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 8 physical rank 1 will use CUDA device of pe 7 Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 4 physical rank 4 binding to CUDA device 0 on physical node 0: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Info: NAMD 2.11 for CRAY-XE-ugni-smp-BlueWaters-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60701 for gemini_gni-crayxe-persistent-smp Info: Built 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 0.0298973 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.2344 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_membrane_0925/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 1 100.074 0 0 Info: PERIODIC CELL BASIS 2 0 98.3036 0 Info: PERIODIC CELL BASIS 3 0 0 77.7784 Info: PERIODIC CELL CENTER -0.380358 -0.725538 1.44908 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 20000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME Equilibration Info: RESTART FILENAME Equilibration.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0.99 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 17.49 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 3.25315e-06 3.25315e-06 1.93814e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: SHAPE OF CELL IS CONSTRAINED IN X-Y PLANE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 108 108 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from system Info: Attempting to read FFTW data from FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1474839275 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 1qhj_membrane_QwikMD.pdb Info: STRUCTURE FILE 1qhj_membrane_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: 10.5543 Info: Reading pdb file 1qhj_membrane_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.259407 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 80594 ATOMS Info: 65063 BONDS Info: 81337 ANGLES Info: 92351 DIHEDRALS Info: 987 IMPROPERS Info: 225 CROSSTERMS Info: 0 EXCLUSIONS Info: 913 CONSTRAINTS Info: 66657 RIGID BONDS Info: 175125 DEGREES OF FREEDOM Info: 29198 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 29198 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 479053 amu Info: TOTAL CHARGE = 1.41375e-05 e Info: MASS DENSITY = 1.03966 g/cm^3 Info: ATOM DENSITY = 0.10533 atoms/A^3 Info: ***************************** Info: Reading from binary file Annealing.restart.coor Info: Info: Entering startup at 12.5916 s, 162.512 MB of memory in use Info: Startup phase 0 took 0.000362475 s, 162.539 MB of memory in use Info: ADDED 238567 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.191872 s, 184.594 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 0.0100196 s, 190.121 MB of memory in use Info: Startup phase 3 took 0.000208606 s, 190.23 MB of memory in use Info: Startup phase 4 took 0.00170399 s, 193.66 MB of memory in use Info: Startup phase 5 took 0.000224171 s, 193.91 MB of memory in use Info: PATCH GRID IS 11 (PERIODIC) BY 5 (PERIODIC) BY 4 (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 -0.00909279 0.00452345 0.013414 Info: LARGEST PATCH (86) HAS 421 ATOMS Info: TORUS A SIZE 24 USING 3 Info: TORUS B SIZE 24 USING 0 1 Info: TORUS C SIZE 24 USING 18 19 20 21 22 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 0.0653002 s, 208.43 MB of memory in use Info: PME using 54 and 54 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 5 8 10 12 17 19 22 24 26 ... Info: PME TRANS LOCATIONS: 1 2 6 9 13 15 16 20 23 25 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.272428 s, 208.957 MB of memory in use Info: Startup phase 8 took 0.00384398 s, 206.617 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0023937 s, 206.617 MB of memory in use Info: CREATING 7794 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 347 unique exclusion lists needing 1248 bytes Pe 3 hosts 0 local and 6 remote patches for pe 4 Pe 0 hosts 0 local and 5 remote patches for pe 4 Pe 1 hosts 0 local and 8 remote patches for pe 4 Pe 6 hosts 0 local and 12 remote patches for pe 4 Pe 5 hosts 0 local and 5 remote patches for pe 4 Pe 2 hosts 0 local and 7 remote patches for pe 4 Pe 4 hosts 0 local and 9 remote patches for pe 4 Pe 12 hosts 0 local and 5 remote patches for pe 7 Pe 13 hosts 0 local and 8 remote patches for pe 7 Pe 11 hosts 0 local and 6 remote patches for pe 7 Pe 7 hosts 0 local and 12 remote patches for pe 7 Pe 9 hosts 0 local and 10 remote patches for pe 7 Pe 8 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 5 remote patches for pe 7 Info: Startup phase 10 took 0.0521615 s, 208.656 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 0.000434141 s, 208.777 MB of memory in use Info: Startup phase 12 took 0.000109136 s, 209.023 MB of memory in use Info: Finished startup at 13.1927 s, 209.023 MB of memory in use TCL: Running for 500000 steps Pe 4 has 0 local and 52 remote patches and 0 local and 230 remote computes. Pe 7 has 0 local and 51 remote patches and 0 local and 253 remote computes. PRESSURE: 0 -80.3692 58.2717 61.575 79.4059 -47.3564 -96.3981 105.537 -74.237 210.089 GPRESSURE: 0 -90.1441 44.4373 90.7411 11.0243 55.81 -71.93 52.0564 -49.211 201.189 Warning: Energy evaluation is expensive, increase outputEnergies to 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 3982.7451 20216.4279 15064.9527 215.7619 -203474.0947 2894.2925 115.4856 0.0000 51238.5346 -109745.8944 294.4686 -160984.4289 -109389.5804 294.4686 27.4545 55.6184 765159.1888 27.4545 55.6184 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 13.2859 LDB: ============== END OF LOAD BALANCING =============== 13.2861 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.2878 PRESSURE: 40 171.768 4.92603 190.948 21.3962 252.794 162.437 257.468 138.735 -22.6643 GPRESSURE: 40 146.078 -26.4286 181.969 98.9789 313.735 97.1907 235.111 129.183 24.7619 PRESSAVG: 40 -73.0053 51.5687 -4.73314 74.9108 102.673 48.4816 47.5585 41.7207 55.5918 GPRESSAVG: 40 -70.4422 45.9796 -12.4726 73.5004 109.97 40.5748 46.4121 34.246 45.8852 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.231887, 0.00390425/step Wall: 0.231887, 0.00390425/step, 0.542214 hours remaining, 223.074219 MB of memory in use. ENERGY: 40 3847.0223 20162.3072 15130.6763 244.8877 -203605.5809 3075.7938 109.3405 0.0000 51461.5783 -109573.9747 295.7504 -161035.5530 -109218.1288 294.8017 133.9658 161.5250 764114.5788 28.4198 28.4709 PRESSURE: 80 -57.2517 238.222 -152.666 219.537 23.1326 -93.433 -69.085 -57.734 -128.849 GPRESSURE: 80 -14.7099 99.6313 -174.962 141.653 31.027 -14.4031 -157.596 -58.2571 -96.4782 PRESSAVG: 80 -49.5084 73.832 -122.739 68.8197 56.1561 -33.5634 -43.7688 -39.3413 -63.1076 GPRESSAVG: 80 -47.5653 75.1484 -120.724 75.9012 41.8054 -44.303 -32.177 -21.4839 -50.3754 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.37077, 0.00347207/step Wall: 0.37077, 0.00347207/step, 0.482155 hours remaining, 223.195312 MB of memory in use. ENERGY: 80 3873.5936 20277.4065 15075.2081 236.1307 -203173.7748 2676.8578 115.7271 0.0000 51205.1015 -109713.7495 294.2764 -160918.8510 -109355.4319 294.7808 -54.3227 -26.7203 765273.7841 -18.8200 -18.7118 LDB: ============= START OF LOAD BALANCING ============== 13.5665 LDB: Largest compute 6997 load 0.023041 is 15.2% of average load 0.151369 LDB: Average compute 0.003480 is 2.3% of average load 0.151369 LDB: Partitioning computes with target load 0.015137 LDB: Increased migratable compute count from 1320 to 1320 LDB: Largest unpartitionable compute is 0.023041 LDB: ============== END OF LOAD BALANCING =============== 13.5711 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.576 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00355951 s/step 0.020599 days/ns 225.559 MB memory LDB: ============= START OF LOAD BALANCING ============== 13.6387 LDB: ============== END OF LOAD BALANCING =============== 13.6388 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.6404 PRESSURE: 120 -129.382 184.96 -33.7659 174.675 260.24 -206.02 -43.1672 -113.936 584.481 GPRESSURE: 120 -104.555 215.063 12.6052 123.769 272.09 -121.046 -37.7499 10.8231 632.387 PRESSAVG: 120 39.521 108.759 0.434314 86.4117 -30.3085 -39.0165 37.9283 33.485 11.6673 GPRESSAVG: 120 40.7167 102.092 -4.56769 99.7482 -23.6506 -21.3776 26.7938 23.7839 3.4456 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.507466, 0.00341741/step Wall: 0.507466, 0.00341741/step, 0.474526 hours remaining, 228.914062 MB of memory in use. ENERGY: 120 3945.5850 20173.2335 15132.2653 243.9387 -203282.0502 2772.0066 117.9748 0.0000 51249.4579 -109647.5883 294.5313 -160897.0462 -109283.6596 294.7604 238.4463 266.6408 765031.0914 6.9599 6.8372 PRESSURE: 160 -221.59 15.2258 50.1404 31.9643 19.4068 -299.489 47.1153 -213.065 -12.6757 GPRESSURE: 160 -150.32 54.6895 19.5242 -33.3327 81.519 -323.176 22.1745 -197.195 -46.035 PRESSAVG: 160 -118.119 54.1059 -121.598 66.7113 107.759 -168.752 -145.54 -67.5901 11.5755 GPRESSAVG: 160 -117.809 63.7455 -121.458 54.8229 104.725 -172.966 -137.231 -71.5692 14.6015 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.631822, 0.0031089/step Wall: 0.631822, 0.0031089/step, 0.431654 hours remaining, 228.914062 MB of memory in use. ENERGY: 160 3968.1511 20223.1117 15096.4668 242.7994 -203208.9700 2625.1613 116.9648 0.0000 51351.4703 -109584.8445 295.1176 -160936.3149 -109233.8369 295.4596 -71.6197 -38.2785 765590.6562 0.4051 0.5060 LDB: ============= START OF LOAD BALANCING ============== 13.8891 LDB: Largest compute 7015 load 0.023379 is 15.5% of average load 0.151275 LDB: Average compute 0.003456 is 2.3% of average load 0.151275 LDB: TIME 13.8923 LOAD: AVG 0.151275 MAX 0.231036 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 228.914 MB LDB: TIME 13.8939 LOAD: AVG 0.151275 MAX 0.160177 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 TorusLB MEM: 228.922 MB LDB: ============== END OF LOAD BALANCING =============== 13.897 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.9017 PRESSURE: 200 -391.017 -121.399 131.145 -113.927 -344.887 -221.52 103.032 -100.663 -96.6876 GPRESSURE: 200 -345.549 -102.984 128.581 -52.9646 -312.936 -199.584 111.558 -47.9788 -85.9602 PRESSAVG: 200 70.1695 36.4175 -67.7529 47.7414 -73.1884 -136.507 -75.6625 -40.2614 -59.4336 GPRESSAVG: 200 71.813 26.6166 -63.7596 46.3375 -70.391 -143.002 -82.3497 -30.8259 -63.9897 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.0031065 s/step 0.0179774 days/ns 226.156 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.768418, 0.00341488/step Wall: 0.768417, 0.00341489/step, 0.4741 hours remaining, 226.363281 MB of memory in use. ENERGY: 200 3954.8899 20284.4492 15044.6259 242.5603 -203132.4616 2464.8180 126.7661 0.0000 51472.6312 -109541.7210 295.8139 -161014.3522 -109189.5879 296.0069 -277.5305 -248.1486 765959.0827 -20.8175 -20.8559 PRESSURE: 240 212.493 -25.0543 -172.473 -17.435 -152.321 -65.5747 -194.821 -50.8733 -320.89 GPRESSURE: 240 248.78 -6.30652 -101.61 -1.91373 -164.189 -100.544 -282.147 -36.9214 -278.855 PRESSAVG: 240 -33.2221 -8.54994 30.2195 -6.61719 102.564 -5.38424 -9.29667 82.4937 30.4722 GPRESSAVG: 240 -34.4368 -2.61264 33.6793 -1.43029 96.7022 4.47419 -14.2862 71.328 35.9372 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.890683, 0.00305663/step Wall: 0.890682, 0.00305663/step, 0.424328 hours remaining, 226.363281 MB of memory in use. ENERGY: 240 3936.6244 20307.7479 15024.3030 241.8508 -203407.5148 2987.8382 113.9620 0.0000 51233.3280 -109561.8605 294.4386 -160795.1885 -109223.7548 295.5213 -86.9062 -64.7548 765266.8864 33.2714 32.7342 PRESSURE: 280 74.3047 -32.249 -60.7737 -29.7827 -58.8913 -30.2691 -37.0737 -95.3965 -530.389 GPRESSURE: 280 95.2896 68.8718 -53.4924 -163.212 -13.7147 -83.2542 -32.592 -45.0443 -517.546 PRESSAVG: 280 -31.7989 -3.90652 -122.016 1.01391 11.3229 28.3108 -120.494 -11.9969 46.8405 GPRESSAVG: 280 -28.4263 -7.79973 -130.498 -1.68735 15.6566 20.3729 -111.622 -1.9027 41.3646 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.01355, 0.00307161/step Wall: 1.01355, 0.00307161/step, 0.426374 hours remaining, 226.363281 MB of memory in use. ENERGY: 280 3899.2578 20298.0210 15045.6384 255.4770 -203408.4614 2758.3873 114.8102 0.0000 51492.3706 -109544.4989 295.9274 -161036.8695 -109188.4748 295.1199 -171.6586 -145.3238 765463.8891 8.7882 9.5317 LDB: ============= START OF LOAD BALANCING ============== 14.209 LDB: Largest compute 6997 load 0.029422 is 15.3% of average load 0.192086 LDB: Average compute 0.004374 is 2.3% of average load 0.192086 LDB: TIME 14.2123 LOAD: AVG 0.192086 MAX 0.207646 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 226.363 MB LDB: TIME 14.2127 LOAD: AVG 0.192086 MAX 0.207646 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 226.363 MB LDB: TIME 14.2128 LOAD: AVG 0.192086 MAX 0.207646 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 226.363 MB LDB: ============== END OF LOAD BALANCING =============== 14.2147 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.2195 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00307106 s/step 0.0177723 days/ns 228.105 MB memory PRESSURE: 320 -183.966 10.2094 -45.1483 -0.405528 120.828 75.5926 17.0017 -0.444075 -90.7339 GPRESSURE: 320 -155.971 28.4984 -72.3622 -20.2534 95.9012 91.6463 63.7189 -20.6733 16.1802 PRESSAVG: 320 -1.99989 15.7308 -92.0379 14.1971 -11.619 -2.51726 -50.8077 -80.428 -38.1877 GPRESSAVG: 320 -7.96674 28.1493 -81.7544 13.1015 -9.64135 -1.55579 -54.4752 -89.2436 -33.2999 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.14732, 0.00334434/step Wall: 1.14732, 0.00334434/step, 0.464195 hours remaining, 228.308594 MB of memory in use. ENERGY: 320 3976.8313 20247.6210 14992.5837 241.8432 -203577.8778 3010.5448 114.6099 0.0000 51477.6445 -109516.1994 295.8427 -160993.8439 -109167.3661 296.0154 -51.2906 -14.6300 765585.3739 -17.2689 -16.9693 PRESSURE: 360 123.632 -16.3341 -30.6406 -61.1009 -256.779 189.911 119.556 119.298 310.982 GPRESSURE: 360 169.158 9.8567 -63.0384 50.7102 -208.402 214.102 31.8733 201.692 305.857 PRESSAVG: 360 -4.67866 77.1469 -90.4118 44.3745 -31.2695 80.1187 18.1805 1.34825 36.7596 GPRESSAVG: 360 -1.02092 71.3591 -93.639 47.1718 -36.0697 82.0416 15.2863 6.70188 36.1152 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.27077, 0.00308617/step Wall: 1.27077, 0.00308617/step, 0.428326 hours remaining, 228.308594 MB of memory in use. ENERGY: 360 3988.0391 20112.3997 15083.1793 237.7510 -203424.6112 2930.1638 116.9348 0.0000 51333.7799 -109622.3635 295.0159 -160956.1435 -109261.6822 295.3423 59.2787 88.8707 765302.8022 0.2705 -0.3251 LDB: ============= START OF LOAD BALANCING ============== 14.5273 LDB: Largest compute 7020 load 0.028920 is 15.1% of average load 0.191896 LDB: Average compute 0.004365 is 2.3% of average load 0.191896 LDB: TIME 14.5306 LOAD: AVG 0.191896 MAX 0.209046 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 228.309 MB LDB: TIME 14.531 LOAD: AVG 0.191896 MAX 0.209046 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 228.309 MB LDB: TIME 14.5311 LOAD: AVG 0.191896 MAX 0.209046 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 228.309 MB LDB: ============== END OF LOAD BALANCING =============== 14.5332 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.5378 PRESSURE: 400 137.298 178.623 -40.7363 163.208 -0.496754 -119.828 101.45 -138.082 -121.018 GPRESSURE: 400 146.757 144.787 -68.0919 177.736 54.2725 -137.623 59.9584 -226.722 -110.214 PRESSAVG: 400 16.9037 93.9157 -147.522 61.1728 80.0066 -23.7525 13.1326 -68.1859 10.8949 GPRESSAVG: 400 10.6913 88.5654 -145.505 62.7269 87.2161 -15.5692 22.1988 -74.418 8.60561 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0030781 s/step 0.0178131 days/ns 227.531 MB memory TIMING: 400 CPU: 1.4045, 0.00334331/step Wall: 1.4045, 0.00334331/step, 0.463977 hours remaining, 227.734375 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: 400 3963.5326 20341.9035 15078.4785 240.6906 -203597.6854 2987.0632 109.6125 0.0000 51284.6764 -109591.7281 294.7337 -160876.4045 -109250.8044 295.4486 5.2612 30.2719 763772.5497 35.9351 35.5043 PRESSURE: 440 -229.587 -61.5041 -110.418 -60.9336 294.756 -47.0622 -40.0105 -78.3507 134.991 GPRESSURE: 440 -147.239 -59.0025 -102.408 39.8712 289.758 -15.7788 31.7451 -81.4445 149.502 PRESSAVG: 440 -16.6293 -29.7326 -118.718 -30.1415 -18.4674 3.18041 -10.5972 -18.4566 18.7025 GPRESSAVG: 440 -10.9838 -18.5623 -123.166 -39.6039 -25.8568 -4.30929 -11.8481 -21.9912 20.2848 TIMING: 440 CPU: 1.5269, 0.00305995/step Wall: 1.5269, 0.00305995/step, 0.424619 hours remaining, 227.734375 MB of memory in use. ENERGY: 440 3878.0022 20185.7031 15019.3954 241.1184 -203403.5655 2835.4156 109.3990 0.0000 51667.9168 -109466.6150 296.9362 -161134.5318 -109105.0807 295.5509 66.7199 97.3404 763891.5135 -5.4647 -5.5186 PRESSURE: 480 198.757 219.533 44.1297 212.237 365.39 -39.7137 77.869 -70.8909 43.0059 GPRESSURE: 480 187.321 155.697 2.33447 259.871 433.599 -38.4768 117.652 -16.8656 83.4555 PRESSAVG: 480 0.806593 60.8646 -117.082 55.0097 51.4637 117.702 -76.3494 78.8528 -25.8153 GPRESSAVG: 480 -4.45153 58.4321 -115.306 65.3967 62.3932 121.758 -78.1268 90.9641 -31.2136 TIMING: 480 CPU: 1.64959, 0.0030673/step Wall: 1.64959, 0.0030673/step, 0.425605 hours remaining, 227.734375 MB of memory in use. ENERGY: 480 3903.2087 20159.6438 15032.2706 224.7273 -203159.4708 2857.9278 117.8903 0.0000 51531.8515 -109331.9507 296.1543 -160863.8023 -108980.8685 295.9727 202.3844 234.7921 763465.9164 8.8183 8.9094 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00307165 s/step 0.0177757 days/ns 227.734 MB memory PRESSURE: 520 -82.8434 181.62 -19.512 155.25 144.647 -176.172 12.3637 -211.284 503.122 GPRESSURE: 520 -8.78981 18.9334 -23.6977 148.378 140.165 -160.524 -52.9503 -134.433 535.805 PRESSAVG: 520 -84.5434 131.318 -118.59 119.083 73.5064 26.5948 -81.8103 -13.4381 25.3657 GPRESSAVG: 520 -76.2005 123.938 -118.347 113.463 58.6524 16.8546 -89.8159 -16.2218 31.488 TIMING: 520 CPU: 1.77316, 0.00308918/step Wall: 1.77316, 0.00308917/step, 0.428606 hours remaining, 227.734375 MB of memory in use. ENERGY: 520 3897.4362 20257.3564 15109.7289 247.3785 -203632.4884 3207.2555 115.2199 0.0000 51515.1178 -109282.9952 296.0581 -160798.1130 -108933.3548 296.2311 188.3086 222.3934 764038.1364 4.7763 4.6467 PRESSURE: 560 -174.321 56.3112 190.599 27.5297 -108.56 72.5291 252.807 126.034 -27.1065 GPRESSURE: 560 -185.578 78.966 140.917 120.108 24.3477 99.5551 167.567 64.7538 -87.6405 PRESSAVG: 560 72.9545 44.3576 22.0203 13.5485 14.7425 24.3218 62.0733 37.7208 -7.38351 GPRESSAVG: 560 61.961 45.6413 15.3251 26.3949 28.2242 28.8893 70.986 32.4843 -10.9786 TIMING: 560 CPU: 1.89677, 0.00309043/step Wall: 1.89677, 0.00309043/step, 0.428746 hours remaining, 227.734375 MB of memory in use. ENERGY: 560 3942.0024 20189.9052 15074.1280 237.4663 -203108.7572 2618.2246 117.0907 0.0000 51663.4318 -109266.5082 296.9105 -160929.9400 -108900.0046 296.8607 -103.3292 -82.9570 765636.2821 26.7712 26.4022 PRESSURE: 600 -78.8412 265.857 -63.9957 263.378 296.325 -264.829 -11.7804 -120.83 219.07 GPRESSURE: 600 -57.9441 203.182 -121.759 223.869 287.814 -295.801 27.5572 -181.232 310.557 PRESSAVG: 600 -62.9814 40.2308 -23.8078 18.3108 -23.6356 -98.309 39.0528 2.9091 72.1837 GPRESSAVG: 600 -59.6224 44.4121 -24.9034 1.78835 -28.1992 -96.5862 42.7824 2.57245 74.4564 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00308476 s/step 0.0178516 days/ns 227.734 MB memory TIMING: 600 CPU: 2.02034, 0.00308915/step Wall: 2.02034, 0.00308915/step, 0.428534 hours remaining, 227.734375 MB of memory in use. ENERGY: 600 3945.2117 20096.9891 15023.6893 240.2860 -203197.7338 3002.9326 106.2983 0.0000 51609.4781 -109172.8487 296.6004 -160782.3269 -108812.9494 296.0864 145.5177 180.1422 765495.9884 -4.8111 -4.4551 PRESSURE: 640 669.964 48.9148 -216.628 65.4737 320.267 -36.0675 -201.78 108.651 466.867 GPRESSURE: 640 620.916 18.7659 -210.993 89.886 425.522 -25.087 -121.208 146.876 493.638 PRESSAVG: 640 1.9541 128.595 -120.059 141.918 43.9955 -70.5283 -87.0902 82.322 -52.4936 GPRESSAVG: 640 0.679058 131.013 -118.023 147.132 41.7979 -70.718 -91.513 92.9007 -48.504 TIMING: 640 CPU: 2.14295, 0.00306531/step Wall: 2.14295, 0.00306531/step, 0.425193 hours remaining, 227.734375 MB of memory in use. ENERGY: 640 3947.8855 20139.1273 15076.3584 254.1945 -204041.3925 3468.2104 112.0564 0.0000 51882.2789 -109161.2811 298.1682 -161043.5601 -108798.8631 296.9384 485.6993 513.3587 762580.7205 -2.1813 -2.0090 PRESSURE: 680 228.371 -60.1852 -90.8628 -13.038 -109.278 -32.3811 -102.958 13.5611 86.95 GPRESSURE: 680 265.356 -81.3184 -6.86025 -28.5535 -37.4831 -106.463 -241.02 -8.17852 97.6569 PRESSAVG: 680 155.376 -57.7804 -96.5183 -30.3372 -87.4517 -28.2083 -101.22 63.6626 24.3165 GPRESSAVG: 680 158.257 -67.409 -93.1831 -32.331 -84.8401 -24.3991 -93.0259 50.4813 18.9599 TIMING: 680 CPU: 2.26546, 0.00306259/step Wall: 2.26546, 0.00306259/step, 0.424781 hours remaining, 227.734375 MB of memory in use. ENERGY: 680 4055.6348 20130.5034 15105.0903 228.0476 -203270.9800 3068.6351 122.0174 0.0000 51606.7150 -108954.3363 296.5845 -160561.0513 -108595.6542 296.8853 68.6808 108.5098 763500.1432 30.7471 30.7924 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0030616 s/step 0.0177176 days/ns 227.734 MB memory PRESSURE: 720 214.359 -252.629 -1.14137 -207.842 56.01 15.6072 22.9776 -28.5308 201.353 GPRESSURE: 720 287.954 -141.791 -29.4778 -208.295 88.8975 110.622 58.7042 -28.5945 172.254 PRESSAVG: 720 166.81 -58.3238 -25.9591 -12.3417 -60.3123 -30.1173 -19.4804 -25.5791 -83.795 GPRESSAVG: 720 166.757 -47.0577 -14.4697 -10.3461 -62.6076 -34.8157 -32.2117 -13.4857 -79.4927 TIMING: 720 CPU: 2.38837, 0.00307288/step Wall: 2.38837, 0.00307288/step, 0.426174 hours remaining, 227.734375 MB of memory in use. ENERGY: 720 3944.0665 20401.3219 15022.6670 247.2546 -203011.0807 2812.0686 110.6190 0.0000 51569.8499 -108903.2333 296.3726 -160473.0832 -108546.1812 297.0065 157.2405 183.0351 764955.2249 7.5675 8.2189 PRESSURE: 760 -96.6625 -128.746 60.0455 -112.795 -228.065 100.619 68.8925 25.8909 -17.5087 GPRESSURE: 760 -110.056 -178.422 -4.35923 -99.7577 -140.507 61.8392 101.675 9.33784 1.9131 PRESSAVG: 760 162.261 -37.9583 10.752 0.894361 -163.259 82.3797 24.5214 -7.55092 52.1309 GPRESSAVG: 760 160.176 -46.9137 2.98704 -9.77172 -155.639 79.6229 26.8094 -6.72538 46.673 TIMING: 760 CPU: 2.51081, 0.00306096/step Wall: 2.51081, 0.00306096/step, 0.424487 hours remaining, 227.734375 MB of memory in use. ENERGY: 760 3988.1236 20275.2211 15037.1834 249.0313 -202809.1780 2524.7774 102.6858 0.0000 51718.1555 -108914.0000 297.2250 -160632.1555 -108554.4947 296.9392 -114.0787 -82.8833 765490.6300 17.0444 17.0701 PRESSURE: 800 302.402 -107.334 -79.2017 -91.5413 35.7315 -60.7216 -28.8772 -75.4806 -164.851 GPRESSURE: 800 354.403 -153.746 -39.0634 -58.5471 43.4349 -65.3639 -56.461 -99.3029 -123.553 PRESSAVG: 800 36.0791 -75.8007 -53.9251 -70.5328 -28.982 94.3447 -15.2227 58.2919 -96.3969 GPRESSAVG: 800 41.6742 -78.9379 -54.0595 -55.0806 -31.3417 86.3135 -14.451 57.0998 -96.5789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0030742 s/step 0.0177905 days/ns 227.734 MB memory TIMING: 800 CPU: 2.63411, 0.00308257/step Wall: 2.63411, 0.00308257/step, 0.42745 hours remaining, 227.734375 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: 800 3958.5091 20338.0458 15039.5773 250.3035 -203366.2863 2917.1226 107.9340 0.0000 51849.1902 -108905.6039 297.9780 -160754.7941 -108546.8542 297.1581 57.7607 91.4285 764381.9089 -29.7666 -28.7488 PRESSURE: 840 -149.499 92.6757 -43.8413 56.3566 33.7457 240.953 -15.4534 250.308 -12.0195 GPRESSURE: 840 -127.441 9.6491 -117.224 63.6825 115.771 158.971 3.13865 264.884 -21.1914 PRESSAVG: 840 -20.7515 -45.1552 3.18075 -54.6768 -109.587 7.03736 38.6588 -0.219518 12.337 GPRESSAVG: 840 -21.8838 -40.1813 5.54875 -59.4407 -106.957 14.8841 35.9575 -1.28449 9.46921 TIMING: 840 CPU: 2.75719, 0.00307687/step Wall: 2.75719, 0.00307687/step, 0.426625 hours remaining, 227.734375 MB of memory in use. ENERGY: 840 3945.5380 20279.4204 15087.7265 241.2837 -202872.3632 2653.3321 119.2972 0.0000 51642.1583 -108903.6069 296.7882 -160545.7652 -108541.0529 297.2224 -42.5910 -10.9537 764983.5492 -39.3340 -39.7906 PRESSURE: 880 -369.085 66.7318 -33.4453 -63.0028 -66.6998 -316.509 -79.8997 -217.434 -78.4897 GPRESSURE: 880 -232.849 20.1437 -24.9611 56.3054 -192.55 -350.945 -16.8916 -300.758 -12.4712 PRESSAVG: 880 -88.7272 95.8167 -31.1101 14.402 67.8645 -52.2323 -45.2629 11.036 -24.5947 GPRESSAVG: 880 -88.7349 95.7179 -38.9011 23.2786 59.3978 -50.5516 -50.5125 9.02553 -16.4393 TIMING: 880 CPU: 2.88013, 0.00307346/step Wall: 2.88013, 0.00307346/step, 0.426118 hours remaining, 227.734375 MB of memory in use. ENERGY: 880 3968.5580 20222.9628 15127.5387 246.9605 -202995.0320 2673.2276 116.1112 0.0000 51684.4146 -108955.2586 297.0310 -160639.6731 -108597.0550 296.3811 -171.4247 -145.9565 764791.4312 -15.1525 -15.2588 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00307769 s/step 0.0178107 days/ns 227.734 MB memory PRESSURE: 920 512.287 239.074 144.446 88.9197 91.5621 -35.1514 55.2487 26.1646 238.717 GPRESSURE: 920 437.416 99.6697 124.121 41.0199 159.154 -21.2929 102.635 132.282 319.936 PRESSAVG: 920 44.4917 193.951 60.1074 46.006 -119.118 -107.6 -1.46052 -13.3877 25.9609 GPRESSAVG: 920 40.6495 190.487 69.5094 38.9092 -115.835 -103.44 17.7009 -24.1498 26.507 TIMING: 920 CPU: 3.00351, 0.00308465/step Wall: 3.00351, 0.00308465/step, 0.427635 hours remaining, 227.734375 MB of memory in use. ENERGY: 920 3973.8599 20297.7610 15133.3618 238.0234 -203263.3919 2929.8194 122.2396 0.0000 51635.1496 -108933.1773 296.7479 -160568.3268 -108585.0311 296.3322 280.8553 305.5020 764918.4455 -16.2219 -16.2262 PRESSURE: 960 -30.6909 -293.184 179.355 -408.025 235.02 9.34455 125.561 4.34301 235.704 GPRESSURE: 960 89.7799 -240.073 138.52 -333.434 166.535 -8.65052 96.2135 53.6104 250.406 PRESSAVG: 960 81.3853 60.1528 43.9957 -70.1352 53.7771 27.0529 -39.8123 62.8939 -83.0151 GPRESSAVG: 960 85.0931 59.754 40.9934 -75.7755 57.6999 26.0772 -48.2874 59.7543 -91.4001 TIMING: 960 CPU: 3.12707, 0.00308904/step Wall: 3.12707, 0.00308905/step, 0.42821 hours remaining, 227.734375 MB of memory in use. ENERGY: 960 3956.1043 20148.5833 15162.3474 248.1503 -202501.3619 2536.2143 116.5629 0.0000 51470.4202 -108862.9793 295.8012 -160333.3995 -108499.4191 296.9496 146.6778 168.9069 765637.6172 17.3824 17.1310 PRESSURE: 1000 62.1374 92.6738 -142.554 71.4385 -258.491 300.934 -138.417 182.333 -111.372 GPRESSURE: 1000 22.8021 77.7109 -43.3228 102.492 -128.198 350.675 -117.03 42.1904 -86.7331 PRESSAVG: 1000 -5.77619 26.2511 24.8774 -48.4992 -22.98 133.532 7.26546 65.2166 -8.19166 GPRESSAVG: 1000 -1.4369 32.4738 27.0674 -52.8816 -30.4572 123.568 9.36753 85.12 -3.92722 TIMING: 1000 CPU: 3.25593, 0.00322153/step Wall: 3.25593, 0.00322152/step, 0.446539 hours remaining, 230.308594 MB of memory in use. ENERGY: 1000 4041.5669 20271.3717 15015.5271 248.3763 -202648.8288 2649.4546 114.3576 0.0000 51569.5938 -108738.5808 296.3712 -160308.1746 -108383.1431 296.3957 -102.5753 -64.0430 765154.0880 -12.3159 -11.9404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 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 0.018 seconds, 230.383 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.007 seconds, 230.418 MB of memory in use PRESSURE: 1040 -20.0534 204.639 249.412 270.013 -319.574 -233.718 230.942 -386.027 359.724 GPRESSURE: 1040 126.816 176.504 115.166 285.424 -379.919 -165.546 216.399 -308.489 359.672 PRESSAVG: 1040 100.917 15.1413 30.2647 39.7483 -48.4436 55.4517 32.5161 -87.757 8.39846 GPRESSAVG: 1040 94.0473 12.9961 12.9648 49.3486 -44.8864 71.3652 34.0851 -95.2207 9.87934 TIMING: 1040 CPU: 3.4335, 0.00443924/step Wall: 3.4335, 0.00443924/step, 0.615279 hours remaining, 230.441406 MB of memory in use. ENERGY: 1040 4020.0379 20335.1434 15116.1691 245.8102 -202887.0576 2617.0229 111.1056 0.0000 51651.6206 -108790.1481 296.8426 -160441.7686 -108438.1799 297.2225 6.6990 35.5230 765782.1547 20.2907 19.6801 PRESSURE: 1080 -29.1522 27.4864 -40.1227 136.959 -321.54 44.6486 -56.9622 -106.251 -63.4201 GPRESSURE: 1080 14.2267 -30.5876 -50.4603 109.504 -293.436 51.6679 11.2224 -98.4019 -19.9517 PRESSAVG: 1080 44.3213 -6.18819 -4.99607 90.8248 -100.352 89.5294 -19.1258 -63.0162 7.66216 GPRESSAVG: 1080 49.5139 -7.27617 12.593 87.3593 -101.696 79.4065 -24.1931 -60.0076 5.30259 TIMING: 1080 CPU: 3.55562, 0.00305287/step Wall: 3.55562, 0.00305287/step, 0.423094 hours remaining, 230.441406 MB of memory in use. ENERGY: 1080 3987.6368 20192.6276 15116.2858 261.0125 -202642.9426 2539.1904 117.0567 0.0000 51676.5635 -108752.5691 296.9859 -160429.1327 -108391.5007 296.9572 -138.0375 -99.7203 766344.7037 -16.1229 -15.6264 PRESSURE: 1120 -116.245 62.551 217.755 198.459 -114.978 147.898 177.957 21.3787 -165.311 GPRESSURE: 1120 -52.7283 209.535 157.612 182.042 -116.362 138.025 -11.8034 30.1554 -158.573 PRESSAVG: 1120 8.97709 8.96761 35.0988 127.706 -122.113 140.778 -0.147268 9.36514 4.67995 GPRESSAVG: 1120 7.87443 11.5444 28.5454 127.638 -118.558 143.432 -6.33526 -1.53246 2.66388 TIMING: 1120 CPU: 3.67839, 0.00306929/step Wall: 3.67839, 0.00306929/step, 0.425335 hours remaining, 230.441406 MB of memory in use. ENERGY: 1120 4043.1553 20243.2944 15109.7615 245.7708 -202884.9987 2584.2915 118.4336 0.0000 51907.3545 -108632.9370 298.3123 -160540.2915 -108268.8374 297.1294 -132.1779 -109.2210 766759.2621 -36.1521 -36.0066 PRESSURE: 1160 70.9532 -171.687 -170.697 -46.5743 -260.417 43.7324 -152.084 -63.218 215.511 GPRESSURE: 1160 62.1009 -207.884 -170.643 60.9043 -181.227 -2.19864 -134.127 -7.09469 254.025 PRESSAVG: 1160 -46.5637 -92.2536 28.8777 40.6477 55.4512 118.993 14.8778 -0.167796 -8.80299 GPRESSAVG: 1160 -54.7191 -88.9171 37.009 49.3642 58.1807 112.191 24.883 3.6221 -2.44928 TIMING: 1160 CPU: 3.80149, 0.00307756/step Wall: 3.80149, 0.00307757/step, 0.426448 hours remaining, 230.441406 MB of memory in use. ENERGY: 1160 3923.3278 20160.9278 15010.8514 261.2965 -203068.9999 2924.1387 120.5626 0.0000 52074.8994 -108592.9957 299.2752 -160667.8952 -108227.1788 297.8133 8.6824 44.9664 766109.7378 0.0282 0.3374 PRESSURE: 1200 23.5773 22.5563 69.5349 110.263 35.7187 365.284 117.414 273.091 -84.018 GPRESSURE: 1200 46.8585 62.1283 87.0523 -15.8851 103.496 261.898 151.257 137.616 -101.532 PRESSAVG: 1200 79.4098 -79.6126 4.06095 34.1584 24.9346 106.27 31.7077 12.4406 18.0284 GPRESSAVG: 1200 90.8147 -91.7581 3.63691 33.6634 16.7315 113.989 24.4521 7.69505 14.805 TIMING: 1200 CPU: 3.92434, 0.00307122/step Wall: 3.92434, 0.00307122/step, 0.425535 hours remaining, 230.441406 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: 1200 3906.2483 20225.3260 15112.3404 260.7359 -202532.6689 2684.2691 116.4243 0.0000 51599.5678 -108627.7571 296.5434 -160227.3249 -108277.1972 297.5084 -8.2407 16.2743 766989.7425 40.7909 40.7837 PRESSURE: 1240 -123.231 221.301 59.7819 191.613 433.045 135.545 77.1239 98.85 -145.422 GPRESSURE: 1240 -91.7651 352.568 -9.74537 182.723 399.653 186.303 78.3136 79.3106 -63.1151 PRESSAVG: 1240 -51.2649 16.5554 25.5604 40.3339 0.921067 157.692 59.4774 87.9022 23.0498 GPRESSAVG: 1240 -59.1884 26.6105 22.6177 39.4112 6.52731 147.644 53.2153 96.7009 24.4416 TIMING: 1240 CPU: 4.04701, 0.00306678/step Wall: 4.04701, 0.00306678/step, 0.424885 hours remaining, 230.441406 MB of memory in use. ENERGY: 1240 4011.8680 20336.7590 15116.7238 262.0444 -203312.5474 3085.5471 116.4055 0.0000 51721.0630 -108662.1366 297.2417 -160383.1996 -108310.6477 296.9651 54.7975 81.5911 765583.3980 -9.0980 -9.4065 PRESSURE: 1280 -137.898 -165.251 87.2067 -283.202 -98.0376 96.9317 132.253 76.3751 -159.402 GPRESSURE: 1280 -78.2302 -173.771 9.261 -234.823 -124.517 92.0425 124.4 79.4353 -122.325 PRESSAVG: 1280 53.6073 97.2695 2.58299 18.7077 99.6846 129.487 28.7479 91.0837 38.8298 GPRESSAVG: 1280 57.207 102.729 -9.17496 2.51644 98.081 135.721 48.4417 83.4527 37.0643 TIMING: 1280 CPU: 4.17077, 0.00309397/step Wall: 4.17077, 0.00309397/step, 0.428617 hours remaining, 230.441406 MB of memory in use. ENERGY: 1280 3995.0937 20246.5383 15183.3768 241.2940 -203125.3906 2932.7155 119.0736 0.0000 51798.7510 -108608.5475 297.6881 -160407.2985 -108242.0079 297.9440 -131.7793 -108.3574 766219.7130 64.0405 64.1174 PRESSURE: 1320 -277.867 23.7124 -248.817 -104.001 -430.459 -6.02505 -278.05 47.2346 -57.8816 GPRESSURE: 1320 -190.669 0.709232 -205.163 -89.8577 -397.606 -28.6189 -184.509 42.9072 -86.8158 PRESSAVG: 1320 -33.0067 7.21371 -162.546 -118.699 -56.3036 46.1398 -137.69 69.6782 48.4429 GPRESSAVG: 1320 -28.6575 -6.44965 -153.374 -102.734 -58.2076 41.7649 -139.959 73.6069 45.9771 TIMING: 1320 CPU: 4.29346, 0.00306732/step Wall: 4.29346, 0.00306732/step, 0.424891 hours remaining, 230.441406 MB of memory in use. ENERGY: 1320 4011.9910 20354.2047 15068.1960 229.9330 -202758.9416 2595.5717 119.8722 0.0000 51772.5105 -108606.6626 297.5373 -160379.1731 -108242.6041 296.7054 -255.4027 -225.0301 767626.9699 -13.6225 -13.6293 PRESSURE: 1360 -276.953 -0.573919 96.8783 -134.825 -449.915 118.824 88.431 189.801 -255.005 GPRESSURE: 1360 -206.466 -46.9662 115.589 -100.108 -376.88 97.483 35.4432 102.773 -310.344 PRESSAVG: 1360 103.247 1.69818 7.91809 -128.977 -220.092 -49.455 -26.8482 15.7134 0.36644 GPRESSAVG: 1360 96.8524 0.24441 8.82233 -138.642 -211.498 -51.9862 -33.3532 14.5918 -1.92543 TIMING: 1360 CPU: 4.41521, 0.00304372/step Wall: 4.41521, 0.00304372/step, 0.421589 hours remaining, 230.441406 MB of memory in use. ENERGY: 1360 3987.1413 20271.1588 15167.4094 244.2578 -202693.3135 2618.7116 114.1958 0.0000 51633.5704 -108656.8684 296.7388 -160290.4388 -108307.5144 297.3594 -327.2909 -297.8964 767404.0603 -38.8261 -38.8571 PRESSURE: 1400 -213.5 84.7948 101.857 27.3713 -244.678 -126.252 84.7886 -38.8488 296.069 GPRESSURE: 1400 -224.094 194.734 137.519 -44.7938 -152.195 -75.3727 -40.99 114.722 317.384 PRESSAVG: 1400 18.6598 92.2444 51.4377 -5.93144 52.8796 -108.859 45.8233 -27.8464 15.9416 GPRESSAVG: 1400 27.7293 96.7169 52.369 0.425506 43.9635 -99.822 37.689 -29.4611 15.9556 TIMING: 1400 CPU: 4.53882, 0.00309022/step Wall: 4.53882, 0.00309023/step, 0.427996 hours remaining, 230.441406 MB of memory in use. ENERGY: 1400 4042.4215 20305.1753 15065.7496 261.7550 -203084.6109 2920.3335 107.4474 0.0000 51717.1121 -108664.6166 297.2190 -160381.7287 -108303.1580 297.6860 -54.0365 -19.6352 767064.9507 29.1603 29.2161 PRESSURE: 1440 -104.657 -53.102 -207.028 -67.7624 218.278 -24.0726 -180.317 18.3394 165.929 GPRESSURE: 1440 -101.791 -10.8263 -196.159 -115.994 235.727 -185.006 -11.2897 27.6874 221.091 PRESSAVG: 1440 -168.977 -35.4513 -5.74768 -72.4218 63.9317 -65.4229 6.05797 8.63407 -16.4274 GPRESSAVG: 1440 -176.023 -29.8574 -8.97431 -74.8035 68.8385 -73.8543 17.4849 13.5846 -13.4957 TIMING: 1440 CPU: 4.66173, 0.00307259/step Wall: 4.66173, 0.00307258/step, 0.425519 hours remaining, 230.441406 MB of memory in use. ENERGY: 1440 3986.4399 20407.1007 15122.8948 230.0487 -203074.5381 2788.0485 115.4822 0.0000 51757.1186 -108667.4047 297.4489 -160424.5233 -108306.3408 297.7545 93.1833 118.3426 767587.9843 -40.4907 -40.2268 PRESSURE: 1480 -3.78593 -2.92358 177.566 29.0581 -131.128 -219.825 112.936 -192.625 61.5653 GPRESSURE: 1480 -78.9017 -161.386 127.947 36.1906 36.9999 -191.185 110.314 -51.7161 59.4788 PRESSAVG: 1480 81.0397 7.27299 4.78372 20.2368 -36.4714 -99.4474 -11.8956 -71.8715 43.4263 GPRESSAVG: 1480 78.5365 -0.776283 5.64423 14.2772 -31.7633 -95.6519 -25.1241 -66.6699 41.2937 TIMING: 1480 CPU: 4.78535, 0.00309059/step Wall: 4.78535, 0.00309059/step, 0.427978 hours remaining, 230.441406 MB of memory in use. ENERGY: 1480 3895.2529 20220.1623 15124.9733 240.5090 -202698.1765 2601.0108 116.0702 0.0000 51791.7596 -108708.4384 297.6480 -160500.1979 -108332.9737 297.2170 -24.4494 5.8590 767039.0362 29.3315 29.3556 PRESSURE: 1520 96.6414 -141.613 -81.9925 -82.1149 -11.5523 -133.348 -169.832 -115.187 234.466 GPRESSURE: 1520 135.384 -167.077 -2.08074 -11.4558 6.26391 -231.244 -139.583 -134.658 276.969 PRESSAVG: 1520 -54.8028 -57.6574 -0.716417 -14.1989 29.8467 49.1872 -77.8123 74.6799 19.6822 GPRESSAVG: 1520 -55.6248 -58.2823 -0.216603 -14.35 27.9812 59.9537 -72.1565 65.3771 22.0866 TIMING: 1520 CPU: 4.9089, 0.00308875/step Wall: 4.9089, 0.00308875/step, 0.427689 hours remaining, 230.441406 MB of memory in use. ENERGY: 1520 3999.3755 20208.9272 15126.1752 243.2324 -203139.2204 2947.3770 112.5834 0.0000 51834.7725 -108666.7773 297.8951 -160501.5498 -108305.4636 297.0246 106.5184 139.5388 766559.4827 -1.7580 -1.8523 PRESSURE: 1560 -130.546 -150.568 254.749 -39.4625 161.184 -339.11 146.751 -340.975 93.7025 GPRESSURE: 1560 -133.488 -77.32 281.829 -89.4038 256.402 -372.064 123.722 -211.632 89.6155 PRESSAVG: 1560 48.2407 -74.6644 76.9115 15.2849 15.5042 -152.589 -34.2614 -139.418 -8.18326 GPRESSAVG: 1560 47.3377 -66.5704 83.0566 22.1638 17.6987 -160.588 -40.9347 -138.221 -9.1366 TIMING: 1560 CPU: 5.03186, 0.00307398/step Wall: 5.03186, 0.00307398/step, 0.425609 hours remaining, 230.441406 MB of memory in use. ENERGY: 1560 3940.6869 20275.5310 15162.5078 248.0906 -202911.2569 2683.0453 126.1603 0.0000 51883.9257 -108591.3093 298.1776 -160475.2350 -108226.3453 297.6231 41.4468 70.8434 766859.4203 18.5206 18.6333 PRESSURE: 1600 382.675 -5.0526 -180.385 110.393 -359.271 -19.8938 -167.75 -6.11656 -80.0494 GPRESSURE: 1600 381.745 -79.058 -135.36 60.0312 -271.028 73.9825 -127.238 12.6018 -88.6797 PRESSAVG: 1600 89.8934 -163.632 -32.7423 -52.8236 -74.1562 0.839976 -75.4947 -13.2031 36.2629 GPRESSAVG: 1600 92.1585 -173.633 -31.0953 -46.1613 -78.851 -0.37384 -66.8841 -13.5812 39.9241 TIMING: 1600 CPU: 5.15447, 0.00306521/step Wall: 5.15447, 0.00306522/step, 0.424362 hours remaining, 230.441406 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: 1600 4079.6904 20321.9059 15132.7077 227.7743 -202952.5343 2910.3722 109.8992 0.0000 51610.2174 -108559.9671 296.6046 -160170.1845 -108196.6558 297.3877 -18.8818 7.3458 766613.9481 17.3334 17.7439 PRESSURE: 1640 22.4971 111.491 -285.937 157.639 4.19134 -42.4743 -192.403 -36.6988 7.17545 GPRESSURE: 1640 45.8658 150.747 -289.856 107.634 -12.3823 60.3297 -196.374 -126.791 90.9059 PRESSAVG: 1640 11.3167 -39.7215 -82.5124 50.8229 -117.929 -115.388 -24.5378 -107.591 15.9458 GPRESSAVG: 1640 6.20518 -35.635 -95.5968 48.0456 -113.069 -113.107 -14.0862 -112.675 14.7418 TIMING: 1640 CPU: 5.27693, 0.00306168/step Wall: 5.27693, 0.00306168/step, 0.423839 hours remaining, 230.441406 MB of memory in use. ENERGY: 1640 3976.3886 20269.8840 15099.5119 236.2972 -203226.3521 3029.8973 111.5429 0.0000 51998.4975 -108504.3328 298.8361 -160502.8302 -108138.9674 297.2454 11.2880 41.4631 766845.0459 -30.2223 -30.7073 PRESSURE: 1680 363.235 -20.8227 -202.242 -19.2713 -190.799 -133.34 -116.007 -96.8749 26.06 GPRESSURE: 1680 311.98 -30.5369 -145.055 74.353 -129.082 -128.795 -94.4826 -71.3629 99.9287 PRESSAVG: 1680 55.8989 56.3706 -115.452 76.8445 -76.5408 -108.453 -22.5503 -84.2287 53.7998 GPRESSAVG: 1680 59.8613 55.1919 -111.844 74.0864 -78.5133 -105.122 -27.7533 -72.6916 54.5438 TIMING: 1680 CPU: 5.39945, 0.00306291/step Wall: 5.39945, 0.00306291/step, 0.423975 hours remaining, 230.441406 MB of memory in use. ENERGY: 1680 3930.8411 20495.3385 15100.1504 244.5616 -203003.1481 3041.4177 117.0968 0.0000 51584.3835 -108489.3584 296.4562 -160073.7419 -108127.8860 297.9914 66.1654 94.2758 766717.4318 11.0526 11.9639 PRESSURE: 1720 -22.8865 243.29 116.284 224.445 -158.513 -118.402 145.344 -46.436 161.445 GPRESSURE: 1720 21.8225 153.323 72.7416 206.6 -101.298 -146.953 138.771 -1.18291 147.055 PRESSAVG: 1720 -28.8789 46.7152 -30.1162 33.7146 -11.5827 -24.6524 25.5092 21.3469 -10.713 GPRESSAVG: 1720 -21.7816 45.3268 -23.1933 34.5668 -14.9103 -29.7131 10.7985 9.35284 -14.3426 TIMING: 1720 CPU: 5.52268, 0.00308072/step Wall: 5.52268, 0.00308072/step, 0.426406 hours remaining, 230.441406 MB of memory in use. ENERGY: 1720 3912.9260 20310.8668 15121.7974 247.4579 -202851.0158 2804.8599 110.4775 0.0000 51829.8161 -108512.8141 297.8667 -160342.6302 -108141.4427 297.5361 -6.6516 22.5265 766750.0331 -17.0582 -17.0115 PRESSURE: 1760 -30.4934 38.265 -94.4534 5.3142 89.3401 -47.9685 -123.421 82.2887 260.03 GPRESSURE: 1760 10.5568 88.7993 -36.0224 78.1341 146.178 97.5197 39.4582 -59.0939 243.047 PRESSAVG: 1760 -26.9681 114.655 -76.7066 86.7128 17.8848 -121.286 -77.1502 -6.15069 12.9022 GPRESSAVG: 1760 -34.8887 118.55 -79.4328 87.2664 18.9759 -124.15 -66.6448 0.31854 19.6465 TIMING: 1760 CPU: 5.64525, 0.00306432/step Wall: 5.64525, 0.00306431/step, 0.424101 hours remaining, 230.441406 MB of memory in use. ENERGY: 1760 3915.6968 20286.1969 15068.7855 249.2974 -203162.4502 2976.9892 114.4353 0.0000 51894.6083 -108656.4409 298.2390 -160551.0492 -108290.5090 297.8378 106.2921 133.2605 766568.3137 1.2730 1.2445 PRESSURE: 1800 61.5206 -10.751 -26.9798 -28.4802 31.258 -48.4226 -61.2732 48.0965 39.3774 GPRESSURE: 1800 81.6815 21.5914 -14.2195 -42.8291 123.106 -63.4686 -104.607 77.6131 7.20668 PRESSAVG: 1800 17.7048 91.2634 -93.4322 64.7521 -124.507 -15.3103 -126.406 109.723 -55.2973 GPRESSAVG: 1800 18.759 85.8766 -95.1107 57.1649 -121.602 -10.4839 -122.992 106.263 -60.8665 TIMING: 1800 CPU: 5.76791, 0.00306646/step Wall: 5.76791, 0.00306646/step, 0.424365 hours remaining, 230.621094 MB of memory in use. ENERGY: 1800 3942.0392 20363.6330 15069.8832 242.8976 -203024.1455 2785.2444 122.3595 0.0000 51794.7043 -108703.3843 297.6649 -160498.0886 -108337.5483 297.4393 44.0520 70.6646 766942.7972 -54.0333 -54.5698 PRESSURE: 1840 -335.328 -16.1338 211.175 -15.0668 -102.736 135.828 119.836 164.926 -258.45 GPRESSURE: 1840 -288.342 -0.670542 221.238 118.046 -111.236 24.0414 2.47301 241.253 -216.585 PRESSAVG: 1840 -61.3824 -38.5357 80.1473 -47.6423 52.2606 38.487 21.619 91.1142 11.1148 GPRESSAVG: 1840 -56.4159 -32.696 85.6447 -41.7224 44.1371 38.7307 7.27125 85.5141 15.3467 TIMING: 1840 CPU: 5.89042, 0.00306279/step Wall: 5.89042, 0.00306279/step, 0.423822 hours remaining, 230.621094 MB of memory in use. ENERGY: 1840 3912.3248 20371.6922 15122.0725 270.7263 -202761.8726 2629.5525 120.9244 0.0000 51681.9325 -108652.6474 297.0168 -160334.5799 -108291.7432 297.3751 -232.1713 -205.3873 767213.7790 0.6643 1.0227 PRESSURE: 1880 -150.221 -2.67056 3.8861 82.2758 -66.658 2.72231 -101.74 16.4351 -442.276 GPRESSURE: 1880 -41.6191 13.7206 -85.6184 89.168 -11.7996 17.036 148.439 9.68311 -513.774 PRESSAVG: 1880 -48.4334 -39.527 138.192 9.19456 68.5289 65.5766 40.2052 82.1834 5.743 GPRESSAVG: 1880 -47.873 -38.8454 132.459 2.89166 71.8831 61.8482 49.192 91.3549 0.988232 TIMING: 1880 CPU: 6.01302, 0.0030649/step Wall: 6.01302, 0.0030649/step, 0.42408 hours remaining, 230.687500 MB of memory in use. ENERGY: 1880 3917.3776 20412.7875 15090.1704 253.4966 -203453.5967 3065.9024 117.3197 0.0000 51954.5907 -108641.9519 298.5837 -160596.5426 -108295.6688 297.2997 -219.7183 -189.0641 767262.9493 8.6128 8.3328 PRESSURE: 1920 -22.029 -164.033 108.62 -72.3696 -503.805 -7.99283 24.8335 -56.1453 -49.9957 GPRESSURE: 1920 -110.489 -206.204 184.603 -18.4058 -392.993 6.63024 108.691 -23.2024 8.71321 PRESSAVG: 1920 73.3089 -84.0516 42.0254 8.88799 -89.1679 34.0917 -63.2261 22.6024 -28.5563 GPRESSAVG: 1920 64.8351 -77.889 38.3905 10.9365 -82.6437 41.4109 -58.3185 28.2683 -26.5763 TIMING: 1920 CPU: 6.13599, 0.00307432/step Wall: 6.13599, 0.00307432/step, 0.425349 hours remaining, 230.691406 MB of memory in use. ENERGY: 1920 3954.1145 20513.1863 15066.2921 260.0093 -202821.1692 2520.9199 122.9120 0.0000 51679.0340 -108704.7011 297.0001 -160383.7351 -108350.7321 297.2531 -191.9432 -164.9233 768104.6618 -14.8051 -14.7950 PRESSURE: 1960 -12.2245 171.692 -25.3644 245.537 -189.899 -159.485 -56.8296 -297.668 413.342 GPRESSURE: 1960 -19.1628 194.756 -72.5608 259.033 -171.291 -182.823 -108.23 -334.874 477.333 PRESSAVG: 1960 44.1463 70.2437 82.9018 152.616 -44.3258 -55.1449 32.6454 -145.112 -4.4585 GPRESSAVG: 1960 47.579 61.13 88.0717 151.675 -50.0116 -62.4012 33.8331 -151.183 -3.66699 TIMING: 1960 CPU: 6.2592, 0.00308019/step Wall: 6.2592, 0.00308019/step, 0.426128 hours remaining, 230.718750 MB of memory in use. ENERGY: 1960 3910.7202 20640.6429 15150.8733 226.1821 -203276.9278 3044.4230 111.0987 0.0000 51498.9198 -108694.0678 295.9650 -160192.9875 -108336.2780 297.0586 70.4063 95.6264 766489.3924 -1.5460 -2.0332 WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.005 seconds, 230.719 MB of memory in use 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 0.047 seconds, 230.719 MB of memory in use PRESSURE: 2000 59.1669 224.43 27.2139 242.978 -198.991 62.0099 22.3502 -81.8795 17.0605 GPRESSURE: 2000 105.887 154.351 66.0857 221.049 -132.29 73.992 10.9969 -45.2721 -15.1739 PRESSAVG: 2000 7.88724 80.5186 -102.937 125.97 6.51499 -0.909409 -119.964 -155.578 -20.1649 GPRESSAVG: 2000 13.1555 83.0457 -106.869 125.485 3.49254 6.78191 -130.105 -149.665 -23.0455 TIMING: 2000 CPU: 6.43731, 0.00445288/step Wall: 6.43731, 0.00445288/step, 0.615982 hours remaining, 230.777344 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: 2000 3987.2000 20395.6733 15114.8527 251.7044 -202867.9542 2753.3741 114.7166 0.0000 51720.7691 -108529.6639 297.2400 -160250.4330 -108167.4528 297.0781 -40.9213 -13.8591 766156.3839 -1.9209 -2.1325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 PRESSURE: 2040 395.019 69.5136 -174.557 90.4261 199.026 -207.309 -153.376 -208.923 561.004 GPRESSURE: 2040 398.364 56.1048 -224.46 174.052 245.702 -207.328 8.47686 -173.511 596.126 PRESSAVG: 2040 110.804 81.5692 -45.4906 103.642 -121.457 -29.6462 -46.6583 -98.7006 -12.3157 GPRESSAVG: 2040 110.806 82.7376 -51.5098 105.623 -121.086 -35.5976 -40.9716 -99.8779 -12.8978 TIMING: 2040 CPU: 6.56243, 0.00312783/step Wall: 6.56243, 0.00312782/step, 0.432647 hours remaining, 230.765625 MB of memory in use. ENERGY: 2040 3925.2398 20378.5389 15124.1366 243.0527 -203474.2720 3049.9244 117.6809 0.0000 52074.5060 -108561.1928 299.2729 -160635.6988 -108198.7300 297.7422 385.0164 413.3973 765262.8531 -7.6561 -7.7258 PRESSURE: 2080 -150.965 3.92475 -143.666 36.5617 238.927 117.74 -95.5045 209.696 278.237 GPRESSURE: 2080 -43.214 -92.5799 -107.283 -8.87632 223.171 95.9489 -117.196 184.768 270.563 PRESSAVG: 2080 -8.75483 31.1352 -146.44 55.4011 -41.5207 -65.2926 -114.351 -9.39009 64.4912 GPRESSAVG: 2080 -11.1745 31.1032 -135.931 53.1507 -42.0079 -60.3571 -112.408 -9.77942 67.5324 TIMING: 2080 CPU: 6.68447, 0.00305103/step Wall: 6.68447, 0.00305103/step, 0.421992 hours remaining, 230.765625 MB of memory in use. ENERGY: 2080 3965.1219 20413.4971 15124.1107 255.5000 -202974.7800 2659.4570 117.0354 0.0000 51947.1728 -108492.8851 298.5411 -160440.0579 -108137.5245 298.1845 122.0666 150.1733 766089.0243 4.7386 4.7833 PRESSURE: 2120 -221.867 88.0915 320.135 151.32 -340.243 -81.2902 342.817 51.3602 130.592 GPRESSURE: 2120 -159.31 138.746 288.991 193.863 -299.476 -76.8965 243.554 60.7709 119.071 PRESSAVG: 2120 95.7079 35.4854 -15.508 88.517 -40.5253 -19.7654 23.6827 106.672 -78.5747 GPRESSAVG: 2120 92.5054 38.1859 -21.4559 86.3399 -33.9294 -32.9821 20.8482 102.706 -80.2018 TIMING: 2120 CPU: 6.80776, 0.00308236/step Wall: 6.80776, 0.00308236/step, 0.42629 hours remaining, 230.765625 MB of memory in use. ENERGY: 2120 3955.8355 20568.5715 15070.9610 228.5064 -203001.0566 2911.4058 115.8051 0.0000 51714.5810 -108435.3903 297.2044 -160149.9714 -108076.2842 297.7720 -143.8396 -113.2385 766229.4237 -7.7974 -7.2086 PRESSURE: 2160 -193.902 -56.8598 -305.481 -8.22024 34.2215 -92.7187 -301.575 -19.7629 378.579 GPRESSURE: 2160 -127.195 -112.536 -297.503 -69.1995 51.2952 -138.256 -142.015 51.9709 364.172 PRESSAVG: 2160 -69.571 3.5683 -79.8149 65.9745 20.7849 -15.4668 -73.8425 89.5152 -4.79054 GPRESSAVG: 2160 -69.775 -9.99576 -78.891 77.2206 20.3183 -1.49543 -70.3202 89.4641 -4.59821 TIMING: 2160 CPU: 6.9307, 0.00307347/step Wall: 6.9307, 0.00307347/step, 0.425027 hours remaining, 230.765625 MB of memory in use. ENERGY: 2160 3935.0101 20444.2123 15069.9929 253.9460 -203179.4231 2877.6809 106.2757 0.0000 52072.1108 -108420.1945 299.2591 -160492.3053 -108061.6095 298.4958 72.9662 96.0907 766198.2738 -17.8589 -18.0183 PRESSURE: 2200 -108.929 4.03566 133.124 15.1509 540.376 -91.8943 159.749 -189.11 -157.819 GPRESSURE: 2200 5.95077 72.7425 83.7956 -45.743 460.448 -76.485 84.5456 -232.358 -92.3875 PRESSAVG: 2200 -78.0076 0.857761 -41.7812 34.0437 49.1878 7.32568 -24.1743 3.48542 -3.88051 GPRESSAVG: 2200 -69.8843 5.02644 -36.226 29.5754 42.3097 8.42269 -39.2151 3.1195 -5.05706 TIMING: 2200 CPU: 7.05217, 0.00303682/step Wall: 7.05217, 0.00303682/step, 0.419924 hours remaining, 230.765625 MB of memory in use. ENERGY: 2200 4026.8522 20440.8039 15112.2997 229.3944 -202981.3558 2795.8471 107.0797 0.0000 51829.1536 -108439.9251 297.8629 -160269.0788 -108082.9846 298.2084 91.2094 124.6705 765823.1865 -10.9001 -10.8772 PRESSURE: 2240 341.878 207.469 19.5647 185.022 24.0427 56.5269 2.92368 -142.496 -223.071 GPRESSURE: 2240 312.234 169.737 9.29426 119.711 91.5273 19.9811 -5.02051 -128.161 -175.986 PRESSAVG: 2240 -16.2926 66.792 20.9577 57.4492 30.0447 112.872 29.2844 -58.3366 -74.4701 GPRESSAVG: 2240 -23.6868 63.3937 22.3719 61.3196 35.9835 108.335 36.7554 -52.8641 -72.9105 TIMING: 2240 CPU: 7.17569, 0.00308798/step Wall: 7.17569, 0.00308798/step, 0.426964 hours remaining, 230.777344 MB of memory in use. ENERGY: 2240 3989.0861 20463.8447 15088.1644 257.8753 -203287.5452 3097.9446 106.8806 0.0000 51804.4000 -108479.3495 297.7206 -160283.7495 -108114.6289 297.2488 47.6165 75.9249 766145.9249 -20.2394 -20.2046 PRESSURE: 2280 202.813 82.8063 130.165 56.5521 461.482 -59.7788 101.367 -231.329 304.993 GPRESSURE: 2280 275.06 -28.4366 90.9895 160.454 485.947 -37.7319 145.94 -245.645 291.77 PRESSAVG: 2280 75.0118 32.1331 47.2512 8.27052 -83.8146 -12.1138 17.4633 -205.212 -17.8677 GPRESSAVG: 2280 80.9201 43.2528 42.7114 11.0021 -90.2957 -17.2351 25.7291 -205.255 -16.498 TIMING: 2280 CPU: 7.29931, 0.00309042/step Wall: 7.29931, 0.00309042/step, 0.427267 hours remaining, 230.777344 MB of memory in use. ENERGY: 2280 3963.4431 20320.9897 15125.7248 234.5308 -203315.0458 3297.2079 100.6143 0.0000 51907.6478 -108364.8874 298.3140 -160272.5352 -107999.3845 298.0543 323.0960 350.9256 766389.0834 -8.8902 -8.6246 PRESSURE: 2320 92.432 -52.6481 -145.103 -53.1961 -69.2267 42.7685 -178.65 -11.9781 15.2981 GPRESSURE: 2320 133.759 -25.5433 -124.508 -87.3291 -56.95 -37.5335 -86.7429 136.561 52.0235 PRESSAVG: 2320 94.4773 45.7819 27.2212 20.2335 -84.364 55.9119 0.662582 -65.8549 63.2002 GPRESSAVG: 2320 90.5392 31.1608 31.4186 13.3169 -78.4548 55.8634 -2.80525 -65.4163 61.8839 TIMING: 2320 CPU: 7.42219, 0.00307197/step Wall: 7.42219, 0.00307197/step, 0.424683 hours remaining, 230.835938 MB of memory in use. ENERGY: 2320 3967.0498 20249.8049 15188.8768 252.2639 -202850.3564 2789.6578 116.6262 0.0000 51838.1813 -108447.8958 297.9147 -160286.0771 -108083.0007 296.7526 12.8345 42.9443 768216.3109 24.4379 24.6561 PRESSURE: 2360 -282.497 101.599 115.307 128.102 -142.162 28.2987 75.9242 79.3824 58.9425 GPRESSURE: 2360 -168.912 142.849 124.283 27.0583 -204.232 20.7569 2.01979 10.5959 89.5897 PRESSAVG: 2360 47.9884 -54.2071 -41.6556 -34.0048 20.2489 18.7841 -79.387 27.8493 -34.4971 GPRESSAVG: 2360 55.3019 -42.749 -46.7334 -35.5438 18.6754 24.8479 -82.0781 28.9768 -40.8699 TIMING: 2360 CPU: 7.54542, 0.00308082/step Wall: 7.54542, 0.00308082/step, 0.425873 hours remaining, 230.835938 MB of memory in use. ENERGY: 2360 4010.0166 20593.4343 15160.6757 238.7136 -203155.6629 2913.3992 108.3639 0.0000 51757.9931 -108373.0665 297.4539 -160131.0596 -108018.4962 297.8455 -121.9055 -94.5180 766932.0064 11.2467 11.0358 PRESSURE: 2400 122.038 -131.373 -180.614 -58.7924 -291.956 145.425 -287.822 219.419 -0.592479 GPRESSURE: 2400 194.833 -81.2415 -154.799 -46.1152 -242.086 183.479 -213.407 168.618 -28.1785 PRESSAVG: 2400 98.9079 19.7306 45.3965 70.1319 28.2872 -9.0297 -33.6252 72.1279 -36.4673 GPRESSAVG: 2400 96.4149 26.4771 52.3828 64.5339 30.0159 -15.9893 -33.3171 76.4633 -31.8053 TIMING: 2400 CPU: 7.66909, 0.00309161/step Wall: 7.66909, 0.00309161/step, 0.427329 hours remaining, 230.859375 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: 2400 4071.6684 20383.4033 15102.1365 241.5797 -203119.0172 2802.4261 110.3136 0.0000 51923.6489 -108483.8408 298.4059 -160407.4896 -108121.7940 297.9740 -56.8368 -25.1438 766185.6893 30.2426 31.5418 PRESSURE: 2440 210.796 -308.946 437.972 -213.578 370.874 46.0926 322.307 94.2864 54.5789 GPRESSURE: 2440 255.93 -296.259 381.418 -227.685 322.391 -31.3309 250.726 64.3152 134.816 PRESSAVG: 2440 145.976 40.3729 98.6548 127.289 -195.036 16.0235 -4.60969 76.8427 -15.838 GPRESSAVG: 2440 144.946 30.4815 83.4075 134.158 -197.434 26.8706 -2.77542 63.164 -11.7257 TIMING: 2440 CPU: 7.79278, 0.00309226/step Wall: 7.79278, 0.00309226/step, 0.427385 hours remaining, 230.859375 MB of memory in use. ENERGY: 2440 3886.4036 20368.6039 15128.8295 248.1987 -203391.3134 3181.7089 106.4757 0.0000 52047.6060 -108423.4872 299.1183 -160471.0932 -108059.4239 298.3964 212.0829 237.7120 765680.5276 -21.6327 -21.4046 PRESSURE: 2480 89.4726 84.7246 -212.046 128.158 -115.471 -66.082 -274.493 -81.3696 616.655 GPRESSURE: 2480 145.418 130.402 -268.418 185.368 -36.4057 -3.09855 -46.5464 50.5323 561.721 PRESSAVG: 2480 14.29 53.8635 44.2922 127.053 1.8811 -3.10463 -52.554 7.92139 43.2534 GPRESSAVG: 2480 9.99274 54.4758 50.2826 129.958 8.33736 -2.56518 -53.8946 6.15282 41.7903 TIMING: 2480 CPU: 7.91649, 0.00309277/step Wall: 7.91649, 0.00309276/step, 0.42742 hours remaining, 230.859375 MB of memory in use. ENERGY: 2480 3948.3119 20429.6659 15078.1178 220.3124 -203090.0448 3034.7968 115.4021 0.0000 51989.4529 -108273.9850 298.7841 -160263.4380 -107910.6050 299.0248 196.8857 223.5777 766409.6199 19.8082 20.0401 PRESSURE: 2520 147.188 277.875 88.9567 226.135 242.004 235.982 123.58 271.784 -91.1583 GPRESSURE: 2520 177.936 201.637 92.5018 176.429 320.958 210.902 64.0757 314.16 -118.782 PRESSAVG: 2520 7.10498 90.2739 -25.0486 76.4023 -91.7331 14.7898 -32.7734 25.1249 2.35227 GPRESSAVG: 2520 9.50686 85.1845 -19.6465 72.5492 -95.8114 12.1177 -43.5634 22.9171 3.12355 TIMING: 2520 CPU: 8.03978, 0.00308241/step Wall: 8.03978, 0.00308241/step, 0.425955 hours remaining, 230.859375 MB of memory in use. ENERGY: 2520 3998.7023 20485.7077 15093.8027 251.6108 -202981.7927 2964.6544 114.8409 0.0000 51812.2991 -108260.1748 297.7660 -160072.4739 -107896.4632 298.3125 99.3447 126.7040 766999.0763 -27.4253 -27.7270 PRESSURE: 2560 72.2123 91.3777 86.0868 22.474 -212.336 -225.69 71.9944 -160.651 -188.284 GPRESSURE: 2560 74.5856 184.904 97.7839 -18.8886 -134.706 -225.621 -23.5737 -250.249 -183.564 PRESSAVG: 2560 68.4757 71.5619 48.6723 9.44261 88.8386 -93.1702 54.7115 -40.5881 73.2498 GPRESSAVG: 2560 66.3931 86.9283 46.3616 3.36982 90.2305 -87.5657 64.9279 -31.9416 75.486 TIMING: 2560 CPU: 8.16322, 0.00308595/step Wall: 8.16322, 0.00308595/step, 0.426409 hours remaining, 230.859375 MB of memory in use. ENERGY: 2560 4075.0022 20550.7352 15050.1602 232.2770 -202942.3856 2911.6634 111.9107 0.0000 51800.1713 -108210.4657 297.6963 -160010.6370 -107849.3838 298.1610 -109.4692 -81.2281 767737.6292 76.8547 77.3699 PRESSURE: 2600 -218.507 -46.5852 -198.138 -122.047 -187.07 -42.5701 -136.347 60.1846 -369.45 GPRESSURE: 2600 -203.565 -35.1283 -164.304 -72.9964 -214.844 -176.046 -51.3895 1.38931 -302.967 PRESSAVG: 2600 -23.2256 158.485 -21.2644 88.3107 55.2419 -146.605 -17.0193 -72.3458 -35.9207 GPRESSAVG: 2600 -24.2312 151.141 -24.8477 91.6749 57.4885 -161.466 -10.4809 -78.4244 -37.7134 TIMING: 2600 CPU: 8.28584, 0.00306538/step Wall: 8.28584, 0.00306538/step, 0.423534 hours remaining, 230.859375 MB of memory in use. ENERGY: 2600 3946.5718 20512.7965 15065.6871 218.0761 -202875.0628 2795.5164 108.5001 0.0000 51934.0118 -108293.9031 298.4655 -160227.9149 -107932.6145 298.4488 -258.3426 -240.4585 768443.5743 -1.3015 -1.4854 PRESSURE: 2640 -223.507 -70.4208 -61.7408 -107.278 -379.851 -266.323 48.8529 -131.223 193.353 GPRESSURE: 2640 -187.565 -35.3607 -42.2863 1.43673 -252.666 -193.044 16.5133 -27.0395 116.915 PRESSAVG: 2640 -75.1279 16.4176 -134.501 -41.0299 17.4127 -167.889 -40.3891 -31.0476 78.5517 GPRESSAVG: 2640 -66.3728 21.1409 -133.192 -40.804 10.7045 -155.154 -55.666 -21.4056 76.3454 TIMING: 2640 CPU: 8.40907, 0.0030809/step Wall: 8.40907, 0.0030809/step, 0.425643 hours remaining, 230.843750 MB of memory in use. ENERGY: 2640 3953.3825 20500.4138 15177.0521 244.0606 -203033.7461 2989.3922 115.1302 0.0000 51824.7156 -108229.5990 297.8374 -160054.3147 -107869.3545 298.4087 -136.6687 -107.7717 768134.8923 6.9455 6.8923 PRESSURE: 2680 -90.4593 119.184 -145.303 141.715 112.219 -113.539 9.45625 -52.4407 -640.019 GPRESSURE: 2680 -34.5755 170.704 -108.283 95.6753 95.52 -124.822 -38.8888 -83.505 -597.397 PRESSAVG: 2680 155.041 26.1354 -197.412 19.4292 -26.7439 -139.839 -63.2485 -48.2957 -41.176 GPRESSAVG: 2680 146.911 11.5032 -199.633 29.2514 -18.2567 -142.184 -53.6043 -50.2623 -40.9696 TIMING: 2680 CPU: 8.53219, 0.0030778/step Wall: 8.53218, 0.0030778/step, 0.425181 hours remaining, 230.859375 MB of memory in use. ENERGY: 2680 4016.8981 20495.2122 15100.4706 242.3976 -202923.0028 2898.9845 106.9503 0.0000 51781.8136 -108280.2759 297.5908 -160062.0895 -107916.6737 298.0425 -206.0862 -178.8175 767733.3198 29.0403 29.2281 PRESSURE: 2720 -358.102 3.11225 13.8925 68.9152 -415.697 -76.3207 147.135 -48.913 -416.207 GPRESSURE: 2720 -338.802 -109.99 33.0442 -2.47544 -412.244 -70.1642 169.635 -14.9453 -344.143 PRESSAVG: 2720 87.1619 63.4516 -154.958 113.056 -18.1169 -135.156 -5.54737 -90.0958 50.9761 GPRESSAVG: 2720 87.1474 76.2714 -149.711 107.512 -16.3757 -143.408 -11.6191 -84.6008 49.3437 TIMING: 2720 CPU: 8.65507, 0.00307216/step Wall: 8.65507, 0.00307216/step, 0.424367 hours remaining, 230.859375 MB of memory in use. ENERGY: 2720 4029.1267 20359.8787 15049.6555 244.2357 -202714.2611 2570.5506 111.9765 0.0000 52103.8125 -108245.0249 299.4413 -160348.8374 -107887.5191 298.8397 -396.6687 -365.0631 767975.8401 40.0070 40.0385 PRESSURE: 2760 324.89 24.8224 14.9805 109.956 -83.8325 -85.3747 4.07077 -6.54897 -29.1308 GPRESSURE: 2760 331.776 93.8533 99.1854 139.559 -11.2015 -131.663 -95.0619 42.0567 -28.2562 PRESSAVG: 2760 62.5649 11.2091 -155.943 85.2101 -46.9131 -15.1907 -97.921 39.0384 111.302 GPRESSAVG: 2760 65.5924 9.074 -149.703 83.8079 -48.0954 -11.2362 -101.391 36.8935 110.516 TIMING: 2760 CPU: 8.77831, 0.00308088/step Wall: 8.77831, 0.00308088/step, 0.425538 hours remaining, 230.859375 MB of memory in use. ENERGY: 2760 3946.6286 20423.0124 15075.3762 240.3556 -203147.5413 3210.5481 120.2753 0.0000 51913.8208 -108217.5242 298.3494 -160131.3450 -107852.3938 298.3264 70.6423 97.4395 767388.7754 42.3179 42.6711 PRESSURE: 2800 95.147 -120.674 83.738 -52.0663 41.1927 -241.132 -34.2995 -171.576 -196.97 GPRESSURE: 2800 109.215 -136.69 91.7912 -8.8417 68.2455 -301.824 -143.989 -74.3591 -141.193 PRESSAVG: 2800 29.5381 -14.9532 2.64837 63.1615 -18.7908 -71.2824 -71.3427 -8.68437 2.43238 GPRESSAVG: 2800 29.7504 -17.2171 3.33341 69.7164 -25.3923 -63.043 -70.4855 -8.0903 6.68692 TIMING: 2800 CPU: 8.90127, 0.00307398/step Wall: 8.90127, 0.00307398/step, 0.424551 hours remaining, 230.859375 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: 2800 3966.1943 20142.8797 15102.6547 241.4695 -202956.8963 3119.0643 113.9230 0.0000 52045.3748 -108225.3359 299.1055 -160270.7108 -107856.1491 298.0175 -20.2100 12.0892 767714.1727 4.3932 3.6817 PRESSURE: 2840 -112.279 -162.684 52.7968 -118.102 -159.401 -31.6445 -45.8118 22.7186 -158.875 GPRESSURE: 2840 -29.483 -61.6218 40.4681 -192.586 -146.03 45.0913 -150.002 -0.0160036 -177.931 PRESSAVG: 2840 60.6834 -8.36706 46.0881 52.4978 -56.2711 19.2387 -56.2762 79.4393 -58.8436 GPRESSAVG: 2840 60.1776 -23.9876 35.2791 50.1241 -51.5012 23.3168 -36.8668 74.4768 -61.9048 TIMING: 2840 CPU: 9.02435, 0.00307702/step Wall: 9.02435, 0.00307702/step, 0.424936 hours remaining, 230.859375 MB of memory in use. ENERGY: 2840 3965.5130 20416.5538 15194.6470 244.1614 -203077.3190 2957.3922 118.6172 0.0000 51992.9920 -108187.4424 298.8044 -160180.4344 -107827.7127 297.8874 -143.5183 -117.8145 767903.8785 -18.1438 -17.7428 PRESSURE: 2880 -93.8022 272.373 13.0314 243.32 -418.342 -34.0207 -23.3334 -69.863 -170.809 GPRESSURE: 2880 -71.9781 219.481 81.6755 148.341 -386.218 -4.20538 44.5793 -154.617 -132.86 PRESSAVG: 2880 4.70508 -10.7874 39.3628 -6.60882 -37.7118 -50.3604 -47.8006 -29.6133 -50.0246 GPRESSAVG: 2880 -0.349784 2.59685 41.6639 -5.1844 -35.1469 -56.261 -56.7889 -35.2546 -49.5314 TIMING: 2880 CPU: 9.14753, 0.00307968/step Wall: 9.14753, 0.00307969/step, 0.425271 hours remaining, 230.859375 MB of memory in use. ENERGY: 2880 3932.5860 20593.8398 15137.1085 267.0565 -202805.9408 2560.6541 127.0045 0.0000 52020.9889 -108166.7026 298.9653 -160187.6914 -107811.0417 298.4081 -227.6510 -197.0186 768518.2750 -27.6771 -28.3427 PRESSURE: 2920 -241.178 86.1907 15.6043 49.715 -189.56 -249.634 94.306 -302.324 166.904 GPRESSURE: 2920 -93.5747 172.722 15.8544 174.737 -183.967 -217.93 40.6243 -132.764 101.824 PRESSAVG: 2920 -12.5918 88.6056 -4.01645 54.6412 -30.5999 52.991 31.1362 -3.61225 -6.37704 GPRESSAVG: 2920 -6.16217 83.0774 -2.76214 57.8891 -30.9681 54.5317 31.1633 -1.09107 -9.64657 TIMING: 2920 CPU: 9.27165, 0.00310289/step Wall: 9.27165, 0.00310288/step, 0.428439 hours remaining, 230.859375 MB of memory in use. ENERGY: 2920 4045.3789 20391.3881 15150.9545 249.2055 -202975.1413 2849.5095 122.8003 0.0000 51996.2280 -108169.6764 298.8230 -160165.9044 -107810.9059 298.6279 -87.9447 -58.5724 767518.7926 -16.5229 -15.5923 PRESSURE: 2960 -271.799 -92.0275 -272.723 -103.816 -253.544 136.763 -192.181 125.376 132.07 GPRESSURE: 2960 -287.739 -39.3242 -199.722 -45.5861 -219.058 84.4462 -128.049 79.2933 180.829 PRESSAVG: 2960 73.5108 17.7355 -92.9687 -9.31278 -70.937 -83.3889 -6.54051 -106.741 -37.5581 GPRESSAVG: 2960 71.1267 30.1289 -99.9595 -12.423 -74.5523 -91.1614 -9.2153 -96.9422 -34.9051 TIMING: 2960 CPU: 9.39448, 0.00307084/step Wall: 9.39448, 0.00307085/step, 0.423981 hours remaining, 230.859375 MB of memory in use. ENERGY: 2960 4039.8994 20695.3508 15212.8990 243.9796 -203341.3082 3076.0826 110.7467 0.0000 51791.0240 -108171.3261 297.6437 -159962.3500 -107822.6910 298.1816 -131.0914 -108.6560 767049.5311 -11.6614 -12.7769 PRESSURE: 3000 66.9345 -50.8834 295.193 -20.0507 -38.6588 -149.997 345.647 -112.651 44.3835 GPRESSURE: 3000 117.487 12.6232 222.817 -163.337 39.3737 -129.01 321.113 -4.11245 21.8256 PRESSAVG: 3000 78.2987 -6.27412 31.1608 4.13768 30.3347 0.81949 94.6307 8.67159 -2.88211 GPRESSAVG: 3000 81.1511 -10.7448 41.8378 5.24536 32.5339 -1.27162 96.2792 8.72723 -7.20575 TIMING: 3000 CPU: 9.52115, 0.00316657/step Wall: 9.52115, 0.00316657/step, 0.437162 hours remaining, 230.859375 MB of memory in use. ENERGY: 3000 3966.9045 20596.5417 15130.9167 232.2845 -203087.6100 2948.8368 100.8626 0.0000 51988.9725 -108122.2907 298.7813 -160111.2632 -107757.2584 298.7079 24.2197 59.5622 767073.8779 35.2504 35.4931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 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 0.057 seconds, 230.859 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.005 seconds, 230.914 MB of memory in use PRESSURE: 3040 246.589 22.2603 -362.397 104.2 185.229 -323.53 -368.019 -297.738 -214.68 GPRESSURE: 3040 146.961 -7.34561 -348.137 58.9584 263.426 -324.176 -180.606 -323.773 -144.469 PRESSAVG: 3040 47.4583 -84.984 -27.2456 -18.9365 -26.4874 -108.739 -3.38033 -79.241 -29.6798 GPRESSAVG: 3040 43.1025 -84.2395 -32.6319 -22.2275 -29.2199 -106.499 -8.19861 -88.2865 -23.7201 TIMING: 3040 CPU: 9.70903, 0.00469698/step Wall: 9.70903, 0.00469699/step, 0.648393 hours remaining, 230.914062 MB of memory in use. ENERGY: 3040 3939.5283 20550.4560 15221.4398 246.2916 -202851.6281 2849.7390 106.7426 0.0000 51824.1217 -108113.3092 297.8339 -159937.4309 -107764.6838 299.3356 72.3792 88.6395 767609.6214 -2.9029 -3.2792 PRESSURE: 3080 -223.066 109.195 215.755 114.557 275.252 108.611 174.709 134.34 -265.983 GPRESSURE: 3080 -96.7131 257.125 177.976 86.5506 232.35 95.5438 102.1 169.667 -237.654 PRESSAVG: 3080 -8.70793 4.61597 62.532 50.7798 -39.0334 31.7261 46.5928 51.403 28.2732 GPRESSAVG: 3080 -10.0979 0.686011 64.8351 48.7945 -31.291 27.1265 47.8701 58.7665 23.5471 TIMING: 3080 CPU: 9.8321, 0.00307684/step Wall: 9.8321, 0.00307684/step, 0.424706 hours remaining, 230.914062 MB of memory in use. ENERGY: 3080 4044.6179 20337.1164 15186.4787 239.9937 -202683.3533 2762.7778 108.6779 0.0000 51853.3150 -108150.3758 298.0017 -160003.6908 -107791.1265 298.3303 -71.2658 -34.0059 768264.8812 -6.4894 -5.9473 PRESSURE: 3120 265.259 192.524 -40.3479 163.312 -528.589 -33.2669 -92.8126 -14.6977 -127.247 GPRESSURE: 3120 244.684 136.46 53.7005 242.56 -445.597 -71.7125 -120.164 63.9935 -123.689 PRESSAVG: 3120 17.8155 38.1784 -10.2822 11.6755 -26.9628 6.65601 -53.7459 29.1265 -17.0672 GPRESSAVG: 3120 26.9135 48.6924 -13.0272 8.79671 -37.7635 17.656 -59.3948 17.2399 -14.9349 TIMING: 3120 CPU: 9.95521, 0.0030779/step Wall: 9.95521, 0.0030779/step, 0.424818 hours remaining, 230.914062 MB of memory in use. ENERGY: 3120 3967.4720 20633.2386 15171.1766 232.8294 -202706.4799 2848.8629 109.6552 0.0000 51627.3192 -108115.9260 296.7029 -159743.2452 -107763.1932 298.4546 -130.1923 -108.2004 767042.0280 -8.7382 -8.5950 PRESSURE: 3160 -179.118 -70.4733 179.783 -94.3668 -395.63 98.4867 83.2723 120.663 -308.815 GPRESSURE: 3160 -189.128 -76.5746 242.504 -145.744 -313.972 130.345 -83.2813 12.8362 -294.275 PRESSAVG: 3160 130.25 -21.3529 23.1946 -44.4803 -122.604 78.3577 -44.3102 107.765 8.38652 GPRESSAVG: 3160 127.93 -25.2125 28.3711 -46.1423 -118.473 78.289 -39.0942 102.509 6.10759 TIMING: 3160 CPU: 10.0776, 0.00306078/step Wall: 10.0776, 0.00306078/step, 0.422421 hours remaining, 230.914062 MB of memory in use. ENERGY: 3160 4002.7424 20545.5864 15165.6045 242.7810 -202587.1480 2628.3062 106.6316 0.0000 51917.0226 -107978.4734 298.3678 -159895.4960 -107624.2323 298.2309 -294.5209 -265.7916 767202.4122 5.3442 5.1884 PRESSURE: 3200 94.1742 59.7695 374.43 71.7594 267.536 -144.631 261.831 -165.935 118.165 GPRESSURE: 3200 119.695 34.4809 377.243 74.3007 299.075 -75.9941 122.508 -151.017 138.096 PRESSAVG: 3200 9.9422 25.6883 130.572 11.3096 -52.8477 -8.47371 28.9283 -16.6538 -21.2182 GPRESSAVG: 3200 2.8505 27.5263 130.781 9.34251 -48.7188 -11.7841 20.8998 -2.56213 -16.2913 TIMING: 3200 CPU: 10.1997, 0.00305214/step Wall: 10.1997, 0.00305214/step, 0.421195 hours remaining, 230.914062 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: 3200 3993.2205 20616.2664 15142.2054 253.9342 -203276.8530 3120.6623 114.4919 0.0000 52083.8448 -107952.2275 299.3266 -160036.0723 -107596.1162 298.5851 159.9584 185.6219 766532.6574 -21.3746 -20.7199 PRESSURE: 3240 312.989 219.507 -95.2531 223.743 67.1777 243.336 -230.69 202.059 251.229 GPRESSURE: 3240 329.645 250.074 -66.1468 256.317 90.7049 301.006 -191.513 133.99 295.406 PRESSAVG: 3240 -3.26624 61.4318 90.8571 74.0976 -13.0791 69.286 -40.2283 37.2038 93.7072 GPRESSAVG: 3240 10.4651 69.1753 82.7203 76.2358 -17.155 73.853 -24.0425 42.4062 82.1588 TIMING: 3240 CPU: 10.323, 0.00308118/step Wall: 10.323, 0.00308117/step, 0.425168 hours remaining, 230.914062 MB of memory in use. ENERGY: 3240 3975.6343 20554.3854 15107.9287 246.0170 -203468.8893 3407.4317 114.8266 0.0000 52220.9082 -107841.7574 300.1143 -160062.6655 -107475.2274 299.6422 210.4653 238.5854 766405.3254 25.7873 25.1563 PRESSURE: 3280 130.316 -79.1045 232.582 -51.939 38.4912 -365.42 93.6292 -345.3 394.185 GPRESSURE: 3280 202.804 -68.1602 334.384 13.1393 152.131 -291.487 38.2239 -299.198 292.03 PRESSAVG: 3280 41.6478 -13.2647 196.785 -5.7923 -46.1488 12.6009 61.4131 -0.653664 -45.7229 GPRESSAVG: 3280 31.7204 -17.7568 205.733 3.22628 -43.34 4.63395 51.4101 -5.6989 -38.5265 TIMING: 3280 CPU: 10.4454, 0.0030603/step Wall: 10.4454, 0.0030603/step, 0.422253 hours remaining, 230.914062 MB of memory in use. ENERGY: 3280 3893.4375 20544.6645 15123.7761 270.4904 -202977.8643 2869.4743 107.4605 0.0000 52323.0165 -107845.5445 300.7011 -160168.5610 -107482.4732 299.3425 187.6639 215.6547 766112.6546 -16.7413 -16.7153 PRESSURE: 3320 -174.23 27.9233 -156.292 102.843 144.322 -43.9615 -235.697 59.4446 91.1339 GPRESSURE: 3320 -137.533 -11.9447 -163.017 112.603 215.698 88.7185 -136.841 25.3251 91.268 PRESSAVG: 3320 21.6339 -123.678 101.05 -68.9234 -55.5728 -67.1188 -16.8591 -11.1913 21.1604 GPRESSAVG: 3320 26.3063 -131.813 96.5851 -68.4661 -58.5579 -67.6986 -20.4528 -1.24027 20.2749 TIMING: 3320 CPU: 10.5674, 0.00305049/step Wall: 10.5674, 0.00305049/step, 0.420866 hours remaining, 230.914062 MB of memory in use. ENERGY: 3320 3920.1004 20554.4114 15178.4213 254.2913 -202830.1501 2894.4427 106.7764 0.0000 52035.4866 -107886.2200 299.0487 -159921.7066 -107529.5454 298.8569 20.4087 56.4778 767385.1104 -4.2595 -3.9922 PRESSURE: 3360 148.706 -203.169 -21.2838 -100.557 -123.065 -55.2243 -20.1484 45.5837 159.046 GPRESSURE: 3360 177.415 -11.4905 -4.18451 -106.395 40.8749 -187.632 1.89624 97.2562 51.1374 PRESSAVG: 3360 -20.0299 -88.6914 -25.866 4.30131 60.7865 -87.1855 -58.7644 30.464 7.07198 GPRESSAVG: 3360 -26.3781 -76.6868 -23.7753 -5.62925 60.5356 -86.6255 -47.0425 24.8511 13.5763 TIMING: 3360 CPU: 10.6904, 0.00307411/step Wall: 10.6904, 0.00307411/step, 0.424091 hours remaining, 230.914062 MB of memory in use. ENERGY: 3360 3953.6828 20451.9249 15149.9973 243.4918 -202969.6450 2977.5831 116.5131 0.0000 52305.9022 -107770.5497 300.6027 -160076.4519 -107413.6834 300.3402 61.5623 89.8091 767436.4633 15.9428 15.9113 PRESSURE: 3400 176.601 11.5788 -44.8296 134.902 255.055 -159.348 12.1859 -33.3601 368.9 GPRESSURE: 3400 265.962 -166.299 -38.1345 132.644 206.745 -194.012 -91.5705 27.0475 407.911 PRESSAVG: 3400 -80.9124 -89.2835 14.5561 23.1635 33.9565 -93.6228 32.1222 14.8424 9.21474 GPRESSAVG: 3400 -76.2354 -99.9571 9.40947 33.2283 29.2709 -91.62 27.8981 16.1649 7.39097 TIMING: 3400 CPU: 10.8132, 0.00307099/step Wall: 10.8132, 0.00307099/step, 0.423626 hours remaining, 230.914062 MB of memory in use. ENERGY: 3400 4003.8116 20544.4595 15105.9587 263.2790 -202652.8442 3074.1883 120.6009 0.0000 51715.2743 -107825.2719 297.2084 -159540.5462 -107467.1153 299.1364 266.8518 293.5393 768230.3497 -12.5804 -13.1912 PRESSURE: 3440 -96.2875 -34.4474 -88.4034 22.7409 191.077 -340.203 9.44872 -183.968 10.3557 GPRESSURE: 3440 9.78088 -60.236 -35.933 36.3277 214.324 -335.813 -43.795 -150.069 -37.2691 PRESSAVG: 3440 -31.5535 -80.7839 -99.2248 16.023 -31.5389 -142.583 -17.1651 12.2424 -15.762 GPRESSAVG: 3440 -35.084 -77.3951 -101.135 5.90056 -26.6392 -146.821 -14.6343 0.28184 -15.8971 TIMING: 3440 CPU: 10.9355, 0.00305801/step Wall: 10.9355, 0.00305801/step, 0.421801 hours remaining, 230.914062 MB of memory in use. ENERGY: 3440 3929.2655 20573.6944 15113.0717 262.1791 -202953.7126 3132.1195 118.8921 0.0000 51989.5486 -107834.9416 298.7847 -159824.4902 -107479.5174 298.4289 35.0483 62.2787 768812.1922 -26.2848 -25.8734 PRESSURE: 3480 252.656 54.8468 -265.71 62.2793 -83.0859 -276.549 -208.541 -128.224 478.965 GPRESSURE: 3480 325.834 76.7534 -290.672 -76.525 -91.0373 -203.956 -41.6043 -201.464 492.932 PRESSAVG: 3480 74.719 -28.4415 -184.565 0.100116 9.66867 -140.313 -96.4631 15.2037 -59.2705 GPRESSAVG: 3480 74.9855 -23.2929 -178.46 7.9545 7.26928 -141.83 -101.121 29.9788 -59.9447 TIMING: 3480 CPU: 11.058, 0.00306145/step Wall: 11.058, 0.00306145/step, 0.422242 hours remaining, 230.914062 MB of memory in use. ENERGY: 3480 3903.6756 20538.0533 15210.8950 242.3403 -203256.1880 3200.9343 107.8094 0.0000 52129.1772 -107923.3028 299.5871 -160052.4801 -107563.4474 299.0584 216.1784 242.5764 767946.3654 8.3724 7.4367 PRESSURE: 3520 235.669 -105.862 13.8571 -152.428 53.1238 -333.152 36.6446 -283.333 -61.3185 GPRESSURE: 3520 240.176 -67.2335 126.37 -141.642 132.56 -364.537 -8.46097 -279.262 -65.5443 PRESSAVG: 3520 99.9354 -5.65993 17.6907 -25.445 -87.348 -216.861 58.1649 -114.865 61.0118 GPRESSAVG: 3520 97.8203 -6.87655 23.6781 -41.4753 -83.4824 -219.923 50.8981 -120.84 62.441 TIMING: 3520 CPU: 11.1818, 0.00309517/step Wall: 11.1818, 0.00309517/step, 0.426859 hours remaining, 230.914062 MB of memory in use. ENERGY: 3520 3936.6220 20509.0908 15096.8373 236.5601 -202941.4066 3017.0822 104.7337 0.0000 52001.2850 -108039.1954 298.8521 -160040.4804 -107679.7814 299.6384 75.8248 102.3972 768605.4392 24.5331 25.5930 PRESSURE: 3560 0.476109 161.24 -41.5805 136.535 -384.489 -64.6564 -49.6121 -108.289 3.33885 GPRESSURE: 3560 7.26089 275.987 -44.2203 -13.8601 -310.086 -53.0085 -186.384 -69.3615 -0.151393 PRESSAVG: 3560 82.6447 -30.9934 -40.7169 -64.102 -83.9893 -158.208 -37.1545 -146.279 14.6597 GPRESSAVG: 3560 88.2578 -42.516 -51.12 -49.4726 -88.6349 -151.521 -31.5699 -153.302 11.9222 TIMING: 3560 CPU: 11.3044, 0.00306421/step Wall: 11.3044, 0.00306421/step, 0.422554 hours remaining, 230.914062 MB of memory in use. ENERGY: 3560 3919.2225 20392.9496 15170.3375 247.4530 -202742.6819 2952.1653 104.6571 0.0000 51864.1608 -108091.7360 298.0640 -159955.8968 -107716.6679 298.3800 -126.8913 -100.9921 769230.0675 4.4383 3.8484 PRESSURE: 3600 -192.946 70.7789 -119.668 61.6573 -82.8056 -62.5773 -167.163 -183.129 -441.997 GPRESSURE: 3600 -133.342 52.1213 -81.4996 57.1521 -46.852 -155.407 -136.147 -86.8732 -448.613 PRESSAVG: 3600 -27.7188 69.3706 27.5948 44.8865 -108.895 -36.7699 0.857553 -130.955 -46.324 GPRESSAVG: 3600 -30.8518 73.2308 25.6772 48.627 -107.996 -34.5809 8.00851 -133.163 -43.0278 TIMING: 3600 CPU: 11.4272, 0.00307008/step Wall: 11.4272, 0.00307008/step, 0.423329 hours remaining, 230.914062 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: 3600 4030.3952 20536.8345 15124.2750 239.2095 -202752.4112 2733.2950 125.3370 0.0000 51936.0907 -108026.9743 298.4774 -159963.0651 -107668.1173 298.2705 -239.2495 -209.6024 769608.7236 -60.9793 -60.6252 PRESSURE: 3640 -106.119 158.933 313.168 170.765 179.631 34.3602 301.726 -149.96 122.171 GPRESSURE: 3640 -93.2487 252.375 243.05 180.821 204.943 56.9532 290.731 -102.696 185.695 PRESSAVG: 3640 4.18443 35.3254 58.9387 35.4354 -49.9529 74.9866 27.0127 -88.5427 13.762 GPRESSAVG: 3640 6.0174 39.5385 64.5638 33.5777 -49.843 75.9854 21.6237 -83.6596 12.694 TIMING: 3640 CPU: 11.5493, 0.0030542/step Wall: 11.5493, 0.0030542/step, 0.421106 hours remaining, 230.914062 MB of memory in use. ENERGY: 3640 3950.0861 20515.6848 15177.6756 247.3627 -202863.0172 2931.4360 124.2809 0.0000 51849.2575 -108067.2336 297.9784 -159916.4911 -107709.1701 298.6388 65.2279 99.1300 768331.6811 -10.6688 -10.3772 PRESSURE: 3680 -253.488 143.498 -191.646 209.921 -177.179 -4.61996 -178.517 -98.2021 164.185 GPRESSURE: 3680 -148.272 31.071 -169.416 123.083 -218.853 -2.36208 -329.806 -153.919 187.884 PRESSAVG: 3680 7.6 18.0592 48.025 61.41 51.8543 63.5893 39.4833 -69.6999 66.7628 GPRESSAVG: 3680 8.75254 11.2966 49.0331 57.6579 53.3408 60.5261 33.2025 -68.1589 64.6257 TIMING: 3680 CPU: 11.6715, 0.00305385/step Wall: 11.6715, 0.00305385/step, 0.421025 hours remaining, 230.914062 MB of memory in use. ENERGY: 3680 3945.7402 20448.8941 15135.3912 240.2593 -202898.3659 2869.8801 108.1336 0.0000 51970.5165 -108179.5510 298.6753 -160150.0675 -107813.2785 298.7042 -88.8271 -59.7467 768886.1870 42.0724 42.2397 PRESSURE: 3720 131.349 -271.898 242.474 -197.252 -146.725 -43.4083 216.741 -84.1059 189.366 GPRESSURE: 3720 108.59 -260.307 221.546 -172.506 -45.2278 -36.6449 122.887 -115.579 196.816 PRESSAVG: 3720 -59.8929 -13.6209 -16.0341 59.5855 40.0198 -34.1449 -23.3924 -96.0767 6.9618 GPRESSAVG: 3720 -60.1057 -13.7113 -21.8988 64.4576 34.4176 -28.4908 -18.0356 -107.602 11.4997 TIMING: 3720 CPU: 11.7946, 0.00307644/step Wall: 11.7945, 0.00307644/step, 0.424104 hours remaining, 230.917969 MB of memory in use. ENERGY: 3720 3954.7984 20383.6832 15087.8610 236.7764 -202989.5478 3061.3433 123.3432 0.0000 51942.2218 -108199.5204 298.5127 -160141.7422 -107828.9096 298.0584 57.9966 86.7261 768023.0164 -4.3038 -4.7295 PRESSURE: 3760 -297.281 123.03 -152.032 178.8 -157.069 -102.373 -171.666 -87.4646 60.8381 GPRESSURE: 3760 -159.442 76.3223 -91.6001 213.523 -137.935 -87.7784 -253.288 13.9758 4.50331 PRESSAVG: 3760 -19.4403 -27.0626 90.783 39.6072 18.8474 -27.577 60.7421 -40.1503 64.1066 GPRESSAVG: 3760 -23.0566 -22.5234 90.7032 40.9705 25.8657 -29.7312 62.0244 -24.5382 62.2005 TIMING: 3760 CPU: 11.9166, 0.00305023/step Wall: 11.9166, 0.00305023/step, 0.420457 hours remaining, 230.917969 MB of memory in use. ENERGY: 3760 3982.8768 20283.8476 15077.1174 246.9417 -202818.8082 3008.6431 122.5602 0.0000 51978.2647 -108118.5566 298.7198 -160096.8213 -107750.1678 298.0373 -131.1708 -97.6247 768967.9802 21.1712 21.6699 PRESSURE: 3800 -184.189 -283.299 81.8075 -286.174 268.798 -209.841 95.1284 -87.6272 -47.2407 GPRESSURE: 3800 -100.055 -222.24 112.961 -260.431 151.263 -266.183 49.7413 -62.5212 59.5606 PRESSAVG: 3800 0.261055 -37.9327 -112.546 -10.5612 -21.424 -33.4423 -112.994 32.2237 -57.1757 GPRESSAVG: 3800 4.97222 -39.3557 -106.644 -10.0576 -26.6011 -38.7677 -121.967 25.1957 -57.7635 TIMING: 3800 CPU: 12.0393, 0.00306788/step Wall: 12.0393, 0.00306788/step, 0.422856 hours remaining, 230.929688 MB of memory in use. ENERGY: 3800 3961.6880 20567.2229 15124.7014 239.8386 -203254.5409 3108.5700 112.5491 0.0000 52016.6998 -108123.2711 298.9407 -160139.9709 -107774.0666 298.7202 12.4563 36.9227 768471.5023 -26.1129 -26.4641 PRESSURE: 3840 -33.6276 -234.401 -77.8757 -242.608 -178.479 -10.7253 -19.5755 153.245 244.45 GPRESSURE: 3840 -35.7589 -226.099 -114.244 -202.088 -72.6891 117.926 138.642 116.833 235.888 PRESSAVG: 3840 -6.87949 -84.3864 -58.6779 -87.4058 43.3168 -98.2719 -32.6068 56.8761 -0.925622 GPRESSAVG: 3840 -9.02581 -87.5698 -63.1714 -84.8775 44.4642 -96.295 -24.3975 50.3738 0.0282964 TIMING: 3840 CPU: 12.1626, 0.00308384/step Wall: 12.1626, 0.00308383/step, 0.425021 hours remaining, 230.929688 MB of memory in use. ENERGY: 3840 3973.3867 20421.1906 15121.8920 242.6950 -203098.1487 3190.5617 103.1971 0.0000 51855.3201 -108189.9055 298.0132 -160045.2256 -107823.8431 298.5991 10.7811 42.4801 768898.7498 11.8372 11.8222 PRESSURE: 3880 33.6713 215.373 -356.735 226.232 452.469 -124.3 -274.628 3.19399 416.433 GPRESSURE: 3880 36.3427 217.104 -355.552 247.104 483.793 -112.602 -316.836 -78.5155 463.08 PRESSAVG: 3880 -51.4381 28.3262 -55.0433 27.6517 19.6505 -85.3666 18.0474 58.465 50.6156 GPRESSAVG: 3880 -54.0635 18.1138 -50.8592 31.9172 20.2829 -85.6533 21.4972 70.4699 52.0947 TIMING: 3880 CPU: 12.2856, 0.00307399/step Wall: 12.2856, 0.00307399/step, 0.42363 hours remaining, 230.929688 MB of memory in use. ENERGY: 3880 3871.6463 20468.5744 15136.8069 257.5366 -203734.9694 3472.8993 101.4210 0.0000 52141.8598 -108284.2251 299.6600 -160426.0849 -107923.6761 298.9244 300.8577 327.7384 767384.9706 6.2760 6.1047 PRESSURE: 3920 3.88449 91.6602 -258.628 82.1375 -60.4193 -80.4232 -126.345 8.89983 -25.9677 GPRESSURE: 3920 30.8048 106.863 -215.738 57.4738 6.00451 -6.21075 -176.381 14.1944 -18.4551 PRESSAVG: 3920 18.9527 10.4784 -221.786 15.8668 43.0941 8.78962 -120.333 120.028 -6.53114 GPRESSAVG: 3920 15.6044 24.1085 -225.509 13.2074 48.8367 12.4216 -117.252 114.079 -7.94287 TIMING: 3920 CPU: 12.4094, 0.00309453/step Wall: 12.4094, 0.00309453/step, 0.426427 hours remaining, 230.933594 MB of memory in use. ENERGY: 3920 3931.0470 20429.6493 15056.0577 243.8567 -203093.6756 2917.4260 118.9891 0.0000 51968.9715 -108427.6783 298.6664 -160396.6498 -108052.1863 298.2835 -27.5008 6.1181 768468.5025 18.5052 18.8327 PRESSURE: 3960 115.968 -238.491 -31.9005 -235 -13.6669 138.996 56.7216 178.739 3.87534 GPRESSURE: 3960 171.135 -175.009 14.6301 -103.7 8.85473 182.883 14.9881 99.8761 12.8641 PRESSAVG: 3960 -13.9052 15.6291 -80.0592 18.936 97.1277 -116.771 39.5312 -48.0964 -79.8933 GPRESSAVG: 3960 -0.0424241 15.5159 -78.1657 17.3673 92.0843 -126.624 29.0355 -45.3475 -88.3183 TIMING: 3960 CPU: 12.5318, 0.00306129/step Wall: 12.5318, 0.00306129/step, 0.421812 hours remaining, 230.933594 MB of memory in use. ENERGY: 3960 4050.4143 20364.1785 15111.3768 245.2107 -203341.2728 3112.6462 115.9149 0.0000 51960.6184 -108380.9129 298.6184 -160341.5313 -108018.1611 298.3919 35.3921 64.2845 767257.7041 1.1097 1.2412 PRESSURE: 4000 -98.8283 66.4383 -63.019 85.0599 34.4387 -364.3 -1.01758 -401.234 -150.549 GPRESSURE: 4000 -120.989 47.1124 -2.83037 29.659 125.532 -263.191 45.0845 -445.182 -146.256 PRESSAVG: 4000 55.5303 80.3242 7.89303 81.3918 35.257 -131.451 76.0012 -136.967 59.3859 GPRESSAVG: 4000 46.1397 75.6852 6.50771 71.4922 37.6252 -117.063 82.5711 -155.26 65.6628 TIMING: 4000 CPU: 12.6574, 0.00313972/step Wall: 12.6574, 0.00313972/step, 0.432584 hours remaining, 230.933594 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: 4000 3946.2165 20556.6197 15107.9873 241.4871 -203521.0987 3322.1523 112.1135 0.0000 51821.1394 -108413.3829 297.8168 -160234.5223 -108061.3384 298.3621 -71.6463 -47.2377 767412.2995 50.0578 49.8092 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 0.046 seconds, 230.934 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.006 seconds, 230.934 MB of memory in use PRESSURE: 4040 -168.524 -70.8868 -173.21 -33.7133 -130.674 62.7634 -208.618 34.8987 150.459 GPRESSURE: 4040 -111.116 -53.4137 -187.951 -1.59123 -146.329 86.0557 -166.999 -88.6915 179.301 PRESSAVG: 4040 19.4013 -90.8299 -66.7365 -61.2493 135.421 -93.9156 -47.4313 -123.3 -45.5508 GPRESSAVG: 4040 21.654 -82.8249 -68.3185 -56.8812 130.165 -99.6613 -41.9135 -110.645 -42.6435 TIMING: 4040 CPU: 12.8347, 0.00443328/step Wall: 12.8347, 0.00443328/step, 0.610758 hours remaining, 230.933594 MB of memory in use. ENERGY: 4040 3912.7621 20465.6854 15067.2928 254.4373 -203526.9746 3084.8085 112.7221 0.0000 52167.4094 -108461.8572 299.8068 -160629.2666 -108107.7952 298.6792 -49.5797 -26.0479 766535.9320 36.4238 36.3919 PRESSURE: 4080 -23.5814 -28.6099 153.31 36.4599 -91.4142 -107.978 64.8175 -88.6211 41.8613 GPRESSURE: 4080 -90.1753 -91.9988 155.602 -55.5707 38.5044 -169.929 141.493 -29.118 63.8172 PRESSAVG: 4080 -32.2727 -72.1315 125.445 -17.453 -27.8984 6.70713 64.5326 -5.2576 79.0228 GPRESSAVG: 4080 -33.294 -77.4092 132.679 -18.3968 -23.1864 -3.63422 53.5494 -1.47035 76.9231 TIMING: 4080 CPU: 12.956, 0.00303154/step Wall: 12.956, 0.00303154/step, 0.417612 hours remaining, 230.933594 MB of memory in use. ENERGY: 4080 3955.1894 20375.2294 15071.6670 258.6665 -202932.6493 2899.6653 117.7263 0.0000 51875.7115 -108378.7939 298.1304 -160254.5054 -108010.0399 297.7827 -24.3781 4.0488 767061.9054 6.2839 6.8142 PRESSURE: 4120 143.986 84.5666 -31.5062 98.6739 -90.8307 -8.9223 -96.5579 -13.2861 -122.106 GPRESSURE: 4120 219.647 136.95 -42.3309 51.1321 -106.109 -36.5639 -33.5736 -28.4166 -76.7982 PRESSAVG: 4120 35.5981 -33.4471 -87.6447 8.74434 26.4361 -36.6666 -170.074 -17.9466 36.2617 GPRESSAVG: 4120 36.2314 -34.8529 -88.9862 14.6986 25.2896 -21.629 -172.181 -25.1704 36.1872 TIMING: 4120 CPU: 13.0789, 0.00307196/step Wall: 13.0789, 0.00307196/step, 0.423146 hours remaining, 230.933594 MB of memory in use. ENERGY: 4120 3911.2567 20473.2297 15032.0143 252.5353 -202757.4993 2781.0542 113.5931 0.0000 51995.9778 -108197.8381 298.8216 -160193.8159 -107841.0225 297.8909 -22.9835 12.2467 766690.2697 32.7653 32.5694 PRESSURE: 4160 3.23567 -51.4594 -121.386 -74.7795 -196.033 36.5401 -110.164 16.8048 -135.004 GPRESSURE: 4160 -25.3767 77.5487 -142.928 35.5409 -9.83312 19.4104 -163.081 -60.9474 -210.745 PRESSAVG: 4160 -47.4684 -12.3984 11.6202 -21.2154 42.112 57.6456 -23.8703 47.1583 1.51869 GPRESSAVG: 4160 -48.8426 -7.14524 2.85566 -22.7765 41.4636 49.1571 -17.5593 51.1758 3.87581 TIMING: 4160 CPU: 13.2026, 0.00309422/step Wall: 13.2026, 0.00309422/step, 0.426177 hours remaining, 230.933594 MB of memory in use. ENERGY: 4160 3948.5561 20589.9528 15090.1662 250.1550 -202959.6947 2860.9560 114.3845 0.0000 51950.3197 -108155.2045 298.5592 -160105.5242 -107806.3262 299.0007 -109.2672 -81.9849 766687.2385 -1.2793 -1.1677 PRESSURE: 4200 279.413 61.3322 -87.0809 34.6766 328.68 280.22 -9.28951 261.744 184.763 GPRESSURE: 4200 402.482 -78.8333 -135.207 35.6291 224.528 195.6 -19.3192 257.633 253.009 PRESSAVG: 4200 45.7719 41.2958 -67.4153 15.9686 38.0326 92.493 -16.6694 78.1244 -1.193 GPRESSAVG: 4200 53.2777 42.916 -68.2607 9.42395 36.8954 97.4915 -23.2937 87.203 -7.58274 TIMING: 4200 CPU: 13.3251, 0.00306228/step Wall: 13.3251, 0.00306228/step, 0.421744 hours remaining, 230.933594 MB of memory in use. ENERGY: 4200 3974.8847 20598.7986 15200.9002 260.0054 -203424.2175 3265.6614 111.6063 0.0000 51845.3705 -108166.9904 297.9561 -160012.3609 -107810.6433 298.4091 264.2853 293.3398 765310.1750 27.5371 27.5301 PRESSURE: 4240 -1.34825 126.45 52.5078 82.7353 -64.3403 30.4193 144.162 -55.329 -107.83 GPRESSURE: 4240 -81.338 8.80156 62.0738 81.5855 114.828 67.0099 201.89 19.2165 -104.458 PRESSAVG: 4240 -34.5614 -25.0255 -91.4358 -61.728 36.9772 76.069 2.52291 17.6792 4.96697 GPRESSAVG: 4240 -35.3308 -36.1816 -91.1064 -53.7098 39.8342 69.8838 6.08403 6.85155 3.41096 TIMING: 4240 CPU: 13.4491, 0.00309824/step Wall: 13.4491, 0.00309824/step, 0.426663 hours remaining, 230.933594 MB of memory in use. ENERGY: 4240 3969.0429 20484.9149 15103.3758 240.4154 -202852.0123 2897.8231 109.9987 0.0000 51990.6708 -108055.7707 298.7911 -160046.4415 -107689.2651 298.4555 -57.8394 -23.6559 766676.0678 2.4609 2.6381 PRESSURE: 4280 -120.057 -36.6564 -24.7096 -34.4204 -9.68337 -16.9354 36.6922 -123.941 -208.237 GPRESSURE: 4280 22.1262 60.3028 -64.523 -126.149 -58.4127 38.17 4.65515 -140.703 -241.848 PRESSAVG: 4280 16.5696 43.1742 -42.0871 20.3027 -34.5232 61.59 29.4241 -42.4138 15.2121 GPRESSAVG: 4280 12.1677 46.0996 -39.2507 18.0616 -35.5529 71.8975 37.4958 -36.3687 20.1923 TIMING: 4280 CPU: 13.5724, 0.00308401/step Wall: 13.5724, 0.003084/step, 0.424667 hours remaining, 230.933594 MB of memory in use. ENERGY: 4280 3943.1524 20491.4532 15088.3642 229.1495 -202639.8872 2694.9901 111.2770 0.0000 52002.6870 -108078.8139 298.8602 -160081.5009 -107706.6308 297.4825 -112.6592 -92.7115 766999.0851 -0.9138 -1.0643 LDB: ============= START OF LOAD BALANCING ============== 26.7684 LDB: ============== END OF LOAD BALANCING =============== 26.7686 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26.7703 PRESSURE: 4320 -181.824 -79.0271 -177.695 -25.7706 22.8033 -10.809 -167.614 -69.5026 -203.51 GPRESSURE: 4320 -151.409 -74.4327 -121.919 52.4585 151.48 31.5955 -177.099 8.69373 -247.621 PRESSAVG: 4320 -26.6707 -98.3068 -150.141 -69.6975 51.5576 60.6516 -111.992 -32.0629 -17.3726 GPRESSAVG: 4320 -28.8633 -86.8298 -151.548 -71.788 54.4412 52.7271 -105.689 -37.4553 -16.792 TIMING: 4320 CPU: 13.6982, 0.00314387/step Wall: 13.6982, 0.00314387/step, 0.432876 hours remaining, 230.609375 MB of memory in use. ENERGY: 4320 3882.2859 20417.0601 15053.1244 228.3155 -202842.5689 2821.6773 114.3240 0.0000 52260.9244 -108064.8571 300.3443 -160325.7816 -107696.7321 299.1415 -120.8433 -82.5167 766871.2377 2.5048 2.9287 PRESSURE: 4360 65.4557 -162.875 143.965 -88.9246 204.948 231.706 37.5789 223.497 288.382 GPRESSURE: 4360 221.547 -165.177 118.04 -62.115 86.685 140.845 51.9064 46.9528 317.357 PRESSAVG: 4360 -18.3874 -49.1531 112.112 13.2333 -25.8852 -61.06 66.0124 -90.1604 14.456 GPRESSAVG: 4360 -11.3666 -59.172 120.578 21.2596 -27.3355 -57.4384 48.3511 -98.2706 8.26055 TIMING: 4360 CPU: 13.8223, 0.00310351/step Wall: 13.8223, 0.00310351/step, 0.427285 hours remaining, 230.609375 MB of memory in use. ENERGY: 4360 3885.2359 20582.7769 15082.1845 255.1461 -203104.6997 2938.4994 123.5129 0.0000 52210.8329 -108026.5111 300.0564 -160237.3440 -107657.7210 299.2418 186.2622 208.5295 766420.5341 -9.9389 -10.1472 LDB: ============= START OF LOAD BALANCING ============== 27.079 LDB: Largest compute 7015 load 0.029521 is 15.3% of average load 0.193245 LDB: Average compute 0.004362 is 2.3% of average load 0.193245 LDB: TIME 27.0824 LOAD: AVG 0.193245 MAX 0.210377 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 230.734 MB LDB: TIME 27.0828 LOAD: AVG 0.193245 MAX 0.210377 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 230.824 MB LDB: TIME 27.0829 LOAD: AVG 0.193245 MAX 0.210377 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 230.84 MB LDB: ============== END OF LOAD BALANCING =============== 27.0849 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27.0897 PRESSURE: 4400 308.124 -9.77103 172.45 56.9125 378.721 89.0897 60.3344 152.172 492.301 GPRESSURE: 4400 346.02 -154.048 157.168 -21.892 462.014 77.7742 -26.4073 43.3958 462.554 PRESSAVG: 4400 7.58743 -133.869 40.3895 -47.3603 -69.4399 -6.82732 -77.5946 23.9776 -27.4502 GPRESSAVG: 4400 9.36598 -126.543 40.1032 -48.1782 -75.8252 -11.994 -66.3524 40.4315 -21.723 TIMING: 4400 CPU: 13.9564, 0.00335307/step Wall: 13.9564, 0.00335307/step, 0.461606 hours remaining, 230.589844 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: 4400 3902.3903 20508.5149 15051.8240 257.9737 -203258.4828 3347.4224 116.2861 0.0000 52059.8646 -108014.2070 299.1888 -160074.0715 -107659.7032 299.0908 393.0486 423.5293 766002.7807 -29.7675 -29.3941 PRESSURE: 4440 349.721 -188.582 82.1795 -164.475 505.122 -340.248 16.789 -329.315 341.155 GPRESSURE: 4440 423.447 -125.178 141.254 -70.9467 470.949 -334.638 2.13768 -191.269 375.427 PRESSAVG: 4440 49.6929 -21.0444 135.189 21.0319 -128.805 -63.9547 46.6208 -25.8316 7.01663 GPRESSAVG: 4440 42.2604 -18.1099 130.35 4.24834 -124.391 -60.2629 43.9654 -20.6738 9.43301 TIMING: 4440 CPU: 14.0792, 0.00306844/step Wall: 14.0792, 0.00306844/step, 0.422388 hours remaining, 230.847656 MB of memory in use. ENERGY: 4440 3910.3544 20525.2414 15082.9753 248.4660 -202806.1634 3008.4706 122.2184 0.0000 51838.8195 -108069.6178 297.9184 -159908.4373 -107711.2399 298.5290 398.6657 423.2742 767403.4156 -24.0317 -24.2324 PRESSURE: 4480 -390.919 114.873 -128.173 109.844 45.1802 337.389 -186.971 321.58 -32.112 GPRESSURE: 4480 -354.461 25.4372 -108.46 81.7969 131.553 269.873 -170.699 421.578 -65.6208 PRESSAVG: 4480 -35.3063 44.0508 9.71003 52.4266 -76.4805 45.9302 -49.9405 43.0567 7.83963 GPRESSAVG: 4480 -26.8765 37.212 7.6678 69.7636 -76.1701 49.9813 -47.4881 29.4603 -0.761751 TIMING: 4480 CPU: 14.2034, 0.00310618/step Wall: 14.2034, 0.00310618/step, 0.427548 hours remaining, 230.906250 MB of memory in use. ENERGY: 4480 3926.7980 20484.1207 15093.3146 237.1999 -202867.5947 2973.3918 122.9151 0.0000 51996.2696 -108033.5850 298.8233 -160029.8546 -107666.9082 298.5129 -125.9503 -96.1761 768541.3465 -34.6491 -34.6028 PRESSURE: 4520 -104.469 -52.2481 67.9561 -86.9397 291.883 131.446 115.204 76.5593 -43.7756 GPRESSURE: 4520 1.15978 81.6285 63.2372 28.6379 236.686 209.253 159.848 71.2393 -19.3839 PRESSAVG: 4520 3.71263 182.916 11.2281 159.838 -33.4007 79.5244 -5.80722 32.5718 -27.1386 GPRESSAVG: 4520 -3.85648 181.756 11.1473 145.266 -31.5415 68.4527 -18.7064 45.4932 -21.3713 TIMING: 4520 CPU: 14.3277, 0.00310557/step Wall: 14.3277, 0.00310557/step, 0.42743 hours remaining, 230.906250 MB of memory in use. ENERGY: 4520 3958.7811 20554.1693 15091.1445 239.8299 -203181.6962 3193.4803 108.6372 0.0000 52082.5681 -107953.0858 299.3192 -160035.6539 -107588.8000 298.8269 47.8795 72.8206 767427.1906 -18.9422 -18.9231 PRESSURE: 4560 -95.2529 336.517 -15.1229 316.557 -295.962 -286.86 51.6498 -334.417 -173.709 GPRESSURE: 4560 -18.4448 292.291 -86.1569 263.994 -320.242 -248.839 -2.81076 -332.191 -139.496 PRESSAVG: 4560 35.6161 102.808 -226.066 70.5129 -35.1189 -46.0271 -158.275 -90.1993 -7.22442 GPRESSAVG: 4560 43.3495 107.046 -222.81 75.9359 -44.6902 -40.4861 -145.455 -92.0679 -4.36225 TIMING: 4560 CPU: 14.4521, 0.00311206/step Wall: 14.4521, 0.00311206/step, 0.428289 hours remaining, 230.906250 MB of memory in use. ENERGY: 4560 3966.5402 20529.3172 15152.9275 241.6029 -202819.7015 2727.6571 112.7902 0.0000 52136.9614 -107951.9050 299.6318 -160088.8664 -107594.9905 299.3292 -188.3079 -159.3944 768361.0114 -2.2424 -1.9010 PRESSURE: 4600 250.257 109.575 13.7655 87.1922 497.314 37.7641 99.3555 32.3373 10.8119 GPRESSURE: 4600 233.447 115.595 -29.7356 73.1242 512.056 100.461 195.952 97.505 73.5529 PRESSAVG: 4600 -62.1886 98.6381 -94.497 80.237 7.16396 -20.2321 -18.423 -39.0972 -21.6904 GPRESSAVG: 4600 -67.6768 88.0563 -93.1431 80.7841 12.4226 -15.4439 -24.942 -51.9512 -22.4712 TIMING: 4600 CPU: 14.5756, 0.00308595/step Wall: 14.5756, 0.00308595/step, 0.424661 hours remaining, 230.906250 MB of memory in use. ENERGY: 4600 4002.9381 20635.4366 15128.6197 254.5441 -203214.7692 3378.2247 117.3500 0.0000 51815.5983 -107882.0578 297.7850 -159697.6561 -107531.6664 298.4957 252.7943 273.0186 766971.3488 -25.5717 -25.9085 PRESSURE: 4640 62.5326 -73.0498 -12.6163 -74.8254 178.2 44.9965 -22.0586 34.1643 23.6366 GPRESSURE: 4640 150.595 -80.9363 -6.54017 -6.09526 208.279 23.0626 -100.701 47.4362 5.74467 PRESSAVG: 4640 2.85166 2.96788 32.1753 -8.87952 13.2634 -86.5986 67.4469 -110.403 39.5656 GPRESSAVG: 4640 5.02639 8.46023 26.7183 0.0659335 17.6895 -95.6059 66.3224 -95.6845 34.5112 TIMING: 4640 CPU: 14.6991, 0.00308833/step Wall: 14.6991, 0.00308833/step, 0.424954 hours remaining, 230.906250 MB of memory in use. ENERGY: 4640 3967.6500 20491.6898 15098.2012 255.2761 -202749.7727 2731.5713 107.1197 0.0000 52097.8638 -108000.4007 299.4071 -160098.2645 -107644.6263 298.8994 88.1232 121.5394 767070.7217 18.5602 19.0757 PRESSURE: 4680 233.487 110.251 -48.4213 121.45 69.1203 -264.397 -92.2195 -261.244 -19.7788 GPRESSURE: 4680 232.289 66.648 -17.8644 129.469 84.9027 -96.1769 -171.039 -216.654 33.8458 PRESSAVG: 4680 0.137462 27.5105 8.1019 37.4204 -29.6427 -46.1232 -12.7549 -51.8934 -17.0265 GPRESSAVG: 4680 -1.42271 28.9429 0.965675 24.8721 -29.1851 -41.2449 -4.27277 -60.4014 -15.6999 TIMING: 4680 CPU: 14.8227, 0.00308869/step Wall: 14.8227, 0.00308869/step, 0.424969 hours remaining, 230.906250 MB of memory in use. ENERGY: 4680 3902.9961 20611.7450 15087.2779 247.1359 -203084.7256 2979.9327 120.3249 0.0000 52212.1907 -107923.1225 300.0642 -160135.3132 -107569.7601 298.6964 94.2762 117.0126 766841.5470 -15.5106 -15.4359 PRESSURE: 4720 -140.965 -296.936 155.482 -332.079 74.3034 182.785 71.6343 164.272 -120.302 GPRESSURE: 4720 -148.232 -354.946 190.295 -222.853 72.1696 101.899 8.04001 58.2057 -8.19179 PRESSAVG: 4720 0.354164 68.4453 124.794 53.2318 131.177 42.3532 57.2189 41.6069 54.7476 GPRESSAVG: 4720 4.72409 63.3768 138.397 69.0319 128.236 43.5356 50.5257 38.0349 52.566 TIMING: 4720 CPU: 14.9456, 0.0030731/step Wall: 14.9456, 0.0030731/step, 0.422791 hours remaining, 230.906250 MB of memory in use. ENERGY: 4720 4001.6144 20620.8022 15172.8573 255.5408 -202808.2551 2756.5027 119.5312 0.0000 51896.8535 -107984.5529 298.2519 -159881.4065 -107625.7215 299.6140 -62.3212 -28.0848 766214.6032 62.0930 61.8420 PRESSURE: 4760 -228.938 83.5567 142.897 -2.41067 42.5737 110.823 54.1009 66.6991 179.033 GPRESSURE: 4760 -217.082 48.4525 166.605 -19.433 137.701 128.005 69.2954 -41.5032 138.48 PRESSAVG: 4760 170.503 14.5099 75.1258 -45.9453 15.5254 65.1841 -13.8749 29.7381 -45.5848 GPRESSAVG: 4760 169.976 10.0055 72.4652 -62.74 15.5161 62.1037 -3.48015 26.4929 -45.3506 TIMING: 4760 CPU: 15.0689, 0.00308336/step Wall: 15.0689, 0.00308336/step, 0.424168 hours remaining, 230.906250 MB of memory in use. ENERGY: 4760 3971.2975 20533.2467 15092.3531 253.9553 -202711.6752 2718.7592 121.4370 0.0000 51990.1593 -108030.4671 298.7882 -160020.6264 -107666.5316 299.2739 -2.4437 19.6996 766382.5215 46.8145 46.7137 PRESSURE: 4800 80.4789 62.5146 78.0013 11.6039 -27.2728 -84.9985 -36.8192 -43.667 287.158 GPRESSURE: 4800 101.945 14.1943 20.6714 74.5802 -69.672 -45.2023 -18.4709 15.7156 406.367 PRESSAVG: 4800 70.3827 58.7338 102.374 -17.4659 -15.0068 -14.3115 2.13884 -14.4068 -22.2579 GPRESSAVG: 4800 61.2374 71.3155 92.5512 -14.9312 -14.7645 -17.4673 -1.02694 -8.53619 -13.4509 TIMING: 4800 CPU: 15.1924, 0.00308733/step Wall: 15.1924, 0.00308734/step, 0.42468 hours remaining, 230.906250 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: 4800 4004.1196 20592.3326 15166.5033 242.3892 -202829.8197 2868.7662 127.2886 0.0000 51832.7264 -107995.6938 297.8834 -159828.4202 -107638.6085 298.6495 113.4545 146.2132 765922.9483 11.0393 11.0073 PRESSURE: 4840 475.801 108.965 190.304 101.098 325.097 27.0687 138.313 76.2427 -8.81859 GPRESSURE: 4840 465.805 155.153 229.514 44.5477 338.828 -1.00827 92.8704 46.3175 77.6122 PRESSAVG: 4840 102.088 55.9409 64.3639 31.1374 22.0144 -51.5961 -27.0004 -5.44955 76.7804 GPRESSAVG: 4840 112.055 57.1891 72.2364 34.4377 21.3685 -49.1482 -34.1667 -12.0506 68.3088 TIMING: 4840 CPU: 15.3144, 0.00305018/step Wall: 15.3144, 0.00305018/step, 0.419535 hours remaining, 230.906250 MB of memory in use. ENERGY: 4840 3914.4579 20675.1893 15134.9221 249.4419 -203441.0690 3276.3123 110.2893 0.0000 52049.8958 -108030.5605 299.1315 -160080.4563 -107662.1455 299.3391 264.0265 294.0817 766255.5926 66.9608 67.2440 PRESSURE: 4880 137.294 133.498 79.6905 135.678 311.465 -3.34408 96.5801 40.3246 -165.663 GPRESSURE: 4880 208.376 92.2939 -95.4319 123.643 382.218 -4.77304 41.8725 61.2542 -217.458 PRESSAVG: 4880 -38.995 27.2612 35.5126 21.137 15.5995 1.91685 23.0862 46.6829 -31.4668 GPRESSAVG: 4880 -42.5626 27.7305 40.5984 14.1151 16.1262 6.41297 19.4861 54.2696 -30.4894 TIMING: 4880 CPU: 15.437, 0.00306527/step Wall: 15.437, 0.00306527/step, 0.421577 hours remaining, 230.906250 MB of memory in use. ENERGY: 4880 3910.5643 20523.5729 15086.2450 237.8940 -203082.9449 3173.6430 108.4781 0.0000 51941.9150 -108100.6327 298.5109 -160042.5477 -107738.1384 298.8484 94.3656 124.3786 767202.1616 -18.2874 -18.9753 PRESSURE: 4920 142.698 104.617 13.957 131.655 -47.0393 -112.483 51.0696 -116.389 194.81 GPRESSURE: 4920 182.927 64.2139 50.2157 113.495 11.6231 -174.877 -76.0126 24.3322 192.786 PRESSAVG: 4920 -39.8215 47.0515 -27.3062 65.4346 51.6031 -67.2916 11.4517 -55.6372 -69.8273 GPRESSAVG: 4920 -40.3257 42.7309 -23.625 73.5256 53.165 -73.5908 16.1687 -57.8696 -69.8462 TIMING: 4920 CPU: 15.5602, 0.00307967/step Wall: 15.5602, 0.00307967/step, 0.423523 hours remaining, 230.906250 MB of memory in use. ENERGY: 4920 3951.1158 20599.4114 15106.4544 248.2504 -202833.8735 2818.4503 108.8439 0.0000 51998.2156 -108003.1315 298.8345 -160001.3471 -107634.5459 298.4778 96.8230 129.1119 768448.5684 -19.3486 -19.0023 PRESSURE: 4960 53.1321 -65.5905 -20.9169 -26.106 336.898 170.548 -41.4653 185.509 110.514 GPRESSURE: 4960 95.0057 -37.2054 -43.9402 12.5322 312.057 163.745 -24.2521 149.554 178.827 PRESSAVG: 4960 -29.9182 3.09475 42.965 37.5164 -27.6277 -40.617 57.8516 -29.9136 -11.7908 GPRESSAVG: 4960 -31.5291 4.6247 42.6218 38.2336 -30.6238 -37.962 59.649 -22.1137 -9.29294 TIMING: 4960 CPU: 15.6834, 0.00307885/step Wall: 15.6834, 0.00307885/step, 0.423376 hours remaining, 230.906250 MB of memory in use. ENERGY: 4960 3863.4053 20429.0335 15161.4602 266.8444 -202757.8768 2872.9183 111.1038 0.0000 52071.7981 -107981.3133 299.2573 -160053.1114 -107615.3432 298.5052 166.8482 195.2964 767203.1155 -23.1122 -23.8153 PRESSURE: 5000 -47.6752 -146.44 -66.3574 -158.297 -181.941 -121.704 -118.361 -108.596 -295.972 GPRESSURE: 5000 -67.8631 -86.9661 -6.02473 -276.577 -147.549 -137.578 -177.641 -110.557 -243.999 PRESSAVG: 5000 130.952 -12.4675 -13.6619 9.40954 -110.543 40.8331 -58.5588 48.7778 -3.05229 GPRESSAVG: 5000 131.819 -10.3392 -23.2059 -2.15551 -112.125 37.9855 -59.9668 46.4433 -2.14041 TIMING: 5000 CPU: 15.8093, 0.00314777/step Wall: 15.8093, 0.00314777/step, 0.432819 hours remaining, 230.906250 MB of memory in use. ENERGY: 5000 3915.9412 20577.9318 15120.2023 247.9664 -202717.1805 2730.4109 110.5668 0.0000 51996.4649 -108017.6963 298.8244 -160014.1612 -107651.9230 298.8530 -175.1960 -153.1371 768683.1634 5.7854 5.8513 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 0.034 seconds, 230.906 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.005 seconds, 230.906 MB of memory in use PRESSURE: 5040 363.089 -88.0843 -12.5583 -122.918 216.294 -70.6531 -17.6412 -52.1276 130.837 GPRESSURE: 5040 426.66 -98.5327 -10.5386 -97.8416 236.803 -12.434 -144.587 -34.1534 125.762 PRESSAVG: 5040 70.6995 -64.7364 45.577 -92.9525 21.1069 -9.66768 17.5328 8.6725 12.7697 GPRESSAVG: 5040 67.259 -69.7259 50.6762 -84.777 24.181 -5.25619 17.4303 7.02645 10.5617 TIMING: 5040 CPU: 15.9775, 0.0042053/step Wall: 15.9775, 0.00420531/step, 0.578183 hours remaining, 230.906250 MB of memory in use. ENERGY: 5040 3891.6061 20497.1200 15134.4546 269.3870 -203307.6329 3240.6679 118.3761 0.0000 52095.5978 -108060.4234 299.3941 -160156.0211 -107709.0721 299.2982 236.7398 263.0749 765851.6486 34.8587 34.0005 PRESSURE: 5080 -174.476 46.5799 141.119 14.3001 -287.96 -50.5755 126.848 -10.5257 117.97 GPRESSURE: 5080 -116.063 57.2977 193.133 -148.391 -290.47 -138.486 226.047 13.2143 170.547 PRESSAVG: 5080 69.697 -54.794 69.1185 -90.8547 26.5278 -32.8573 59.6377 4.96647 -7.51292 GPRESSAVG: 5080 77.1782 -59.0167 58.6526 -94.088 22.87 -35.4516 71.764 0.324421 -10.1807 TIMING: 5080 CPU: 16.1003, 0.00307105/step Wall: 16.1003, 0.00307105/step, 0.4222 hours remaining, 230.906250 MB of memory in use. ENERGY: 5080 3989.7238 20569.0652 15077.3968 260.6162 -202717.0697 2754.5842 122.4100 0.0000 51967.5379 -107975.7354 298.6582 -159943.2733 -107610.1440 298.2002 -114.8219 -78.6621 767197.8853 29.5706 29.9558 PRESSURE: 5120 23.6717 7.11538 -156.001 33.0945 -96.8086 21.6072 -188.363 20.3466 -518.508 GPRESSURE: 5120 73.744 97.9524 -174.424 108.551 -87.0928 2.54525 -221.401 31.289 -501.818 PRESSAVG: 5120 -28.254 11.2238 57.8264 15.2941 -128.857 1.9244 36.041 29.7045 -59.6 GPRESSAVG: 5120 -37.9382 22.546 62.2708 18.1964 -125.995 1.5243 22.9588 36.1733 -55.0366 TIMING: 5120 CPU: 16.224, 0.00309113/step Wall: 16.224, 0.00309113/step, 0.424928 hours remaining, 230.906250 MB of memory in use. ENERGY: 5120 4005.7778 20705.8353 15119.4900 240.8117 -203091.0216 3036.8944 121.9375 0.0000 51913.9754 -107946.2995 298.3503 -159860.2749 -107597.5632 298.7600 -197.2150 -171.7225 767701.6084 -72.2369 -72.9899 PRESSURE: 5160 -243.786 -150.202 59.2777 -140.586 -264.608 -200.021 41.2662 -230.51 151.582 GPRESSURE: 5160 -158.903 -172.405 87.4141 -151.044 -179.389 -70.6748 63.241 -257.947 78.2295 PRESSAVG: 5160 7.34746 -75.9806 56.768 -55.9924 -40.9256 -21.126 31.5573 -37.6259 -30.2572 GPRESSAVG: 5160 18.6297 -83.3626 53.6656 -58.4643 -42.8351 -10.3103 39.3813 -53.8011 -37.8119 TIMING: 5160 CPU: 16.3467, 0.00306849/step Wall: 16.3467, 0.0030685/step, 0.421782 hours remaining, 230.906250 MB of memory in use. ENERGY: 5160 3997.0600 20477.2353 15133.4767 268.5035 -202718.1778 2846.5057 112.4580 0.0000 51932.1716 -107950.7670 298.4549 -159882.9386 -107587.9865 298.9845 -118.9371 -86.6874 768244.4024 -21.2784 -20.6724 PRESSURE: 5200 -189.768 -114.523 128.668 -111.225 -219.004 159.786 38.2373 92.8186 182.512 GPRESSURE: 5200 -229.398 -145.994 198.097 -137.903 -185.509 62.1021 -38.4947 93.5043 261.448 PRESSAVG: 5200 99.3923 -110.079 63.8856 -110.021 -29.9887 -0.730485 15.8096 -47.8892 -6.21032 GPRESSAVG: 5200 88.1822 -114.191 72.9829 -108.008 -20.5341 -10.4569 7.1435 -34.097 -4.9622 TIMING: 5200 CPU: 16.4712, 0.00311176/step Wall: 16.4712, 0.00311176/step, 0.427694 hours remaining, 230.906250 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: 5200 3993.4446 20573.9662 15155.4807 248.0489 -202468.7116 2537.5152 111.8253 0.0000 51875.7312 -107972.6994 298.1305 -159848.4306 -107623.0649 299.3333 -75.4201 -51.1530 767868.4951 21.0644 20.8953 PRESSURE: 5240 99.0485 46.8124 -8.01367 57.6873 -272.249 162.031 -137.553 62.2121 64.146 GPRESSURE: 5240 147.752 -22.3408 14.1877 23.1503 -261.711 142.278 -155.493 162.125 99.0434 PRESSAVG: 5240 92.9224 -2.18232 78.5552 11.6289 -13.5772 75.2555 -42.1897 -5.1497 73.1503 GPRESSAVG: 5240 100.007 1.19377 83.0894 7.22549 -22.192 76.0283 -40.5779 -10.2589 76.8432 TIMING: 5240 CPU: 16.5939, 0.00306786/step Wall: 16.5939, 0.00306786/step, 0.421626 hours remaining, 230.906250 MB of memory in use. ENERGY: 5240 4020.9366 20655.1282 15196.5424 242.3155 -202875.5647 2822.6670 115.5416 0.0000 51833.4091 -107989.0242 297.8873 -159822.4334 -107636.1894 298.8096 -36.3515 -4.9717 766640.1661 50.8319 51.5528 PRESSURE: 5280 84.675 217.746 -245.739 209.743 171.488 223.284 -362.496 143.657 -36.5934 GPRESSURE: 5280 113.915 238.684 -195.756 253.261 220.078 249.604 -321.132 -22.3729 -61.4839 PRESSAVG: 5280 14.0926 -8.13052 -50.9084 -14.8076 67.5269 44.3234 -172.526 -48.865 -50.9653 GPRESSAVG: 5280 14.107 -4.58503 -52.1553 -6.27001 69.9842 42.4282 -165.417 -52.7254 -55.3548 TIMING: 5280 CPU: 16.717, 0.00307673/step Wall: 16.717, 0.00307674/step, 0.422812 hours remaining, 230.906250 MB of memory in use. ENERGY: 5280 3967.1636 20670.4691 15223.4976 245.5500 -202842.4043 2943.5524 116.6191 0.0000 51851.4965 -107824.0561 297.9913 -159675.5526 -107466.0288 298.7820 73.1897 90.8364 766637.1527 10.2181 9.5788 PRESSURE: 5320 143.653 -252.29 -79.0009 -245.614 117.098 98.91 -146.248 41.2217 598.05 GPRESSURE: 5320 207.509 -117.788 -143.085 -288.338 154.072 222.942 -170.281 47.96 590.945 PRESSAVG: 5320 -23.8933 -50.1084 93.6066 -44.585 5.87622 177.198 0.036833 101.325 11.6399 GPRESSAVG: 5320 -21.5461 -47.8313 86.8789 -45.4175 3.04609 177.985 -3.20497 116.45 13.8072 TIMING: 5320 CPU: 16.8405, 0.00308761/step Wall: 16.8405, 0.00308761/step, 0.424272 hours remaining, 230.906250 MB of memory in use. ENERGY: 5320 4012.5917 20589.3153 15113.0502 254.5797 -203281.1226 3241.0798 126.5279 0.0000 52129.8097 -107814.1681 299.5907 -159943.9778 -107447.8901 299.1027 286.2670 317.5090 767037.1759 -2.1257 -1.5643 PRESSURE: 5360 7.15771 -65.9191 123.034 -52.1643 -6.71811 -4.92647 118.291 52.8972 205.047 GPRESSURE: 5360 -66.8977 20.3405 148.663 -75.0507 68.7164 -68.1657 133.013 120.203 265.443 PRESSAVG: 5360 -88.4257 29.9262 15.6692 35.4504 93.3775 10.0848 -22.7074 6.15054 52.7662 GPRESSAVG: 5360 -95.0272 23.8576 9.67648 34.676 95.9678 8.73961 -22.5427 -3.59018 55.7517 TIMING: 5360 CPU: 16.9635, 0.00307667/step Wall: 16.9635, 0.00307667/step, 0.422735 hours remaining, 230.906250 MB of memory in use. ENERGY: 5360 4035.9734 20503.2875 15086.9121 244.0483 -202774.7941 2865.6824 122.8578 0.0000 52101.2557 -107814.7768 299.4266 -159916.0325 -107459.2805 299.3327 68.4955 89.0872 767083.9275 19.2394 18.8974 PRESSURE: 5400 -302.865 -141.181 22.5431 -94.5832 -21.9379 -9.09746 26.4362 180.868 -190.583 GPRESSURE: 5400 -125.829 -148.795 18.5237 -33.9303 -128.506 5.74708 -171.694 153.588 -166.861 PRESSAVG: 5400 -173.743 -23.0683 8.67887 9.44827 22.7162 15.5455 8.33214 144.19 0.978324 GPRESSAVG: 5400 -167.47 -19.269 17.5966 6.11734 19.2039 22.8536 10.3848 144.124 1.86002 TIMING: 5400 CPU: 17.0878, 0.00310662/step Wall: 17.0878, 0.00310662/step, 0.426815 hours remaining, 230.906250 MB of memory in use. ENERGY: 5400 4016.3611 20430.0664 15127.8706 245.2686 -202758.2870 2794.5828 117.4792 0.0000 52116.7548 -107909.9035 299.5157 -160026.6583 -107542.4799 299.2700 -171.7952 -140.3985 766855.5072 -50.0160 -48.8021 PRESSURE: 5440 211.827 0.107788 -58.452 36.1014 -198.465 -74.6112 -47.0023 93.1368 -295.197 GPRESSURE: 5440 184.717 28.2806 -54.8269 34.6646 -87.49 -4.56877 -111.36 39.8009 -317.562 PRESSAVG: 5440 100.739 -87.4157 -100.699 -44.4073 -21.3105 -105.3 -95.5859 76.1354 7.96989 GPRESSAVG: 5440 97.2826 -80.1009 -99.5314 -53.9306 -20.905 -109.936 -108.505 71.9392 10.4206 TIMING: 5440 CPU: 17.2117, 0.00309723/step Wall: 17.2117, 0.00309723/step, 0.425491 hours remaining, 230.906250 MB of memory in use. ENERGY: 5440 4004.6661 20607.5585 15070.2054 243.0142 -203064.2575 3103.6905 114.1552 0.0000 51931.0541 -107989.9135 298.4485 -159920.9676 -107631.2817 299.5457 -93.9448 -73.4451 766992.9557 29.1327 28.9327 PRESSURE: 5480 -89.3359 114 -117.876 139.424 -82.2657 -231.601 -75.7774 -112.901 -346.355 GPRESSURE: 5480 32.5822 108.508 -94.0231 70.5114 -81.3288 -137.214 28.5905 -131.467 -360.661 PRESSAVG: 5480 42.2587 -80.163 16.6506 -48.4839 -101.863 -199.803 58.5332 -60.9129 4.2509 GPRESSAVG: 5480 44.9222 -87.7578 11.1202 -36.4842 -93.1589 -202.003 72.0235 -56.9888 -6.07271 TIMING: 5480 CPU: 17.336, 0.00310869/step Wall: 17.336, 0.00310869/step, 0.42703 hours remaining, 230.906250 MB of memory in use. ENERGY: 5480 3963.8195 20414.9339 15099.2967 257.7322 -202721.2877 2820.5671 121.1784 0.0000 52140.5453 -107903.2145 299.6524 -160043.7598 -107546.2787 299.2137 -172.6522 -136.4693 767508.0414 -18.4512 -18.1031 PRESSURE: 5520 155.598 26.5426 113.433 44.9494 -113.554 -166.24 193.96 -103.017 -91.1823 GPRESSURE: 5520 72.1454 -29.094 13.8441 76.1433 -80.7477 -184.034 110.459 -168.804 15.4621 PRESSAVG: 5520 -13.5773 -15.5888 -138.515 6.90507 -45.7199 -113.97 -84.501 -28.9265 -15.3632 GPRESSAVG: 5520 -12.7213 -24.1428 -140.652 11.271 -49.8691 -107.766 -76.7711 -29.6981 -12.9967 TIMING: 5520 CPU: 17.4594, 0.0030844/step Wall: 17.4594, 0.0030844/step, 0.42366 hours remaining, 230.906250 MB of memory in use. ENERGY: 5520 3992.6206 20434.6239 15115.5456 243.7017 -202987.9490 3035.1120 116.0975 0.0000 52175.6899 -107874.5579 299.8544 -160050.2478 -107514.2293 299.1945 -16.3793 2.2866 767854.0303 -24.8868 -25.1957 PRESSURE: 5560 240.055 41.8896 -260.623 47.1641 -162.629 -203.053 -149.739 -268.482 168.928 GPRESSURE: 5560 244.272 34.8178 -202.619 24.0652 -113.868 -136.664 -133.566 -221.457 206.758 PRESSAVG: 5560 -90.8007 -60.1601 -79.8969 -55.2694 49.7045 -89.849 17.3611 -74.9756 37.0388 GPRESSAVG: 5560 -89.3667 -52.0434 -80.3817 -64.197 46.9587 -96.5135 9.4122 -65.5232 39.7896 TIMING: 5560 CPU: 17.5829, 0.00308795/step Wall: 17.5829, 0.00308795/step, 0.424113 hours remaining, 230.906250 MB of memory in use. ENERGY: 5560 4006.7537 20537.4429 15104.4082 245.1828 -202572.2235 2822.5112 113.8353 0.0000 51981.1816 -107760.9078 298.7366 -159742.0894 -107386.6498 298.6448 82.1181 112.3876 768482.7429 -1.3525 -0.8728 PRESSURE: 5600 311.213 27.9131 -62.155 68.7664 278.931 -134.111 11.2982 -237.047 85.7574 GPRESSURE: 5600 321.782 -6.85294 6.5435 108.168 285.934 -225.947 -8.83956 -164.388 152.323 PRESSAVG: 5600 139.196 -29.7728 -65.4976 -6.97633 -105.697 35.8836 36.1962 -52.7169 33.8467 GPRESSAVG: 5600 130.6 -33.5218 -59.6289 -0.639242 -101.605 36.3889 32.452 -58.6715 38.0785 TIMING: 5600 CPU: 17.7068, 0.0030961/step Wall: 17.7068, 0.0030961/step, 0.425197 hours remaining, 230.917969 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: 5600 4027.3937 20485.6658 15164.1410 253.3171 -202955.8521 3050.8726 115.6870 0.0000 52112.0386 -107746.7363 299.4886 -159858.7749 -107379.5169 298.9940 225.3006 253.3464 766531.3394 22.4485 22.3578 PRESSURE: 5640 85.629 -23.799 -180.577 53.5434 -146.979 -1.6785 -170.379 -120.306 33.8576 GPRESSURE: 5640 47.1104 -37.1183 -101.129 124.192 -85.8122 -34.0496 -183.462 -195.334 96.6503 PRESSAVG: 5640 -53.6039 21.1417 -57.6571 79.052 -30.6479 29.8149 -9.85952 -97.8008 -16.6753 GPRESSAVG: 5640 -43.5577 19.3891 -54.9749 78.0968 -32.7602 31.1747 -10.4677 -106.656 -25.0116 TIMING: 5640 CPU: 17.8308, 0.0031008/step Wall: 17.8308, 0.0031008/step, 0.425809 hours remaining, 230.917969 MB of memory in use. ENERGY: 5640 3935.1776 20648.7913 15072.8629 234.0265 -202407.5791 2738.3607 106.8801 0.0000 52040.6024 -107630.8775 299.0781 -159671.4799 -107275.1465 299.5478 -9.1641 19.3162 767779.2861 -33.6424 -33.7765 PRESSURE: 5680 142.296 -147.243 187.906 -34.6207 -124.417 -140.228 69.8913 -180.172 -52.6556 GPRESSURE: 5680 212.859 -121.191 231.631 -42.1574 -69.501 -94.9417 11.6278 -258.119 -84.1769 PRESSAVG: 5680 19.6915 -49.8781 14.5244 46.2055 -131.022 49.6464 -55.1266 -24.2294 -7.8906 GPRESSAVG: 5680 17.6713 -40.977 16.5915 47.877 -127.953 48.39 -50.3638 -24.6499 -8.24283 TIMING: 5680 CPU: 17.9539, 0.00307717/step Wall: 17.9539, 0.00307717/step, 0.422529 hours remaining, 230.917969 MB of memory in use. ENERGY: 5680 4005.0548 20668.2958 15022.0432 225.5233 -202722.0388 2816.0707 116.2918 0.0000 52208.2776 -107660.4815 300.0417 -159868.7592 -107296.3179 300.0203 -11.5923 19.7269 767371.5333 -39.7404 -39.5082 PRESSURE: 5720 133.566 24.7518 100.284 85.2125 93.5614 190.277 -35.6203 233.664 147.336 GPRESSURE: 5720 171.573 -59.7969 127.072 53.9595 199.881 182.155 -37.425 46.9555 85.4739 PRESSAVG: 5720 135.552 -87.8971 99.8633 0.814773 -169.255 -25.0236 -32.4857 -29.6729 43.7822 GPRESSAVG: 5720 135.031 -93.9876 107.512 4.86538 -170.257 -23.1117 -42.8591 -20.8354 44.4998 TIMING: 5720 CPU: 18.0772, 0.00308277/step Wall: 18.0772, 0.00308277/step, 0.423265 hours remaining, 230.917969 MB of memory in use. ENERGY: 5720 3947.5971 20523.6235 15159.0651 246.0192 -202625.5710 2807.8713 124.0144 0.0000 52083.9124 -107733.4680 299.3270 -159817.3804 -107376.5339 300.4270 124.8212 152.3095 766791.5406 3.3599 3.0910 PRESSURE: 5760 -2.82866 -33.7299 -56.8387 -15.8467 -120.914 -234.374 -175.232 -144.5 -316.671 GPRESSURE: 5760 69.468 -119.248 14.283 60.9275 -81.4729 -261.425 -196.272 -107.893 -336.74 PRESSAVG: 5760 62.179 -105.108 -8.52288 -58.7251 -11.2695 60.0755 -126.955 129.946 -90.1577 GPRESSAVG: 5760 57.2588 -108.145 -21.7057 -63.1912 -13.5301 57.9036 -115.025 126.49 -82.7174 TIMING: 5760 CPU: 18.2007, 0.00308793/step Wall: 18.2007, 0.00308793/step, 0.423939 hours remaining, 230.917969 MB of memory in use. ENERGY: 5760 4064.3028 20482.3251 15057.1775 239.9943 -202500.9995 2626.5290 121.8686 0.0000 52092.7928 -107816.0094 299.3780 -159908.8022 -107455.0033 299.3456 -146.8047 -116.2482 766971.5752 -13.0827 -12.9962 PRESSURE: 5800 -246.38 73.2999 -18.9507 25.7659 -295.32 79.3557 -101.532 221.52 -9.83222 GPRESSURE: 5800 -216.845 123.593 -1.86241 20.3982 -318.795 24.6267 -113.758 318.323 61.295 PRESSAVG: 5800 28.5241 -28.8012 110.55 -45.5718 -9.89293 -102.483 1.65162 22.0195 -6.37766 GPRESSAVG: 5800 30.798 -17.8076 112.694 -53.2409 -9.47912 -100.459 -4.38461 22.7179 -10.3236 TIMING: 5800 CPU: 18.3237, 0.00307499/step Wall: 18.3237, 0.003075/step, 0.422129 hours remaining, 230.917969 MB of memory in use. ENERGY: 5800 4003.1140 20463.9304 15103.4916 249.7451 -203002.9102 2926.4695 121.4687 0.0000 52267.6550 -107867.0359 300.3829 -160134.6909 -107495.3535 300.0057 -183.8439 -158.1148 766799.5280 4.0845 3.6651 PRESSURE: 5840 -226.502 134.003 -11.3068 73.3088 30.9095 35.6584 -101.304 213.768 -102.397 GPRESSURE: 5840 -141.007 108.046 -119.739 43.4458 42.1592 14.8753 -60.0984 285.514 -107.23 PRESSAVG: 5840 46.2666 80.527 -42.5555 21.3773 107.072 -122.37 -116.499 45.6091 22.272 GPRESSAVG: 5840 45.7286 76.8523 -40.979 23.463 106.904 -119.648 -118.363 43.7184 21.8373 TIMING: 5840 CPU: 18.4464, 0.0030667/step Wall: 18.4464, 0.0030667/step, 0.420956 hours remaining, 230.917969 MB of memory in use. ENERGY: 5840 3993.3785 20559.3344 15163.9700 267.7858 -202790.3988 2733.6266 123.0682 0.0000 52101.4882 -107847.7472 299.4280 -159949.2355 -107486.3620 299.6823 -99.3298 -68.6925 766232.5731 58.5369 58.1566 PRESSURE: 5880 -295.633 -146.166 174.688 -175.076 107.758 -63.6297 152.769 89.2848 -72.4162 GPRESSURE: 5880 -292.983 -136.481 99.2514 -146.118 136.23 -31.1154 188.926 17.8003 -29.8666 PRESSAVG: 5880 -25.4178 -41.3226 84.9465 -86.9807 70.2083 -116.677 23.4668 67.43 -58.3915 GPRESSAVG: 5880 -26.8244 -37.3989 78.2747 -86.0606 73.6377 -118.749 31.2351 65.4507 -59.2487 TIMING: 5880 CPU: 18.5696, 0.00307988/step Wall: 18.5696, 0.00307988/step, 0.422731 hours remaining, 230.917969 MB of memory in use. ENERGY: 5880 3966.4387 20600.3942 15078.4785 239.9225 -202672.6030 2797.8542 112.0610 0.0000 52048.6088 -107828.8452 299.1241 -159877.4540 -107471.3083 299.8642 -86.7638 -62.2068 766022.3963 -4.5337 -4.1451 PRESSURE: 5920 157.609 157.477 -82.8497 178.937 474.947 -73.4103 -83.0747 -27.1049 205.365 GPRESSURE: 5920 197.85 79.2282 -93.3636 84.6756 510.768 -4.81855 -117.627 -92.9888 217.963 PRESSAVG: 5920 3.7568 28.4325 -44.5542 19.6679 31.521 -16.8571 -47.9221 77.7104 36.3423 GPRESSAVG: 5920 17.4374 17.8123 -41.5511 17.7694 20.0555 -18.3866 -49.6959 79.4838 33.5764 TIMING: 5920 CPU: 18.6927, 0.00307696/step Wall: 18.6927, 0.00307696/step, 0.422296 hours remaining, 230.917969 MB of memory in use. ENERGY: 5920 3969.4849 20640.4408 15032.0483 242.0278 -202879.6351 3022.9312 108.6389 0.0000 52045.2776 -107818.7855 299.1049 -159864.0631 -107461.6759 299.1374 279.3069 308.8602 766562.5670 23.8734 23.6898 PRESSURE: 5960 403.25 -170.795 123.595 -103.16 -43.9074 -123.165 85.1223 -151.759 245.727 GPRESSURE: 5960 314.309 -201.452 111.24 -39.1503 72.7109 -193.798 -83.2905 -130.838 315.379 PRESSAVG: 5960 7.76323 -72.3328 -31.6089 -24.5439 -103.349 32.2624 -47.5477 30.9723 30.9105 GPRESSAVG: 5960 -6.16456 -60.5878 -28.5523 -14.9293 -91.6203 26.3058 -48.2154 42.2816 33.5361 TIMING: 5960 CPU: 18.8155, 0.00306973/step Wall: 18.8155, 0.00306973/step, 0.42127 hours remaining, 230.917969 MB of memory in use. ENERGY: 5960 3924.0524 20485.3579 15071.9810 254.2676 -202771.2249 2988.8352 106.2801 0.0000 52190.6337 -107749.8169 299.9403 -159940.4506 -107385.3456 299.7987 201.6900 234.1331 766658.9765 -21.5583 -21.4163 WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000 142.835 123.946 -29.9806 212.54 85.6567 176.371 -118.739 87.8463 136.167 GPRESSURE: 6000 157.108 106.591 -94.2862 132.495 157.944 87.4733 -116.173 67.4205 132.488 PRESSAVG: 6000 0.600956 16.5987 -58.7859 97.7109 -89.6406 -10.0231 -136.15 -55.7928 76.5463 GPRESSAVG: 6000 6.90472 2.58596 -60.2949 96.717 -92.2184 0.313638 -137.844 -65.5801 72.2834 TIMING: 6000 CPU: 18.9467, 0.00328095/step Wall: 18.9467, 0.00328095/step, 0.450219 hours remaining, 230.917969 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: 6000 3911.3107 20449.1194 15072.9640 234.3480 -202539.0805 2743.0704 101.2371 0.0000 52219.4773 -107807.5536 300.1061 -160027.0309 -107444.9541 299.7421 121.5530 149.1796 767185.3671 -4.1644 -4.3434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 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 0.048 seconds, 230.918 MB of memory in use PRESSURE: 6040 -41.5535 -47.3158 -60.3982 -13.6946 -55.8728 -56.8853 -92.7165 -172.547 27.4631 GPRESSURE: 6040 -20.1322 -38.9984 31.8521 -46.2805 -46.694 -155.952 -87.7798 -132.023 85.3771 PRESSAVG: 6040 76.9336 -27.074 -129.084 36.302 -54.8316 62.072 -192.433 -49.5871 -44.7998 GPRESSAVG: 6040 78.4535 -26.0314 -127.692 30.3338 -54.8811 57.2612 -190.899 -58.7941 -44.9578 TIMING: 6040 CPU: 19.1201, 0.00433487/step Wall: 19.1201, 0.00433487/step, 0.594792 hours remaining, 230.917969 MB of memory in use. ENERGY: 6040 4080.0212 20448.2178 15057.1771 247.9979 -202743.5932 2987.2821 113.7648 0.0000 51984.7282 -107824.4041 298.7569 -159809.1323 -107469.1931 299.6332 -23.3211 6.1836 768021.7557 -7.5659 -7.1285 PRESSURE: 6080 -34.9508 10.0848 17.5169 29.2415 140.518 -235.491 38.684 -312.276 264.111 GPRESSURE: 6080 2.51559 -65.9453 -47.1645 65.6968 134.392 -172.833 8.3208 -273.972 304.891 PRESSAVG: 6080 -6.28337 103.849 -61.9758 127.17 -0.505887 15.7881 -59.5556 -83.9288 98.827 GPRESSAVG: 6080 -11.1552 114.997 -64.8758 126.664 -2.02941 14.954 -74.594 -85.1905 103.746 TIMING: 6080 CPU: 19.243, 0.00307389/step Wall: 19.243, 0.00307389/step, 0.421738 hours remaining, 230.917969 MB of memory in use. ENERGY: 6080 3977.0673 20432.0539 15120.4425 229.4602 -202518.6420 2873.4317 104.9315 0.0000 52034.3761 -107746.8788 299.0423 -159781.2549 -107377.3786 298.7806 123.2262 147.2664 768062.4460 30.6792 30.1872 PRESSURE: 6120 -394.58 4.95524 171.667 -33.041 121.852 353.351 245.736 271.221 -166.736 GPRESSURE: 6120 -356.368 -31.0779 209.281 111.447 198.235 325.83 133.271 251.145 -183.954 PRESSAVG: 6120 -35.2291 46.0547 -120.702 40.404 94.3399 12.6832 -76.3953 -62.454 -28.6185 GPRESSAVG: 6120 -35.7812 33.5052 -107.168 44.3785 94.0629 16.0619 -69.0396 -48.0573 -26.7698 TIMING: 6120 CPU: 19.3676, 0.00311271/step Wall: 19.3676, 0.00311271/step, 0.427029 hours remaining, 230.917969 MB of memory in use. ENERGY: 6120 3942.6046 20556.2537 15060.1775 259.1462 -202428.7812 2633.1422 110.8790 0.0000 52154.7545 -107711.8235 299.7341 -159866.5780 -107346.9775 299.3988 -146.4882 -114.0289 768401.9767 10.1641 10.5040 PRESSURE: 6160 185.334 91.7733 -164.134 53.845 113.609 -10.329 -110.117 -68.2989 -43.7345 GPRESSURE: 6160 191.148 81.2946 -132.19 -18.0981 135.174 -26.0627 -73.0143 -27.88 8.40361 PRESSAVG: 6160 -14.1255 79.6155 -47.6066 39.986 148.236 60.5948 12.2937 -17.4139 -53.8303 GPRESSAVG: 6160 -11.762 84.4414 -61.5059 48.8923 149.62 59.3899 16.6061 -13.1812 -57.335 TIMING: 6160 CPU: 19.4921, 0.00311442/step Wall: 19.4921, 0.00311442/step, 0.427229 hours remaining, 230.917969 MB of memory in use. ENERGY: 6160 4000.0669 20545.2233 15087.4418 246.8716 -202658.5916 3085.6337 105.8194 0.0000 51919.6631 -107667.8719 298.3830 -159587.5350 -107309.0237 300.1589 85.0695 111.5750 767593.5230 26.7600 26.8408 PRESSURE: 6200 -751.49 16.1729 284.009 22.4762 -318.465 -11.8261 308.354 -23.5375 -83.9505 GPRESSURE: 6200 -696.996 -2.16987 206.643 114.966 -268.208 -1.79118 403.235 -37.1089 -100.817 PRESSAVG: 6200 -92.2155 -0.730912 -42.6405 -25.6556 -50.7552 -3.28306 5.4049 -31.5318 73.063 GPRESSAVG: 6200 -87.3929 -6.81102 -45.1009 -33.1029 -52.5571 0.245556 6.62645 -45.7366 68.3766 TIMING: 6200 CPU: 19.6163, 0.00310323/step Wall: 19.6163, 0.00310323/step, 0.42566 hours remaining, 230.917969 MB of memory in use. ENERGY: 6200 3988.4841 20423.4949 15138.2668 255.2401 -201956.2743 2444.6878 98.2190 0.0000 51938.2434 -107669.6383 298.4898 -159607.8817 -107302.0844 298.4246 -384.6351 -355.3404 768207.6448 -23.3026 -23.8578 PRESSURE: 6240 -120.4 -90.5892 81.4961 -39.8254 89.5632 -113.338 50.803 -11.7535 -245.001 GPRESSURE: 6240 -144.6 -129.562 96.1765 -74.741 96.0303 -119.117 101.205 -32.2368 -143.591 PRESSAVG: 6240 -3.95532 -26.5907 46.8146 10.2314 5.60395 -16.7071 42.5929 27.2441 27.1161 GPRESSAVG: 6240 -14.875 -17.4463 50.1594 16.0623 3.54724 -21.5055 44.8962 33.6721 40.3974 TIMING: 6240 CPU: 19.7397, 0.00308712/step Wall: 19.7397, 0.00308712/step, 0.423416 hours remaining, 230.917969 MB of memory in use. ENERGY: 6240 4051.5914 20448.7782 15156.0142 257.8484 -202555.1342 2740.7450 111.0818 0.0000 51978.8444 -107810.2309 298.7231 -159789.0753 -107443.3424 298.9532 -91.9460 -64.0536 767943.0376 9.5882 9.6899 PRESSURE: 6280 112.79 -216.834 58.6575 -120.04 154.66 -322.894 -17.8178 -227.751 -71.19 GPRESSURE: 6280 174.498 -288.043 135.028 -132.566 234.159 -360.761 -54.0533 -160.573 -130.536 PRESSAVG: 6280 19.826 -56.6471 70.0234 20.3115 -50.5874 -72.1166 18.2481 31.7103 -68.261 GPRESSAVG: 6280 22.4266 -54.8527 63.9998 4.51209 -46.6429 -64.9911 12.9959 20.7821 -73.7482 TIMING: 6280 CPU: 19.8641, 0.00310986/step Wall: 19.8641, 0.00310986/step, 0.426501 hours remaining, 230.917969 MB of memory in use. ENERGY: 6280 3993.7300 20510.9439 15172.7321 242.9824 -203228.6126 3288.7490 110.9945 0.0000 52078.7444 -107829.7363 299.2973 -159908.4807 -107472.6824 299.6544 65.4199 92.7071 766919.7317 -33.0074 -32.6548 PRESSURE: 6320 -9.71139 -22.5579 176.121 54.273 -83.1776 -302.372 62.9186 -225.663 57.1786 GPRESSURE: 6320 -11.0064 5.17842 163.337 -63.8502 -18.4164 -362.314 -62.2402 -232.171 71.0924 PRESSAVG: 6320 29.8142 -131.943 -3.2126 -30.4671 -60.3525 -158.554 -97.2686 -66.4655 12.757 GPRESSAVG: 6320 32.9527 -128.998 7.83007 -31.5277 -55.5842 -163.838 -97.9305 -62.6243 5.75236 TIMING: 6320 CPU: 19.9882, 0.00310181/step Wall: 19.9882, 0.00310181/step, 0.425361 hours remaining, 230.917969 MB of memory in use. ENERGY: 6320 3916.6544 20513.1150 15148.3925 249.9532 -202693.3222 3029.1984 113.0051 0.0000 52008.9044 -107714.0993 298.8959 -159723.0036 -107364.2143 300.2276 -11.9035 13.8899 767653.0526 -5.9271 -5.6264 PRESSURE: 6360 217.545 -16.6281 60.9765 1.13352 -125.583 -89.6748 -79.76 -42.3002 218.267 GPRESSURE: 6360 293.87 4.53281 -7.53023 133.528 -72.9831 -34.2768 85.0261 -50.552 167.419 PRESSAVG: 6360 -8.06633 -103.205 76.5141 -62.7191 74.5842 -65.392 -58.3653 -15.7882 60.3921 GPRESSAVG: 6360 -9.54906 -117.322 74.7558 -55.0927 72.2743 -64.6073 -56.9449 -11.6406 62.2229 TIMING: 6360 CPU: 20.1119, 0.00309097/step Wall: 20.1119, 0.00309097/step, 0.42384 hours remaining, 230.917969 MB of memory in use. ENERGY: 6360 3972.3159 20574.8108 15124.2021 253.0280 -202612.9579 2965.7201 102.6451 0.0000 51864.5675 -107755.6682 298.0664 -159620.2357 -107394.2853 299.4169 103.4097 129.4354 768119.3412 42.3033 41.6494 PRESSURE: 6400 -276.892 46.3018 392.126 30.6531 21.1792 45.0622 221.79 98.5823 -264.999 GPRESSURE: 6400 -319.396 59.2456 438.476 71.1001 52.4282 52.1259 191.284 36.7928 -163.379 PRESSAVG: 6400 -68.0275 -49.3726 176.928 -50.6049 51.3088 -39.761 20.9759 20.3528 -62.1743 GPRESSAVG: 6400 -67.9063 -33.8909 174.505 -47.3239 45.3136 -42.4146 31.0646 28.6447 -55.4705 TIMING: 6400 CPU: 20.2349, 0.00307625/step Wall: 20.2349, 0.00307625/step, 0.421789 hours remaining, 230.917969 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: 6400 3923.2567 20448.2725 15175.8917 244.3991 -202503.9626 2708.7430 111.1004 0.0000 52017.7742 -107874.5251 298.9469 -159892.2992 -107512.7630 298.9187 -173.5706 -143.4490 769243.1347 -26.2977 -26.0210 PRESSURE: 6440 80.8019 181.149 65.7759 180.498 -375.439 -46.4103 -79.574 -0.562561 -134.563 GPRESSURE: 6440 89.527 121.332 71.9592 165.501 -282.835 -57.4939 -107.036 28.8597 -164.584 PRESSAVG: 6440 59.6951 57.19 116.262 40.7926 -56.0967 3.13936 -52.9806 52.1132 21.0818 GPRESSAVG: 6440 62.4746 47.8275 112.542 38.7958 -56.564 5.14939 -63.6453 36.9801 17.7893 TIMING: 6440 CPU: 20.3579, 0.00307544/step Wall: 20.3579, 0.00307544/step, 0.421642 hours remaining, 230.917969 MB of memory in use. ENERGY: 6440 3950.1936 20509.5269 15120.9427 232.7865 -202720.1197 2945.4557 109.1160 0.0000 52081.2424 -107770.8558 299.3116 -159852.0983 -107419.9943 299.0002 -143.0667 -119.2973 769116.2528 8.2267 7.8999 PRESSURE: 6480 -190.919 -156.904 100.187 -131.236 -79.7932 -22.0643 -21.3408 33.2076 -397.198 GPRESSURE: 6480 -144.981 -174.656 12.2098 -55.1174 -17.9678 -43.6237 51.6892 69.3619 -407.649 PRESSAVG: 6480 -70.1091 -64.36 -13.8668 -44.3742 -19.5832 -0.603141 -140.419 41.4949 -29.4079 GPRESSAVG: 6480 -69.2393 -69.0169 -2.37927 -45.2518 -15.3849 0.607347 -132.778 47.1647 -33.7742 TIMING: 6480 CPU: 20.4818, 0.00309732/step Wall: 20.4818, 0.00309732/step, 0.424608 hours remaining, 230.917969 MB of memory in use. ENERGY: 6480 3989.8705 20422.5187 15141.3450 268.8994 -202643.7184 2807.6175 107.7252 0.0000 52215.8900 -107689.8520 300.0854 -159905.7420 -107321.1160 298.8597 -222.6366 -190.1991 769194.2178 -39.7001 -39.4661 PRESSURE: 6520 -68.8717 176.037 -120.295 196.947 88.2246 92.6466 -180.386 98.5031 -378.859 GPRESSURE: 6520 -79.1796 59.113 -220.672 158.3 76.2806 190.531 -154.331 105.123 -274.238 PRESSAVG: 6520 60.8797 -113.433 -47.8469 -91.7893 2.03736 -73.0364 -133.51 -33.5348 -2.31969 GPRESSAVG: 6520 58.8746 -111.799 -58.9455 -96.0327 0.81378 -68.6629 -137.579 -33.5504 1.33665 TIMING: 6520 CPU: 20.6063, 0.0031112/step Wall: 20.6063, 0.00311121/step, 0.426477 hours remaining, 230.917969 MB of memory in use. ENERGY: 6520 3984.0636 20437.0071 15079.9727 259.1962 -202371.7460 2739.9716 108.7886 0.0000 52040.0657 -107722.6804 299.0750 -159762.7462 -107361.2094 299.4407 -119.8353 -92.3789 769817.0951 20.1991 20.3417 PRESSURE: 6560 -229.831 -299.998 235.618 -312.032 73.5799 119.473 254.312 141.329 144.227 GPRESSURE: 6560 -147.005 -321.034 297.792 -193.761 125.123 41.5225 50.5547 159.41 102.753 PRESSAVG: 6560 9.64831 -14.7303 -47.1207 -8.23985 45.9151 -66.1144 -75.061 -43.0533 -11.8718 GPRESSAVG: 6560 15.0313 -13.5512 -47.1156 3.58066 45.5122 -64.0226 -71.3036 -43.4775 -17.19 TIMING: 6560 CPU: 20.7308, 0.00311388/step Wall: 20.7308, 0.00311388/step, 0.42681 hours remaining, 230.917969 MB of memory in use. ENERGY: 6560 3918.4654 20333.2210 15051.4663 263.5798 -202254.5049 2751.9801 104.7626 0.0000 51946.1948 -107884.8350 298.5355 -159831.0297 -107528.2559 299.3885 -4.0082 26.9569 769621.3585 14.5639 14.4511 PRESSURE: 6600 -342.328 327.175 -190.698 316.474 -497.499 -33.3122 -158.884 41.72 -179.001 GPRESSURE: 6600 -363.665 334.108 -148.5 296.373 -463.647 -180.722 -197.846 49.5331 -97.1711 PRESSAVG: 6600 -151.527 -19.3415 52.6626 -30.8306 147.901 -94.231 87.729 -47.5768 31.6183 GPRESSAVG: 6600 -157.553 -15.5619 57.7042 -36.067 146.387 -107.23 76.3567 -48.9412 38.8668 TIMING: 6600 CPU: 20.8545, 0.00309198/step Wall: 20.8545, 0.00309198/step, 0.423773 hours remaining, 230.917969 MB of memory in use. ENERGY: 6600 3995.6073 20486.1748 15082.4734 258.5679 -202053.7063 2459.5865 115.6594 0.0000 51794.0986 -107861.5384 297.6614 -159655.6370 -107507.7787 298.3354 -339.6090 -308.1611 770009.0019 9.3308 9.2336 PRESSURE: 6640 -343.277 -96.7704 214.236 -117.194 -26.9678 -200.564 230.036 -75.6833 -140.219 GPRESSURE: 6640 -364.584 -104.192 219.239 -32.6393 40.3875 -180.742 285.604 -71.9018 -107.56 PRESSAVG: 6640 -185.964 12.9616 39.7407 -5.49702 48.3275 -75.1503 65.9277 28.4077 -32.8668 GPRESSAVG: 6640 -187.231 10.1191 33.9273 -6.95996 50.9013 -68.7349 81.603 30.2074 -35.8233 TIMING: 6640 CPU: 20.9777, 0.00308055/step Wall: 20.9777, 0.00308055/step, 0.422172 hours remaining, 230.917969 MB of memory in use. ENERGY: 6640 3949.2476 20417.9637 15159.8943 232.7580 -202575.6646 2768.9659 118.5556 0.0000 52084.2117 -107844.0677 299.3287 -159928.2794 -107492.5351 298.0055 -170.1544 -143.9190 769945.0252 -56.8343 -57.3843 PRESSURE: 6680 -55.0416 99.2187 49.7697 71.5146 -377.075 17.9481 11.4001 75.0101 -148.767 GPRESSURE: 6680 -59.9888 129.915 51.9396 34.1783 -340.351 89.0858 72.8365 110.425 -79.0271 PRESSAVG: 6680 -26.2064 83.9886 79.2598 58.8657 -9.0694 -18.6233 66.6794 67.5876 -17.4476 GPRESSAVG: 6680 -26.6498 87.2186 81.3025 53.3849 -9.77727 -17.971 59.9913 67.8723 -16.5746 TIMING: 6680 CPU: 21.1024, 0.00311679/step Wall: 21.1024, 0.00311679/step, 0.427104 hours remaining, 230.917969 MB of memory in use. ENERGY: 6680 3926.2077 20452.4479 15045.5241 266.4491 -202624.6806 2773.3407 108.4372 0.0000 52152.3296 -107899.9444 299.7202 -160052.2740 -107532.6011 298.5062 -193.6280 -159.7890 769225.1679 -17.5745 -17.6672 PRESSURE: 6720 29.2718 92.8348 75.4956 116.941 37.8586 -97.7457 66.0168 -114.529 32.1609 GPRESSURE: 6720 128.7 101.775 62.8621 94.2062 80.8363 -52.8211 -59.9639 -110.49 -22.3558 PRESSAVG: 6720 37.1576 31.2236 10.5757 25.9768 -67.2573 -3.17617 -21.4047 30.6013 -16.4333 GPRESSAVG: 6720 38.8925 29.7807 7.74628 32.7948 -66.8397 -1.38744 -13.4045 30.4524 -19.4001 TIMING: 6720 CPU: 21.2256, 0.00308147/step Wall: 21.2256, 0.00308146/step, 0.422228 hours remaining, 230.917969 MB of memory in use. ENERGY: 6720 3991.3930 20487.8367 15105.8644 246.9693 -202610.2034 2830.3423 108.9994 0.0000 51859.3948 -107979.4035 298.0367 -159838.7983 -107623.9576 298.6383 33.0971 62.3935 767962.3567 -15.5110 -15.7824 PRESSURE: 6760 413.619 55.07 52.0127 72.4135 204.096 193.853 98.0743 148.794 511.831 GPRESSURE: 6760 390.087 77.1743 32.0411 -5.17173 278.114 250.709 157.675 82.8285 544.957 PRESSAVG: 6760 -15.7793 -82.2279 28.9033 -52.2993 -107.148 61.0967 54.7447 9.15835 20.3943 GPRESSAVG: 6760 -16.6245 -90.2776 40.0163 -59.4167 -111.835 62.1453 32.1497 5.63328 26.6761 TIMING: 6760 CPU: 21.3502, 0.00311459/step Wall: 21.3502, 0.0031146/step, 0.426734 hours remaining, 230.917969 MB of memory in use. ENERGY: 6760 3962.2951 20277.3483 15129.0744 249.8502 -202802.2959 3197.4797 117.9072 0.0000 51974.8869 -107893.4542 298.7004 -159868.3412 -107527.4870 298.5014 376.5154 404.3861 766562.4848 -34.1778 -33.9279 PRESSURE: 6800 217.21 -214.497 -3.23679 -254.909 225.157 70.4883 47.9529 -6.65054 465.353 GPRESSURE: 6800 283.613 -192.205 -38.1186 -296.252 234.361 95.8814 103.784 92.7632 475.778 PRESSAVG: 6800 36.2179 -44.5113 -8.75393 -58.9416 -32.8127 133.323 41.0177 81.8739 -5.20568 GPRESSAVG: 6800 35.2733 -27.5054 -13.8373 -58.1684 -22.3483 127.497 54.1167 88.7651 -14.0233 TIMING: 6800 CPU: 21.4741, 0.00309587/step Wall: 21.4741, 0.00309587/step, 0.424134 hours remaining, 230.917969 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: 6800 3997.3893 20409.0707 15092.6028 249.0119 -202666.8280 2849.1293 125.1146 0.0000 52146.6393 -107797.8700 299.6875 -159944.5094 -107441.7889 299.3484 302.5734 331.2503 767219.8606 -0.6001 -0.3661 PRESSURE: 6840 -252.23 -122.317 -184.134 -114.671 -197.182 382.268 -122.539 267.429 -451.238 GPRESSURE: 6840 -235.085 -58.0908 -147.744 -207.878 -205.917 351.363 -75.3255 198.359 -360.213 PRESSAVG: 6840 50.094 -84.0638 -16.1852 -98.9006 8.49535 144.986 36.8819 50.4295 -48.1855 GPRESSAVG: 6840 52.2182 -103.112 -16.8955 -90.9229 0.00702663 146.484 30.0333 41.8994 -42.8218 TIMING: 6840 CPU: 21.5973, 0.00308064/step Wall: 21.5973, 0.00308064/step, 0.422013 hours remaining, 230.917969 MB of memory in use. ENERGY: 6840 3978.4813 20476.0706 15060.8273 239.5186 -202489.1991 2669.6376 119.2424 0.0000 52101.0947 -107844.3266 299.4257 -159945.4212 -107482.8256 298.9687 -300.2168 -267.0717 767395.9418 3.4680 3.1345 PRESSURE: 6880 -248.467 -116.513 256.331 -105.966 -397.447 174.273 331.451 11.8952 -368.948 GPRESSURE: 6880 -170.62 -162.168 222.963 -24.7893 -385.72 151.066 244.589 39.5941 -392.114 PRESSAVG: 6880 76.2689 -100.825 -40.192 -92.5277 -56.3953 183.804 24.3177 44.996 29.2395 GPRESSAVG: 6880 76.7086 -92.5901 -39.3061 -105.045 -50.6734 182.738 36.0361 51.6799 23.8642 TIMING: 6880 CPU: 21.7208, 0.00308759/step Wall: 21.7208, 0.00308758/step, 0.42293 hours remaining, 230.917969 MB of memory in use. ENERGY: 6880 3971.8313 20391.9055 15118.1266 235.7916 -202566.1648 2768.8777 119.3563 0.0000 52127.7894 -107832.4864 299.5791 -159960.2758 -107463.7131 298.9330 -338.2871 -316.1517 766602.5078 16.3710 16.6332 PRESSURE: 6920 168.284 -125.864 27.7714 -99.2777 -184.318 62.8776 80.5741 -115.462 9.69066 GPRESSURE: 6920 219.859 -115.834 12.0183 -65.55 -189.208 150.597 203.524 -81.6659 31.6007 PRESSAVG: 6920 91.153 44.5394 9.24385 68.3089 -42.4276 74.832 80.6151 -104.762 6.9116 GPRESSAVG: 6920 88.6667 50.4402 15.7909 78.3252 -46.5807 74.9353 71.3442 -99.9152 12.9836 TIMING: 6920 CPU: 21.8443, 0.00308791/step Wall: 21.8443, 0.00308791/step, 0.422941 hours remaining, 230.917969 MB of memory in use. ENERGY: 6920 4006.8337 20451.0739 15036.9803 276.4264 -202997.6462 3264.0751 112.8619 0.0000 52140.0560 -107709.3389 299.6496 -159849.3949 -107348.9251 299.3232 -2.1144 20.7507 766681.2044 18.5457 18.3566 PRESSURE: 6960 32.0079 -72.5999 40.9335 -17.4551 79.4305 156.986 53.6992 79.1376 -111.998 GPRESSURE: 6960 113.447 -104.5 56.2296 -53.617 103.397 76.4544 126.271 38.2358 -138.466 PRESSAVG: 6960 63.3533 -39.0887 -41.4167 2.59264 -147.909 200.078 -9.09624 70.6522 -5.13259 GPRESSAVG: 6960 66.9852 -51.3498 -55.1084 -7.40055 -147.592 201.885 -1.56607 59.4556 -8.75748 TIMING: 6960 CPU: 21.9685, 0.00310479/step Wall: 21.9685, 0.00310479/step, 0.425218 hours remaining, 230.917969 MB of memory in use. ENERGY: 6960 3998.7329 20520.8450 15112.5301 250.9923 -202348.5891 2601.8368 121.7244 0.0000 52043.5258 -107698.4018 299.0949 -159741.9277 -107334.0375 298.6881 -0.1865 26.1259 767715.6128 -29.8961 -29.7880 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 0.050 seconds, 230.918 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7000 -273.526 31.1822 110.537 93.5288 58.1185 129.995 108.327 198.238 -157.127 GPRESSURE: 7000 -271.269 127.826 149.837 68.0016 95.5692 106.014 106.227 55.5156 -128.933 PRESSAVG: 7000 50.4551 -14.7331 -1.23786 40.4815 -76.9749 56.1196 5.424 54.7177 -55.2103 GPRESSAVG: 7000 49.6224 -0.28756 3.64953 44.4885 -77.4126 53.5646 1.11193 68.7853 -53.146 TIMING: 7000 CPU: 22.1501, 0.00453875/step Wall: 22.1501, 0.00453875/step, 0.621557 hours remaining, 231.042969 MB of memory in use. ENERGY: 7000 3975.1837 20506.0507 15097.6190 246.5427 -202683.7001 2818.1420 122.7882 0.0000 52136.1585 -107781.2153 299.6272 -159917.3738 -107417.6853 298.9253 -124.1783 -101.5442 766844.5934 -27.2433 -26.9787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 PRESSURE: 7040 -1.82076 37.6159 180.785 85.2139 106.938 -288.431 147.251 -139.56 74.0551 GPRESSURE: 7040 53.6931 -86.3228 211.514 -6.1524 128.033 -215.231 101.831 -67.3005 96.0339 PRESSAVG: 7040 -72.3373 22.3115 24.8521 85.3805 -2.50288 -86.0648 5.91793 15.9927 -26.1551 GPRESSAVG: 7040 -71.5009 16.2025 28.6372 79.988 1.22645 -81.1206 7.84458 10.7274 -31.5748 TIMING: 7040 CPU: 22.2767, 0.00316575/step Wall: 22.2767, 0.00316574/step, 0.433496 hours remaining, 231.042969 MB of memory in use. ENERGY: 7040 3935.1176 20488.1155 15135.4981 241.7820 -202581.1556 2837.7831 112.8490 0.0000 51991.5342 -107838.4761 298.7961 -159830.0103 -107483.7033 299.3056 59.7242 92.5865 766755.3640 -33.6651 -33.9498 PRESSURE: 7080 -155.807 -22.049 137.219 -35.9938 11.1958 -1.82983 116.605 148.69 186.24 GPRESSURE: 7080 -73.5501 91.4619 78.9872 52.3291 -11.86 26.8413 133.765 112.029 193.84 PRESSAVG: 7080 11.8375 12.466 148.219 23.8989 11.2815 -127.569 117.885 29.8655 58.2446 GPRESSAVG: 7080 9.2016 16.717 144.713 35.0011 7.62733 -132.737 118.071 25.7925 64.4227 TIMING: 7080 CPU: 22.4012, 0.00311404/step Wall: 22.4012, 0.00311404/step, 0.426381 hours remaining, 231.042969 MB of memory in use. ENERGY: 7080 3956.3913 20417.2637 15076.1725 241.3989 -202514.1256 2803.8742 113.8031 0.0000 52019.3445 -107885.8773 298.9559 -159905.2218 -107531.1251 299.3169 13.8763 36.1434 767293.4462 27.1212 27.0839 PRESSURE: 7120 -166.8 44.9175 216.678 -6.37487 239.253 -56.4321 158.205 91.9462 -43.7673 GPRESSURE: 7120 -94.2788 5.23501 93.2961 94.5007 265.588 -112.18 119.364 -30.0791 -63.0235 PRESSAVG: 7120 26.4066 29.5982 -29.6475 -8.19072 -2.31136 -88.9973 -70.6348 64.7193 24.7607 GPRESSAVG: 7120 31.521 25.7807 -26.2984 -1.81941 -1.10261 -83.3223 -70.3857 61.0205 20.0217 TIMING: 7120 CPU: 22.5256, 0.00310865/step Wall: 22.5256, 0.00310865/step, 0.425609 hours remaining, 231.042969 MB of memory in use. ENERGY: 7120 4026.5637 20452.1359 15089.0424 244.2363 -202788.6190 3121.1470 122.4398 0.0000 51889.0279 -107844.0260 298.2070 -159733.0539 -107486.1674 298.3319 9.5620 36.0953 766698.8513 16.2853 16.8134 PRESSURE: 7160 149.424 81.5971 -125.924 23.9449 -254.155 78.2843 -181.029 112.233 400.54 GPRESSURE: 7160 151.232 88.6662 -18.2685 -32.1394 -126.578 170.928 -165.277 188.111 342.121 PRESSAVG: 7160 -29.494 77.3659 20.7087 23.7782 14.3579 -24.0965 -28.9685 72.3283 32.7709 GPRESSAVG: 7160 -39.4418 72.7033 16.5723 13.3583 23.4726 -30.9958 -28.6362 83.673 32.0797 TIMING: 7160 CPU: 22.6491, 0.0030882/step Wall: 22.6491, 0.0030882/step, 0.422774 hours remaining, 231.042969 MB of memory in use. ENERGY: 7160 3985.3025 20490.1731 15094.3971 264.0383 -202140.2124 2497.6638 111.0609 0.0000 51724.3243 -107973.2523 297.2604 -159697.5766 -107621.4866 298.4660 98.6028 122.2585 768972.9867 5.8783 5.3702 PRESSURE: 7200 155.721 1.51049 174.332 -2.61376 292.635 130.173 149.928 101.638 345.99 GPRESSURE: 7200 332.009 -1.17834 143.958 -98.4516 221.65 -15.7059 108.194 180.167 332.797 PRESSAVG: 7200 -37.269 -39.4262 33.5897 -68.8991 16.2104 0.232452 -12.6779 -1.00775 -69.3207 GPRESSAVG: 7200 -26.608 -34.007 36.2796 -75.3525 5.29114 -1.60019 -14.6931 -10.1706 -69.267 TIMING: 7200 CPU: 22.7722, 0.00307822/step Wall: 22.7722, 0.00307822/step, 0.421374 hours remaining, 231.042969 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: 7200 3926.6423 20491.3836 15106.0438 247.3819 -202823.2077 2940.1237 106.1386 0.0000 52046.0971 -107959.3966 299.1096 -160005.4937 -107605.9492 299.0802 264.7822 295.4855 766934.5669 -30.1264 -30.1946 PRESSURE: 7240 117.429 -145.097 -80.0538 -103.561 -75.1109 29.7831 -17.4785 12.0885 205.398 GPRESSURE: 7240 75.6284 -169.536 -72.1599 -5.4919 31.3973 152.821 106.169 -67.0611 215.438 PRESSAVG: 7240 -85.6348 42.0886 -48.6518 57.0254 -39.7925 138.262 -23.4617 107.948 -16.207 GPRESSAVG: 7240 -98.3362 40.0984 -48.0766 63.3777 -33.7923 139.328 -20.1094 109.172 -10.4074 TIMING: 7240 CPU: 22.8955, 0.00308106/step Wall: 22.8955, 0.00308106/step, 0.421729 hours remaining, 231.042969 MB of memory in use. ENERGY: 7240 3888.9764 20474.9366 15180.5593 258.1714 -202715.9988 2879.7889 108.2068 0.0000 51950.3546 -107975.0047 298.5594 -159925.3594 -107616.8461 299.0485 82.5719 107.4878 766808.5764 -47.2114 -47.5119 PRESSURE: 7280 -583.086 40.4554 176.525 120.583 -70.8663 120.393 254.198 99.5149 -260.643 GPRESSURE: 7280 -539.045 106.702 176.234 169.285 -40.4877 137.972 269.088 44.3379 -232.552 PRESSAVG: 7280 93.8971 -15.7923 -17.2686 52.3161 12.1262 145.227 55.317 133.546 4.09012 GPRESSAVG: 7280 103.191 -14.1019 -10.4017 51.8057 7.86609 145.121 60.1106 134.031 0.805693 TIMING: 7280 CPU: 23.0199, 0.00310902/step Wall: 23.0199, 0.00310901/step, 0.42552 hours remaining, 231.042969 MB of memory in use. ENERGY: 7280 3991.3987 20566.9869 15097.3683 243.9377 -202885.9606 2755.8705 113.3284 0.0000 52162.6209 -107954.4491 299.7793 -160117.0700 -107591.4529 299.4763 -304.8650 -270.6947 766684.3484 36.7044 37.2877 PRESSURE: 7320 162.289 -141.541 -216.624 -83.2297 -157.818 -16.6645 -92.0841 -21.4239 -481.63 GPRESSURE: 7320 186.306 -178.418 -62.0717 -104.03 -163.691 25.8612 -123.905 -35.6505 -428.759 PRESSAVG: 7320 107.527 24.9217 -162.333 85.8497 -44.7222 40.3906 -56.5428 35.2515 -91.1091 GPRESSAVG: 7320 98.5682 17.3852 -163.409 85.0866 -39.5618 45.3338 -63.7469 25.7363 -90.3989 TIMING: 7320 CPU: 23.1431, 0.00308133/step Wall: 23.1431, 0.00308133/step, 0.421697 hours remaining, 231.042969 MB of memory in use. ENERGY: 7320 3935.5382 20356.3095 15191.9965 263.3045 -202279.3965 2448.8056 121.7122 0.0000 51902.6260 -108059.1039 298.2851 -159961.7300 -107699.4445 298.7695 -159.0532 -135.3813 768415.8617 -9.4348 -10.4642 PRESSURE: 7360 193.864 0.955521 -10.1772 44.098 67.3113 257.073 114.671 211.235 74.8315 GPRESSURE: 7360 261.027 52.0593 6.72918 98.8285 38.6086 144.464 -27.1614 85.3068 141.682 PRESSAVG: 7360 40.6681 -9.36659 -75.2884 40.5514 -100.868 43.649 53.7332 20.725 32.4538 GPRESSAVG: 7360 45.0668 -4.59917 -77.4384 50.6909 -105.072 34.394 44.1155 37.4216 33.3023 TIMING: 7360 CPU: 23.2664, 0.00308321/step Wall: 23.2664, 0.00308321/step, 0.42192 hours remaining, 231.042969 MB of memory in use. ENERGY: 7360 3920.3095 20343.6126 15150.2722 248.1045 -202989.1655 3155.6739 122.2248 0.0000 52061.3921 -107987.5758 299.1975 -160048.9679 -107626.6125 298.6356 112.0023 147.1057 767303.2353 -9.2486 -8.9010 PRESSURE: 7400 440.286 -138.809 -165.787 -86.014 35.072 -252.786 -92.0632 -295.33 110.582 GPRESSURE: 7400 390.346 -260.475 -205.038 -1.3079 149.116 -258.839 -51.9465 -196.701 115.825 PRESSAVG: 7400 10.8795 -75.8773 -211.001 -22.3411 38.0726 41.527 -105.723 -6.93375 -37.1558 GPRESSAVG: 7400 18.8751 -83.2162 -223.211 -33.9643 35.1343 41.8013 -86.5079 -0.864929 -43.5865 TIMING: 7400 CPU: 23.3902, 0.00309462/step Wall: 23.3902, 0.00309462/step, 0.423447 hours remaining, 231.042969 MB of memory in use. ENERGY: 7400 3933.4381 20370.8603 15177.3135 271.2257 -203104.7150 3004.5348 118.0838 0.0000 52174.0505 -108055.2082 299.8450 -160229.2587 -107690.0491 298.8327 195.3134 218.4291 766165.1936 3.9321 3.4743 PRESSURE: 7440 183.164 -187.566 -19.1732 -153.893 51.8608 -49.4722 1.02806 -95.9624 239.903 GPRESSURE: 7440 213.652 -165.96 80.985 -151.433 23.5918 -43.6081 0.89899 -132.42 334.453 PRESSAVG: 7440 69.0007 -129.068 -118.548 -84.409 -49.1147 56.0285 -76.0186 14.716 -4.13402 GPRESSAVG: 7440 61.8906 -119.975 -110.342 -86.0741 -48.2767 62.1363 -80.933 1.65531 1.39156 TIMING: 7440 CPU: 23.5139, 0.00309232/step Wall: 23.5139, 0.00309232/step, 0.423097 hours remaining, 231.042969 MB of memory in use. ENERGY: 7440 3961.9421 20364.0406 15123.1270 248.2758 -202920.4664 2961.4138 114.5102 0.0000 51934.8400 -108212.3168 298.4702 -160147.1568 -107850.7762 298.9670 158.3091 190.5656 766634.1742 5.2507 5.0018 PRESSURE: 7480 411.305 -33.9568 92.9555 -34.6705 5.57673 50.9142 45.4481 38.3918 346.614 GPRESSURE: 7480 384.347 -98.1679 71.5522 -34.8585 100.103 141.274 -71.5372 62.4819 340.885 PRESSAVG: 7480 46.1919 -117.249 42.1505 -107.923 -115.69 -45.356 23.4345 -68.8231 0.671669 GPRESSAVG: 7480 53.6269 -125.468 42.3876 -101.403 -122.057 -36.5283 14.6795 -65.3641 -1.75256 TIMING: 7480 CPU: 23.6369, 0.00307592/step Wall: 23.6369, 0.00307592/step, 0.420819 hours remaining, 231.042969 MB of memory in use. ENERGY: 7480 3938.1123 20178.0434 15182.4672 225.3171 -202932.3053 3101.0160 106.1940 0.0000 51897.7362 -108303.4192 298.2570 -160201.1553 -107941.1256 298.0609 254.4986 275.1115 766532.7161 -22.9421 -23.3941 PRESSURE: 7520 -135.759 26.7385 20.7098 41.9162 294.555 149.305 -45.5941 152.792 -72.0408 GPRESSURE: 7520 -46.7308 30.8917 5.90658 57.0434 317.377 89.5486 44.7545 -20.2937 -88.4439 PRESSAVG: 7520 27.522 -169.534 62.325 -161.9 -37.4667 89.4722 1.98244 84.7887 44.5944 GPRESSAVG: 7520 21.9947 -155.216 56.8876 -154.94 -30.6368 78.4184 3.68154 84.7741 44.2213 TIMING: 7520 CPU: 23.7606, 0.00309205/step Wall: 23.7606, 0.00309205/step, 0.422992 hours remaining, 231.042969 MB of memory in use. ENERGY: 7520 3909.6990 20364.7983 15083.3841 239.9847 -202871.3091 2943.4839 110.3647 0.0000 51974.3120 -108245.2825 298.6971 -160219.5945 -107882.3166 298.0236 28.9184 60.7342 766437.6121 11.5499 11.8597 PRESSURE: 7560 -63.0678 -63.6126 63.6874 -50.113 119.09 -131.578 44.0098 -112.128 -96.2274 GPRESSURE: 7560 -13.6956 -149.294 64.3514 -150.356 155.212 3.84164 26.6946 -157.978 -93.8253 PRESSAVG: 7560 -152.555 -113.333 156.16 -95.7606 74.4502 -20.1417 102.879 -2.12465 -31.4803 GPRESSAVG: 7560 -152.206 -125.603 162.24 -104.792 73.0746 -10.2528 103.155 -13.1156 -29.2187 TIMING: 7560 CPU: 23.8844, 0.0030946/step Wall: 23.8844, 0.0030946/step, 0.423307 hours remaining, 231.042969 MB of memory in use. ENERGY: 7560 3942.4944 20340.8183 15084.7507 252.2609 -202876.8691 2877.8592 108.9491 0.0000 52097.3216 -108172.4149 299.4040 -160269.7365 -107821.1465 298.0959 -13.4016 15.8971 767447.0765 -36.5284 -36.1165 PRESSURE: 7600 -223.179 42.2888 370.668 44.3977 -230.498 305.548 425.377 308.316 -80.8815 GPRESSURE: 7600 -194.121 89.0703 331.045 -61.2772 -202.633 231.549 384.619 262.423 -61.7214 PRESSAVG: 7600 -17.797 -85.2239 13.6864 -72.9178 56.3133 42.0988 33.9693 48.2381 31.9985 GPRESSAVG: 7600 -19.3147 -79.8915 6.77931 -66.2148 60.2989 37.7133 26.97 49.9643 30.1593 TIMING: 7600 CPU: 24.0075, 0.00307684/step Wall: 24.0075, 0.00307684/step, 0.420843 hours remaining, 231.042969 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: 7600 3959.7400 20297.2636 15102.8696 240.6560 -202725.1647 2880.1473 107.1430 0.0000 51937.9054 -108199.4398 298.4879 -160137.3452 -107836.3863 298.3430 -178.1863 -152.8250 767889.3384 23.5049 23.7145 PRESSURE: 7640 -153.374 84.8343 -81.8397 107.4 -13.3158 -59.5448 -2.15907 -81.9885 226.335 GPRESSURE: 7640 -69.5372 14.9353 -27.1744 85.0849 14.5225 -166.259 74.4281 -41.8691 209.92 PRESSAVG: 7640 -82.771 -24.1754 34.4853 -11.3791 69.0513 167.899 107.229 164.173 -13.8287 GPRESSAVG: 7640 -77.1807 -26.9863 46.1691 -22.5611 64.2257 161.628 123.34 182.616 -13.5876 TIMING: 7640 CPU: 24.131, 0.00308678/step Wall: 24.131, 0.00308679/step, 0.422169 hours remaining, 231.042969 MB of memory in use. ENERGY: 7640 3910.7529 20359.3859 15120.2748 233.8259 -202685.0048 2868.1136 114.8719 0.0000 51982.0861 -108095.6937 298.7418 -160077.7798 -107730.8775 298.2748 19.8819 51.6352 768358.6980 -9.1828 -8.8475 PRESSURE: 7680 86.9143 49.6901 188.795 104.672 88.4847 80.8195 208.471 66.4065 210.376 GPRESSURE: 7680 75.7768 -17.464 138.864 138.575 95.2152 179.844 185.628 -76.3037 323.826 PRESSAVG: 7680 15.5012 20.5304 -4.35314 55.1227 27.3357 68.9209 44.5391 45.5987 6.80448 GPRESSAVG: 7680 15.6063 29.2334 -26.3568 52.7193 29.8257 72.4827 40.563 35.2294 5.09056 TIMING: 7680 CPU: 24.2554, 0.00311164/step Wall: 24.2554, 0.00311164/step, 0.425534 hours remaining, 231.042969 MB of memory in use. ENERGY: 7680 3837.5412 20398.0801 15095.2678 247.3881 -202882.2244 3016.2121 110.3399 0.0000 52005.8524 -108171.5428 298.8783 -160177.3952 -107803.5265 298.4810 128.5916 164.9392 767154.2861 16.5472 16.8408 PRESSURE: 7720 314.982 -122.686 55.0638 -21.515 277.025 -162.977 4.73335 -145.968 -197.048 GPRESSURE: 7720 299.537 -210.457 29.2756 29.5027 235.596 -141.728 29.7705 -223.494 -64.2697 PRESSAVG: 7720 28.8665 4.93967 14.5861 77.9181 -106.84 -74.8504 -3.74115 -73.8666 48.2577 GPRESSAVG: 7720 24.649 6.40274 29.6296 85.4366 -106.2 -69.9632 0.345611 -76.4831 51.972 TIMING: 7720 CPU: 24.3793, 0.00309695/step Wall: 24.3793, 0.00309695/step, 0.423491 hours remaining, 231.042969 MB of memory in use. ENERGY: 7720 3978.9342 20284.4996 15125.1701 237.1782 -202964.6668 3288.2993 108.2926 0.0000 51712.9591 -108229.3338 297.1951 -159942.2929 -107882.3450 297.9100 131.6528 156.9546 768334.3141 -9.9053 -9.8598 PRESSURE: 7760 -112.786 -151.652 364.104 -33.3033 -388.77 120.509 270.274 190.823 189.14 GPRESSURE: 7760 -78.0392 -194.59 380.658 -105.153 -267.185 74.0227 232.578 292.333 99.1196 PRESSAVG: 7760 0.291689 -239.06 86.1751 -124.653 23.4635 3.9736 13.1624 53.1316 7.73429 GPRESSAVG: 7760 5.08049 -251.985 81.8911 -119.954 21.1312 -4.87791 6.38883 57.612 5.02202 TIMING: 7760 CPU: 24.5022, 0.00307239/step Wall: 24.5022, 0.00307239/step, 0.420098 hours remaining, 231.042969 MB of memory in use. ENERGY: 7760 3968.6834 20412.9556 15155.9783 254.2898 -202848.1678 3069.9388 118.0690 0.0000 51698.1072 -108170.1458 297.1097 -159868.2529 -107813.7885 298.1782 -104.1388 -82.0348 768518.1127 10.4965 10.4112 PRESSURE: 7800 101.624 -172.026 -50.7201 -107.591 -7.0093 -177.826 -144.255 -87.9118 -281.311 GPRESSURE: 7800 132.699 -294.44 9.02631 -34.1604 45.5905 -160.319 -53.9885 -18.1404 -283.598 PRESSAVG: 7800 14.6851 -97.7463 89.7394 2.47234 -22.118 -113.327 -3.18094 -35.1978 -13.9168 GPRESSAVG: 7800 10.9006 -99.5437 93.2036 0.682912 -22.0142 -109.863 2.36907 -28.7774 -9.79161 TIMING: 7800 CPU: 24.6258, 0.00308938/step Wall: 24.6258, 0.00308938/step, 0.422387 hours remaining, 231.042969 MB of memory in use. ENERGY: 7800 3972.2001 20507.2660 15090.6667 271.1585 -202946.3377 3077.8812 111.2442 0.0000 51729.6317 -108186.2893 297.2909 -159915.9211 -107834.5335 298.5420 -62.2320 -35.1028 767944.6536 -7.1166 -6.9684 PRESSURE: 7840 271.991 -237.503 182.44 -209.261 93.3157 10.8879 72.335 138.912 340.075 GPRESSURE: 7840 305.626 -212.227 148.611 -174.596 156.692 16.8729 -50.3967 38.54 310.031 PRESSAVG: 7840 -63.8105 -210.723 181.863 -161.589 -18.8325 -137.731 69.5774 -17.0013 -29.1784 GPRESSAVG: 7840 -64.8943 -199.353 184.979 -166.467 -15.4827 -132.637 60.7563 -34.8141 -31.2651 TIMING: 7840 CPU: 24.749, 0.00308083/step Wall: 24.749, 0.00308083/step, 0.421184 hours remaining, 231.042969 MB of memory in use. ENERGY: 7840 3899.3643 20362.6401 15138.5896 234.0855 -202770.5262 3056.3302 111.1343 0.0000 51703.4083 -108264.9739 297.1402 -159968.3822 -107905.8899 297.5337 235.1271 257.4496 768169.5747 -37.2738 -37.2140 PRESSURE: 7880 -169.281 -132.802 304.664 -174.688 -158.594 -186.997 261.942 -135.363 636.738 GPRESSURE: 7880 -102.191 -199.964 320.294 -135.789 -200.907 -95.2932 311.856 -194.095 706.161 PRESSAVG: 7880 51.5986 -147.719 158.253 -156.162 35.9782 -106.732 73.2535 -12.476 -23.5039 GPRESSAVG: 7880 53.0199 -149.942 151.706 -153.937 35.4377 -110.697 88.2392 -4.36137 -23.1259 TIMING: 7880 CPU: 24.873, 0.00310003/step Wall: 24.873, 0.00310003/step, 0.423773 hours remaining, 231.042969 MB of memory in use. ENERGY: 7880 3837.8588 20508.2850 15164.2508 245.9685 -202825.6329 2962.3210 114.7126 0.0000 51802.8068 -108189.4295 297.7114 -159992.2363 -107823.6356 297.9569 102.9543 134.3544 767964.2295 21.3577 21.7773 PRESSURE: 7920 82.9225 104.433 29.8254 42.5632 0.908023 98.6081 18.5606 102.699 333.072 GPRESSURE: 7920 151.107 116.992 -0.0414556 118.832 62.3413 56.9479 69.4015 235.027 275.069 PRESSAVG: 7920 -48.509 -132.632 76.5152 -187.359 -55.4404 13.4325 63.9672 51.7732 63.4537 GPRESSAVG: 7920 -46.8018 -130.528 86.1374 -190.963 -56.5586 14.6919 49.024 50.4021 64.1624 TIMING: 7920 CPU: 24.9967, 0.00309304/step Wall: 24.9967, 0.00309304/step, 0.422784 hours remaining, 231.042969 MB of memory in use. ENERGY: 7920 3900.7005 20354.1104 15115.1446 256.6766 -203034.8254 3078.4699 110.8376 0.0000 51949.1360 -108269.7497 298.5524 -160218.8858 -107912.4351 297.8677 138.9674 162.8391 767895.3789 -13.4986 -13.0660 PRESSURE: 7960 57.4053 71.8197 6.8892 -1.47048 -41.0469 123.678 25.9301 -23.9167 -579.074 GPRESSURE: 7960 44.3828 55.1405 28.4875 -75.442 -72.7262 184.77 56.245 -135.704 -457.877 PRESSAVG: 7960 -41.1842 69.6706 -15.0351 -5.57296 68.2685 156.914 -17.2909 78.0226 -79.0144 GPRESSAVG: 7960 -40.9326 69.7825 -17.3762 -7.84947 65.2407 159.538 -15.5367 82.0695 -77.696 TIMING: 7960 CPU: 25.1196, 0.00307192/step Wall: 25.1196, 0.00307192/step, 0.419863 hours remaining, 231.042969 MB of memory in use. ENERGY: 7960 3893.0323 20305.8360 15183.1606 259.4048 -202813.1540 2854.5641 119.5171 0.0000 51911.5256 -108286.1135 298.3363 -160197.6391 -107923.7398 297.7379 -187.5719 -162.0735 767980.2520 -17.3101 -17.7960 PRESSURE: 8000 -194.67 -42.8129 -54.5967 -43.9553 -153.61 67.0579 -35.3993 -104.888 55.9688 GPRESSURE: 8000 -134.99 -123.377 -47.0709 -13.5893 -83.9312 11.0247 1.58446 -276.109 17.0326 PRESSAVG: 8000 12.7334 -63.8977 68.6533 -98.1092 -20.1698 67.8639 82.745 -112.546 15.7756 GPRESSAVG: 8000 15.1423 -67.0559 68.5029 -90.2146 -16.2785 65.4569 86.7351 -115.529 11.0121 TIMING: 8000 CPU: 25.2459, 0.00315752/step Wall: 25.2459, 0.00315752/step, 0.431527 hours remaining, 231.042969 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: 8000 3987.9942 20358.1242 15139.8429 263.4766 -203228.4886 3064.5612 122.8833 0.0000 52039.0753 -108252.5309 299.0693 -160291.6062 -107895.4081 298.1526 -97.4370 -67.2960 767054.1757 2.7797 3.2919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 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 0.037 seconds, 231.043 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8040 138.518 42.3892 -121.174 45.4729 63.7552 214.977 -78.5584 82.6021 -101.046 GPRESSURE: 8040 62.7972 104.086 -99.5084 19.1823 95.3134 274.136 -77.5294 159.669 3.63391 PRESSAVG: 8040 53.9684 -25.256 5.97822 -20.5693 10.0258 97.4174 43.5944 -48.9328 30.704 GPRESSAVG: 8040 44.1785 -25.3815 -0.443674 -22.1699 10.9159 101.435 47.7219 -47.9926 37.6678 TIMING: 8040 CPU: 25.4143, 0.0042103/step Wall: 25.4143, 0.0042103/step, 0.575361 hours remaining, 231.042969 MB of memory in use. ENERGY: 8040 3880.5262 20449.0193 15114.1771 256.1123 -202963.6769 2958.2724 117.9885 0.0000 51978.1322 -108209.4489 298.7190 -160187.5811 -107852.9250 298.1272 33.7426 53.9148 765859.6459 31.5660 30.9207 PRESSURE: 8080 44.9063 -168.351 20.8051 -169.04 -38.4703 -163.689 14.4018 -192.912 -17.3733 GPRESSURE: 8080 196.921 -141.428 66.3474 -156.639 -121.638 -202 60.3487 -227.773 4.0201 PRESSAVG: 8080 -12.1367 -89.1012 -60.7867 -98.0794 38.7868 71.6606 -34.2004 -17.0558 32.7483 GPRESSAVG: 8080 -5.19631 -91.5223 -54.0421 -93.458 31.0216 65.6366 -50.5083 -15.7347 33.2281 TIMING: 8080 CPU: 25.538, 0.00309221/step Wall: 25.538, 0.00309221/step, 0.422533 hours remaining, 231.042969 MB of memory in use. ENERGY: 8080 3986.7674 20387.2366 15042.0235 230.9135 -202487.9726 2614.5791 110.8222 0.0000 51993.2938 -108122.3363 298.8062 -160115.6302 -107768.9566 298.7786 -3.6458 26.4345 766875.3731 19.7995 19.6844 PRESSURE: 8120 -67.072 -96.9066 25.8884 -80.4635 237.334 -28.3962 -81.8395 5.96927 -127.601 GPRESSURE: 8120 -142.81 -163.281 56.7084 -77.9705 210.764 51.6406 -0.177784 194.864 31.9539 PRESSAVG: 8120 9.12945 -50.9781 113.136 -32.2979 136.253 38.0299 42.1049 46.9421 -84.2835 GPRESSAVG: 8120 0.860428 -48.5192 104.956 -37.1037 145.982 41.8969 57.3303 47.6837 -87.147 TIMING: 8120 CPU: 25.6615, 0.00308703/step Wall: 25.6615, 0.00308702/step, 0.421791 hours remaining, 231.042969 MB of memory in use. ENERGY: 8120 3967.7975 20504.0898 15096.7758 239.5167 -202688.7131 2723.1447 110.9193 0.0000 51813.7136 -108232.7556 297.7741 -160046.4693 -107872.8345 298.5128 14.2203 33.3025 766217.8560 20.3663 19.8986 PRESSURE: 8160 520.842 -228.186 142.453 -203.935 262.897 -257.274 15.553 -144.137 102.064 GPRESSURE: 8160 578.228 -220.869 124.879 -97.5327 244.103 -241.576 -9.20339 -85.3212 172.484 PRESSAVG: 8160 -96.3343 -94.012 98.1764 -77.825 20.5184 -34.7567 -20.6076 39.5308 59.0696 GPRESSAVG: 8160 -90.4808 -94.7597 100.56 -75.5636 20.0831 -28.2367 -28.8719 36.0014 55.8607 TIMING: 8160 CPU: 25.7846, 0.00307658/step Wall: 25.7846, 0.00307658/step, 0.420329 hours remaining, 231.042969 MB of memory in use. ENERGY: 8160 3925.2712 20405.3981 15135.8794 254.3908 -203085.9499 3055.7950 107.1482 0.0000 51988.9529 -108213.1144 298.7812 -160202.0673 -107842.2468 298.1608 295.2680 331.6051 765605.4775 -5.5821 -4.8457 PRESSURE: 8200 300.306 161.41 183.54 194.768 -33.1805 -38.1725 119.168 64.4131 346.97 GPRESSURE: 8200 224.239 174.643 148.133 160.429 123.827 -87.1005 38.783 -53.5957 331.089 PRESSAVG: 8200 92.3019 -27.4814 49.7275 3.64768 -11.214 -96.0884 -46.2811 15.6754 -10.1499 GPRESSAVG: 8200 87.9925 -36.3429 55.4896 3.56806 -10.5452 -99.9465 -52.333 21.423 -8.76208 TIMING: 8200 CPU: 25.9075, 0.00307331/step Wall: 25.9075, 0.00307331/step, 0.419849 hours remaining, 231.042969 MB of memory in use. ENERGY: 8200 3984.8288 20398.5374 15077.5977 251.5441 -203119.2657 3206.1152 120.8051 0.0000 51795.7904 -108284.0471 297.6711 -160079.8375 -107923.2448 297.8646 204.6986 226.3851 765735.8831 23.6460 22.8951 PRESSURE: 8240 -238.941 -124.226 -251.55 -94.1656 -196.563 205.423 -277.171 286.876 -74.3032 GPRESSURE: 8240 -128.844 -120.365 -251.027 -108.194 -274.398 157.826 -299.568 283.159 -32.4541 PRESSAVG: 8240 -29.4192 -86.764 78.5968 -52.9166 62.3344 17.3109 38.3156 115.696 16.5687 GPRESSAVG: 8240 -21.9659 -78.5548 80.8635 -54.7989 51.575 5.38383 57.7477 119.152 20.529 TIMING: 8240 CPU: 26.031, 0.00308712/step Wall: 26.031, 0.00308712/step, 0.421701 hours remaining, 231.042969 MB of memory in use. ENERGY: 8240 3974.1972 20494.3631 15089.2366 248.1124 -202779.8170 2763.1727 133.8142 0.0000 51683.1804 -108393.7405 297.0239 -160076.9209 -108040.4560 297.7198 -169.9357 -145.2318 766474.0031 16.4946 16.7127 PRESSURE: 8280 -68.27 -271.931 -109.417 -227.19 -358.084 96.9589 -125.737 169.761 -191.002 GPRESSURE: 8280 -115.165 -224.755 -188.637 -127.495 -269.294 133.016 -211.279 187.802 -161.857 PRESSAVG: 8280 2.31847 20.5554 -0.758696 54.9703 -25.0359 14.239 -17.3712 97.3315 4.27921 GPRESSAVG: 8280 3.11659 29.6683 -5.42355 47.9537 -18.3238 21.3339 -36.4236 93.9604 -3.37301 TIMING: 8280 CPU: 26.1546, 0.00309129/step Wall: 26.1546, 0.00309129/step, 0.422236 hours remaining, 231.042969 MB of memory in use. ENERGY: 8280 3950.7248 20468.6105 15051.5822 232.8586 -202921.1096 2817.5105 124.5029 0.0000 51845.7949 -108429.5252 297.9585 -160275.3201 -108067.0116 298.2935 -205.7855 -182.1055 766620.2633 -6.1461 -6.1934 LDB: ============= START OF LOAD BALANCING ============== 39.3507 LDB: ============== END OF LOAD BALANCING =============== 39.3509 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39.3524 PRESSURE: 8320 -516.247 102.398 -64.4455 160.808 -426.61 55.7427 -105.588 39.6276 -360.164 GPRESSURE: 8320 -327.606 -37.9324 -126.925 124.3 -546.058 76.5694 -60.9115 6.16004 -334.381 PRESSAVG: 8320 160.276 -109.076 -80.8101 -53.9506 -53.0374 15.4017 -111.535 44.8767 61.5456 GPRESSAVG: 8320 160.431 -124.436 -83.2089 -51.1024 -58.5217 13.7908 -101.81 40.3559 67.4277 TIMING: 8320 CPU: 26.2815, 0.00317099/step Wall: 26.2815, 0.003171/step, 0.433088 hours remaining, 231.429688 MB of memory in use. ENERGY: 8320 4062.6150 20395.9043 15045.6336 255.0065 -203006.9681 2697.4203 115.9213 0.0000 51911.2417 -108523.2254 298.3346 -160434.4671 -108163.1714 298.4377 -434.3400 -402.6817 767329.1974 56.2615 56.4456 PRESSURE: 8360 255.032 8.73406 -20.3832 78.2721 172.746 54.5009 -59.3085 25.6623 -180.48 GPRESSURE: 8360 257.341 53.2603 39.3714 61.2825 236.154 53.0517 -78.938 -60.0948 -176.79 PRESSAVG: 8360 15.4798 -149.033 84.3102 -86.4927 -80.5541 -3.32698 48.9595 -43.2485 -65.9083 GPRESSAVG: 8360 12.1998 -137.86 85.7615 -81.6659 -73.1048 -2.17261 39.4809 -54.4887 -70.7113 TIMING: 8360 CPU: 26.4057, 0.00310699/step Wall: 26.4057, 0.00310699/step, 0.424311 hours remaining, 231.632812 MB of memory in use. ENERGY: 8360 3959.1554 20444.5183 15067.3298 218.3465 -202828.0732 2796.3463 104.9384 0.0000 51659.0483 -108578.3903 296.8853 -160237.4385 -108205.6862 297.7502 82.4325 105.5682 766381.0490 -43.6609 -43.8721 LDB: ============= START OF LOAD BALANCING ============== 39.6639 LDB: Largest compute 7020 load 0.030979 is 16.0% of average load 0.193416 LDB: Average compute 0.004357 is 2.3% of average load 0.193416 LDB: TIME 39.6672 LOAD: AVG 0.193416 MAX 0.212198 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 231.633 MB LDB: TIME 39.6676 LOAD: AVG 0.193416 MAX 0.212198 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 231.633 MB LDB: TIME 39.6677 LOAD: AVG 0.193416 MAX 0.212198 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 231.633 MB LDB: ============== END OF LOAD BALANCING =============== 39.6698 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39.6746 PRESSURE: 8400 -69.3664 241.75 -51.9852 314.274 20.015 40.2013 -117.111 110.77 349.615 GPRESSURE: 8400 37.3684 163.866 -1.22337 268.33 -24.1938 21.0562 -160.595 147.445 379.499 PRESSAVG: 8400 -153.389 -42.1264 -63.0029 26.0243 181.849 8.96263 -114.849 21.0336 80.7407 GPRESSAVG: 8400 -151.593 -45.0636 -57 25.2296 179.98 10.7996 -98.3007 28.6226 80.5642 TIMING: 8400 CPU: 26.5414, 0.0033903/step Wall: 26.5414, 0.0033903/step, 0.462964 hours remaining, 230.589844 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: 8400 3954.7709 20636.6438 15106.6505 255.6163 -202959.5938 2774.3167 109.5472 0.0000 51653.2715 -108468.7769 296.8521 -160122.0484 -108118.2516 297.8300 100.0879 130.8912 765137.4403 36.4001 36.3171 PRESSURE: 8440 341.644 -67.8119 114.53 -27.5153 -95.1915 -214.323 68.6847 -64.6978 90.3369 GPRESSURE: 8440 323.73 -26.0531 111.669 -20.5094 9.27952 -279.996 -45.6006 38.911 88.4582 PRESSAVG: 8440 -70.2597 -103.087 -33.0334 -42.1326 54.8092 -69.3748 -96.8809 51.3438 -87.9524 GPRESSAVG: 8440 -75.3031 -101.993 -44.401 -43.7811 58.708 -70.4949 -98.029 48.7845 -86.8554 TIMING: 8440 CPU: 26.6654, 0.00310011/step Wall: 26.6654, 0.00310011/step, 0.423303 hours remaining, 230.792969 MB of memory in use. ENERGY: 8440 3927.8858 20391.1482 15149.5029 294.3669 -202880.1079 2596.0821 111.5318 0.0000 51962.8195 -108446.7707 298.6310 -160409.5901 -108090.5578 297.6708 112.2630 140.4891 764771.8484 -34.4676 -34.4835 PRESSURE: 8480 -508.002 29.3475 72.3041 54.4749 -171.795 -186.117 10.9174 -81.8897 -93.2423 GPRESSURE: 8480 -395.456 -5.16509 77.8489 8.23513 -176.235 -122.787 56.9574 -156.523 -112.865 PRESSAVG: 8480 65.8555 -38.9828 104.51 -0.244905 -59.8258 -175.504 48.4343 -35.6706 -21.2087 GPRESSAVG: 8480 66.0014 -48.9718 108.812 2.7416 -62.9166 -172.309 49.468 -32.0368 -17.5192 TIMING: 8480 CPU: 26.7896, 0.00310574/step Wall: 26.7896, 0.00310574/step, 0.424037 hours remaining, 230.792969 MB of memory in use. ENERGY: 8480 3944.1583 20479.3045 15126.8907 251.9175 -202570.1616 2428.5609 117.5893 0.0000 51908.3016 -108313.4389 298.3177 -160221.7405 -107958.8502 298.5254 -257.6796 -228.1854 766520.3808 -5.0597 -4.8115 PRESSURE: 8520 -137.539 198.828 150.042 188.043 -165.029 -303.339 169.268 -233.147 10.5508 GPRESSURE: 8520 -125.619 191.985 150.799 163.762 -122.718 -238.202 253.981 -286.024 32.2172 PRESSAVG: 8520 83.7696 27.0722 134.106 35.6619 7.85378 -45.4638 104.723 48.6669 54.8731 GPRESSAVG: 8520 83.0209 43.786 130.93 32.6959 11.6683 -47.8276 110.591 50.3207 50.7234 TIMING: 8520 CPU: 26.9131, 0.00308726/step Wall: 26.9131, 0.00308727/step, 0.42148 hours remaining, 230.792969 MB of memory in use. ENERGY: 8520 4005.3904 20476.9583 15112.0805 253.0055 -202835.4609 2953.0203 126.0759 0.0000 51714.2547 -108194.6753 297.2025 -159908.9300 -107843.2325 297.8806 -97.3389 -72.0400 765979.2976 48.8322 48.4709 PRESSURE: 8560 -44.7228 34.9452 -148.44 32.4691 126.668 14.8816 -157.055 56.2384 -111.934 GPRESSURE: 8560 102.131 12.0322 -215.607 145.893 85.2044 13.0655 -104.455 43.5816 -125.442 PRESSAVG: 8560 -12.8732 50.1809 79.4037 40.0768 56.3522 -126.909 84.0415 -73.5542 -14.6005 GPRESSAVG: 8560 -7.16705 40.2554 77.9366 38.4401 50.3685 -132.392 67.7685 -78.3441 -13.2037 TIMING: 8560 CPU: 27.0377, 0.00311453/step Wall: 27.0377, 0.00311453/step, 0.425167 hours remaining, 230.792969 MB of memory in use. ENERGY: 8560 4003.9251 20444.6623 15092.4686 238.5161 -202652.7958 2805.3811 117.7053 0.0000 51790.4710 -108159.6663 297.6405 -159950.1373 -107798.5797 298.1919 -9.9962 20.6312 766896.5335 9.6262 9.9992 PRESSURE: 8600 -13.5309 -128.155 164.997 -101.087 530.162 -140.635 141.325 -98.7314 -33.7172 GPRESSURE: 8600 -0.569667 -141.114 153.256 -74.9635 580.01 -132.682 323.963 -187.821 -31.1255 PRESSAVG: 8600 30.0577 -31.3409 -15.4702 -18.8153 42.0792 -61.2898 -24.4565 -31.8134 18.0216 GPRESSAVG: 8600 24.1634 -32.2011 -15.6024 -22.9223 50.2351 -60.848 -14.6115 -23.3163 15.6677 TIMING: 8600 CPU: 27.1625, 0.00312103/step Wall: 27.1625, 0.00312104/step, 0.426022 hours remaining, 230.792969 MB of memory in use. ENERGY: 8600 3956.2756 20491.7199 15084.9367 245.9998 -202676.5713 2832.5315 114.0328 0.0000 51877.2357 -108073.8392 298.1392 -159951.0750 -107712.3845 297.9346 160.9712 182.7716 765720.4587 30.0528 30.0221 PRESSURE: 8640 214.561 166.461 28.9596 201.824 -31.0449 161.308 20.4734 155.935 20.1261 GPRESSURE: 8640 292.058 134.932 65.8575 218.215 21.1009 101.329 -18.6633 211.734 -36.281 PRESSAVG: 8640 94.1525 -23.5034 81.7746 6.15233 -6.22786 -80.5765 57.3194 -58.4421 -37.4095 GPRESSAVG: 8640 92.952 -21.1409 88.7825 22.9395 -8.90229 -81.8613 58.5018 -53.8325 -33.5638 TIMING: 8640 CPU: 27.2871, 0.00311456/step Wall: 27.2871, 0.00311456/step, 0.425103 hours remaining, 230.859375 MB of memory in use. ENERGY: 8640 4069.4279 20406.7592 15090.5008 242.2089 -203036.3821 3024.9363 111.6376 0.0000 51958.7250 -108132.1863 298.6075 -160090.9113 -107775.6833 298.3000 67.8808 92.2926 764859.7341 16.8384 16.8286 PRESSURE: 8680 208.178 -41.9751 8.35491 -11.7977 -92.7345 -121.377 -0.573171 -263.822 40.763 GPRESSURE: 8680 164.174 32.1144 53.4345 -115.534 12.0959 -162.712 -12.6424 -203.694 63.9121 PRESSAVG: 8680 -69.522 -8.52158 13.9112 28.7096 -2.396 9.58729 8.88061 -75.3589 -9.31523 GPRESSAVG: 8680 -71.9265 -13.6003 9.46867 15.1962 -2.89779 13.991 3.80421 -87.7588 -7.48192 TIMING: 8680 CPU: 27.4112, 0.00310231/step Wall: 27.4112, 0.00310231/step, 0.423397 hours remaining, 230.792969 MB of memory in use. ENERGY: 8680 3999.6360 20507.6393 15133.2509 235.9456 -202819.7453 2634.4896 123.0920 0.0000 51945.6796 -108240.0122 298.5325 -160185.6918 -107882.8218 298.0198 52.0688 80.0608 764638.9760 -27.0777 -27.4354 PRESSURE: 8720 372.087 -31.0147 50.8594 -14.3897 222.142 384.074 75.433 235.765 8.6619 GPRESSURE: 8720 516.077 -10.9172 31.6703 -23.7855 184.437 370.193 -77.7004 84.795 -34.8946 PRESSAVG: 8720 52.6375 -40.7004 26.2822 -24.1174 -74.5573 68.7275 25.655 -83.9794 59.2539 GPRESSAVG: 8720 61.3816 -37.5925 23.6319 -16.3684 -81.2847 71.5078 29.5998 -94.006 55.6752 TIMING: 8720 CPU: 27.5348, 0.00309169/step Wall: 27.5348, 0.00309169/step, 0.421913 hours remaining, 230.792969 MB of memory in use. ENERGY: 8720 3905.6087 20575.0326 15047.4452 250.5783 -202819.5812 2872.0448 109.5390 0.0000 51764.5738 -108294.7588 297.4917 -160059.3325 -107948.2523 298.1960 200.9636 221.8732 764605.0419 12.4447 11.9240 PRESSURE: 8760 -137.545 27.7747 -53.9176 55.1832 -120.091 84.6474 27.6801 -51.9242 183 GPRESSURE: 8760 -76.5778 2.18257 -119.096 89.9975 -90.1896 54.7423 157.035 -94.6763 181.227 PRESSAVG: 8760 104.094 136.889 -34.9202 161.831 -62.3272 74.9319 22.5337 -71.8747 50.2401 GPRESSAVG: 8760 101.458 126.98 -30.5949 154.324 -58.7524 76.4959 11.5965 -55.7079 48.6231 TIMING: 8760 CPU: 27.6583, 0.00308752/step Wall: 27.6583, 0.00308752/step, 0.421309 hours remaining, 230.792969 MB of memory in use. ENERGY: 8760 3927.1432 20457.8502 15101.6658 231.3999 -202590.9156 2726.0794 106.9027 0.0000 51848.2506 -108191.6239 297.9726 -160039.8745 -107832.0616 297.6978 -24.8787 4.8200 766272.4227 30.6690 30.4429 PRESSURE: 8800 265.048 -64.8465 147.574 -67.0172 164.63 88.9974 248.44 42.2931 -111.436 GPRESSURE: 8800 296.482 -68.8578 124.125 -51.3926 156.345 17.7406 230.451 63.2125 -61.6705 PRESSAVG: 8800 -53.7219 -54.1669 -37.6588 -43.9647 -1.21423 10.9489 69.4909 -89.7556 12.5289 GPRESSAVG: 8800 -56.6701 -45.5707 -35.9318 -35.9642 -0.898732 9.46297 73.0433 -92.5659 16.2612 TIMING: 8800 CPU: 27.7823, 0.00309854/step Wall: 27.7823, 0.00309854/step, 0.422778 hours remaining, 230.792969 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: 8800 4031.9899 20559.2661 15138.4797 242.3246 -203170.2004 3116.4589 104.9164 0.0000 51867.9922 -108108.7726 298.0861 -159976.7648 -107755.0958 298.1914 106.0809 130.3856 765774.5401 -14.1357 -13.7692 PRESSURE: 8840 159.577 -108.988 -205.269 -98.5402 -150.474 -238.507 -120.205 -131.176 207.389 GPRESSURE: 8840 197.961 -153.786 -220.507 -209.177 -93.9483 -199.743 -6.29418 -201.356 198.562 PRESSAVG: 8840 42.7078 49.4244 -117.745 50.9047 -86.3034 -151.837 -33.8332 -101.848 44.5235 GPRESSAVG: 8840 42.6048 45.5765 -119.08 41.1213 -84.8462 -149.774 -35.866 -104.331 41.5706 TIMING: 8840 CPU: 27.9059, 0.00309154/step Wall: 27.9059, 0.00309153/step, 0.421788 hours remaining, 230.792969 MB of memory in use. ENERGY: 8840 3999.6965 20458.5300 15069.0585 243.1296 -202923.1761 2892.0040 102.0931 0.0000 52091.3337 -108067.3306 299.3696 -160158.6643 -107705.1353 298.8388 72.1639 100.8580 765532.5136 0.3093 -0.2236 PRESSURE: 8880 135.679 214.67 -83.515 215.259 50.5017 17.2365 -28.6525 142.967 207.235 GPRESSURE: 8880 142.399 245.277 -123.099 229.104 74.4223 103.922 -49.1912 52.1154 233.497 PRESSAVG: 8880 103.954 9.44545 -41.3126 19.7892 -95.9615 -192.734 37.6973 -67.788 27.8801 GPRESSAVG: 8880 103.075 13.3345 -38.725 18.618 -95.5132 -182.594 35.2496 -65.6539 28.8766 TIMING: 8880 CPU: 28.0306, 0.00311542/step Wall: 28.0306, 0.00311543/step, 0.425014 hours remaining, 230.792969 MB of memory in use. ENERGY: 8880 4004.1879 20408.2595 15084.4375 253.7996 -203046.6368 3028.7140 110.3678 0.0000 52042.6917 -108114.1788 299.0901 -160156.8706 -107744.8439 298.5956 131.1384 150.1061 766691.4792 11.9575 12.1462 PRESSURE: 8920 199.736 6.75522 -77.1467 -16.1306 -211.493 -7.18166 -89.8834 94.5327 -44.7554 GPRESSURE: 8920 163.734 -11.3487 -62.3323 23.5024 -140.459 -125.646 -61.0891 295.854 -9.08566 PRESSAVG: 8920 -17.4321 -3.66531 -84.4166 -12.0332 -23.6298 -125.282 -63.7668 -11.2918 -80.7433 GPRESSAVG: 8920 -15.1728 3.39582 -97.3762 -6.61098 -27.452 -128.917 -54.7182 -11.6662 -80.4407 TIMING: 8920 CPU: 28.1539, 0.00308229/step Wall: 28.1539, 0.00308229/step, 0.420458 hours remaining, 230.792969 MB of memory in use. ENERGY: 8920 4037.1118 20628.1983 15079.4355 257.9660 -203021.7930 3135.6769 107.0020 0.0000 51686.3641 -108090.0386 297.0422 -159776.4027 -107727.9523 298.6244 -18.8375 4.7299 767831.3092 -40.6017 -41.0218 PRESSURE: 8960 -86.6557 -131.24 39.5316 -178.754 -9.62114 -111.405 -18.3209 -16.3962 117.213 GPRESSURE: 8960 -60.4684 -152.216 88.9546 -119.445 4.09806 -89.5748 -6.36671 -105.819 159.818 PRESSAVG: 8960 28.5822 -0.44948 59.2913 -45.3065 50.2724 -118.509 15.7696 -18.8345 11.1763 GPRESSAVG: 8960 27.7754 -15.1201 66.7134 -44.8251 55.4089 -125.872 15.3146 -18.1957 7.37466 TIMING: 8960 CPU: 28.2774, 0.00308973/step Wall: 28.2774, 0.00308974/step, 0.42144 hours remaining, 230.792969 MB of memory in use. ENERGY: 8960 4056.4011 20583.3119 15152.7811 247.5264 -203267.9090 3074.8829 114.0260 0.0000 51991.0077 -108047.9718 298.7930 -160038.9795 -107693.7132 298.6117 6.9788 34.4825 767713.1330 30.0103 30.1863 WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9000 -26.2426 -128.29 149.183 -183.845 -266.29 127.161 90.1379 95.4208 356.563 GPRESSURE: 9000 -19.885 -106.404 152.04 -92.3138 -60.5626 145.569 84.453 86.0525 240.621 PRESSAVG: 9000 2.24913 -7.01624 14.2218 -46.9138 9.81934 31.5472 -43.2326 68.5879 -18.5696 GPRESSAVG: 9000 8.09003 0.848839 13.934 -47.5689 5.63779 41.2536 -46.5811 59.3288 -20.6379 TIMING: 9000 CPU: 28.4089, 0.00328755/step Wall: 28.4089, 0.00328755/step, 0.448386 hours remaining, 230.792969 MB of memory in use. ENERGY: 9000 3987.7526 20486.9882 15111.3189 249.9835 -202725.0285 2659.9015 125.3381 0.0000 51986.8773 -108116.8683 298.7693 -160103.7456 -107749.9320 298.3734 21.3435 53.3911 768540.5562 -2.1670 -2.3033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 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 0.036 seconds, 230.793 MB of memory in use PRESSURE: 9040 -221.234 41.0262 142.182 -3.81785 -210.195 167.459 73.2935 94.1398 -93.9323 GPRESSURE: 9040 -208.028 129.409 21.3562 -19.8405 -200.553 204.305 146.67 78.6347 -42.5989 PRESSAVG: 9040 -16.3452 51.4544 79.4156 -7.21925 -25.73 21.2289 16.4825 -23.3118 70.7748 GPRESSAVG: 9040 -19.3268 61.6804 85.6321 -19.9258 -19.5492 13.612 14.3061 -19.4652 69.3976 TIMING: 9040 CPU: 28.5708, 0.00404549/step Wall: 28.5708, 0.00404549/step, 0.551714 hours remaining, 230.792969 MB of memory in use. ENERGY: 9040 4044.4090 20494.8553 15136.6483 251.4110 -203220.3120 3267.4100 119.9671 0.0000 51850.4290 -108055.1823 297.9851 -159905.6113 -107701.9163 298.3917 -175.1201 -150.3936 767758.8570 9.5666 10.1739 PRESSURE: 9080 -23.1183 -93.9949 191.065 -82.9652 -231.422 107.843 115.931 -44.476 -348.969 GPRESSURE: 9080 9.88273 -61.1881 196.817 91.4235 -200.973 196.705 134.277 -0.903733 -305.359 PRESSAVG: 9080 72.6865 38.2801 132.484 20.515 -85.8982 153.927 62.1507 34.2297 47.9646 GPRESSAVG: 9080 73.5805 28.341 127.096 34.5148 -92.1401 145.249 53.8039 39.8878 53.249 TIMING: 9080 CPU: 28.6955, 0.00311746/step Wall: 28.6955, 0.00311746/step, 0.425118 hours remaining, 230.792969 MB of memory in use. ENERGY: 9080 4024.6980 20427.1025 15065.9943 250.7263 -202918.9648 2915.2574 116.0646 0.0000 51920.2478 -108198.8739 298.3864 -160119.1217 -107835.5576 298.6386 -201.1697 -165.4831 767643.8046 11.5843 11.5631 PRESSURE: 9120 -139.322 -123.266 114.597 -79.5379 -205.929 400.304 21.8232 257.389 136.23 GPRESSURE: 9120 -78.6219 -210 122.647 -182.339 -203.992 416.672 37.8472 208.346 146.919 PRESSAVG: 9120 -57.3688 -67.5272 78.6469 -43.622 -50.8388 173.789 -7.98714 19.3969 -4.76621 GPRESSAVG: 9120 -56.3755 -58.8899 76.5785 -51.0991 -46.6248 180.792 10.4317 15.6323 -9.14477 TIMING: 9120 CPU: 28.8198, 0.00310894/step Wall: 28.8198, 0.00310894/step, 0.423921 hours remaining, 230.792969 MB of memory in use. ENERGY: 9120 4072.4775 20347.2635 15090.8079 242.9887 -202942.4602 2878.0350 107.0150 0.0000 52034.4811 -108169.3914 299.0429 -160203.8726 -107810.0266 298.5695 -69.6738 -45.2316 766974.9841 -37.6579 -37.3817 PRESSURE: 9160 -35.248 57.9477 161.374 151.542 -181.542 137.545 130.252 85.2163 -12.8453 GPRESSURE: 9160 7.06447 -50.4335 46.4604 136.749 -164.678 103.988 277.759 -83.1985 -2.9412 PRESSAVG: 9160 46.2779 -42.4784 123.125 30.8618 -112.737 97.3396 54.6463 7.42872 31.1297 GPRESSAVG: 9160 44.931 -59.0297 125.342 34.7328 -118.735 102.575 50.9765 3.55714 37.3144 TIMING: 9160 CPU: 28.9428, 0.00307435/step Wall: 28.9428, 0.00307434/step, 0.419169 hours remaining, 230.792969 MB of memory in use. ENERGY: 9160 4047.9968 20455.7552 15101.2117 227.6475 -202835.8548 2856.6946 108.2243 0.0000 51949.9166 -108088.4081 298.5569 -160038.3247 -107722.8067 298.2637 -76.5451 -53.5181 767337.0194 -11.7764 -12.1633 PRESSURE: 9200 -25.204 -30.6026 -469.494 46.6559 -14.7864 77.5212 -380.248 88.874 -71.1361 GPRESSURE: 9200 46.7115 -2.89186 -473.792 120.046 31.5091 52.8589 -384.724 167.059 -97.1312 PRESSAVG: 9200 -50.5912 0.418787 17.4536 87.7299 13.2188 47.9434 36.3719 22.4689 28.9118 GPRESSAVG: 9200 -48.798 17.1183 15.5497 84.4633 13.6985 44.0823 26.8946 19.869 25.0801 TIMING: 9200 CPU: 29.0663, 0.0030871/step Wall: 29.0663, 0.00308711/step, 0.420876 hours remaining, 230.792969 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: 9200 3886.0776 20326.1594 15131.5168 258.6833 -202853.7698 2835.5330 125.1536 0.0000 52133.6231 -108157.0230 299.6126 -160290.6461 -107782.4879 298.4823 -37.0422 -6.3035 767303.8429 -2.8202 -3.3398 PRESSURE: 9240 23.5629 99.5704 209.424 151.393 105.362 -365.727 354.675 -317.997 10.3292 GPRESSURE: 9240 86.2286 -10.7985 167.247 130.566 113.919 -287.225 261.955 -258.442 8.93988 PRESSAVG: 9240 86.9109 -4.21721 -90.8071 63.5738 -59.6399 -64.1545 39.4395 -26.1846 50.0909 GPRESSAVG: 9240 89.3566 -22.8009 -87.4472 68.9613 -63.1089 -59.6721 44.5154 -19.4184 51.7998 TIMING: 9240 CPU: 29.1901, 0.00309601/step Wall: 29.1901, 0.00309601/step, 0.422055 hours remaining, 230.792969 MB of memory in use. ENERGY: 9240 3990.9033 20391.7273 15146.0637 231.6135 -203065.1859 2869.5192 119.5503 0.0000 52124.0753 -108191.7333 299.5578 -160315.8086 -107825.4337 298.2942 46.4179 69.6959 766791.4957 25.7873 26.0158 PRESSURE: 9280 -24.2971 105.511 -502.304 77.6953 -56.5956 -2.23004 -321.605 97.8955 -239.395 GPRESSURE: 9280 1.80848 8.28498 -464.691 93.369 18.8197 -30.0255 -244.608 -61.8545 -265.928 PRESSAVG: 9280 -94.8254 27.7882 -125.421 35.3587 71.4387 -249.339 49.4463 -177.199 -10.6943 GPRESSAVG: 9280 -93.8407 39.5568 -125.92 30.6083 73.5824 -252.802 51.6355 -183.821 -14.0514 TIMING: 9280 CPU: 29.3131, 0.00307372/step Wall: 29.3131, 0.00307372/step, 0.418982 hours remaining, 230.792969 MB of memory in use. ENERGY: 9280 3992.4627 20389.6166 15186.0205 236.5953 -203070.5729 3051.6915 103.0506 0.0000 51857.0840 -108254.0518 298.0234 -160111.1358 -107892.0656 298.0103 -106.7625 -81.7667 766948.3343 -11.3604 -11.4366 PRESSURE: 9320 219.035 -22.1338 -138.494 -95.5406 -127.791 -188.196 -25.7782 -151.24 49.1434 GPRESSURE: 9320 202.227 114.554 -106.557 -64.3267 -39.9421 -120.148 -21.0345 -179.889 61.4622 PRESSAVG: 9320 8.21547 156.153 -163.855 106.255 -59.521 -92.2321 -19.4848 -20.636 62.6655 GPRESSAVG: 9320 2.80605 155.849 -164.202 106.802 -59.6553 -91.1702 -20.2172 -12.6021 67.6854 TIMING: 9320 CPU: 29.436, 0.00307405/step Wall: 29.436, 0.00307405/step, 0.418993 hours remaining, 230.792969 MB of memory in use. ENERGY: 9320 3938.1864 20494.6035 15114.4858 247.8745 -203322.8868 3035.6334 105.6799 0.0000 52077.1868 -108309.2366 299.2883 -160386.4234 -107945.3165 298.6391 46.7960 74.5824 766360.2913 3.7867 3.6121 PRESSURE: 9360 265.539 -19.5044 -101.769 -98.0926 -67.6565 75.8839 -30.6519 159.409 31.9917 GPRESSURE: 9360 382.394 152.484 -132.666 -66.615 -66.0641 95.0352 -112.142 99.9193 0.443443 PRESSAVG: 9360 -19.5153 69.5359 -122.33 -14.0407 8.06036 -36.032 -44.3191 23.8958 37.8862 GPRESSAVG: 9360 -21.3085 71.0045 -124.572 -10.9188 14.1544 -40.362 -46.6418 21.4868 33.404 TIMING: 9360 CPU: 29.5596, 0.00308865/step Wall: 29.5596, 0.00308865/step, 0.420949 hours remaining, 230.792969 MB of memory in use. ENERGY: 9360 4021.9705 20294.8502 15127.0674 254.1872 -203225.2365 3047.2488 111.9536 0.0000 51965.5046 -108402.4542 298.6465 -160367.9588 -108037.7623 298.7615 76.6247 105.5910 765901.8994 8.8104 8.7500 PRESSURE: 9400 -130.108 -146.857 -26.7918 -203.96 54.206 -11.8669 40.1498 -16.8393 -241.31 GPRESSURE: 9400 -113.85 -205.713 -21.4234 -216.486 77.8392 -12.995 131.835 114.128 -194.852 PRESSAVG: 9400 39.5456 5.36992 -13.3419 -60.21 -114.306 -38.9981 62.287 9.9379 -4.4396 GPRESSAVG: 9400 37.6765 12.0076 -3.45883 -55.8692 -119.175 -33.8293 68.3636 13.8903 2.62428 TIMING: 9400 CPU: 29.6834, 0.00309599/step Wall: 29.6834, 0.00309599/step, 0.421915 hours remaining, 230.792969 MB of memory in use. ENERGY: 9400 3978.7249 20399.5251 15068.3433 241.1008 -203145.0336 2944.1500 111.7194 0.0000 52084.1498 -108317.3203 299.3283 -160401.4701 -107945.6402 298.4324 -105.7373 -76.9542 766144.1136 -26.3998 -26.2913 PRESSURE: 9440 -93.3647 100.021 -34.2057 59.5579 -345.159 -58.0157 24.4995 -192.338 -367.11 GPRESSURE: 9440 -67.6898 122 -178.83 95.3303 -268.216 -35.8355 37.5043 -205.148 -391.632 PRESSAVG: 9440 -15.269 31.7522 -81.8954 -15.6777 -9.62144 23.6279 -25.5399 -56.2408 -33.9519 GPRESSAVG: 9440 -12.607 16.4418 -96.1418 -22.6513 -7.76441 9.77622 -27.1206 -67.2297 -40.1385 TIMING: 9440 CPU: 29.8064, 0.00307387/step Wall: 29.8064, 0.00307386/step, 0.418865 hours remaining, 230.792969 MB of memory in use. ENERGY: 9440 3967.8800 20384.9040 15105.2093 243.5152 -203159.3741 3157.3069 112.1574 0.0000 51752.5857 -108435.8156 297.4228 -160188.4013 -108071.2904 298.1756 -268.5445 -242.5125 766260.8570 -19.6141 -20.1700 PRESSURE: 9480 -183.12 -3.95416 -150.417 -24.182 -269.472 23.9575 -67.7005 -185.352 49.5957 GPRESSURE: 9480 -188.527 -43.672 -140.737 -77.4988 -249.67 106.072 -101.211 -274.264 130.713 PRESSAVG: 9480 -24.7065 21.0125 -90.0407 -14.3761 -22.2959 24.9875 -12.7147 -154.315 7.0211 GPRESSAVG: 9480 -22.9794 27.7044 -81.838 -14.3421 -26.4709 31.6426 -13.8643 -145.738 12.009 TIMING: 9480 CPU: 29.9299, 0.00308709/step Wall: 29.9299, 0.00308709/step, 0.420633 hours remaining, 230.792969 MB of memory in use. ENERGY: 9480 4013.5225 20494.8744 15152.7450 233.5590 -203148.7683 3032.4500 113.3982 0.0000 51817.2707 -108290.9484 297.7946 -160108.2191 -107926.4151 298.4681 -134.3320 -102.4946 765894.4053 -13.3271 -12.4804 PRESSURE: 9520 258.238 201.751 -22.6768 190.329 277.061 79.8708 -10.4965 -55.517 -20.3941 GPRESSURE: 9520 278.55 306.014 -70.6796 151.183 291.779 118.586 -26.6884 -93.6878 36.9794 PRESSAVG: 9520 -23.0728 55.1231 -45.8773 37.0125 -0.502487 122.134 -1.88718 -57.2258 67.0901 GPRESSAVG: 9520 -24.5492 56.2449 -51.9428 36.5281 3.33308 119.094 -1.19253 -53.8931 64.7922 TIMING: 9520 CPU: 30.0541, 0.003107/step Wall: 30.0541, 0.003107/step, 0.423311 hours remaining, 230.792969 MB of memory in use. ENERGY: 9520 3946.2246 20520.1370 15121.1360 231.3208 -202558.4181 2782.5280 113.7546 0.0000 51583.4997 -108259.8175 296.4511 -159843.3172 -107904.2503 298.2305 171.6350 202.4360 765599.2554 14.5049 14.5253 PRESSURE: 9560 -126.061 32.0659 -153.403 11.8944 82.175 -45.852 -155.264 -89.6232 -161.74 GPRESSURE: 9560 -10.725 -15.2264 -105.224 78.1923 -11.5597 -15.6395 -152.698 -109.147 -108.457 PRESSAVG: 9560 9.71091 78.2746 56.918 74.2573 112.105 46.0561 65.5868 -49.1436 -26.1662 GPRESSAVG: 9560 12.2117 79.8417 61.7284 80.6075 108.667 49.4402 61.9656 -50.3142 -25.3043 TIMING: 9560 CPU: 30.1779, 0.00309499/step Wall: 30.1779, 0.00309499/step, 0.421641 hours remaining, 230.792969 MB of memory in use. ENERGY: 9560 3974.0760 20361.6493 15106.2536 225.5327 -202849.3004 2832.4442 109.4274 0.0000 51950.1746 -108289.7427 298.5584 -160239.9173 -107928.7827 298.1268 -68.5420 -43.5807 765050.8838 31.8832 31.8581 PRESSURE: 9600 -116.609 -36.7509 71.3079 -39.9631 -160.485 -111.478 48.696 -78.0201 -78.4357 GPRESSURE: 9600 -128.173 -31.2745 15.0911 -75.8849 -83.2064 -68.5776 159.846 -99.9589 -47.4769 PRESSAVG: 9600 -71.1773 -15.2533 -26.7953 -35.4461 -55.9867 -172.271 -32.9403 -174.471 98.8469 GPRESSAVG: 9600 -75.6164 -26.6023 -29.2883 -33.5159 -48.2381 -169.505 -26.6347 -174.356 96.2422 TIMING: 9600 CPU: 30.3028, 0.00312287/step Wall: 30.3028, 0.00312287/step, 0.425404 hours remaining, 230.792969 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: 9600 4001.7192 20493.4996 15171.5105 276.8740 -202896.0092 2826.2531 110.5589 0.0000 51703.7127 -108311.8812 297.1419 -160015.5939 -107960.9620 297.8467 -118.5100 -86.2856 765984.6464 -9.4390 -9.2041 PRESSURE: 9640 -269.593 49.411 129.765 98.0859 75.3655 -135.383 58.3659 -17.8695 193.793 GPRESSURE: 9640 -220.795 -27.4853 148.189 85.0415 -11.4586 -214.179 197.046 -143.598 299.454 PRESSAVG: 9640 -22.9832 -20.9186 186.112 -7.38384 -107.508 -22.7348 142.886 50.0844 3.9854 GPRESSAVG: 9640 -19.1107 -8.95924 191.072 -13.6925 -108.866 -26.7392 134.293 45.7546 1.47678 TIMING: 9640 CPU: 30.4266, 0.00309277/step Wall: 30.4266, 0.00309276/step, 0.421268 hours remaining, 230.792969 MB of memory in use. ENERGY: 9640 3931.6861 20409.9236 15145.2775 245.2024 -202913.5960 2836.5236 110.2162 0.0000 52061.9803 -108172.7863 299.2009 -160234.7666 -107809.1488 298.2450 -0.1450 22.3999 766437.7586 -42.1686 -42.1667 PRESSURE: 9680 58.651 -240.355 275.293 -161.494 -23.9838 -40.9184 186.84 109.296 112.022 GPRESSURE: 9680 -1.90257 -150.861 338.744 -179.83 55.3597 -165.861 130.008 311.915 176.269 PRESSAVG: 9680 66.15 -43.0132 151.597 29.3214 -98.0117 -27.8901 52.9239 119.655 13.072 GPRESSAVG: 9680 62.9296 -49.5627 144.822 25.6878 -100.919 -37.4396 61.0045 122.069 19.0127 TIMING: 9680 CPU: 30.5497, 0.00307868/step Wall: 30.5497, 0.00307868/step, 0.419317 hours remaining, 230.792969 MB of memory in use. ENERGY: 9680 3955.9726 20494.1287 15146.1238 235.2581 -202633.0575 2817.3765 122.6162 0.0000 51633.6294 -108227.9520 296.7392 -159861.5814 -107871.5715 298.2716 48.8964 76.5754 767307.8621 -6.2632 -6.3255 PRESSURE: 9720 -220.369 -35.9394 159.971 7.00253 -357.452 -54.6917 94.9591 38.5926 -538.967 GPRESSURE: 9720 -195.847 -56.1835 111.098 -68.3867 -390.107 -65.1328 91.9178 -32.1982 -467.356 PRESSAVG: 9720 15.5174 -62.1014 130.947 -1.9693 -76.2549 -2.96497 66.089 126.864 -2.05444 GPRESSAVG: 9720 14.9647 -61.7121 132.288 0.436937 -75.0031 11.5384 58.636 120.19 -1.85803 TIMING: 9720 CPU: 30.6733, 0.00308951/step Wall: 30.6733, 0.00308951/step, 0.420757 hours remaining, 230.792969 MB of memory in use. ENERGY: 9720 3968.4861 20557.2516 15149.9446 253.4632 -202845.7689 2679.2434 116.7668 0.0000 51897.4872 -108223.1260 298.2556 -160120.6132 -107861.4975 297.8049 -372.2628 -351.1034 766775.7059 -20.9307 -20.6321 PRESSURE: 9760 -111.85 -160.042 188.183 -155.986 -428.78 -265.959 128.531 -241.02 -65.7316 GPRESSURE: 9760 -96.934 -29.0668 203.622 -56.4122 -365.077 -237.328 179.786 -179.442 -49.3199 PRESSAVG: 9760 42.9376 -38.6541 75.4908 -14.5969 -24.4772 -10.6605 17.9696 40.3676 10.2685 GPRESSAVG: 9760 44.1561 -34.2765 77.8516 -7.96752 -22.191 -16.9411 22.8199 47.9376 6.16735 TIMING: 9760 CPU: 30.7961, 0.00307075/step Wall: 30.7961, 0.00307075/step, 0.418168 hours remaining, 230.792969 MB of memory in use. ENERGY: 9760 3872.8582 20489.1895 15185.8060 249.0511 -202572.7083 2608.0627 101.3733 0.0000 51924.9398 -108141.4277 298.4133 -160066.3675 -107786.2805 298.1636 -202.1204 -170.4436 766817.0396 9.5763 9.3775 PRESSURE: 9800 -422.664 -0.892754 221.025 -65.2559 -225.355 40.3964 107.58 86.3291 -182.716 GPRESSURE: 9800 -412.992 -141.174 232.401 -132.805 -208.313 27.3957 120.26 101.66 -125.949 PRESSAVG: 9800 11.8169 -56.7855 148.855 -88.6012 -15.8882 -45.8422 63.0814 -10.9021 10.2025 GPRESSAVG: 9800 17.0283 -61.7508 150.285 -90.5422 -23.292 -44.296 55.5851 -22.6091 11.2547 TIMING: 9800 CPU: 30.9197, 0.00308936/step Wall: 30.9197, 0.00308936/step, 0.420667 hours remaining, 230.792969 MB of memory in use. ENERGY: 9800 4013.0165 20531.0997 15152.8784 250.7310 -202705.8874 2667.2950 109.6332 0.0000 51881.9149 -108099.3187 298.1661 -159981.2336 -107747.8512 298.8451 -276.9113 -249.0848 766825.0474 2.0437 1.6637 PRESSURE: 9840 -10.3114 48.2241 108.967 -24.1627 286.968 -299.959 23.8405 -249.799 -66.9198 GPRESSURE: 9840 92.4732 12.1015 13.0886 -43.5624 251.859 -299.326 -120.581 -188.988 -53.3249 PRESSAVG: 9840 -81.9142 6.38417 83.0848 -60.3251 13.21 -46.5006 -38.5565 17.1658 -18.2234 GPRESSAVG: 9840 -88.4873 -1.32857 78.4315 -61.7797 16.4344 -37.7199 -38.7545 31.2367 -15.3955 TIMING: 9840 CPU: 31.0431, 0.00308648/step Wall: 31.0431, 0.00308648/step, 0.420242 hours remaining, 230.792969 MB of memory in use. ENERGY: 9840 3921.7355 20575.8046 15144.6782 248.9224 -202985.2684 3072.9377 118.9018 0.0000 51948.3873 -107953.9009 298.5481 -159902.2882 -107595.9810 298.6369 69.9124 97.0026 766462.9963 -28.9759 -29.1495 PRESSURE: 9880 -177.089 99.7831 -191.926 47.0431 3.69987 213.137 -187.382 288.057 -32.2394 GPRESSURE: 9880 -109.856 182.73 -170.164 76.4552 -32.45 149.096 -115.594 275.505 35.9471 PRESSAVG: 9880 -107.706 120.992 86.563 51.5031 82.0448 -116.742 49.8823 -67.784 63.1814 GPRESSAVG: 9880 -97.9748 126.398 85.9033 59.9275 78.165 -120.181 50.5833 -76.9303 58.1225 TIMING: 9880 CPU: 31.1671, 0.00309972/step Wall: 31.1671, 0.00309971/step, 0.422009 hours remaining, 230.792969 MB of memory in use. ENERGY: 9880 3975.2591 20526.0673 15177.3693 246.5189 -203114.5637 3119.5877 108.9675 0.0000 51956.5503 -108004.2436 298.5950 -159960.7940 -107638.4577 298.7889 -68.5429 -35.4530 765527.9758 12.5067 12.7709 PRESSURE: 9920 -60.1762 -4.94451 130.916 -10.4538 -34.9396 -441.872 180.91 -309.121 333.005 GPRESSURE: 9920 42.0814 75.3752 149.492 -20.6975 -19.9993 -428.471 215.651 -298.116 297.053 PRESSAVG: 9920 -14.2181 112.531 64.8969 83.5335 -0.466225 -87.2004 94.4016 22.4504 -24.7644 GPRESSAVG: 9920 -24.6124 113.932 72.5006 76.4392 6.88159 -88.5169 97.4934 24.8514 -22.4231 TIMING: 9920 CPU: 31.2903, 0.00307915/step Wall: 31.2903, 0.00307915/step, 0.419175 hours remaining, 230.792969 MB of memory in use. ENERGY: 9920 3998.4379 20511.1845 15193.1561 253.0627 -203119.0867 3046.1219 110.6013 0.0000 51969.7216 -108036.8009 298.6707 -160006.5225 -107675.7699 298.8608 79.2964 106.3784 766426.4913 -13.1496 -13.3846 PRESSURE: 9960 -256.632 -38.2176 126.184 -9.40518 -57.566 -97.0876 218.34 2.13697 -16.6696 GPRESSURE: 9960 -215.325 -133.284 101.036 143.461 46.5438 -204.181 153.751 8.13904 -61.6527 PRESSAVG: 9960 23.3158 112.025 0.268642 118.089 9.37597 -151.424 71.0412 -24.0475 -95.5297 GPRESSAVG: 9960 23.3897 109.697 -7.58317 124.263 6.96739 -151.061 76.729 -24.0133 -93.3278 TIMING: 9960 CPU: 31.415, 0.00311786/step Wall: 31.415, 0.00311786/step, 0.42441 hours remaining, 230.792969 MB of memory in use. ENERGY: 9960 3969.6864 20527.2546 15181.6525 242.4789 -202828.9497 2889.0607 104.6194 0.0000 51836.8138 -108077.3834 297.9069 -159914.1971 -107716.1474 298.2368 -110.2892 -76.8112 767535.4267 -20.9460 -20.9902 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 0.053 seconds, 230.793 MB of memory in use PRESSURE: 10000 -222.646 11.1929 -368.238 39.9703 -182.368 -136.998 -227.9 -89.5851 62.1612 GPRESSURE: 10000 -121.778 -31.7817 -353.817 -13.6888 -219.168 -134.916 -179.781 -7.4873 57.481 PRESSAVG: 10000 -51.3346 -31.679 -49.6661 1.54055 21.8099 -119.812 58.5196 -43.378 27.8743 GPRESSAVG: 10000 -43.3386 -28.9708 -39.9457 -11.433 11.4795 -117.639 60.441 -42.5353 31.1976 TIMING: 10000 CPU: 31.5935, 0.00446117/step Wall: 31.5935, 0.00446117/step, 0.607215 hours remaining, 230.792969 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: 10000 3973.9726 20408.0056 15231.5422 262.9518 -203041.6947 3007.9341 102.5466 0.0000 52044.1665 -108010.5753 299.0985 -160054.7418 -107644.2494 298.4674 -114.2843 -94.4882 766287.3093 -0.5502 -0.2205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10040 -31.1609 163.198 -38.2407 175.207 -149.271 -271.233 75.6312 -318.422 310.571 GPRESSURE: 10040 -21.2602 205.383 -69.8578 56.9377 -29.0415 -265.245 -1.69908 -408.85 274.74 PRESSAVG: 10040 106.64 52.8299 -141.007 75.1678 -49.6065 -33.5024 -16.3949 -27.0319 1.9656 GPRESSAVG: 10040 100.761 57.0472 -153.161 77.7298 -37.6008 -41.2557 -19.0185 -29.3868 -3.94414 TIMING: 10040 CPU: 31.7233, 0.0032467/step Wall: 31.7233, 0.00324671/step, 0.441877 hours remaining, 230.792969 MB of memory in use. ENERGY: 10040 3986.9231 20477.8265 15178.8960 238.9830 -203130.1732 3115.8234 99.4495 0.0000 51993.3579 -108038.9138 298.8065 -160032.2716 -107673.3415 298.6048 43.3796 74.8127 765679.0041 19.6665 19.7387 PRESSURE: 10080 -180.631 -99.1812 53.4065 -73.4802 132.791 73.7392 139.068 71.2872 -335.102 GPRESSURE: 10080 -74.2623 -58.8908 36.9422 -49.942 26.45 163.437 130.383 39.2782 -234.136 PRESSAVG: 10080 -66.5308 -15.4368 49.9776 -1.48743 31.7567 73.8846 149.711 40.936 -2.18233 GPRESSAVG: 10080 -65.6049 -18.6944 56.2451 1.09835 23.3477 77.8318 145.642 41.7772 4.38854 TIMING: 10080 CPU: 31.8461, 0.00306837/step Wall: 31.8461, 0.00306837/step, 0.417571 hours remaining, 230.792969 MB of memory in use. ENERGY: 10080 4004.5266 20524.4227 15168.8325 266.8322 -203239.5489 3089.0319 106.2476 0.0000 52131.9180 -107947.7373 299.6028 -160079.6553 -107583.2503 298.8480 -127.6474 -93.9828 765248.6309 -12.3188 -12.6229 PRESSURE: 10120 64.3747 -48.3633 7.10997 -40.4802 -183.14 -98.2772 6.55659 -124.638 265.975 GPRESSURE: 10120 40.4733 -31.4278 -15.1104 -116.422 -39.1482 -217.488 -75.2885 -74.2348 228.273 PRESSAVG: 10120 27.1485 -19.7007 5.26152 -0.486059 -39.4092 -2.35183 48.3685 -18.2028 -8.55791 GPRESSAVG: 10120 28.9638 -23.0841 11.9173 -7.65089 -35.4625 1.18973 53.995 -14.2261 -13.4561 TIMING: 10120 CPU: 31.9694, 0.00308343/step Wall: 31.9694, 0.00308343/step, 0.419586 hours remaining, 230.792969 MB of memory in use. ENERGY: 10120 3978.7919 20431.6336 15181.4939 243.5817 -202988.6218 2944.0098 101.6096 0.0000 52118.6061 -107988.8952 299.5263 -160107.5013 -107630.6015 299.3366 49.0696 76.5327 765373.4580 -6.9396 -6.6516 PRESSURE: 10160 -132.481 -37.4282 290.078 -82.9753 -215.135 16.7048 254.584 15.9274 -118.221 GPRESSURE: 10160 -2.78463 27.3086 340.507 23.3036 -318.963 37.1486 306.232 -11.9202 -72.9869 PRESSAVG: 10160 27.583 -23.9652 53.6538 -41.3363 57.1893 57.8329 34.2734 61.3498 23.6101 GPRESSAVG: 10160 35.302 -15.9317 42.8594 -29.5101 54.0336 45.3673 36.514 57.5974 19.1547 TIMING: 10160 CPU: 32.0931, 0.00309262/step Wall: 32.0931, 0.00309262/step, 0.420802 hours remaining, 230.792969 MB of memory in use. ENERGY: 10160 4082.7066 20480.6978 15198.6581 229.3271 -203117.9994 2973.1269 109.3615 0.0000 52068.8980 -107975.2232 299.2407 -160044.1212 -107614.3076 299.2266 -155.2793 -131.5783 765764.3580 36.1275 36.1634 PRESSURE: 10200 1.30737 68.9243 430.451 38.5061 -198.86 -281.356 404.679 -311.449 47.4447 GPRESSURE: 10200 -21.2804 -37.3985 435.288 49.3833 -89.4807 -275.274 217.192 -434.622 31.9395 PRESSAVG: 10200 153.191 23.7361 62.3991 -22.2813 -69.8326 -19.0358 34.1753 -44.6155 28.0722 GPRESSAVG: 10200 144.626 23.4706 67.4303 -32.2687 -67.1497 -13.576 19.6625 -43.9856 35.1464 TIMING: 10200 CPU: 32.2166, 0.00308751/step Wall: 32.2166, 0.00308751/step, 0.420073 hours remaining, 230.792969 MB of memory in use. ENERGY: 10200 3978.1616 20633.9036 15160.4754 225.0859 -202806.0547 2692.4533 112.6264 0.0000 52048.2839 -107955.0646 299.1222 -160003.3485 -107598.6982 299.0823 -50.0359 -26.2739 766686.1906 37.1435 37.5408 PRESSURE: 10240 -175.647 -63.1438 213.351 -58.3211 -191.176 173.735 164.37 147.875 -457.495 GPRESSURE: 10240 -79.3946 37.791 90.6223 88.1268 -189.449 301.729 92.7316 120.299 -474.609 PRESSAVG: 10240 23.5566 -35.6398 -21.2823 -52.5571 -5.78973 98.8393 -58.7029 65.5896 43.6893 GPRESSAVG: 10240 24.1053 -32.2108 -19.0004 -49.0903 -1.89681 101.262 -43.0141 61.875 39.221 TIMING: 10240 CPU: 32.3406, 0.0030995/step Wall: 32.3406, 0.0030995/step, 0.42167 hours remaining, 230.792969 MB of memory in use. ENERGY: 10240 4018.1227 20518.5121 15145.6953 231.1976 -202745.9093 2802.3990 108.2736 0.0000 52036.3882 -107885.3207 299.0538 -159921.7090 -107530.3265 298.9169 -274.7724 -247.8177 765928.5122 20.4854 20.4765 PRESSURE: 10280 32.6937 -107.178 -139.873 -78.612 -50.8412 -11.5089 -179.621 -54.172 -346.798 GPRESSURE: 10280 -1.63357 -203.463 -184.12 -105.057 -11.2925 -79.6168 -70.4523 -22.2216 -281.245 PRESSAVG: 10280 -20.3295 -3.95055 35.301 21.2689 10.4848 -23.6687 -11.0313 -54.5326 -62.3271 GPRESSAVG: 10280 -21.0093 -12.8953 36.4287 18.7385 6.07555 -25.425 -25.9622 -39.7427 -55.4747 TIMING: 10280 CPU: 32.4639, 0.00308244/step Wall: 32.4639, 0.00308245/step, 0.419315 hours remaining, 230.792969 MB of memory in use. ENERGY: 10280 3995.0107 20551.4530 15221.1719 262.4522 -203160.8398 3049.0910 111.7858 0.0000 52073.3960 -107896.4791 299.2665 -159969.8752 -107539.5207 299.2469 -121.6487 -98.0571 765920.6579 -24.0573 -23.4695 PRESSURE: 10320 72.6247 -6.08238 95.3551 16.1549 221.447 -56.3733 60.5949 -140.29 467.979 GPRESSURE: 10320 146.501 104.912 94.6326 128.57 246.033 -1.0696 -14.5651 -23.0865 444.805 PRESSAVG: 10320 16.293 -40.6409 51.084 -16.517 -58.574 13.5906 5.12165 -41.7993 -30.9883 GPRESSAVG: 10320 24.0231 -39.0531 46.1986 -6.63886 -56.6197 8.17799 9.30938 -37.856 -41.7714 TIMING: 10320 CPU: 32.5875, 0.00308939/step Wall: 32.5875, 0.00308939/step, 0.420226 hours remaining, 230.792969 MB of memory in use. ENERGY: 10320 3948.3338 20709.1693 15220.1547 249.5037 -203122.4474 2977.3127 107.4607 0.0000 52059.1746 -107851.3379 299.1848 -159910.5125 -107493.5636 299.7168 254.0170 279.1127 766384.9117 -24.4231 -24.7893 PRESSURE: 10360 164.443 -1.40485 -7.16992 49.6467 439.466 31.9024 -39.2148 -50.6435 114.62 GPRESSURE: 10360 202.374 -49.7 114.679 28.6824 496.24 -6.05522 -23.66 -80.0366 100.517 PRESSAVG: 10360 -123.214 138.827 -5.42764 168.882 29.2673 52.2506 -29.0088 -36.4847 -14.1466 GPRESSAVG: 10360 -132.115 142.476 -3.49683 158.135 30.8879 65.8825 -26.356 -63.4617 -6.16226 TIMING: 10360 CPU: 32.7109, 0.00308474/step Wall: 32.7109, 0.00308474/step, 0.419559 hours remaining, 230.792969 MB of memory in use. ENERGY: 10360 4016.2146 20661.9672 15084.8062 241.5603 -203032.7828 3017.0886 115.1163 0.0000 52119.1833 -107776.8463 299.5297 -159896.0296 -107417.6801 299.9418 239.5095 266.3771 766514.7719 -36.0310 -35.7963 PRESSURE: 10400 -177.877 -184.999 -204.568 -146.508 60.2155 368.67 -170.339 305.743 568.436 GPRESSURE: 10400 -175.673 -188.474 -207.455 -152.857 120.351 429.55 -210.549 382.398 593.412 PRESSAVG: 10400 -170.489 -53.3336 -4.79928 -2.30438 -12.0047 100.384 -12.1982 18.5226 72.0215 GPRESSAVG: 10400 -159.189 -51.1953 -8.93683 -5.06156 -18.9206 88.2107 -13.9288 38.0195 67.1874 TIMING: 10400 CPU: 32.8351, 0.00310579/step Wall: 32.8351, 0.00310579/step, 0.422387 hours remaining, 230.792969 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: 10400 3998.5786 20634.6660 15147.9721 258.7033 -203042.3247 2963.3919 115.2287 0.0000 52133.0675 -107790.7168 299.6095 -159923.7843 -107429.1523 300.7036 150.2580 179.3630 767321.2850 -36.8241 -36.9739 PRESSURE: 10440 -166.15 -37.3192 -17.5587 21.3165 -338.77 180.782 48.1856 123.655 -88.1009 GPRESSURE: 10440 -168.002 -78.1355 -0.0601159 -3.5486 -277.736 184.151 206.044 -44.3422 -66.1359 PRESSAVG: 10440 -22.5313 -47.2373 -64.0976 1.56042 31.7113 96.1515 -6.48677 48.0809 -17.4981 GPRESSAVG: 10440 -34.3452 -54.0921 -60.0667 6.30636 44.4134 95.5419 -7.56763 42.1926 -18.1578 TIMING: 10440 CPU: 32.9589, 0.00309451/step Wall: 32.9589, 0.00309452/step, 0.42082 hours remaining, 230.792969 MB of memory in use. ENERGY: 10440 4045.6691 20691.6009 15146.0372 245.3826 -202571.7409 2556.9673 110.7314 0.0000 51972.0255 -107803.3269 298.6839 -159775.3524 -107447.6071 299.6055 -197.6735 -170.6247 768264.9289 -2.7727 -2.6965 PRESSURE: 10480 -422.548 -65.8629 -14.3444 -27.9338 -158.516 -150.471 9.03519 -157.203 -301.483 GPRESSURE: 10480 -371.111 -130.465 -149.373 101.155 -142.061 -106.295 78.9666 -112.912 -280.447 PRESSAVG: 10480 -37.8079 -110.818 -88.1997 -66.5568 -59.0103 -0.884208 -43.3372 -37.364 -59.3018 GPRESSAVG: 10480 -28.6292 -111.899 -96.4527 -65.3561 -68.5755 -5.03294 -29.0094 -27.6163 -59.3111 TIMING: 10480 CPU: 33.082, 0.0030795/step Wall: 33.082, 0.0030795/step, 0.418744 hours remaining, 230.792969 MB of memory in use. ENERGY: 10480 4070.6938 20714.9829 15198.9911 261.1015 -202575.2635 2550.9572 106.2378 0.0000 51930.2438 -107742.0552 298.4438 -159672.2990 -107384.0717 299.2831 -294.1822 -264.5393 766962.5626 -52.0400 -52.1720 PRESSURE: 10520 13.6792 -2.97374 -2.79145 2.75463 -428.678 7.31257 20.3975 23.5644 346.484 GPRESSURE: 10520 1.21143 -34.7468 14.4915 38.8067 -380.08 29.2881 130.321 88.944 384.226 PRESSAVG: 10520 89.1399 -98.4775 -4.17048 -76.4884 -50.9944 -32.131 25.3986 -20.0352 12.0065 GPRESSAVG: 10520 74.975 -91.6226 0.885075 -77.7821 -46.9947 -20.1812 15.238 -27.8489 22.0294 TIMING: 10520 CPU: 33.2049, 0.00307149/step Wall: 33.2049, 0.00307148/step, 0.41762 hours remaining, 230.792969 MB of memory in use. ENERGY: 10520 3874.9524 20615.2039 15167.7612 254.9457 -202363.0966 2449.6443 98.1490 0.0000 52026.5563 -107875.8838 298.9973 -159902.4401 -107513.9029 298.8599 -22.8384 1.7859 767122.1163 16.7173 16.6699 PRESSURE: 10560 -115.899 33.1309 69.808 55.3631 -76.0073 2.92987 50.7825 11.9091 -16.2903 GPRESSURE: 10560 -118.334 62.1358 -39.484 50.3501 -52.5727 25.4445 -25.1715 18.358 30.2582 PRESSAVG: 10560 27.6638 -11.8456 -29.1711 3.10851 -22.061 -36.5044 -47.1926 -24.2084 25.7051 GPRESSAVG: 10560 33.8856 -2.36238 -30.9174 -10.7506 -23.0138 -34.5364 -39.0511 -30.4008 20.5112 TIMING: 10560 CPU: 33.3289, 0.00309937/step Wall: 33.3289, 0.00309938/step, 0.421378 hours remaining, 230.792969 MB of memory in use. ENERGY: 10560 3940.2732 20639.6296 15164.2911 246.8612 -202609.4724 2584.8985 98.9577 0.0000 52124.3580 -107810.2032 299.5594 -159934.5612 -107448.8207 299.5105 -69.3988 -46.8829 766138.2405 10.4360 10.4610 PRESSURE: 10600 -98.9913 110.056 -99.1904 133.032 -187.691 -164.321 -130.644 -187.695 -288.573 GPRESSURE: 10600 -2.18538 225.181 -75.1895 69.4005 -206.802 -193.67 -149.996 -161.18 -287.677 PRESSAVG: 10600 52.9275 -30.1651 45.1 -10.3274 -63.8295 46.5264 37.4121 36.5493 5.68565 GPRESSAVG: 10600 58.36 -44.9445 41.0114 12.4883 -61.9922 34.5975 26.1516 48.808 -2.73272 TIMING: 10600 CPU: 33.4535, 0.00311596/step Wall: 33.4535, 0.00311596/step, 0.423597 hours remaining, 230.792969 MB of memory in use. ENERGY: 10600 3947.0686 20635.3840 15098.4459 256.2727 -202619.5740 2726.3820 107.6255 0.0000 52008.2097 -107840.1855 298.8919 -159848.3952 -107474.9498 299.9687 -191.7521 -165.5549 765980.0530 -1.7388 -2.1216 PRESSURE: 10640 -110.756 53.2023 163.137 52.3345 13.6247 -162.151 76.4591 -175.091 -32.9753 GPRESSURE: 10640 -130.72 -95.2779 162.517 93.8097 72.9178 -174.184 65.9664 -105.764 6.31009 PRESSAVG: 10640 23.318 54.3909 21.4179 69.8752 35.5814 -62.4207 -37.4606 -75.8539 -4.91226 GPRESSAVG: 10640 18.6934 56.0846 25.4477 55.8181 33.8695 -50.1809 -35.1298 -90.8542 1.69911 TIMING: 10640 CPU: 33.577, 0.00308622/step Wall: 33.577, 0.00308623/step, 0.419521 hours remaining, 230.792969 MB of memory in use. ENERGY: 10640 3993.9860 20635.6912 15144.4704 271.2699 -203229.1092 3139.2420 110.1699 0.0000 52053.6119 -107880.6679 299.1528 -159934.2798 -107518.0345 298.9630 -43.3689 -17.1639 765450.6613 17.9957 18.0873 PRESSURE: 10680 -14.6624 -60.528 -92.2273 -108.493 198.233 356.087 -179.157 329.74 -358.831 GPRESSURE: 10680 16.9111 -73.1987 -46.064 -140.487 201.215 436.378 -38.7464 324.255 -300.971 PRESSAVG: 10680 -105.97 63.8725 95.3105 43.1715 134.092 147.814 8.97486 123.602 27.0196 GPRESSAVG: 10680 -104.364 68.2996 101.585 49.9643 133.107 141.83 -1.15248 121.671 25.2287 TIMING: 10680 CPU: 33.7003, 0.00308326/step Wall: 33.7003, 0.00308326/step, 0.419083 hours remaining, 230.792969 MB of memory in use. ENERGY: 10680 3998.7025 20548.3532 15147.5306 250.0985 -202803.9216 2909.7338 112.8495 0.0000 52007.6310 -107829.0224 298.8886 -159836.6534 -107460.1744 299.1946 -58.4203 -27.6152 766631.7209 18.3805 17.9905 PRESSURE: 10720 154.081 -118.62 57.9854 -202.244 -3.83105 -49.2477 15.2657 -98.9264 -368.252 GPRESSURE: 10720 148.77 -69.808 42.4837 -141.028 6.14931 -61.1781 74.4643 -53.0183 -294.241 PRESSAVG: 10720 -37.7799 5.12058 11.8295 -64.9279 107.38 38.7558 -52.1827 5.15858 -29.5137 GPRESSAVG: 10720 -37.3217 11.1799 9.22766 -71.4898 108.838 47.1134 -46.5469 5.13854 -30.9237 TIMING: 10720 CPU: 33.824, 0.00309277/step Wall: 33.824, 0.00309277/step, 0.420342 hours remaining, 230.792969 MB of memory in use. ENERGY: 10720 3964.3896 20740.8016 15131.2144 235.3608 -203202.2808 3042.9341 111.9095 0.0000 52212.6392 -107763.0315 300.0668 -159975.6707 -107394.0709 299.7553 -72.6674 -46.4408 765459.4611 13.3621 13.5308 PRESSURE: 10760 70.8512 257.562 -248.71 194.903 103.99 67.2036 -240.844 87.5986 94.9645 GPRESSURE: 10760 96.9971 137.728 -289.013 235.365 166.514 62.2369 -377.762 16.9678 94.6571 PRESSAVG: 10760 -62.8849 61.5403 -31.6799 -16.7374 27.2333 -81.5756 -47.6375 -102.835 24.3641 GPRESSAVG: 10760 -62.5567 55.2481 -32.4875 -8.76818 21.1499 -91.1821 -32.3425 -95.3603 27.5877 TIMING: 10760 CPU: 33.9471, 0.00307769/step Wall: 33.9471, 0.00307769/step, 0.418258 hours remaining, 230.792969 MB of memory in use. ENERGY: 10760 3965.7321 20551.0598 15097.1702 225.7379 -202959.0785 3086.4722 110.3736 0.0000 52302.2583 -107620.2744 300.5818 -159922.5327 -107263.7533 299.9835 89.9352 119.3895 766322.8507 -3.7625 -4.6064 PRESSURE: 10800 14.2182 -44.4178 150.866 -47.6273 220.385 -225.587 182.428 -157.939 103.932 GPRESSURE: 10800 -36.9204 -54.3825 186.843 16.8046 265.487 -198.512 33.6858 -197.353 207.956 PRESSAVG: 10800 -3.91158 75.9095 -65.2647 50.3171 -14.0309 -34.2839 -40.4953 23.6069 -39.6102 GPRESSAVG: 10800 -9.42695 63.7186 -69.2978 58.6429 -10.6005 -24.8876 -51.9764 25.3271 -36.7966 TIMING: 10800 CPU: 34.0704, 0.00308203/step Wall: 34.0704, 0.00308203/step, 0.418814 hours remaining, 230.792969 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: 10800 3963.0664 20575.2975 15163.9424 247.7916 -202878.1900 3102.3540 115.4804 0.0000 52050.4164 -107659.8412 299.1345 -159710.2577 -107297.6288 298.9534 112.8449 145.5076 767297.1338 -19.1842 -18.9413 PRESSURE: 10840 16.0471 13.0112 77.8911 53.0707 -68.5216 -15.6838 161.86 135.94 128.404 GPRESSURE: 10840 27.849 -4.06377 17.892 15.6968 5.89144 -77.8413 186.821 107.116 104.499 PRESSAVG: 10840 35.3601 24.4325 -9.11427 39.083 83.2155 -17.4235 43.1556 91.3039 81.4509 GPRESSAVG: 10840 39.1048 37.9226 7.21956 27.1984 84.7528 -34.2738 31.9416 93.0072 77.6904 TIMING: 10840 CPU: 34.1939, 0.00308741/step Wall: 34.1939, 0.00308741/step, 0.41951 hours remaining, 230.792969 MB of memory in use. ENERGY: 10840 4022.5305 20585.9807 15173.9183 270.2892 -203311.0107 3169.6665 112.2852 0.0000 52276.3268 -107700.0135 300.4328 -159976.3403 -107337.5942 299.9891 25.3099 46.0799 766980.0182 66.6755 67.1827 PRESSURE: 10880 -88.444 -84.4305 170.918 6.30027 -298.793 -258.044 243.936 -159.855 -493.782 GPRESSURE: 10880 -37.7448 -142.807 197.161 75.5511 -288.147 -238.017 200.404 -164.947 -475.549 PRESSAVG: 10880 127.035 -73.1666 -130.69 -5.88168 -19.9893 -191.347 -44.2368 -56.8867 -91.7865 GPRESSAVG: 10880 129.5 -79.706 -140.727 -0.919491 -26.6007 -178.92 -27.6111 -54.7878 -87.9116 TIMING: 10880 CPU: 34.3166, 0.00306796/step Wall: 34.3166, 0.00306796/step, 0.416834 hours remaining, 230.792969 MB of memory in use. ENERGY: 10880 3977.6527 20621.8199 15101.1985 249.0715 -202530.8488 2719.7818 118.4481 0.0000 52163.9967 -107578.8795 299.7872 -159742.8762 -107217.8735 300.1475 -293.6731 -267.1471 769477.1789 5.0863 4.9958 PRESSURE: 10920 -22.3979 -223.376 -325.716 -140.442 -206.329 -108.55 -295.129 -42.6321 157.946 GPRESSURE: 10920 16.1945 -207.368 -273.067 -151.318 -191.935 26.2119 -407.743 -93.0071 191.648 PRESSAVG: 10920 124.429 -158.523 -20.9362 -62.734 -126.729 -81.5502 22.2671 -4.15613 -41.9474 GPRESSAVG: 10920 120.588 -155.006 -25.3347 -57.1148 -114.279 -86.3835 24.1811 -7.32298 -49.6302 TIMING: 10920 CPU: 34.4403, 0.00309152/step Wall: 34.4403, 0.00309152/step, 0.42 hours remaining, 230.792969 MB of memory in use. ENERGY: 10920 4033.2473 20381.1185 15238.0137 262.1339 -202377.4994 2788.0944 105.3772 0.0000 52098.0803 -107471.4340 299.4084 -159569.5143 -107104.8343 299.7651 -23.5934 5.3025 769832.4859 -14.7491 -14.4404 PRESSURE: 10960 11.6892 155.526 -141.15 214.93 116.052 -99.6514 -111.755 -103.305 100.739 GPRESSURE: 10960 41.6916 125.622 -168.688 194.651 125.589 -70.8581 -4.04605 -83.5642 148.05 PRESSAVG: 10960 -15.5252 15.5853 -50.9273 82.6744 -65.1138 -71.3314 -21.2914 -37.207 -39.3326 GPRESSAVG: 10960 -14.2518 7.86705 -45.9949 78.2869 -76.1589 -72.2681 -23.7483 -43.2994 -30.119 TIMING: 10960 CPU: 34.5637, 0.00308547/step Wall: 34.5637, 0.00308547/step, 0.419144 hours remaining, 230.792969 MB of memory in use. ENERGY: 10960 3966.0914 20626.5522 15185.3894 232.0923 -202781.0748 2986.1814 108.0479 0.0000 52220.7492 -107455.9712 300.1134 -159676.7204 -107090.3324 299.2117 76.1600 105.1100 767320.9932 -39.9905 -40.1766 WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11000 -56.7839 -84.7558 -67.4156 -80.0805 114.686 7.34298 -11.5218 8.23445 26.6611 GPRESSURE: 11000 -50.8003 -160.686 -10.9495 -216.054 259.48 6.11394 84.7869 151.265 -76.0805 PRESSAVG: 11000 68.7701 -32.175 -53.5527 2.09638 4.58452 -28.2113 -18.2284 -26.8482 71.0161 GPRESSAVG: 11000 65.9894 -15.4288 -48.5146 -4.58515 11.0358 -30.4014 -25.5126 -20.3367 65.5232 TIMING: 11000 CPU: 34.6951, 0.00328478/step Wall: 34.6951, 0.00328478/step, 0.446183 hours remaining, 230.792969 MB of memory in use. ENERGY: 11000 3974.1075 20693.0615 15135.9224 245.1689 -202858.4157 2882.9432 114.1961 0.0000 52486.8461 -107326.1699 301.6426 -159813.0160 -106959.7522 300.3008 28.1879 44.1998 765798.1892 48.1236 47.5162 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 PRESSURE: 11040 270.271 97.2088 -103.788 56.3606 -89.4128 -23.3204 2.49193 -104.157 205.887 GPRESSURE: 11040 227.713 245.714 -35.8937 -3.85476 -36.508 -55.9241 -15.6896 -180.892 292.047 PRESSAVG: 11040 -47.0031 -11.8988 -59.5765 -36.3432 13.9733 1.59593 26.6589 -37.4267 -18.2693 GPRESSAVG: 11040 -45.7312 -17.3693 -66.7432 -34.2908 14.3865 2.77767 30.9129 -44.5497 -18.4998 TIMING: 11040 CPU: 34.8513, 0.00390581/step Wall: 34.8513, 0.00390581/step, 0.530496 hours remaining, 230.792969 MB of memory in use. ENERGY: 11040 4020.2607 20671.6596 15121.3743 236.8397 -202357.9599 2872.5378 122.4615 0.0000 51964.6563 -107348.1700 298.6416 -159312.8264 -106985.0707 300.3462 128.9151 161.0838 766983.8527 -17.0997 -16.6148 PRESSURE: 11080 165.885 228.088 91.2007 152.834 -350.527 -15.6433 213.388 -122.226 -201.712 GPRESSURE: 11080 182.861 299.343 119.678 41.0279 -255.459 37.8023 78.9264 -153.796 -230.853 PRESSAVG: 11080 -84.301 137.142 -8.75592 78.4932 99.8924 37.9802 117.471 -60.0409 35.0523 GPRESSAVG: 11080 -83.0967 137.204 -8.7103 82.7547 94.993 35.436 123.805 -51.6585 37.9922 TIMING: 11080 CPU: 34.9755, 0.00310454/step Wall: 34.9755, 0.00310454/step, 0.421632 hours remaining, 230.792969 MB of memory in use. ENERGY: 11080 4040.0252 20618.2843 15131.4214 261.6605 -202514.1690 2794.7303 114.6453 0.0000 52193.0708 -107360.3311 299.9543 -159553.4019 -106998.9999 300.2678 -128.7846 -101.1501 766944.2704 16.8812 16.6295 PRESSURE: 11120 -70.0649 -33.4686 -112.07 -121.628 -481.979 -175.254 22.8327 -231.168 -271.854 GPRESSURE: 11120 -89.0564 -57.7546 -38.5751 -145.765 -368.95 -94.9202 10.5647 -209.158 -274.433 PRESSAVG: 11120 7.51272 65.6855 -85.1527 -21.0902 -108.116 72.7449 31.3658 -23.4089 -2.42948 GPRESSAVG: 11120 10.7531 70.1422 -81.236 -21.7092 -106.017 71.904 23.7612 -31.1576 -5.60552 TIMING: 11120 CPU: 35.0987, 0.00307891/step Wall: 35.0987, 0.00307891/step, 0.418116 hours remaining, 230.792969 MB of memory in use. ENERGY: 11120 4017.1152 20536.6810 15178.6589 260.5085 -202500.0896 2767.1571 117.0792 0.0000 52246.1954 -107376.6942 300.2596 -159622.8896 -107023.3382 299.7349 -274.6326 -244.1464 767622.2058 -34.3442 -33.6230 PRESSURE: 11160 148.842 38.2705 -35.8323 -57.3199 81.3797 -46.2995 13.2458 -34.7865 -38.679 GPRESSURE: 11160 124.99 12.4037 78.5832 -44.1378 169.695 -31.3816 69.7661 -87.6733 -23.1028 PRESSAVG: 11160 -11.9995 63.3821 -14.2693 -26.3008 -20.2605 -33.5599 90.382 -55.8223 -53.4444 GPRESSAVG: 11160 -13.9913 60.9048 -19.6108 -25.4854 -24.2777 -30.5243 95.9846 -57.5844 -47.6657 TIMING: 11160 CPU: 35.2218, 0.00307772/step Wall: 35.2218, 0.00307772/step, 0.41792 hours remaining, 230.792969 MB of memory in use. ENERGY: 11160 4021.4247 20475.5300 15060.1964 228.2284 -202767.6566 2932.6984 113.0709 0.0000 52394.6372 -107541.8707 301.1127 -159936.5079 -107166.3361 299.8563 63.8474 90.5275 766995.4257 -28.5681 -28.6449 PRESSURE: 11200 -174.119 209.263 -57.1691 163.532 41.0748 -56.0124 -70.6119 35.1805 456.902 GPRESSURE: 11200 -157.762 220.924 -8.48498 207.956 85.5613 36.5587 -70.9532 -113.2 476.778 PRESSAVG: 11200 -38.8851 58.3593 -11.3995 -20.9523 -37.6364 -82.3443 -0.679465 -25.6934 20.2069 GPRESSAVG: 11200 -37.9425 56.0865 -8.02483 -25.4343 -34.4317 -73.5702 -9.43588 -26.9047 16.2053 TIMING: 11200 CPU: 35.3449, 0.00307882/step Wall: 35.3449, 0.00307882/step, 0.418035 hours remaining, 230.792969 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: 11200 3980.7369 20700.1449 15105.3705 236.1601 -202619.6859 2864.0623 109.2168 0.0000 52077.7916 -107546.2028 299.2918 -159623.9944 -107183.1309 299.7614 107.9524 134.8590 767562.9735 -18.7715 -18.7230 PRESSURE: 11240 -187.958 -8.94268 240.197 21.996 66.1372 -168.558 196.696 -31.3023 -116.451 GPRESSURE: 11240 -155.706 -85.3776 233.136 -6.0932 62.9822 -135.88 279.476 -23.6972 -52.3894 PRESSAVG: 11240 -29.1952 -0.496261 105.169 -7.87193 22.8264 -108.526 81.1988 15.0825 -28.0973 GPRESSAVG: 11240 -33.8693 -9.22277 99.1819 -1.35264 24.594 -116.137 87.359 22.5971 -25.4025 TIMING: 11240 CPU: 35.4684, 0.00308789/step Wall: 35.4684, 0.0030879/step, 0.419233 hours remaining, 230.792969 MB of memory in use. ENERGY: 11240 3918.1154 20785.6284 15168.5953 235.7811 -203212.5261 3142.6567 110.8624 0.0000 52480.5055 -107370.3813 301.6062 -159850.8868 -106998.7027 300.3957 -79.4240 -48.3709 767161.9230 -11.4887 -11.5592 PRESSURE: 11280 -281.994 -173.496 28.5344 -130.324 -192.067 -12.456 43.4288 9.29768 102.521 GPRESSURE: 11280 -202.422 -147.132 76.3681 -140.859 -177.009 -49.5461 -44.1595 31.1939 102.373 PRESSAVG: 11280 99.5289 -107.851 197.054 -65.4753 -43.3334 -29.5645 179.169 65.2076 -47.6777 GPRESSAVG: 11280 99.2102 -97.9219 199.186 -72.6573 -42.7156 -30.9514 171.728 70.0191 -47.4905 TIMING: 11280 CPU: 35.5911, 0.00306789/step Wall: 35.5911, 0.00306788/step, 0.416482 hours remaining, 230.781250 MB of memory in use. ENERGY: 11280 4036.9316 20528.3764 15107.2984 283.2478 -202957.2245 3155.6833 117.5409 0.0000 52316.1327 -107412.0134 300.6615 -159728.1461 -107050.8228 300.8683 -123.8466 -92.3527 768283.4335 2.8393 3.0014 PRESSURE: 11320 393.802 52.5109 217.989 136.583 -92.9581 -265.156 201.614 -265.175 328.457 GPRESSURE: 11320 398.585 151.925 223.675 -45.339 -20.2593 -301.902 141.565 -245.618 322.569 PRESSAVG: 11320 71.3158 -147.423 24.9051 -84.522 -113.07 -75.4547 30.2639 -77.8611 99.6475 GPRESSAVG: 11320 81.2116 -149.138 26.9697 -88.0018 -116.696 -72.234 41.9611 -82.9764 92.2142 TIMING: 11320 CPU: 35.7133, 0.00305443/step Wall: 35.7133, 0.00305443/step, 0.414622 hours remaining, 230.781250 MB of memory in use. ENERGY: 11320 3939.3676 20852.0252 15055.7530 238.5140 -202917.3250 3126.1120 116.7799 0.0000 52231.4521 -107357.3211 300.1749 -159588.7732 -106991.3491 300.4056 209.7671 233.6316 767768.7702 19.2978 18.9101 PRESSURE: 11360 -57.5088 124.299 205.345 255.982 150.906 59.7141 104.463 86.467 -404.882 GPRESSURE: 11360 8.60465 49.9477 152.559 240.017 132.867 103.951 41.3901 58.2557 -361.305 PRESSAVG: 11360 94.8376 15.6359 90.2326 125.834 -30.5866 9.6205 27.0069 8.84432 -12.179 GPRESSAVG: 11360 91.8119 12.4195 85.599 124.199 -29.2201 11.0316 15.8977 0.257221 -9.73086 TIMING: 11360 CPU: 35.837, 0.00309201/step Wall: 35.837, 0.00309201/step, 0.419689 hours remaining, 230.781250 MB of memory in use. ENERGY: 11360 4019.4247 20759.1097 15102.6026 254.6423 -203083.6971 3199.9376 115.0768 0.0000 52244.6809 -107388.2225 300.2509 -159632.9034 -107030.4605 301.0283 -103.8281 -73.2776 767423.3197 17.3573 17.6203 PRESSURE: 11400 259.943 -81.8764 93.4688 23.5066 565.478 75.0126 -53.281 60.8099 78.6225 GPRESSURE: 11400 270.686 -34.1973 113.202 -47.181 590.537 67.0002 -76.0967 127.315 100.107 PRESSAVG: 11400 -50.8731 -52.1314 90.5228 72.3145 29.6496 -28.7338 -40.1989 -20.7649 -67.162 GPRESSAVG: 11400 -46.4357 -56.6409 96.7665 84.6613 23.5727 -34.7951 -41.2757 -1.66555 -65.1448 TIMING: 11400 CPU: 35.9602, 0.00308061/step Wall: 35.9602, 0.00308062/step, 0.418108 hours remaining, 230.781250 MB of memory in use. ENERGY: 11400 3955.7481 20636.4498 15137.3660 236.8062 -203207.3640 3369.9220 114.7642 0.0000 52275.9755 -107480.3323 300.4307 -159756.3078 -107121.5598 300.5177 301.3477 320.4435 766958.0345 -29.4618 -29.3359 PRESSURE: 11440 -74.7195 17.6525 123.569 113.326 -212.065 -58.9166 -7.57476 -93.6462 -13.0204 GPRESSURE: 11440 48.9719 65.4735 138.214 129.649 -178.639 -74.8044 80.2475 -85.2383 -79.0654 PRESSAVG: 11440 -89.8945 -17.0481 136.15 80.7026 106.161 27.9961 -6.60035 -4.79606 57.0932 GPRESSAVG: 11440 -95.5202 -11.6556 135.479 85.5967 113.877 33.2242 -7.97069 -20.8796 53.7693 TIMING: 11440 CPU: 36.0842, 0.00310049/step Wall: 36.0842, 0.00310049/step, 0.420771 hours remaining, 230.781250 MB of memory in use. ENERGY: 11440 4049.0574 20674.9042 15104.7714 266.7572 -202693.2954 2873.9666 118.6378 0.0000 52120.8047 -107484.3961 299.5390 -159605.2008 -107126.4290 300.0794 -99.9351 -69.5774 767441.6876 24.4531 24.0419 PRESSURE: 11480 -150.643 172.556 -57.0075 201.578 -268.434 52.4583 -139.727 14.2594 -217.696 GPRESSURE: 11480 -79.6973 221.227 -30.2792 70.3043 -222.211 110.644 -75.0865 -78.41 -260.57 PRESSAVG: 11480 -36.6809 -2.1782 207.255 64.3645 14.5987 139.836 103.65 108.828 14.6669 GPRESSAVG: 11480 -32.4295 -10.7748 204.869 55.8638 14.2116 140.604 106.413 103.707 11.6594 TIMING: 11480 CPU: 36.2062, 0.00304904/step Wall: 36.2062, 0.00304904/step, 0.413755 hours remaining, 230.781250 MB of memory in use. ENERGY: 11480 3991.2466 20707.4460 15094.7501 238.6904 -202607.9716 2697.1034 108.6865 0.0000 52218.1953 -107551.8534 300.0987 -159770.0487 -107189.6280 300.0390 -212.2575 -187.4928 767599.4366 -2.4718 -2.1862 PRESSURE: 11520 -543.888 -118.866 240.593 -171.251 -385.524 -73.8939 177.46 -99.1736 -476.637 GPRESSURE: 11520 -468.8 -33.7811 237.93 -103.652 -455.177 -77.4386 135.537 -12.2432 -385.246 PRESSAVG: 11520 -68.3349 48.8949 74.1858 34.7287 65.6097 62.8938 2.93033 21.5065 -41.261 GPRESSAVG: 11520 -68.465 59.993 73.5254 38.6872 58.7437 60.8979 0.94689 39.4437 -34.4626 TIMING: 11520 CPU: 36.3301, 0.00309767/step Wall: 36.3301, 0.00309767/step, 0.420319 hours remaining, 230.792969 MB of memory in use. ENERGY: 11520 4018.9693 20726.7720 15046.9742 259.1670 -202442.8159 2700.7677 113.0952 0.0000 52082.6053 -107494.4652 299.3194 -159577.0705 -107142.7995 299.6437 -468.6828 -436.4077 767878.7184 -14.6621 -14.7280 PRESSURE: 11560 -147.744 36.0138 -221.136 -6.07314 -7.5803 193.091 -272.362 201.745 54.6352 GPRESSURE: 11560 -187.016 -6.62585 -187.472 0.62436 118.34 170.211 -242.29 344.447 25.6459 PRESSAVG: 11560 -14.2087 21.2037 -18.4928 -39.0542 75.7671 36.5985 -64.6116 24.6414 -11.3343 GPRESSAVG: 11560 -15.5878 16.5987 -10.7086 -34.7721 78.7136 38.0237 -57.6869 20.6118 -12.3735 TIMING: 11560 CPU: 36.4523, 0.00305353/step Wall: 36.4523, 0.00305353/step, 0.414296 hours remaining, 230.792969 MB of memory in use. ENERGY: 11560 4012.8865 20644.6964 15109.2355 247.9804 -202688.8476 2983.3272 110.0668 0.0000 52077.8953 -107502.7595 299.2924 -159580.6548 -107144.7348 299.5192 -33.5630 -14.3433 767890.3707 16.7414 16.9174 PRESSURE: 11600 1.58847 -35.5449 361.99 -18.4838 134.943 145.389 299.417 123.665 29.8681 GPRESSURE: 11600 116.35 3.9762 342.146 -7.46811 90.1355 129.433 329.032 -0.985054 48.7094 PRESSAVG: 11600 -45.2219 3.77829 68.8007 -7.79518 -130.22 7.30985 3.87918 8.2758 55.6282 GPRESSAVG: 11600 -46.3556 8.03342 63.5059 -7.38858 -125.232 9.31811 -4.76641 6.49344 49.9853 TIMING: 11600 CPU: 36.5748, 0.0030626/step Wall: 36.5748, 0.0030626/step, 0.415493 hours remaining, 230.792969 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: 11600 3942.6879 20786.4772 15131.5369 249.7120 -202866.9551 2867.1944 107.7514 0.0000 52349.2774 -107432.3179 300.8520 -159781.5953 -107064.3400 300.2618 55.4664 85.0650 766890.7950 -39.9381 -40.5340 PRESSURE: 11640 214.721 -72.1097 37.2299 21.7946 248.407 -11.2503 8.84828 -50.7119 18.0539 GPRESSURE: 11640 178.939 -6.37542 -13.5951 -2.06989 273.374 -13.4948 14.8815 -15.0606 99.2808 PRESSAVG: 11640 33.1524 -35.6659 134.91 33.1599 64.3975 134.235 83.4396 103.237 -6.13538 GPRESSAVG: 11640 31.679 -37.6585 132.178 22.1877 62.0555 129.11 87.6027 109.134 -0.36437 TIMING: 11640 CPU: 36.6977, 0.00307361/step Wall: 36.6977, 0.00307361/step, 0.416952 hours remaining, 230.792969 MB of memory in use. ENERGY: 11640 3902.3719 20759.3201 15087.4084 254.2183 -202593.3527 2855.5373 114.9366 0.0000 52144.6338 -107474.9261 299.6759 -159619.5599 -107111.8653 300.6818 160.3940 183.8647 767287.1574 30.4715 31.1234 PRESSURE: 11680 187.761 -184.889 106.192 -112.867 -28.759 270.771 96.4663 332.305 -271.377 GPRESSURE: 11680 186.862 -229.816 125.77 -79.4028 -28.2988 243.904 144.612 315.762 -189.083 PRESSAVG: 11680 60.4053 -97.1253 63.6866 -17.2657 -42.9899 54.4343 45.0899 55.9353 26.4769 GPRESSAVG: 11680 66.4799 -89.3608 60.0081 -14.2355 -42.1174 50.9673 55.7965 53.1697 18.9333 TIMING: 11680 CPU: 36.8202, 0.0030623/step Wall: 36.8202, 0.0030623/step, 0.415384 hours remaining, 230.792969 MB of memory in use. ENERGY: 11680 3952.4405 20631.9547 15105.2137 253.4307 -202941.9341 3168.3197 117.7289 0.0000 52221.9547 -107490.8910 300.1203 -159712.8457 -107125.6442 300.0908 -37.4583 -10.1733 767645.3736 14.6308 14.4319 PRESSURE: 11720 -368.665 23.0234 -205.488 69.8872 -52.0663 -53.3991 -131.89 37.4888 -258.472 GPRESSURE: 11720 -218.516 -35.2969 -276.942 6.47073 -103.655 86.7129 -155.59 -23.591 -256.379 PRESSAVG: 11720 52.1402 -73.9378 4.65898 -3.99838 -12.6638 -69.1721 36.8212 7.31562 -30.8991 GPRESSAVG: 11720 48.0891 -79.7029 13.7865 -16.4427 -10.54 -65.5677 24.5235 4.93905 -28.4707 TIMING: 11720 CPU: 36.9427, 0.0030621/step Wall: 36.9427, 0.0030621/step, 0.415323 hours remaining, 230.792969 MB of memory in use. ENERGY: 11720 3947.6899 20622.9654 15209.6108 249.5894 -202635.2249 2660.7878 117.6660 0.0000 52281.1339 -107545.7816 300.4604 -159826.9155 -107183.5192 300.0865 -226.4010 -192.8499 768076.6827 2.8591 3.0261 PRESSURE: 11760 -380.611 -17.1492 -57.3592 -13.8664 -97.6963 149.408 69.6254 298.148 138.639 GPRESSURE: 11760 -360.089 -32.0514 -6.41218 -68.6395 -113.436 52.7267 132.913 266.048 196.583 PRESSAVG: 11760 13.1991 -1.80662 -211.781 15.597 4.42283 -9.16382 -102.988 121.079 -9.14465 GPRESSAVG: 11760 8.90286 -9.30597 -223.775 35.6522 1.39033 -4.21022 -93.7025 116.041 -2.84792 TIMING: 11760 CPU: 37.0655, 0.00306959/step Wall: 37.0655, 0.00306959/step, 0.416305 hours remaining, 230.792969 MB of memory in use. ENERGY: 11760 3974.8118 20686.5625 15114.2206 245.7376 -202659.1127 2857.9011 117.6585 0.0000 52174.9989 -107487.2218 299.8504 -159662.2206 -107128.7079 300.0732 -113.2230 -92.3140 767711.5863 2.8258 2.4818 PRESSURE: 11800 -38.1197 -14.8386 -114.197 -31.4885 -130.695 -223.755 4.49083 -72.0029 -364.211 GPRESSURE: 11800 -17.9697 -53.9929 -148.159 60.8908 -88.4105 -195.481 44.5769 -3.81355 -323.943 PRESSAVG: 11800 -43.8794 43.4005 -57.9862 43.2063 -73.6197 -99.1734 64.6022 51.5514 41.0001 GPRESSAVG: 11800 -40.091 41.6106 -57.2967 30.7345 -72.1137 -98.6241 63.9501 49.6249 37.0758 TIMING: 11800 CPU: 37.1884, 0.00307457/step Wall: 37.1884, 0.00307457/step, 0.416946 hours remaining, 230.792969 MB of memory in use. ENERGY: 11800 4015.6183 20592.4965 15183.1372 242.5700 -202855.9157 3096.5367 119.2882 0.0000 52140.3850 -107465.8837 299.6515 -159606.2688 -107096.4842 300.1132 -177.6751 -143.4411 767085.6214 -25.4997 -25.0430 PRESSURE: 11840 16.2027 26.3387 -266.532 -60.1716 254.497 -162.374 -157.993 -84.0739 -102.684 GPRESSURE: 11840 39.2723 45.6836 -254.726 31.5982 272.951 -159.718 -13.1705 -34.532 -65.2102 PRESSAVG: 11840 23.8684 51.2296 -139.194 -0.422834 51.0758 -58.7617 -22.7814 49.2985 -4.65733 GPRESSAVG: 11840 26.9199 51.6265 -135.594 15.7912 52.3655 -68.5344 -25.5738 60.2217 -9.42583 TIMING: 11840 CPU: 37.3112, 0.00306988/step Wall: 37.3112, 0.00306988/step, 0.416275 hours remaining, 230.792969 MB of memory in use. ENERGY: 11840 3928.1711 20626.2359 15134.4675 268.5091 -203033.1070 3016.9895 121.3807 0.0000 52370.1759 -107567.1772 300.9721 -159937.3532 -107201.7505 300.7518 56.0050 82.3378 766648.3903 23.4290 23.2865 PRESSURE: 11880 243.224 15.3564 51.4067 -83.8847 75.3118 -310.089 123.847 -319.43 185.383 GPRESSURE: 11880 185.692 78.6169 -15.2615 -75.4676 132.86 -307.507 198.359 -158.566 262.701 PRESSAVG: 11880 -69.7664 -12.987 -38.3052 -116.914 -31.7786 8.3716 52.2107 51.3748 -3.08993 GPRESSAVG: 11880 -71.2578 -7.77493 -37.9927 -120.925 -34.683 20.7276 48.0647 44.9965 -0.574117 TIMING: 11880 CPU: 37.4343, 0.00307625/step Wall: 37.4343, 0.00307625/step, 0.417106 hours remaining, 230.792969 MB of memory in use. ENERGY: 11880 3973.6931 20717.8842 15077.3787 269.3028 -203169.5867 3235.7652 118.5336 0.0000 52172.4069 -107604.6222 299.8355 -159777.0291 -107251.4868 300.2009 167.9730 193.7509 766808.5133 -34.8783 -35.5050 PRESSURE: 11920 46.2775 171.446 -19.7373 112.654 335.51 252.017 -32.1407 167.888 205.606 GPRESSURE: 11920 83.4564 161.276 38.2349 117.071 326.02 265.814 21.6588 83.5424 264.539 PRESSAVG: 11920 55.7437 69.0364 144.874 -7.70662 36.9154 -37.8538 171.054 -92.6301 -19.8666 GPRESSAVG: 11920 53.4868 82.4095 141.957 -19.8533 36.2995 -45.9188 177.781 -95.6384 -16.3254 TIMING: 11920 CPU: 37.5569, 0.00306528/step Wall: 37.5569, 0.00306528/step, 0.415584 hours remaining, 230.792969 MB of memory in use. ENERGY: 11920 4001.0747 20643.9492 15054.3259 244.0084 -202767.6073 3011.1705 112.8163 0.0000 52098.1240 -107602.1383 299.4086 -159700.2623 -107234.0305 300.0955 195.7979 224.6718 767070.7673 24.2642 24.4870 PRESSURE: 11960 -213.321 -364.453 291.309 -336.541 -190.127 80.8354 203.947 -74.8456 42.2325 GPRESSURE: 11960 -145.766 -294.286 291.371 -290.717 -51.325 113.916 111.319 -144.278 -101.316 PRESSAVG: 11960 -99.9547 -103.873 126.847 -129.416 -62.6998 88.3911 86.8627 -46.6401 68.4885 GPRESSAVG: 11960 -96.6415 -115.538 129.801 -118.976 -63.8721 93.9702 81.8002 -44.5588 65.8047 TIMING: 11960 CPU: 37.6798, 0.00307311/step Wall: 37.6798, 0.00307311/step, 0.416611 hours remaining, 230.792969 MB of memory in use. ENERGY: 11960 3960.2146 20614.1631 15091.4017 244.4801 -202689.7228 2736.6098 109.6084 0.0000 52232.3200 -107700.9250 300.1799 -159933.2450 -107335.0810 299.1671 -120.4052 -99.4690 767957.2980 -31.3886 -31.5696 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12000 -74.7568 -57.9201 53.3771 47.11 70.2861 88.4183 -23.7375 3.01147 -43.0604 GPRESSURE: 12000 -99.1816 -123.033 63.1312 -30.5329 152.975 118.748 89.2433 33.0143 -11.8435 PRESSAVG: 12000 95.1784 -62.2433 115.988 15.6532 54.7158 113.788 31.1253 -5.3281 -70.1583 GPRESSAVG: 12000 98.5174 -58.3425 114.542 12.8462 49.9734 107.357 33.0668 -4.58788 -69.7679 TIMING: 12000 CPU: 37.822, 0.00355363/step Wall: 37.822, 0.00355363/step, 0.481714 hours remaining, 230.792969 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: 12000 4073.1505 20681.2651 15133.3500 258.4690 -203144.5040 3186.2620 106.5558 0.0000 51980.5558 -107724.8958 298.7330 -159705.4516 -107369.5092 299.7974 -15.8437 13.9833 767350.5940 26.5787 26.2410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 PRESSURE: 12040 -172.562 -237.385 291.47 -103.208 -119.196 140.154 199.131 73.5347 -501.94 GPRESSURE: 12040 -185.025 -243.44 381.396 -120.5 -43.2959 129.697 104.2 -94.5278 -473.682 PRESSAVG: 12040 -117.411 -73.6218 122.543 51.516 18.2111 -47.4818 31.2324 -125.923 48.4497 GPRESSAVG: 12040 -127.008 -82.9204 121.858 50.7349 22.7386 -49.1614 32.3662 -138.548 53.8326 TIMING: 12040 CPU: 37.9471, 0.0031289/step Wall: 37.9471, 0.0031289/step, 0.424105 hours remaining, 230.792969 MB of memory in use. ENERGY: 12040 4102.0335 20542.4747 15170.7471 242.9836 -203145.1462 3027.8059 105.6474 0.0000 52222.5179 -107730.9359 300.1235 -159953.4539 -107359.9810 299.8770 -264.5658 -234.0009 767267.4693 -16.9167 -16.8121 PRESSURE: 12080 115.029 -155.738 -171.282 -91.2261 -143.395 4.4435 -245.487 -59.5293 -73.3024 GPRESSURE: 12080 192.951 -179.195 -93.4073 -127.402 -130.894 -2.98398 -183.028 -83.3316 -96.7247 PRESSAVG: 12080 56.9363 -29.482 127.318 67.5323 -8.57107 50.5511 43.6951 -16.9926 -15.7512 GPRESSAVG: 12080 56.3386 -17.7851 130.523 69.8962 -7.81822 55.749 40.9687 0.957541 -17.5436 TIMING: 12080 CPU: 38.0703, 0.00307979/step Wall: 38.0703, 0.0030798/step, 0.417415 hours remaining, 230.792969 MB of memory in use. ENERGY: 12080 4075.2670 20584.5357 15054.8062 246.7689 -202767.6139 2919.0324 99.4749 0.0000 52025.5269 -107762.2019 298.9914 -159787.7288 -107408.8109 299.4571 -33.8898 -11.5561 767709.6927 10.8713 10.3256 PRESSURE: 12120 81.3739 -216.592 407.179 -194.5 -107.108 30.029 366.178 33.6153 418.093 GPRESSURE: 12120 9.07747 -165.311 227.102 -245.654 81.103 87.1766 383.454 37.6217 406.301 PRESSAVG: 12120 63.5394 -33.3186 114.175 10.015 -143.022 2.56659 61.3785 -37.4681 48.1204 GPRESSAVG: 12120 63.6653 -45.5864 115.218 1.95828 -139.416 -2.06543 61.7655 -42.1731 43.6992 TIMING: 12120 CPU: 38.1933, 0.00307322/step Wall: 38.1932, 0.00307321/step, 0.416489 hours remaining, 230.792969 MB of memory in use. ENERGY: 12120 4027.7517 20655.6421 15080.7211 255.2322 -202921.0050 3249.4702 104.9749 0.0000 51945.2456 -107601.9672 298.5300 -159547.2127 -107244.5549 299.1631 130.7865 165.4938 766782.0192 -10.4540 -10.6839 PRESSURE: 12160 171.344 -89.7216 -64.6627 -97.7795 18.2215 -83.7127 -109.524 -21.3235 -207.857 GPRESSURE: 12160 278.883 -90.5159 -59.5932 -17.4759 -57.6853 -40.219 -9.13348 -173.015 -174.192 PRESSAVG: 12160 20.2589 13.9088 41.9576 16.5462 -74.2848 -41.3062 -4.32159 2.03936 -1.29995 GPRESSAVG: 12160 19.9395 19.9014 45.0101 30.0808 -72.4813 -40.556 -3.70168 10.8975 -2.03885 TIMING: 12160 CPU: 38.3157, 0.00306214/step Wall: 38.3157, 0.00306214/step, 0.414954 hours remaining, 230.792969 MB of memory in use. ENERGY: 12160 4011.1294 20750.4530 15104.7348 260.5207 -203065.4269 3180.9435 105.7777 0.0000 52119.1141 -107532.7538 299.5293 -159651.8679 -107166.1957 300.1577 -6.0973 15.6688 767088.3500 -18.4420 -18.1935 PRESSURE: 12200 37.5276 135.934 316.13 163.112 -117.585 22.5024 291.248 35.1488 155.162 GPRESSURE: 12200 -2.21803 9.14383 274.282 108.834 -60.5633 86.1859 256.051 68.2415 229.591 PRESSAVG: 12200 125.129 103.133 -7.89683 101.505 -118.053 -21.0799 -39.9408 15.6668 -92.827 GPRESSAVG: 12200 129.239 99.2418 -20.461 94.3662 -124.147 -15.6693 -36.3753 0.92166 -89.3867 TIMING: 12200 CPU: 38.4382, 0.00306067/step Wall: 38.4382, 0.00306067/step, 0.414721 hours remaining, 230.792969 MB of memory in use. ENERGY: 12200 4015.5903 20515.7601 15093.0858 237.6890 -202483.7111 2858.5868 99.9343 0.0000 52158.1749 -107504.8899 299.7537 -159663.0648 -107141.3382 300.1049 25.0352 55.6034 768245.6096 -28.5836 -28.0982 PRESSURE: 12240 152.797 -80.4119 -2.06045 -3.16768 89.8627 -81.5023 -48.6222 -44.3949 -33.4163 GPRESSURE: 12240 181.864 -127.408 44.2172 137.666 152.307 -80.5117 -37.1593 -19.6716 -29.5457 PRESSAVG: 12240 91.4056 -87.2748 153.769 -32.9577 -39.1577 69.9074 105.173 96.2666 34.0431 GPRESSAVG: 12240 93.886 -78.9639 165.347 -28.2892 -41.1278 69.1459 96.9485 100.486 31.8319 TIMING: 12240 CPU: 38.56, 0.00304613/step Wall: 38.56, 0.00304613/step, 0.412717 hours remaining, 230.792969 MB of memory in use. ENERGY: 12240 4044.5136 20628.6986 15088.9328 220.5599 -202798.7555 3114.0839 105.3334 0.0000 51989.6506 -107606.9827 298.7852 -159596.6333 -107252.2693 299.6927 69.7477 101.5418 767111.1239 28.7637 28.1967 PRESSURE: 12280 297.486 -51.3454 83.5066 -3.84511 -198.421 339.322 69.9486 342.378 193.356 GPRESSURE: 12280 318.052 -135.199 84.8648 -27.0793 -153.99 350.021 39.3841 280.905 214.54 PRESSAVG: 12280 136.425 -20.9656 6.53204 49.3561 -44.8849 -19.0372 -12.5997 5.16665 4.29408 GPRESSAVG: 12280 131.802 -17.4511 1.72637 35.0018 -41.789 -13.8654 1.64945 2.57619 7.3706 TIMING: 12280 CPU: 38.6823, 0.00305699/step Wall: 38.6823, 0.00305699/step, 0.414154 hours remaining, 230.792969 MB of memory in use. ENERGY: 12280 3968.0784 20670.8743 15200.4783 242.6517 -202763.6820 2814.4653 107.2863 0.0000 52160.8211 -107599.0266 299.7690 -159759.8477 -107231.1437 299.5381 97.4736 126.2005 765553.0715 31.9449 32.4611 LDB: ============= START OF LOAD BALANCING ============== 51.8774 LDB: ============== END OF LOAD BALANCING =============== 51.8776 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51.8793 PRESSURE: 12320 39.1771 -28.5283 -25.6198 -11.4191 429.332 -297.557 22.0259 -270.569 506.874 GPRESSURE: 12320 102.233 48.8321 10.032 1.09555 493.117 -160.434 58.5519 -387.952 474.669 PRESSAVG: 12320 78.7561 -21.3837 -19.0975 5.95843 50.7924 -78.6166 -9.11004 -60.0174 44.5877 GPRESSAVG: 12320 80.1267 -30.0843 -19.3821 20.5679 46.3805 -79.6935 -21.1519 -65.2497 47.0035 TIMING: 12320 CPU: 38.8072, 0.00312196/step Wall: 38.8072, 0.00312196/step, 0.422922 hours remaining, 232.132812 MB of memory in use. ENERGY: 12320 3991.9144 20579.3049 15125.0335 240.1754 -202986.9492 3159.1953 120.6919 0.0000 52083.9691 -107686.6648 299.3273 -159770.6339 -107331.5064 299.7265 325.1275 356.6731 764908.5755 58.0454 57.8369 PRESSURE: 12360 299.101 36.2627 291.476 58.3493 5.36981 -25.9824 308.844 39.8007 224.24 GPRESSURE: 12360 307.555 33.8877 352.794 38.2883 123.816 27.6876 307.787 -133.92 154.535 PRESSAVG: 12360 52.8004 38.0134 -19.6083 57.0391 -47.7696 -29.217 17.3358 16.6639 106.389 GPRESSAVG: 12360 60.0092 38.8738 -18.429 55.1762 -48.4848 -33.0392 18.9428 17.9455 98.9466 TIMING: 12360 CPU: 38.9293, 0.00305224/step Wall: 38.9293, 0.00305224/step, 0.413443 hours remaining, 232.132812 MB of memory in use. ENERGY: 12360 4024.8030 20491.7251 15118.5422 231.2277 -202788.1037 2956.9897 112.8162 0.0000 52205.7968 -107646.2029 300.0274 -159851.9998 -107285.2208 299.9136 176.2369 195.3021 766117.4136 37.1400 36.8237 LDB: ============= START OF LOAD BALANCING ============== 52.1863 LDB: Largest compute 7015 load 0.031205 is 16.1% of average load 0.193814 LDB: Average compute 0.004379 is 2.3% of average load 0.193814 LDB: TIME 52.1896 LOAD: AVG 0.193814 MAX 0.211503 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 232.133 MB LDB: TIME 52.1901 LOAD: AVG 0.193814 MAX 0.211503 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.137 MB LDB: TIME 52.1902 LOAD: AVG 0.193814 MAX 0.211503 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.137 MB LDB: ============== END OF LOAD BALANCING =============== 52.1921 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52.1967 PRESSURE: 12400 -198.555 -313.134 -270.663 -294.084 -81.0063 -234.448 -235.478 -227.972 97.7011 GPRESSURE: 12400 -137.766 -289.965 -217.453 -216.811 -32.8024 -142.679 -101.631 -93.1571 72.6029 PRESSAVG: 12400 -58.8864 -149.023 38.0106 -123.987 22.8407 -127.636 58.3951 -81.8963 -59.1626 GPRESSAVG: 12400 -61.7218 -134.223 37.426 -133.038 23.6211 -131.816 63.6303 -68.8226 -58.211 TIMING: 12400 CPU: 39.0636, 0.00335961/step Wall: 39.0636, 0.00335961/step, 0.455041 hours remaining, 232.066406 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: 12400 3963.1548 20509.3371 15102.4693 249.5058 -202683.3442 2826.1190 115.7586 0.0000 52274.6856 -107642.3138 300.4233 -159916.9995 -107270.6290 299.0986 -60.6201 -32.6553 766913.1934 -31.7361 -32.1039 PRESSURE: 12440 -168.476 -68.8771 -146.774 -45.6248 -134.164 336.936 -141.495 327.042 171.387 GPRESSURE: 12440 -101.157 -205.981 -57.7175 -46.3586 -99.7762 434.531 -72.8693 241.577 154.021 PRESSAVG: 12440 48.2881 60.5375 -80.5662 77.7459 -36.6496 108.745 -54.8457 99.8949 -21.2096 GPRESSAVG: 12440 43.2076 47.2825 -81.2134 73.418 -35.864 114.55 -58.3178 88.3903 -15.8432 TIMING: 12440 CPU: 39.1865, 0.00307125/step Wall: 39.1865, 0.00307126/step, 0.41595 hours remaining, 232.136719 MB of memory in use. ENERGY: 12440 4000.3597 20512.5667 15048.7148 249.3608 -202580.3078 2959.9142 117.6896 0.0000 52169.8832 -107521.8187 299.8210 -159691.7020 -107151.7169 299.2432 -43.7512 -15.6377 768596.3724 -3.1904 -2.8332 PRESSURE: 12480 -108.235 -168.824 135.1 -172.306 38.1285 36.7905 117.358 1.89863 -95.8842 GPRESSURE: 12480 -193.658 -154.537 188.201 -110.686 67.1623 13.6705 2.43905 -46.3458 40.1762 PRESSAVG: 12480 -3.73226 -88.7923 32.1305 -76.0025 -48.9919 -21.6113 26.0444 -44.9507 5.08399 GPRESSAVG: 12480 -7.09563 -77.2489 30.1903 -68.7862 -43.3404 -28.2752 19.3091 -38.9973 1.23611 TIMING: 12480 CPU: 39.3094, 0.00307329/step Wall: 39.3094, 0.00307329/step, 0.416192 hours remaining, 232.136719 MB of memory in use. ENERGY: 12480 4050.0891 20541.2991 15043.1735 239.9537 -202735.0052 3091.5346 116.7557 0.0000 52102.3752 -107549.8243 299.4331 -159652.1995 -107182.9916 299.4167 -55.3301 -28.7732 768587.3738 -15.8801 -16.4000 PRESSURE: 12520 -268.76 -52.4254 -71.3737 -33.9922 -139.581 -120.98 -127.702 -125.651 -322.944 GPRESSURE: 12520 -132.959 -77.7583 -45.0212 33.6569 -203.759 -203.52 -128.051 -16.0962 -318.418 PRESSAVG: 12520 38.4344 -90.1874 33.311 -87.0342 50.6124 -36.6526 -3.29168 -49.4037 -21.9882 GPRESSAVG: 12520 44.2376 -96.2109 32.0952 -79.2569 45.5548 -33.3579 13.7319 -40.8767 -21.1381 TIMING: 12520 CPU: 39.4327, 0.00308256/step Wall: 39.4327, 0.00308256/step, 0.417412 hours remaining, 232.257812 MB of memory in use. ENERGY: 12520 3987.4985 20627.0693 15078.8229 248.3774 -202203.2244 2673.6632 102.3989 0.0000 51907.4341 -107577.9600 298.3127 -159485.3941 -107213.6472 298.7566 -243.7618 -218.3788 768746.0065 22.3529 22.8848 PRESSURE: 12560 -108.872 34.5311 -25.3952 79.481 185.29 2.75764 -127.733 0.332892 -41.314 GPRESSURE: 12560 -50.0315 -1.55001 -13.2852 202.057 189.529 -30.9924 -69.0095 48.8398 -34.5937 PRESSAVG: 12560 45.7314 35.1899 99.1429 65.7383 -38.4449 58.4507 25.2412 52.2751 -6.45731 GPRESSAVG: 12560 45.5497 33.486 94.3423 63.0499 -37.1148 58.8674 12.2225 32.4482 -9.57087 TIMING: 12560 CPU: 39.5545, 0.00304453/step Wall: 39.5545, 0.00304453/step, 0.412229 hours remaining, 232.328125 MB of memory in use. ENERGY: 12560 4038.5773 20537.2330 15070.3937 221.6722 -202925.9618 3178.1832 112.3196 0.0000 52192.6458 -107574.9371 299.9519 -159767.5829 -107205.1604 299.0626 11.7015 34.9678 768228.4366 0.2764 -0.3787 PRESSURE: 12600 -217.225 -16.3964 116.569 72.5791 -153.63 222.22 -23.9421 200.928 151.952 GPRESSURE: 12600 -107.608 -122.125 112.909 148.74 -100.57 196.086 -94.5156 199.917 86.9209 PRESSAVG: 12600 34.0307 -9.91205 39.2602 48.4189 62.6211 6.64475 -91.0341 10.4006 -38.5929 GPRESSAVG: 12600 33.7737 -24.19 46.4784 54.0809 63.6467 5.70007 -85.1985 20.4569 -38.0813 TIMING: 12600 CPU: 39.6762, 0.00304306/step Wall: 39.6762, 0.00304306/step, 0.411997 hours remaining, 232.328125 MB of memory in use. ENERGY: 12600 4041.6815 20355.4606 15085.2085 239.4538 -202743.5471 3175.6891 118.7612 0.0000 52072.3883 -107654.9042 299.2607 -159727.2925 -107297.4318 298.9792 -72.9676 -40.4190 767335.1784 19.3529 19.7797 PRESSURE: 12640 -368.792 -97.9417 172.083 23.8757 97.1159 16.3868 56.3843 -74.3789 -144.473 GPRESSURE: 12640 -340.848 -78.8486 260.864 44.614 149.431 62.2089 31.7745 -99.2438 -146.647 PRESSAVG: 12640 -95.9528 -112.74 181.058 -6.07397 44.9101 -50.0189 49.8759 -116.535 50.4968 GPRESSAVG: 12640 -97.5269 -99.5053 179.663 -13.199 43.5255 -51.667 43.7579 -118.905 52.4796 TIMING: 12640 CPU: 39.7992, 0.00307509/step Wall: 39.7992, 0.00307509/step, 0.416299 hours remaining, 232.328125 MB of memory in use. ENERGY: 12640 4017.4512 20511.4321 14963.6303 265.2576 -202410.5671 2924.4421 120.9757 0.0000 52055.2429 -107552.1352 299.1622 -159607.3781 -107191.9369 300.0318 -138.7165 -112.6880 768958.1214 -0.1820 -0.5073 PRESSURE: 12680 -189.602 13.7367 81.4087 123.203 -155.247 48.8788 59.975 -54.843 -282.54 GPRESSURE: 12680 -144.214 72.4085 79.5469 148.935 -147.279 95.4971 -22.4696 -131.592 -244.482 PRESSAVG: 12680 -89.9223 -43.2141 -14.3523 79.3187 65.7005 15.9338 -80.2397 -75.9359 -24.8569 GPRESSAVG: 12680 -83.7824 -46.169 -3.1917 76.8712 62.592 15.7108 -72.7316 -73.6827 -25.763 TIMING: 12680 CPU: 39.9224, 0.00307833/step Wall: 39.9224, 0.00307833/step, 0.416703 hours remaining, 232.328125 MB of memory in use. ENERGY: 12680 4000.0628 20466.8885 15096.0473 263.6368 -202509.3288 2824.4576 119.9139 0.0000 52056.3498 -107681.9720 299.1686 -159738.3218 -107318.8213 299.5117 -209.1298 -178.6585 768271.7301 -16.3596 -15.6511 PRESSURE: 12720 -339.253 34.3817 158.541 136.722 59.8866 73.149 209.78 2.36526 212.585 GPRESSURE: 12720 -187.892 -34.5703 127.159 97.114 76.1884 63.9123 248.493 -77.1831 122.861 PRESSAVG: 12720 -10.3069 -67.2448 -2.96507 37.3621 -3.72578 108.006 9.67271 22.3896 3.42688 GPRESSAVG: 12720 -17.0241 -63.4669 -5.31506 39.819 5.3701 109.31 3.20473 26.3351 1.40201 TIMING: 12720 CPU: 40.0453, 0.00307445/step Wall: 40.0453, 0.00307445/step, 0.416143 hours remaining, 232.328125 MB of memory in use. ENERGY: 12720 4004.4474 20456.0240 15120.2864 230.1730 -202663.1921 2982.0552 115.1083 0.0000 52140.3460 -107614.7518 299.6513 -159755.0978 -107254.3105 299.5170 -22.2604 3.7192 766618.7183 -3.5353 -3.4173 PRESSURE: 12760 -550.744 -20.4487 -230.058 25.1535 -151.189 174.594 -153.806 145.934 -441.562 GPRESSURE: 12760 -488.748 -14.9963 -112.052 -67.8609 -105.82 130.445 -170.113 134.191 -463.834 PRESSAVG: 12760 4.77211 -12.8439 -17.7304 62.5711 103.06 34.7611 48.78 -12.5689 -10.2584 GPRESSAVG: 12760 8.08738 -12.7317 -16.0275 54.7667 93.1132 35.1857 48.8626 -12.1815 -4.60668 TIMING: 12760 CPU: 40.1685, 0.00307972/step Wall: 40.1685, 0.00307972/step, 0.416824 hours remaining, 232.328125 MB of memory in use. ENERGY: 12760 4008.3071 20459.1551 15027.2479 256.5717 -202521.3482 2865.9957 110.2921 0.0000 52219.5131 -107574.2656 300.1063 -159793.7786 -107209.0578 299.7638 -381.1647 -352.8003 767984.2894 32.5245 32.1980 PRESSURE: 12800 46.3688 -65.4413 -46.1583 -57.1288 -130.944 -261.359 35.142 -194.123 -178.747 GPRESSURE: 12800 49.1189 -16.3359 -94.0551 -44.7876 -135.823 -227.594 -90.5275 -161.754 -83.7985 PRESSAVG: 12800 -52.1859 -3.68287 -128.934 18.9506 94.6798 75.0066 -49.3106 110.331 -18.3729 GPRESSAVG: 12800 -52.69 -3.6231 -133.063 29.9921 101.469 76.1239 -44.7865 100.919 -24.5677 TIMING: 12800 CPU: 40.2917, 0.00308031/step Wall: 40.2917, 0.00308032/step, 0.416869 hours remaining, 232.328125 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: 12800 4026.0648 20314.6488 15081.3012 254.7902 -202523.9822 2927.6212 102.8398 0.0000 52233.0785 -107583.6376 300.1842 -159816.7161 -107211.2429 299.4777 -87.7739 -56.8342 767941.1118 8.0404 8.0703 PRESSURE: 12840 -313.702 105.583 -1.05051 66.931 49.7876 -313.75 6.99722 -300.959 84.2483 GPRESSURE: 12840 -207.585 45.7075 1.17525 147.882 76.9061 -241.191 51.3738 -238.187 22.6216 PRESSAVG: 12840 -51.2879 6.44515 -99.6051 -4.00738 139.39 -158.429 -43.1392 -122.497 6.85747 GPRESSAVG: 12840 -46.0969 12.0577 -95.0176 -9.82552 130.521 -154.565 -49.5571 -118.714 9.72286 TIMING: 12840 CPU: 40.4147, 0.00307498/step Wall: 40.4147, 0.00307498/step, 0.416113 hours remaining, 232.328125 MB of memory in use. ENERGY: 12840 4039.5545 20507.7167 15066.0047 235.2903 -202550.5742 2806.2353 115.7598 0.0000 52232.3103 -107547.7025 300.1798 -159780.0128 -107178.6479 299.4572 -59.8888 -36.0193 769277.1571 31.6534 31.3822 PRESSURE: 12880 -151.089 159.519 -164.474 118.633 98.6257 164.436 -255.943 172.792 72.5806 GPRESSURE: 12880 -110.649 111.715 -177.068 148.146 121.984 65.0586 -277.253 175.972 92.4914 PRESSAVG: 12880 -114.623 15.8855 -13.3614 -27.9199 121.154 -26.1324 -68.9607 -1.43418 37.3006 GPRESSAVG: 12880 -118.263 14.0649 -20.1008 -19.9237 126.833 -31.1109 -65.5409 6.09487 35.912 TIMING: 12880 CPU: 40.5378, 0.00307665/step Wall: 40.5378, 0.00307665/step, 0.416305 hours remaining, 232.328125 MB of memory in use. ENERGY: 12880 4039.6998 20608.7462 14994.0602 239.1351 -202574.7436 2919.7393 115.8855 0.0000 52119.5608 -107537.9167 299.5318 -159657.4775 -107165.7914 299.6552 6.7058 34.6090 768088.2130 14.6104 14.8273 PRESSURE: 12920 -118.699 115.762 26.8382 107.022 1.92224 -91.1241 -40.1487 -88.6715 -313.4 GPRESSURE: 12920 -162.669 182.388 -37.2273 30.0104 104.443 -49.148 -181.252 -50.2072 -304.917 PRESSAVG: 12920 -160.579 50.5769 33.8394 27.7199 59.0011 12.9425 -47.5435 10.9306 -7.62073 GPRESSAVG: 12920 -162.247 41.6394 31.1612 24.9238 59.1792 14.3454 -52.7199 9.86797 -6.25805 TIMING: 12920 CPU: 40.6609, 0.00307745/step Wall: 40.6609, 0.00307745/step, 0.416379 hours remaining, 232.328125 MB of memory in use. ENERGY: 12920 4055.3028 20506.5691 15026.1772 255.7299 -202058.5002 2558.6416 115.5961 0.0000 52027.7500 -107512.7335 299.0042 -159540.4834 -107144.5160 299.1473 -143.3924 -121.0476 769283.7112 -36.3997 -36.4418 PRESSURE: 12960 -34.0844 19.431 152.431 23.9354 -54.7937 -208.498 105.308 -208.534 34.871 GPRESSURE: 12960 43.5303 85.1567 104.339 16.4694 -13.4972 -240.534 172.966 -322.531 -9.74444 PRESSAVG: 12960 -63.7685 92.4561 89.0823 84.3787 -39.2012 -50.9093 43.9546 -51.37 -56.1327 GPRESSAVG: 12960 -66.924 100.867 95.346 74.455 -41.6596 -54.6945 52.2926 -61.7605 -51.6456 TIMING: 12960 CPU: 40.7839, 0.00307498/step Wall: 40.7839, 0.00307498/step, 0.416011 hours remaining, 232.328125 MB of memory in use. ENERGY: 12960 4007.9540 20504.7663 15078.4490 246.6641 -202502.4346 2955.5566 114.7079 0.0000 52094.9123 -107499.4246 299.3902 -159594.3368 -107145.2128 299.3230 -18.0024 6.7629 768222.4864 -53.0341 -53.4097 PRESSURE: 13000 -52.9754 22.1536 -43.8306 82.2399 -140.612 -78.3772 -166.267 -79.5491 69.254 GPRESSURE: 13000 25.4803 57.878 -72.8168 31.9392 -132.134 -54.1607 -132.006 99.4314 74.6706 PRESSAVG: 13000 -1.62533 36.5924 113.878 72.1948 11.4903 40.1403 24.2092 43.7483 25.0187 GPRESSAVG: 13000 2.0009 41.9263 109.271 77.2252 13.2915 43.6729 19.0711 49.7752 21.5862 TIMING: 13000 CPU: 40.9104, 0.00316272/step Wall: 40.9104, 0.00316272/step, 0.427846 hours remaining, 232.328125 MB of memory in use. ENERGY: 13000 4050.6928 20394.8318 15086.7554 248.6988 -202539.0376 2931.5835 108.2589 0.0000 52144.6125 -107573.6039 299.6758 -159718.2163 -107211.9106 300.1606 -41.4446 -10.6611 767935.9903 11.6279 12.2929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 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: 13040 -51.5458 -235.869 172.827 -124.251 -356.371 -28.4763 48.0611 -50.6482 209.538 GPRESSURE: 13040 37.6532 -161.548 215.849 -98.1167 -349.238 -75.9392 -18.8125 -73.5292 182.974 PRESSAVG: 13040 13.0946 -85.9254 212.481 6.67872 -103.851 85.2761 87.3547 74.0649 24.9381 GPRESSAVG: 13040 10.5168 -101.875 213.957 13.9117 -101.494 87.6976 91.0287 73.8226 25.4502 TIMING: 13040 CPU: 41.1149, 0.00511252/step Wall: 41.1149, 0.00511252/step, 0.691553 hours remaining, 232.328125 MB of memory in use. ENERGY: 13040 3981.7476 20626.9605 15018.2615 249.3323 -202488.6729 2753.9652 117.7630 0.0000 52188.7254 -107551.9175 299.9293 -159740.6429 -107178.1532 299.3755 -66.1263 -42.8703 767582.4894 -21.9396 -21.8422 PRESSURE: 13080 -52.1613 80.7436 -191.287 188.413 16.4163 -365.604 -229.166 -390.374 -107.865 GPRESSURE: 13080 -25.6177 159.11 -149.61 171.718 69.8891 -296.683 -299.569 -331.501 -96.0674 PRESSAVG: 13080 60.7689 -52.9872 95.4954 58.3666 -57.7623 -104.669 14.9421 -144.392 -72.4581 GPRESSAVG: 13080 61.2718 -45.3865 94.6324 53.2623 -57.3586 -100.421 17.3436 -149.24 -75.0989 TIMING: 13080 CPU: 41.2385, 0.00308991/step Wall: 41.2385, 0.00308991/step, 0.417928 hours remaining, 232.433594 MB of memory in use. ENERGY: 13080 3926.8674 20568.8495 15103.0499 241.4608 -202905.3883 3162.9783 118.9844 0.0000 52235.1179 -107548.0800 300.1959 -159783.1979 -107187.6253 299.7533 -47.8699 -17.2653 767385.8207 -23.1505 -23.7286 PRESSURE: 13120 -241.763 -59.3142 119.056 35.2197 -530.184 52.6495 115.727 56.4952 89.7525 GPRESSURE: 13120 -194.969 12.5266 72.0318 6.40969 -561.108 148.527 120.811 -15.0953 158.042 PRESSAVG: 13120 -106.476 -74.3576 -10.8796 20.1911 -12.5218 -42.3516 -20.4301 -54.2965 49.4451 GPRESSAVG: 13120 -107.529 -72.9931 -16.0484 12.5355 -12.8991 -51.1201 -26.6728 -37.1405 50.1645 TIMING: 13120 CPU: 41.3614, 0.0030732/step Wall: 41.3614, 0.00307319/step, 0.415633 hours remaining, 232.433594 MB of memory in use. ENERGY: 13120 4050.7419 20401.8495 15061.6247 244.9907 -202400.3236 2894.7668 116.5621 0.0000 52103.2766 -107526.5113 299.4382 -159629.7878 -107166.1792 299.5771 -227.3982 -199.3450 769559.0685 -23.1841 -23.4214 PRESSURE: 13160 -157.892 89.4929 -25.0172 140.713 -98.2879 -77.0291 -48.9338 -55.8178 53.8678 GPRESSURE: 13160 -160.019 -4.73459 -3.39101 119.183 -76.7185 -58.3925 -183.942 32.8533 99.5669 PRESSAVG: 13160 -104.597 -94.4147 -63.2391 -15.1721 115.878 -26.2619 -88.3354 -5.16443 31.7423 GPRESSAVG: 13160 -109.125 -98.383 -63.2263 -5.23562 121.283 -27.8221 -94.5289 -7.53561 29.5881 TIMING: 13160 CPU: 41.4845, 0.0030764/step Wall: 41.4845, 0.0030764/step, 0.416032 hours remaining, 232.433594 MB of memory in use. ENERGY: 13160 4052.5659 20414.7828 15111.4146 249.3487 -202587.9399 3110.6345 126.4040 0.0000 51948.6906 -107574.0988 298.5498 -159522.7894 -107215.2022 299.5597 -67.4373 -45.7235 767925.4985 14.3410 13.9152 PRESSURE: 13200 11.742 -143.593 -30.8885 -110.813 62.5073 24.9207 -87.3002 74.7692 -135.252 GPRESSURE: 13200 41.4993 -58.986 -45.8136 -82.0522 94.6875 74.8432 -113.886 104.404 -118.652 PRESSAVG: 13200 76.0257 1.29941 -49.4144 40.8485 -11.9937 -5.77034 -80.4846 25.1629 18.3492 GPRESSAVG: 13200 82.8754 10.5506 -44.6483 39.3805 -18.7984 4.54316 -67.8283 7.26329 20.0804 TIMING: 13200 CPU: 41.6086, 0.00310287/step Wall: 41.6086, 0.00310287/step, 0.419577 hours remaining, 232.433594 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: 13200 3954.2091 20567.9248 15006.3000 236.9057 -202702.1911 2837.2896 123.0400 0.0000 52368.1778 -107608.3442 300.9606 -159976.5220 -107242.5084 300.1381 -20.3343 5.8450 768456.8634 27.4604 28.0525 PRESSURE: 13240 -113.813 129.925 -160.742 124.186 -412.236 -143.529 -164.652 -146.281 -279.348 GPRESSURE: 13240 -169.545 25.5989 -223.408 110.362 -362.128 -161.723 -42.1196 -153.765 -224.073 PRESSAVG: 13240 -17.2617 -8.40017 0.160978 4.11892 63.365 3.85477 -39.723 33.1701 1.9758 GPRESSAVG: 13240 -21.7137 -13.278 -4.52795 -1.52335 67.749 -3.60983 -46.7453 40.4718 -0.725496 TIMING: 13240 CPU: 41.7325, 0.00309747/step Wall: 41.7325, 0.00309747/step, 0.418813 hours remaining, 232.433594 MB of memory in use. ENERGY: 13240 3983.9484 20642.6021 15039.8764 237.1224 -202739.7055 2914.2243 119.3437 0.0000 52182.8551 -107619.7331 299.8956 -159802.5882 -107251.9370 300.4574 -268.4657 -251.9152 768747.7623 16.0264 15.1033 PRESSURE: 13280 -198.678 -58.2604 41.2308 -107.909 -47.9454 -41.1345 61.4446 -57.6264 -251.469 GPRESSURE: 13280 -166.829 32.0754 11.5442 -100.647 -22.8022 6.49677 41.6136 -29.1745 -210.445 PRESSAVG: 13280 5.96578 -0.586164 -28.3014 -27.5567 -101.013 -63.4367 -11.5677 -81.6124 27.9013 GPRESSAVG: 13280 11.3291 0.409812 -27.6441 -28.0726 -111.118 -57.7859 -10.5144 -74.0346 33.6778 TIMING: 13280 CPU: 41.8562, 0.00309267/step Wall: 41.8562, 0.00309267/step, 0.418129 hours remaining, 232.433594 MB of memory in use. ENERGY: 13280 3929.8869 20470.7137 15048.2282 234.2938 -202647.5435 2876.1872 106.0858 0.0000 52260.2661 -107721.8817 300.3405 -159982.1478 -107347.2209 299.2949 -166.0310 -133.3587 768184.0300 -22.3819 -22.0371 PRESSURE: 13320 523.61 -9.58277 164.636 -39.4925 277.968 -144.281 185.484 -176.336 395.881 GPRESSURE: 13320 425.316 -7.01502 197.539 -40.2161 322.208 -181.185 73.9824 -90.1502 513.962 PRESSAVG: 13320 135.707 23.0419 -35.9567 -26.315 112.197 -35.8095 -9.84829 -50.6125 27.0306 GPRESSAVG: 13320 130.915 18.7476 -42.5647 -14.757 117.846 -43.101 3.86854 -61.864 23.904 TIMING: 13320 CPU: 41.9801, 0.00309816/step Wall: 41.9801, 0.00309816/step, 0.418837 hours remaining, 232.433594 MB of memory in use. ENERGY: 13320 3960.8525 20498.6861 15019.5607 235.8945 -203601.2983 3867.7579 108.7051 0.0000 52057.8113 -107852.0301 299.1770 -159909.8414 -107494.7045 299.5267 399.1530 420.4950 767207.4638 91.6448 90.8883 PRESSURE: 13360 12.2782 -186.935 9.13574 -183.433 72.2773 -31.2953 37.4356 -39.6935 -608.558 GPRESSURE: 13360 136.383 -83.4193 -116.596 -230.892 60.2317 45.5325 85.1658 -24.1599 -633.646 PRESSAVG: 13360 22.612 -29.1405 53.4254 -42.6227 -75.8565 -48.4434 71.0828 -76.6058 28.742 GPRESSAVG: 13360 26.0721 -32.6284 59.1557 -47.0443 -72.5216 -48.7741 55.7718 -69.7354 22.1289 TIMING: 13360 CPU: 42.1034, 0.00308245/step Wall: 42.1034, 0.00308245/step, 0.416678 hours remaining, 232.433594 MB of memory in use. ENERGY: 13360 4013.1868 20554.2975 15003.8427 241.8387 -203002.1364 3101.3263 109.6489 0.0000 52052.3993 -107925.5963 299.1459 -159977.9956 -107557.5037 299.1518 -174.6676 -145.6771 768104.8909 -8.1675 -8.1069 PRESSURE: 13400 116.407 49.7402 83.1852 103.215 -133.533 66.5345 109.681 45.9341 78.5878 GPRESSURE: 13400 64.9417 3.84267 104.927 175.834 -56.7221 132.393 136.637 98.9587 133.311 PRESSAVG: 13400 21.7008 -74.9822 -92.9673 -43.887 -29.2669 115.549 -65.458 96.0782 -81.4805 GPRESSAVG: 13400 20.6001 -69.3842 -86.8851 -43.8837 -32.274 120.136 -54.875 93.1563 -78.4333 TIMING: 13400 CPU: 42.2272, 0.00309486/step Wall: 42.2272, 0.00309486/step, 0.418322 hours remaining, 232.433594 MB of memory in use. ENERGY: 13400 3977.0181 20432.8161 15094.5721 249.5403 -203225.2117 3151.8748 107.3746 0.0000 52287.2306 -107924.7851 300.4954 -160212.0157 -107548.3894 299.6113 20.4874 47.1767 768052.4164 -29.6822 -30.0358 PRESSURE: 13440 -252.509 -84.5355 -17.899 8.99304 -139.3 -8.05187 -0.331474 -40.1643 304.816 GPRESSURE: 13440 -227.739 -115.322 46.6624 -4.70278 -50.0772 21.1003 -128.13 -52.5575 280.245 PRESSAVG: 13440 -1.28888 -48.4326 147.811 35.263 40.3521 -8.57891 172.425 -32.0405 -5.5379 GPRESSAVG: 13440 -1.42983 -51.187 139.874 34.2092 37.7807 -11.6798 166.565 -27.3141 -2.19958 TIMING: 13440 CPU: 42.3506, 0.0030831/step Wall: 42.3506, 0.0030831/step, 0.416698 hours remaining, 232.433594 MB of memory in use. ENERGY: 13440 4012.5371 20415.4608 15064.4025 241.1771 -202897.7758 3044.7421 104.2616 0.0000 52050.4056 -107964.7890 299.1344 -160015.1947 -107602.1182 299.0811 -28.9977 0.8095 768904.7309 11.1751 11.3838 PRESSURE: 13480 22.1342 -148.257 -207.881 -60.4695 191.652 50.1627 -158.379 85.0002 -242.364 GPRESSURE: 13480 22.0254 -50.0646 -178.239 3.82468 210.829 123.64 -192.677 67.6737 -184.819 PRESSAVG: 13480 38.2094 -113.073 0.79196 -22.326 8.4441 42.2106 22.9165 38.146 -15.7997 GPRESSAVG: 13480 35.0547 -110.464 -1.73182 -24.3339 10.1073 40.5042 15.246 30.2931 -14.6137 TIMING: 13480 CPU: 42.474, 0.00308649/step Wall: 42.474, 0.00308649/step, 0.417122 hours remaining, 232.433594 MB of memory in use. ENERGY: 13480 4032.2640 20499.2212 15042.8781 239.4865 -203294.7549 3263.4428 104.4219 0.0000 52233.1818 -107879.8585 300.1848 -160113.0403 -107520.7036 298.7382 -9.5259 16.0116 768369.9214 10.2846 10.1828 PRESSURE: 13520 -46.8707 90.9984 -163.08 125.891 65.0987 -233.226 -54.7487 -178.686 -281.68 GPRESSURE: 13520 76.8619 17.0885 -176.448 108.262 84.3626 -307.526 -44.2023 -245.074 -347.231 PRESSAVG: 13520 -83.1301 26.2406 -143.947 84.3724 28.798 -85.8249 -48.9395 -47.8202 1.09108 GPRESSAVG: 13520 -76.5192 17.0643 -138.719 87.5782 24.3638 -78.584 -33.7392 -49.4089 -0.175451 TIMING: 13520 CPU: 42.5971, 0.00307759/step Wall: 42.5971, 0.00307759/step, 0.415885 hours remaining, 232.433594 MB of memory in use. ENERGY: 13520 3947.6338 20564.1763 15050.9680 248.2871 -203176.0417 3005.2852 108.4474 0.0000 52375.5027 -107875.7413 301.0027 -160251.2440 -107518.0836 299.1336 -87.8173 -62.0020 767919.6491 -17.7470 -17.4436 PRESSURE: 13560 89.6824 -77.2549 -118.527 -69.6703 -280.19 -70.5928 -62.8641 95.7618 7.33804 GPRESSURE: 13560 134.52 -8.96782 -165.162 60.9356 -267.394 -86.0404 20.02 181.228 18.2071 PRESSAVG: 13560 25.1115 -35.9364 -101.383 -17.1395 28.3722 -126.412 -17.8355 -7.26609 -43.1019 GPRESSAVG: 13560 20.0753 -23.9947 -94.2808 -17.5658 33.2017 -133.123 -26.4098 -0.582089 -42.4365 TIMING: 13560 CPU: 42.7202, 0.00307638/step Wall: 42.7202, 0.00307638/step, 0.415687 hours remaining, 232.433594 MB of memory in use. ENERGY: 13560 4055.6381 20634.0788 15006.3810 244.9430 -202923.1493 2983.4727 116.7214 0.0000 52118.8671 -107763.0471 299.5278 -159881.9142 -107405.1242 299.9038 -61.0566 -38.2223 767043.3421 3.4606 3.6135 PRESSURE: 13600 75.7777 -243.523 132.231 -266.75 543.275 -202.735 180.562 -59.1881 317.761 GPRESSURE: 13600 73.8164 -120.361 154.017 -328.497 508.443 -205.006 39.9234 -68.2201 437.273 PRESSAVG: 13600 -139.88 -68.5716 -47.0083 -73.662 -10.3753 -107.676 12.3786 49.9328 -17.2541 GPRESSAVG: 13600 -137.518 -68.5797 -59.1011 -71.1199 -14.4037 -107.944 12.2269 58.9024 -14.2274 TIMING: 13600 CPU: 42.8444, 0.00310537/step Wall: 42.8444, 0.00310537/step, 0.41957 hours remaining, 232.433594 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: 13600 3897.0723 20579.3902 15045.0303 253.4154 -202882.3191 3231.2946 111.6457 0.0000 52061.5614 -107702.9093 299.1985 -159764.4707 -107338.0056 299.9650 312.2711 339.8441 765627.1327 -55.8365 -55.3829 PRESSURE: 13640 83.7907 353.124 -75.3465 326.81 17.6432 -96.7785 -51.4985 -5.53606 61.0403 GPRESSURE: 13640 89.3124 334.643 -67.2178 194.878 123.235 -119.48 22.4823 -17.9368 33.2317 PRESSAVG: 13640 163.905 31.237 93.8966 -2.38326 105.415 -163.202 124.131 -22.2107 43.9918 GPRESSAVG: 13640 164.803 30.3593 98.4696 -17.3839 106.527 -158.307 125.89 -36.0024 40.6286 TIMING: 13640 CPU: 42.9679, 0.00308694/step Wall: 42.9679, 0.00308694/step, 0.417045 hours remaining, 232.433594 MB of memory in use. ENERGY: 13640 4100.1202 20454.4690 15079.8273 252.7494 -202810.2580 2973.7350 106.2772 0.0000 52147.4552 -107695.6246 299.6921 -159843.0799 -107336.5883 300.0473 54.1581 81.9264 765831.3325 104.4371 103.9864 PRESSURE: 13680 137.365 46.4386 -16.4506 33.5035 -390.823 119.438 -9.46887 73.8602 5.90032 GPRESSURE: 13680 145.991 72.8245 12.7759 43.6754 -298.369 104.712 15.3608 -108.91 -24.8451 PRESSAVG: 13680 12.4267 33.5856 -87.8469 11.51 -49.2818 -92.2797 -63.064 -81.4231 51.8607 GPRESSAVG: 13680 8.21684 37.8328 -73.8823 15.3976 -42.6979 -91.0202 -66.7849 -84.7279 51.4978 TIMING: 13680 CPU: 43.091, 0.00307858/step Wall: 43.091, 0.00307858/step, 0.415882 hours remaining, 232.433594 MB of memory in use. ENERGY: 13680 4105.9659 20309.2519 15082.2164 249.1671 -202927.4183 2902.2305 111.5912 0.0000 52468.3802 -107698.6152 301.5365 -160166.9954 -107323.2954 299.6837 -82.5191 -59.0745 765993.9594 5.0019 5.6722 PRESSURE: 13720 -77.9253 245.338 -173.411 275.266 -200.033 208.099 -268.698 106.359 -395.777 GPRESSURE: 13720 -110.224 180.012 -215.336 249.129 -120.062 263.328 -199.226 95.0897 -351.362 PRESSAVG: 13720 103.591 26.5694 -64.9317 33.5015 -64.5441 173.116 -111.952 86.585 38.4564 GPRESSAVG: 13720 105.033 20.4262 -69.1701 37.2602 -64.509 163.355 -106.954 99.7908 37.3684 TIMING: 13720 CPU: 43.2142, 0.00307918/step Wall: 43.2142, 0.00307918/step, 0.415929 hours remaining, 232.433594 MB of memory in use. ENERGY: 13720 4077.3952 20515.9384 14997.0838 237.2711 -203076.4940 3392.7600 117.4649 0.0000 52020.4328 -107718.1478 298.9621 -159738.5806 -107356.9897 300.3115 -224.5782 -193.8824 766998.7562 25.8343 25.9642 PRESSURE: 13760 -405.364 -66.4443 -28.0478 -1.8544 -196.861 82.484 -131.59 -5.95543 110.984 GPRESSURE: 13760 -314.28 -63.9818 38.3679 -20.3288 -276.111 37.4149 -192.52 75.4264 168.565 PRESSAVG: 13760 55.4479 42.9909 51.3661 86.1038 -18.7903 135.548 -52.5118 46.5643 -14.4421 GPRESSAVG: 13760 55.0032 44.9908 43.4774 79.5122 -24.0423 144.163 -60.8384 41.2151 -7.30562 TIMING: 13760 CPU: 43.3383, 0.003102/step Wall: 43.3383, 0.003102/step, 0.418977 hours remaining, 232.433594 MB of memory in use. ENERGY: 13760 3992.1385 20543.3616 15084.5024 235.7371 -202742.7420 2800.2166 114.7130 0.0000 52217.3302 -107754.7424 300.0937 -159972.0726 -107388.0831 299.7948 -163.7471 -140.6089 767561.9909 7.4052 7.8851 PRESSURE: 13800 -33.2098 34.114 157.699 105.872 -83.3159 -74.0878 47.5382 -69.3757 -473.637 GPRESSURE: 13800 0.491772 -44.1472 126.708 123.54 -41.9614 -58.2222 -15.3242 -70.9358 -455.982 PRESSAVG: 13800 9.92436 -45.7883 87.5838 22.3713 -37.4202 118.354 -30.4701 79.3465 -87.0158 GPRESSAVG: 13800 10.5056 -54.4959 94.2345 33.5866 -31.0802 111.16 -22.9767 78.7635 -94.0529 TIMING: 13800 CPU: 43.4611, 0.00307081/step Wall: 43.4611, 0.00307081/step, 0.41473 hours remaining, 232.433594 MB of memory in use. ENERGY: 13800 4019.8957 20568.9241 15004.3955 273.1908 -202647.0415 2809.3395 111.0502 0.0000 52061.7954 -107798.4503 299.1999 -159860.2457 -107451.0986 300.2575 -196.7208 -165.8173 768877.4389 -38.1705 -38.2092 PRESSURE: 13840 10.7956 -157.268 -224.685 -85.7428 -75.4452 -162.672 -250.23 -123.251 210.454 GPRESSURE: 13840 -40.7889 -167.492 -165.539 -20.3796 51.856 -157.412 -252.141 -284.738 226.381 PRESSAVG: 13840 -7.16085 -59.711 86.2654 11.8374 -44.0308 -65.8494 22.1042 -36.865 57.0914 GPRESSAVG: 13840 -5.13506 -56.564 83.5091 17.5866 -41.9867 -60.853 20.3444 -37.302 54.6939 TIMING: 13840 CPU: 43.5843, 0.00307958/step Wall: 43.5843, 0.00307958/step, 0.41588 hours remaining, 232.433594 MB of memory in use. ENERGY: 13840 3930.6415 20438.6702 15016.4100 251.8731 -202623.9851 2978.9324 102.6287 0.0000 52171.7591 -107733.0701 299.8318 -159904.8292 -107366.8832 299.5848 48.6015 79.1495 769097.9777 1.9666 2.5240 PRESSURE: 13880 -55.6459 58.1232 132.776 101.114 -210.33 65.695 135.147 53.5261 -441.007 GPRESSURE: 13880 25.0056 137.442 140.422 86.3125 -232.145 44.7198 34.6479 112.515 -429.775 PRESSAVG: 13880 -37.473 -25.6065 50.2911 30.23 -56.854 -91.3653 41.2051 -78.9737 -21.6395 GPRESSAVG: 13880 -38.5315 -22.0374 53.5622 30.1148 -63.3716 -85.9542 43.9523 -71.8245 -14.7546 TIMING: 13880 CPU: 43.7073, 0.00307665/step Wall: 43.7073, 0.00307665/step, 0.41545 hours remaining, 232.433594 MB of memory in use. ENERGY: 13880 4023.0641 20543.1793 15047.6080 255.2435 -202335.9602 2727.5134 110.2425 0.0000 51899.4668 -107729.6427 298.2669 -159629.1095 -107372.4905 298.6477 -235.6611 -212.3047 770240.9995 -38.6555 -38.8859 PRESSURE: 13920 -45.3226 -59.6911 -194.792 -39.9024 111.791 -272.535 -275.851 -285.573 -202.371 GPRESSURE: 13920 -80.4113 -144.117 -203.955 -107.713 122.483 -294.567 -157.88 -203.842 -101.912 PRESSAVG: 13920 -53.8809 0.307507 16.2045 37.246 -66.9807 22.6037 -20.3877 11.5554 -5.01344 GPRESSAVG: 13920 -54.6615 -5.15345 23.4018 22.2704 -64.9812 11.8576 -28.4743 8.93622 -5.49578 TIMING: 13920 CPU: 43.8302, 0.00307118/step Wall: 43.8302, 0.00307118/step, 0.414678 hours remaining, 232.433594 MB of memory in use. ENERGY: 13920 3917.4320 20509.1491 15074.8205 261.5180 -202905.6885 3152.5073 107.5715 0.0000 52134.2577 -107748.4326 299.6163 -159882.6903 -107384.7905 298.9285 -45.3011 -19.9466 768876.8105 -41.9583 -41.7128 PRESSURE: 13960 -60.4821 -159.066 35.9475 -138.64 -29.746 146.892 -94.3628 150.9 323.164 GPRESSURE: 13960 -10.5598 -46.1126 24.0973 -21.6608 81.1847 118.421 -99.531 127.732 229.81 PRESSAVG: 13960 13.5433 42.6065 129.782 53.3616 16.6612 35.8441 17.9666 18.2003 95.2835 GPRESSAVG: 13960 12.6116 40.8669 115.239 70.8511 21.0222 41.1495 19.5965 22.7523 89.5701 TIMING: 13960 CPU: 43.9527, 0.00306337/step Wall: 43.9527, 0.00306337/step, 0.413589 hours remaining, 232.433594 MB of memory in use. ENERGY: 13960 3984.7168 20429.2350 15103.4911 246.5096 -203046.0745 3243.5777 101.7931 0.0000 52254.0900 -107682.6610 300.3050 -159936.7510 -107315.8181 299.1901 77.6454 100.1449 768673.6665 41.8294 41.0680 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 57.5454 115.546 41.4985 144.475 736.261 -45.9773 -94.0546 -58.1713 187.502 GPRESSURE: 14000 94.969 182.505 -35.3042 161.407 678.697 -27.0915 -11.9263 14.6582 297.72 PRESSAVG: 14000 -106.196 -31.661 168.053 -0.766276 94.1974 22.5078 36.5363 20.9921 -66.7065 GPRESSAVG: 14000 -107.606 -23.7016 172.587 -12.4951 87.7157 22.6305 39.9664 12.1213 -59.2822 TIMING: 14000 CPU: 44.1159, 0.00407938/step Wall: 44.1159, 0.00407937/step, 0.550716 hours remaining, 232.433594 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: 14000 3928.8135 20385.6854 15018.6068 241.1888 -202567.6318 3018.1582 113.4527 0.0000 52188.2759 -107673.4506 299.9267 -159861.7265 -107314.1782 299.9606 327.1028 357.1288 768388.3205 -26.2350 -26.3907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 PRESSURE: 14040 607.578 -5.586 109.892 13.7576 19.1472 51.4676 20.0313 -15.2206 355.175 GPRESSURE: 14040 566.81 -20.6035 74.0388 81.7671 189.182 38.6254 22.9762 -30.6321 296.501 PRESSAVG: 14040 -21.3369 -84.9696 129.015 -53.5077 53.7956 96.9202 9.8926 49.5252 13.1387 GPRESSAVG: 14040 -20.7459 -86.9697 138.833 -53.8295 59.7418 92.5911 2.60212 58.814 6.83551 TIMING: 14040 CPU: 44.2408, 0.00312171/step Wall: 44.2408, 0.00312171/step, 0.421396 hours remaining, 232.433594 MB of memory in use. ENERGY: 14040 3995.8832 20657.0410 15047.4185 233.1910 -202897.3372 3231.0834 109.6792 0.0000 52018.1557 -107604.8851 298.9491 -159623.0408 -107239.0644 299.4456 327.3001 350.8308 768656.8630 15.1991 15.2771 PRESSURE: 14080 -54.356 58.3333 -214.064 36.8361 187.669 -0.595224 -222.449 -18.1277 351.521 GPRESSURE: 14080 -15.0166 6.76241 -258.171 -63.0001 250.646 -91.0618 -125.234 -28.9407 326.003 PRESSAVG: 14080 14.5553 10.0077 -18.2441 6.35019 -25.3934 93.7631 -70.8152 45.5634 27.9237 GPRESSAVG: 14080 14.394 4.74339 -27.7035 5.30581 -30.4627 97.6187 -66.1616 33.8331 32.0564 TIMING: 14080 CPU: 44.3632, 0.0030597/step Wall: 44.3632, 0.00305969/step, 0.412991 hours remaining, 232.433594 MB of memory in use. ENERGY: 14080 4013.7959 20586.3366 15088.9688 239.3395 -202903.9587 3129.3627 110.8100 0.0000 52154.2763 -107581.0689 299.7313 -159735.3452 -107215.1077 299.2843 161.6113 187.2108 769680.6993 5.6952 5.3292 PRESSURE: 14120 -354.739 22.3391 -189.539 48.9945 -457.524 48.003 -146.927 73.764 -393.002 GPRESSURE: 14120 -354.741 107.202 -181.236 97.5177 -304.745 127.338 -115.382 56.2692 -465.861 PRESSAVG: 14120 50.4976 -75.7322 -91.1132 -73.6118 102.485 76.0887 -65.0395 87.9596 20.9663 GPRESSAVG: 14120 52.4375 -71.978 -97.7164 -68.9592 105.999 82.0586 -59.1797 94.6437 16.3017 TIMING: 14120 CPU: 44.4856, 0.00306032/step Wall: 44.4856, 0.00306032/step, 0.413042 hours remaining, 232.433594 MB of memory in use. ENERGY: 14120 4066.9757 20681.1722 14988.1495 234.2004 -202780.8448 2885.2781 115.4358 0.0000 52263.3169 -107546.3161 300.3580 -159809.6330 -107187.4908 299.7310 -401.7550 -375.1158 769850.1088 57.9831 58.2461 PRESSURE: 14160 227.704 -52.9047 57.7514 -2.82233 117.559 50.0389 70.5853 128.132 -84.3887 GPRESSURE: 14160 227.901 -73.6283 19.9102 29.6056 100.297 -37.613 103.976 190.065 1.91206 PRESSAVG: 14160 21.3781 -11.4547 -150.495 22.2645 58.1086 -70.7726 -119.589 -12.8662 -12.4633 GPRESSAVG: 14160 17.8365 -13.6259 -140.151 18.8036 51.7727 -83.434 -132.392 -5.4162 -3.9576 TIMING: 14160 CPU: 44.6087, 0.00307742/step Wall: 44.6087, 0.00307742/step, 0.415315 hours remaining, 232.433594 MB of memory in use. ENERGY: 14160 3980.8980 20505.1919 15103.7580 213.2867 -202652.9296 3016.7050 118.1360 0.0000 52156.3917 -107558.5622 299.7435 -159714.9539 -107198.1481 299.4224 86.9579 110.0368 769110.6946 22.3411 21.8839 PRESSURE: 14200 -3.5976 -384.994 -287.124 -300.2 -189.614 -208.328 -270.926 -132.674 -85.8116 GPRESSURE: 14200 -2.53952 -333.049 -275.784 -253.957 -110.549 -253.633 -319.103 -167.112 -64.2589 PRESSAVG: 14200 -60.3218 -248.275 45.9337 -178.858 63.6949 -34.1462 61.8879 47.5858 19.2411 GPRESSAVG: 14200 -61.3239 -252.563 38.5736 -170.711 68.3833 -27.4496 65.1025 37.0447 15.9178 TIMING: 14200 CPU: 44.7315, 0.00307152/step Wall: 44.7315, 0.00307151/step, 0.414484 hours remaining, 232.433594 MB of memory in use. ENERGY: 14200 4014.2220 20610.3123 15118.7897 254.2825 -202819.8753 3030.1211 105.5403 0.0000 52163.3769 -107523.2304 299.7836 -159686.6074 -107154.1332 299.5771 -93.0076 -59.1157 768685.3478 7.5381 7.6591 PRESSURE: 14240 -243.146 39.679 -50.8595 74.0114 -282.738 -75.1397 -33.7313 9.66136 -20.4156 GPRESSURE: 14240 -179.219 -15.3991 -55.7315 72.4257 -258.443 -163.401 3.33354 -81.9204 -38.882 PRESSAVG: 14240 71.2106 -104.124 -79.5413 -42.5519 -128.257 -158.343 -53.7658 -78.1382 -5.50548 GPRESSAVG: 14240 77.2638 -96.3041 -76.6376 -42.061 -127.346 -154.925 -45.2185 -75.4612 -11.1987 TIMING: 14240 CPU: 44.8542, 0.00306697/step Wall: 44.8542, 0.00306698/step, 0.413837 hours remaining, 232.433594 MB of memory in use. ENERGY: 14240 3928.6291 20687.8675 15061.1992 254.4738 -202414.0738 2761.9757 104.5020 0.0000 52242.6213 -107372.8053 300.2391 -159615.4266 -106998.2740 300.0975 -182.1001 -158.8480 769116.2658 -20.8507 -20.4270 PRESSURE: 14280 -289.29 -200.802 -130.709 -146.728 -170.378 185.212 -181.286 270.057 -567.412 GPRESSURE: 14280 -279.84 -167.009 -119.63 -188.067 -96.1206 211.108 -74.4039 311.947 -562.518 PRESSAVG: 14280 -62.467 -77.1303 -3.04976 -39.0696 -10.8955 -173.558 -27.1706 -85.7073 -30.1785 GPRESSAVG: 14280 -64.2895 -74.7868 -5.28593 -42.6657 -11.8187 -167.894 -24.6367 -96.981 -27.3151 TIMING: 14280 CPU: 44.9771, 0.00307295/step Wall: 44.9771, 0.00307295/step, 0.414609 hours remaining, 232.433594 MB of memory in use. ENERGY: 14280 4047.3049 20632.0892 15047.4757 254.5350 -202382.4904 2748.2559 121.5724 0.0000 52120.6214 -107410.6359 299.5379 -159531.2573 -107056.6827 300.2249 -342.3600 -312.8264 769208.5006 -34.5137 -34.4744 PRESSURE: 14320 -190.104 -61.8412 160.001 -32.1139 38.2073 53.4362 108.767 143.612 137.875 GPRESSURE: 14320 -250.501 -98.4054 211.849 4.38216 118.986 96.2246 155.618 119.119 202.338 PRESSAVG: 14320 90.2554 4.89394 -28.0377 51.4817 -33.5822 0.75669 -75.2314 89.3092 55.261 GPRESSAVG: 14320 91.1294 -3.44463 -23.7084 52.4101 -34.8475 -3.19815 -83.2318 101.706 56.1912 TIMING: 14320 CPU: 45.0998, 0.00306579/step Wall: 45.0998, 0.00306579/step, 0.413609 hours remaining, 232.433594 MB of memory in use. ENERGY: 14320 3933.1167 20601.3834 15097.1313 261.9634 -202455.7536 2810.6075 122.8888 0.0000 52307.2200 -107321.4424 300.6103 -159628.6623 -106962.1176 300.3044 -4.6738 23.6081 768492.8185 37.3114 37.4910 PRESSURE: 14360 -35.2953 10.381 -211.417 19.532 -61.3231 -107.639 -222.241 -57.7172 -206.612 GPRESSURE: 14360 17.9204 66.9919 -272.171 73.7925 -70.9354 -62.2953 -196.333 -46.2465 -156.829 PRESSAVG: 14360 -16.8406 -32.9514 -60.3404 -10.453 -97.4234 42.9288 -94.94 106.405 -109.94 GPRESSAVG: 14360 -18.6689 -35.5128 -66.0314 -12.8136 -97.0962 41.2068 -84.9623 97.0022 -109.687 TIMING: 14360 CPU: 45.2231, 0.00308328/step Wall: 45.2231, 0.00308328/step, 0.415934 hours remaining, 232.433594 MB of memory in use. ENERGY: 14360 3968.9089 20731.2530 15106.1289 241.7426 -202573.1530 2909.1133 108.3157 0.0000 52257.6237 -107250.0669 300.3253 -159507.6906 -106892.6044 300.4497 -101.0769 -69.9480 768623.9320 -74.7346 -75.1506 PRESSURE: 14400 -40.949 -61.5623 165.923 -71.3536 -2.53589 78.1172 146.921 68.9601 -126.297 GPRESSURE: 14400 -102.162 19.273 163.284 -54.1643 21.2345 115.658 -12.6019 119.432 -42.6455 PRESSAVG: 14400 -59.7885 -42.5089 12.3764 -42.3959 -29.4533 73.9287 -6.63482 88.6751 43.2848 GPRESSAVG: 14400 -57.8348 -31.8644 14.0898 -39.62 -26.6855 72.1018 -26.1902 93.804 39.375 TIMING: 14400 CPU: 45.3465, 0.0030861/step Wall: 45.3465, 0.00308609/step, 0.41628 hours remaining, 232.433594 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: 14400 4024.2187 20672.2670 15090.4965 242.4940 -202508.8725 3014.6111 108.7675 0.0000 52105.2800 -107250.7376 299.4498 -159356.0177 -106874.3919 300.1548 -56.5939 -41.1910 768882.9009 -15.3190 -15.0484 PRESSURE: 14440 -403.748 62.9177 -18.8068 -9.66101 -199.701 -82.0608 18.9213 -179.718 190.093 GPRESSURE: 14440 -258.643 66.6557 -83.7388 -64.3499 -228.365 -89.3549 45.6043 -155.351 150.697 PRESSAVG: 14440 -36.4193 32.7419 -117.295 -18.1587 -21.8988 8.79052 -94.4181 -41.1448 0.591303 GPRESSAVG: 14440 -36.6781 26.5552 -115.318 -21.206 -26.8582 14.0773 -79.7429 -43.751 5.61062 TIMING: 14440 CPU: 45.4693, 0.00307035/step Wall: 45.4693, 0.00307035/step, 0.414122 hours remaining, 232.433594 MB of memory in use. ENERGY: 14440 3994.8039 20633.0573 15104.7577 259.3971 -202303.1349 2912.4079 119.2988 0.0000 52132.6705 -107146.7417 299.6072 -159279.4122 -106788.9752 300.3298 -137.7851 -112.1038 769552.3666 -19.2423 -19.3086 PRESSURE: 14480 -408.575 77.2927 -81.1437 -9.20176 -183.26 168.848 -17.4098 89.3349 -279.592 GPRESSURE: 14480 -383.734 -26.4543 -50.3013 58.5694 -114.565 163.333 133.301 -102.653 -279.527 PRESSAVG: 14480 17.6195 55.8754 0.480848 -21.8315 -48.5826 137.313 51.0229 45.8439 -21.1512 GPRESSAVG: 14480 22.1272 53.9478 8.64427 -20.2907 -49.2348 129.023 40.6133 44.1019 -23.3253 TIMING: 14480 CPU: 45.5925, 0.003078/step Wall: 45.5925, 0.003078/step, 0.415119 hours remaining, 232.433594 MB of memory in use. ENERGY: 14480 4043.3089 20523.3887 14986.4374 248.7330 -202427.7074 2855.5622 119.2635 0.0000 52568.3012 -107082.7126 302.1107 -159651.0138 -106717.1255 300.4361 -290.4754 -259.2754 767851.4000 -17.3714 -16.8110 PRESSURE: 14520 -227.594 156.429 -37.4437 99.7616 -215.294 -9.16411 46.8564 -96.2752 -476.905 GPRESSURE: 14520 -141.87 137.821 1.36968 -10.7119 -280.927 -6.50121 -8.32124 -52.3568 -414.527 PRESSAVG: 14520 120.548 -6.69448 -66.2382 -86.5206 -0.899431 17.5786 3.06214 -57.7338 -20.2949 GPRESSAVG: 14520 115.006 -5.18794 -69.434 -79.193 -0.507878 22.7174 12.0303 -54.6115 -15.581 TIMING: 14520 CPU: 45.7155, 0.00307657/step Wall: 45.7155, 0.00307657/step, 0.414892 hours remaining, 232.433594 MB of memory in use. ENERGY: 14520 4113.8822 20561.2349 15082.9361 238.5404 -202576.8882 2818.7694 119.0315 0.0000 52594.5501 -107047.9436 302.2616 -159642.4937 -106675.1577 301.2959 -306.5977 -279.1080 769175.9074 33.1177 32.9724 PRESSURE: 14560 -80.6025 35.6934 -97.017 46.3685 131.038 -24.1746 12.1367 -89.3845 -306.939 GPRESSURE: 14560 -108.176 47.1042 -56.4195 57.5832 177.976 -64.3846 -124.623 -123.935 -248.064 PRESSAVG: 14560 -67.9744 7.67981 26.4629 -12.7805 31.3613 5.44622 125.359 -85.6633 84.6529 GPRESSAVG: 14560 -65.9708 3.18356 32.0183 -23.0701 34.2318 9.73046 115.056 -89.1174 81.3559 TIMING: 14560 CPU: 45.8388, 0.00308193/step Wall: 45.8388, 0.00308193/step, 0.415581 hours remaining, 232.433594 MB of memory in use. ENERGY: 14560 4007.8236 20520.6626 15048.9170 222.1658 -203002.2052 3206.2585 119.0007 0.0000 52721.4982 -107155.8788 302.9912 -159877.3770 -106776.2012 301.5568 -85.5012 -59.4212 769245.8706 16.0133 16.5389 PRESSURE: 14600 102.739 -26.2942 -269.085 46.9548 -238.233 -103.925 -173.733 -108.529 524.679 GPRESSURE: 14600 101.944 -63.5231 -274.565 65.1405 -177.092 -151.64 -81.631 -159.516 556.656 PRESSAVG: 14600 54.3168 -71.4536 -100.782 -30.5228 55.1203 -56.0239 2.31071 -92.1025 -3.62448 GPRESSAVG: 14600 55.5274 -68.0848 -107.695 -26.3634 58.2067 -56.1012 8.48583 -91.0238 -6.62936 TIMING: 14600 CPU: 45.9613, 0.00306253/step Wall: 45.9613, 0.00306253/step, 0.412931 hours remaining, 232.433594 MB of memory in use. ENERGY: 14600 3994.8023 20540.0669 15080.4879 257.5108 -202561.8026 3213.8174 116.9670 0.0000 52294.8437 -107063.3066 300.5392 -159358.1504 -106693.5465 301.4999 129.7283 160.5025 770294.8539 35.2709 35.7016 PRESSURE: 14640 -35.1651 -71.0119 -89.8739 9.3722 39.6697 5.78111 -3.25368 126.588 186.257 GPRESSURE: 14640 89.492 -132.245 6.21605 31.8252 -31.8871 47.4985 -53.4491 -1.10793 220.759 PRESSAVG: 14640 45.7741 -40.4457 24.6642 38.409 -29.6762 -62.459 123.657 -5.46566 -15.2031 GPRESSAVG: 14640 52.4417 -35.2302 27.4394 38.9891 -34.611 -63.9244 119.518 3.42526 -15.8681 TIMING: 14640 CPU: 46.0838, 0.00306354/step Wall: 46.0838, 0.00306354/step, 0.413033 hours remaining, 232.433594 MB of memory in use. ENERGY: 14640 4003.3828 20662.2162 15057.4488 231.1855 -202300.1997 2962.3131 127.4238 0.0000 52132.8046 -107123.4248 299.6079 -159256.2294 -106759.9062 300.3098 63.5873 92.7880 770916.2897 0.2982 0.6542 PRESSURE: 14680 351.591 -261.511 121.338 -130.882 190.591 -150.822 120.743 7.35447 380.492 GPRESSURE: 14680 346.577 -122.989 123.777 -85.0306 229.392 -94.1837 33.6904 182.822 426.727 PRESSAVG: 14680 -24.835 -55.3606 -40.2398 49.0118 -53.1522 5.82958 6.89614 161.909 -81.766 GPRESSAVG: 14680 -32.2426 -48.5986 -47.8962 47.2561 -53.6049 -0.776071 9.13768 150.686 -75.8958 TIMING: 14680 CPU: 46.2069, 0.00307524/step Wall: 46.2069, 0.00307524/step, 0.414577 hours remaining, 232.433594 MB of memory in use. ENERGY: 14680 4005.3586 20492.1841 15082.1144 266.2421 -202555.8113 3119.8566 125.2641 0.0000 52260.1654 -107204.6259 300.3399 -159464.7912 -106841.8083 300.4387 307.5580 334.2319 769161.5121 -53.2511 -53.9144 PRESSURE: 14720 -49.4224 -186.717 176.092 -45.1085 155.522 32.7478 58.7281 89.502 -196.446 GPRESSURE: 14720 55.9802 -189.519 195.715 -54.0734 82.1274 96.1249 13.4746 -43.5484 -147.925 PRESSAVG: 14720 -41.0948 -39.5574 -15.0938 101.791 -15.1455 -183.108 -79.0196 -72.8747 56.6402 GPRESSAVG: 14720 -44.975 -51.4147 -10.2457 100.106 -9.60479 -181.704 -79.471 -65.7374 55.4167 TIMING: 14720 CPU: 46.3297, 0.00307047/step Wall: 46.3297, 0.00307047/step, 0.413899 hours remaining, 232.433594 MB of memory in use. ENERGY: 14720 4029.4888 20510.1035 14971.0193 235.8257 -202298.2389 2983.6576 127.7736 0.0000 52255.3722 -107184.9982 300.3123 -159440.3704 -106811.5124 300.0097 -30.1155 -3.2725 769500.6850 0.1333 0.2790 PRESSURE: 14760 30.7124 -396.044 75.1122 -300.501 122.77 -133.778 -30.4634 -194.993 228.006 GPRESSURE: 14760 85.0833 -341.21 123.173 -158.334 135.722 -69.4297 -77.5431 -146.191 241.052 PRESSAVG: 14760 25.8074 -142.876 97.7747 -22.9428 64.739 33.3474 -25.0435 32.5147 12.9025 GPRESSAVG: 14760 28.9889 -141.845 96.6105 -19.7657 63.5188 44.5366 -25.1199 34.8895 11.302 TIMING: 14760 CPU: 46.4536, 0.00309871/step Wall: 46.4536, 0.00309871/step, 0.417671 hours remaining, 232.433594 MB of memory in use. ENERGY: 14760 3881.8967 20452.9287 15091.6262 240.7878 -202592.8569 3117.8345 115.4939 0.0000 52349.4244 -107342.8647 300.8529 -159692.2891 -106966.8557 300.1794 127.1625 153.9524 768879.4759 34.4830 34.6032 PRESSURE: 14800 -600.29 298.159 172.168 303.147 -185.797 194.058 123.399 10.5825 -135.857 GPRESSURE: 14800 -532.813 346.857 191.982 271.441 -216.36 137.965 79.1313 204.566 -95.339 PRESSAVG: 14800 -11.4244 -51.628 82.0455 -6.59341 13.0641 109.469 11.2081 -32.7493 -0.960287 GPRESSAVG: 14800 -9.84146 -54.9798 75.988 -7.68665 9.03643 104.263 20.8453 -37.606 0.154379 TIMING: 14800 CPU: 46.5754, 0.00304374/step Wall: 46.5754, 0.00304374/step, 0.410229 hours remaining, 232.433594 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: 14800 3946.7586 20491.2907 15079.9586 241.1104 -202567.2569 2964.0308 116.3131 0.0000 52496.5734 -107231.2214 301.6985 -159727.7948 -106875.1490 300.4698 -307.3147 -281.5042 770047.2483 0.2265 -0.2169 PRESSURE: 14840 -24.6506 -76.4463 -67.9843 -95.3199 -142.906 87.3991 -28.6155 -75.38 -800.932 GPRESSURE: 14840 2.85104 -93.3731 -84.3713 1.68495 -150.157 58.9602 70.8136 -96.2704 -730.988 PRESSAVG: 14840 78.9747 35.6703 -20.3072 27.8929 -71.5797 159.356 -24.6981 -11.5597 -44.8029 GPRESSAVG: 14840 72.7169 40.3619 -16.4093 31.7433 -66.4934 155.21 -30.4622 -12.6341 -42.4605 TIMING: 14840 CPU: 46.6979, 0.0030634/step Wall: 46.6979, 0.0030634/step, 0.412844 hours remaining, 232.433594 MB of memory in use. ENERGY: 14840 4080.5527 20678.1897 15075.1079 242.1224 -202603.3190 2890.6033 113.8953 0.0000 52359.5178 -107163.3299 300.9109 -159522.8477 -106808.2612 300.0890 -322.8295 -292.7645 769210.8112 -12.4693 -12.0790 PRESSURE: 14880 -24.8478 221.797 -92.0722 173.151 136.553 -72.343 -1.68371 -202.002 -11.7633 GPRESSURE: 14880 -9.57222 130.583 -95.7281 141.048 189.2 -127.746 19.2478 -121.176 -11.876 PRESSAVG: 14880 22.7155 43.2258 -12.0925 6.57307 21.9237 123.171 52.092 -40.9392 53.7869 GPRESSAVG: 14880 31.3434 41.9083 -3.77378 -5.42272 19.266 121.847 53.8459 -35.1184 49.0337 TIMING: 14880 CPU: 46.8206, 0.00306809/step Wall: 46.8206, 0.00306809/step, 0.413442 hours remaining, 232.433594 MB of memory in use. ENERGY: 14880 3997.2670 20655.4336 15091.8257 255.0346 -202423.3810 2886.2831 113.8242 0.0000 52204.4852 -107219.2276 300.0199 -159423.7128 -106864.9005 300.7148 33.3139 55.9173 768409.0711 32.8087 33.2144 PRESSURE: 14920 424.409 -96.9011 231.193 -128.32 308.084 211.919 294.165 238.177 -55.7793 GPRESSURE: 14920 496.864 -69.9054 327.596 -164.188 304.088 143.671 326.645 161.62 -43.5296 PRESSAVG: 14920 104.391 -77.6243 3.28242 -117.384 -88.1555 -19.3929 87.6362 -69.7706 -81.8352 GPRESSAVG: 14920 98.2055 -78.6387 1.25975 -105.326 -90.536 -15.9145 78.2044 -74.4077 -73.9217 TIMING: 14920 CPU: 46.9441, 0.00308646/step Wall: 46.9441, 0.00308646/step, 0.415883 hours remaining, 232.433594 MB of memory in use. ENERGY: 14920 3974.1321 20728.3772 15099.9457 239.5179 -202776.4948 3027.0010 110.6855 0.0000 52361.0109 -107235.8244 300.9194 -159596.8353 -106876.3589 300.1658 225.5712 252.4743 768512.3660 -21.8666 -22.0841 PRESSURE: 14960 186.498 -184.112 71.0479 -124.627 122.154 90.1837 83.6035 86.4897 147.479 GPRESSURE: 14960 152.932 -143.005 30.3725 -81.8809 178.901 29.2152 108.11 157.756 209.029 PRESSAVG: 14960 10.0406 -27.1709 63.6188 -14.088 -49.9794 11.7296 99.7099 31.2423 -35.4713 GPRESSAVG: 14960 10.7287 -27.0966 60.7202 -21.3184 -47.8248 3.43395 113.363 34.6221 -40.0109 TIMING: 14960 CPU: 47.068, 0.00309677/step Wall: 47.068, 0.00309677/step, 0.417238 hours remaining, 232.433594 MB of memory in use. ENERGY: 14960 3993.8931 20532.6142 15118.5784 255.5713 -202268.2777 2853.1586 118.9287 0.0000 52043.8990 -107351.6344 299.0970 -159395.5334 -106986.6871 300.1470 152.0436 180.2870 769141.9156 -25.1367 -25.7023 PRESSURE: 15000 -101.987 -16.7657 -52.5986 68.308 -39.4353 -75.316 -72.3304 -82.5163 -304.098 GPRESSURE: 15000 -26.0811 -59.8026 -113.131 20.7498 -51.7643 -46.7273 -43.1573 -210.189 -286.936 PRESSAVG: 15000 113.293 -118.202 1.61437 -25.1194 -106.327 35.119 -0.818909 34.0413 15.9722 GPRESSAVG: 15000 110.449 -115.331 -1.41805 -21.6438 -107.56 40.7803 -8.7161 36.511 20.9167 TIMING: 15000 CPU: 47.1941, 0.00315473/step Wall: 47.1941, 0.00315473/step, 0.425012 hours remaining, 232.433594 MB of memory in use. ENERGY: 15000 4037.3948 20566.8662 15135.6294 262.8432 -202523.6989 2942.0391 119.3382 0.0000 52166.6914 -107292.8967 299.8027 -159459.5881 -106932.3311 299.9446 -148.5069 -121.5938 769660.4405 7.6461 7.9352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES PRESSURE: 15040 -374.61 38.127 -73.4875 96.7498 -285.642 76.767 -121.458 135.089 -326.45 GPRESSURE: 15040 -310.516 59.9262 -32.7036 68.5236 -308.867 9.8389 -247.225 148.942 -277.371 PRESSAVG: 15040 60.7401 -90.133 -50.0575 -20.6469 74.884 45.9802 -76.7872 57.7998 -2.47139 GPRESSAVG: 15040 66.9533 -88.5226 -51.8181 -15.8095 74.951 49.0238 -76.8686 44.0206 -9.18095 TIMING: 15040 CPU: 47.3746, 0.00451205/step Wall: 47.3746, 0.00451205/step, 0.607823 hours remaining, 234.234375 MB of memory in use. ENERGY: 15040 4049.4711 20601.9110 15083.7035 229.4295 -202357.9502 2749.7397 116.1431 0.0000 52177.7984 -107349.7540 299.8665 -159527.5524 -106988.4844 299.8575 -328.9006 -298.9180 770976.9178 44.3842 44.2411 PRESSURE: 15080 -2.9401 104.584 90.7958 154.536 -94.4506 -204.453 43.0822 -103.498 70.514 GPRESSURE: 15080 -33.6955 138.086 38.3091 193.839 47.1829 -217.459 152.168 -78.648 41.7026 PRESSAVG: 15080 17.78 -85.9111 -2.40395 -35.0672 -30.8815 -52.8036 -57.0088 30.1387 15.3848 GPRESSAVG: 15080 14.9824 -92.039 3.07621 -34.179 -26.3269 -54.2551 -58.466 38.4368 14.5084 TIMING: 15080 CPU: 47.4983, 0.00309103/step Wall: 47.4983, 0.00309103/step, 0.416362 hours remaining, 234.285156 MB of memory in use. ENERGY: 15080 3987.5963 20423.9594 15071.5483 240.4788 -202441.8505 2935.3798 120.6459 0.0000 52176.8523 -107485.3897 299.8611 -159662.2420 -107115.0097 299.8656 -8.9589 18.3967 769582.1824 0.7611 1.0547 PRESSURE: 15120 -371.414 -56.6021 126.81 -16.4645 95.2679 -89.0026 59.2335 -27.765 18.1289 GPRESSURE: 15120 -245.382 -117.799 16.5918 -111.452 21.3168 -79.6118 216.793 -75.0482 66.3583 PRESSAVG: 15120 -50.4778 -1.07618 14.9358 41.0353 40.6221 -118.074 -44.9138 -17.4874 61.8682 GPRESSAVG: 15120 -46.8494 0.894643 15.1998 32.6535 39.387 -122.481 -43.8388 -18.3365 57.9646 TIMING: 15120 CPU: 47.6215, 0.00308143/step Wall: 47.6215, 0.00308143/step, 0.415034 hours remaining, 234.285156 MB of memory in use. ENERGY: 15120 3949.5897 20598.3176 14958.0607 246.6816 -201634.4213 2645.2170 120.6627 0.0000 51678.2337 -107437.6584 296.9955 -159115.8921 -107085.8314 298.7632 -86.0056 -52.5690 770119.5074 17.3375 16.8341 PRESSURE: 15160 122.662 -291.825 -194.77 -258.019 -148.372 56.9556 -250.588 78.0078 99.8973 GPRESSURE: 15160 160.787 -160.802 -176.634 -226.848 -86.3075 83.7111 -230.002 102.775 88.6712 PRESSAVG: 15160 -38.7664 -106.092 42.3591 -72.9082 78.0268 40.0615 -18.7486 77.2551 -24.8208 GPRESSAVG: 15160 -49.6874 -95.3866 32.3354 -75.7138 79.7465 44.1414 -12.5442 70.8303 -16.7939 TIMING: 15160 CPU: 47.7453, 0.00309405/step Wall: 47.7453, 0.00309405/step, 0.416699 hours remaining, 234.285156 MB of memory in use. ENERGY: 15160 3941.3335 20472.0595 15005.9539 248.2464 -202045.0226 2816.2539 126.3415 0.0000 51999.4277 -107435.4063 298.8414 -159434.8340 -107070.8440 298.1490 24.7292 54.3836 769733.8024 4.8132 4.4217 PRESSURE: 15200 -160.087 -150.303 65.9822 -97.619 -41.9744 -113.17 29.0766 -125.995 -326.695 GPRESSURE: 15200 -99.5244 -48.3217 124.422 -108.756 -117.785 -169.787 34.4489 -140.89 -232.301 PRESSAVG: 15200 96.7254 -129.775 72.9465 -90.5348 -169.206 -64.8692 26.3615 -57.063 31.727 GPRESSAVG: 15200 101.432 -140.915 86.5076 -83.3245 -170.972 -60.8551 19.8004 -51.4887 28.6295 TIMING: 15200 CPU: 47.868, 0.00306739/step Wall: 47.868, 0.00306739/step, 0.413076 hours remaining, 234.285156 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: 15200 3917.7811 20475.3434 15099.2717 232.7253 -202389.9262 2795.3027 109.9721 0.0000 52292.4523 -107467.0775 300.5254 -159759.5298 -107096.3615 298.4555 -176.2521 -149.8703 769343.7750 -13.5847 -13.6365 PRESSURE: 15240 199.711 147.707 35.4818 173.362 -364.649 -79.2243 -36.9461 -69.6848 59.5215 GPRESSURE: 15240 221.6 136.998 33.9455 51.4661 -251.386 50.4795 38.8473 -152.888 -2.8701 PRESSAVG: 15240 90.9615 -97.5325 96.1101 -50.4417 -110.794 -74.7718 37.7479 -82.5479 -23.0777 GPRESSAVG: 15240 91.0995 -92.9271 94.1357 -62.2487 -113.982 -76.6842 46.2836 -81.2698 -21.9224 TIMING: 15240 CPU: 47.9904, 0.00305949/step Wall: 47.9904, 0.00305949/step, 0.411977 hours remaining, 234.285156 MB of memory in use. ENERGY: 15240 3983.5128 20381.5384 15129.8144 234.2462 -202649.6147 3081.3705 119.1853 0.0000 52277.5158 -107442.4315 300.4396 -159719.9472 -107080.8995 299.7343 -35.1388 -10.8854 769540.1719 -14.3032 -14.9350 PRESSURE: 15280 -41.0775 -78.6049 -21.0969 -94.8895 406.307 -179.883 -44.0323 -119.39 -315.795 GPRESSURE: 15280 51.4582 5.26163 -29.3915 -8.21613 325.53 -104.984 -10.2159 -209.515 -247.054 PRESSAVG: 15280 -21.6436 19.7714 105.523 23.9613 32.3317 -27.7079 44.8135 -1.2983 -35.227 GPRESSAVG: 15280 -22.6644 19.4818 98.4578 35.2375 32.4229 -28.2199 43.9547 -3.86824 -32.9283 TIMING: 15280 CPU: 48.1136, 0.00307988/step Wall: 48.1136, 0.00307987/step, 0.414687 hours remaining, 234.285156 MB of memory in use. ENERGY: 15280 4003.7845 20470.8309 15129.6391 235.5112 -202378.4919 2865.9447 122.4380 0.0000 52136.5356 -107413.8080 299.6294 -159550.3435 -107058.1537 299.7098 16.4784 43.3115 769444.3054 -8.1797 -7.7233 PRESSURE: 15320 -22.5159 -79.2282 -38.788 -137.728 144.734 245.615 6.38315 367.909 95.872 GPRESSURE: 15320 4.71101 -35.4746 -77.8841 -41.5311 209.298 271.014 42.2066 354.397 110.19 PRESSAVG: 15320 48.1132 0.595878 12.5372 -36.1692 -122.286 -40.5933 25.2073 49.3938 11.1185 GPRESSAVG: 15320 50.5648 3.41853 12.404 -45.4444 -120.326 -49.5632 25.3132 62.9645 4.34222 TIMING: 15320 CPU: 48.2375, 0.00309812/step Wall: 48.2375, 0.00309813/step, 0.417112 hours remaining, 234.285156 MB of memory in use. ENERGY: 15320 3925.1632 20532.5321 15130.9109 262.3029 -202456.0294 2881.9210 123.8302 0.0000 52304.6913 -107294.6779 300.5958 -159599.3692 -106929.1765 299.9393 72.6968 108.0664 769379.3423 -21.0181 -21.8063 PRESSURE: 15360 -48.433 -234.163 -342.683 -279.287 41.949 -220.727 -228.611 -152.097 36.8933 GPRESSURE: 15360 -40.3916 -275.326 -426.737 -279.906 16.1824 -221.933 -107.334 -41.8625 135.936 PRESSAVG: 15360 -11.1006 -51.0635 -92.3554 -101.032 -25.8647 -31.2279 -6.563 62.7633 -44.466 GPRESSAVG: 15360 -18.6882 -59.0471 -95.0128 -94.2074 -21.5639 -28.5785 -12.8428 60.9783 -40.6871 TIMING: 15360 CPU: 48.361, 0.00308895/step Wall: 48.361, 0.00308895/step, 0.415842 hours remaining, 234.285156 MB of memory in use. ENERGY: 15360 3956.5314 20526.6691 15096.8237 239.5122 -202093.1621 2649.8486 126.9058 0.0000 52228.6978 -107268.1735 300.1590 -159496.8713 -106906.5051 299.9835 10.1364 37.2423 769499.6020 -27.1438 -26.9798 PRESSURE: 15400 47.1876 145.416 55.3109 142.432 79.8659 238.883 210.289 293.307 -335.532 GPRESSURE: 15400 52.2491 145.328 -27.321 57.7262 93.8911 227.126 176.215 195.001 -266.778 PRESSAVG: 15400 40.0638 -17.6533 -129.484 -55.3401 96.8776 -15.3864 8.58626 47.954 41.0068 GPRESSAVG: 15400 44.6949 -16.3775 -128.32 -56.564 87.744 -17.8142 4.20837 43.4284 45.8176 TIMING: 15400 CPU: 48.4841, 0.0030762/step Wall: 48.4841, 0.0030762/step, 0.414091 hours remaining, 234.285156 MB of memory in use. ENERGY: 15400 3976.2995 20404.6987 15077.4931 230.7099 -202147.9462 2853.8899 122.5163 0.0000 52178.4034 -107303.9354 299.8700 -159482.3387 -106936.8378 299.3849 -69.4929 -40.2127 769300.6577 59.3161 59.4188 PRESSURE: 15440 -93.5793 -143.647 95.181 -107.955 -92.3059 -147.582 198.937 -119.503 -31.0932 GPRESSURE: 15440 -92.7353 -117.664 35.4533 -88.7731 -67.6337 -108.945 121.112 -1.84377 31.8212 PRESSAVG: 15440 75.1668 58.1938 -174.322 74.353 -29.8725 32.8514 -36.2275 69.9351 -4.04132 GPRESSAVG: 15440 72.9546 60.657 -172.624 71.3463 -22.1257 36.5606 -32.8819 64.7895 -9.74673 TIMING: 15440 CPU: 48.6065, 0.003059/step Wall: 48.6065, 0.00305899/step, 0.411741 hours remaining, 234.285156 MB of memory in use. ENERGY: 15440 3978.9879 20395.4988 15136.9940 248.6265 -202631.2421 3188.6558 121.1335 0.0000 52276.3848 -107284.9608 300.4331 -159561.3456 -106922.4414 300.0728 -72.3261 -42.8492 768851.3057 13.7510 13.6941 PRESSURE: 15480 90.7139 -26.2612 -18.9875 34.3972 302.614 62.8634 -45.9145 46.7621 402.015 GPRESSURE: 15480 115.368 -53.1538 -9.42348 94.3985 354.564 20.5713 -115.912 63.1471 399.896 PRESSAVG: 15480 17.3527 -13.1996 -29.7476 43.6617 21.8685 112.774 7.29768 118.846 35.1171 GPRESSAVG: 15480 20.1791 -7.95853 -24.9377 43.2109 17.2363 109.755 -0.65878 128.081 37.2918 TIMING: 15480 CPU: 48.7292, 0.00306841/step Wall: 48.7292, 0.00306841/step, 0.412973 hours remaining, 234.285156 MB of memory in use. ENERGY: 15480 3884.1329 20504.9541 15126.6419 236.0970 -202372.3780 3065.4990 121.1830 0.0000 52149.9445 -107283.9256 299.7064 -159433.8701 -106921.6580 299.8142 265.1142 289.9428 768552.7623 24.7794 24.9024 PRESSURE: 15520 118.072 -130.275 83.4944 -82.862 169.86 351.411 7.10381 265.541 -125.6 GPRESSURE: 15520 140.243 -77.3185 99.0093 -126.011 251.358 272.146 0.306884 319.035 -144.099 PRESSAVG: 15520 -40.7643 -23.4754 59.2913 33.3334 13.2157 141.426 -0.504508 94.4144 33.4982 GPRESSAVG: 15520 -45.3828 -28.0226 49.7193 34.9253 19.3581 143.868 12.5454 86.773 32.2186 TIMING: 15520 CPU: 48.852, 0.00306961/step Wall: 48.852, 0.00306962/step, 0.413102 hours remaining, 234.285156 MB of memory in use. ENERGY: 15520 3924.3854 20551.2575 15118.5861 248.8248 -202197.7287 2883.2863 114.4521 0.0000 52092.9282 -107264.0083 299.3788 -159356.9365 -106898.2450 299.1982 54.1105 82.5007 769307.6757 1.9832 2.0646 PRESSURE: 15560 60.6526 -51.7334 225.313 -36.5523 38.7248 5.43901 122.124 -92.4139 -3.88231 GPRESSURE: 15560 46.2497 21.9452 274.532 5.11675 34.4871 51.1023 36.9879 -86.891 90.8248 PRESSAVG: 15560 -86.9274 -56.6714 128.693 -26.3817 58.1862 139.75 30.5073 46.1603 -41.7316 GPRESSAVG: 15560 -79.7904 -55.1673 131.148 -30.7893 53.2706 140.347 40.8492 35.8525 -44.8583 TIMING: 15560 CPU: 48.9754, 0.00308583/step Wall: 48.9754, 0.00308583/step, 0.41525 hours remaining, 234.285156 MB of memory in use. ENERGY: 15560 3951.7341 20644.3848 15044.3946 229.0557 -202075.3609 2863.8212 107.0603 0.0000 51928.4745 -107306.4357 298.4337 -159234.9102 -106953.5317 299.7467 31.8317 57.1872 769545.2546 -23.4909 -23.7927 PRESSURE: 15600 133.425 72.9631 -96.81 71.4877 -310.789 128.769 -176.085 30.6575 160.452 GPRESSURE: 15600 89.2758 75.3917 -63.2267 101.921 -260.492 132.559 -90.5573 -37.8133 239.699 PRESSAVG: 15600 90.5355 -15.0487 35.4819 -11.9125 -106.982 131.982 -47.6257 41.3842 -3.14571 GPRESSAVG: 15600 93.2716 -11.4872 42.0149 -2.78878 -110.157 132.313 -67.1511 45.2499 -3.35108 TIMING: 15600 CPU: 49.098, 0.00306542/step Wall: 49.098, 0.00306542/step, 0.412469 hours remaining, 234.285156 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: 15600 3946.0892 20318.4828 15099.7396 233.4731 -202398.4634 3090.8597 106.6731 0.0000 52385.0513 -107218.0945 301.0576 -159603.1458 -106858.8909 299.2639 -5.6374 22.8276 769641.8376 -6.5307 -6.7455 PRESSURE: 15640 -97.1481 122.356 11.8859 120.422 313.912 -179.518 -14.3547 -256.586 595.569 GPRESSURE: 15640 7.26358 49.6122 -14.8424 135.442 216.585 -277.234 -96.1123 -116.482 635.553 PRESSAVG: 15640 21.2406 11.2487 110.311 7.89145 -65.2853 -10.7808 38.944 -86.7147 2.88601 GPRESSAVG: 15640 20.6431 11.2102 107.969 -6.18301 -65.0167 -15.9126 43.6306 -78.728 4.14063 TIMING: 15640 CPU: 49.22, 0.00305017/step Wall: 49.22, 0.00305016/step, 0.410383 hours remaining, 234.285156 MB of memory in use. ENERGY: 15640 3968.6331 20509.7890 15034.2469 254.1727 -202165.7853 3019.4933 110.5295 0.0000 52052.2967 -107216.6240 299.1453 -159268.9207 -106851.1839 300.3514 270.7774 286.4671 770192.4976 -13.7196 -13.4110 PRESSURE: 15680 112.907 -190.035 -54.008 -150.907 -73.3356 -66.8639 -30.9987 -52.3799 -270.957 GPRESSURE: 15680 54.8094 -153.848 -39.6455 -72.3563 11.4423 48.2819 68.6645 -43.7577 -229.011 PRESSAVG: 15680 5.11705 15.8046 50.5365 40.5338 16.3321 -14.5385 59.7043 -50.7635 6.63236 GPRESSAVG: 15680 -3.61668 11.2379 47.7609 54.6251 20.5879 -10.2609 67.9674 -47.8846 10.8152 TIMING: 15680 CPU: 49.3429, 0.00307107/step Wall: 49.3429, 0.00307107/step, 0.413161 hours remaining, 234.285156 MB of memory in use. ENERGY: 15680 3939.9845 20601.3869 15045.1192 222.8049 -202419.5769 3323.7354 113.1598 0.0000 51930.1019 -107243.2843 298.4430 -159173.3862 -106884.3769 299.3090 -77.1283 -54.2532 771292.3559 9.3605 9.2621 PRESSURE: 15720 -69.9907 105.246 -42.3504 131.737 229.412 -96.3154 -39.6136 -52.4514 -0.0283122 GPRESSURE: 15720 -79.3413 91.0631 -11.5196 113.42 205.306 -297.574 -90.7513 -64.4847 105.969 PRESSAVG: 15720 -95.576 -4.37571 -9.21702 30.5155 30.802 -48.2968 5.84714 -19.8347 9.17806 GPRESSAVG: 15720 -90.2276 -6.6927 -8.18757 14.4635 27.1783 -51.313 7.51011 -28.2292 6.98171 TIMING: 15720 CPU: 49.4653, 0.00305996/step Wall: 49.4653, 0.00305996/step, 0.411633 hours remaining, 234.285156 MB of memory in use. ENERGY: 15720 3868.5032 20500.1142 15008.9934 251.2325 -202377.0102 3278.4746 103.0775 0.0000 52050.2571 -107316.3578 299.1335 -159366.6148 -106942.5224 299.0674 53.1310 77.3111 771000.6261 -18.5320 -18.6892 PRESSURE: 15760 -116.034 -122.804 -51.369 -104.543 208.325 -115.968 -95.5029 -126.727 158 GPRESSURE: 15760 -13.5506 -160.569 -145.513 -12.1221 209.758 -65.3354 -64.9207 -109.614 126.919 PRESSAVG: 15760 -48.846 -82.3896 -24.1798 -58.922 79.9551 -45.3392 -42.7685 -24.8083 -82.0446 GPRESSAVG: 15760 -51.3764 -74.4212 -22.3884 -48.474 82.9744 -47.0214 -45.7555 -18.4522 -82.5476 TIMING: 15760 CPU: 49.5883, 0.00307517/step Wall: 49.5883, 0.00307518/step, 0.413645 hours remaining, 234.285156 MB of memory in use. ENERGY: 15760 3993.4353 20644.6875 15107.0081 234.0377 -202721.4064 3302.4699 111.1455 0.0000 52103.8468 -107224.7755 299.4415 -159328.6224 -106876.1141 300.4048 83.4305 107.7087 769933.8744 -16.9785 -16.9832 PRESSURE: 15800 12.6286 -102.972 166.923 -85.3332 -7.7285 153.061 86.5903 100.922 330.05 GPRESSURE: 15800 31.6794 -242.08 179.717 -1.26847 68.2752 92.6956 38.8346 184.492 306.117 PRESSAVG: 15800 -6.24886 18.3796 105.995 33.6338 49.6531 95.8081 40.6129 64.97 28.0245 GPRESSAVG: 15800 -6.2727 -0.92395 103.5 39.9078 47.2237 98.3503 45.5575 68.9631 29.8554 TIMING: 15800 CPU: 49.7121, 0.00309472/step Wall: 49.7121, 0.00309472/step, 0.41624 hours remaining, 234.285156 MB of memory in use. ENERGY: 15800 3939.5176 20485.9397 15038.4436 248.5253 -202558.4599 3301.3166 108.0218 0.0000 52223.6632 -107213.0322 300.1301 -159436.6954 -106850.9915 299.5134 111.6499 135.3572 769382.1997 23.8096 23.6021 PRESSURE: 15840 -54.2627 -275.076 302.614 -247.361 32.4004 236.39 208.717 143.836 -10.905 GPRESSURE: 15840 -9.3003 -245.165 220.848 -131.048 19.3631 252.062 147.677 167.78 41.6796 PRESSAVG: 15840 32.6627 -75.0323 36.3313 -50.9422 144.644 99.671 -59.3455 33.014 46.4691 GPRESSAVG: 15840 35.2217 -57.7555 39.6899 -55.4024 146.828 104.182 -71.8944 26.8413 42.1374 TIMING: 15840 CPU: 49.8352, 0.003078/step Wall: 49.8352, 0.003078/step, 0.413957 hours remaining, 234.285156 MB of memory in use. ENERGY: 15840 4015.9758 20403.3872 15100.7775 249.8629 -202900.1425 3200.0571 106.0704 0.0000 52434.1289 -107389.8827 301.3397 -159824.0116 -107025.2137 300.1446 -10.9224 17.2475 768375.1720 74.5919 74.7289 PRESSURE: 15880 -0.615609 76.4334 258.166 87.1022 273.616 211.752 234.051 120.013 -150.277 GPRESSURE: 15880 -9.83746 105.818 246.332 98.1131 278.538 126.654 156.029 43.3612 -50.9318 PRESSAVG: 15880 -49.5417 34.98 91.8033 58.1469 71.2119 251.223 38.2282 141.543 -27.8348 GPRESSAVG: 15880 -56.1302 33.2591 82.7903 63.5759 71.943 241.247 44.2465 138.826 -22.2823 TIMING: 15880 CPU: 49.9595, 0.00310665/step Wall: 49.9595, 0.00310665/step, 0.417775 hours remaining, 234.285156 MB of memory in use. ENERGY: 15880 4015.9824 20480.3740 15111.7474 244.0284 -202644.4666 3271.1917 117.7657 0.0000 51911.7067 -107491.6704 298.3373 -159403.3771 -107128.3156 299.6943 40.9077 72.5897 769366.9701 -2.0549 -2.1565 PRESSURE: 15920 192.588 54.0359 31.9958 56.4495 -66.8512 169.547 26.7517 123.529 -332.896 GPRESSURE: 15920 327.775 81.9423 37.5002 135.231 -130.253 242.021 104.603 218.788 -319.533 PRESSAVG: 15920 -27.5813 5.12575 13.3888 7.28109 95.5887 122.447 -3.33599 54.4106 37.7625 GPRESSAVG: 15920 -19.9925 6.53188 15.1992 2.87249 89.1318 131.862 0.927797 66.2258 36.1685 TIMING: 15920 CPU: 50.0828, 0.00308445/step Wall: 50.0828, 0.00308446/step, 0.414757 hours remaining, 234.285156 MB of memory in use. ENERGY: 15920 3995.4558 20670.5172 15101.3170 241.8693 -202901.5888 3339.8507 124.3059 0.0000 52091.3906 -107336.8822 299.3699 -159428.2728 -106974.8334 299.9947 -69.0531 -40.6703 769242.5716 35.2566 35.1026 PRESSURE: 15960 -56.1998 -77.0674 -216.017 -82.5263 -124.439 156.95 -171.654 60.777 67.7419 GPRESSURE: 15960 -63.6832 -86.4902 -196.237 -138.162 -110.103 101.744 -205.431 24.3358 131.702 PRESSAVG: 15960 -17.8074 32.3766 -71.1978 32.0138 -33.5675 214.513 -54.9819 146.238 -84.3129 GPRESSAVG: 15960 -20.432 19.8754 -68.8474 36.7709 -26.4944 212.701 -59.2635 130.479 -87.6886 TIMING: 15960 CPU: 50.2052, 0.00305913/step Wall: 50.2052, 0.00305913/step, 0.411317 hours remaining, 234.285156 MB of memory in use. ENERGY: 15960 4001.5439 20494.0825 15055.4026 263.5168 -202569.0605 3094.0812 117.7265 0.0000 52170.8825 -107371.8246 299.8268 -159542.7071 -107015.9722 299.9535 -37.6324 -14.0279 769273.1273 -45.2293 -44.8717 PRESSURE: 16000 250.619 -209.903 29.5313 -226.071 -178.341 94.052 97.3545 83.0513 324.336 GPRESSURE: 16000 254.137 -239.006 -39.2839 -298.133 -72.0612 108.522 29.4155 146.434 291.331 PRESSAVG: 16000 33.9398 46.4666 -54.9653 33.6428 16.8102 35.2618 10.0221 -26.9072 69.8536 GPRESSAVG: 16000 37.2226 52.7345 -57.6757 19.8272 11.8745 36.1301 13.8369 -24.622 72.0281 TIMING: 16000 CPU: 50.3303, 0.00312844/step Wall: 50.3303, 0.00312844/step, 0.420602 hours remaining, 234.285156 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: 16000 3955.0931 20472.5587 15071.6452 266.3541 -202647.0337 3161.4779 102.3048 0.0000 52226.3722 -107391.2277 300.1457 -159617.5999 -107031.0147 299.7849 132.2045 157.8022 768368.2595 40.2012 40.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 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: 16040 -132.437 -271.276 -61.7676 -258.194 -37.6552 -77.3005 12.4861 -20.1628 152.434 GPRESSURE: 16040 -104.636 -227.703 -30.2587 -212.242 30.51 -128.351 177.214 -92.4609 138.164 PRESSAVG: 16040 19.8612 -109.384 -152.162 -112.323 26.9366 1.1278 -76.2369 33.7451 -24.1023 GPRESSAVG: 16040 16.8983 -103.54 -149.553 -105.917 27.195 -3.70276 -75.5421 39.5495 -22.0218 TIMING: 16040 CPU: 50.4855, 0.00387968/step Wall: 50.4855, 0.00387968/step, 0.521558 hours remaining, 234.285156 MB of memory in use. ENERGY: 16040 3974.3742 20568.4176 15085.5306 248.5832 -202303.8669 2951.1814 106.0428 0.0000 51978.8451 -107390.8919 298.7231 -159369.7371 -107024.0893 300.2949 -5.8863 21.3459 767420.2439 7.5652 7.3572 PRESSURE: 16080 -357.69 -136.358 -62.223 -122.872 -210.199 -245.715 -12.1262 -200.129 -45.3886 GPRESSURE: 16080 -335.146 -63.9814 -54.9607 -94.5263 -192.775 -368.119 -178.401 1.27698 -7.93456 PRESSAVG: 16080 -19.4085 19.1364 -105.89 29.4741 81.5966 -93.2864 -52.0978 -32.1377 75.5167 GPRESSAVG: 16080 -21.4193 19.4858 -101.604 23.8647 85.5491 -90.469 -65.2219 -34.9051 72.7426 TIMING: 16080 CPU: 50.6087, 0.00308007/step Wall: 50.6087, 0.00308007/step, 0.41403 hours remaining, 234.285156 MB of memory in use. ENERGY: 16080 3965.6655 20432.8753 15046.7495 238.6703 -202577.6563 3024.5547 114.4961 0.0000 52365.2177 -107389.4272 300.9436 -159754.6449 -107019.3854 300.7286 -204.4256 -178.6185 768608.3986 45.9016 45.6241 PRESSURE: 16120 -10.4709 -119.165 319.62 -115.862 346.388 202.311 352.92 193.799 225.961 GPRESSURE: 16120 42.0794 -63.5696 381.809 -126.159 371.521 174.218 249.452 69.2165 245.409 PRESSAVG: 16120 -218.438 -10.054 -39.8788 -0.87687 76.5825 44.4029 2.44883 68.0877 2.99965 GPRESSAVG: 16120 -216.998 -11.4585 -33.425 10.1171 74.2044 42.6276 11.4701 65.3805 4.47811 TIMING: 16120 CPU: 50.7314, 0.00306593/step Wall: 50.7314, 0.00306593/step, 0.412095 hours remaining, 234.285156 MB of memory in use. ENERGY: 16120 3973.5611 20382.7089 15166.9870 245.2525 -202561.9974 3218.4137 122.3123 0.0000 52246.4600 -107206.3019 300.2611 -159452.7619 -106841.4275 300.0251 187.2929 219.6700 768541.1552 -46.2853 -46.1050 PRESSURE: 16160 433.417 -109.978 -15.1518 -112.586 22.947 241.888 -12.9746 174.491 89.6265 GPRESSURE: 16160 546.041 -81.4303 -41.6235 -96.0944 -39.5902 194.627 -82.7998 231.425 109.258 PRESSAVG: 16160 28.3687 -4.72011 84.4548 -4.96519 53.3248 162.848 108.235 115.026 -4.84936 GPRESSAVG: 16160 33.4523 -0.750261 79.4448 -16.5739 49.3093 172.787 102.084 114.695 -5.13701 TIMING: 16160 CPU: 50.854, 0.00306562/step Wall: 50.854, 0.00306561/step, 0.412019 hours remaining, 234.285156 MB of memory in use. ENERGY: 16160 4019.0736 20324.0673 15129.9333 236.7336 -202607.8647 3121.3084 114.3127 0.0000 52422.1448 -107240.2910 301.2708 -159662.4358 -106864.6076 300.2810 181.9968 205.2363 768915.7575 25.6147 25.8749 PRESSURE: 16200 -356 -153.141 96.1929 -123.912 -286.085 179.771 118.069 73.8148 -151.512 GPRESSURE: 16200 -219.164 -206.625 100.145 8.43479 -211.208 158.128 95.4498 86.4989 -287.788 PRESSAVG: 16200 -27.1831 34.9833 38.0577 50.1012 -12.1392 249.348 43.5404 163.339 25.5888 GPRESSAVG: 16200 -32.1985 30.5913 28.1323 61.1349 -5.13015 247.318 50.5833 162.631 23.618 TIMING: 16200 CPU: 50.9774, 0.00308619/step Wall: 50.9774, 0.00308619/step, 0.41475 hours remaining, 234.285156 MB of memory in use. ENERGY: 16200 3997.6506 20472.8328 15065.9496 248.0160 -202360.4607 2985.6304 111.1149 0.0000 52266.7057 -107212.5607 300.3775 -159479.2664 -106852.8267 300.1695 -264.5324 -239.3864 770346.4788 -4.5778 -4.5702 PRESSURE: 16240 -38.8782 -130.455 -248.091 -64.5607 -326.226 -153.357 -185.053 -268.476 -173.557 GPRESSURE: 16240 -125.537 44.4494 -264.313 -66.6783 -266.601 -87.2961 -128.847 -215.351 -47.1565 PRESSAVG: 16240 8.87441 -124.747 -41.1783 -80.4679 34.7109 85.2818 8.97035 -33.7814 -63.5858 GPRESSAVG: 16240 5.85779 -126.068 -32.0889 -81.7778 27.2441 77.9146 7.82602 -31.1175 -55.0138 TIMING: 16240 CPU: 51.1002, 0.00306969/step Wall: 51.1002, 0.00306969/step, 0.412499 hours remaining, 234.285156 MB of memory in use. ENERGY: 16240 3970.4853 20567.9126 15025.4254 254.0182 -202424.6809 3046.9052 101.5982 0.0000 52193.7469 -107264.5890 299.9582 -159458.3359 -106903.2699 299.7874 -179.5534 -146.4315 770347.0490 -6.6668 -7.3040 PRESSURE: 16280 -127.115 0.344929 180.844 67.9398 -271.798 187.072 276.07 113.87 -365.313 GPRESSURE: 16280 -157.256 75.7735 273.097 10.9777 -270.116 180.439 126.217 51.2093 -255.555 PRESSAVG: 16280 -58.7439 66.9725 -25.8536 140.767 24.6172 90.1737 44.2378 -6.15609 21.5977 GPRESSAVG: 16280 -61.5702 60.5163 -20.2053 141.426 30.1001 82.9521 29.3489 -2.74825 19.6838 TIMING: 16280 CPU: 51.2232, 0.00307422/step Wall: 51.2232, 0.00307423/step, 0.413073 hours remaining, 234.285156 MB of memory in use. ENERGY: 16280 4019.3186 20668.8895 15075.5252 257.6476 -202294.8421 2949.1244 110.2519 0.0000 52000.2817 -107213.8032 298.8463 -159214.0849 -106860.2769 299.5563 -254.7416 -227.6423 771286.8930 -4.1763 -3.9288 LDB: ============= START OF LOAD BALANCING ============== 64.4185 LDB: ============== END OF LOAD BALANCING =============== 64.4187 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64.4202 PRESSURE: 16320 -324.896 -79.6889 18.1221 10.7533 -196.459 106.871 70.116 84.1598 79.3245 GPRESSURE: 16320 -316.291 -7.09611 -88.5689 22.2568 -139.603 60.7791 43.9989 107.377 84.4809 PRESSAVG: 16320 -51.4254 -15.3577 -27.3974 62.6335 12.4189 -58.0821 56.7293 -86.7327 -16.143 GPRESSAVG: 16320 -43.9171 -7.99716 -39.9558 52.2214 7.97225 -50.66 75.8592 -86.9133 -19.8416 TIMING: 16320 CPU: 51.3481, 0.00312224/step Wall: 51.3481, 0.00312224/step, 0.41949 hours remaining, 233.718750 MB of memory in use. ENERGY: 16320 4034.0861 20692.2056 15057.9126 242.7237 -202551.5256 2892.8998 115.6522 0.0000 52330.7910 -107185.2547 300.7458 -159516.0457 -106838.7414 300.2545 -147.3433 -123.8044 770090.6716 -18.3831 -18.5955 PRESSURE: 16360 3.84571 -202.487 84.0428 -147.054 -76.4598 148.145 90.4361 196.541 -174.456 GPRESSURE: 16360 63.108 -160.43 33.7038 -211.238 -125.267 -5.03807 283.872 184.274 -107.974 PRESSAVG: 16360 -77.9904 -51.0564 -39.5757 25.7134 93.0242 31.6765 -5.64409 41.8126 -75.3394 GPRESSAVG: 16360 -86.9933 -51.7014 -37.0968 39.4874 100.31 33.5584 -6.52691 39.4641 -73.6814 TIMING: 16360 CPU: 51.4719, 0.00309446/step Wall: 51.4719, 0.00309446/step, 0.415724 hours remaining, 233.921875 MB of memory in use. ENERGY: 16360 3994.0301 20668.4404 15111.7208 247.1233 -202337.9609 2851.8538 112.6415 0.0000 52252.9448 -107099.2063 300.2984 -159352.1511 -106745.8600 300.7531 -82.3568 -56.7110 768517.2053 -20.1019 -20.1214 LDB: ============= START OF LOAD BALANCING ============== 64.7298 LDB: Largest compute 7020 load 0.029750 is 15.3% of average load 0.193898 LDB: Average compute 0.004376 is 2.3% of average load 0.193898 LDB: TIME 64.7332 LOAD: AVG 0.193898 MAX 0.213487 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.922 MB LDB: TIME 64.7336 LOAD: AVG 0.193898 MAX 0.213487 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.98 MB LDB: TIME 64.7337 LOAD: AVG 0.193898 MAX 0.213487 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.98 MB LDB: ============== END OF LOAD BALANCING =============== 64.7357 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64.7404 PRESSURE: 16400 -43.2172 -15.8371 55.5758 6.16563 344.643 169.481 20.6735 203.881 -191.189 GPRESSURE: 16400 -69.4864 -0.806582 30.0029 -11.2336 379.163 144.762 2.11062 149.944 -112.759 PRESSAVG: 16400 -180.577 -87.9657 66.1664 -51.8338 89.3343 -19.9698 58.4684 23.3561 47.1144 GPRESSAVG: 16400 -175.383 -88.2792 69.7628 -60.1261 87.519 -24.9357 51.6674 20.785 44.9417 TIMING: 16400 CPU: 51.6072, 0.00338325/step Wall: 51.6072, 0.00338325/step, 0.454483 hours remaining, 233.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16400 4026.1232 20585.4113 15049.2461 237.5699 -202040.7300 3023.7497 112.5228 0.0000 51934.8479 -107071.2592 298.4703 -159006.1071 -106705.5032 299.8518 36.7457 65.6392 769445.3718 -14.7095 -14.3076 PRESSURE: 16440 48.8547 -190.799 307.383 -168.514 86.0679 -42.9519 214.716 8.23877 -200.418 GPRESSURE: 16440 106.873 -232.406 393.845 -119.949 40.1073 -85.6607 90.8445 45.1615 -142.076 PRESSAVG: 16440 -49.9834 -41.5468 155.387 -27.9035 10.5252 -5.21983 81.2893 33.7129 50.1444 GPRESSAVG: 16440 -49.8068 -30.1715 148.968 -30.5244 10.3642 -2.19764 81.8148 38.2747 47.6385 TIMING: 16440 CPU: 51.7303, 0.00307709/step Wall: 51.7303, 0.00307709/step, 0.413321 hours remaining, 233.898438 MB of memory in use. ENERGY: 16440 4009.6267 20637.2619 15048.9083 249.6511 -202742.2717 3264.8342 112.2684 0.0000 52438.9370 -106980.7841 301.3673 -159419.7211 -106628.4859 300.3623 -21.8317 1.6350 768126.5070 3.5621 2.7320 PRESSURE: 16480 31.5884 127.79 83.7423 140.291 103.307 14.9789 39.3638 36.9488 -37.4389 GPRESSURE: 16480 20.1041 115.671 167.323 242.924 228.783 53.9868 -7.56062 66.5447 -69.9732 PRESSAVG: 16480 -22.515 -31.6899 211.575 -10.3115 52.6635 36.3322 148.072 78.0305 -67.6368 GPRESSAVG: 16480 -21.3448 -41.4641 217.702 -0.126122 55.4848 44.1544 148.204 71.6549 -70.8724 TIMING: 16480 CPU: 51.8541, 0.00309619/step Wall: 51.8541, 0.00309619/step, 0.415852 hours remaining, 233.898438 MB of memory in use. ENERGY: 16480 3957.8606 20677.8626 15083.4514 258.0128 -202442.1347 3024.7242 118.1709 0.0000 52503.4068 -106818.6455 301.7378 -159322.0523 -106448.0601 301.0735 32.4856 59.6380 768937.2370 -12.4961 -12.2441 PRESSURE: 16520 -60.5459 -163.271 -109.005 -156.353 -101.393 124.785 -72.7704 87.9162 73.3818 GPRESSURE: 16520 -2.75197 -220.977 -16.0006 -78.8433 -116.35 45.7441 119.227 -14.2064 118.298 PRESSAVG: 16520 -19.3842 -28.132 46.3822 -17.3147 83.0067 51.0457 43.4078 42.2121 -9.8668 GPRESSAVG: 16520 -19.3163 -28.8234 43.0301 -20.1527 83.0331 45.5271 52.4837 45.4956 -8.87228 TIMING: 16520 CPU: 51.9768, 0.003066/step Wall: 51.9768, 0.003066/step, 0.411764 hours remaining, 233.898438 MB of memory in use. ENERGY: 16520 3940.8584 20728.1150 15099.6598 244.0758 -202134.5783 2873.6147 121.9151 0.0000 52193.6206 -106932.7187 299.9575 -159126.3393 -106577.4503 301.4239 -29.5190 -0.2680 769195.6495 17.9185 18.2815 PRESSURE: 16560 17.3109 27.8525 144.757 81.8573 -74.5319 261.048 229.553 172.189 -84.1254 GPRESSURE: 16560 9.53692 -6.26152 81.7018 36.2918 -16.5656 207.525 226.514 112.001 -48.2994 PRESSAVG: 16560 -29.8928 29.4925 50.9165 62.2669 -68.766 57.2254 109.285 -7.03663 -1.60741 GPRESSAVG: 16560 -32.5774 15.165 50.0288 69.4768 -70.0463 59.8797 98.6829 -0.620264 2.44081 TIMING: 16560 CPU: 52.0999, 0.0030796/step Wall: 52.0999, 0.0030796/step, 0.413557 hours remaining, 234.023438 MB of memory in use. ENERGY: 16560 3992.2734 20435.1855 15177.1389 247.9057 -202177.4255 2688.0899 124.7702 0.0000 52594.1701 -106917.8918 302.2594 -159512.0619 -106530.3284 300.8450 -47.1155 -18.4427 769034.5482 -33.4221 -33.3943 PRESSURE: 16600 -344 3.27213 46.4933 62.3697 128.929 -34.414 153.317 -141.382 -416.447 GPRESSURE: 16600 -243.9 1.49179 -2.25916 106.518 71.8585 -27.6945 79.8175 -243.375 -372.864 PRESSAVG: 16600 -18.6356 37.5792 -43.1501 90.7365 111.519 85.7301 42.8953 -11.493 -33.8239 GPRESSAVG: 16600 -17.493 48.8115 -40.624 87.0104 107.278 85.4206 48.6602 -23.6122 -32.2419 TIMING: 16600 CPU: 52.2228, 0.00307051/step Wall: 52.2228, 0.00307051/step, 0.412302 hours remaining, 234.023438 MB of memory in use. ENERGY: 16600 4053.7212 20705.4298 15148.5615 255.8653 -202215.4451 2756.0880 117.1084 0.0000 52306.1588 -106872.5122 300.6042 -159178.6710 -106513.7207 301.5080 -210.5058 -181.6351 768691.0963 19.6866 19.1810 PRESSURE: 16640 86.8555 165.853 127.351 251.684 24.6771 49.7283 237.588 -30.2516 -140.538 GPRESSURE: 16640 66.9517 132.06 104.635 222.046 61.5931 24.554 186.774 56.0284 -74.0855 PRESSAVG: 16640 6.98797 -13.0189 -110.728 62.0401 -56.5761 36.9407 9.67086 -77.1313 97.6361 GPRESSAVG: 16640 4.79919 -10.4137 -115.913 54.8978 -50.9859 27.7876 10.9892 -68.0719 96.3238 TIMING: 16640 CPU: 52.3467, 0.00309804/step Wall: 52.3467, 0.00309804/step, 0.415963 hours remaining, 234.167969 MB of memory in use. ENERGY: 16640 3950.9395 20671.5911 15110.0480 274.9745 -202000.7941 2646.4727 109.2593 0.0000 52370.1016 -106867.4074 300.9717 -159237.5090 -106508.6594 300.7104 -9.6686 18.1531 768893.1473 16.0160 16.7124 PRESSURE: 16680 -38.1536 81.0102 -226.068 157.711 -395.761 -87.223 -217.51 -24.9327 -127.714 GPRESSURE: 16680 21.1234 110.091 -193.883 143.436 -351.686 -39.8736 -122.858 -66.8868 -155.563 PRESSAVG: 16680 27.3005 28.9614 -118.035 114.099 -34.3462 -28.6616 -44.6922 -28.5071 6.50946 GPRESSAVG: 16680 31.5911 26.0026 -114.516 111.286 -41.8896 -18.7325 -49.8521 -33.1651 6.7108 TIMING: 16680 CPU: 52.4696, 0.00307307/step Wall: 52.4696, 0.00307308/step, 0.412577 hours remaining, 234.167969 MB of memory in use. ENERGY: 16680 4038.4035 20622.6703 15137.2365 248.6214 -202445.1607 3048.3244 113.4617 0.0000 52516.6842 -106719.7588 301.8141 -159236.4429 -106376.9877 301.2984 -187.2097 -162.0421 769054.8675 -0.1787 -1.1959 PRESSURE: 16720 -289.748 55.8896 117.617 136.141 118.882 -140.329 52.339 -27.3353 -111.856 GPRESSURE: 16720 -283.162 30.6569 120.222 178.653 158.629 -74.9719 119.44 -65.5095 -72.8325 PRESSAVG: 16720 19.2917 28.2704 6.53819 112.589 15.2503 -34.4512 -32.9575 65.9858 2.17314 GPRESSAVG: 16720 13.707 27.7296 11.9446 115.415 24.4959 -49.8716 -26.9184 69.6853 0.147274 TIMING: 16720 CPU: 52.5936, 0.00309899/step Wall: 52.5936, 0.00309899/step, 0.416022 hours remaining, 234.167969 MB of memory in use. ENERGY: 16720 4038.4090 20604.9893 15171.9548 258.1551 -201981.6909 2696.1833 117.5049 0.0000 52270.2504 -106824.2441 300.3978 -159094.4945 -106468.9885 301.7497 -94.2406 -65.7886 768961.0992 12.2384 12.7834 PRESSURE: 16760 -93.8557 -424.01 -58.9995 -409.433 -75.1762 179.586 -184.347 250.742 192.405 GPRESSURE: 16760 -16.6658 -346.564 -87.2679 -459.254 -151.049 146.649 -134.767 108.073 267.962 PRESSAVG: 16760 -40.6466 -52.1645 57.0932 -12.942 7.57905 -60.2065 -34.2475 23.6611 60.8881 GPRESSAVG: 16760 -32.9826 -52.3299 51.8932 -10.0321 -3.35668 -46.4045 -35.3921 22.7354 63.9354 TIMING: 16760 CPU: 52.7164, 0.00307059/step Wall: 52.7164, 0.00307059/step, 0.412176 hours remaining, 234.167969 MB of memory in use. ENERGY: 16760 3955.0609 20612.5280 15026.6179 247.3144 -201774.8495 2641.9451 107.4085 0.0000 52182.5272 -107001.4475 299.8937 -159183.9747 -106635.7180 300.5451 7.7910 33.4155 768743.1865 9.2735 9.1987 PRESSURE: 16800 165.656 38.4376 306.771 44.758 -57.7732 115.83 156.168 181.107 -79.8165 GPRESSURE: 16800 31.6314 -53.5645 229.678 38.3541 83.8765 101.081 199.64 72.5183 6.54561 PRESSAVG: 16800 25.9457 -131.153 146.579 -114.43 48.576 14.6714 -1.60467 91.944 -22.5319 GPRESSAVG: 16800 24.207 -135.372 144.351 -112.61 55.1799 10.265 -0.208811 91.1578 -24.8869 TIMING: 16800 CPU: 52.8394, 0.00307614/step Wall: 52.8394, 0.00307614/step, 0.412886 hours remaining, 234.167969 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: 16800 3972.7124 20674.6444 15083.5686 256.3011 -201971.2391 2609.8371 114.5956 0.0000 52216.6949 -107042.8850 300.0901 -159259.5799 -106677.8686 300.6937 9.3554 40.6845 767919.8219 17.3300 18.1667 PRESSURE: 16840 -236.142 -146.109 226.231 -149.566 34.3756 -77.0924 133.199 -34.8247 -249.204 GPRESSURE: 16840 -62.8326 -152.856 279.289 -227.59 -62.4488 11.4945 204.138 -102.772 -253.409 PRESSAVG: 16840 1.9911 -176.331 144.32 -176.713 -21.4296 -67.5682 10.4668 -22.2084 -22.8744 GPRESSAVG: 16840 5.27798 -167.761 149.364 -176.046 -25.8399 -61.9095 7.56031 -22.6766 -21.9626 TIMING: 16840 CPU: 52.9629, 0.00308676/step Wall: 52.9629, 0.00308676/step, 0.414277 hours remaining, 234.167969 MB of memory in use. ENERGY: 16840 4097.6960 20618.1077 15138.6951 250.0940 -202223.6280 2771.5452 123.7022 0.0000 52196.6710 -107027.1168 299.9750 -159223.7879 -106659.6943 300.2708 -150.3233 -126.2301 767894.2969 -14.1043 -14.1748 PRESSURE: 16880 -219.335 70.3685 -8.84425 71.7315 -272.934 172.237 -82.0241 146.904 -298.224 GPRESSURE: 16880 -185.239 47.1394 -26.5297 88.528 -183.124 194.379 -82.1447 81.2656 -348.85 PRESSAVG: 16880 150.802 -40.9707 127.121 -45.9051 -82.7712 74.3883 51.1912 89.151 35.7695 GPRESSAVG: 16880 146.054 -45.8861 119.444 -54.0571 -75.8602 69.0478 53.2943 90.806 33.6622 TIMING: 16880 CPU: 53.0868, 0.00309852/step Wall: 53.0868, 0.00309852/step, 0.415822 hours remaining, 234.167969 MB of memory in use. ENERGY: 16880 4066.3334 20582.7810 15108.3769 244.2336 -202493.4051 3047.9591 112.2587 0.0000 52153.0974 -107178.3649 299.7246 -159331.4623 -106811.0941 300.5347 -263.4977 -239.0710 768088.8257 34.6001 34.6188 PRESSURE: 16920 -206.677 -23.6242 -96.2008 9.30471 -113.113 -249.855 -83.564 -349.52 -617.919 GPRESSURE: 16920 -63.342 4.68949 14.2328 80.1537 -212.247 -184.191 -102.027 -416.734 -581.732 PRESSAVG: 16920 -12.6092 51.015 -106.514 69.6299 -62.9007 82.4572 -144.205 8.56403 -50.4045 GPRESSAVG: 16920 -13.9948 54.9936 -99.9528 78.257 -65.7245 85.7867 -151.76 6.94464 -47.8774 TIMING: 16920 CPU: 53.2101, 0.00308112/step Wall: 53.2101, 0.00308112/step, 0.413452 hours remaining, 234.167969 MB of memory in use. ENERGY: 16920 3981.4367 20620.5810 15081.4207 254.7474 -202298.2140 2664.0267 110.9890 0.0000 52418.6463 -107166.3663 301.2507 -159585.0126 -106799.4204 300.9400 -312.5698 -285.7738 769084.4543 -41.9715 -42.5322 PRESSURE: 16960 209.23 -74.5203 144.012 -37.6899 -13.0536 347.092 188.875 232.42 368.796 GPRESSURE: 16960 164.405 -166.247 114.14 -32.3924 107.183 432.356 144.163 207.996 387.497 PRESSAVG: 16960 95.842 30.8122 -13.3291 71.1925 -35.8796 42.2557 30.0799 -59.9062 -2.8956 GPRESSAVG: 16960 96.2615 19.289 -13.4019 63.13 -35.8806 41.7407 29.0343 -61.4981 -3.2518 TIMING: 16960 CPU: 53.333, 0.00307258/step Wall: 53.333, 0.00307258/step, 0.412272 hours remaining, 234.167969 MB of memory in use. ENERGY: 16960 3936.2426 20615.1716 15116.9567 224.9275 -202939.4636 3323.3275 106.0788 0.0000 52468.9126 -107147.8463 301.5396 -159616.7589 -106779.1017 301.2001 188.3243 219.6954 767080.3040 19.0223 19.0430 PRESSURE: 17000 102.372 77.0608 62.8001 142.16 286.137 40.4679 84.2522 -75.4844 290.492 GPRESSURE: 17000 180.904 125.795 78.4732 127.403 250.413 59.2743 201.979 -153.731 326.565 PRESSAVG: 17000 118.543 -43.6965 104.527 5.90344 -84.5748 115.907 143.298 -10.0636 98.6231 GPRESSAVG: 17000 114.061 -31.7492 102.006 8.978 -79.8096 107.764 151.601 -4.23801 96.4764 TIMING: 17000 CPU: 53.459, 0.00315099/step Wall: 53.459, 0.00315099/step, 0.422758 hours remaining, 234.167969 MB of memory in use. ENERGY: 17000 4064.4154 20571.5952 15101.0553 240.4309 -202936.3185 3284.5263 109.1642 0.0000 52358.5854 -107206.5461 300.9055 -159565.1315 -106836.6060 301.1900 226.3337 252.6273 767075.3416 44.1973 43.5758 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 94.4143 -33.9528 143.465 51.5503 137.557 397.88 179.575 347.408 506.563 GPRESSURE: 17040 143.339 15.0051 76.386 135.128 203.138 405.609 142.01 164.534 472.14 PRESSAVG: 17040 -78.4163 63.0523 -59.3855 135.763 -17.8336 90.8156 -36.6951 6.36019 -72.0546 GPRESSAVG: 17040 -73.2384 56.5535 -65.6613 132.973 -24.8717 94.8589 -38.3587 7.77406 -70.7803 TIMING: 17040 CPU: 53.6307, 0.0042922/step Wall: 53.6307, 0.00429219/step, 0.575821 hours remaining, 234.167969 MB of memory in use. ENERGY: 17040 3963.3339 20559.9618 15102.3702 228.4658 -202403.1823 2779.1112 118.1534 0.0000 52401.7501 -107250.0359 301.1536 -159651.7860 -106884.3901 300.2868 246.1782 272.8721 767247.0026 -56.1015 -56.2968 PRESSURE: 17080 -289.332 40.2513 39.2777 99.4522 136.185 -127.311 52.7873 -99.0673 16.0469 GPRESSURE: 17080 -195.068 -9.8972 52.6928 -13.4429 158.684 -216.865 -63.5219 51.0773 -13.9118 PRESSAVG: 17080 -32.3443 -74.8581 88.4019 0.134307 27.2154 49.4316 119.648 47.0093 -15.7256 GPRESSAVG: 17080 -39.1901 -62.617 89.7405 -9.5181 32.9801 54.0777 117.422 46.387 -14.851 TIMING: 17080 CPU: 53.7544, 0.00309083/step Wall: 53.7544, 0.00309084/step, 0.414619 hours remaining, 234.167969 MB of memory in use. ENERGY: 17080 4041.3009 20614.3361 15112.9114 242.4017 -202452.2576 2875.8338 128.3722 0.0000 52163.7167 -107273.3847 299.7856 -159437.1014 -106909.5338 300.1105 -45.7000 -16.7654 767186.2276 -6.9515 -7.0203 PRESSURE: 17120 -403.335 46.9208 -61.612 57.8533 -38.9481 -1.51824 -73.1151 68.5584 -390.385 GPRESSURE: 17120 -304.957 102.477 -16.8463 61.9058 -59.53 -77.1057 -102.754 152.969 -383.544 PRESSAVG: 17120 -102.636 -99.2624 -15.7576 -60.1795 152.63 8.70076 -7.7145 54.3168 -1.06413 GPRESSAVG: 17120 -96.3228 -98.986 -8.3041 -49.2431 149.276 10.1774 -13.444 48.001 -4.07642 TIMING: 17120 CPU: 53.8776, 0.00308213/step Wall: 53.8776, 0.00308213/step, 0.413417 hours remaining, 234.167969 MB of memory in use. ENERGY: 17120 4075.0847 20625.5836 15080.5580 234.0750 -202565.3479 2960.5218 122.6251 0.0000 52211.6097 -107255.2900 300.0608 -159466.8997 -106890.9985 300.3269 -277.5562 -249.3437 768060.5315 16.3097 16.2923 PRESSURE: 17160 -441.387 12.5918 395.485 6.243 -186.231 -340.489 309.672 -266.661 -415.987 GPRESSURE: 17160 -367.436 -49.0667 393.265 -14.419 -220.503 -350.554 190.003 -327.086 -383.504 PRESSAVG: 17160 26.639 -20.6303 150.092 -25.7545 74.4933 -130.634 107.184 -64.2708 40.754 GPRESSAVG: 17160 21.6894 -27.1497 146.399 -24.2014 77.5697 -139.396 120.49 -62.0009 41.1734 TIMING: 17160 CPU: 54.0008, 0.00307858/step Wall: 54.0008, 0.00307858/step, 0.412907 hours remaining, 234.167969 MB of memory in use. ENERGY: 17160 3959.9552 20644.5545 15128.4860 239.2632 -202483.0315 2966.2266 113.6235 0.0000 52152.8653 -107278.0573 299.7232 -159430.9226 -106921.1081 300.6505 -347.8686 -323.8142 768583.9064 47.2954 46.8109 PRESSURE: 17200 -147.128 -260.682 -98.2213 -261.616 -223.17 176.81 -242.079 166.263 -266.882 GPRESSURE: 17200 -50.4766 -151.31 -53.8889 -249.974 -239.184 217.464 -162.226 61.4698 -267.647 PRESSAVG: 17200 -16.6626 -3.97375 127.393 -10.4015 -10.3784 -42.6112 12.8281 -5.38761 -49.3504 GPRESSAVG: 17200 -11.6747 -1.11678 128.743 -12.796 -12.7835 -34.6527 6.42942 -2.74007 -51.0268 TIMING: 17200 CPU: 54.124, 0.00308087/step Wall: 54.124, 0.00308087/step, 0.413179 hours remaining, 234.167969 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: 17200 4083.5529 20572.1940 15136.6436 237.9069 -202579.8399 2967.3466 116.7269 0.0000 52203.5492 -107261.9198 300.0145 -159465.4690 -106901.1841 300.1885 -212.3931 -185.7692 768489.4043 -25.4638 -25.1616 PRESSURE: 17240 315.517 102.463 111.946 115.049 -186.548 -20.6018 -47.1521 -64.7729 159.695 GPRESSURE: 17240 272.003 77.8233 77.4234 9.48838 -115.911 -38.2339 -61.4476 -64.3677 198.201 PRESSAVG: 17240 149.267 -6.48165 146.082 2.02579 -190.283 14.2997 -11.5011 -19.5251 50.6024 GPRESSAVG: 17240 142.034 -15.9338 146.078 4.16275 -189.157 13.8256 -13.3879 -19.6955 55.5956 TIMING: 17240 CPU: 54.2464, 0.00306055/step Wall: 54.2464, 0.00306055/step, 0.410419 hours remaining, 234.167969 MB of memory in use. ENERGY: 17240 4002.3563 20600.5142 15154.9466 267.6775 -202899.4559 3214.7093 122.2608 0.0000 52230.7468 -107306.2444 300.1708 -159536.9912 -106946.1181 299.9580 96.2213 118.0979 767751.3091 3.1953 2.8244 PRESSURE: 17280 -1.85181 -249.245 314.094 -217.588 -45.0207 113.081 178.058 82.9204 172.112 GPRESSURE: 17280 74.9492 -182.212 294.918 -177.967 71.7705 164.949 65.6244 136.181 78.865 PRESSAVG: 17280 95.9363 -146.47 243.419 -122.764 -63.3805 -1.97834 92.9939 -35.9204 73.2783 GPRESSAVG: 17280 99.7183 -133.516 237.308 -129.082 -64.2585 -8.09421 93.6923 -29.7103 69.8447 TIMING: 17280 CPU: 54.369, 0.00306427/step Wall: 54.369, 0.00306427/step, 0.410884 hours remaining, 234.167969 MB of memory in use. ENERGY: 17280 4076.1643 20592.4117 15147.4358 240.0266 -202691.4706 2920.6857 116.1500 0.0000 52234.9262 -107363.6704 300.1948 -159598.5966 -106996.4627 300.4767 41.7466 75.1949 767812.3725 35.2781 35.1015 PRESSURE: 17320 -14.6942 74.442 76.7222 106.382 150.081 -306.495 -3.1673 -347.841 231.584 GPRESSURE: 17320 -13.6502 -44.6541 137.626 65.3382 137.796 -202.557 144.163 -231.688 301.813 PRESSAVG: 17320 -32.5184 -82.9725 128.934 -51.8808 -36.1612 88.5698 25.4372 55.4978 -49.9574 GPRESSAVG: 17320 -31.1911 -88.4445 134.378 -45.271 -34.5196 92.9623 21.7653 54.7795 -52.0932 TIMING: 17320 CPU: 54.4922, 0.00307987/step Wall: 54.4922, 0.00307987/step, 0.412943 hours remaining, 234.167969 MB of memory in use. ENERGY: 17320 4059.8348 20672.3509 15226.9304 264.4813 -202470.4407 2696.3275 114.4767 0.0000 52146.3361 -107289.7030 299.6857 -159436.0390 -106937.5473 300.9463 122.3236 141.9863 768021.9971 -39.5457 -39.2680 PRESSURE: 17360 33.6861 -62.0291 281.55 -10.6486 -336.39 -8.4878 238.253 -37.8163 38.3041 GPRESSURE: 17360 44.3492 -45.1421 270.149 -5.65005 -202.549 -22.2887 239.251 -77.8333 -20.869 PRESSAVG: 17360 -7.55218 -89.654 69.5783 -40.4146 4.9267 -42.7357 6.61221 -82.2406 -8.02766 GPRESSAVG: 17360 -7.46217 -87.2782 71.5848 -43.1563 6.02567 -36.1214 13.039 -94.6126 -9.11868 TIMING: 17360 CPU: 54.6163, 0.00310201/step Wall: 54.6163, 0.00310201/step, 0.415876 hours remaining, 234.167969 MB of memory in use. ENERGY: 17360 4024.0513 20715.0988 15059.2550 241.8575 -202752.6973 2969.2558 114.3613 0.0000 52361.5329 -107267.2847 300.9224 -159628.8176 -106896.5217 300.5918 -88.1333 -59.6896 767666.2218 -3.5510 -3.5184 PRESSURE: 17400 251.635 -38.1521 -107.628 -17.9858 -51.3026 155.527 -95.1485 89.203 -61.2678 GPRESSURE: 17400 278.094 17.833 -132.567 -78.7316 -74.7311 173.461 -167.02 40.2674 17.676 PRESSAVG: 17400 98.5376 -137.988 26.2381 -102.491 -49.4166 45.9885 16.2304 -7.62127 42.5118 GPRESSAVG: 17400 101.83 -128.561 23.2062 -104.15 -48.2913 40.1992 8.18167 -5.73218 39.8363 TIMING: 17400 CPU: 54.7385, 0.00305637/step Wall: 54.7385, 0.00305638/step, 0.409724 hours remaining, 234.167969 MB of memory in use. ENERGY: 17400 3968.4992 20619.0645 15112.3357 260.7499 -202428.8732 2793.7035 108.8748 0.0000 52200.7213 -107364.9242 299.9983 -159565.6455 -107001.5183 300.3414 46.3550 73.6797 767350.6108 30.5443 31.1250 PRESSURE: 17440 -358.835 -30.4236 -274.067 -14.2151 -430.478 128.231 -207.786 83.466 -39.6797 GPRESSURE: 17440 -293.988 -62.0422 -219.854 -0.756752 -362.385 145.672 -188.228 75.5003 -80.4959 PRESSAVG: 17440 -40.1435 88.1825 -102.024 110.309 45.1902 72.5093 -61.886 23.9352 -66.1085 GPRESSAVG: 17440 -44.8152 71.8553 -96.0694 110.495 43.6616 75.1406 -57.1152 21.634 -61.6806 TIMING: 17440 CPU: 54.8613, 0.00306951/step Wall: 54.8613, 0.00306951/step, 0.411451 hours remaining, 234.167969 MB of memory in use. ENERGY: 17440 3971.4629 20682.9138 15087.6299 239.2164 -202081.5399 2529.1408 122.4915 0.0000 52132.3011 -107316.3835 299.6051 -159448.6846 -106949.3370 299.9712 -276.3307 -245.6228 769429.4863 -20.3540 -20.9447 PRESSURE: 17480 -227.481 45.4637 -184.883 52.2636 34.8605 218.66 -108.586 243.034 -163.953 GPRESSURE: 17480 -162.696 84.189 -226.554 22.7981 93.7712 277.242 41.9416 27.9824 -209.12 PRESSAVG: 17480 40.0999 -4.94315 -148.166 -0.890087 -10.2312 29.3302 -67.5607 14.4436 -74.8918 GPRESSAVG: 17480 43.3471 -4.40891 -151.422 -3.18716 -10.5755 27.5134 -57.6916 21.3002 -77.7632 TIMING: 17480 CPU: 54.9839, 0.00306358/step Wall: 54.9839, 0.00306358/step, 0.410622 hours remaining, 234.167969 MB of memory in use. ENERGY: 17480 4025.8462 20551.8608 15144.2346 259.2172 -202772.0613 2777.5924 118.1060 0.0000 52562.0369 -107333.1673 302.0747 -159895.2042 -106961.8990 299.8737 -118.8579 -92.6817 768235.5400 -15.0077 -14.9972 PRESSURE: 17520 -29.5083 -142.045 158.968 -135.682 -279.653 -234.84 214.263 -152.579 172.141 GPRESSURE: 17520 29.896 -161.824 268.767 -235.771 -258.908 -188.59 28.21 -97.6049 166.814 PRESSAVG: 17520 47.4003 15.011 -81.86 19.5289 123.678 -84.7824 -11.8978 -28.4271 9.7342 GPRESSAVG: 17520 43.111 10.5161 -79.6677 27.2674 123.674 -78.1656 -16.7354 -29.2573 12.9696 TIMING: 17520 CPU: 55.1079, 0.00310005/step Wall: 55.1079, 0.00310005/step, 0.415476 hours remaining, 234.167969 MB of memory in use. ENERGY: 17520 4077.6885 20574.1266 15201.3703 243.9539 -202955.1283 3181.5203 112.1991 0.0000 52386.8477 -107177.4219 301.0679 -159564.2696 -106826.9590 300.9702 -45.6735 -20.7324 767064.5226 60.2708 59.9182 PRESSURE: 17560 28.9226 -145.601 -75.6006 -96.1802 -4.58119 -208.938 -53.4564 -59.6029 -632.39 GPRESSURE: 17560 -21.1015 -82.7431 -16.0914 31.5383 5.78237 -179.365 -123.444 -38.2349 -518.952 PRESSAVG: 17560 92.9626 -45.5093 -29.7117 -11.7904 -103.811 -163.875 18.3881 -33.5081 19.6792 GPRESSAVG: 17560 91.1702 -38.6003 -35.2523 -13.4051 -102.475 -169.899 16.0271 -42.7187 19.9762 TIMING: 17560 CPU: 55.2311, 0.0030814/step Wall: 55.2311, 0.0030814/step, 0.412942 hours remaining, 234.167969 MB of memory in use. ENERGY: 17560 4035.5092 20751.3770 15146.6800 222.1716 -202520.9072 2791.8295 122.3477 0.0000 52312.4144 -107138.5777 300.6402 -159450.9921 -106773.7431 300.4985 -202.6830 -178.0904 767444.7511 2.9435 2.8905 PRESSURE: 17600 -112.888 46.8168 37.6756 118.214 31.0764 -54.0506 -8.23151 66.9269 -45.2484 GPRESSURE: 17600 29.1989 2.02039 5.76032 -108.814 -19.7774 14.0158 -24.4469 -86.2906 -28.915 PRESSAVG: 17600 17.1432 4.04631 45.6894 65.8675 -56.0867 -136.956 24.5582 -0.667658 -29.1693 GPRESSAVG: 17600 23.2639 -6.16072 53.1713 62.4927 -60.1894 -136.209 15.8219 5.99378 -29.6477 TIMING: 17600 CPU: 55.3549, 0.00309496/step Wall: 55.3549, 0.00309496/step, 0.414724 hours remaining, 234.167969 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: 17600 4115.6837 20618.2146 15108.3202 251.1179 -202783.8078 3017.7970 121.5214 0.0000 52303.4251 -107247.7279 300.5885 -159551.1530 -106893.4935 300.7835 -42.3534 -6.4978 767417.1756 -22.7042 -22.1911 PRESSURE: 17640 -108.342 108.189 49.6852 109.824 -247.858 7.41909 6.71369 26.7041 103.503 GPRESSURE: 17640 -26.3161 257.205 -42.8743 132.371 -221.747 -62.7936 157.054 131.316 56.0424 PRESSAVG: 17640 86.1782 -16.576 57.2658 28.2569 -72.9162 -72.7332 5.98272 -8.27428 -14.3835 GPRESSAVG: 17640 78.7122 -7.43742 46.7045 35.6108 -65.0158 -71.0459 13.0589 -11.0901 -14.512 TIMING: 17640 CPU: 55.4784, 0.00308662/step Wall: 55.4784, 0.00308662/step, 0.413573 hours remaining, 234.167969 MB of memory in use. ENERGY: 17640 4065.4957 20780.2026 15159.1221 244.9758 -202741.8678 3021.8694 122.7999 0.0000 52116.1744 -107231.2279 299.5124 -159347.4023 -106878.7157 300.5106 -84.2324 -64.0068 767483.0285 -0.3738 -0.2719 PRESSURE: 17680 -19.5725 4.19629 -149.246 -16.7079 -263.258 -144.516 -136.632 -176.512 53.7277 GPRESSURE: 17680 101.196 18.2759 -167.125 -24.061 -198.39 -128.405 -214.335 -162.871 -60.6899 PRESSAVG: 17680 121.287 -9.82087 -57.0332 -18.5815 -86.0626 -55.1503 -84.2442 -52.8104 -51.5353 GPRESSAVG: 17680 125.589 -11.934 -48.1114 -22.6053 -93.6641 -63.5215 -76.5229 -51.6347 -49.2053 TIMING: 17680 CPU: 55.6013, 0.00307376/step Wall: 55.6013, 0.00307376/step, 0.411815 hours remaining, 234.167969 MB of memory in use. ENERGY: 17680 4004.5261 20533.7608 15127.1595 246.5858 -202666.8261 2899.1263 123.1174 0.0000 52425.9711 -107306.5792 301.2928 -159732.5503 -106943.1160 300.9900 -76.3677 -52.6280 767768.6876 -5.4371 -5.7602 PRESSURE: 17720 90.8799 -19.0902 -221.297 -57.9734 1.52411 73.2386 -183.351 81.5069 -222.218 GPRESSURE: 17720 108.612 -12.8783 -155.475 -45.3867 18.8643 78.8517 -90.7229 -25.1961 -175.926 PRESSAVG: 17720 19.6542 116.123 -38.9383 82.2734 -25.141 162.416 -3.83587 137.792 32.4937 GPRESSAVG: 17720 23.6236 116.443 -41.1294 88.4593 -23.9048 172.734 -14.6194 129.22 27.4406 TIMING: 17720 CPU: 55.7251, 0.0030938/step Wall: 55.7251, 0.0030938/step, 0.414466 hours remaining, 234.167969 MB of memory in use. ENERGY: 17720 4028.5190 20623.8450 15088.8772 244.8752 -202583.2509 2869.2057 109.4473 0.0000 52302.3313 -107316.1504 300.5822 -159618.4817 -106946.0350 301.0757 -43.2713 -16.1502 767890.6339 9.0023 9.0531 PRESSURE: 17760 -239.785 -135.087 192.667 -188.858 68.2324 -83.4882 227.259 -72.1928 166.123 GPRESSURE: 17760 -121.331 -169.697 172.937 -87.3342 45.9926 -44.7717 266.995 -169.419 136.528 PRESSAVG: 17760 80.375 9.12623 95.6225 -40.8887 -103.024 -24.845 129.817 -1.96611 59.6157 GPRESSAVG: 17760 77.9653 11.0188 100.352 -49.7765 -104.42 -29.3327 130.974 12.2634 61.2976 TIMING: 17760 CPU: 55.8485, 0.00308593/step Wall: 55.8485, 0.00308594/step, 0.413378 hours remaining, 234.167969 MB of memory in use. ENERGY: 17760 3946.3021 20626.5032 15206.6567 249.6011 -202592.4328 2926.5798 105.4595 0.0000 52182.8562 -107348.4742 299.8956 -159531.3304 -106978.2043 300.7443 -1.8099 20.3966 768386.7098 12.3221 11.6143 PRESSURE: 17800 -266.608 86.2253 142.244 28.0337 -258.603 -169.602 146.119 -147.023 -372.844 GPRESSURE: 17800 -335.235 114.223 117.097 -22.6244 -198.857 -164.343 170.586 -207.271 -273.591 PRESSAVG: 17800 5.93444 76.4043 -165.516 17.6323 -9.41579 -9.34348 -142.609 6.86161 -59.4756 GPRESSAVG: 17800 -0.824348 74.3686 -182.816 16.0507 -4.69478 -7.12522 -132.707 -7.04738 -56.3731 TIMING: 17800 CPU: 55.972, 0.00308641/step Wall: 55.972, 0.00308641/step, 0.413408 hours remaining, 234.167969 MB of memory in use. ENERGY: 17800 3986.2756 20588.2600 15107.7070 258.9516 -202141.5804 2605.1644 110.1964 0.0000 52122.2736 -107362.7517 299.5474 -159485.0253 -106996.8200 300.4810 -299.3514 -269.2278 769525.6749 -20.9856 -20.6307 PRESSURE: 17840 191.609 -55.9572 48.4177 -51.3627 69.5 -81.593 46.6321 -123.293 -70.5882 GPRESSURE: 17840 246.812 -100.768 55.505 28.3342 65.0948 16.4306 -15.9995 -122.635 -67.3691 PRESSAVG: 17840 6.92744 -67.0648 32.7711 -97.9274 21.1507 -117.768 31.2627 -120.137 -73.3246 GPRESSAVG: 17840 13.8731 -68.2155 39.9175 -99.207 11.5572 -110.347 27.919 -117.548 -71.7225 TIMING: 17840 CPU: 56.095, 0.00307475/step Wall: 56.095, 0.00307474/step, 0.411811 hours remaining, 234.167969 MB of memory in use. ENERGY: 17840 3978.5835 20644.6247 15143.4982 234.6432 -202600.0705 2804.0890 117.3630 0.0000 52306.7870 -107370.4820 300.6078 -159677.2690 -107004.7868 299.9092 63.5068 81.5128 768093.7697 -15.0822 -15.4307 PRESSURE: 17880 -158.399 -134.381 -24.9444 -125.482 -158.713 73.7093 -29.0148 37.3832 34.5284 GPRESSURE: 17880 -218.43 -241.122 63.3457 -113.082 -73.6221 34.1042 -83.9128 21.1177 98 PRESSAVG: 17880 -38.2824 -93.0327 65.9027 -78.1969 -27.1708 77.9982 59.8155 14.6957 -4.29317 GPRESSAVG: 17880 -34.8636 -94.6681 69.0759 -71.7225 -19.9927 70.359 46.1302 24.3697 -13.0082 TIMING: 17880 CPU: 56.2178, 0.00307135/step Wall: 56.2178, 0.00307135/step, 0.411322 hours remaining, 234.167969 MB of memory in use. ENERGY: 17880 4144.6101 20567.5247 15102.8647 257.2926 -202818.1640 3055.0316 120.8452 0.0000 52198.1250 -107371.8701 299.9833 -159569.9951 -107023.8594 300.5856 -94.1946 -64.6839 768941.1675 -23.2488 -22.6215 PRESSURE: 17920 -205.651 -230.243 -42.2043 -235.248 83.1072 29.6013 -45.8292 128.372 186.398 GPRESSURE: 17920 -112.834 -179.135 31.6667 -75.9661 82.4369 -80.8341 7.21492 138.924 165.559 PRESSAVG: 17920 -1.96513 -44.2239 -41.1536 -40.597 67.7105 -58.8108 -45.311 -14.7105 -5.93652 GPRESSAVG: 17920 -5.62167 -42.158 -37.4566 -34.9425 63.2369 -66.1417 -31.8359 -18.1959 3.11298 TIMING: 17920 CPU: 56.3413, 0.00308711/step Wall: 56.3413, 0.00308711/step, 0.413399 hours remaining, 234.167969 MB of memory in use. ENERGY: 17920 3995.7070 20547.4793 15107.0192 245.4538 -202872.0951 3234.0640 116.5027 0.0000 52259.8202 -107366.0489 300.3379 -159625.8691 -106991.4456 299.8365 21.2847 45.0537 767978.1710 19.9363 20.2427 PRESSURE: 17960 42.3135 36.2229 92.3101 -16.4594 66.2566 -374.276 110.753 -257.219 35.0716 GPRESSURE: 17960 6.64923 101.15 2.19173 -75.1084 180.448 -414.269 149.723 -169.799 59.8318 PRESSAVG: 17960 6.39254 17.0282 87.6381 -7.57026 77.8795 -138.725 97.912 -19.9215 71.8023 GPRESSAVG: 17960 -2.96223 17.2156 86.2151 -21.1053 91.8474 -127.288 98.9078 -14.5151 65.3512 TIMING: 17960 CPU: 56.4632, 0.00304789/step Wall: 56.4632, 0.00304789/step, 0.408112 hours remaining, 234.167969 MB of memory in use. ENERGY: 17960 3944.6190 20527.0900 15136.4334 253.8241 -202298.1963 2927.9698 113.7472 0.0000 52055.5707 -107338.9422 299.1641 -159394.5129 -106975.5124 300.1429 47.8805 82.3096 768733.5026 52.0248 51.4121 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 -205.861 219.597 -164.527 181.657 10.0447 -232.141 -223.967 -139.468 -212.446 GPRESSURE: 18000 -88.7048 198.239 -225.179 226.266 -15.8415 -320.344 -254.431 -53.9196 -221.921 PRESSAVG: 18000 -25.7397 -7.71318 -19.5447 -61.5151 48.0478 -102.468 -32.0253 8.57693 -85.4617 GPRESSAVG: 18000 -15.8926 -7.69496 -17.768 -51.5678 39.6114 -106.044 -35.5593 -6.41007 -85.5909 TIMING: 18000 CPU: 56.6416, 0.00445859/step Wall: 56.6416, 0.00445859/step, 0.596956 hours remaining, 234.292969 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: 18000 4061.7149 20673.7237 15133.3051 229.4474 -202674.4938 2790.4058 106.9777 0.0000 52346.1010 -107332.8182 300.8338 -159678.9192 -106964.7284 300.0737 -136.0873 -108.8224 767566.1028 -21.0512 -20.6240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 PRESSURE: 18040 -74.3061 -197.615 239.169 -197.847 72.906 -2.24819 144.631 47.1785 290.733 GPRESSURE: 18040 -18.1275 -156.959 256.655 -145.347 55.9119 74.4256 139.958 62.5276 321.108 PRESSAVG: 18040 15.0726 34.7568 111.257 17.668 86.4225 -85.3607 28.6448 -24.4243 -15.4483 GPRESSAVG: 18040 12.6695 33.3129 98.7119 18.9888 77.5589 -77.8134 19.8124 -16.4312 -6.56754 TIMING: 18040 CPU: 56.7667, 0.00312757/step Wall: 56.7667, 0.00312757/step, 0.418712 hours remaining, 234.292969 MB of memory in use. ENERGY: 18040 3999.8154 20735.3370 15174.9216 252.6316 -202604.2278 2786.9333 111.1292 0.0000 52155.1573 -107388.3023 299.7364 -159543.4597 -107029.2363 300.2837 96.4443 119.6307 767416.5243 28.6823 27.8870 PRESSURE: 18080 186.515 -7.0934 52.5136 18.6348 6.9323 180.913 16.6593 139.291 -76.8405 GPRESSURE: 18080 186.743 59.9195 96.8149 -33.6818 20.4421 78.8542 -26.8647 135.145 -4.17497 PRESSAVG: 18080 -14.0318 -31.637 97.7173 -18.5248 -22.2061 60.2214 26.7451 72.6702 30.9619 GPRESSAVG: 18080 -11.6769 -20.5799 105.579 -25.4969 -15.717 44.0143 35.6964 86.7548 24.2431 TIMING: 18080 CPU: 56.8894, 0.00306903/step Wall: 56.8894, 0.00306903/step, 0.410841 hours remaining, 234.292969 MB of memory in use. ENERGY: 18080 4089.9439 20577.2925 15166.4319 227.0083 -202289.9523 2652.0372 114.0028 0.0000 52069.1162 -107394.1196 299.2419 -159463.2358 -107033.4263 299.9290 38.8688 67.6700 768007.1877 -1.7587 -1.0503 PRESSURE: 18120 -292.49 -98.9892 257.17 -59.834 61.3464 18.6662 284.045 -50.2081 -128.679 GPRESSURE: 18120 -227.932 -60.4313 203.849 -75.1779 -17.4414 32.3685 301.507 -55.9197 -25.7765 PRESSAVG: 18120 -5.72806 23.462 110.877 64.1592 -18.4049 117.262 99.9588 59.1967 0.826898 GPRESSAVG: 18120 -6.34997 19.8422 109.905 62.401 -23.5228 125.657 101.931 55.8448 5.49497 TIMING: 18120 CPU: 57.0117, 0.00305732/step Wall: 57.0117, 0.00305732/step, 0.40924 hours remaining, 234.363281 MB of memory in use. ENERGY: 18120 4072.1285 20684.0469 15072.6160 242.9447 -202356.1959 2686.2374 110.4193 0.0000 52064.0049 -107423.7982 299.2126 -159487.8031 -107056.8392 300.0569 -119.9410 -90.3834 769436.2590 -7.7687 -8.1259 PRESSURE: 18160 -123.015 49.9143 14.3894 82.9568 -100.382 192.984 30.5949 131.931 -106.901 GPRESSURE: 18160 -25.4334 11.5615 -15.4497 102.862 -79.3678 187.377 71.5606 -17.0615 -140.366 PRESSAVG: 18160 4.13738 11.0714 -40.3274 35.9886 60.9808 110.33 -5.35756 32.8319 -3.63366 GPRESSAVG: 18160 7.94358 15.6101 -39.5448 33.0475 65.3352 100.866 -5.16597 26.3565 -10.8502 TIMING: 18160 CPU: 57.1343, 0.00306517/step Wall: 57.1343, 0.00306517/step, 0.410255 hours remaining, 234.363281 MB of memory in use. ENERGY: 18160 4026.7791 20704.5826 15087.5002 241.1941 -202934.6438 2953.3213 113.4507 0.0000 52384.9831 -107422.8327 301.0572 -159807.8158 -107054.1375 300.0655 -110.0991 -81.7224 768626.4358 20.4948 20.8095 PRESSURE: 18200 -196.232 49.4931 41.9784 75.9921 -154.818 -98.2606 76.8311 -187.61 238.305 GPRESSURE: 18200 -175.423 34.6527 31.1685 34.8821 -114.779 -20.3335 125.812 -64.2508 246.867 PRESSAVG: 18200 42.4232 29.5493 104.059 65.9964 -85.4025 -56.8245 131.53 -130.349 13.8189 GPRESSAVG: 18200 36.0934 22.1146 106.715 76.335 -86.8904 -45.2075 129.942 -132.454 21.5166 TIMING: 18200 CPU: 57.2567, 0.003058/step Wall: 57.2567, 0.003058/step, 0.409262 hours remaining, 234.363281 MB of memory in use. ENERGY: 18200 4116.4977 20644.8382 15143.2354 250.2026 -202798.9306 3011.9078 115.5342 0.0000 52015.7059 -107501.0089 298.9350 -159516.7147 -107131.8378 300.2449 -37.5818 -14.4453 767904.5002 -9.7201 -9.7602 PRESSURE: 18240 432.343 -181.372 19.752 -158.466 35.8972 130.766 68.494 98.7096 213.042 GPRESSURE: 18240 437.619 -225.667 23.464 -168.106 55.1934 -2.19845 16.9989 222.034 269.969 PRESSAVG: 18240 -75.9995 -50.9739 18.8949 -28.1067 35.7342 -58.1259 60.7158 -129.155 -12.5247 GPRESSAVG: 18240 -69.7194 -39.419 19.5355 -31.3393 37.3875 -55.8299 53.3469 -119.759 -19.89 TIMING: 18240 CPU: 57.3793, 0.00306533/step Wall: 57.3793, 0.00306533/step, 0.410209 hours remaining, 234.363281 MB of memory in use. ENERGY: 18240 3949.7195 20551.0413 15141.8006 246.2674 -202801.5869 3073.2731 121.7887 0.0000 52161.9096 -107555.7867 299.7752 -159717.6963 -107177.7324 299.0975 227.0943 254.2602 767043.1359 -17.5967 -17.4073 PRESSURE: 18280 -370.325 -118.789 296.431 -112.094 -41.1404 108.441 310.299 87.8923 -8.52377 GPRESSURE: 18280 -262.106 -94.4427 334.197 -108.89 -32.5004 63.0629 219.948 -10.5395 -43.9213 PRESSAVG: 18280 -50.9316 -79.7723 -33.2218 -67.6616 44.0944 16.5421 8.28226 -2.79019 25.8088 GPRESSAVG: 18280 -54.1001 -80.9621 -40.1657 -77.1899 40.8895 2.61371 20.638 -4.46257 31.1941 TIMING: 18280 CPU: 57.5026, 0.00308448/step Wall: 57.5026, 0.00308448/step, 0.412738 hours remaining, 234.363281 MB of memory in use. ENERGY: 18280 4035.7580 20603.5989 15119.2188 234.9767 -202886.5333 2928.0727 114.1528 0.0000 52286.5480 -107564.2076 300.4915 -159850.7555 -107197.4381 299.6938 -139.9965 -112.8426 767826.9611 6.3239 5.9945 PRESSURE: 18320 -198.92 -58.7785 95.9344 -46.4142 -9.05509 -87.7231 68.5564 -83.0083 -44.0587 GPRESSURE: 18320 -86.627 -106.523 104.248 67.8118 -74.7421 -72.117 -34.5232 58.3588 24.0917 PRESSAVG: 18320 19.9467 -37.9228 -47.5998 -32.2957 -97.2408 33.3618 -51.8723 19.9265 -115.24 GPRESSAVG: 18320 17.0884 -47.2847 -43.3581 -26.8995 -97.5493 45.3629 -52.9463 9.90016 -113.394 TIMING: 18320 CPU: 57.6257, 0.00307513/step Wall: 57.6257, 0.00307513/step, 0.411452 hours remaining, 234.363281 MB of memory in use. ENERGY: 18320 4009.0550 20612.7397 15162.8715 243.0618 -203074.9551 3022.4924 111.4989 0.0000 52322.9760 -107590.2597 300.7009 -159913.2357 -107225.0475 299.6168 -84.0112 -45.7591 768120.7000 -64.1780 -64.6182 PRESSURE: 18360 256.573 170.369 -115.209 171.996 30.213 35.5401 -102.086 65.4485 220.157 GPRESSURE: 18360 219.417 68.9715 -167.64 236.213 101.674 12.0362 -197.497 57.8484 247.901 PRESSAVG: 18360 1.89642 1.2783 -47.5583 17.0171 110.724 -5.24931 -66.9129 23.9198 19.2522 GPRESSAVG: 18360 -3.12407 1.3062 -51.4365 26.1275 117.507 -3.7601 -68.2623 17.0407 17.3146 TIMING: 18360 CPU: 57.749, 0.00308245/step Wall: 57.749, 0.00308245/step, 0.412398 hours remaining, 234.363281 MB of memory in use. ENERGY: 18360 4012.5094 20800.0166 15082.3185 231.5293 -203442.0173 3300.9310 108.0341 0.0000 52196.0465 -107710.6320 299.9714 -159906.6785 -107346.4698 300.3802 168.9808 189.6641 767134.8806 43.9574 43.8992 PRESSURE: 18400 -229.206 -84.0481 -36.8319 -131.26 -100.112 214.335 -4.56463 163.811 99.648 GPRESSURE: 18400 -203.597 -26.0041 -26.4473 -86.1639 -69.5474 175.428 45.4449 214.366 130.084 PRESSAVG: 18400 -48.693 -64.7617 -50.6945 -96.3776 7.67383 71.1092 -18.3575 61.9997 49.9706 GPRESSAVG: 18400 -44.9559 -64.6732 -47.1247 -104.492 5.07405 66.8359 -28.3302 76.8169 48.9273 TIMING: 18400 CPU: 57.872, 0.00307586/step Wall: 57.872, 0.00307587/step, 0.411482 hours remaining, 234.363281 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: 18400 3965.6116 20691.3103 15103.8320 264.2050 -203067.4899 3125.6555 104.6057 0.0000 51988.2587 -107824.0111 298.7772 -159812.2698 -107454.1574 299.0498 -76.5566 -47.6867 768516.2217 2.9838 3.0152 PRESSURE: 18440 -162.923 318.799 277.941 271.039 -246.932 -25.351 313.794 -99.5905 162.871 GPRESSURE: 18440 -128.528 205.319 173.845 276.234 -178.837 -71.08 382.268 -48.9573 136.063 PRESSAVG: 18440 -53.2416 21.042 16.3115 -25.9553 42.7305 114.453 44.3157 52.9187 1.1163 GPRESSAVG: 18440 -55.6656 27.8471 12.621 -23.2156 44.7991 119.914 58.9705 37.3697 1.80892 TIMING: 18440 CPU: 57.9947, 0.00306853/step Wall: 57.9947, 0.00306853/step, 0.410467 hours remaining, 234.363281 MB of memory in use. ENERGY: 18440 4019.8755 20674.1418 15124.3119 250.2713 -202959.0973 2946.1192 97.4341 0.0000 52020.1854 -107826.7581 298.9607 -159846.9435 -107447.6622 298.7402 -82.3280 -57.1008 768697.9548 -3.1316 -3.0192 PRESSURE: 18480 252.726 -52.3783 -211.798 -78.6152 39.3753 10.9411 -197.191 -24.6596 -87.2023 GPRESSURE: 18480 234.41 -100.007 -193.904 -93.4132 90.6697 64.3385 -18.6013 -17.2289 -42.9053 PRESSAVG: 18480 23.9786 -31.706 -13.0923 -74.264 23.6194 73.2867 12.0397 15.0283 37.9366 GPRESSAVG: 18480 24.8124 -37.4922 -13.298 -73.276 22.5424 74.2208 16.2272 19.5722 37.6599 TIMING: 18480 CPU: 58.1177, 0.0030751/step Wall: 58.1177, 0.0030751/step, 0.411312 hours remaining, 234.363281 MB of memory in use. ENERGY: 18480 3995.5383 20687.8407 15147.1481 265.3619 -203063.9168 3001.8185 111.8443 0.0000 52061.2386 -107793.1265 299.1967 -159854.3651 -107438.9186 299.4743 68.2998 94.0582 767542.9299 28.5115 28.3382 PRESSURE: 18520 -44.1391 84.9124 254.838 80.6484 38.2391 60.68 290.028 -8.58044 -77.7994 GPRESSURE: 18520 -14.0651 62.5035 183.826 -11.766 60.4562 83.5458 279.184 -65.6623 -66.2665 PRESSAVG: 18520 -48.5454 -37.9784 -20.0456 -45.8018 -40.7405 70.9755 5.2116 30.6473 -35.7195 GPRESSAVG: 18520 -47.7903 -41.5942 -23.0247 -42.3233 -42.8628 63.7962 2.52595 34.9864 -35.4399 TIMING: 18520 CPU: 58.2406, 0.00307155/step Wall: 58.2406, 0.00307155/step, 0.410803 hours remaining, 234.363281 MB of memory in use. ENERGY: 18520 4003.8943 20719.2975 15124.5238 271.9971 -203395.7250 3257.4824 107.5232 0.0000 52200.9572 -107710.0497 299.9996 -159911.0069 -107342.9958 299.9271 -27.8998 -6.6251 767732.7784 -41.6684 -42.0310 PRESSURE: 18560 43.2672 39.0178 -24.6664 33.2433 -143.093 237.792 -14.6537 150.782 146.169 GPRESSURE: 18560 -10.0672 47.7267 50.4364 55.7551 -51.4715 214.82 35.9323 192.693 195.355 PRESSAVG: 18560 109.45 -93.7234 60.7584 -92.8902 -22.0823 106.718 95.4087 22.9881 58.5464 GPRESSAVG: 18560 112.381 -88.5933 69.7048 -103.666 -21.6019 113.364 97.2878 17.9339 56.3133 TIMING: 18560 CPU: 58.3643, 0.00309229/step Wall: 58.3643, 0.0030923/step, 0.413543 hours remaining, 234.363281 MB of memory in use. ENERGY: 18560 3957.5058 20752.0329 15145.5294 248.1373 -202992.7219 2864.0147 120.1220 0.0000 52299.4972 -107605.8827 300.5659 -159905.3799 -107246.7718 300.4126 15.4477 44.6053 768537.8327 48.6380 49.0309 PRESSURE: 18600 -126.352 -61.8554 -203.86 -102.223 -109.827 202.502 -181.424 103.858 -233.293 GPRESSURE: 18600 -75.7921 -147.67 -175.98 -50.3373 -92.6618 192.933 -112.076 78.4954 -212.877 PRESSAVG: 18600 -7.73734 -108.656 -112.593 -131.111 33.25 61.041 -102.698 -37.6627 -37.7108 GPRESSAVG: 18600 -8.7862 -110.608 -111.68 -116.567 30.3155 49.9609 -115.64 -33.8071 -34.0879 TIMING: 18600 CPU: 58.4866, 0.00305875/step Wall: 58.4866, 0.00305875/step, 0.409023 hours remaining, 234.363281 MB of memory in use. ENERGY: 18600 3965.5595 20668.7310 15187.3745 240.9066 -202765.1271 2930.8029 116.9554 0.0000 52049.7758 -107605.0214 299.1308 -159654.7973 -107237.1330 300.3815 -156.4907 -127.1102 770235.2778 -4.0661 -4.1862 PRESSURE: 18640 169.697 -136.759 -68.2696 -207.595 -28.803 264.299 -83.1843 174.617 47.3267 GPRESSURE: 18640 201.66 -18.634 36.3673 -143.904 18.7847 202.027 -16.4981 214.313 64.1603 PRESSAVG: 18640 -54.9325 -58.2412 16.0051 -122.313 98.2911 203.957 12.6546 99.2583 23.7101 GPRESSAVG: 18640 -54.5115 -60.2042 12.9832 -131.124 107.576 211.093 13.3187 91.9119 13.8267 TIMING: 18640 CPU: 58.6086, 0.00304936/step Wall: 58.6086, 0.00304936/step, 0.407733 hours remaining, 234.363281 MB of memory in use. ENERGY: 18640 4092.5643 20511.4487 15177.1256 256.3798 -202932.1965 3048.9836 114.4341 0.0000 52140.6208 -107590.6396 299.6529 -159731.2604 -107225.2693 299.4956 62.7403 94.8685 768993.8274 22.3563 22.2970 PRESSURE: 18680 -291.845 92.9509 8.93294 53.9008 4.79529 139.22 -52.3108 135.641 -111.632 GPRESSURE: 18680 -243.853 39.0902 121.255 33.8833 71.9768 144.558 -57.4083 118.301 -141.996 PRESSAVG: 18680 -128.523 77.7894 45.5973 23.1512 155.3 99.1937 4.31758 70.2576 -33.9451 GPRESSAVG: 18680 -122.757 73.1829 45.7826 18.438 145.965 101.683 8.89392 77.7377 -31.4465 TIMING: 18680 CPU: 58.7308, 0.00305437/step Wall: 58.7308, 0.00305437/step, 0.408369 hours remaining, 234.363281 MB of memory in use. ENERGY: 18680 4039.5910 20642.0713 15139.9305 247.0707 -202953.3209 3013.7944 119.2971 0.0000 52091.5707 -107659.9953 299.3710 -159751.5659 -107291.0575 299.8355 -132.8937 -104.6242 769753.4102 -2.3892 -2.7461 PRESSURE: 18720 -115.804 -4.51409 310.078 -5.44328 -51.3531 135.486 246.796 141.853 261.043 GPRESSURE: 18720 -116.581 -105.325 259.974 -101.479 0.738585 70.3896 147.734 154.689 290.474 PRESSAVG: 18720 -117.303 26.2314 165.271 5.98215 39.6882 60.786 100.881 59.9705 -41.7695 GPRESSAVG: 18720 -123.1 35.6029 163.91 8.8787 41.3043 52.5491 96.9971 63.1357 -36.1166 TIMING: 18720 CPU: 58.8533, 0.003062/step Wall: 58.8533, 0.003062/step, 0.409355 hours remaining, 234.363281 MB of memory in use. ENERGY: 18720 4016.2221 20497.2529 15116.7937 265.9203 -202996.2173 3087.5965 112.7676 0.0000 52355.1160 -107544.5481 300.8856 -159899.6642 -107173.0964 299.5389 31.2953 58.2106 770329.7526 -39.7948 -39.3043 PRESSURE: 18760 -174.198 -2.29819 41.3064 90.7142 -146.183 253.951 50.0612 211.042 255.067 GPRESSURE: 18760 -108.476 -21.5012 4.54051 174.733 -179.206 233.278 47.6077 233.897 300.567 PRESSAVG: 18760 1.36521 -30.2181 16.2585 16.9014 -42.2355 61.395 -0.700299 48.0809 -17.737 GPRESSAVG: 18760 2.23313 -30.3547 11.9564 16.8967 -45.3878 66.6196 12.9399 39.0854 -14.4554 TIMING: 18760 CPU: 58.9765, 0.00308085/step Wall: 58.9765, 0.00308085/step, 0.411841 hours remaining, 234.363281 MB of memory in use. ENERGY: 18760 4006.7016 20725.1353 15084.1060 240.2335 -202858.2396 3071.8243 108.6483 0.0000 52081.9787 -107539.6119 299.3158 -159621.5906 -107178.0949 299.5769 -21.7714 4.2949 769669.0069 -19.5358 -19.2034 PRESSURE: 18800 -200.476 -205.845 -28.9145 -86.1411 50.6463 128.778 -62.2472 101.712 -162.022 GPRESSURE: 18800 -151.189 -247.162 -70.8124 87.5354 53.6253 184.871 -192.792 12.1731 -147.235 PRESSAVG: 18800 42.2488 -58.346 58.0858 57.3507 -22.9642 164.974 53.6939 124.301 25.4426 GPRESSAVG: 18800 36.6212 -59.0557 62.2348 68.3631 -18.0117 164.351 43.8296 125.595 24.5646 TIMING: 18800 CPU: 59.0989, 0.0030592/step Wall: 59.0989, 0.0030592/step, 0.408913 hours remaining, 234.363281 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: 18800 4048.0525 20676.6365 15097.5628 261.1895 -203079.2536 3008.5975 102.2868 0.0000 52398.9048 -107486.0232 301.1372 -159884.9280 -107121.1959 299.7376 -103.9504 -81.5996 768770.0998 14.9090 14.3914 PRESSURE: 18840 146.518 -184.114 68.9809 -89.615 -136.435 -250.601 18.455 -231.694 -288.131 GPRESSURE: 18840 132.126 -109.834 106.38 -68.3913 -48.0181 -142.856 -41.6468 -158.914 -268.951 PRESSAVG: 18840 -6.44642 -138.917 22.4675 -27.091 -7.5515 -4.35802 -19.2339 -7.99644 28.1184 GPRESSAVG: 18840 0.190626 -141.601 28.0869 -32.6885 -6.745 -10.0186 -19.4078 -2.33063 19.912 TIMING: 18840 CPU: 59.222, 0.00307768/step Wall: 59.222, 0.00307767/step, 0.411348 hours remaining, 234.363281 MB of memory in use. ENERGY: 18840 3983.4389 20629.0888 15093.2556 251.6740 -202972.1944 3076.2297 101.9246 0.0000 52414.2309 -107422.3519 301.2253 -159836.5828 -107048.2998 300.3713 -92.6827 -61.6141 768847.1509 4.7068 4.4525 PRESSURE: 18880 38.8923 1.56957 -11.5919 16.5095 113.013 -127.373 -88.2431 -53.8722 34.573 GPRESSURE: 18880 91.1769 -115.639 -10.1152 -75.244 156.988 -147.538 -0.377181 -63.5538 1.70692 PRESSAVG: 18880 13.5721 -157.791 82.8862 -106.225 36.1305 -76.1768 20.7385 -41.0668 -1.48369 GPRESSAVG: 18880 14.8502 -152.588 81.5671 -115.73 34.6492 -71.6195 20.5437 -41.6873 -0.50398 TIMING: 18880 CPU: 59.3447, 0.0030675/step Wall: 59.3447, 0.0030675/step, 0.409954 hours remaining, 234.363281 MB of memory in use. ENERGY: 18880 4016.4843 20708.1333 15182.1849 248.2595 -203015.2869 3091.8382 119.2968 0.0000 52167.8465 -107481.2434 299.8093 -159649.0899 -107111.1536 300.3117 62.1595 83.2905 768738.5093 16.0730 16.3318 PRESSURE: 18920 -97.8033 -192.35 134.603 -206.349 205.663 4.27275 26.7993 147.507 -92.4166 GPRESSURE: 18920 30.3896 -156.471 144.294 -149.387 148.523 -58.363 -41.0975 198.184 -71.1891 PRESSAVG: 18920 -31.0807 -65.1298 42.2997 -66.4993 -34.2306 -97.5692 -57.7844 13.8871 -23.2401 GPRESSAVG: 18920 -26.5125 -76.8076 34.6902 -55.9609 -37.6965 -100.349 -48.2772 16.3542 -25.1577 TIMING: 18920 CPU: 59.4679, 0.0030816/step Wall: 59.4679, 0.0030816/step, 0.411805 hours remaining, 234.363281 MB of memory in use. ENERGY: 18920 3999.9080 20728.4662 15139.5014 262.9441 -203106.1796 3201.2294 115.7204 0.0000 52312.8421 -107345.5680 300.6426 -159658.4101 -106982.5625 299.7536 5.1477 35.9079 767705.9164 -29.5171 -29.7889 PRESSURE: 18960 -187.534 162.445 -99.9392 134.23 -132.43 145.463 -169.524 252.811 -50.401 GPRESSURE: 18960 -176.735 65.541 -61.3977 114.08 -57.4319 32.3272 -233.761 302.138 -68.7581 PRESSAVG: 18960 2.12045 -35.1818 34.8009 -62.207 17.6106 43.2846 -53.16 175.938 0.765819 GPRESSAVG: 18960 -7.59233 -26.9851 37.9779 -65.1062 17.9579 51.3309 -57.1321 166.48 10.5944 TIMING: 18960 CPU: 59.591, 0.00307555/step Wall: 59.591, 0.00307555/step, 0.410962 hours remaining, 234.363281 MB of memory in use. ENERGY: 18960 4035.8971 20623.4208 15159.5352 253.1915 -203024.9090 2985.9457 116.1351 0.0000 52483.8362 -107366.9474 301.6253 -159850.7835 -106991.3374 300.6053 -123.4548 -100.9750 768410.9073 6.8323 6.9866 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 -188.562 -53.9228 136.076 -47.5691 150.946 91.3096 118.276 58.5912 -621.538 GPRESSURE: 19000 -76.967 -35.3195 66.6892 31.4907 84.1397 74.4546 47.8235 180.415 -595.728 PRESSAVG: 19000 51.7742 24.5206 9.85887 13.1929 -40.0072 25.7745 -35.5887 57.592 -16.4564 GPRESSAVG: 19000 54.7317 27.2138 12.6913 7.81214 -40.2422 22.4537 -39.6497 57.5713 -20.8827 TIMING: 19000 CPU: 59.7601, 0.00422845/step Wall: 59.7601, 0.00422845/step, 0.564968 hours remaining, 234.363281 MB of memory in use. ENERGY: 19000 4051.1222 20548.7442 15101.2627 248.0804 -202756.0801 2967.3630 117.3200 0.0000 52241.2306 -107480.9570 300.2311 -159722.1875 -107117.5569 300.3353 -219.7181 -196.1850 767894.9149 -1.5632 -2.1311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 PRESSURE: 19040 156.57 -116.717 297.254 -86.9839 -217.192 -51.4747 309.901 -123.842 72.0397 GPRESSURE: 19040 118.834 -125.473 327.681 -72.4354 -78.0981 -131.8 320.529 -79.9585 51.7883 PRESSAVG: 19040 -30.4442 30.1096 11.7189 49.8887 50.7392 -7.04881 15.5064 -74.9117 62.2887 GPRESSAVG: 19040 -34.9112 30.3899 21.3208 48.0226 56.9527 -4.20586 15.8618 -71.1592 63.0575 TIMING: 19040 CPU: 59.8843, 0.00310554/step Wall: 59.8843, 0.00310554/step, 0.4149 hours remaining, 234.363281 MB of memory in use. ENERGY: 19040 3986.8526 20682.6983 15085.3056 233.6033 -202761.8239 2819.6439 113.2574 0.0000 52397.9444 -107442.5184 301.1317 -159840.4628 -107072.4222 300.3438 3.8058 30.8413 768407.5012 27.5279 28.3663 PRESSURE: 19080 -221.955 165.921 -60.0109 201.148 -273.108 245.723 -5.14238 181.309 98.2318 GPRESSURE: 19080 -156.084 165.436 -41.8425 153.696 -290.845 212.776 -18.3544 265.68 130.081 PRESSAVG: 19080 139.516 -3.35482 83.9747 33.5511 -156.884 -19.1756 112.5 -81.9214 -59.731 GPRESSAVG: 19080 137.544 -4.21395 70.0212 31.0343 -159.897 -27.9098 114.542 -74.6409 -56.3907 TIMING: 19080 CPU: 60.0068, 0.00306106/step Wall: 60.0068, 0.00306107/step, 0.408925 hours remaining, 234.363281 MB of memory in use. ENERGY: 19080 3949.3578 20721.8581 15171.9822 243.9980 -202770.8829 2973.0969 109.8958 0.0000 52215.3579 -107385.3363 300.0824 -159600.6942 -107020.0231 300.0486 -132.2770 -105.6159 769181.3060 -25.6997 -26.2481 PRESSURE: 19120 -312.523 -112.957 175.904 -95.1211 -319.447 85.311 273.446 13.8001 -42.7135 GPRESSURE: 19120 -366.365 -31.1796 203.317 -191.077 -244.81 -19.5734 321.898 -183.07 31.7392 PRESSAVG: 19120 94.7858 -42.9312 -85.7174 -11.522 -72.6638 28.3297 9.39373 -41.0539 72.8897 GPRESSAVG: 19120 98.7863 -43.0272 -78.9701 -4.79462 -73.3897 27.6873 6.3506 -47.5971 69.1855 TIMING: 19120 CPU: 60.1293, 0.00306255/step Wall: 60.1293, 0.00306255/step, 0.409089 hours remaining, 234.363281 MB of memory in use. ENERGY: 19120 4003.6937 20564.8422 15095.9604 237.3354 -202773.9958 3083.8876 108.9701 0.0000 52153.9657 -107525.3407 299.7296 -159679.3064 -107157.5250 299.7779 -224.8947 -193.1455 768910.8315 31.6706 31.5274 PRESSURE: 19160 35.0322 6.85533 -269.05 27.5259 -178.057 43.6797 -218.102 15.8909 -82.1723 GPRESSURE: 19160 19.2186 -50.5344 -371.177 40.7813 -75.0865 119.625 -229.507 -39.8069 -98.8263 PRESSAVG: 19160 48.5216 -2.07918 -91.381 18.3875 -94.774 18.1896 -21.1193 -36.5629 -7.46552 GPRESSAVG: 19160 45.0414 -7.37111 -101.212 22.2564 -95.1689 18.8996 -14.2849 -29.7062 -4.83947 TIMING: 19160 CPU: 60.2518, 0.00306371/step Wall: 60.2518, 0.00306371/step, 0.409209 hours remaining, 234.363281 MB of memory in use. ENERGY: 19160 3991.7822 20559.1742 15101.7888 231.4130 -202803.8419 2878.9038 117.7445 0.0000 52314.9916 -107608.0438 300.6550 -159923.0354 -107233.8485 299.8964 -75.0657 -51.5647 768373.9389 -17.9060 -18.3223 PRESSURE: 19200 -96.3608 125.596 -25.5883 130.529 45.7543 -0.248864 -2.76047 -7.68982 124.269 GPRESSURE: 19200 -30.8139 144.789 32.5097 108.28 58.6853 -17.0916 -38.2047 106.456 123.477 PRESSAVG: 19200 -21.4966 -95.0416 -72.7195 -87.1162 54.404 58.6027 -32.4715 48.9326 61.3404 GPRESSAVG: 19200 -15.9207 -97.516 -61.051 -85.7052 51.4398 61.9495 -26.4718 41.5321 59.0181 TIMING: 19200 CPU: 60.3754, 0.00308877/step Wall: 60.3754, 0.00308877/step, 0.412522 hours remaining, 234.363281 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: 19200 3998.3408 20684.5551 15154.7480 275.8990 -202929.5998 3004.3130 121.2977 0.0000 52038.0676 -107652.3786 299.0635 -159690.4462 -107287.2574 299.8776 24.5542 50.4494 768425.4051 31.4159 31.5124 PRESSURE: 19240 -111.386 138.658 -151.6 122.348 -318.275 93.3479 -148.136 76.3157 -79.0456 GPRESSURE: 19240 -112.089 177.869 -175.446 39.0094 -181.551 49.1127 -89.7427 88.1875 -127.79 PRESSAVG: 19240 -84.5237 35.8058 20.9147 25.988 5.31008 11.3708 37.1837 -2.65881 22.3902 GPRESSAVG: 19240 -88.0114 50.5393 26.9063 21.2657 10.3942 13.12 17.873 -4.37361 21.3747 TIMING: 19240 CPU: 60.498, 0.00306634/step Wall: 60.498, 0.00306634/step, 0.409493 hours remaining, 234.363281 MB of memory in use. ENERGY: 19240 3963.2447 20635.2907 15130.9361 241.1627 -202370.8073 2607.3188 112.1032 0.0000 52035.1888 -107645.5623 299.0469 -159680.7511 -107274.0073 299.8655 -169.5688 -140.4769 769036.8159 -18.9411 -18.7475 PRESSURE: 19280 144.971 124.466 139.438 130.549 316.49 9.13462 123.283 -25.1403 341.128 GPRESSURE: 19280 167.971 156.646 176.993 66.4019 281.273 21.676 95.5923 93.3447 433.634 PRESSAVG: 19280 41.6597 24.3286 -10.6764 14.0395 100.311 16.2239 -29.4087 -15.426 12.6913 GPRESSAVG: 19280 42.1145 17.7874 -11.3058 4.19199 98.5478 15.5781 -23.9404 -11.2713 13.8816 TIMING: 19280 CPU: 60.6209, 0.00307227/step Wall: 60.6209, 0.00307227/step, 0.41025 hours remaining, 234.363281 MB of memory in use. ENERGY: 19280 3943.3743 20498.9086 15119.7253 244.8501 -203177.1109 3361.4221 106.2690 0.0000 52179.5430 -107723.0185 299.8766 -159902.5615 -107358.9325 299.6017 267.5294 294.2925 767284.0271 51.5539 51.5146 PRESSURE: 19320 34.7856 -78.9436 54.3403 -29.1618 -154.097 -186.59 14.3124 -176.945 -67.5218 GPRESSURE: 19320 12.1236 -126.391 -27.3104 133.22 -21.6557 -155.339 -37.1781 -230.782 -104.456 PRESSAVG: 19320 60.0793 35.6442 27.9791 59.5261 -95.4468 -78.3002 -1.31135 -92.7327 -11.8743 GPRESSAVG: 19320 61.5813 35.6599 16.5785 69.0898 -101.365 -78.5872 1.94923 -88.9886 -8.96221 TIMING: 19320 CPU: 60.7431, 0.00305369/step Wall: 60.7431, 0.00305369/step, 0.407735 hours remaining, 234.363281 MB of memory in use. ENERGY: 19320 3966.7739 20623.1644 15151.9544 243.8555 -202868.8813 2819.3791 109.0468 0.0000 52045.2195 -107909.4876 299.1046 -159954.7071 -107542.3909 299.8857 -62.2778 -37.9961 767607.1699 -15.7473 -16.2487 PRESSURE: 19360 -62.243 23.7614 -87.3064 58.7548 27.0572 -5.82413 -109.194 43.9824 -518.209 GPRESSURE: 19360 -45.3621 18.2621 6.70215 -71.4005 -8.68328 -72.1556 8.22506 120.331 -421.431 PRESSAVG: 19360 -85.5207 -42.9949 -3.13175 1.9222 59.3226 69.9315 -34.6105 91.534 -34.1321 GPRESSAVG: 19360 -86.6091 -46.2656 -2.84664 -4.20722 66.1022 69.2279 -39.695 81.7098 -38.7077 TIMING: 19360 CPU: 60.8654, 0.0030594/step Wall: 60.8654, 0.0030594/step, 0.408464 hours remaining, 234.363281 MB of memory in use. ENERGY: 19360 3953.0044 20716.4900 15090.9340 255.4311 -202988.7444 2991.8018 118.9358 0.0000 51849.3901 -108012.7572 297.9792 -159862.1473 -107652.4081 298.3775 -184.4650 -158.4923 767075.6844 -20.1101 -19.7382 PRESSURE: 19400 -107.794 -27.4198 81.6855 -18.5749 -130.357 -21.6595 99.6109 61.3746 -4.38361 GPRESSURE: 19400 -149.311 18.1421 56.4617 30.6075 40.8319 -23.5424 -53.3166 62.2904 -56.5437 PRESSAVG: 19400 -142.352 -42.3258 19.2756 -15.6616 -15.8204 16.4187 29.9196 88.7809 52.9666 GPRESSAVG: 19400 -141.907 -43.5147 19.3763 -4.05681 -20.2211 17.0754 36.6505 91.4508 55.8642 TIMING: 19400 CPU: 60.9891, 0.00309127/step Wall: 60.9891, 0.00309127/step, 0.412684 hours remaining, 234.363281 MB of memory in use. ENERGY: 19400 3951.2544 20663.0776 15111.0046 248.1835 -203049.7199 3101.7907 112.0832 0.0000 51768.3869 -108093.9389 297.5136 -159862.3258 -107736.2970 298.3775 -80.8447 -55.0076 767292.1712 -35.0685 -35.4214 PRESSURE: 19440 -183.634 151.389 66.1405 140.315 195.392 -33.0084 57.9833 9.27692 -177.651 GPRESSURE: 19440 -146.792 54.2467 89.8242 101.574 236.079 -44.18 176.185 65.6989 -177.042 PRESSAVG: 19440 -125.091 -34.1054 14.8414 -40.4454 71.1898 68.058 20.031 141.455 13.8941 GPRESSAVG: 19440 -122.798 -29.999 16.1522 -45.9131 77.6455 70.5071 20.6106 145.529 6.66115 TIMING: 19440 CPU: 61.1125, 0.00308659/step Wall: 61.1125, 0.00308659/step, 0.412026 hours remaining, 234.367188 MB of memory in use. ENERGY: 19440 4002.5439 20318.7479 15132.2204 248.4152 -203322.6460 3281.5852 107.0405 0.0000 52112.8025 -108119.2904 299.4930 -160232.0929 -107752.3393 298.4915 -55.2976 -29.2514 767279.4444 -13.3359 -12.8305 PRESSURE: 19480 252.727 -44.432 -54.153 -80.4131 117.686 -18.8677 -121.55 -14.2091 -259.414 GPRESSURE: 19480 263.647 83.2535 -149.707 80.8723 126.122 62.4683 -120.559 -40.8846 -209.027 PRESSAVG: 19480 -19.6929 -1.41403 96.0175 -24.3167 68.1212 25.1693 60.9742 25.2407 -70.1271 GPRESSAVG: 19480 -17.9223 -0.127221 90.6526 -22.7991 60.0846 27.369 70.627 22.4242 -64.4446 TIMING: 19480 CPU: 61.2351, 0.00306317/step Wall: 61.2351, 0.00306317/step, 0.408865 hours remaining, 234.367188 MB of memory in use. ENERGY: 19480 3972.0645 20592.6241 15154.0603 232.3853 -202902.8609 2874.3080 111.2517 0.0000 51792.1136 -108174.0534 297.6500 -159966.1670 -107817.4601 298.1350 36.9999 60.2473 768539.5698 -7.2329 -7.4274 PRESSURE: 19520 -117.884 118.303 116.032 114.656 -218.752 62.1658 -1.57889 9.04456 205.94 GPRESSURE: 19520 -59.6155 -18.2836 137.795 63.2516 -159.939 59.9219 84.0856 48.1936 171.03 PRESSAVG: 19520 162.023 105.625 38.3757 82.9209 -41.1126 25.6532 -54.4672 17.7759 -5.25358 GPRESSAVG: 19520 161.76 102.584 35.6208 80.024 -35.3608 18.7575 -72.3597 19.4067 -11.1064 TIMING: 19520 CPU: 61.3584, 0.00308265/step Wall: 61.3584, 0.00308265/step, 0.411431 hours remaining, 234.367188 MB of memory in use. ENERGY: 19520 3914.6466 20666.6950 15132.9442 242.1317 -202945.3521 2992.7406 107.9692 0.0000 51734.3926 -108153.8322 297.3183 -159888.2248 -107792.0139 297.5771 -43.5651 -16.1748 768568.7240 38.5524 38.4308 PRESSURE: 19560 91.0702 -47.2068 63.2136 -32.0975 -168.957 -27.3672 -39.2459 -126.535 -55.7651 GPRESSURE: 19560 31.1453 0.42946 78.378 -48.5886 -135.83 113.965 20.8483 -110.729 48.8551 PRESSAVG: 19560 23.8813 -43.412 -29.0743 -38.0449 13.256 105.488 -139.326 26.6393 -20.6792 GPRESSAVG: 19560 18.0546 -43.274 -21.8805 -38.3323 15.2935 110.536 -131.942 22.4603 -17.2166 TIMING: 19560 CPU: 61.4817, 0.00308345/step Wall: 61.4817, 0.00308345/step, 0.411504 hours remaining, 234.367188 MB of memory in use. ENERGY: 19560 3885.5009 20425.6560 15101.3848 254.5795 -202818.9113 3091.8428 112.1008 0.0000 51775.9809 -108171.8656 297.5573 -159947.8465 -107803.3081 298.1261 -44.5508 -18.6098 769504.4656 5.4860 5.3772 PRESSURE: 19600 -120.333 47.4739 42.4246 57.45 95.8564 35.1692 35.8769 -59.4571 -179.752 GPRESSURE: 19600 -18.3979 81.8702 3.45517 12.4968 90.547 74.3768 152.84 -140.399 -196.168 PRESSAVG: 19600 -6.26729 -114.235 81.9568 -98.8573 -94.2596 112.004 26.6535 -0.229884 20.9335 GPRESSAVG: 19600 -3.1628 -108.531 82.484 -90.5454 -96.7914 102.33 17.7238 6.41852 20.4598 TIMING: 19600 CPU: 61.6059, 0.00310442/step Wall: 61.6059, 0.00310441/step, 0.414267 hours remaining, 234.367188 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: 19600 3981.2358 20408.2599 15073.6929 231.2883 -203179.8337 3349.7188 110.0083 0.0000 51869.9171 -108155.7126 298.0971 -160025.6296 -107790.7463 297.9869 -68.0763 -41.3398 769557.0661 -26.5311 -26.4981 PRESSURE: 19640 304.93 136.579 187.157 163.821 197.823 230.014 241.768 209.919 213.296 GPRESSURE: 19640 330.66 157.424 216.388 138.573 230.379 278.984 110.173 51.1299 212.874 PRESSAVG: 19640 -23.0204 77.4812 -43.3915 89.7329 -26.5759 142.023 -5.67695 77.2063 0.256447 GPRESSAVG: 19640 -27.6746 74.7462 -38.8785 80.4873 -22.6221 153.067 1.83882 69.3032 -0.837043 TIMING: 19640 CPU: 61.7285, 0.0030655/step Wall: 61.7285, 0.00306551/step, 0.409041 hours remaining, 234.367188 MB of memory in use. ENERGY: 19640 4033.6472 20343.1112 15111.2172 253.7226 -203021.2461 3360.3859 106.5905 0.0000 51608.6122 -108203.9594 296.5954 -159812.5716 -107844.9011 297.4286 238.6828 257.9708 768289.4225 -16.4466 -17.0446 PRESSURE: 19680 76.1467 -2.50329 -170.937 45.0298 -157.337 46.9621 -121.663 67.4612 -198.34 GPRESSURE: 19680 133.444 -103.291 -86.4453 120.356 -129.908 33.952 -84.4597 212.365 -199.967 PRESSAVG: 19680 160.309 106.36 37.4427 144.906 -60.5931 76.7921 76.7044 76.232 3.56432 GPRESSAVG: 19680 162.88 107.58 33.6744 156.933 -63.4655 81.0834 68.731 74.6164 3.73296 TIMING: 19680 CPU: 61.8511, 0.00306594/step Wall: 61.8511, 0.00306594/step, 0.409065 hours remaining, 234.367188 MB of memory in use. ENERGY: 19680 4000.5569 20387.4930 15133.3453 231.5039 -202926.8358 3037.3225 98.6398 0.0000 51881.1191 -108156.8552 298.1615 -160037.9743 -107787.3836 297.4813 -93.1768 -65.4769 768576.2277 34.4266 34.3825 PRESSURE: 19720 268.295 41.1131 -38.9426 112.69 -12.0678 -8.79529 -18.7535 36.3687 249.52 GPRESSURE: 19720 234.497 9.90926 21.881 71.5751 60.6957 28.1117 -1.92866 2.86425 268.523 PRESSAVG: 19720 -45.5004 -41.1618 -25.9141 16.3467 8.98135 -56.0429 22.0048 -31.917 -14.5347 GPRESSAVG: 19720 -41.7718 -44.1752 -25.4924 0.858874 7.928 -63.3392 24.3769 -14.2227 -17.3652 TIMING: 19720 CPU: 61.9739, 0.00306859/step Wall: 61.9739, 0.00306859/step, 0.409384 hours remaining, 234.367188 MB of memory in use. ENERGY: 19720 3939.7976 20483.7784 15136.3201 234.6682 -202605.1426 3000.1446 105.2657 0.0000 51668.5457 -108036.6223 296.9398 -159705.1680 -107678.5738 297.6838 168.5824 187.9054 768062.4714 -17.0179 -17.0697 PRESSURE: 19760 -321.315 14.9237 113.592 84.1145 -565.968 -115.465 74.6506 -117.845 115.433 GPRESSURE: 19760 -312.286 47.9394 176.609 160.199 -492.062 -217.762 15.2299 -240.795 122.73 PRESSAVG: 19760 43.5574 -195.344 78.5837 -118.661 54.6138 -35.609 69.1194 -1.1622 -59.7465 GPRESSAVG: 19760 41.9466 -187.525 77.635 -117.908 52.0009 -37.8941 75.8725 -9.10101 -55.9956 TIMING: 19760 CPU: 62.0964, 0.00306148/step Wall: 62.0964, 0.00306148/step, 0.408401 hours remaining, 234.367188 MB of memory in use. ENERGY: 19760 3995.2253 20432.7634 15148.3799 236.7712 -202696.4974 2884.4701 117.1075 0.0000 51849.1447 -108032.6353 297.9777 -159881.7801 -107663.7516 297.9231 -257.2833 -227.2062 769162.0310 12.8082 12.6506 PRESSURE: 19800 -23.8235 -189.971 -15.6298 -132.602 -408.445 -211.55 -125.121 -207.319 -478.398 GPRESSURE: 19800 -10.2749 -227.963 7.02041 -155.082 -434.433 -81.1274 -127.4 -93.0509 -403.631 PRESSAVG: 19800 -19.169 -30.3813 47.6964 20.3167 -61.6346 12.0758 -45.1215 15.0946 -10.3963 GPRESSAVG: 19800 -15.3807 -43.8163 50.6182 25.8463 -63.906 22.2567 -51.7152 9.01566 -10.9895 TIMING: 19800 CPU: 62.2196, 0.00308219/step Wall: 62.2196, 0.00308219/step, 0.411129 hours remaining, 234.367188 MB of memory in use. ENERGY: 19800 4003.0298 20492.4782 15117.1353 228.2457 -202713.9236 2796.2557 106.3529 0.0000 52030.2744 -107940.1516 299.0187 -159970.4260 -107572.2990 298.8249 -303.5555 -282.7796 767861.7180 -30.4000 -30.0921 PRESSURE: 19840 113.645 -6.37811 28.4989 36.7396 559.261 -241.645 -38.6793 -257.414 200.168 GPRESSURE: 19840 212.154 34.9137 28.3365 91.7693 575.638 -273.777 -18.0505 -259.786 172.097 PRESSAVG: 19840 -22.8154 -58.7616 125.385 -0.389082 -62.9704 -19.3608 37.6983 -38.2227 -69.353 GPRESSAVG: 19840 -28.1445 -51.9374 125.841 11.7122 -55.7291 -27.3994 35.4439 -41.0075 -72.7696 TIMING: 19840 CPU: 62.3428, 0.00308013/step Wall: 62.3428, 0.00308013/step, 0.410821 hours remaining, 234.367188 MB of memory in use. ENERGY: 19840 3956.6155 20484.1770 15139.8618 255.9618 -203019.1007 3221.7401 103.9630 0.0000 51972.0518 -107884.7298 298.6841 -159856.7817 -107525.1830 298.6892 291.0249 319.9630 767771.3743 -51.7129 -52.2144 PRESSURE: 19880 132.539 100.948 96.654 103.254 461.101 -39.8696 48.4258 -31.6014 310.601 GPRESSURE: 19880 231.308 156.809 6.06961 28.976 409.483 -6.04418 50.0445 36.2394 341.817 PRESSAVG: 19880 -13.7503 -99.3658 103.406 -80.6528 43.7412 -53.835 44.0728 -65.6253 14.8304 GPRESSAVG: 19880 -11.5835 -103.043 102.083 -99.4699 43.4789 -55.9142 46.4244 -61.374 15.0353 TIMING: 19880 CPU: 62.4663, 0.00308584/step Wall: 62.4663, 0.00308584/step, 0.411548 hours remaining, 234.367188 MB of memory in use. ENERGY: 19880 3959.7017 20475.5126 15137.2504 240.2936 -203120.1328 3355.0735 106.9829 0.0000 51951.0630 -107894.2551 298.5635 -159845.3181 -107534.7805 298.9096 301.4139 327.5362 767709.8096 14.9404 15.6436 PRESSURE: 19920 366.916 -16.9289 117.617 -30.49 -203.773 -155.954 71.2325 -124.022 374.088 GPRESSURE: 19920 350.893 -66.6103 217.052 -31.1133 -142.553 -140.697 95.9747 -98.3001 396.35 PRESSAVG: 19920 -99.4584 5.6941 -24.2759 -6.53166 24.3522 6.00941 -61.0278 40.1175 53.6453 GPRESSAVG: 19920 -100.666 15.1637 -28.9199 -1.27037 22.8849 17.0873 -54.6281 42.344 54.8737 TIMING: 19920 CPU: 62.5895, 0.00307991/step Wall: 62.5895, 0.00307991/step, 0.410723 hours remaining, 234.367188 MB of memory in use. ENERGY: 19920 4061.1747 20383.9721 15081.1277 263.8227 -203208.7568 3279.4244 113.7361 0.0000 52126.9632 -107898.5359 299.5744 -160025.4991 -107537.0118 298.9016 179.0770 201.5631 767565.4225 -7.1536 -7.6359 PRESSURE: 19960 -89.8698 26.6978 -267.626 -0.0829345 -142.504 -134.613 -285.452 -79.416 2.52887 GPRESSURE: 19960 -155.095 -63.7377 -379.468 33.9264 -26.1317 -147.019 -354.469 48.4597 32.1186 PRESSAVG: 19960 101.436 24.6057 -44.9885 9.47929 -28.7225 27.7509 -84.6821 66.654 26.7288 GPRESSAVG: 19960 104.428 19.9361 -38.2458 4.0164 -33.1258 21.4344 -92.8875 59.0253 30.2712 TIMING: 19960 CPU: 62.7126, 0.00307859/step Wall: 62.7126, 0.00307859/step, 0.410513 hours remaining, 234.367188 MB of memory in use. ENERGY: 19960 3950.0857 20507.8759 15174.6290 245.1119 -202988.4449 3118.2795 111.9736 0.0000 51994.3766 -107886.1128 298.8124 -159880.4894 -107525.5761 298.8526 -76.6151 -49.7026 767428.2357 33.1473 33.8578 PRESSURE: 20000 16.9933 -83.4001 251.24 -84.733 106.728 -31.8858 259.23 -29.7491 -59.4728 GPRESSURE: 20000 106.797 -2.78818 228.478 -183.039 167.595 -31.9436 284.708 -137.881 -137.083 PRESSAVG: 20000 -70.0934 -6.86108 -7.23518 -19.9366 48.6143 -118.468 -3.51194 -89.6369 27.1941 GPRESSAVG: 20000 -77.4762 -9.93173 -10.7359 -14.4112 58.268 -117.419 -0.431231 -72.13 22.6703 TIMING: 20000 CPU: 62.8382, 0.00313893/step Wall: 62.8382, 0.00313893/step, 0.418525 hours remaining, 234.367188 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: 20000 4020.5923 20363.4317 15113.4651 250.1335 -202898.4858 3048.4591 103.3217 0.0000 52054.8003 -107944.2820 299.1597 -159999.0823 -107579.1292 298.1260 21.4161 45.7696 767958.1405 1.9050 1.1540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 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: 20040 212.552 63.3676 -133.691 66.4911 285.001 -142.008 -74.6529 -156.628 93.9988 GPRESSURE: 20040 283.892 43.017 -186.512 107.721 265.921 -133.972 57.2839 -119.983 124.397 PRESSAVG: 20040 -40.5191 18.8529 -14.3997 18.065 88.1721 -105.535 18.4127 -106.382 33.6191 GPRESSAVG: 20040 -36.5719 16.305 -24.1474 9.91917 81.2426 -107.744 24.9424 -105.063 34.6681 TIMING: 20040 CPU: 63.0227, 0.0046126/step Wall: 63.0227, 0.0046126/step, 0.614962 hours remaining, 234.367188 MB of memory in use. ENERGY: 20040 3984.6298 20462.2274 15120.0914 249.0201 -202926.8662 3162.0001 120.3441 0.0000 51952.7103 -107875.8430 298.5729 -159828.5533 -107524.9034 299.2049 197.1839 224.7366 767545.5189 27.0907 26.4463 PRESSURE: 20080 -2.79428 -108.631 6.45972 -68.6025 -192.744 -230.352 56.9881 -199.984 -4.41275 GPRESSURE: 20080 40.7984 -90.355 18.7243 28.8463 -152.139 -229.888 102.401 -232.766 7.33544 PRESSAVG: 20080 23.1501 29.8725 -44.7779 47.0714 25.5153 -77.0978 12.8041 -84.7806 -48.1108 GPRESSAVG: 20080 21.1098 32.7236 -45.4711 57.417 25.4664 -79.7455 13.2764 -100.443 -46.5235 TIMING: 20080 CPU: 63.1459, 0.0030806/step Wall: 63.1459, 0.0030806/step, 0.410679 hours remaining, 234.367188 MB of memory in use. ENERGY: 20080 4001.4379 20371.7856 15092.5024 246.7455 -202971.2416 3219.4033 115.3703 0.0000 51925.5491 -107998.4475 298.4168 -159923.9966 -107640.0315 299.0251 -66.6505 -34.6685 767947.6293 0.1848 0.0176 PRESSURE: 20120 209.309 -4.21901 -191.969 39.8724 467.133 59.661 -111.22 101.962 19.4151 GPRESSURE: 20120 274.123 -67.1264 -128.308 -29.9966 464.623 99.9763 -185.832 128.152 37.5379 PRESSAVG: 20120 -9.76777 91.0757 -68.2227 138.851 -34.7596 -65.695 -10.5499 -37.0885 -3.90901 GPRESSAVG: 20120 -6.09741 80.9781 -56.1456 135.983 -37.5886 -58.6276 -26.5884 -33.7302 -3.38421 TIMING: 20120 CPU: 63.2689, 0.00307537/step Wall: 63.2689, 0.00307537/step, 0.409947 hours remaining, 234.367188 MB of memory in use. ENERGY: 20120 3970.1970 20411.4978 15104.8548 255.7555 -203141.4915 3322.2630 107.8605 0.0000 52026.8488 -107942.2140 298.9990 -159969.0628 -107577.8428 298.6587 231.9525 258.7616 768059.2619 -16.1454 -15.6901 PRESSURE: 20160 269.311 -259.313 -42.2955 -223.563 206.288 -24.1457 57.6383 -46.3448 80.7929 GPRESSURE: 20160 233.516 -296.806 -125.136 -298.097 315.137 23.3582 -11.7533 -62.1564 87.3748 PRESSAVG: 20160 26.1928 -117.439 -13.2382 -75.7895 62.8388 0.379859 84.3472 16.216 39.709 GPRESSAVG: 20160 28.1696 -101.939 -15.0493 -78.4319 66.7207 -0.28955 94.1012 23.6882 33.9338 TIMING: 20160 CPU: 63.3917, 0.00307054/step Wall: 63.3917, 0.00307053/step, 0.409268 hours remaining, 234.367188 MB of memory in use. ENERGY: 20160 4047.0240 20494.7249 15102.8671 246.5244 -203121.7115 3288.8557 116.7695 0.0000 51909.9083 -107915.0377 298.3270 -159824.9459 -107559.4583 298.9371 185.4640 212.0091 768489.2250 42.9135 42.9414 PRESSURE: 20200 -14.2464 -56.956 -168.993 -29.1745 186.671 30.9221 -152.299 -54.258 -84.5871 GPRESSURE: 20200 -4.85018 -140.368 -117.285 -130.079 198.621 71.1815 -22.5663 -22.8879 -27.4542 PRESSAVG: 20200 65.0921 -78.5556 -29.8351 -60.2801 19.6267 54.1482 30.1079 2.43817 46.4467 GPRESSAVG: 20200 68.333 -87.0149 -32.1043 -51.8851 19.4896 47.9081 34.5767 -4.89484 43.1762 TIMING: 20200 CPU: 63.5148, 0.00307548/step Wall: 63.5148, 0.00307549/step, 0.409894 hours remaining, 234.367188 MB of memory in use. ENERGY: 20200 3938.3113 20491.1017 15056.1986 223.9388 -203225.1700 3334.3294 120.2751 0.0000 52173.0321 -107887.9830 299.8391 -160061.0150 -107518.0323 298.5078 29.2793 55.4389 768496.0899 43.7218 43.6662 PRESSURE: 20240 -227.36 -215.705 -101.199 -195.224 22.5847 152.293 -136.932 48.1499 -79.0132 GPRESSURE: 20240 -187.384 -184.267 -191.766 -138.338 87.2746 76.7791 -107.646 165.309 -106.098 PRESSAVG: 20240 -35.1637 -71.5934 65.6194 -42.0452 107.5 47.665 61.6216 -69.5441 -0.176718 GPRESSAVG: 20240 -41.7894 -70.7151 66.5548 -55.6987 104.906 49.1649 58.8446 -69.211 9.51847 TIMING: 20240 CPU: 63.6378, 0.0030757/step Wall: 63.6378, 0.00307569/step, 0.409887 hours remaining, 234.367188 MB of memory in use. ENERGY: 20240 3912.4625 20500.9543 15074.7375 256.1817 -202707.3473 3123.8670 112.4627 0.0000 51833.8141 -107892.8676 297.8896 -159726.6816 -107535.3972 298.5681 -94.5963 -68.7359 769598.1569 24.0531 24.2118 PRESSURE: 20280 200.906 13.9462 -71.9795 16.2434 126.116 18.4754 -137.468 -15.8002 -50.7937 GPRESSURE: 20280 198.782 -23.7183 -99.6139 34.2872 118.951 -10.2067 -128.384 38.0412 41.4896 PRESSAVG: 20280 -83.4344 -85.0765 -58.5151 -80.0289 190.451 23.579 -117.332 -39.8116 -5.37983 GPRESSAVG: 20280 -80.2966 -87.5976 -58.2008 -71.8447 186.266 32.3133 -117.478 -41.9899 -4.80714 TIMING: 20280 CPU: 63.7594, 0.003041/step Wall: 63.7594, 0.003041/step, 0.40523 hours remaining, 234.367188 MB of memory in use. ENERGY: 20280 3931.6522 20518.3298 15135.8038 250.6179 -202903.7333 3212.9311 106.6743 0.0000 51835.8917 -107911.8324 297.9016 -159747.7241 -107557.3177 297.9883 92.0760 119.7411 768574.4584 33.8789 33.7206 LDB: ============= START OF LOAD BALANCING ============== 76.9543 LDB: ============== END OF LOAD BALANCING =============== 76.9545 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76.9562 PRESSURE: 20320 -84.6692 -115.728 -61.2721 -116.676 542.374 -307.232 -116.877 -206.476 94.2648 GPRESSURE: 20320 -11.7698 -143.992 26.8866 -276.036 565.271 -327.468 -133.035 -214.768 76.7115 PRESSAVG: 20320 -104.546 -103.823 26.3976 -96.9986 97.6844 -51.4925 -40.5102 -19.7743 -32.995 GPRESSAVG: 20320 -101.74 -91.6108 22.804 -104.521 96.7802 -59.1359 -37.3266 -18.4633 -33.1055 TIMING: 20320 CPU: 63.884, 0.0031155/step Wall: 63.884, 0.0031155/step, 0.415123 hours remaining, 232.820312 MB of memory in use. ENERGY: 20320 3975.8681 20364.3425 15115.0550 239.2418 -203241.6292 3406.9864 120.2843 0.0000 52142.7379 -107877.1132 299.6650 -160019.8511 -107529.7816 298.3020 183.9900 210.0710 768468.4362 -13.2857 -12.6885 PRESSURE: 20360 91.7546 47.7263 -87.8788 34.3225 -286.536 71.0814 -127.927 169.446 -497.952 GPRESSURE: 20360 70.7302 178.468 -69.6868 1.14807 -320.088 207.669 -95.3386 69.047 -372.452 PRESSAVG: 20360 -118.018 -69.4931 -33.9267 -78.4421 52.5723 -30.6679 -85.3065 83.4135 13.2446 GPRESSAVG: 20360 -126.905 -85.4969 -28.4566 -71.3225 63.639 -31.4107 -88.1822 75.3243 9.9357 TIMING: 20360 CPU: 64.0073, 0.00308101/step Wall: 64.0073, 0.00308102/step, 0.410494 hours remaining, 232.820312 MB of memory in use. ENERGY: 20360 4088.8824 20305.3994 15118.9286 251.4213 -202898.0317 3256.9183 112.7506 0.0000 51809.1888 -107954.5423 297.7481 -159763.7311 -107589.6586 298.3483 -230.9111 -207.2700 769368.9577 -17.4003 -17.7769 LDB: ============= START OF LOAD BALANCING ============== 77.2634 LDB: Largest compute 7015 load 0.029506 is 15.2% of average load 0.194094 LDB: Average compute 0.004399 is 2.3% of average load 0.194094 LDB: TIME 77.2668 LOAD: AVG 0.194094 MAX 0.21239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 232.82 MB LDB: TIME 77.2672 LOAD: AVG 0.194094 MAX 0.21239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.82 MB LDB: TIME 77.2673 LOAD: AVG 0.194094 MAX 0.21239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.82 MB LDB: ============== END OF LOAD BALANCING =============== 77.2694 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.2742 PRESSURE: 20400 -361.852 -153.874 -160.51 -169.622 250.835 -122.704 -175.621 -58.2307 -111.705 GPRESSURE: 20400 -253.339 -24.0877 -194.131 -212.641 291.054 -145.732 -219.812 79.3389 -179.688 PRESSAVG: 20400 -90.9189 -142.012 -96.055 -156.079 78.189 -51.9145 -118.356 17.7992 27.2972 GPRESSAVG: 20400 -86.9889 -139.373 -99.9889 -156.767 69.9287 -50.1516 -114.325 37.9357 32.0185 TIMING: 20400 CPU: 64.1412, 0.00334792/step Wall: 64.1412, 0.00334792/step, 0.446018 hours remaining, 231.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20400 3972.6927 20386.2690 15100.7980 238.3507 -202705.4250 2895.3794 109.7480 0.0000 52089.1184 -107913.0688 299.3569 -160002.1872 -107536.5503 298.0331 -74.2407 -47.3242 769075.7086 4.8558 4.9861 PRESSURE: 20440 85.8023 -97.3224 -171.373 -77.9924 -142.231 120.153 -131.484 183.873 -24.1152 GPRESSURE: 20440 77.7219 -35.5741 -191.125 -151.664 -97.5792 148.091 -35.5718 45.044 14.1264 PRESSAVG: 20440 109.912 -98.1225 -45.0043 -97.1108 50.4881 -13.2357 -33.8724 56.1692 -40.9762 GPRESSAVG: 20440 105.153 -92.6427 -39.2072 -97.1388 58.6888 -10.7614 -38.5085 46.2538 -45.9782 TIMING: 20440 CPU: 64.2636, 0.0030587/step Wall: 64.2636, 0.0030587/step, 0.407453 hours remaining, 231.335938 MB of memory in use. ENERGY: 20440 3924.9523 20499.3045 15137.8594 253.3298 -202903.9870 2954.1489 112.8296 0.0000 52057.0935 -107964.4690 299.1728 -160021.5625 -107593.1305 298.9164 -26.8478 -1.9103 767621.3684 39.8080 39.2878 PRESSURE: 20480 -151.902 99.9637 7.5423 147.068 487.344 -76.205 23.6476 -69.3765 127.005 GPRESSURE: 20480 -121.658 121.827 -100.204 -20.928 534.82 -85.2313 12.0942 -80.5116 131.558 PRESSAVG: 20480 0.327314 47.8457 -64.5797 79.0415 25.2386 88.1497 -25.1238 132.503 37.8791 GPRESSAVG: 20480 0.819521 42.3453 -77.5191 83.5106 21.6932 87.9656 -24.8247 132.743 42.6825 TIMING: 20480 CPU: 64.3856, 0.00305231/step Wall: 64.3856, 0.00305231/step, 0.406568 hours remaining, 231.335938 MB of memory in use. ENERGY: 20480 4010.8794 20459.6481 15017.7706 244.0079 -202763.2956 3058.5811 100.1606 0.0000 51996.3460 -107875.9020 298.8237 -159872.2480 -107525.4184 298.7702 154.1492 181.5734 767258.5546 21.1483 21.7317 PRESSURE: 20520 255.682 -191.312 122.949 -96.0747 -19.3317 230.859 76.0771 120.245 -81.8301 GPRESSURE: 20520 289.877 -293.088 202.045 -89.6084 -33.0052 264.409 95.6499 187.205 -35.7076 PRESSAVG: 20520 -52.9671 -4.90474 104.765 69.4342 80.4779 161.759 97.6576 90.7082 -26.0577 GPRESSAVG: 20520 -50.0536 -8.4756 118.074 72.9455 77.1575 152.096 93.0088 88.2077 -27.1354 TIMING: 20520 CPU: 64.5087, 0.0030762/step Wall: 64.5087, 0.0030762/step, 0.409716 hours remaining, 231.335938 MB of memory in use. ENERGY: 20520 3891.5250 20632.8152 15070.5317 249.8007 -203104.4044 3106.6924 102.6664 0.0000 52086.5089 -107963.8642 299.3419 -160050.3730 -107613.0172 299.1496 51.5068 73.7215 767102.1589 0.4844 -0.0105 PRESSURE: 20560 -366.422 -63.5199 -134.847 57.042 -107.231 150.571 -178.536 19.9386 -1.2766 GPRESSURE: 20560 -218.344 -81.5911 -112.961 14.4883 -135.078 146.782 -163.407 118.232 -12.4809 PRESSAVG: 20560 -23.7972 -55.1982 121.189 57.3196 30.4922 179.618 67.2126 48.2755 80.8914 GPRESSAVG: 20560 -18.0506 -44.7475 112.986 53.2159 29.6862 185.926 72.7361 57.7446 77.7186 TIMING: 20560 CPU: 64.6318, 0.00307776/step Wall: 64.6318, 0.00307776/step, 0.409889 hours remaining, 231.335938 MB of memory in use. ENERGY: 20560 3983.3393 20512.9077 15000.8727 282.9643 -202907.5926 3281.9951 117.7406 0.0000 51846.2172 -107881.5555 297.9609 -159727.7727 -107527.5224 299.1951 -158.3100 -121.9677 768725.8101 29.1955 29.7847 PRESSURE: 20600 -190.048 15.5901 153.101 107.268 -126.311 84.595 85.0463 -39.4743 -205.79 GPRESSURE: 20600 -133.226 47.2877 202 96.1699 -152.57 43.7064 73.9354 -52.2072 -176.474 PRESSAVG: 20600 -61.3455 -37.8585 30.9383 68.1143 -46.4071 128.308 -28.0241 3.80677 -26.2629 GPRESSAVG: 20600 -63.6798 -39.4006 43.0476 70.4617 -44.3396 135.312 -32.3506 -7.1276 -27.2819 TIMING: 20600 CPU: 64.7555, 0.00309322/step Wall: 64.7555, 0.00309322/step, 0.411913 hours remaining, 231.335938 MB of memory in use. ENERGY: 20600 3971.7484 20664.3983 15119.0452 247.7250 -202807.3494 3046.4578 117.4296 0.0000 51780.2722 -107860.2729 297.5819 -159640.5450 -107508.9024 298.9448 -174.0498 -154.0900 768471.8600 -44.6718 -45.1005 PRESSURE: 20640 38.9986 -42.8172 56.1189 -18.3385 131.712 131.289 -58.2592 88.2181 20.2967 GPRESSURE: 20640 25.3742 -69.546 -5.80695 -149.887 287.354 157.772 -137.519 91.0898 -40.6526 PRESSAVG: 20640 28.9437 -17.1018 115.324 46.1483 -33.9733 90.5877 29.7577 -0.552598 -44.7617 GPRESSAVG: 20640 27.3652 -21.8539 94.4934 44.6004 -33.0547 89.1062 35.3747 0.41648 -46.2094 TIMING: 20640 CPU: 64.8789, 0.00308461/step Wall: 64.8789, 0.00308461/step, 0.410733 hours remaining, 231.335938 MB of memory in use. ENERGY: 20640 3966.4038 20629.6998 15078.0404 261.2499 -203042.2162 3247.3800 112.9678 0.0000 51849.7623 -107896.7121 297.9813 -159746.4744 -107544.0758 299.2116 63.6689 90.6917 767659.6213 -16.5971 -17.2996 PRESSURE: 20680 36.891 -227.358 128.983 -203.63 -163.581 -70.8034 10.6041 -62.702 51.3532 GPRESSURE: 20680 60.5594 -90.3626 104.435 -122.913 -177.915 -81.4077 107.63 44.1289 124.522 PRESSAVG: 20680 5.30131 -27.4835 113.609 -12.4807 46.2436 100.545 2.49528 90.4838 11.6094 GPRESSAVG: 20680 4.29966 -16.7689 129.943 -14.0726 43.8325 99.0458 0.190886 92.8774 16.0432 TIMING: 20680 CPU: 65.0012, 0.00305686/step Wall: 65.0012, 0.00305686/step, 0.407004 hours remaining, 231.335938 MB of memory in use. ENERGY: 20680 4009.8812 20617.7326 15136.1276 257.8323 -202830.3894 3022.8006 109.7722 0.0000 51717.4306 -107958.8122 297.2208 -159676.2428 -107616.8963 299.0747 -25.1124 2.3886 767526.9378 21.0514 21.3918 PRESSURE: 20720 -83.1893 -125.054 15.8685 -42.6426 79.6329 -67.894 -30.2859 36.2019 -324.451 GPRESSURE: 20720 -76.7471 -156.929 116.191 -130.571 102.147 -12.7895 -40.4317 -39.8742 -260.922 PRESSAVG: 20720 0.943497 -43.9335 65.3291 15.5658 41.989 -145.443 -24.1112 -78.0993 -24.7382 GPRESSAVG: 20720 -0.0526556 -57.6081 51.8523 19.118 43.4442 -151.457 -24.5333 -75.1444 -26.9273 TIMING: 20720 CPU: 65.1235, 0.00305879/step Wall: 65.1235, 0.00305879/step, 0.407227 hours remaining, 231.335938 MB of memory in use. ENERGY: 20720 3943.6664 20425.4568 15093.4466 266.9550 -202757.2095 2895.0872 100.9017 0.0000 52063.4664 -107968.2294 299.2095 -160031.6958 -107598.6541 298.3478 -109.3359 -78.5073 769056.5677 6.0648 5.4881 PRESSURE: 20760 -4.26223 7.41808 -103.722 77.818 -15.846 -186.402 -116.326 -81.6659 -229.332 GPRESSURE: 20760 55.8634 189.217 -45.5498 87.4449 -15.0049 -185.036 -267.994 -66.4143 -208.563 PRESSAVG: 20760 13.26 -41.0344 7.90621 44.9487 -53.6156 -24.9887 -15.2467 77.2748 -40.4752 GPRESSAVG: 20760 19.713 -26.7212 14.7799 33.4531 -57.51 -28.7268 -15.2264 82.4655 -43.5815 TIMING: 20760 CPU: 65.2463, 0.00306821/step Wall: 65.2463, 0.00306821/step, 0.408447 hours remaining, 231.335938 MB of memory in use. ENERGY: 20760 3968.2656 20564.2817 15096.7452 250.8608 -202914.3395 2789.5836 104.9832 0.0000 52262.9479 -107876.6715 300.3559 -160139.6194 -107510.7498 298.5676 -83.1467 -55.9015 768811.0226 -26.9436 -27.1262 PRESSURE: 20800 -92.6275 178.713 -226.976 229.456 22.8466 -14.9493 -211.739 50.3935 -70.1639 GPRESSURE: 20800 -22.2898 83.4313 -252.066 111.808 6.72383 -95.5779 -268.601 -27.102 -50.2921 PRESSAVG: 20800 101.962 -10.1989 -81.3014 45.2926 -146.908 -35.0575 -77.3566 51.7752 58.8906 GPRESSAVG: 20800 93.435 -17.1489 -79.8382 48.6353 -141.249 -31.6778 -78.8624 44.2581 60.7249 TIMING: 20800 CPU: 65.3684, 0.00305204/step Wall: 65.3684, 0.00305203/step, 0.40626 hours remaining, 231.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20800 3940.5008 20727.2474 15124.7774 226.5174 -202895.7326 2975.2388 110.9866 0.0000 51977.2908 -107813.1734 298.7142 -159790.4642 -107450.4156 299.2836 -46.6483 -21.9527 767345.2610 4.6482 4.3036 PRESSURE: 20840 466.43 -269.529 38.7814 -263.133 268.386 -278.482 94.1772 -259.988 209.887 GPRESSURE: 20840 422.331 -318.43 65.1188 -268.207 316.831 -307.576 161.588 -105.38 269.798 PRESSAVG: 20840 -6.31085 -120.754 -66.7838 -88.223 40.0935 24.2365 -27.3367 49.8139 20.662 GPRESSAVG: 20840 -0.603917 -120.997 -65.6527 -84.634 36.101 27.8396 -31.9883 52.8365 21.3968 TIMING: 20840 CPU: 65.4915, 0.00307963/step Wall: 65.4915, 0.00307964/step, 0.4099 hours remaining, 231.335938 MB of memory in use. ENERGY: 20840 3942.6890 20610.3977 15056.6725 243.2133 -203096.4959 3130.2382 109.0345 0.0000 52088.7187 -107915.5320 299.3546 -160004.2507 -107551.1211 299.2336 314.9009 336.3200 766980.2405 18.1482 18.9646 PRESSURE: 20880 96.3388 73.8775 196.77 10.2182 -88.5895 -29.8511 247.288 -28.0585 -405.369 GPRESSURE: 20880 196.78 65.4463 94.005 97.5809 -79.3951 -63.1818 119.797 -43.7933 -430.637 PRESSAVG: 20880 37.5342 -11.6217 -28.6377 -39.1971 -12.2732 6.59526 21.6938 28.3428 35.6785 GPRESSAVG: 20880 30.5549 -10.8792 -28.8309 -41.1553 -7.28279 6.87237 15.9172 24.6054 36.8428 TIMING: 20880 CPU: 65.6134, 0.00304658/step Wall: 65.6134, 0.00304658/step, 0.405466 hours remaining, 231.335938 MB of memory in use. ENERGY: 20880 4042.8808 20491.7216 15065.2010 245.6813 -203136.7393 3157.0839 105.3745 0.0000 52112.2949 -107916.5013 299.4901 -160028.7962 -107545.3680 298.9202 -132.5398 -104.4176 766434.5657 20.3132 20.0383 PRESSURE: 20920 -377.12 3.834 -245.026 -79.7852 -71.9115 97.2575 -205.318 -14.759 -231.517 GPRESSURE: 20920 -328.767 32.3855 -196.481 -6.44921 -72.1914 211.97 -121.72 -48.7111 -186.619 PRESSAVG: 20920 60.3554 66.6518 -131.175 -10.1445 -81.3006 34.4099 -76.8857 -23.7182 -0.557173 GPRESSAVG: 20920 68.0091 64.491 -134.88 -4.63909 -85.6274 37.1665 -69.3936 -30.4697 -2.46902 TIMING: 20920 CPU: 65.7359, 0.00306166/step Wall: 65.7359, 0.00306166/step, 0.407439 hours remaining, 231.335938 MB of memory in use. ENERGY: 20920 4000.8292 20532.6733 15111.1008 236.0560 -203059.5217 3166.7056 118.2061 0.0000 51962.0829 -107931.8678 298.6268 -159893.9507 -107575.5547 299.7959 -226.8494 -195.8593 767476.2865 -7.1675 -6.6958 PRESSURE: 20960 -92.7308 -46.2031 118.846 -87.6962 -230.582 217.86 143.003 78.7645 -288.431 GPRESSURE: 20960 -74.3909 70.4911 192.259 -194.698 -242.988 222.472 133.434 115.908 -225.714 PRESSAVG: 20960 -28.4544 57.6806 -20.9992 -11.8032 -7.125 111.21 -3.12544 -33.4345 37.5519 GPRESSAVG: 20960 -34.7264 59.6264 -14.2319 -23.5083 -3.75035 110.408 -5.47585 -24.688 40.3345 TIMING: 20960 CPU: 65.8585, 0.00306647/step Wall: 65.8585, 0.00306647/step, 0.408045 hours remaining, 231.335938 MB of memory in use. ENERGY: 20960 3969.3343 20501.6320 15118.7393 238.5156 -203154.1099 3009.1209 122.8414 0.0000 52151.5606 -108042.3658 299.7157 -160193.9264 -107681.6767 298.7628 -203.9146 -181.0310 767903.8224 0.6575 0.6192 WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES PRESSURE: 21000 -7.17665 39.4981 -336.674 35.421 -251.741 -216.155 -357.951 -282.034 -331.594 GPRESSURE: 21000 22.3146 27.6791 -346.384 101.117 -213.39 -256.245 -391.164 -245.446 -300.041 PRESSAVG: 21000 114.552 81.2972 -114.905 58.7078 -49.4045 110.171 -102.182 6.42649 -88.0708 GPRESSAVG: 21000 119.687 77.3596 -117.644 70.9878 -50.7657 116.39 -99.7166 -7.59353 -91.9585 TIMING: 21000 CPU: 66.0198, 0.00403096/step Wall: 66.0198, 0.00403095/step, 0.536341 hours remaining, 231.335938 MB of memory in use. ENERGY: 21000 3975.0909 20572.4478 15123.9055 260.7979 -202594.0821 2845.9635 123.7010 0.0000 51653.9867 -108038.1889 296.8562 -159692.1756 -107670.1184 298.3148 -196.8372 -163.7055 768889.2811 -7.6411 -7.6790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 PRESSURE: 21040 -9.54464 42.6211 80.5348 51.5296 -443.468 212.431 -29.9752 263.129 45.6086 GPRESSURE: 21040 -14.2244 132.81 45.6332 75.9081 -342.712 164.687 -28.2779 178.384 38.1332 PRESSAVG: 21040 45.9238 90.9175 -81.0865 95.9609 -40.2352 42.2615 -157.532 50.5845 -87.3968 GPRESSAVG: 21040 40.3575 91.3649 -84.4334 95.8248 -38.7781 30.7237 -155.045 56.1628 -83.4817 TIMING: 21040 CPU: 66.1444, 0.00311633/step Wall: 66.1444, 0.00311633/step, 0.41461 hours remaining, 231.335938 MB of memory in use. ENERGY: 21040 3996.0033 20361.2285 15045.2572 257.0106 -202973.0085 2976.9366 107.8506 0.0000 52223.7878 -108004.9340 300.1308 -160228.7218 -107635.5637 298.5834 -135.8015 -106.2677 769361.1201 -27.2361 -27.3007 PRESSURE: 21080 -117.814 28.7996 -50.1831 1.11429 15.0739 -42.4047 -131.355 59.1037 -38.9646 GPRESSURE: 21080 -57.2263 -33.6784 -54.8091 59.3306 24.1056 87.6084 -42.6483 42.7454 -21.7672 PRESSAVG: 21080 10.2204 51.4372 -33.2814 48.5022 -29.7153 -10.9952 -144.309 73.0673 63.8261 GPRESSAVG: 21080 13.5124 47.1533 -29.9707 53.6353 -29.879 -5.83424 -153.294 80.414 60.9157 TIMING: 21080 CPU: 66.2675, 0.00307812/step Wall: 66.2675, 0.00307812/step, 0.409493 hours remaining, 231.335938 MB of memory in use. ENERGY: 21080 4008.5092 20468.8211 15087.4261 251.3771 -202963.8828 3069.2243 109.7747 0.0000 51985.9906 -107982.7597 298.7642 -159968.7502 -107620.1188 298.6214 -47.2347 -18.2960 768636.6384 14.7771 14.8497 PRESSURE: 21120 -162.335 -85.1892 -50.4125 -124.02 173.883 -185.361 -50.1951 -82.2764 34.135 GPRESSURE: 21120 -32.6046 -44.9253 -40.7216 -96.9341 128.016 -238.075 -53.4084 -71.5503 7.17939 PRESSAVG: 21120 -127.19 -36.7126 13.5067 -72.9854 101.019 -69.8701 -21.3304 21.2045 53.7858 GPRESSAVG: 21120 -129.43 -29.8775 14.255 -82.5264 100.774 -71.1687 -10.0154 22.7304 56.5146 TIMING: 21120 CPU: 66.391, 0.00308549/step Wall: 66.391, 0.00308549/step, 0.410439 hours remaining, 231.335938 MB of memory in use. ENERGY: 21120 4008.2656 20409.5305 15105.0961 244.7238 -202944.8869 3123.0775 118.0635 0.0000 52057.1663 -107878.9636 299.1733 -159936.1299 -107513.6281 298.7985 15.2276 34.1969 767344.0940 9.2048 9.2860 PRESSURE: 21160 -73.3621 153.532 -84.7995 93.4536 76.7915 -39.9579 -40.6326 89.6929 -148.405 GPRESSURE: 21160 -58.0169 87.3098 -117.475 118.079 42.6251 -13.0806 -14.2433 124.999 -55.2559 PRESSAVG: 21160 -45.8274 -26.7789 11.9004 -73.3079 95.196 -32.5625 29.9119 91.9034 -8.83312 GPRESSAVG: 21160 -43.9314 -21.2578 -3.60743 -74.2162 95.3053 -34.7197 36.2692 94.3542 -12.5516 TIMING: 21160 CPU: 66.5144, 0.00308643/step Wall: 66.5144, 0.00308643/step, 0.410529 hours remaining, 231.335938 MB of memory in use. ENERGY: 21160 4011.4792 20461.1490 15013.4342 230.2715 -202350.3229 2810.8532 119.4569 0.0000 51839.7668 -107863.9120 297.9239 -159703.6788 -107488.3765 298.7188 -48.3253 -23.5493 768294.6183 13.5118 12.9408 PRESSURE: 21200 -84.3225 -60.6423 -105.91 -84.5966 64.0922 7.43249 -49.7213 197.053 335.579 GPRESSURE: 21200 3.97833 62.8179 -88.2545 -168.841 73.15 5.99825 -135.107 135.79 325.531 PRESSAVG: 21200 -7.85666 4.96107 -34.039 -49.8575 -45.0394 -62.3669 23.8084 89.7997 18.5277 GPRESSAVG: 21200 -12.0972 5.81879 -23.795 -53.2046 -41.6115 -52.6901 10.5855 87.1629 21.2415 TIMING: 21200 CPU: 66.6367, 0.00305626/step Wall: 66.6367, 0.00305626/step, 0.406483 hours remaining, 231.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21200 3944.8137 20434.9953 15095.3014 236.2837 -202975.1932 3229.1851 119.4161 0.0000 52026.7608 -107888.4370 298.9985 -159915.1978 -107527.1064 298.7425 105.1161 134.2197 766772.6491 -11.4561 -10.8224 PRESSURE: 21240 191.138 -64.0333 -296.893 -54.9846 -371.941 -160.16 -283.985 33.4656 -198.815 GPRESSURE: 21240 179.772 -58.6592 -262.564 -144.517 -274.55 -160.671 -213.854 45.6433 -212.548 PRESSAVG: 21240 14.3898 -98.5213 -28.3606 -106.364 1.42306 -139.154 7.05622 54.5163 20.931 GPRESSAVG: 21240 12.3739 -99.8557 -32.1183 -111.095 -1.81851 -148.951 13.1704 51.8307 23.8015 TIMING: 21240 CPU: 66.7593, 0.00306597/step Wall: 66.7593, 0.00306597/step, 0.40774 hours remaining, 231.335938 MB of memory in use. ENERGY: 21240 3920.3752 20431.5056 15073.4405 240.9218 -202877.3067 3061.1252 115.0991 0.0000 52157.9164 -107876.9229 299.7523 -160034.8393 -107520.4934 299.0345 -126.5392 -102.4418 767569.8679 12.2480 11.4523 PRESSURE: 21280 -91.834 -106.446 150.724 -63.2756 -152.352 -219.381 158.795 -121.793 -479.624 GPRESSURE: 21280 -67.7422 -145.741 78.0098 -25.8159 -73.5877 -259.117 81.4446 -110.4 -491.048 PRESSAVG: 21280 -120.619 -23.3948 38.6167 3.18226 2.50826 -204.204 42.7369 -42.8456 23.0306 GPRESSAVG: 21280 -114.172 -31.6712 51.3874 13.7054 2.83576 -200.035 38.8217 -41.9866 17.1298 TIMING: 21280 CPU: 66.8818, 0.00306261/step Wall: 66.8818, 0.00306261/step, 0.407259 hours remaining, 231.335938 MB of memory in use. ENERGY: 21280 4027.6513 20412.6282 14984.2573 260.3406 -202672.9923 2952.0992 103.7653 0.0000 51971.9730 -107960.2773 298.6836 -159932.2503 -107602.2117 298.9335 -241.2698 -210.7926 768382.9912 -31.6935 -31.4023 PRESSURE: 21320 -336.025 -280.98 -335.941 -250.459 -258.121 -115.891 -306.105 -192.91 -35.0988 GPRESSURE: 21320 -342.085 -207.637 -288.624 -220.158 -243.605 -158.506 -311.726 -146.219 11.6313 PRESSAVG: 21320 103.368 -51.145 -63.654 -18.647 -21.9723 -169.15 -42.4469 -181.012 -9.54669 GPRESSAVG: 21320 102.958 -50.5208 -76.4582 -12.2301 -24.1346 -171.345 -41.0185 -181.447 -8.66898 TIMING: 21320 CPU: 67.005, 0.00307905/step Wall: 67.005, 0.00307905/step, 0.409411 hours remaining, 231.335938 MB of memory in use. ENERGY: 21320 4012.3420 20583.9807 15047.7892 265.0776 -202361.8564 2546.1166 118.0431 0.0000 51871.9090 -107916.5982 298.1086 -159788.5072 -107558.6051 298.1404 -209.7482 -191.3527 767469.4421 23.9498 23.3847 PRESSURE: 21360 -450.427 30.0084 70.7847 52.62 148.624 155.121 121.551 29.7196 218.407 GPRESSURE: 21360 -373.426 51.4006 119.073 -72.3627 142.128 245.063 41.8695 74.7942 238.224 PRESSAVG: 21360 -13.1177 -62.0795 -116.261 -33.1496 1.63892 75.4454 -67.6196 -10.2776 48.2715 GPRESSAVG: 21360 -14.2228 -54.5072 -108.472 -34.3519 5.89095 74.1426 -67.9906 -14.3592 45.4552 TIMING: 21360 CPU: 67.1276, 0.00306592/step Wall: 67.1276, 0.00306592/step, 0.407632 hours remaining, 231.335938 MB of memory in use. ENERGY: 21360 4002.5106 20564.4884 15038.0051 255.7832 -202653.0359 2841.9770 122.8751 0.0000 51970.4213 -107856.9752 298.6747 -159827.3965 -107483.7014 299.0924 -27.7988 2.3085 767643.8550 12.2642 12.3745 PRESSURE: 21400 198.428 13.4162 -48.9483 0.412377 142.171 172.824 -31.7977 28.4812 17.8942 GPRESSURE: 21400 243.896 13.2921 -6.39794 91.9721 126.05 154.722 -9.71147 127.781 65.1789 PRESSAVG: 21400 -22.981 72.2918 -112.537 77.0873 22.5995 153.037 -71.3365 5.62875 -68.4562 GPRESSAVG: 21400 -20.5133 73.4833 -114.551 71.6903 17.7563 163.393 -66.9806 8.38534 -65.3495 TIMING: 21400 CPU: 67.2513, 0.00309111/step Wall: 67.2513, 0.00309111/step, 0.410946 hours remaining, 231.335938 MB of memory in use. ENERGY: 21400 3979.2487 20507.2053 15079.7441 264.5826 -202691.1065 2812.0840 120.0324 0.0000 52130.0455 -107798.1640 299.5921 -159928.2095 -107431.5935 298.3464 119.4977 145.0417 767767.4010 -22.9459 -22.7022 PRESSURE: 21440 80.221 1.87988 12.1337 -23.0848 289.393 42.2353 19.9759 -58.422 58.8901 GPRESSURE: 21440 81.0594 -103.484 19.1122 -28.5995 297.261 48.689 -10.0287 -18.1661 126.041 PRESSAVG: 21440 17.1594 33.4333 57.528 13.822 -64.9653 56.8442 62.7926 -71.0695 -35.1855 GPRESSAVG: 21440 17.949 20.7132 52.0448 10.3323 -67.592 51.3614 65.7891 -70.3802 -33.1316 TIMING: 21440 CPU: 67.3736, 0.003059/step Wall: 67.3736, 0.00305901/step, 0.406644 hours remaining, 231.324219 MB of memory in use. ENERGY: 21440 3975.4894 20383.5208 15036.6215 263.9774 -202602.6277 2925.2696 133.9610 0.0000 52069.6491 -107814.1390 299.2450 -159883.7881 -107451.1996 298.5315 142.8347 168.1203 767616.3081 -27.6638 -27.5915 PRESSURE: 21480 -162.192 23.782 155.961 6.04966 15.1993 -46.805 125.366 -82.7364 160.346 GPRESSURE: 21480 -64.6599 44.0853 246.428 66.8641 3.02924 -44.3772 41.4611 -130.131 151.882 PRESSAVG: 21480 -56.6064 89.344 70.6919 62.5426 99.1486 -30.2132 57.5876 -92.9953 67.4011 GPRESSAVG: 21480 -57.8148 100.071 74.699 63.5415 103.123 -33.1236 51.3729 -90.9822 61.8558 TIMING: 21480 CPU: 67.4961, 0.00306134/step Wall: 67.4961, 0.00306134/step, 0.40692 hours remaining, 231.324219 MB of memory in use. ENERGY: 21480 4013.0118 20347.2927 15133.4975 258.1605 -203056.0753 3254.5851 125.9278 0.0000 52103.2182 -107820.3816 299.4379 -159923.5998 -107449.3032 299.7872 4.4509 30.0838 766901.6353 36.6477 35.7212 PRESSURE: 21520 348.863 -12.1064 35.9053 46.488 -182.73 -196.507 33.5975 -216.961 -435.991 GPRESSURE: 21520 260.385 -10.6932 21.41 -73.8198 -49.3379 -145.849 12.4078 -186.112 -404.155 PRESSAVG: 21520 177.508 -53.4673 25.8909 -34.487 -59.6418 50.1561 11.2423 25.0544 -0.585189 GPRESSAVG: 21520 174.24 -60.8698 29.763 -31.6289 -56.9118 56.1634 11.8309 23.4357 2.16303 TIMING: 21520 CPU: 67.6187, 0.00306519/step Wall: 67.6187, 0.00306518/step, 0.407396 hours remaining, 231.324219 MB of memory in use. ENERGY: 21520 3962.3815 20576.0150 15105.6993 257.2951 -203197.0106 3305.5743 124.5931 0.0000 52036.7497 -107828.7026 299.0559 -159865.4522 -107457.7309 298.8807 -89.9525 -64.3693 766335.4642 39.0938 39.8304 PRESSURE: 21560 419.943 -39.6665 -63.1015 42.8156 -64.8935 38.9845 -72.32 -25.4826 157.476 GPRESSURE: 21560 443.116 -90.4827 -138.92 39.9308 35.1265 116.708 20.3441 44.3386 97.5126 PRESSAVG: 21560 82.7818 -36.9785 -42.4773 41.3016 -106.299 24.196 -56.9448 -21.3995 37.1109 GPRESSAVG: 21560 87.4346 -47.2779 -37.2325 44.3942 -108.438 15.7412 -44.9804 -22.598 33.4568 TIMING: 21560 CPU: 67.7418, 0.003077/step Wall: 67.7418, 0.00307701/step, 0.408935 hours remaining, 231.312500 MB of memory in use. ENERGY: 21560 3942.4885 20532.6721 15032.1821 245.8864 -202616.6371 2974.7948 111.4197 0.0000 51916.2853 -107860.9083 298.3636 -159777.1936 -107501.0806 298.7554 170.8419 191.9182 766374.0372 4.5312 4.1512 PRESSURE: 21600 -24.8334 -176.467 -104.498 -139.296 -260.185 205.619 -62.0949 122.492 22.3751 GPRESSURE: 21600 52.0132 -140.79 -44.2927 -241.769 -165.268 218 -103.679 31.5098 -40.5789 PRESSAVG: 21600 64.3422 -29.0368 10.0502 35.3971 -32.9269 72.4744 40.3283 5.66925 -60.2912 GPRESSAVG: 21600 65.9137 -10.683 2.62119 25.7784 -32.5988 78.2727 21.7844 1.92461 -61.1575 TIMING: 21600 CPU: 67.8662, 0.00311189/step Wall: 67.8662, 0.00311189/step, 0.413536 hours remaining, 231.312500 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: 21600 4051.1015 20631.5557 15082.8707 264.0241 -202855.3169 2915.4516 117.5316 0.0000 51924.2269 -107868.5547 298.4092 -159792.7816 -107509.8350 299.1114 -87.5476 -51.2778 767046.9762 -9.6253 -9.2808 PRESSURE: 21640 -85.9925 -322.335 250.96 -324.512 -36.6661 80.9427 258.825 -30.1628 -297.845 GPRESSURE: 21640 -74.5703 -244.069 289.223 -194.067 47.7884 108.98 200.249 -124.589 -313.784 PRESSAVG: 21640 21.725 -129.48 -80.9078 -114.001 -40.8619 81.4193 -58.6936 -25.0654 -37.7989 GPRESSAVG: 21640 15.0377 -128.466 -76.1575 -103.619 -35.4299 78.0312 -46.4702 -28.4912 -38.0361 TIMING: 21640 CPU: 67.9904, 0.00310422/step Wall: 67.9904, 0.00310422/step, 0.412482 hours remaining, 231.312500 MB of memory in use. ENERGY: 21640 4017.0133 20441.3209 15077.9057 266.6252 -202411.4556 2628.1709 116.9465 0.0000 51934.3793 -107929.0937 298.4676 -159863.4731 -107576.2638 298.6902 -140.1677 -113.5219 768897.7537 -18.9786 -19.4761 PRESSURE: 21680 -56.8641 318 -95.9098 308.049 74.3863 -6.22036 -129.764 -6.98986 3.30652 GPRESSURE: 21680 -7.43267 234.34 -154.966 220.369 72.0632 -29.7722 -55.8064 95.4971 45.9928 PRESSAVG: 21680 -67.5721 -26.2098 125.266 -35.0624 30.5113 54.9422 112.067 -0.511617 -26.5112 GPRESSAVG: 21680 -65.5089 -38.0558 122.194 -41.0029 22.8124 63.1741 105.517 7.95226 -19.081 TIMING: 21680 CPU: 68.1138, 0.00308449/step Wall: 68.1138, 0.00308449/step, 0.409826 hours remaining, 231.312500 MB of memory in use. ENERGY: 21680 3994.1789 20558.1172 15097.5612 243.9148 -202592.8906 2795.5458 107.6118 0.0000 51891.5541 -107904.4067 298.2215 -159795.9609 -107550.1201 298.2461 6.9429 36.8744 768466.6162 -21.1907 -20.5925 PRESSURE: 21720 58.9875 -7.04362 161.216 -18.0987 265.796 -52.506 102.955 -6.58649 132.709 GPRESSURE: 21720 107.33 -14.0616 217.156 -28.0272 280.121 -70.6847 36.3584 -96.3073 119.647 PRESSAVG: 21720 -71.1547 -53.5119 -7.15426 -71.5909 -16.9188 49.1873 -56.3089 84.505 39.4958 GPRESSAVG: 21720 -71.8185 -55.391 -0.290945 -68.951 -12.3611 42.4576 -58.5751 79.0791 33.8624 TIMING: 21720 CPU: 68.2367, 0.0030738/step Wall: 68.2367, 0.0030738/step, 0.408371 hours remaining, 231.312500 MB of memory in use. ENERGY: 21720 4017.3541 20377.8039 15071.0485 236.8481 -202897.9075 2974.0331 114.5425 0.0000 52160.6401 -107945.6373 299.7679 -160106.2774 -107583.5467 298.6873 152.4974 169.0324 768506.6988 -16.1926 -16.7724 PRESSURE: 21760 12.0798 272.34 -3.47261 297.033 122.636 135.963 -13.3053 162.496 -137.101 GPRESSURE: 21760 61.6355 347.953 -64.5548 178.103 127.611 196.121 -12.2878 182.725 -69.985 PRESSAVG: 21760 -89.3944 46.8096 47.3216 55.7038 53.5506 11.6913 2.76774 32.257 53.0953 GPRESSAVG: 21760 -89.3091 54.8109 36.3314 48.2006 51.8478 10.6932 4.38243 38.6689 56.389 TIMING: 21760 CPU: 68.3597, 0.00307367/step Wall: 68.3597, 0.00307367/step, 0.40832 hours remaining, 231.328125 MB of memory in use. ENERGY: 21760 3937.1514 20338.6541 15042.8175 241.4874 -203170.1783 3241.0519 117.3541 0.0000 52201.5513 -108050.1107 300.0030 -160251.6619 -107677.5922 298.8109 -0.7952 39.7539 768989.6718 5.7505 6.3092 PRESSURE: 21800 171.409 -61.8916 3.65725 -11.0672 -190.422 123.177 82.8726 138.838 -193.995 GPRESSURE: 21800 168.912 -162.696 156.855 -12.5466 -155.37 20.7572 130.993 88.2324 -162.116 PRESSAVG: 21800 128.127 25.6046 -12.1017 57.0571 2.19237 39.4628 40.4077 66.9111 -94.3429 GPRESSAVG: 21800 126.523 25.6092 -1.23494 68.2827 0.838161 39.0172 38.8465 68.7188 -93.0387 TIMING: 21800 CPU: 68.4823, 0.0030643/step Wall: 68.4823, 0.00306431/step, 0.407042 hours remaining, 231.328125 MB of memory in use. ENERGY: 21800 3974.4927 20299.3196 15068.9881 233.0456 -202380.4594 2666.3768 118.3940 0.0000 51977.0623 -108042.7805 298.7129 -160019.8428 -107671.1555 298.2612 -71.0027 -49.5248 769067.1716 11.9922 11.4410 PRESSURE: 21840 -164.466 -145.403 47.5095 -66.1855 166.719 135.821 144.34 149.045 -550.822 GPRESSURE: 21840 -56.6604 -230.377 -11.7491 -1.87736 153.313 70.4633 81.508 222.167 -554.025 PRESSAVG: 21840 -20.3415 -35.8926 72.487 36.4216 -72.9004 -45.7735 163.381 -36.6036 -29.4519 GPRESSAVG: 21840 -15.2384 -35.6686 65.9801 25.6041 -74.6763 -42.4089 161.725 -38.3404 -32.9375 TIMING: 21840 CPU: 68.605, 0.00306974/step Wall: 68.605, 0.00306974/step, 0.407729 hours remaining, 231.328125 MB of memory in use. ENERGY: 21840 4046.3909 20358.8357 15017.7491 238.7696 -203040.0829 3077.7640 109.4384 0.0000 51995.3147 -108195.8204 298.8178 -160191.1350 -107830.5403 298.1102 -182.8563 -152.4575 768545.0581 -40.8979 -40.9507 PRESSURE: 21880 124.293 -28.0801 -203.893 88.0607 71.2251 145.801 -163.479 121.954 -85.7707 GPRESSURE: 21880 145.019 -54.1716 -286.375 86.8315 97.9982 88.0674 -128.166 94.3038 -64.3764 PRESSAVG: 21880 -18.692 -65.4586 -139.153 35.9674 95.6208 -8.60675 -77.7908 -22.7401 -19.3183 GPRESSAVG: 21880 -22.1668 -69.7975 -139.3 44.1755 96.7823 -10.2954 -75.9483 -21.7883 -17.8759 TIMING: 21880 CPU: 68.7285, 0.00308577/step Wall: 68.7285, 0.00308577/step, 0.409824 hours remaining, 231.339844 MB of memory in use. ENERGY: 21880 3966.4891 20516.1962 14981.2174 239.8909 -202913.5018 2879.2117 110.3648 0.0000 52053.3618 -108166.7699 299.1514 -160220.1317 -107793.1605 298.4352 36.5823 59.5470 769005.3450 19.2035 18.9132 PRESSURE: 21920 -38.5185 59.6771 92.3864 115.731 -312.227 -4.0108 58.3372 97.3488 45.3667 GPRESSURE: 21920 -90.3977 108.612 5.90275 29.7536 -142.942 -19.6289 62.5985 51.7524 17.631 PRESSAVG: 21920 38.4686 61.7542 -137.982 152.306 -12.1344 -13.8041 -133.494 16.7354 -25.103 GPRESSAVG: 21920 42.8338 59.8693 -139.406 146.307 -12.4934 -25.5078 -131.876 14.3548 -29.4957 TIMING: 21920 CPU: 68.8518, 0.00308339/step Wall: 68.8518, 0.00308339/step, 0.409475 hours remaining, 231.339844 MB of memory in use. ENERGY: 21920 4021.9576 20523.3453 15015.5260 240.8937 -203280.7628 3155.2173 114.3928 0.0000 52120.9796 -108088.4505 299.5400 -160209.4301 -107718.3930 298.8834 -101.7931 -71.9028 768084.7403 0.4104 0.2816 PRESSURE: 21960 -287.34 28.9119 110.274 68.1479 -79.8762 -79.1385 46.6155 63.9586 -19.5024 GPRESSURE: 21960 -171.791 52.2111 92.7166 21.295 -121.31 -62.4358 -3.78696 -17.4547 -5.16283 PRESSAVG: 21960 8.25749 -38.7936 75.4724 1.8879 123.314 -68.1936 19.8124 75.9725 -59.6481 GPRESSAVG: 21960 1.37061 -34.0846 75.5886 5.86193 122.441 -62.9353 18.8098 79.0181 -51.6974 TIMING: 21960 CPU: 68.9747, 0.00307346/step Wall: 68.9747, 0.00307346/step, 0.408121 hours remaining, 231.339844 MB of memory in use. ENERGY: 21960 4053.8507 20322.9682 15006.8006 265.7879 -203039.1873 3019.4508 120.8077 0.0000 52126.8204 -108122.7009 299.5736 -160249.5213 -107755.1419 299.1885 -128.9061 -99.4211 767796.9912 23.9746 24.0381 PRESSURE: 22000 42.8319 -166.039 268.144 -150.128 176.528 -265.72 239.251 -172.849 -5.05749 GPRESSURE: 22000 90.2191 -166.205 283.953 -43.0252 236.115 -302.788 292.5 -110.5 -8.2314 PRESSAVG: 22000 128.178 6.67655 21.8488 31.196 -82.6922 -179.131 -29.2922 -66.8065 64.6901 GPRESSAVG: 22000 128.139 -1.71705 28.9069 25.7388 -78.6198 -180.103 -22.9354 -71.3556 61.9929 TIMING: 22000 CPU: 69.0995, 0.00311964/step Wall: 69.0995, 0.00311964/step, 0.414218 hours remaining, 231.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 3992.8458 20364.0391 15093.8299 233.2364 -203089.5734 3147.3337 116.6441 0.0000 52034.6009 -108107.0435 299.0436 -160141.6444 -107740.1435 298.9143 71.4343 106.0342 767232.6612 36.7252 37.1708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 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: 22040 277.321 36.1085 -63.9299 18.1667 216.86 -167.082 -30.4924 -134.023 -197.107 GPRESSURE: 22040 245.638 33.6213 -68.4533 62.3348 299.228 -178.725 -27.4385 -112.152 -182.479 PRESSAVG: 22040 -11.6303 -38.7427 21.2663 -39.3685 97.2875 -144.991 30.5984 -82.1345 33.3066 GPRESSAVG: 22040 -13.1062 -25.102 20.6423 -19.8835 95.7655 -140.159 23.0364 -73.3097 37.1072 TIMING: 22040 CPU: 69.2563, 0.00391983/step Wall: 69.2563, 0.00391983/step, 0.520423 hours remaining, 231.339844 MB of memory in use. ENERGY: 22040 3952.8175 20512.7725 15091.7985 242.1870 -203144.0793 3210.6436 115.0939 0.0000 51904.8978 -108113.8686 298.2982 -160018.7663 -107749.0590 298.4038 99.0249 120.7957 768255.1121 39.6546 39.9222 PRESSURE: 22080 -168.915 18.9421 101.928 -20.1535 -99.6111 -14.8148 184.201 -79.3423 282.106 GPRESSURE: 22080 -72.1153 33.801 81.7753 -103.073 -50.0543 25.9477 -14.1225 -144.557 258.357 PRESSAVG: 22080 -29.8513 14.162 -23.3925 -16.4609 -22.6539 -118.313 44.3736 -136.862 23.4075 GPRESSAVG: 22080 -25.5102 6.34898 -30.3484 -33.1788 -24.3625 -126.415 52.4702 -135.612 20.6793 TIMING: 22080 CPU: 69.3791, 0.00307018/step Wall: 69.3791, 0.00307018/step, 0.407583 hours remaining, 231.339844 MB of memory in use. ENERGY: 22080 4005.6085 20442.5366 15055.3850 271.4979 -202758.5997 3021.2495 116.0564 0.0000 51775.8905 -108070.3753 297.5568 -159846.2658 -107714.3648 298.0152 4.5266 45.3958 767540.7421 -9.6992 -9.7311 PRESSURE: 22120 -323.359 65.512 -178.137 24.0876 -155.209 203.828 -122.409 83.1449 -3.73926 GPRESSURE: 22120 -258.541 49.9895 -93.3472 148.627 -136.993 200.636 -43.1513 43.0043 -22.8695 PRESSAVG: 22120 32.7016 89.0916 -188.466 47.4791 -13.1098 149.045 -117.458 59.0469 5.78628 GPRESSAVG: 22120 32.6328 97.6699 -189.127 46.9073 -12.0035 159.219 -105.99 43.363 5.58215 TIMING: 22120 CPU: 69.5014, 0.00305681/step Wall: 69.5014, 0.00305681/step, 0.405775 hours remaining, 231.339844 MB of memory in use. ENERGY: 22120 4033.4290 20376.6185 15085.9032 246.0880 -203096.8326 3253.8768 117.2539 0.0000 51970.5559 -108013.1073 298.6755 -159983.6632 -107648.8275 299.0435 -160.7691 -139.4679 766893.6155 8.4594 8.7372 PRESSURE: 22160 -146.261 -165.87 -121.208 -179.842 -93.7468 18.9381 -95.7598 -149.292 -85.1647 GPRESSURE: 22160 -60.542 -148.313 -176.538 -170.07 -60.0686 2.47852 -78.4598 -103.005 -111.073 PRESSAVG: 22160 -61.7877 -16.0458 -78.7154 -41.6374 -27.8038 153.353 -35.3571 1.95661 -4.87695 GPRESSAVG: 22160 -65.6257 -19.1576 -75.7892 -37.8305 -22.8294 146.877 -51.6272 10.7346 -7.06695 TIMING: 22160 CPU: 69.6239, 0.0030622/step Wall: 69.6239, 0.00306219/step, 0.406455 hours remaining, 231.339844 MB of memory in use. ENERGY: 22160 4024.7004 20457.3969 15042.4870 240.3408 -202644.9172 2867.0847 120.1944 0.0000 51915.5226 -107977.1905 298.3592 -159892.7131 -107616.4396 298.7271 -108.3910 -77.2279 768395.4884 -31.4895 -31.8407 PRESSURE: 22200 183.318 213.411 -82.9697 223.623 77.2248 127.62 -34.6203 4.88483 -173.395 GPRESSURE: 22200 178.839 198.263 -99.2545 113.29 66.6813 139.655 -84.2644 47.6211 -96.8811 PRESSAVG: 22200 -68.2311 3.9754 -145.712 -0.056488 -0.0815325 74.6965 -116.363 -82.6371 5.40521 GPRESSAVG: 22200 -64.0247 -1.89741 -145.71 2.48375 -5.92092 88.1308 -104.207 -78.8912 7.45825 TIMING: 22200 CPU: 69.7463, 0.00306018/step Wall: 69.7463, 0.00306018/step, 0.406154 hours remaining, 231.339844 MB of memory in use. ENERGY: 22200 3955.1622 20443.7499 15106.2877 257.8484 -203054.8895 3105.0352 117.4031 0.0000 52132.4768 -107936.9261 299.6061 -160069.4029 -107584.7357 298.5662 29.0491 49.5465 767322.4147 -20.9691 -20.8291 PRESSURE: 22240 201.833 56.6244 -28.9154 85.8243 30.3086 144.233 5.6697 84.9552 -330.62 GPRESSURE: 22240 300.051 73.6961 -21.2324 93.728 -61.598 36.579 -39.4426 -39.3934 -235.292 PRESSAVG: 22240 161.323 -3.31572 -83.1842 14.7418 -168.827 93.2741 -33.042 10.2647 -38.6689 GPRESSAVG: 22240 161.853 -0.733902 -79.1484 5.21711 -167.945 82.7625 -44.9089 8.23109 -41.0576 TIMING: 22240 CPU: 69.8692, 0.0030715/step Wall: 69.8692, 0.0030715/step, 0.407622 hours remaining, 231.339844 MB of memory in use. ENERGY: 22240 3977.2529 20748.7051 15110.8311 261.2065 -202972.8346 2887.8051 112.7144 0.0000 51936.2701 -107938.0494 298.4785 -159874.3196 -107584.7791 299.5493 -32.8262 1.0536 766394.2821 -15.3911 -15.7164 PRESSURE: 22280 -13.8069 -96.945 -369.395 -36.1682 -136.4 227.185 -338.304 155.943 158.25 GPRESSURE: 22280 -65.5475 -191.307 -342.397 -143.701 -15.1886 258.032 -235.62 120.695 150.511 PRESSAVG: 22280 128.105 -69.3641 -29.31 -22.4563 0.357154 118.228 8.68956 50.8278 39.1606 GPRESSAVG: 22280 116.745 -58.3236 -30.5921 -23.2176 7.21694 116.543 5.90829 51.0885 43.7737 TIMING: 22280 CPU: 69.9923, 0.00307796/step Wall: 69.9923, 0.00307796/step, 0.408445 hours remaining, 231.339844 MB of memory in use. ENERGY: 22280 4065.1760 20561.3083 15149.4095 244.5665 -203048.8929 2727.3728 106.3234 0.0000 52300.1202 -107894.6161 300.5695 -160194.7363 -107530.7579 299.3638 2.6809 23.2584 766937.5779 55.8743 55.9117 PRESSURE: 22320 42.4788 -186.614 32.8187 -95.1465 287.56 -104.708 36.5225 -102.964 153.622 GPRESSURE: 22320 130.658 -149.574 36.8778 -12.5847 281.002 -165.098 42.4539 -46.591 172.83 PRESSAVG: 22320 14.2351 -40.4637 -85.3785 40.5932 -6.1752 24.6583 -69.8918 -19.3018 49.3821 GPRESSAVG: 22320 28.6541 -51.6891 -93.119 47.3827 -12.1284 33.4312 -58.7749 -28.3778 41.3343 TIMING: 22320 CPU: 70.1155, 0.0030817/step Wall: 70.1155, 0.0030817/step, 0.408907 hours remaining, 231.339844 MB of memory in use. ENERGY: 22320 4002.6799 20566.6769 15124.4740 265.7948 -202868.6229 2824.8006 113.0832 0.0000 52084.3477 -107886.7658 299.3295 -159971.1135 -107529.4325 299.0435 161.2203 194.8300 767226.0936 19.1473 19.2867 PRESSURE: 22360 393.875 65.0844 -366.881 128.939 185.031 -74.3602 -367.995 3.752 364.142 GPRESSURE: 22360 434.934 46.7337 -358.546 73.9163 269.097 -35.3914 -392.703 37.4656 302.818 PRESSAVG: 22360 53.493 -57.0382 -36.1155 29.223 -15.0747 -69.8787 -30.5943 -21.9811 -30.969 GPRESSAVG: 22360 41.8707 -46.9766 -36.2425 21.374 -9.15606 -71.6678 -26.077 -15.1162 -25.6513 TIMING: 22360 CPU: 70.2383, 0.00306777/step Wall: 70.2383, 0.00306777/step, 0.407024 hours remaining, 231.339844 MB of memory in use. ENERGY: 22360 4028.8900 20574.2142 14979.5671 270.5885 -203115.9704 3249.4521 115.6158 0.0000 52060.5368 -107837.1059 299.1926 -159897.6427 -107481.1740 299.2213 314.3496 335.6163 767536.1504 2.4831 2.3545 PRESSURE: 22400 78.4127 -234.675 -247.978 -179.465 150.605 -18.5871 -294.716 38.6972 319.313 GPRESSURE: 22400 105.172 -269.703 -204.992 -160.097 208.834 -62.2649 -298.125 -3.30218 330.283 PRESSAVG: 22400 -30.9701 -75.454 21.9025 -15.7977 -95.5129 -9.87567 -9.21804 59.6291 3.40301 GPRESSAVG: 22400 -25.0631 -79.3769 31.9976 -8.48335 -101.904 -15.5193 -24.1426 60.5963 4.96278 TIMING: 22400 CPU: 70.3614, 0.00307932/step Wall: 70.3614, 0.00307933/step, 0.408524 hours remaining, 231.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22400 4048.6799 20567.5935 15023.7148 234.3449 -202945.2230 3136.7997 117.9230 0.0000 51961.3661 -107854.8011 298.6227 -159816.1672 -107497.7413 298.8543 182.7767 214.7627 767842.8620 -41.0267 -40.6682 PRESSURE: 22440 -110.121 -14.2455 75.1155 13.8698 -413.491 376.746 -15.6458 377.563 -394.652 GPRESSURE: 22440 -139.102 54.3312 146.465 -8.41171 -317.102 296.644 -12.9514 385.578 -379.155 PRESSAVG: 22440 19.4924 -65.432 -17.6712 -23.1384 -15.0684 19.7935 -85.4045 48.9884 -6.60149 GPRESSAVG: 22440 26.9191 -73.1029 -17.1613 -17.4857 -15.366 14.5724 -87.0371 54.5304 -11.7922 TIMING: 22440 CPU: 70.4844, 0.00307514/step Wall: 70.4844, 0.00307514/step, 0.407934 hours remaining, 231.339844 MB of memory in use. ENERGY: 22440 4074.2640 20691.5377 15047.8221 253.2885 -202737.4569 2704.9537 102.6336 0.0000 52018.5995 -107844.3578 298.9516 -159862.9573 -107481.1932 299.3368 -306.0880 -278.4530 767651.9043 -0.7259 -0.0797 PRESSURE: 22480 23.3395 53.7575 291.761 61.9593 -272.473 380.211 284.811 336.14 -400.775 GPRESSURE: 22480 9.46152 133.252 283.299 12.5728 -258.517 377.658 278.833 301.958 -305.911 PRESSAVG: 22480 11.3767 -0.0945743 150.445 16.0807 -11.564 173.144 97.8778 146.267 28.3091 GPRESSAVG: 22480 6.0106 5.32071 147.856 5.39614 -11.9753 178.776 102.304 135.631 31.9699 TIMING: 22480 CPU: 70.6078, 0.00308322/step Wall: 70.6078, 0.00308322/step, 0.408972 hours remaining, 231.339844 MB of memory in use. ENERGY: 22480 4028.5294 20510.3254 15044.8979 252.0072 -202787.7077 2881.6863 114.7113 0.0000 52115.2098 -107840.3403 299.5068 -159955.5501 -107479.1032 299.7927 -216.6362 -184.9889 767259.4408 9.3739 8.6684 PRESSURE: 22520 54.2638 -310.575 -162.898 -268.536 12.1689 -49.66 -132.349 -39.4193 -227.077 GPRESSURE: 22520 117.247 -241.872 -52.6294 -292.577 30.2836 -60.2033 -124.097 -51.6892 -223.47 PRESSAVG: 22520 -1.82305 -43.8735 111.077 -14.7903 53.9945 45.4092 126.266 11.5208 -45.1581 GPRESSAVG: 22520 -1.23973 -44.8197 104.215 -7.29199 58.6989 40.586 131.085 23.996 -47.1644 TIMING: 22520 CPU: 70.731, 0.00308157/step Wall: 70.731, 0.00308156/step, 0.408718 hours remaining, 231.339844 MB of memory in use. ENERGY: 22520 4054.4571 20463.7866 14990.6625 246.5248 -202769.9787 2944.8815 125.4340 0.0000 52115.6515 -107828.5807 299.5094 -159944.2322 -107462.1412 299.3423 -53.5480 -25.3133 766704.4965 2.3378 3.4316 PRESSURE: 22560 19.2136 -218.014 9.79173 -158.716 -68.5887 -156.775 32.6833 -127.236 -20.2343 GPRESSURE: 22560 63.8554 -257.785 -25.0668 -170.8 -109.214 -158.88 -16.0275 -69.638 47.2528 PRESSAVG: 22560 -48.5105 -54.6465 -28.4348 -15.1921 -3.45026 40.1612 -3.27285 65.3339 -25.3402 GPRESSAVG: 22560 -47.7228 -56.8551 -23.3032 -21.2652 -9.42228 44.8486 -10.9426 56.0137 -22.6978 TIMING: 22560 CPU: 70.8543, 0.00308218/step Wall: 70.8543, 0.00308219/step, 0.408766 hours remaining, 231.339844 MB of memory in use. ENERGY: 22560 4005.8721 20575.8325 15121.2630 253.6532 -202840.6201 2943.0428 120.0841 0.0000 52030.9076 -107789.9648 299.0223 -159820.8724 -107434.7740 298.9097 -23.2031 0.6313 767446.0961 -25.7670 -26.6143 PRESSURE: 22600 231.681 -186.935 -155.138 -101.898 122.855 -73.8851 -83.8352 -59.2674 287.443 GPRESSURE: 22600 219.724 -291.617 -95.3603 -64.337 222.121 -109.228 -23.1427 -10.156 286.944 PRESSAVG: 22600 54.912 -86.8685 -16.0309 -6.57821 18.5371 2.85275 29.9821 29.8659 45.6064 GPRESSAVG: 22600 53.09 -93.3446 -12.3959 -1.36252 23.7274 2.14281 33.0923 36.3006 43.4979 TIMING: 22600 CPU: 70.9772, 0.0030728/step Wall: 70.9772, 0.0030728/step, 0.407488 hours remaining, 231.339844 MB of memory in use. ENERGY: 22600 4089.7818 20578.8233 15038.1116 245.2694 -203314.0758 3446.7701 109.8163 0.0000 52047.1446 -107758.3587 299.1157 -159805.5033 -107397.5226 299.5895 213.9933 242.9298 765867.9552 39.6852 40.1051 PRESSURE: 22640 34.9619 -7.18344 149.293 47.3869 -296.32 358.008 233.738 335.337 -70.8237 GPRESSURE: 22640 130.055 -57.0362 141.688 7.83887 -307.26 349.214 207.568 315.337 -92.626 PRESSAVG: 22640 17.8913 -110.572 -195.933 -30.1873 -83.0151 -36.2145 -109.699 -41.4255 24.0691 GPRESSAVG: 22640 20.9415 -103.339 -206.72 -34.5066 -87.5353 -32.5178 -91.5251 -38.0862 24.3805 TIMING: 22640 CPU: 71.1007, 0.00308568/step Wall: 71.1007, 0.00308568/step, 0.409161 hours remaining, 231.339844 MB of memory in use. ENERGY: 22640 4035.9431 20553.5265 15011.5208 250.6830 -202795.2373 2809.7036 103.6883 0.0000 52110.7412 -107919.4307 299.4811 -160030.1719 -107556.4463 299.8442 -110.7273 -89.9435 766302.7779 -13.6849 -14.0711 PRESSURE: 22680 -68.8283 -41.4812 -288.465 -54.3271 -19.9791 -107.747 -201.962 -149.633 -403.921 GPRESSURE: 22680 9.16977 -40.3723 -281.351 45.7723 -27.7825 -81.3059 -191.941 -148.409 -386.044 PRESSAVG: 22680 13.8391 -3.5834 -52.0732 14.3148 -23.1935 27.3065 37.7623 -18.3557 -19.7171 GPRESSAVG: 22680 11.8088 2.58091 -41.0926 22.2401 -22.1163 25.2631 19.3127 -20.4883 -18.9227 TIMING: 22680 CPU: 71.2231, 0.00306152/step Wall: 71.2231, 0.00306152/step, 0.405924 hours remaining, 231.339844 MB of memory in use. ENERGY: 22680 3975.1876 20615.7476 15059.6197 273.9421 -203068.1497 3017.7381 119.5498 0.0000 52063.6679 -107942.6970 299.2106 -160006.3648 -107589.2692 299.4959 -164.2428 -134.8856 766164.6089 -9.6905 -9.7434 PRESSURE: 22720 64.0323 10.3048 -120.393 -44.0342 35.4703 26.4065 -112.402 105.353 9.91093 GPRESSURE: 22720 18.7774 -78.2242 -120.967 -1.54371 92.9145 2.04365 -222.682 19.9096 72.0971 PRESSAVG: 22720 22.4092 47.4561 -119.394 10.1407 11.1347 -30.9232 -73.2489 -15.4752 29.4577 GPRESSAVG: 22720 19.4765 42.8254 -129.236 14.8715 12.6464 -27.216 -71.2868 -20.1355 31.9088 TIMING: 22720 CPU: 71.346, 0.00307128/step Wall: 71.346, 0.00307128/step, 0.407184 hours remaining, 231.339844 MB of memory in use. ENERGY: 22720 4047.6366 20381.0593 15087.4470 258.3973 -203348.5626 3328.1669 119.5896 0.0000 52117.5431 -108008.7226 299.5202 -160126.2658 -107644.7705 299.9133 36.4712 61.2630 764818.2445 21.0005 21.3439 PRESSURE: 22760 -234.36 223.757 -228.227 198.875 -282.176 -171.968 -278.808 -87.9691 -275.392 GPRESSURE: 22760 -230.68 188.471 -161.259 158.644 -281.615 -185.024 -195.223 -59.9198 -191.296 PRESSAVG: 22760 101.63 74.1741 -73.7759 26.2244 -41.7014 -131.111 -91.8972 -38.9968 -19.2444 GPRESSAVG: 22760 101.76 68.5516 -68.1186 20.1647 -39.2415 -130.555 -88.4725 -43.7144 -21.2914 TIMING: 22760 CPU: 71.4696, 0.00309028/step Wall: 71.4696, 0.00309028/step, 0.409668 hours remaining, 231.339844 MB of memory in use. ENERGY: 22760 3976.7264 20646.3468 15065.7247 231.8976 -202596.9815 2636.6308 117.1629 0.0000 51936.0929 -107986.3995 298.4774 -159922.4924 -107624.8181 299.2561 -263.9759 -234.5304 767037.3565 13.5615 13.7423 PRESSURE: 22800 54.6141 5.60959 -44.8447 -13.1712 301.277 449.038 -89.8954 461.148 -120.552 GPRESSURE: 22800 29.8584 -65.6035 -85.4384 -43.9761 371.689 435.617 -4.71205 444.944 -90.2003 PRESSAVG: 22800 -141.595 127.199 -45.725 117.137 72.4954 -8.86518 -107.882 55.8433 12.6661 GPRESSAVG: 22800 -139.671 135.849 -48.1391 118.793 73.2675 -11.1049 -103.06 59.8744 7.52676 TIMING: 22800 CPU: 71.5922, 0.00306484/step Wall: 71.5922, 0.00306484/step, 0.406262 hours remaining, 231.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22800 3998.8296 20476.2421 15005.3893 265.8378 -202906.7084 2797.0816 105.1022 0.0000 52279.3909 -107978.8349 300.4504 -160258.2258 -107605.1185 298.8163 78.4464 103.7822 765202.0538 -18.8112 -19.6257 PRESSURE: 22840 -14.0087 -32.0766 -41.4755 -44.107 -130.819 7.89945 -91.9694 -51.5536 -288.729 GPRESSURE: 22840 62.2077 -82.0618 -70.1118 -17.0265 -139.111 48.7348 -232.712 27.9436 -285.729 PRESSAVG: 22840 26.2198 15.6458 -14.629 -10.8423 208.154 126.27 -58.1231 93.2203 -53.0559 GPRESSAVG: 22840 25.9438 14.2778 -15.4483 -22.6201 200.374 129.126 -71.6793 92.4931 -43.5838 TIMING: 22840 CPU: 71.7148, 0.00306451/step Wall: 71.7148, 0.00306451/step, 0.406184 hours remaining, 231.339844 MB of memory in use. ENERGY: 22840 4044.8005 20306.2519 15032.6166 251.6071 -202653.1296 2755.3993 103.4502 0.0000 52150.8420 -108008.1620 299.7116 -160159.0040 -107640.2747 299.3149 -144.5189 -120.8773 765708.6776 60.4392 60.9115 PRESSURE: 22880 -157.781 -126.737 -73.4452 -101.879 115.162 -64.3541 -86.047 -144.44 -128.414 GPRESSURE: 22880 -176.24 -188.153 -0.0394739 -75.3751 122.338 -37.1757 -178.636 -158.757 -49.1891 PRESSAVG: 22880 -5.3192 -81.0328 -3.14453 -63.7222 -111.769 44.184 -40.582 -23.6138 -0.4103 GPRESSAVG: 22880 -0.911986 -77.8114 -0.454295 -56.1885 -112.292 36.8891 -35.8586 -27.9624 -4.81161 TIMING: 22880 CPU: 71.8388, 0.00310095/step Wall: 71.8388, 0.00310095/step, 0.41098 hours remaining, 231.339844 MB of memory in use. ENERGY: 22880 3972.2612 20531.2323 15016.0990 256.3153 -202661.8284 2703.1583 112.6471 0.0000 51967.1887 -108102.9265 298.6561 -160070.1152 -107738.9507 297.9055 -57.0109 -34.3637 766525.4906 -39.1661 -39.3384 PRESSURE: 22920 -260.465 -89.3553 45.3827 -33.5723 88.259 224.365 73.2919 206.39 457.517 GPRESSURE: 22920 -159.404 -167.178 53.9966 97.0519 82.2683 240.618 19.5701 196.832 444.446 PRESSAVG: 22920 -38.6883 -139.486 -31.4793 -101.179 -87.7968 137.084 -18.1386 73.9831 11.5066 GPRESSAVG: 22920 -43.7393 -153.72 -36.1486 -89.5749 -83.6966 143.524 -10.0862 82.0328 12.3143 TIMING: 22920 CPU: 71.9616, 0.0030699/step Wall: 71.9616, 0.0030699/step, 0.40683 hours remaining, 231.339844 MB of memory in use. ENERGY: 22920 3996.6388 20422.2783 15022.6801 238.8966 -202776.1489 2907.8329 113.3712 0.0000 52034.5872 -108039.8638 299.0435 -160074.4510 -107676.7967 298.1843 95.1036 122.4366 767249.3746 -38.3262 -38.3738 PRESSURE: 22960 161.094 -152.453 -60.8246 -93.9715 323.174 -4.43334 -19.9681 -2.31789 355.727 GPRESSURE: 22960 209.374 -177.279 -100.41 -36.7287 346.421 -49.0166 91.1236 160.828 360.458 PRESSAVG: 22960 105.505 -74.0273 30.5622 -13.4464 -34.3985 164.798 52.4377 159.319 -14.8374 GPRESSAVG: 22960 111.609 -71.2967 34.6829 -26.5011 -35.4132 163.013 49.5751 154.627 -20.2707 TIMING: 22960 CPU: 72.086, 0.00310953/step Wall: 72.086, 0.00310953/step, 0.412048 hours remaining, 231.339844 MB of memory in use. ENERGY: 22960 4047.3523 20572.2914 15049.6562 257.8328 -203173.1842 3200.2404 112.2661 0.0000 51812.3394 -108121.2055 297.7662 -159933.5449 -107769.3965 298.8049 279.9985 305.4177 766692.5640 18.7563 18.6417 PRESSURE: 23000 140.443 106.648 -64.7467 138.478 2.41912 -86.0339 -9.87506 -36.8192 -389.431 GPRESSURE: 23000 200.902 10.8618 -141.52 91.1856 -9.45571 -88.2247 -25.8378 -47.4772 -341.627 PRESSAVG: 23000 101.894 -129.346 -4.93059 -87.3678 -112.684 -45.1872 54.6182 -7.44083 -58.7977 GPRESSAVG: 23000 97.9195 -123.27 -8.06642 -84.3464 -108.258 -44.1105 55.8654 -10.2331 -57.3883 TIMING: 23000 CPU: 72.2121, 0.00315286/step Wall: 72.2121, 0.00315286/step, 0.417754 hours remaining, 231.339844 MB of memory in use. ENERGY: 23000 3948.8988 20454.9926 15035.2939 260.1445 -203113.8467 3026.3595 112.8567 0.0000 52051.3855 -108223.9152 299.1400 -160275.3006 -107861.8587 298.3316 -82.1896 -50.0602 766536.0401 -23.1958 -22.5755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23040 -95.6494 41.3699 -67.8066 68.43 127.259 -148.298 -1.59078 -143.97 111.438 GPRESSURE: 23040 -101.279 -116.712 -104.342 78.6831 128.006 -134.597 -37.9685 -123.028 177.977 PRESSAVG: 23040 94.2084 5.37141 -36.9805 39.8225 -5.96661 -121.279 23.8583 -87.3673 15.6224 GPRESSAVG: 23040 90.7586 10.6578 -32.1092 34.038 -2.38103 -124.059 16.4355 -76.175 15.5914 TIMING: 23040 CPU: 72.3582, 0.0036521/step Wall: 72.3582, 0.00365211/step, 0.483864 hours remaining, 231.339844 MB of memory in use. ENERGY: 23040 3974.1842 20435.8720 15014.4747 251.3711 -202647.4710 2822.6604 108.1532 0.0000 51757.5515 -108283.2040 297.4514 -160040.7555 -107913.7567 297.9925 47.6825 68.2349 767361.7305 34.6214 34.6563 PRESSURE: 23080 137.196 -277.719 -374.846 -267.967 -194.422 -97.3812 -320.409 -154.656 -422.32 GPRESSURE: 23080 27.0799 -181.014 -328.348 -235.313 -80.4746 -89.8512 -294.337 -147.717 -352.643 PRESSAVG: 23080 90.3007 16.8824 -118.77 37.0809 -83.4276 -15.0579 -54.004 -48.9428 18.9363 GPRESSAVG: 23080 88.4738 9.55104 -128.158 43.724 -87.8712 -7.56721 -52.6715 -62.4787 25.6132 TIMING: 23080 CPU: 72.4813, 0.00307877/step Wall: 72.4813, 0.00307878/step, 0.407869 hours remaining, 231.339844 MB of memory in use. ENERGY: 23080 4114.0678 20449.1670 15013.2170 244.9627 -202818.3097 2893.6950 109.0254 0.0000 51828.9428 -108165.2320 297.8616 -159994.1747 -107815.2039 297.6362 -159.8489 -135.3459 767896.9542 8.6031 8.7386 PRESSURE: 23120 -294.31 -133.677 113.226 -162.361 69.874 29.1183 164.103 -71.5896 8.72376 GPRESSURE: 23120 -189.311 -9.69418 72.1617 -248.319 20.45 91.4814 186.915 -192.958 35.5047 PRESSAVG: 23120 11.069 -79.7646 -70.2859 -90.8796 -14.1364 -38.3614 -19.3307 -112.924 -14.1327 GPRESSAVG: 23120 14.3465 -72.2359 -73.9229 -97.0067 -17.3407 -44.3959 -13.1669 -108.189 -15.2826 TIMING: 23120 CPU: 72.6036, 0.00305783/step Wall: 72.6036, 0.00305783/step, 0.40506 hours remaining, 231.339844 MB of memory in use. ENERGY: 23120 3955.2901 20583.2029 15006.5292 238.9935 -202759.9474 2977.4772 109.6666 0.0000 51716.0993 -108172.6886 297.2131 -159888.7879 -107817.0623 297.9080 -71.9040 -44.4523 767815.7012 -5.7334 -6.0923 PRESSURE: 23160 170.712 -92.3174 67.9068 -166.293 -310.426 -12.9674 60.6461 -99.816 33.2047 GPRESSURE: 23160 95.5129 5.88339 55.1442 -236.408 -207.174 -43.6511 117.245 -147.326 86.2413 PRESSAVG: 23160 -79.7464 -20.2178 9.40838 -75.7486 12.5465 0.43418 38.7213 -110.244 9.98561 GPRESSAVG: 23160 -77.1531 -19.563 20.8378 -77.2491 11.3932 5.14917 28.1204 -114.728 9.19913 TIMING: 23160 CPU: 72.7262, 0.00306482/step Wall: 72.7262, 0.00306482/step, 0.405952 hours remaining, 231.339844 MB of memory in use. ENERGY: 23160 3926.0641 20434.1021 15030.9191 250.9264 -203178.5942 3285.6240 112.0649 0.0000 51988.0284 -108150.8652 298.7759 -160138.8936 -107785.7962 298.0376 -35.5032 -8.4734 767636.5460 -19.0714 -18.8536 PRESSURE: 23200 -470.471 236.663 128.677 225.833 150.811 -141.338 61.0323 -184.662 307.573 GPRESSURE: 23200 -356.038 340.353 139.216 131.006 79.2859 -113.932 80.1635 -117.962 334.093 PRESSAVG: 23200 -35.6818 -66.8903 102.229 -117.969 -51.4212 -37.423 68.8885 -91.3596 -48.96 GPRESSAVG: 23200 -35.1224 -70.9369 97.3291 -115.293 -52.1583 -43.1385 78.2062 -86.2054 -49.7088 TIMING: 23200 CPU: 72.8492, 0.00307429/step Wall: 72.8492, 0.00307429/step, 0.407173 hours remaining, 231.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23200 4047.8689 20451.0568 15059.6236 228.7973 -202540.9599 2769.6885 114.4217 0.0000 51772.3654 -108097.1376 297.5365 -159869.5030 -107730.0630 297.9251 -4.0291 19.1137 768428.8244 -45.3543 -45.6632 PRESSURE: 23240 -154.321 -111.184 123.899 -85.7028 38.2372 98.8688 44.2798 139.678 -283.721 GPRESSURE: 23240 -159.175 -113.178 99.5067 38.2248 59.4564 190.696 -55.6936 -17.7525 -198.205 PRESSAVG: 23240 -5.11102 -75.0694 126.538 -65.5989 138.95 -30.3505 42.9829 -38.4149 -15.451 GPRESSAVG: 23240 -14.7697 -75.3503 124.971 -66.1547 149.388 -22.7768 39.2667 -37.3866 -15.4361 TIMING: 23240 CPU: 72.9724, 0.00308064/step Wall: 72.9724, 0.00308064/step, 0.407979 hours remaining, 231.339844 MB of memory in use. ENERGY: 23240 3976.5354 20397.5182 14989.7035 260.3010 -202873.5721 2781.1505 108.3393 0.0000 52213.7989 -108146.2253 300.0734 -160360.0242 -107780.1010 298.1036 -133.2682 -99.3077 766773.4407 39.4627 39.7275 PRESSURE: 23280 48.9947 98.9267 44.1382 130.304 28.6861 -367.63 -1.31643 -308.6 -35.1148 GPRESSURE: 23280 60.7719 73.8328 66.1432 138.816 86.5526 -317.218 -147.425 -360.303 -27.6999 PRESSAVG: 23280 -38.7677 -17.4464 55.0547 15.2194 11.5288 16.0792 -13.1627 79.5519 23.4766 GPRESSAVG: 23280 -35.2664 -21.6575 57.813 27.19 9.18787 6.87391 -10.6538 71.7972 22.3877 TIMING: 23280 CPU: 73.0958, 0.00308336/step Wall: 73.0958, 0.00308336/step, 0.408305 hours remaining, 231.339844 MB of memory in use. ENERGY: 23280 4043.6002 20659.6491 15025.9344 232.0615 -202885.8504 3036.4427 113.6791 0.0000 51530.6307 -108243.8526 296.1472 -159774.4833 -107884.6891 298.4326 14.1887 39.8748 768034.0910 -1.2541 -1.2303 PRESSURE: 23320 375.886 -64.4152 -206.096 -6.55153 -176.041 281.639 -209.883 308.057 199.119 GPRESSURE: 23320 459.407 -18.77 -226.124 -36.7714 -102.025 323.859 -121.81 336.819 142.61 PRESSAVG: 23320 46.0537 -137.486 6.10271 -90.2474 -14.8946 -48.0696 -13.9462 -15.7562 -33.6882 GPRESSAVG: 23320 49.4973 -132.311 10.1867 -97.1611 -15.57 -39.947 -17.4427 -13.2489 -35.839 TIMING: 23320 CPU: 73.2183, 0.00306329/step Wall: 73.2183, 0.00306329/step, 0.405613 hours remaining, 231.339844 MB of memory in use. ENERGY: 23320 4000.3936 20494.4380 15014.8478 257.6743 -202934.2277 3056.6784 108.1207 0.0000 51615.0700 -108387.0049 296.6325 -160002.0749 -108034.2436 298.0800 132.9879 166.6640 767879.7413 -0.8430 -0.6372 PRESSURE: 23360 60.0236 87.7945 11.854 125.391 56.2723 157.505 7.23265 102.361 330.745 GPRESSURE: 23360 63.8308 99.7812 -104.432 121.551 104.646 126.129 60.9393 121.198 372.861 PRESSAVG: 23360 29.1793 -23.468 16.5679 24.4613 -47.3933 73.3126 9.8301 56.1165 -33.1283 GPRESSAVG: 23360 30.1993 -26.9751 15.0969 33.8279 -51.7688 69.8008 7.26979 60.3139 -30.8124 TIMING: 23360 CPU: 73.3415, 0.00308062/step Wall: 73.3415, 0.00308062/step, 0.407874 hours remaining, 231.339844 MB of memory in use. ENERGY: 23360 3964.9704 20481.3342 15019.0310 238.3300 -203051.7298 3197.8504 107.9454 0.0000 51703.7930 -108338.4754 297.1424 -160042.2684 -107972.0400 297.5248 149.0136 180.4459 768012.7736 -17.1141 -17.4606 PRESSURE: 23400 44.4569 199.991 -233.493 218.885 -58.9127 58.1738 -190.74 1.26346 318.646 GPRESSURE: 23400 109.075 151.457 -181.433 186.824 -24.3402 33.1578 -135.326 22.9407 306.625 PRESSAVG: 23400 -31.7896 -20.972 -76.7902 5.81901 -75.0903 64.629 -51.4226 12.3243 43.442 GPRESSAVG: 23400 -35.1465 -16.8629 -71.3333 -7.22115 -72.613 61.8344 -47.4889 8.63835 41.8562 TIMING: 23400 CPU: 73.4643, 0.00307068/step Wall: 73.4643, 0.00307068/step, 0.406524 hours remaining, 231.339844 MB of memory in use. ENERGY: 23400 3933.5189 20503.2652 14994.3788 248.9687 -203211.7995 3266.8134 114.1638 0.0000 51916.4469 -108234.2439 298.3645 -160150.6908 -107866.8326 297.7650 101.3966 130.4531 768195.6378 -21.1460 -21.9677 PRESSURE: 23440 98.0465 23.9134 -177.045 47.8292 -154.979 140.769 -174.42 74.1447 -15.0994 GPRESSURE: 23440 65.3607 -49.8207 -89.7412 77.6528 -26.8804 118.085 -209.729 -130.52 -27.8569 PRESSAVG: 23440 82.5765 -8.97601 -62.6446 4.97912 -62.7367 151.055 -34.9333 83.6156 30.6637 GPRESSAVG: 23440 85.8524 -15.7687 -59.6157 12.3953 -68.731 143.494 -42.4279 85.1793 32.7794 TIMING: 23440 CPU: 73.5871, 0.00306961/step Wall: 73.5871, 0.0030696/step, 0.406347 hours remaining, 231.339844 MB of memory in use. ENERGY: 23440 4023.8893 20398.7075 15036.6757 242.4809 -202927.5627 3092.0956 125.9183 0.0000 51800.4314 -108207.3641 297.6978 -160007.7956 -107851.6311 297.9040 -24.0107 3.5411 767993.6735 16.8345 16.6336 PRESSURE: 23480 -310.012 57.7621 183.836 103.516 -202.271 -22.3973 113.64 -122.615 0.630397 GPRESSURE: 23480 -221.86 132.779 213.891 89.8177 -243.835 -44.9781 70.8779 -67.1691 21.6213 PRESSAVG: 23480 86.068 -108.629 92.7827 -63.5372 -23.8697 72.13 56.9426 -17.0855 96.8514 GPRESSAVG: 23480 83.4074 -114.781 80.7654 -65.9122 -21.8611 70.6227 57.824 -8.04267 96.739 TIMING: 23480 CPU: 73.7106, 0.00308593/step Wall: 73.7106, 0.00308594/step, 0.408475 hours remaining, 231.339844 MB of memory in use. ENERGY: 23480 4073.4031 20480.0609 15101.0598 250.3390 -203000.3579 3027.9149 123.0814 0.0000 51773.4114 -108171.0874 297.5425 -159944.4988 -107814.5365 298.1868 -170.5510 -148.0244 768094.5288 53.0166 52.7618 PRESSURE: 23520 269.998 -30.2283 -112.946 11.2093 450.228 10.9299 -131.724 -8.23452 69.5348 GPRESSURE: 23520 333.19 36.7594 -92.2851 -21.8201 561.469 50.3881 -26.5671 -59.6507 -21.9723 PRESSAVG: 23520 9.29507 -63.644 80.0646 -13.0772 -72.279 6.17119 20.422 -50.5298 30.903 GPRESSAVG: 23520 5.72447 -52.5322 76.4039 -12.9234 -68.2322 24.1604 28.9891 -63.114 29.7089 TIMING: 23520 CPU: 73.8338, 0.00308121/step Wall: 73.8338, 0.00308121/step, 0.407816 hours remaining, 231.339844 MB of memory in use. ENERGY: 23520 3972.5627 20511.4083 14954.4254 248.7135 -203230.9741 3291.8169 113.7490 0.0000 51925.8601 -108212.4381 298.4186 -160138.2982 -107851.7383 298.4046 263.2537 290.8954 767755.9625 -10.6936 -10.9330 PRESSURE: 23560 155.874 25.4623 -58.1043 7.93185 190.327 153.945 1.21714 128.164 -117.739 GPRESSURE: 23560 138.758 -0.188808 -56.0146 83.5419 245.589 279.209 118.337 153.839 -73.9329 PRESSAVG: 23560 16.0355 63.0027 -41.1802 69.7783 28.2504 84.0394 -5.21918 58.4987 -39.6317 GPRESSAVG: 23560 17.1059 64.5383 -31.9816 68.0976 27.0152 81.8984 -11.9258 59.68 -41.9869 TIMING: 23560 CPU: 73.9567, 0.00307124/step Wall: 73.9567, 0.00307124/step, 0.406462 hours remaining, 231.339844 MB of memory in use. ENERGY: 23560 4112.7982 20547.3736 14994.8489 225.4277 -203079.0092 3043.9586 107.9238 0.0000 51845.6735 -108201.0049 297.9578 -160046.6784 -107845.8948 298.1485 76.1543 103.4713 767988.0620 1.5514 0.7114 PRESSURE: 23600 28.3102 117.562 -317.522 84.8444 -300.29 200.602 -221.44 200.76 121.085 GPRESSURE: 23600 92.635 36.9839 -253.681 77.0824 -321.977 201.764 -207.56 200.226 155.754 PRESSAVG: 23600 61.4238 73.7775 -89.4635 44.5205 -74.6785 71.5267 -14.6215 50.8072 -127.173 GPRESSAVG: 23600 63.4315 61.6506 -94.5275 42.0424 -80.2346 65.7475 -16.2235 59.6978 -123.67 TIMING: 23600 CPU: 74.0792, 0.00306423/step Wall: 74.0792, 0.00306424/step, 0.405501 hours remaining, 231.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23600 4092.5867 20569.9799 14943.5823 221.3370 -203272.5744 3254.8881 112.8025 0.0000 51909.9206 -108167.4773 298.3270 -160077.3979 -107811.6538 298.5144 -50.2980 -24.5292 769117.9884 -46.8091 -46.8243 PRESSURE: 23640 -339.213 30.9757 111.388 47.3565 -72.6012 56.7853 161.603 157.003 -200.764 GPRESSURE: 23640 -255.902 -64.1026 -11.5608 86.9113 -118.02 32.362 73.0562 104.055 -172.758 PRESSAVG: 23640 63.0294 -14.4258 -12.1464 -24.4185 -52.064 22.3254 64.0627 74.7967 55.2182 GPRESSAVG: 23640 57.5074 -0.98473 -17.0265 -23.5942 -47.1581 20.5657 73.9051 66.6062 55.0575 TIMING: 23640 CPU: 74.202, 0.00306856/step Wall: 74.202, 0.00306856/step, 0.406039 hours remaining, 231.339844 MB of memory in use. ENERGY: 23640 3963.4789 20773.2862 15030.1453 256.3183 -203122.7964 3029.0548 106.6023 0.0000 51767.0493 -108196.8613 297.5059 -159963.9107 -107836.7187 298.8045 -204.1926 -182.2267 769247.8225 22.0612 21.8022 PRESSURE: 23680 -83.9642 -96.5911 -170.561 -43.1402 -31.6775 160.088 -173.068 253.042 180.212 GPRESSURE: 23680 -63.9928 -175.373 -86.0192 68.0593 45.6358 132.184 -256.78 164.562 180.577 PRESSAVG: 23680 -84.1018 -52.0456 -54.9203 -14.8188 -53.4708 -20.5444 -31.5641 69.9936 -78.3212 GPRESSAVG: 23680 -81.0251 -63.7982 -44.8842 -11.1046 -54.992 -17.3551 -44.4533 71.9217 -77.6587 TIMING: 23680 CPU: 74.3255, 0.00308732/step Wall: 74.3255, 0.00308732/step, 0.408487 hours remaining, 231.339844 MB of memory in use. ENERGY: 23680 3945.6695 20480.0152 14946.2114 232.3488 -202889.4048 3040.6910 108.3342 0.0000 52059.7716 -108076.3631 299.1882 -160136.1347 -107713.5545 298.4381 21.5234 54.0734 768802.7082 -71.9646 -71.2253 PRESSURE: 23720 287.125 42.7073 -70.779 55.4636 -59.2993 -140.455 -125.215 -73.969 128.021 GPRESSURE: 23720 236.095 130.103 -100.268 92.3541 12.8574 -171.63 -38.2727 -41.7314 196.418 PRESSAVG: 23720 63.3551 -18.2726 69.3589 19.6242 -59.4581 -16.2387 30.6849 92.1872 65.5816 GPRESSAVG: 23720 63.8208 -5.7622 67.7036 7.51281 -59.5642 -20.3336 29.5038 92.0096 64.7382 TIMING: 23720 CPU: 74.4486, 0.00307906/step Wall: 74.4486, 0.00307906/step, 0.40736 hours remaining, 231.339844 MB of memory in use. ENERGY: 23720 3916.4972 20531.7716 15000.1537 262.6797 -202755.1669 3129.3487 109.9190 0.0000 51771.6250 -108033.1720 297.5322 -159804.7970 -107664.2117 298.3814 118.6155 148.4569 767731.7773 23.1595 22.9983 PRESSURE: 23760 23.0831 -1.39535 255.573 -25.8936 -150.923 -111.789 162.215 -85.6343 -256.155 GPRESSURE: 23760 -8.70577 1.71555 183.807 -1.16835 -76.1531 -135.028 225.489 39.7008 -213.411 PRESSAVG: 23760 1.64345 57.6267 -21.6718 49.6321 -11.7502 -93.5309 -92.1032 -52.4969 -30.9956 GPRESSAVG: 23760 0.248451 52.5508 -27.8305 61.9162 -14.2117 -94.4126 -80.8609 -53.2552 -27.9271 TIMING: 23760 CPU: 74.5716, 0.00307339/step Wall: 74.5716, 0.00307339/step, 0.406575 hours remaining, 231.339844 MB of memory in use. ENERGY: 23760 4021.9457 20589.9660 15048.6666 242.4632 -203024.7731 3187.4353 108.8330 0.0000 51818.7015 -108006.7618 297.8028 -159825.4633 -107646.5451 298.7125 -127.9982 -99.4234 767745.2416 -13.7008 -13.9634 PRESSURE: 23800 -124.931 -5.76707 9.55596 -20.9323 -112.05 35.8085 -56.3579 24.2658 -207.056 GPRESSURE: 23800 -81.5736 34.2235 -13.2237 -47.3915 -117.224 12.6189 -35.6288 19.56 -165.019 PRESSAVG: 23800 -10.8711 33.645 61.3138 10.6786 36.5935 -27.3752 -28.768 -24.222 19.8644 GPRESSAVG: 23800 -9.64319 34.3177 62.4151 3.90791 43.3646 -16.2841 -37.2667 -30.9252 10.025 TIMING: 23800 CPU: 74.6943, 0.00306872/step Wall: 74.6943, 0.00306872/step, 0.405924 hours remaining, 231.339844 MB of memory in use. ENERGY: 23800 3991.3094 20549.3498 15094.0952 251.9082 -202942.2576 2986.7364 110.1577 0.0000 51939.2895 -108019.4115 298.4958 -159958.7010 -107657.6141 298.2637 -148.0121 -121.2722 768419.5417 15.1956 14.5821 PRESSURE: 23840 -22.5017 23.572 -11.0415 11.0422 54.369 172.551 -27.4304 113.036 392.001 GPRESSURE: 23840 -42.4492 -118.006 9.86963 -1.69725 183.77 124.63 -66.6939 15.9008 361.242 PRESSAVG: 23840 -55.7106 -43.3614 6.00338 -67.7334 -26.7617 -0.353173 -35.6651 -40.0573 57.2957 GPRESSAVG: 23840 -55.2757 -49.9849 12.1214 -59.5525 -32.9811 -7.89744 -38.511 -28.5358 62.5292 TIMING: 23840 CPU: 74.8165, 0.00305587/step Wall: 74.8165, 0.00305587/step, 0.40419 hours remaining, 231.339844 MB of memory in use. ENERGY: 23840 3980.6821 20552.6251 15040.2070 256.6798 -202918.2544 2967.5980 112.1783 0.0000 52013.4106 -107994.8736 298.9218 -160008.2842 -107638.2871 298.6188 141.2895 167.5208 767302.8206 -8.3922 -8.5759 PRESSURE: 23880 100.362 250.808 117.593 247.45 494.395 -170.783 80.5027 -232.693 58.7134 GPRESSURE: 23880 173.207 257.736 95.9918 236.465 423.532 -163.394 98.9008 -187.857 140.037 PRESSAVG: 23880 39.0707 8.86756 193.296 12.9296 -5.13206 3.88834 170.627 -63.5266 9.23075 GPRESSAVG: 23880 40.9575 17.7673 192.46 5.00854 -8.34773 0.912259 177.536 -60.1304 10.3765 TIMING: 23880 CPU: 74.9392, 0.00306604/step Wall: 74.9392, 0.00306604/step, 0.405501 hours remaining, 231.339844 MB of memory in use. ENERGY: 23880 3922.6043 20633.2505 15012.7504 233.6637 -202908.6169 3129.5428 112.0513 0.0000 51832.3415 -108032.4123 297.8812 -159864.7539 -107675.1213 298.4460 217.8234 245.5918 768167.3507 14.3898 14.3288 PRESSURE: 23920 12.923 97.8352 337.528 86.0406 -349.163 150.955 287.488 75.3708 253.622 GPRESSURE: 23920 19.6463 58.4981 317.927 109.832 -212.272 71.4991 338.192 79.9143 206.232 PRESSAVG: 23920 -36.8609 48.0085 110.137 34.0373 18.1107 32.0472 63.9628 -30.3483 -21.6659 GPRESSAVG: 23920 -44.3944 52.3052 101.856 30.0007 24.9893 34.8769 70.1489 -38.0617 -18.9775 TIMING: 23920 CPU: 75.0624, 0.00308139/step Wall: 75.0624, 0.00308139/step, 0.407497 hours remaining, 231.339844 MB of memory in use. ENERGY: 23920 3994.6455 20512.0500 15063.5223 244.2104 -202878.9383 3072.3129 118.4851 0.0000 51780.9851 -108092.7270 297.5860 -159873.7120 -107740.9104 298.1645 -27.5394 4.5355 768413.6438 -13.4720 -12.7942 PRESSURE: 23960 -230.94 -83.1723 131.954 -49.8071 8.54262 23.2472 59.6453 -11.6465 171.088 GPRESSURE: 23960 -200.936 -115.458 194.778 34.9413 35.2107 148.401 -15.2055 -45.4102 192.046 PRESSAVG: 23960 -78.586 -25.5495 104.514 -10.3692 76.1158 76.4709 38.8087 19.6792 -87.9688 GPRESSAVG: 23960 -76.3786 -35.0181 107.203 -1.13989 71.588 78.0318 33.7571 27.5485 -86.3485 TIMING: 23960 CPU: 75.185, 0.00306425/step Wall: 75.185, 0.00306425/step, 0.405195 hours remaining, 231.339844 MB of memory in use. ENERGY: 23960 3980.9835 20623.2390 15036.6173 252.7345 -203044.3760 3096.9143 112.7039 0.0000 51899.7159 -108041.4677 298.2684 -159941.1836 -107680.8551 298.2907 -17.1031 8.7737 768567.1340 -30.1463 -30.3797 PRESSURE: 24000 194.922 -160.926 222.74 -111.672 -105.603 331.926 204.53 288.884 206.913 GPRESSURE: 24000 223.345 -137.698 198.393 -107.059 -61.1844 362.104 89.1904 250.32 193.251 PRESSAVG: 24000 27.0011 -10.2954 69.2184 35.989 3.49316 150.213 23.9751 108.833 72.487 GPRESSAVG: 24000 28.0613 -7.18913 69.1379 31.9219 6.4356 150.001 21.5585 96.8776 70.5674 TIMING: 24000 CPU: 75.3114, 0.00315971/step Wall: 75.3114, 0.00315971/step, 0.417784 hours remaining, 231.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 3962.0150 20579.2863 15024.0883 218.3711 -203569.5197 3535.0487 104.8402 0.0000 52061.9189 -108083.9511 299.2006 -160145.8700 -107726.1535 298.6351 98.7439 118.4705 767478.1118 34.3271 35.0214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 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: 24040 132.327 54.9358 -279.814 130.497 39.4635 32.3301 -296.285 9.17727 -506.072 GPRESSURE: 24040 105.577 144.83 -303.061 178.108 82.6689 -60.3517 -242.487 210.546 -432.818 PRESSAVG: 24040 -11.7344 -23.1299 46.6022 40.8916 76.2718 97.7735 36.0659 57.8306 -38.3397 GPRESSAVG: 24040 -12.8409 -30.0743 43.985 53.6206 80.4805 98.2324 40.1499 67.1123 -41.159 TIMING: 24040 CPU: 75.5068, 0.00488553/step Wall: 75.5068, 0.00488553/step, 0.645922 hours remaining, 231.339844 MB of memory in use. ENERGY: 24040 3958.2469 20462.2203 15026.3202 244.5683 -203029.0391 3065.1258 111.5788 0.0000 52123.8090 -108037.1697 299.5562 -160160.9788 -107656.3024 298.7367 -111.4270 -81.5243 767973.6322 8.7326 8.8268 PRESSURE: 24080 0.79644 -118.206 325.633 -32.0739 18.4536 -55.4389 274.315 -58.9586 64.124 GPRESSURE: 24080 118.768 -261.424 333.415 -73.5318 -76.1425 -39.4217 268.591 -14.9575 137.866 PRESSAVG: 24080 9.58149 -99.1555 27.5686 -19.3097 -93.4776 81.1547 0.00614674 68.1221 24.4869 GPRESSAVG: 24080 15.4868 -96.8053 38.5254 -34.0622 -97.6041 73.7998 -8.91344 66.2245 22.1118 TIMING: 24080 CPU: 75.6298, 0.00307381/step Wall: 75.6298, 0.00307381/step, 0.406358 hours remaining, 231.339844 MB of memory in use. ENERGY: 24080 4056.5642 20311.4171 15041.1235 225.7676 -203148.6808 3132.9217 113.1052 0.0000 52262.6070 -108005.1744 300.3539 -160267.7814 -107627.6589 299.0347 27.7914 60.1640 768364.7774 -19.8031 -20.0018 PRESSURE: 24120 -29.8477 -131.884 118.491 -60.2634 90.5882 -121.111 36.5236 -145.477 -141.706 GPRESSURE: 24120 -79.432 -17.1531 37.5655 3.61897 188.459 -109.256 25.3098 -193.279 -120.13 PRESSAVG: 24120 64.6116 -73.094 105.657 5.80669 17.3365 28.3431 39.1142 6.4227 11.2463 GPRESSAVG: 24120 58.9393 -68.6414 94.6641 20.2074 21.1832 33.747 46.7728 11.8899 11.3356 TIMING: 24120 CPU: 75.7529, 0.00307832/step Wall: 75.7529, 0.00307832/step, 0.40692 hours remaining, 231.339844 MB of memory in use. ENERGY: 24120 3976.3397 20540.7050 15031.2187 234.5891 -202936.8384 3066.6367 114.7123 0.0000 51923.7415 -108048.8953 298.4065 -159972.6368 -107689.0877 298.6741 -26.9887 -3.7010 768585.4133 31.0648 30.4860 PRESSURE: 24160 -85.5622 -56.6123 237.642 -9.26272 -208.313 121.834 128.158 137.966 -452.456 GPRESSURE: 24160 -18.8892 -143.653 173.32 -48.8374 -207.368 25.4245 -12.7016 47.4603 -433.657 PRESSAVG: 24160 -85.9572 -35.3006 47.2824 21.3916 52.4929 83.4055 -51.5827 91.6513 -34.9741 GPRESSAVG: 24160 -89.2155 -43.419 54.3516 8.98331 51.872 77.0882 -56.366 83.833 -29.3588 TIMING: 24160 CPU: 75.8764, 0.00308612/step Wall: 75.8764, 0.00308612/step, 0.407917 hours remaining, 231.339844 MB of memory in use. ENERGY: 24160 3912.7026 20434.2521 15046.8445 241.0790 -202712.9839 2686.1194 113.3437 0.0000 52242.8240 -108035.8187 300.2402 -160278.6427 -107663.4183 299.0080 -248.7769 -219.9714 769083.9807 -22.8128 -22.2341 PRESSURE: 24200 -505.508 155.601 275.652 181.295 -92.9161 19.2217 204.252 43.3673 198.613 GPRESSURE: 24200 -456.23 125.237 275.077 173.42 -63.4359 47.241 185.047 83.5698 195.463 PRESSAVG: 24200 -63.6133 -52.2091 98.7741 -11.3106 36.7615 21.4138 1.33704 45.2513 39.2292 GPRESSAVG: 24200 -54.6227 -45.2821 97.1346 -12.7442 28.8068 33.8559 0.2292 46.2414 38.7025 TIMING: 24200 CPU: 75.9998, 0.00308615/step Wall: 75.9998, 0.00308615/step, 0.407887 hours remaining, 231.339844 MB of memory in use. ENERGY: 24200 4002.1894 20440.9510 15024.4249 231.0470 -202892.8235 2919.2633 98.4497 0.0000 52164.0963 -108012.4019 299.7878 -160176.4982 -107659.1988 299.2340 -133.2705 -108.0674 768193.4335 4.1258 4.2955 PRESSURE: 24240 -202.968 21.7014 30.4239 -7.29132 319.129 -26.5137 48.7371 -15.9987 -468.995 GPRESSURE: 24240 -235.465 0.987655 76.1451 -15.3833 377.674 83.108 111.917 -7.89441 -408.106 PRESSAVG: 24240 -77.0877 -8.057 102.577 -8.65001 142.467 28.5174 78.5685 47.5589 -25.9268 GPRESSAVG: 24240 -89.0118 -8.2235 106.065 -3.74649 156.599 24.4999 84.2654 49.6071 -28.7735 TIMING: 24240 CPU: 76.1227, 0.00307283/step Wall: 76.1227, 0.00307283/step, 0.406091 hours remaining, 231.339844 MB of memory in use. ENERGY: 24240 3933.1208 20538.2069 14999.5059 252.8644 -202554.0991 2752.0753 108.7233 0.0000 51978.4669 -107991.1356 298.7210 -159969.6025 -107624.4298 298.8209 -117.6112 -88.6323 767885.4333 13.1510 12.9379 PRESSURE: 24280 -5.63742 62.0242 -43.3768 -9.82763 220.553 -34.2337 15.1072 -84.861 160.179 GPRESSURE: 24280 58.8275 99.8324 21.7003 -65.6925 230.645 -23.2417 -129.063 -135.577 179.636 PRESSAVG: 24280 -128.459 -7.16618 49.5757 -65.0753 97.1059 -17.6428 83.224 -37.3042 16.3625 GPRESSAVG: 24280 -116.806 -6.68821 48.7489 -73.6415 87.1079 -27.0929 76.2723 -34.4364 15.187 TIMING: 24280 CPU: 76.2445, 0.00304485/step Wall: 76.2445, 0.00304485/step, 0.40236 hours remaining, 231.339844 MB of memory in use. ENERGY: 24280 3920.0635 20615.2874 15062.1918 234.3683 -202834.9925 3096.2280 104.0929 0.0000 51827.9205 -107974.8401 297.8558 -159802.7606 -107612.7230 298.6177 125.0316 156.3697 766756.4237 -4.9970 -4.8372 LDB: ============= START OF LOAD BALANCING ============== 89.4401 LDB: ============== END OF LOAD BALANCING =============== 89.4403 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89.4419 PRESSURE: 24320 -209.487 100.375 -192.866 -3.18511 148.878 -151.807 -92.6645 -283.058 253.299 GPRESSURE: 24320 -212.376 57.0616 -214.564 75.142 196.192 -161.433 18.8512 -333.645 285.675 PRESSAVG: 24320 54.0774 115.508 -53.3745 28.9279 9.57227 39.033 32.9937 -65.6811 -13.7984 GPRESSAVG: 24320 41.8956 122.637 -54.0102 39.2281 15.0684 51.7393 46.6126 -71.1109 -9.67454 TIMING: 24320 CPU: 76.3696, 0.00312824/step Wall: 76.3696, 0.00312824/step, 0.413344 hours remaining, 232.421875 MB of memory in use. ENERGY: 24320 3877.4461 20664.1989 15047.7624 274.4331 -202900.4430 3081.2646 113.3406 0.0000 51906.5719 -107935.4255 298.3078 -159841.9973 -107576.0999 299.2830 64.2300 89.8302 767129.5316 16.6171 15.7631 PRESSURE: 24360 -6.77644 -46.3841 -21.779 -105.343 175.475 15.6863 57.4263 -64.7391 -140.16 GPRESSURE: 24360 -27.4112 -106.332 8.86054 -187.333 193.272 78.807 78.3322 8.27144 -54.6065 PRESSAVG: 24360 63.2837 119.273 -108.55 37.8766 -51.1531 -5.33766 -9.98143 -115.376 17.2483 GPRESSAVG: 24360 71.2125 108.39 -111.985 32.4231 -51.5734 -9.92765 -16.7206 -108.687 11.0554 TIMING: 24360 CPU: 76.4924, 0.00306859/step Wall: 76.4924, 0.00306859/step, 0.405429 hours remaining, 232.421875 MB of memory in use. ENERGY: 24360 3975.2401 20460.1857 15019.9827 233.6795 -202979.8923 3180.9234 105.1978 0.0000 51974.3109 -108030.3722 298.6971 -160004.6831 -107668.2058 299.3432 9.5130 37.0849 767122.8511 9.7930 10.2315 LDB: ============= START OF LOAD BALANCING ============== 89.7491 LDB: Largest compute 7015 load 0.028519 is 14.7% of average load 0.194066 LDB: Average compute 0.004380 is 2.3% of average load 0.194066 LDB: TIME 89.7526 LOAD: AVG 0.194066 MAX 0.214212 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 232.422 MB LDB: TIME 89.753 LOAD: AVG 0.194066 MAX 0.214212 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.422 MB LDB: TIME 89.7531 LOAD: AVG 0.194066 MAX 0.214212 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.422 MB LDB: ============== END OF LOAD BALANCING =============== 89.755 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89.7597 PRESSURE: 24400 259.513 -155.439 -52.6624 -178.325 276.804 176.84 -14.9978 194.334 253.922 GPRESSURE: 24400 286.101 -135.307 86.0104 -150.169 313.314 152.01 13.0396 204.351 256.902 PRESSAVG: 24400 -72.4026 -21.9164 -48.2173 -65.2335 27.7546 52.9311 11.5326 13.571 51.7039 GPRESSAVG: 24400 -75.7292 -19.0833 -45.2909 -60.2746 22.412 52.1249 5.42458 6.53963 59.3603 TIMING: 24400 CPU: 76.6266, 0.00335442/step Wall: 76.6266, 0.00335442/step, 0.443156 hours remaining, 234.648438 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: 24400 3882.3405 20534.0227 14993.4441 235.8086 -203107.6951 3237.6300 109.6487 0.0000 52114.5586 -108000.2418 299.5031 -160114.8004 -107631.6247 298.6441 263.4129 285.4392 766703.6457 2.3519 2.0144 PRESSURE: 24440 -62.6022 19.0277 373.688 25.7023 150.661 -46.1988 351.818 79.1268 -86.072 GPRESSURE: 24440 -16.6323 155.586 352.556 -70.9399 212.279 -54.1822 375.067 21.4648 -108.001 PRESSAVG: 24440 -100.159 -4.11544 -41.8247 -12.7575 86.2593 21.6363 -34.7785 98.2093 -55.3505 GPRESSAVG: 24440 -92.4521 -1.55605 -46.587 -20.9729 81.9768 19.4224 -20.2568 101.301 -58.097 TIMING: 24440 CPU: 76.7496, 0.00307645/step Wall: 76.7496, 0.00307645/step, 0.4064 hours remaining, 234.851562 MB of memory in use. ENERGY: 24440 3964.2782 20552.1021 15058.8050 233.4328 -203010.8566 3029.5701 107.8079 0.0000 52117.5457 -107947.3149 299.5203 -160064.8606 -107585.7888 298.8943 0.6622 29.2152 767678.2139 -23.0833 -22.8574 PRESSURE: 24480 -221.106 -50.8523 20.522 8.26842 259.913 40.5286 -41.259 107.826 126.016 GPRESSURE: 24480 -219.845 -200.563 -57.0576 -10.4808 335.392 26.6819 -16.1232 60.1272 132.782 PRESSAVG: 24480 -65.0023 -100.264 114.726 -68.1908 34.8783 62.3235 65.6879 165.404 -10.867 GPRESSAVG: 24480 -74.8565 -104.279 113.49 -66.3342 43.8785 63.3736 56.9854 160.596 -10.3533 TIMING: 24480 CPU: 76.8723, 0.00306806/step Wall: 76.8723, 0.00306806/step, 0.405257 hours remaining, 234.851562 MB of memory in use. ENERGY: 24480 3973.8851 20488.6196 15128.0435 270.6573 -203196.5620 3482.3092 112.7381 0.0000 51911.3664 -107828.9426 298.3353 -159740.3090 -107462.9242 298.2949 54.9411 82.7765 768361.3494 -13.6637 -13.7771 PRESSURE: 24520 162.843 149.692 376.154 212.528 144.171 100.284 258.954 153.551 400.448 GPRESSURE: 24520 229.446 248.842 365.195 321.941 232.296 128.512 75.0388 188.536 348.511 PRESSAVG: 24520 33.4149 -20.4955 144.443 43.5803 63.3525 139.606 63.697 185.917 83.6444 GPRESSAVG: 24520 40.6246 -22.7915 149.507 48.2977 63.2047 140.953 63.8407 183.29 76.7037 TIMING: 24520 CPU: 76.9965, 0.00310314/step Wall: 76.9965, 0.00310314/step, 0.409856 hours remaining, 234.851562 MB of memory in use. ENERGY: 24520 4021.9072 20602.0956 15012.3980 244.4992 -202933.3413 3350.9645 116.3487 0.0000 51733.5802 -107851.5478 297.3136 -159585.1281 -107509.3531 298.7641 235.8210 270.0846 767899.4899 60.1373 60.1777 PRESSURE: 24560 -357.205 164.995 53.3056 204.444 -250.078 32.6054 -73.8707 69.4542 -454.349 GPRESSURE: 24560 -308.74 78.3062 55.2043 55.5193 -283.627 -82.3042 -154.466 204.745 -405.362 PRESSAVG: 24560 61.5857 -21.103 110.384 33.4535 -17.4212 112.658 -19.9903 163.629 -12.36 GPRESSAVG: 24560 58.7041 -20.5008 105.004 35.6239 -16.188 114.709 -24.0894 175.771 -10.26 TIMING: 24560 CPU: 77.1201, 0.00309208/step Wall: 77.1201, 0.00309208/step, 0.408361 hours remaining, 234.851562 MB of memory in use. ENERGY: 24560 3943.5622 20459.4665 15035.7211 256.3505 -202550.7804 2719.5751 113.3017 0.0000 52075.6433 -107947.1599 299.2794 -160022.8033 -107587.0641 298.4713 -353.8777 -332.5765 769150.9699 10.6015 10.7521 PRESSURE: 24600 -236.236 -246.559 302.78 -262.951 40.9954 196.54 264.391 207.481 147.325 GPRESSURE: 24600 -156.301 -9.92368 326.481 -238.784 157.165 156.582 368.318 197.831 31.8361 PRESSAVG: 24600 -31.8984 -0.649254 142.489 10.5176 -53.9042 61.5397 52.5778 84.0471 -36.8007 GPRESSAVG: 24600 -33.1637 7.64788 146.23 1.35756 -54.0293 59.5535 65.1354 75.8487 -37.0669 TIMING: 24600 CPU: 77.2429, 0.00306976/step Wall: 77.2429, 0.00306976/step, 0.405379 hours remaining, 234.851562 MB of memory in use. ENERGY: 24600 4022.7638 20490.9840 15046.0091 233.4400 -202797.5555 3033.3830 106.8392 0.0000 51861.6268 -108002.5096 298.0495 -159864.1364 -107643.6166 298.2921 -15.9719 10.9000 768164.4961 -40.8677 -41.4200 PRESSURE: 24640 580.815 31.2098 -228.004 -9.06643 437.929 91.5061 -224.943 81.1235 -90.5002 GPRESSURE: 24640 596.228 -71.7341 -152.95 -120.876 381.947 81.4807 -243.881 51.7261 24.8867 PRESSAVG: 24640 -66.9799 -30.3997 37.2661 -66.1419 -39.5354 40.0028 31.0091 40.0227 20.6632 GPRESSAVG: 24640 -65.9511 -32.8649 35.8119 -67.6364 -44.9698 42.851 33.8573 44.8983 24.5572 TIMING: 24640 CPU: 77.3659, 0.00307325/step Wall: 77.3659, 0.00307325/step, 0.405805 hours remaining, 234.851562 MB of memory in use. ENERGY: 24640 3955.0460 20411.8907 15077.7934 229.2607 -202980.9841 3231.4848 111.7340 0.0000 52043.2114 -107920.5632 299.0931 -159963.7746 -107569.9903 298.6902 309.4145 334.3537 768286.0799 -28.6173 -28.7879 PRESSURE: 24680 16.0905 6.06306 -98.7435 -54.7759 -113.24 169.817 -53.3799 22.8447 610.209 GPRESSURE: 24680 -1.58467 41.6763 -22.2776 -9.82161 -12.0073 201.984 -104.721 128.712 606.966 PRESSAVG: 24680 -20.5236 -94.7092 -62.408 -151.718 79.9513 156.961 -38.0293 73.1385 28.384 GPRESSAVG: 24680 -21.9669 -91.1083 -54.201 -158.423 81.3213 157.133 -46.2989 73.2526 26.6337 TIMING: 24680 CPU: 77.489, 0.00307945/step Wall: 77.489, 0.00307945/step, 0.406591 hours remaining, 234.851562 MB of memory in use. ENERGY: 24680 3967.8368 20444.5446 15063.8403 222.1107 -202992.6831 3067.6450 122.2562 0.0000 52190.3606 -107914.0890 299.9387 -160104.4495 -107553.7646 298.8586 171.0199 197.7914 768408.2351 29.2706 28.6627 PRESSURE: 24720 91.692 16.3256 36.2818 -29.606 -105.821 -136.897 101.908 -273.877 17.3022 GPRESSURE: 24720 101.12 -99.7316 126.772 -65.6503 -141.827 -202.263 180.173 -103.091 103.413 PRESSAVG: 24720 -38.4154 -15.0611 -27.4792 -64.389 1.99501 25.348 28.9916 -119.127 -45.1066 GPRESSAVG: 24720 -38.6954 -16.507 -31.2705 -49.0766 2.45066 23.2704 19.5619 -111.988 -45.0057 TIMING: 24720 CPU: 77.6118, 0.0030702/step Wall: 77.6118, 0.0030702/step, 0.405335 hours remaining, 235.015625 MB of memory in use. ENERGY: 24720 3956.6733 20456.8255 15025.5763 249.2315 -203013.2916 3036.9620 124.1359 0.0000 52315.6670 -107848.2200 300.6589 -160163.8870 -107484.7581 299.5324 1.0579 20.9022 768625.8134 -27.1756 -27.0835 PRESSURE: 24760 51.7144 -187.635 -228.509 -173.376 78.3148 48.8559 -143.296 -55.0724 2.5221 GPRESSURE: 24760 72.3236 -121.366 -229.294 -106.949 148.689 88.8759 -53.0764 -10.3851 -14.6985 PRESSAVG: 24760 82.8997 9.77061 65.9564 -4.30185 32.2637 69.2318 125.192 -53.8166 -12.5416 GPRESSAVG: 24760 84.1283 5.01183 64.9934 -8.94126 30.0284 68.4713 136.236 -52.7121 -14.8473 TIMING: 24760 CPU: 77.7353, 0.00308599/step Wall: 77.7353, 0.00308599/step, 0.407384 hours remaining, 235.015625 MB of memory in use. ENERGY: 24760 4052.9424 20260.3263 15001.0638 244.4805 -202855.9722 3232.2543 123.5323 0.0000 52064.6776 -107876.6950 299.2164 -159941.3726 -107524.9911 299.5431 44.1838 68.7714 769363.5400 34.2073 33.1031 PRESSURE: 24800 -76.8145 181.91 -14.4344 215.19 297.272 -242.989 22.0902 -230.825 -196.657 GPRESSURE: 24800 -37.8749 190.209 -14.1541 172.395 330.452 -215.49 15.9022 -191.385 -186.457 PRESSAVG: 24800 -100.611 -79.7192 -91.2965 -50.3634 73.2977 -16.2218 -23.9669 -64.8947 12.3426 GPRESSAVG: 24800 -97.7273 -77.782 -94.8711 -48.3541 77.4853 -14.2243 -19.3637 -92.4983 6.63071 TIMING: 24800 CPU: 77.8582, 0.00307254/step Wall: 77.8582, 0.00307254/step, 0.405576 hours remaining, 235.015625 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: 24800 3916.1646 20508.6762 15031.5455 272.5363 -202908.3917 3128.2256 121.0125 0.0000 52090.6289 -107839.6021 299.3656 -159930.2310 -107490.5246 298.7997 7.9335 35.3733 768862.2972 -4.9903 -4.5371 PRESSURE: 24840 -263.568 196.401 -130.24 203.805 -318.548 -34.7737 -88.5422 27.6908 208.695 GPRESSURE: 24840 -236.834 159.259 -203.605 217.569 -224.684 -73.4066 -69.3293 51.479 182.661 PRESSAVG: 24840 30.487 45.754 -121.952 67.3051 128.042 -121.136 -88.3526 -69.5419 -33.6421 GPRESSAVG: 24840 24.0064 43.8519 -122.497 63.2045 121.039 -123.384 -93.2911 -51.0476 -22.3278 TIMING: 24840 CPU: 77.9817, 0.00308695/step Wall: 77.9817, 0.00308696/step, 0.407444 hours remaining, 235.015625 MB of memory in use. ENERGY: 24840 3998.6531 20401.2324 15080.5073 255.3185 -202676.0460 2989.7140 111.8476 0.0000 51898.4711 -107940.3020 298.2612 -159838.7732 -107583.8368 298.9819 -124.4738 -92.9520 769410.9398 41.6289 40.9057 PRESSURE: 24880 -312.34 63.1277 -39.2753 16.7977 -33.1569 147.763 0.951 149.129 -23.6908 GPRESSURE: 24880 -257.987 97.4358 28.6735 96.8076 -58.5154 60.4916 45.8429 142.64 25.4449 PRESSAVG: 24880 -95.2812 135.24 56.079 120.404 9.38859 -90.3147 100.936 -48.8223 48.6239 GPRESSAVG: 24880 -89.4129 137.137 59.4056 128.191 15.9458 -92.6183 95.159 -58.4324 36.0203 TIMING: 24880 CPU: 78.1045, 0.0030697/step Wall: 78.1045, 0.0030697/step, 0.405132 hours remaining, 235.015625 MB of memory in use. ENERGY: 24880 4008.2732 20433.9756 15023.0849 247.5172 -202746.7585 3041.7949 105.7622 0.0000 51973.0772 -107913.2732 298.6900 -159886.3504 -107545.0794 298.3135 -123.0624 -97.0190 769200.3483 -12.4229 -12.4823 PRESSURE: 24920 60.9635 252.685 141.502 146.568 171.618 24.7358 120.987 4.68645 -126.235 GPRESSURE: 24920 32.5088 194.985 76.1049 129.484 253.345 14.1589 54.5824 20.8578 -98.4132 PRESSAVG: 24920 -37.4449 116.04 -10.6107 41.0997 -7.11132 31.3457 -8.81784 22.1105 -2.06318 GPRESSAVG: 24920 -37.9276 105.551 -11.3998 45.7352 -11.012 35.9103 -4.98179 32.2602 1.16073 TIMING: 24920 CPU: 78.2267, 0.00305731/step Wall: 78.2267, 0.00305731/step, 0.403462 hours remaining, 235.015625 MB of memory in use. ENERGY: 24920 3961.1790 20342.2990 15108.7600 247.0336 -203207.3397 3330.9509 116.0235 0.0000 52102.7635 -107998.3303 299.4353 -160101.0938 -107647.7680 298.6754 35.4491 62.4803 768515.8644 -15.5398 -15.9263 PRESSURE: 24960 53.8162 -112.511 -135.909 -240.203 -162.183 131.855 -124.054 136.015 -96.33 GPRESSURE: 24960 110.208 0.92148 -176.559 -276.668 -129.034 31.8846 -147.976 281.638 -112.41 PRESSAVG: 24960 -39.956 102.577 -48.4596 -16.3599 -6.44014 33.6826 -45.4402 11.7724 54.0671 GPRESSAVG: 24960 -41.0138 117.8 -44.4403 -30.7547 -7.06318 25.6279 -47.1057 14.2933 55.4094 TIMING: 24960 CPU: 78.3493, 0.00306401/step Wall: 78.3493, 0.00306401/step, 0.404313 hours remaining, 235.015625 MB of memory in use. ENERGY: 24960 4036.6379 20431.0832 15116.8059 255.5906 -202830.6036 2902.5809 119.8094 0.0000 51939.3452 -108028.7505 298.4961 -159968.0958 -107672.2462 298.3088 -68.2323 -43.7450 769108.4978 2.5570 2.4441 PRESSURE: 25000 -140.274 -186.36 -118.627 -276.111 -260.198 -87.6358 -128.084 -72.6053 -50.0616 GPRESSURE: 25000 -116.442 -221.561 -52.2223 -259.872 -269.567 26.2745 -187.223 45.8789 28.4086 PRESSAVG: 25000 -32.1461 61.2012 -17.5052 -50.6191 11.2371 -133.891 -20.4614 -119.192 -36.0581 GPRESSAVG: 25000 -39.1293 57.8038 -20.4206 -44.9116 6.64787 -124.068 -15.1669 -120.124 -24.2941 TIMING: 25000 CPU: 78.4742, 0.00312313/step Wall: 78.4742, 0.00312313/step, 0.412079 hours remaining, 235.015625 MB of memory in use. ENERGY: 25000 4081.6053 20421.1393 15173.6444 267.6957 -202992.4227 3092.4363 114.2286 0.0000 51860.8662 -107980.8068 298.0451 -159841.6730 -107625.0568 297.8661 -150.1777 -119.2002 769120.2447 -18.9891 -18.9252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 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: 25040 -214.375 72.1082 -10.6296 22.0547 -118.403 185.175 18.8299 293.1 114.188 GPRESSURE: 25040 -154.66 30.2874 -92.693 72.8983 -53.7724 230.608 -10.8248 146.004 52.3934 PRESSAVG: 25040 27.5693 51.7373 47.3001 -16.4772 -16.731 50.7665 51.792 112.213 -39.1539 GPRESSAVG: 25040 34.9359 51.1942 41.2758 -22.4551 -10.7634 48.0386 53.4228 103.031 -52.8362 TIMING: 25040 CPU: 78.6336, 0.00398503/step Wall: 78.6336, 0.00398503/step, 0.525758 hours remaining, 235.015625 MB of memory in use. ENERGY: 25040 4009.4392 20386.8382 15134.7279 232.3779 -202965.5844 2894.1942 116.8277 0.0000 52189.6568 -108001.5224 299.9347 -160191.1792 -107639.0576 298.8089 -72.8634 -52.0129 769233.6982 -9.4386 -9.5546 PRESSURE: 25080 -153.314 -76.8519 -39.4404 -91.0142 -161.233 -174.523 16.7804 -95.6425 22.6054 GPRESSURE: 25080 -139.905 -34.4203 53.4699 -30.6841 -71.3368 -178.711 77.5026 -36.231 11.2369 PRESSAVG: 25080 3.81212 43.2889 -81.1613 8.15799 22.7801 -52.5451 -27.0341 62.5645 107.428 GPRESSAVG: 25080 -0.481059 43.6042 -75.6313 16.1471 27.4786 -53.4447 -34.7125 76.7904 109.469 TIMING: 25080 CPU: 78.7569, 0.0030825/step Wall: 78.7569, 0.0030825/step, 0.406651 hours remaining, 235.015625 MB of memory in use. ENERGY: 25080 3999.7904 20636.9915 15092.4141 230.8773 -202762.9297 2874.7947 118.7293 0.0000 51854.5567 -107954.7756 298.0089 -159809.3323 -107603.1096 298.6189 -97.3138 -66.6684 767992.0558 44.6733 45.4890 PRESSURE: 25120 -218.864 195.572 -59.5124 240.537 -365.558 -242.286 -21.7846 -208.688 -51.8389 GPRESSURE: 25120 -170.537 161.895 -175.453 225.965 -364.016 -214.258 -27.7136 -237.249 -21.6307 PRESSAVG: 25120 -92.0012 -14.6536 21.9586 9.22689 107.338 -144.359 69.2215 -95.9305 6.97181 GPRESSAVG: 25120 -86.696 -22.7365 18.8798 -0.023481 102.05 -144.287 69.023 -114.387 6.08254 TIMING: 25120 CPU: 78.88, 0.00307664/step Wall: 78.88, 0.00307664/step, 0.405843 hours remaining, 235.015625 MB of memory in use. ENERGY: 25120 3961.0050 20509.2522 15151.3463 242.9765 -202524.4488 2804.0388 106.9556 0.0000 51785.2835 -107963.5909 297.6107 -159748.8744 -107608.1081 298.7368 -212.0870 -185.3945 768994.4141 7.4362 7.1456 PRESSURE: 25160 -9.19425 -65.7391 149.074 -38.5955 94.2852 -263.94 159.46 -211.142 -228.506 GPRESSURE: 25160 42.582 -33.1487 191.304 -52.7048 110.312 -256.266 92.4228 -94.7472 -210.561 PRESSAVG: 25160 27.4967 -77.1838 2.88324 -38.1939 -23.1408 -160.762 9.87146 -115.955 -32.0953 GPRESSAVG: 25160 22.1151 -70.6277 8.11667 -32.3627 -19.5322 -149.333 20.992 -103.38 -29.9499 TIMING: 25160 CPU: 79.0026, 0.00306393/step Wall: 79.0026, 0.00306393/step, 0.404132 hours remaining, 235.015625 MB of memory in use. ENERGY: 25160 3943.7026 20628.7564 15066.3492 246.9833 -202663.7802 2825.5506 103.4015 0.0000 51920.8317 -107928.2049 298.3897 -159849.0365 -107571.4142 298.0733 -47.8049 -19.2223 768083.9755 -9.2465 -9.1224 PRESSURE: 25200 -22.9691 102.97 -177.767 114.019 248.084 -134.576 -180.4 -91.7733 201.76 GPRESSURE: 25200 21.0005 113.709 -220.186 167.337 262.381 -303.942 -246.378 4.17228 210.684 PRESSAVG: 25200 -16.1654 -19.5028 -31.6848 0.905155 -15.0373 -62.7811 -22.7349 -16.9016 -46.9848 GPRESSAVG: 25200 -12.9349 -12.6431 -25.282 2.26258 -19.778 -71.8888 -34.316 -16.5785 -47.1354 TIMING: 25200 CPU: 79.1251, 0.00306273/step Wall: 79.1251, 0.00306273/step, 0.40394 hours remaining, 235.015625 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: 25200 3934.6030 20498.0079 15060.9701 241.4625 -202781.0110 2856.5449 107.5310 0.0000 52064.5223 -108017.3694 299.2155 -160081.8917 -107661.9559 298.7372 142.2916 164.6883 768564.3203 -26.0625 -26.6161 PRESSURE: 25240 -290.544 165.355 10.3745 151.215 -517.916 63.5673 23.5854 68.8085 -30.8741 GPRESSURE: 25240 -197.366 171.369 -75.5781 83.8974 -528.926 106.337 84.1925 34.1223 -21.6532 PRESSAVG: 25240 -43.7753 -17.3248 23.9471 -20.0772 136.646 -11.9445 21.6548 15.3165 45.92 GPRESSAVG: 25240 -39.2438 -29.2013 21.591 -21.9432 133.34 -15.2971 29.1748 15.7358 45.3688 TIMING: 25240 CPU: 79.2479, 0.00307152/step Wall: 79.2479, 0.00307151/step, 0.405064 hours remaining, 235.015625 MB of memory in use. ENERGY: 25240 3967.1727 20473.7471 15107.4481 218.2130 -202811.8238 2854.5554 122.1465 0.0000 51931.6044 -108136.9367 298.4516 -160068.5411 -107776.4424 298.4418 -279.7781 -249.3153 768718.7493 46.2637 46.4884 PRESSURE: 25280 275.21 170.669 -45.4441 144.908 250.73 180.31 19.1951 205.445 -281.829 GPRESSURE: 25280 203.009 127.227 -176.794 -0.270116 327.035 215.295 108.387 164.491 -194.35 PRESSAVG: 25280 -19.1174 7.04452 -123.787 -22.4665 -24.8849 38.8965 -77.9081 49.2834 12.2661 GPRESSAVG: 25280 -24.6296 11.4112 -126.619 -14.32 -19.5251 40.9527 -78.8878 50.8513 13.2203 TIMING: 25280 CPU: 79.3707, 0.00306864/step Wall: 79.3707, 0.00306864/step, 0.404651 hours remaining, 235.015625 MB of memory in use. ENERGY: 25280 3985.5537 20550.8088 15062.3779 231.6625 -202856.9830 3080.3721 115.4743 0.0000 51702.8274 -108127.9062 297.1369 -159830.7336 -107763.3145 298.4596 81.3703 111.8982 767360.0828 -10.5787 -10.3115 PRESSURE: 25320 -74.289 44.4991 -56.5664 40.1126 27.6582 -135.988 19.8222 -150.177 304.402 GPRESSURE: 25320 -46.3661 13.8549 10.599 2.81268 114.96 -71.3902 -20.1508 -0.453398 265.725 PRESSAVG: 25320 -14.4905 -22.7135 -80.5298 -35.3949 -14.3254 -82.2365 2.72828 -77.0925 -19.2223 GPRESSAVG: 25320 -13.0075 -23.7971 -79.1757 -39.1141 -15.6605 -82.414 11.036 -79.8655 -18.3095 TIMING: 25320 CPU: 79.4931, 0.00306054/step Wall: 79.4931, 0.00306054/step, 0.403549 hours remaining, 235.015625 MB of memory in use. ENERGY: 25320 3876.9985 20464.3164 15069.3063 254.0233 -202941.8631 2938.0718 110.4351 0.0000 51982.8175 -108245.8941 298.7460 -160228.7117 -107883.7834 298.6934 85.9236 111.4397 767569.0785 -16.0127 -15.6592 PRESSURE: 25360 40.6274 -152.096 6.62658 -160.233 229.218 -3.262 29.5027 -65.3852 504.649 GPRESSURE: 25360 226.931 -137.079 5.90171 -217.808 106.319 -43.1544 -1.76326 -37.8544 529.94 PRESSAVG: 25360 -26.1736 -17.0911 -58.8733 -19.9375 -25.2815 -94.6181 -9.64995 -136.715 4.60439 GPRESSAVG: 25360 -24.5675 -18.293 -61.9308 -22.819 -28.9531 -96.0624 -28.1833 -139.918 3.78554 TIMING: 25360 CPU: 79.6165, 0.00308592/step Wall: 79.6165, 0.00308592/step, 0.406862 hours remaining, 235.015625 MB of memory in use. ENERGY: 25360 3975.4189 20387.2517 15117.1868 250.9358 -202656.1568 2803.8963 125.6491 0.0000 51711.2905 -108284.5276 297.1855 -159995.8181 -107927.1141 297.6052 258.1648 287.7301 767023.2612 -15.6169 -16.5784 PRESSURE: 25400 372.689 71.5375 278.7 22.7802 -391.811 208.404 281.428 156.272 272.19 GPRESSURE: 25400 340.019 80.1591 411.38 18.4916 -294.55 257.574 261.732 57.1294 274.195 PRESSAVG: 25400 -49.5338 -31.9519 22.2778 -70.9104 61.6277 110.231 40.2962 54.1481 45.5437 GPRESSAVG: 25400 -49.7604 -27.1718 24.4795 -67.2424 59.3195 112.554 44.2968 53.1219 49.1828 TIMING: 25400 CPU: 79.7394, 0.00307154/step Wall: 79.7394, 0.00307154/step, 0.404931 hours remaining, 235.015625 MB of memory in use. ENERGY: 25400 3964.0631 20540.3515 15060.2747 229.9413 -202935.2308 2945.9078 120.0090 0.0000 51700.4521 -108374.2313 297.1232 -160074.6834 -108018.7631 297.6646 84.3557 106.5548 766253.5094 19.2125 19.5806 PRESSURE: 25440 -83.0635 78.4575 335.83 23.6026 71.7173 60.819 296.329 22.5334 -70.8678 GPRESSURE: 25440 -37.0499 189.998 326.606 18.1943 65.0123 31.997 284.668 79.4119 -31.0442 PRESSAVG: 25440 -58.931 81.1902 183.331 27.1325 -43.5343 110.064 165.335 69.0491 -4.72298 GPRESSAVG: 25440 -63.9364 86.3063 178.271 29.4366 -39.4764 114.154 171.341 75.1786 -5.62401 TIMING: 25440 CPU: 79.862, 0.00306531/step Wall: 79.862, 0.00306531/step, 0.404076 hours remaining, 235.015625 MB of memory in use. ENERGY: 25440 3939.1205 20539.7053 15020.0370 253.5069 -203048.6323 2876.7079 118.2208 0.0000 51896.6235 -108404.7104 298.2506 -160301.3339 -108044.6771 297.3746 -27.4047 -1.0273 766470.7218 -35.7294 -36.3456 PRESSURE: 25480 -233.313 -183.449 -119.123 -208.795 -311.437 17.9247 -159.776 -74.5093 -484.775 GPRESSURE: 25480 -202 -130.735 -171.572 -119.397 -248.393 5.69387 -107.616 -9.90869 -496.02 PRESSAVG: 25480 52.8039 88.7738 56.5124 44.5815 -60.9035 8.96698 20.703 -46.541 4.44736 GPRESSAVG: 25480 55.401 78.7681 62.396 42.4449 -65.0359 -6.62256 15.3169 -49.4148 6.94436 TIMING: 25480 CPU: 79.9838, 0.00304548/step Wall: 79.9838, 0.00304548/step, 0.401428 hours remaining, 235.015625 MB of memory in use. ENERGY: 25480 4062.5000 20415.2736 15046.6895 232.5454 -203050.5707 2821.6558 122.2674 0.0000 51916.8110 -108432.8279 298.3666 -160349.6390 -108077.9255 297.7774 -343.1748 -315.4707 766252.0046 -1.2174 -0.8969 PRESSURE: 25520 -115.068 147.633 319.498 146.576 -152.757 122.096 284.975 -53.2409 -211.407 GPRESSURE: 25520 -76.5497 144.785 313.266 107.829 -188.116 145.47 303.845 -110.841 -146.573 PRESSAVG: 25520 -30.1788 37.2019 100.25 25.7686 45.5321 106.184 48.0938 -42.3015 19.961 GPRESSAVG: 25520 -29.5586 46.371 98.5805 18.3616 48.2759 126.507 48.1234 -49.3118 15.1444 TIMING: 25520 CPU: 80.1062, 0.00305814/step Wall: 80.1062, 0.00305813/step, 0.403061 hours remaining, 235.015625 MB of memory in use. ENERGY: 25520 3983.5861 20308.9388 15040.1809 250.8136 -202582.2224 2939.2327 124.3482 0.0000 51661.2520 -108273.8701 296.8979 -159935.1221 -107904.3844 297.2937 -159.7443 -137.0796 767465.2942 11.7714 11.2872 PRESSURE: 25560 204.329 -85.2328 89.8305 -88.233 -54.7418 177.156 55.024 13.2972 -92.3616 GPRESSURE: 25560 157.974 -21.2453 100.727 -114.005 -36.7366 108.479 142.363 14.9376 24.8178 PRESSAVG: 25560 -69.9886 79.4942 110.236 85.5427 53.0487 69.1084 88.0419 -108.881 -19.0184 GPRESSAVG: 25560 -71.6309 73.3058 106.684 80.8631 48.4827 59.4497 91.2266 -107.956 -12.9898 TIMING: 25560 CPU: 80.2291, 0.00307485/step Wall: 80.2291, 0.00307485/step, 0.405231 hours remaining, 235.015625 MB of memory in use. ENERGY: 25560 4058.6288 20487.9674 15088.4162 257.4668 -202876.8267 3069.1162 126.1071 0.0000 51534.1207 -108255.0036 296.1673 -159789.1243 -107901.0780 297.4990 19.0751 48.6852 767747.1061 -11.9861 -12.0460 PRESSURE: 25600 121.953 6.16662 209.853 3.94215 77.767 -66.0643 180.544 -78.3247 83.1525 GPRESSURE: 25600 169.601 -13.6196 276.966 -45.6172 93.9222 -71.0683 134.38 8.86776 83.6679 PRESSAVG: 25600 -51.396 -9.56561 34.886 -15.6187 -89.8648 165.687 1.91246 69.124 13.3011 GPRESSAVG: 25600 -47.0772 -1.94693 40.7726 -12.7999 -84.9725 159.859 5.22388 80.3997 3.82202 TIMING: 25600 CPU: 80.3523, 0.00307852/step Wall: 80.3523, 0.00307852/step, 0.405681 hours remaining, 235.023438 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: 25600 3902.7889 20564.2968 15012.2519 237.1038 -203234.6046 3143.6322 122.1182 0.0000 52064.1631 -108188.2497 299.2135 -160252.4128 -107818.2918 298.2988 94.2909 115.7302 766888.4753 -42.6533 -42.7426 PRESSURE: 25640 110.456 -66.501 -112.168 -42.9116 13.1183 106.818 -112.836 121.675 394.025 GPRESSURE: 25640 112.298 -13.2133 -59.8572 -34.2605 109.889 42.5725 -84.2958 23.1829 392.822 PRESSAVG: 25640 -55.0643 -50.4499 125.907 -44.4249 24.1971 113.556 106.382 117.937 39.2104 GPRESSAVG: 25640 -62.6962 -50.0333 116.583 -47.623 23.2172 116.328 108.406 110.117 48.6708 TIMING: 25640 CPU: 80.475, 0.00306737/step Wall: 80.475, 0.00306738/step, 0.404178 hours remaining, 235.023438 MB of memory in use. ENERGY: 25640 3994.0109 20489.7895 15096.1438 248.5027 -203000.0125 3151.8263 116.5713 0.0000 51747.2242 -108155.9439 297.3920 -159903.1681 -107803.2615 298.2872 172.5333 205.0033 767351.9717 2.7811 3.0640 PRESSURE: 25680 -112.75 -185.503 -139.758 -119.703 -84.3669 -56.4834 -130.135 -43.8564 -91.4362 GPRESSURE: 25680 -96.7069 -103.628 -139.666 -122.505 13.3991 -102.376 18.3588 -252.489 -131.587 PRESSAVG: 25680 -81.0518 -52.0539 1.52713 1.12576 133.571 -18.1696 16.949 3.34779 49.4194 GPRESSAVG: 25680 -79.3279 -59.505 4.30922 5.11506 144.155 -13.5475 17.741 -4.79782 37.3191 TIMING: 25680 CPU: 80.5981, 0.0030772/step Wall: 80.5981, 0.00307719/step, 0.405437 hours remaining, 235.019531 MB of memory in use. ENERGY: 25680 3992.9754 20347.3086 15076.1919 254.1442 -202427.6829 2830.0696 114.0943 0.0000 51680.4977 -108132.4014 297.0085 -159812.8991 -107771.5357 297.6357 -96.1842 -71.6316 768185.1739 33.9794 34.0488 PRESSURE: 25720 97.3119 -2.46547 226.21 77.4717 -167.392 227.631 257.222 212.837 -37.4816 GPRESSURE: 25720 95.1419 -140.565 261.352 32.4842 -62.5331 129.125 113.594 201.468 -51.4526 PRESSAVG: 25720 73.7483 -166.236 -52.7074 -94.6775 -15.6755 -13.8252 -29.6097 -10.0699 -5.75209 GPRESSAVG: 25720 81.6755 -171.421 -50.5534 -98.3202 -25.2429 -8.63736 -40.8741 -0.298095 -4.69076 TIMING: 25720 CPU: 80.7199, 0.0030468/step Wall: 80.7199, 0.00304681/step, 0.4014 hours remaining, 235.019531 MB of memory in use. ENERGY: 25720 3919.4429 20440.0879 15011.5743 252.4210 -202423.0558 2803.1696 112.4890 0.0000 51840.1522 -108043.7191 297.9261 -159883.8713 -107687.4498 297.9572 -35.8540 -6.2813 768490.7840 17.4402 17.2473 PRESSURE: 25760 121.299 -22.7335 -112.597 46.718 137.869 -5.06549 -111.158 -51.1813 -332.798 GPRESSURE: 25760 135.893 24.1646 -71.5068 43.5551 215.413 -24.3332 -136.919 12.6466 -336.102 PRESSAVG: 25760 -92.8364 -93.1302 138.765 -12.2875 -2.38187 34.2648 150.156 -8.75844 -9.38035 GPRESSAVG: 25760 -102.368 -86.6065 141.755 -14.0752 6.30792 31.22 154.842 -9.21995 -7.49693 TIMING: 25760 CPU: 80.8426, 0.00306718/step Wall: 80.8426, 0.00306718/step, 0.404049 hours remaining, 235.078125 MB of memory in use. ENERGY: 25760 3958.5783 20439.1823 15073.5454 244.4325 -202709.9128 2955.6638 114.2826 0.0000 51872.9401 -108051.2876 298.1145 -159924.2278 -107686.6433 298.0995 -24.5434 5.0681 768845.7223 -34.8662 -34.5189 PRESSURE: 25800 -19.6435 111.646 285.467 150.782 298.575 -73.5275 239.402 -129.995 -100.919 GPRESSURE: 25800 88.6362 116.478 264.001 88.6012 221.24 -51.2999 239.681 -178.887 -76.328 PRESSAVG: 25800 -21.1547 52.1597 83.3616 103.893 20.966 86.0103 64.0138 34.9562 -28.3637 GPRESSAVG: 25800 -14.2557 50.037 83.2646 101.029 9.24256 74.3915 65.9217 42.525 -24.2056 TIMING: 25800 CPU: 80.9652, 0.00306494/step Wall: 80.9652, 0.00306494/step, 0.40372 hours remaining, 235.078125 MB of memory in use. ENERGY: 25800 3987.3958 20467.1543 15124.3873 252.7754 -202785.0633 2990.0330 107.2600 0.0000 51818.3208 -108037.7367 297.8006 -159856.0575 -107680.9477 297.7264 59.3377 77.8493 768251.0337 -9.5175 -9.7396 PRESSURE: 25840 -60.7408 -124.516 -172.803 -113.629 -243.69 37.3422 -183.769 3.09419 -94.7043 GPRESSURE: 25840 -45.4132 -100.064 -78.4193 -72.8574 -225.815 92.9147 -60.1324 69.5971 -18.2893 PRESSAVG: 25840 7.81722 -130.189 86.5056 -107.703 55.0125 9.62916 58.1127 -52.8538 29.8052 GPRESSAVG: 25840 8.8011 -128.39 91.9878 -95.7649 64.1502 17.1973 48.2024 -59.7804 21.0778 TIMING: 25840 CPU: 81.0885, 0.003081/step Wall: 81.0885, 0.003081/step, 0.405802 hours remaining, 235.097656 MB of memory in use. ENERGY: 25840 3909.0443 20523.3550 15065.3848 247.1280 -202876.8046 3109.1451 104.2684 0.0000 51768.9830 -108149.4958 297.5171 -159918.4789 -107807.1594 298.1511 -133.0450 -96.5058 767416.5909 30.8783 31.3430 PRESSURE: 25880 -90.759 15.4497 174.553 32.7043 -20.8375 87.0325 128.848 128.602 -136.34 GPRESSURE: 25880 -50.8497 -58.3162 139.573 45.3631 -21.5806 15.8193 17.2428 205.548 -119.538 PRESSAVG: 25880 -26.1319 23.7864 36.9619 38.3967 25.4803 86.1605 13.6445 98.1252 50.8664 GPRESSAVG: 25880 -27.2192 21.1095 24.2126 36.0041 20.2082 81.1983 21.704 101.709 55.5902 TIMING: 25880 CPU: 81.2115, 0.00307605/step Wall: 81.2115, 0.00307605/step, 0.405116 hours remaining, 235.105469 MB of memory in use. ENERGY: 25880 3971.8482 20552.5264 15060.6449 284.6149 -202855.9956 2967.2631 109.7928 0.0000 51771.9231 -108137.3823 297.5340 -159909.3053 -107784.2409 297.8776 -82.6456 -63.9893 767360.7289 16.7383 16.1931 PRESSURE: 25920 10.3744 -39.9282 -159.114 -35.3585 85.1263 -57.8776 -177.237 43.0315 199.259 GPRESSURE: 25920 126.693 -71.9428 -105.699 58.1899 88.5008 -102.824 -77.3592 -20.0153 152.743 PRESSAVG: 25920 -73.0243 -71.1261 16.0398 -56.0371 16.2163 -60.4048 -8.16807 0.961334 -25.1705 GPRESSAVG: 25920 -73.9351 -67.1442 18.8959 -62.1087 17.3538 -52.8891 -12.8424 0.463613 -23.788 TIMING: 25920 CPU: 81.3344, 0.00307246/step Wall: 81.3344, 0.00307246/step, 0.404609 hours remaining, 235.105469 MB of memory in use. ENERGY: 25920 3932.3211 20464.9724 15090.3600 243.0426 -203096.0365 3197.9131 110.3793 0.0000 51881.1060 -108175.9420 298.1614 -160057.0479 -107809.5635 298.1072 98.2531 122.6453 767769.0961 -27.3262 -26.7898 PRESSURE: 25960 30.1085 -28.532 128.564 -43.4399 300.231 20.5439 135.521 145.47 225.97 GPRESSURE: 25960 -1.88362 -80.904 81.1518 0.591909 314.708 36.7547 65.6599 162.08 314.75 PRESSAVG: 25960 -51.3503 14.0157 -56.9843 5.51423 22.1686 -6.47492 -67.1568 123.592 -25.5896 GPRESSAVG: 25960 -54.8703 14.5443 -60.177 7.79843 21.8959 -6.76465 -68.4475 113.917 -22.5317 TIMING: 25960 CPU: 81.4573, 0.00307229/step Wall: 81.4573, 0.00307229/step, 0.404553 hours remaining, 235.089844 MB of memory in use. ENERGY: 25960 3918.7777 20646.8818 15134.0624 253.9256 -203241.6622 3230.7871 106.2707 0.0000 51735.2767 -108215.6803 297.3233 -159950.9569 -107873.3540 298.3935 185.4364 209.1915 766484.7942 -18.2571 -18.5020 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: 26000 -0.586349 32.4362 111.66 7.0471 172.294 -73.2113 150.022 -37.543 -77.2061 GPRESSURE: 26000 20.635 87.8677 100.727 59.7561 286.427 -122.516 232.006 80.7646 -130.029 PRESSAVG: 26000 -71.9426 57.2816 -10.6481 41.4937 134.653 -154.107 18.2758 -72.9618 -46.7725 GPRESSAVG: 26000 -69.9356 52.7466 -1.69001 42.2927 143.289 -156.788 26.4247 -66.0742 -57.4295 TIMING: 26000 CPU: 81.5991, 0.00354606/step Wall: 81.5991, 0.00354606/step, 0.466898 hours remaining, 235.089844 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: 26000 3947.9479 20423.2551 15163.6423 265.9865 -203256.4784 3064.3655 110.8864 0.0000 52026.0644 -108254.3303 298.9945 -160280.3947 -107907.7640 299.2831 31.5007 59.0112 765648.8524 5.3127 5.3079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 PRESSURE: 26040 0.994167 108.277 203.014 82.2755 -82.0347 138.949 218.432 64.2262 -27.2447 GPRESSURE: 26040 -10.8236 176.745 127.105 52.2797 -52.3114 54.3176 132.203 93.307 40.2708 PRESSAVG: 26040 -148.157 -12.3107 49.8724 -38.6951 59.0413 34.4916 83.0435 -4.94848 -17.3852 GPRESSAVG: 26040 -148.25 -12.0842 38.8697 -32.8772 56.8363 34.4207 79.9866 -7.72902 -14.7004 TIMING: 26040 CPU: 81.7246, 0.00313649/step Wall: 81.7246, 0.00313649/step, 0.412936 hours remaining, 235.089844 MB of memory in use. ENERGY: 26040 3955.0694 20416.5239 15109.5787 263.5684 -203230.7156 3297.7457 121.5759 0.0000 51781.0331 -108285.6205 297.5863 -160066.6536 -107923.7022 298.4165 -36.0951 -7.6214 766291.7637 -35.5001 -35.3714 PRESSURE: 26080 -210.27 -150.334 -24.8725 -138.636 -106.799 139.763 -23.0973 54.1432 -42.1413 GPRESSURE: 26080 -170.759 -85.0307 8.50785 -179.221 -56.2886 188.041 -28.1366 -25.7879 -52.3378 PRESSAVG: 26080 97.5762 58.399 67.9492 48.0453 9.75608 94.3332 73.8034 21.7727 54.1183 GPRESSAVG: 26080 95.6167 57.9276 74.3004 46.8767 1.59991 92.2724 73.4317 21.6132 64.2735 TIMING: 26080 CPU: 81.8462, 0.00304037/step Wall: 81.8462, 0.00304037/step, 0.400247 hours remaining, 235.089844 MB of memory in use. ENERGY: 26080 3991.0259 20382.0254 15016.4806 268.0395 -202723.0972 2810.2192 117.9684 0.0000 51832.5595 -108304.7787 297.8824 -160137.3382 -107941.2725 298.2958 -119.7369 -93.1285 767229.1434 53.8169 53.8301 PRESSURE: 26120 -6.10191 -178.204 17.1232 -149.735 42.7408 31.6856 12.7383 -74.3353 107.247 GPRESSURE: 26120 73.1997 -177.559 14.4223 8.24266 40.1591 84.3894 33.7649 -68.6691 102.888 PRESSAVG: 26120 25.3523 9.10647 59.32 22.115 -19.8075 11.8775 49.525 -86.1531 -32.9988 GPRESSAVG: 26120 28.1314 15.1558 55.5451 8.26713 -18.9573 11.3704 50.1116 -86.2147 -35.8578 TIMING: 26120 CPU: 81.9694, 0.00307907/step Wall: 81.9694, 0.00307907/step, 0.405308 hours remaining, 235.089844 MB of memory in use. ENERGY: 26120 3951.8490 20356.9465 15114.4785 243.3955 -202686.1557 2797.1008 106.0935 0.0000 51782.0051 -108334.2867 297.5919 -160116.2918 -107960.0218 297.3819 47.9621 72.0823 767056.9535 -9.1513 -8.8945 PRESSURE: 26160 -145.145 84.5703 -156.494 155.763 74.9373 92.0536 -169.232 -3.50455 -16.9594 GPRESSURE: 26160 -31.323 -11.8039 -31.1012 53.9883 65.737 96.3511 -184.347 89.0865 -43.0838 PRESSAVG: 26160 23.3765 -33.6333 -62.7382 18.5601 49.6322 195.503 -65.3091 99.4414 6.95951 GPRESSAVG: 26160 21.9925 -33.6941 -61.662 38.0794 52.9451 192.72 -64.9325 111.475 4.7795 TIMING: 26160 CPU: 82.0923, 0.00307213/step Wall: 82.0923, 0.00307213/step, 0.40436 hours remaining, 235.089844 MB of memory in use. ENERGY: 26160 3884.2347 20379.6039 15053.8310 239.1258 -202663.0892 3026.8632 109.3588 0.0000 51705.3477 -108264.7241 297.1513 -159970.0718 -107904.8649 297.5676 -29.0556 -2.8899 768002.9946 26.6561 26.5723 PRESSURE: 26200 205.874 -38.0735 277.957 30.5163 -287.501 108.782 257.779 50.4365 195.208 GPRESSURE: 26200 184.602 71.9518 284.749 82.9431 -174.348 93.1593 78.4408 -103.445 194.119 PRESSAVG: 26200 42.3566 -47.0763 139.912 28.7285 8.42673 166.377 123.349 82.1276 6.22386 GPRESSAVG: 26200 46.8198 -60.5728 140.983 16.9832 11.6522 167.077 116.869 74.2615 -1.64332 TIMING: 26200 CPU: 82.2143, 0.00305151/step Wall: 82.2143, 0.00305151/step, 0.401612 hours remaining, 235.089844 MB of memory in use. ENERGY: 26200 3917.0398 20290.8395 15113.8308 244.8361 -202832.2069 3078.5608 112.8489 0.0000 51761.5264 -108312.7247 297.4742 -160074.2511 -107954.6664 297.4253 37.8604 68.1241 768935.8242 19.0024 18.9429 PRESSURE: 26240 150.396 2.06167 -44.7116 31.5456 -74.7915 -336.159 -24.8899 -377.888 113.16 GPRESSURE: 26240 137.565 -20.7255 -37.1084 47.7593 1.79458 -232.29 18.7597 -431.495 127.59 PRESSAVG: 26240 103.751 36.4711 42.6223 88.7492 -72.8902 -37.6701 48.527 -81.4541 -7.21638 GPRESSAVG: 26240 97.1154 40.6246 41.8691 99.0303 -75.7345 -29.6743 59.7675 -83.5168 1.14609 TIMING: 26240 CPU: 82.337, 0.00306775/step Wall: 82.337, 0.00306775/step, 0.403716 hours remaining, 235.093750 MB of memory in use. ENERGY: 26240 3997.2170 20424.3138 15071.3951 255.9352 -203209.0574 3226.7280 113.3603 0.0000 51898.3412 -108221.7668 298.2605 -160120.1080 -107858.2018 297.9344 62.9214 88.9830 768140.2141 7.8816 7.5090 PRESSURE: 26280 -80.2243 -109.803 130.887 -80.6467 -242.427 -192.681 127.398 -169.098 -95.7318 GPRESSURE: 26280 -31.1979 -89.9608 66.5078 -45.7607 -238.933 -167.613 64.2925 -237.844 -73.2008 PRESSAVG: 26280 -20.9105 -116.724 68.3345 -99.7413 -47.3518 -103.581 71.3963 -99.9644 37.6349 GPRESSAVG: 26280 -14.8395 -117.387 62.0134 -110.725 -48.1914 -106.454 67.4986 -106.136 32.5744 TIMING: 26280 CPU: 82.4598, 0.0030695/step Wall: 82.4598, 0.0030695/step, 0.403912 hours remaining, 235.093750 MB of memory in use. ENERGY: 26280 3979.8313 20332.7002 15077.8593 264.9149 -202750.3610 2897.5153 118.6625 0.0000 51871.9679 -108206.9097 298.1089 -160078.8776 -107837.9879 297.5014 -139.4609 -114.4440 768942.2689 -10.2091 -10.1522 PRESSURE: 26320 -116.974 31.7243 193.468 54.546 -53.3702 165.717 204.305 160.604 -272.083 GPRESSURE: 26320 -172.716 33.9945 210.75 10.8544 12.8806 170.003 150.87 153.504 -187.026 PRESSAVG: 26320 -43.9558 -94.8404 137.294 -62.937 10.8919 3.64673 134.737 8.81452 -5.93892 GPRESSAVG: 26320 -44.9215 -95.4104 141.908 -48.1884 8.23587 -0.546931 131.243 23.4223 -1.10421 TIMING: 26320 CPU: 82.5828, 0.00307512/step Wall: 82.5828, 0.00307512/step, 0.404617 hours remaining, 235.093750 MB of memory in use. ENERGY: 26320 3998.8897 20184.5518 15042.4444 245.3786 -202565.9688 2928.1153 119.2066 0.0000 51770.1406 -108277.2418 297.5237 -160047.3824 -107906.9534 297.3042 -147.4758 -115.6205 768334.5032 -13.0009 -12.5966 PRESSURE: 26360 88.4559 83.1084 205.127 84.2398 -23.7522 -122.351 252.605 -135.799 147.849 GPRESSURE: 26360 60.5021 56.3142 260.837 232.4 -15.6726 -178.399 248.083 -191.262 243.192 PRESSAVG: 26360 55.5573 30.0792 4.37342 42.4939 30.0415 17.3441 34.7056 11.7434 52.7824 GPRESSAVG: 26360 55.0448 29.8829 18.7167 35.0862 33.2354 6.47247 31.6105 7.17012 50.7524 TIMING: 26360 CPU: 82.7061, 0.00308182/step Wall: 82.7061, 0.00308182/step, 0.405464 hours remaining, 235.093750 MB of memory in use. ENERGY: 26360 3943.9437 20270.1639 15066.0616 223.7416 -202647.0465 3004.3316 113.0028 0.0000 51780.8197 -108244.9815 297.5851 -160025.8012 -107881.9697 297.5791 70.8508 96.0071 769162.7043 46.1271 46.3442 PRESSURE: 26400 -12.6756 -48.8486 -200.404 -79.0497 -449.619 -89.7303 -102.923 -158.708 -195.364 GPRESSURE: 26400 -0.668607 75.3586 -132.507 51.9553 -383.182 -10.1141 20.338 -198.01 -185.614 PRESSAVG: 26400 33.6291 -25.4941 -24.9983 -42.998 -56.1498 -59.0844 48.8119 -92.4245 43.0001 GPRESSAVG: 26400 30.3974 -18.681 -37.5983 -37.1748 -52.7682 -47.525 62.37 -104.235 44.0882 TIMING: 26400 CPU: 82.83, 0.00309745/step Wall: 82.83, 0.00309745/step, 0.407487 hours remaining, 235.093750 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: 26400 3990.1005 20342.0077 15045.3792 240.4946 -203045.5958 3095.0764 103.5033 0.0000 51949.4766 -108279.5575 298.5544 -160229.0340 -107912.8034 297.3375 -219.2196 -189.8216 768434.6635 6.8265 7.2391 PRESSURE: 26440 -76.3629 -146.138 248.627 -164.359 -11.3675 99.1414 305.379 9.66326 488.087 GPRESSURE: 26440 -21.8508 -221.7 303.141 -188.487 39.198 77.5566 117.926 86.2955 437.263 PRESSAVG: 26440 27.2431 -39.0124 107.522 -66.4206 31.3365 93.0416 189.754 8.24679 -18.0536 GPRESSAVG: 26440 33.4506 -55.104 110.112 -61.565 29.3509 97.164 181.287 21.3373 -22.5459 TIMING: 26440 CPU: 82.9533, 0.00308389/step Wall: 82.9533, 0.00308389/step, 0.405669 hours remaining, 235.093750 MB of memory in use. ENERGY: 26440 3954.3509 20437.0163 15111.4765 252.4287 -203060.1362 3183.9699 106.6537 0.0000 51717.8315 -108296.4087 297.2231 -160014.2402 -107935.3150 297.9088 133.4521 151.5366 767737.5728 13.5086 13.4185 PRESSURE: 26480 28.837 -139.12 60.4681 -151.567 200.939 112.078 58.8693 87.0073 81.3856 GPRESSURE: 26480 30.7859 9.10214 81.4366 -204.847 283.29 129.71 52.3622 112.511 92.7022 PRESSAVG: 26480 -50.8044 -40.7207 42.3951 -59.3189 99.9822 192.945 68.8747 142.504 2.43684 GPRESSAVG: 26480 -50.9601 -22.1469 36.6299 -77.3355 101.252 189.643 73.7757 135.509 2.35728 TIMING: 26480 CPU: 83.0767, 0.00308351/step Wall: 83.0767, 0.00308351/step, 0.405585 hours remaining, 235.093750 MB of memory in use. ENERGY: 26480 3872.6504 20293.1411 15123.6989 253.4651 -203258.4089 3247.8055 108.5149 0.0000 51990.6495 -108368.4835 298.7910 -160359.1330 -107999.4094 298.2695 103.7204 135.5928 767786.8287 17.2049 17.5496 PRESSURE: 26520 88.0579 -94.4464 146.544 -17.786 -121.949 188.737 91.5839 138.543 -94.2701 GPRESSURE: 26520 139.717 -108.896 209.839 -2.48771 -180.46 230.131 149.537 -89.8352 -14.0779 PRESSAVG: 26520 -56.8767 -104.221 141.51 -65.7537 50.4591 69.5058 102.936 31.1301 28.4105 GPRESSAVG: 26520 -60.9666 -107.481 150.437 -64.0962 51.7021 72.8331 92.2215 27.7571 30.3692 TIMING: 26520 CPU: 83.1995, 0.00307167/step Wall: 83.1995, 0.00307167/step, 0.403993 hours remaining, 235.093750 MB of memory in use. ENERGY: 26520 3855.4035 20344.1322 15087.9288 256.9954 -202819.5992 3026.9928 101.9979 0.0000 51850.6967 -108295.4518 297.9867 -160146.1486 -107932.1515 297.3470 -42.7203 -18.2738 768356.5122 7.3310 7.0349 PRESSURE: 26560 -680.049 -236.255 -42.7824 -170.191 21.7224 203.167 -131.493 135.695 250.793 GPRESSURE: 26560 -550.936 -296.433 20.8839 18.4484 41.7573 123.46 12.6028 162.256 193.075 PRESSAVG: 26560 22.2506 -37.7171 177.214 31.7014 24.0522 74.6373 104.998 20.5889 -71.5287 GPRESSAVG: 26560 26.8021 -35.3879 176.441 29.895 15.4624 68.7382 113.067 27.7543 -66.8441 TIMING: 26560 CPU: 83.3228, 0.0030803/step Wall: 83.3228, 0.0030803/step, 0.405094 hours remaining, 235.093750 MB of memory in use. ENERGY: 26560 3944.9850 20385.1257 15047.8956 243.4791 -202738.5695 2887.0962 117.8145 0.0000 51813.3926 -108298.7808 297.7723 -160112.1734 -107932.0201 297.5028 -135.8443 -105.3678 769201.2471 -8.4086 -8.1932 PRESSURE: 26600 102.744 -365.499 165.842 -359.492 55.775 180.155 101.17 199.365 -131.391 GPRESSURE: 26600 79.4302 -425.588 77.2746 -284.577 88.8948 115.351 137.353 147.741 -93.7656 PRESSAVG: 26600 -106.356 -108.004 92.8867 -65.5578 14.6935 88.654 11.7616 70.7377 -69.1855 GPRESSAVG: 26600 -111.39 -111.324 83.0058 -53.3694 27.9168 85.1279 13.0437 67.9232 -77.0262 TIMING: 26600 CPU: 83.4467, 0.00309799/step Wall: 83.4467, 0.00309799/step, 0.407386 hours remaining, 235.093750 MB of memory in use. ENERGY: 26600 3927.5622 20482.6307 15158.0143 240.2939 -203024.2817 3151.3767 108.3967 0.0000 51741.0594 -108214.9477 297.3566 -159956.0071 -107855.2832 297.6614 9.0427 24.8531 768426.6557 -53.6160 -53.4998 PRESSURE: 26640 -194.415 -120.504 50.9209 -158.415 -43.1121 8.41089 6.38158 96.2685 -31.4174 GPRESSURE: 26640 -120.016 -17.2186 8.24249 -192.904 22.1623 54.5191 15.1678 81.7997 -73.0565 PRESSAVG: 26640 -3.72905 -55.5142 95.468 -70.6058 121.88 31.8706 30.7709 84.2778 3.36393 GPRESSAVG: 26640 -9.82287 -54.8276 103.492 -80.9062 122.239 35.2332 32.7712 83.8942 7.17749 TIMING: 26640 CPU: 83.5706, 0.00309775/step Wall: 83.5706, 0.00309775/step, 0.407319 hours remaining, 235.093750 MB of memory in use. ENERGY: 26640 3987.8140 20396.4264 15053.7507 230.3280 -202916.5727 2984.4120 108.9288 0.0000 51850.4136 -108304.4992 297.9850 -160154.9128 -107942.0372 298.4196 -89.6481 -56.9701 766999.1480 40.5051 39.8644 PRESSURE: 26680 84.4041 -12.4358 -39.8391 -68.4749 -244.37 65.3321 -18.8396 192.54 106.31 GPRESSURE: 26680 103.26 -23.8409 -87.6263 -191.014 -167.429 151.117 -68.5978 96.7073 92.3732 PRESSAVG: 26680 19.5098 44.0793 49.1279 -4.12916 -41.2107 -27.8367 33.5284 77.6865 -62.0844 GPRESSAVG: 26680 22.8032 36.1366 50.5927 -1.45903 -47.5502 -22.0942 24.5334 82.018 -59.7328 TIMING: 26680 CPU: 83.6936, 0.00307564/step Wall: 83.6936, 0.00307564/step, 0.404378 hours remaining, 235.093750 MB of memory in use. ENERGY: 26680 4060.8545 20290.2702 15089.7259 260.3148 -202936.3448 3048.4065 121.2686 0.0000 51747.0628 -108318.4415 297.3911 -160065.5043 -107955.1235 297.5875 -17.8856 9.4013 767172.7293 -27.9284 -28.1599 PRESSURE: 26720 78.3703 90.2963 -424.483 22.6229 -215.483 50.2096 -328.834 131.433 106.554 GPRESSURE: 26720 88.8607 61.0679 -395.477 67.0084 -111.885 20.0084 -212.977 196.281 71.2468 PRESSAVG: 26720 172.911 15.5752 -31.6717 -42.3629 -147.718 44.2224 29.6728 143.42 -52.5701 GPRESSAVG: 26720 173.206 21.3252 -36.2223 -37.9043 -145.709 40.0211 36.3019 137.931 -55.6382 TIMING: 26720 CPU: 83.8161, 0.00306181/step Wall: 83.8161, 0.00306182/step, 0.402527 hours remaining, 235.093750 MB of memory in use. ENERGY: 26720 3983.4789 20355.3661 15065.3332 249.0912 -203151.5108 3204.5592 123.4248 0.0000 51861.5723 -108308.6850 298.0492 -160170.2574 -107938.0100 298.0761 -10.1863 16.0741 766913.3910 -9.1259 -9.3806 PRESSURE: 26760 308.541 -45.8537 -157.887 -49.7594 66.5192 -47.5459 -81.2131 41.9125 -191.617 GPRESSURE: 26760 358.412 -58.0094 -113.619 -11.6132 21.8136 -4.38653 -54.6706 -0.0602185 -118.061 PRESSAVG: 26760 24.1329 89.644 -54.4943 48.0912 -124.249 -65.5336 28.0553 26.8904 61.8881 GPRESSAVG: 26760 32.7945 94.4086 -55.7083 41.438 -128.582 -57.7035 15.8269 28.3051 60.5617 TIMING: 26760 CPU: 83.9387, 0.00306486/step Wall: 83.9387, 0.00306486/step, 0.402893 hours remaining, 235.093750 MB of memory in use. ENERGY: 26760 3956.2349 20318.5859 15058.4669 257.0923 -203185.3700 3091.6538 115.7581 0.0000 52030.2534 -108357.3248 299.0186 -160387.5782 -107993.6545 298.0162 61.1477 87.3882 766199.9970 -12.7426 -11.7420 PRESSURE: 26800 -352.283 -168.532 -441.75 -122.826 -51.3786 -90.5348 -345.973 -20.0061 80.2418 GPRESSURE: 26800 -269.776 -115.024 -313.387 -113.316 -19.9077 -45.4982 -339.877 -73.9706 45.8805 PRESSAVG: 26800 103.782 -96.6057 -130.907 -73.689 -151.158 -23.3614 -40.8875 50.578 -54.8467 GPRESSAVG: 26800 100.832 -88.5816 -132.145 -66.737 -145.605 -37.7041 -29.1638 55.0994 -57.6088 TIMING: 26800 CPU: 84.0626, 0.00309698/step Wall: 84.0626, 0.00309699/step, 0.407081 hours remaining, 235.093750 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: 26800 3984.4729 20347.5150 15075.9807 242.5436 -202587.5919 2692.0579 109.7767 0.0000 51914.8604 -108220.3847 298.3554 -160135.2451 -107858.2451 298.3432 -107.8065 -81.2677 767705.0982 -34.0741 -34.1271 PRESSURE: 26840 124.214 -247.585 13.7598 -146.019 241.951 61.5226 128.646 99.835 330.07 GPRESSURE: 26840 144.464 -271.901 33.7105 -223.597 228.956 39.7346 12.4372 185.762 421.676 PRESSAVG: 26840 11.8047 -61.4211 -0.953439 14.8702 4.5873 -116.817 105.679 -47.1809 75.2722 GPRESSAVG: 26840 10.3492 -78.6952 -1.5326 5.15898 1.41194 -114.451 97.8253 -50.6214 80.6367 TIMING: 26840 CPU: 84.1874, 0.00312062/step Wall: 84.1874, 0.00312062/step, 0.410154 hours remaining, 235.093750 MB of memory in use. ENERGY: 26840 3958.9638 20292.2418 15062.2475 243.8952 -203076.2785 3183.9933 113.7388 0.0000 51951.1348 -108270.0633 298.5639 -160221.1981 -107908.4826 297.7009 232.0783 265.0319 766261.8184 30.5547 30.7993 PRESSURE: 26880 -432.236 -190.636 -326.176 -100.814 15.9164 118.546 -244.049 137.247 48.7325 GPRESSURE: 26880 -309.288 -9.43878 -285.337 -103.194 -19.4364 189.338 -254.077 65.8212 30.9706 PRESSAVG: 26880 -28.6517 -294.31 -29.0623 -194.556 57.9984 -72.307 73.7862 -53.2067 70.046 GPRESSAVG: 26880 -30.2965 -283.001 -27.065 -182.849 56.9819 -63.323 73.6372 -57.7275 72.3995 TIMING: 26880 CPU: 84.3106, 0.00308031/step Wall: 84.3106, 0.00308031/step, 0.404822 hours remaining, 235.093750 MB of memory in use. ENERGY: 26880 4011.7296 20475.4457 15050.1598 255.2225 -202957.0386 3053.0626 122.2804 0.0000 51734.6152 -108254.5228 297.3195 -159989.1379 -107901.5450 298.4155 -122.5290 -99.2514 767050.9060 33.1309 33.0283 PRESSURE: 26920 -127.548 -192.46 66.8322 -156.398 156.034 95.9543 152.6 127.978 -148.878 GPRESSURE: 26920 -91.125 -197.749 89.0699 -203.33 121.063 110.629 163.506 -25.6524 -70.9205 PRESSAVG: 26920 -44.3316 -56.8489 -140.297 4.18732 124.693 -20.805 -51.645 -1.35317 54.673 GPRESSAVG: 26920 -39.0799 -65.8934 -136.924 -2.99271 128.199 -24.4901 -42.8789 -1.58944 46.6017 TIMING: 26920 CPU: 84.4343, 0.00309289/step Wall: 84.4343, 0.00309289/step, 0.406439 hours remaining, 235.093750 MB of memory in use. ENERGY: 26920 3992.4277 20431.1853 15023.7038 254.7854 -202709.1307 2747.3831 117.1491 0.0000 51943.8125 -108198.6840 298.5218 -160142.4965 -107839.3345 297.8854 -40.1309 -13.6608 766998.4518 45.0114 45.2403 PRESSURE: 26960 9.18134 -195.228 -260.446 -170.984 532.677 -115.024 -246.743 -71.6548 168.312 GPRESSURE: 26960 86.0178 -209.777 -321.295 -195.066 514.822 -166.622 -253.062 104.838 194.583 PRESSAVG: 26960 -168.422 -198.201 5.39594 -166.563 95.8122 -93.2201 60.8611 -47.4524 -77.973 GPRESSAVG: 26960 -171.805 -197.329 -1.67231 -166.207 90.9685 -90.0639 63.419 -39.9366 -68.8092 TIMING: 26960 CPU: 84.5581, 0.00309336/step Wall: 84.5581, 0.00309336/step, 0.406468 hours remaining, 235.093750 MB of memory in use. ENERGY: 26960 3900.0812 20331.6531 14995.7155 246.7157 -202924.1104 3124.0598 103.6974 0.0000 52012.5742 -108209.6136 298.9170 -160222.1878 -107842.9263 298.0210 236.7231 265.1409 766644.0474 -50.1943 -49.8819 WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES PRESSURE: 27000 493.982 -39.569 297.481 -38.3803 271.257 101.542 188.633 149.696 106.511 GPRESSURE: 27000 425.484 20.6185 355.812 -3.09125 315.316 39.6637 54.6332 252.288 215.182 PRESSAVG: 27000 -43.0609 -74.2282 11.4391 -62.9749 7.64016 46.3276 -35.3245 81.0975 -47.5438 GPRESSAVG: 27000 -47.6492 -75.598 22.5021 -68.7307 15.0252 41.4014 -51.8231 77.3095 -49.5316 TIMING: 27000 CPU: 84.7196, 0.00403818/step Wall: 84.7196, 0.00403818/step, 0.530572 hours remaining, 235.093750 MB of memory in use. ENERGY: 27000 3896.7908 20433.8778 15067.0126 233.2008 -202939.5147 3193.7498 103.6279 0.0000 52026.2485 -107985.0066 298.9956 -160011.2551 -107630.4626 298.4117 290.5831 318.6607 766185.6245 -27.6548 -27.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 PRESSURE: 27040 194.822 -103.405 82.8795 -132.928 -77.4168 -23.5836 -116.903 14.6176 282.588 GPRESSURE: 27040 282.429 37.5954 142.187 -182.809 13.7757 7.15945 -27.9439 -20.5259 191.028 PRESSAVG: 27040 15.43 -17.8006 119.969 -33.3677 -114.281 -26.0284 -35.0569 30.3037 1.76919 GPRESSAVG: 27040 21.7141 -7.60432 116.497 -33.8965 -119.487 -21.9931 -19.9491 21.8007 -0.318622 TIMING: 27040 CPU: 84.8446, 0.00312439/step Wall: 84.8446, 0.00312439/step, 0.410476 hours remaining, 235.093750 MB of memory in use. ENERGY: 27040 3960.7227 20308.4843 15087.0304 235.6826 -202907.0542 3070.4083 107.6939 0.0000 52106.8227 -108030.2093 299.4586 -160137.0321 -107673.0590 298.5812 133.3311 162.4110 765707.4362 -32.3607 -32.6972 PRESSURE: 27080 104.634 -52.4389 290.213 -31.8873 146.781 142.785 116.357 122.527 312.625 GPRESSURE: 27080 109.44 -72.912 320.619 104.956 221.196 97.0111 60.9091 87.5767 307.733 PRESSAVG: 27080 2.02135 -55.7342 227.232 -58.0602 -19.854 -8.79237 31.9907 -7.75823 -63.4153 GPRESSAVG: 27080 1.26806 -63.2024 233.987 -40.0006 -17.8898 -8.43112 29.565 1.25831 -65.5271 TIMING: 27080 CPU: 84.9681, 0.00308925/step Wall: 84.9681, 0.00308925/step, 0.405825 hours remaining, 235.097656 MB of memory in use. ENERGY: 27080 4044.3556 20474.1781 15022.2332 280.8269 -203064.5263 3240.7485 109.0226 0.0000 51961.3885 -107931.7730 298.6228 -159893.1615 -107566.5327 299.1621 188.0134 212.7897 765188.7263 -27.0826 -27.3830 PRESSURE: 27120 87.5849 -46.5043 76.5829 35.8079 -76.6421 -163.319 5.27596 -191.348 152.917 GPRESSURE: 27120 152.619 -58.9442 57.5371 -4.58205 -45.8684 -210.014 25.0852 -55.1442 134.747 PRESSAVG: 27120 72.3312 -21.8157 98.7805 27.0656 -91.1612 34.3973 -20.3241 21.1949 43.351 GPRESSAVG: 27120 71.1914 -25.4445 94.5987 17.7335 -90.767 33.8445 -29.1424 23.3133 44.417 TIMING: 27120 CPU: 85.0915, 0.00308517/step Wall: 85.0915, 0.00308518/step, 0.405255 hours remaining, 235.093750 MB of memory in use. ENERGY: 27120 3988.8353 20322.7319 15030.9744 250.6087 -202447.7846 2775.0833 114.0184 0.0000 52007.8855 -107957.6472 298.8900 -159965.5327 -107589.1533 298.6801 54.6199 80.4995 766473.4610 8.1737 8.2805 PRESSURE: 27160 94.3504 -310.705 256.235 -204.648 -179.078 6.84275 232.823 30.841 -0.0559129 GPRESSURE: 27160 122.973 -366.983 276.921 -254.925 -54.2847 -30.4731 169.624 50.3393 -55.9426 PRESSAVG: 27160 158.727 -21.1087 84.7395 70.3598 -46.9542 9.94736 36.7735 -2.7607 -23.4447 GPRESSAVG: 27160 162.431 -12.2485 80.496 61.8446 -52.2105 3.77586 44.8661 -9.33506 -22.1653 TIMING: 27160 CPU: 85.2144, 0.00307206/step Wall: 85.2144, 0.00307206/step, 0.403498 hours remaining, 235.093750 MB of memory in use. ENERGY: 27160 3896.1239 20283.6799 15050.8998 239.4606 -202720.6772 2995.0934 115.3290 0.0000 52216.9046 -107923.1860 300.0913 -160140.0906 -107555.4278 298.3445 -28.2612 4.2486 766630.3856 29.4428 29.3517 PRESSURE: 27200 43.8112 38.2836 23.3874 135.257 12.4791 -179.565 13.3793 -107.076 57.528 GPRESSURE: 27200 116.802 42.3599 55.2768 109.794 -29.2634 -155.515 -95.7471 -84.0983 103.893 PRESSAVG: 27200 74.176 -117.074 46.7599 -13.268 2.23826 -82.8401 35.0951 -30.1532 52.8803 GPRESSAVG: 27200 70.5397 -122.446 45.2639 -9.21196 1.09437 -81.7978 37.948 -22.2797 56.6142 TIMING: 27200 CPU: 85.3375, 0.0030782/step Wall: 85.3375, 0.0030782/step, 0.40427 hours remaining, 235.093750 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: 27200 3965.6758 20535.4587 15029.1822 246.6014 -202720.2877 3135.8097 115.1764 0.0000 51925.6612 -107766.7224 298.4175 -159692.3836 -107409.2649 299.0399 37.9395 63.8104 766504.8825 43.0982 42.7494 PRESSURE: 27240 1.14334 -157.572 -136.965 -89.6964 -142.97 33.4072 -132.06 100.849 84.327 GPRESSURE: 27240 13.6334 -125.063 -84.5152 -4.77079 -154.301 -27.03 -219.452 69.7349 165.614 PRESSAVG: 27240 86.5851 3.44027 137.17 88.3748 -59.6331 -33.9817 141.751 32.2616 -5.49772 GPRESSAVG: 27240 85.6213 5.47023 143.801 92.2663 -57.8867 -29.108 135.157 29.3634 -6.90512 TIMING: 27240 CPU: 85.4607, 0.00307788/step Wall: 85.4607, 0.00307788/step, 0.404194 hours remaining, 235.093750 MB of memory in use. ENERGY: 27240 3984.1350 20557.7959 14969.7941 231.4788 -202638.3060 2860.0700 126.0499 0.0000 52122.6177 -107786.3647 299.5494 -159908.9824 -107425.7261 299.3870 -19.1664 8.3154 767759.9506 7.1514 6.9431 PRESSURE: 27280 -64.6517 187.006 -7.23359 195.492 382.975 -60.3597 -19.5634 0.27397 -341.291 GPRESSURE: 27280 -24.0482 119.52 -3.08299 148.16 328.771 -115.993 40.4952 -67.0489 -258.473 PRESSAVG: 27280 11.3253 -61.0863 29.6173 -18.4137 -40.6983 -167.742 21.4761 -97.1103 -36.2029 GPRESSAVG: 27280 16.4141 -69.8185 23.5082 -21.6359 -42.1545 -173.606 20.0529 -95.9001 -39.1471 TIMING: 27280 CPU: 85.5826, 0.00304918/step Wall: 85.5826, 0.00304918/step, 0.400392 hours remaining, 235.093750 MB of memory in use. ENERGY: 27280 4017.0894 20699.7590 14949.0847 249.5528 -202476.9302 2925.8836 110.6416 0.0000 51787.1621 -107737.7572 297.6215 -159524.9193 -107387.1867 299.0817 -7.6559 15.4165 767782.6080 -21.8586 -21.6292 PRESSURE: 27320 -5.89232 141.128 -104.409 62.6739 -26.9321 -69.3939 -133.885 -32.5607 274.666 GPRESSURE: 27320 82.0306 209.198 -132.154 -8.34336 0.624298 -101.45 28.9514 57.6295 228.217 PRESSAVG: 27320 -80.2305 -57.0575 -12.3666 -88.2078 -93.0453 -115.808 -36.2365 -66.9847 -36.1658 GPRESSAVG: 27320 -80.384 -53.1207 -1.94161 -86.1734 -91.2471 -111.237 -32.3381 -65.006 -36.2729 TIMING: 27320 CPU: 85.7067, 0.00310143/step Wall: 85.7067, 0.00310143/step, 0.407218 hours remaining, 235.093750 MB of memory in use. ENERGY: 27320 3970.8801 20513.5525 15041.1188 247.5866 -202450.2835 2743.5465 109.7844 0.0000 52076.5273 -107747.2871 299.2845 -159823.8144 -107379.7561 298.5835 80.6139 103.6239 768368.2328 -69.8139 -69.3013 PRESSURE: 27360 209.509 95.156 156.383 -30.8654 192.061 -88.5912 98.259 -137.228 -8.41972 GPRESSURE: 27360 200.833 108.925 227.06 -48.5943 236.015 -121.414 33.8777 -102.485 38.9298 PRESSAVG: 27360 8.6232 17.5169 158.836 -94.4563 17.578 -17.5408 111.068 -32.2456 29.6413 GPRESSAVG: 27360 6.85065 21.4502 156.585 -95.2459 16.5395 -20.6395 96.1988 -32.9085 31.1854 TIMING: 27360 CPU: 85.8295, 0.00306935/step Wall: 85.8295, 0.00306936/step, 0.402972 hours remaining, 235.093750 MB of memory in use. ENERGY: 27360 4030.5199 20550.6594 15059.6457 230.0464 -202696.4728 3146.1756 106.2404 0.0000 51784.4434 -107788.7419 297.6059 -159573.1854 -107432.0505 299.0560 131.0499 158.5924 766641.3014 18.6142 18.1919 PRESSURE: 27400 524.068 -121.526 -0.79585 -231.663 -135.945 -185.303 -59.3056 -202.393 -454.162 GPRESSURE: 27400 530.054 -69.8007 26.5917 -318.169 -89.7198 -30.3593 -108.859 -342.027 -443.425 PRESSAVG: 27400 64.0926 132.655 127.139 7.57987 -50.8041 31.0519 68.3706 -8.65105 25.2158 GPRESSAVG: 27400 61.8385 130.84 120.737 9.12741 -45.785 41.7516 84.1625 -15.9894 20.9038 TIMING: 27400 CPU: 85.9529, 0.00308735/step Wall: 85.9529, 0.00308735/step, 0.4053 hours remaining, 235.093750 MB of memory in use. ENERGY: 27400 3924.9835 20666.8340 15000.3805 251.1025 -202461.7941 2761.5250 96.6610 0.0000 51901.5376 -107858.7699 298.2789 -159760.3076 -107486.7471 298.4562 -22.0129 -1.0301 766357.4973 12.8348 12.3191 PRESSURE: 27440 -296.44 239.804 188.306 156.638 362.899 255.775 198.348 201.415 319.283 GPRESSURE: 27440 -198.995 165.495 201.476 118.341 331.25 203.643 282.393 286.562 328.417 PRESSAVG: 27440 41.3097 15.0814 36.6274 -76.694 82.0794 60.5273 9.28837 25.673 -86.7178 GPRESSAVG: 27440 46.0528 15.2333 33.5954 -84.1814 80.6026 48.5455 6.70526 32.9882 -88.6013 TIMING: 27440 CPU: 86.0762, 0.00308088/step Wall: 86.0762, 0.00308088/step, 0.404417 hours remaining, 235.093750 MB of memory in use. ENERGY: 27440 4046.9681 20594.7934 14992.6950 240.1735 -202621.6156 2714.4183 108.0790 0.0000 52091.0664 -107833.4221 299.3681 -159924.4884 -107477.1449 298.9064 128.5805 153.5572 766302.5597 12.2238 12.6847 PRESSURE: 27480 434.791 103.243 -68.2628 22.8116 41.3171 90.703 13.6496 44.6236 346.082 GPRESSURE: 27480 417.92 169.506 -82.6431 -57.702 94.3245 158.217 25.5168 133.7 359.293 PRESSAVG: 27480 35.7742 105.701 67.8481 29.0549 -20.7349 240.162 112.96 182.772 58.6225 GPRESSAVG: 27480 31.5537 107.871 75.0276 38.9948 -17.5647 245.029 111.663 175.891 59.9407 TIMING: 27480 CPU: 86.1987, 0.00306175/step Wall: 86.1987, 0.00306175/step, 0.401872 hours remaining, 235.093750 MB of memory in use. ENERGY: 27480 3955.5260 20536.2744 15049.4588 264.0551 -203049.7406 3157.6026 105.2803 0.0000 52024.4476 -107957.0957 298.9852 -159981.5433 -107594.8749 298.6659 274.0635 290.5126 764605.5468 24.5539 24.6432 PRESSURE: 27520 -116.497 60.9943 164.409 -14.2767 -217.355 47.2983 294.781 37.9285 -270.379 GPRESSURE: 27520 -121.296 89.856 183.454 -6.89179 -150.636 -12.5475 367.572 146.286 -227.646 PRESSAVG: 27520 84.1413 23.5483 -7.54693 -65.3583 -25.5375 86.7252 107.289 60.202 -25.0752 GPRESSAVG: 27520 81.4574 19.8413 -8.84755 -64.8382 -31.1401 87.8376 106.097 52.9116 -16.0864 TIMING: 27520 CPU: 86.322, 0.00308343/step Wall: 86.322, 0.00308343/step, 0.404683 hours remaining, 235.093750 MB of memory in use. ENERGY: 27520 4026.6361 20439.3482 15041.8175 252.1586 -202909.8102 3151.6977 118.3872 0.0000 51984.4992 -107895.2658 298.7556 -159879.7649 -107533.9852 299.3019 -201.4105 -166.5259 766981.2760 11.1762 11.4103 PRESSURE: 27560 185.718 -164.795 3.0091 -175.544 156.137 95.5492 78.6895 73.4069 -239.039 GPRESSURE: 27560 169.521 -128.02 -24.1209 -297.356 222.988 45.6615 100.471 135.088 -224.674 PRESSAVG: 27560 31.5215 -36.8647 -34.1664 -81.8086 10.4759 80.4664 68.2638 62.384 44.0769 GPRESSAVG: 27560 34.6727 -21.3334 -35.3799 -91.9861 12.4438 81.6964 74.4524 69.0887 38.4732 TIMING: 27560 CPU: 86.4442, 0.00305639/step Wall: 86.4442, 0.00305638/step, 0.4011 hours remaining, 235.093750 MB of memory in use. ENERGY: 27560 4014.0217 20617.0663 15014.9127 253.0529 -202899.1270 3049.5820 113.9836 0.0000 51903.9208 -107932.5870 298.2925 -159836.5077 -107572.0969 298.9758 34.2716 55.9450 767545.3951 28.6914 28.5299 PRESSURE: 27600 -16.3582 -67.9529 -85.5157 -41.5948 189.953 -67.3052 -59.4613 11.57 525.403 GPRESSURE: 27600 69.2633 -95.0828 -39.5734 -56.7816 251.886 -73.7849 13.6952 31.2799 463.931 PRESSAVG: 27600 -42.2385 -82.1495 -41.8683 -69.7418 33.1863 -1.3198 12.1902 20.8643 -8.35999 GPRESSAVG: 27600 -37.6527 -91.7828 -45.6043 -66.8439 29.2262 -5.60836 4.81185 27.0439 -9.5903 TIMING: 27600 CPU: 86.5678, 0.00308786/step Wall: 86.5678, 0.00308785/step, 0.405195 hours remaining, 235.093750 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: 27600 3966.9433 20534.7444 15012.3226 257.2625 -202891.0853 3149.5900 106.2864 0.0000 51900.0839 -107963.8523 298.2705 -159863.9362 -107603.1944 298.6686 232.9994 261.6936 765965.3063 -5.8041 -6.0056 PRESSURE: 27640 7.46529 -245.81 -9.66939 -214.799 -156.51 4.64541 1.40652 148.145 -59.5096 GPRESSURE: 27640 -11.0275 -164.829 31.0319 -180.468 -146.554 53.2402 -83.6276 162.381 9.1925 PRESSAVG: 27640 89.3684 -147.907 -43.2336 -112.587 -106.138 -28.2924 -24.2574 100.781 59.4651 GPRESSAVG: 27640 87.6407 -144.268 -35.3088 -108.856 -105.156 -29.1343 -22.5922 96.9336 60.6873 TIMING: 27640 CPU: 86.6894, 0.00304139/step Wall: 86.6894, 0.0030414/step, 0.399065 hours remaining, 235.093750 MB of memory in use. ENERGY: 27640 3968.8683 20590.4337 15048.2776 245.2268 -202489.2463 2783.3224 111.3573 0.0000 51818.0420 -107923.7183 297.7990 -159741.7602 -107563.8964 298.8223 -69.5181 -49.4631 767190.5081 14.2318 14.3907 PRESSURE: 27680 80.9832 -34.5459 -92.154 33.6762 -216.984 200.404 -84.0091 263.212 -590.223 GPRESSURE: 27680 59.2694 0.912985 -105.546 -105.897 -206.627 209.761 -96.188 200.732 -474.142 PRESSAVG: 27680 34.6572 -89.4904 -47.9017 -41.6783 -34.7712 -54.6218 -36.4502 54.9339 -10.9783 GPRESSAVG: 27680 27.2925 -101.448 -52.2404 -46.0946 -31.4916 -58.19 -32.4213 54.3629 -7.83532 TIMING: 27680 CPU: 86.8111, 0.00304255/step Wall: 86.8111, 0.00304256/step, 0.399183 hours remaining, 235.093750 MB of memory in use. ENERGY: 27680 3929.7389 20473.2589 15038.9204 246.4528 -202832.5873 2993.4497 103.6669 0.0000 52243.0152 -107804.0844 300.2413 -160047.0996 -107442.9634 298.8627 -242.0744 -207.1667 767760.1515 -3.6975 -4.0115 PRESSURE: 27720 -2.70863 -140.424 -174.83 -65.8622 -361.458 200.82 -222.53 204.859 -153.691 GPRESSURE: 27720 20.4663 -11.0572 -195.334 125.43 -383.645 120.172 -164.21 266.605 -96.595 PRESSAVG: 27720 110.914 -58.9993 -60.2939 11.5649 -28.9308 162.46 -78.055 194.011 -68.2991 GPRESSAVG: 27720 117.468 -50.3535 -58.7596 17.2387 -28.6421 160.841 -82.9655 200.425 -74.8003 TIMING: 27720 CPU: 86.9338, 0.00306758/step Wall: 86.9338, 0.00306758/step, 0.402432 hours remaining, 235.093750 MB of memory in use. ENERGY: 27720 3934.1649 20682.0755 15051.7953 276.4418 -202926.4215 2948.8375 95.5633 0.0000 52152.2788 -107785.2644 299.7199 -159937.5432 -107422.7813 299.9715 -172.6194 -153.2578 768372.1171 4.5615 4.6753 PRESSURE: 27760 -188.104 140.308 297.347 179.509 -233.652 -73.4675 238.054 -74.7583 -221.361 GPRESSURE: 27760 -141.503 -6.78486 197.615 98.0535 -169.169 -108.559 332.788 -6.65696 -233.865 PRESSAVG: 27760 14.0435 14.4619 71.4224 80.1971 -118.271 7.79749 5.55923 10.7138 22.541 GPRESSAVG: 27760 9.17488 1.37544 69.0955 81.5445 -113.674 17.3617 8.22565 1.22745 22.187 TIMING: 27760 CPU: 87.0562, 0.00305945/step Wall: 87.0562, 0.00305944/step, 0.401331 hours remaining, 235.093750 MB of memory in use. ENERGY: 27760 4037.5980 20753.6578 15072.3664 241.5371 -202970.3567 3053.7319 102.6341 0.0000 52009.9126 -107698.9188 298.9017 -159708.8315 -107344.2598 299.7087 -214.3725 -181.5125 767563.0485 -27.2289 -27.4372 PRESSURE: 27800 -236.514 -153.812 97.1975 -185.891 -351.264 58.234 78.8006 146.496 134.689 GPRESSURE: 27800 -190.647 -25.5351 41.9421 -103.751 -306.166 25.655 45.5292 7.12439 103.348 PRESSAVG: 27800 10.0647 -6.84214 79.1152 -12.4566 -46.7986 -55.7481 48.904 -16.6156 82.5944 GPRESSAVG: 27800 12.8122 8.37543 80.8128 -19.8433 -54.6145 -54.9316 51.0842 -13.3443 85.9333 TIMING: 27800 CPU: 87.1786, 0.00305919/step Wall: 87.1786, 0.00305919/step, 0.401264 hours remaining, 235.093750 MB of memory in use. ENERGY: 27800 4019.1129 20646.8560 15145.6019 230.7287 -202683.0943 2751.6636 106.2042 0.0000 52154.1734 -107628.7535 299.7308 -159782.9269 -107264.1582 299.6122 -151.0298 -131.1550 766831.1619 15.2868 14.7103 PRESSURE: 27840 122.889 75.9193 52.5905 45.4243 20.0468 -155.345 20.2006 -69.3449 -1.85363 GPRESSURE: 27840 125.572 -39.5782 -33.8269 25.2897 36.5365 -114.38 -2.75594 6.06697 66.8145 PRESSAVG: 27840 -80.9121 -149.685 75.6896 -181.965 -27.2425 -146.655 52.827 -58.7495 59.039 GPRESSAVG: 27840 -79.4988 -157.37 74.3421 -175.792 -28.7155 -148.938 45.0126 -48.1837 58.4935 TIMING: 27840 CPU: 87.3016, 0.00307701/step Wall: 87.3016, 0.00307701/step, 0.403567 hours remaining, 235.093750 MB of memory in use. ENERGY: 27840 3957.4149 20615.7170 15113.1285 230.3251 -202591.2395 2787.9481 108.7505 0.0000 52165.9555 -107611.9998 299.7985 -159777.9553 -107239.3800 299.4851 47.0273 76.3076 766990.6414 -16.3719 -16.5736 PRESSURE: 27880 -26.4235 37.3937 -77.3176 5.42233 53.0589 209.009 -87.1798 242.865 290.737 GPRESSURE: 27880 40.0621 133.76 14.5627 49.2688 62.6976 172.996 -82.9333 288.825 310.751 PRESSAVG: 27880 4.41785 20.0079 0.431869 -12.3797 -26.2112 -27.449 -29.6948 35.1839 -2.10209 GPRESSAVG: 27880 2.93474 22.7524 1.82923 -17.2369 -27.9649 -23.3624 -30.3564 23.715 3.12997 TIMING: 27880 CPU: 87.4244, 0.00306875/step Wall: 87.4244, 0.00306875/step, 0.40245 hours remaining, 235.093750 MB of memory in use. ENERGY: 27880 4047.5779 20489.2744 15074.4722 258.7046 -203055.2757 3190.1177 110.7897 0.0000 52261.8709 -107622.4684 300.3497 -159884.3392 -107265.6329 300.1627 105.7908 137.8369 767090.6904 -7.9651 -7.3001 PRESSURE: 27920 23.5966 24.8817 -44.4515 40.3399 -199.911 -22.24 14.7218 26.3237 -197.817 GPRESSURE: 27920 40.2108 -49.6261 -141.149 16.0705 -155.789 -97.8613 42.0253 -31.7826 -183.239 PRESSAVG: 27920 20.4057 120.599 25.087 110.645 -148.517 -130.413 48.0449 -96.9636 10.891 GPRESSAVG: 27920 16.3515 118.971 20.8495 115.552 -143.652 -133.886 60.6299 -94.1415 7.49323 TIMING: 27920 CPU: 87.5474, 0.00307513/step Wall: 87.5474, 0.00307513/step, 0.403253 hours remaining, 235.093750 MB of memory in use. ENERGY: 27920 3964.4591 20586.0947 15032.9204 255.2486 -202687.0247 3009.6125 109.3584 0.0000 52103.4434 -107625.8874 299.4392 -159729.3309 -107266.7343 300.1987 -124.7107 -99.6057 767668.9295 -39.0735 -39.9357 PRESSURE: 27960 -55.6285 -152.925 -3.74554 -108.216 -175.417 111.345 127.683 94.3846 -73.1953 GPRESSURE: 27960 -33.1646 -162.744 -71.4206 -108.153 -183.675 129.987 163.206 141.188 -3.83665 PRESSAVG: 27960 -45.5036 -41.0978 -129.078 -7.57664 -28.941 -6.94204 -29.3868 12.6175 63.7953 GPRESSAVG: 27960 -41.1869 -38.9672 -127.769 -14.6016 -32.4001 -4.85834 -34.9301 18.9505 63.4667 TIMING: 27960 CPU: 87.6709, 0.00308625/step Wall: 87.6709, 0.00308625/step, 0.404676 hours remaining, 235.093750 MB of memory in use. ENERGY: 27960 4051.8512 20663.0058 15024.1064 237.6846 -202733.9958 3057.9130 109.8887 0.0000 51949.8979 -107639.6483 298.5568 -159589.5462 -107275.9230 299.5695 -101.4137 -73.5589 767023.7858 -3.5498 -3.3735 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28000 -172.661 -125.231 -136.853 -78.5872 -27.8014 -9.89313 54.2771 -2.06612 15.6042 GPRESSURE: 28000 -170.056 -214.085 -110.143 -30.3115 35.7815 26.1026 167.397 -40.945 16.7354 PRESSAVG: 28000 55.5276 -82.8534 -65.7424 -34.488 43.3325 -60.2861 96.4089 -61.44 57.3578 GPRESSAVG: 28000 57.0055 -90.8754 -63.6368 -29.2091 47.3725 -59.343 94.2766 -72.3742 51.7427 TIMING: 28000 CPU: 87.8406, 0.00424344/step Wall: 87.8406, 0.00424344/step, 0.556363 hours remaining, 235.093750 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: 28000 4018.9992 20703.4153 15083.6684 245.1636 -202790.9250 2884.6725 123.6167 0.0000 52172.9329 -107558.4565 299.8386 -159731.3894 -107199.2489 299.7682 -61.6193 -39.1799 767471.2554 52.0726 52.0402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 PRESSURE: 28040 325.595 -170.946 12.1215 -143.555 -149.419 65.4243 126.247 42.4753 -290.161 GPRESSURE: 28040 331.113 -37.3588 -67.5967 -116.802 -126.967 59.9494 193.469 62.3449 -218.379 PRESSAVG: 28040 24.8857 -39.5371 -181.76 -6.03895 -116.081 9.18954 -18.6075 -6.0904 8.54354 GPRESSAVG: 28040 23.1415 -22.7277 -182.884 -0.503926 -118.232 8.73612 -21.1116 4.83524 14.1278 TIMING: 28040 CPU: 87.9658, 0.00312966/step Wall: 87.9658, 0.00312966/step, 0.410299 hours remaining, 235.093750 MB of memory in use. ENERGY: 28040 3984.2483 20504.9211 15064.8298 234.8451 -202764.5784 2993.2745 117.7879 0.0000 52174.2884 -107690.3833 299.8464 -159864.6718 -107325.9922 299.4838 -37.9952 -4.7441 767799.0358 -27.5507 -26.9876 PRESSURE: 28080 -79.1071 42.3342 198.054 55.1508 -206.841 95.338 199.915 11.4615 310.186 GPRESSURE: 28080 33.369 -58.4585 172.541 18.6573 -172.591 162.385 100.493 46.7399 232.156 PRESSAVG: 28080 35.8031 22.3709 -31.0279 39.3246 -63.0496 139.862 31.1536 94.8146 -31.7595 GPRESSAVG: 28080 37.8808 4.17387 -35.2654 30.4336 -63.4512 135.66 28.9705 93.0103 -35.0939 TIMING: 28080 CPU: 88.089, 0.00308069/step Wall: 88.089, 0.00308069/step, 0.403844 hours remaining, 235.093750 MB of memory in use. ENERGY: 28080 3935.9395 20509.7427 15040.4015 249.2439 -202839.2672 3017.4531 104.8012 0.0000 52292.7253 -107688.9600 300.5270 -159981.6853 -107322.5131 299.4153 8.0793 30.9781 767793.9194 -19.6687 -20.2214 PRESSURE: 28120 -280.646 106.019 -67.8293 123.84 -82.5121 352.001 -95.7865 203.083 -134.944 GPRESSURE: 28120 -206.239 64.5542 -69.0902 189.17 -61.3249 377.771 -50.582 257.488 -157.98 PRESSAVG: 28120 9.6388 73.517 -28.4392 90.0621 -4.23357 221.868 -38.9852 112.816 41.7254 GPRESSAVG: 28120 3.90519 89.8665 -20.7401 99.0235 3.40231 225.379 -29.2229 108.715 39.6962 TIMING: 28120 CPU: 88.2124, 0.00308594/step Wall: 88.2124, 0.00308595/step, 0.404499 hours remaining, 235.093750 MB of memory in use. ENERGY: 28120 4023.8803 20476.6407 15017.3273 260.9064 -202624.3993 2808.5748 103.2941 0.0000 52173.0541 -107760.7215 299.8393 -159933.7757 -107385.7824 299.8142 -166.0341 -141.8478 767915.6216 15.7102 15.6679 PRESSURE: 28160 237.088 -39.645 330.454 -21.0526 -125.872 -28.9969 266.986 -241.687 -432.174 GPRESSURE: 28160 250.618 -132.338 364.576 -72.0542 -41.4865 27.6206 227.424 -218.785 -458.513 PRESSAVG: 28160 69.6061 31.964 121.187 51.4425 -35.9816 226.668 76.6506 39.4273 -77.792 GPRESSAVG: 28160 71.0248 13.2166 115.117 42.1802 -40.4585 233.756 72.0435 38.1781 -74.7851 TIMING: 28160 CPU: 88.3346, 0.00305456/step Wall: 88.3346, 0.00305456/step, 0.40035 hours remaining, 235.093750 MB of memory in use. ENERGY: 28160 3893.0386 20542.0751 15111.7774 262.4457 -202542.8158 2872.8421 120.2573 0.0000 52054.5759 -107685.8036 299.1584 -159740.3795 -107318.0089 299.1450 -106.9859 -83.1269 766914.6513 -14.7225 -14.7396 PRESSURE: 28200 161.326 -46.853 -168.638 1.45321 191.512 35.1626 -228.957 -148.771 -154.853 GPRESSURE: 28200 176.311 215.755 -175.417 24.1123 311.46 57.8474 -229.884 -50.7025 -210.565 PRESSAVG: 28200 54.2801 -14.1058 142.747 19.4492 45.0742 93.1737 73.2086 -125.882 -80.6308 GPRESSAVG: 28200 56.8664 1.6373 142.124 27.9705 41.3316 83.1177 77.3524 -118.128 -78.8146 TIMING: 28200 CPU: 88.4573, 0.00306588/step Wall: 88.4573, 0.00306588/step, 0.401801 hours remaining, 235.093750 MB of memory in use. ENERGY: 28200 3963.2308 20587.5353 15089.3451 267.6970 -203022.4710 2949.0948 117.7843 0.0000 52428.3010 -107619.4827 301.3062 -160047.7837 -107261.3395 300.0941 65.9951 92.4020 764240.6225 6.2412 6.4611 PRESSURE: 28240 44.2656 -132.266 395.316 -61.5515 -133.026 179.7 292.577 123.505 37.7622 GPRESSURE: 28240 60.7814 -156.355 334.165 -203.054 -117.254 227.921 293.71 33.8694 90.6937 PRESSAVG: 28240 -15.8625 -101.115 232.458 -40.9617 -24.461 119.227 150.081 10.8937 39.8227 GPRESSAVG: 28240 -16.1494 -102.017 227.171 -50.8436 -26.7244 133.186 149.919 -2.73292 39.9539 TIMING: 28240 CPU: 88.5802, 0.00307256/step Wall: 88.5802, 0.00307256/step, 0.402642 hours remaining, 235.093750 MB of memory in use. ENERGY: 28240 4081.2352 20518.9033 15078.8587 278.8645 -202935.9696 2994.3946 116.2328 0.0000 52248.2679 -107619.2125 300.2715 -159867.4804 -107262.3553 300.6245 -16.9995 11.4071 764531.4445 -0.1669 -0.9733 PRESSURE: 28280 -192.946 -68.6177 -269.858 -16.9146 -210.904 -7.04398 -334.125 -42.509 -210.476 GPRESSURE: 28280 -238.151 75.4405 -239.218 27.1684 -75.2079 -67.0766 -212.432 73.6427 -224.557 PRESSAVG: 28280 -26.5638 -150.115 -46.4836 -83.8801 -146.534 61.567 -132.992 2.65884 -17.025 GPRESSAVG: 28280 -31.2329 -148.298 -39.8638 -79.4575 -143.019 48.0381 -140.096 13.4298 -14.009 TIMING: 28280 CPU: 88.7025, 0.00305903/step Wall: 88.7025, 0.00305903/step, 0.400835 hours remaining, 235.093750 MB of memory in use. ENERGY: 28280 4077.9834 20516.0701 15070.5649 228.9869 -202682.2754 2834.9491 110.3379 0.0000 52280.9600 -107562.4230 300.4594 -159843.3830 -107208.0868 300.4796 -204.7753 -179.3053 765897.8061 -63.3744 -62.7538 LDB: ============= START OF LOAD BALANCING ============== 101.898 LDB: ============== END OF LOAD BALANCING =============== 101.898 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101.899 PRESSURE: 28320 -238.272 -195.857 218.551 -159.006 119.835 245.669 172.533 251.567 -167.727 GPRESSURE: 28320 -108.163 -188.953 169.271 -119.112 100.369 290.411 133.147 148.213 -194.431 PRESSAVG: 28320 0.464961 -25.4098 51.6578 25.9201 89.8189 44.6041 -2.78486 39.2437 16.1619 GPRESSAVG: 28320 7.42284 -28.8384 56.5903 28.1994 87.5981 47.5636 -2.94651 40.2413 11.1067 TIMING: 28320 CPU: 88.8278, 0.00313064/step Wall: 88.8278, 0.00313064/step, 0.410184 hours remaining, 233.921875 MB of memory in use. ENERGY: 28320 3967.2819 20543.5358 15082.2995 250.2361 -202601.0253 2939.7255 107.3218 0.0000 52204.7222 -107505.9025 300.0213 -159710.6247 -107140.7283 300.4845 -95.3877 -67.4082 765073.0721 35.4819 35.3759 PRESSURE: 28360 27.9025 29.3014 -43.7267 45.7733 -145.512 -147.022 -59.9053 -104.587 -169.693 GPRESSURE: 28360 -46.4256 42.7504 -30.2075 -134.175 41.5007 -19.3488 -108.446 -183.596 -209.555 PRESSAVG: 28360 -42.9847 -50.2215 34.4246 -25.7007 34.2971 -50.9721 2.7373 -24.6043 -70.538 GPRESSAVG: 28360 -47.92 -48.6085 28.145 -30.8173 38.397 -49.1264 2.55065 -35.2792 -69.5431 TIMING: 28360 CPU: 88.9515, 0.00309262/step Wall: 88.9515, 0.00309262/step, 0.405167 hours remaining, 234.125000 MB of memory in use. ENERGY: 28360 4036.6445 20597.1042 15155.9179 270.9455 -202412.8891 2552.2352 111.3587 0.0000 52172.5161 -107516.1670 299.8362 -159688.6831 -107158.7153 300.5894 -95.7677 -71.4934 764773.1022 -26.4085 -26.3554 LDB: ============= START OF LOAD BALANCING ============== 102.208 LDB: Largest compute 6998 load 0.029612 is 15.2% of average load 0.194357 LDB: Average compute 0.004392 is 2.3% of average load 0.194357 LDB: TIME 102.211 LOAD: AVG 0.194357 MAX 0.212027 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.125 MB LDB: TIME 102.212 LOAD: AVG 0.194357 MAX 0.212027 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.125 MB LDB: TIME 102.212 LOAD: AVG 0.194357 MAX 0.212027 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.125 MB LDB: ============== END OF LOAD BALANCING =============== 102.214 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102.219 PRESSURE: 28400 78.1239 85.167 -28.0255 59.7352 455.559 -17.6034 -70.1082 59.2916 -406.81 GPRESSURE: 28400 78.4255 179.004 29.2893 -67.4391 407.295 29.7167 0.661463 28.9822 -280.66 PRESSAVG: 28400 -193.122 15.7758 64.1698 11.465 118.5 -43.7379 40.9788 10.7682 -30.7204 GPRESSAVG: 28400 -188.509 15.2936 68.5632 9.1543 119.491 -44.4056 52.2776 15.6048 -36.561 TIMING: 28400 CPU: 89.0859, 0.00336065/step Wall: 89.0859, 0.00336066/step, 0.440246 hours remaining, 233.781250 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: 28400 3928.2436 20703.9478 15007.4613 256.8273 -202708.8971 2941.3735 111.2229 0.0000 52156.4024 -107603.4182 299.7436 -159759.8205 -107237.9333 300.2891 42.2908 68.3535 764409.2539 -35.1143 -35.1931 PRESSURE: 28440 -220.367 -62.1304 -88.275 -102.582 225.559 -58.3916 -115.672 26.2098 97.3453 GPRESSURE: 28440 -243.275 -17.6145 -89.8462 -208.835 254.527 -1.2982 -111.902 -31.8285 158.039 PRESSAVG: 28440 -115.132 2.8885 116.142 -26.6811 195.185 -107.712 76.6358 -25.5405 -28.9801 GPRESSAVG: 28440 -112.239 1.71681 111.663 -24.542 192.151 -106.37 62.991 -20.9801 -29.5006 TIMING: 28440 CPU: 89.2088, 0.00307237/step Wall: 89.2088, 0.00307237/step, 0.402446 hours remaining, 234.039062 MB of memory in use. ENERGY: 28440 3983.8198 20513.9250 15038.6901 270.4874 -202546.3228 2767.0082 110.5903 0.0000 52245.6675 -107616.1345 300.2566 -159861.8020 -107245.4402 299.6400 34.1791 56.4301 765663.2875 17.0243 16.8037 PRESSURE: 28480 -156.942 19.9593 66.9873 -33.0135 74.1286 -83.6939 25.7246 13.5463 -489.087 GPRESSURE: 28480 -160.501 106.379 -19.7876 -76.8534 58.9357 -94.95 -12.33 -22.7596 -403.842 PRESSAVG: 28480 -106.231 57.6078 -15.7345 1.58191 155.895 -156.505 -50.4696 -62.183 12.5453 GPRESSAVG: 28480 -110.35 65.3205 -14.0251 5.26995 156.194 -160.368 -50.4192 -66.5782 16.4086 TIMING: 28480 CPU: 89.3317, 0.00307187/step Wall: 89.3317, 0.00307187/step, 0.402346 hours remaining, 234.039062 MB of memory in use. ENERGY: 28480 4071.9806 20542.5147 15134.6998 233.6420 -202809.5211 3045.8641 123.9290 0.0000 51960.2015 -107696.6893 298.6160 -159656.8908 -107323.8679 299.2680 -190.6337 -168.4691 765281.6773 20.7366 20.7508 PRESSURE: 28520 119.504 -136.169 -140.573 -181.083 -328.756 -62.8229 -129.322 16.0662 -536.49 GPRESSURE: 28520 67.3752 -142.34 -149.963 -164.265 -268.434 9.63186 -106.212 -20.2571 -495.287 PRESSAVG: 28520 50.4549 68.0046 35.1416 23.3403 122.903 -66.5137 24.0332 25.4272 -47.1855 GPRESSAVG: 28520 48.9884 63.9968 32.5274 18.9949 118.346 -63.7972 25.4621 26.1467 -41.0862 TIMING: 28520 CPU: 89.4542, 0.00306479/step Wall: 89.4542, 0.00306479/step, 0.401385 hours remaining, 234.039062 MB of memory in use. ENERGY: 28520 4079.7253 20575.7355 15116.1904 248.7469 -202755.7417 2916.4349 130.6845 0.0000 52038.1284 -107650.0958 299.0638 -159688.2241 -107293.6936 299.4582 -248.5806 -232.1151 765372.0964 42.0574 42.0827 PRESSURE: 28560 4.11244 -199.982 55.4223 -194.894 61.382 -206.144 113.31 -200.267 36.5079 GPRESSURE: 28560 99.4348 -97.8357 90.2234 -214.717 32.8249 -149.202 31.095 -201.988 71.6426 PRESSAVG: 28560 2.0879 -8.57405 -28.0249 -32.6198 -57.3433 -157.908 17.7604 -125.644 59.1867 GPRESSAVG: 28560 0.367053 -10.1565 -20.289 -35.1107 -48.7996 -160.244 22.5738 -119.264 51.7345 TIMING: 28560 CPU: 89.5768, 0.00306357/step Wall: 89.5768, 0.00306357/step, 0.401192 hours remaining, 234.039062 MB of memory in use. ENERGY: 28560 3968.3802 20567.5224 15070.0234 263.6311 -202755.8795 2978.7004 113.4472 0.0000 52124.5837 -107669.5911 299.5607 -159794.1748 -107298.1803 299.8060 34.0008 67.9674 764541.0971 1.3104 1.1006 PRESSURE: 28600 361.616 70.4967 186.551 119.242 -260.945 62.2569 260.879 -62.0159 218.534 GPRESSURE: 28600 239.553 77.0515 239.553 97.2771 -172.825 159.268 253.021 -104.697 306.072 PRESSAVG: 28600 17.874 -33.8594 43.6841 -2.95662 22.9267 48.9296 111.441 -2.67431 -27.7336 GPRESSAVG: 28600 17.1922 -38.2315 38.0362 -7.30402 14.6009 53.1808 110.001 -15.7128 -21.1309 TIMING: 28600 CPU: 89.6992, 0.00306009/step Wall: 89.6992, 0.00306009/step, 0.400701 hours remaining, 234.039062 MB of memory in use. ENERGY: 28600 3984.5969 20750.9504 14980.2006 247.1319 -202677.6175 2757.0158 105.8071 0.0000 52127.3393 -107724.5756 299.5765 -159851.9150 -107362.9684 299.7848 106.4017 124.2666 764767.7466 4.3557 3.5541 PRESSURE: 28640 -136.796 -39.727 -14.3718 -45.5104 57.8153 182.451 33.0369 2.91651 -250.542 GPRESSURE: 28640 -156.846 -52.9084 -14.4025 -46.6792 112.061 206.598 -21.8974 -42.8463 -203.534 PRESSAVG: 28640 70.2906 -85.6607 27.4075 -58.8843 -29.5453 227.11 92.4475 58.2201 -77.6758 GPRESSAVG: 28640 66.3559 -80.0074 30.6787 -42.8244 -24.5065 218.078 85.5507 66.5834 -79.3744 TIMING: 28640 CPU: 89.8221, 0.00307291/step Wall: 89.8221, 0.00307291/step, 0.402347 hours remaining, 234.039062 MB of memory in use. ENERGY: 28640 3929.9804 20653.3698 15051.1933 265.6123 -202894.2199 2849.7386 105.4369 0.0000 52389.3424 -107649.5461 301.0823 -160038.8885 -107282.9914 300.1324 -109.8410 -82.7733 764389.3285 -12.3102 -12.5084 PRESSURE: 28680 -153.87 -82.7102 -36.0568 -147.525 79.341 57.0751 7.88799 -90.6855 -203.323 GPRESSURE: 28680 -167.267 -13.9151 -93.1767 -162.893 92.6328 86.0034 50.6502 -89.602 -141.359 PRESSAVG: 28680 -46.6554 54.7432 3.0186 15.3465 156.899 19.0632 52.4459 -157.739 -28.7526 GPRESSAVG: 28680 -43.8827 49.4846 -2.33498 8.76589 151.598 20.5413 57.4985 -154.149 -28.0837 TIMING: 28680 CPU: 89.9441, 0.00305007/step Wall: 89.9441, 0.00305007/step, 0.399322 hours remaining, 234.039062 MB of memory in use. ENERGY: 28680 4081.9026 20580.0533 15084.4135 240.7653 -202750.6173 2930.9695 114.0041 0.0000 52078.4771 -107640.0319 299.2957 -159718.5090 -107268.9971 299.9530 -92.6176 -71.9979 765501.0340 27.1636 26.5437 PRESSURE: 28720 -213.646 37.4181 258.71 -42.8066 -52.921 -213.454 220.175 -228.886 122.346 GPRESSURE: 28720 -204.124 47.4226 233.458 -28.8784 9.63522 -174.308 199.012 -164.352 118.792 PRESSAVG: 28720 -67.7635 68.3595 50.8634 -8.31356 -14.8997 94.5601 51.5799 6.16592 48.7456 GPRESSAVG: 28720 -69.07 76.5068 49.8103 -15.0607 -11.3028 101.948 62.3577 9.18706 46.2484 TIMING: 28720 CPU: 90.0674, 0.00308219/step Wall: 90.0674, 0.00308219/step, 0.403493 hours remaining, 234.039062 MB of memory in use. ENERGY: 28720 4053.2217 20811.4687 15035.9418 255.1135 -202589.4361 2763.1953 116.6238 0.0000 51951.1940 -107602.6771 298.5642 -159553.8712 -107229.5884 299.8133 -48.0734 -25.2323 765799.2260 -11.3059 -11.3748 PRESSURE: 28760 146.114 153.048 -11.1469 154.851 69.1577 123.903 -76.0262 218.515 76.235 GPRESSURE: 28760 105.482 130.588 68.6761 182.48 189.421 1.19453 -81.9105 269.058 65.1671 PRESSAVG: 28760 0.782867 20.9177 133.457 -20.251 64.4983 -71.4384 80.0569 -12.5641 19.5192 GPRESSAVG: 28760 2.78973 19.1576 132.951 -15.2194 60.2601 -79.1838 74.2247 -15.0314 22.9342 TIMING: 28760 CPU: 90.1904, 0.00307636/step Wall: 90.1904, 0.00307636/step, 0.402695 hours remaining, 234.039062 MB of memory in use. ENERGY: 28760 4043.1680 20789.1468 15084.0230 243.3458 -203108.5145 3118.5985 112.8477 0.0000 52165.5301 -107551.8546 299.7960 -159717.3847 -107187.8387 300.7093 97.1690 120.0234 764183.6859 28.2668 28.6613 PRESSURE: 28800 -118.623 13.8754 10.8092 103.758 276.772 -310.547 -28.8987 -189.369 232.336 GPRESSURE: 28800 -2.63207 -19.015 52.6139 133.967 257.068 -347.322 -42.301 -130.487 209.524 PRESSAVG: 28800 -71.5103 -20.5266 13.3095 23.4012 100.83 -79.664 -45.8862 44.5883 27.9645 GPRESSAVG: 28800 -68.9944 -33.2061 10.6013 27.6283 104.564 -81.7572 -45.5742 38.9069 20.8105 TIMING: 28800 CPU: 90.3127, 0.00305683/step Wall: 90.3127, 0.00305683/step, 0.400105 hours remaining, 234.039062 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: 28800 3995.2417 20667.9347 15084.5840 256.1089 -202644.1248 3021.0577 107.8869 0.0000 52010.4107 -107500.9002 298.9045 -159511.3109 -107140.5909 300.5128 130.1620 154.6535 764844.0198 19.0949 18.7934 PRESSURE: 28840 -23.2721 4.18591 98.9839 76.8346 -152.585 -67.2522 28.1946 97.9786 -145.516 GPRESSURE: 28840 3.16719 -1.1489 162.178 104.655 -208.01 -75.1652 56.7178 39.1381 -37.8828 PRESSAVG: 28840 -6.45212 -130.161 73.3306 -39.9003 -84.6902 -89.7246 19.1471 45.7229 27.0168 GPRESSAVG: 28840 -13.5098 -118.748 81.8897 -43.7451 -81.8973 -82.8677 18.4986 51.6903 31.7014 TIMING: 28840 CPU: 90.4345, 0.00304504/step Wall: 90.4345, 0.00304504/step, 0.398528 hours remaining, 234.039062 MB of memory in use. ENERGY: 28840 4078.1661 20667.9249 15049.2201 237.9196 -202749.2376 2908.0933 102.4756 0.0000 52151.4313 -107554.0066 299.7150 -159705.4379 -107190.0125 300.3601 -107.1242 -80.9085 765328.8159 -21.3752 -21.2352 PRESSURE: 28880 14.142 235.995 234.677 226.905 -10.9538 -86.5566 121.451 28.0968 205.391 GPRESSURE: 28880 78.4015 238.452 152.92 145.147 -59.2775 -83.8543 49.9233 36.2315 238.446 PRESSAVG: 28880 65.4936 18.948 104.35 51.1735 -40.0005 -165 12.1114 -24.0719 -38.6592 GPRESSAVG: 28880 72.8526 8.26081 99.6826 51.4247 -47.3175 -162.805 10.4193 -32.958 -39.3403 TIMING: 28880 CPU: 90.5562, 0.00304294/step Wall: 90.5562, 0.00304294/step, 0.398219 hours remaining, 234.039062 MB of memory in use. ENERGY: 28880 3971.8073 20577.7953 14943.0910 242.1607 -202884.7638 3227.2272 99.1302 0.0000 52162.7105 -107660.8417 299.7798 -159823.5521 -107295.3486 300.3325 69.5264 85.8567 765479.8511 -4.3887 -4.6017 PRESSURE: 28920 128.797 41.63 -55.3256 -28.0281 -88.182 -380.649 -219.942 -277.701 -433.722 GPRESSURE: 28920 135.829 131.502 33.3996 -16.1798 -21.1498 -377.318 -110.335 -148.911 -431.911 PRESSAVG: 28920 21.368 60.3947 39.2582 22.0761 -40.2277 -163.965 -102.747 -62.8085 83.1523 GPRESSAVG: 28920 18.0117 71.7094 41.7377 22.3689 -33.0426 -163.913 -91.3029 -58.3259 81.5681 TIMING: 28920 CPU: 90.6791, 0.00307097/step Wall: 90.6791, 0.00307097/step, 0.401854 hours remaining, 234.039062 MB of memory in use. ENERGY: 28920 3950.0295 20800.9057 14972.9930 254.4157 -203054.2640 3095.7097 118.3932 0.0000 52176.4156 -107685.4016 299.8586 -159861.8172 -107319.1532 300.1989 -131.0355 -105.7439 766730.1946 21.4308 22.1791 PRESSURE: 28960 23.6345 245.154 12.9535 138.279 43.101 -43.6908 -95.663 -1.26115 211.958 GPRESSURE: 28960 162.689 264.109 -91.8909 224.9 29.3836 -88.7652 -90.0837 1.51871 165.584 PRESSAVG: 28960 132.476 135.242 186.269 42.5225 -85.9789 -70.5322 44.9525 -2.58747 -23.9496 GPRESSAVG: 28960 129.277 133.701 181.642 30.6542 -79.9496 -76.8816 43.855 -3.26874 -27.6533 TIMING: 28960 CPU: 90.8014, 0.00305728/step Wall: 90.8014, 0.00305728/step, 0.400028 hours remaining, 234.039062 MB of memory in use. ENERGY: 28960 4015.4645 20663.2425 14997.2334 252.6795 -203008.8844 2949.6635 111.2374 0.0000 52303.7061 -107715.6575 300.5901 -160019.3637 -107351.7017 299.9628 92.8979 119.2186 766336.8105 7.5160 7.2247 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES PRESSURE: 29000 150.699 116.188 296.054 60.0318 -136.889 51.5819 211.396 47.8567 580.912 GPRESSURE: 29000 156.892 57.805 315.467 173.233 -103.22 128.766 112.18 51.4315 631.774 PRESSAVG: 29000 -8.57207 75.6124 61.5469 -12.4359 78.5827 92.6144 -33.2349 120.287 -12.2622 GPRESSAVG: 29000 -6.99558 75.3353 63.146 -1.5254 74.3924 101.223 -37.6681 111.365 -9.26257 TIMING: 29000 CPU: 90.952, 0.00376619/step Wall: 90.952, 0.00376619/step, 0.492743 hours remaining, 234.039062 MB of memory in use. ENERGY: 29000 3947.3717 20567.9355 15030.8820 251.1498 -202777.7905 2986.8610 103.9157 0.0000 52078.4578 -107811.2170 299.2956 -159889.6748 -107440.0928 299.9632 198.2406 228.4822 767112.7801 19.2495 19.3781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29040 270.16 -194.296 76.6926 -208.327 113.932 -181.539 50.6897 -252.553 276.212 GPRESSURE: 29040 243.241 -179.278 61.4095 -144.807 214.836 -137.965 26.8416 -311.355 276.089 PRESSAVG: 29040 65.4799 73.7676 120.223 39.2081 -24.4381 -23.9238 61.8837 -62.0619 -30.2479 GPRESSAVG: 29040 66.9103 69.941 133.289 34.2373 -22.9925 -30.9653 46.743 -45.8439 -31.3965 TIMING: 29040 CPU: 91.0819, 0.00324776/step Wall: 91.0819, 0.00324776/step, 0.424879 hours remaining, 234.039062 MB of memory in use. ENERGY: 29040 3998.9593 20768.3142 15058.2069 259.0990 -202742.4429 2825.3685 108.0842 0.0000 51992.7187 -107731.6920 298.8029 -159724.4107 -107373.0476 299.3786 220.1010 244.7219 766216.9794 3.5980 4.1738 PRESSURE: 29080 107.99 19.858 -34.1277 117.701 4.06935 40.2952 -82.5984 -72.3049 384.394 GPRESSURE: 29080 101.169 28.6888 24.6883 99.36 0.499521 45.3491 -6.01237 -99.5749 438.643 PRESSAVG: 29080 -45.3635 49.1483 106.666 92.2311 32.8576 72.5731 63.388 -20.7335 -19.4858 GPRESSAVG: 29080 -46.32 45.6487 100.745 89.5404 30.2737 73.0413 79.0483 -33.25 -17.5455 TIMING: 29080 CPU: 91.2049, 0.00307506/step Wall: 91.2049, 0.00307506/step, 0.402252 hours remaining, 234.039062 MB of memory in use. ENERGY: 29080 4013.5653 20708.5881 15055.7716 242.2340 -203012.4233 3108.0851 109.3359 0.0000 52149.8553 -107624.9879 299.7059 -159774.8433 -107267.0728 299.8789 165.4846 180.1038 766495.8744 -10.6639 -11.1973 PRESSURE: 29120 -162.323 -88.5705 102.004 -5.83957 -45.5596 -126.918 94.4523 -238.172 -64.4781 GPRESSURE: 29120 -217.696 -30.3297 115.057 55.3052 63.6418 -134.265 69.3436 -237.171 -39.8111 PRESSAVG: 29120 -18.9531 -47.4662 146.118 54.3939 27.4696 -14.557 113.166 -132.623 29.4985 GPRESSAVG: 29120 -15.5788 -45.03 139.65 56.9168 23.7894 -15.1769 113.228 -125.125 31.1558 TIMING: 29120 CPU: 91.3274, 0.00306255/step Wall: 91.3274, 0.00306255/step, 0.400582 hours remaining, 234.039062 MB of memory in use. ENERGY: 29120 4050.5926 20665.5861 15027.3793 258.5702 -203088.7446 3255.3448 108.9625 0.0000 51982.0453 -107740.2638 298.7415 -159722.3091 -107379.2549 299.7576 -90.7870 -64.6220 765932.7879 12.6717 13.1221 PRESSURE: 29160 -166.307 199.584 -5.4874 260.111 -509.907 324.762 24.1015 283.142 -700.147 GPRESSURE: 29160 -141.654 -1.78349 90.3187 161.484 -413.396 317.572 -85.509 363.915 -740.685 PRESSAVG: 29160 181.956 -30.2129 -15.4453 40.6084 -102.662 28.7016 -0.868092 -41.1377 -21.386 GPRESSAVG: 29160 188.172 -26.7071 -10.2647 32.2492 -97.9429 33.4655 -0.342802 -43.0989 -32.5204 TIMING: 29160 CPU: 91.4509, 0.00308627/step Wall: 91.4509, 0.00308627/step, 0.40365 hours remaining, 234.039062 MB of memory in use. ENERGY: 29160 3957.6261 20719.9156 14985.6880 238.5928 -202534.6506 2659.5165 105.3041 0.0000 52132.6663 -107735.3411 299.6071 -159868.0074 -107372.3783 298.9541 -458.7870 -431.9114 767086.8009 19.3029 19.2362 PRESSURE: 29200 -480.753 -116.534 -47.4751 -38.1859 -558.292 67.3035 30.1107 24.3901 171.36 GPRESSURE: 29200 -436.062 -92.3159 -50.915 6.88057 -485.841 33.1069 34.685 105.453 135.577 PRESSAVG: 29200 64.7587 -2.34148 -48.6095 70.536 0.347255 85.2885 7.10028 40.6703 57.8864 GPRESSAVG: 29200 55.7726 -10.6376 -50.3881 81.8996 0.151947 81.3877 0.184137 44.8888 67.1831 TIMING: 29200 CPU: 91.5746, 0.00309282/step Wall: 91.5746, 0.00309282/step, 0.404472 hours remaining, 234.039062 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: 29200 3910.6860 20706.4150 15109.5936 251.4848 -202855.3324 2788.0196 106.5198 0.0000 52183.1076 -107799.5060 299.8970 -159982.6136 -107432.2031 299.3424 -289.2284 -262.1086 766093.5070 40.9974 41.0359 PRESSURE: 29240 -16.3683 -71.3089 -37.0245 -32.6121 -94.0695 145.734 6.16919 99.1585 127.452 GPRESSURE: 29240 62.29 -115.042 -30.1474 -85.2624 -110.732 69.5701 112.098 60.3388 135.326 PRESSAVG: 29240 53.892 -35.6625 -56.8534 17.803 43.5316 34.3567 9.75693 0.0165325 8.71649 GPRESSAVG: 29240 52.947 -33.918 -57.4824 21.6229 43.4145 34.964 13.484 -9.56382 9.21116 TIMING: 29240 CPU: 91.6976, 0.00307527/step Wall: 91.6976, 0.00307527/step, 0.402143 hours remaining, 234.039062 MB of memory in use. ENERGY: 29240 3947.4698 20625.6502 14993.3631 257.9716 -202409.5389 2482.6413 112.4934 0.0000 52308.1705 -107681.7790 300.6158 -159989.9495 -107301.6203 299.4143 5.6715 28.9611 767660.6126 35.3800 35.1909 PRESSURE: 29280 261.086 -35.1206 164.917 11.8627 85.2877 35.1887 125.399 34.0007 -79.6349 GPRESSURE: 29280 279.513 1.1296 100.723 12.9876 93.325 139.828 17.3591 82.138 -26.8245 PRESSAVG: 29280 -19.5875 -67.046 121.377 -18.5807 -26.8717 -25.3271 121.04 -62.6269 -39.8034 GPRESSAVG: 29280 -11.9574 -66.8989 123.208 -23.2859 -29.8344 -25.2491 119.852 -56.2534 -44.41 TIMING: 29280 CPU: 91.8198, 0.0030546/step Wall: 91.8198, 0.0030546/step, 0.399406 hours remaining, 234.039062 MB of memory in use. ENERGY: 29280 3981.1810 20490.7328 15007.3434 238.4792 -202346.9359 2750.4833 113.6708 0.0000 52151.2801 -107613.7653 299.7141 -159765.0454 -107248.5882 300.0680 88.9129 115.3377 766760.1070 -28.7542 -28.7339 PRESSURE: 29320 -6.4806 -81.3008 -126.868 -90.7121 -90.2983 -25.9243 -179.318 9.99471 295.642 GPRESSURE: 29320 32.1213 -44.2765 -90.0033 -135.07 25.1891 -113.142 -97.3786 12.6005 221.471 PRESSAVG: 29320 43.0376 -69.2411 3.50901 -51.7119 -25.767 -52.0182 -41.285 -35.0346 7.99944 GPRESSAVG: 29320 33.5151 -67.2941 -3.6471 -49.6874 -22.2908 -48.9943 -39.7292 -44.3582 15.1082 TIMING: 29320 CPU: 91.9425, 0.00306749/step Wall: 91.9425, 0.00306748/step, 0.401057 hours remaining, 234.039062 MB of memory in use. ENERGY: 29320 3969.7983 20715.9494 15056.0309 245.4588 -202588.4956 2807.5309 107.7825 0.0000 52103.1371 -107582.8078 299.4374 -159685.9449 -107222.1480 300.0789 66.2877 92.9271 766839.8695 8.4233 8.7775 PRESSURE: 29360 153.183 52.7716 -87.2292 45.3871 -298.192 40.453 -154.303 56.4218 -150.336 GPRESSURE: 29360 113.125 82.8712 -81.0387 11.2392 -288.929 -22.0425 -173.531 49.1412 -39.7378 PRESSAVG: 29360 135.358 -59.3255 -22.3521 -76.1197 -112.57 -54.3326 -84.1351 -14.4293 -84.8439 GPRESSAVG: 29360 140.975 -50.8157 -20.5128 -81.326 -118.716 -59.946 -79.1196 -9.94097 -85.5815 TIMING: 29360 CPU: 92.066, 0.00308768/step Wall: 92.066, 0.00308768/step, 0.403662 hours remaining, 234.039062 MB of memory in use. ENERGY: 29360 4096.4300 20577.7517 15019.8796 256.2738 -202616.6219 2930.4279 107.4836 0.0000 52027.5842 -107600.7911 299.0032 -159628.3753 -107240.6985 300.1716 -98.4482 -71.8472 766839.2010 -20.6852 -21.1075 PRESSURE: 29400 58.6871 -77.4441 -71.8549 -40.2756 385.607 22.4068 -87.7057 -28.4641 393.873 GPRESSURE: 29400 48.1371 -63.3418 -33.8978 -53.7773 398.224 -100.69 -82.3282 -46.2513 477.202 PRESSAVG: 29400 -63.5933 -18.0732 -69.1321 -6.39231 -8.45848 -128.689 -119.957 -158.65 120.232 GPRESSAVG: 29400 -66.7477 -22.6579 -63.1375 -13.0545 -7.70342 -123.969 -127.38 -165.103 123.211 TIMING: 29400 CPU: 92.1885, 0.00306238/step Wall: 92.1885, 0.00306238/step, 0.400321 hours remaining, 234.039062 MB of memory in use. ENERGY: 29400 3960.1059 20608.4924 14944.1780 235.0115 -202427.5253 2926.2277 109.0754 0.0000 52116.4052 -107528.0290 299.5137 -159644.4342 -107157.0046 299.5142 279.3888 307.8545 766459.0931 16.0601 16.2533 PRESSURE: 29440 42.1412 -200.599 -315.24 -123.437 224.075 -0.209474 -261.813 40.15 -25.6295 GPRESSURE: 29440 190.93 -226.327 -296.579 -133.779 137.705 4.02362 -261.991 87.671 -10.4424 PRESSAVG: 29440 -87.8292 -108.699 -72.9381 -47.6516 9.64914 -137.912 -39.6762 -146.429 -13.0025 GPRESSAVG: 29440 -80.1838 -118.153 -72.4269 -34.0523 4.52784 -136.537 -47.0581 -143.271 -15.865 TIMING: 29440 CPU: 92.3116, 0.00307669/step Wall: 92.3116, 0.00307669/step, 0.402157 hours remaining, 234.039062 MB of memory in use. ENERGY: 29440 3995.9474 20602.5659 15074.3223 240.4993 -202458.3496 2931.2899 109.5853 0.0000 51998.9996 -107505.1398 298.8390 -159504.1394 -107142.7166 299.6020 80.1954 106.0640 766070.0943 -30.3942 -30.5070 PRESSURE: 29480 -135.486 -160.389 37.035 -74.0104 -94.0426 -108.086 106.443 -41.0503 -125.488 GPRESSURE: 29480 -85.1069 -49.4391 59.1843 -112.399 24.8261 -55.6443 70.769 43.8967 -192.849 PRESSAVG: 29480 -13.402 -161.811 -53.8145 -74.3717 -10.9273 -35.171 11.2693 24.2818 54.1648 GPRESSAVG: 29480 -12.6031 -157.38 -52.4305 -73.985 -0.636381 -36.4471 13.3961 30.2256 43.4719 TIMING: 29480 CPU: 92.4336, 0.00305091/step Wall: 92.4336, 0.00305091/step, 0.398754 hours remaining, 234.039062 MB of memory in use. ENERGY: 29480 4004.2294 20650.4254 15022.9789 253.2654 -202495.7638 2944.5981 113.9931 0.0000 52049.6730 -107456.6006 299.1302 -159506.2736 -107087.0523 299.5033 -118.3390 -84.3766 766186.8006 9.9451 10.0775 PRESSURE: 29520 -136.56 15.649 -126.101 108.841 -78.0432 4.62692 -86.2967 17.4776 417.387 GPRESSURE: 29520 -93.434 93.955 -126.754 76.4167 -58.2172 -45.4516 -209.119 -86.3072 416.666 PRESSAVG: 29520 10.1933 -100.921 -68.2364 -6.31095 23.0237 40.6267 -7.79431 77.0535 -63.2252 GPRESSAVG: 29520 1.57495 -107.731 -71.2762 -3.33982 22.893 42.4476 0.24608 76.7711 -54.5986 TIMING: 29520 CPU: 92.5559, 0.00305809/step Wall: 92.5559, 0.0030581/step, 0.399659 hours remaining, 234.039062 MB of memory in use. ENERGY: 29520 3960.2186 20730.4017 15021.3782 229.5457 -202787.1078 2848.3234 120.2054 0.0000 52363.3123 -107513.7224 300.9327 -159877.0348 -107155.1703 299.3037 67.5947 88.3381 766970.2552 -10.0027 -10.0435 PRESSURE: 29560 91.6863 -326.884 -177.473 -274.272 -189.015 87.8531 -158.858 86.2806 122.144 GPRESSURE: 29560 99.9759 -352.447 -187.204 -191.834 -112.324 107.696 -150.807 161.985 128.605 PRESSAVG: 29560 14.3736 -34.3872 -24.2742 34.8307 -47.2518 47.2438 -5.70373 63.2687 50.87 GPRESSAVG: 29560 22.6962 -14.6413 -23.3902 20.6161 -52.1579 46.6529 -3.13881 58.7106 46.8156 TIMING: 29560 CPU: 92.6799, 0.00309933/step Wall: 92.6799, 0.00309933/step, 0.405013 hours remaining, 234.039062 MB of memory in use. ENERGY: 29560 3987.3843 20611.8438 15046.5676 267.7473 -202901.7108 2935.0670 111.8420 0.0000 52413.5308 -107527.7278 301.2213 -159941.2587 -107161.3791 300.3057 8.2716 38.7523 767031.4667 5.9973 5.7846 PRESSURE: 29600 348.61 -148.665 -204.145 -115.758 79.7749 -90.4278 -240.174 -87.6405 33.971 GPRESSURE: 29600 324.825 -129.426 -256.343 -43.0778 88.6147 -151.802 -182.406 27.9972 106.065 PRESSAVG: 29600 15.9167 -57.4151 -13.4031 -17.8572 -96.9517 124.682 -23.2783 117.357 -13.615 GPRESSAVG: 29600 4.33252 -73.8823 -17.6486 -14.867 -89.8616 119.316 -34.3546 120.125 -7.11646 TIMING: 29600 CPU: 92.8026, 0.00306652/step Wall: 92.8026, 0.00306652/step, 0.400692 hours remaining, 234.039062 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: 29600 3971.1330 20622.3768 15034.2293 248.3885 -202488.7460 3186.0498 112.5313 0.0000 51909.2054 -107404.8318 298.3229 -159314.0372 -107045.3291 299.6111 154.1186 173.1682 767819.0711 -31.5500 -30.8818 PRESSURE: 29640 26.1777 -211.207 8.05076 -213.214 -85.8625 59.9469 -33.1435 26.8102 46.7428 GPRESSURE: 29640 87.1805 -141.876 -4.77178 -296.488 -34.8116 52.667 -14.9262 148.06 44.5742 PRESSAVG: 29640 -17.2561 -82.397 61.2807 -71.7587 59.2908 24.9175 17.7791 8.92364 -12.6273 GPRESSAVG: 29640 -8.8646 -72.238 62.1488 -75.3173 51.8907 32.972 22.0945 3.36531 -14.9182 TIMING: 29640 CPU: 92.9252, 0.00306721/step Wall: 92.9252, 0.00306721/step, 0.400748 hours remaining, 234.039062 MB of memory in use. ENERGY: 29640 4006.5333 20670.9263 15095.2958 256.0398 -202916.8124 3102.3219 110.8481 0.0000 52300.2784 -107374.5688 300.5704 -159674.8471 -107011.1682 299.8114 -4.3140 32.3144 766641.3606 9.8025 9.3693 PRESSURE: 29680 61.3951 3.49589 122.852 -14.9398 57.6773 163.122 76.5844 123.261 85.2923 GPRESSURE: 29680 109.609 59.5374 52.2397 14.855 71.6301 175.233 171.99 64.8683 91.386 PRESSAVG: 29680 89.484 -85.4956 95.6119 -92.4756 -3.23443 -1.33129 53.9318 -40.1033 -11.4111 GPRESSAVG: 29680 89.9162 -87.9593 94.7502 -86.478 -3.13755 -7.23669 65.5057 -31.6631 -10.1221 TIMING: 29680 CPU: 93.0469, 0.00304167/step Wall: 93.0469, 0.00304167/step, 0.397377 hours remaining, 234.039062 MB of memory in use. ENERGY: 29680 3995.6346 20721.6791 15067.7365 228.0364 -202628.7325 3030.5859 101.9352 0.0000 52108.9643 -107374.1606 299.4709 -159483.1249 -107015.4892 300.0266 68.1216 90.8751 766905.2726 24.9462 25.5522 PRESSURE: 29720 -210.698 23.9812 -244.335 8.64883 -225.477 24.1518 -199.708 -3.53747 -776.932 GPRESSURE: 29720 -202.354 -7.36849 -239.084 -88.8672 -209.253 73.0911 -303.617 -19.6074 -713.197 PRESSAVG: 29720 51.7086 -57.23 -95.0917 -76.2224 -8.68262 37.1395 -101.628 -1.74312 29.7989 GPRESSAVG: 29720 47.6322 -52.3748 -99.4041 -80.549 -5.39786 35.8205 -117.51 -3.53218 28.1993 TIMING: 29720 CPU: 93.1697, 0.00306999/step Wall: 93.1697, 0.00306998/step, 0.401042 hours remaining, 234.039062 MB of memory in use. ENERGY: 29720 4096.3714 20578.4976 15007.3603 234.4195 -202505.8060 2965.5261 108.8060 0.0000 52272.2674 -107242.5577 300.4094 -159514.8250 -106875.1888 300.2952 -404.3689 -374.9348 768125.7741 24.2749 23.4779 PRESSURE: 29760 -341.71 -49.4883 -37.0499 -40.7935 -267.774 -86.566 14.7941 -90.5113 -171.728 GPRESSURE: 29760 -319.565 -125.257 -160.826 39.8255 -249.089 63.3128 -16.2961 -148.318 -143.104 PRESSAVG: 29760 27.133 -30.5739 -113.417 -35.5702 -29.1095 76.3996 -62.7757 60.1545 2.19873 GPRESSAVG: 29760 34.9449 -25.9357 -109.553 -37.934 -34.2093 89.5928 -51.2234 50.9666 2.30743 TIMING: 29760 CPU: 93.2934, 0.00309098/step Wall: 93.2933, 0.00309098/step, 0.403751 hours remaining, 234.039062 MB of memory in use. ENERGY: 29760 4074.9588 20538.9076 15030.2129 226.3331 -202581.4762 2842.3955 104.5859 0.0000 52568.1962 -107195.8863 302.1101 -159764.0825 -106829.2963 301.0094 -260.4042 -237.2527 768294.7537 0.0741 1.0143 PRESSURE: 29800 272.156 -192.721 -52.8619 -135.099 -83.5458 172.156 -58.7245 141.079 76.9357 GPRESSURE: 29800 324.603 -124.76 -18.3506 -97.6064 -30.7442 174.087 130.354 139.573 47.0552 PRESSAVG: 29800 20.2463 -51.3646 -45.0606 -17.4819 -33.8543 7.1482 -12.6842 -12.9213 10.3424 GPRESSAVG: 29800 15.0749 -70.1298 -38.8312 -8.18551 -32.2976 -4.71171 -24.3649 -10.2475 11.4439 TIMING: 29800 CPU: 93.4166, 0.00308189/step Wall: 93.4166, 0.00308189/step, 0.402529 hours remaining, 234.039062 MB of memory in use. ENERGY: 29800 4017.4930 20636.8327 15062.4912 247.8607 -203003.6775 3318.7460 112.1072 0.0000 52402.4052 -107205.7415 301.1573 -159608.1467 -106833.8631 300.8819 88.5153 113.6380 767662.8830 -1.0885 -1.9263 PRESSURE: 29840 284.065 96.2351 -8.31281 105.029 420.666 16.2738 -122.358 40.6464 10.0322 GPRESSURE: 29840 277.263 78.0636 58.1499 65.9124 412.056 101.83 -198.326 -6.9194 114.415 PRESSAVG: 29840 -49.7565 -72.7605 32.7033 -37.7809 54.8308 38.0972 -32.6989 25.527 -14.7215 GPRESSAVG: 29840 -48.3665 -64.2644 31.211 -35.9638 60.1832 39.5662 -29.2924 25.8407 -20.3812 TIMING: 29840 CPU: 93.5389, 0.00305808/step Wall: 93.5389, 0.00305808/step, 0.399385 hours remaining, 234.039062 MB of memory in use. ENERGY: 29840 3999.5276 20439.4603 14999.4006 245.2533 -202953.6731 3363.7685 118.6608 0.0000 52506.4440 -107281.1580 301.7553 -159787.6021 -106910.2245 300.9912 238.2544 267.9112 767792.5083 -3.2157 -2.8549 PRESSURE: 29880 -372.328 136.81 105.441 115.995 -209.987 -80.9021 -3.28531 -8.29789 -131.548 GPRESSURE: 29880 -311.084 120.781 112.395 111.605 -177.642 -185.551 -86.0265 -179.515 -166.272 PRESSAVG: 29880 57.3002 37.8221 67.2726 30.767 -62.0357 -32.4793 -46.8451 24.6437 67.5659 GPRESSAVG: 29880 59.3346 46.4334 62.0875 19.4051 -65.4483 -29.0156 -45.9253 16.1698 68.65 TIMING: 29880 CPU: 93.6625, 0.00308998/step Wall: 93.6625, 0.00308998/step, 0.403517 hours remaining, 234.039062 MB of memory in use. ENERGY: 29880 4095.0507 20459.2766 15034.9672 227.0797 -202742.9537 3094.3800 121.6503 0.0000 52517.4153 -107193.1340 301.8183 -159710.5493 -106816.3074 300.5708 -237.9544 -218.3328 769175.1660 20.9435 20.8454 PRESSURE: 29920 -223.725 117.057 46.3681 118.693 -471.234 25.3122 -58.1514 73.4229 -77.2248 GPRESSURE: 29920 -175.886 121.671 113.594 52.4265 -406.346 108.229 3.09783 118.117 -106.434 PRESSAVG: 29920 107.453 -11.1474 -24.9161 -31.1808 47.1972 -121.275 -135.04 -50.1602 -72.3002 GPRESSAVG: 29920 101.502 -19.6538 -30.1397 -25.686 49.0229 -132.582 -129.943 -25.8712 -68.6906 TIMING: 29920 CPU: 93.7854, 0.0030719/step Wall: 93.7854, 0.0030719/step, 0.401122 hours remaining, 234.039062 MB of memory in use. ENERGY: 29920 4059.0889 20605.6256 15000.3108 236.0189 -202731.3360 2999.7431 122.7491 0.0000 52349.7187 -107358.0808 300.8546 -159707.7995 -106980.9716 300.4372 -257.3948 -229.5554 769628.7643 27.4501 27.2781 PRESSURE: 29960 392.195 -66.7872 116.963 -39.6348 24.8483 -124.527 32.6795 -123.106 640.404 GPRESSURE: 29960 402.79 -173.444 104.564 -37.1688 114.068 -128.778 22.8666 -22.9223 618.02 PRESSAVG: 29960 79.49 104.476 69.0904 118.384 40.8121 125.32 -24.955 149.58 110.122 GPRESSAVG: 29960 88.4058 100.212 75.5862 114.604 35.1127 143.433 -22.2803 136 106.043 TIMING: 29960 CPU: 93.9083, 0.00307137/step Wall: 93.9083, 0.00307137/step, 0.401019 hours remaining, 234.039062 MB of memory in use. ENERGY: 29960 3934.8171 20422.4855 15013.6427 250.5026 -202896.8977 3491.5122 122.1350 0.0000 52269.7367 -107392.0660 300.3949 -159661.8027 -107022.2241 300.1954 352.4825 378.2926 767696.4223 76.8079 76.5206 WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES PRESSURE: 30000 -61.6599 -269.898 -271.828 -248.35 -153.818 238.971 -328.962 300.897 -47.2237 GPRESSURE: 30000 24.2159 -220.409 -282.109 -236.663 -108.347 228.258 -326.27 248.939 -100.498 PRESSAVG: 30000 44.2973 -51.4388 -67.9852 -27.3416 -70.5649 116.744 -131.939 152.925 -46.135 GPRESSAVG: 30000 34.8117 -39.6285 -73.5965 -24.2432 -67.547 99.2891 -125.131 146.638 -40.8282 TIMING: 30000 CPU: 94.0809, 0.00431575/step Wall: 94.0809, 0.00431575/step, 0.563445 hours remaining, 234.093750 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: 30000 4019.1906 20542.2390 14969.7437 232.9712 -202931.5668 3073.8882 122.2111 0.0000 52507.1719 -107464.1511 301.7594 -159971.3230 -107093.2025 300.0301 -87.5674 -61.5431 768853.0637 -24.1342 -24.5212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 PRESSURE: 30040 -26.5661 48.193 358.173 53.7517 -115.289 129.649 344.685 160.766 -185.372 GPRESSURE: 30040 33.8288 50.3566 446.123 -43.4854 -93.0867 98.8057 161.07 171.556 -196.453 PRESSAVG: 30040 55.3536 37.0394 2.75023 56.1062 39.5838 86.7704 -35.6009 128.388 11.5437 GPRESSAVG: 30040 59.2189 24.1588 10.8244 57.8282 37.4423 96.7867 -49.2473 134.143 9.98576 TIMING: 30040 CPU: 94.2079, 0.00317412/step Wall: 94.2079, 0.00317412/step, 0.414363 hours remaining, 234.093750 MB of memory in use. ENERGY: 30040 4030.2352 20561.7330 15013.2447 263.4148 -202605.3393 3034.9894 103.9450 0.0000 52096.0498 -107501.7275 299.3967 -159597.7772 -107136.1657 300.2313 -109.0755 -85.2371 768699.0614 35.4937 35.5490 PRESSURE: 30080 80.5543 63.1888 23.2837 52.4185 -56.3248 -281.052 24.3667 -264.536 -135.633 GPRESSURE: 30080 109.78 99.737 6.48895 21.62 -35.3712 -201.955 134.496 -261.293 -98.8702 PRESSAVG: 30080 -85.5294 -22.6524 84.3023 -27.8241 -15.1271 -74.2355 70.5287 -41.3687 0.816539 GPRESSAVG: 30080 -90.4642 -19.1787 83.2279 -24.8778 -12.5408 -77.1497 74.204 -36.5962 3.78955 TIMING: 30080 CPU: 94.3311, 0.00308029/step Wall: 94.3311, 0.00308029/step, 0.402081 hours remaining, 234.093750 MB of memory in use. ENERGY: 30080 3965.7885 20635.9981 14924.3586 258.7160 -202827.5147 3013.5334 102.9236 0.0000 52338.9012 -107587.2953 300.7924 -159926.1965 -107222.3461 299.9020 -37.1345 -8.1537 767280.0335 -33.2800 -33.0718 PRESSURE: 30120 -213.508 -59.1192 230.145 -60.1938 88.4829 82.4633 228.489 66.3331 183.509 GPRESSURE: 30120 -189.427 -99.0684 197.068 -82.2937 138.747 80.6933 174.316 -65.4109 173.266 PRESSAVG: 30120 -25.3919 28.9389 62.7295 20.4213 104.781 1.42342 61.6425 1.63879 -40.6517 GPRESSAVG: 30120 -22.5403 40.8987 59.0576 8.93335 107.076 -8.08038 60.8344 8.68498 -45.289 TIMING: 30120 CPU: 94.4546, 0.00308795/step Wall: 94.4546, 0.00308794/step, 0.403045 hours remaining, 234.093750 MB of memory in use. ENERGY: 30120 4039.1488 20530.1506 14992.5498 235.1841 -202900.4304 3197.1365 108.9116 0.0000 52210.2365 -107587.1124 300.0529 -159797.3489 -107224.3340 300.4971 19.4946 40.8619 766136.0034 12.9124 13.0824 PRESSURE: 30160 198.302 -138.694 -2.65592 -103.725 -204.222 72.2467 -40.5161 -61.2024 -198.936 GPRESSURE: 30160 168.565 -130.656 11.5498 -27.44 -168.09 118.164 -132.328 -52.8303 -117.209 PRESSAVG: 30160 63.0711 -122.972 121.011 -105.407 60.6021 -50.5811 108.113 -123.764 13.8025 GPRESSAVG: 30160 68.885 -128.274 121.569 -97.524 55.4211 -44.7842 104.906 -136.018 14.0281 TIMING: 30160 CPU: 94.5774, 0.00307031/step Wall: 94.5774, 0.00307031/step, 0.40071 hours remaining, 234.093750 MB of memory in use. ENERGY: 30160 4051.3055 20498.8621 15009.5190 260.0452 -202770.8194 3007.2523 112.9356 0.0000 52225.1848 -107605.7150 300.1389 -159830.8998 -107237.3506 299.6192 -68.2854 -38.9113 767429.5876 45.8252 46.1114 PRESSURE: 30200 213.646 -143.504 92.9447 -114.374 51.1534 199.532 29.1589 18.602 -323.417 GPRESSURE: 30200 263.217 -221.196 159.271 -127.508 25.2054 269.768 -56.8234 -61.1495 -260.689 PRESSAVG: 30200 112.131 -105.52 6.01658 -70.8159 -10.1236 139.67 -45.054 -25.9997 -39.1851 GPRESSAVG: 30200 109.494 -110.022 11.6103 -68.7441 -12.496 145.574 -42.1548 -27.5798 -36.0267 TIMING: 30200 CPU: 94.7006, 0.00308067/step Wall: 94.7006, 0.00308067/step, 0.402028 hours remaining, 234.093750 MB of memory in use. ENERGY: 30200 4045.9618 20484.1592 15069.2589 248.8280 -202567.2817 2758.9942 107.2877 0.0000 52322.1164 -107530.6754 300.6959 -159852.7918 -107166.6598 299.8917 -19.5390 9.2447 766932.7904 20.9408 20.3239 PRESSURE: 30240 6.61771 37.3198 -237.206 80.5652 293.132 173.033 -258.705 5.01282 -263.563 GPRESSURE: 30240 -32.7287 178.541 -197.082 -20.5838 294.575 202.58 -243.389 1.61069 -150.535 PRESSAVG: 30240 134.8 -27.4369 126.645 10.1302 -155.238 122.158 77.4514 -62.5282 7.1308 GPRESSAVG: 30240 131.756 -27.9027 123.058 8.11391 -148.553 118.673 68.8223 -53.793 2.21524 TIMING: 30240 CPU: 94.8248, 0.0031035/step Wall: 94.8248, 0.0031035/step, 0.404972 hours remaining, 234.093750 MB of memory in use. ENERGY: 30240 4047.4949 20400.7268 14994.7282 256.8390 -202755.6130 3092.4255 102.7676 0.0000 52309.0969 -107551.5341 300.6211 -159860.6310 -107189.2750 299.8513 12.0622 37.1037 766577.2326 -4.4360 -4.8608 PRESSURE: 30280 -380.862 437.159 58.8286 484.497 -115.71 190.996 58.5239 39.0849 40.295 GPRESSURE: 30280 -320.94 269.227 116.538 340.591 -85.4168 212.852 -52.3579 -36.204 28.8328 PRESSAVG: 30280 13.1113 77.2427 -74.2399 115.341 91.6331 129.944 -73.4295 -37.6378 41.0123 GPRESSAVG: 30280 14.257 71.2402 -72.8246 122.752 89.9508 129.863 -63.167 -33.7506 42.4035 TIMING: 30280 CPU: 94.9484, 0.00308952/step Wall: 94.9484, 0.00308952/step, 0.403114 hours remaining, 234.093750 MB of memory in use. ENERGY: 30280 4014.4544 20634.8804 15017.5401 257.3281 -202193.9778 2667.0766 108.0293 0.0000 51943.6351 -107551.0338 298.5208 -159494.6689 -107176.5634 299.8981 -152.0923 -125.8412 767974.6887 48.5856 48.8704 PRESSURE: 30320 -226.899 -10.8253 -331.129 19.3242 195.612 62.5882 -286.263 -27.4986 -281.272 GPRESSURE: 30320 -246.72 104.718 -383.479 57.8922 144.458 78.5343 -128.636 112.46 -142.913 PRESSAVG: 30320 -62.3495 73.4502 -24.764 115.712 143.557 70.889 2.19892 -49.5839 -70.863 GPRESSAVG: 30320 -67.5472 75.3403 -22.9698 101.51 143.006 71.8878 3.89117 -55.7974 -65.9149 TIMING: 30320 CPU: 95.0717, 0.00308372/step Wall: 95.0717, 0.00308371/step, 0.402322 hours remaining, 234.226562 MB of memory in use. ENERGY: 30320 4021.8214 20454.1525 15013.4479 241.5605 -202523.8946 2801.5307 112.4253 0.0000 52205.7202 -107673.2361 300.0270 -159878.9563 -107305.8345 299.3010 -104.1865 -81.7251 767738.0852 3.4483 3.1813 PRESSURE: 30360 -156.911 110.658 -68.0806 106.942 29.9698 170.095 -17.7914 143.489 -311.502 GPRESSURE: 30360 -88.6511 15.5181 37.383 145.042 38.1917 102.515 -30.7391 153.713 -306.001 PRESSAVG: 30360 4.7227 62.0902 -79.1529 81.459 88.9622 78.766 -30.6179 18.9692 23.7773 GPRESSAVG: 30360 10.9899 66.3118 -88.5012 87.9123 88.5282 76.2905 -39.3768 24.2289 17.2158 TIMING: 30360 CPU: 95.1944, 0.00306823/step Wall: 95.1944, 0.00306823/step, 0.400267 hours remaining, 234.226562 MB of memory in use. ENERGY: 30360 4025.0122 20438.1907 15004.8474 245.2113 -202647.3892 2835.0798 116.2453 0.0000 52302.6622 -107680.1405 300.5841 -159982.8027 -107310.3647 299.4759 -146.1479 -118.8201 768025.0467 39.1541 38.9113 PRESSURE: 30400 48.1038 259.237 191.759 238.172 -18.0528 -51.3948 222.052 -44.4411 -341.745 GPRESSURE: 30400 85.2261 148.931 133.11 245.606 -60.9838 -99.0779 170.344 23.2924 -258.192 PRESSAVG: 30400 15.4958 128.917 94.2674 110.037 -96.821 37.9574 130.52 24.7558 -60.4689 GPRESSAVG: 30400 10.3749 133.477 95.8221 99.0762 -96.0966 32.1182 136.807 25.0907 -56.791 TIMING: 30400 CPU: 95.3166, 0.00305356/step Wall: 95.3166, 0.00305356/step, 0.39832 hours remaining, 234.226562 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: 30400 4018.9654 20419.0335 15081.8030 254.2610 -202850.0734 2965.9547 109.6498 0.0000 52391.2974 -107609.1086 301.0935 -160000.4061 -107233.5232 300.0835 -103.8981 -77.9832 766832.1206 -47.2647 -47.5042 PRESSURE: 30440 105.952 -110.873 -150.411 -104.677 -11.6639 22.0953 -178.245 85.692 -35.5383 GPRESSURE: 30440 48.1369 -202.139 -187.428 -13.7388 16.5995 -25.5194 -144.313 124.318 84.6573 PRESSAVG: 30440 42.6771 -61.4651 17.8188 -66.1169 16.2889 -44.2314 19.898 -2.69267 9.3079 GPRESSAVG: 30440 45.6472 -59.3861 16.0749 -53.792 15.5952 -35.6947 22.6561 -8.87835 7.42629 TIMING: 30440 CPU: 95.4395, 0.00307245/step Wall: 95.4395, 0.00307245/step, 0.40075 hours remaining, 234.226562 MB of memory in use. ENERGY: 30440 4038.6014 20498.7558 15053.8520 233.7490 -202779.9149 3041.4131 115.5212 0.0000 52254.4137 -107543.6088 300.3068 -159798.0225 -107175.5192 300.5581 19.5831 49.7979 767079.6322 22.7580 22.8896 PRESSURE: 30480 -158.997 0.738445 224.267 37.3039 138.388 -83.6572 151.267 -16.0719 422.129 GPRESSURE: 30480 -90.2104 51.9074 182.242 35.3884 206.831 -136.071 311.491 123.396 350.542 PRESSAVG: 30480 -32.9164 19.0894 154.362 46.1558 85.3944 -91.1777 91.4343 -22.6107 26.7482 GPRESSAVG: 30480 -29.5462 13.7759 156.623 41.4339 83.9989 -95.2592 89.8364 -21.7912 25.2538 TIMING: 30480 CPU: 95.5632, 0.00309175/step Wall: 95.5632, 0.00309174/step, 0.403231 hours remaining, 234.226562 MB of memory in use. ENERGY: 30480 4032.3283 20464.3077 15051.6554 234.3632 -203057.8753 3160.0110 109.8721 0.0000 52515.9114 -107489.4262 301.8097 -160005.3376 -107110.5389 300.2706 133.8398 155.7209 767266.7791 26.4087 26.5688 PRESSURE: 30520 -93.2941 -123.252 156.58 -78.8797 -424.94 74.8279 126.637 110.023 156.166 GPRESSURE: 30520 -73.0855 14.8082 165.557 -60.0032 -467.381 9.66612 -110.466 66.8628 248.579 PRESSAVG: 30520 120.155 44.9068 160.214 84.0843 -70.0395 -28.9119 104.343 30.2369 72.4061 GPRESSAVG: 30520 119.724 59.0556 159.706 78.7808 -66.5175 -27.7054 104.027 32.7308 70.2068 TIMING: 30520 CPU: 95.6864, 0.00308027/step Wall: 95.6864, 0.00308028/step, 0.401703 hours remaining, 234.226562 MB of memory in use. ENERGY: 30520 4031.7479 20519.2742 15037.7271 236.5335 -202830.4509 2938.8202 112.2192 0.0000 52487.2210 -107466.9077 301.6448 -159954.1287 -107108.3232 301.1086 -120.6896 -97.2958 768264.3200 40.8404 41.1377 PRESSURE: 30560 -91.243 -154.394 -108.941 -105.166 -120.098 -416.691 -132.566 -401.271 99.1986 GPRESSURE: 30560 56.0192 -206.908 -96.2391 -114.157 -56.6467 -322.371 -149.804 -355.031 -48.8077 PRESSAVG: 30560 7.13486 -41.2903 -28.7301 2.72664 -104.582 -57.1753 -45.8518 -36.0846 -41.736 GPRESSAVG: 30560 8.64916 -58.2626 -33.0041 5.66097 -105.653 -50.5765 -48.9807 -44.7001 -43.6731 TIMING: 30560 CPU: 95.8095, 0.00307903/step Wall: 95.8095, 0.00307903/step, 0.401506 hours remaining, 234.226562 MB of memory in use. ENERGY: 30560 4053.6410 20578.8733 15004.7374 243.3625 -202543.1193 2987.9964 108.0912 0.0000 52101.5186 -107464.8990 299.4281 -159566.4176 -107105.4503 300.2290 -37.3807 -16.4784 768035.2566 -46.3942 -46.8924 PRESSURE: 30600 95.5309 -50.7718 -30.7632 -25.312 457.413 -171.594 -41.9904 -160.504 -296.478 GPRESSURE: 30600 146.272 -87.7773 -55.5599 -46.0059 386.618 -164.267 -113.615 -151.421 -201.353 PRESSAVG: 30600 -102.985 -39.2032 -68.0144 0.49756 39.9616 -111.732 -79.7481 -96.3479 30.5689 GPRESSAVG: 30600 -105.574 -44.6714 -61.847 11.5857 34.9375 -113.297 -80.1775 -99.4646 37.1172 TIMING: 30600 CPU: 95.9323, 0.00306854/step Wall: 95.9323, 0.00306854/step, 0.400104 hours remaining, 234.226562 MB of memory in use. ENERGY: 30600 4025.8124 20421.5977 15037.9123 225.0231 -202381.9291 2854.9098 112.4274 0.0000 52261.8186 -107442.4278 300.3494 -159704.2464 -107064.2846 299.9975 85.4885 110.5124 767317.2409 -10.8183 -11.1732 PRESSURE: 30640 -37.8754 -34.7861 259.44 -16.7665 -157.506 17.4273 218.795 -18.8855 155.05 GPRESSURE: 30640 -87.4063 -169.279 193.348 -36.5594 -52.6011 -82.7212 265.476 9.03953 181.987 PRESSAVG: 30640 53.2427 -56.287 -2.76932 -36.0192 -21.9666 -28.3088 -40.3572 -39.7437 -29.9775 GPRESSAVG: 30640 50.9289 -41.1161 -3.20721 -46.1932 -17.1278 -39.2906 -41.4905 -27.6368 -31.8518 TIMING: 30640 CPU: 96.0556, 0.00308336/step Wall: 96.0556, 0.00308336/step, 0.402001 hours remaining, 234.226562 MB of memory in use. ENERGY: 30640 3984.4292 20543.6458 15067.8015 248.3698 -202554.1782 2784.4393 108.0222 0.0000 52376.7383 -107440.7321 301.0098 -159817.4704 -107069.9556 300.2439 -13.4438 13.9933 767914.2722 0.4329 0.6497 PRESSURE: 30680 -43.5169 -26.8589 -41.1899 -37.1235 63.937 -126.252 -8.92166 -224.633 159.662 GPRESSURE: 30680 5.58408 72.1353 -61.602 -54.9763 -37.5464 -80.1579 -45.006 -261.097 301.211 PRESSAVG: 30680 6.57156 -12.3904 -19.54 -11.3855 35.8753 48.5825 -26.1486 -26.8838 -23.7485 GPRESSAVG: 30680 7.79896 -8.94076 -14.5978 -9.02158 30.5794 58.0673 -26.1238 -28.1852 -21.2917 TIMING: 30680 CPU: 96.1782, 0.00306499/step Wall: 96.1782, 0.00306499/step, 0.399572 hours remaining, 234.226562 MB of memory in use. ENERGY: 30680 4063.8566 20544.9070 15043.1721 238.5703 -202898.7586 3265.0971 103.6694 0.0000 52226.1302 -107413.3560 300.1443 -159639.4862 -107040.2300 299.7913 60.0275 89.7497 768264.6858 6.2328 5.6956 PRESSURE: 30720 -6.76249 142.312 15.2735 142.147 197.01 14.4597 114.115 -50.0021 -224.911 GPRESSURE: 30720 -66.3474 151.46 -23.5415 80.3411 339.851 25.8664 27.3677 -155.005 -250.912 PRESSAVG: 30720 18.1883 3.28797 -57.0863 -0.21842 -43.5779 -61.0839 17.3536 -147.18 -36.1339 GPRESSAVG: 30720 9.39447 -2.50751 -65.3169 0.830814 -38.0327 -60.5791 21.6177 -149.447 -34.5679 TIMING: 30720 CPU: 96.3006, 0.00306021/step Wall: 96.3006, 0.00306021/step, 0.398916 hours remaining, 234.226562 MB of memory in use. ENERGY: 30720 4016.1741 20696.2469 15082.6749 249.9153 -202501.2538 2666.5321 107.3528 0.0000 52351.0727 -107331.2852 300.8623 -159682.3578 -106965.5135 300.5618 -11.5545 7.5307 769090.1151 -20.5078 -21.0687 PRESSURE: 30760 171.138 -4.11716 -59.4289 6.61657 255.438 64.054 46.6964 97.7028 -76.6376 GPRESSURE: 30760 267.886 -101.715 -91.3128 -91.3232 211.384 54.4068 106.855 -2.44639 -41.6141 PRESSAVG: 30760 -15.7571 -11.4137 -101.61 -8.87069 -8.33896 -24.6239 0.624255 -37.0385 17.446 GPRESSAVG: 30760 -10.9163 -13.9024 -97.0158 -8.77135 -5.35735 -24.9455 0.989429 -37.9012 9.1693 TIMING: 30760 CPU: 96.4234, 0.00307074/step Wall: 96.4234, 0.00307073/step, 0.400253 hours remaining, 234.226562 MB of memory in use. ENERGY: 30760 4093.4704 20835.5097 14959.9110 235.5024 -202696.0280 2903.7974 116.6391 0.0000 52237.3279 -107313.8700 300.2086 -159551.1979 -106965.8994 300.2018 116.6464 145.8853 767329.9971 -2.2167 -2.3681 PRESSURE: 30800 302.418 155.443 -182.687 123.969 -92.7159 -112.186 -91.2127 -71.601 88.6009 GPRESSURE: 30800 445.199 96.063 -108.842 194.395 -104.41 -83.1885 -174.727 -12.0701 53.8234 PRESSAVG: 30800 22.9477 87.8675 -161.017 78.2732 -16.1328 -86.6764 -58.3808 -39.136 11.0409 GPRESSAVG: 30800 28.7009 94.4935 -158.292 76.7945 -22.5764 -89.1157 -56.9664 -39.6911 12.489 TIMING: 30800 CPU: 96.5469, 0.0030862/step Wall: 96.5469, 0.0030862/step, 0.402235 hours remaining, 234.226562 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: 30800 3983.2413 20626.1609 15000.7084 245.2035 -202441.6183 2774.1404 110.6907 0.0000 52407.8222 -107293.6509 301.1885 -159701.4730 -106939.2133 300.8571 99.4345 131.5373 768089.7478 5.9519 6.2045 PRESSURE: 30840 341.4 -128.554 -128.566 -202.197 229.061 -97.1286 -101.191 -61.1346 202.365 GPRESSURE: 30840 356.783 -120.355 -150.425 -148.409 198.901 -195.544 -107.153 -39.1947 275.348 PRESSAVG: 30840 4.29844 97.4875 -99.637 40.562 -89.415 10.9293 -34.9387 44.695 30.8062 GPRESSAVG: 30840 3.14725 98.0913 -106.027 42.0418 -86.1626 5.4927 -36.9 35.9356 27.8636 TIMING: 30840 CPU: 96.6684, 0.00303791/step Wall: 96.6684, 0.00303791/step, 0.395907 hours remaining, 234.226562 MB of memory in use. ENERGY: 30840 4029.5082 20655.5125 14996.4771 252.4309 -202965.6585 3300.3939 105.0843 0.0000 52295.2441 -107331.0075 300.5415 -159626.2516 -106966.4666 300.3982 257.6086 277.0107 768101.1009 -18.1035 -18.3839 PRESSURE: 30880 440.644 332.564 -59.0142 207.743 8.4414 29.4943 -61.0576 17.7619 282.585 GPRESSURE: 30880 441.189 234.689 -37.4872 186.3 162.169 90.7507 -168.757 21.9088 223.921 PRESSAVG: 30880 109.899 109.817 -48.806 10.078 -93.7958 -32.156 -44.8813 -22.2157 8.89646 GPRESSAVG: 30880 106.421 93.7443 -47.4741 12.335 -95.8898 -23.4646 -54.514 -14.2949 13.9487 TIMING: 30880 CPU: 96.7907, 0.00305684/step Wall: 96.7907, 0.00305684/step, 0.398341 hours remaining, 234.226562 MB of memory in use. ENERGY: 30880 3982.7035 20603.3911 15018.3855 245.0126 -202811.4629 3256.5964 102.1114 0.0000 52246.7844 -107356.4779 300.2630 -159603.2623 -106982.8969 300.9950 243.8900 275.7598 768282.3408 8.3332 8.1600 PRESSURE: 30920 333.079 -96.8144 115.032 -159.813 -79.8303 106.142 108.59 78.7097 85.8326 GPRESSURE: 30920 339.924 -94.8555 69.2975 -104.678 -54.8607 63.1958 116.837 182.319 120.112 PRESSAVG: 30920 91.3307 20.6811 92.3731 -77.2467 -72.849 130.222 100.943 86.338 35.7243 GPRESSAVG: 30920 92.998 33.1603 95.7079 -79.5034 -73.0264 125.777 104.93 90.0388 35.6049 TIMING: 30920 CPU: 96.9135, 0.00307126/step Wall: 96.9135, 0.00307126/step, 0.400185 hours remaining, 234.226562 MB of memory in use. ENERGY: 30920 4042.5348 20479.5281 15022.8139 231.5669 -202431.4884 2946.7640 106.5740 0.0000 52157.9273 -107443.7795 299.7523 -159601.7068 -107071.6848 300.3540 113.0272 135.0585 768115.7597 18.0687 18.5255 PRESSURE: 30960 -159.158 85.1991 75.4559 125.967 269.251 -51.9715 25.0148 -54.7692 59.6878 GPRESSURE: 30960 -16.6739 -33.0279 86.9904 121.634 222.532 -56.3042 -0.431175 -111.484 30.8343 PRESSAVG: 30960 4.66217 76.4228 -26.0591 67.7647 -110.512 32.1287 -72.4636 25.9354 -19.468 GPRESSAVG: 30960 6.65867 63.9082 -29.4029 75.3934 -105.274 40.9931 -65.9827 21.2675 -25.1798 TIMING: 30960 CPU: 97.0361, 0.00306323/step Wall: 97.0361, 0.00306323/step, 0.399105 hours remaining, 234.226562 MB of memory in use. ENERGY: 30960 4034.8582 20516.9610 15036.7003 236.1920 -202540.6588 3041.4252 101.4773 0.0000 52134.4243 -107438.6205 299.6173 -159573.0448 -107070.2018 299.3131 56.5934 78.8974 769218.5002 -41.7726 -41.2652 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: 31000 32.5455 -91.4551 33.6449 -9.41056 -112.757 129.06 33.4978 133.144 290.119 GPRESSURE: 31000 79.5222 1.00159 -31.093 -83.1383 -94.5601 128.798 -90.7618 34.5812 295.249 PRESSAVG: 31000 41.4252 -55.664 38.5414 12.877 -80.9198 12.2449 21.0591 19.3753 -17.9441 GPRESSAVG: 31000 34.1494 -36.9487 39.9581 3.40455 -81.9304 7.04126 14.1953 8.34893 -9.4074 TIMING: 31000 CPU: 97.1935, 0.00393528/step Wall: 97.1935, 0.00393528/step, 0.51268 hours remaining, 234.226562 MB of memory in use. ENERGY: 31000 3982.8851 20602.0686 15034.9050 226.2983 -202734.9220 3127.4073 109.4660 0.0000 52132.5405 -107519.3513 299.6064 -159651.8918 -107162.3886 299.8348 69.9690 93.4039 769179.4247 -19.1462 -19.0628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 PRESSURE: 31040 -265.163 79.9936 39.3725 131.956 -202.048 -153.914 11.4811 -81.2457 70.7348 GPRESSURE: 31040 -80.7004 -15.3561 16.8522 113.003 -247.958 -133.05 -34.3263 26.1317 34.5704 PRESSAVG: 31040 125.442 -104.716 -1.99433 -28.6313 5.124 -20.4751 -10.023 8.25457 -56.0514 GPRESSAVG: 31040 131.765 -107.046 -7.62744 -36.1463 2.76937 -23.4666 1.23546 26.3716 -59.6255 TIMING: 31040 CPU: 97.3184, 0.00312425/step Wall: 97.3184, 0.00312425/step, 0.406986 hours remaining, 234.226562 MB of memory in use. ENERGY: 31040 4053.6929 20635.1264 15000.9963 233.9887 -202515.7402 2887.8439 111.4110 0.0000 52146.4378 -107446.2433 299.6863 -159592.6811 -107090.6401 299.5037 -132.1590 -98.0293 768962.0665 24.8382 24.9697 PRESSURE: 31080 -38.5424 -277.157 0.698463 -272.78 173.505 -262.954 -60.4484 -206.414 -11.9901 GPRESSURE: 31080 -27.0084 -260.817 34.3979 -147.938 175.362 -267.665 12.9032 -97.1802 40.7339 PRESSAVG: 31080 -14.0123 11.5587 -42.2781 25.988 -44.596 -34.3733 -97.4792 35.4544 -45.5147 GPRESSAVG: 31080 -16.5662 5.37291 -39.2622 31.5431 -47.7747 -30.563 -89.1177 28.7888 -40.7324 TIMING: 31080 CPU: 97.4401, 0.00304049/step Wall: 97.4401, 0.00304049/step, 0.396041 hours remaining, 234.226562 MB of memory in use. ENERGY: 31080 3966.0553 20469.0920 15046.0672 227.8098 -202270.6199 2724.9860 108.4393 0.0000 52224.5771 -107503.5932 300.1354 -159728.1703 -107136.5031 299.6444 40.9908 63.0292 767771.9199 -34.7077 -35.0244 PRESSURE: 31120 126.66 19.4704 7.13031 38.1783 -16.1108 58.3863 -33.7096 70.2593 3.10684 GPRESSURE: 31120 203.487 -8.78103 -66.2794 -63.6087 -47.6372 54.6146 -22.3104 10.23 36.7851 PRESSAVG: 31120 133.716 -36.8469 17.0046 -26.1797 4.51897 -53.9058 -39.7272 -19.7594 45.4865 GPRESSAVG: 31120 134.527 -35.5891 23.5895 -25.9024 4.83804 -48.9104 -57.5424 -21.8138 42.8698 TIMING: 31120 CPU: 97.5625, 0.00306157/step Wall: 97.5625, 0.00306158/step, 0.398753 hours remaining, 234.226562 MB of memory in use. ENERGY: 31120 4020.2874 20684.8995 15005.4460 233.2287 -202899.5611 3131.5171 106.8645 0.0000 52256.6637 -107460.6541 300.3198 -159717.3178 -107101.9674 300.2209 37.8855 64.2115 765770.0209 61.2405 60.7450 PRESSURE: 31160 212.04 75.4105 110.735 92.5139 127.595 -143.088 83.2191 -173.41 213.649 GPRESSURE: 31160 275.989 70.9776 57.6083 124.259 190.718 -212.845 36.7196 -220.426 169.509 PRESSAVG: 31160 68.4448 23.4894 -61.1353 48.7368 -129.999 -40.8955 -92.1022 -55.552 36.966 GPRESSAVG: 31160 70.6686 26.6027 -59.1096 43.6147 -127.921 -54.6252 -99.8957 -50.6324 33.0574 TIMING: 31160 CPU: 97.6852, 0.00306736/step Wall: 97.6852, 0.00306736/step, 0.399472 hours remaining, 234.226562 MB of memory in use. ENERGY: 31160 4006.9028 20431.8064 15025.5790 268.8601 -203010.2645 3231.5682 105.9099 0.0000 52361.4193 -107578.2186 300.9218 -159939.6379 -107209.1575 300.3522 184.4281 212.0719 765524.1877 -8.1961 -8.0648 PRESSURE: 31200 -13.4468 87.5775 -342.729 89.1721 385.39 51.155 -335.234 -2.98167 182.922 GPRESSURE: 31200 72.0688 34.5365 -351.542 73.2254 302.122 135.015 -185.167 114.447 245.287 PRESSAVG: 31200 85.3495 0.85699 -115.099 4.44399 -73.3041 132.041 -133.89 91.5302 68.1892 GPRESSAVG: 31200 78.6013 -2.4369 -118.429 8.96255 -69.8181 138.189 -119.399 86.1013 69.2649 TIMING: 31200 CPU: 97.8079, 0.00306718/step Wall: 97.8079, 0.00306719/step, 0.399416 hours remaining, 234.226562 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: 31200 4093.4792 20562.6739 15020.3944 230.1024 -202995.7417 3033.1240 103.2444 0.0000 52340.9273 -107611.7962 300.8040 -159952.7235 -107255.9810 300.4879 184.9553 206.4926 765477.0217 26.7449 26.0161 PRESSURE: 31240 -81.0311 145.72 214.191 156.505 -219.827 183.3 243.432 100.713 68.3658 GPRESSURE: 31240 -74.5082 82.8334 187.62 128.298 -131.259 75.2574 169.21 88.6204 64.1369 PRESSAVG: 31240 -54.0817 13.0671 -97.0745 28.8066 21.8408 85.7809 -71.7478 17.9435 -29.9675 GPRESSAVG: 31240 -53.8891 8.76661 -101.147 38.2278 17.3658 79.8872 -78.2371 20.9809 -23.8776 TIMING: 31240 CPU: 97.9314, 0.00308741/step Wall: 97.9314, 0.0030874/step, 0.402014 hours remaining, 234.226562 MB of memory in use. ENERGY: 31240 3974.7182 20548.2172 15013.7194 251.7412 -203089.9890 3099.8264 107.6887 0.0000 52471.4579 -107622.6199 301.5542 -160094.0778 -107254.9118 300.4525 -77.4975 -47.2101 765893.8554 -20.7361 -20.1337 PRESSURE: 31280 -94.8515 -78.1079 -222.973 -35.5038 169.595 -7.5689 -163.324 -53.0079 -67.7331 GPRESSURE: 31280 -16.6475 -12.4146 -252.914 -125.341 160.849 -1.57459 -161.416 32.892 -72.8156 PRESSAVG: 31280 96.4735 -34.5612 -80.6903 -16.0871 -30.2642 26.4853 -33.9909 -43.3555 4.80083 GPRESSAVG: 31280 97.0184 -27.7455 -76.6999 -31.9677 -31.9459 21.6195 -28.5899 -38.4596 5.10757 TIMING: 31280 CPU: 98.0548, 0.00308485/step Wall: 98.0548, 0.00308485/step, 0.401647 hours remaining, 234.226562 MB of memory in use. ENERGY: 31280 3958.5765 20550.8190 15127.6642 229.1872 -202731.2643 2966.1814 108.9581 0.0000 52131.9467 -107657.9313 299.6030 -159789.8779 -107286.7629 299.5164 2.3368 23.7952 766124.6241 23.6700 23.3933 PRESSURE: 31320 20.8985 -44.5613 -331.506 -9.9001 158.088 -211.042 -283.238 -215.573 -160.542 GPRESSURE: 31320 119.65 62.7987 -285.209 38.3432 154.609 -197.922 -87.1746 -200.905 -158.249 PRESSAVG: 31320 81.6092 -89.2548 -128.287 -42.881 -115.258 -66.3421 -70.0145 -88.6324 -0.273191 GPRESSAVG: 31320 80.5694 -98.3966 -140.087 -31.8441 -113.541 -59.1042 -69.2396 -94.5928 -1.62485 TIMING: 31320 CPU: 98.1776, 0.00307105/step Wall: 98.1776, 0.00307105/step, 0.399817 hours remaining, 234.226562 MB of memory in use. ENERGY: 31320 4001.4331 20382.9949 15013.5236 248.9656 -202937.3575 3060.2177 112.0073 0.0000 52441.5495 -107676.6660 301.3823 -160118.2155 -107297.0208 299.5316 6.1483 38.6700 766736.3102 -11.3074 -11.5320 PRESSURE: 31360 138.964 -52.7585 -103.204 -38.9679 -164.971 2.55281 -165.57 71.3782 44.4673 GPRESSURE: 31360 168.443 -16.5495 -59.8237 -66.5952 -103.858 -60.5475 -114.407 -10.4123 39.3818 PRESSAVG: 31360 38.7072 8.15392 -79.282 32.7596 -100.979 -33.2443 -82.1831 -14.053 17.3589 GPRESSAVG: 31360 39.0094 18.0354 -67.1661 29.0836 -97.7941 -35.5513 -91.7764 -9.20537 15.054 TIMING: 31360 CPU: 98.3002, 0.00306358/step Wall: 98.3002, 0.00306358/step, 0.39881 hours remaining, 234.226562 MB of memory in use. ENERGY: 31360 3978.6012 20541.0978 15003.5689 241.3517 -202794.6704 2944.2494 109.4569 0.0000 52318.4681 -107657.8763 300.6750 -159976.3444 -107282.8836 300.0555 6.1537 34.6557 766515.6383 -14.9709 -14.5769 PRESSURE: 31400 27.8779 -51.1668 160.447 -39.2146 169.443 -164.075 37.8103 -49.8701 -98.602 GPRESSURE: 31400 83.0634 53.6564 165.645 57.2898 127.809 -107.394 -57.3987 23.0309 -39.3754 PRESSAVG: 31400 104.044 29.2662 15.1324 39.5489 -55.3204 -189.38 -79.1409 -81.7922 -32.0867 GPRESSAVG: 31400 105.457 23.7547 7.4561 39.797 -60.5333 -189.371 -67.6438 -74.1845 -31.0895 TIMING: 31400 CPU: 98.424, 0.00309446/step Wall: 98.424, 0.00309446/step, 0.402795 hours remaining, 234.226562 MB of memory in use. ENERGY: 31400 3942.1340 20629.0010 15071.8006 241.9071 -202770.0782 3185.9602 117.4221 0.0000 51946.8401 -107635.0133 298.5392 -159581.8533 -107284.7603 299.0685 32.9063 57.1657 766427.0116 5.5455 4.6115 PRESSURE: 31440 -233.888 41.2106 282.595 3.84676 -144.982 -157.595 163.576 -65.097 79.8535 GPRESSURE: 31440 -256.992 -11.6156 268.931 -192.498 -70.3721 -227.671 114.95 -9.50842 108.866 PRESSAVG: 31440 -15.2739 -71.7403 275.001 -87.8866 28.7344 -128.257 144.885 -19.9603 -3.1412 GPRESSAVG: 31440 -9.91601 -65.4 279.177 -83.3463 26.6942 -129.394 141.004 -28.8798 -6.26119 TIMING: 31440 CPU: 98.5466, 0.00306695/step Wall: 98.5466, 0.00306694/step, 0.39918 hours remaining, 234.226562 MB of memory in use. ENERGY: 31440 3970.9743 20595.9997 15031.8548 270.8825 -202420.8975 2784.1325 112.3763 0.0000 52016.2159 -107638.4615 298.9379 -159654.6774 -107269.0721 298.8002 -99.6722 -72.8326 768054.8061 3.4398 3.5057 PRESSURE: 31480 -146.828 -48.0189 -115.675 -82.9501 -426.413 -9.29882 -144.694 40.2233 142.755 GPRESSURE: 31480 -159.311 14.2308 -82.2617 8.71026 -344.534 57.4613 -102.465 -77.3429 163.189 PRESSAVG: 31480 5.57376 -38.5418 7.11531 -80.735 -91.4185 -102.691 -72.6638 -24.3386 -23.3789 GPRESSAVG: 31480 1.02244 -40.4326 13.2877 -87.1756 -86.1464 -98.8154 -84.8259 -21.5659 -24.486 TIMING: 31480 CPU: 98.6702, 0.00309007/step Wall: 98.6702, 0.00309008/step, 0.402157 hours remaining, 234.226562 MB of memory in use. ENERGY: 31480 3938.8196 20710.5738 14995.6150 224.7440 -202264.3609 2555.3993 103.0691 0.0000 52182.8575 -107553.2826 299.8956 -159736.1402 -107183.8070 299.7178 -143.4951 -113.5518 768382.5600 -36.4079 -36.5367 PRESSURE: 31520 86.4214 -207.653 301.339 -230.597 -63.674 17.7064 333.088 -20.954 -295.387 GPRESSURE: 31520 55.695 -73.1876 203.078 -202.06 -27.5071 56.4919 293.687 -16.7577 -241.42 PRESSAVG: 31520 -18.0982 68.7568 -12.7133 37.4035 0.604247 69.5071 -6.4104 79.0159 -9.60641 GPRESSAVG: 31520 -19.5827 67.1303 -11.4324 46.0318 1.53679 67.7496 5.86169 77.1146 -7.33193 TIMING: 31520 CPU: 98.7932, 0.00307461/step Wall: 98.7932, 0.00307461/step, 0.40011 hours remaining, 234.226562 MB of memory in use. ENERGY: 31520 4055.2044 20552.1702 15055.6118 246.7427 -202638.2428 3012.5909 109.2524 0.0000 52018.0050 -107588.6654 298.9482 -159606.6704 -107230.1909 299.7662 -90.8800 -71.0774 766656.2020 -9.0334 -8.4593 PRESSURE: 31560 -85.3982 55.8049 -316.479 39.1601 -154.53 42.0722 -242.379 34.4707 -228.791 GPRESSURE: 31560 2.11555 -53.5695 -199.678 72.9834 -220.396 43.1285 -196.535 -39.5379 -174.419 PRESSAVG: 31560 138.564 -0.119844 -121.315 -16.7032 -109.466 103.632 -64.3861 64.6891 2.17531 GPRESSAVG: 31560 140.964 -12.6696 -130.949 -16.5832 -111.096 109.946 -63.3098 55.8037 1.70616 TIMING: 31560 CPU: 98.9168, 0.00308902/step Wall: 98.9168, 0.00308902/step, 0.40195 hours remaining, 234.226562 MB of memory in use. ENERGY: 31560 4038.3458 20719.1423 15093.7820 240.0848 -202691.6989 2831.6011 122.2950 0.0000 52059.3686 -107587.0793 299.1859 -159646.4479 -107222.4558 299.9837 -156.2399 -130.8997 766073.4564 10.4245 10.5248 PRESSURE: 31600 184.5 68.8933 -12.0519 20.4112 126.571 -127.618 91.3357 -71.288 -116.515 GPRESSURE: 31600 105.286 28.6612 15.0017 58.5706 244.27 -132.795 93.1267 -58.0101 -69.4387 PRESSAVG: 31600 62.3155 108.41 -148.27 82.0931 14.3822 40.9614 -58.2107 59.361 -48.5758 GPRESSAVG: 31600 63.4251 120.488 -140.426 69.8795 13.7263 36.3478 -65.913 66.1069 -47.8866 TIMING: 31600 CPU: 99.0405, 0.00309272/step Wall: 99.0405, 0.00309272/step, 0.402397 hours remaining, 234.226562 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: 31600 4002.9023 20617.9038 14973.8383 236.5442 -202783.1372 2879.3487 122.2852 0.0000 52375.0139 -107575.3007 300.9999 -159950.3146 -107199.3846 300.6038 64.8520 93.3726 766057.3251 9.3740 9.7549 PRESSURE: 31640 -91.2766 -77.3564 -127.706 -101.614 -216.757 50.7952 -38.4334 133.147 177.601 GPRESSURE: 31640 -48.7642 -31.903 -182.092 -60.8305 -114.067 44.4591 101.256 54.0914 115.628 PRESSAVG: 31640 -11.3961 63.2869 -222.614 23.4271 -52.4171 -30.8357 -119.257 50.7341 -29.5245 GPRESSAVG: 31640 -13.5896 67.1437 -226.831 35.5394 -46.6823 -35.0931 -113.46 51.0121 -34.8792 TIMING: 31640 CPU: 99.1639, 0.00308418/step Wall: 99.1639, 0.00308418/step, 0.401252 hours remaining, 234.226562 MB of memory in use. ENERGY: 31640 4045.6728 20456.5766 15004.7797 251.0800 -202680.0379 2979.1142 123.5348 0.0000 52151.8971 -107667.3825 299.7177 -159819.2795 -107302.8182 299.6600 -43.4777 -15.7343 767335.4743 -31.1126 -31.7170 PRESSURE: 31680 335.068 86.2527 147.888 41.7424 -305.973 -182.73 147.754 -117.792 -358.623 GPRESSURE: 31680 466.636 -33.9388 184.492 -1.47612 -393.996 -181.532 147.999 -151.483 -322.832 PRESSAVG: 31680 52.7058 142.052 -73.7399 104.413 -38.7557 -154.544 -25.2972 -76.6318 48.8372 GPRESSAVG: 31680 55.8241 127.525 -65.6439 102.583 -49.0887 -151.082 -32.0248 -83.1639 56.428 TIMING: 31680 CPU: 99.2869, 0.00307697/step Wall: 99.2869, 0.00307697/step, 0.400279 hours remaining, 234.226562 MB of memory in use. ENERGY: 31680 4056.0125 20490.9031 14991.6012 247.5265 -202534.2720 2895.9257 120.3997 0.0000 52091.1735 -107640.7298 299.3687 -159731.9033 -107270.6453 299.7030 -109.8425 -83.3975 767415.9130 20.9291 21.0544 PRESSURE: 31720 220.008 -38.9739 13.4459 -56.3118 -5.40945 126.275 36.7822 176.144 145.165 GPRESSURE: 31720 103.948 1.88936 -8.61969 -54.8439 92.1971 212.651 1.911 198.205 236.989 PRESSAVG: 31720 99.4861 -72.7649 4.98276 -107.297 -94.3219 -112.794 6.80495 -48.3844 42.4807 GPRESSAVG: 31720 94.3403 -55.6007 -11.8879 -111.378 -86.8462 -108.962 22.4436 -40.1935 39.9105 TIMING: 31720 CPU: 99.4111, 0.00310406/step Wall: 99.4111, 0.00310406/step, 0.40377 hours remaining, 234.226562 MB of memory in use. ENERGY: 31720 4049.4319 20443.2023 14998.5116 243.2031 -202852.4680 2910.9930 108.2638 0.0000 52386.4762 -107712.3860 301.0658 -160098.8622 -107344.6789 299.8278 119.9213 144.3779 766193.2146 15.8816 15.8015 PRESSURE: 31760 -7.90141 -196.142 -15.0191 -131.816 102.143 160.92 -26.4863 135.795 -133.766 GPRESSURE: 31760 38.4176 -223.249 30.5193 10.0581 119.126 91.2959 22.0777 211.65 -117.058 PRESSAVG: 31760 -9.0528 -21.2434 -83.5618 2.53267 124.038 28.1835 -69.5204 43.7604 55.0254 GPRESSAVG: 31760 -2.96891 -24.2033 -70.8692 -0.111163 116.627 28.4401 -88.9528 41.3496 57.661 TIMING: 31760 CPU: 99.5337, 0.00306541/step Wall: 99.5337, 0.0030654/step, 0.398707 hours remaining, 234.226562 MB of memory in use. ENERGY: 31760 4009.0284 20396.8525 15080.0061 241.9339 -202811.6968 2952.2564 109.3272 0.0000 52266.4253 -107755.8670 300.3759 -160022.2923 -107383.7772 299.4096 -13.1749 13.4953 766754.1017 56.6703 57.1064 PRESSURE: 31800 527.899 64.3223 73.5061 131.979 35.5896 255.395 -6.90096 189.168 281.879 GPRESSURE: 31800 529.142 4.26061 139.088 199.493 113.096 258.647 18.8177 148.949 271.965 PRESSAVG: 31800 31.3452 4.40924 31.9752 73.4252 -80.8434 77.4226 -3.15426 12.5145 -77.9184 GPRESSAVG: 31800 26.1724 -12.339 24.329 83.3761 -71.6434 73.8568 2.36391 12.1072 -81.8441 TIMING: 31800 CPU: 99.656, 0.00305795/step Wall: 99.656, 0.00305797/step, 0.397705 hours remaining, 234.226562 MB of memory in use. ENERGY: 31800 3950.0486 20611.5989 15087.0542 234.1712 -202981.6986 3122.5560 105.8936 0.0000 52050.2429 -107820.1331 299.1335 -159870.3761 -107457.0061 299.6614 281.7891 304.7347 766692.4458 -42.4722 -42.4383 PRESSURE: 31840 -254.49 -165.218 17.9453 -70.6769 -302.423 11.4815 -78.8453 -26.8325 -127.966 GPRESSURE: 31840 -163.773 -110.499 -19.3964 -135.765 -344.935 -84.8344 -35.95 -19.8398 -103.447 PRESSAVG: 31840 132.358 -50.6094 72.6859 22.8838 51.2462 49.8731 -19.6385 13.0485 53.5605 GPRESSAVG: 31840 141.704 -38.28 77.4581 10.6978 46.2797 54.3545 -16.5423 18.7376 48.7679 TIMING: 31840 CPU: 99.7806, 0.00311382/step Wall: 99.7806, 0.00311382/step, 0.404935 hours remaining, 234.226562 MB of memory in use. ENERGY: 31840 3996.2559 20697.6923 15055.2441 266.5571 -202735.5428 2985.0954 109.9552 0.0000 51796.2749 -107828.4679 297.6739 -159624.7428 -107463.7814 299.2686 -228.2932 -204.0517 767565.2337 79.0548 78.9173 PRESSURE: 31880 -44.4571 15.5454 143.083 85.0945 -396.012 104.544 21.8515 118.593 -229.871 GPRESSURE: 31880 -69.0285 34.3678 94.8821 50.6227 -315.182 154.879 9.32966 180.036 -199.919 PRESSAVG: 31880 50.4409 -48.9581 217.204 39.9149 25.0299 51.763 98.9942 35.8286 -31.0802 GPRESSAVG: 31880 42.804 -45.4991 218.354 37.3895 28.9954 49.0302 95.4582 27.2881 -26.358 TIMING: 31880 CPU: 99.9044, 0.00309639/step Wall: 99.9044, 0.00309639/step, 0.402634 hours remaining, 234.226562 MB of memory in use. ENERGY: 31880 3955.4842 20582.2162 15059.0751 234.2712 -202497.9457 2857.7431 106.2196 0.0000 51902.3086 -107800.6278 298.2833 -159702.9364 -107447.4285 299.4291 -223.4467 -194.7097 767563.6296 14.7969 15.1471 PRESSURE: 31920 -506.176 -19.3592 121.055 -71.2171 -283.169 27.1015 44.391 109.483 -87.0559 GPRESSURE: 31920 -368.641 -78.2364 138.227 -67.7596 -280.069 37.7741 48.4084 46.6101 -147.777 PRESSAVG: 31920 27.9763 16.3304 82.3066 27.659 -85.5716 -24.8375 -15.8551 21.7366 145.302 GPRESSAVG: 31920 33.5114 1.70562 80.9478 34.9828 -88.8486 -21.6035 -19.8787 27.1371 142.663 TIMING: 31920 CPU: 100.027, 0.0030671/step Wall: 100.027, 0.0030671/step, 0.398791 hours remaining, 234.226562 MB of memory in use. ENERGY: 31920 3954.6661 20454.6501 15086.3937 245.7169 -202869.6677 2874.7877 104.2061 0.0000 52356.6364 -107792.6107 300.8943 -160149.2471 -107423.9581 298.9771 -292.1336 -265.4957 767409.8857 29.2356 29.1085 PRESSURE: 31960 61.1897 69.2043 286.104 -107.943 -6.9185 -315.125 243.333 -227.559 -191.879 GPRESSURE: 31960 35.5179 119.531 317.718 -117.365 20.7768 -274.946 289.416 -179.493 -129.913 PRESSAVG: 31960 5.56166 49.543 103.792 -68.0803 -19.1046 -144.207 56.0282 -46.4784 -81.0815 GPRESSAVG: 31960 -4.09312 62.2575 110.484 -64.5156 -14.043 -157.739 65.1053 -42.4374 -75.1548 TIMING: 31960 CPU: 100.151, 0.0030846/step Wall: 100.151, 0.0030846/step, 0.401032 hours remaining, 234.226562 MB of memory in use. ENERGY: 31960 4021.7551 20565.3416 15037.7817 256.9628 -202449.2882 2712.0329 120.4557 0.0000 52009.0625 -107725.8959 298.8968 -159734.9584 -107351.7268 299.5386 -45.8691 -24.5395 767738.5960 -31.5415 -31.0970 WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES PRESSURE: 32000 -28.0006 161.013 92.708 -15.7474 25.5782 -142.566 88.9289 -123.518 191.235 GPRESSURE: 32000 102.047 25.9934 131.864 -70.7431 45.3278 -122.562 120.771 -132.973 126.157 PRESSAVG: 32000 -72.4061 132.283 101.46 -47.6546 86.5301 -94.7485 79.6105 -44.0125 8.85919 GPRESSAVG: 32000 -65.6857 129.624 94.5654 -46.0306 78.7868 -85.6771 78.9153 -46.849 8.6054 TIMING: 32000 CPU: 100.322, 0.00429959/step Wall: 100.322, 0.00429959/step, 0.558947 hours remaining, 234.226562 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: 32000 4008.9105 20529.0070 15046.8094 248.7922 -202858.5121 3159.7458 108.9420 0.0000 52211.8470 -107544.4584 300.0622 -159756.3053 -107173.1105 300.3426 62.9374 91.1775 766640.3415 7.6610 7.2355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 PRESSURE: 32040 -80.3374 126.608 -135.34 -23.264 -66.0402 32.7493 -63.3124 -24.9315 -163.908 GPRESSURE: 32040 -102.174 171.101 -129.893 -52.6014 -59.5428 129.995 -68.1999 48.1976 -57.9165 PRESSAVG: 32040 -51.3882 94.7265 -49.4246 -69.1871 -31.4498 31.3074 -13.1271 10.4272 4.61071 GPRESSAVG: 32040 -49.9757 93.3452 -48.2882 -73.5258 -29.8337 32.8465 -17.6324 7.51414 2.98493 TIMING: 32040 CPU: 100.448, 0.0031496/step Wall: 100.448, 0.0031496/step, 0.409413 hours remaining, 234.226562 MB of memory in use. ENERGY: 32040 4022.6525 20548.0355 15086.3752 237.7026 -202427.9742 2701.9273 102.1263 0.0000 52317.1836 -107411.9711 300.6676 -159729.1546 -107053.9326 300.3935 -103.4284 -73.2112 767916.3315 -26.0758 -25.6082 PRESSURE: 32080 -116.456 221.724 -55.6725 116.749 -237.959 -222.924 25.5604 -295.471 318.347 GPRESSURE: 32080 -77.1939 251.555 -59.1795 -23.9951 -136.457 -247.501 -17.2969 -207.564 252.173 PRESSAVG: 32080 -115.969 91.7202 -168.962 -33.1789 -71.1871 72.5742 -85.3021 -4.96638 22.4155 GPRESSAVG: 32080 -120.465 84.3589 -178.462 -30.171 -69.3413 72.8281 -86.3907 -3.19645 22.1551 TIMING: 32080 CPU: 100.571, 0.00307016/step Wall: 100.571, 0.00307016/step, 0.399052 hours remaining, 234.226562 MB of memory in use. ENERGY: 32080 3972.1260 20669.5148 15100.8355 252.3857 -202492.4357 2832.5711 121.4315 0.0000 52014.1167 -107529.4544 298.9258 -159543.5711 -107173.4048 299.9387 -12.0227 12.8406 767949.9563 -54.9134 -55.8837 PRESSURE: 32120 -175.677 -57.8134 -180.416 -115.248 161.793 -36.6475 -111.224 -75.6727 -193.082 GPRESSURE: 32120 -54.7201 -36.8735 -155.498 -26.5638 58.6002 -119.714 -87.1465 -126.261 -154.932 PRESSAVG: 32120 -28.2815 5.50558 -72.3806 -74.6811 96.9542 42.7487 -2.49868 -6.47281 -15.8935 GPRESSAVG: 32120 -23.0856 21.6282 -65.596 -73.7939 98.468 31.5733 9.46401 -6.78797 -20.9184 TIMING: 32120 CPU: 100.695, 0.00308899/step Wall: 100.695, 0.00308899/step, 0.401465 hours remaining, 234.226562 MB of memory in use. ENERGY: 32120 4064.6203 20710.5473 14988.7764 257.2600 -202624.9001 2815.8552 113.8124 0.0000 52198.8217 -107475.2069 299.9873 -159674.0285 -107110.2644 299.6677 -68.9889 -50.3505 768560.5488 17.5931 18.1547 PRESSURE: 32160 -3.62899 262.007 -50.0513 231.335 -375.37 34.6969 44.1825 34.3848 -233.598 GPRESSURE: 32160 -14.1485 121.419 -112.218 85.961 -240.29 -10.2763 -3.28824 21.0204 -295.686 PRESSAVG: 32160 -63.9247 138.129 -106.514 89.7568 96.4024 -118.135 -28.2359 -141.181 -44.1555 GPRESSAVG: 32160 -74.6126 124.41 -105.69 89.1045 98.6064 -109.285 -36.7687 -139.592 -36.5329 TIMING: 32160 CPU: 100.818, 0.00307323/step Wall: 100.818, 0.00307323/step, 0.399383 hours remaining, 234.226562 MB of memory in use. ENERGY: 32160 3933.3423 20500.2200 15065.3163 239.1097 -202399.3124 2719.2440 114.2651 0.0000 52316.5060 -107511.3092 300.6637 -159827.8151 -107136.9763 299.9659 -204.1990 -183.3749 768327.9422 -3.8926 -4.1797 PRESSURE: 32200 -172.239 194.473 -52.7669 144.058 132.099 -2.9612 25.0242 -5.77468 -488.155 GPRESSURE: 32200 -90.7523 280.651 24.0559 166.177 125.48 36.9229 -52.2133 -6.19068 -462.674 PRESSAVG: 32200 -150.902 77.2226 -65.3653 47.0181 42.9749 -62.8672 22.2074 -54.1809 -114.174 GPRESSAVG: 32200 -141.726 83.5854 -62.3333 41.1596 35.823 -60.9048 16.594 -64.0994 -114.288 TIMING: 32200 CPU: 100.943, 0.00311985/step Wall: 100.943, 0.00311986/step, 0.405408 hours remaining, 234.226562 MB of memory in use. ENERGY: 32200 4010.4696 20573.7677 15041.5060 237.9046 -202579.1277 2968.8708 115.1258 0.0000 52130.2065 -107501.2765 299.5930 -159631.4831 -107138.4002 299.8274 -176.0979 -142.6487 768414.5899 -74.0337 -73.3971 PRESSURE: 32240 -443.598 63.3825 8.73593 -15.444 -425.145 104.554 93.9363 59.4931 -139.671 GPRESSURE: 32240 -476.684 -106.552 26.1902 -57.3104 -355.491 -3.08707 52.4315 9.59148 -114.767 PRESSAVG: 32240 26.7607 93.9329 21.8291 27.7145 34.8385 -19.0965 97.941 -53.2837 76.9446 GPRESSAVG: 32240 25.8454 92.8802 20.623 26.6657 36.6508 -17.5784 93.0921 -34.3483 73.6541 TIMING: 32240 CPU: 101.065, 0.00306699/step Wall: 101.065, 0.00306698/step, 0.398504 hours remaining, 234.226562 MB of memory in use. ENERGY: 32240 4021.4209 20542.6560 14988.6345 227.4972 -202287.8370 2738.0485 113.7086 0.0000 52133.9158 -107521.9556 299.6143 -159655.8714 -107162.2210 299.5577 -336.1376 -315.6472 769859.7012 46.1813 45.3834 PRESSURE: 32280 -279.243 115.579 -153.127 17.7436 -219.918 54.7068 -91.6244 35.766 -62.5867 GPRESSURE: 32280 -194.993 215.376 -77.0991 39.9493 -219.751 114.325 -62.4038 111.031 -56.6526 PRESSAVG: 32280 -70.9027 138.428 -84.923 43.4286 -29.8143 23.5127 -7.0204 -5.49168 4.17924 GPRESSAVG: 32280 -73.205 133.315 -81.9356 46.3752 -25.1646 23.0869 15.9446 -12.9151 3.53608 TIMING: 32280 CPU: 101.188, 0.0030756/step Wall: 101.188, 0.0030756/step, 0.399589 hours remaining, 234.226562 MB of memory in use. ENERGY: 32280 4042.4793 20629.6834 15041.3641 238.1643 -202294.1641 2750.7308 105.6689 0.0000 51921.7506 -107564.3227 298.3950 -159486.0733 -107210.1407 299.3135 -187.2494 -157.1323 769294.5040 -32.1792 -31.6112 LDB: ============= START OF LOAD BALANCING ============== 114.383 LDB: ============== END OF LOAD BALANCING =============== 114.383 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 114.385 PRESSURE: 32320 194.093 115.235 185.181 28.7723 253.589 112.432 180.307 86.5093 261.387 GPRESSURE: 32320 161.844 86.563 237.85 -109.555 321.817 130.669 111.752 59.1033 280.347 PRESSAVG: 32320 94.8132 179.757 -37.0257 91.2116 -55.0385 29.2742 -12.3395 10.7068 -1.74565 GPRESSAVG: 32320 95.9378 189.486 -41.7833 98.7333 -61.5909 31.9048 -22.5718 6.2103 2.85232 TIMING: 32320 CPU: 101.313, 0.00311796/step Wall: 101.313, 0.00311796/step, 0.405057 hours remaining, 234.843750 MB of memory in use. ENERGY: 32320 3930.1617 20631.2299 15033.9282 224.5522 -202798.9082 3145.0329 109.8433 0.0000 52142.0684 -107582.0916 299.6612 -159724.1600 -107215.7234 299.4896 236.3562 254.6691 767519.5996 12.6764 12.3997 PRESSURE: 32360 112.809 0.868141 177.453 -102.348 284.854 -170.414 137.827 -245.901 94.5287 GPRESSURE: 32360 155.616 -43.7596 196.742 -40.0785 266.015 -71.8219 114.235 -298.431 156.844 PRESSAVG: 32360 -11.636 29.9654 31.1516 -65.6006 108.884 71.4798 9.30885 14.4931 10.3316 GPRESSAVG: 32360 -10.7598 14.6153 31.9826 -79.1446 114.269 62.3703 9.03633 23.1536 3.8146 TIMING: 32360 CPU: 101.436, 0.00306347/step Wall: 101.436, 0.00306347/step, 0.397945 hours remaining, 234.843750 MB of memory in use. ENERGY: 32360 3950.8942 20538.4775 15046.3185 230.7481 -202601.4070 2965.0849 113.2134 0.0000 52116.0767 -107640.5935 299.5118 -159756.6703 -107272.8766 300.0815 164.0641 192.8252 768670.9936 35.8598 35.7746 LDB: ============= START OF LOAD BALANCING ============== 114.692 LDB: Largest compute 7020 load 0.028582 is 14.7% of average load 0.194356 LDB: Average compute 0.004370 is 2.2% of average load 0.194356 LDB: TIME 114.695 LOAD: AVG 0.194356 MAX 0.213157 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.844 MB LDB: TIME 114.696 LOAD: AVG 0.194356 MAX 0.213157 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.844 MB LDB: TIME 114.696 LOAD: AVG 0.194356 MAX 0.213157 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.844 MB LDB: ============== END OF LOAD BALANCING =============== 114.698 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 114.703 PRESSURE: 32400 178.41 190.1 94.1842 127.853 90.0975 241.873 17.2339 144.13 -117.551 GPRESSURE: 32400 91.1732 250.552 146.559 60.9435 181.1 259.238 47.537 43.5697 -41.3579 PRESSAVG: 32400 48.1519 93.3538 127.945 9.30332 -48.5868 81.6047 61.0853 1.1828 -63.8567 GPRESSAVG: 32400 41.1826 99.3295 128.824 26.0724 -47.2127 86.923 58.0174 -2.66355 -57.7204 TIMING: 32400 CPU: 101.57, 0.00336071/step Wall: 101.57, 0.00336071/step, 0.436519 hours remaining, 234.371094 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: 32400 3955.9830 20523.9126 15067.1284 253.4080 -202688.4229 3081.8801 115.7595 0.0000 52074.5732 -107615.7781 299.2733 -159690.3513 -107253.0473 299.2919 50.3188 76.9719 767986.7794 -21.4305 -21.2501 PRESSURE: 32440 -5.20813 104.976 191.889 98.9976 -547.116 -133.879 94.6895 -241.266 -216.193 GPRESSURE: 32440 6.29673 155.567 152.97 8.79432 -521.326 -73.6541 22.6274 -267.857 -161.866 PRESSAVG: 32440 -47.6799 -30.435 100.864 -59.4967 17.8909 63.8066 10.2333 -42.2063 48.3491 GPRESSAVG: 32440 -43.9527 -18.8643 99.2494 -85.533 12.2565 63.9589 8.06883 -47.0452 49.4286 TIMING: 32440 CPU: 101.693, 0.00306633/step Wall: 101.693, 0.00306633/step, 0.398248 hours remaining, 234.574219 MB of memory in use. ENERGY: 32440 3975.1925 20506.6661 15029.7217 252.3120 -202624.8007 2999.5189 107.8399 0.0000 52165.7795 -107587.7700 299.7975 -159753.5496 -107218.9317 299.4813 -256.1724 -225.6318 768761.5174 6.1867 5.9108 PRESSURE: 32480 208.887 -186.698 -6.64934 -189.154 -341.681 -173.487 -93.8878 -211.724 -124.416 GPRESSURE: 32480 222.747 -170.041 -51.6662 -302.047 -250.319 -217.332 -56.8519 -314.012 -164.78 PRESSAVG: 32480 97.8198 -58.1092 99.0486 -60.9711 -8.12933 74.3784 2.52092 12.9279 -76.2573 GPRESSAVG: 32480 104.932 -64.9804 95.2894 -42.4469 -12.831 73.3832 7.17698 6.34712 -78.7602 TIMING: 32480 CPU: 101.814, 0.00304236/step Wall: 101.814, 0.00304236/step, 0.395101 hours remaining, 234.574219 MB of memory in use. ENERGY: 32480 4029.6143 20533.9361 15013.0936 240.7654 -202696.3942 2988.2581 100.1847 0.0000 52225.7035 -107564.8384 300.1418 -159790.5419 -107207.3978 299.5904 -85.7369 -64.1172 768213.6016 4.4777 4.4469 PRESSURE: 32520 94.25 -33.5889 45.7762 -17.5064 -359.82 38.3399 -1.64906 84.7833 223.887 GPRESSURE: 32520 79.3452 1.94468 59.3735 -61.1359 -308.488 54.5128 34.5753 249.977 281.593 PRESSAVG: 32520 78.7711 -95.776 160.64 -88.8255 -48.346 52.5287 96.5989 43.8544 43.4865 GPRESSAVG: 32520 74.8649 -91.7347 155.41 -92.1728 -40.293 53.5149 100.726 55.6499 40.5588 TIMING: 32520 CPU: 101.937, 0.00306886/step Wall: 101.937, 0.00306886/step, 0.398508 hours remaining, 234.574219 MB of memory in use. ENERGY: 32520 4005.0322 20535.1546 15063.7543 243.9539 -202696.2585 3100.0112 99.6741 0.0000 52183.9395 -107464.7386 299.9018 -159648.6782 -107100.0751 300.0617 -13.8945 17.4835 768543.6898 24.6372 25.0436 PRESSURE: 32560 -167.218 -174.361 -58.6357 -149.721 -395.812 21.2972 -60.3283 132.572 309.372 GPRESSURE: 32560 -78.1823 -173.561 -118.715 -75.2136 -386.841 -89.1574 -122.182 54.3084 290.15 PRESSAVG: 32560 63.8184 77.933 71.5723 100.308 -120.693 -71.4401 45.4366 25.4733 -4.18447 GPRESSAVG: 32560 70.5923 76.1331 80.3479 105.531 -126.462 -71.0393 36.8654 14.7305 -4.38955 TIMING: 32560 CPU: 102.06, 0.00307775/step Wall: 102.06, 0.00307775/step, 0.399629 hours remaining, 234.574219 MB of memory in use. ENERGY: 32560 3971.7238 20466.8042 15023.3184 238.0015 -202473.7998 2847.4555 108.7228 0.0000 52300.0502 -107517.7233 300.5691 -159817.7735 -107148.7456 300.2435 -84.5527 -58.2912 768988.6651 -20.3529 -20.0865 PRESSURE: 32600 107.71 39.6274 22.6304 71.9407 -339.119 -172.24 38.0168 -41.9756 -426.587 GPRESSURE: 32600 120.192 -42.0993 72.0798 111.328 -243.286 -186.678 -115.101 -26.1264 -445.57 PRESSAVG: 32600 9.77419 39.4709 68.1812 61.6671 -28.9729 -158.14 80.3623 -39.4838 -36.0539 GPRESSAVG: 32600 5.07513 35.4733 67.4806 58.5961 -29.9654 -167.591 80.9593 -16.4817 -30.0228 TIMING: 32600 CPU: 102.183, 0.00306571/step Wall: 102.183, 0.00306571/step, 0.398031 hours remaining, 234.574219 MB of memory in use. ENERGY: 32600 3966.5884 20464.6614 15029.0571 221.1584 -202192.8629 2726.2547 114.7405 0.0000 52231.5927 -107438.8096 300.1757 -159670.4024 -107064.1092 299.8689 -219.3322 -189.5546 768755.0043 -18.4175 -18.3044 PRESSURE: 32640 64.4051 -108.433 220.841 -98.1838 265.082 -72.4306 273.208 -0.396988 125.094 GPRESSURE: 32640 157.693 -15.4544 205.907 -109.234 213.997 -166.571 258.003 22.7944 164.481 PRESSAVG: 32640 -18.8514 -20.5683 91.4841 3.71467 2.73565 -51.6748 124.345 47.1418 88.8375 GPRESSAVG: 32640 -18.0604 -23.3357 91.8301 -2.59229 6.18377 -41.0961 130.041 32.5034 84.8159 TIMING: 32640 CPU: 102.305, 0.00305835/step Wall: 102.305, 0.00305835/step, 0.397041 hours remaining, 234.574219 MB of memory in use. ENERGY: 32640 3986.2822 20467.8497 15017.6268 231.3740 -203021.7955 3305.5694 109.8880 0.0000 52458.5613 -107444.6441 301.4801 -159903.2054 -107081.0034 299.9166 151.5270 178.7237 767781.6226 24.2406 24.3131 PRESSURE: 32680 -384.131 71.6965 -49.6093 64.8297 151.019 -311.628 81.2544 -297.98 -129.13 GPRESSURE: 32680 -313.097 -69.4112 -11.4365 11.0486 136.304 -291.127 15.487 -222.636 -91.3258 PRESSAVG: 32680 -22.1392 -66.1982 -12.9881 -64.4592 63.0891 -182.188 70.7405 -127.022 -52.9852 GPRESSAVG: 32680 -19.6601 -66.5778 -17.0167 -63.3801 61.3041 -184.614 60.7197 -120.715 -52.3015 TIMING: 32680 CPU: 102.428, 0.00307126/step Wall: 102.428, 0.00307126/step, 0.398684 hours remaining, 234.574219 MB of memory in use. ENERGY: 32680 4050.4489 20698.2287 15037.5293 237.2433 -202502.6074 2940.1667 117.1421 0.0000 52110.5309 -107311.3176 299.4799 -159421.8484 -106952.5885 300.3513 -120.7476 -89.3727 768225.8404 -4.0118 -3.5525 PRESSURE: 32720 -187.916 51.3008 38.5041 24.1165 258.409 -24.4189 161.763 -42.9675 -249.319 GPRESSURE: 32720 -50.0641 -41.8262 -37.1049 102.972 163.395 -107.197 77.6552 -122.885 -220.043 PRESSAVG: 32720 -28.6703 -30.178 -144.736 -54.6327 138.089 5.73309 3.22431 6.13094 63.9577 GPRESSAVG: 32720 -29.6833 -25.6828 -137.827 -46.2337 143.215 -1.48858 12.5158 1.4054 59.6133 TIMING: 32720 CPU: 102.55, 0.00306066/step Wall: 102.55, 0.00306066/step, 0.397273 hours remaining, 234.574219 MB of memory in use. ENERGY: 32720 4012.5998 20607.0686 14997.3514 261.2836 -202723.5288 3039.9432 113.7857 0.0000 52275.3866 -107416.1099 300.4274 -159691.4965 -107050.1148 300.5476 -59.6086 -35.5708 767220.8499 57.7920 57.7148 PRESSURE: 32760 57.9867 -169.74 -165.861 -134.291 -104.874 122.888 -118.973 73.4096 165.497 GPRESSURE: 32760 18.8261 -131.121 -218.176 -151.977 4.76558 144.008 -114.108 178.105 184.694 PRESSAVG: 32760 5.16828 -48.1942 -10.8833 -45.0233 -76.1673 -18.1013 71.7577 -66.0364 -18.4221 GPRESSAVG: 32760 -1.28499 -41.1699 -22.5457 -47.6918 -78.2006 -8.42549 72.4717 -69.8936 -8.04043 TIMING: 32760 CPU: 102.673, 0.00307528/step Wall: 102.673, 0.00307528/step, 0.399138 hours remaining, 234.574219 MB of memory in use. ENERGY: 32760 4036.0113 20450.9907 15048.5637 243.8423 -202864.6393 3003.3842 105.2456 0.0000 52543.8205 -107432.7811 301.9701 -159976.6016 -107067.2167 301.3269 39.5366 69.4287 767579.9852 -29.8070 -29.1753 PRESSURE: 32800 4.59032 -42.6448 98.89 38.5614 145.297 294.408 52.8169 269.035 205.803 GPRESSURE: 32800 62.0368 -22.3241 73.3518 83.0428 70.3384 239.289 39.2305 242.202 270.268 PRESSAVG: 32800 -22.0486 -128.869 57.6246 -64.0678 30.2988 50.4683 58.7671 19.5258 -33.7761 GPRESSAVG: 32800 -21.901 -137.763 67.3205 -73.62 33.2218 40.4655 48.836 22.8274 -36.9483 TIMING: 32800 CPU: 102.797, 0.0030837/step Wall: 102.797, 0.0030837/step, 0.400195 hours remaining, 234.574219 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: 32800 4012.8685 20684.3923 15023.2226 259.7302 -202871.1324 3059.2478 106.3741 0.0000 52230.7677 -107494.5293 300.1709 -159725.2970 -107133.0523 301.1967 118.5637 134.2145 767170.6623 -8.5086 -8.5425 PRESSURE: 32840 -155.553 -109.532 -94.9571 -41.5942 10.803 72.9937 -203.666 96.9648 228.971 GPRESSURE: 32840 -144.287 -36.5979 -110.41 -115.141 23.7205 -14.3408 -51.7381 90.2898 305.439 PRESSAVG: 32840 95.2715 -89.257 18.3138 -9.7858 -24.9876 82.9148 -76.2694 84.1517 -5.20855 GPRESSAVG: 32840 96.3957 -99.2536 22.0776 11.7743 -27.7915 88.2272 -65.998 78.7848 -4.15943 TIMING: 32840 CPU: 102.919, 0.00305819/step Wall: 102.919, 0.0030582/step, 0.396852 hours remaining, 234.574219 MB of memory in use. ENERGY: 32840 4068.2415 20434.2826 15124.7107 238.6730 -202980.9791 3124.8935 117.2548 0.0000 52423.8997 -107449.0232 301.2809 -159872.9229 -107086.5203 300.8583 28.0736 61.6239 766847.1532 21.6918 21.4816 PRESSURE: 32880 -318.832 -127.774 247.975 -111.768 -185.544 -205.418 201.875 -193.46 -16.3115 GPRESSURE: 32880 -231.304 4.30503 288.695 -187.201 -184.02 -192.693 179.157 -207.746 -26.528 PRESSAVG: 32880 -5.91415 -8.18285 69.5716 22.7483 13.3341 -43.0723 4.53486 -6.32765 25.296 GPRESSAVG: 32880 -1.36415 3.33692 58.6305 12.1125 17.1345 -38.1615 0.46007 5.73788 19.9672 TIMING: 32880 CPU: 103.043, 0.00309721/step Wall: 103.043, 0.00309721/step, 0.40188 hours remaining, 234.574219 MB of memory in use. ENERGY: 32880 3956.7797 20651.1714 15044.5922 247.4031 -202877.2483 2965.3521 111.0650 0.0000 52369.3795 -107531.5054 300.9675 -159900.8850 -107173.0558 301.2187 -173.5625 -147.2839 767591.3944 10.9053 11.9125 PRESSURE: 32920 -358.716 12.8038 98.9863 13.6717 -49.9558 237.224 139.16 207.268 -362.999 GPRESSURE: 32920 -269.11 7.25835 52.3772 62.4151 -42.1682 291.345 120.046 161.974 -394.147 PRESSAVG: 32920 -172.624 50.3529 37.5783 60.2631 17.7969 99.5864 25.6706 76.3434 0.892208 GPRESSAVG: 32920 -173.465 49.7536 46.2364 58.5187 9.89137 96.664 18.9648 62.3835 7.75845 TIMING: 32920 CPU: 103.166, 0.00306764/step Wall: 103.166, 0.00306764/step, 0.398009 hours remaining, 234.574219 MB of memory in use. ENERGY: 32920 4009.7545 20640.3991 15030.4941 254.6414 -202211.3277 2651.0797 110.0765 0.0000 52043.3277 -107471.5548 299.0937 -159514.8825 -107115.0992 300.1669 -257.2234 -235.1416 769611.9576 -51.3117 -51.9385 PRESSURE: 32960 249.267 119.728 -328.05 91.3738 151.361 40.19 -273.022 37.9005 45.3404 GPRESSURE: 32960 255.837 75.4142 -291.331 25.8999 201.168 56.3223 -256.187 40.2335 85.1081 PRESSAVG: 32960 -74.6227 -12.8446 5.84538 -22.0129 25.9927 77.457 56.7396 62.9487 7.93992 GPRESSAVG: 32960 -72.1173 -17.3553 -0.13878 -16.1025 28.005 77.1535 64.3658 80.0949 4.24092 TIMING: 32960 CPU: 103.289, 0.00308012/step Wall: 103.289, 0.00308012/step, 0.399594 hours remaining, 234.574219 MB of memory in use. ENERGY: 32960 3961.4424 20418.7993 15052.1271 259.1262 -202767.7081 3156.0208 108.2917 0.0000 52371.1882 -107440.7125 300.9779 -159811.9007 -107093.4807 299.9440 148.6561 180.7044 767708.8596 -13.5634 -13.2905 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES PRESSURE: 33000 186.145 -77.9502 6.51324 -120.116 -144.15 47.6721 86.2763 48.5008 -145.223 GPRESSURE: 33000 171.215 25.168 42.2393 -153.586 -89.1825 43.0338 109.602 -3.17702 -116.377 PRESSAVG: 33000 10.3277 24.2109 -95.3445 -12.2141 125.751 99.4148 -21.6233 106.661 55.188 GPRESSAVG: 33000 5.09627 33.2758 -94.0677 -22.8495 126.047 91.7451 -25.6322 91.414 58.252 TIMING: 33000 CPU: 103.463, 0.00436066/step Wall: 103.463, 0.00436066/step, 0.565674 hours remaining, 234.574219 MB of memory in use. ENERGY: 33000 3991.3249 20456.1494 15019.4601 258.6855 -202626.1624 2933.1096 118.7824 0.0000 52411.0122 -107437.6382 301.2068 -159848.6504 -107072.5620 300.4605 -34.4093 -11.4482 766420.1604 63.7555 63.1318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33040 -210.682 -159.94 183.147 -181.166 40.8671 50.8109 202.232 55.3537 258.937 GPRESSURE: 33040 -99.6495 -306.064 201.492 -91.0093 34.1059 85.8059 49.6396 121.546 228.849 PRESSAVG: 33040 -10.8148 -19.2127 0.597466 -61.1094 -1.25419 -19.771 49.3411 -34.5167 -2.12724 GPRESSAVG: 33040 -4.74804 -26.9091 -0.95239 -60.2336 -2.45031 -11.2312 50.212 -26.8176 -7.25788 TIMING: 33040 CPU: 103.592, 0.00322129/step Wall: 103.592, 0.00322129/step, 0.417837 hours remaining, 234.574219 MB of memory in use. ENERGY: 33040 4052.6066 20425.6036 14997.4044 240.6881 -202511.7485 2951.2432 110.3432 0.0000 52167.0915 -107566.7679 299.8050 -159733.8594 -107203.2041 300.8666 29.7072 54.4353 767517.8817 -4.7321 -4.8187 PRESSURE: 33080 130.371 -83.4041 -34.4835 -98.7609 -61.9491 269.636 -41.8388 296.628 32.6331 GPRESSURE: 33080 104.753 -56.2226 -116.571 -7.67619 -35.606 178.897 16.7527 223.386 87.7098 PRESSAVG: 33080 34.8966 -50.2594 -60.7908 -56.9469 -142.107 -9.40258 -55.7841 15.8593 72.4674 GPRESSAVG: 33080 28.2291 -42.386 -56.2689 -49.8618 -141.826 -7.11117 -55.8848 13.086 79.6886 TIMING: 33080 CPU: 103.715, 0.00306944/step Wall: 103.715, 0.00306944/step, 0.398106 hours remaining, 234.574219 MB of memory in use. ENERGY: 33080 4038.8391 20483.2787 15057.2784 251.5824 -202526.3533 2676.2971 110.6620 0.0000 52258.1187 -107650.2970 300.3281 -159908.4156 -107285.9224 299.7847 33.6849 52.2857 767000.1396 -11.5809 -11.3027 PRESSURE: 33120 34.2605 -149.419 120.472 -154.908 15.6382 -6.13886 109.652 -22.4883 -508.032 GPRESSURE: 33120 160.672 -162.811 110.204 -93.1235 52.5032 36.54 344.927 -10.5494 -573.541 PRESSAVG: 33120 -31.672 10.9748 46.954 -5.87795 55.9166 -25.3558 39.0447 -33.9684 35.585 GPRESSAVG: 33120 -29.8926 -2.67257 49.6212 -9.64104 58.4775 -34.1752 39.7706 -26.7527 31.3823 TIMING: 33120 CPU: 103.838, 0.0030817/step Wall: 103.838, 0.0030817/step, 0.399662 hours remaining, 234.832031 MB of memory in use. ENERGY: 33120 3963.1003 20542.7929 15050.8008 245.9905 -202616.7646 2841.1814 122.7337 0.0000 52284.4437 -107565.7213 300.4794 -159850.1650 -107204.1379 300.2832 -152.7111 -120.1221 766734.1515 19.9432 19.9891 PRESSURE: 33160 -471.744 -43.5643 -58.6256 -28.9393 74.4432 83.6962 -128.189 41.8052 -348.097 GPRESSURE: 33160 -382.44 48.3804 -84.8948 -106.184 122.786 -5.18649 -152.892 20.4603 -423.918 PRESSAVG: 33160 -82.0754 -38.7558 45.8313 -33.412 25.1248 77.9593 7.50498 51.4744 -54.1998 GPRESSAVG: 33160 -74.1556 -18.268 39.3545 -36.8177 17.2991 86.3362 9.26807 43.1162 -54.7921 TIMING: 33160 CPU: 103.961, 0.00307836/step Wall: 103.961, 0.00307835/step, 0.399194 hours remaining, 234.832031 MB of memory in use. ENERGY: 33160 3874.0389 20489.3520 15026.9245 241.3678 -202366.5502 2746.6056 117.3328 0.0000 52308.4876 -107562.4410 300.6176 -159870.9286 -107191.0081 300.0140 -248.4660 -227.8570 767579.1010 -37.0501 -37.2162 PRESSURE: 33200 -375.619 -170.912 85.4701 -166.573 183.063 58.5927 15.3771 -1.9857 -31.7704 GPRESSURE: 33200 -336.117 -151.425 79.6551 -191.189 189.775 4.39138 9.49945 67.4349 28.3913 PRESSAVG: 33200 20.7258 -53.1164 94.0007 -44.7279 197.879 56.3677 16.4286 -1.17948 -46.1353 GPRESSAVG: 33200 8.3674 -59.8117 91.3344 -48.4213 207.719 57.4637 22.7782 3.05374 -43.043 TIMING: 33200 CPU: 104.084, 0.00307041/step Wall: 104.084, 0.00307041/step, 0.39813 hours remaining, 234.832031 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: 33200 4018.2446 20501.0484 15047.9988 262.4517 -202725.5607 3018.0163 114.4852 0.0000 52176.3466 -107586.9691 299.8582 -159763.3157 -107224.5506 300.1184 -74.7755 -39.3171 767459.4419 57.4900 57.6812 PRESSURE: 33240 -174.09 58.5332 -159.532 43.6464 -328.411 -48.5168 -194.726 -106.332 232.573 GPRESSURE: 33240 -172.479 108.45 -163.027 -10.3251 -260.416 -93.1086 -152.483 -6.60704 241.5 PRESSAVG: 33240 -83.3707 -78.2815 64.2297 -82.0526 14.6989 -9.46795 -1.03292 -58.4435 -57.1664 GPRESSAVG: 33240 -76.7233 -83.8656 69.8557 -70.0797 16.4105 -15.4074 -17.6826 -63.9994 -64.2351 TIMING: 33240 CPU: 104.207, 0.00306892/step Wall: 104.207, 0.00306892/step, 0.397903 hours remaining, 234.832031 MB of memory in use. ENERGY: 33240 3990.8251 20505.5076 15085.3864 264.9053 -202372.8154 2674.7214 114.6927 0.0000 52099.9908 -107636.7862 299.4194 -159736.7770 -107288.4330 300.0289 -89.9761 -63.7980 767096.5077 -41.9461 -41.5160 PRESSURE: 33280 26.9517 -18.0767 65.5676 4.21962 18.5439 36.6143 39.0427 17.1324 -87.8188 GPRESSURE: 33280 25.641 -65.5158 18.8253 -3.93385 50.008 -29.1545 7.70948 43.6066 -39.553 PRESSAVG: 33280 -27.6867 -9.45321 -63.0176 -10.6536 -30.1186 64.3589 -86.6395 15.7421 18.4946 GPRESSAVG: 33280 -35.7012 -3.68422 -62.7708 -17.4713 -36.3327 66.6063 -80.5056 19.5327 30.0778 TIMING: 33280 CPU: 104.33, 0.00306892/step Wall: 104.33, 0.00306892/step, 0.397868 hours remaining, 234.832031 MB of memory in use. ENERGY: 33280 3936.6673 20426.7594 15020.5129 226.8264 -202487.1910 3056.7686 118.9064 0.0000 52133.9169 -107566.8332 299.6143 -159700.7501 -107203.6403 299.8389 -14.1078 12.0320 767647.2863 -13.1036 -13.9854 PRESSURE: 33320 164.782 -26.3749 79.7072 22.6408 -273.976 0.869822 49.7504 15.5727 -930.542 GPRESSURE: 33320 142.5 55.7783 35.2465 19.5125 -196.913 66.3195 -0.663112 22.4764 -887.867 PRESSAVG: 33320 -89.0096 -69.0513 57.433 -29.425 -11.3975 -21.518 28.4986 -20.8641 6.00474 GPRESSAVG: 33320 -79.4956 -66.8007 59.4129 -30.8207 -13.0839 -23.0739 25.4209 -21.9321 0.378202 TIMING: 33320 CPU: 104.453, 0.00308297/step Wall: 104.453, 0.00308297/step, 0.399656 hours remaining, 234.832031 MB of memory in use. ENERGY: 33320 4019.3351 20455.9421 14972.2158 239.3103 -202159.3786 2789.7682 115.8818 0.0000 51911.0309 -107655.8945 298.3334 -159566.9254 -107299.4959 299.1834 -346.5784 -314.0935 768423.7509 -31.4674 -30.7338 PRESSURE: 33360 -21.2243 -126.333 -86.5841 -101.481 -525.073 -210.698 -78.1394 -130.363 110.173 GPRESSURE: 33360 -40.0553 -200.721 -74.7492 -90.2885 -455.616 -230.227 -125.455 -177.155 123.827 PRESSAVG: 33360 143.709 -0.116339 1.23325 42.0642 -131.352 -67.7187 -17.3181 -17.5323 -23.9231 GPRESSAVG: 33360 137.247 -8.29907 -5.61289 48.6518 -124.444 -69.0737 -12.5232 -17.6231 -24.7133 TIMING: 33360 CPU: 104.576, 0.00306743/step Wall: 104.576, 0.00306743/step, 0.397608 hours remaining, 234.832031 MB of memory in use. ENERGY: 33360 4012.1706 20536.3177 15004.7926 226.6417 -202230.8416 2804.5215 109.5411 0.0000 51825.9003 -107710.9561 297.8442 -159536.8564 -107350.9063 299.2658 -145.3748 -123.9481 766432.3744 -3.8556 -3.9701 PRESSURE: 33400 102.105 -144.245 23.1136 -154.647 -97.8691 -11.929 42.9575 108.665 -380.516 GPRESSURE: 33400 199.818 -108.257 49.5586 -132.817 -11.6503 -16.1274 10.2227 83.746 -468.966 PRESSAVG: 33400 60.589 -88.3242 -47.3588 -82.0224 127.074 -109.764 -29.9488 -3.95171 25.0908 GPRESSAVG: 33400 68.7075 -82.8499 -42.7179 -90.6526 121.49 -104.507 -27.3983 -14.7186 23.7344 TIMING: 33400 CPU: 104.7, 0.00311002/step Wall: 104.7, 0.00311002/step, 0.403093 hours remaining, 234.832031 MB of memory in use. ENERGY: 33400 4012.4627 20378.6250 15036.3093 262.3282 -202840.2128 2975.7752 118.3118 0.0000 52369.6702 -107686.7303 300.9692 -160056.4004 -107321.0213 299.7960 -125.4268 -93.5993 765690.2086 70.9181 71.3107 PRESSURE: 33440 41.7138 25.8089 129.199 -22.4275 -239.052 -233.466 159.855 -167.952 -64.6805 GPRESSURE: 33440 -39.1269 56.942 84.6092 -131.709 -198.123 -170.574 104.308 -127.418 35.418 PRESSAVG: 33440 -91.7976 -100.866 -23.6885 -137.02 -16.2043 -72.2724 11.675 23.0817 4.32426 GPRESSAVG: 33440 -101.978 -111.381 -19.0364 -121.539 -10.5862 -69.4334 0.116039 35.4394 8.08863 TIMING: 33440 CPU: 104.823, 0.00306432/step Wall: 104.823, 0.00306432/step, 0.397136 hours remaining, 234.832031 MB of memory in use. ENERGY: 33440 4009.9154 20432.0913 15068.2770 250.5223 -202606.3517 2922.5383 116.3491 0.0000 52255.7376 -107550.9208 300.3144 -159806.6584 -107189.0917 299.7628 -87.3397 -67.2773 765879.3323 -34.5592 -34.8253 PRESSURE: 33480 57.1745 -41.4277 -22.8454 -60.5494 -255.137 -258.073 -54.0516 -229.88 33.1718 GPRESSURE: 33480 115.158 -73.5371 -33.8334 -71.286 -199.532 -306.579 -23.0911 -218.074 26.8381 PRESSAVG: 33480 20.4727 -34.2209 63.2218 -70.6715 -7.09118 -86.6892 55.4356 -43.4688 49.5683 GPRESSAVG: 33480 22.7408 -30.7383 58.6985 -85.5708 -6.29495 -88.0476 52.6639 -51.7553 47.1453 TIMING: 33480 CPU: 104.945, 0.00306184/step Wall: 104.945, 0.00306184/step, 0.396781 hours remaining, 234.832031 MB of memory in use. ENERGY: 33480 4024.5255 20519.4482 15005.9253 221.4115 -202561.7557 3012.9426 119.2545 0.0000 52071.4317 -107586.8165 299.2552 -159658.2482 -107238.0339 300.3521 -54.9303 -19.1787 765317.5423 20.9833 21.1971 PRESSURE: 33520 -328.875 -240.804 2.44856 -221.323 -60.6183 -31.9872 -41.258 -71.4957 -21.2085 GPRESSURE: 33520 -245.532 -179.12 20.2306 -174.188 -70.2873 -18.0301 14.9791 -171.89 -14.3831 PRESSAVG: 33520 83.883 -134.838 25.1375 -132.04 25.282 -79.1856 -14.3289 -84.1281 -4.7278 GPRESSAVG: 33520 90.9585 -134.981 24.3456 -117.429 17.9733 -87.7421 2.32135 -74.5932 -5.75 TIMING: 33520 CPU: 105.069, 0.00308967/step Wall: 105.069, 0.00308967/step, 0.400353 hours remaining, 234.832031 MB of memory in use. ENERGY: 33520 4026.9601 20508.2321 15118.0968 239.6909 -202630.8713 2619.1757 116.7702 0.0000 52306.7478 -107695.1978 300.6076 -160001.9455 -107330.9032 300.8023 -136.9007 -110.0675 765569.8211 34.8124 34.3939 PRESSURE: 33560 46.3329 -120.476 42.2717 -122.033 -80.2405 -26.6234 20.0564 -22.7948 38.5249 GPRESSURE: 33560 126.924 -104.575 66.8808 -107.947 -33.8133 44.5087 83.748 -42.1482 0.19304 PRESSAVG: 33560 -116.757 -149.954 120.912 -135.208 8.65569 77.7752 81.2278 53.34 -45.3123 GPRESSAVG: 33560 -118.338 -155.017 123.023 -138.016 8.10109 87.408 79.3176 49.9787 -43.8765 TIMING: 33560 CPU: 105.191, 0.00306119/step Wall: 105.191, 0.00306119/step, 0.396629 hours remaining, 234.832031 MB of memory in use. ENERGY: 33560 3990.3510 20502.9616 15050.4709 244.7862 -202709.9420 2710.6228 115.6956 0.0000 52452.5103 -107642.5437 301.4453 -160095.0540 -107282.4542 300.5827 1.5391 31.1013 765715.8026 -51.1377 -51.3711 PRESSURE: 33600 140.582 -90.2915 -73.8914 -108.769 65.6981 -48.2884 -73.8411 -26.5912 -109.328 GPRESSURE: 33600 190.934 -71.7539 -43.8913 -203.838 50.334 -89.5402 -30.7967 6.65989 -80.3727 PRESSAVG: 33600 -28.0741 -32.253 40.671 -46.7738 -113.997 57.0504 32.9948 65.0772 -16.9681 GPRESSAVG: 33600 -27.9587 -18.2324 38.1175 -57.5374 -113.553 52.8986 24.943 71.3 -15.9895 TIMING: 33600 CPU: 105.314, 0.00307139/step Wall: 105.314, 0.00307139/step, 0.397916 hours remaining, 234.832031 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: 33600 3987.6527 20424.5062 15041.1738 248.8244 -203010.6221 3034.3171 117.5865 0.0000 52423.5023 -107733.0592 301.2786 -160156.5614 -107368.9970 299.8408 32.3175 53.6317 765464.0527 -53.0130 -52.5005 PRESSURE: 33640 -26.1857 -62.5108 154.11 -74.5757 -134.238 -123.732 128.776 -154.985 46.2329 GPRESSURE: 33640 -28.9739 -28.1869 57.5375 -21.2256 5.69511 -43.2863 160.661 -93.8325 3.03999 PRESSAVG: 33640 57.5435 19.713 21.4081 2.76055 -40.6073 -8.59819 6.7532 3.11841 75.5639 GPRESSAVG: 33640 49.7618 14.6653 19.5536 1.24891 -37.9078 -6.02354 13.0502 -4.72686 80.2427 TIMING: 33640 CPU: 105.438, 0.00309291/step Wall: 105.438, 0.00309291/step, 0.400669 hours remaining, 234.832031 MB of memory in use. ENERGY: 33640 3947.1537 20498.7601 15069.0895 241.1634 -202812.7208 2762.3464 105.3758 0.0000 52422.0424 -107766.7895 301.2702 -160188.8320 -107391.2518 300.5107 -38.0635 -6.7463 764964.8589 30.8333 30.6989 PRESSURE: 33680 -204.032 62.8036 168.682 75.0057 -562.558 126.85 171.614 69.3248 -453.149 GPRESSURE: 33680 -131.472 116.085 184.369 25.9462 -523.69 90.7067 127.484 35.5278 -512.577 PRESSAVG: 33680 165.459 -33.6658 -7.57075 -30.9011 -159.562 89.2141 -17.8218 27.5257 24.0552 GPRESSAVG: 33680 169.705 -41.0938 -4.16026 -23.3962 -158.214 88.2274 -20.707 31.3037 17.4495 TIMING: 33680 CPU: 105.56, 0.00306265/step Wall: 105.56, 0.00306264/step, 0.396714 hours remaining, 234.832031 MB of memory in use. ENERGY: 33680 4034.0309 20544.8282 15085.3174 230.0615 -202493.5645 2596.8551 106.2404 0.0000 52272.3811 -107623.8498 300.4101 -159896.2309 -107257.8070 299.9459 -406.5795 -389.2462 766531.1666 9.9841 9.6468 PRESSURE: 33720 -391.991 14.2405 -97.255 22.0868 -443.313 -86.0705 -71.0913 -91.6642 -254.49 GPRESSURE: 33720 -475.933 -8.02319 -48.7741 41.1229 -336.259 12.6557 -116.633 -21.0973 -171.197 PRESSAVG: 33720 -72.7195 -67.5688 59.0147 -58.6188 70.5194 -33.9033 72.3201 -66.6355 27.9532 GPRESSAVG: 33720 -76.0836 -48.9747 54.7207 -59.1901 72.3372 -30.1956 80.0182 -71.8365 30.4384 TIMING: 33720 CPU: 105.683, 0.00307881/step Wall: 105.683, 0.00307882/step, 0.398775 hours remaining, 234.832031 MB of memory in use. ENERGY: 33720 3996.1723 20528.8025 15050.1911 236.6643 -202744.4653 2814.7018 110.0050 0.0000 52342.3046 -107665.6238 300.8119 -160007.9284 -107308.4892 300.0553 -363.2644 -327.7964 765883.6695 8.5844 8.8973 PRESSURE: 33760 -134.503 4.89542 4.82103 1.01822 -252.053 87.8693 65.6417 124.306 -606.878 GPRESSURE: 33760 -86.3051 13.4987 -48.3736 3.8693 -315.754 81.4361 68.1111 159.653 -542.425 PRESSAVG: 33760 98.0974 57.217 -29.9962 59.5607 -99.2726 44.5535 -0.129765 81.1078 -17.2727 GPRESSAVG: 33760 98.4054 39.9863 -33.9053 58.2101 -97.8541 34.7616 -8.69119 83.7896 -18.7881 TIMING: 33760 CPU: 105.806, 0.0030562/step Wall: 105.806, 0.0030562/step, 0.395812 hours remaining, 234.832031 MB of memory in use. ENERGY: 33760 4043.7641 20480.3674 15055.4097 240.2336 -202827.4255 2804.9253 116.2041 0.0000 52421.1232 -107665.3981 301.2649 -160086.5213 -107299.6675 300.2336 -331.1449 -314.8279 766992.3764 -6.1493 -6.0789 PRESSURE: 33800 165.997 30.3215 -56.2395 46.1459 121.179 -183.096 23.712 -132.033 -151.524 GPRESSURE: 33800 181.025 48.7608 -102.729 57.3175 205.371 -153.744 26.4742 -89.6165 -162.252 PRESSAVG: 33800 -91.6778 -62.5339 -46.1209 -50.3644 54.4184 -22.4078 33.4471 11.2188 6.55647 GPRESSAVG: 33800 -85.0462 -53.5862 -36.8991 -56.7198 45.4201 -24.5846 32.7034 12.8716 7.81403 TIMING: 33800 CPU: 105.93, 0.00309826/step Wall: 105.93, 0.00309826/step, 0.401225 hours remaining, 234.832031 MB of memory in use. ENERGY: 33800 3935.0193 20584.6339 15044.1204 233.0311 -202716.6877 3004.5502 118.2650 0.0000 52040.2942 -107756.7736 299.0763 -159797.0678 -107396.8815 299.5978 45.2173 74.7147 766846.1268 -10.2343 -10.6040 PRESSURE: 33840 563.698 -26.0577 -162.456 -9.91812 201.879 21.0924 -132.025 48.2026 132.484 GPRESSURE: 33840 455.008 -60.4774 -194.598 -116.751 293.368 -9.33575 -87.9826 5.32808 226.267 PRESSAVG: 33840 101.365 -69.1324 -101.184 -53.5297 -80.8067 -55.6578 -40.3153 -15.5474 115.789 GPRESSAVG: 33840 91.5159 -69.9057 -105.937 -54.1977 -70.6541 -48.8138 -38.6944 -22.6696 115.785 TIMING: 33840 CPU: 106.053, 0.00309344/step Wall: 106.053, 0.00309344/step, 0.400566 hours remaining, 234.832031 MB of memory in use. ENERGY: 33840 3911.5999 20492.3865 15083.5502 244.6884 -203046.0944 3359.4646 121.2155 0.0000 52004.6953 -107828.4942 298.8717 -159833.1895 -107474.0347 299.5979 299.3534 324.8809 766111.0161 45.4493 45.5490 PRESSURE: 33880 -50.3136 -89.4767 187.085 -74.6532 -367.305 196.735 221.862 200.835 -302.826 GPRESSURE: 33880 29.7321 -25.1674 270.995 -44.0118 -322.68 179.447 223.395 245.628 -336.785 PRESSAVG: 33880 -56.2073 -9.66378 87.8541 5.51785 -39.1303 -80.9947 113.463 -61.8895 14.764 GPRESSAVG: 33880 -44.4244 -9.40291 90.4319 9.93777 -46.4034 -83.7069 121.404 -54.2394 7.83643 TIMING: 33880 CPU: 106.177, 0.00308845/step Wall: 106.177, 0.00308845/step, 0.399886 hours remaining, 234.832031 MB of memory in use. ENERGY: 33880 3989.3781 20552.5215 14997.4713 230.7873 -202609.8639 2880.5685 108.8400 0.0000 51980.5462 -107869.7510 298.7329 -159850.2972 -107525.3604 299.7095 -240.1483 -209.9108 766995.7363 -26.8579 -27.6638 PRESSURE: 33920 -410.456 -86.5927 51.3344 -71.7717 -41.7655 -169.996 50.0884 -229.135 -303.55 GPRESSURE: 33920 -407.981 -45.9269 38.0288 -9.31307 23.5348 -139.969 -88.6413 -86.0269 -301.163 PRESSAVG: 33920 -5.6429 -74.274 21.976 -56.945 -23.3146 -47.2222 49.7948 -74.4205 -37.2612 GPRESSAVG: 33920 -17.5922 -74.458 12.0162 -54.4366 -18.5054 -44.7916 44.2677 -71.6033 -27.584 TIMING: 33920 CPU: 106.3, 0.00308962/step Wall: 106.3, 0.00308962/step, 0.400002 hours remaining, 234.832031 MB of memory in use. ENERGY: 33920 3982.1793 20497.5166 15017.0967 241.2046 -202544.8837 2787.5709 110.8791 0.0000 51984.5679 -107923.8687 298.7560 -159908.4365 -107569.4652 298.9814 -251.9237 -228.5365 768211.8931 -22.0729 -21.2272 PRESSURE: 33960 -201.54 34.0682 212.396 3.66391 -72.533 -36.0932 206.442 -110.251 -415.299 GPRESSURE: 33960 -46.017 53.4816 230.045 5.0528 -123.959 -66.3389 41.7003 -128.756 -430.867 PRESSAVG: 33960 -42.4753 -38.7913 0.364377 -44.7357 88.1626 -49.7552 -21.3721 -128.705 -18.6464 GPRESSAVG: 33960 -38.5288 -39.9506 17.2777 -44.0287 84.4538 -41.0308 -22.4218 -145.605 -19.9801 TIMING: 33960 CPU: 106.424, 0.00307636/step Wall: 106.424, 0.00307636/step, 0.398252 hours remaining, 234.832031 MB of memory in use. ENERGY: 33960 4019.8594 20562.6573 15048.9776 248.8321 -202676.5627 2984.2781 118.9840 0.0000 51805.5200 -107887.4542 297.7270 -159692.9741 -107522.7659 299.3595 -229.7904 -200.2809 767988.9974 9.0136 8.6483 WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES PRESSURE: 34000 -301.543 -51.9046 -187.539 -121.731 214.243 200.092 -196.7 146.254 -379.792 GPRESSURE: 34000 -310.431 -62.8305 -229.15 -67.5984 249.771 188.199 -229.489 180.818 -315.703 PRESSAVG: 34000 -152.532 80.0185 -136.979 25.2921 59.7106 38.2313 -129.941 -31.6283 14.2064 GPRESSAVG: 34000 -149.462 80.2153 -139.782 7.23692 55.6613 18.8521 -133.221 -8.63942 14.6781 TIMING: 34000 CPU: 106.586, 0.00406825/step Wall: 106.586, 0.00406825/step, 0.526613 hours remaining, 234.957031 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: 34000 3946.6954 20479.1152 14967.7310 260.0201 -202192.4949 2781.5403 119.1764 0.0000 51789.7885 -107848.4279 297.6366 -159638.2164 -107484.0802 299.3209 -155.6973 -125.4540 768388.9322 -26.2049 -26.3741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 PRESSURE: 34040 84.0921 -48.6638 232.637 -134.376 -18.0009 -97.0888 164.653 -34.4711 -21.2382 GPRESSURE: 34040 90.8927 -85.6255 263.24 -60.2699 33.5182 -80.6199 150.769 25.6867 14.7864 PRESSAVG: 34040 -11.929 38.317 48.8314 -40.7675 106.976 48.4854 10.7463 58.4367 7.69255 GPRESSAVG: 34040 -18.9562 37.3942 42.7481 -26.673 116.061 63.967 18.3356 36.1696 5.22425 TIMING: 34040 CPU: 106.711, 0.00312923/step Wall: 106.711, 0.00312923/step, 0.405027 hours remaining, 234.957031 MB of memory in use. ENERGY: 34040 3957.9367 20342.9209 15063.5157 239.0430 -202791.2717 2987.9909 111.7466 0.0000 52215.1943 -107872.9234 300.0814 -160088.1177 -107514.9466 299.4272 14.9510 46.3991 766369.5722 34.2464 34.1097 PRESSURE: 34080 -162.716 29.404 64.4989 -35.2472 -195.856 91.6212 32.2745 205.119 162.671 GPRESSURE: 34080 -85.2634 36.2715 64.9645 -27.4323 -221.254 116.429 126.269 282.43 196.095 PRESSAVG: 34080 21.8422 24.4798 49.7601 -48.6099 81.4014 43.8994 -6.06004 145.947 17.4923 GPRESSAVG: 34080 21.042 17.3913 48.621 -49.1511 79.1769 44.686 -2.50474 156.024 18.1678 TIMING: 34080 CPU: 106.835, 0.00308622/step Wall: 106.835, 0.00308622/step, 0.399426 hours remaining, 234.957031 MB of memory in use. ENERGY: 34080 3948.4082 20443.1863 14996.8684 263.9189 -202336.6710 2829.2162 116.4048 0.0000 51915.9263 -107822.7419 298.3615 -159738.6682 -107474.1828 298.8119 -65.3005 -36.8074 766890.3732 40.2453 39.4622 PRESSURE: 34120 298.291 -94.4391 -2.32132 -132.455 -316.551 -187.874 61.7089 -99.5092 -110.695 GPRESSURE: 34120 340.313 -58.8519 18.3464 -38.3631 -184.432 -213.259 76.7951 -96.2636 -210.367 PRESSAVG: 34120 79.2566 -61.9015 -0.211723 -113.05 -50.4592 -51.8799 6.1539 48.4841 83.5187 GPRESSAVG: 34120 90.0921 -57.1633 -1.98808 -113.708 -53.6218 -54.9378 -9.68627 49.3431 77.8875 TIMING: 34120 CPU: 106.958, 0.00307611/step Wall: 106.958, 0.00307611/step, 0.398083 hours remaining, 234.957031 MB of memory in use. ENERGY: 34120 3961.4635 20323.0656 14989.3724 246.9612 -202399.4991 2689.5158 116.4702 0.0000 52179.4128 -107893.2377 299.8758 -160072.6505 -107529.4802 298.8292 -42.9852 -18.1619 767062.6653 37.4387 38.1193 PRESSURE: 34160 120.4 59.1315 -23.0311 58.0201 245.589 -105.331 114.118 -86.0516 45.4615 GPRESSURE: 34160 210.363 64.6914 44.1961 47.9236 206.243 -83.7374 25.9998 -165.558 74.7045 PRESSAVG: 34160 -56.2395 76.6825 -72.8122 61.7908 104.009 -112.367 30.7881 -56.771 20.8133 GPRESSAVG: 34160 -60.4955 79.1312 -69.3918 64.04 100.802 -110.55 38.4942 -54.9159 26.6128 TIMING: 34160 CPU: 107.081, 0.00308198/step Wall: 107.081, 0.00308197/step, 0.398807 hours remaining, 234.957031 MB of memory in use. ENERGY: 34160 3909.3342 20544.2335 15036.1935 257.3107 -202365.4073 2731.7741 115.2659 0.0000 51915.4165 -107855.8790 298.3586 -159771.2955 -107491.7114 298.9719 137.1499 163.7700 767073.3032 22.8611 22.3064 PRESSURE: 34200 380.918 -113.321 -188.525 -98.7497 329.035 -134.043 -30.0931 -168.628 55.1165 GPRESSURE: 34200 315.302 -135.569 -179.998 -49.1868 379.792 -109.093 2.14729 -9.68236 153.393 PRESSAVG: 34200 -13.0846 -26.8422 -200.808 -17.3047 -50.5799 -7.31325 -41.7117 -19.5224 6.71065 GPRESSAVG: 34200 -10.7892 -22.8977 -198.469 -16.7193 -50.3227 -6.2777 -42.305 -20.9929 5.98537 TIMING: 34200 CPU: 107.204, 0.00307424/step Wall: 107.204, 0.00307425/step, 0.397774 hours remaining, 234.957031 MB of memory in use. ENERGY: 34200 3847.7219 20409.4789 15038.9674 237.7130 -202692.9189 3071.1057 118.2611 0.0000 52121.4819 -107848.1890 299.5429 -159969.6709 -107477.1945 298.6744 255.0232 282.8291 766318.6532 -18.9846 -18.3755 PRESSURE: 34240 -360.174 88.0552 -355.235 115.139 7.19199 -27.6373 -271.748 -57.9197 368.893 GPRESSURE: 34240 -308.925 63.9187 -406.809 24.302 69.4259 63.5302 -196.012 21.4796 333.193 PRESSAVG: 34240 -74.2834 -55.7672 -87.3772 -28.2169 117.126 -32.6727 20.437 -66.835 43.1054 GPRESSAVG: 34240 -73.4356 -48.0277 -92.1625 -40.1685 123.356 -32.0432 14.4331 -70.7557 36.9446 TIMING: 34240 CPU: 107.327, 0.00307294/step Wall: 107.327, 0.00307294/step, 0.39757 hours remaining, 234.957031 MB of memory in use. ENERGY: 34240 3860.3874 20386.9574 14993.1211 236.3605 -202410.2277 3009.7650 123.2839 0.0000 51944.2461 -107856.1062 298.5243 -159800.3523 -107501.0391 298.7054 5.3037 31.2313 766600.1446 28.6493 28.9550 PRESSURE: 34280 135.806 -215.788 -117.091 -243.225 -135.456 147.789 -126.279 156.191 -103.449 GPRESSURE: 34280 153.395 -167.925 -27.4674 -102.018 -47.9153 -14.0166 -131.995 198.92 -135.977 PRESSAVG: 34280 17.044 85.311 -69.0683 76.4268 84.0648 78.0605 -21.6072 72.0454 -5.83391 GPRESSAVG: 34280 14.7909 75.6027 -61.2324 85.2094 76.7992 78.5771 -16.6504 73.4463 3.28834 TIMING: 34280 CPU: 107.45, 0.00307911/step Wall: 107.45, 0.0030791/step, 0.398333 hours remaining, 234.957031 MB of memory in use. ENERGY: 34280 3926.0448 20376.6835 15015.6485 236.8341 -202373.5164 2784.9144 121.0542 0.0000 52177.6391 -107734.6978 299.8656 -159912.3370 -107369.7431 299.1660 -34.3664 -10.1657 766937.9144 31.7583 31.6261 PRESSURE: 34320 -97.7901 197.091 -23.5367 171.668 -316.876 -172.277 -27.1341 -157.245 -228.001 GPRESSURE: 34320 -139.189 217.353 31.1707 219.047 -268.675 -155.293 -46.4897 1.3903 -144.32 PRESSAVG: 34320 15.8679 -36.3422 -54.9961 -60.8077 -8.31706 75.9472 -64.9687 97.3376 -65.0399 GPRESSAVG: 34320 14.7452 -33.8302 -60.515 -45.8559 -9.64093 68.7017 -67.7536 100.516 -62.5676 TIMING: 34320 CPU: 107.573, 0.0030603/step Wall: 107.573, 0.00306031/step, 0.395868 hours remaining, 234.957031 MB of memory in use. ENERGY: 34320 3987.4839 20596.7755 15033.1407 259.7122 -202828.4577 2931.0199 117.1732 0.0000 52147.8871 -107755.2651 299.6946 -159903.1521 -107398.0708 299.5534 -214.2226 -184.0611 766327.7892 -19.1630 -19.1544 PRESSURE: 34360 -353.018 -157.543 -45.8728 -211.759 -243.022 166.503 -108.773 98.0007 -115.703 GPRESSURE: 34360 -378.455 -162.37 25.8445 -218.636 -175.1 99.2881 -224.208 55.4692 -67.7521 PRESSAVG: 34360 -38.5506 32.3266 -55.3381 1.43091 52.3073 -34.6239 -89.6804 -53.5616 86.7582 GPRESSAVG: 34360 -39.5764 31.6592 -55.4268 -14.0029 57.429 -31.1557 -87.618 -55.7479 83.5154 TIMING: 34360 CPU: 107.695, 0.00305548/step Wall: 107.695, 0.00305548/step, 0.395209 hours remaining, 234.957031 MB of memory in use. ENERGY: 34360 3994.0118 20404.2189 14909.3079 231.7781 -202912.0949 2934.4593 112.9607 0.0000 52368.6898 -107956.6683 300.9636 -160325.3581 -107601.4185 300.2397 -237.2475 -207.1023 767469.3941 33.5049 33.7893 PRESSURE: 34400 -27.8627 73.202 21.8656 -8.25672 -81.8279 44.6604 1.33513 12.3587 -201.746 GPRESSURE: 34400 34.2408 162.429 -9.95183 -16.1414 -42.5139 80.7106 -44.5478 84.1162 -236.751 PRESSAVG: 34400 -70.7046 14.2616 -1.5649 -64.655 -12.567 50.3087 -44.8576 -8.63956 -58.4443 GPRESSAVG: 34400 -65.8124 21.3078 -4.27789 -63.8549 -17.8572 52.0586 -48.5252 -7.65057 -60.1098 TIMING: 34400 CPU: 107.818, 0.00307248/step Wall: 107.818, 0.00307248/step, 0.397374 hours remaining, 234.957031 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: 34400 3907.4944 20519.6746 14964.6498 244.7226 -202367.0586 2753.0833 111.2279 0.0000 51799.6101 -108066.5961 297.6931 -159866.2062 -107703.6917 299.1922 -103.8121 -81.6747 768446.7036 -47.2386 -47.9265 PRESSURE: 34440 -90.1673 -74.124 88.1724 -130.718 -68.1434 -53.7285 92.7745 -55.6004 100.31 GPRESSURE: 34440 -83.1411 -56.5057 72.8238 -114.886 -117.782 -70.5448 107.186 -58.2818 213.557 PRESSAVG: 34440 18.6513 -82.6009 46.7085 -146.861 -60.5191 53.3851 29.682 38.6076 -23.5372 GPRESSAVG: 34440 15.3877 -89.438 50.347 -147.046 -55.4572 51.36 38.9598 37.6834 -25.3206 TIMING: 34440 CPU: 107.94, 0.00306023/step Wall: 107.94, 0.00306023/step, 0.395756 hours remaining, 234.957031 MB of memory in use. ENERGY: 34440 3956.2255 20436.4887 15038.7367 246.6441 -202697.0094 2784.6561 112.7664 0.0000 52062.1856 -108059.3064 299.2021 -160121.4920 -107701.7293 298.4012 -19.3337 4.2113 767422.4047 -21.8017 -21.7967 PRESSURE: 34480 327.557 257.611 19.9478 219.881 278.205 -183.692 51.3991 -192.032 -122.05 GPRESSURE: 34480 340.851 274.36 83.7272 196.682 326.494 -104.29 63.4597 -228.629 -89.6778 PRESSAVG: 34480 -68.7797 32.662 53.9147 -20.8521 49.336 102.044 84.3344 92.7211 35.319 GPRESSAVG: 34480 -72.4175 27.9249 55.3062 -17.4103 49.503 104.891 83.2208 80.6119 37.959 TIMING: 34480 CPU: 108.063, 0.00305991/step Wall: 108.063, 0.00305991/step, 0.395681 hours remaining, 234.957031 MB of memory in use. ENERGY: 34480 4035.5663 20609.1553 15008.3698 244.8536 -203155.5158 3265.9960 119.5460 0.0000 51853.1183 -108018.9105 298.0006 -159872.0288 -107666.1751 299.0068 161.2373 192.5559 765522.8137 5.2918 5.0148 PRESSURE: 34520 53.8719 -57.8868 -1.06361 -52.2953 115.162 -120.823 12.5672 -119.883 164.639 GPRESSURE: 34520 160.928 36.4938 -13.5024 -105.269 103.831 -135.128 4.63268 -52.7435 144.747 PRESSAVG: 34520 105.338 57.2609 -101.284 47.3054 -42.7041 -146.76 -83.8557 -152.492 13.4034 GPRESSAVG: 34520 109.139 50.8643 -104.136 48.121 -48.8757 -152.354 -79.2238 -131.983 15.8546 TIMING: 34520 CPU: 108.185, 0.003063/step Wall: 108.185, 0.003063/step, 0.396045 hours remaining, 234.957031 MB of memory in use. ENERGY: 34520 3976.9693 20516.8559 15034.3844 240.3096 -202985.0626 3049.8000 108.3735 0.0000 52066.9022 -107991.4677 299.2292 -160058.3699 -107627.5130 299.5194 111.2242 136.5023 765075.4109 25.3456 25.3728 PRESSURE: 34560 -211.604 329.379 -64.4328 327.203 48.7529 -21.2239 -35.6662 2.17287 101.854 GPRESSURE: 34560 -166.578 248.572 -7.96406 293.984 109.11 1.52059 -102.918 72.2447 99.4842 PRESSAVG: 34560 29.4616 -23.9127 -134.018 -19.9292 48.1125 77.8809 -109.743 95.6228 -47.0401 GPRESSAVG: 34560 29.7192 -5.35673 -135.236 -25.0284 47.7431 76.8223 -116.292 86.0277 -47.2221 TIMING: 34560 CPU: 108.308, 0.0030617/step Wall: 108.308, 0.0030617/step, 0.395844 hours remaining, 234.957031 MB of memory in use. ENERGY: 34560 3998.3857 20466.6265 15001.2871 241.3894 -202630.2363 2669.7244 108.9215 0.0000 52090.9131 -108052.9887 299.3672 -160143.9018 -107700.1607 298.9877 -20.3324 14.0056 764306.3039 10.1780 10.0801 PRESSURE: 34600 -0.597749 61.456 -93.9206 82.3376 184.956 -189.935 -42.1626 -201.531 -87.0604 GPRESSURE: 34600 -47.0884 87.6282 -131.182 95.7961 237.476 -59.683 -44.7089 -88.9421 -14.2897 PRESSAVG: 34600 -19.2229 -33.1735 -20.7246 -18.992 -34.6976 42.6482 21.2273 41.201 56.0575 GPRESSAVG: 34600 -23.4343 -49.9665 -15.0454 -6.80315 -22.6208 43.6967 17.5167 37.9887 48.0445 TIMING: 34600 CPU: 108.43, 0.00306699/step Wall: 108.43, 0.00306699/step, 0.396494 hours remaining, 234.957031 MB of memory in use. ENERGY: 34600 3960.7457 20559.1951 15013.1445 242.7870 -202918.6369 2882.5984 104.9641 0.0000 52127.2277 -108027.9744 299.5759 -160155.2021 -107674.9922 299.0046 32.4327 58.6994 764061.2083 0.7123 0.6631 PRESSURE: 34640 -27.4784 171.398 -107.67 125.134 -158.245 271.476 -114.27 228.092 327.335 GPRESSURE: 34640 -95.17 65.4812 -82.2526 59.7105 -14.0925 209.838 -187.029 265.56 336.534 PRESSAVG: 34640 -90.0975 -59.1324 -126.185 -72.9599 42.9233 -54.1206 -106.849 -84.661 -51.1857 GPRESSAVG: 34640 -88.7712 -50.9699 -131.671 -82.3581 33.9777 -43.0508 -97.8749 -85.9434 -44.2377 TIMING: 34640 CPU: 108.554, 0.00308236/step Wall: 108.554, 0.00308236/step, 0.398447 hours remaining, 234.957031 MB of memory in use. ENERGY: 34640 4029.3046 20431.0731 14973.8345 261.4018 -202983.1105 3000.6552 108.3098 0.0000 52044.1981 -108134.3334 299.0987 -160178.5315 -107781.8962 299.2993 47.2040 75.7573 764774.5044 -32.7866 -33.0104 PRESSURE: 34680 250.232 -105.235 -99.8879 -143.804 214.816 -194.138 -96.4362 -238.342 -160.074 GPRESSURE: 34680 285.56 -120.716 -75.2437 -116.204 196.855 -200.871 -7.65133 -195.488 -80.3934 PRESSAVG: 34680 -44.6707 -39.8601 -191.058 -80.5937 53.7304 -31.1005 -196.531 -68.0804 -64.8254 GPRESSAVG: 34680 -43.6746 -32.7196 -189.526 -80.5603 58.5147 -37.089 -203.826 -61.9358 -67.5791 TIMING: 34680 CPU: 108.676, 0.00307119/step Wall: 108.676, 0.00307119/step, 0.396968 hours remaining, 234.957031 MB of memory in use. ENERGY: 34680 4010.6971 20461.5229 15054.9490 230.5176 -202664.5024 3004.2102 112.9235 0.0000 51735.9574 -108053.7247 297.3273 -159789.6821 -107704.8180 298.4830 101.6579 134.0074 764808.9164 -18.5886 -17.5797 PRESSURE: 34720 -110.406 106.38 130.495 131.322 -267.563 137.737 144.971 140.75 237.993 GPRESSURE: 34720 -56.8043 100.791 153.319 146.049 -271.022 170.198 34.0053 -80.5404 266.496 PRESSAVG: 34720 -7.48683 20.1135 62.3018 7.26663 83.0802 -16.6583 82.5849 -48.136 52.7594 GPRESSAVG: 34720 -8.71722 10.4851 66.5403 6.94192 80.5307 -14.9075 80.4925 -60.9619 53.8938 TIMING: 34720 CPU: 108.799, 0.00306018/step Wall: 108.799, 0.00306018/step, 0.395511 hours remaining, 234.957031 MB of memory in use. ENERGY: 34720 4045.3423 20287.4286 15040.6010 233.4484 -202430.6244 2709.1513 110.0629 0.0000 51887.7157 -108116.8743 298.1994 -160004.5900 -107757.1033 297.8386 -46.6588 -20.4436 765607.0194 42.7843 41.9024 PRESSURE: 34760 -264.994 -77.1081 -43.3198 21.4605 48.2662 -53.4165 -93.0439 -18.8189 -552.879 GPRESSURE: 34760 -201.645 -66.5883 -15.9005 78.5605 108.637 -94.3184 53.0221 -27.0011 -593.673 PRESSAVG: 34760 -38.3057 -93.5866 14.7774 -25.3947 25.3226 -17.7865 -12.778 2.83748 -19.3421 GPRESSAVG: 34760 -35.8865 -97.5581 9.22254 -17.7136 22.9425 -23.0737 0.631785 8.36816 -18.1411 TIMING: 34760 CPU: 108.923, 0.00310093/step Wall: 108.923, 0.00310093/step, 0.400743 hours remaining, 234.957031 MB of memory in use. ENERGY: 34760 4013.9887 20382.9245 15031.6003 256.1230 -202334.3622 2571.8117 119.1812 0.0000 51903.6696 -108055.0632 298.2911 -159958.7328 -107703.9735 298.5599 -256.5356 -228.8938 765300.4014 -10.7751 -10.3617 PRESSURE: 34800 322.117 -47.4281 53.1091 64.3647 -188.817 246.348 56.7133 309.283 -479.455 GPRESSURE: 34800 351.222 -109.168 -30.5998 34.747 -238.146 130.947 -57.8008 273.549 -383.339 PRESSAVG: 34800 78.7549 -136.996 27.1405 -29.4423 84.6836 -14.7419 6.73132 37.4185 -50.1099 GPRESSAVG: 34800 78.2025 -131.944 27.5531 -38.9055 83.7326 -11.8914 2.85599 45.3537 -49.2697 TIMING: 34800 CPU: 109.046, 0.00308946/step Wall: 109.046, 0.00308946/step, 0.399227 hours remaining, 234.957031 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: 34800 3994.7961 20389.4024 15077.6433 254.8022 -203003.8666 2926.0804 120.2888 0.0000 52224.9181 -108015.9353 300.1373 -160240.8534 -107650.8257 298.7694 -115.3851 -90.0877 764398.2357 37.7762 37.5551 PRESSURE: 34840 221.457 -159.304 -35.2037 -106.411 65.7889 62.1209 17.9842 38.3428 138.23 GPRESSURE: 34840 221.714 -259.968 54.6598 -56.2262 76.2772 -75.2515 4.55522 50.558 206.652 PRESSAVG: 34840 121.605 -127.336 41.6996 -33.5649 -81.2649 44.9641 75.7118 54.279 -10.7143 GPRESSAVG: 34840 114.952 -124.17 42.0232 -35.4268 -73.3773 51.8583 70.4953 47.7077 -13.0702 TIMING: 34840 CPU: 109.17, 0.00308706/step Wall: 109.17, 0.00308706/step, 0.398883 hours remaining, 234.957031 MB of memory in use. ENERGY: 34840 4018.5538 20285.8075 15054.3156 235.6134 -202814.0095 3056.3138 113.8979 0.0000 51970.0794 -108079.4281 298.6728 -160049.5074 -107715.9503 298.9759 141.8250 168.2144 764660.9541 9.8751 9.5017 PRESSURE: 34880 127.014 -129.356 55.4221 -138.825 87.0118 -39.1027 79.4585 -116.42 122.744 GPRESSURE: 34880 116.505 -60.7557 -16.3811 -128.489 123.527 -17.6784 128.075 -120.739 172.724 PRESSAVG: 34880 190.736 -11.349 49.7792 7.29297 -41.0635 -15.6451 85.3254 -57.8405 -9.33693 GPRESSAVG: 34880 196.665 -8.09196 53.4846 7.98409 -46.0192 -24.2599 88.1753 -51.085 -8.37904 TIMING: 34880 CPU: 109.294, 0.00310823/step Wall: 109.294, 0.00310822/step, 0.401582 hours remaining, 234.957031 MB of memory in use. ENERGY: 34880 3970.7113 20373.4877 15031.5180 253.8838 -202958.7766 3055.1678 108.6573 0.0000 52071.1537 -108094.1970 299.2536 -160165.3507 -107734.3017 299.0609 112.2565 137.5852 764916.8869 46.7786 47.4223 PRESSURE: 34920 -290.83 152.874 -182.012 65.6437 -87.9897 35.2137 -148.123 -33.8789 188.491 GPRESSURE: 34920 -230.691 -28.2879 -134.668 4.17866 -41.4028 -11.347 -142.015 -24.8452 172.777 PRESSAVG: 34920 38.9631 52.071 -172.49 -6.76372 91.0877 41.3987 -146.722 -39.3589 -39.5636 GPRESSAVG: 34920 38.3227 48.2971 -171.232 -16.4066 90.1785 49.0795 -148.423 -30.3768 -39.4121 TIMING: 34920 CPU: 109.418, 0.00308884/step Wall: 109.418, 0.00308884/step, 0.399044 hours remaining, 234.957031 MB of memory in use. ENERGY: 34920 3911.2867 20349.5011 15002.2370 277.7599 -202810.1441 2851.4437 108.5384 0.0000 52151.4110 -108157.9662 299.7149 -160309.3772 -107796.9613 299.5092 -63.4429 -33.1055 765025.9383 30.1624 29.6964 PRESSURE: 34960 85.9094 185.641 54.6206 83.4005 390.416 -15.5694 80.6965 -49.6263 140.863 GPRESSURE: 34960 240.995 218.005 -19.5394 -14.2485 245.356 -69.6156 -108.337 7.01278 198.098 PRESSAVG: 34960 14.6638 1.27887 -57.1558 -92.9778 -68.8323 40.3983 -35.4881 -20.4981 17.9417 GPRESSAVG: 34960 20.256 -0.607695 -61.1632 -79.0666 -66.6024 33.5976 -41.4959 -29.8968 10.501 TIMING: 34960 CPU: 109.541, 0.00308108/step Wall: 109.541, 0.00308108/step, 0.398007 hours remaining, 234.957031 MB of memory in use. ENERGY: 34960 3943.1240 20329.4031 15085.5856 261.0241 -202696.9273 2892.4317 113.1610 0.0000 51923.9763 -108148.2215 298.4078 -160072.1978 -107791.8798 298.4332 205.7294 228.1499 764934.8205 -12.0756 -11.9485 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: 35000 -145.355 35.4602 139.239 3.21197 113.667 70.6879 214.952 163.119 151.618 GPRESSURE: 35000 -44.8985 6.05481 195.693 45.3997 153.953 126.672 208.87 73.7845 102.507 PRESSAVG: 35000 52.5183 49.9503 -78.0536 -20.7866 62.1182 -35.1714 -21.7266 -9.4377 89.3817 GPRESSAVG: 35000 45.2976 43.4825 -78.0621 -17.7779 62.0167 -37.0816 -13.1701 -18.9977 96.6598 TIMING: 35000 CPU: 109.683, 0.00355144/step Wall: 109.683, 0.00355144/step, 0.458727 hours remaining, 234.957031 MB of memory in use. ENERGY: 35000 3960.5962 20394.6762 15060.3547 237.3457 -202830.1540 2980.4207 111.8835 0.0000 52035.4263 -108049.4508 299.0483 -160084.8771 -107689.1311 298.7143 39.9769 70.5208 764841.6864 68.0061 67.9914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 PRESSURE: 35040 -140.472 -311.288 -363.742 -278.175 -164.22 -246.726 -288.558 -74.5203 -150.128 GPRESSURE: 35040 -157.204 -196.762 -300.419 -418.372 -133.253 -200.351 -203.333 12.7631 -81.0501 PRESSAVG: 35040 8.7143 3.24736 -97.8858 4.56279 -73.5369 -122.03 -15.7222 23.2999 -45.5973 GPRESSAVG: 35040 11.0021 9.66475 -91.147 0.473361 -70.9819 -117.576 -9.89666 37.2666 -50.0929 TIMING: 35040 CPU: 109.807, 0.00308672/step Wall: 109.807, 0.00308672/step, 0.398667 hours remaining, 234.957031 MB of memory in use. ENERGY: 35040 3985.1650 20536.2329 15020.8470 250.0619 -202599.2532 2691.9363 121.2655 0.0000 51935.5926 -108058.1519 298.4746 -159993.7445 -107707.1447 298.5548 -151.6067 -123.8359 766046.8683 -36.8066 -36.6909 PRESSURE: 35080 -128.479 85.5512 -161.519 124.703 -40.243 218.401 -99.333 332.388 134.98 GPRESSURE: 35080 -12.6355 4.57578 -156.281 128.188 -50.7844 159.741 -196.928 273.336 111.411 PRESSAVG: 35080 -43.5979 -69.1505 -58.7075 -20.9231 21.9453 -180.138 7.95285 -26.4712 -96.9268 GPRESSAVG: 35080 -46.4843 -69.3769 -57.4495 -27.1307 23.8465 -171.609 -3.69816 -35.1143 -96.3139 TIMING: 35080 CPU: 109.929, 0.00306358/step Wall: 109.929, 0.00306359/step, 0.395645 hours remaining, 234.957031 MB of memory in use. ENERGY: 35080 3955.6887 20449.8558 15053.0251 269.9705 -202733.4908 2865.0721 122.3605 0.0000 51943.0829 -108074.4352 298.5176 -160017.5181 -107712.5836 298.7895 -11.2473 15.9971 766211.1456 -39.5265 -39.6505 PRESSURE: 35120 379.297 -110.7 -139.678 -111.736 -55.0203 -42.574 -90.6606 -34.5047 -326.906 GPRESSURE: 35120 346.082 -64.2528 -215.627 -43.2488 32.317 101.576 -37.3329 -32.3134 -293.907 PRESSAVG: 35120 73.5265 -70.7377 -74.3797 -50.1815 -32.6157 28.9569 -16.345 87.9601 -14.6729 GPRESSAVG: 35120 75.2666 -69.2713 -76.6441 -45.9805 -38.8017 21.6442 -9.26224 90.493 -10.2743 TIMING: 35120 CPU: 110.053, 0.00310358/step Wall: 110.053, 0.00310358/step, 0.400776 hours remaining, 234.957031 MB of memory in use. ENERGY: 35120 3983.2149 20508.8711 15039.3958 231.7092 -202759.9023 2884.3573 113.8548 0.0000 51978.0799 -108020.4193 298.7187 -159998.4992 -107661.2415 298.4084 -0.8766 28.1641 765158.0509 8.7460 8.7302 PRESSURE: 35160 11.0231 82.7529 -128.687 65.301 -123.569 137.904 -93.634 34.4092 -147.715 GPRESSURE: 35160 17.3038 -47.0456 -74.2036 171.037 -77.8407 90.2457 -142.525 97.0094 -118.412 PRESSAVG: 35160 -64.7696 -1.18765 -17.8101 -10.5093 -113.312 18.4398 20.3001 -44.6535 34.7214 GPRESSAVG: 35160 -58.9884 -3.33457 -23.2141 -6.79095 -108.808 16.5109 17.71 -45.2467 24.7365 TIMING: 35160 CPU: 110.177, 0.00309945/step Wall: 110.177, 0.00309945/step, 0.400208 hours remaining, 234.957031 MB of memory in use. ENERGY: 35160 3957.0686 20468.7105 15039.6271 234.9947 -202389.0446 2561.5975 108.2540 0.0000 51915.0591 -108103.7332 298.3566 -160018.7923 -107745.6533 298.6526 -86.7534 -59.6498 765094.2676 -47.7866 -47.6867 PRESSURE: 35200 -50.4479 -63.524 -72.5631 -107.284 -135.446 4.81655 -110.712 -77.6994 -13.7537 GPRESSURE: 35200 -9.54259 -1.49867 -27.6251 -160.782 -154.228 50.7073 -334.158 -24.3985 36.2444 PRESSAVG: 35200 45.0936 -39.9279 20.9219 -73.0811 -38.5581 88.1834 32.5426 -11.0955 37.2099 GPRESSAVG: 35200 40.5372 -33.7206 20.7409 -78.1278 -42.4485 85.2849 31.832 -7.01657 45.8754 TIMING: 35200 CPU: 110.3, 0.00307312/step Wall: 110.3, 0.00307312/step, 0.396774 hours remaining, 234.957031 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: 35200 3936.8706 20499.1783 15087.6193 237.0558 -202626.6480 2685.7482 108.7830 0.0000 52009.4213 -108061.9713 298.8989 -160071.3926 -107701.5801 298.5848 -66.5493 -42.5087 765056.8977 14.5818 14.6547 PRESSURE: 35240 -224.06 -123.305 0.560521 -123.639 -253.992 163.284 -136.87 157.155 -253.491 GPRESSURE: 35240 -139.629 -128.377 -40.4409 -7.58931 -265.009 73.1922 -168.724 86.8188 -238.397 PRESSAVG: 35240 19.7545 25.3424 -37.096 -0.491405 -45.5408 74.0093 -141.172 28.6367 -29.5488 GPRESSAVG: 35240 18.4989 25.6709 -39.3048 -5.67757 -43.8938 66.4651 -143.388 21.7121 -30.807 TIMING: 35240 CPU: 110.423, 0.00308345/step Wall: 110.423, 0.00308345/step, 0.398073 hours remaining, 234.957031 MB of memory in use. ENERGY: 35240 3946.6456 20591.9128 15046.3567 256.5706 -202386.5906 2704.8415 108.3690 0.0000 51564.7306 -108167.1639 296.3432 -159731.8945 -107801.1060 298.1654 -243.8474 -214.3446 767308.8399 -18.4451 -18.7340 PRESSURE: 35280 -38.1843 -92.7137 142.824 -80.599 238.59 133.634 6.7659 209.528 133.728 GPRESSURE: 35280 39.0821 -82.9957 141.835 -213.081 248.171 73.0538 111.515 312.874 112.46 PRESSAVG: 35280 -47.046 -41.3465 31.8138 -42.0585 -82.714 88.2434 -100.665 120.346 27.4573 GPRESSAVG: 35280 -48.5778 -47.81 35.9614 -42.7674 -78.3697 95.1357 -105.057 128.199 26.0731 TIMING: 35280 CPU: 110.546, 0.00307469/step Wall: 110.546, 0.00307469/step, 0.396908 hours remaining, 234.957031 MB of memory in use. ENERGY: 35280 3866.1229 20326.6207 15064.7427 244.1194 -202978.9885 3073.6348 112.1486 0.0000 52185.2022 -108106.3972 299.9091 -160291.5994 -107741.4473 298.0175 111.3780 133.2375 765934.0585 -34.1009 -33.6248 PRESSURE: 35320 139.076 6.78887 236.894 14.2866 66.3481 283.583 169.675 402.217 -13.254 GPRESSURE: 35320 127.356 117.592 282.773 35.8535 67.5251 217.12 153.29 480.823 94.2698 PRESSAVG: 35320 -16.1723 -107.941 48.3732 -91.7834 -35.5571 110.712 -54.5424 214.759 -105.612 GPRESSAVG: 35320 -16.4531 -100.096 54.2049 -85.1681 -39.8601 115.224 -48.4039 206.591 -102.734 TIMING: 35320 CPU: 110.67, 0.00309478/step Wall: 110.67, 0.00309478/step, 0.399468 hours remaining, 234.957031 MB of memory in use. ENERGY: 35320 3964.2144 20412.8386 15057.8108 242.1630 -202975.5105 3004.4560 103.3125 0.0000 52094.2822 -108096.4331 299.3866 -160190.7153 -107721.3467 298.8113 64.0568 96.3835 765690.8798 -52.4470 -53.0156 PRESSURE: 35360 131.236 -39.6781 113.072 -8.93385 339.114 -17.3375 52.8503 86.2309 -127.473 GPRESSURE: 35360 113.804 -66.3508 169.522 -130.069 371.4 -15.0338 -114.843 144.987 -69.6928 PRESSAVG: 35360 93.3738 -26.9595 -35.85 -5.68904 -3.6072 100.773 -94.8273 220.031 17.9021 GPRESSAVG: 35360 92.9974 -24.2527 -40.1768 -6.16666 -3.77706 99.0621 -100.649 227.27 17.8757 TIMING: 35360 CPU: 110.794, 0.00308237/step Wall: 110.794, 0.00308237/step, 0.397831 hours remaining, 234.957031 MB of memory in use. ENERGY: 35360 3941.9585 20598.9823 14973.6504 253.1939 -202925.2698 3009.7926 108.0668 0.0000 52040.8121 -107998.8131 299.0793 -160039.6252 -107642.2418 299.1664 114.2924 138.5037 765308.9590 35.8896 35.6987 PRESSURE: 35400 -58.564 -246.148 -24.8637 -235.768 94.7408 134.655 -13.2754 115.571 323.733 GPRESSURE: 35400 -36.5365 -202.666 -2.46122 -193.439 104.244 43.9322 -103.625 25.4262 383.559 PRESSAVG: 35400 0.799984 -106.411 85.9931 -74.2595 -15.0628 -32.4681 54.9726 6.51491 -16.1655 GPRESSAVG: 35400 4.78476 -109.422 87.2608 -78.7558 -14.1305 -28.0427 62.0128 2.93989 -19.5092 TIMING: 35400 CPU: 110.917, 0.00309569/step Wall: 110.917, 0.00309569/step, 0.399517 hours remaining, 234.957031 MB of memory in use. ENERGY: 35400 3964.6508 20495.8447 15040.9243 257.0815 -202925.2707 2996.5943 106.0913 0.0000 52024.2226 -108039.8611 298.9839 -160064.0837 -107677.4670 298.4633 119.9700 150.4220 764646.1526 -10.1428 -9.6183 PRESSURE: 35440 -13.0216 56.9552 78.497 45.5163 -239.266 86.9362 142.364 19.1072 -242.464 GPRESSURE: 35440 -57.4702 -55.6561 17.8504 -48.8002 -119.705 118.797 133.766 186.437 -257.049 PRESSAVG: 35440 -20.291 -65.5868 31.1483 -71.6357 17.3447 -17.1883 70.499 -64.8995 -79.9524 GPRESSAVG: 35440 -18.3418 -59.2863 34.3636 -62.731 21.1361 -20.0077 66.9333 -68.1913 -84.5349 TIMING: 35440 CPU: 111.041, 0.00308979/step Wall: 111.041, 0.00308979/step, 0.39872 hours remaining, 234.957031 MB of memory in use. ENERGY: 35440 4012.7183 20405.5341 15046.7180 257.3294 -202365.2598 2636.9507 116.7238 0.0000 51893.8812 -107995.4044 298.2348 -159889.2856 -107637.6797 298.7247 -164.9173 -144.7414 766513.2327 -27.6329 -27.2469 PRESSURE: 35480 -186.688 -12.4028 -146.484 -41.0006 -207.128 1.1479 -118.991 -116.13 -303.968 GPRESSURE: 35480 -132.317 7.71835 -117.72 22.4722 -170.884 -110.627 -185.292 -92.1129 -306.11 PRESSAVG: 35480 123.015 -34.0615 -3.13079 -47.8934 -23.7152 24.7444 58.8004 -72.4676 -7.01262 GPRESSAVG: 35480 127.506 -49.7616 -9.76107 -40.5864 -23.8925 18.4547 59.7372 -70.0195 -11.3556 TIMING: 35480 CPU: 111.164, 0.00308247/step Wall: 111.164, 0.00308247/step, 0.397741 hours remaining, 234.957031 MB of memory in use. ENERGY: 35480 4035.3477 20386.7306 15093.8341 233.9820 -202636.3860 2717.3113 119.9407 0.0000 52037.0857 -108012.1539 299.0578 -160049.2395 -107661.2058 298.3458 -232.5946 -203.1035 766595.9864 30.7625 30.7527 PRESSURE: 35520 175.25 56.658 24.9438 37.8036 -72.3582 23.1336 -53.2462 -70.1536 -123.894 GPRESSURE: 35520 170.058 79.4784 -20.9389 -83.898 -63.0224 152.283 -111.542 -78.9128 -49.9247 PRESSAVG: 35520 77.7167 25.4784 48.9409 -9.2669 -52.5494 68.6872 15.9315 -41.4507 42.569 GPRESSAVG: 35520 70.7989 36.7874 49.0437 -16.0562 -53.2142 70.9391 16.9219 -34.5297 49.9486 TIMING: 35520 CPU: 111.286, 0.00305325/step Wall: 111.286, 0.00305325/step, 0.393937 hours remaining, 234.957031 MB of memory in use. ENERGY: 35520 3876.4089 20510.4977 15084.8384 224.0664 -202941.1095 3068.7898 114.5193 0.0000 52023.2843 -108038.7047 298.9785 -160061.9890 -107664.5307 298.7661 -7.0007 19.0370 766481.4621 22.5787 22.5111 PRESSURE: 35560 -39.1963 -353.673 232.186 -354.796 49.6662 -28.08 145.263 15.473 231.358 GPRESSURE: 35560 -38.9553 -285.966 191.731 -341.298 84.4896 -33.0118 160.97 -57.2608 287.443 PRESSAVG: 35560 81.3566 3.29959 47.8968 -2.85485 -69.5621 74.8239 -37.1972 55.6261 -25.5873 GPRESSAVG: 35560 87.548 -0.0743326 48.7638 -9.25039 -71.852 78.8545 -33.0441 39.2938 -29.7203 TIMING: 35560 CPU: 111.41, 0.00309986/step Wall: 111.41, 0.00309986/step, 0.399917 hours remaining, 234.957031 MB of memory in use. ENERGY: 35560 3967.9135 20697.2120 15082.2994 252.2836 -203015.8887 3089.0455 113.2820 0.0000 51898.4751 -107915.3777 298.2612 -159813.8528 -107561.1785 298.9361 80.6092 110.9925 765137.4318 -4.5976 -4.6748 PRESSURE: 35600 68.9647 113.68 -146.681 105.583 53.8255 132.862 -176.868 181.823 131.418 GPRESSURE: 35600 91.1575 40.0906 -42.4407 15.1094 142.048 143.326 -176.146 150.474 114.546 PRESSAVG: 35600 -26.7002 -84.5428 78.9375 -96.0004 -105.567 -50.1164 22.0521 0.176145 61.2032 GPRESSAVG: 35600 -30.5523 -85.9402 78.5128 -79.6319 -105.87 -52.6365 23.1133 16.239 66.5689 TIMING: 35600 CPU: 111.533, 0.00306265/step Wall: 111.533, 0.00306265/step, 0.395081 hours remaining, 234.957031 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: 35600 3974.9495 20547.9286 14994.0242 258.6187 -202897.9227 3091.8412 110.7535 0.0000 52004.8132 -107914.9938 298.8724 -159919.8070 -107560.7158 298.5619 84.7360 115.9173 766334.2380 -23.6880 -23.2845 PRESSURE: 35640 -45.3786 17.0989 -118.76 5.15846 298.865 -267.379 -135.077 -228.634 332.577 GPRESSURE: 35640 71.5788 103.454 -196.497 -46.5022 350.001 -302.336 -88.2817 -252.386 234.199 PRESSAVG: 35640 5.31321 36.6897 135.691 26.2625 139.221 -63.2323 107.959 -19.9001 6.12837 GPRESSAVG: 35640 7.02241 29.0572 144.061 12.3823 140.239 -73.2852 100.737 -31.1349 3.22435 TIMING: 35640 CPU: 111.655, 0.00305257/step Wall: 111.655, 0.00305256/step, 0.393747 hours remaining, 234.957031 MB of memory in use. ENERGY: 35640 3941.9289 20554.6453 15059.0971 228.8507 -202978.4153 3178.4857 113.1657 0.0000 52152.0940 -107750.1478 299.7188 -159902.2418 -107375.5186 299.1787 195.3543 218.5929 766385.4027 50.2210 50.1619 PRESSURE: 35680 332.446 -106.923 -106.092 -93.6827 213.019 69.0685 -108.624 113.153 22.7619 GPRESSURE: 35680 291.655 93.7108 -225.417 -33.9649 266.405 90.5176 -154.775 47.2059 92.2305 PRESSAVG: 35680 -99.6902 2.05245 -97.1543 0.8017 49.2313 -99.4734 -113.02 -65.0461 41.2504 GPRESSAVG: 35680 -105.995 9.38595 -104.7 3.51478 56.4226 -92.2539 -109.836 -53.4756 39.1219 TIMING: 35680 CPU: 111.777, 0.00306086/step Wall: 111.777, 0.00306086/step, 0.394784 hours remaining, 234.957031 MB of memory in use. ENERGY: 35680 3944.4348 20506.0538 15047.4168 238.9581 -202600.3295 2910.3237 113.9203 0.0000 52128.2864 -107710.9356 299.5820 -159839.2220 -107359.0329 299.5342 189.4091 216.7636 767326.0496 -3.0695 -3.4836 PRESSURE: 35720 -158.391 -92.9336 -81.8099 -20.0075 -79.034 -168.556 -42.6392 -138.159 103.607 GPRESSURE: 35720 -58.1787 -58.6438 -7.06167 -103.156 -129.036 -235.696 86.4537 -71.1556 129.284 PRESSAVG: 35720 19.1429 -99.9316 -49.7583 -51.9803 -7.22688 -8.86733 -24.3385 33.4047 14.9205 GPRESSAVG: 35720 22.6678 -99.1331 -47.0413 -47.8826 -16.5215 -7.98526 -23.8169 23.0334 19.9455 TIMING: 35720 CPU: 111.899, 0.00304287/step Wall: 111.899, 0.00304287/step, 0.392429 hours remaining, 234.957031 MB of memory in use. ENERGY: 35720 4094.2359 20387.9918 15030.6170 235.3868 -202886.8219 3138.7663 119.1743 0.0000 52063.2361 -107817.4139 299.2081 -159880.6499 -107455.3415 299.4943 -44.6063 -19.3100 766903.8064 8.9455 8.6973 PRESSURE: 35760 -67.582 -131.892 -80.4539 -66.2881 -268.881 -82.084 -46.5934 -102.832 20.7852 GPRESSURE: 35760 -60.6222 -91.5521 -150.469 -49.3179 -189.153 24.1944 -111.148 -23.3044 -9.06099 PRESSAVG: 35760 9.2339 -78.5977 -96.0949 -7.69853 -17.5506 35.5565 -49.5376 41.1104 30.7426 GPRESSAVG: 35760 5.57953 -78.8305 -95.1485 -6.41679 -9.3149 36.4306 -50.3299 45.7341 26.7219 TIMING: 35760 CPU: 112.023, 0.00308435/step Wall: 112.023, 0.00308435/step, 0.397744 hours remaining, 234.957031 MB of memory in use. ENERGY: 35760 3967.0238 20488.6687 15040.5207 247.9397 -202203.4855 2544.0133 129.4509 0.0000 52068.7496 -107717.1188 299.2398 -159785.8683 -107350.0011 298.5783 -105.2260 -86.2786 768701.2072 7.4753 7.6622 PRESSURE: 35800 -239.42 151.174 1.05193 180.583 -23.0761 2.47784 -8.36987 -0.111715 -146.791 GPRESSURE: 35800 -176.116 151.526 -39.2793 90.729 28.39 17.1961 -50.1952 -127.005 -181.733 PRESSAVG: 35800 -5.72956 -24.5367 -46.8112 15.2724 67.9348 -73.1911 -37.2832 -86.1687 7.72985 GPRESSAVG: 35800 1.75959 -24.1127 -53.1571 -2.12923 55.9849 -64.1952 -43.7915 -96.6448 10.5003 TIMING: 35800 CPU: 112.145, 0.00307001/step Wall: 112.145, 0.00307001/step, 0.39586 hours remaining, 234.957031 MB of memory in use. ENERGY: 35800 4044.1009 20433.6104 15002.2305 266.4698 -202630.8267 2884.9890 119.7302 0.0000 52020.1302 -107859.5658 298.9604 -159879.6960 -107493.1968 299.5594 -136.4290 -109.8198 768440.1595 23.3117 22.7482 PRESSURE: 35840 -100.653 113.299 -164.937 88.5576 -205.503 -28.117 -154.621 -31.1633 -141.969 GPRESSURE: 35840 -67.6216 242.147 -178.989 94.3912 -171.118 -77.045 11.3001 -77.1509 -135.614 PRESSAVG: 35840 4.09826 55.7932 18.7582 66.4371 -6.0838 -93.6682 12.4404 -89.3255 4.58938 GPRESSAVG: 35840 -0.00272193 55.3554 21.4713 76.789 -0.0434064 -99.4563 15.3622 -85.3596 4.52985 TIMING: 35840 CPU: 112.268, 0.00307204/step Wall: 112.268, 0.00307204/step, 0.396088 hours remaining, 234.957031 MB of memory in use. ENERGY: 35840 3984.1378 20380.6480 15026.5255 253.1161 -202229.2798 2529.9075 104.9198 0.0000 52121.0327 -107828.9925 299.5403 -159950.0251 -107470.2565 298.9344 -149.3746 -124.7846 767754.7426 0.8679 1.4946 PRESSURE: 35880 353.505 73.6601 -88.5305 13.3182 40.9216 -74.7244 -55.8606 -86.9777 -543.05 GPRESSURE: 35880 352.926 52.2614 -70.6351 6.17426 47.0701 -59.8671 -111.644 -60.798 -467.148 PRESSAVG: 35880 -102.271 77.5603 -67.9754 35.6084 102.754 -37.5977 -48.8134 -53.8632 73.9135 GPRESSAVG: 35880 -109.25 84.1342 -63.8727 30.6094 103.812 -48.3492 -56.5653 -42.1894 79.7541 TIMING: 35880 CPU: 112.391, 0.00306623/step Wall: 112.391, 0.00306623/step, 0.395306 hours remaining, 234.957031 MB of memory in use. ENERGY: 35880 4043.7535 20385.9835 15095.1447 248.4575 -202719.2761 2875.5451 108.7295 0.0000 52113.1397 -107848.5228 299.4949 -159961.6625 -107490.6675 299.5987 -49.5410 -22.3842 766090.3525 24.7989 24.7718 PRESSURE: 35920 188.322 63.7785 8.48012 -26.6452 -139.549 342.94 29.9105 294.713 159.828 GPRESSURE: 35920 246.643 62.9646 8.82466 16.8421 -113.09 350.479 65.9932 125.686 136.123 PRESSAVG: 35920 8.25556 50.581 -30.1135 -32.6245 -26.616 -94.2081 4.92455 -131.368 43.8284 GPRESSAVG: 35920 16.6681 44.0092 -28.7867 -30.4386 -27.2907 -92.2393 9.58349 -137.848 35.8476 TIMING: 35920 CPU: 112.515, 0.00309219/step Wall: 112.515, 0.00309218/step, 0.398617 hours remaining, 234.957031 MB of memory in use. ENERGY: 35920 4002.1281 20385.1238 15090.7446 244.2570 -202618.2828 2705.1994 104.5010 0.0000 52205.5384 -107880.7904 300.0259 -160086.3288 -107515.2483 299.4935 69.5338 89.8920 766758.2236 8.4893 8.4083 PRESSURE: 35960 -33.3715 -48.3516 41.0207 -103.935 -186.484 -2.03604 59.8456 -30.5561 -282.533 GPRESSURE: 35960 -46.6045 -17.7159 -36.3805 8.48686 -175.955 -29.4219 58.844 -139.519 -212.547 PRESSAVG: 35960 40.0642 43.7648 40.3972 -27.1777 23.4625 -106.598 52.5438 -138.577 -26.6732 GPRESSAVG: 35960 40.5925 40.1708 31.9098 -20.0125 22.325 -101.975 52.2671 -132.097 -25.6974 TIMING: 35960 CPU: 112.638, 0.00307593/step Wall: 112.638, 0.00307594/step, 0.396488 hours remaining, 234.957031 MB of memory in use. ENERGY: 35960 4041.0872 20543.8427 15056.4688 233.6221 -203119.5762 3030.7782 108.7480 0.0000 52229.3164 -107875.7128 300.1626 -160105.0292 -107510.0839 299.7995 -167.4627 -145.0356 766273.2893 12.2845 12.4067 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 -384.344 14.0743 108.911 3.06664 -252.837 219.248 128.303 230.056 -389.576 GPRESSURE: 36000 -380.577 -151.33 106.641 45.9466 -203.105 215.045 145.442 222.213 -347.624 PRESSAVG: 36000 36.3285 -48.0972 5.49469 -91.6837 81.6028 11.4518 29.8659 2.92192 2.85068 GPRESSAVG: 36000 32.5024 -53.2756 7.52709 -88.7637 83.0683 13.3427 31.7077 -3.61878 6.39413 TIMING: 36000 CPU: 112.829, 0.00478791/step Wall: 112.829, 0.00478791/step, 0.617108 hours remaining, 234.957031 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: 36000 4038.1890 20547.1471 14985.8291 233.8305 -202762.8365 2934.5889 115.7264 0.0000 51900.7294 -108006.7961 298.2742 -159907.5255 -107641.9491 299.4209 -342.2526 -310.4356 767113.2097 40.2607 40.6549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 PRESSURE: 36040 117.007 -250.423 -81.8336 -200.65 -44.9846 -2.87253 -66.2005 16.0568 103.777 GPRESSURE: 36040 95.3742 -167.506 -36.2045 -114.208 19.6267 -26.8302 -82.8452 137.062 143.778 PRESSAVG: 36040 -47.0879 -48.4336 13.6271 -19.9421 58.5884 -4.43131 37.0878 2.73446 -1.63038 GPRESSAVG: 36040 -49.2271 -39.1082 18.3839 -33.6825 58.6221 -5.96297 42.0216 6.1891 1.72964 TIMING: 36040 CPU: 112.954, 0.00313443/step Wall: 112.954, 0.00313443/step, 0.403958 hours remaining, 234.957031 MB of memory in use. ENERGY: 36040 3946.5437 20475.4949 15102.8040 242.9818 -202791.3213 3053.3255 121.2634 0.0000 51801.0298 -108047.8783 297.7012 -159848.9081 -107683.9849 298.2485 58.5997 86.2598 767860.9200 3.2900 3.7082 PRESSURE: 36080 145.848 -161.311 120.108 -79.7966 -129.174 -240.266 82.9677 -189.005 -20.0432 GPRESSURE: 36080 262.248 -138.318 62.7706 -122.345 -35.7725 -211.479 73.3249 -132.926 -147.934 PRESSAVG: 36080 33.7486 -44.5285 56.8309 31.2417 39.1623 -71.1849 36.9065 -31.5211 -15.636 GPRESSAVG: 36080 39.5547 -38.2635 50.3624 34.8686 38.0682 -72.6283 40.6435 -26.0151 -20.8493 TIMING: 36080 CPU: 113.078, 0.00307898/step Wall: 113.078, 0.00307898/step, 0.396777 hours remaining, 234.957031 MB of memory in use. ENERGY: 36080 3976.3749 20491.4842 15041.5936 267.6762 -202984.5655 2941.5230 114.5910 0.0000 52011.8419 -108139.4809 298.9128 -160151.3228 -107775.1405 298.9660 -1.1232 26.1804 766727.4898 19.0916 18.9246 PRESSURE: 36120 -90.5073 -2.7325 308.577 41.7095 108.822 47.0839 253.55 110.404 88.9158 GPRESSURE: 36120 -65.6606 63.8927 271.72 21.2558 155.623 79.0081 226.181 11.9433 91.4195 PRESSAVG: 36120 -12.412 -53.7169 22.7233 9.13444 72.3733 34.1454 -15.9402 79.3944 11.5847 GPRESSAVG: 36120 -12.0763 -65.0576 26.4888 4.72258 73.0054 39.473 -28.2653 68.0286 11.3106 TIMING: 36120 CPU: 113.202, 0.00309737/step Wall: 113.202, 0.00309737/step, 0.399114 hours remaining, 234.957031 MB of memory in use. ENERGY: 36120 3998.1718 20514.7607 15029.0430 247.9483 -202865.3903 2923.2157 105.9860 0.0000 52003.0288 -108043.2359 298.8621 -160046.2647 -107686.4652 298.8879 35.7436 60.4608 766124.4763 23.8487 24.0799 PRESSURE: 36160 -453.296 -9.66545 76.5059 -24.9677 -351.064 -20.3476 11.4141 57.2748 174.421 GPRESSURE: 36160 -389.594 68.6627 13.3764 0.644619 -307.612 33.428 31.6083 19.5387 152.266 PRESSAVG: 36160 44.3826 -5.0922 20.8038 4.57797 50.7444 -32.5076 -45.0542 38.2735 -49.6654 GPRESSAVG: 36160 39.6041 8.24459 13.4244 5.96088 54.2996 -36.4189 -30.0844 53.6198 -48.9022 TIMING: 36160 CPU: 113.324, 0.00305414/step Wall: 113.324, 0.00305414/step, 0.393509 hours remaining, 234.957031 MB of memory in use. ENERGY: 36160 4051.9763 20474.7827 15103.7363 246.7407 -202974.5663 2979.3653 109.7726 0.0000 51985.7491 -108022.4434 298.7628 -160008.1925 -107659.5564 299.3178 -209.9798 -181.6464 767853.9885 15.1539 15.0005 PRESSURE: 36200 328.948 -5.23184 -92.4253 -24.4193 38.3622 7.19992 -174.658 71.3062 -3.52151 GPRESSURE: 36200 309.193 53.2197 -78.6275 -61.1203 13.0342 7.3163 -60.703 -1.59826 112.85 PRESSAVG: 36200 101.781 90.0099 90.8291 65.5087 -27.7874 -12.0111 16.8592 64.7114 -6.88231 GPRESSAVG: 36200 107.735 82.9137 101.97 64.7214 -30.9214 -9.03807 14.5483 45.4761 -10.5347 TIMING: 36200 CPU: 113.447, 0.00307243/step Wall: 113.447, 0.00307243/step, 0.395831 hours remaining, 234.957031 MB of memory in use. ENERGY: 36200 3979.3662 20568.5272 15165.8434 251.3114 -203339.3410 3275.7249 106.9101 0.0000 51951.4326 -108040.2253 298.5656 -159991.6578 -107690.1241 298.7332 121.2629 145.0257 765872.5380 22.3703 22.0928 PRESSURE: 36240 -100.083 -91.0746 45.2417 -91.0435 -40.2515 -40.3886 -6.99561 30.5614 32.4809 GPRESSURE: 36240 -110.157 -81.9401 81.016 -17.6235 86.0552 0.193046 22.5538 -10.1213 1.86599 PRESSAVG: 36240 -27.7532 -56.3604 142.832 -63.9864 8.76791 -2.49621 78.2644 54.8345 37.7761 GPRESSAVG: 36240 -36.4078 -61.4195 142.597 -59.4233 11.7299 -12.5567 70.9921 69.8828 44.7892 TIMING: 36240 CPU: 113.571, 0.0031205/step Wall: 113.571, 0.00312051/step, 0.401991 hours remaining, 234.957031 MB of memory in use. ENERGY: 36240 3924.4932 20478.1062 15125.4687 251.8892 -203148.0692 3159.9096 102.5193 0.0000 51997.3169 -108108.3662 298.8293 -160105.6830 -107748.5184 299.6065 -35.9510 -7.4121 766938.6455 6.2636 6.7038 PRESSURE: 36280 57.6291 -125.341 -44.1017 -91.7487 -15.7595 -111.645 -129.483 -19.1093 159.114 GPRESSURE: 36280 57.6403 -82.9131 -3.1144 -32.6966 68.2039 -143.988 -189.522 62.1233 155.816 PRESSAVG: 36280 -82.215 -43.6963 13.1379 -19.5512 19.5362 -4.26219 -72.2234 89.0676 -16.4766 GPRESSAVG: 36280 -73.2833 -44.6878 3.78471 -15.6419 20.8817 2.97061 -67.6998 79.7227 -26.3576 TIMING: 36280 CPU: 113.695, 0.0030933/step Wall: 113.695, 0.0030933/step, 0.398452 hours remaining, 234.957031 MB of memory in use. ENERGY: 36280 3975.0879 20456.8194 15078.2518 243.6899 -202998.8292 3054.9409 103.4260 0.0000 51998.8744 -108087.7390 298.8382 -160086.6134 -107721.6165 298.4969 66.9946 93.8868 766254.0488 -26.3851 -26.2531 LDB: ============= START OF LOAD BALANCING ============== 126.89 LDB: ============== END OF LOAD BALANCING =============== 126.891 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 126.892 PRESSURE: 36320 57.2341 -68.5953 -118.066 -66.3556 -213.978 -146.733 -108.984 -132.597 49.178 GPRESSURE: 36320 120.06 70.7523 -155.064 -45.5682 -175.191 -199.723 66.5776 -54.5138 49.4411 PRESSAVG: 36320 16.227 -25.0032 78.8652 -9.95787 -30.7844 -23.6967 42.988 22.853 -34.4335 GPRESSAVG: 36320 10.3022 -20.1091 82.3942 -3.24312 -34.0876 -24.7748 40.0295 28.3636 -25.093 TIMING: 36320 CPU: 113.821, 0.00314891/step Wall: 113.821, 0.00314891/step, 0.40558 hours remaining, 232.578125 MB of memory in use. ENERGY: 36320 3982.4705 20480.3486 15038.0078 250.8513 -203034.2641 3006.0516 109.6870 0.0000 52065.0799 -108101.7673 299.2187 -160166.8473 -107749.5084 298.7419 -35.8553 -1.8969 766741.4720 -16.3303 -16.2928 PRESSURE: 36360 193.359 -148.36 58.8517 -144.796 -21.7414 18.3077 79.5507 -20.9735 38.252 GPRESSURE: 36360 224.14 -105.962 52.5381 -167.107 -27.7034 82.0753 70.0633 10.8683 73.996 PRESSAVG: 36360 15.6501 -46.1004 -34.3494 -42.0217 -37.6147 -11.5038 -19.5013 -24.2883 -20.7614 GPRESSAVG: 36360 17.0178 -46.8012 -40.561 -47.2133 -38.7983 -12.8116 -11.8717 -19.5876 -22.547 TIMING: 36360 CPU: 113.945, 0.00310732/step Wall: 113.945, 0.00310732/step, 0.400188 hours remaining, 232.578125 MB of memory in use. ENERGY: 36360 3929.0620 20563.9943 15032.8008 268.8994 -202965.3530 3098.5214 116.0292 0.0000 51914.7083 -108041.3375 298.3545 -159956.0459 -107686.7223 298.5149 69.9566 90.1441 766202.9673 -14.2420 -14.7758 LDB: ============= START OF LOAD BALANCING ============== 127.203 LDB: Largest compute 6987 load 0.029695 is 15.3% of average load 0.194453 LDB: Average compute 0.004365 is 2.2% of average load 0.194453 LDB: TIME 127.206 LOAD: AVG 0.194453 MAX 0.212657 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 232.578 MB LDB: TIME 127.206 LOAD: AVG 0.194453 MAX 0.212657 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.582 MB LDB: TIME 127.206 LOAD: AVG 0.194453 MAX 0.212657 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.582 MB LDB: ============== END OF LOAD BALANCING =============== 127.208 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 127.213 PRESSURE: 36400 -372.465 -93.7481 -96.5176 -84.9243 -117.032 102.48 -47.2202 6.55711 76.9005 GPRESSURE: 36400 -240 -127.601 -143.354 -41.2506 -155.674 54.0013 61.7722 53.9335 59.93 PRESSAVG: 36400 11.7335 -72.1413 19.1538 -69.1131 49.1373 56.066 55.6997 -16.8985 26.6773 GPRESSAVG: 36400 14.4192 -71.8435 28.8938 -80.4155 52.1776 60.2555 44.4644 -24.2172 21.089 TIMING: 36400 CPU: 114.08, 0.00336595/step Wall: 114.08, 0.00336595/step, 0.43346 hours remaining, 233.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36400 4037.9995 20549.6588 15027.7590 254.2974 -203131.4678 3220.2048 114.1014 0.0000 51922.6670 -108004.7800 298.4003 -159927.4469 -107653.0051 299.3990 -137.5321 -111.9145 767010.8433 29.1827 29.2286 PRESSURE: 36440 203.977 60.7293 67.9296 60.4726 348.125 -99.6177 136.406 -192.186 257.869 GPRESSURE: 36440 198.293 7.66487 136.672 164.214 422.755 -3.79219 45.4252 -149.814 254.21 PRESSAVG: 36440 46.742 52.2639 -89.1612 57.8554 -8.93864 1.60882 -27.45 -106.511 3.18462 GPRESSAVG: 36440 43.074 52.5794 -87.8242 62.344 -10.0522 -3.60204 -23.3178 -110.676 6.81809 TIMING: 36440 CPU: 114.204, 0.00309744/step Wall: 114.204, 0.00309744/step, 0.398847 hours remaining, 233.609375 MB of memory in use. ENERGY: 36440 3865.8965 20663.0354 15031.2247 252.8787 -202994.5221 3160.5769 115.0966 0.0000 51837.6224 -108068.1910 297.9115 -159905.8134 -107712.9809 298.6752 269.9902 291.7523 766063.0019 13.6626 13.2800 PRESSURE: 36480 -147.888 141.521 -130.372 109.551 -88.417 133.63 -106.971 129.333 124.598 GPRESSURE: 36480 -68.2824 86.9062 -65.8789 67.1656 -91.9638 56.8161 -127.129 155.931 132.983 PRESSAVG: 36480 27.0113 5.32001 -34.0387 -4.51731 -28.6611 40.3581 19.2121 -9.60268 -47.2325 GPRESSAVG: 36480 24.897 2.3598 -37.7516 -1.65342 -29.1806 42.8115 20.247 -3.86156 -44.9375 TIMING: 36480 CPU: 114.328, 0.003092/step Wall: 114.328, 0.003092/step, 0.398112 hours remaining, 233.609375 MB of memory in use. ENERGY: 36480 3947.0816 20507.2658 15112.0014 247.6885 -202561.9859 2831.6089 108.0948 0.0000 51829.2765 -107978.9684 297.8636 -159808.2449 -107630.2939 298.8950 -37.2356 -9.0878 767242.0072 -16.2941 -16.4070 PRESSURE: 36520 29.7109 -65.0101 89.5952 -101.997 -276.245 -184.382 24.8525 -106.179 -540.714 GPRESSURE: 36520 91.1792 -4.32073 184.172 -53.6607 -247.63 -191.914 -71.0265 -63.7986 -547.518 PRESSAVG: 36520 -84.2514 19.0684 -47.6802 -19.5247 33.5244 -36.7945 -69.6709 -2.85909 -59.0123 GPRESSAVG: 36520 -86.2612 16.4828 -49.4699 -23.0401 37.3162 -41.6372 -68.8838 -1.86041 -60.8484 TIMING: 36520 CPU: 114.45, 0.00305082/step Wall: 114.45, 0.00305082/step, 0.392777 hours remaining, 233.609375 MB of memory in use. ENERGY: 36520 3955.0051 20422.9716 15078.6617 246.2840 -202701.7097 2937.2929 114.7269 0.0000 52002.5115 -107944.2560 298.8591 -159946.7675 -107590.6944 298.9806 -262.4161 -234.6561 767337.3462 -36.5798 -36.5978 PRESSURE: 36560 357.306 88.0675 -270.695 46.3732 -44.7251 -96.9794 -309.73 65.5503 -572.193 GPRESSURE: 36560 296.438 31.3368 -238.164 -91.8109 -6.77544 -111.33 -410.246 -6.63435 -467.208 PRESSAVG: 36560 137.294 39.1812 -31.6293 -2.18907 -11.0296 -114.827 -92.067 7.35375 5.71547 GPRESSAVG: 36560 139.23 51.0816 -33.5622 -3.63615 -10.9147 -109.27 -91.4806 -0.939024 3.70535 TIMING: 36560 CPU: 114.573, 0.00308342/step Wall: 114.573, 0.00308342/step, 0.396939 hours remaining, 233.609375 MB of memory in use. ENERGY: 36560 3984.4798 20472.3625 15102.7891 247.2855 -202883.9976 3102.0996 108.5768 0.0000 52038.1365 -107828.2678 299.0639 -159866.4043 -107472.1504 299.1017 -86.5374 -59.1819 766492.2864 43.9933 44.0068 PRESSURE: 36600 153.747 -176.372 -18.6038 -207.493 -46.0102 269.334 -60.2432 485.743 155.481 GPRESSURE: 36600 208.873 -83.6427 15.4366 -39.4712 86.5227 320.453 -60.7683 330.429 32.6436 PRESSAVG: 36600 30.2636 -99.4034 17.1656 -137.832 -10.4049 -98.8499 -12.8933 85.9907 -14.4889 GPRESSAVG: 36600 29.7339 -106.769 4.90707 -135.339 -9.38443 -93.9326 -10.7594 93.7452 -13.518 TIMING: 36600 CPU: 114.695, 0.00305502/step Wall: 114.695, 0.00305502/step, 0.393249 hours remaining, 233.609375 MB of memory in use. ENERGY: 36600 3958.4744 20600.9398 15121.4206 257.5308 -202792.3824 2851.2597 118.6980 0.0000 52015.5072 -107868.5519 298.9338 -159884.0592 -107507.8507 299.1783 87.7390 109.3464 766145.5187 1.7899 2.2772 PRESSURE: 36640 -110.952 -11.9073 -147.284 -6.98121 114.564 264.515 -154.638 448.523 -330.848 GPRESSURE: 36640 -47.6333 -9.4631 -68.0132 -84.5848 125.218 212.249 -15.3903 344.264 -305.453 PRESSAVG: 36640 75.284 87.3241 -80.3446 73.223 -74.4408 -26.7594 -104.077 178.067 0.143471 GPRESSAVG: 36640 80.5167 92.0983 -63.5327 81.0322 -80.1239 -39.4512 -109.184 184.536 0.818951 TIMING: 36640 CPU: 114.817, 0.00305646/step Wall: 114.817, 0.00305645/step, 0.3934 hours remaining, 233.609375 MB of memory in use. ENERGY: 36640 3881.7721 20593.7035 15082.6794 239.3347 -202535.7319 2796.1388 122.8756 0.0000 51944.3329 -107874.8949 298.5248 -159819.2278 -107511.2233 299.1553 -109.0784 -75.9562 766660.8202 0.3289 0.4039 PRESSURE: 36680 -177.472 -230.352 47.9711 -212.935 170.355 20.8013 76.892 81.4324 345.619 GPRESSURE: 36680 -87.2338 -266.384 -59.3954 -198.064 254.945 11.4563 24.9144 106.798 260.614 PRESSAVG: 36680 -43.2327 -19.0818 -44.2572 -8.66562 27.7774 -12.3588 -23.3306 111.935 -20.5564 GPRESSAVG: 36680 -46.2169 -21.6019 -46.0251 -17.8518 33.18 -7.12719 -18.9969 105.509 -23.6222 TIMING: 36680 CPU: 114.94, 0.00306852/step Wall: 114.94, 0.00306852/step, 0.394918 hours remaining, 233.609375 MB of memory in use. ENERGY: 36680 3937.1432 20443.6970 15092.2933 261.6447 -203054.8048 3221.6642 114.3809 0.0000 52079.6326 -107904.3489 299.3024 -159983.9815 -107543.1353 298.9203 112.8341 142.7753 766551.5613 -12.0039 -12.2197 PRESSURE: 36720 147.599 4.83783 -33.9047 62.1411 73.269 -222.67 -24.8551 -209.429 123.605 GPRESSURE: 36720 148.244 -78.0929 -51.1809 -45.1863 160.088 -207.409 -51.6452 -255.043 121.721 PRESSAVG: 36720 75.731 -36.5747 60.2888 7.02127 82.2705 -136.461 66.0823 -115.131 93.0939 GPRESSAVG: 36720 70.3196 -37.3589 54.9981 15.0115 78.9965 -132.888 60.999 -113.798 102.739 TIMING: 36720 CPU: 115.062, 0.00304819/step Wall: 115.062, 0.00304819/step, 0.392268 hours remaining, 233.609375 MB of memory in use. ENERGY: 36720 3953.4018 20551.2543 15087.5598 254.0373 -203078.2746 3134.6653 110.2398 0.0000 52200.4100 -107786.7063 299.9965 -159987.1163 -107428.4986 299.0754 114.8245 143.3513 766177.1242 83.6985 84.0184 PRESSURE: 36760 271.91 -101.322 -65.8904 -33.292 -442.892 44.3127 -59.7475 53.4233 -561.19 GPRESSURE: 36760 240.66 -141.147 -56.3716 -73.8745 -282.558 -16.7741 36.4829 -3.36023 -616.054 PRESSAVG: 36760 -79.899 -86.8911 13.926 -22.8511 -13.652 -147.5 31.6704 -145.644 -29.1848 GPRESSAVG: 36760 -75.9772 -100.786 19.0951 -25.4099 -11.3886 -148.239 39.3722 -155.848 -35.1093 TIMING: 36760 CPU: 115.185, 0.00307087/step Wall: 115.185, 0.00307088/step, 0.395153 hours remaining, 233.609375 MB of memory in use. ENERGY: 36760 3925.5095 20529.4963 15020.8052 245.5932 -202653.4595 2843.6579 113.8054 0.0000 52117.7679 -107856.8242 299.5215 -159974.5920 -107485.8983 298.9818 -244.0570 -219.3174 767749.5116 -40.9119 -40.8250 PRESSURE: 36800 -117.432 183.681 -20.2265 193.882 82.967 221.213 -3.60438 223.862 -66.6109 GPRESSURE: 36800 -90.3594 103.026 14.0236 219.437 39.0831 142.731 -1.41437 232.967 38.8376 PRESSAVG: 36800 106.848 -11.1889 39.7295 29.1078 -48.5609 -8.74005 48.3099 -6.31138 16.6392 GPRESSAVG: 36800 107.389 6.54108 39.5452 19.107 -47.8139 -9.57381 50.834 2.2619 15.6337 TIMING: 36800 CPU: 115.307, 0.00306055/step Wall: 115.307, 0.00306055/step, 0.39379 hours remaining, 233.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36800 3955.2415 20540.0924 15046.4604 257.9656 -202747.4139 2923.4117 116.2732 0.0000 51965.0406 -107942.9285 298.6438 -159907.9691 -107577.5660 299.2557 -33.6920 -4.1463 766363.9234 24.9755 25.0697 PRESSURE: 36840 124.234 103.909 180.051 107.404 100.522 -17.0489 122.408 -22.3555 102.952 GPRESSURE: 36840 199.117 85.8819 175.225 7.24689 131.437 -64.7057 -0.580498 -23.0839 82.6735 PRESSAVG: 36840 -12.2097 -112.289 108.391 -109.091 10.9449 -59.77 78.9222 -56.8025 -13.814 GPRESSAVG: 36840 -8.76587 -118.275 104.595 -112.678 5.69856 -55.8343 78.9892 -58.1708 -13.1651 TIMING: 36840 CPU: 115.43, 0.00306165/step Wall: 115.43, 0.00306164/step, 0.393898 hours remaining, 233.609375 MB of memory in use. ENERGY: 36840 3912.4676 20513.2960 15099.4119 256.0969 -202686.1877 2941.4686 110.4415 0.0000 51905.7846 -107947.2204 298.3033 -159853.0051 -107589.1040 299.1387 109.2361 137.7425 765817.1570 -5.0263 -5.4108 PRESSURE: 36880 135.507 -3.60866 155.621 14.5444 -292.4 -229.809 56.7946 -189.854 47.3093 GPRESSURE: 36880 182.405 9.94234 227.656 106.815 -285.144 -112.551 139.898 -192.406 77.4541 PRESSAVG: 36880 191.332 5.54123 145.906 15.2438 -21.2313 -7.7019 69.929 13.4698 50.178 GPRESSAVG: 36880 190.699 13.2255 149.454 24.1536 -22.2968 -17.8152 53.4912 11.2228 50.5997 TIMING: 36880 CPU: 115.553, 0.00307611/step Wall: 115.553, 0.0030761/step, 0.395724 hours remaining, 233.609375 MB of memory in use. ENERGY: 36880 3912.2047 20449.8896 14968.9219 261.4389 -202623.0345 3012.7757 112.5208 0.0000 51938.6921 -107966.5909 298.4924 -159905.2829 -107601.1769 298.9392 -36.5280 -8.4283 765945.0130 73.4263 73.0005 PRESSURE: 36920 233.164 -67.1143 228.112 -55.0545 395.946 -208.313 104.519 -128.96 -142.086 GPRESSURE: 36920 98.5333 -32.6559 212.941 -103.183 556.39 -207.693 102.344 -191.16 -93.2135 PRESSAVG: 36920 -56.4773 -7.28254 153.252 22.1789 14.3542 -121.465 34.974 -70.2685 56.0098 GPRESSAVG: 36920 -68.9045 -10.49 156.112 20.3998 22.368 -122.669 38.3164 -63.8974 61.0245 TIMING: 36920 CPU: 115.676, 0.0030746/step Wall: 115.676, 0.00307461/step, 0.395498 hours remaining, 233.609375 MB of memory in use. ENERGY: 36920 3901.7489 20594.6655 15045.5864 250.2458 -202768.8707 2953.0968 111.1537 0.0000 51950.5042 -107961.8693 298.5603 -159912.3735 -107614.3941 298.4758 162.3411 187.2366 766440.2260 4.6289 4.8293 PRESSURE: 36960 -303.495 -19.4407 15.9659 -28.8597 215.776 -218.812 -104.479 -55.8558 -34.2113 GPRESSURE: 36960 -169.213 -10.1353 36.5031 -83.432 136.2 -178.471 -111.182 60.2925 -1.38752 PRESSAVG: 36960 48.7401 -18.6053 94.5316 -29.0242 63.0915 -152.565 -24.5767 -27.9931 9.73182 GPRESSAVG: 36960 58.4696 -8.82585 92.5176 -36.656 63.7328 -154.597 -20.9158 -24.8394 1.21692 TIMING: 36960 CPU: 115.798, 0.00305674/step Wall: 115.798, 0.00305674/step, 0.393165 hours remaining, 233.609375 MB of memory in use. ENERGY: 36960 3965.8072 20413.5829 15087.4023 228.9765 -202712.8785 3152.1299 113.3628 0.0000 51744.5747 -108007.0421 297.3768 -159751.6168 -107652.8117 298.9707 -40.6435 -11.4669 766415.4165 40.5211 41.1398 WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES PRESSURE: 37000 -150.627 40.0161 142.883 16.4569 -200.045 -149.992 61.3117 7.26597 71.4883 GPRESSURE: 37000 -173.78 -5.93254 146.529 96.28 -108.521 -264.69 -21.2884 38.1005 71.9226 PRESSAVG: 37000 -19.9756 35.2515 101.005 23.3107 47.7494 -112.545 1.00289 61.1194 -79.2003 GPRESSAVG: 37000 -18.2867 21.867 102.397 33.9912 43.7085 -107.129 -7.05438 55.5309 -76.9505 TIMING: 37000 CPU: 115.981, 0.00456913/step Wall: 115.981, 0.00456913/step, 0.587641 hours remaining, 233.609375 MB of memory in use. ENERGY: 37000 3937.4935 20287.3027 15100.2990 249.4675 -202346.2775 2688.0255 112.6610 0.0000 51908.7736 -108062.2547 298.3204 -159971.0283 -107695.8104 298.2832 -93.0612 -70.1262 767145.3042 -17.1422 -17.1763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 PRESSURE: 37040 110.812 28.975 4.87893 -6.16779 -4.04961 -201.091 -67.8639 -108.926 -204.447 GPRESSURE: 37040 127.117 -23.373 44.6823 -12.2885 12.4006 -88.5487 -103.081 -9.79355 -143.662 PRESSAVG: 37040 -129.675 54.6909 86.825 16.6911 120.89 -132.619 6.66773 -3.99419 106.741 GPRESSAVG: 37040 -131.816 50.1823 81.5746 17.8289 122.339 -127.767 14.8853 3.73098 107.826 TIMING: 37040 CPU: 116.106, 0.00311864/step Wall: 116.106, 0.00311864/step, 0.401057 hours remaining, 233.609375 MB of memory in use. ENERGY: 37040 3917.8053 20580.5468 14897.5356 245.7113 -202521.6793 2921.9959 109.7428 0.0000 51761.6542 -108086.6875 297.4749 -159848.3417 -107729.9929 298.2510 -32.5616 -1.3815 765975.9206 32.6521 32.7831 PRESSURE: 37080 337.952 -75.8049 91.8988 -91.7445 21.5661 -73.634 -7.53622 -67.596 329.697 GPRESSURE: 37080 259.657 -85.1372 190.304 -84.9679 141.954 25.1265 1.55852 -204.746 376.23 PRESSAVG: 37080 85.9609 -59.6294 60.8202 -83.177 -43.8379 64.5978 -19.8326 109.605 -43.5031 GPRESSAVG: 37080 84.9422 -56.579 65.392 -79.9826 -41.8752 76.2933 -14.2161 98.1892 -45.4359 TIMING: 37080 CPU: 116.228, 0.00306042/step Wall: 116.228, 0.00306042/step, 0.393536 hours remaining, 233.609375 MB of memory in use. ENERGY: 37080 3998.0356 20524.0465 14998.0487 245.1615 -202598.3093 3005.8471 110.2505 0.0000 51693.5477 -108023.3717 297.0835 -159716.9194 -107676.9045 298.0901 229.7385 259.2805 766044.8734 -0.4600 -0.7896 PRESSURE: 37120 -30.352 -4.19793 -139.051 -7.50043 188.811 -154.011 -217.975 -224.446 392.225 GPRESSURE: 37120 109.442 11.9881 -50.5743 -29.8468 128.014 -85.1134 -183.66 -272.07 396.531 PRESSAVG: 37120 51.3742 30.2499 143.373 23.6462 -133.663 91.0689 51.424 51.7315 -13.7118 GPRESSAVG: 37120 60.8878 34.364 139.415 10.5547 -139.609 74.1217 52.7191 61.7035 -14.7567 TIMING: 37120 CPU: 116.35, 0.00305996/step Wall: 116.35, 0.00305996/step, 0.393443 hours remaining, 233.609375 MB of memory in use. ENERGY: 37120 3901.7220 20342.4273 14992.7464 219.8148 -202566.2261 2888.0157 115.0578 0.0000 52085.1457 -108021.2964 299.3340 -160106.4421 -107650.1997 298.5333 183.5612 211.3289 766272.6250 -32.0002 -31.1592 PRESSURE: 37160 184.534 -67.7142 31.6141 -101.85 61.34 34.8937 9.60258 -45.5565 99.3403 GPRESSURE: 37160 113.824 -154.055 -13.129 -50.7562 171.629 -71.9111 -43.8462 -119.536 125.213 PRESSAVG: 37160 -32.6583 -15.0357 120.595 -36.5971 -21.9265 71.509 67.7655 7.14374 23.4004 GPRESSAVG: 37160 -41.251 -12.8151 120.925 -31.6697 -19.0688 71.3198 60.5076 3.18079 28.2647 TIMING: 37160 CPU: 116.473, 0.00306548/step Wall: 116.473, 0.00306548/step, 0.394119 hours remaining, 233.609375 MB of memory in use. ENERGY: 37160 3994.8913 20503.5329 14963.7979 247.5371 -202525.4474 2911.8764 120.8044 0.0000 51915.7342 -107867.2731 298.3604 -159783.0074 -107516.6050 298.5266 115.0716 136.8888 767230.8146 -10.3948 -10.6850 PRESSURE: 37200 155.765 1.63773 279.99 -15.2032 -212.554 152.385 249.99 29.7004 -280.083 GPRESSURE: 37200 161.679 -7.54551 275.963 -74.603 -201.483 218.303 152.471 97.4438 -212.791 PRESSAVG: 37200 -35.483 -45.1755 -23.4832 -68.0694 16.2964 28.7256 -35.4707 -82.1504 -10.6371 GPRESSAVG: 37200 -33.8185 -42.9221 -17.3997 -69.8424 14.3952 35.3274 -30.8438 -90.5938 -9.3563 TIMING: 37200 CPU: 116.595, 0.00304724/step Wall: 116.595, 0.00304724/step, 0.391739 hours remaining, 233.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37200 3987.6893 20538.5012 14977.5980 265.5102 -202893.8900 2905.9870 121.7477 0.0000 52141.4384 -107955.4181 299.6576 -160096.8564 -107586.6868 299.2724 -112.2910 -84.1984 767101.2889 -9.9413 -9.5932 PRESSURE: 37240 -63.4902 -72.3007 195.457 -62.381 40.5346 -91.5715 99.8446 -170.951 -434.083 GPRESSURE: 37240 -84.2354 -88.1118 163.296 -67.6048 69.7835 -53.2562 70.8722 -114.493 -355.162 PRESSAVG: 37240 45.36 -5.09821 132.89 -4.41378 -81.1551 75.2916 69.9334 -34.4134 -6.12513 GPRESSAVG: 37240 39.1793 0.31843 131.636 -6.05806 -77.5608 72.3476 69.8653 -24.1871 -3.4336 TIMING: 37240 CPU: 116.717, 0.00305238/step Wall: 116.717, 0.00305238/step, 0.392366 hours remaining, 233.609375 MB of memory in use. ENERGY: 37240 3936.7541 20376.4903 15003.3910 264.5946 -202716.0086 2781.1800 105.6561 0.0000 52252.2089 -107995.7336 300.2942 -160247.9426 -107623.6153 298.9404 -152.3461 -123.2047 766883.0422 -13.9734 -13.9384 PRESSURE: 37280 -245.09 -58.3134 147.622 -36.3068 -175.151 134.003 29.6581 77.7138 -71.9607 GPRESSURE: 37280 -220.049 -117.39 169.046 -16.2744 -160.2 154.141 35.4711 -16.4947 -28.3238 PRESSAVG: 37280 76.4251 -84.5386 159.557 -71.2872 67.9766 97.0837 41.4722 32.2659 41.9506 GPRESSAVG: 37280 79.2215 -91.573 156.227 -67.9015 67.1194 98.7886 37.6623 21.875 40.9862 TIMING: 37280 CPU: 116.839, 0.00305429/step Wall: 116.839, 0.00305429/step, 0.392577 hours remaining, 233.609375 MB of memory in use. ENERGY: 37280 3983.1817 20417.3262 15058.8399 263.7294 -202860.4057 3045.1882 105.7932 0.0000 51982.7662 -108003.5807 298.7457 -159986.3469 -107637.7048 299.2685 -164.0672 -136.1909 766193.0581 62.1174 62.4424 PRESSURE: 37320 240.786 -124.63 -87.288 -144.998 -327.337 183.89 -136.609 161.623 58.927 GPRESSURE: 37320 220.419 -125.225 -122.699 -138.326 -255.391 223.114 -67.2754 186.089 96.989 PRESSAVG: 37320 38.65 -3.87994 10.3601 4.93838 -103.677 142.167 -81.6395 102.567 -1.14516 GPRESSAVG: 37320 44.0683 -9.30287 12.3053 11.4055 -107.723 139.671 -80.6411 107.691 -1.77158 TIMING: 37320 CPU: 116.961, 0.00305296/step Wall: 116.961, 0.00305296/step, 0.392373 hours remaining, 233.609375 MB of memory in use. ENERGY: 37320 4019.6109 20475.6323 14978.3468 233.7351 -202747.6845 3052.7507 110.1509 0.0000 51923.1167 -107954.3410 298.4029 -159877.4578 -107587.9586 298.9403 -9.2081 20.6723 766605.1128 -22.0574 -21.8089 PRESSURE: 37360 169.233 124.625 128.782 60.8803 110.878 220.389 91.4342 297.066 191.802 GPRESSURE: 37360 200.746 60.7924 111.775 13.6446 131.508 291.555 -18.0576 211.825 211.699 PRESSAVG: 37360 18.2965 -13.3937 5.4813 -58.231 -62.6915 45.5784 -30.0095 73.772 -15.5931 GPRESSAVG: 37360 19.3216 -18.4132 -3.34283 -52.8837 -59.0663 44.5018 -27.3977 79.5933 -19.1812 TIMING: 37360 CPU: 117.084, 0.00306164/step Wall: 117.084, 0.00306164/step, 0.393455 hours remaining, 233.609375 MB of memory in use. ENERGY: 37360 3953.2991 20424.4495 14967.3006 230.5087 -202841.1394 3177.0775 118.4380 0.0000 51930.7070 -108039.3589 298.4465 -159970.0659 -107677.3759 298.4910 157.3043 181.3177 766485.0533 -19.9960 -19.6419 PRESSURE: 37400 -59.1951 108.643 -136.317 22.0651 -53.6503 -202.732 -150.27 -130.76 379.655 GPRESSURE: 37400 -44.4404 134.585 -73.275 105.375 -67.4125 -172.315 -193.065 -135.465 465.666 PRESSAVG: 37400 34.8343 38.8617 -19.8458 -41.4076 -91.2127 79.4571 -38.3617 166.572 24.6937 GPRESSAVG: 37400 29.7855 51.3543 -10.3826 -52.2919 -88.2924 83.2014 -39.2419 167.374 26.9301 TIMING: 37400 CPU: 117.207, 0.0030799/step Wall: 117.207, 0.0030799/step, 0.395767 hours remaining, 233.609375 MB of memory in use. ENERGY: 37400 3977.0239 20537.5362 14976.0387 240.8578 -202203.8369 2647.2621 111.9196 0.0000 51811.8976 -107901.3011 297.7637 -159713.1986 -107541.2035 298.0410 88.9365 117.9378 767798.8536 -10.5616 -10.5256 PRESSURE: 37440 -176.607 -76.9754 278.701 -110.056 -118.185 45.5544 269.424 64.848 180.924 GPRESSURE: 37440 -111.172 -35.4002 205.408 -246.097 -83.9661 -17.1539 309.402 86.3926 146.06 PRESSAVG: 37440 -71.0955 47.1754 11.1703 -15.8396 7.40896 32.59 -2.86899 83.752 -2.00268 GPRESSAVG: 37440 -65.6689 37.4918 4.27183 -12.0054 6.5169 33.5709 -12.013 68.1136 -6.79965 TIMING: 37440 CPU: 117.329, 0.00305229/step Wall: 117.329, 0.00305229/step, 0.392185 hours remaining, 233.609375 MB of memory in use. ENERGY: 37440 3929.4550 20561.4604 14963.5983 221.0530 -202696.7087 2958.2000 105.9901 0.0000 52070.3155 -107886.6365 299.2488 -159956.9520 -107531.9967 298.9205 -37.9560 -16.3595 766853.0118 -21.8964 -21.9839 PRESSURE: 37480 65.9973 -70.5443 71.5555 -46.674 21.1835 -51.9057 90.8925 -91.9621 -92.6736 GPRESSURE: 37480 -19.8251 87.7081 122.329 -61.8649 41.1677 -44.4792 58.3848 -54.7606 30.2608 PRESSAVG: 37480 64.1241 -56.2882 41.7944 -63.8778 -44.5234 -23.6332 44.6097 -24.6009 4.31053 GPRESSAVG: 37480 65.3789 -44.8905 45.0702 -63.2556 -46.1256 -25.8845 52.508 -12.571 3.87153 TIMING: 37480 CPU: 117.451, 0.00304818/step Wall: 117.451, 0.00304818/step, 0.391623 hours remaining, 233.609375 MB of memory in use. ENERGY: 37480 3845.9316 20393.1820 15078.7932 242.9515 -202426.7268 2848.3446 116.4742 0.0000 51958.7795 -107942.2701 298.6078 -159901.0497 -107582.2912 299.0083 -1.8309 17.2011 767267.4886 7.9704 7.7083 PRESSURE: 37520 -474.826 -66.9574 264.97 -70.0381 253.127 129.811 278.044 15.8867 -448.276 GPRESSURE: 37520 -415.033 -84.4688 225.419 -52.6588 241.26 54.4618 126.243 35.1052 -401.662 PRESSAVG: 37520 -38.7046 -58.9172 93.8768 -41.2401 -42.8329 31.2589 121.094 -55.6553 31.3676 GPRESSAVG: 37520 -45.0221 -60.9241 91.3338 -47.5977 -38.9872 26.1721 115.603 -49.7373 34.4586 TIMING: 37520 CPU: 117.573, 0.00306233/step Wall: 117.573, 0.00306233/step, 0.393408 hours remaining, 233.609375 MB of memory in use. ENERGY: 37520 4036.8361 20462.2755 15034.0492 234.2185 -202483.4072 2708.6652 112.3991 0.0000 51966.1781 -107928.7855 298.6503 -159894.9636 -107559.7902 298.1369 -223.3252 -191.8115 768565.8930 -16.7233 -16.5169 PRESSURE: 37560 69.8516 -35.2842 -95.4888 -40.0643 -116.129 44.0256 -139.101 -104.866 -107.882 GPRESSURE: 37560 78.7059 18.6623 -100.837 -33.5744 -62.1149 95.9101 -166.142 -201.883 -103.838 PRESSAVG: 37560 -67.993 -65.1847 2.0982 -71.3527 115.108 111.805 -17.8239 -14.7018 -117.398 GPRESSAVG: 37560 -68.212 -71.3346 8.17747 -69.3629 115.481 113.789 -9.40792 -24.1871 -118.026 TIMING: 37560 CPU: 117.697, 0.00307587/step Wall: 117.697, 0.00307587/step, 0.395112 hours remaining, 233.609375 MB of memory in use. ENERGY: 37560 4078.0040 20408.7890 15018.9647 240.9761 -202520.2284 2873.8261 117.5881 0.0000 51904.5398 -107877.5406 298.2961 -159782.0804 -107526.0122 298.3443 -51.3865 -29.0823 768735.4214 -23.4277 -23.5857 PRESSURE: 37600 -340.41 170.126 212.548 139.546 -485.261 266.577 97.039 149.512 -95.5673 GPRESSURE: 37600 -199.365 251.31 177.018 156.208 -539.23 181.685 90.3491 151.442 -89.8645 PRESSAVG: 37600 56.9541 -44.1643 -44.2637 -67.0388 -15.872 108.801 -114.634 -31.5639 42.696 GPRESSAVG: 37600 61.3265 -34.5562 -51.454 -62.6806 -22.4193 111.075 -122.457 -29.2628 45.2165 TIMING: 37600 CPU: 117.819, 0.00306351/step Wall: 117.819, 0.00306351/step, 0.393491 hours remaining, 233.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37600 3962.5861 20550.4752 15017.2343 254.0739 -202873.5924 3067.4301 112.6522 0.0000 52029.0267 -107880.1138 299.0115 -159909.1405 -107527.0006 298.8115 -307.0793 -276.1532 768681.9177 27.9260 28.0412 PRESSURE: 37640 147.84 -207.526 95.2447 -217.052 230.399 -104.18 -74.6526 -179.341 33.5896 GPRESSURE: 37640 143.03 -104.971 110.835 -140.213 301.617 -137.272 -62.0216 -19.2502 37.9932 PRESSAVG: 37640 -107.882 12.1162 180.777 -5.1465 -15.3004 110.552 24.2329 19.634 72.3613 GPRESSAVG: 37640 -111.985 7.06597 183.513 -3.48679 -3.89844 112.093 39.7768 19.6003 65.4483 TIMING: 37640 CPU: 117.942, 0.00306628/step Wall: 117.942, 0.00306628/step, 0.393813 hours remaining, 233.609375 MB of memory in use. ENERGY: 37640 3859.7277 20488.6225 15024.4188 237.8056 -202834.9325 3232.2840 115.0936 0.0000 52073.5990 -107803.3813 299.2677 -159876.9804 -107436.8672 299.2493 137.2762 160.8801 767535.4019 -16.9403 -16.8117 PRESSURE: 37680 -105.591 52.2199 21.0394 36.1365 22.3885 123.929 -115.676 137.356 -398.575 GPRESSURE: 37680 -45.5783 103.276 72.508 -22.3352 22.3585 76.5072 -142.302 100.73 -378.115 PRESSAVG: 37680 42.1136 -9.76238 111.284 -22.3609 45.9117 116.631 -33.8832 81.7379 -43.8137 GPRESSAVG: 37680 44.2214 -10.286 117.341 -26.1768 39.2671 109.339 -50.8425 78.3451 -37.6934 TIMING: 37680 CPU: 118.065, 0.00307683/step Wall: 118.065, 0.00307683/step, 0.395133 hours remaining, 233.609375 MB of memory in use. ENERGY: 37680 3987.6314 20453.3074 14973.0379 242.4714 -202721.8894 3006.2660 120.8776 0.0000 52128.2574 -107810.0403 299.5818 -159938.2977 -107450.2023 298.8031 -160.5923 -133.7781 767740.9831 14.7372 15.2650 PRESSURE: 37720 -221.407 74.4246 68.4803 73.191 -218.653 46.3972 -15.8144 86.3699 -96.9101 GPRESSURE: 37720 -174.437 -18.4621 -19.973 24.4159 -96.6968 151.263 -63.8455 71.4001 -190.063 PRESSAVG: 37720 49.4667 73.8133 52.1531 58.3073 29.5528 29.4262 -65.2789 50.5279 -63.4151 GPRESSAVG: 37720 52.6315 63.8433 39.6463 60.8092 24.1716 36.5201 -49.508 53.1503 -62.0004 TIMING: 37720 CPU: 118.188, 0.00307901/step Wall: 118.188, 0.00307901/step, 0.395379 hours remaining, 233.609375 MB of memory in use. ENERGY: 37720 3974.8856 20492.7633 15032.3182 224.5662 -202669.0947 2882.2298 109.5204 0.0000 52175.9198 -107776.8914 299.8557 -159952.8111 -107417.2160 299.3136 -178.9900 -153.7322 767242.8029 5.2015 4.9342 PRESSURE: 37760 -265.564 36.7938 272.62 23.7437 -48.3363 59.0629 196.217 133.296 -339.554 GPRESSURE: 37760 -220.876 -1.1198 354.734 44.8654 -118.214 37.3099 192.939 162.301 -237.311 PRESSAVG: 37760 1.21094 45.1791 82.3144 42.4415 50.7439 -7.83075 3.82761 56.9652 55.6285 GPRESSAVG: 37760 4.84686 65.0329 91.8932 29.7144 53.5875 -7.52648 -15.7372 57.2958 51.5038 TIMING: 37760 CPU: 118.311, 0.00306856/step Wall: 118.311, 0.00306856/step, 0.394003 hours remaining, 233.609375 MB of memory in use. ENERGY: 37760 3958.1603 20465.3965 14988.2983 226.1958 -202767.2794 2938.4480 113.1735 0.0000 52328.4913 -107749.1157 300.7326 -160077.6069 -107378.1828 299.6475 -217.8181 -192.1338 767538.6400 35.8611 36.6461 PRESSURE: 37800 106.292 -131.049 241.113 -167.618 -196.451 195.038 199.64 227.605 -120.478 GPRESSURE: 37800 106.689 -85.8118 196.556 -173.456 -146.565 210.09 178.86 239.107 -111.369 PRESSAVG: 37800 95.1803 -43.9072 38.8818 -61.2552 67.3845 79.9968 -15.3714 127.199 -11.136 GPRESSAVG: 37800 94.1139 -50.3548 35.171 -54.6576 64.6661 81.9329 -0.524207 118.418 -10.4208 TIMING: 37800 CPU: 118.434, 0.0030701/step Wall: 118.434, 0.0030701/step, 0.394166 hours remaining, 233.679688 MB of memory in use. ENERGY: 37800 4027.7239 20666.8852 15049.1139 253.4119 -202801.8662 3010.0559 116.3267 0.0000 51932.6745 -107745.6742 298.4578 -159678.3487 -107390.5179 300.4330 -70.2124 -50.4150 768053.1084 50.4762 49.4531 PRESSURE: 37840 -279.727 139.164 -110.538 73.7101 44.1833 -206.838 -127.618 -174.923 92.8994 GPRESSURE: 37840 -199.46 74.5456 10.1422 28.0573 10.4849 -6.72015 -135.774 -166.935 139.913 PRESSAVG: 37840 -12.9526 -74.5744 9.77123 -133.8 -22.6461 8.05679 -26.69 45.7527 -48.5273 GPRESSAVG: 37840 -13.1815 -82.3011 21.7864 -140.005 -20.0923 5.40809 -28.5543 66.3107 -46.909 TIMING: 37840 CPU: 118.557, 0.00308358/step Wall: 118.557, 0.00308358/step, 0.395863 hours remaining, 233.679688 MB of memory in use. ENERGY: 37840 3957.8911 20420.2421 15072.7163 240.0984 -202302.8831 2598.3420 109.2788 0.0000 52125.7010 -107778.6134 299.5671 -159904.3144 -107404.5183 299.8610 -47.5482 -16.3541 768563.4212 -28.0420 -26.7276 PRESSURE: 37880 -150.212 -91.1552 144.248 -162.997 287.733 -27.5544 191.656 7.14912 13.2421 GPRESSURE: 37880 -59.3559 -71.8828 64.939 -170.287 312.683 -5.1523 218.109 -46.3579 -27.8729 PRESSAVG: 37880 -58.6207 35.6478 -52.9066 -34.8374 33.7982 -8.50237 -32.2243 31.3546 6.47901 GPRESSAVG: 37880 -65.2032 31.9497 -64.0353 -20.5096 34.5521 -15.7329 -26.6965 18.7053 9.23505 TIMING: 37880 CPU: 118.68, 0.00307161/step Wall: 118.68, 0.00307161/step, 0.394292 hours remaining, 233.679688 MB of memory in use. ENERGY: 37880 4014.3746 20627.6976 15059.8796 237.6130 -202855.9621 3174.2911 117.5612 0.0000 51837.7994 -107786.7457 297.9125 -159624.5451 -107426.4370 298.9621 50.2544 75.1513 767825.9099 -6.1145 -7.1387 PRESSURE: 37920 36.8701 -89.852 75.3287 -180.43 83.4134 1.30079 139.916 -8.53363 -213.552 GPRESSURE: 37920 7.59552 29.0953 29.9896 -121.911 151.526 172.784 232.761 -163.999 -143.391 PRESSAVG: 37920 100.41 -31.704 118.456 -106.656 -120.523 8.67955 180.453 23.6126 -21.9996 GPRESSAVG: 37920 100.538 -28.0719 121.597 -113.689 -114.726 19.1329 171.51 22.7657 -25.2526 TIMING: 37920 CPU: 118.803, 0.00307539/step Wall: 118.803, 0.00307539/step, 0.394744 hours remaining, 233.679688 MB of memory in use. ENERGY: 37920 3961.8009 20516.8708 15017.6769 257.8725 -202985.6524 3209.0893 116.9776 0.0000 52140.6246 -107764.7399 299.6529 -159905.3645 -107406.8908 299.5117 -31.0893 5.2434 766969.3084 -14.0375 -13.1466 PRESSURE: 37960 -220.022 3.02514 -80.0827 -66.1691 -223.243 84.9828 -54.9377 60.7364 -325.819 GPRESSURE: 37960 -167.311 -4.20082 -160.48 -50.9059 -269.688 40.4304 39.9004 7.06077 -272.417 PRESSAVG: 37960 30.6193 -18.7476 -62.9163 -105.241 15.8228 77.3457 -16.9748 57.7597 8.62607 GPRESSAVG: 37960 35.8986 -19.884 -69.6957 -101.056 11.5931 64.3724 -10.7401 63.7821 4.75515 TIMING: 37960 CPU: 118.925, 0.00305964/step Wall: 118.925, 0.00305964/step, 0.392688 hours remaining, 233.679688 MB of memory in use. ENERGY: 37960 4033.9967 20459.3090 15047.4876 242.1431 -202679.7734 2811.6447 114.3350 0.0000 52144.8994 -107825.9578 299.6775 -159970.8572 -107459.0529 299.3143 -256.3611 -236.4720 767601.9652 18.3561 17.4156 PRESSURE: 38000 -232.48 -27.4568 -144.078 -62.3334 121.316 -120.163 -158.636 -140.259 -79.351 GPRESSURE: 38000 -207.092 34.7045 -198.364 -60.8784 183.16 52.6209 -12.767 -84.7317 -86.378 PRESSAVG: 38000 87.2279 -32.1848 -96.1571 -88.1958 -41.6579 -2.32951 -90.8928 -26.003 28.0849 GPRESSAVG: 38000 81.9146 -27.5197 -88.0854 -90.1923 -37.0432 10.5938 -98.4543 -27.1388 29.7831 TIMING: 38000 CPU: 119.05, 0.00313272/step Wall: 119.05, 0.00313272/step, 0.402032 hours remaining, 233.679688 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: 38000 3945.2970 20417.4734 15007.1806 250.0104 -202582.4985 2656.9917 111.0633 0.0000 52254.8972 -107939.5848 300.3096 -160194.4820 -107576.9964 299.3603 -63.5050 -36.7698 767298.5582 24.5516 24.8849 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 118.626 149.657 -91.9825 158.502 17.9286 29.8914 -124.447 -13.5799 -284.255 GPRESSURE: 38040 236.307 126.586 -69.6983 67.6743 -58.7374 -28.0433 4.6982 -73.4283 -250.366 PRESSAVG: 38040 -34.2358 105.294 45.9677 96.0724 8.3309 127.202 15.2909 97.4263 6.96514 GPRESSAVG: 38040 -29.9358 98.3698 47.1582 91.7925 0.399889 121.255 18.4536 91.4505 10.6574 TIMING: 38040 CPU: 119.21, 0.00399545/step Wall: 119.21, 0.00399546/step, 0.512706 hours remaining, 233.679688 MB of memory in use. ENERGY: 38040 3979.9712 20503.6785 15096.4052 217.6739 -202596.0043 2670.0682 112.0730 0.0000 52125.5843 -107890.5501 299.5664 -160016.1344 -107519.3247 299.0158 -49.2336 -24.2655 767305.1286 -6.3133 -6.2928 PRESSURE: 38080 -185.48 -30.4823 -159.821 -12.2981 10.0349 126.114 -161.563 98.0431 222.599 GPRESSURE: 38080 -233.525 -5.74823 -183.255 33.2548 62.1087 207.208 -245.909 158.623 280.054 PRESSAVG: 38080 13.7532 -54.79 -1.74866 -39.6836 -38.7916 44.3406 -14.7205 19.7914 -47.2731 GPRESSAVG: 38080 17.3372 -43.346 -2.76553 -34.5278 -35.548 41.8455 -17.3506 24.5405 -55.1649 TIMING: 38080 CPU: 119.332, 0.00305547/step Wall: 119.332, 0.00305548/step, 0.392051 hours remaining, 233.679688 MB of memory in use. ENERGY: 38080 3944.4685 20500.6874 14964.7119 265.0270 -202487.3011 2727.2918 109.4487 0.0000 52060.3754 -107915.2904 299.1917 -159975.6658 -107544.7849 298.9972 15.7179 36.2125 766629.6500 -24.1038 -24.4586 PRESSURE: 38120 140.764 -128.804 13.633 -137.993 -15.6978 -58.179 13.7796 -86.0486 216.81 GPRESSURE: 38120 173.236 -174.761 106.379 -148.713 58.4859 -77.2235 -4.94793 6.0332 188.419 PRESSAVG: 38120 -58.1731 6.80988 -86.3069 6.34363 5.8062 155.308 -90.7765 133.629 66.6442 GPRESSAVG: 38120 -61.0238 0.152042 -86.1433 8.14878 8.82149 159.107 -94.7477 135.781 67.7873 TIMING: 38120 CPU: 119.455, 0.00307451/step Wall: 119.455, 0.00307451/step, 0.394459 hours remaining, 233.679688 MB of memory in use. ENERGY: 38120 3948.5496 20465.8038 15054.8323 243.0432 -202751.6738 2981.3744 108.4726 0.0000 51979.6445 -107969.9535 298.7277 -159949.5980 -107599.1554 298.8450 113.9587 140.0468 766265.7385 4.7591 5.1950 PRESSURE: 38160 255.73 -33.1136 76.6759 -9.22415 -36.2871 -8.87027 35.9616 3.40608 -127.523 GPRESSURE: 38160 256.285 41.2233 52.0582 -71.6587 -14.8968 -0.430547 6.76037 -88.9093 -75.7012 PRESSAVG: 38160 50.3362 -90.6786 -8.87897 -80.7744 -24.5946 11.2587 -27.1406 -10.2853 -23.8879 GPRESSAVG: 38160 50.2031 -91.9988 -6.67182 -81.3837 -26.2503 10.5146 -26.9126 -25.4995 -22.0955 TIMING: 38160 CPU: 119.579, 0.00308024/step Wall: 119.579, 0.00308024/step, 0.395161 hours remaining, 233.679688 MB of memory in use. ENERGY: 38160 3958.4808 20404.4237 15027.4612 262.0537 -202966.2571 3136.1692 114.7544 0.0000 52119.3236 -107943.5905 299.5305 -160062.9141 -107575.1968 299.4732 30.6399 55.2289 766502.0750 0.6179 0.6191 PRESSURE: 38200 -116.577 -211.738 76.7332 -205.617 181.329 -20.9191 35.4826 -36.3784 73.6424 GPRESSURE: 38200 -53.931 -219.685 124.874 -189.133 151.892 -9.3913 -66.1131 -69.6847 121.865 PRESSAVG: 38200 -101.546 -116.151 -4.96537 -94.7918 37.378 -72.1153 -45.769 -63.9827 65.6839 GPRESSAVG: 38200 -98.6878 -114.563 -8.73202 -93.0504 29.9395 -74.7705 -37.9183 -44.0903 71.7605 TIMING: 38200 CPU: 119.701, 0.00305629/step Wall: 119.701, 0.00305629/step, 0.392054 hours remaining, 233.679688 MB of memory in use. ENERGY: 38200 4009.9000 20440.5701 14966.9426 239.8320 -202819.0858 3047.2411 113.1480 0.0000 51984.4658 -108016.9862 298.7554 -160001.4520 -107656.2660 298.8625 46.1315 73.2754 767154.7290 0.5052 1.0041 PRESSURE: 38240 78.5681 36.4452 -23.3283 10.0301 97.1292 7.78582 -46.8571 -23.1893 69.1718 GPRESSURE: 38240 115.008 -54.0743 -74.3547 81.9613 137.523 37.3462 -46.9847 159.375 87.5669 PRESSAVG: 38240 12.1815 -14.08 -5.56275 -31.7668 47.5558 83.1423 -36.5107 65.7642 11.9869 GPRESSAVG: 38240 4.6093 -27.1358 -2.17452 -30.854 53.0827 95.0273 -41.8007 44.22 14.9337 TIMING: 38240 CPU: 119.823, 0.00305665/step Wall: 119.823, 0.00305665/step, 0.392066 hours remaining, 233.679688 MB of memory in use. ENERGY: 38240 3994.3769 20530.4835 14955.9483 239.2234 -203146.2510 3263.9930 113.3271 0.0000 52017.3424 -108031.5562 298.9444 -160048.8987 -107671.1846 299.0528 81.6230 113.3660 767182.4329 23.9081 24.2086 PRESSURE: 38280 -155.51 198.828 328.759 127.821 44.3396 245.367 288.777 215.72 71.4849 GPRESSURE: 38280 -143.689 226.024 320.273 169.321 67.6726 182.929 245.114 73.0194 102.719 PRESSAVG: 38280 0.313169 7.70041 94.5329 -39.9759 25.4987 59.6713 63.7071 23.6251 65.9592 GPRESSAVG: 38280 2.94127 20.9098 97.8522 -45.0351 28.1198 50.2433 56.3854 38.1902 59.7865 TIMING: 38280 CPU: 119.945, 0.00305731/step Wall: 119.945, 0.00305731/step, 0.392117 hours remaining, 233.679688 MB of memory in use. ENERGY: 38280 3962.5362 20535.3972 14948.9381 234.2001 -202841.4667 2999.2656 101.8605 0.0000 52035.6147 -108023.6544 299.0494 -160059.2690 -107676.6312 299.1821 -13.2285 8.9009 766961.6392 30.5903 30.2825 PRESSURE: 38320 104.229 134.756 77.624 83.0512 -132.744 -77.4317 -2.91675 -78.1493 -379.197 GPRESSURE: 38320 155.798 57.7949 112.376 82.1952 -85.1413 -10.0168 60.2498 -85.0803 -386.48 PRESSAVG: 38320 -5.88926 70.8168 69.9423 12.3233 -100.326 66.898 14.0517 48.5656 -37.8998 GPRESSAVG: 38320 1.11764 69.878 64.1693 13.6723 -103.507 73.9315 24.618 38.1403 -40.9317 TIMING: 38320 CPU: 120.068, 0.00305447/step Wall: 120.068, 0.00305447/step, 0.391719 hours remaining, 233.679688 MB of memory in use. ENERGY: 38320 3997.1053 20566.4115 14964.6549 243.3870 -203043.9514 3208.9587 102.5278 0.0000 51902.2731 -108058.6332 298.2831 -159960.9063 -107706.0983 299.3347 -135.9039 -105.2742 766111.1445 -48.0385 -47.7738 PRESSURE: 38360 157.379 -116.822 69.2659 -145.552 255.751 48.626 -22.0377 73.9881 -39.1271 GPRESSURE: 38360 123.035 -145.427 22.2969 -164.911 316.568 74.5588 46.6307 75.1173 10.8437 PRESSAVG: 38360 3.43365 85.8138 60.2892 38.4899 12.0272 47.6801 -27.5213 61.3388 33.9902 GPRESSAVG: 38360 1.31716 84.3856 54.9217 43.3156 15.1932 48.6493 -21.6251 64.5841 32.8796 TIMING: 38360 CPU: 120.19, 0.0030713/step Wall: 120.19, 0.0030713/step, 0.393843 hours remaining, 233.679688 MB of memory in use. ENERGY: 38360 3969.4874 20344.5764 14883.7978 246.1891 -203133.9585 3320.9341 108.5540 0.0000 52192.3086 -108068.1111 299.9499 -160260.4196 -107699.7699 299.0995 124.6674 150.1488 766879.7415 16.4837 16.4633 PRESSURE: 38400 -122.509 73.0388 253.498 98.6468 -198.088 -50.3537 224.395 -48.7503 90.7739 GPRESSURE: 38400 -45.554 52.2686 247.272 3.31708 -193.591 -83.2431 237.315 28.1297 78.0621 PRESSAVG: 38400 64.2232 -50.1782 64.9769 -52.0385 -196.971 15.4546 4.86388 10.5792 26.1813 GPRESSAVG: 38400 66.1734 -48.7264 64.1342 -56.8671 -200.296 10.2699 -1.18277 5.33673 27.1359 TIMING: 38400 CPU: 120.313, 0.00306876/step Wall: 120.313, 0.00306877/step, 0.393484 hours remaining, 233.679688 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: 38400 3999.9903 20436.3575 14976.0794 260.4972 -203016.8624 3161.8162 115.4238 0.0000 52085.4216 -107981.2763 299.3356 -160066.6979 -107613.6918 299.7157 -76.6075 -53.6942 766532.7699 -35.5223 -35.6624 PRESSURE: 38440 34.371 -43.3261 -105.99 -21.8312 -218.579 -53.1088 -107.871 44.3973 -284.658 GPRESSURE: 38440 41.5677 -88.5546 -50.7503 9.33245 -202.934 -44.6687 -146.634 -159.826 -239.145 PRESSAVG: 38440 81.1775 -80.9992 -10.6408 -52.2834 18.5153 -52.9104 -38.2697 0.0757605 -51.5475 GPRESSAVG: 38440 69.1799 -75.3092 -0.893776 -50.9954 26.9109 -56.0769 -41.9456 5.10819 -47.8236 TIMING: 38440 CPU: 120.435, 0.00305432/step Wall: 120.435, 0.00305431/step, 0.391597 hours remaining, 233.679688 MB of memory in use. ENERGY: 38440 3957.6616 20430.8596 14974.0767 257.7289 -202859.8769 2851.4991 111.1344 0.0000 52270.7784 -108006.1383 300.4009 -160276.9166 -107639.7282 299.7030 -156.2888 -133.5038 766691.9417 16.0484 16.0891 PRESSURE: 38480 -189.019 51.0865 0.238452 74.8228 -377.928 -241.062 -34.3982 -118.163 -423.6 GPRESSURE: 38480 -82.1859 106.072 84.6507 52.3733 -356.37 -220.153 -77.0511 59.0495 -498.649 PRESSAVG: 38480 -19.053 -59.0307 -15.121 -37.7068 -50.693 -61.6139 -21.9338 44.5425 -96.5204 GPRESSAVG: 38480 -9.26144 -62.4919 -24.003 -39.6542 -57.8921 -63.2588 -13.0629 59.9722 -98.9285 TIMING: 38480 CPU: 120.559, 0.00307792/step Wall: 120.559, 0.00307793/step, 0.39459 hours remaining, 233.679688 MB of memory in use. ENERGY: 38480 4001.1610 20514.5617 14952.6668 254.8190 -202446.6140 2658.1854 108.6274 0.0000 51973.0225 -107983.5702 298.6897 -159956.5927 -107616.2043 299.2258 -330.1824 -312.4013 767945.9331 -55.4222 -55.3607 PRESSURE: 38520 -424.986 -101.392 25.034 -95.2817 -274.843 -171.187 0.109676 -56.5771 48.3203 GPRESSURE: 38520 -360.554 -120.155 91.8395 -142.447 -193.349 -163.482 -36.789 -70.9818 -34.7389 PRESSAVG: 38520 -10.1063 2.43316 -49.7336 18.0428 7.85945 -67.4711 -80.2364 61.4903 -47.9491 GPRESSAVG: 38520 -11.708 5.83671 -42.2012 13.6225 7.82878 -64.1704 -82.6236 49.4315 -45.8622 TIMING: 38520 CPU: 120.683, 0.00311363/step Wall: 120.683, 0.00311363/step, 0.399132 hours remaining, 233.679688 MB of memory in use. ENERGY: 38520 4092.9199 20441.1453 15024.7405 221.8267 -202610.8309 2728.3662 113.4117 0.0000 52028.5941 -107959.8265 299.0090 -159988.4206 -107598.1317 299.1288 -217.1693 -196.2140 767257.6237 -16.7320 -16.5805 PRESSURE: 38560 -215.734 86.9201 -10.607 83.0482 266.964 -216.284 -50.5704 -176.812 -217.299 GPRESSURE: 38560 -100.641 61.6218 3.16118 54.3884 185.837 -202.185 -133.056 -193.069 -173.152 PRESSAVG: 38560 -49.3396 -86.7054 7.05308 -85.635 -13.5216 -76.484 -21.77 0.0115562 -30.9176 GPRESSAVG: 38560 -51.8902 -88.3779 -0.938031 -86.423 -15.2003 -82.5039 -21.246 -1.23646 -26.1903 TIMING: 38560 CPU: 120.807, 0.00309307/step Wall: 120.807, 0.00309307/step, 0.396463 hours remaining, 233.679688 MB of memory in use. ENERGY: 38560 4001.1989 20447.8396 15023.1063 239.2782 -203005.3314 3160.5000 124.7288 0.0000 52034.9684 -107973.7112 299.0457 -160008.6796 -107607.4546 298.9942 -55.3564 -29.3187 766393.7347 -31.2596 -31.0936 PRESSURE: 38600 288.226 -192.709 12.4175 -228.999 -227.017 -13.9418 -81.8937 -4.32306 100.969 GPRESSURE: 38600 260.094 -150.597 -51.897 -226.3 -165.912 29.9957 -84.0816 53.4571 151.05 PRESSAVG: 38600 36.5652 -59.6699 -21.4427 -74.5552 8.12537 -43.7801 -94.3877 -22.2556 25.4682 GPRESSAVG: 38600 41.0547 -57.4058 -14.1606 -74.0968 10.2928 -33.89 -103.8 -20.3256 16.6268 TIMING: 38600 CPU: 120.93, 0.00307169/step Wall: 120.93, 0.00307168/step, 0.393687 hours remaining, 233.679688 MB of memory in use. ENERGY: 38600 4004.3905 20424.9622 14998.0801 266.5843 -202793.6402 2978.3746 122.0369 0.0000 52050.9369 -107948.2748 299.1374 -159999.2117 -107582.5229 299.4554 54.0594 81.7442 767020.1034 23.3862 22.6581 PRESSURE: 38640 -264.234 48.4813 20.7928 12.9379 1.225 24.5988 -93.9544 9.56909 -152.539 GPRESSURE: 38640 -264.86 45.8329 37.6484 41.9062 -3.00283 35.6278 58.6192 0.550465 -59.2507 PRESSAVG: 38640 -42.6445 -81.7042 151.623 -118.873 86.6226 69.4845 38.289 57.2096 -110.526 GPRESSAVG: 38640 -46.3792 -82.4968 153.633 -120.04 86.1206 68.2526 41.029 47.4271 -106.105 TIMING: 38640 CPU: 121.052, 0.00306869/step Wall: 121.052, 0.00306869/step, 0.39327 hours remaining, 233.679688 MB of memory in use. ENERGY: 38640 3919.8091 20531.6753 14907.5189 249.8835 -202643.5231 2682.4773 117.4434 0.0000 52315.7552 -107918.9605 300.6594 -160234.7157 -107553.3975 299.0210 -138.5161 -109.0377 767644.5062 -22.1826 -22.1213 PRESSURE: 38680 -463.202 75.6788 31.7941 62.6235 -559.082 51.3449 -45.813 92.184 -548.813 GPRESSURE: 38680 -353.182 154.245 113.581 -30.3159 -560.776 94.4191 -69.6806 110.972 -575.139 PRESSAVG: 38680 47.5279 -3.66668 -22.471 -30.008 21.7708 55.1092 -108.878 60.9027 20.2784 GPRESSAVG: 38680 55.2708 -4.83076 -18.4257 -30.0956 14.9456 59.9983 -114.019 61.5526 17.683 TIMING: 38680 CPU: 121.175, 0.0030634/step Wall: 121.175, 0.00306341/step, 0.392558 hours remaining, 233.679688 MB of memory in use. ENERGY: 38680 4001.5156 20629.2558 14889.1194 258.5740 -202444.6415 2573.7383 107.2311 0.0000 52038.8392 -107946.3681 299.0679 -159985.2073 -107580.6609 299.8021 -523.6990 -496.3658 767714.9431 29.8590 29.2998 PRESSURE: 38720 -480.47 9.90295 -313.676 4.22233 -147.109 230.766 -316.715 288.935 -565.788 GPRESSURE: 38720 -472.621 41.8763 -323.789 -11.2547 -75.9343 178.831 -362.452 143.378 -560.036 PRESSAVG: 38720 86.1334 -49.876 21.1649 -60.4276 3.3639 11.6113 -24.7563 80.1183 -74.3572 GPRESSAVG: 38720 72.8418 -48.8907 17.7317 -52.5004 12.0037 3.78199 -7.38789 82.4236 -69.0401 TIMING: 38720 CPU: 121.297, 0.00306117/step Wall: 121.297, 0.00306117/step, 0.392237 hours remaining, 233.679688 MB of memory in use. ENERGY: 38720 4091.5289 20523.5877 14891.1810 231.9496 -202530.3791 2692.1590 109.0461 0.0000 51979.1484 -108011.7784 298.7249 -159990.9269 -107662.0948 299.8086 -397.7890 -369.5305 766946.1831 5.0467 5.2685 PRESSURE: 38760 187.728 248.816 -168.896 213.926 170.886 -257.338 -112.003 -295.221 334.411 GPRESSURE: 38760 254.5 247.803 -210.639 307.59 219.125 -204.691 -72.0506 -164.879 276.634 PRESSAVG: 38760 57.5347 2.81445 -88.0026 -14.1064 -91.7458 -40.3137 -66.3631 -30.0635 16.8014 GPRESSAVG: 38760 60.9525 8.10928 -90.9986 -9.18492 -95.5781 -43.6982 -69.8148 -24.7946 16.1082 TIMING: 38760 CPU: 121.42, 0.00307451/step Wall: 121.42, 0.00307451/step, 0.393914 hours remaining, 233.679688 MB of memory in use. ENERGY: 38760 4029.2906 20681.1914 15026.2727 253.7828 -203161.2740 3082.0323 112.5996 0.0000 51984.8058 -107991.2988 298.7574 -159976.1046 -107637.2939 299.4125 231.0085 250.0863 765749.5196 -5.8033 -6.1725 PRESSURE: 38800 310.855 15.954 -344.543 -26.9029 124.762 360.024 -224.504 261.727 129.197 GPRESSURE: 38800 361.302 78.5215 -338.569 -7.64287 169.098 232.25 -252.9 132.602 123.205 PRESSAVG: 38800 -0.259034 104.349 -117.939 58.2174 -77.9871 0.1649 -16.1493 -78.8138 -7.38973 GPRESSAVG: 38800 2.61031 94.3285 -124.399 61.9142 -74.8139 -6.31942 -17.7606 -64.6208 -13.1735 TIMING: 38800 CPU: 121.543, 0.00307566/step Wall: 121.543, 0.00307566/step, 0.394026 hours remaining, 233.679688 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: 38800 4027.0160 20585.5565 14962.5611 262.5663 -202929.2551 2920.4130 114.4324 0.0000 52031.5100 -108025.1999 299.0258 -160056.7099 -107649.8575 299.7313 188.2712 217.8684 764976.9064 -28.5453 -28.4590 PRESSURE: 38840 -221.924 85.3576 -136.623 102.658 -5.27167 10.5661 -67.8543 -92.3988 204.056 GPRESSURE: 38840 -170.15 117.696 -151.633 -25.1512 -0.276581 71.9389 -21.7892 -67.0462 212.52 PRESSAVG: 38840 -74.5351 75.0071 -212.379 65.4139 9.74539 145.769 -107.425 44.1244 20.5396 GPRESSAVG: 38840 -71.6043 77.6851 -209.804 54.548 6.27269 156.568 -101.207 29.7754 23.3914 TIMING: 38840 CPU: 121.667, 0.0030893/step Wall: 121.667, 0.0030893/step, 0.395739 hours remaining, 233.679688 MB of memory in use. ENERGY: 38840 4044.6550 20663.8993 14986.5678 277.8158 -202955.6221 2923.7339 116.4633 0.0000 51952.5612 -107989.9258 298.5721 -159942.4870 -107634.2991 299.2009 -7.7135 14.0312 764961.5181 -14.7500 -13.9801 PRESSURE: 38880 33.0598 89.9602 -174.338 139.855 -82.4073 115.123 -181.101 90.7237 -316.92 GPRESSURE: 38880 4.95822 28.7634 -337.894 264.361 -50.2434 69.5355 -259.876 130.885 -227.633 PRESSAVG: 38880 22.2281 36.8662 -185.365 76.215 -63.6723 93.1342 -159.511 24.3037 -14.0045 GPRESSAVG: 38880 15.8868 34.7761 -182.572 80.2985 -61.5223 93.1117 -170.654 26.5496 -10.7386 TIMING: 38880 CPU: 121.789, 0.0030609/step Wall: 121.789, 0.0030609/step, 0.392067 hours remaining, 233.679688 MB of memory in use. ENERGY: 38880 3986.0530 20497.1780 15004.3276 235.3377 -202982.4892 3086.0126 115.4809 0.0000 52077.3558 -107980.7435 299.2893 -160058.0994 -107619.3344 299.3845 -122.0890 -90.9726 764803.5818 -18.4829 -18.7914 PRESSURE: 38920 -51.9439 -261.365 -61.2073 -215.79 275.932 15.1024 -63.2281 63.6655 -94.7383 GPRESSURE: 38920 128.289 -222.711 0.864526 -255.821 179.066 9.42331 -49.5797 -114.713 -96.8003 PRESSAVG: 38920 -44.4244 33.767 -69.312 84.7605 55.4287 -84.8937 -77.6223 -68.5891 -31.4657 GPRESSAVG: 38920 -37.7045 38.1437 -66.941 87.0079 55.3475 -81.3154 -75.419 -72.6682 -36.4356 TIMING: 38920 CPU: 121.912, 0.00306566/step Wall: 121.912, 0.00306566/step, 0.392643 hours remaining, 233.679688 MB of memory in use. ENERGY: 38920 3964.8628 20425.6541 14990.5528 236.3971 -202932.8929 2930.0626 105.8940 0.0000 52343.8142 -107935.6554 300.8206 -160279.4696 -107562.4618 299.9158 43.0833 70.1850 764975.0342 -6.8205 -6.2642 PRESSURE: 38960 -4.99741 4.14785 -136.314 4.42737 -323.665 -150.566 -67.2265 -100.252 310.902 GPRESSURE: 38960 8.66741 -22.0059 -95.2841 52.7007 -159.642 -157.865 17.2444 -70.2934 221.574 PRESSAVG: 38960 61.2294 -91.0408 -28.44 -66.5061 13.1745 -51.6109 0.060205 10.1629 71.8998 GPRESSAVG: 38960 58.6289 -98.5635 -36.7508 -70.1025 12.5964 -53.2936 0.505403 6.69579 73.4833 TIMING: 38960 CPU: 122.034, 0.00305292/step Wall: 122.034, 0.00305292/step, 0.390977 hours remaining, 233.679688 MB of memory in use. ENERGY: 38960 3967.1876 20389.1718 14966.7014 279.2214 -202709.7561 2851.0305 105.9758 0.0000 52136.8203 -108013.6472 299.6310 -160150.4675 -107651.5512 299.4709 -5.9202 23.5333 764571.5590 48.7679 48.2362 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: 39000 -238.376 -122.721 -252.992 -168.841 346.381 73.8793 -169.155 113.767 63.1248 GPRESSURE: 39000 -185.685 -61.7638 -311.71 -95.1546 295.713 192.826 -265.782 29.758 135.218 PRESSAVG: 39000 15.5909 -26.8287 -145.641 -53.5713 29.3117 2.82746 -62.0289 54.5735 -18.7774 GPRESSAVG: 39000 13.357 -17.8627 -134.162 -62.1958 32.7021 -4.50716 -53.8804 60.8457 -18.9133 TIMING: 39000 CPU: 122.179, 0.00362461/step Wall: 122.179, 0.00362461/step, 0.464152 hours remaining, 233.679688 MB of memory in use. ENERGY: 39000 4023.5268 20592.2140 14963.3875 233.6400 -202663.6368 2710.3490 111.3981 0.0000 52018.9571 -108010.1643 298.9537 -160029.1214 -107641.7183 299.0885 57.0431 81.7489 766065.0092 8.7084 9.0486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 PRESSURE: 39040 -563.795 -153.93 15.3521 -176.201 -227.88 -40.8675 21.1687 -47.9658 -373.39 GPRESSURE: 39040 -499.315 -160.02 -89.1545 -167.989 -207.498 -114.609 81.8771 -38.2404 -363.47 PRESSAVG: 39040 -6.77386 -43.2961 -25.5996 -81.5597 109.094 -14.2679 11.0885 0.0262358 -13.3496 GPRESSAVG: 39040 -4.18395 -43.1388 -31.0026 -78.4629 103.089 -17.8904 -7.14549 -1.83091 -8.94842 TIMING: 39040 CPU: 122.305, 0.00315037/step Wall: 122.305, 0.00315037/step, 0.403388 hours remaining, 233.679688 MB of memory in use. ENERGY: 39040 3989.7361 20558.8462 14977.5441 215.9675 -202382.6904 2492.9696 115.1120 0.0000 51889.2440 -108143.2708 298.2082 -160032.5148 -107786.2682 299.3605 -388.3553 -356.7612 767813.6919 29.6569 29.9856 PRESSURE: 39080 -683.943 110.431 194.228 128.268 -186.547 198.99 160.749 131.899 -125.165 GPRESSURE: 39080 -602.385 193.643 143.37 -68.0656 -196.054 213.991 136.29 38.5328 -129.925 PRESSAVG: 39080 -73.9978 67.2346 12.9655 65.4321 122.598 -88.8623 -7.29355 -129.048 -4.89678 GPRESSAVG: 39080 -78.4532 71.3388 6.80822 66.6509 126.028 -71.1784 3.15378 -135.112 -5.34695 TIMING: 39080 CPU: 122.428, 0.00307179/step Wall: 122.428, 0.00307179/step, 0.393292 hours remaining, 233.679688 MB of memory in use. ENERGY: 39080 4037.9423 20532.3970 14890.2541 242.0956 -202643.7240 2685.8075 122.4656 0.0000 51983.5138 -108149.2481 298.7500 -160132.7619 -107786.9149 298.9568 -331.8851 -309.4546 767823.5418 14.5679 14.0759 PRESSURE: 39120 244.396 -141.386 -58.2767 -69.3505 -165.195 -296.872 -123.446 -336.367 -239.385 GPRESSURE: 39120 226.577 17.2394 -29.943 -39.0048 -74.6404 -268.61 -135.249 -318.815 -223.743 PRESSAVG: 39120 -1.16525 -13.7064 119.067 34.3865 -23.2253 -11.2924 71.2213 -62.6448 55.1 GPRESSAVG: 39120 -0.425463 -18.223 127.51 40.3065 -18.3694 -23.3634 68.4612 -51.3809 49.7306 TIMING: 39120 CPU: 122.55, 0.00305594/step Wall: 122.55, 0.00305593/step, 0.391227 hours remaining, 233.679688 MB of memory in use. ENERGY: 39120 4007.0363 20654.0272 14929.1777 231.4400 -202934.8197 3007.3931 119.6205 0.0000 51810.7200 -108175.4050 297.7569 -159986.1250 -107821.2384 298.6800 -53.3948 -23.9357 766972.5048 10.2365 10.3119 PRESSURE: 39160 -129.596 -109.879 176.607 -26.2014 120.825 87.6536 106.228 77.7327 65.9981 GPRESSURE: 39160 -161.016 -153.928 98.4379 -85.1018 174.295 36.9049 86.6143 -36.6224 104.637 PRESSAVG: 39160 -125.945 -26.1676 168.866 57.5112 122.835 -107.508 94.9735 -130.564 31.2845 GPRESSAVG: 39160 -122.583 -27.1703 170.676 59.6711 114.183 -111.207 95.1796 -141.635 35.5027 TIMING: 39160 CPU: 122.674, 0.00310316/step Wall: 122.674, 0.00310316/step, 0.397239 hours remaining, 233.679688 MB of memory in use. ENERGY: 39160 4008.0867 20637.3336 14981.1312 247.5429 -203022.5628 3167.6511 121.6689 0.0000 51660.0474 -108199.1011 296.8910 -159859.1484 -107844.1944 298.5149 19.0759 39.3053 766930.1691 9.3915 9.0343 PRESSURE: 39200 -357.526 59.8775 199.934 89.3931 -248.878 -253.183 141.058 -256.357 -588.8 GPRESSURE: 39200 -219.21 -15.9922 161.486 129.651 -259.103 -250.767 237.965 -247.053 -652.092 PRESSAVG: 39200 68.6773 -104.848 -0.00371101 -55.1906 -96.8143 -152.088 -58.4544 -155.142 -110.721 GPRESSAVG: 39200 64.4932 -108.409 -4.12583 -59.3891 -93.1381 -154.476 -50.6178 -141.706 -111.379 TIMING: 39200 CPU: 122.798, 0.00308107/step Wall: 122.798, 0.00308107/step, 0.394377 hours remaining, 233.679688 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: 39200 3995.9225 20519.2061 14920.9166 242.9540 -203041.7718 2910.2286 122.9242 0.0000 52105.4244 -108224.1954 299.4506 -160329.6198 -107856.9683 298.7552 -398.4011 -376.8018 768111.7476 -46.2861 -46.6745 PRESSURE: 39240 -126.861 59.7008 190.508 37.7639 -94.4534 72.17 179.229 44.1082 169.337 GPRESSURE: 39240 -155.654 22.123 154.731 73.4063 -8.10846 15.9721 200.873 48.2533 188.936 PRESSAVG: 39240 37.76 93.3279 104.681 98.2703 15.9613 105.329 57.5561 79.5814 65.0212 GPRESSAVG: 39240 35.3637 95.5703 99.1489 96.9485 18.2025 114.457 60.0273 64.5257 65.9869 TIMING: 39240 CPU: 122.921, 0.00308694/step Wall: 122.921, 0.00308693/step, 0.395093 hours remaining, 233.679688 MB of memory in use. ENERGY: 39240 3927.2146 20520.4100 14904.5091 237.2323 -202906.1227 3063.5245 119.7001 0.0000 51949.1077 -108184.4244 298.5522 -160133.5322 -107810.3991 298.7001 -17.3259 8.3912 766900.2599 39.5808 39.8510 PRESSURE: 39280 -145.377 -156.426 -179.847 -201.384 -321.986 -125.034 -175.419 -143.232 -267.161 GPRESSURE: 39280 -103.357 -278.462 -181.01 -82.7865 -242.794 -134.953 -253.25 -165.232 -306.283 PRESSAVG: 39280 21.7487 -72.1593 -37.8163 -98.6403 0.503391 14.5539 -40.8277 -6.51566 19.631 GPRESSAVG: 39280 23.9565 -74.9291 -35.2178 -95.4116 1.4322 11.2833 -33.975 0.907811 17.6482 TIMING: 39280 CPU: 123.044, 0.00307157/step Wall: 123.044, 0.00307158/step, 0.393094 hours remaining, 233.679688 MB of memory in use. ENERGY: 39280 3988.9501 20471.5746 14965.2371 236.8420 -203095.8546 2998.6893 108.5043 0.0000 52168.8674 -108157.1898 299.8152 -160326.0572 -107790.4981 298.6369 -244.8410 -217.4779 767322.0972 13.9610 14.3457 PRESSURE: 39320 -116.892 24.0755 -55.7425 -36.5752 100.465 -73.9494 -48.3803 -60.8879 134.25 GPRESSURE: 39320 -140.855 44.7083 -83.8028 51.4737 176.39 -84.3854 38.0598 -72.3432 146.87 PRESSAVG: 39320 38.302 -58.0922 -39.0369 -119.426 0.0320851 31.3806 -28.5021 23.1987 -48.7625 GPRESSAVG: 39320 44.7169 -55.0483 -26.5496 -118.152 0.208395 28.8626 -48.4527 21.9099 -56.4126 TIMING: 39320 CPU: 123.166, 0.00304586/step Wall: 123.166, 0.00304586/step, 0.389768 hours remaining, 233.679688 MB of memory in use. ENERGY: 39320 3951.2778 20487.5393 15025.6945 225.6077 -202666.7632 2970.0250 118.0387 0.0000 51759.3302 -108129.2499 297.4616 -159888.5801 -107774.4198 298.6088 39.2741 60.8017 767080.8725 -3.4762 -3.8291 PRESSURE: 39360 26.9291 -59.8749 -111.144 -110.043 1.70511 -197.351 -97.5145 -95.0918 191.58 GPRESSURE: 39360 43.6164 -153.861 -151.924 -178.093 -18.9161 -153.463 -83.0103 -162.144 264.729 PRESSAVG: 39360 -56.5725 4.90371 -12.8325 -51.3261 58.5057 -42.6445 -4.20979 13.24 71.3195 GPRESSAVG: 39360 -58.3673 -9.93353 -24.1701 -46.6062 51.7963 -44.8606 5.48041 7.13664 80.4082 TIMING: 39360 CPU: 123.289, 0.00306833/step Wall: 123.289, 0.00306833/step, 0.39261 hours remaining, 233.679688 MB of memory in use. ENERGY: 39360 3963.3020 20539.8053 15016.2188 240.7786 -203080.8896 3096.9607 115.7373 0.0000 52018.3410 -108089.7460 298.9501 -160108.0870 -107721.7128 298.7233 73.4049 96.4765 765742.3474 24.4176 24.6124 PRESSURE: 39400 31.0598 176.427 -48.3688 147.999 -298.515 -26.6922 19.5327 116.052 -31.7592 GPRESSURE: 39400 65.6512 102.83 -139.209 205.808 -186.536 86.6656 79.0894 168.619 -94.2497 PRESSAVG: 39400 11.6867 21.6722 -121.018 -15.3279 -32.8919 -81.1742 -69.438 50.0571 21.6699 GPRESSAVG: 39400 12.5277 28.9505 -126.288 -23.5677 -31.0081 -77.7564 -68.8439 62.6565 20.7154 TIMING: 39400 CPU: 123.411, 0.00306026/step Wall: 123.411, 0.00306025/step, 0.391542 hours remaining, 233.679688 MB of memory in use. ENERGY: 39400 3997.7907 20487.8470 14919.9335 238.1574 -202685.3329 2906.2261 105.9129 0.0000 52014.0588 -108015.4065 298.9255 -160029.4653 -107654.6589 298.8656 -99.7382 -71.7117 766399.0927 0.1549 0.7450 PRESSURE: 39440 -137.42 -179.73 200.765 -176.458 -23.9775 48.6727 249.072 151.991 -355.965 GPRESSURE: 39440 -196.314 -151.134 138.793 -190.734 23.6702 76.1816 273.332 88.1313 -254.695 PRESSAVG: 39440 -30.428 -22.8223 -6.68493 -42.1947 75.2601 -73.9724 48.5742 49.2081 -18.4195 GPRESSAVG: 39440 -34.9242 -22.4591 1.92235 -34.7431 80.8743 -73.3975 42.05 37.6507 -19.2195 TIMING: 39440 CPU: 123.534, 0.0030743/step Wall: 123.534, 0.00307431/step, 0.393307 hours remaining, 233.679688 MB of memory in use. ENERGY: 39440 3975.9483 20509.7169 14918.2270 273.3297 -202621.0031 2913.6588 114.0761 0.0000 51926.7661 -107989.2803 298.4238 -159916.0463 -107624.5839 298.6550 -172.4544 -142.4460 767578.4036 8.8042 8.9102 PRESSURE: 39480 -114.06 -62.7275 -203.716 -2.40109 -116.502 -315.748 -220.324 -158.612 -81.1537 GPRESSURE: 39480 -64.929 -130.134 -231.297 -27.7291 -82.0152 -203.98 -245.17 -105.743 -101.911 PRESSAVG: 39480 -93.9673 -81.3135 -56.0799 -46.8598 36.3042 -175.978 -32.4303 -37.987 -1.86365 GPRESSAVG: 39480 -88.0338 -82.1145 -54.664 -54.4941 34.6256 -173.361 -29.2061 -31.319 -7.64292 TIMING: 39480 CPU: 123.656, 0.0030491/step Wall: 123.656, 0.0030491/step, 0.390047 hours remaining, 233.679688 MB of memory in use. ENERGY: 39480 3997.9390 20767.6375 14942.5215 224.8323 -202767.5280 2810.8946 110.6545 0.0000 51944.4269 -107968.6217 298.5253 -159913.0486 -107614.6992 298.8800 -103.9053 -82.9516 766781.0453 -19.8422 -20.3504 PRESSURE: 39520 -140.611 -78.4231 145.643 -44.1028 72.6105 38.513 28.3367 67.8801 -287.227 GPRESSURE: 39520 -140.182 -218.118 136.261 -98.8848 45.8343 21.2778 124.408 99.1438 -192.15 PRESSAVG: 39520 -35.2254 -58.0368 74.179 -4.4272 24.5219 -171.173 -1.66614 -76.6656 -79.7692 GPRESSAVG: 39520 -40.2667 -66.6749 72.6524 4.38286 19.304 -174.835 -5.35329 -74.2167 -70.6315 TIMING: 39520 CPU: 123.779, 0.0030687/step Wall: 123.779, 0.00306871/step, 0.392522 hours remaining, 233.679688 MB of memory in use. ENERGY: 39520 4013.8382 20391.4021 14983.9974 258.2838 -202357.1728 2581.6843 108.0685 0.0000 51928.5005 -108091.3979 298.4338 -160019.8984 -107742.1028 299.2418 -118.4090 -95.4991 767048.4557 -30.1576 -30.5314 PRESSURE: 39560 -161.072 70.2134 128.854 68.2001 -79.0309 -3.7873 -24.9638 -16.6119 -331.004 GPRESSURE: 39560 -182.888 51.7166 117.122 120.852 -25.248 -3.06583 0.451716 85.018 -278.671 PRESSAVG: 39560 88.949 -2.36495 95.5552 12.6365 -26.1686 -20.248 -41.6346 -15.2828 13.4469 GPRESSAVG: 39560 93.2264 0.0955771 98.5985 4.76597 -27.661 -20.1432 -38.1684 -14.662 10.7608 TIMING: 39560 CPU: 123.901, 0.00306888/step Wall: 123.901, 0.00306888/step, 0.39251 hours remaining, 233.679688 MB of memory in use. ENERGY: 39560 3985.5210 20465.9126 15006.4267 244.9012 -203006.8713 3060.9234 107.9855 0.0000 52088.7754 -108046.4254 299.3549 -160135.2008 -107686.5876 298.7745 -190.3690 -162.2691 766051.0338 25.4091 25.4421 PRESSURE: 39600 130.161 -79.7089 372.087 -89.6341 253.629 54.7817 195.214 40.8183 70.1609 GPRESSURE: 39600 220.028 -74.8489 355.723 -149.409 193.827 -69.2533 162.011 174.622 107.643 PRESSAVG: 39600 74.9924 -92.7671 149.284 -99.5579 43.2073 -45.1612 -21.75 -65.0249 -32.9069 GPRESSAVG: 39600 73.5446 -86.1487 145.187 -96.7074 40.3763 -47.7128 -23.0145 -67.4766 -29.3907 TIMING: 39600 CPU: 124.025, 0.00308442/step Wall: 124.025, 0.00308442/step, 0.394463 hours remaining, 233.679688 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: 39600 3984.3855 20591.9049 15004.9847 248.2772 -203137.2482 3182.9665 109.1846 0.0000 51945.1578 -108070.3869 298.5295 -160015.5447 -107719.3034 299.3559 151.3170 173.8326 765370.3192 28.4309 28.1767 PRESSURE: 39640 -137.806 24.4986 135.903 13.4234 -171.109 17.9491 -2.78216 -16.3858 -385.952 GPRESSURE: 39640 -161.617 -85.561 200.64 154.033 -10.6347 3.78408 33.5659 121.531 -429.923 PRESSAVG: 39640 -72.4381 -34.7257 159.219 -49.6765 134.331 -18.4913 -2.94416 -38.3466 -0.306073 GPRESSAVG: 39640 -68.5035 -36.4296 156.857 -50.4348 143.502 -19.8287 1.34523 -40.0632 -13.7029 TIMING: 39640 CPU: 124.148, 0.00307392/step Wall: 124.148, 0.00307392/step, 0.393086 hours remaining, 233.679688 MB of memory in use. ENERGY: 39640 4023.6399 20547.7405 15047.4498 241.5578 -202769.1433 2628.3780 105.2641 0.0000 52104.1629 -108070.9503 299.4433 -160175.1132 -107717.4298 299.4506 -231.6225 -200.7251 765631.8742 20.5290 20.4319 PRESSURE: 39680 -0.649074 206.501 55.5573 196.286 -35.2471 112.347 41.1312 75.6455 61.9292 GPRESSURE: 39680 -50.5806 197.12 104.69 176.306 -48.1273 92.7669 -36.337 -29.5955 181.566 PRESSAVG: 39680 -24.0441 -16.9721 50.5162 -18.9756 93.4438 -23.7195 -31.3475 -61.1513 -16.3876 GPRESSAVG: 39680 -27.5498 -26.0725 47.4072 -16.1765 94.9927 -14.0036 -32.6233 -61.0824 -14.2262 TIMING: 39680 CPU: 124.27, 0.00306251/step Wall: 124.27, 0.00306251/step, 0.391593 hours remaining, 233.679688 MB of memory in use. ENERGY: 39680 3945.9146 20601.6506 15009.6602 258.0869 -202365.2306 2459.3312 115.8909 0.0000 51888.7771 -108085.9190 298.2055 -159974.6962 -107731.2297 299.1584 8.6777 27.6194 765560.5357 17.6707 17.7389 PRESSURE: 39720 -316.899 181.311 -76.987 117.95 -351.451 -66.6022 -10.9151 -124.392 133.045 GPRESSURE: 39720 -228.623 208.761 -8.01175 175.764 -269.338 -76.4256 -17.2019 -106.02 49.784 PRESSAVG: 39720 -33.2679 43.2599 23.0388 5.74725 -5.53895 -4.17648 51.1776 -45.948 -2.14026 GPRESSAVG: 39720 -27.5767 43.9955 35.7893 7.48985 -17.2264 -10.6221 44.9283 -39.3946 4.35661 TIMING: 39720 CPU: 124.394, 0.00309051/step Wall: 124.394, 0.00309051/step, 0.395139 hours remaining, 233.679688 MB of memory in use. ENERGY: 39720 4018.0643 20515.3232 15039.2867 255.4246 -202971.4720 2963.4379 119.4634 0.0000 52017.8375 -108042.6343 298.9472 -160060.4718 -107686.4798 299.1730 -178.4349 -149.3922 765163.3478 -13.6490 -13.4822 PRESSURE: 39760 62.8364 250.793 -207.308 189.952 235.59 26.4802 -87.4068 6.07774 -462.388 GPRESSURE: 39760 86.4123 92.2882 -232.798 183.797 214.21 51.5873 -141.927 59.3342 -385.032 PRESSAVG: 39760 64.155 30.1526 -101.567 -36.1006 -13.5208 -58.209 -0.876239 -102.875 51.5388 GPRESSAVG: 39760 57.3994 39.3723 -112.247 -49.7135 -4.36727 -58.1345 -0.743311 -100.853 49.5093 TIMING: 39760 CPU: 124.517, 0.00307771/step Wall: 124.517, 0.00307771/step, 0.393468 hours remaining, 233.679688 MB of memory in use. ENERGY: 39760 3981.9364 20504.3924 14977.2616 247.9805 -202549.5408 2596.7767 119.4652 0.0000 52088.0049 -108033.7231 299.3505 -160121.7280 -107668.9053 299.1536 -54.6538 -28.1365 765067.7744 34.0576 34.1805 PRESSURE: 39800 -174.915 -12.2165 -4.60924 -14.2231 -23.9425 -89.4038 31.2134 -37.2505 -223.882 GPRESSURE: 39800 -96.7657 8.12138 35.5728 104.341 -19.2135 -108.285 160.289 -85.1373 -222.685 PRESSAVG: 39800 -34.8349 -19.3911 -108.097 -40.1384 -65.2816 51.0514 -22.3812 57.5276 -71.9422 GPRESSAVG: 39800 -33.5262 -16.3525 -101.753 -44.8064 -68.7027 53.0286 -23.5197 49.1993 -69.7081 TIMING: 39800 CPU: 124.64, 0.00307751/step Wall: 124.64, 0.00307752/step, 0.39341 hours remaining, 233.679688 MB of memory in use. ENERGY: 39800 3976.9020 20296.8605 15006.4052 263.3675 -203077.1761 3076.5050 110.0880 0.0000 52160.7089 -108186.3390 299.7683 -160347.0479 -107819.7775 298.8445 -140.9130 -112.8882 765195.1157 -57.3529 -57.3123 PRESSURE: 39840 -20.002 -127.86 161.335 -135.519 8.97459 182.912 147.41 237.631 307.731 GPRESSURE: 39840 -19.7704 -120.906 108.691 -149.35 79.8093 283.35 5.23071 189.81 310.915 PRESSAVG: 39840 -2.28834 2.95667 6.7308 -4.85705 10.9281 52.988 18.0578 118.155 9.06425 GPRESSAVG: 39840 2.08356 -0.0603498 -1.53515 5.00727 10.9513 60.5711 19.2247 117.061 3.59972 TIMING: 39840 CPU: 124.763, 0.00308015/step Wall: 124.763, 0.00308015/step, 0.393711 hours remaining, 233.679688 MB of memory in use. ENERGY: 39840 3958.9459 20331.1794 14977.4093 246.3164 -202982.2734 2979.9965 116.4498 0.0000 52149.2148 -108222.7613 299.7023 -160371.9761 -107854.8346 298.6995 98.9012 123.6513 764658.8936 5.9013 5.5448 PRESSURE: 39880 505.036 -169.255 -233.651 -130.641 232.401 -70.5339 -205.512 -108.539 237.623 GPRESSURE: 39880 606.509 -132.504 -219.575 -146.478 175.071 -103.106 -144.23 -92.5168 278.544 PRESSAVG: 39880 7.706 -34.7104 -150.499 -18.5106 -62.807 43.5483 -145.238 42.7321 -34.2605 GPRESSAVG: 39880 1.78791 -29.5641 -142.584 -14.8686 -61.4686 34.1535 -144.058 48.8588 -29.6367 TIMING: 39880 CPU: 124.887, 0.00308503/step Wall: 124.887, 0.00308503/step, 0.394301 hours remaining, 233.679688 MB of memory in use. ENERGY: 39880 3891.5543 20508.6097 14986.4359 227.7909 -202620.2141 2732.0650 114.1106 0.0000 51891.4153 -108268.2323 298.2207 -160159.6476 -107905.5752 298.2996 325.0199 353.3747 765629.9947 -29.7872 -29.7725 PRESSURE: 39920 92.4747 -127.172 -85.7723 -71.4442 -377.238 202.681 -81.048 108.415 -6.38591 GPRESSURE: 39920 98.4967 -168.936 -143.072 -30.8199 -296.28 169.116 -21.383 136.563 -11.4994 PRESSAVG: 39920 8.83763 -159.363 -13.3323 -104.421 -224.709 -27.5705 5.23804 -95.3482 -40.0828 GPRESSAVG: 39920 12.571 -161.311 -12.0074 -109.44 -227.167 -24.8087 3.39667 -92.4792 -40.7805 TIMING: 39920 CPU: 125.01, 0.00307415/step Wall: 125.01, 0.00307415/step, 0.392876 hours remaining, 233.679688 MB of memory in use. ENERGY: 39920 3977.0072 20418.6640 15014.7176 252.4531 -202785.5875 2792.7192 114.2360 0.0000 51928.6372 -108287.1532 298.4346 -160215.7904 -107932.3721 297.7361 -97.0499 -69.7608 766061.6644 -85.3182 -85.1256 PRESSURE: 39960 141.041 -19.6116 55.5379 18.2863 -204.511 -103.763 5.16167 -185.094 267.6 GPRESSURE: 39960 104.763 -92.8415 59.7087 31.2197 -69.9965 -130.218 122.004 -243.255 254.573 PRESSAVG: 39960 156.622 -60.2138 3.31909 -9.67125 -165 22.2479 -16.621 -68.9286 1.96615 GPRESSAVG: 39960 152.35 -67.3351 0.830933 -6.74878 -159.063 23.8513 -18.2079 -79.8989 -0.65292 TIMING: 39960 CPU: 125.133, 0.00308408/step Wall: 125.133, 0.00308408/step, 0.394111 hours remaining, 233.679688 MB of memory in use. ENERGY: 39960 3931.7732 20492.2671 14891.4989 256.8742 -202771.4375 2951.5188 112.9625 0.0000 51941.7086 -108192.8341 298.5097 -160134.5427 -107835.8685 298.2246 68.0434 96.4466 766355.6085 -2.1373 -2.4553 WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40000 -59.1333 -34.5497 -85.3014 -19.5897 -482.586 -69.8175 -155.978 -106.712 -81.9853 GPRESSURE: 40000 15.4725 174.976 -94.7276 -62.5734 -470.077 28.8033 -77.6725 -153.129 -89.0831 PRESSAVG: 40000 36.6816 7.0538 51.5432 35.9224 57.5492 -155.647 -11.8026 -210.396 113.466 GPRESSAVG: 40000 43.4054 8.41062 49.3192 35.827 46.3651 -153.18 -7.97671 -206.313 117.913 TIMING: 40000 CPU: 125.296, 0.00406825/step Wall: 125.296, 0.00406825/step, 0.519832 hours remaining, 233.679688 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: 40000 4018.0851 20404.9746 14947.7705 228.9257 -202459.3641 2723.0442 112.2048 0.0000 51944.2389 -108080.1203 298.5243 -160024.3592 -107727.3827 298.5451 -207.9015 -181.2292 767098.9885 69.2322 69.2279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 PRESSURE: 40040 97.9997 -25.0474 224.404 -21.5696 43.7015 -72.5695 157.051 -12.4878 -114.744 GPRESSURE: 40040 88.0756 -63.0349 267.64 -35.7013 62.4846 -103.97 98.1649 48.5056 -48.6271 PRESSAVG: 40040 -50.8462 22.9444 47.4497 33.8157 18.3435 55.2617 -24.93 69.012 -19.5695 GPRESSAVG: 40040 -53.9576 29.022 50.7009 31.2148 21.163 55.6291 -29.2318 61.8905 -18.9971 TIMING: 40040 CPU: 125.423, 0.00317557/step Wall: 125.423, 0.00317557/step, 0.405733 hours remaining, 233.679688 MB of memory in use. ENERGY: 40040 3931.6869 20618.1583 14998.5069 263.0505 -202486.0305 2609.2642 118.5385 0.0000 51917.5700 -108029.2551 298.3710 -159946.8252 -107658.6246 298.3731 8.9858 33.9777 766080.7773 -17.3574 -17.2639 PRESSURE: 40080 141.344 69.4191 -116.123 43.0408 131.508 -18.1292 -148.039 67.0705 343.817 GPRESSURE: 40080 180.907 99.7494 -80.3138 150.035 182.847 -50.8886 -158.466 73.3911 342.114 PRESSAVG: 40080 -125.349 47.5987 104.262 29.894 138.143 -91.4603 52.4768 -20.5536 -17.2585 GPRESSAVG: 40080 -119.919 48.2806 110.479 24.5628 139.701 -93.2047 54.8183 -14.489 -21.4467 TIMING: 40080 CPU: 125.547, 0.00310617/step Wall: 125.547, 0.00310617/step, 0.396831 hours remaining, 233.679688 MB of memory in use. ENERGY: 40080 3895.6186 20531.9781 14917.8919 242.8401 -202758.0650 2939.3921 110.5056 0.0000 52012.9266 -108106.9119 298.9190 -160119.8385 -107750.8547 298.7745 205.5563 235.2893 766028.0201 -1.4880 -0.5552 PRESSURE: 40120 -44.6585 37.6082 124.321 43.3664 -239.793 127.767 133.996 280.056 -178.838 GPRESSURE: 40120 -24.2183 -63.7185 58.8939 72.5132 -169.585 90.7253 60.2036 72.6432 -194.144 PRESSAVG: 40120 -79.1627 -17.6977 2.5987 -23.1123 19.1091 -113.333 -3.61524 -4.58237 35.7689 GPRESSAVG: 40120 -83.4017 -26.0116 -5.22502 -16.1287 17.8012 -121.146 1.09574 9.80889 39.9057 TIMING: 40120 CPU: 125.67, 0.00306293/step Wall: 125.67, 0.00306293/step, 0.391272 hours remaining, 233.679688 MB of memory in use. ENERGY: 40120 4000.2180 20369.9657 14894.9839 244.5030 -202308.3947 2656.7333 111.4032 0.0000 52006.2324 -108024.3553 298.8805 -160030.5877 -107658.3349 299.0444 -154.4300 -129.3159 767726.2507 -8.0949 -8.5649 PRESSURE: 40160 32.2092 -162.523 -144.687 -163.518 187.88 -58.3502 -145.929 102.909 -148.824 GPRESSURE: 40160 55.4978 -116.227 -111.76 -171.822 230.088 -99.9317 -7.26117 181.198 -106.818 PRESSAVG: 40160 -8.17596 -83.7626 92.3041 -75.5963 -9.06183 -79.4479 87.0827 97.1649 -60.666 GPRESSAVG: 40160 -14.0663 -83.0612 94.143 -78.2802 -3.11189 -77.5948 83.9213 83.579 -58.5429 TIMING: 40160 CPU: 125.793, 0.00308447/step Wall: 125.793, 0.00308447/step, 0.393989 hours remaining, 233.679688 MB of memory in use. ENERGY: 40160 4029.0316 20430.9668 14973.9542 235.1948 -202717.6486 2868.7212 112.8871 0.0000 52042.2994 -108024.5935 299.0878 -160066.8929 -107661.5107 298.6531 23.7550 59.5895 766264.0464 -25.9679 -25.2404 PRESSURE: 40200 316.506 69.9921 20.6382 47.2707 167.953 -49.8078 23.1636 68.539 157.596 GPRESSURE: 40200 265.196 18.6518 71.5463 87.1389 240.978 -120.404 -31.8048 171.142 224.916 PRESSAVG: 40200 -59.1019 -136.582 47.346 -155.1 139.175 -129.527 55.3068 10.814 47.4109 GPRESSAVG: 40200 -51.1763 -127.272 45.4803 -151.028 134.297 -129.409 55.855 18.4985 40.8722 TIMING: 40200 CPU: 125.915, 0.00305368/step Wall: 125.915, 0.00305368/step, 0.390023 hours remaining, 233.679688 MB of memory in use. ENERGY: 40200 4034.7830 20416.0151 14942.1848 237.1072 -203266.1487 3279.0355 104.4700 0.0000 52240.4220 -108012.1310 300.2264 -160252.5530 -107638.6413 299.4087 214.0184 243.6966 764951.2096 42.4947 41.3308 PRESSURE: 40240 11.5375 -115.408 63.3333 -110.78 -38.083 -196.466 79.133 -184.659 342.403 GPRESSURE: 40240 128.742 -155.325 121.468 -144.561 -54.0793 -189.592 106.808 -125.403 308.586 PRESSAVG: 40240 11.9334 -17.1554 -52.2228 -27.2925 -32.1122 -255.79 -39.2388 -184.051 24.6437 GPRESSAVG: 40240 15.3965 -24.2529 -48.1173 -34.9746 -31.7257 -252.217 -38.3036 -191.831 22.3699 TIMING: 40240 CPU: 126.038, 0.00306687/step Wall: 126.038, 0.00306687/step, 0.391674 hours remaining, 233.679688 MB of memory in use. ENERGY: 40240 3851.3627 20516.1039 14974.0810 240.7491 -202812.4684 2976.1657 119.0621 0.0000 52133.7836 -108001.1602 299.6136 -160134.9438 -107644.4927 299.6007 105.2859 127.7498 765127.1981 1.4883 2.0136 PRESSURE: 40280 -287.219 118.395 96.5599 126.961 -638.885 52.3048 87.5575 -12.8534 -213.338 GPRESSURE: 40280 -299.544 96.9882 90.2592 72.6313 -518.426 64.4744 15.3742 -9.42625 -206.124 PRESSAVG: 40280 128.18 -44.6485 31.1165 -35.455 -37.795 -87.3077 23.794 -119.266 -7.09045 GPRESSAVG: 40280 125.739 -37.8755 24.6471 -34.2761 -33.912 -89.7677 15.8909 -116.607 -6.78973 TIMING: 40280 CPU: 126.161, 0.00307389/step Wall: 126.161, 0.00307389/step, 0.392536 hours remaining, 233.679688 MB of memory in use. ENERGY: 40280 3949.3512 20428.3327 14965.2228 242.5691 -202415.7417 2745.0737 125.2751 0.0000 52090.5275 -107869.3895 299.3650 -159959.9170 -107516.9925 299.2687 -379.8141 -341.3647 765972.0747 27.7648 28.3458 LDB: ============= START OF LOAD BALANCING ============== 139.356 LDB: ============== END OF LOAD BALANCING =============== 139.356 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 139.358 PRESSURE: 40320 58.5006 -59.5945 -5.07443 -60.9841 54.6972 220.789 -21.8242 170.892 -553.568 GPRESSURE: 40320 147.257 -78.9959 26.8731 -75.4818 -25.6954 92.5379 -83.4829 122.179 -514.976 PRESSAVG: 40320 -53.6866 11.0581 -12.2534 14.4805 125.924 103.623 -24.1349 45.9465 39.9801 GPRESSAVG: 40320 -58.2314 5.72463 -2.56645 24.5389 117.9 101.314 -28.5838 43.0815 50.27 TIMING: 40320 CPU: 126.286, 0.00312588/step Wall: 126.286, 0.00312588/step, 0.39914 hours remaining, 233.921875 MB of memory in use. ENERGY: 40320 4000.1539 20695.5658 14927.3201 232.8657 -202766.0147 2899.0046 115.3107 0.0000 52016.1965 -107879.5975 298.9378 -159895.7940 -107519.0077 299.4774 -146.7899 -131.1383 765353.9752 37.4057 36.6461 PRESSURE: 40360 -73.3352 24.4028 184.481 -2.01808 135.438 -42.5583 179.319 -109.573 -345.71 GPRESSURE: 40360 -69.369 52.7018 115.778 58.8207 224.849 -32.1936 159.824 187.017 -356.452 PRESSAVG: 40360 -36.7929 -164.293 169.027 -180.703 -14.7412 90.0481 160.628 32.4037 -11.8822 GPRESSAVG: 40360 -29.3286 -162.32 171.189 -196.611 -8.78456 85.7569 163.426 42.7471 -24.6881 TIMING: 40360 CPU: 126.409, 0.00309205/step Wall: 126.409, 0.00309205/step, 0.394786 hours remaining, 233.921875 MB of memory in use. ENERGY: 40360 4099.6187 20460.8223 14904.0629 233.8472 -202962.6888 2938.6587 125.9048 0.0000 52231.4263 -107968.3478 300.1747 -160199.7742 -107610.5932 299.2404 -94.5357 -66.9908 765273.9059 -21.1388 -20.9338 LDB: ============= START OF LOAD BALANCING ============== 139.666 LDB: Largest compute 6987 load 0.030201 is 15.5% of average load 0.194537 LDB: Average compute 0.004365 is 2.2% of average load 0.194537 LDB: TIME 139.669 LOAD: AVG 0.194537 MAX 0.213124 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.922 MB LDB: TIME 139.67 LOAD: AVG 0.194537 MAX 0.213124 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.922 MB LDB: TIME 139.67 LOAD: AVG 0.194537 MAX 0.213124 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.922 MB LDB: ============== END OF LOAD BALANCING =============== 139.672 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 139.676 PRESSURE: 40400 197.364 196.803 -23.2031 176.221 174.853 319.106 -42.7694 196.157 -40.0952 GPRESSURE: 40400 280.538 243.426 -2.42126 136.612 228.775 277.842 -9.4211 168.142 -96.3182 PRESSAVG: 40400 58.863 116.551 -5.99962 96.6848 -47.7869 109.74 -8.56635 2.54577 -61.0349 GPRESSAVG: 40400 56.1457 117.298 -20.5929 111.189 -52.3263 118.272 9.75433 -8.52689 -53.2403 TIMING: 40400 CPU: 126.543, 0.00334491/step Wall: 126.543, 0.00334492/step, 0.427034 hours remaining, 235.152344 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: 40400 3899.7309 20445.2536 14990.2331 238.7893 -202474.1879 2827.9156 119.9839 0.0000 52023.3414 -107928.9403 298.9789 -159952.2816 -107562.2442 299.6200 110.7073 137.6649 765766.0707 -16.6529 -16.4737 PRESSURE: 40440 175.53 153.068 45.3919 149.103 60.5219 -122.848 10.6484 -191.816 -203.828 GPRESSURE: 40440 275.568 142.652 3.23963 148.028 5.38866 -189.572 -69.519 -173.269 -170.78 PRESSAVG: 40440 -5.04105 90.9323 34.2116 70.2397 -61.5953 166.986 2.39749 59.0031 -44.7482 GPRESSAVG: 40440 -4.90567 90.6052 33.0666 63.1503 -57.26 167.657 -8.56357 64.5384 -49.364 TIMING: 40440 CPU: 126.666, 0.00308024/step Wall: 126.666, 0.00308024/step, 0.39321 hours remaining, 235.152344 MB of memory in use. ENERGY: 40440 3983.4436 20518.4905 15013.8031 251.1937 -202642.3939 2846.7629 114.9909 0.0000 52031.7038 -107882.0053 299.0269 -159913.7091 -107510.0898 299.0671 10.7414 36.7255 765568.8010 -37.1282 -37.1765 PRESSURE: 40480 56.699 -4.83763 -57.334 39.7667 -199.236 116.262 -48.0818 61.9676 -71.4484 GPRESSURE: 40480 108.933 -37.8652 3.0797 -32.1795 -92.1935 147.814 -82.2252 84.8078 -151.373 PRESSAVG: 40480 114.993 6.56011 -12.6054 34.8765 -99.0853 46.2193 -28.6153 -17.5148 -70.1509 GPRESSAVG: 40480 111.945 -1.35964 -0.698339 35.7807 -98.8284 51.1879 -35.2803 -16.8915 -66.3203 TIMING: 40480 CPU: 126.79, 0.00307826/step Wall: 126.79, 0.00307826/step, 0.392922 hours remaining, 235.152344 MB of memory in use. ENERGY: 40480 4035.3645 20413.6156 14993.0509 235.4861 -202823.7770 3063.8035 108.6362 0.0000 52079.8332 -107893.9871 299.3035 -159973.8203 -107525.4592 299.2551 -71.3283 -44.8778 764999.4797 -18.0810 -17.7345 PRESSURE: 40520 -28.0184 189.551 230.219 204.71 -43.0305 -154.134 183.673 -177.752 4.4759 GPRESSURE: 40520 47.5138 222.12 110.842 236.465 -33.0119 -184.756 222.719 -14.4315 -4.19159 PRESSAVG: 40520 98.231 -34.4777 33.6213 -3.00793 98.8116 -9.91199 7.27816 -49.6881 72.0883 GPRESSAVG: 40520 96.2338 -35.117 22.3176 -2.34296 98.8452 -23.2942 20.0676 -56.7218 73.0488 TIMING: 40520 CPU: 126.912, 0.00307105/step Wall: 126.912, 0.00307105/step, 0.391969 hours remaining, 235.152344 MB of memory in use. ENERGY: 40520 4032.7257 20602.0882 14977.4376 254.4023 -202905.7465 3056.8616 107.9745 0.0000 51948.0580 -107926.1986 298.5462 -159874.2566 -107566.8979 298.9312 -22.1910 3.4368 765745.5959 89.7103 89.3760 PRESSURE: 40560 84.7803 250.77 225.285 234.185 -199.005 -30.8755 250.415 -6.70575 -100.801 GPRESSURE: 40560 131.035 222.062 328.44 124.493 -208.227 24.5481 223.055 -45.5294 -64.0039 PRESSAVG: 40560 31.172 52.3799 184.163 48.5386 -51.866 57.3845 162.85 59.4644 -16.5979 GPRESSAVG: 40560 37.599 53.4123 196.272 47.2885 -59.7865 68.4056 151.863 56.7761 -14.2689 TIMING: 40560 CPU: 127.036, 0.00308586/step Wall: 127.036, 0.00308585/step, 0.393824 hours remaining, 235.152344 MB of memory in use. ENERGY: 40560 4034.0913 20448.7928 14946.1329 244.5447 -202987.2277 2937.1210 116.9346 0.0000 52345.4921 -107914.1184 300.8303 -160259.6105 -107543.0110 299.1237 -71.6754 -47.0653 766542.5996 -12.4306 -12.1521 PRESSURE: 40600 -290.102 -27.0196 -298.909 -63.1327 70.0249 -277.266 -215.114 -214.71 316.11 GPRESSURE: 40600 -251.763 -68.5133 -387.835 5.35498 171.605 -267.503 -190.787 -191.2 267.413 PRESSAVG: 40600 -40.5345 77.6664 -124.585 46.0268 29.5994 -97.3574 -65.0654 -40.3375 -5.82628 GPRESSAVG: 40600 -42.9241 77.3751 -131.023 52.4791 38.9444 -99.3494 -61.2429 -38.7489 -11.9577 TIMING: 40600 CPU: 127.161, 0.00312021/step Wall: 127.161, 0.00312021/step, 0.398174 hours remaining, 235.152344 MB of memory in use. ENERGY: 40600 3990.1845 20547.8276 14942.7004 256.9738 -202846.6286 2980.8840 113.0781 0.0000 52128.7079 -107886.2724 299.5844 -160014.9803 -107518.8591 299.4171 32.0107 62.4183 766132.2774 -5.5871 -5.3125 PRESSURE: 40640 263.646 -113.417 -133.778 -152.834 173.283 116.197 -30.7069 160.969 -126.734 GPRESSURE: 40640 234.738 -61.1074 -28.1057 -64.0115 188.861 112.879 -15.6468 88.8415 -38.4163 PRESSAVG: 40640 4.82645 -21.4791 -65.1439 -65.1632 -36.3029 -148.164 37.5064 -104.836 -17.0143 GPRESSAVG: 40640 4.24557 -17.0468 -79.5198 -67.4064 -43.825 -151.096 43.7016 -104.256 -10.1936 TIMING: 40640 CPU: 127.283, 0.00306092/step Wall: 127.283, 0.00306091/step, 0.390573 hours remaining, 235.152344 MB of memory in use. ENERGY: 40640 3990.4599 20592.3883 14940.7184 221.0195 -203026.7249 3211.6920 111.2181 0.0000 52111.4991 -107847.7296 299.4855 -159959.2287 -107488.5849 299.7133 103.3985 128.3942 765978.3488 -16.1636 -16.5910 PRESSURE: 40680 -173.964 194.99 -199.608 202.348 -151.648 -169.732 -130.55 -162.595 -462.187 GPRESSURE: 40680 -103.792 82.2918 -262.914 159.893 -133.793 -201.589 -150.578 -132.457 -457.584 PRESSAVG: 40680 -12.1949 -37.8127 -107.267 -49.637 4.5299 -171.574 -26.3407 -147.503 10.2984 GPRESSAVG: 40680 -11.1647 -40.1376 -97.0727 -55.5311 7.38587 -171.443 -35.2713 -140.806 6.63829 TIMING: 40680 CPU: 127.405, 0.00305448/step Wall: 127.405, 0.00305448/step, 0.389718 hours remaining, 235.152344 MB of memory in use. ENERGY: 40680 3908.0868 20622.5316 14911.7077 259.4134 -202729.7677 2918.7938 119.8174 0.0000 52232.3308 -107757.0862 300.1799 -159989.4171 -107381.3121 299.2694 -262.5998 -231.7231 767340.1493 0.8778 0.9532 PRESSURE: 40720 143.386 -143.426 309.883 -118.872 -32.2427 47.1499 315.958 -8.32382 138.838 GPRESSURE: 40720 193.269 -151.806 327.752 -50.0294 0.537077 80.2047 279.113 -33.56 116.66 PRESSAVG: 40720 68.7237 -126.147 40.9918 -109.348 55.9549 24.4344 76.5255 4.76154 -88.2359 GPRESSAVG: 40720 67.896 -128.662 45.8909 -100.129 60.0221 24.1085 82.851 5.26972 -92.4894 TIMING: 40720 CPU: 127.528, 0.00306647/step Wall: 127.528, 0.00306647/step, 0.391213 hours remaining, 235.152344 MB of memory in use. ENERGY: 40720 4046.5422 20500.9868 14957.3702 231.6360 -202980.7653 3196.3503 112.7068 0.0000 52091.7348 -107843.4381 299.3719 -159935.1730 -107486.1923 299.7134 83.3271 103.4886 765447.7460 12.1476 11.8095 PRESSURE: 40760 -119.417 17.5895 -211.216 38.1689 -306.577 19.1585 -204.346 -44.7662 -244.671 GPRESSURE: 40760 -31.9025 -3.68247 -334.871 133.365 -263.747 78.2854 -151.405 -63.2542 -283.523 PRESSAVG: 40760 8.39683 58.4478 88.1711 78.8542 -72.5526 120.96 88.9264 57.1126 11.8346 GPRESSAVG: 40760 15.9068 67.755 85.2081 71.2009 -74.8067 127.75 87.8097 49.3892 7.13866 TIMING: 40760 CPU: 127.65, 0.00305393/step Wall: 127.65, 0.00305393/step, 0.38958 hours remaining, 235.152344 MB of memory in use. ENERGY: 40760 3993.0428 20481.4335 14968.0310 236.3702 -202613.7041 2761.7422 110.7830 0.0000 52359.3551 -107702.9465 300.9099 -160062.3015 -107335.7691 299.8641 -223.5555 -193.0574 767216.7428 -17.4404 -17.2537 PRESSURE: 40800 188.599 -248.005 9.20328 -203.083 -269.556 73.6109 7.35057 12.0996 546.058 GPRESSURE: 40800 221.812 -234.91 -32.2904 -164.414 -256.683 110.283 -79.6498 122.867 560.502 PRESSAVG: 40800 90.9915 -30.3029 -44.2268 3.7271 -62.0869 189.024 -41.7654 128.105 -57.9357 GPRESSAVG: 40800 82.4712 -26.3683 -45.0345 1.62619 -60.235 185.946 -47.1285 136.487 -53.3223 TIMING: 40800 CPU: 127.772, 0.00305709/step Wall: 127.772, 0.00305709/step, 0.389949 hours remaining, 235.152344 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: 40800 3958.3394 20507.8363 14905.8785 258.7154 -202298.2884 2867.0465 114.4264 0.0000 51834.4109 -107851.6353 297.8931 -159686.0461 -107484.6060 299.3056 155.0340 175.2104 767064.9535 -9.6770 -10.3620 PRESSURE: 40840 -120.781 -144.017 63.1047 -82.6396 24.0317 -110.056 58.6111 -137.798 446.318 GPRESSURE: 40840 -67.6961 -183.888 38.9165 -18.8503 57.5425 -67.5355 22.3557 -176.377 470.589 PRESSAVG: 40840 -39.1567 -74.5759 17.5408 -26.4266 -82.5746 125.672 13.0874 80.2406 24.5973 GPRESSAVG: 40840 -34.8165 -76.4738 20.2886 -23.6891 -90.1636 127.503 19.604 75.1607 28.5406 TIMING: 40840 CPU: 127.894, 0.00305397/step Wall: 127.894, 0.00305397/step, 0.389516 hours remaining, 235.152344 MB of memory in use. ENERGY: 40840 3990.2515 20257.0082 14981.8911 238.0469 -202637.6489 3006.4895 109.2981 0.0000 52208.6905 -107845.9732 300.0441 -160054.6637 -107478.9079 299.1354 116.5231 153.4786 765600.8726 -32.3780 -32.1465 PRESSURE: 40880 -129.268 30.1046 -175.127 61.626 227.295 -124.508 -162.314 -126.383 -197.186 GPRESSURE: 40880 -51.941 -9.73955 -137.66 131.108 124.862 -103.114 0.502473 -83.7981 -120.113 PRESSAVG: 40880 29.8177 -112.816 -66.9986 -64.5565 -6.76495 -23.8091 -65.7937 -34.043 -48.2244 GPRESSAVG: 40880 21.7252 -122.087 -67.1131 -58.6867 -2.59594 -33.0478 -58.7501 -39.5857 -46.2244 TIMING: 40880 CPU: 128.018, 0.00307712/step Wall: 128.018, 0.00307712/step, 0.392435 hours remaining, 235.152344 MB of memory in use. ENERGY: 40880 3940.3566 20387.4366 14994.6718 237.7122 -202870.9967 2983.3959 110.6516 0.0000 52327.8174 -107888.9546 300.7287 -160216.7720 -107521.3583 299.5582 -33.0533 -15.7307 765164.6555 -8.3906 -9.0317 PRESSURE: 40920 -316.431 -49.5781 -12.107 -63.6292 -444.001 -10.7809 24.2988 -2.61167 -266.787 GPRESSURE: 40920 -177.564 -44.314 -8.1243 -135.623 -432.235 -34.5459 -74.2964 13.4285 -323.171 PRESSAVG: 40920 -48.2657 -99.1686 -105.016 -80.4743 -92.5054 -64.5059 -72.66 -72.182 -37.7848 GPRESSAVG: 40920 -48.1091 -88.8844 -111.399 -88.2385 -87.9206 -58.9841 -77.3832 -66.503 -41.6435 TIMING: 40920 CPU: 128.141, 0.0030772/step Wall: 128.141, 0.0030772/step, 0.392411 hours remaining, 235.152344 MB of memory in use. ENERGY: 40920 3964.0968 20370.3929 14989.6281 237.9512 -202421.7985 2726.9395 111.7037 0.0000 52190.4815 -107830.6048 299.9394 -160021.0862 -107457.3570 299.3767 -342.4062 -310.9899 765851.7076 -59.5186 -59.2244 PRESSURE: 40960 -302.374 355.342 41.5643 275.236 -241.981 -307.122 80.3494 -310.145 -448.748 GPRESSURE: 40960 -302.11 325.622 -40.9772 250.087 -290.635 -310.256 102.915 -233.429 -329.94 PRESSAVG: 40960 2.51695 72.9707 -124.371 21.91 76.7846 -113.937 -81.0299 -107.835 -19.4006 GPRESSAVG: 40960 3.06625 76.8926 -126.79 17.1613 71.9018 -124.485 -86.17 -109.263 -14.6301 TIMING: 40960 CPU: 128.264, 0.00308239/step Wall: 128.264, 0.00308239/step, 0.39304 hours remaining, 235.152344 MB of memory in use. ENERGY: 40960 4002.4859 20459.0616 14969.3296 225.4040 -202469.2493 2904.9277 107.7496 0.0000 51975.7082 -107824.5826 298.7051 -159800.2908 -107464.9773 299.2904 -331.0344 -307.5617 766631.6406 19.9670 20.1127 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: 41000 168.144 248.62 9.11099 170.005 -163.707 -46.8329 43.8944 -114.844 80.4508 GPRESSURE: 41000 167.138 162.49 -88.1318 189.546 -129.889 -26.7882 16.9614 -166.197 150.551 PRESSAVG: 41000 -51.0172 146.252 -88.2578 63.0671 5.06847 3.64421 -51.3328 -40.2628 88.5311 GPRESSAVG: 41000 -54.1466 132.911 -77.9469 75.0148 14.6592 14.4265 -48.4692 -41.885 82.3273 TIMING: 41000 CPU: 128.428, 0.00411002/step Wall: 128.428, 0.00411002/step, 0.524027 hours remaining, 235.277344 MB of memory in use. ENERGY: 41000 4033.9462 20333.9808 14999.2338 235.2867 -202904.3708 3262.9827 111.8969 0.0000 52102.3643 -107824.6794 299.4330 -159927.0437 -107462.8274 299.4042 28.2959 62.6002 766443.7936 14.1941 14.2800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 PRESSURE: 41040 -64.8904 152.506 -77.4374 95.8122 14.8069 -35.3496 -96.8728 -77.7027 -122.537 GPRESSURE: 41040 153.313 114.322 -122.85 115.663 -94.1752 68.8956 95.2345 25.2579 -159.533 PRESSAVG: 41040 124.089 108.503 14.008 35.8207 60.0824 35.0573 25.3079 -18.9862 -46.1838 GPRESSAVG: 41040 135.685 107.482 11.2569 27.2371 45.1893 31.113 23.2609 -15.9162 -41.9441 TIMING: 41040 CPU: 128.554, 0.00315217/step Wall: 128.554, 0.00315217/step, 0.401867 hours remaining, 235.277344 MB of memory in use. ENERGY: 41040 3915.0652 20378.9573 15013.5187 225.2523 -202612.3317 2957.4854 115.4159 0.0000 52275.0284 -107731.6084 300.4253 -160006.6368 -107359.3257 299.2527 -57.5400 -33.4650 766810.0729 45.9959 46.3102 PRESSURE: 41080 264.938 -52.7677 203.44 -64.0655 54.8017 35.862 61.0079 0.903004 260.531 GPRESSURE: 41080 193.485 20.1669 212.847 -42.5686 151.72 51.2249 -12.9866 -16.1609 303.324 PRESSAVG: 41080 2.38448 54.12 -13.2932 24.8953 64.6587 80.5491 -98.1562 34.1464 4.68649 GPRESSAVG: 41080 -5.52184 63.9725 -15.134 31.2095 74.3397 85.575 -98.3252 32.3147 2.11285 TIMING: 41080 CPU: 128.678, 0.00309359/step Wall: 128.678, 0.00309358/step, 0.394363 hours remaining, 235.277344 MB of memory in use. ENERGY: 41080 3971.7567 20417.6171 14955.3438 238.6360 -202549.9169 3144.4265 118.4418 0.0000 52019.7347 -107683.9602 298.9581 -159703.6949 -107315.4628 299.1443 193.4235 216.1762 767588.8663 23.9099 23.6436 PRESSURE: 41120 -3.71183 -69.7536 174.763 -23.6524 161.046 -60.9603 0.0359761 -17.5021 98.683 GPRESSURE: 41120 135.557 -126.599 148.115 -75.6141 132.487 -13.4813 93.399 -103.024 108.087 PRESSAVG: 41120 -110.556 34.4098 197.654 49.0657 64.7897 -7.90179 27.7857 1.37201 -45.2919 GPRESSAVG: 41120 -104.821 35.463 200.32 40.9384 65.6096 -8.75998 26.1663 8.6579 -50.1132 TIMING: 41120 CPU: 128.801, 0.00306521/step Wall: 128.801, 0.00306521/step, 0.390712 hours remaining, 235.277344 MB of memory in use. ENERGY: 41120 3990.0719 20287.0585 14895.4259 235.4519 -202296.7967 2931.9356 125.9620 0.0000 52157.4303 -107673.4606 299.7495 -159830.8908 -107307.5399 298.7281 85.3389 125.3767 766935.6329 -30.3527 -29.7749 PRESSURE: 41160 86.8732 -32.0349 165.244 41.8897 226.57 -45.5132 51.0605 34.628 -78.8561 GPRESSURE: 41160 60.1048 8.89171 270.996 121.512 245.015 8.03322 -41.9178 49.1205 -12.5998 PRESSAVG: 41160 36.8806 -91.6116 218.489 -25.8072 -33.0665 61.999 73.0404 130.777 -32.0169 GPRESSAVG: 41160 31.955 -93.3601 229.507 -19.2391 -40.8943 60.9837 66.2385 120.372 -21.1252 TIMING: 41160 CPU: 128.924, 0.00308824/step Wall: 128.924, 0.00308824/step, 0.393613 hours remaining, 235.277344 MB of memory in use. ENERGY: 41160 3941.8236 20477.2600 14967.2359 257.8764 -202628.5868 2979.9059 123.3076 0.0000 52261.9930 -107619.1842 300.3504 -159881.1772 -107263.2149 299.7161 78.1957 97.5068 767267.6303 -9.4009 -10.0215 PRESSURE: 41200 -190.096 -60.809 -22.2602 -22.372 -160.371 253.989 -102.623 326.339 22.653 GPRESSURE: 41200 -117.799 -239.002 4.82205 -7.83479 -187.77 227.292 -15.9807 363.953 69.1198 PRESSAVG: 41200 75.7127 -94.4458 140.977 -33.1251 0.17046 3.55121 33.3884 84.0654 35.0421 GPRESSAVG: 41200 78.3356 -99.2952 134.662 -42.2058 0.964326 7.24794 40.6668 86.1688 32.439 TIMING: 41200 CPU: 129.046, 0.00305116/step Wall: 129.046, 0.00305116/step, 0.388853 hours remaining, 235.277344 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: 41200 3969.2246 20388.5833 15046.0236 247.2431 -202656.5350 2939.6641 120.9883 0.0000 52377.2722 -107567.5359 301.0129 -159944.8081 -107199.4231 300.3020 -109.2715 -78.8165 766129.6744 36.9751 37.2463 PRESSURE: 41240 169.218 99.5438 -275.546 104.532 40.1426 -94.1359 -266.28 -73.5535 -394.098 GPRESSURE: 41240 136.887 82.2761 -234.774 161.842 105.049 -77.6322 -232.18 -124.582 -368.136 PRESSAVG: 41240 3.57532 -152.11 -2.43278 -129.974 -4.71308 -34.118 -41.7634 11.2564 21.7303 GPRESSAVG: 41240 -0.582747 -141.658 -3.60602 -120.378 1.82896 -41.8053 -50.9711 15.1265 20.8852 TIMING: 41240 CPU: 129.169, 0.00306303/step Wall: 129.169, 0.00306303/step, 0.390332 hours remaining, 235.277344 MB of memory in use. ENERGY: 41240 4027.2898 20654.8205 15016.5288 238.0378 -202361.9040 2636.5901 118.8508 0.0000 52173.0440 -107496.7421 299.8392 -159669.7861 -107136.4919 300.2144 -61.5791 -42.0665 766883.2772 6.8642 7.3771 PRESSURE: 41280 294.5 -219.731 -2.12197 -239.967 416.122 -35.3503 91.7737 -43.1557 162.679 GPRESSURE: 41280 327.511 -282.652 7.29111 -177.113 435.896 -17.5179 147.798 -94.8818 201.77 PRESSAVG: 41280 1.09816 8.68188 -208.531 -6.33456 -17.2117 -88.6975 -139.591 -95.1731 38.3537 GPRESSAVG: 41280 8.36674 -8.76748 -210.848 -1.73361 -20.4153 -88.2075 -130.986 -82.9686 33.7578 TIMING: 41280 CPU: 129.293, 0.00309464/step Wall: 129.293, 0.00309464/step, 0.394325 hours remaining, 235.277344 MB of memory in use. ENERGY: 41280 3987.5760 20678.0827 15050.7679 256.0723 -202518.5703 3016.6746 124.1022 0.0000 51919.6382 -107485.6564 298.3829 -159405.2946 -107123.9317 300.2861 291.1002 321.7255 765190.4721 7.4134 7.2364 PRESSURE: 41320 -128.501 115.528 -78.1975 78.4708 -74.1929 -127.489 -26.4605 -149.557 -23.8029 GPRESSURE: 41320 -139.165 252.562 -62.3947 41.3748 -39.8015 -63.5619 64.8359 -192.697 33.9354 PRESSAVG: 41320 3.28994 18.1052 -98.4888 -13.6171 70.5316 -0.241434 -25.084 -3.14417 45.1139 GPRESSAVG: 41320 4.1839 24.0862 -97.8474 -23.4259 69.6727 2.13654 -19.943 -14.1754 45.3651 TIMING: 41320 CPU: 129.415, 0.00307036/step Wall: 129.415, 0.00307037/step, 0.391199 hours remaining, 235.277344 MB of memory in use. ENERGY: 41320 4023.0803 20507.5667 15004.3059 239.4740 -202177.6827 2742.0190 125.1117 0.0000 52092.7056 -107443.4195 299.3775 -159536.1251 -107089.6495 300.1647 -75.4990 -48.3437 767300.3110 39.6451 39.7406 PRESSURE: 41360 -2.90034 84.0652 127.43 56.3142 -202.82 -78.5952 147.574 -203.852 67.6323 GPRESSURE: 41360 -31.7814 29.707 51.8529 91.6399 -160.967 -54.4199 -21.1638 -45.3743 128.86 PRESSAVG: 41360 -27.4362 27.0075 -70.8573 -0.730254 -86.2398 -61.8309 -37.5895 -136.954 -22.6995 GPRESSAVG: 41360 -33.025 20.406 -73.229 9.32836 -81.9785 -61.2421 -50.7238 -133.238 -23.5546 TIMING: 41360 CPU: 129.539, 0.00309117/step Wall: 129.539, 0.00309116/step, 0.393814 hours remaining, 235.277344 MB of memory in use. ENERGY: 41360 3980.4139 20709.7594 14979.7988 239.6364 -202386.2857 2822.6610 125.7128 0.0000 52109.1787 -107419.1247 299.4722 -159528.3034 -107050.6543 299.6458 -46.0295 -21.2960 766813.6005 -45.4585 -46.1860 PRESSURE: 41400 100.788 22.6887 181.456 2.24553 380.567 300.316 108.598 176.044 89.9732 GPRESSURE: 41400 233.147 84.0953 189.341 2.87671 386.534 281.034 54.7822 109.153 33.992 PRESSAVG: 41400 19.0756 136.762 11.7784 104.031 -45.5633 152.899 -10.9178 10.6836 28.6298 GPRESSAVG: 41400 23.357 146.021 11.659 98.7489 -49.1339 151.003 -5.40794 -7.39863 30.6429 TIMING: 41400 CPU: 129.662, 0.00307829/step Wall: 129.662, 0.00307829/step, 0.392139 hours remaining, 235.277344 MB of memory in use. ENERGY: 41400 3998.1193 20475.1426 15012.6142 259.8793 -202645.0873 3183.5568 122.5126 0.0000 52086.7209 -107506.5416 299.3431 -159593.2625 -107140.0205 300.0039 190.4428 217.8913 766450.3011 0.7140 1.6220 PRESSURE: 41440 -24.607 -280.863 128.209 -288.326 -201.766 13.4267 48.5259 -131.895 -319.187 GPRESSURE: 41440 -64.0621 -238.718 162.964 -271.116 -214.582 -0.496243 78.5345 5.4833 -198.841 PRESSAVG: 41440 23.1542 -70.0536 85.8059 -80.4858 35.0064 67.0066 3.78898 -64.1157 41.1663 GPRESSAVG: 41440 19.2046 -69.5855 91.6571 -87.616 29.2669 65.843 2.0586 -41.0332 48.2949 TIMING: 41440 CPU: 129.785, 0.00308082/step Wall: 129.785, 0.00308081/step, 0.392427 hours remaining, 235.277344 MB of memory in use. ENERGY: 41440 4073.0033 20498.5408 15042.3515 252.4661 -202287.4356 2686.0058 121.1226 0.0000 52041.8627 -107572.0830 299.0853 -159613.9456 -107211.9739 299.6517 -181.8533 -159.1618 766152.2960 33.1090 32.2555 PRESSURE: 41480 238.843 -119.997 54.039 -103.868 -175.261 197.799 -26.2753 122.919 188.132 GPRESSURE: 41480 241.929 -103.713 11.2941 -86.5561 -90.7773 185.351 -66.6338 -47.4375 179.555 PRESSAVG: 41480 -7.32579 -103.597 28.5025 -106.006 -13.7843 74.8639 -49.588 -46.36 -22.8491 GPRESSAVG: 41480 -7.44305 -109.197 27.2201 -104.006 -9.8659 69.0717 -43.8353 -60.1757 -26.2455 TIMING: 41480 CPU: 129.908, 0.00306155/step Wall: 129.908, 0.00306154/step, 0.389939 hours remaining, 235.277344 MB of memory in use. ENERGY: 41480 3971.1799 20514.0299 14955.0004 272.5046 -202679.7159 3091.1187 123.6231 0.0000 52058.5360 -107693.7233 299.1811 -159752.2593 -107321.3198 299.0528 83.9046 110.2355 765838.4580 -14.6531 -14.5181 PRESSURE: 41520 160.048 -155.807 -174.752 -118.146 145.033 -142.948 -207.324 -118.354 56.4561 GPRESSURE: 41520 204.968 -134.757 -127.734 -155.682 172.946 -56.8456 -210.194 -95.9101 43.0276 PRESSAVG: 41520 19.2074 -174.416 30.1305 -138.992 -48.0243 -7.66308 -33.9805 -26.5828 -27.8507 GPRESSAVG: 41520 16.5702 -159.408 27.1976 -136.961 -47.4951 5.5847 -37.0882 -20.2594 -29.4238 TIMING: 41520 CPU: 130.031, 0.00308618/step Wall: 130.031, 0.00308618/step, 0.393043 hours remaining, 235.277344 MB of memory in use. ENERGY: 41520 3983.1971 20600.7443 14923.3909 228.3181 -202822.8940 2931.3758 120.5300 0.0000 52390.6121 -107644.7257 301.0896 -160035.3378 -107274.8180 299.8093 120.5124 140.3141 766734.4695 -18.8892 -20.1162 PRESSURE: 41560 -30.5287 102.449 6.64014 134.777 -237.439 300.158 53.075 360.509 345.861 GPRESSURE: 41560 43.5119 2.81549 75.4308 38.4203 -125.004 262.166 27.1704 192.388 272.225 PRESSAVG: 41560 15.2513 -130.193 -64.408 -89.5317 -69.583 -37.1929 -53.7815 22.5028 33.2202 GPRESSAVG: 41560 15.5428 -130.692 -61.4787 -98.829 -62.755 -50.7766 -50.0261 24.9818 28.6991 TIMING: 41560 CPU: 130.154, 0.00306138/step Wall: 130.154, 0.00306138/step, 0.38985 hours remaining, 235.277344 MB of memory in use. ENERGY: 41560 4010.5693 20608.6915 14981.1562 260.1290 -202338.0683 2947.7955 117.4054 0.0000 51702.2392 -107710.0822 297.1335 -159412.3214 -107343.0634 299.1880 25.9646 63.5775 767139.0646 -7.0372 -6.1710 PRESSURE: 41600 126.041 -79.7327 -127.101 -89.1907 140.169 -159.489 -53.4336 -192.892 15.4785 GPRESSURE: 41600 130.305 -131.663 -142.544 -200.122 95.42 -122.745 -61.4879 -121.971 140.891 PRESSAVG: 41600 -42.9776 -83.1956 -98.7505 -62.7848 -19.0037 25.0263 -45.8866 33.3897 33.4405 GPRESSAVG: 41600 -41.9851 -101.86 -102.316 -47.8781 -35.9553 39.8082 -42.993 27.9856 47.3561 TIMING: 41600 CPU: 130.277, 0.00307648/step Wall: 130.277, 0.00307649/step, 0.391739 hours remaining, 235.277344 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: 41600 3930.1479 20590.0691 15009.5014 242.0673 -202275.2043 2818.0434 116.5378 0.0000 51978.3878 -107590.4496 298.7205 -159568.8374 -107234.2877 299.0274 93.8961 122.2056 767299.2312 -9.5136 -10.1948 PRESSURE: 41640 179.176 30.4646 -172.048 -62.6095 162.01 269.858 -118.087 159.581 -56.6491 GPRESSURE: 41640 277.867 130.631 -75.6664 -144.313 266.931 281.279 -45.1259 87.3121 -155.163 PRESSAVG: 41640 99.3973 11.6442 -175.377 -45.5473 -1.82806 25.6408 -102.312 -39.0366 -35.4681 GPRESSAVG: 41640 100.183 15.9676 -166.278 -51.7541 17.2481 20.1237 -107.006 -37.511 -53.4372 TIMING: 41640 CPU: 130.4, 0.00308672/step Wall: 130.4, 0.00308672/step, 0.393008 hours remaining, 235.277344 MB of memory in use. ENERGY: 41640 3997.0820 20506.9131 14953.1646 271.7548 -202974.7501 3343.4457 112.9005 0.0000 52161.8059 -107627.6835 299.7746 -159789.4894 -107262.2089 299.9924 94.8456 129.8784 766666.2251 20.7004 21.3314 PRESSURE: 41680 271.473 -217.83 -121.856 -335.938 -71.5865 -13.0397 -70.5986 -172.366 319.131 GPRESSURE: 41680 211.201 -146.695 -119.685 -209.436 -40.7045 2.43644 -11.7431 -94.6914 417.516 PRESSAVG: 41680 54.4325 -50.0574 -123.941 -155.91 -45.7934 95.2629 -68.4652 -59.3508 34.6901 GPRESSAVG: 41680 53.3006 -32.0296 -132.769 -157.045 -55.3445 92.8454 -75.4942 -59.385 43.5984 TIMING: 41680 CPU: 130.524, 0.00308814/step Wall: 130.524, 0.00308815/step, 0.393155 hours remaining, 235.277344 MB of memory in use. ENERGY: 41680 3990.7340 20482.4866 14898.6339 236.0663 -202877.4197 3181.1736 112.6194 0.0000 52358.8553 -107616.8506 300.9071 -159975.7059 -107245.0215 299.9588 173.0057 196.0040 766250.9745 14.4431 13.8515 PRESSURE: 41720 201.077 8.86092 -215.733 -56.2853 249.718 154.457 -123.901 0.625172 -19.8006 GPRESSURE: 41720 263.469 -16.7643 -149.623 -110.023 278.318 109.359 -164.376 -67.1348 0.937013 PRESSAVG: 41720 -13.9079 -11.0714 -184.91 -119.214 -48.6805 139.67 -115.689 -14.1761 39.1391 GPRESSAVG: 41720 -13.2731 -20.4856 -176.119 -125.379 -48.0769 146.809 -111.429 -16.5827 39.1474 TIMING: 41720 CPU: 130.647, 0.00306937/step Wall: 130.647, 0.00306937/step, 0.39073 hours remaining, 235.277344 MB of memory in use. ENERGY: 41720 3910.4094 20535.0770 14953.4286 259.6002 -202116.6030 2910.6872 110.4763 0.0000 51895.8571 -107541.0673 298.2462 -159436.9244 -107177.9780 298.7652 143.6647 180.9080 767445.4728 -7.8164 -7.4009 PRESSURE: 41760 110.469 -268.866 -93.0038 -237.431 87.4423 -66.3922 -48.6245 -178.226 -1.11971 GPRESSURE: 41760 108.683 -254.913 -109.994 -215.356 86.4412 37.2042 26.2413 -239.518 73.1687 PRESSAVG: 41760 88.3574 -88.1167 -92.3539 -96.6176 -68.9583 117.441 -19.8556 -15.839 -110.129 GPRESSAVG: 41760 88.4358 -88.6436 -97.5339 -84.0853 -63.6059 105.965 -19.5436 -10.944 -113.863 TIMING: 41760 CPU: 130.77, 0.00308088/step Wall: 130.77, 0.00308088/step, 0.392161 hours remaining, 235.277344 MB of memory in use. ENERGY: 41760 4022.3159 20641.1731 15026.2198 235.0320 -202785.7356 3225.3648 119.9235 0.0000 52101.8874 -107413.8191 299.4303 -159515.7065 -107049.9115 299.4836 65.5972 89.4311 768179.4040 -30.2432 -29.6777 PRESSURE: 41800 59.7979 -26.1213 -46.6993 39.6369 -88.8955 -188.217 12.0628 -234.666 277.683 GPRESSURE: 41800 91.2874 4.72165 -56.2163 12.4434 -60.8057 -148.886 53.4913 -188.595 303.582 PRESSAVG: 41800 -10.565 -116.877 24.5837 -63.3674 49.2792 10.3619 69.785 -72.7393 32.5011 GPRESSAVG: 41800 -9.57415 -117.23 21.5288 -66.4458 39.925 19.3775 75.4271 -79.3412 38.7033 TIMING: 41800 CPU: 130.894, 0.00309573/step Wall: 130.894, 0.00309573/step, 0.394018 hours remaining, 235.277344 MB of memory in use. ENERGY: 41800 4005.6090 20600.2997 14997.8053 264.7984 -202956.4251 3311.2871 111.0179 0.0000 52253.1393 -107412.4685 300.2995 -159665.6077 -107051.5889 300.5267 82.8618 111.3544 767505.7796 23.7384 23.0180 PRESSURE: 41840 159.43 -12.0123 -185.822 33.414 -41.1961 -103.541 -116.933 -96.6324 -163.723 GPRESSURE: 41840 199.734 39.4091 -232.208 -18.2211 -11.5051 -103.266 -162.501 -78.5443 -140.674 PRESSAVG: 41840 161.213 -21.5326 -118.188 34.8313 -36.2994 -53.3032 -49.6222 -66.7088 64.7534 GPRESSAVG: 41840 161.486 -26.4333 -119.814 38.7043 -30.7566 -49.1001 -54.263 -64.773 60.8236 TIMING: 41840 CPU: 131.018, 0.00309533/step Wall: 131.018, 0.00309532/step, 0.393932 hours remaining, 235.277344 MB of memory in use. ENERGY: 41840 3957.5208 20612.9941 15053.2101 243.1215 -202706.8980 3156.5447 105.9586 0.0000 52118.4006 -107459.1475 299.5252 -159577.5481 -107085.8840 299.7722 -15.1628 15.8516 768504.5525 63.2225 63.8510 PRESSURE: 41880 -412.558 16.9781 118.887 20.7802 216.868 141.37 88.4678 196.237 -390.339 GPRESSURE: 41880 -296.721 44.7576 97.9196 17.5477 182.517 80.685 102.553 151.736 -415.492 PRESSAVG: 41880 3.97363 61.0769 -53.9154 85.8345 78.1283 -1.80592 -23.0831 28.4688 -59.8131 GPRESSAVG: 41880 3.21 65.7945 -45.3695 81.757 77.2812 -15.8181 -25.0105 31.0936 -58.8793 TIMING: 41880 CPU: 131.141, 0.00309656/step Wall: 131.141, 0.00309656/step, 0.394055 hours remaining, 235.277344 MB of memory in use. ENERGY: 41880 4054.8540 20718.2711 15062.0708 242.6239 -202888.1777 3069.3315 112.5607 0.0000 52077.0774 -107551.3884 299.2877 -159628.4658 -107189.2958 300.0552 -195.3432 -176.5654 768497.5892 7.4296 7.2040 PRESSURE: 41920 149.324 -280.568 162.166 -317.933 -202.356 -188.365 90.4742 -198.517 -73.4933 GPRESSURE: 41920 74.1266 -265.859 160.668 -276.006 -109.779 -182.694 134.732 -226.121 -4.31762 PRESSAVG: 41920 -6.58696 -34.6255 57.7205 -47.7316 58.5441 -124.071 1.20967 -101.37 10.3604 GPRESSAVG: 41920 -13.1612 -37.2301 52.7742 -49.273 71.3712 -116.576 1.8978 -98.9715 5.85102 TIMING: 41920 CPU: 131.264, 0.00305955/step Wall: 131.264, 0.00305955/step, 0.389311 hours remaining, 235.277344 MB of memory in use. ENERGY: 41920 4000.3854 20460.8805 14987.6146 238.6697 -202851.3102 2978.0474 109.3214 0.0000 52373.6002 -107702.7910 300.9918 -160076.3913 -107334.0610 299.8713 -42.1752 -13.3234 768424.4850 20.7725 21.3537 PRESSURE: 41960 -9.30477 52.425 -30.6225 9.77167 -129.414 113.008 -93.8311 -2.30394 -48.0104 GPRESSURE: 41960 31.4215 32.8434 -38.8968 131.982 -111.503 102.661 -128.078 -24.2516 -38.7873 PRESSAVG: 41960 59.3986 -3.67735 160.895 -49.5267 -154.4 10.7963 81.2405 -51.9238 -12.7065 GPRESSAVG: 41960 64.4393 -2.53404 160.113 -47.818 -163.641 6.86968 79.388 -63.2667 -9.35444 TIMING: 41960 CPU: 131.386, 0.00305071/step Wall: 131.386, 0.00305071/step, 0.388152 hours remaining, 235.277344 MB of memory in use. ENERGY: 41960 3980.0975 20623.2071 14984.2280 240.1007 -202606.0918 3102.3890 115.3071 0.0000 51942.8080 -107617.9544 298.5160 -159560.7624 -107246.3437 299.2930 -62.2431 -39.6228 768983.1450 -35.9026 -36.1854 PRESSURE: 42000 -53.2851 -197.327 -54.6755 -240.07 -179.949 -13.5636 -107.897 -109.708 -421.007 GPRESSURE: 42000 -58.0246 -247.712 13.5512 -210.487 -83.6171 45.0785 -82.0983 -178.661 -421.297 PRESSAVG: 42000 -9.53793 -36.3818 -39.5165 -71.9067 15.9621 80.434 -96.657 -35.0687 -3.09804 GPRESSAVG: 42000 -11.0008 -35.9853 -38.4411 -73.1049 19.3059 89.7597 -91.5559 -17.6256 -3.85991 TIMING: 42000 CPU: 131.513, 0.00317046/step Wall: 131.513, 0.00317046/step, 0.403353 hours remaining, 235.277344 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: 42000 3985.6343 20437.3663 14952.9327 240.9953 -202601.3348 3043.5148 111.7265 0.0000 52175.1316 -107654.0331 299.8512 -159829.1648 -107287.1874 299.4167 -218.0803 -187.6462 768579.9727 1.1087 1.4817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 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: 42040 157.69 -20.1743 75.6859 -60.7369 196.623 40.2542 9.96571 -22.1263 127.954 GPRESSURE: 42040 262.207 -77.0577 20.0043 -8.67944 186.692 23.3965 -26.1815 -20.7628 105.447 PRESSAVG: 42040 -43.7816 0.131763 14.0141 -44.5432 39.951 95.5111 -34.9981 10.7911 41.1821 GPRESSAVG: 42040 -37.4104 -6.58995 12.6142 -42.2402 35.9441 96.4546 -41.6413 6.08087 39.1946 TIMING: 42040 CPU: 131.701, 0.00470483/step Wall: 131.701, 0.00470483/step, 0.598506 hours remaining, 235.277344 MB of memory in use. ENERGY: 42040 3836.4787 20480.2489 14988.6423 262.9409 -202823.4054 3107.3927 114.0212 0.0000 52377.3324 -107656.3484 301.0132 -160033.6808 -107286.0196 299.4089 160.7555 184.7818 767123.6751 12.4505 12.5761 PRESSURE: 42080 249.38 -43.8263 -19.3443 -75.155 -31.3563 -24.4621 -47.9489 -63.4482 79.8681 GPRESSURE: 42080 186.063 -17.0562 52.2106 -72.9153 53.4927 -33.0093 12.6639 38.8476 156.748 PRESSAVG: 42080 -7.28141 -8.93285 78.3234 -45.5217 -28.453 52.2359 29.256 2.66961 38.8642 GPRESSAVG: 42080 -6.36763 -2.4467 79.673 -43.6432 -29.1659 46.2079 33.4044 -2.86247 40.0809 TIMING: 42080 CPU: 131.824, 0.00308971/step Wall: 131.824, 0.00308971/step, 0.393012 hours remaining, 235.277344 MB of memory in use. ENERGY: 42080 3999.0473 20499.7034 14925.9276 256.6166 -202740.9899 3115.8438 105.8940 0.0000 52354.6742 -107483.2830 300.8830 -159837.9572 -107121.0757 299.9700 99.2974 132.1009 767232.5479 1.0433 1.5158 PRESSURE: 42120 285.912 -71.3395 -202.64 -93.5614 267.608 -295.694 -215.603 -311.312 47.8709 GPRESSURE: 42120 420.738 -178.685 -241.038 -144.226 200.492 -271.646 -208.631 -230.134 74.5558 PRESSAVG: 42120 3.90463 -10.8647 -44.1028 -36.0551 57.4213 32.6953 -65.9431 -3.93661 78.3266 GPRESSAVG: 42120 7.43442 -13.2535 -46.4317 -34.8413 57.2588 38.0992 -64.7712 -7.75803 75.1952 TIMING: 42120 CPU: 131.948, 0.00309899/step Wall: 131.948, 0.00309899/step, 0.394157 hours remaining, 235.277344 MB of memory in use. ENERGY: 42120 4046.9734 20549.0566 14965.7722 248.5196 -202754.7793 3270.4468 106.2159 0.0000 52149.0734 -107418.7213 299.7014 -159567.7947 -107054.9327 300.3885 200.4635 231.9285 766668.4650 46.5508 46.6295 PRESSURE: 42160 -201.587 -176.688 -0.252331 -200.177 -15.3383 -38.212 -3.3278 0.70193 230.552 GPRESSURE: 42160 -116.196 -130.174 153.75 -254.725 -9.77692 -5.66736 -70.9768 -9.3594 212.569 PRESSAVG: 42160 -11.3383 -97.958 -144.666 -120.504 -18.8603 -67.1859 -158.116 -46.154 37.188 GPRESSAVG: 42160 -19.7488 -96.4738 -131.735 -127.943 -14.5262 -70.3475 -164.948 -37.3252 41.9164 TIMING: 42160 CPU: 132.072, 0.00310017/step Wall: 132.072, 0.00310018/step, 0.394273 hours remaining, 235.277344 MB of memory in use. ENERGY: 42160 3980.0061 20557.6257 14938.1797 247.4666 -202351.0397 2734.1167 105.2956 0.0000 52229.5485 -107558.8008 300.1639 -159788.3493 -107198.6060 300.6897 4.5421 28.8656 767604.6055 2.3298 2.5471 PRESSURE: 42200 -130.387 -80.1335 9.40289 -104.002 -402.932 -158.83 2.98119 -136.878 -340.795 GPRESSURE: 42200 -132.015 -109.057 99.5078 -106.758 -379.448 -105.096 -96.2645 -225.714 -276.621 PRESSAVG: 42200 -65.6657 -60.7027 -98.4237 -81.7385 -73.1919 -87.0422 -109.229 -59.024 -31.2865 GPRESSAVG: 42200 -59.8256 -58.3727 -109.155 -73.5107 -81.9317 -91.3863 -103.24 -64.356 -26.8813 TIMING: 42200 CPU: 132.195, 0.00307706/step Wall: 132.195, 0.00307706/step, 0.3913 hours remaining, 235.277344 MB of memory in use. ENERGY: 42200 3955.4184 20561.5923 14947.8101 238.0841 -202102.7574 2543.4468 109.2287 0.0000 52128.2150 -107618.9621 299.5816 -159747.1771 -107255.1148 299.5776 -291.3715 -262.6948 767581.2649 -56.7147 -56.2129 PRESSURE: 42240 -98.6156 -65.8868 -21.8341 -96.0185 53.6101 84.1107 34.4522 46.9498 -55.3368 GPRESSURE: 42240 -91.5286 59.4304 -49.3347 15.2173 8.01686 66.2859 -7.24101 62.9503 68.3015 PRESSAVG: 42240 51.0582 9.66727 -63.1712 -22.4046 42.507 35.206 -32.9525 37.2432 48.8201 GPRESSAVG: 42240 44.5509 0.967599 -68.026 -25.8042 50.6681 43.6334 -30.2143 26.061 47.0487 TIMING: 42240 CPU: 132.319, 0.00308454/step Wall: 132.319, 0.00308454/step, 0.392216 hours remaining, 235.277344 MB of memory in use. ENERGY: 42240 3998.7004 20555.3031 14957.6984 230.9303 -202567.4752 2807.8368 105.1982 0.0000 52309.5215 -107602.2866 300.6235 -159911.8081 -107241.8610 299.6346 -33.4474 -5.0701 765662.4095 47.4618 47.4225 PRESSURE: 42280 -86.3222 194.904 -100.3 198.551 -237.995 53.0793 17.5407 -14.8288 -25.5424 GPRESSURE: 42280 -17.4421 101.1 -110.536 45.2555 -119.807 89.3907 -22.1241 41.853 -112.845 PRESSAVG: 42280 -72.4714 37.3097 -137.603 25.4071 -40.2525 34.6755 -49.8168 -44.9091 45.9446 GPRESSAVG: 42280 -60.702 37.6934 -126.897 33.2399 -46.646 23.2678 -60.1319 -33.6841 39.932 TIMING: 42280 CPU: 132.442, 0.00307211/step Wall: 132.442, 0.00307211/step, 0.390602 hours remaining, 235.277344 MB of memory in use. ENERGY: 42280 3923.8684 20700.6667 14951.1053 235.6329 -202264.6151 2612.8876 114.0928 0.0000 52174.6745 -107551.6869 299.8486 -159726.3614 -107191.2273 300.6494 -116.6197 -83.3648 766707.2851 -22.2598 -22.4720 PRESSURE: 42320 57.6107 34.4591 -81.8475 27.9923 150.191 123.05 37.3991 115.872 293.136 GPRESSURE: 42320 101.529 11.8091 -21.8385 44.0816 130.283 191.69 -9.54516 99.4652 351.592 PRESSAVG: 42320 87.0181 94.8242 -114.896 89.4009 -133.349 20.2779 15.1599 0.940852 -30.9061 GPRESSAVG: 42320 78.309 98.8464 -119.499 76.1656 -129.966 30.1403 21.6808 2.97465 -27.7535 TIMING: 42320 CPU: 132.564, 0.0030557/step Wall: 132.564, 0.0030557/step, 0.388481 hours remaining, 235.535156 MB of memory in use. ENERGY: 42320 3945.5434 20606.4477 14968.4367 239.5339 -202157.6260 2661.7794 110.4593 0.0000 52055.7163 -107569.7092 299.1649 -159625.4255 -107204.9032 299.3113 166.9793 194.4680 766659.7607 -25.7455 -26.4702 PRESSURE: 42360 -67.2155 38.6481 9.44295 28.7885 -272.119 172.762 34.7636 181.166 153.467 GPRESSURE: 42360 -29.7485 44.1379 -16.1374 64.9163 -246.944 138.901 20.9477 12.0701 156.622 PRESSAVG: 42360 3.52164 29.0592 -105.471 23.1127 47.7294 101.825 -32.0772 101.308 -29.301 GPRESSAVG: 42360 4.82781 30.1593 -106.223 32.1617 47.5884 93.3157 -26.8267 97.4616 -29.3712 TIMING: 42360 CPU: 132.687, 0.00306699/step Wall: 132.687, 0.00306699/step, 0.389882 hours remaining, 235.535156 MB of memory in use. ENERGY: 42360 3984.9941 20425.2512 15014.9972 242.8787 -202301.6706 2663.0255 108.4649 0.0000 52338.1298 -107523.9293 300.7880 -159862.0591 -107161.7468 299.1975 -61.9559 -40.0235 766070.9468 7.3167 7.6817 PRESSURE: 42400 -169.647 -232.343 -191.783 -242.462 -305.865 -67.9406 -192.482 -148.634 150.974 GPRESSURE: 42400 -138.814 -224.548 -176.092 -208.388 -328.917 37.8578 -150.927 -15.7899 233.733 PRESSAVG: 42400 -140.217 -156.408 -108.857 -165.31 56.6456 139.918 -103.658 108.963 -9.82521 GPRESSAVG: 42400 -141.92 -154.666 -105.92 -170.399 53.2371 142.28 -106.387 105.953 -5.46123 TIMING: 42400 CPU: 132.81, 0.00309313/step Wall: 132.81, 0.00309313/step, 0.393171 hours remaining, 235.535156 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: 42400 3972.7644 20517.7759 14927.9163 247.4750 -202148.3774 2800.0256 124.6122 0.0000 52128.5595 -107429.2485 299.5835 -159557.8081 -107060.2673 299.4722 -108.1789 -77.9991 767321.7459 -31.1321 -31.3815 PRESSURE: 42440 -205.549 4.88709 -167.374 -61.6307 -56.6432 156.723 -174.062 98.3578 -136.92 GPRESSURE: 42440 -192.349 -99.6947 -82.5078 -69.1127 23.9253 153.913 -182.65 106.772 -166.687 PRESSAVG: 42440 -19.0501 -1.79054 -72.4914 -37.263 80.6769 34.6642 -77.6519 -46.9218 36.0353 GPRESSAVG: 42440 -12.3187 -5.83259 -78.0918 -33.3179 80.3142 42.1807 -84.9477 -49.2178 29.9329 TIMING: 42440 CPU: 132.933, 0.0030676/step Wall: 132.933, 0.00306761/step, 0.389893 hours remaining, 235.535156 MB of memory in use. ENERGY: 42440 3979.2698 20478.7070 14991.5427 240.4418 -202361.7648 2883.9083 128.7347 0.0000 52195.2955 -107463.8650 299.9671 -159659.1605 -107097.6545 299.8275 -133.0374 -111.7036 767789.2326 32.5541 32.6428 PRESSURE: 42480 -5.73685 -62.9666 164.172 -122.582 53.4299 214.66 93.2203 178.819 104.928 GPRESSURE: 42480 74.725 -49.955 155.208 -103.224 112.496 295.044 58.4651 50.5441 83.0563 PRESSAVG: 42480 75.6393 17.6281 10.4132 -48.7165 -43.3825 34.6034 -27.0578 -6.92653 -20.2715 GPRESSAVG: 42480 68.0193 20.2824 12.9979 -57.3583 -39.8617 33.2222 -21.842 -6.57364 -16.296 TIMING: 42480 CPU: 133.055, 0.00305079/step Wall: 133.055, 0.00305079/step, 0.387722 hours remaining, 235.535156 MB of memory in use. ENERGY: 42480 3927.7307 20462.2061 14942.8689 240.3541 -202317.9785 3167.0278 126.2973 0.0000 51920.9089 -107530.5846 298.3902 -159451.4935 -107158.5034 299.0712 50.8736 90.0923 767328.6779 3.9951 3.9539 PRESSURE: 42520 184.088 -117.806 6.98568 -112.702 132.844 -139.042 -58.2061 -130.609 -51.5054 GPRESSURE: 42520 227.132 -12.762 108.538 -103.848 184.489 -197.445 5.80648 -118.042 -80.8271 PRESSAVG: 42520 -13.0851 26.9648 142.978 -6.90769 -8.28824 91.6486 72.3849 71.531 82.5077 GPRESSAVG: 42520 -15.4553 36.4433 141.366 -0.0597533 -2.71494 85.6277 76.9426 85.8957 81.1554 TIMING: 42520 CPU: 133.178, 0.00307925/step Wall: 133.178, 0.00307925/step, 0.391305 hours remaining, 235.535156 MB of memory in use. ENERGY: 42520 4006.7092 20551.0702 14984.9072 268.9307 -202486.6730 3011.8533 116.5464 0.0000 52075.3130 -107471.3430 299.2775 -159546.6560 -107098.1379 299.3528 88.4756 110.2646 766943.3444 20.3781 20.9951 PRESSURE: 42560 -234.954 147.643 -4.90078 207.463 137.624 320.882 48.722 303.311 -2.50543 GPRESSURE: 42560 -139.056 18.224 -38.6327 85.0474 92.0075 431.804 -26.9868 243.305 20.789 PRESSAVG: 42560 115.227 -120.367 2.73904 -83.4989 -35.9578 113.775 -11.2042 105.69 -50.4485 GPRESSAVG: 42560 125.325 -125.12 -2.984 -96.758 -50.3077 114.871 -18.5405 82.3352 -46.7323 TIMING: 42560 CPU: 133.302, 0.00309068/step Wall: 133.302, 0.00309068/step, 0.392722 hours remaining, 235.535156 MB of memory in use. ENERGY: 42560 3943.6596 20530.4964 14971.2220 253.9156 -202063.9982 2693.2571 109.5858 0.0000 52154.1233 -107407.7384 299.7305 -159561.8617 -107030.7743 300.3529 -33.2785 -8.7533 767479.8673 9.6071 9.4282 PRESSURE: 42600 395.48 -163.366 -236.291 -103.631 513.805 192.968 -79.0929 200.402 -303.222 GPRESSURE: 42600 368.04 -142.044 -213.751 -59.6465 555.137 174.299 -87.0306 117.28 -215.124 PRESSAVG: 42600 42.643 -73.9927 -44.8772 -3.94712 -18.3899 20.4365 69.3636 9.87366 -15.7364 GPRESSAVG: 42600 37.8359 -76.1423 -44.0183 11.0652 -9.69346 17.6801 66.5244 28.8142 -19.6524 TIMING: 42600 CPU: 133.425, 0.00307559/step Wall: 133.425, 0.00307559/step, 0.390771 hours remaining, 235.535156 MB of memory in use. ENERGY: 42600 3965.3695 20471.1585 15022.6637 241.3323 -202478.0937 3152.0766 109.1063 0.0000 52116.7715 -107399.6154 299.5158 -159516.3869 -107042.2863 299.7939 202.0208 236.0177 766145.0545 2.8389 2.8300 PRESSURE: 42640 3.08768 -193.473 -76.4935 -165.428 -382.105 -120.185 59.4757 -157.967 40.8988 GPRESSURE: 42640 28.2536 -171.294 -87.2784 -176.468 -322.22 -163.707 135.641 -89.0168 35.2571 PRESSAVG: 42640 120.007 -167.535 -32.8458 -123.556 -49.804 -4.43558 120.087 -21.0746 2.37629 GPRESSAVG: 42640 119.679 -171.483 -24.9574 -112.882 -50.8658 -4.09797 129.651 -20.0528 2.29412 TIMING: 42640 CPU: 133.548, 0.0030707/step Wall: 133.548, 0.0030707/step, 0.390115 hours remaining, 235.535156 MB of memory in use. ENERGY: 42640 3988.4354 20728.2543 15008.5553 252.1298 -202077.1601 2577.5325 110.7672 0.0000 52052.4324 -107359.0532 299.1460 -159411.4856 -107002.9350 300.5177 -112.7062 -86.2363 766575.5722 24.1931 23.7023 PRESSURE: 42680 -241.37 40.6713 -15.6872 48.1877 -132.961 -57.2719 66.9805 -85.4458 -370.342 GPRESSURE: 42680 -159.914 29.4561 -60.7776 102.811 -151.697 -62.7502 167.192 -1.37863 -354.596 PRESSAVG: 42680 -23.2817 -17.3525 -77.0979 -6.19257 4.90761 -85.8081 36.2218 -113.686 -50.2614 GPRESSAVG: 42680 -20.1323 -14.3709 -81.5557 -19.784 3.59108 -83.2532 32.0108 -122.359 -50.3572 TIMING: 42680 CPU: 133.67, 0.00306493/step Wall: 133.67, 0.00306493/step, 0.389349 hours remaining, 235.535156 MB of memory in use. ENERGY: 42680 3904.8255 20799.9565 14964.3326 240.2325 -202142.5072 2524.2898 119.0719 0.0000 52288.7365 -107301.0619 300.5041 -159589.7984 -106945.8330 300.3497 -248.2243 -222.0692 766056.6073 -22.8785 -22.2995 PRESSURE: 42720 -0.316462 -69.1675 48.5629 -71.4313 -422.819 91.0501 41.8317 38.3359 -157.222 GPRESSURE: 42720 -2.57747 -50.0885 92.9592 -86.1315 -323.058 190.642 -96.7817 0.902598 -179.275 PRESSAVG: 42720 12.6122 -81.1656 83.5802 -75.1631 -106.468 43.849 108.603 1.04096 -32.9588 GPRESSAVG: 42720 13.0489 -73.8902 89.4208 -69.2824 -104.085 34.032 95.162 11.6764 -34.6957 TIMING: 42720 CPU: 133.794, 0.00309407/step Wall: 133.794, 0.00309407/step, 0.393015 hours remaining, 235.535156 MB of memory in use. ENERGY: 42720 4026.9098 20615.7463 15033.5813 232.5013 -202218.5802 2810.8335 126.4436 0.0000 52098.8301 -107273.7345 299.4127 -159372.5646 -106920.0546 300.1240 -193.4525 -168.3036 766549.9277 -42.2714 -41.9107 PRESSURE: 42760 -129.619 93.1622 -9.7659 81.5721 -135.523 -37.7649 -10.3946 -54.3197 212.137 GPRESSURE: 42760 -104.849 80.4302 74.5285 129.369 -134.502 -66.7924 -63.9839 18.2681 293.075 PRESSAVG: 42760 83.6176 13.9643 -36.6403 7.69152 -149.101 66.9725 -44.7865 32.0253 55.5394 GPRESSAVG: 42760 86.4421 5.67989 -41.8145 2.76812 -154.025 80.4359 -29.1077 29.5749 57.53 TIMING: 42760 CPU: 133.917, 0.00306041/step Wall: 133.917, 0.00306041/step, 0.388706 hours remaining, 235.535156 MB of memory in use. ENERGY: 42760 3983.5117 20740.8013 14989.9544 244.9656 -202414.9397 2806.9428 114.2460 0.0000 52216.1474 -107318.3704 300.0869 -159534.5178 -106961.6016 300.5474 -17.6682 17.9083 766271.1705 -3.3148 -3.3510 PRESSURE: 42800 -79.1275 -119.619 1.71281 -127.544 -77.1627 -201.131 -9.79561 -242.657 -183.07 GPRESSURE: 42800 48.5372 -48.3215 10.1645 -11.251 -58.5247 -146.216 53.61 -75.6486 -246.623 PRESSAVG: 42800 42.679 -30.9226 -37.5964 -46.0793 -70.1901 -26.837 -46.6963 -60.8907 -69.1057 GPRESSAVG: 42800 34.756 -20.3964 -30.2414 -42.1895 -64.067 -25.4253 -47.5811 -63.6134 -66.8478 TIMING: 42800 CPU: 134.039, 0.00306919/step Wall: 134.039, 0.00306919/step, 0.389787 hours remaining, 235.535156 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: 42800 3992.6356 20641.1450 15053.0871 249.9663 -202446.3911 2780.3338 115.6674 0.0000 52142.5668 -107470.9890 299.6640 -159613.5558 -107114.7025 300.0763 -113.1201 -85.5367 766112.2060 -32.2056 -32.0529 PRESSURE: 42840 239.237 -72.4711 -120.664 -57.1882 -303.982 116.097 -66.4516 122.716 66.0608 GPRESSURE: 42840 274.595 -264.087 -84.4331 -76.205 -263.937 72.1586 -22.0397 106.886 78.3476 PRESSAVG: 42840 -41.9607 -5.25318 23.8143 -2.08444 28.0819 -26.9916 40.5629 -40.1929 -46.5111 GPRESSAVG: 42840 -37.837 -12.5602 20.4593 -7.09549 26.29 -28.3523 33.9493 -42.1112 -48.5676 TIMING: 42840 CPU: 134.162, 0.00306156/step Wall: 134.162, 0.00306156/step, 0.388784 hours remaining, 235.535156 MB of memory in use. ENERGY: 42840 4065.2476 20573.2240 14923.2913 243.9281 -202339.0899 2784.5558 107.0908 0.0000 52164.3464 -107477.4059 299.7892 -159641.7523 -107116.9926 300.0908 0.4385 29.6684 765568.3239 -20.1300 -20.0382 PRESSURE: 42880 -381.889 -148.504 -184.972 -164.886 45.606 -25.6351 -150.958 -57.7545 206.547 GPRESSURE: 42880 -303.734 -54.731 -180.133 -59.9148 96.0888 -52.2957 -54.7817 -57.5367 159.285 PRESSAVG: 42880 -22.113 -126.485 -98.1442 -121.172 72.9451 7.90157 -30.538 -5.08407 91.8872 GPRESSAVG: 42880 -17.0179 -120.659 -100.652 -125.164 67.1307 14.3229 -19.2851 -3.99585 92.9288 TIMING: 42880 CPU: 134.285, 0.00306865/step Wall: 134.285, 0.00306865/step, 0.38965 hours remaining, 235.535156 MB of memory in use. ENERGY: 42880 4030.9578 20570.4346 14981.5190 226.6962 -202352.2121 2685.6681 122.3698 0.0000 52212.8661 -107521.7004 300.0681 -159734.5665 -107166.6201 300.0984 -43.2454 -16.1202 765925.5049 47.5731 47.6806 PRESSURE: 42920 -126.208 319.143 182.878 288.422 -182.738 122.51 86.6576 114.508 -519.626 GPRESSURE: 42920 -123.866 161.263 207.003 233.324 -208.097 110.977 60.3839 141.793 -402.854 PRESSAVG: 42920 11.015 49.1915 46.059 26.6122 2.03247 45.6687 4.41866 22.8435 -21.9808 GPRESSAVG: 42920 -4.64452 35.6454 42.4747 32.7845 13.5515 31.3875 0.00426647 17.4482 -18.5616 TIMING: 42920 CPU: 134.407, 0.00306322/step Wall: 134.407, 0.00306322/step, 0.388927 hours remaining, 235.535156 MB of memory in use. ENERGY: 42920 3973.5856 20538.3947 14932.8952 234.5339 -202214.6821 2602.1982 117.0464 0.0000 52377.7084 -107438.3196 301.0154 -159816.0280 -107068.7041 299.8630 -276.1905 -244.9388 765352.2062 -2.9778 -3.2182 PRESSURE: 42960 -63.1756 -121.061 -144.588 -142.971 -217.312 -126.129 -240.923 -55.6493 -341.755 GPRESSURE: 42960 33.8275 -121.735 -77.7469 -200.092 -243.635 -140.28 -170.599 -57.5025 -314.121 PRESSAVG: 42960 64.5839 -72.3032 22.8702 -94.2072 -45.805 -33.7386 -87.1159 -4.5198 -40.8331 GPRESSAVG: 42960 84.5058 -65.5787 34.0564 -100.036 -53.6246 -31.6903 -88.2373 -8.81776 -53.2058 TIMING: 42960 CPU: 134.53, 0.00308187/step Wall: 134.53, 0.00308187/step, 0.391261 hours remaining, 235.535156 MB of memory in use. ENERGY: 42960 3961.9703 20585.9531 14978.5514 227.3124 -201773.7423 2408.0907 115.7690 0.0000 52052.4881 -107443.6072 299.1464 -159496.0954 -107087.7333 299.9472 -207.4142 -174.6428 765446.7836 -7.3514 -7.4415 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: 43000 409.028 43.9232 67.7197 11.8111 -83.4265 63.8523 43.0132 120.99 297.674 GPRESSURE: 43000 298.501 46.0731 -23.6121 -97.918 68.0145 91.8337 91.7012 174.262 311.139 PRESSAVG: 43000 36.1758 -15.7995 74.7301 -46.9141 -42.0299 8.29106 9.46893 78.978 10.8668 GPRESSAVG: 43000 21.7376 -20.305 67.5567 -46.5415 -38.8558 5.23921 2.64808 91.9824 22.4229 TIMING: 43000 CPU: 134.721, 0.00477224/step Wall: 134.721, 0.00477224/step, 0.605809 hours remaining, 235.535156 MB of memory in use. ENERGY: 43000 3968.8393 20614.8173 14998.2312 272.4960 -202426.5627 2899.1573 122.6681 0.0000 52233.2947 -107317.0588 300.1855 -159550.3535 -106945.4805 299.7831 207.7583 225.8848 764555.9598 1.6709 1.7682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 PRESSURE: 43040 -170.576 -63.7896 28.544 -86.6689 -25.496 267.862 66.6799 275.497 43.5838 GPRESSURE: 43040 -12.0911 78.6194 -28.8064 -88.8561 -56.3728 231.622 174.786 301.267 11.1813 PRESSAVG: 43040 29.4745 -84.0483 9.59264 -115.79 -137.259 131.775 24.7095 170.761 0.583823 GPRESSAVG: 43040 36.2037 -81.6978 3.73441 -107.454 -138.825 137.649 31.0668 166.454 -2.22979 TIMING: 43040 CPU: 134.847, 0.00315349/step Wall: 134.847, 0.00315349/step, 0.400283 hours remaining, 235.535156 MB of memory in use. ENERGY: 43040 4034.3341 20594.0557 14973.6459 257.5117 -202068.5415 2741.7468 125.1708 0.0000 51962.8757 -107379.2008 298.6314 -159342.0765 -107008.3743 300.3371 -50.8293 -19.0942 766204.0026 -35.7335 -34.9503 PRESSURE: 43080 -102.739 -296.948 -175.588 -278.409 16.1941 10.0988 -75.4443 -26.252 379.329 GPRESSURE: 43080 -172.479 -279.728 -186.657 -336.514 152.572 49.0555 -147.532 -174.801 367.774 PRESSAVG: 43080 -35.1626 -106.745 -83.7369 -110.171 -4.49278 21.7082 -13.5346 1.58955 35.4781 GPRESSAVG: 43080 -38.3588 -101.549 -78.0206 -119.276 -2.40381 19.2529 -14.2629 5.20496 35.3319 TIMING: 43080 CPU: 134.971, 0.00308224/step Wall: 134.971, 0.00308224/step, 0.391205 hours remaining, 235.535156 MB of memory in use. ENERGY: 43080 4004.2649 20628.7567 14951.0448 261.0994 -202311.8048 2979.6648 122.6201 0.0000 52026.7959 -107337.5582 298.9987 -159364.3541 -106985.5899 300.0085 97.5947 115.9556 765946.5351 -1.3924 -1.8102 PRESSURE: 43120 -231.072 14.0753 -21.5721 42.1404 55.5414 64.6849 54.2376 43.7402 303.885 GPRESSURE: 43120 -5.40154 60.0351 -88.8683 85.6992 -51.1813 103.61 73.9449 183.036 269.309 PRESSAVG: 43120 -36.3903 -95.536 -53.4025 -64.6543 -97.1204 8.47936 45.8487 -16.4134 18.6792 GPRESSAVG: 43120 -33.7299 -104.579 -52.0054 -53.1166 -99.0294 9.31612 41.0775 -18.1504 16.381 TIMING: 43120 CPU: 135.094, 0.00309319/step Wall: 135.094, 0.00309319/step, 0.392561 hours remaining, 235.535156 MB of memory in use. ENERGY: 43120 3914.2968 20506.9077 15035.0126 246.9259 -202231.5716 2771.4717 115.4384 0.0000 52317.0136 -107324.5049 300.6666 -159641.5184 -106951.1495 299.7916 42.7847 70.9086 766459.8365 -38.2772 -38.7928 PRESSURE: 43160 -156.755 22.1134 153.89 0.535859 -94.6537 43.0357 154.839 79.3541 -379.381 GPRESSURE: 43160 -171.255 -34.0115 145.861 5.35547 -17.1041 16.3185 141.504 108.247 -378.623 PRESSAVG: 43160 -74.243 -66.7164 73.2078 -67.4767 52.2936 60.1459 116.96 70.7623 -50.3257 GPRESSAVG: 43160 -72.8465 -68.2418 67.6464 -62.3704 51.5832 60.3183 123.048 65.897 -49.1019 TIMING: 43160 CPU: 135.217, 0.00306873/step Wall: 135.217, 0.00306873/step, 0.389422 hours remaining, 235.535156 MB of memory in use. ENERGY: 43160 4089.5555 20655.7907 15009.9639 247.2694 -202533.0263 2898.5640 108.9006 0.0000 52186.2303 -107336.7520 299.9150 -159522.9823 -106969.0475 300.4920 -210.2632 -188.9940 766642.3362 -24.0917 -23.4551 PRESSURE: 43200 -399.853 143.233 5.35267 103.769 206.896 -259.108 -109.561 -216.936 296.178 GPRESSURE: 43200 -294.862 159.412 16.476 0.827689 190.04 -265.893 -155.689 -243.262 279.007 PRESSAVG: 43200 -90.8322 21.6678 142.967 -8.761 57.7905 -158.951 83.6756 -106.715 -10.0676 GPRESSAVG: 43200 -94.2483 21.8273 146.426 -24.2489 61.7238 -148.534 74.0841 -107.066 -13.1493 TIMING: 43200 CPU: 135.34, 0.0030755/step Wall: 135.34, 0.0030755/step, 0.390247 hours remaining, 235.535156 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: 43200 3955.2613 20671.7634 15016.8579 247.1932 -201925.4430 2535.7477 120.0275 0.0000 52150.5438 -107228.0481 299.7099 -159378.5919 -106862.9479 300.4842 34.4071 58.0619 767362.7484 -14.3698 -15.2246 PRESSURE: 43240 76.5519 -113.804 69.1284 -170.527 74.7601 -103.198 -52.7542 -63.7017 -94.4941 GPRESSURE: 43240 -35.1266 -187.836 51.3893 -92.9004 181.34 -124.784 -93.5982 -164.908 0.557367 PRESSAVG: 43240 31.1539 -3.76342 -21.8075 -50.6819 54.6168 -76.6536 -156.282 -35.964 -32.2854 GPRESSAVG: 43240 34.0233 6.08928 -25.7169 -47.7753 52.5984 -86.8623 -146.97 -29.4853 -32.7815 TIMING: 43240 CPU: 135.463, 0.00307061/step Wall: 135.463, 0.00307061/step, 0.389592 hours remaining, 235.535156 MB of memory in use. ENERGY: 43240 4023.8278 20588.2500 15016.6081 254.8455 -202248.3818 2760.6551 125.3340 0.0000 52230.4969 -107248.3643 300.1694 -159478.8613 -106888.1433 300.0116 18.9393 48.9237 767127.8857 17.8284 17.9468 PRESSURE: 43280 29.0937 -127.8 16.8731 -141.509 181.569 185.799 -63.2775 223.684 83.6871 GPRESSURE: 43280 126.548 -70.9925 -103.85 -175.949 137.012 157.223 -101.3 226.861 107.316 PRESSAVG: 43280 -131.046 68.7026 30.6022 25.1629 97.5186 -46.9524 -61.2886 -8.6277 21.4215 GPRESSAVG: 43280 -130.942 68.3132 37.4364 31.0249 93.0301 -49.6188 -72.386 -12.2718 25.7317 TIMING: 43280 CPU: 135.585, 0.00306049/step Wall: 135.585, 0.00306049/step, 0.388274 hours remaining, 235.535156 MB of memory in use. ENERGY: 43280 3998.6928 20545.2843 15065.3495 249.5606 -202582.4905 3197.6641 112.4410 0.0000 52152.5891 -107260.9091 299.7216 -159413.4983 -106918.3573 299.8261 98.1167 123.6252 765853.9270 -4.0353 -4.0602 PRESSURE: 43320 -64.1696 -12.2056 -253.735 -21.3015 -91.3758 151.99 -304.607 171.479 -74.1863 GPRESSURE: 43320 -67.5805 80.048 -244.426 -1.36158 -13.7945 186.9 -349.129 256.457 -63.6154 PRESSAVG: 43320 -21.8327 -2.07325 23.0965 -5.82541 -95.4313 -44.5102 -48.7008 -21.0916 26.4479 GPRESSAVG: 43320 -20.8735 -1.07599 23.4228 -13.2802 -91.8326 -40.7712 -43.4216 -4.62667 22.6902 TIMING: 43320 CPU: 135.708, 0.00307098/step Wall: 135.708, 0.00307098/step, 0.389571 hours remaining, 235.535156 MB of memory in use. ENERGY: 43320 3941.6058 20577.4346 15030.7986 278.4998 -202502.1642 2980.8172 108.6580 0.0000 52350.5881 -107233.7620 300.8595 -159584.3501 -106866.8433 300.4823 -76.5772 -48.3301 765992.6537 -30.2720 -30.0053 PRESSURE: 43360 68.1836 95.057 3.04763 50.8122 47.8336 205.443 0.231353 162.369 56.6521 GPRESSURE: 43360 130.137 85.0539 32.9197 27.0997 60.1796 205.899 -3.94433 -8.59356 50.4354 PRESSAVG: 43360 58.719 25.219 81.8937 -3.60848 -27.0673 -17.7144 73.7297 -30.135 37.1455 GPRESSAVG: 43360 49.0193 22.1522 79.6696 -2.38404 -22.6054 -15.2904 75.6413 -46.7539 41.4079 TIMING: 43360 CPU: 135.832, 0.00308355/step Wall: 135.832, 0.00308355/step, 0.391132 hours remaining, 235.535156 MB of memory in use. ENERGY: 43360 3992.7684 20643.6878 14940.7980 244.6884 -202277.3603 2971.3887 100.3579 0.0000 52123.4613 -107260.2097 299.5542 -159383.6711 -106897.6518 300.5849 57.5565 80.2507 766497.2656 22.9324 22.6073 PRESSURE: 43400 -142.56 -38.9994 -12.3899 -76.4784 -387.792 94.6366 30.5145 36.5741 287.594 GPRESSURE: 43400 -49.4482 -9.67965 81.4942 -80.3008 -270.887 50.9769 18.271 -4.06866 171.137 PRESSAVG: 43400 -20.0895 -39.6894 15.2111 -87.4358 -16.2396 65.3713 33.3698 21.437 7.7148 GPRESSAVG: 43400 -7.18888 -41.044 22.3492 -75.8011 -24.9734 65.495 31.762 18.0951 5.47932 TIMING: 43400 CPU: 135.955, 0.00309396/step Wall: 135.955, 0.00309396/step, 0.392418 hours remaining, 235.535156 MB of memory in use. ENERGY: 43400 3959.0683 20632.5048 14945.2196 251.7068 -202476.9579 2882.1345 106.3916 0.0000 52362.6398 -107337.2925 300.9288 -159699.9323 -106967.6281 300.5136 -80.9191 -49.7329 766406.4427 -9.5381 -8.8943 PRESSURE: 43440 -315.585 -252.699 48.9225 -271.879 64.7303 112.985 154.119 54.9435 255.123 GPRESSURE: 43440 -191.542 -272.317 46.7863 -263.657 50.0542 143.467 204.668 8.99451 216.119 PRESSAVG: 43440 29.558 -12.4665 -24.7527 -34.3713 -83.137 71.457 48.9999 8.06145 -14.7574 GPRESSAVG: 43440 25.3727 -13.3876 -33.7143 -41.5914 -83.1626 67.1586 54.1305 5.83697 -11.451 TIMING: 43440 CPU: 136.079, 0.00308728/step Wall: 136.079, 0.00308728/step, 0.391535 hours remaining, 235.535156 MB of memory in use. ENERGY: 43440 3945.4336 20502.6967 15027.1744 246.9284 -202096.5381 2727.2469 114.6700 0.0000 52189.8591 -107342.5290 299.9358 -159532.3881 -106965.3854 300.1636 1.4228 24.8772 767099.7647 -22.7788 -23.0803 PRESSURE: 43480 -140.154 -155.222 18.2906 -150.307 -380.632 94.3785 109.285 132.965 -251.881 GPRESSURE: 43480 -152.749 -215.306 32.9481 -64.447 -332.407 82.517 19.55 77.1613 -181.337 PRESSAVG: 43480 -34.5489 21.156 -59.7613 9.12412 -13.3962 42.5617 51.6649 32.7397 28.2132 GPRESSAVG: 43480 -36.0244 26.7695 -59.9673 -4.9382 -14.7259 43.1147 50.9974 35.5809 31.3277 TIMING: 43480 CPU: 136.201, 0.00305878/step Wall: 136.201, 0.00305878/step, 0.387888 hours remaining, 235.535156 MB of memory in use. ENERGY: 43480 4039.8528 20601.1220 14973.5913 264.1569 -202360.9097 2797.3659 114.2811 0.0000 52323.0683 -107247.4714 300.7014 -159570.5397 -106882.4426 300.2015 -257.5556 -222.1643 766606.5309 -6.5773 -6.4742 PRESSURE: 43520 -260.178 -118.03 165.865 -59.5477 -40.2299 -47.2711 199.023 39.91 -234.512 GPRESSURE: 43520 -158.482 -166.029 258.194 -38.1324 -143.317 -44.3856 266.062 68.2233 -146.404 PRESSAVG: 43520 73.7577 -141.609 -24.9062 -111.303 -20.4548 -84.0473 25.8862 -29.2695 18.1054 GPRESSAVG: 43520 73.983 -148.952 -28.078 -100.46 -16.1772 -84.8428 36.133 -19.8067 14.0234 TIMING: 43520 CPU: 136.325, 0.00309789/step Wall: 136.325, 0.00309789/step, 0.392813 hours remaining, 235.535156 MB of memory in use. ENERGY: 43520 4071.2573 20523.4547 14988.5563 252.6493 -202535.6452 3062.0020 111.5118 0.0000 52213.0487 -107313.1651 300.0691 -159526.2138 -106952.3557 301.0008 -178.3068 -149.4009 767708.0940 23.8028 23.9431 PRESSURE: 43560 97.9479 -43.7886 -144.016 29.9311 476.89 -169.229 -124.415 -75.4849 -19.6106 GPRESSURE: 43560 265.616 -49.8532 -67.7339 135.379 367.61 -175.564 -62.3452 -204.392 13.3765 PRESSAVG: 43560 23.6815 -12.3446 -38.4211 54.2516 149.114 -183.532 -10.5203 -73.4377 68.1349 GPRESSAVG: 43560 27.9878 -21.0708 -37.315 59.4453 146.399 -177.86 -11.1368 -84.6256 65.4227 TIMING: 43560 CPU: 136.449, 0.00311048/step Wall: 136.449, 0.00311048/step, 0.394374 hours remaining, 235.535156 MB of memory in use. ENERGY: 43560 3993.8600 20529.6276 14966.8804 249.7922 -202875.5874 3153.1699 111.2666 0.0000 52537.6340 -107333.3566 301.9345 -159870.9906 -106958.3004 300.4392 185.0758 215.5342 766425.4736 80.3101 79.9366 PRESSURE: 43600 333.545 11.1316 -82.8838 34.9622 -109.211 -246.719 -70.0519 -230.591 -563.446 GPRESSURE: 43600 307.305 -33.6386 -112.361 -7.67419 24.0427 -198.522 0.711123 -222.066 -590.845 PRESSAVG: 43600 3.42633 -127.054 10.8134 -77.2519 -15.6527 -148.154 29.027 -102.926 -48.2444 GPRESSAVG: 43600 -4.35476 -114.033 13.5106 -83.8248 -9.72077 -153.532 25.3856 -101.577 -44.6931 TIMING: 43600 CPU: 136.573, 0.00309545/step Wall: 136.573, 0.00309545/step, 0.392435 hours remaining, 235.535156 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: 43600 3993.7695 20585.2444 15029.7329 258.0900 -202602.5218 2792.8851 101.4936 0.0000 52457.9115 -107383.3948 301.4763 -159841.3063 -107016.3733 300.5936 -113.0371 -86.4990 767143.9295 -20.1569 -19.5895 PRESSURE: 43640 38.3502 48.6433 -11.833 74.7862 8.96757 -90.2234 17.2903 -83.3191 28.035 GPRESSURE: 43640 9.90413 -20.4845 -44.7374 9.1195 8.763 -14.1829 -107.739 -229.186 129.316 PRESSAVG: 43640 -15.1217 -75.2321 -25.5401 -52.9464 139.062 -69.7308 -4.64988 -74.8702 38.4736 GPRESSAVG: 43640 -9.55619 -78.8248 -19.7848 -50.1929 135.615 -70.8833 -8.81705 -69.3706 34.913 TIMING: 43640 CPU: 136.696, 0.00307393/step Wall: 136.696, 0.00307392/step, 0.389671 hours remaining, 235.535156 MB of memory in use. ENERGY: 43640 4005.2326 20603.3129 14978.8857 249.9362 -202961.7906 3163.0734 103.0245 0.0000 52412.3935 -107445.9318 301.2147 -159858.3253 -107083.9185 300.4491 25.1176 49.3276 766896.3858 54.1380 53.6572 PRESSURE: 43680 1.02764 -94.8185 -146.694 -111.574 -237.48 -55.4 -113.466 -48.917 -231.458 GPRESSURE: 43680 33.181 -112.275 -112.815 19.8199 -219.21 -7.77773 -88.6803 12.0996 -187.761 PRESSAVG: 43680 -49.7897 39.1262 -37.5758 47.2026 -23.2204 -71.9539 -3.56449 -50.3623 8.50365 GPRESSAVG: 43680 -48.8501 43.7711 -41.4716 41.1648 -22.4361 -74.3114 -2.34933 -51.0177 7.70563 TIMING: 43680 CPU: 136.82, 0.00308358/step Wall: 136.82, 0.00308358/step, 0.390861 hours remaining, 235.535156 MB of memory in use. ENERGY: 43680 3968.6193 20434.2567 14964.9792 264.6578 -202520.3316 3091.2720 117.3066 0.0000 52239.8126 -107439.4274 300.2229 -159679.2400 -107071.2284 300.5994 -155.9702 -124.5966 766289.3109 -21.5021 -21.1935 PRESSURE: 43720 77.8606 -68.7578 17.9283 -124.407 63.1048 137.379 -10.7628 104.148 -144.46 GPRESSURE: 43720 122.076 -124.766 -26.5915 -62.4939 49.8284 81.6488 2.06152 -7.24748 -108.12 PRESSAVG: 43720 61.4062 -1.12573 -30.4261 -29.8851 -20.785 -84.0987 -14.9797 -112.181 37.2584 GPRESSAVG: 43720 62.5232 -1.22055 -37.3271 -29.593 -21.4059 -80.4997 -20.5823 -116.728 36.6206 TIMING: 43720 CPU: 136.944, 0.00309832/step Wall: 136.944, 0.00309833/step, 0.392695 hours remaining, 235.535156 MB of memory in use. ENERGY: 43720 3990.2934 20695.9646 14977.5806 247.4532 -202899.3798 3311.6385 117.9782 0.0000 52212.8625 -107345.6088 300.0680 -159558.4713 -106988.4921 300.3169 -1.1649 21.2614 766807.1555 25.9599 25.9127 PRESSURE: 43760 173.879 189.117 64.1243 45.1497 22.7225 -149.218 67.6939 -165.159 -100.636 GPRESSURE: 43760 153.781 165.524 192.267 45.597 140.103 -156.067 89.5254 -255.75 -106.365 PRESSAVG: 43760 120.013 137.456 48.9742 24.5319 9.11308 -73.369 39.7124 -81.5515 -17.0736 GPRESSAVG: 43760 116.338 132.575 56.2883 27.5573 5.64159 -74.8175 46.138 -73.4632 -10.649 TIMING: 43760 CPU: 137.068, 0.00311184/step Wall: 137.068, 0.00311184/step, 0.394374 hours remaining, 235.535156 MB of memory in use. ENERGY: 43760 3996.7643 20645.1767 14967.3872 269.5162 -202697.7173 3028.8161 121.1733 0.0000 52301.7058 -107367.1778 300.5786 -159668.8836 -107008.4349 300.7543 31.9887 62.5063 767413.4270 37.3507 37.1102 PRESSURE: 43800 45.9269 20.7728 135.884 -37.4381 70.8862 -5.85771 126.805 -90.763 185.62 GPRESSURE: 43800 96.6793 -99.7158 53.374 -39.933 86.7957 -28.7045 51.382 -110.333 196.733 PRESSAVG: 43800 101.223 88.2012 107.727 -22.6219 -85.045 21.4744 95.6758 -40.4394 39.68 GPRESSAVG: 43800 99.7912 89.6232 104.004 -27.3202 -76.3995 25.4759 96.5855 -42.1069 33.0696 TIMING: 43800 CPU: 137.19, 0.0030598/step Wall: 137.19, 0.0030598/step, 0.387744 hours remaining, 235.535156 MB of memory in use. ENERGY: 43800 3980.9278 20570.2923 14981.3179 254.9746 -202480.3382 3066.7161 114.7097 0.0000 52040.9194 -107470.4804 299.0799 -159511.3998 -107105.0186 300.5703 100.8111 126.7360 766940.5171 18.6194 18.8204 PRESSURE: 43840 -11.519 -270.62 45.4269 -297.042 -97.2892 45.4307 73.142 30.9141 -182.69 GPRESSURE: 43840 -17.82 -195.91 50.0826 -144.755 -18.9591 126.351 128.613 98.6647 -167.826 PRESSAVG: 43840 1.99825 25.1362 58.7521 -14.5538 23.4261 -12.3097 73.3209 -60.6143 -36.7064 GPRESSAVG: 43840 4.88223 29.3745 48.0343 -15.5176 17.6973 -17.5432 81.762 -70.4313 -36.2061 TIMING: 43840 CPU: 137.314, 0.00308123/step Wall: 137.314, 0.00308123/step, 0.390426 hours remaining, 235.535156 MB of memory in use. ENERGY: 43840 4006.0617 20770.1446 14923.7729 267.5747 -202240.4341 2550.4484 120.9724 0.0000 52070.3401 -107531.1193 299.2490 -159601.4594 -107173.2710 300.0532 -97.1662 -68.2017 768432.6801 -3.7607 -4.5422 PRESSURE: 43880 -91.5212 24.9416 152.289 17.5892 -180.762 41.9797 171.493 59.3486 -307.672 GPRESSURE: 43880 -30.1693 -117.658 320.135 16.2248 -173.022 -1.44739 14.6387 12.4625 -294.326 PRESSAVG: 43880 -62.8564 -27.2824 38.0616 -42.5353 -39.2151 8.74588 70.3332 4.33768 -27.9818 GPRESSAVG: 43880 -61.5294 -27.5041 50.914 -37.2676 -37.5178 6.1028 54.0796 22.5096 -29.5867 TIMING: 43880 CPU: 137.437, 0.00307092/step Wall: 137.437, 0.00307092/step, 0.389086 hours remaining, 235.535156 MB of memory in use. ENERGY: 43880 4010.1176 20609.2952 14931.0082 232.2736 -202555.2254 3040.3716 108.8024 0.0000 52069.5246 -107553.8321 299.2443 -159623.3567 -107195.7242 299.4460 -193.3185 -165.8392 766896.0827 -43.3511 -42.8779 PRESSURE: 43920 -204.238 22.9144 81.5864 5.65172 426.982 -169.227 123.211 -139.031 85.1436 GPRESSURE: 43920 -231.4 140.349 79.1341 -41.3159 484.63 -103.669 130.689 -101.658 119.143 PRESSAVG: 43920 -51.4126 -58.8548 110.599 -66.4215 18.2046 -128.374 136.275 -103.265 66.9879 GPRESSAVG: 43920 -52.5376 -67.808 109.333 -69.4228 15.3656 -129.423 141.058 -118.816 69.7171 TIMING: 43920 CPU: 137.56, 0.00308395/step Wall: 137.56, 0.00308395/step, 0.390702 hours remaining, 235.535156 MB of memory in use. ENERGY: 43920 3972.6346 20437.7505 14920.1537 254.9856 -202505.0592 3110.5471 114.3017 0.0000 52174.8944 -107519.7917 299.8498 -159694.6860 -107158.4148 299.0156 102.6290 124.1247 766722.5982 11.2600 10.8484 PRESSURE: 43960 175.585 48.2557 -34.2292 90.3038 -81.6772 78.4167 39.9045 85.0234 372.4 GPRESSURE: 43960 163.568 70.6375 -198.333 50.2685 57.9362 46.9746 4.27209 111.171 338.324 PRESSAVG: 43960 -38.6415 -3.87445 -50.9492 1.24744 52.018 39.413 13.5827 53.177 63.5683 GPRESSAVG: 43960 -43.0526 1.96645 -49.3649 11.1181 57.7431 43.9411 7.86055 52.9343 63.8979 TIMING: 43960 CPU: 137.684, 0.00309526/step Wall: 137.684, 0.00309526/step, 0.392101 hours remaining, 235.535156 MB of memory in use. ENERGY: 43960 3958.0259 20418.4421 14927.0500 236.8969 -202960.0450 3514.1301 119.1158 0.0000 52414.2543 -107372.1298 301.2254 -159786.3841 -107014.8419 300.5370 155.4359 186.6093 766080.3918 25.6483 26.1961 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: 44000 -107.004 -223.616 168.592 -192.723 -100.804 63.4957 213.856 81.6257 190.272 GPRESSURE: 44000 -94.7802 -129.32 146.965 -93.6156 -76.6546 42.215 125.239 133.075 249.148 PRESSAVG: 44000 -38.3486 -20.6953 -91.0685 21.2843 -30.8812 -105.529 -30.2876 -92.9806 -9.70353 GPRESSAVG: 44000 -37.9224 -22.3027 -99.0683 6.65875 -36.5275 -99.0325 -18.2827 -88.9348 -5.0799 TIMING: 44000 CPU: 137.845, 0.00402706/step Wall: 137.845, 0.00402706/step, 0.510095 hours remaining, 235.535156 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: 44000 3988.7804 20589.8659 15007.2725 230.0410 -202009.1566 2726.7259 123.8493 0.0000 51853.9720 -107488.6496 298.0055 -159342.6216 -107132.1273 299.9311 -5.8455 25.9044 768051.1273 -26.3111 -26.5099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 PRESSURE: 44040 15.5054 245.079 -334.768 246.458 -175.118 -192.57 -335.391 -91.3708 -178.612 GPRESSURE: 44040 -25.4426 102.357 -297.013 156.484 -118.249 -152.85 -175.694 -32.681 -118.361 PRESSAVG: 44040 39.7539 -41.4078 -91.4482 -18.4569 41.7903 -22.1569 -69.6307 40.5173 -11.5002 GPRESSAVG: 44040 41.6812 -33.9472 -88.7318 -13.7428 47.527 -19.9818 -73.2245 35.3365 -18.352 TIMING: 44040 CPU: 137.972, 0.00317364/step Wall: 137.972, 0.00317364/step, 0.401959 hours remaining, 235.535156 MB of memory in use. ENERGY: 44040 4017.7262 20563.0496 14929.8835 220.6804 -203078.3145 3203.5122 117.5751 0.0000 52480.6481 -107545.2392 301.6070 -160025.8873 -107182.2902 299.7187 -112.7417 -87.3508 766268.0422 23.3480 23.6187 PRESSURE: 44080 -429.27 -64.9524 227.528 -95.6967 -331.58 155.854 214.27 195.82 -318.466 GPRESSURE: 44080 -397.252 -9.35969 119.446 -158.478 -342.718 160.972 255.294 31.2261 -249.804 PRESSAVG: 44080 -10.5696 -83.5832 24.1647 -102.205 -22.2141 -68.0872 3.26835 6.86238 -0.475635 GPRESSAVG: 44080 -14.7324 -92.6896 17.8425 -104.878 -22.9091 -68.8286 5.8528 10.604 4.33039 TIMING: 44080 CPU: 138.094, 0.00306656/step Wall: 138.094, 0.00306656/step, 0.388362 hours remaining, 235.535156 MB of memory in use. ENERGY: 44080 4012.4647 20608.4800 14955.8421 219.6981 -202430.2209 2878.3515 120.3441 0.0000 51996.9299 -107638.1104 298.8271 -159635.0403 -107286.7825 300.3306 -359.7720 -329.9244 767963.1924 -11.0864 -11.1037 PRESSURE: 44120 -189.524 -140.654 -92.677 -188.715 -411.796 68.0826 -109.896 94.4423 -190.136 GPRESSURE: 44120 -138.078 -228.539 -34.1193 -154.724 -333.432 14.7973 -101.658 31.0694 -231.732 PRESSAVG: 44120 95.9958 36.0656 -64.4854 -6.07963 91.7249 4.86788 -68.0371 38.032 -14.7409 GPRESSAVG: 44120 111.924 38.2894 -57.1933 9.12346 86.089 0.925201 -61.1921 39.8723 -23.406 TIMING: 44120 CPU: 138.217, 0.00306727/step Wall: 138.217, 0.00306727/step, 0.388419 hours remaining, 235.535156 MB of memory in use. ENERGY: 44120 4016.1837 20356.5467 14933.8522 241.6980 -202421.5824 2780.2689 122.1796 0.0000 52272.4658 -107698.3875 300.4106 -159970.8533 -107330.2738 299.6911 -263.8188 -234.4140 767304.6847 57.6599 58.2022 PRESSURE: 44160 -310.565 100.571 259.668 32.6601 165.785 49.9729 238.894 51.3879 -15.6567 GPRESSURE: 44160 -248.901 45.1729 264.135 115.36 61.4812 -37.5162 348.165 89.2073 105.103 PRESSAVG: 44160 -43.6545 40.0999 10.6859 -13.4297 -1.23053 -127.365 -11.1128 -109.526 28.9324 GPRESSAVG: 44160 -50.2625 34.4252 6.62059 -25.6104 0.962586 -129.14 -17.795 -113.389 33.1015 TIMING: 44160 CPU: 138.34, 0.00306868/step Wall: 138.34, 0.00306868/step, 0.388563 hours remaining, 235.535156 MB of memory in use. ENERGY: 44160 4023.5280 20324.1055 14979.5967 235.0496 -202470.7366 2977.7700 105.9597 0.0000 52066.3916 -107758.3355 299.2263 -159824.7271 -107403.0507 299.4801 -53.4791 -27.4388 767659.1931 -5.3175 -5.3995 PRESSURE: 44200 8.96049 100.799 -178.85 68.3374 -203.519 -169.028 -205.107 -174.319 -59.5417 GPRESSURE: 44200 29.1984 99.3005 -185.467 13.6923 -140.072 -203.24 -118.118 -128.863 -67.5781 PRESSAVG: 44200 -24.4458 59.0293 171.504 4.26836 -68.4668 -72.1253 152.745 -74.84 -57.0278 GPRESSAVG: 44200 -25.4873 64.0262 179.05 5.68889 -64.233 -77.4438 151.703 -72.0943 -59.8831 TIMING: 44200 CPU: 138.462, 0.00306146/step Wall: 138.462, 0.00306145/step, 0.387614 hours remaining, 235.535156 MB of memory in use. ENERGY: 44200 4047.8625 20404.8996 15032.3437 251.1411 -202295.9577 2675.7292 113.8312 0.0000 51992.6925 -107777.4579 298.8027 -159770.1504 -107420.3177 299.2633 -84.7002 -59.4839 767786.3670 -49.9801 -49.8678 PRESSURE: 44240 -4.21203 -19.8412 -7.4191 -37.1552 -186.504 238.727 -14.974 251.005 -127.818 GPRESSURE: 44240 34.7068 -116.274 59.4122 -50.7594 -233.115 262.795 -22.4832 295.218 -44.3684 PRESSAVG: 44240 19.2858 -39.0927 35.5871 -67.8961 -60.1531 -28.7821 27.0083 -26.5969 -13.0965 GPRESSAVG: 44240 16.0693 -41.933 36.6527 -68.0278 -61.8562 -19.0009 20.1573 -16.1613 -6.56097 TIMING: 44240 CPU: 138.586, 0.00308163/step Wall: 138.586, 0.00308163/step, 0.390134 hours remaining, 235.535156 MB of memory in use. ENERGY: 44240 3875.3705 20543.5872 14913.3802 256.6587 -202457.6940 2840.8424 107.4264 0.0000 52101.3660 -107819.0625 299.4273 -159920.4285 -107451.1290 299.1964 -106.1779 -80.9254 766889.6326 -17.9879 -17.4493 PRESSURE: 44280 -31.8924 -120.418 -104.654 -99.3906 -54.44 -0.422658 -130.275 -60.7872 -588.165 GPRESSURE: 44280 -3.26414 -61.916 -183.41 15.3944 -24.2121 82.9889 -145.048 -114.55 -566.068 PRESSAVG: 44280 97.8396 66.6837 19.1802 75.2537 -2.25271 -8.2056 -2.38097 -37.4678 19.7716 GPRESSAVG: 44280 96.7734 67.2218 12.8226 84.9101 -3.02315 -17.3639 2.35874 -44.0913 22.1541 TIMING: 44280 CPU: 138.71, 0.00312053/step Wall: 138.71, 0.00312053/step, 0.395024 hours remaining, 235.535156 MB of memory in use. ENERGY: 44280 4023.9816 20537.8635 14985.4497 254.1012 -203154.1562 3204.6931 109.0715 0.0000 52167.4530 -107871.5428 299.8071 -160038.9957 -107510.8755 300.1295 -224.8323 -197.8482 765344.5087 38.4528 38.6348 LDB: ============= START OF LOAD BALANCING ============== 151.906 LDB: ============== END OF LOAD BALANCING =============== 151.906 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 151.907 PRESSURE: 44320 -97.2488 72.015 -268.83 58.4817 -102.941 -17.4282 -291.164 -103.132 -517.862 GPRESSURE: 44320 -143.76 19.5165 -230.014 2.62337 -30.1478 -112.889 -310.352 -163.571 -463.241 PRESSAVG: 44320 -60.0003 -34.0087 -157.12 -28.2838 65.3687 -4.08752 -183.495 -82.0809 17.4993 GPRESSAVG: 44320 -58.8889 -29.3825 -157.4 -45.76 69.9718 -7.10756 -180.207 -82.8382 11.7165 TIMING: 44320 CPU: 138.836, 0.003129/step Wall: 138.836, 0.003129/step, 0.396062 hours remaining, 233.921875 MB of memory in use. ENERGY: 44320 3995.0036 20377.8687 14930.5596 242.2244 -202592.0705 2737.4474 116.9653 0.0000 52226.2540 -107965.7475 300.1450 -160192.0015 -107604.5684 299.9107 -239.3505 -212.3831 766517.7122 7.6226 7.5998 PRESSURE: 44360 -82.2302 80.8543 259.574 40.2357 -141.941 133.422 231.462 90.467 262.884 GPRESSURE: 44360 -5.75445 88.6447 286.708 152.157 -51.3545 141.109 216.776 35.334 174.85 PRESSAVG: 44360 -42.4874 59.942 87.6853 25.4071 0.089495 0.692316 59.8961 -76.0584 -48.6989 GPRESSAVG: 44360 -36.9833 64.0302 88.2938 31.6669 -4.73544 13.6578 51.8948 -78.5806 -50.1134 TIMING: 44360 CPU: 138.959, 0.00307802/step Wall: 138.959, 0.00307802/step, 0.389575 hours remaining, 233.921875 MB of memory in use. ENERGY: 44360 4052.6349 20523.1804 14967.6128 250.5166 -202833.9560 3035.1083 120.9429 0.0000 52002.0925 -107881.8675 298.8567 -159883.9600 -107522.6082 299.6034 12.9042 39.2472 766538.1893 -30.3656 -30.6107 LDB: ============= START OF LOAD BALANCING ============== 152.215 LDB: Largest compute 6987 load 0.030793 is 15.8% of average load 0.194593 LDB: Average compute 0.004360 is 2.2% of average load 0.194593 LDB: TIME 152.218 LOAD: AVG 0.194593 MAX 0.213357 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.922 MB LDB: TIME 152.219 LOAD: AVG 0.194593 MAX 0.213357 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.926 MB LDB: TIME 152.219 LOAD: AVG 0.194593 MAX 0.213357 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.926 MB LDB: ============== END OF LOAD BALANCING =============== 152.221 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 152.226 PRESSURE: 44400 -218.818 -176.897 -71.0062 -216.129 -384.863 127.72 -82.1611 100.715 42.9602 GPRESSURE: 44400 -236.061 -274.971 -80.3336 -268.131 -309.941 150.81 -51.0898 67.3427 66.9981 PRESSAVG: 44400 82.2549 41.1465 43.2355 8.22484 -61.8983 0.990535 24.3078 -21.6262 0.0521521 GPRESSAVG: 44400 74.343 31.5026 46.3033 5.50741 -62.3311 -1.82032 31.2559 -26.2209 10.3869 TIMING: 44400 CPU: 139.093, 0.00334765/step Wall: 139.093, 0.00334765/step, 0.423664 hours remaining, 235.468750 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: 44400 4076.5404 20510.4062 15025.9865 245.6036 -202774.4213 2867.7444 115.7451 0.0000 52066.0459 -107866.3493 299.2243 -159932.3952 -107491.6435 299.7087 -186.9070 -159.6680 767036.0654 6.8029 7.4663 PRESSURE: 44440 137.484 47.9236 -7.2881 24.8655 8.99443 -53.736 -34.5765 5.69538 -176.008 GPRESSURE: 44440 133.847 33.6309 -26.1765 151.939 44.9422 -110.593 71.8494 108.431 -121.979 PRESSAVG: 44440 -41.1281 -7.018 -62.2765 -43.3335 -48.6927 27.9782 -86.5166 43.422 -32.9041 GPRESSAVG: 44440 -34.327 -3.71508 -68.1871 -37.7445 -50.22 23.2689 -79.8999 55.8263 -37.4312 TIMING: 44440 CPU: 139.216, 0.00308452/step Wall: 139.216, 0.00308452/step, 0.390329 hours remaining, 235.468750 MB of memory in use. ENERGY: 44440 3973.2578 20359.0456 14966.0245 252.1537 -202801.0334 2974.8781 112.6107 0.0000 52198.2381 -107964.8250 299.9840 -160163.0631 -107589.7372 299.8186 -9.8430 18.9369 766126.6759 -40.9083 -40.6594 PRESSURE: 44480 -167.6 -140.335 13.5704 -130.632 -2.08613 -173.493 -59.9978 -51.3438 287.317 GPRESSURE: 44480 -173.032 -111.258 -57.3016 -162.846 113.432 -220.94 -168.121 -58.0638 259.879 PRESSAVG: 44480 66.7637 7.13314 -7.25364 -1.59213 -34.6491 -39.9799 -43.4707 46.0856 77.9849 GPRESSAVG: 44480 65.5127 -0.440434 -3.62824 1.51815 -27.8554 -42.9496 -57.9463 40.7351 71.3623 TIMING: 44480 CPU: 139.34, 0.00309306/step Wall: 139.34, 0.00309305/step, 0.391375 hours remaining, 235.468750 MB of memory in use. ENERGY: 44480 3950.8800 20552.5431 14956.3838 244.9452 -202966.1711 3016.6994 114.6428 0.0000 52039.4525 -108090.6243 299.0714 -160130.0768 -107724.5829 299.2554 39.2101 66.7596 765880.4854 36.6998 36.3399 PRESSURE: 44520 106.157 -16.7073 26.4812 38.8492 -207.252 -56.5499 -61.7153 47.3067 27.8597 GPRESSURE: 44520 215.233 -64.4179 -5.16662 82.7304 -165.516 -33.3036 -155.75 188.134 -32.9134 PRESSAVG: 44520 39.9168 -76.0215 82.8402 -35.5133 79.1468 -87.8436 -8.9733 30.3862 -34.6795 GPRESSAVG: 44520 42.1652 -59.2658 81.871 -50.7513 71.6454 -83.4266 -6.22115 33.7555 -28.6946 TIMING: 44520 CPU: 139.463, 0.00307548/step Wall: 139.463, 0.00307548/step, 0.389116 hours remaining, 235.468750 MB of memory in use. ENERGY: 44520 4057.9412 20406.3187 14948.7458 261.3711 -203154.7520 3221.1977 121.0129 0.0000 51974.0403 -108164.1243 298.6955 -160138.1646 -107805.4433 298.9580 -24.4119 5.6012 766415.2096 28.1280 28.3720 PRESSURE: 44560 -397.849 -56.8288 223.6 -32.1563 -179.782 128.535 171.978 168.693 -166.854 GPRESSURE: 44560 -389.567 -104.48 132.049 -50.4207 -135.8 22.7431 144.507 306.479 -158.505 PRESSAVG: 44560 8.63425 -32.1231 63.12 9.25615 124.374 -33.8201 -23.2531 41.961 45.6119 GPRESSAVG: 44560 6.04917 -42.8067 64.6036 19.8295 125.833 -39.2794 -18.6714 39.3921 46.617 TIMING: 44560 CPU: 139.585, 0.00306193/step Wall: 139.585, 0.00306193/step, 0.387368 hours remaining, 235.468750 MB of memory in use. ENERGY: 44560 4038.3812 20618.1547 14926.4589 229.6489 -202753.0721 2882.6866 122.2570 0.0000 51818.3503 -108117.1344 297.8008 -159935.4847 -107765.3231 298.5781 -248.1619 -227.9575 767137.3588 59.5399 59.4996 PRESSURE: 44600 64.4805 -21.4601 -22.7111 -33.8928 6.18035 -46.7495 -20.3616 -82.5081 159.309 GPRESSURE: 44600 83.7089 -24.8508 -132.48 -12.6246 74.8744 -56.2629 83.5744 -87.0589 158.831 PRESSAVG: 44600 -111.201 -5.01612 14.2117 -3.90815 89.905 91.8205 -3.26672 96.8733 -20.962 GPRESSAVG: 44600 -112.579 1.31859 12.4063 -1.20046 93.1252 96.6904 2.8707 103.919 -22.2933 TIMING: 44600 CPU: 139.708, 0.00306853/step Wall: 139.708, 0.00306853/step, 0.388169 hours remaining, 235.468750 MB of memory in use. ENERGY: 44600 3972.1592 20402.3354 14846.3303 231.2736 -203030.1490 3296.8012 113.4939 0.0000 52007.8523 -108159.9031 298.8898 -160167.7555 -107796.6110 298.2883 76.6567 105.8047 766782.1363 -14.0861 -13.9157 PRESSURE: 44640 215.011 75.2306 92.4725 68.6994 194.519 108.062 132.028 44.6463 263.869 GPRESSURE: 44640 205.923 141.72 -0.332198 87.099 268.907 43.2162 105.163 13.544 279.126 PRESSAVG: 44640 -31.5968 -38.8621 96.7743 -46.7932 45.4275 69.6423 121.902 12.7871 -4.0696 GPRESSAVG: 44640 -31.7389 -48.0487 101.033 -55.559 46.9514 66.6582 109.54 17.9129 -6.20747 TIMING: 44640 CPU: 139.831, 0.00306796/step Wall: 139.831, 0.00306795/step, 0.388062 hours remaining, 235.468750 MB of memory in use. ENERGY: 44640 3919.5268 20423.0397 14966.7819 239.0556 -203139.5121 3286.2854 108.9083 0.0000 51961.9601 -108233.9542 298.6261 -160195.9143 -107879.4245 298.3853 224.4664 251.3185 766943.6160 3.2537 3.0017 PRESSURE: 44680 -161.187 138.076 -251.421 140.693 -252.666 265.878 -189.767 193.699 -196.025 GPRESSURE: 44680 -147.721 162.095 -167.959 192.488 -188.982 274.693 -153.674 90.0028 -180.289 PRESSAVG: 44680 -107.223 54.3603 -65.0423 55.0619 160.201 130.607 -13.6631 52.0493 20.0384 GPRESSAVG: 44680 -108.037 66.2341 -67.9988 67.0099 155.237 139.129 -8.30198 29.0133 24.6752 TIMING: 44680 CPU: 139.953, 0.00306323/step Wall: 139.953, 0.00306323/step, 0.387431 hours remaining, 235.468750 MB of memory in use. ENERGY: 44680 3990.2250 20257.2556 14925.9037 247.1528 -202988.4688 3142.1369 113.9617 0.0000 52049.4920 -108262.3412 299.1291 -160311.8332 -107900.4132 297.9554 -203.2928 -172.3310 768357.1761 24.3387 23.9583 PRESSURE: 44720 69.8024 -174.101 -102.692 -163.031 -241.471 182.854 -21.4107 136.53 183.35 GPRESSURE: 44720 159.383 -159.253 -147.306 -102.537 -232.077 283.832 -45.1547 81.9087 163.027 PRESSAVG: 44720 3.25975 -1.55491 -130.055 2.54858 2.11878 151.985 -49.2145 97.1123 28.4313 GPRESSAVG: 44720 11.2125 -5.6984 -132.26 -9.66915 5.76974 155.398 -54.9705 102.517 18.4892 TIMING: 44720 CPU: 140.076, 0.00306959/step Wall: 140.076, 0.00306959/step, 0.388201 hours remaining, 235.468750 MB of memory in use. ENERGY: 44720 3946.5610 20392.5888 14978.2400 238.3808 -202935.3626 3167.5899 119.6492 0.0000 51804.3293 -108288.0237 297.7202 -160092.3530 -107916.1674 297.9211 3.8938 30.1107 766575.9921 11.2699 11.8238 PRESSURE: 44760 328.084 -302.468 88.1686 -290.659 -29.9091 103.682 122.2 97.7067 82.1736 GPRESSURE: 44760 357.489 -277.589 37.6478 -331.628 19.8149 140.49 128.62 168.313 91.6574 PRESSAVG: 44760 58.5023 -99.6018 -52.7915 -89.2492 -25.2921 158.822 7.5058 135.069 -43.2955 GPRESSAVG: 44760 49.1426 -101.104 -49.725 -88.8865 -24.1383 148.795 13.0879 141.264 -36.1547 TIMING: 44760 CPU: 140.199, 0.0030775/step Wall: 140.199, 0.0030775/step, 0.389167 hours remaining, 235.468750 MB of memory in use. ENERGY: 44760 3963.7532 20422.4372 14919.5910 251.6280 -202993.5064 3153.5478 118.3268 0.0000 51988.5317 -108175.6907 298.7788 -160164.2225 -107815.7267 298.1892 126.7829 156.3204 765941.0672 -3.3618 -3.7168 PRESSURE: 44800 -77.0846 -153.525 -67.3974 -170.99 -19.7687 260.361 -83.8833 288.898 -107.058 GPRESSURE: 44800 -14.279 -55.6314 -82.2544 -215.684 -28.2221 293.507 -64.8064 365.723 -74.8908 PRESSAVG: 44800 -5.54846 -94.4125 -38.6429 -94.2716 2.43809 62.2331 -46.1169 72.3919 -27.83 GPRESSAVG: 44800 -0.579234 -92.8649 -35.8592 -99.6845 1.68065 60.4412 -49.3606 68.335 -29.7876 TIMING: 44800 CPU: 140.323, 0.00309217/step Wall: 140.323, 0.00309217/step, 0.390988 hours remaining, 235.468750 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: 44800 4019.7223 20399.7503 14981.6826 248.0759 -202610.5152 2794.5834 103.5556 0.0000 51851.1067 -108212.0383 297.9890 -160063.1450 -107855.4460 298.9303 -67.9705 -39.1307 766949.8273 -10.3134 -9.5621 PRESSURE: 44840 -107.495 31.3042 18.2358 4.89731 -77.2813 6.31531 7.94614 70.5018 -233.185 GPRESSURE: 44840 -148.163 -65.4564 -11.3039 46.7864 -35.4391 -41.2867 9.41278 -11.3918 -149.042 PRESSAVG: 44840 -2.71604 23.6363 -29.6057 -4.16553 -11.9601 34.8857 -39.3503 87.3098 -27.3595 GPRESSAVG: 44840 -5.98634 22.6454 -30.3033 3.68105 -11.3846 38.1008 -46.7579 91.0988 -25.8513 TIMING: 44840 CPU: 140.446, 0.00307595/step Wall: 140.446, 0.00307595/step, 0.388903 hours remaining, 235.468750 MB of memory in use. ENERGY: 44840 3955.5677 20487.8609 14946.3539 240.3134 -202868.3451 3045.7573 101.3768 0.0000 51747.0659 -108344.0494 297.3911 -160091.1153 -107980.8874 297.8656 -139.3206 -110.8812 767795.8712 -14.0119 -14.4074 PRESSURE: 44880 -172.698 -11.8807 -155.567 -11.3737 38.6684 -27.6687 -133.774 10.1504 143.283 GPRESSURE: 44880 -73.2349 -1.84575 -141.31 -13.2928 104.73 -70.4143 -126.394 -6.62627 60.4378 PRESSAVG: 44880 -72.8078 -64.7541 -35.9676 -83.1354 62.5657 -53.9281 -35.7197 -1.74195 33.8991 GPRESSAVG: 44880 -71.5747 -72.9351 -43.3977 -77.5034 63.7744 -54.3119 -19.8026 -0.410294 33.2271 TIMING: 44880 CPU: 140.569, 0.00308523/step Wall: 140.569, 0.00308522/step, 0.390041 hours remaining, 235.468750 MB of memory in use. ENERGY: 44880 3915.6384 20309.6857 14960.8402 242.0667 -202760.0777 3161.5240 107.2278 0.0000 51706.4214 -108356.6735 297.1575 -160063.0949 -107985.7984 297.6950 3.0846 30.6441 766713.1571 7.8857 8.4756 PRESSURE: 44920 178.115 -123.12 -355.573 -31.9902 152.33 52.7085 -306.522 116.412 113.176 GPRESSURE: 44920 199.403 -171.009 -488.484 -42.9207 148.635 55.0145 -266.146 223.258 173.564 PRESSAVG: 44920 -90.6468 -46.8158 -107.411 0.277472 95.9716 -37.1975 -74.9473 23.9833 -81.2019 GPRESSAVG: 44920 -88.9036 -39.4751 -105.131 -5.75479 92.491 -39.675 -81.2242 23.503 -79.4273 TIMING: 44920 CPU: 140.693, 0.00308803/step Wall: 140.693, 0.00308803/step, 0.390361 hours remaining, 235.468750 MB of memory in use. ENERGY: 44920 3884.6678 20451.5366 14949.0154 243.2349 -202757.8920 2914.6511 112.3842 0.0000 51870.8374 -108331.5646 298.1024 -160202.4020 -107965.7516 297.5271 147.8736 173.8674 767303.0725 -25.2924 -25.2800 PRESSURE: 44960 -300.643 -262.937 76.1074 -150.494 58.3285 96.4732 108.659 101.34 158.529 GPRESSURE: 44960 -209.067 -113.245 61.7217 -70.8178 113.642 58.9453 111.485 156.737 93.6201 PRESSAVG: 44960 16.1783 -121.956 -53.2157 -20.2481 -10.2549 -133.727 -0.595376 -98.9458 17.9785 GPRESSAVG: 44960 9.9826 -124.18 -47.6277 -15.5788 -6.44274 -129.942 -4.21832 -95.309 19.5904 TIMING: 44960 CPU: 140.816, 0.00307406/step Wall: 140.816, 0.00307406/step, 0.388561 hours remaining, 235.468750 MB of memory in use. ENERGY: 44960 3879.7459 20459.0080 14987.6395 239.3248 -203010.4597 2990.3733 110.7167 0.0000 52042.0899 -108301.5615 299.0866 -160343.6515 -107940.5494 298.1324 -27.9285 -0.6016 767055.6160 7.9673 7.7101 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45000 -38.6881 -327.609 -63.1998 -201.148 -282.384 -71.2744 -78.2699 -34.5302 -39.2581 GPRESSURE: 45000 56.4112 -323.112 45.1278 -240.1 -306.241 -116.453 -44.7161 60.1097 -30.173 PRESSAVG: 45000 49.1649 -190.447 125.648 -59.9571 -85.5478 -2.96072 131.164 7.52973 36.7682 GPRESSAVG: 45000 55.6793 -192.023 121.522 -60.1496 -86.5487 5.52495 138.964 -4.69102 30.2673 TIMING: 45000 CPU: 140.991, 0.00437395/step Wall: 140.991, 0.00437395/step, 0.552819 hours remaining, 235.468750 MB of memory in use. ENERGY: 45000 3940.3635 20370.5819 14940.4404 234.2600 -202955.3798 3156.6264 115.1479 0.0000 51900.7646 -108297.1950 298.2744 -160197.9596 -107930.5308 298.2445 -120.1100 -93.3342 767821.5672 0.1284 -0.2007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45040 -161.644 -11.2178 -131.433 -14.4211 -76.2188 -102.225 -183.368 -46.4607 -159.326 GPRESSURE: 45040 -44.3696 60.9794 -82.1876 -50.9946 -19.2061 -58.441 -161.429 -98.8709 -241.604 PRESSAVG: 45040 44.3152 -106.242 12.8301 -50.176 -7.63192 -46.4611 -29.3668 8.4351 29.7881 GPRESSAVG: 45040 42.9415 -99.3865 17.2852 -55.4714 -3.75052 -49.448 -39.0222 7.34947 28.4122 TIMING: 45040 CPU: 141.122, 0.00328194/step Wall: 141.122, 0.00328194/step, 0.414764 hours remaining, 235.468750 MB of memory in use. ENERGY: 45040 3905.1842 20349.8510 15015.6264 260.6005 -202870.3889 3181.8266 117.3658 0.0000 51839.0920 -108200.8423 297.9200 -160039.9343 -107839.6773 298.0384 -132.3963 -101.7266 767959.2165 22.1571 22.5344 PRESSURE: 45080 -69.7646 222.348 -63.021 169.965 166.435 168.745 -164.238 163.954 436.578 GPRESSURE: 45080 70.6543 223.157 -12.1294 89.8699 106.634 146.981 -117.459 108.073 424.707 PRESSAVG: 45080 -46.7203 42.2926 57.5455 14.7757 38.0047 -16.7094 -10.471 -0.200011 -5.39555 GPRESSAVG: 45080 -45.4995 37.2485 56.0071 14.8746 38.2848 -17.2693 -1.62819 7.81246 -8.41643 TIMING: 45080 CPU: 141.245, 0.00307645/step Wall: 141.245, 0.00307645/step, 0.38876 hours remaining, 235.468750 MB of memory in use. ENERGY: 45080 3852.7078 20327.5000 14996.5044 263.0117 -202923.7689 3148.9608 117.7827 0.0000 52053.6891 -108163.6123 299.1533 -160217.3014 -107810.5235 298.1450 177.7495 200.6650 767926.5253 -4.7037 -5.2104 PRESSURE: 45120 -335.144 241.843 -224.693 145.743 -24.7427 26.4976 -292.679 -4.22664 -119.323 GPRESSURE: 45120 -331.701 226.481 -236.537 107.349 12.0025 19.1002 -454.864 -53.3517 -75.3027 PRESSAVG: 45120 -156.554 -4.56463 -10.46 -81.2533 96.6518 -19.0431 -105.359 -35.1842 -10.3958 GPRESSAVG: 45120 -165.683 -5.35955 -1.38863 -76.4249 101.439 -22.8026 -125.69 -32.9074 -4.76882 TIMING: 45120 CPU: 141.368, 0.00306542/step Wall: 141.368, 0.00306542/step, 0.387332 hours remaining, 235.468750 MB of memory in use. ENERGY: 45120 3942.4587 20487.8676 14966.2698 244.8473 -202610.7079 2802.8786 110.6885 0.0000 51874.3716 -108181.3257 298.1227 -160055.6973 -107828.5333 298.2706 -159.7366 -131.6669 767921.1030 -23.4326 -23.0044 PRESSURE: 45160 -241.601 30.0499 -17.6468 -62.7996 159.504 149.532 12.6174 97.8736 58.3198 GPRESSURE: 45160 -88.095 109.693 31.4776 -79.5707 63.2747 170.04 -26.072 99.2619 66.0487 PRESSAVG: 45160 -64.4578 12.806 -25.0828 -83.4755 72.4265 52.6356 -34.8408 18.2754 -8.95047 GPRESSAVG: 45160 -58.4538 24.0289 -26.3165 -78.816 61.3693 54.316 -24.9885 13.1953 -3.95833 TIMING: 45160 CPU: 141.491, 0.00308324/step Wall: 141.491, 0.00308324/step, 0.389551 hours remaining, 235.468750 MB of memory in use. ENERGY: 45160 3937.8536 20544.1963 14950.2778 261.7181 -202951.4933 3136.6727 116.4126 0.0000 51835.5027 -108168.8596 297.8993 -160004.3622 -107807.7727 298.5129 -7.9255 13.7428 767502.2699 -0.3273 -0.3476 PRESSURE: 45200 -229.173 -13.0255 -115.525 -52.9363 -304.012 -112.489 -96.3295 -171.862 156.414 GPRESSURE: 45200 -238.121 119.807 -197.34 -31.7032 -237.346 -175.202 -34.4106 -154.055 196.059 PRESSAVG: 45200 76.2272 65.6262 -83.1116 -1.66402 59.0187 18.1072 -56.5337 -32.812 22.1778 GPRESSAVG: 45200 74.5511 57.8339 -92.3719 -8.14968 64.6911 15.9177 -57.3954 -30.753 19.4495 TIMING: 45200 CPU: 141.615, 0.00310745/step Wall: 141.615, 0.00310745/step, 0.392575 hours remaining, 235.468750 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: 45200 3927.9436 20631.2865 14945.4672 238.0780 -203045.8939 3057.2826 118.3163 0.0000 52030.4354 -108097.0844 299.0196 -160127.5198 -107753.7963 299.0260 -125.5904 -93.1360 768038.7703 52.4746 52.8972 PRESSURE: 45240 13.6101 -80.8416 -78.0453 -83.7047 61.94 294.929 -49.504 225.671 -43.3067 GPRESSURE: 45240 46.231 46.5686 -95.353 -22.695 119.829 231.849 -54.2083 201.866 -47.3756 PRESSAVG: 45240 -72.4851 53.2526 -38.1428 31.8484 -1.65716 45.2447 -1.37071 -18.9538 55.6028 GPRESSAVG: 45240 -77.2122 56.7753 -37.2646 37.6861 -1.63856 46.4422 2.91603 -23.598 60.7068 TIMING: 45240 CPU: 141.739, 0.00310814/step Wall: 141.739, 0.00310814/step, 0.392628 hours remaining, 235.468750 MB of memory in use. ENERGY: 45240 3989.1013 20651.3790 14946.7312 231.4086 -202849.0664 2968.1038 114.3561 0.0000 51865.6969 -108082.2894 298.0729 -159947.9864 -107732.3102 299.1793 10.7478 39.5615 768411.5724 -6.1798 -6.0480 PRESSURE: 45280 -140.913 -126.765 -64.6701 -135.088 38.8332 -149.188 -48.6385 -209.958 -61.0771 GPRESSURE: 45280 -187.73 -167.713 -59.7109 -184.168 55.6948 -148.647 0.248357 -198.925 35.1075 PRESSAVG: 45280 -59.715 47.1064 21.1506 53.3419 14.253 -6.37688 19.0123 -88.0292 32.2706 GPRESSAVG: 45280 -55.0636 39.0158 20.6669 43.5528 12.8678 -5.3124 18.291 -84.8297 28.9999 TIMING: 45280 CPU: 141.864, 0.00310193/step Wall: 141.864, 0.00310193/step, 0.391808 hours remaining, 235.468750 MB of memory in use. ENERGY: 45280 4030.2672 20412.5340 14966.9608 239.3058 -202837.6472 3017.3281 114.0024 0.0000 51966.3690 -108090.8798 298.6514 -160057.2488 -107728.0124 298.5628 -54.3856 -32.3094 767687.9793 -4.3971 -4.3986 PRESSURE: 45320 -40.5092 80.5588 83.5003 55.6363 -29.4574 21.007 95.5859 10.8654 -35.9636 GPRESSURE: 45320 81.6644 -3.08993 64.9398 139.883 -34.0096 62.4647 150.944 4.13145 -58.8373 PRESSAVG: 45320 80.8996 -42.6343 51.5613 -71.7184 -72.1247 -29.3638 77.2325 -48.9314 -19.6434 GPRESSAVG: 45320 81.3403 -43.3247 42.5085 -60.9123 -73.2613 -26.0187 83.3324 -46.7652 -19.1382 TIMING: 45320 CPU: 141.988, 0.00310647/step Wall: 141.988, 0.00310646/step, 0.392346 hours remaining, 235.468750 MB of memory in use. ENERGY: 45320 3986.5056 20551.6452 15004.8470 225.3513 -202819.3598 2964.0411 113.7575 0.0000 51779.1271 -108194.0850 297.5754 -159973.2121 -107833.4419 298.6596 -35.3101 -3.7275 768625.6759 -3.6229 -3.6864 PRESSURE: 45360 66.0968 77.6834 51.1155 48.4153 -242.003 -34.8233 116.865 -50.0843 -95.9762 GPRESSURE: 45360 47.1271 -9.63348 169.821 68.4817 -202.021 -15.6405 56.0994 11.9135 -43.47 PRESSAVG: 45360 65.5439 -47.8805 80.3475 -70.3973 0.797471 -49.2354 126.131 -67.2276 23.8051 GPRESSAVG: 45360 71.6966 -45.2363 96.8502 -70.7846 2.47161 -49.9342 116.36 -63.2881 14.9709 TIMING: 45360 CPU: 142.112, 0.00309641/step Wall: 142.112, 0.00309642/step, 0.391044 hours remaining, 235.468750 MB of memory in use. ENERGY: 45360 3988.5846 20606.7055 14900.0599 234.2978 -203158.1907 3161.5430 117.8491 0.0000 51965.7527 -108183.3980 298.6479 -160149.1508 -107829.8354 298.4621 -90.6274 -66.1214 768981.0485 30.0488 29.7130 PRESSURE: 45400 -156.19 -82.1915 17.0705 -82.4839 44.4961 138.208 110.999 148.676 -376.404 GPRESSURE: 45400 -87.7884 -1.47615 -82.2279 -127.397 9.65525 103.349 53.7197 68.2901 -323.203 PRESSAVG: 45400 -33.5907 17.1171 -70.547 3.58947 -28.1962 -36.1525 8.38415 -49.1484 -30.9604 GPRESSAVG: 45400 -43.9925 23.9604 -78.4623 -4.81331 -27.9094 -45.2107 11.5931 -48.6586 -21.2873 TIMING: 45400 CPU: 142.236, 0.00310235/step Wall: 142.236, 0.00310235/step, 0.391758 hours remaining, 235.468750 MB of memory in use. ENERGY: 45400 3962.4283 20504.4241 14917.6517 239.6086 -202565.9293 2763.1071 115.0861 0.0000 51810.2578 -108253.3656 297.7543 -160063.6234 -107896.1941 298.1189 -162.6993 -133.7788 768188.7554 -30.9158 -31.0630 PRESSURE: 45440 298.319 71.2708 -240.072 93.777 -483.165 -154.735 -171.622 -154.559 120.727 GPRESSURE: 45440 200.097 53.6644 -260.82 155.231 -341.77 -135.412 -99.4341 -88.8849 142.681 PRESSAVG: 45440 72.8409 1.26506 -56.384 10.832 -109.287 39.423 31.419 44.7896 -9.45792 GPRESSAVG: 45440 73.2559 -7.85077 -51.2627 19.1521 -104.814 43.0864 33.3682 33.1012 -14.6554 TIMING: 45440 CPU: 142.36, 0.00309565/step Wall: 142.36, 0.00309565/step, 0.390878 hours remaining, 235.468750 MB of memory in use. ENERGY: 45440 3938.7955 20492.8107 14935.5244 247.0774 -203046.0715 3005.8589 108.0445 0.0000 52076.7519 -108241.2082 299.2858 -160317.9601 -107879.4174 298.7959 -21.3728 0.3358 767610.5580 -15.3013 -15.4046 PRESSURE: 45480 16.2948 155.445 121.289 175.049 97.0103 -29.2483 137.904 19.0287 7.44688 GPRESSURE: 45480 79.2071 130.398 -6.84394 267.661 77.9639 -36.1023 208.573 -58.9847 73.0219 PRESSAVG: 45480 53.4318 54.516 -43.2628 79.8756 37.103 -24.9855 -3.2942 6.70811 -44.4323 GPRESSAVG: 45480 54.2307 53.3805 -50.4854 78.4015 32.2529 -30.1674 2.59724 13.6778 -40.5746 TIMING: 45480 CPU: 142.483, 0.00308345/step Wall: 142.483, 0.00308344/step, 0.389302 hours remaining, 235.468750 MB of memory in use. ENERGY: 45480 3949.5882 20476.2110 14965.6672 247.0402 -203080.6697 3267.7630 111.1407 0.0000 51861.1886 -108202.0709 298.0470 -160063.2595 -107850.7102 298.6493 40.2507 76.7310 768066.6362 15.3675 15.3030 PRESSURE: 45520 224.086 -194.579 -178.049 -161.352 -14.4355 -218.407 -223.803 -145.267 -436.533 GPRESSURE: 45520 273.651 -219.881 -216.824 -156.504 -7.5184 -148.862 -214.564 -71.2909 -423.01 PRESSAVG: 45520 132.357 46.8163 -47.2847 76.6809 -14.9523 26.1632 -56.0711 81.8012 25.6674 GPRESSAVG: 45520 132.78 55.9897 -49.5777 81.2334 -12.8241 39.8725 -60.1688 79.0819 23.7993 TIMING: 45520 CPU: 142.607, 0.00309512/step Wall: 142.607, 0.00309512/step, 0.390742 hours remaining, 235.468750 MB of memory in use. ENERGY: 45520 4009.8662 20535.6333 14914.7308 240.5634 -202866.9095 3243.5331 111.0279 0.0000 51620.6850 -108190.8698 296.6648 -159811.5548 -107839.8230 298.5088 -75.6275 -52.2923 768111.1539 47.6907 47.9183 PRESSURE: 45560 324.802 76.783 146.305 66.3259 144.12 15.3197 50.3253 103.458 77.2955 GPRESSURE: 45560 371.794 75.3422 160.195 107.007 141.906 13.8034 -96.4687 25.58 128.983 PRESSAVG: 45560 67.1307 -81.501 31.1865 -70.8796 -24.6608 -10.0914 -47.0492 72.6496 -52.2059 GPRESSAVG: 45560 73.3165 -73.2497 30.9159 -97.154 -29.67 -17.0289 -58.6042 78.6538 -53.1897 TIMING: 45560 CPU: 142.731, 0.00311243/step Wall: 142.731, 0.00311243/step, 0.392893 hours remaining, 235.468750 MB of memory in use. ENERGY: 45560 3934.5203 20472.6131 15044.0184 238.0777 -203200.4049 3282.1480 114.1838 0.0000 51960.5974 -108154.2460 298.6183 -160114.8435 -107782.8696 297.8906 182.0725 214.2280 766849.4098 -3.2453 -3.1811 PRESSURE: 45600 473.774 272.642 -23.4463 202.642 499.062 80.2009 -76.6189 147.39 296.295 GPRESSURE: 45600 439.73 411.294 -3.87311 132.798 541.033 159.577 -26.0783 47.3282 351.355 PRESSAVG: 45600 130.814 78.4535 98.4831 30.7071 6.22608 6.46403 16.9648 86.3226 -63.1123 GPRESSAVG: 45600 120.835 63.1976 97.9278 53.9547 13.9029 3.24542 25.752 83.5337 -60.5192 TIMING: 45600 CPU: 142.856, 0.00311721/step Wall: 142.856, 0.00311721/step, 0.393462 hours remaining, 235.468750 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: 45600 3929.3942 20554.1844 14917.3354 260.3534 -203163.8041 3419.4577 122.0348 0.0000 51891.7621 -108069.2820 298.2227 -159961.0441 -107710.8858 298.7400 423.0436 444.0391 766456.1263 24.6427 24.7395 PRESSURE: 45640 -252.448 87.1956 113.078 41.3994 23.9608 95.8791 145.795 107.015 5.48051 GPRESSURE: 45640 -78.1085 39.0154 41.8059 124.272 -16.0868 170.738 133.915 23.614 -27.6329 PRESSAVG: 45640 19.2379 87.1843 140.989 25.2892 17.8423 -41.006 135.325 -13.7391 -66.186 GPRESSAVG: 45640 27.693 89.5817 146.337 19.6891 10.2666 -37.0077 128.603 -9.39622 -69.2097 TIMING: 45640 CPU: 142.98, 0.00309788/step Wall: 142.98, 0.00309787/step, 0.390986 hours remaining, 235.468750 MB of memory in use. ENERGY: 45640 4031.0299 20462.1759 14929.0606 248.2760 -203129.5337 3214.0875 112.4788 0.0000 51975.3249 -108157.1000 298.7029 -160132.4249 -107797.7166 298.5564 -74.3356 -40.6094 766880.2704 -9.7019 -10.4167 PRESSURE: 45680 -140.341 145.127 -86.2556 155.62 -356.876 57.8759 -31.6018 60.4765 -367.943 GPRESSURE: 45680 -183.001 254.191 -97.4329 110.385 -342.329 68.5571 118.796 147.583 -256.918 PRESSAVG: 45680 -26.939 81.6299 -19.4734 66.3095 116.977 -50.4719 22.6384 -39.2822 -24.8801 GPRESSAVG: 45680 -26.2106 95.954 -17.5817 56.5503 112.723 -47.8823 26.1103 -40.4532 -21.1894 TIMING: 45680 CPU: 143.103, 0.00308238/step Wall: 143.103, 0.00308239/step, 0.388998 hours remaining, 235.468750 MB of memory in use. ENERGY: 45680 4084.5317 20649.1078 14931.9084 248.1249 -203025.9225 3047.0883 121.0123 0.0000 51800.1594 -108143.9896 297.6962 -159944.1490 -107782.1705 298.8976 -288.3866 -260.7492 766919.1796 21.7193 21.7744 PRESSURE: 45720 -623.635 214.71 68.8256 230.115 -128.037 112.185 121.294 105.116 217.814 GPRESSURE: 45720 -508.072 203.735 47.7042 246.47 -174.057 96.5006 136.054 114.197 224.086 PRESSAVG: 45720 -31.4972 50.6312 -66.7902 61.4608 -41.8835 44.3944 -13.2944 45.3778 53.6144 GPRESSAVG: 45720 -36.6429 45.0783 -65.442 66.5604 -36.4977 41.1495 -14.2632 48.303 52.0159 TIMING: 45720 CPU: 143.228, 0.00311135/step Wall: 143.228, 0.00311135/step, 0.392618 hours remaining, 235.468750 MB of memory in use. ENERGY: 45720 4061.7009 20683.5622 14922.4646 244.8153 -202892.5309 2892.4528 108.7389 0.0000 51773.8172 -108204.9790 297.5448 -159978.7962 -107842.4982 298.5577 -177.9528 -152.6811 767128.2826 -6.5888 -7.0416 PRESSURE: 45760 -120.552 -167.136 156.6 -135.254 -23.854 2.24777 232.139 -50.2499 47.9605 GPRESSURE: 45760 -127.001 -57.729 95.2643 -115.879 46.4648 105.026 174.457 -132.437 70.4278 PRESSAVG: 45760 -91.5748 56.397 -21.9644 80.5952 26.7545 56.2457 46.6739 42.5862 34.9798 GPRESSAVG: 45760 -91.4148 54.1297 -28.1591 82.6043 28.8495 53.267 46.3826 37.1562 35.3046 TIMING: 45760 CPU: 143.351, 0.00308961/step Wall: 143.351, 0.00308961/step, 0.38984 hours remaining, 235.468750 MB of memory in use. ENERGY: 45760 4006.8701 20532.7411 14945.6008 248.9002 -202707.3404 2815.0852 105.0287 0.0000 51853.7019 -108199.4124 298.0039 -160053.1143 -107842.6928 298.3231 -32.1484 -3.3694 768137.0933 -9.9468 -9.0869 PRESSURE: 45800 -223.282 112.915 -180.159 139.136 161.805 27.3505 -148.752 -66.1139 190.208 GPRESSURE: 45800 -173.81 127.157 -75.7951 102.88 141.498 11.2264 -93.3159 -118.181 243.677 PRESSAVG: 45800 -46.2885 -95.3444 -31.8633 -61.1756 110.388 -15.0284 29.2348 -97.0812 5.21283 GPRESSAVG: 45800 -47.0073 -98.214 -30.8577 -54.2856 108.522 -19.432 40.9227 -98.9148 6.43412 TIMING: 45800 CPU: 143.476, 0.00310888/step Wall: 143.476, 0.00310889/step, 0.392238 hours remaining, 235.468750 MB of memory in use. ENERGY: 45800 3929.8098 20634.6853 14952.9157 243.0735 -202730.3293 2803.6554 116.7665 0.0000 51831.1132 -108218.3098 297.8741 -160049.4230 -107856.4238 298.1942 42.9104 70.4553 767657.2297 23.1042 22.6496 PRESSURE: 45840 -329.563 95.0071 313.298 115.522 -7.38959 6.81462 218.822 -40.2006 45.9123 GPRESSURE: 45840 -320.25 81.6017 153.445 86.6886 36.2231 -36.7352 231.424 -104.428 62.8283 PRESSAVG: 45840 -90.4834 -11.6229 -3.25924 11.9821 39.3589 -55.1158 -41.5195 -132.003 -8.11337 GPRESSAVG: 45840 -85.2099 -22.0985 3.3527 8.52964 38.5034 -55.9118 -62.4628 -124.049 -11.4583 TIMING: 45840 CPU: 143.598, 0.0030735/step Wall: 143.598, 0.00307349/step, 0.387738 hours remaining, 235.468750 MB of memory in use. ENERGY: 45840 4021.2140 20410.1073 14914.2069 243.2017 -202926.0494 2826.7831 127.0133 0.0000 52208.8565 -108174.6669 300.0450 -160383.5233 -107814.6862 299.1491 -97.0135 -73.7330 767206.8310 -19.7460 -19.3883 PRESSURE: 45880 -171.511 -357.798 33.2812 -306.764 -96.1768 -130.571 -78.3431 -182.08 -18.2709 GPRESSURE: 45880 -175.009 -409.569 54.5197 -231.173 -84.878 -72.1259 -44.3166 -190.717 34.9063 PRESSAVG: 45880 -79.8551 -73.981 118.116 -36.4782 41.7135 95.9747 6.27524 58.1557 -26.8944 GPRESSAVG: 45880 -89.134 -60.6325 106.574 -38.568 53.4205 102.772 28.792 49.2137 -30.3226 TIMING: 45880 CPU: 143.722, 0.0030977/step Wall: 143.722, 0.0030977/step, 0.390758 hours remaining, 235.468750 MB of memory in use. ENERGY: 45880 4068.5496 20435.9637 14982.8912 241.5667 -202393.7997 2488.9044 115.7614 0.0000 51882.0823 -108178.0804 298.1670 -160060.1627 -107813.8731 298.1044 -95.3195 -74.9936 768305.1163 -21.6787 -22.0120 PRESSURE: 45920 -153.763 -56.3091 230.792 -8.6792 -218.864 181.578 89.5945 194.111 -179.298 GPRESSURE: 45920 -45.9718 -140.297 162.88 2.90092 -259.53 161.064 82.511 108.366 -167.135 PRESSAVG: 45920 17.5541 -53.7937 155.073 -3.19204 87.7892 -9.58157 26.0573 -35.4415 -22.2979 GPRESSAVG: 45920 23.3161 -56.873 158.27 -1.98302 74.7531 -6.2802 14.7188 -40.9224 -15.1926 TIMING: 45920 CPU: 143.846, 0.00309391/step Wall: 143.846, 0.00309392/step, 0.390246 hours remaining, 235.468750 MB of memory in use. ENERGY: 45920 4030.5892 20436.2021 14920.6693 234.1678 -202641.0158 2729.8157 112.4694 0.0000 52032.1381 -108144.9643 299.0294 -160177.1024 -107778.5531 298.2377 -183.9750 -157.5456 767313.7098 27.6818 27.6255 PRESSURE: 45960 105.633 -237.612 -149.394 -258.572 -188.363 -28.6847 -202.102 34.9283 316.988 GPRESSURE: 45960 106.483 -136.276 -69.3514 -244.183 -100.822 -142.445 -187.581 90.1077 299.686 PRESSAVG: 45960 85.5311 -110.198 112.537 -87.8257 -132.419 -34.3356 3.44915 13.3658 25.9538 GPRESSAVG: 45960 85.929 -112.373 113.101 -85.5614 -127.555 -47.6934 -2.02551 23.1474 20.8608 TIMING: 45960 CPU: 143.969, 0.00308189/step Wall: 143.969, 0.00308189/step, 0.388695 hours remaining, 235.468750 MB of memory in use. ENERGY: 45960 3972.9061 20407.5712 14969.2184 265.3009 -202511.7664 2687.7860 109.1415 0.0000 52018.5429 -108081.2993 298.9513 -160099.8422 -107711.0296 298.2252 78.0861 101.7823 767648.4055 -6.9780 -6.9216 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 -298.731 313.478 96.9191 243.465 217.944 -65.9325 149.042 58.015 -70.4945 GPRESSURE: 46000 -273.033 296.724 47.7125 253.077 229.149 -84.7532 75.4119 122.542 -39.6447 PRESSAVG: 46000 -32.6182 55.9478 -24.4945 4.68499 175.713 -135.018 -17.1852 -39.9986 -46.2237 GPRESSAVG: 46000 -33.5831 51.9531 -29.8991 10.2122 166.372 -124.31 -6.89976 -41.727 -36.3511 TIMING: 46000 CPU: 144.113, 0.00358292/step Wall: 144.113, 0.00358293/step, 0.451847 hours remaining, 235.468750 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: 46000 3978.2845 20597.1471 14976.6987 249.0163 -202478.4285 2560.9848 116.8551 0.0000 51940.0815 -108059.3606 298.5004 -159999.4420 -107692.9746 298.3818 -50.4274 -27.8431 766814.2497 32.2902 32.1459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 PRESSURE: 46040 283.318 176.504 -444.472 100.556 -23.0272 84.5346 -387.519 146.367 229.533 GPRESSURE: 46040 300.998 227.008 -462.393 50.7263 10.1476 112.642 -307.721 118.989 256.256 PRESSAVG: 46040 1.71523 183.736 -96.9111 110.992 133.499 48.8925 -36.5723 151.145 19.8506 GPRESSAVG: 46040 -2.24244 180.941 -94.8781 103.391 144.674 44.1141 -32.9975 155.851 11.9566 TIMING: 46040 CPU: 144.239, 0.0031589/step Wall: 144.239, 0.0031589/step, 0.398337 hours remaining, 235.468750 MB of memory in use. ENERGY: 46040 3919.5601 20372.3031 14942.3287 241.5698 -203297.8439 3355.0351 119.7277 0.0000 52246.8656 -108100.4538 300.2635 -160347.3194 -107737.1370 298.8434 163.2746 189.1338 766447.3589 51.6881 51.4626 PRESSURE: 46080 157.188 -8.80374 -166.55 -78.3692 302.713 181.973 -113.835 163.939 179.784 GPRESSURE: 46080 190.434 -49.8816 -104.884 -208.241 315.641 167.72 -37.479 107.377 209.007 PRESSAVG: 46080 13.5669 48.4774 -22.5526 -36.7841 155.013 -29.4464 22.4614 -6.6217 11.6003 GPRESSAVG: 46080 8.86747 48.3649 -20.9487 -35.6989 152.153 -25.8168 20.1409 -3.95679 17.6808 TIMING: 46080 CPU: 144.362, 0.00308098/step Wall: 144.362, 0.00308098/step, 0.388477 hours remaining, 235.468750 MB of memory in use. ENERGY: 46080 4004.1302 20407.8128 14946.5029 249.1054 -203285.2481 3341.5854 132.9085 0.0000 52077.9448 -108125.2580 299.2927 -160203.2028 -107757.6198 299.4490 213.2281 238.3607 766412.4710 60.0599 59.5670 PRESSURE: 46120 300.314 72.5073 12.7267 44.671 420.506 124.141 51.7438 57.3692 95.9367 GPRESSURE: 46120 369.397 181.038 53.9207 -44.2763 449.47 15.7265 -153.248 157.215 78.5271 PRESSAVG: 46120 -121.607 26.4434 -95.7927 -15.232 150.389 149.603 -33.125 97.396 20.1433 GPRESSAVG: 46120 -113.849 40.8755 -91.6745 -25.8503 149.062 154.138 -44.8815 83.8605 12.4898 TIMING: 46120 CPU: 144.486, 0.0030994/step Wall: 144.486, 0.0030994/step, 0.390765 hours remaining, 235.468750 MB of memory in use. ENERGY: 46120 4028.9414 20408.9967 14963.5361 259.1439 -203105.7445 3213.6544 136.1878 0.0000 51906.6620 -108188.6225 298.3083 -160095.2844 -107829.0170 298.7921 272.2525 299.1312 765649.0333 16.3085 15.9008 PRESSURE: 46160 85.9297 -95.2504 -40.4602 -78.447 573.934 271.775 -69.8008 194.027 433.835 GPRESSURE: 46160 69.8986 -105.261 -33.5784 -84.934 653.18 304.474 11.3277 189.681 454.123 PRESSAVG: 46160 -182.613 -21.4038 -118.677 -36.1815 98.1854 210.488 -112.148 125.72 -11.7489 GPRESSAVG: 46160 -178.215 -33.0471 -121.935 -18.4554 92.117 206.013 -107.153 137.014 -11.8355 TIMING: 46160 CPU: 144.61, 0.00308476/step Wall: 144.61, 0.00308476/step, 0.388885 hours remaining, 235.468750 MB of memory in use. ENERGY: 46160 3914.1408 20407.6429 14969.3045 261.8817 -203017.9304 3016.3556 118.7628 0.0000 52287.9220 -108041.9201 300.4994 -160329.8421 -107676.4741 298.6781 364.5663 392.4006 765510.4721 -32.0587 -32.6445 PRESSURE: 46200 86.5519 -256.716 74.7803 -250.736 -227.385 -120.317 50.2544 -82.203 76.729 GPRESSURE: 46200 167.476 -160.291 62.744 -175.137 -219.903 -211.301 35.146 -48.0425 65.9892 PRESSAVG: 46200 1.89171 -153.732 98.0485 -132.081 -20.3142 53.5564 60.04 31.9625 -27.5736 GPRESSAVG: 46200 -3.71551 -148.774 89.697 -139.053 -18.6065 47.6496 65.7409 42.567 -23.3291 TIMING: 46200 CPU: 144.732, 0.00305808/step Wall: 144.732, 0.00305808/step, 0.385488 hours remaining, 235.468750 MB of memory in use. ENERGY: 46200 4061.2897 20519.9419 14928.0995 234.4338 -203051.4975 3266.6987 114.2015 0.0000 52020.9592 -107905.8732 298.9652 -159926.8324 -107549.0112 299.4813 -21.3681 4.5207 765923.5506 -15.3320 -15.2171 PRESSURE: 46240 -447.226 -80.4642 -255.971 -108.223 -170.805 -185.415 -255.579 -122.214 -115.821 GPRESSURE: 46240 -341.824 -75.4494 -120.863 -19.262 -208.68 -105.288 -167.351 -99.6527 -126.38 PRESSAVG: 46240 17.3833 -1.35233 -92.5506 -13.5861 90.8324 14.2701 -105.191 70.0323 5.03462 GPRESSAVG: 46240 14.1037 4.70737 -84.6159 -18.456 90.49 21.1746 -106.004 54.3513 7.93401 TIMING: 46240 CPU: 144.855, 0.00306463/step Wall: 144.855, 0.00306462/step, 0.386278 hours remaining, 235.468750 MB of memory in use. ENERGY: 46240 4029.5736 20617.4820 14995.2019 247.7441 -202832.2812 2888.2164 119.8202 0.0000 52019.4368 -107914.8062 298.9564 -159934.2430 -107559.2201 299.2837 -244.6170 -225.6279 767465.2386 37.7501 37.5093 PRESSURE: 46280 -134.939 25.4323 45.1694 5.80154 161.246 65.0155 88.5509 120.159 -451.243 GPRESSURE: 46280 -68.4934 35.4079 -14.4337 -3.10131 170.529 -11.2227 -50.8641 123.843 -449.916 PRESSAVG: 46280 -1.42238 89.0831 -96.4092 63.7864 25.2877 -7.97102 -68.0014 44.0158 13.1143 GPRESSAVG: 46280 0.640994 82.896 -94.7924 57.1605 27.0588 -8.20943 -69.3527 44.2591 9.50763 TIMING: 46280 CPU: 144.978, 0.00307419/step Wall: 144.978, 0.0030742/step, 0.387451 hours remaining, 235.468750 MB of memory in use. ENERGY: 46280 3989.7382 20476.8612 14937.8294 251.6639 -202436.9252 2803.9452 126.1511 0.0000 51988.0672 -107862.6689 298.7761 -159850.7361 -107497.0173 298.9234 -141.6455 -115.9601 768511.4790 12.3265 12.4025 PRESSURE: 46320 198.793 133.596 -179.801 85.1444 123.061 65.9124 -126.835 90.9588 620.609 GPRESSURE: 46320 269.689 85.1624 -174.405 -42.6511 153.156 81.7605 -20.4871 136.915 612.003 PRESSAVG: 46320 -17.5579 72.8494 25.9404 36.9855 -112.601 -28.3691 71.6302 30.9169 22.9033 GPRESSAVG: 46320 -16.2588 81.1024 20.5187 46.4557 -113.837 -22.9268 64.1213 31.6702 23.7225 TIMING: 46320 CPU: 145.1, 0.00306896/step Wall: 145.1, 0.00306896/step, 0.386757 hours remaining, 235.468750 MB of memory in use. ENERGY: 46320 3878.5083 20361.7043 14959.8675 257.7239 -203036.6554 3293.2512 117.4794 0.0000 52219.0162 -107949.1045 300.1034 -160168.1208 -107584.1301 298.8434 314.1544 344.9496 766828.1302 -35.7518 -35.4579 PRESSURE: 46360 -121.459 227.093 156.954 172.212 -226.731 -87.7389 223.671 -138.047 381.92 GPRESSURE: 46360 -58.9069 154.031 96.2084 109.854 -269.97 -38.3579 122.216 -139.885 441.326 PRESSAVG: 46360 58.351 -28.9834 -24.0907 -82.5337 -21.4815 24.0856 32.4788 4.71122 69.8527 GPRESSAVG: 46360 58.2185 -40.2468 -6.62684 -89.4023 -19.7198 19.2616 33.0492 13.588 67.6141 TIMING: 46360 CPU: 145.224, 0.00309954/step Wall: 145.224, 0.00309954/step, 0.390576 hours remaining, 235.468750 MB of memory in use. ENERGY: 46360 4002.3762 20389.9627 14966.9685 235.7121 -202593.4587 2871.3249 106.3587 0.0000 52077.5035 -107943.2521 299.2901 -160020.7556 -107580.6733 299.2650 11.2429 37.4831 767793.6467 35.5741 35.3709 PRESSURE: 46400 -134.875 -116.463 -414.918 -146.469 -47.6591 -168.566 -290.634 -192.436 -47.2514 GPRESSURE: 46400 -121.611 -145.415 -424.356 -150.798 26.5781 -205.689 -185.877 -92.8033 -74.2806 PRESSAVG: 46400 -140.164 -26.5713 -170.526 -67.394 88.3855 52.8509 -80.4774 -2.79632 -54.5171 GPRESSAVG: 46400 -139.991 -19.1619 -183.438 -50.9999 86.8972 45.1693 -72.7944 -4.69801 -50.6443 TIMING: 46400 CPU: 145.348, 0.00308647/step Wall: 145.348, 0.00308648/step, 0.388896 hours remaining, 235.468750 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: 46400 3949.4675 20435.3371 14937.8732 253.2967 -202550.4909 2872.7486 109.5581 0.0000 52019.5014 -107972.7083 298.9568 -159992.2097 -107609.5900 298.4403 -76.5952 -56.4377 768127.6021 -35.4319 -34.5792 PRESSURE: 46440 -10.3008 30.7439 -41.9281 23.2107 -381.44 79.4882 78.1954 167.863 -214.666 GPRESSURE: 46440 -62.6843 133.334 -87.0422 -6.25885 -258.377 -43.4863 51.966 161.002 -190.899 PRESSAVG: 46440 -26.23 -27.2487 -248.761 -46.148 110.46 -142.18 -111.859 -105.276 -1.43487 GPRESSAVG: 46440 -32.3343 -39.5412 -242.09 -60.0825 112.243 -126.406 -124.105 -122.992 -0.440328 TIMING: 46440 CPU: 145.47, 0.00306678/step Wall: 145.47, 0.00306678/step, 0.38638 hours remaining, 235.468750 MB of memory in use. ENERGY: 46440 3998.1508 20485.6056 15019.0729 251.0001 -202218.0257 2630.6671 103.7137 0.0000 51783.3268 -107946.4887 297.5995 -159729.8155 -107585.6570 298.5266 -202.1355 -170.6534 767812.4515 27.5983 26.4896 PRESSURE: 46480 93.4405 -450.944 -126.925 -401.829 21.8445 -107.266 -100.632 26.7188 15.5274 GPRESSURE: 46480 125.443 -371.839 -23.5312 -305.176 58.1324 -158.586 -149.212 115.246 20.1927 PRESSAVG: 46480 19.7495 -106.815 -117.558 -88.9858 -102.644 -111.664 -46.6834 13.2643 39.227 GPRESSAVG: 46480 21.7329 -93.1078 -123.473 -78.2269 -98.5617 -124.751 -30.6629 37.3173 35.3654 TIMING: 46480 CPU: 145.594, 0.00310112/step Wall: 145.594, 0.00310112/step, 0.390672 hours remaining, 235.468750 MB of memory in use. ENERGY: 46480 3964.0869 20499.9137 14914.3197 226.8491 -202748.8360 3084.7474 110.9333 0.0000 52088.1812 -107859.8047 299.3515 -159947.9858 -107506.8945 298.7140 43.6041 67.9228 767231.2456 -14.5557 -13.8211 PRESSURE: 46520 -82.5111 176.088 -91.6256 179.665 392.887 6.63348 -94.2173 83.4805 -212.151 GPRESSURE: 46520 29.5167 129.325 -3.99424 94.535 265.795 -80.7478 -116.008 187.002 -132.227 PRESSAVG: 46520 -178.18 -182.03 -86.1567 -146.802 47.6328 -89.3197 -74.5308 22.3956 25.2627 GPRESSAVG: 46520 -172.275 -196.792 -77.5646 -150.425 41.272 -88.2292 -79.4372 14.6114 24.4001 TIMING: 46520 CPU: 145.718, 0.00308447/step Wall: 145.718, 0.00308447/step, 0.388541 hours remaining, 235.468750 MB of memory in use. ENERGY: 46520 3918.8920 20558.2316 14954.8802 244.9355 -202394.5080 2855.1280 104.8339 0.0000 51850.0271 -107907.5796 297.9828 -159757.6067 -107540.0396 297.9127 32.7417 54.3616 767685.0110 -35.0947 -35.5344 PRESSURE: 46560 35.4295 17.3951 97.0046 -49.0328 333.603 -126.559 117.938 -136.387 127.755 GPRESSURE: 46560 18.7348 127.212 59.049 33.4191 404.68 -88.2198 60.2646 13.1802 137.307 PRESSAVG: 46560 12.1873 -46.1554 -22.35 -73.8507 37.5762 -10.627 -22.1413 18.2669 -5.77597 GPRESSAVG: 46560 8.19009 -40.0385 -34.2163 -65.2861 46.2245 -6.40118 -16.5928 19.5272 -8.17604 TIMING: 46560 CPU: 145.842, 0.00311197/step Wall: 145.842, 0.00311197/step, 0.39197 hours remaining, 235.468750 MB of memory in use. ENERGY: 46560 4026.3124 20401.0385 14964.7788 262.3960 -202730.5770 3002.7853 104.7636 0.0000 52038.1611 -107930.3413 299.0640 -159968.5024 -107576.1489 298.5712 165.5958 186.9075 765759.5477 14.6625 15.4128 PRESSURE: 46600 -404.282 -56.9804 -204.203 -163.077 168.237 71.8457 -180.17 6.6825 124.537 GPRESSURE: 46600 -314.429 -106.622 -160.954 -257.499 182.253 0.821818 -57.562 -56.0417 100.975 PRESSAVG: 46600 -158.198 -42.3973 60.7101 -136.61 228.097 27.6826 81.0561 -10.137 0.0883649 GPRESSAVG: 46600 -155.547 -42.291 64.9979 -145.835 226.513 23.6218 80.3535 -10.0918 -0.469575 TIMING: 46600 CPU: 145.965, 0.0030755/step Wall: 145.965, 0.00307551/step, 0.387343 hours remaining, 235.468750 MB of memory in use. ENERGY: 46600 4044.4799 20487.6687 14985.8121 237.9009 -202628.1087 2748.1062 117.6405 0.0000 52065.6643 -107940.8361 299.2221 -160006.5004 -107583.8407 299.3505 -37.1691 -10.4003 766160.3020 23.3292 23.4989 PRESSURE: 46640 -349.404 122.045 -65.6082 6.71245 -257.197 170.901 -12.0701 82.5477 -355.276 GPRESSURE: 46640 -378.804 166.125 -89.1797 32.0456 -170.922 160.499 16.8574 136.476 -351.812 PRESSAVG: 46640 10.6874 46.6626 -97.8237 -66.6013 73.4098 25.0176 -57.6544 -57.7387 0.240603 GPRESSAVG: 46640 7.02272 41.519 -103.494 -61.2557 71.741 23.6195 -67.1916 -57.1941 3.40625 TIMING: 46640 CPU: 146.089, 0.00308999/step Wall: 146.089, 0.00308999/step, 0.389132 hours remaining, 235.468750 MB of memory in use. ENERGY: 46640 4042.3133 20432.8843 14944.8109 240.2161 -202537.8651 2748.9832 118.8494 0.0000 52123.6305 -107886.1774 299.5552 -160009.8079 -107524.6063 299.5415 -320.6256 -300.5129 766539.5430 28.1126 27.3900 PRESSURE: 46680 -213.103 126.742 -190.125 27.1473 -381.613 337.468 -91.8184 212.57 -190.062 GPRESSURE: 46680 -60.0509 57.7877 -172.6 9.02318 -436.92 329.073 -129.652 260.169 -216.104 PRESSAVG: 46680 3.63249 48.3551 -53.33 -56.6055 -81.2653 144.302 24.7504 26.6078 -23.6691 GPRESSAVG: 46680 5.6973 61.4735 -49.344 -51.7551 -85.2718 150.631 24.0071 16.6755 -22.6769 TIMING: 46680 CPU: 146.213, 0.00309103/step Wall: 146.213, 0.00309103/step, 0.38923 hours remaining, 235.468750 MB of memory in use. ENERGY: 46680 4031.5787 20511.4130 14923.3981 250.6440 -202596.9866 2710.5014 123.3751 0.0000 52132.4521 -107913.6242 299.6059 -160046.0762 -107546.4584 299.5156 -261.5926 -237.6917 766703.1456 -33.7673 -34.0838 PRESSURE: 46720 6.21691 -121.647 -111.653 -200.322 -74.9725 132.003 -64.5835 63.7066 2.64058 GPRESSURE: 46720 -64.7684 -66.0712 -73.1988 -154.605 40.5259 130.404 -31.5304 -18.2728 25.9605 PRESSAVG: 46720 0.581166 30.2538 -110.707 -56.8074 82.1893 16.0938 -25.3123 -86.5906 31.1657 GPRESSAVG: 46720 2.87676 33.8556 -99.71 -68.1168 80.8202 22.4588 -14.6486 -87.4396 32.7864 TIMING: 46720 CPU: 146.337, 0.00310751/step Wall: 146.337, 0.00310751/step, 0.39127 hours remaining, 235.468750 MB of memory in use. ENERGY: 46720 3987.7808 20525.3937 14950.5381 247.2267 -202313.2161 2729.7211 122.1788 0.0000 51977.4946 -107772.8824 298.7154 -159750.3769 -107414.8261 299.1998 -22.0383 0.5727 767324.5149 37.9787 38.8278 PRESSURE: 46760 -246.171 -6.31694 -114.672 -24.3118 -163.339 206.73 -160.788 214.233 17.5357 GPRESSURE: 46760 -203.204 18.8011 -63.4125 -66.6844 -128.935 227.771 -180.146 183.786 22.7773 PRESSAVG: 46760 -9.4635 6.13208 -64.4061 -37.9397 22.487 60.2901 -75.2707 39.9745 -35.072 GPRESSAVG: 46760 -16.0246 -3.32072 -75.2567 -32.832 31.5177 52.2629 -79.3692 45.4715 -38.4404 TIMING: 46760 CPU: 146.46, 0.00308951/step Wall: 146.46, 0.00308952/step, 0.38897 hours remaining, 235.468750 MB of memory in use. ENERGY: 46760 4001.3676 20464.3372 14950.4124 239.7725 -202414.9790 2731.7834 114.3074 0.0000 52074.4267 -107838.5717 299.2724 -159912.9984 -107482.1119 298.7781 -130.6578 -103.1205 767542.4307 -7.3495 -7.6491 PRESSURE: 46800 -127.08 88.0538 47.5088 86.3254 207.395 -5.58646 -23.0489 50.6838 -472.054 GPRESSURE: 46800 16.9528 101.615 83.4176 79.6925 98.7349 -62.0638 -33.3805 153.522 -444.241 PRESSAVG: 46800 -48.3183 -7.38812 92.9997 -12.1589 42.1072 -22.1035 34.1653 3.14913 -38.4245 GPRESSAVG: 46800 -42.1152 -6.70987 98.5733 -11.4862 36.9158 -21.091 36.3149 3.65882 -39.6615 TIMING: 46800 CPU: 146.585, 0.00310182/step Wall: 146.585, 0.00310182/step, 0.390484 hours remaining, 235.468750 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: 46800 3954.8341 20618.2386 14980.2170 250.7035 -202598.8503 2765.4027 109.3628 0.0000 52143.7322 -107776.3595 299.6707 -159920.0917 -107409.3171 299.1158 -130.5798 -109.5178 766793.0860 -14.8785 -14.9536 PRESSURE: 46840 114.155 29.3927 -47.6798 22.2375 167.501 -89.2841 -95.932 1.86192 114.241 GPRESSURE: 46840 139.571 -39.6788 -32.7127 -52.1839 175.33 -10.5062 -35.9755 63.9687 148.562 PRESSAVG: 46840 53.1688 9.5193 -2.55112 -1.45063 67.5988 -86.1594 -63.9419 -1.91662 -46.5244 GPRESSAVG: 46840 53.8745 13.1574 -4.01196 -13.8759 61.6925 -84.9779 -68.3691 -2.67517 -42.1606 TIMING: 46840 CPU: 146.708, 0.00309564/step Wall: 146.708, 0.00309564/step, 0.389672 hours remaining, 235.468750 MB of memory in use. ENERGY: 46840 4017.5704 20461.0784 14883.7781 238.2870 -202701.1441 2973.0758 112.5472 0.0000 52250.2227 -107764.5845 300.2827 -160014.8072 -107415.2625 299.8830 131.9656 154.4876 766458.9630 24.7477 24.4688 PRESSURE: 46880 64.7106 -103.162 -210.721 -87.3906 164.946 39.0715 -256.922 82.329 -108.943 GPRESSURE: 46880 115.533 -20.3063 -179.665 -151.5 105.846 36.9274 -244.984 -22.0076 -30.0873 PRESSAVG: 46880 20.9668 -53.4512 -25.7401 -45.4297 -79.4231 -0.435145 -73.0633 63.0844 57.6618 GPRESSAVG: 46880 17.9397 -56.2382 -26.0727 -37.6457 -75.5378 -9.79365 -72.1682 70.4249 58.0032 TIMING: 46880 CPU: 146.833, 0.00311573/step Wall: 146.833, 0.00311573/step, 0.392166 hours remaining, 235.468750 MB of memory in use. ENERGY: 46880 3986.8488 20436.3045 14933.3198 253.0403 -202659.8841 3174.5680 111.6303 0.0000 51901.5684 -107862.6040 298.2790 -159764.1725 -107497.5237 299.2198 40.2381 63.7640 766107.5737 -0.2648 0.1350 PRESSURE: 46920 -256.345 -47.5258 122.314 -15.8799 31.6907 40.781 82.4926 54.9732 -234.632 GPRESSURE: 46920 -218.841 -2.28452 57.7351 26.8075 82.0753 3.06021 52.347 120.787 -255.572 PRESSAVG: 46920 31.1747 -85.1902 -103.5 -56.6297 24.9598 -88.6319 -146.451 -69.7999 -3.91604 GPRESSAVG: 46920 39.1684 -89.0409 -107.804 -45.2471 18.9059 -78.2733 -136.438 -83.917 -7.37786 TIMING: 46920 CPU: 146.957, 0.0030996/step Wall: 146.957, 0.0030996/step, 0.390102 hours remaining, 235.468750 MB of memory in use. ENERGY: 46920 3981.9299 20367.7873 15028.0111 263.1841 -202848.4553 2922.4674 118.9165 0.0000 52365.6665 -107800.4925 300.9462 -160166.1590 -107441.5734 299.3486 -153.0952 -130.7794 765967.6523 17.4062 16.8988 PRESSURE: 46960 -48.4945 -180.984 -155.21 -172.3 -9.73756 141.561 -186.227 145.065 -200.845 GPRESSURE: 46960 -61.7103 -225.191 -201.947 -127.495 71.367 199.488 -134.531 135.653 -217.774 PRESSAVG: 46960 -132.999 -31.0985 1.12058 -8.08044 -45.4422 72.4933 -33.0695 78.1222 -10.0259 GPRESSAVG: 46960 -139.477 -27.853 -1.18902 -13.4449 -38.6449 67.4255 -40.1306 86.0809 -10.733 TIMING: 46960 CPU: 147.081, 0.00310235/step Wall: 147.081, 0.00310235/step, 0.390414 hours remaining, 235.468750 MB of memory in use. ENERGY: 46960 3983.5175 20446.9153 14883.1188 227.6978 -202480.4312 2864.8815 121.3152 0.0000 52082.1791 -107870.8060 299.3170 -159952.9851 -107501.9502 299.4994 -86.3590 -69.3723 766936.6076 -62.8223 -62.9517 WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47000 103.309 138.818 -30.0484 117.977 10.7282 -136.122 -46.2261 -161.386 -85.1307 GPRESSURE: 47000 75.1973 84.3948 -15.0161 88.838 105.273 -142.782 -73.359 -245.054 -68.4475 PRESSAVG: 47000 -40.1178 15.6848 123.444 12.5197 83.5743 -37.5669 88.821 -49.4365 -39.7137 GPRESSAVG: 47000 -35.9057 17.1749 129.651 4.98463 81.8721 -35.7976 85.1707 -47.473 -41.7825 TIMING: 47000 CPU: 147.273, 0.00480338/step Wall: 147.273, 0.00480338/step, 0.604425 hours remaining, 235.468750 MB of memory in use. ENERGY: 47000 3988.9413 20448.0725 14867.3570 254.0281 -202575.5018 2961.7755 112.9261 0.0000 51962.9941 -107979.4071 298.6320 -159942.4012 -107619.9364 299.0194 9.6355 37.3411 767230.3466 1.2476 1.3947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 PRESSURE: 47040 -242.567 78.7788 93.1819 23.735 392.183 119.872 133.503 112.464 30.0964 GPRESSURE: 47040 -173.248 152.709 49.3309 57.2075 285.595 165.4 102.678 169.315 137.068 PRESSAVG: 47040 -32.7146 72.2914 59.0323 29.7479 136.568 56.4875 87.7941 36.7478 -58.9706 GPRESSAVG: 47040 -33.7352 76.3874 52.7457 27.3407 132.619 55.1258 92.8252 31.4974 -53.8988 TIMING: 47040 CPU: 147.399, 0.00315274/step Wall: 147.399, 0.00315274/step, 0.396685 hours remaining, 235.468750 MB of memory in use. ENERGY: 47040 3936.1038 20501.7802 14943.8808 246.2474 -202653.3225 3000.4175 105.4726 0.0000 51909.4704 -108009.9498 298.3244 -159919.4202 -107638.6599 298.4275 59.9040 83.1381 767332.7422 14.9609 14.9951 PRESSURE: 47080 72.8482 -173.057 -69.2934 -226.138 155.915 72.1222 -71.8527 132.948 -49.9351 GPRESSURE: 47080 66.8563 -139.615 16.4901 -211.069 255.646 102.389 -34.7993 48.9783 -63.913 PRESSAVG: 47080 -16.5736 -41.2446 118.62 -97.61 41.0072 47.2773 137.163 79.7375 26.3054 GPRESSAVG: 47080 -17.2074 -47.3843 127.61 -94.7559 41.9894 47.7865 139.347 82.5957 25.3901 TIMING: 47080 CPU: 147.523, 0.00308405/step Wall: 147.523, 0.00308405/step, 0.388007 hours remaining, 235.468750 MB of memory in use. ENERGY: 47080 3917.5658 20355.5781 14981.0381 244.2649 -202876.2445 3095.0870 103.6793 0.0000 52116.3007 -108062.7306 299.5131 -160179.0313 -107696.7581 298.3714 59.6093 86.1964 767197.2250 16.9130 16.7240 PRESSURE: 47120 67.5573 -76.8569 2.48994 -131.575 127.724 93.3242 -54.345 175.76 -423.412 GPRESSURE: 47120 57.5196 -143.121 27.4403 -189.579 164.859 104.826 32.673 278.514 -377.946 PRESSAVG: 47120 -17.0706 -12.508 -22.4402 -65.1842 26.7101 -102.235 -46.9752 -34.1386 -18.7511 GPRESSAVG: 47120 -24.8971 -11.6289 -23.2866 -62.2968 32.6197 -102.716 -50.5478 -27.8175 -16.5693 TIMING: 47120 CPU: 147.647, 0.00310013/step Wall: 147.647, 0.00310013/step, 0.389997 hours remaining, 235.468750 MB of memory in use. ENERGY: 47120 3988.4579 20431.2039 14954.7301 247.5914 -202923.3985 3119.4887 110.3552 0.0000 52051.1543 -108020.4171 299.1387 -160071.5713 -107652.0209 298.6794 -76.0435 -51.8557 767698.6478 -3.0372 -2.9489 PRESSURE: 47160 -178.265 -205.814 226.103 -202.666 -18.7824 64.6365 136.086 129.407 -126.485 GPRESSURE: 47160 -191.865 -150.752 180.007 -211.812 27.1608 132.736 -31.0104 32.9407 -73.6348 PRESSAVG: 47160 -65.5997 -20.5423 11.6508 -39.4189 52.8029 102.904 -67.2192 178.179 33.5385 GPRESSAVG: 47160 -64.3718 -23.7858 10.3406 -45.2173 52.3459 108.405 -78.2805 163.976 33.3912 TIMING: 47160 CPU: 147.77, 0.0030878/step Wall: 147.77, 0.0030878/step, 0.388411 hours remaining, 235.468750 MB of memory in use. ENERGY: 47160 3990.7045 20501.3972 14935.2008 238.9294 -202881.2035 3151.6885 117.1986 0.0000 51963.2851 -107982.7994 298.6337 -159946.0846 -107618.7492 298.5336 -107.8440 -79.4463 768046.7523 6.9139 7.1218 PRESSURE: 47200 48.0277 -0.438707 288.933 53.2017 129.069 5.02465 173.864 43.7472 -33.8097 GPRESSURE: 47200 146.921 -109.318 338.847 -1.31875 70.2939 -91.5715 142.116 76.9358 -0.8688 PRESSAVG: 47200 -10.1672 -64.9944 31.8845 -40.8696 -106.652 15.9014 -75.1952 63.2941 -18.2601 GPRESSAVG: 47200 -4.00651 -57.3072 39.3622 -31.5812 -106.244 13.6765 -74.2005 76.786 -23.719 TIMING: 47200 CPU: 147.893, 0.00307915/step Wall: 147.893, 0.00307915/step, 0.387289 hours remaining, 235.468750 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: 47200 3919.4038 20484.6691 15092.9367 255.2298 -202961.7672 3138.7305 121.9743 0.0000 52057.4445 -107891.3785 299.1748 -159948.8230 -107522.6817 298.6763 47.7624 72.1152 766833.4554 -45.0265 -44.6565 PRESSURE: 47240 295.594 -84.8301 141.536 -28.5419 174.408 3.63379 106.298 57.5669 356.722 GPRESSURE: 47240 276.371 -27.6819 100.498 -18.4374 254.617 7.26123 114.045 76.3023 366.162 PRESSAVG: 47240 -21.2766 -115.33 86.0853 -56.8563 29.2912 -40.2008 12.7922 13.7329 -47.3724 GPRESSAVG: 47240 -19.329 -122.067 80.5963 -71.4268 24.7101 -43.2993 18.7465 5.86692 -45.5795 TIMING: 47240 CPU: 148.016, 0.00306858/step Wall: 148.016, 0.00306858/step, 0.385925 hours remaining, 235.468750 MB of memory in use. ENERGY: 47240 3987.8738 20571.9533 15018.0578 246.1603 -202978.8096 3250.4710 114.2319 0.0000 51920.8263 -107869.2352 298.3897 -159790.0615 -107513.8338 299.2827 275.5746 299.0502 765775.8544 -13.1193 -13.3994 PRESSURE: 47280 -304.337 201.877 135.802 229.856 -721.835 71.455 152.787 74.5756 -221.009 GPRESSURE: 47280 -278.96 167.157 245.01 276.203 -678.081 65.3368 86.1155 69.5571 -215.956 PRESSAVG: 47280 97.7228 135.02 111.368 179.14 48.689 18.6378 98.5051 45.7162 -47.0546 GPRESSAVG: 47280 99.2423 139.587 111.311 191.715 46.1558 18.1623 99.7725 51.7706 -44.6104 TIMING: 47280 CPU: 148.14, 0.00309691/step Wall: 148.14, 0.00309691/step, 0.389453 hours remaining, 235.468750 MB of memory in use. ENERGY: 47280 3901.2426 20694.4741 14917.1435 250.5140 -202342.3610 2505.4039 119.9055 0.0000 52199.9732 -107753.7042 299.9940 -159953.6774 -107396.4032 299.2131 -415.7266 -390.9988 768092.7936 33.1191 33.5959 PRESSURE: 47320 217.743 -35.3921 -165.967 -37.313 177.213 200.924 -92.2381 148.036 -110.283 GPRESSURE: 47320 185.984 6.93248 -205.104 -64.8856 224.773 141.113 -141.787 215.667 -50.4804 PRESSAVG: 47320 -134.146 27.2715 -50.5522 40.3747 2.09715 18.6765 1.49092 -4.17134 49.3283 GPRESSAVG: 47320 -136.054 24.1503 -51.1001 40.1473 2.39982 22.5851 -5.72717 -8.96829 51.7138 TIMING: 47320 CPU: 148.263, 0.00307843/step Wall: 148.263, 0.00307843/step, 0.387096 hours remaining, 235.468750 MB of memory in use. ENERGY: 47320 3972.9796 20407.1252 15038.0564 245.4682 -202393.2896 3005.5263 121.6613 0.0000 51896.4806 -107705.9919 298.2498 -159602.4725 -107348.7969 299.2132 94.8910 120.0919 767497.4226 -27.5736 -27.3133 PRESSURE: 47360 -103.249 -21.1993 118.423 -47.0121 26.1647 321.746 170.711 198.622 -48.7281 GPRESSURE: 47360 25.8373 67.5716 117.882 -8.77131 -3.51072 241.639 247.209 183.728 -56.3286 PRESSAVG: 47360 -24.9018 5.57319 -3.33325 -13.3465 16.959 177.762 66.0661 80.5589 110.313 GPRESSAVG: 47360 -20.8805 5.89568 -4.02378 -14.1882 21.3054 174.966 71.9658 75.0769 101.173 TIMING: 47360 CPU: 148.387, 0.00309233/step Wall: 148.387, 0.00309233/step, 0.388809 hours remaining, 235.468750 MB of memory in use. ENERGY: 47360 3966.7410 20581.8614 15019.4692 249.0705 -202598.5879 2937.8326 125.7794 0.0000 52052.6400 -107665.1939 299.1472 -159717.8339 -107298.8880 298.8310 -41.9375 -11.3340 767978.4255 34.1234 33.8660 PRESSURE: 47400 243.223 -152.365 -129.784 -225.866 267.769 279.264 -36.6758 234.382 27.5914 GPRESSURE: 47400 351.041 -318.969 -200.675 -209.199 296.341 269.881 28.935 221.706 -24.8812 PRESSAVG: 47400 83.2786 1.14119 -61.5202 -49.2419 5.82338 164.183 10.6757 68.8929 -50.6716 GPRESSAVG: 47400 73.4006 9.26945 -62.2724 -52.7985 8.48491 169.296 12.2916 74.9659 -43.4617 TIMING: 47400 CPU: 148.511, 0.00309905/step Wall: 148.511, 0.00309905/step, 0.38962 hours remaining, 235.468750 MB of memory in use. ENERGY: 47400 3995.3183 20389.7630 15015.0837 256.3158 -202822.3930 3312.6416 110.0379 0.0000 52008.7492 -107734.4834 298.8950 -159743.2327 -107372.0268 299.5468 179.5276 207.5002 766480.1993 12.8101 12.8079 PRESSURE: 47440 149.834 199.951 -108.33 101.33 157.319 -45.7601 3.83335 64.8858 -159.052 GPRESSURE: 47440 109.379 243.127 -136.132 89.7377 203.6 5.09188 -29.8778 28.6375 -73.4447 PRESSAVG: 47440 -34.5385 106.181 -191.032 19.9654 19.7671 75.3464 -78.4615 111.621 35.5711 GPRESSAVG: 47440 -27.8026 95.5528 -188.101 15.6713 17.5016 69.0579 -81.1322 110.965 30.9613 TIMING: 47440 CPU: 148.634, 0.00308889/step Wall: 148.634, 0.00308889/step, 0.388308 hours remaining, 235.468750 MB of memory in use. ENERGY: 47440 4037.2877 20516.9322 14956.3548 231.7984 -203108.6824 3317.1856 119.3515 0.0000 52305.0165 -107624.7557 300.5976 -159929.7722 -107261.4437 299.5811 49.3673 79.8447 766406.7711 6.9333 6.8868 PRESSURE: 47480 102.062 -131.929 -145.548 -201.408 -194.39 -329.09 -78.4773 -219.359 -101.334 GPRESSURE: 47480 155.479 -161.092 -174.022 -120.017 -156.72 -298.744 -181.512 -157.758 -107.737 PRESSAVG: 47480 -50.5177 99.3402 23.5603 17.4971 125.218 -72.14 105.484 38.9107 -39.6439 GPRESSAVG: 47480 -52.8553 102.605 20.5449 29.6487 124.46 -67.0655 96.3063 40.4287 -35.6965 TIMING: 47480 CPU: 148.758, 0.00308323/step Wall: 148.758, 0.00308323/step, 0.387562 hours remaining, 235.468750 MB of memory in use. ENERGY: 47480 3972.4368 20592.6006 14946.4977 259.2093 -202647.3803 3032.7103 112.3934 0.0000 52020.9838 -107710.5484 298.9653 -159731.5322 -107341.6577 300.0747 -64.5540 -36.3261 767742.8974 11.6855 11.9693 PRESSURE: 47520 447.758 -7.8853 -2.99461 -34.6324 38.2929 -7.88793 19.8406 52.2997 -159.133 GPRESSURE: 47520 444.397 -3.8059 7.71776 -0.499179 103.251 13.072 67.9229 55.4101 -113.553 PRESSAVG: 47520 -16.4516 87.7275 -33.9193 38.0515 25.5587 -165.104 11.4901 -83.7997 22.2519 GPRESSAVG: 47520 -17.3261 80.5639 -32.5088 32.2886 26.9583 -158.56 19.3842 -76.7132 22.1812 TIMING: 47520 CPU: 148.882, 0.00310188/step Wall: 148.882, 0.00310188/step, 0.389872 hours remaining, 235.468750 MB of memory in use. ENERGY: 47520 3980.8477 20597.8942 14989.8121 262.8290 -202905.4748 3153.5691 113.0245 0.0000 52057.9563 -107749.5419 299.1778 -159807.4982 -107394.0288 298.9882 108.9727 144.6982 765890.0341 10.4530 10.6045 PRESSURE: 47560 -11.6625 -226.191 215.243 -195.682 16.4903 35.4238 239.561 3.62565 294.921 GPRESSURE: 47560 60.1962 -186.258 195.708 -72.892 -43.599 -120.549 252.187 77.3868 361.615 PRESSAVG: 47560 -62.0329 -19.8021 153.181 -18.7068 41.6783 -17.3893 170.654 4.80444 68.0653 GPRESSAVG: 47560 -56.7306 -13.5215 156.269 -13.8567 41.3871 -27.5467 170.254 -3.61398 62.4731 TIMING: 47560 CPU: 149.005, 0.00308473/step Wall: 149.005, 0.00308473/step, 0.387682 hours remaining, 235.468750 MB of memory in use. ENERGY: 47560 3999.1874 20509.1706 15037.9023 241.3392 -202568.5408 2954.2400 119.1094 0.0000 51920.9603 -107786.6316 298.3905 -159707.5919 -107434.4266 299.2091 99.9163 126.0707 766375.6212 15.9036 15.7099 PRESSURE: 47600 2.44707 82.5096 121.557 126.582 -390.553 -100.142 150.579 -109.489 -135.861 GPRESSURE: 47600 47.2614 7.69395 112.239 78.8504 -308.698 -162.094 178.292 -36.659 -174.326 PRESSAVG: 47600 -25.7603 -42.4625 129.044 4.17122 57.2961 -73.8649 142.268 -100.379 66.2007 GPRESSAVG: 47600 -24.7148 -43.4745 128.968 -4.532 56.0984 -71.5922 144.172 -98.8705 66.4466 TIMING: 47600 CPU: 149.129, 0.00310535/step Wall: 149.129, 0.00310535/step, 0.390239 hours remaining, 235.468750 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: 47600 3999.5378 20524.9401 15027.4464 256.0590 -202736.5819 2976.9781 110.1622 0.0000 51999.3243 -107842.1340 298.8408 -159841.4583 -107467.4227 299.2724 -174.6556 -145.2540 765882.5833 32.5789 32.6101 PRESSURE: 47640 8.94941 -5.40885 48.1085 17.3977 -158.15 -194.64 66.9216 -192.718 -214.896 GPRESSURE: 47640 49.4312 76.4956 -5.88843 55.7643 -129.509 -213.683 98.5044 -132.807 -222.616 PRESSAVG: 47640 108.511 -49.9253 3.8405 -17.0432 -2.7677 -97.7994 47.9577 -97.5849 -47.7926 GPRESSAVG: 47640 104.952 -50.0113 6.12218 -17.2491 -6.91372 -91.5345 47.1219 -103.541 -39.2766 TIMING: 47640 CPU: 149.253, 0.00309091/step Wall: 149.253, 0.00309091/step, 0.38839 hours remaining, 235.468750 MB of memory in use. ENERGY: 47640 3991.0452 20547.9496 15039.1768 246.3393 -202852.1231 2976.9514 103.7118 0.0000 52162.1351 -107784.8139 299.7765 -159946.9490 -107423.7540 299.2933 -121.3655 -100.8977 765768.4611 19.3167 19.5874 PRESSURE: 47680 -322.429 204.606 -97.7673 178.963 -451.79 66.1721 -85.7131 93.7968 -416.803 GPRESSURE: 47680 -255.637 203.035 -58.3071 94.8704 -509.574 50.5226 -35.863 -6.58062 -334.657 PRESSAVG: 47680 66.1207 53.1615 37.0876 50.8324 -31.7174 42.0094 39.1531 57.7493 13.0149 GPRESSAVG: 47680 64.1147 52.6162 37.547 60.4816 -26.9457 37.426 41.2445 58.5355 8.46018 TIMING: 47680 CPU: 149.377, 0.00308995/step Wall: 149.377, 0.00308995/step, 0.388235 hours remaining, 235.468750 MB of memory in use. ENERGY: 47680 4067.4231 20432.8166 15015.9849 261.0243 -202526.3025 2777.9407 119.9688 0.0000 52086.0528 -107765.0913 299.3393 -159851.1441 -107403.2150 299.6918 -397.0074 -366.6228 766613.5135 15.8061 15.2097 PRESSURE: 47720 -111.106 83.3943 46.4642 59.32 5.70624 -155.009 132.318 -139.451 -195.011 GPRESSURE: 47720 -20.9751 69.2392 121.372 -15.7641 47.6733 -63.7843 141.154 -138.79 -228.594 PRESSAVG: 47720 52.486 75.4453 -59.7047 51.6768 -88.6776 -67.7896 -6.19266 -42.4856 -16.0535 GPRESSAVG: 47720 59.9293 67.4266 -64.7483 39.0825 -96.6421 -72.6672 -1.98084 -35.6131 -14.8182 TIMING: 47720 CPU: 149.5, 0.00308493/step Wall: 149.5, 0.00308493/step, 0.38757 hours remaining, 235.468750 MB of memory in use. ENERGY: 47720 4005.0369 20358.1972 14926.9573 254.8019 -202609.8166 3109.6812 119.4826 0.0000 52046.9930 -107788.6664 299.1148 -159835.6594 -107425.2795 298.9831 -100.1369 -67.2988 766267.3905 -17.4150 -17.1770 PRESSURE: 47760 328.264 -60.8861 -92.0008 -110.613 143.319 48.6495 -1.93638 -17.0518 54.7418 GPRESSURE: 47760 337.343 -14.3 -109.826 -141.928 174.88 -8.2895 -28.416 41.9722 98.337 PRESSAVG: 47760 -0.626041 131.966 16.4325 89.9633 -41.9631 53.2135 111.04 29.4774 40.8338 GPRESSAVG: 47760 -9.83776 142.571 9.77545 97.1005 -30.8984 56.9525 111.601 27.8012 38.8381 TIMING: 47760 CPU: 149.624, 0.00310397/step Wall: 149.624, 0.00310397/step, 0.389928 hours remaining, 235.468750 MB of memory in use. ENERGY: 47760 3971.6700 20380.6458 14958.9807 260.0300 -202887.3595 3319.7520 118.7302 0.0000 52192.3122 -107685.2385 299.9499 -159877.5507 -107326.4095 299.2077 175.4416 203.5201 765341.6640 -0.5851 -0.6327 PRESSURE: 47800 197.193 7.32972 47.4688 -14.5809 82.5213 86.7251 59.0974 -26.4944 -0.67308 GPRESSURE: 47800 227.629 14.0339 98.8783 -59.067 123.1 40.0738 106.257 14.6157 6.80026 PRESSAVG: 47800 -72.6315 -6.47466 2.665 -47.4867 65.2376 158.453 55.0317 62.3109 -16.5958 GPRESSAVG: 47800 -68.2647 -7.21492 6.78205 -55.8533 62.2367 153.707 62.1644 54.2889 -17.7435 TIMING: 47800 CPU: 149.747, 0.00307448/step Wall: 149.747, 0.00307449/step, 0.38619 hours remaining, 235.468750 MB of memory in use. ENERGY: 47800 4094.5943 20402.3084 15036.9348 259.8083 -202522.5891 2996.0354 129.7340 0.0000 51990.8291 -107612.3448 298.7920 -159603.1739 -107257.6836 299.5786 93.0137 119.1764 766075.7073 -7.9966 -7.9238 PRESSURE: 47840 55.6351 -290.247 55.1208 -272.419 148.77 48.1029 27.3806 7.43932 -402.455 GPRESSURE: 47840 48.1302 -305.743 -25.5425 -205.545 102.51 45.81 90.5513 1.18957 -282.517 PRESSAVG: 47840 167.593 -19.5841 -43.6545 -14.3148 -61.2652 -56.9688 -45.7223 -143.355 60.4934 GPRESSAVG: 47840 169.16 -16.6453 -47.3937 -8.60301 -60.9296 -50.8953 -52.1043 -139.353 58.8593 TIMING: 47840 CPU: 149.871, 0.00309725/step Wall: 149.871, 0.00309725/step, 0.389015 hours remaining, 235.468750 MB of memory in use. ENERGY: 47840 4100.1839 20643.8740 15058.8048 247.6902 -202545.9145 2847.7065 123.0954 0.0000 51989.2677 -107535.2919 298.7830 -159524.5597 -107184.6606 299.9357 -66.0168 -43.9588 766201.6341 55.6072 55.6965 PRESSURE: 47880 -34.4495 -52.4059 179.381 -22.7095 -34.5814 -264.767 137.739 -216.963 96.0644 GPRESSURE: 47880 31.5226 -43.8164 203.606 73.9744 14.757 -249.955 -1.5025 -103.077 74.7055 PRESSAVG: 47880 -85.8419 -17.1633 29.3001 8.01906 14.4307 -151.997 -14.2763 -139.637 -50.4642 GPRESSAVG: 47880 -85.2065 -18.2761 32.3741 9.88815 13.3624 -147.475 -15.8826 -131.704 -49.7034 TIMING: 47880 CPU: 149.994, 0.00307951/step Wall: 149.994, 0.00307951/step, 0.386752 hours remaining, 235.468750 MB of memory in use. ENERGY: 47880 3979.2087 20385.5140 15021.4638 257.6487 -202275.7600 2784.4839 124.6146 0.0000 52227.8007 -107495.0255 300.1539 -159722.8262 -107127.4777 300.5513 9.0111 40.3284 766238.6729 -40.6251 -40.5158 PRESSURE: 47920 -153.176 -78.4247 -76.9736 -24.7011 98.0341 1.78723 -149.014 -13.4768 -495.142 GPRESSURE: 47920 -218.836 -19.1329 -81.3631 9.36378 148.331 36.6896 -95.5044 6.3678 -393.082 PRESSAVG: 47920 11.3338 17.4594 -0.352124 57.158 20.5182 -32.12 -61.6605 -17.8517 86.3493 GPRESSAVG: 47920 14.0814 16.3643 -0.302914 59.9039 21.1446 -38.4272 -66.5585 -21.78 82.3214 TIMING: 47920 CPU: 150.117, 0.00306962/step Wall: 150.117, 0.00306962/step, 0.385476 hours remaining, 235.468750 MB of memory in use. ENERGY: 47920 3983.4923 20647.6795 14916.3372 245.4459 -202526.4108 3056.8102 120.2452 0.0000 52069.7704 -107486.6301 299.2457 -159556.4005 -107134.8090 299.9813 -183.4277 -154.5291 766361.5988 39.4004 39.1825 PRESSURE: 47960 -217.086 94.3783 290.459 136.567 -220.73 -11.7031 244.97 -1.12144 -139.262 GPRESSURE: 47960 -109.476 129.985 319.644 31.171 -182.368 17.8507 218.473 71.1797 -203.374 PRESSAVG: 47960 -28.1336 -107.849 58.429 -47.3136 72.0603 33.2798 0.225588 35.1675 -68.4285 GPRESSAVG: 47960 -31.465 -104.742 62.999 -45.7294 76.495 38.5311 3.86296 25.1049 -69.4867 TIMING: 47960 CPU: 150.241, 0.00309542/step Wall: 150.241, 0.00309542/step, 0.388681 hours remaining, 235.468750 MB of memory in use. ENERGY: 47960 3981.5715 20393.1420 14930.2860 228.0484 -202365.1199 2831.6668 120.2338 0.0000 52319.4781 -107560.6932 300.6808 -159880.1713 -107190.4730 300.4304 -192.3592 -165.0727 766679.0960 -8.1673 -8.1523 PRESSURE: 48000 -52.6512 -59.344 -78.5605 -42.8888 187.809 -113.984 -75.0226 -98.786 147.497 GPRESSURE: 48000 -81.9945 -2.75749 24.7133 41.7284 264.437 -147.449 -185.688 -158.503 166.695 PRESSAVG: 48000 43.4598 24.7455 35.999 42.9492 -9.85021 -155.084 17.214 -151.267 67.2711 GPRESSAVG: 48000 42.0696 13.92 25.7933 39.9329 -15.8905 -165.653 29.4597 -142.011 77.0385 TIMING: 48000 CPU: 150.367, 0.00314835/step Wall: 150.367, 0.00314835/step, 0.395292 hours remaining, 235.468750 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: 48000 3930.9021 20513.8985 14996.6836 264.3273 -202525.6198 2799.5875 112.2948 0.0000 52432.5208 -107475.4052 301.3304 -159907.9260 -107117.1089 300.7082 94.2183 116.3791 766866.2031 33.6269 34.4058 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 157.022 215.96 -47.8897 209.732 30.3116 126.975 -18.5083 193.722 -279.207 GPRESSURE: 48040 154.189 257.471 -47.9102 256.902 97.6657 137.277 25.0138 291.435 -273.3 PRESSAVG: 48040 -11.9439 75.1197 -78.0578 87.6829 -1.9875 10.6508 -66.3556 61.8138 -67.5524 GPRESSAVG: 48040 -17.0976 89.0441 -67.1214 89.6013 5.80842 11.6851 -76.0869 59.3153 -71.9485 TIMING: 48040 CPU: 150.544, 0.00443457/step Wall: 150.544, 0.00443458/step, 0.556736 hours remaining, 235.468750 MB of memory in use. ENERGY: 48040 4035.4196 20512.9105 14999.4629 237.6883 -202185.1324 2739.8305 112.4976 0.0000 52039.3715 -107507.9514 299.0710 -159547.3230 -107145.9098 300.2691 -30.6246 -7.1483 767245.0576 -27.1613 -27.7459 PRESSURE: 48080 -456.976 -86.2939 -252.33 -135.256 113.809 5.94534 -182.435 31.0736 -15.1617 GPRESSURE: 48080 -340.117 37.1272 -265.484 -132.668 87.4928 -38.2014 -97.6034 -4.11023 -17.2895 PRESSAVG: 48080 -124.041 73.9466 -78.6457 44.4404 -4.50118 1.57676 -24.2842 46.4144 12.0414 GPRESSAVG: 48080 -120.71 68.574 -84.0055 30.4796 -11.2246 11.1639 -26.6682 39.0849 15.0559 TIMING: 48080 CPU: 150.667, 0.0030756/step Wall: 150.667, 0.0030756/step, 0.386091 hours remaining, 235.468750 MB of memory in use. ENERGY: 48080 4008.3081 20568.5278 14929.8560 243.6856 -202350.6084 2892.7845 118.1051 0.0000 51999.7680 -107589.5733 298.8434 -159589.3413 -107236.5623 299.8297 -119.4429 -89.9712 767745.9248 -38.8337 -38.9596 PRESSURE: 48120 -330.659 173.967 275.565 63.5513 9.19642 5.20965 357.152 11.274 26.4957 GPRESSURE: 48120 -340.982 191.149 220.418 123.666 43.0418 25.5154 372.727 7.0386 83.9353 PRESSAVG: 48120 -63.1572 51.6307 -1.65839 -20.1349 75.828 -17.2978 72.3254 -0.765211 9.71622 GPRESSAVG: 48120 -61.453 55.2583 4.35508 -1.53866 79.0625 -17.0209 73.9126 1.21305 6.71958 TIMING: 48120 CPU: 150.79, 0.00307888/step Wall: 150.79, 0.00307888/step, 0.386468 hours remaining, 235.468750 MB of memory in use. ENERGY: 48120 4000.6392 20401.3821 14901.8875 238.8690 -202194.0036 2690.3119 117.4106 0.0000 52357.8417 -107485.6615 300.9012 -159843.5032 -107129.4219 300.0156 -98.3223 -71.3350 768065.7015 7.4624 8.1097 PRESSURE: 48160 249.728 48.5614 -188.861 -66.7812 223.678 16.9717 -140.429 2.46754 -82.1662 GPRESSURE: 48160 353.198 123.594 -223.759 -118.964 123.122 70.3691 -140.165 73.9384 -19.8174 PRESSAVG: 48160 -40.4462 78.8375 -62.307 -48.5601 -44.473 -21.7342 17.4364 -32.1211 76.9151 GPRESSAVG: 48160 -40.8615 63.7213 -55.2011 -52.316 -48.197 -22.7159 13.2301 -20.0803 81.7355 TIMING: 48160 CPU: 150.914, 0.00309964/step Wall: 150.914, 0.00309964/step, 0.389039 hours remaining, 235.468750 MB of memory in use. ENERGY: 48160 3924.3978 20430.2859 14932.2431 270.7017 -202597.1860 3135.4982 118.5354 0.0000 52290.3452 -107495.1787 300.5133 -159785.5239 -107137.3530 299.9917 130.4131 152.1677 767054.9664 -2.6680 -2.4410 PRESSURE: 48200 -170.43 86.0111 -16.3027 23.9489 22.6194 50.4298 -60.794 16.0031 111.457 GPRESSURE: 48200 -140.982 48.232 5.73131 120.391 66.2585 1.4095 40.4658 -21.9833 110.735 PRESSAVG: 48200 -29.5427 18.3733 -16.2441 -70.5205 14.729 -32.3998 -17.6327 -51.3113 -51.3997 GPRESSAVG: 48200 -21.7197 27.8288 -26.7566 -75.6528 13.9955 -32.1051 -13.1737 -51.4365 -58.0797 TIMING: 48200 CPU: 151.037, 0.00306917/step Wall: 151.037, 0.00306917/step, 0.385181 hours remaining, 235.468750 MB of memory in use. ENERGY: 48200 4017.0903 20458.0589 14951.1463 240.2419 -202258.4445 2803.2343 124.4283 0.0000 52184.9386 -107479.3060 299.9076 -159664.2446 -107125.6497 300.2574 -12.1178 12.0040 765600.5547 -22.0711 -21.9346 PRESSURE: 48240 162.827 -70.3966 67.1862 -29.1881 -118.403 175.466 -33.2126 131.159 -43.6592 GPRESSURE: 48240 271.367 12.5552 61.9182 -55.0332 -78.2363 182.995 -44.1903 118.147 -103.003 PRESSAVG: 48240 22.7847 65.5135 -36.0083 53.545 -49.1311 99.99 -107.909 67.371 -18.8458 GPRESSAVG: 48240 12.4141 62.2995 -35.6325 51.0934 -41.0744 106.687 -113.529 54.4389 -16.9595 TIMING: 48240 CPU: 151.161, 0.00309492/step Wall: 151.161, 0.00309491/step, 0.388377 hours remaining, 235.468750 MB of memory in use. ENERGY: 48240 3990.8469 20498.6477 14970.6804 234.7717 -202228.5503 2872.8617 128.2942 0.0000 52112.4497 -107419.9980 299.4910 -159532.4477 -107058.1574 300.1212 0.2549 30.0426 766409.0103 -15.0641 -15.2066 PRESSURE: 48280 3.63524 -178.197 71.892 -65.7929 -216.101 71.7773 18.8391 9.04304 103.561 GPRESSURE: 48280 32.2044 -145.545 87.7775 -34.8347 -157.152 154.479 50.6977 83.3555 86.1223 PRESSAVG: 48280 126.019 -85.5765 72.7316 -3.50762 -54.5426 43.4083 -10.7483 -0.560141 48.2336 GPRESSAVG: 48280 132.842 -90.3652 67.2701 8.04252 -60.9634 36.861 -1.97932 13.2913 46.9629 TIMING: 48280 CPU: 151.284, 0.00308411/step Wall: 151.284, 0.00308411/step, 0.386988 hours remaining, 235.468750 MB of memory in use. ENERGY: 48280 4051.4000 20550.6814 15039.3740 233.9084 -202162.2213 2757.0123 130.8043 0.0000 52011.5512 -107387.4896 298.9111 -159399.0408 -107036.5014 299.7450 -36.3015 -12.9417 766307.3933 39.9033 39.6139 LDB: ============= START OF LOAD BALANCING ============== 164.479 LDB: ============== END OF LOAD BALANCING =============== 164.479 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 164.481 PRESSURE: 48320 -493.809 -98.0286 9.20009 -10.9648 -399.83 201.375 10.0951 60.0949 -159.437 GPRESSURE: 48320 -465.989 -82.3017 16.8043 35.792 -370.664 193.629 109.748 64.9615 -159.345 PRESSAVG: 48320 22.8112 23.8415 -8.94094 137.774 -24.9456 143.851 -28.3684 39.8336 -36.927 GPRESSAVG: 48320 17.8984 29.0863 -3.95783 132.3 -23.9583 139.239 -32.4434 30.422 -33.3464 TIMING: 48320 CPU: 151.409, 0.0031171/step Wall: 151.409, 0.00311711/step, 0.391093 hours remaining, 234.246094 MB of memory in use. ENERGY: 48320 4019.1584 20532.5604 15021.4025 245.1232 -202289.6612 2555.7789 127.4536 0.0000 52280.4498 -107507.7345 300.4565 -159788.1843 -107151.5543 299.7330 -351.0254 -331.9995 765725.5169 -13.0205 -13.1354 PRESSURE: 48360 -17.6121 -68.4441 1.51369 -41.2361 193.998 291.85 34.3359 83.9835 -349.054 GPRESSURE: 48360 21.3459 -192.595 7.3892 90.3911 173.566 304.162 22.515 33.7197 -285.651 PRESSAVG: 48360 -18.2515 -47.2212 -42.3887 5.64511 53.2473 161.584 -25.8607 -10.3122 -38.1543 GPRESSAVG: 48360 -12.1449 -50.8078 -54.8956 8.01208 50.9927 158.041 -26.6216 -0.488138 -42.378 TIMING: 48360 CPU: 151.532, 0.00307551/step Wall: 151.532, 0.0030755/step, 0.385839 hours remaining, 234.246094 MB of memory in use. ENERGY: 48360 4020.0867 20524.4245 15020.0626 254.2912 -202890.5860 3010.5943 118.5300 0.0000 52377.1809 -107565.4157 301.0124 -159942.5966 -107199.1829 300.3810 -57.5561 -30.2465 764208.7043 -1.0528 -1.1767 LDB: ============= START OF LOAD BALANCING ============== 164.788 LDB: Largest compute 6987 load 0.031274 is 16.1% of average load 0.194678 LDB: Average compute 0.004387 is 2.3% of average load 0.194678 LDB: TIME 164.792 LOAD: AVG 0.194678 MAX 0.21296 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.246 MB LDB: TIME 164.792 LOAD: AVG 0.194678 MAX 0.21296 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.246 MB LDB: TIME 164.793 LOAD: AVG 0.194678 MAX 0.21296 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.246 MB LDB: ============== END OF LOAD BALANCING =============== 164.795 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 164.799 PRESSURE: 48400 16.389 42.6618 69.9748 43.0759 -204.261 -34.3282 66.9632 -214.53 273.714 GPRESSURE: 48400 39.0389 -9.42279 192.666 52.1916 -82.6463 42.8718 -58.1098 -248.573 188.515 PRESSAVG: 48400 -59.5846 -21.0878 2.80832 -5.36559 5.79638 173.707 13.8418 -33.8506 36.1453 GPRESSAVG: 48400 -62.0674 -12.424 20.0498 -11.4391 12.4421 174.057 22.5992 -36.798 32.8405 TIMING: 48400 CPU: 151.666, 0.00335537/step Wall: 151.666, 0.00335537/step, 0.420912 hours remaining, 233.359375 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: 48400 3924.3653 20696.2393 14994.7113 262.2022 -202780.0395 2900.3690 113.3184 0.0000 52254.8598 -107633.9744 300.3094 -159888.8342 -107276.6887 300.6994 28.6139 48.3025 764829.4288 -5.8810 -5.5949 PRESSURE: 48440 -31.1443 114.995 14.5523 107.847 563.294 284.012 -62.9293 305.675 337.421 GPRESSURE: 48440 -17.7123 151.125 -71.2026 149.672 578.136 310.946 -113.113 222.513 398.252 PRESSAVG: 48440 -34.8134 38.1108 77.1171 35.7514 41.8069 161.57 26.0048 82.7004 8.44493 GPRESSAVG: 48440 -32.263 40.2488 68.7022 47.5593 35.6965 163.024 15.4206 72.3907 12.304 TIMING: 48440 CPU: 151.79, 0.00310446/step Wall: 151.79, 0.00310446/step, 0.389403 hours remaining, 233.359375 MB of memory in use. ENERGY: 48440 4060.3386 20503.6939 15013.1462 256.1664 -203183.3170 3343.3884 112.9597 0.0000 52254.4542 -107639.1697 300.3071 -159893.6238 -107273.1624 300.3187 289.8568 319.5585 763841.1491 5.1462 5.2458 PRESSURE: 48480 240.987 -10.5446 57.0078 -36.1975 202.064 -88.6027 26.6631 38.1277 191.388 GPRESSURE: 48480 262.2 -133.378 1.27269 -117.885 223.685 -132.383 72.3069 115.323 213.579 PRESSAVG: 48480 -36.2998 43.664 -25.9942 22.2939 119.415 41.3276 -80.927 113.761 23.4475 GPRESSAVG: 48480 -39.7221 35.8076 -22.7586 9.12275 121.152 49.7449 -79.4683 124.436 24.82 TIMING: 48480 CPU: 151.915, 0.00310612/step Wall: 151.915, 0.00310612/step, 0.389577 hours remaining, 233.359375 MB of memory in use. ENERGY: 48480 4007.3804 20532.0056 14990.7040 232.6603 -203282.4304 3359.8032 117.6829 0.0000 52302.0893 -107740.1047 300.5808 -160042.1940 -107374.2905 300.6503 211.4797 233.1548 764238.4145 35.5208 35.4166 PRESSURE: 48520 1.12045 -197.065 178.751 -203.167 -13.6028 -66.6921 155.868 72.2709 -268.321 GPRESSURE: 48520 104.184 -16.9412 172.376 -138.072 -22.7725 11.782 37.9982 -12.9087 -271.579 PRESSAVG: 48520 12.4319 -14.3645 -25.0268 -27.5837 35.4559 -159.412 -41.8775 -14.9316 17.9715 GPRESSAVG: 48520 13.2571 -4.79351 -21.2653 -24.807 34.6041 -164.268 -43.2489 -19.4536 19.5989 TIMING: 48520 CPU: 152.039, 0.00311273/step Wall: 152.039, 0.00311273/step, 0.390371 hours remaining, 233.359375 MB of memory in use. ENERGY: 48520 3976.6685 20531.6138 15058.1585 261.4737 -202518.1847 2797.0095 135.6930 0.0000 51953.5502 -107804.0175 298.5778 -159757.5677 -107439.1054 299.7649 -93.6013 -63.3889 766076.7048 21.9531 22.4867 PRESSURE: 48560 135.368 55.5264 -174.87 25.3991 -269.678 -15.7403 -192.387 49.0279 -39.4831 GPRESSURE: 48560 129.886 -49.3942 -98.302 64.3802 -179.37 -60.4958 -245.675 -22.6191 -51.6702 PRESSAVG: 48560 -70.1002 -13.1713 22.6258 -33.2891 22.7057 -87.8826 5.58422 26.7375 0.133133 GPRESSAVG: 48560 -71.9126 -26.6855 14.8619 -23.5699 30.2822 -83.9471 15.6037 24.2378 -4.73422 TIMING: 48560 CPU: 152.163, 0.00309651/step Wall: 152.163, 0.0030965/step, 0.388301 hours remaining, 233.359375 MB of memory in use. ENERGY: 48560 3955.1078 20477.0184 14993.8702 253.3634 -202315.9857 2667.2603 127.8463 0.0000 52055.5574 -107785.9619 299.1640 -159841.5192 -107419.0048 299.1804 -57.9309 -33.7181 764767.5797 -15.7538 -15.4549 PRESSURE: 48600 -227.61 79.2175 -167.85 45.6447 -157.65 -74.9916 -167.909 -120.674 93.5588 GPRESSURE: 48600 -219.625 153.172 -151.089 25.8896 -162.973 -62.6718 -201.948 -29.1533 175.139 PRESSAVG: 48600 -54.1006 -41.4142 50.8932 -76.7822 34.531 -19.4822 37.5014 -19.6338 45.3056 GPRESSAVG: 48600 -56.0559 -41.1377 55.5746 -91.605 31.2395 -24.9839 29.3527 -5.05743 48.8207 TIMING: 48600 CPU: 152.287, 0.00309199/step Wall: 152.287, 0.003092/step, 0.387703 hours remaining, 233.359375 MB of memory in use. ENERGY: 48600 3999.8611 20286.4883 14994.1332 256.0447 -202511.3729 2717.4456 123.9942 0.0000 52337.4407 -107795.9651 300.7840 -160133.4058 -107424.9285 299.6475 -97.2338 -69.1529 764382.4076 8.5787 8.0014 PRESSURE: 48640 346.162 59.848 -11.7217 24.3582 -281.817 306.064 55.1523 199.177 -88.4823 GPRESSURE: 48640 344.343 92.1037 -35.1125 44.0713 -236.587 331.909 114.838 47.4951 -51.7463 PRESSAVG: 48640 60.865 -23.9422 -92.2227 -60.6807 15.0357 30.0399 -60.0226 -48.91 -20.2327 GPRESSAVG: 48640 66.501 -18.6145 -97.9412 -55.1583 11.6141 34.769 -60.5815 -57.5254 -22.8828 TIMING: 48640 CPU: 152.41, 0.00308519/step Wall: 152.41, 0.00308519/step, 0.386814 hours remaining, 233.359375 MB of memory in use. ENERGY: 48640 4031.3777 20406.2282 14989.2214 266.2244 -202708.2073 2906.3723 129.5004 0.0000 52193.1933 -107786.0897 299.9550 -159979.2830 -107421.0826 299.6279 -8.0458 18.6698 765352.5646 18.5560 18.4108 PRESSURE: 48680 -201.467 208.511 -130.29 173.945 56.5103 -182.529 -21.0048 -249.91 -346.718 GPRESSURE: 48680 -138.565 32.2934 -120.393 254.751 87.4667 -175.929 102.281 -305.534 -370.77 PRESSAVG: 48680 -16.5401 55.2352 -111.093 16.0785 -28.9238 18.8208 -16.6417 -77.3034 23.7159 GPRESSAVG: 48680 -25.1419 43.8638 -102.597 16.5438 -22.6697 18.9033 -18.5866 -79.6158 25.5458 TIMING: 48680 CPU: 152.533, 0.00307223/step Wall: 152.533, 0.00307223/step, 0.385155 hours remaining, 233.359375 MB of memory in use. ENERGY: 48680 3981.5644 20650.4554 14916.9057 256.2524 -202554.3506 2732.8287 127.7886 0.0000 52120.1271 -107768.4285 299.5351 -159888.5556 -107401.2714 299.5824 -163.8915 -140.6227 765459.4725 -7.2493 -7.4220 PRESSURE: 48720 -253.128 14.8165 187.674 -37.2623 -66.0668 205.885 266.441 195.104 -71.6369 GPRESSURE: 48720 -213.326 -126.585 218.601 118.322 -123.264 210.06 192.755 56.3004 20.5272 PRESSAVG: 48720 -30.1989 -26.9267 -6.92943 -66.7264 42.102 -84.0454 85.4635 -126.751 -25.3909 GPRESSAVG: 48720 -26.7782 -11.4169 -12.7226 -63.1122 36.1946 -90.0328 89.9085 -127.58 -21.5364 TIMING: 48720 CPU: 152.656, 0.00307109/step Wall: 152.656, 0.00307109/step, 0.384979 hours remaining, 233.359375 MB of memory in use. ENERGY: 48720 3971.8000 20519.8539 14884.4200 261.8335 -202266.6067 2677.6004 108.8527 0.0000 52182.7689 -107659.4774 299.8951 -159842.2463 -107295.1898 299.5996 -130.2771 -105.3540 766205.7424 -4.4959 -4.0400 PRESSURE: 48760 202.121 35.5308 -127.094 -20.264 -190.517 -361.4 -105.605 -335.063 307.999 GPRESSURE: 48760 233.637 81.308 -107.185 94.5558 -123.04 -323.258 -61.5543 -177.52 297.597 PRESSAVG: 48760 -34.1234 47.209 33.3671 -6.20323 85.3044 -98.6382 70.498 -71.4459 43.8161 GPRESSAVG: 48760 -40.9225 38.4283 24.6324 -7.02807 90.9713 -89.0151 69.6672 -66.1812 42.8536 TIMING: 48760 CPU: 152.779, 0.00307939/step Wall: 152.779, 0.00307939/step, 0.385984 hours remaining, 233.359375 MB of memory in use. ENERGY: 48760 4053.8183 20470.6217 14908.4645 275.3293 -202476.5777 2872.9963 115.0926 0.0000 52257.6903 -107522.5647 300.3257 -159780.2550 -107159.6943 299.9949 106.5344 136.0645 765654.4569 31.6657 30.9675 PRESSURE: 48800 -226.262 186.532 53.5601 137.255 4.02133 40.3508 118.681 46.76 -307.08 GPRESSURE: 48800 -172.441 186.587 25.5683 191.551 56.4842 71.1807 256.417 19.3467 -313.808 PRESSAVG: 48800 8.07953 29.4865 -48.3019 -23.3307 22.9099 71.6543 3.33075 80.3865 -35.6406 GPRESSAVG: 48800 16.2161 41.7383 -30.4483 -31.4965 19.5365 72.3933 2.39838 66.6262 -37.8734 TIMING: 48800 CPU: 152.903, 0.00309337/step Wall: 152.903, 0.00309337/step, 0.387703 hours remaining, 233.359375 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: 48800 3960.6341 20542.2683 15013.9585 260.1593 -202684.5947 2813.1483 109.2668 0.0000 52532.8725 -107452.2870 301.9071 -159985.1595 -107084.4716 300.2544 -176.4400 -143.2550 765786.7975 -1.5504 -0.7069 PRESSURE: 48840 -517.743 -27.4296 -120.414 -56.2669 28.7765 126.902 -33.4635 53.4915 -441.95 GPRESSURE: 48840 -455.375 12.6217 -190.883 -154.781 17.9196 66.5286 -92.606 40.1346 -391.816 PRESSAVG: 48840 -36.3641 47.9568 -17.5668 12.5739 51.3991 13.2202 58.1441 -19.7399 -46.8324 GPRESSAVG: 48840 -36.5144 40.8132 -26.7592 13.4394 48.0141 6.58493 51.4237 -9.48402 -45.3424 TIMING: 48840 CPU: 153.026, 0.00309533/step Wall: 153.026, 0.00309533/step, 0.387914 hours remaining, 233.359375 MB of memory in use. ENERGY: 48840 4020.8631 20583.8113 14885.0936 234.0814 -202092.7435 2586.5494 118.4256 0.0000 52256.6609 -107407.2582 300.3197 -159663.9191 -107042.6386 301.0680 -310.3055 -276.4238 767421.8761 -10.5991 -11.2809 PRESSURE: 48880 -38.9039 31.7698 -235.609 34.6543 -190.024 122.696 -134.515 11.6714 -14.067 GPRESSURE: 48880 -52.3767 132.199 -211.131 79.1523 -149.055 156.477 -149.741 17.03 35.0311 PRESSAVG: 48880 -129.703 41.5268 -114.568 32.1775 59.6982 99.1198 -10.4951 -2.34942 -27.5489 GPRESSAVG: 48880 -127.316 36.4871 -112.967 47.1684 56.2419 104.097 2.56378 -8.73991 -26.7243 TIMING: 48880 CPU: 153.151, 0.00311423/step Wall: 153.151, 0.00311423/step, 0.390247 hours remaining, 233.359375 MB of memory in use. ENERGY: 48880 4116.5078 20535.0942 14999.3426 232.6357 -202195.8724 2822.3288 121.4567 0.0000 51842.9889 -107525.5176 297.9424 -159368.5065 -107175.1410 300.0471 -80.9982 -55.4670 768016.9043 -32.5181 -32.5994 PRESSURE: 48920 -296.001 28.6252 53.2716 34.4263 -224.472 110.539 109.734 8.91956 19.346 GPRESSURE: 48920 -249.248 -42.8382 -50.6429 -123.882 -150.663 136.978 100.953 -56.7084 -33.8039 PRESSAVG: 48920 2.18944 21.1779 -42.7609 30.3066 36.0226 -86.9719 28.1486 -197.211 -23.0063 GPRESSAVG: 48920 -3.23095 20.1728 -42.5116 21.7222 39.3885 -89.2017 25.6316 -186.735 -21.7464 TIMING: 48920 CPU: 153.275, 0.00310491/step Wall: 153.275, 0.00310491/step, 0.389045 hours remaining, 233.359375 MB of memory in use. ENERGY: 48920 4047.8010 20689.6257 14906.8891 263.5333 -202553.0252 2833.9965 115.4042 0.0000 52179.3822 -107516.3933 299.8756 -159695.7755 -107162.9512 299.7586 -167.0424 -144.5717 767911.4649 5.0686 4.8037 PRESSURE: 48960 -83.0097 80.5488 -148.363 47.5398 -264.045 26.7037 -154.781 -24.6012 -221.516 GPRESSURE: 48960 -65.3706 105.227 -93.4151 166.35 -238.509 -0.0928072 -53.8968 -78.2358 -191.043 PRESSAVG: 48960 -5.40559 -26.7395 -60.0911 -32.9613 -0.401254 106.359 -26.9749 32.2816 -25.1734 GPRESSAVG: 48960 0.229964 -23.4395 -63.0067 -28.5265 -8.14573 100.66 -30.5389 20.8938 -24.188 TIMING: 48960 CPU: 153.399, 0.00309909/step Wall: 153.399, 0.00309909/step, 0.388281 hours remaining, 233.359375 MB of memory in use. ENERGY: 48960 3982.9390 20522.2573 14958.2161 254.7519 -202766.4487 3081.6080 104.1914 0.0000 52340.7488 -107521.7362 300.8030 -159862.4850 -107166.2814 300.4773 -189.5235 -164.9741 766729.6430 -10.3267 -10.7013 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49000 257.673 0.161183 94.843 -35.0747 200.572 93.4992 78.4911 85.6839 83.8691 GPRESSURE: 49000 211.441 59.1044 -25.8059 -29.2793 317.786 146.511 69.2881 76.3665 91.2637 PRESSAVG: 49000 -34.4573 93.59 -12.4176 52.8448 28.0803 -0.928333 -29.5597 -38.2641 102.066 GPRESSAVG: 49000 -38.0317 94.318 -15.1033 54.2785 40.96 8.12886 -29.6395 -34.8219 91.7238 TIMING: 49000 CPU: 153.581, 0.00453407/step Wall: 153.581, 0.00453407/step, 0.568018 hours remaining, 233.359375 MB of memory in use. ENERGY: 49000 3952.7560 20527.5022 14968.2113 255.7155 -202570.4011 2961.4124 111.5017 0.0000 52310.1814 -107483.1206 300.6273 -159793.3020 -107129.4495 300.3979 180.7048 206.8303 766347.1699 31.8963 31.5507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 PRESSURE: 49040 -222.196 -25.7732 -96.2098 -51.9704 341.246 15.2768 -145.364 82.6588 -50.9778 GPRESSURE: 49040 -181.473 -22.743 -71.3521 54.1904 263.896 7.66057 26.5967 -116.22 75.3944 PRESSAVG: 49040 -45.1609 154.175 19.9016 120.299 105.028 -80.7848 1.12671 -36.2717 -51.8929 GPRESSAVG: 49040 -42.2771 152.462 23.3119 108.606 96.7695 -88.1036 3.41449 -37.2336 -43.4793 TIMING: 49040 CPU: 153.706, 0.00314528/step Wall: 153.706, 0.00314528/step, 0.393998 hours remaining, 233.359375 MB of memory in use. ENERGY: 49040 4059.9367 20483.0748 14948.7894 263.1329 -202759.3765 3150.9034 113.3293 0.0000 52146.9716 -107593.2385 299.6894 -159740.2101 -107231.1633 300.2910 22.6909 52.6056 765239.4773 2.6582 3.6711 PRESSURE: 49080 -66.6862 98.6895 169.038 116.477 -94.8759 -129.885 8.51455 -41.8838 -271.241 GPRESSURE: 49080 -55.2014 80.1678 166.014 172.383 -49.0284 -107.868 74.0364 18.1653 -262.546 PRESSAVG: 49080 -26.9993 -76.3368 77.4369 -85.7984 70.0914 5.44037 -36.2805 65.6996 9.1979 GPRESSAVG: 49080 -27.5455 -71.333 75.9549 -79.3928 69.6369 6.61153 -35.9184 83.7022 8.58647 TIMING: 49080 CPU: 153.83, 0.0030926/step Wall: 153.83, 0.0030926/step, 0.387366 hours remaining, 233.359375 MB of memory in use. ENERGY: 49080 3960.7405 20551.0485 14981.8418 245.2941 -202118.2595 2801.2512 118.3247 0.0000 51855.5746 -107604.1841 298.0147 -159459.7588 -107247.3305 299.5063 -144.2676 -122.2585 767791.4382 17.4300 16.8926 PRESSURE: 49120 -322.219 265.799 -6.86163 290.429 310.525 87.7745 -172.946 166.949 -514.011 GPRESSURE: 49120 -298.421 77.2641 -54.611 316.245 274.51 77.6232 -295.427 216.323 -417.355 PRESSAVG: 49120 -146.755 93.1197 58.3603 122.93 138.026 -13.806 -103.361 75.1878 -32.4505 GPRESSAVG: 49120 -143.039 80.4747 58.0947 124.246 139.835 -19.7572 -108.768 59.6605 -36.0711 TIMING: 49120 CPU: 153.955, 0.00311931/step Wall: 153.955, 0.00311931/step, 0.390677 hours remaining, 233.359375 MB of memory in use. ENERGY: 49120 4039.0752 20694.5581 14913.6256 269.4749 -202681.0810 2955.4321 121.6481 0.0000 52150.0538 -107537.2132 299.7071 -159687.2671 -107187.4728 299.8374 -175.2347 -147.0891 766624.3984 -13.7263 -13.0917 PRESSURE: 49160 226.768 -53.5927 316.008 -29.9565 21.0422 235.748 234.224 302.034 407.236 GPRESSURE: 49160 197.361 -71.5893 334.502 11.0802 188.848 105.304 237.913 370.2 357.065 PRESSAVG: 49160 12.9051 57.484 153.197 77.2203 -36.7246 47.893 29.2335 115.129 32.7838 GPRESSAVG: 49160 6.75516 59.0149 149.166 77.643 -30.1989 58.438 40.0815 114.526 31.8831 TIMING: 49160 CPU: 154.079, 0.0031128/step Wall: 154.079, 0.00311279/step, 0.389826 hours remaining, 233.359375 MB of memory in use. ENERGY: 49160 4000.8349 20373.4878 15005.6600 239.2065 -202314.7741 3028.2284 117.3269 0.0000 51900.8824 -107649.1473 298.2751 -159550.0297 -107295.0702 299.3869 218.3490 247.7580 767133.9419 2.9881 2.8131 PRESSURE: 49200 226.422 198.195 313.217 216.573 120.298 -5.56774 302.345 56.6808 88.2114 GPRESSURE: 49200 244.419 176.498 268.275 133.628 147.402 -5.15098 211.949 -43.6626 124.302 PRESSAVG: 49200 -48.7351 -0.0481513 132.311 22.1721 23.1087 33.1967 84.3535 98.7368 -48.9488 GPRESSAVG: 49200 -46.277 8.42139 139.306 10.3996 13.6617 31.2872 66.438 97.0195 -41.4945 TIMING: 49200 CPU: 154.204, 0.00310876/step Wall: 154.204, 0.00310876/step, 0.389286 hours remaining, 233.359375 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: 49200 4023.9335 20562.4107 14940.5894 244.1265 -202521.8820 2905.8091 114.2887 0.0000 52083.6861 -107647.0379 299.3257 -159730.7240 -107302.3704 299.3145 144.9770 172.0411 767912.4260 -24.8584 -24.7033 PRESSURE: 49240 219.233 45.6868 -162.212 62.3715 -27.2649 -156.372 -136.523 -98.6814 223.15 GPRESSURE: 49240 222.123 31.5074 -195.417 116.161 27.4755 -159.876 -26.8152 -38.5058 219.989 PRESSAVG: 49240 44.7335 -8.0582 55.992 12.0843 129.712 -102.788 75.7954 -42.579 69.7593 GPRESSAVG: 49240 46.4313 -8.67743 57.2503 24.6735 134.519 -105.827 82.7465 -29.5318 63.0468 TIMING: 49240 CPU: 154.328, 0.00309816/step Wall: 154.328, 0.00309816/step, 0.387924 hours remaining, 233.359375 MB of memory in use. ENERGY: 49240 4027.4940 20552.7537 14903.5868 243.4930 -202726.5705 3136.1557 113.9376 0.0000 52132.1015 -107617.0483 299.6039 -159749.1498 -107260.0487 299.6048 138.3728 156.5293 768317.8474 81.4017 81.3323 PRESSURE: 49280 -246.542 53.0549 43.1952 41.2226 10.7574 2.77554 82.8966 31.9361 429.911 GPRESSURE: 49280 -97.9615 33.588 14.5504 35.578 35.8327 27.3678 159.218 -36.7772 352.82 PRESSAVG: 49280 -56.5248 53.9628 24.7009 58.2658 -9.83739 -73.3337 54.3094 -30.8604 -44.8531 GPRESSAVG: 49280 -52.7999 45.1596 20.7801 53.3978 -13.0234 -79.413 64.1776 -35.3038 -42.7127 TIMING: 49280 CPU: 154.452, 0.00311936/step Wall: 154.452, 0.00311936/step, 0.390544 hours remaining, 233.359375 MB of memory in use. ENERGY: 49280 3959.2014 20548.3795 14921.5418 241.0486 -202136.6046 2736.4262 115.3980 0.0000 52119.5786 -107495.0305 299.5319 -159614.6091 -107140.7451 299.4825 64.7087 96.8970 769216.8467 -37.0718 -36.1787 PRESSURE: 49320 -161.868 -238.115 42.8424 -239.12 -287.937 -74.8946 16.9396 -91.8812 -56.7188 GPRESSURE: 49320 -96.5713 -241.965 11.1924 -228.118 -272.07 -68.6727 90.3734 -11.5126 -76.7659 PRESSAVG: 49320 4.33574 -59.8093 90.04 -68.3826 86.1167 -5.39095 95.2113 5.1581 -9.34848 GPRESSAVG: 49320 -0.668885 -42.0089 90.8708 -69.167 86.5327 2.47321 85.6979 5.85813 -6.72754 TIMING: 49320 CPU: 154.578, 0.0031352/step Wall: 154.578, 0.0031352/step, 0.392493 hours remaining, 233.359375 MB of memory in use. ENERGY: 49320 4037.0968 20610.1704 14983.0791 237.8845 -202350.4135 2740.8955 112.3914 0.0000 52159.0755 -107469.8203 299.7589 -159628.8958 -107102.0709 299.1965 -168.8411 -148.4690 767587.4717 27.0347 26.3787 PRESSURE: 49360 78.1634 43.0676 417.232 38.5847 -142.729 272.319 355.555 212.654 155.178 GPRESSURE: 49360 172.447 70.4663 336.28 -30.4025 -145.559 282.786 207.119 75.6733 147.83 PRESSAVG: 49360 -14.9336 71.8248 47.3732 67.3867 -160.532 -65.3148 1.67986 -107.9 -29.5306 GPRESSAVG: 49360 -16.6152 56.4524 51.0518 63.8718 -156.538 -63.085 11.524 -112.142 -30.4029 TIMING: 49360 CPU: 154.701, 0.00308244/step Wall: 154.701, 0.00308244/step, 0.385852 hours remaining, 233.359375 MB of memory in use. ENERGY: 49360 4017.5019 20523.4167 14961.9514 250.9918 -202200.5561 2782.2155 112.8297 0.0000 52001.2576 -107550.3914 298.8519 -159551.6490 -107179.8490 298.7391 30.2040 58.2394 768143.2584 -68.3320 -67.8519 PRESSURE: 49400 -328.138 167.172 -345.476 178.836 528.932 -16.6389 -406.87 -75.4685 76.638 GPRESSURE: 49400 -216.062 5.8844 -227.595 325.374 479.753 47.2656 -211.955 -70.789 56.5174 PRESSAVG: 49400 25.5037 -4.93501 82.8629 2.99667 -18.082 111.166 12.3369 60.5981 22.3336 GPRESSAVG: 49400 22.5402 -1.57816 84.4033 8.48532 -19.2935 115.296 3.12973 67.0337 25.6709 TIMING: 49400 CPU: 154.826, 0.00311261/step Wall: 154.826, 0.00311261/step, 0.389595 hours remaining, 233.359375 MB of memory in use. ENERGY: 49400 3973.0704 20511.4816 14938.1020 255.4414 -202658.3276 2990.7284 106.1158 0.0000 52436.1492 -107447.2389 301.3513 -159883.3880 -107093.6109 299.6801 92.4776 106.7362 766378.6483 9.9184 9.6392 PRESSURE: 49440 -468.883 -81.4473 184.965 -61.369 -199.018 276.789 175.775 250.29 -176.281 GPRESSURE: 49440 -510.699 -189.329 180.252 11.6591 -108.364 307.602 19.8852 213.823 -126.631 PRESSAVG: 49440 20.4839 -29.1491 -23.2779 -12.3915 3.82706 19.8977 -54.4697 -24.4763 -32.0278 GPRESSAVG: 49440 22.9322 -30.3542 -27.3325 -13.551 3.24316 9.16398 -60.9877 -24.1893 -32.446 TIMING: 49440 CPU: 154.949, 0.00308094/step Wall: 154.949, 0.00308094/step, 0.385597 hours remaining, 233.359375 MB of memory in use. ENERGY: 49440 4018.1248 20453.9512 14914.7405 264.1397 -202181.6217 2934.1463 105.9810 0.0000 52098.0235 -107392.5147 299.4081 -159490.5382 -107039.6287 300.4789 -281.3941 -248.5646 768422.2315 -2.5723 -2.0902 PRESSURE: 49480 -173.662 72.9353 32.6728 70.0359 -127.995 -250.34 39.2855 -233.174 -227.391 GPRESSURE: 49480 -185.442 -25.3284 88.5016 123.955 -139.173 -225.317 -37.2155 -234.208 -141.336 PRESSAVG: 49480 -44.9129 -38.8366 -83.2185 -38.6877 -46.5919 123.204 -82.9223 114.718 -50.9392 GPRESSAVG: 49480 -46.9049 -34.1478 -78.5015 -36.8921 -39.9526 128.179 -78.8401 103.702 -56.0901 TIMING: 49480 CPU: 155.072, 0.00307035/step Wall: 155.072, 0.00307035/step, 0.384237 hours remaining, 233.359375 MB of memory in use. ENERGY: 49480 4033.3836 20467.6491 14880.4830 232.5444 -202292.5748 2909.7977 112.4558 0.0000 52256.5711 -107399.6902 300.3192 -159656.2613 -107042.1919 300.0698 -176.3494 -155.3167 768988.3611 -47.4813 -47.6492 PRESSURE: 49520 -427.056 20.8698 -326.457 32.9127 -412.834 46.2311 -303.724 135.934 -69.516 GPRESSURE: 49520 -287.871 -55.5752 -318.711 77.8357 -407.576 25.2631 -79.1836 79.998 -124.264 PRESSAVG: 49520 -56.4506 59.6853 -15.4763 66.9013 -48.95 -38.6984 -1.25394 16.5449 19.3339 GPRESSAVG: 49520 -49.3374 47.6954 -17.2058 68.8436 -52.6174 -36.6149 3.47533 29.3266 16.875 TIMING: 49520 CPU: 155.196, 0.00311005/step Wall: 155.196, 0.00311005/step, 0.389171 hours remaining, 233.359375 MB of memory in use. ENERGY: 49520 4056.6125 20544.6399 14944.2185 248.3800 -202457.8601 2891.2613 117.6042 0.0000 52161.1989 -107493.9447 299.7711 -159655.1437 -107128.8099 299.9586 -303.1352 -273.2369 768767.7139 -28.6889 -28.3599 PRESSURE: 49560 -165.998 30.3012 -63.1193 33.1525 -63.8664 -117.459 30.919 -22.5889 -351.404 GPRESSURE: 49560 -122.028 20.8477 -44.7903 12.0819 -29.8967 -167.736 -11.5378 -66.5771 -361.297 PRESSAVG: 49560 -60.0582 -61.8499 -181.259 -50.7236 -18.4857 -17.757 -118.177 71.1228 -41.1197 GPRESSAVG: 49560 -62.7561 -47.3015 -186.815 -58.5456 -17.2637 -21.0031 -129.389 57.7075 -37.8171 TIMING: 49560 CPU: 155.32, 0.00309494/step Wall: 155.32, 0.00309493/step, 0.387245 hours remaining, 233.359375 MB of memory in use. ENERGY: 49560 4026.8347 20685.0463 14890.2363 241.1869 -202935.3469 2985.4740 114.5189 0.0000 52332.4135 -107659.6362 300.7551 -159992.0497 -107295.5992 299.8325 -193.7562 -171.0740 767166.2290 -39.8878 -39.2790 PRESSURE: 49600 -25.8071 -65.7151 -339.323 -87.8519 -90.6267 -286.877 -260.522 -217.319 315.441 GPRESSURE: 49600 34.7434 -50.4669 -343.884 -111.184 -38.5248 -270.496 -281.862 -84.9568 282.881 PRESSAVG: 49600 -37.8372 -61.4936 -184.933 -76.1294 122.856 -133.727 -96.8415 -52.7068 8.39035 GPRESSAVG: 49600 -38.2448 -62.504 -185.782 -71.3779 119.999 -131.05 -84.3196 -35.8759 12.4513 TIMING: 49600 CPU: 155.444, 0.00309375/step Wall: 155.444, 0.00309375/step, 0.387062 hours remaining, 233.359375 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: 49600 4015.3939 20554.9908 14868.7978 245.7077 -202639.8632 2947.3894 121.3999 0.0000 52160.8719 -107725.3118 299.7692 -159886.1837 -107367.9507 300.1563 66.3358 93.0332 767070.1030 31.1363 31.4018 PRESSURE: 49640 357.867 41.7418 72.2556 11.4098 146.841 -38.9672 155.776 -3.90556 -237.204 GPRESSURE: 49640 319.371 83.7075 18.9086 -2.89519 200.648 -8.08016 118.691 -118.76 -163.739 PRESSAVG: 49640 -97.2791 34.9715 -60.3126 12.3052 -47.0082 -103.895 22.2809 -47.2779 10.1883 GPRESSAVG: 49640 -96.515 26.7158 -52.0801 13.0928 -47.3207 -107.641 15.2472 -56.4094 9.7138 TIMING: 49640 CPU: 155.568, 0.00310777/step Wall: 155.568, 0.00310777/step, 0.388782 hours remaining, 233.359375 MB of memory in use. ENERGY: 49640 3954.3414 20408.6098 14874.8063 251.0380 -202693.1029 3174.2287 112.8304 0.0000 52039.6609 -107877.5874 299.0726 -159917.2483 -107509.8981 298.8158 89.1679 118.7599 766808.7357 -44.6997 -44.7073 PRESSURE: 49680 58.4885 -180.031 11.0743 -222.988 110.757 -125.821 45.0606 -187.291 411.837 GPRESSURE: 49680 158.326 -187.829 120.396 -296.495 140.147 -43.0167 59.276 -290.837 351.335 PRESSAVG: 49680 8.41693 -55.7801 13.9041 -95.7878 33.6927 4.1252 68.2595 -15.2579 -6.49205 GPRESSAVG: 49680 6.82672 -52.9971 15.8695 -98.771 38.2103 14.848 73.8566 -23.4794 -10.56 TIMING: 49680 CPU: 155.691, 0.003084/step Wall: 155.691, 0.00308399/step, 0.385773 hours remaining, 233.359375 MB of memory in use. ENERGY: 49680 3983.1425 20501.9071 14847.2535 260.4399 -203177.3445 3545.1352 121.5501 0.0000 52096.9600 -107820.9561 299.4019 -159917.9161 -107451.3631 299.6251 193.6940 216.6026 766902.2124 11.8725 11.4923 PRESSURE: 49720 -18.8087 301.982 25.3131 295.788 -339.257 75.9389 14.7468 -11.3165 139.495 GPRESSURE: 49720 -16.5451 344.61 -42.2574 227.647 -270.496 130.441 42.5217 -27.6735 159.635 PRESSAVG: 49720 117.516 98.2363 108.243 73.4184 -9.8523 29.3009 118.488 -48.0678 18.2894 GPRESSAVG: 49720 119.508 102.482 98.0162 66.5553 -16.3063 26.0903 115.553 -43.8194 21.2471 TIMING: 49720 CPU: 155.814, 0.00306356/step Wall: 155.814, 0.00306356/step, 0.383184 hours remaining, 233.359375 MB of memory in use. ENERGY: 49720 3948.6490 20514.4059 14924.2041 237.2814 -202717.0064 3105.4971 112.3989 0.0000 52079.6656 -107794.9045 299.3026 -159874.5701 -107434.1336 299.4138 -72.8570 -42.4687 767196.7078 41.9842 41.4828 PRESSURE: 49760 -24.153 -9.16643 -324.569 -7.65388 -271.016 -43.3535 -321.655 -112.081 -258.49 GPRESSURE: 49760 -29.7744 5.26812 -340.679 65.7653 -310.045 -46.0038 -130.308 -9.18855 -163.524 PRESSAVG: 49760 76.7541 -32.9625 25.2455 -27.9097 -71.1568 139.062 25.0095 70.0147 -23.7895 GPRESSAVG: 49760 77.4865 -32.8228 33.39 -17.1077 -70.2694 132.401 26.2166 74.1424 -25.86 TIMING: 49760 CPU: 155.937, 0.00308721/step Wall: 155.937, 0.00308721/step, 0.386107 hours remaining, 233.359375 MB of memory in use. ENERGY: 49760 4074.9274 20438.7845 14859.3182 251.9514 -202638.8637 2930.8493 110.1214 0.0000 52138.5825 -107834.3289 299.6412 -159972.9114 -107461.2693 299.1291 -184.5532 -167.7811 767840.1660 -6.0641 -6.2143 PRESSURE: 49800 -616.921 255.68 221.365 258.6 47.0322 -81.2441 257.515 -173.396 -168.473 GPRESSURE: 49800 -477.38 264.205 227.285 294.341 31.2273 -42.6003 120.49 -208.925 -192.372 PRESSAVG: 49800 -16.8129 97.5794 46.3767 96.916 -45.3029 59.2754 72.4932 -28.6918 28.2507 GPRESSAVG: 49800 -18.5699 87.0556 41.4572 96.897 -47.7138 57.9383 63.7239 -21.154 32.9935 TIMING: 49800 CPU: 156.061, 0.00309896/step Wall: 156.061, 0.00309896/step, 0.387542 hours remaining, 233.359375 MB of memory in use. ENERGY: 49800 3988.4057 20467.6202 14898.4952 230.1195 -202479.5309 2682.0808 118.4374 0.0000 52168.8461 -107925.5261 299.8151 -160094.3722 -107559.4854 298.8011 -246.1204 -212.8415 767628.7867 -11.2883 -11.0967 PRESSURE: 49840 10.2574 -191.769 -98.1318 -218.367 81.5085 -53.2136 -105.425 -117.586 361.679 GPRESSURE: 49840 73.9352 -93.5423 -112.449 -230.418 82.0148 -40.6177 -139.164 -80.4607 362.489 PRESSAVG: 49840 -35.8748 66.5013 -35.82 58.3003 31.9326 65.4337 -21.3882 -13.9721 4.22324 GPRESSAVG: 49840 -35.627 74.7894 -30.3036 59.1287 38.9975 66.8981 -20.1008 -19.436 -3.22545 TIMING: 49840 CPU: 156.184, 0.00307764/step Wall: 156.184, 0.00307763/step, 0.38484 hours remaining, 233.359375 MB of memory in use. ENERGY: 49840 3944.3614 20464.1697 14984.9700 256.6052 -202377.3326 2900.3092 109.5058 0.0000 51732.6230 -107984.7883 297.3081 -159717.4113 -107624.7480 298.8938 151.1484 172.8131 766023.0236 0.0937 0.0484 PRESSURE: 49880 21.0267 -86.0462 143.282 -124.044 40.9079 33.0559 131.708 1.24422 -703.788 GPRESSURE: 49880 41.2058 -168.661 181.088 -20.9888 28.5203 73.6971 22.0492 -48.4197 -603.832 PRESSAVG: 49880 -9.45783 32.6744 25.7476 6.43676 -65.8584 12.1735 15.3128 -37.7118 -14.9504 GPRESSAVG: 49880 -13.6976 34.6741 28.9837 6.25285 -73.7942 17.0773 16.3612 -36.2241 -3.86426 TIMING: 49880 CPU: 156.308, 0.00308029/step Wall: 156.308, 0.00308029/step, 0.38514 hours remaining, 233.359375 MB of memory in use. ENERGY: 49880 3972.2923 20526.2946 14955.5649 237.7472 -202671.2895 2831.0675 118.0645 0.0000 52010.0026 -108020.2560 298.9022 -160030.2585 -107660.5698 298.5786 -213.9511 -178.0354 765584.0466 -30.0889 -30.4520 PRESSURE: 49920 266.711 127.377 238.304 79.4461 99.7344 -5.96435 203.975 1.39561 192.281 GPRESSURE: 49920 224.996 190.985 262.779 -45.6524 123.019 60.2877 216.252 4.90943 269.961 PRESSAVG: 49920 47.4863 54.3592 20.8676 1.95378 188.898 -28.8851 -8.84686 -37.1359 -67.9578 GPRESSAVG: 49920 56.5002 51.3623 14.6558 -4.76408 188.013 -33.7467 -9.80322 -38.652 -75.6541 TIMING: 49920 CPU: 156.433, 0.00312794/step Wall: 156.433, 0.00312794/step, 0.391062 hours remaining, 233.359375 MB of memory in use. ENERGY: 49920 3989.7189 20524.6405 14970.2389 224.6090 -202897.6910 3067.2873 114.9199 0.0000 52046.1394 -107960.1371 299.1099 -160006.2765 -107595.4582 299.5638 186.2421 205.9920 765198.2842 56.1422 56.2864 PRESSURE: 49960 -431.533 -173.513 165.758 -186.124 -144.719 224.106 131.025 222.467 -409.481 GPRESSURE: 49960 -461.422 -173.391 102.582 -168.92 -165.676 95.916 127.089 295.711 -271.975 PRESSAVG: 49960 -4.1304 -25.5763 -10.5994 -58.3023 -99.604 65.8828 -44.5001 70.9606 34.9357 GPRESSAVG: 49960 -11.5635 -25.3544 -12.2995 -56.3908 -98.8422 71.8977 -38.5121 74.4919 41.8855 TIMING: 49960 CPU: 156.556, 0.00309252/step Wall: 156.556, 0.00309253/step, 0.3866 hours remaining, 233.359375 MB of memory in use. ENERGY: 49960 4129.6214 20504.5899 15005.8325 265.8516 -202788.9077 2930.8741 131.1027 0.0000 51951.3998 -107869.6358 298.5654 -159821.0355 -107517.4960 299.6124 -328.5776 -299.6911 765959.3993 -22.9329 -22.8401 PRESSURE: 50000 127.309 -212.229 -20.6963 -186.493 23.1394 -74.9108 -35.0254 -9.08139 164.287 GPRESSURE: 50000 149.733 -121.179 2.42516 -88.4265 45.4691 -139.621 -111.377 -57.7827 207.445 PRESSAVG: 50000 103.295 -48.7803 4.025 -46.2929 -46.3986 42.673 -19.7133 71.0228 65.1714 GPRESSAVG: 50000 106.43 -43.9 13.9268 -46.7038 -39.6235 38.836 -21.5751 63.3018 55.3663 TIMING: 50000 CPU: 156.683, 0.00317051/step Wall: 156.683, 0.00317051/step, 0.396314 hours remaining, 233.359375 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: 50000 3952.3010 20467.7331 14882.2203 252.3117 -202582.1576 2870.4356 125.2059 0.0000 52181.1379 -107850.8122 299.8857 -160031.9501 -107489.3739 299.7499 104.9117 134.2156 765597.7328 40.6893 40.7241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50040 228.955 160.612 -100.475 174.426 -182.764 61.0794 -133.698 77.6147 124.348 GPRESSURE: 50040 265.973 125.176 -95.653 242.619 -196.559 27.4974 -59.4511 22.1591 180.347 PRESSAVG: 50040 117.115 12.2628 -96.2505 33.9684 -37.8852 -2.34242 -124.101 47.1992 -9.29434 GPRESSAVG: 50040 113.3 2.60117 -105.243 44.3449 -39.6003 -7.3731 -124.879 49.4547 -4.04165 TIMING: 50040 CPU: 156.862, 0.00447273/step Wall: 156.862, 0.00447273/step, 0.559042 hours remaining, 233.359375 MB of memory in use. ENERGY: 50040 4034.4016 20463.9421 14959.9717 241.4896 -202447.8359 2824.2586 120.7641 0.0000 51896.4071 -107906.6011 298.2494 -159803.0083 -107559.7008 299.0116 56.8464 83.2538 766201.9684 23.3120 23.2194 PRESSURE: 50080 268.157 -48.1775 253.81 -42.652 -72.6984 220.046 263.163 210.815 296.93 GPRESSURE: 50080 205.69 -129.658 190.905 -7.39878 78.414 231.556 171.442 244.428 286.896 PRESSAVG: 50080 92.1228 26.6595 10.5303 38.0795 -123.634 99.9925 -9.80124 90.4661 -8.831 GPRESSAVG: 50080 99.1135 27.6157 13.7415 33.8601 -129.506 98.0596 -11.6322 93.3148 -11.2183 TIMING: 50080 CPU: 156.987, 0.00311044/step Wall: 156.987, 0.00311044/step, 0.388736 hours remaining, 233.359375 MB of memory in use. ENERGY: 50080 3964.2471 20481.4582 14847.9906 250.4156 -202708.9852 2882.3870 131.9973 0.0000 52195.0355 -107955.4539 299.9656 -160150.4894 -107596.5082 299.4193 164.1296 190.3332 765521.0741 -13.4475 -13.8703 PRESSURE: 50120 -37.628 7.78826 -285.263 -10.6292 138.692 111.343 -237.91 83.1819 -54.8024 GPRESSURE: 50120 5.43374 87.5435 -202.283 46.6324 66.4231 74.6166 -130.301 118.997 63.609 PRESSAVG: 50120 39.1678 -29.79 -94.0971 -27.4909 -90.5007 27.9139 -52.8039 11.8439 50.6228 GPRESSAVG: 50120 35.2878 -32.0202 -102.309 -25.1758 -87.6275 42.2878 -34.517 10.3095 51.7404 TIMING: 50120 CPU: 157.111, 0.00310569/step Wall: 157.111, 0.00310569/step, 0.388108 hours remaining, 233.359375 MB of memory in use. ENERGY: 50120 4016.3964 20322.2633 14931.2230 249.9439 -202745.6833 2930.7825 121.3109 0.0000 52196.2346 -107977.5286 299.9725 -160173.7633 -107607.2890 299.3003 15.4205 45.1553 765864.1476 -0.2367 -0.1998 PRESSURE: 50160 -51.6035 -79.153 3.96789 -154.809 225.62 -93.1927 80.1757 -22.8622 -446.661 GPRESSURE: 50160 19.3311 -47.5873 -81.8595 -122.021 277.069 59.2213 61.0987 -104.959 -485.68 PRESSAVG: 50160 -28.3682 22.6807 -139.47 -26.2921 98.2432 8.82049 -74.7219 31.3632 -34.5934 GPRESSAVG: 50160 -30.3667 31.8257 -125.245 -34.1283 98.278 -3.91274 -86.3688 29.0066 -34.6876 TIMING: 50160 CPU: 157.235, 0.00309638/step Wall: 157.235, 0.00309639/step, 0.386911 hours remaining, 233.359375 MB of memory in use. ENERGY: 50160 3993.8661 20665.8951 14934.3463 234.1645 -202878.2786 2977.3920 123.9981 0.0000 52073.8343 -107874.7822 299.2690 -159948.6165 -107500.5970 299.5118 -90.8815 -63.0932 766204.9261 11.7605 11.0746 PRESSURE: 50200 -127.287 155.493 -262.758 37.6218 -76.8854 -20.4273 -230.132 43.7116 -45.7111 GPRESSURE: 50200 -158.099 139.818 -208.136 -31.8975 10.7063 -11.3952 -271.895 -71.9429 -30.3802 PRESSAVG: 50200 13.5573 54.7965 -107.238 -49.542 39.7227 -78.4468 -38.3212 -7.0702 -11.0302 GPRESSAVG: 50200 12.8112 54.5403 -109.169 -50.0529 43.2511 -79.0261 -37.034 -4.08422 -13.2123 TIMING: 50200 CPU: 157.359, 0.0031053/step Wall: 157.359, 0.00310531/step, 0.387991 hours remaining, 233.359375 MB of memory in use. ENERGY: 50200 3933.9112 20442.0542 14956.4010 242.1033 -202528.5412 2896.8920 113.7295 0.0000 52084.7810 -107858.6690 299.3320 -159943.4500 -107494.3942 299.9638 -83.2944 -59.2577 765666.0660 14.0833 14.2833 PRESSURE: 50240 298.518 200.346 180.596 137.55 -14.3901 -32.3712 156.116 -12.7489 -370.458 GPRESSURE: 50240 266.047 126.154 169.83 144.165 -8.01555 139.63 162.284 21.8039 -269.689 PRESSAVG: 50240 -65.8107 107.782 6.55707 8.61261 77.0397 -76.4142 7.78285 -30.8481 -37.0277 GPRESSAVG: 50240 -64.642 108.476 5.91991 16.7161 73.2183 -71.3627 11.1826 -22.7248 -32.2204 TIMING: 50240 CPU: 157.483, 0.00309289/step Wall: 157.483, 0.00309289/step, 0.386405 hours remaining, 233.359375 MB of memory in use. ENERGY: 50240 3966.1559 20499.4517 14949.5843 244.4150 -202858.2074 3028.1779 114.1601 0.0000 52133.3338 -107922.9287 299.6110 -160056.2625 -107571.4517 299.9687 -28.7768 -3.8859 765227.4647 -8.5996 -7.8814 PRESSURE: 50280 -283.891 144.411 154.322 148.87 179.375 189.606 67.1346 149.93 150.389 GPRESSURE: 50280 -235.671 63.067 165.806 253.798 225.485 141.287 103.332 200.388 116.958 PRESSAVG: 50280 -40.6773 55.7112 66.1294 31.5293 -53.2007 8.25391 -0.768566 2.35761 20.3501 GPRESSAVG: 50280 -38.177 49.828 55.2181 32.4237 -48.8358 1.60488 -4.56606 -3.71998 12.4593 TIMING: 50280 CPU: 157.607, 0.00311087/step Wall: 157.607, 0.00311087/step, 0.388617 hours remaining, 233.359375 MB of memory in use. ENERGY: 50280 3918.2052 20322.1202 14958.0408 246.3660 -202908.4279 3152.9849 125.8687 0.0000 52210.0665 -107974.7754 300.0520 -160184.8420 -107601.7937 299.4221 15.2909 35.5903 764961.1326 -24.5093 -24.8512 PRESSURE: 50320 -192.696 66.8633 -62.2222 103.789 -225.757 -26.1244 -168.579 -72.2703 -100.376 GPRESSURE: 50320 -110.614 4.21563 -71.2226 34.5984 -211.661 -33.7706 -117.277 -51.0512 -124.712 PRESSAVG: 50320 -3.57746 -10.9835 -16.3153 10.0054 10.5503 -21.672 -114.741 -73.4836 55.3549 GPRESSAVG: 50320 -1.18625 -12.39 -16.7449 6.1263 9.34087 -3.69743 -102.613 -76.1668 55.8885 TIMING: 50320 CPU: 157.731, 0.00309302/step Wall: 157.731, 0.00309302/step, 0.386352 hours remaining, 233.359375 MB of memory in use. ENERGY: 50320 3956.5272 20454.1974 14891.5590 251.8569 -202558.6961 2757.0575 126.5663 0.0000 52103.5701 -108017.3616 299.4399 -160120.9317 -107660.5585 299.2789 -172.9433 -148.9956 765629.8243 20.7759 21.3477 PRESSURE: 50360 -125.146 118.359 477.344 150.243 -329.833 -47.2122 315.266 -46.4819 -480.325 GPRESSURE: 50360 -143.163 165.999 445.398 82.0531 -287.566 -89.0639 308.589 -70.3106 -414.56 PRESSAVG: 50360 42.2265 86.4557 101.083 127.407 33.8023 57.0638 -23.1245 26.6407 -26.5383 GPRESSAVG: 50360 42.0638 93.452 102.197 122.889 25.7051 41.4221 -35.112 26.4453 -19.3459 TIMING: 50360 CPU: 157.854, 0.00309347/step Wall: 157.854, 0.00309347/step, 0.386374 hours remaining, 233.359375 MB of memory in use. ENERGY: 50360 4069.2211 20396.2993 14943.1581 245.2730 -202543.1873 2654.1922 123.7955 0.0000 52129.6979 -107981.5502 299.5901 -160111.2480 -107614.3484 299.6443 -311.7679 -281.7633 766717.3413 16.4968 16.1410 PRESSURE: 50400 -5.32977 24.1289 108.668 39.5298 -241.265 -155.221 -21.0321 -95.7573 237.898 GPRESSURE: 50400 64.7004 87.8217 164.563 12.5551 -168.05 -208.388 80.7099 -121.362 176.596 PRESSAVG: 50400 -9.04602 57.0213 176.583 76.1612 -99.6442 -74.7053 21.0567 -45.7858 3.6952 GPRESSAVG: 50400 -12.2053 58.1772 177.379 71.7635 -88.7482 -73.9063 26.7467 -39.6689 -2.50464 TIMING: 50400 CPU: 157.978, 0.00308735/step Wall: 157.978, 0.00308735/step, 0.385576 hours remaining, 233.359375 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: 50400 3989.4691 20434.9394 14918.3763 229.3401 -202575.8855 2861.6933 112.0677 0.0000 52061.7431 -107968.2564 299.1996 -160029.9995 -107603.5164 298.6891 -2.8989 24.4155 766754.3560 -34.9983 -34.4861 PRESSURE: 50440 -96.0837 145.365 457.375 140.03 236.392 -244.567 365.908 -97.6435 -71.043 GPRESSURE: 50440 9.27114 137.009 433.441 89.4422 112.003 -212.346 370.009 -36.0402 22.9341 PRESSAVG: 50440 -7.49288 82.9854 331.873 91.8011 16.7788 -217.728 216.319 -103.026 -4.16018 GPRESSAVG: 50440 -0.982707 80.9472 337.742 102.17 6.96069 -223.584 206.647 -104.396 -1.05152 TIMING: 50440 CPU: 158.102, 0.00311231/step Wall: 158.102, 0.00311231/step, 0.388659 hours remaining, 233.359375 MB of memory in use. ENERGY: 50440 4010.5082 20531.8713 14978.0008 236.0221 -202527.8122 2897.5380 115.7194 0.0000 51731.9598 -108026.1927 297.3043 -159758.1524 -107678.1086 298.3734 23.0884 48.0694 766420.4057 1.7086 1.6422 PRESSURE: 50480 374.92 -158.204 50.0151 -149.892 -143.88 63.8463 24.0986 140.35 16.5831 GPRESSURE: 50480 469.006 -170.374 58.5308 -184.23 -94.5121 5.54584 69.6259 226.62 -37.0286 PRESSAVG: 50480 95.2418 -71.1167 121.508 -74.6986 -43.5483 -157.513 63.6122 -42.8099 -59.8772 GPRESSAVG: 50480 92.092 -68.4558 118.558 -82.1419 -36.2414 -143.367 71.3145 -48.6935 -62.1793 TIMING: 50480 CPU: 158.227, 0.00310359/step Wall: 158.227, 0.00310359/step, 0.387535 hours remaining, 233.359375 MB of memory in use. ENERGY: 50480 3978.2951 20297.7415 14961.1508 255.0429 -202840.3196 3200.4214 121.3663 0.0000 51961.7596 -108064.5420 298.6249 -160026.3016 -107697.4673 298.8454 82.5411 112.4884 766275.3555 -2.7279 -2.1096 PRESSURE: 50520 139.437 -13.5588 216.062 -9.19448 -80.9149 -234.822 303.134 -218.83 -310.293 GPRESSURE: 50520 -3.88271 131.743 222.833 -54.5888 11.5851 -211.519 199.329 -237.595 -199.889 PRESSAVG: 50520 117.735 -25.9066 190.009 -18.2436 -81.6013 3.27993 227.134 39.1939 48.3485 GPRESSAVG: 50520 110.945 -29.07 189.819 -15.3428 -76.5076 -4.03863 213.763 37.9021 48.9408 TIMING: 50520 CPU: 158.351, 0.0031109/step Wall: 158.351, 0.00311091/step, 0.388414 hours remaining, 233.359375 MB of memory in use. ENERGY: 50520 3994.6881 20389.5870 14942.0615 244.4740 -202845.5712 2903.1761 112.1185 0.0000 52093.8544 -108165.6114 299.3841 -160259.4658 -107797.4369 298.9177 -83.9237 -64.0623 766006.7792 28.1608 27.7926 PRESSURE: 50560 -92.1199 -16.0316 241.901 -24.1002 124.065 -53.2082 287.412 -101.109 -14.9583 GPRESSURE: 50560 -44.8722 11.2116 268.946 -55.7912 140.133 26.1163 327.144 -100.784 25.4506 PRESSAVG: 50560 27.7516 -59.2677 -47.8904 -60.2448 3.48221 0.899796 22.7003 -12.7536 -87.6345 GPRESSAVG: 50560 27.5132 -58.0788 -49.0549 -65.2475 -2.63471 -0.479338 37.304 -5.54928 -80.6904 TIMING: 50560 CPU: 158.475, 0.00310313/step Wall: 158.475, 0.00310313/step, 0.387409 hours remaining, 233.359375 MB of memory in use. ENERGY: 50560 3973.5270 20286.0083 15009.0941 250.0950 -202774.0585 2828.0931 119.2456 0.0000 52107.9272 -108200.0683 299.4650 -160307.9955 -107840.1564 299.0520 5.6621 40.2371 765897.6785 -18.8002 -18.6040 PRESSURE: 50600 -28.7005 -91.136 22.6299 -143.552 91.5978 87.0473 96.2769 15.9644 16.7626 GPRESSURE: 50600 9.64642 -198.483 4.88778 -99.5073 128.862 95.3454 -24.8707 69.1902 3.14194 PRESSAVG: 50600 -39.1171 27.0955 110.773 -10.3597 -27.6944 48.8849 166.821 -25.3815 36.9988 GPRESSAVG: 50600 -27.9988 19.049 114.132 2.22692 -31.0588 47.6334 158.008 -32.0602 29.5707 TIMING: 50600 CPU: 158.599, 0.0031004/step Wall: 158.599, 0.0031004/step, 0.387033 hours remaining, 233.359375 MB of memory in use. ENERGY: 50600 4005.9399 20477.0959 14920.9172 250.5585 -202754.4283 2811.6980 121.5163 0.0000 51940.7255 -108225.9770 298.5041 -160166.7025 -107859.8449 298.6645 26.5533 47.2167 766052.8131 -9.9376 -9.8290 PRESSURE: 50640 -113.711 123.062 -209.021 60.3571 -244.142 135.138 -139.985 70.1633 -44.9452 GPRESSURE: 50640 -54.521 137.251 -159.79 12.8177 -221.526 86.635 -149.828 11.0516 -24.5753 PRESSAVG: 50640 -24.5698 2.56478 -219.635 -59.5471 19.4889 44.875 -142.179 -17.426 1.52496 GPRESSAVG: 50640 -31.2806 2.18412 -221.171 -64.9297 21.5953 51.6916 -138.256 -16.5324 6.05542 TIMING: 50640 CPU: 158.724, 0.00311188/step Wall: 158.724, 0.00311188/step, 0.388431 hours remaining, 233.359375 MB of memory in use. ENERGY: 50640 3911.5096 20395.5877 14901.7719 271.4018 -202728.2233 2809.5123 113.5487 0.0000 52159.5602 -108165.3310 299.7617 -160324.8913 -107796.5175 299.1090 -134.2660 -100.2074 766465.4860 -1.1853 -1.2100 PRESSURE: 50680 -154.554 -256.68 188.397 -316.562 -206.6 -33.6859 170.75 -90.0515 -170.468 GPRESSURE: 50680 -169.91 -110.158 96.2735 -232.624 -135.525 -5.19137 181.305 -67.4456 -158.502 PRESSAVG: 50680 -67.5554 -55.6567 -22.3672 -117.75 35.6429 66.9208 -1.63743 11.8838 78.3057 GPRESSAVG: 50680 -68.1491 -51.5835 -21.1815 -118.595 41.7579 58.0709 2.92176 18.1182 74.3079 TIMING: 50680 CPU: 158.849, 0.00313406/step Wall: 158.849, 0.00313406/step, 0.391166 hours remaining, 233.359375 MB of memory in use. ENERGY: 50680 3965.3615 20373.5135 14929.3313 233.6670 -202429.7183 2884.6135 129.5343 0.0000 51795.4053 -108118.2920 297.6689 -159913.6973 -107757.8097 299.1390 -177.2072 -154.6458 766011.5440 15.4644 15.9722 PRESSURE: 50720 -188.178 72.3341 -42.3163 79.4454 -150.186 136.778 -91.3189 70.2545 -66.9302 GPRESSURE: 50720 -98.6487 -37.6928 -40.5316 113.946 -179.333 144.873 27.0761 -37.991 -53.9897 PRESSAVG: 50720 -72.3684 -108.255 30.9485 -136.556 44.4221 28.1355 -0.00452036 -43.0449 19.4289 GPRESSAVG: 50720 -68.5417 -108.876 28.7467 -130.808 33.9749 34.6631 -5.24481 -35.6989 23.5004 TIMING: 50720 CPU: 158.972, 0.00308485/step Wall: 158.972, 0.00308485/step, 0.384989 hours remaining, 233.359375 MB of memory in use. ENERGY: 50720 4009.3663 20379.1595 14901.7989 238.9683 -202171.4608 2505.4729 122.8286 0.0000 51904.5819 -108109.2844 298.2963 -160013.8663 -107745.1564 298.1291 -135.0982 -110.6572 765104.1268 -2.8392 -3.6888 PRESSURE: 50760 -151.403 -87.4678 -110.711 -65.2636 -412.824 -68.63 -89.937 -111.327 -271.539 GPRESSURE: 50760 -203.577 -2.94138 -121.694 -87.7521 -204.505 -7.05292 -94.1443 -54.6324 -324.49 PRESSAVG: 50760 -29.0823 -36.3792 -51.102 -13.9944 -9.08336 26.6729 -74.4584 -25.8032 -55.7544 GPRESSAVG: 50760 -31.6911 -33.6409 -48.5538 -20.6668 1.03271 32.5318 -75.741 -40.1852 -61.7479 TIMING: 50760 CPU: 159.096, 0.00309813/step Wall: 159.096, 0.00309813/step, 0.386612 hours remaining, 233.359375 MB of memory in use. ENERGY: 50760 4034.0937 20457.7987 14919.8455 253.1888 -202867.0263 2823.3188 123.1710 0.0000 52053.8063 -108201.8036 299.1539 -160255.6099 -107842.1705 298.2627 -278.5887 -244.1908 765154.5668 -31.3067 -30.8021 PRESSURE: 50800 6.00354 36.4895 -9.29704 31.5923 95.326 -110.802 45.6246 -158.434 190.995 GPRESSURE: 50800 119.833 24.9097 -22.9059 47.1089 45.1648 -116.277 42.739 -183.703 192.018 PRESSAVG: 50800 -47.0194 -44.4727 -44.9525 -38.0689 -46.7514 22.6488 5.99167 -23.1854 46.7782 GPRESSAVG: 50800 -44.0079 -45.6734 -41.1825 -33.3255 -52.5922 17.9508 11.5935 -14.7652 46.2487 TIMING: 50800 CPU: 159.22, 0.00308216/step Wall: 159.22, 0.00308216/step, 0.384585 hours remaining, 233.359375 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: 50800 3974.7534 20536.6418 14945.9149 241.5345 -202791.5798 2967.5840 126.9060 0.0000 51803.0619 -108195.1832 297.7129 -159998.2451 -107839.5064 298.2209 97.4415 119.0053 766243.8675 -15.6642 -16.7838 PRESSURE: 50840 100.359 -339.05 -66.7143 -364.545 -173.114 78.2895 32.9367 73.7023 -24.8346 GPRESSURE: 50840 40.0277 -340.146 -77.8327 -321.35 -81.112 69.8493 -77.8952 -9.20909 30.8267 PRESSAVG: 50840 97.2107 -16.6803 -174.468 -35.9803 -123.221 -58.9332 -105.69 -77.5305 -29.7976 GPRESSAVG: 50840 92.0978 -13.1637 -175.858 -37.8247 -123.112 -58.1616 -101.782 -87.8036 -22.9791 TIMING: 50840 CPU: 159.343, 0.00308521/step Wall: 159.343, 0.00308521/step, 0.384931 hours remaining, 233.359375 MB of memory in use. ENERGY: 50840 3917.0324 20438.0988 14907.2570 230.3896 -202481.1790 2779.1804 113.8618 0.0000 51847.9223 -108247.4368 297.9707 -160095.3591 -107886.9094 298.2272 -32.5299 -3.4192 764398.9427 -18.6027 -17.9976 PRESSURE: 50880 -306.406 -8.96815 -352.158 -68.3151 57.4437 -17.9695 -258.24 -5.43498 -59.8109 GPRESSURE: 50880 -224.021 1.94912 -341.148 -66.3617 106.106 -33.0807 -144.956 -112.708 -124.897 PRESSAVG: 50880 -136.222 -27.2008 -147.594 -62.7353 177.75 47.4153 -41.9883 52.4018 31.2883 GPRESSAVG: 50880 -135.273 -35.3362 -148.689 -60.1417 180.319 44.8652 -50.1861 55.7263 26.8191 TIMING: 50880 CPU: 159.467, 0.00310435/step Wall: 159.467, 0.00310434/step, 0.387284 hours remaining, 233.359375 MB of memory in use. ENERGY: 50880 3963.7610 20383.0834 14885.5432 245.0501 -202746.0432 2762.9010 111.8010 0.0000 52076.5504 -108317.3530 299.2847 -160393.9034 -107946.0258 298.6446 -102.9244 -80.9373 764929.2594 24.2720 23.9552 PRESSURE: 50920 -288.552 0.935049 138.968 -48.6937 227.298 52.04 178.227 89.3017 -38.7182 GPRESSURE: 50920 -225.247 -55.4881 155.659 -140.722 291.921 -11.673 93.0006 125.446 -81.4764 PRESSAVG: 50920 -123.372 31.3807 -147.996 -34.7362 156.804 20.1866 -70.6793 45.5873 1.19592 GPRESSAVG: 50920 -120.576 38.2113 -149.396 -40.4384 154.549 20.2028 -66.9929 47.4182 -1.74019 TIMING: 50920 CPU: 159.591, 0.00310082/step Wall: 159.591, 0.00310082/step, 0.38681 hours remaining, 233.359375 MB of memory in use. ENERGY: 50920 3992.6348 20479.1015 14910.7909 253.1069 -202744.3731 2816.3663 108.9266 0.0000 51868.7588 -108314.6874 298.0905 -160183.4462 -107958.6540 298.8317 -33.3240 -4.9340 765917.6447 11.5427 10.7442 PRESSURE: 50960 -332.843 35.74 -5.93209 -0.470296 -177.406 12.761 -10.1996 58.1345 -428.779 GPRESSURE: 50960 -382.546 18.6713 -47.3639 24.4439 -45.6492 51.277 -4.54052 40.9258 -457.516 PRESSAVG: 50960 -9.9287 -95.3563 -23.9459 -120.174 78.7143 -13.545 -11.3001 23.3585 13.0588 GPRESSAVG: 50960 -11.9655 -90.7523 -25.5715 -126.765 84.0573 -17.3053 -19.7692 18.9503 11.4152 TIMING: 50960 CPU: 159.715, 0.00309897/step Wall: 159.715, 0.00309897/step, 0.386545 hours remaining, 233.359375 MB of memory in use. ENERGY: 50960 3941.5854 20567.0501 14930.8556 252.7830 -203011.8337 2768.1154 104.4199 0.0000 52022.1050 -108424.9194 298.9718 -160447.0244 -108060.8899 298.2493 -313.0093 -295.2370 766179.1691 27.2815 27.8357 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: 51000 -150.418 11.0455 339.518 -1.11816 231.145 184.8 267.209 184.476 114.307 GPRESSURE: 51000 -35.2943 25.1042 355.202 100.413 148.528 235.72 206.896 6.61918 159.731 PRESSAVG: 51000 -116.224 -50.9838 -35.0335 -80.7687 -5.73345 50.3363 -70.3159 74.2922 24.2116 GPRESSAVG: 51000 -115.953 -57.1366 -34.429 -67.3271 -15.533 55.9489 -67.5058 82.5946 31.103 TIMING: 51000 CPU: 159.905, 0.00473552/step Wall: 159.905, 0.00473552/step, 0.590624 hours remaining, 233.359375 MB of memory in use. ENERGY: 51000 3962.8317 20317.7001 14923.8815 232.2277 -202831.1390 2893.6684 116.0768 0.0000 51906.1381 -108478.6146 298.3053 -160384.7527 -108111.7197 298.2507 65.0116 90.9883 766402.9299 -32.5821 -33.4610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 PRESSURE: 51040 -196.935 61.9078 -101.394 38.5918 71.3617 -172.094 -145.704 -154.139 -337.336 GPRESSURE: 51040 -256.211 69.2075 -129.846 77.1527 200.581 -186.051 -91.4916 -64.843 -331.433 PRESSAVG: 51040 -88.38 -15.9521 119.311 -35.4782 165.067 -1.2697 47.8746 10.4757 -18.2477 GPRESSAVG: 51040 -89.5519 -15.342 117.029 -30.372 167.128 0.0829678 44.0028 4.79378 -17.2744 TIMING: 51040 CPU: 160.031, 0.0031582/step Wall: 160.031, 0.0031582/step, 0.393862 hours remaining, 233.359375 MB of memory in use. ENERGY: 51040 4056.2273 20538.8987 14906.5176 247.2087 -202911.2661 2995.2401 116.6487 0.0000 51555.7268 -108494.7983 296.2915 -160050.5250 -108143.8746 297.4811 -154.3032 -129.0214 765582.9562 19.4798 20.1005 PRESSURE: 51080 -292.796 108.901 -96.4622 153.135 -378.231 254.959 -140.55 196.506 54.0554 GPRESSURE: 51080 -178.633 110.461 -36.3289 72.5882 -357.888 130.817 -170.465 196.507 0.165535 PRESSAVG: 51080 -78.411 -93.184 -31.9857 -81.8027 74.8726 133.867 -76.2517 105.441 -47.1919 GPRESSAVG: 51080 -79.1312 -102.52 -29.3908 -82.0874 74.1526 133.872 -63.0732 105.769 -48.3576 TIMING: 51080 CPU: 160.155, 0.00310862/step Wall: 160.155, 0.00310861/step, 0.387644 hours remaining, 233.359375 MB of memory in use. ENERGY: 51080 3926.0115 20385.2492 14878.5451 249.4974 -202806.7325 2713.7893 115.0048 0.0000 52153.5644 -108385.0710 299.7273 -160538.6353 -108017.7972 298.0826 -205.6573 -178.7851 766681.1621 -16.9101 -17.7787 PRESSURE: 51120 -49.3644 -226.334 -252.995 -139.149 48.8202 86.5741 -278.882 8.24581 94.2816 GPRESSURE: 51120 -87.7525 -204.064 -239.1 -100.014 139.945 127.16 -229.459 -142.297 118.714 PRESSAVG: 51120 -42.9656 -35.1532 -2.63914 28.3936 22.1156 18.3212 -26.9465 -53.154 -1.9108 GPRESSAVG: 51120 -44.316 -22.355 -0.718083 19.2314 29.0828 21.8166 -37.2953 -52.4634 -5.16615 TIMING: 51120 CPU: 160.28, 0.00310644/step Wall: 160.28, 0.00310644/step, 0.387339 hours remaining, 233.359375 MB of memory in use. ENERGY: 51120 3987.7360 20554.7961 14938.8000 234.5491 -203036.8538 3129.8031 113.1752 0.0000 51748.6770 -108329.3172 297.4004 -160077.9942 -107977.0562 298.5231 31.2458 56.9686 765620.6071 -7.5869 -6.7998 PRESSURE: 51160 -12.2008 -17.0804 108.449 65.8076 138.966 267.82 -14.5601 188.852 -81.8935 GPRESSURE: 51160 88.8217 -114.617 181.772 30.8628 112.213 286.871 -39.4182 191.981 -71.7624 PRESSAVG: 51160 22.3819 -143.384 91.9606 -56.2774 -70.3681 69.3554 13.3525 -14.999 48.4759 GPRESSAVG: 51160 21.6109 -150.851 98.1126 -59.1996 -75.2292 63.6739 17.8438 -12.4554 51.8349 TIMING: 51160 CPU: 160.403, 0.00309763/step Wall: 160.403, 0.00309763/step, 0.386206 hours remaining, 233.359375 MB of memory in use. ENERGY: 51160 4013.6018 20517.1747 14926.1593 241.3057 -203320.9880 3257.3469 116.2362 0.0000 51934.1434 -108315.0199 298.4662 -160249.1634 -107958.3658 298.5179 14.9571 43.0909 765370.7088 0.1632 -0.5945 PRESSURE: 51200 -112.763 -21.3072 269.377 35.4889 188.718 -45.42 98.7177 -134.403 -268.194 GPRESSURE: 51200 -141.044 -77.2119 171.672 120.655 256.907 -101.365 115.191 -113.023 -221.854 PRESSAVG: 51200 -59.1512 -101.298 208.817 -21.6587 33.3373 28.8688 55.5504 -50.1493 -50.1437 GPRESSAVG: 51200 -57.7556 -96.6704 203.758 -17.957 38.1139 29.8833 48.3735 -54.0313 -52.6665 TIMING: 51200 CPU: 160.528, 0.00311945/step Wall: 160.528, 0.00311945/step, 0.388891 hours remaining, 233.359375 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: 51200 4003.7941 20601.6649 14937.6850 255.4547 -203127.1638 2972.2071 121.7947 0.0000 52078.9012 -108155.6622 299.2982 -160234.5633 -107807.2961 298.7250 -64.0796 -35.3304 766273.0243 -25.3192 -24.1027 PRESSURE: 51240 102.687 -30.9843 -31.4883 -22.4466 -67.7331 92.4877 -153.888 3.39455 178.271 GPRESSURE: 51240 132.547 -69.5973 -35.3426 -8.34794 -7.93204 150.262 -70.9373 -1.70657 150.537 PRESSAVG: 51240 -41.43 -54.4701 124.692 -26.8724 47.3912 39.5414 -27.6312 -53.7109 -15.1742 GPRESSAVG: 51240 -41.6199 -52.652 118.074 -22.6469 42.416 44.1667 -10.3445 -54.7797 -13.7186 TIMING: 51240 CPU: 160.652, 0.00310006/step Wall: 160.652, 0.00310006/step, 0.386439 hours remaining, 233.359375 MB of memory in use. ENERGY: 51240 4057.7023 20499.6234 14982.9970 229.3337 -203238.1177 3244.0593 111.4597 0.0000 51854.2312 -108258.7110 298.0070 -160112.9422 -107906.6485 298.6898 71.0749 91.7172 764960.3016 -3.0710 -4.3075 PRESSURE: 51280 44.7064 -30.5337 81.756 -25.6787 273.725 -75.4885 -43.0065 -115.692 -271.726 GPRESSURE: 51280 -2.28115 -28.341 51.9094 153.527 329.234 -131.941 -22.0377 -13.0558 -200.211 PRESSAVG: 51280 -100.647 -7.93922 163.557 -6.88692 199.608 115.073 38.1939 51.8823 -42.7766 GPRESSAVG: 51280 -99.7631 -7.52944 163.466 -6.8505 196.159 115.34 31.0638 44.6936 -39.5904 TIMING: 51280 CPU: 160.776, 0.00308634/step Wall: 160.776, 0.00308633/step, 0.384694 hours remaining, 233.359375 MB of memory in use. ENERGY: 51280 3953.7131 20546.4904 14917.9754 248.7620 -202859.7649 2873.9440 113.8749 0.0000 51932.5102 -108272.4948 298.4569 -160205.0050 -107918.0813 299.1914 15.5684 42.2471 765705.3260 18.7284 18.9350 PRESSURE: 51320 -112.843 79.3515 -207.876 43.3289 122.374 224.363 -250.48 192.405 395.265 GPRESSURE: 51320 -142.717 55.5464 -35.5093 -43.0512 162.179 162.253 -233.859 173.031 442.213 PRESSAVG: 51320 -67.0118 -109.791 24.3377 -116.213 24.8325 88.2463 -57.7332 40.3602 23.1902 GPRESSAVG: 51320 -69.3008 -113.918 30.9048 -116.151 28.3584 87.6654 -59.2673 41.659 20.0664 TIMING: 51320 CPU: 160.9, 0.00311466/step Wall: 160.9, 0.00311466/step, 0.388191 hours remaining, 233.359375 MB of memory in use. ENERGY: 51320 4015.0416 20496.0974 14913.4357 235.7448 -203015.5959 3066.1147 118.2352 0.0000 52008.7000 -108162.2266 298.8947 -160170.9266 -107795.8071 298.9776 134.9324 153.8916 765538.6685 -6.3297 -6.9587 PRESSURE: 51360 -136.492 -160.519 108.568 -198.349 391.076 -22.996 131.818 -20.4745 -85.6916 GPRESSURE: 51360 -18.5257 -56.4277 68.5617 -143.243 353.686 -47.8597 58.2372 4.64402 -49.8901 PRESSAVG: 51360 -65.1814 -57.5306 -134.185 -99.1397 141.66 4.65157 -142.395 3.2472 -17.0371 GPRESSAVG: 51360 -64.8731 -52.404 -140.426 -99.3226 139.117 5.18582 -140.423 7.63024 -12.6466 TIMING: 51360 CPU: 161.025, 0.00311955/step Wall: 161.025, 0.00311955/step, 0.388765 hours remaining, 233.359375 MB of memory in use. ENERGY: 51360 4064.7180 20513.5655 14903.3519 244.1611 -203187.5116 3292.5694 108.0382 0.0000 52030.6924 -108030.4150 299.0211 -160061.1075 -107662.9860 299.3427 56.2974 95.0902 765952.2897 19.8139 20.5326 PRESSURE: 51400 -184.052 166.048 -247.223 152.377 159.316 -20.4414 -184.548 -30.4042 662.552 GPRESSURE: 51400 -139.027 342.503 -126.223 164.098 220.125 -33.2912 -145.838 -58.0799 628.014 PRESSAVG: 51400 -88.7931 -36.8047 62.0376 -63.8229 34.5854 17.8372 116.919 2.32026 11.0888 GPRESSAVG: 51400 -93.1021 -35.0759 64.219 -76.0338 46.385 17.8684 120.401 6.15478 2.59115 TIMING: 51400 CPU: 161.148, 0.00308649/step Wall: 161.148, 0.0030865/step, 0.384612 hours remaining, 233.359375 MB of memory in use. ENERGY: 51400 3946.4824 20612.5735 14903.9902 226.1876 -203264.0717 3315.2774 106.6413 0.0000 52081.1010 -108071.8184 299.3108 -160152.9194 -107713.3260 298.6842 212.6052 236.3707 766203.8260 -14.3730 -14.7087 PRESSURE: 51440 -141.539 62.6503 -59.1005 50.831 138.262 -385.241 25.2058 -295.107 -366.184 GPRESSURE: 51440 -12.6411 5.70293 -26.8149 46.6466 142.266 -440.844 -48.342 -270.582 -395.315 PRESSAVG: 51440 -41.793 23.1219 -18.8141 16.5088 54.9265 -156.269 50.4846 -113.568 62.0949 GPRESSAVG: 51440 -33.2724 20.0519 -24.2912 28.2658 43.9748 -162.403 50.3784 -110.782 65.8557 TIMING: 51440 CPU: 161.272, 0.00308972/step Wall: 161.272, 0.00308972/step, 0.384979 hours remaining, 233.359375 MB of memory in use. ENERGY: 51440 3997.6384 20439.4225 14919.1380 271.1210 -202998.7844 3093.5852 111.8240 0.0000 52110.3509 -108055.7044 299.4789 -160166.0553 -107697.9386 299.1704 -123.1536 -88.5635 766240.1876 25.0761 25.5194 PRESSURE: 51480 44.3894 92.0029 -49.0487 80.3064 -139.685 -171.148 7.79141 -64.3761 20.5536 GPRESSURE: 51480 87.4314 31.6643 -42.403 58.9413 -59.2286 -129.073 -3.72022 -65.1704 -48.6294 PRESSAVG: 51480 -84.5648 78.5956 -184.446 55.6937 13.0477 -149.787 -95.5977 -40.4671 -28.7759 GPRESSAVG: 51480 -88.7504 64.53 -191.201 52.8628 27.284 -151.311 -95.6778 -43.2341 -38.0635 TIMING: 51480 CPU: 161.397, 0.0031161/step Wall: 161.397, 0.0031161/step, 0.388232 hours remaining, 233.359375 MB of memory in use. ENERGY: 51480 4051.3798 20590.3611 14934.9042 235.2962 -203378.5146 3096.0464 117.3863 0.0000 52246.2755 -108106.8650 300.2601 -160353.1405 -107743.1709 299.4343 -24.9139 -6.8089 764876.1064 -33.4310 -33.1766 PRESSURE: 51520 -467.829 26.2844 104.735 2.02543 -96.1176 137.23 76.4629 212.809 -140.822 GPRESSURE: 51520 -387.357 106.561 84.9266 -89.6811 -102.15 133.482 35.5201 195.199 -125.191 PRESSAVG: 51520 18.663 15.3783 -15.4877 10.5267 -29.9798 -40.188 -8.87499 40.0698 -13.2748 GPRESSAVG: 51520 24.3967 41.4295 -4.31133 6.67175 -46.4325 -31.5196 -20.4782 35.3963 -2.26456 TIMING: 51520 CPU: 161.521, 0.0030957/step Wall: 161.521, 0.0030957/step, 0.385656 hours remaining, 233.359375 MB of memory in use. ENERGY: 51520 4011.8540 20622.3575 14941.2511 233.5347 -202808.8349 2869.5296 115.3748 0.0000 51867.1176 -108147.8156 298.0810 -160014.9332 -107789.5636 299.1698 -234.9231 -204.8992 766471.2589 -8.1972 -8.1001 PRESSURE: 51560 -60.991 -137.284 19.7642 -149.571 -20.6743 -139.209 -7.29228 -115.594 -137.112 GPRESSURE: 51560 -109.733 -83.5044 42.7524 -138.176 7.91099 -130.646 76.523 -125.239 -33.9782 PRESSAVG: 51560 68.8806 -14.9143 -82.1915 -34.5739 27.4806 28.1107 -121.742 73.0825 -40.4337 GPRESSAVG: 51560 63.1441 -24.8635 -83.5965 -37.2451 36.7442 34.4597 -117.815 75.7694 -42.0876 TIMING: 51560 CPU: 161.645, 0.00310135/step Wall: 161.645, 0.00310135/step, 0.386325 hours remaining, 233.359375 MB of memory in use. ENERGY: 51560 3957.8261 20731.3277 14915.6364 225.3696 -203150.1834 2923.3738 121.6799 0.0000 52126.8458 -108148.1241 299.5737 -160274.9699 -107781.0541 299.3089 -72.9257 -45.2667 765447.5499 18.6425 19.2669 PRESSURE: 51600 -57.7264 134.745 -148.162 124.373 207.617 146.348 -129.479 169.761 -252.463 GPRESSURE: 51600 -7.49452 172.238 -166.581 35.6027 124.293 147.351 -118.241 139.985 -134.987 PRESSAVG: 51600 -62.6575 -44.7508 -0.510845 -60.6797 59.9585 14.8104 -1.73231 53.0231 -31.9677 GPRESSAVG: 51600 -58.7497 -48.8475 3.14078 -52.1512 52.4143 10.8592 4.07782 45.3996 -29.5112 TIMING: 51600 CPU: 161.769, 0.00310278/step Wall: 161.769, 0.00310278/step, 0.386469 hours remaining, 233.359375 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: 51600 3998.5843 20739.0894 14898.1524 256.8244 -203283.3234 3129.0365 114.8090 0.0000 52025.2885 -108121.5388 298.9900 -160146.8273 -107763.6826 299.0640 -34.1909 -6.0630 765044.8797 -11.5555 -11.9489 PRESSURE: 51640 128.805 -52.774 -173.235 -48.2832 -221.51 -123.353 -126.666 -121.772 -153.606 GPRESSURE: 51640 95.62 -4.12567 -131.239 -161.43 -73.2457 -138.405 -168.49 -59.9531 -188.386 PRESSAVG: 51640 -74.0833 -25.3748 -62.0157 -22.9383 -41.9388 29.5221 -16.4484 41.4953 83.5234 GPRESSAVG: 51640 -77.153 -23.2039 -68.9131 -24.4942 -32.2693 23.7519 -23.7917 47.14 78.5961 TIMING: 51640 CPU: 161.893, 0.00311072/step Wall: 161.893, 0.00311072/step, 0.387422 hours remaining, 233.359375 MB of memory in use. ENERGY: 51640 4032.9725 20461.0654 14927.7823 246.0976 -202979.2637 2977.5694 120.0135 0.0000 52134.8995 -108078.8636 299.6200 -160213.7630 -107718.3101 299.1577 -82.1037 -55.3372 765641.8947 -10.8329 -10.2754 PRESSURE: 51680 56.6379 -207.311 -46.7186 -205.398 -37.0059 45.6948 -86.2653 22.0033 -502.875 GPRESSURE: 51680 39.006 -210.088 -80.7618 -267.1 -105.758 57.6853 6.2728 -11.5813 -340.934 PRESSAVG: 51680 42.8505 -50.0729 -119.068 -42.0474 -59.4487 -44.2013 -118.297 -47.1992 9.26021 GPRESSAVG: 51680 43.3158 -49.4372 -115.761 -47.4644 -64.434 -49.0973 -107.077 -48.1065 11.4071 TIMING: 51680 CPU: 162.017, 0.00310296/step Wall: 162.017, 0.00310295/step, 0.386421 hours remaining, 233.359375 MB of memory in use. ENERGY: 51680 4024.7725 20448.2243 14925.7901 252.7339 -202877.0946 3073.4787 118.6630 0.0000 51807.8563 -108225.5758 297.7405 -160033.4321 -107866.7497 298.8283 -161.0808 -135.8953 765352.4950 -2.4460 -3.2370 PRESSURE: 51720 213.91 204.579 157.608 247.862 -337.411 -23.6423 80.1702 -118.407 105.324 GPRESSURE: 51720 259.584 171.592 210.535 237.796 -250.003 33.5721 253.742 -162.352 53.7901 PRESSAVG: 51720 2.92923 -71.0931 138.979 -49.9612 -23.4199 -10.1892 62.087 -68.8408 -32.2231 GPRESSAVG: 51720 8.69445 -76.7864 149.006 -46.6263 -22.2642 -7.35461 49.7021 -68.3244 -36.8513 TIMING: 51720 CPU: 162.141, 0.00309766/step Wall: 162.141, 0.00309766/step, 0.385727 hours remaining, 233.359375 MB of memory in use. ENERGY: 51720 3977.7110 20674.5044 14923.3849 240.6438 -202521.5457 2626.4400 123.4790 0.0000 51794.8091 -108160.5736 297.6655 -159955.3827 -107807.0498 298.0532 -6.0588 21.1236 765716.1637 -17.5712 -16.8070 PRESSURE: 51760 194.338 -18.8169 -32.9829 9.67376 5.90369 18.8822 -63.1596 -71.1282 287.324 GPRESSURE: 51760 177.149 -14.7415 -13.1825 -3.4124 -36.561 -31.2583 -116.912 -28.4866 419.408 PRESSAVG: 51760 96.4263 -77.8666 50.4834 -40.5779 -118.638 -20.3042 -9.4363 -119.333 55.9829 GPRESSAVG: 51760 89.673 -86.9928 38.9553 -34.7574 -117.343 -25.1854 -3.49244 -105.708 59.9067 TIMING: 51760 CPU: 162.266, 0.00312251/step Wall: 162.266, 0.0031225/step, 0.388786 hours remaining, 233.359375 MB of memory in use. ENERGY: 51760 3961.7038 20713.1775 14889.6719 235.1487 -202965.7771 2917.4448 120.6646 0.0000 51832.1136 -108295.8521 297.8799 -160127.9657 -107930.7899 297.7349 162.5219 186.6654 764867.5932 11.2570 10.7456 PRESSURE: 51800 -33.6956 -63.6494 135.621 -59.3822 -322.788 -137.188 144.261 -93.0116 12.7533 GPRESSURE: 51800 -27.8467 -49.382 145.388 -5.7802 -199.707 -167.27 58.4022 85.5043 -33.6304 PRESSAVG: 51800 -65.2939 -23.2536 -47.4746 -13.6903 12.6923 -18.5647 -50.7165 -49.9988 67.9353 GPRESSAVG: 51800 -58.6181 -16.2627 -46.1371 -15.7082 4.304 -7.48389 -58.2891 -59.6887 69.7773 TIMING: 51800 CPU: 162.391, 0.00312247/step Wall: 162.391, 0.00312247/step, 0.388747 hours remaining, 233.359375 MB of memory in use. ENERGY: 51800 4042.0775 20616.1583 14899.1860 229.0210 -202921.2118 2810.5433 115.5220 0.0000 52015.5367 -108193.1670 298.9340 -160208.7037 -107833.1796 298.4886 -114.5768 -87.0613 764668.9571 5.1112 5.1544 PRESSURE: 51840 -309.358 -240.445 109.91 -243.973 198.453 -416.664 94.2168 -289.734 -33.1928 GPRESSURE: 51840 -198.431 -240.465 36.2803 -292.436 87.2727 -345.788 38.0512 -256.383 36.0717 PRESSAVG: 51840 5.63354 6.12067 55.2665 13.058 88.0113 -134.464 55.0915 -50.5973 -15.6298 GPRESSAVG: 51840 0.318234 3.95677 49.4332 11.8986 97.4975 -136.183 58.0488 -58.3332 -20.7114 TIMING: 51840 CPU: 162.515, 0.00310989/step Wall: 162.515, 0.00310989/step, 0.387147 hours remaining, 233.359375 MB of memory in use. ENERGY: 51840 4034.8396 20786.8201 14930.2717 261.0785 -203166.4026 2866.1533 118.4356 0.0000 51989.3151 -108179.4887 298.7833 -160168.8037 -107806.6903 299.2627 -48.0327 -25.0288 764633.1787 26.0050 25.7014 PRESSURE: 51880 157.62 -5.41481 113.715 -28.1975 -216.973 189.837 110.622 316.589 157.741 GPRESSURE: 51880 160.956 20.2563 167.119 20.0666 -117.636 172.152 196.1 197.317 159.17 PRESSAVG: 51880 -32.4883 27.8686 -12.7379 12.8408 52.6211 -50.6873 -15.2159 83.2597 29.4033 GPRESSAVG: 51880 -31.5708 25.079 -7.98787 17.6918 43.5787 -52.0477 -3.62904 96.0657 37.0801 TIMING: 51880 CPU: 162.639, 0.00310029/step Wall: 162.639, 0.00310029/step, 0.385917 hours remaining, 233.359375 MB of memory in use. ENERGY: 51880 4017.9844 20594.4924 14945.5853 236.5543 -203015.9461 3053.9309 111.9957 0.0000 51891.7882 -108163.6150 298.2228 -160055.4032 -107802.2162 299.0924 32.7961 67.4967 764208.2167 16.5120 16.3627 PRESSURE: 51920 -150.711 89.8916 163.751 46.866 -103.841 -279.466 95.8523 -189.159 -262.049 GPRESSURE: 51920 -216.065 92.4782 104.563 40.0384 -39.0861 -135.841 -31.2368 -124.514 -197.894 PRESSAVG: 51920 -20.6575 12.6535 130.86 -21.5428 109.86 -55.3261 93.9262 60.9969 30.8751 GPRESSAVG: 51920 -17.257 16.4987 126.352 -22.9407 109.143 -53.2814 84.8922 55.7601 28.0843 TIMING: 51920 CPU: 162.763, 0.0031017/step Wall: 162.763, 0.0031017/step, 0.386058 hours remaining, 233.359375 MB of memory in use. ENERGY: 51920 3917.1800 20555.9195 14992.6505 262.4935 -202821.3704 2839.9818 110.2200 0.0000 52064.4158 -108078.5092 299.2149 -160142.9250 -107720.3462 299.6486 -172.2005 -151.0150 764928.8063 40.0257 39.9903 PRESSURE: 51960 -38.2445 2.90515 -75.577 -80.606 81.8547 80.5291 -147.394 201.088 -87.7659 GPRESSURE: 51960 -6.41325 -19.6338 -36.1163 -148.984 118.461 152.45 -26.2643 158.214 -87.2498 PRESSAVG: 51960 -0.266866 26.3472 58.2523 -38.8249 8.75212 -80.8199 -5.50633 23.9247 -51.3422 GPRESSAVG: 51960 0.945706 26.1317 74.6487 -46.9191 8.11488 -92.5542 -6.01517 27.474 -52.4723 TIMING: 51960 CPU: 162.888, 0.00312131/step Wall: 162.888, 0.00312131/step, 0.388464 hours remaining, 233.359375 MB of memory in use. ENERGY: 51960 3928.7696 20640.6346 14955.0966 245.9035 -203300.9980 3167.5412 105.0863 0.0000 52193.4012 -108064.5650 299.9562 -160257.9662 -107712.1725 299.6241 -14.7186 8.2659 763896.0946 -14.2856 -14.4706 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: 52000 367.169 -71.5556 58.4647 -119.681 364.211 1.19192 -42.2829 105.948 253.683 GPRESSURE: 52000 398.287 10.9558 2.26626 -151.597 434.868 88.8088 -17.4945 1.67293 248.299 PRESSAVG: 52000 -62.2115 80.3253 -3.73378 2.40806 7.82883 -30.5062 -87.5955 82.7275 -41.1403 GPRESSAVG: 52000 -69.4597 76.2179 -25.5186 11.1289 14.9056 -17.4721 -80.2886 85.6539 -40.869 TIMING: 52000 CPU: 163.036, 0.00369769/step Wall: 163.036, 0.00369769/step, 0.460157 hours remaining, 233.484375 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: 52000 4041.1383 20556.9570 14911.2569 249.2843 -202936.1770 3069.1028 104.4386 0.0000 51909.0486 -108094.9505 298.3220 -160003.9991 -107734.7082 299.2594 328.3544 360.4849 764768.2758 -31.8410 -31.8077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 PRESSURE: 52040 -166.183 154.045 -36.1724 166.325 19.3806 -68.3625 -101.977 15.3519 352.521 GPRESSURE: 52040 -127.578 54.2987 59.662 124.406 72.9901 -46.3582 -63.9758 -156.734 322.942 PRESSAVG: 52040 -51.0964 -64.2208 68.9785 -68.3805 58.9409 47.0881 -20.0696 144.055 13.5823 GPRESSAVG: 52040 -45.4505 -58.295 79.9112 -82.3709 54.0352 39.9598 -15.8932 135.025 12.1801 TIMING: 52040 CPU: 163.163, 0.00315909/step Wall: 163.163, 0.00315909/step, 0.393096 hours remaining, 233.484375 MB of memory in use. ENERGY: 52040 3969.0948 20495.1809 14993.5863 228.4008 -202747.6958 2840.6415 112.7891 0.0000 51993.3972 -108114.6053 298.8068 -160108.0024 -107751.9994 298.7098 68.5731 89.4515 764464.0195 7.1423 6.9216 PRESSURE: 52080 -410.952 -296.309 -99.3822 -300.911 -26.813 -88.0378 -178.975 -111.018 155.67 GPRESSURE: 52080 -345.575 -272.564 -194.363 -257.584 -35.0066 -40.6359 -300.441 -121.853 177.83 PRESSAVG: 52080 4.06401 -11.2458 -9.72265 -11.2796 67.6015 -39.9295 -77.0442 -0.242701 34.8258 GPRESSAVG: 52080 -5.35635 -11.3011 -12.3154 1.37933 77.4388 -34.5181 -90.7019 8.84721 36.5381 TIMING: 52080 CPU: 163.286, 0.00309737/step Wall: 163.286, 0.00309737/step, 0.385382 hours remaining, 233.484375 MB of memory in use. ENERGY: 52080 3997.5165 20391.7288 15000.1806 255.4623 -202934.8620 3060.8514 111.5820 0.0000 52024.2623 -108093.2782 298.9842 -160117.5405 -107715.6399 298.6484 -94.0316 -67.5838 765085.8138 35.4971 36.2068 PRESSURE: 52120 188.318 40.2744 -178.703 37.8074 2.29775 40.0084 -232.816 -50.2834 171.783 GPRESSURE: 52120 166.005 50.6741 -169.116 54.6209 93.1185 1.53344 4.17531 -23.8429 161.472 PRESSAVG: 52120 -65.3269 -45.8193 23.4457 -50.7909 189.792 88.7271 -53.6366 25.172 -36.4781 GPRESSAVG: 52120 -60.2835 -47.5826 27.7127 -62.1675 181.604 83.9141 -49.0699 23.199 -36.3177 TIMING: 52120 CPU: 163.411, 0.00310538/step Wall: 163.411, 0.00310538/step, 0.386344 hours remaining, 233.484375 MB of memory in use. ENERGY: 52120 3960.7028 20544.2218 14984.6472 237.2342 -202841.8974 2926.1047 108.5027 0.0000 51982.2010 -108098.2831 298.7424 -160080.4840 -107742.3210 299.2042 120.7994 140.1985 765422.6860 29.3290 28.3343 PRESSURE: 52160 -166.214 -44.1962 -125.666 -22.1729 43.1448 226.15 -145.883 168.493 119.881 GPRESSURE: 52160 -143.25 37.7387 -83.3738 -16.683 48.8827 255.787 -178.232 239.159 190.793 PRESSAVG: 52160 -90.6524 40.0761 -132.542 54.2206 -26.1003 39.9482 -158.292 -33.5521 -6.01761 GPRESSAVG: 52160 -90.923 47.5283 -143.07 52.594 -20.9352 36.8523 -154.278 -27.8566 -8.12785 TIMING: 52160 CPU: 163.535, 0.00309697/step Wall: 163.535, 0.00309697/step, 0.385264 hours remaining, 233.687500 MB of memory in use. ENERGY: 52160 3940.8128 20371.1850 14926.1805 288.0671 -202439.8837 2752.7661 110.6977 0.0000 51934.6309 -108115.5436 298.4690 -160050.1745 -107747.0428 298.9114 -1.0628 32.1420 766084.0258 -40.9234 -39.9953 PRESSURE: 52200 99.0747 -39.9013 188.109 -33.2011 -90.2906 99.7318 184.609 140.319 214.034 GPRESSURE: 52200 149.107 -175.28 202.288 -145.906 21.1699 43.7251 100.875 110.692 125.661 PRESSAVG: 52200 -115.955 -70.5952 44.9009 -51.8827 97.8115 31.2918 24.41 27.0601 -5.90149 GPRESSAVG: 52200 -109.192 -75.1345 52.9518 -45.5824 88.7424 35.1348 24.3115 29.2179 -2.93324 TIMING: 52200 CPU: 163.659, 0.00310068/step Wall: 163.659, 0.00310068/step, 0.38569 hours remaining, 233.687500 MB of memory in use. ENERGY: 52200 3897.9602 20499.9870 14908.5405 287.4300 -203328.2406 3322.5628 105.1528 0.0000 52129.5441 -108177.0631 299.5892 -160306.6072 -107808.4197 298.5798 74.2728 98.6461 764412.2008 -8.0149 -7.7944 PRESSURE: 52240 -2.23543 -26.9872 -80.7086 -17.6335 -157.743 107.816 -61.8006 162.427 -274.265 GPRESSURE: 52240 8.37774 74.632 -26.8736 0.0166193 -48.393 178.885 -157.754 121.96 -287.347 PRESSAVG: 52240 -31.1961 -29.3701 -60.4967 -22.2889 -7.44611 50.0316 -47.0213 97.963 -10.8654 GPRESSAVG: 52240 -36.58 -29.6047 -62.3579 -28.71 -3.44308 53.8759 -52.2586 91.1268 -9.76795 TIMING: 52240 CPU: 163.782, 0.00308297/step Wall: 163.782, 0.00308297/step, 0.383453 hours remaining, 233.687500 MB of memory in use. ENERGY: 52240 3957.6817 20398.3599 14890.1459 277.0142 -202741.5377 2767.4343 109.9919 0.0000 52178.0348 -108162.8750 299.8679 -160340.9098 -107787.6916 298.8087 -144.7480 -109.1207 765485.0793 -16.5025 -16.5970 PRESSURE: 52280 -42.084 219.388 -218.182 206.876 9.38779 22.8238 -180.879 9.50365 -307.114 GPRESSURE: 52280 -26.1351 264.597 -117.481 132.886 65.2268 -45.6042 -129.827 -84.7139 -303.305 PRESSAVG: 52280 -46.5265 26.2943 -144.368 23.1769 68.2051 88.0356 -118.571 107.625 -18.4837 GPRESSAVG: 52280 -38.9541 34.0633 -140.663 22.463 63.6271 80.8957 -115.665 104.553 -21.1335 TIMING: 52280 CPU: 163.906, 0.00309365/step Wall: 163.906, 0.00309365/step, 0.384747 hours remaining, 233.687500 MB of memory in use. ENERGY: 52280 3889.5477 20497.5121 14875.2013 254.5160 -202646.6001 2741.3730 118.4173 0.0000 52053.7664 -108216.2663 299.1537 -160270.0326 -107834.3528 298.7921 -113.2699 -88.0711 765139.8121 1.0650 1.1798 LDB: ============= START OF LOAD BALANCING ============== 177.101 LDB: ============== END OF LOAD BALANCING =============== 177.102 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 177.103 PRESSURE: 52320 -241.834 255.031 -88.2259 251.153 144.417 125.295 -36.8768 22.9191 160.018 GPRESSURE: 52320 -218.108 136.667 -9.99072 223.406 204.05 101.034 -10.1538 57.4182 154.91 PRESSAVG: 52320 -123.964 84.3179 -57.4217 77.9704 122.765 13.8785 -9.9434 -38.3553 74.211 GPRESSAVG: 52320 -126.283 76.9647 -55.3768 68.423 127.26 21.214 -11.5498 -40.7408 70.3035 TIMING: 52320 CPU: 164.031, 0.00314541/step Wall: 164.031, 0.00314541/step, 0.391149 hours remaining, 233.300781 MB of memory in use. ENERGY: 52320 4003.6194 20636.3795 14896.8190 246.6202 -203347.3886 3195.8613 117.2605 0.0000 52133.5605 -108117.2682 299.6123 -160250.8287 -107759.2180 299.3966 20.8669 46.9508 764470.2922 24.3374 23.7602 PRESSURE: 52360 -149.551 -72.3887 421.941 -92.6882 252.175 -139.272 390.102 -254.016 256.772 GPRESSURE: 52360 -6.98812 -7.02026 402.659 90.2475 243.678 -30.6876 267.238 -173.888 214.538 PRESSAVG: 52360 60.7228 48.2651 -8.08608 33.9327 24.7129 144.141 13.666 35.208 38.3225 GPRESSAVG: 52360 56.1278 52.837 -12.7133 53.5231 24.7097 143.439 13.6015 42.2094 44.6356 TIMING: 52360 CPU: 164.156, 0.00310907/step Wall: 164.156, 0.00310907/step, 0.386596 hours remaining, 233.300781 MB of memory in use. ENERGY: 52360 3940.5901 20438.2490 14900.6353 232.1989 -202691.5078 2848.9902 115.1101 0.0000 52015.5896 -108200.1446 298.9343 -160215.7342 -107831.9521 299.4961 119.7988 150.4092 764372.9368 41.2527 41.8244 LDB: ============= START OF LOAD BALANCING ============== 177.413 LDB: Largest compute 7020 load 0.028397 is 14.6% of average load 0.194784 LDB: Average compute 0.004384 is 2.3% of average load 0.194784 LDB: TIME 177.416 LOAD: AVG 0.194784 MAX 0.214242 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.301 MB LDB: TIME 177.417 LOAD: AVG 0.194784 MAX 0.214242 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.312 MB LDB: TIME 177.417 LOAD: AVG 0.194784 MAX 0.214242 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.312 MB LDB: ============== END OF LOAD BALANCING =============== 177.419 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 177.424 PRESSURE: 52400 78.0917 3.81322 149.37 -47.0315 -272.115 -113.891 65.0079 -199.685 -165.258 GPRESSURE: 52400 28.4682 21.1241 113.819 -131.34 -237.901 -95.8691 18.2187 -230.129 -82.7264 PRESSAVG: 52400 -59.7412 29.1213 111.751 -3.94084 97.8031 -23.9191 43.9891 -135.452 -84.4736 GPRESSAVG: 52400 -50.9574 17.3455 108.202 -11.6816 96.739 -31.5129 45.3364 -123.383 -91.6549 TIMING: 52400 CPU: 164.291, 0.00337408/step Wall: 164.291, 0.00337407/step, 0.41951 hours remaining, 234.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52400 3882.9082 20554.8227 14961.7431 238.5732 -202523.7686 2674.1945 118.0648 0.0000 51817.0787 -108276.3832 297.7935 -160093.4620 -107929.0737 299.1009 -119.7603 -97.3864 765936.3163 -15.4706 -15.2911 PRESSURE: 52440 -442.751 169.483 298.48 120.25 2.88696 -26.0029 140.985 -103.545 -206.459 GPRESSURE: 52440 -334.082 222.701 392.175 199.437 -35.0546 -6.68543 60.3411 -97.1777 -183.469 PRESSAVG: 52440 -60.0233 -23.1168 257.364 -78.8462 43.9234 73.8767 134.524 -0.648682 21.8482 GPRESSAVG: 52440 -65.4005 -19.7151 266.841 -68.9539 42.2099 86.8522 127.38 -21.4143 28.1404 TIMING: 52440 CPU: 164.415, 0.00310739/step Wall: 164.415, 0.00310739/step, 0.386318 hours remaining, 235.042969 MB of memory in use. ENERGY: 52440 3908.2211 20474.2003 14949.6733 243.1595 -202720.8576 2816.0449 113.0694 0.0000 51854.3112 -108362.1779 298.0074 -160216.4891 -107997.3209 298.5759 -215.4409 -184.2020 766111.3702 1.9161 1.6500 PRESSURE: 52480 -118.077 182.193 223.291 136.31 -188.165 60.0321 56.9627 -28.5202 -438.683 GPRESSURE: 52480 -74.2815 43.8651 200.56 149.061 -180.762 110.586 4.13701 -47.0523 -415.396 PRESSAVG: 52480 -75.764 31.4739 208.363 -12.4802 27.7698 151.589 40.0612 65.5526 73.2514 GPRESSAVG: 52480 -78.9612 28.8948 197.457 -16.907 24.9292 133.218 54.7744 73.6277 78.0602 TIMING: 52480 CPU: 164.539, 0.00309082/step Wall: 164.539, 0.00309082/step, 0.384224 hours remaining, 235.042969 MB of memory in use. ENERGY: 52480 3987.8235 20613.7767 14941.9551 252.4252 -202988.5440 2877.9924 110.3892 0.0000 51810.7895 -108393.3925 297.7573 -160204.1820 -108048.4859 298.5027 -248.3083 -223.4797 765720.5374 8.4190 8.0094 PRESSURE: 52520 126.083 -67.9261 186.615 -108.895 -621.673 166.723 128.015 67.5181 -0.877848 GPRESSURE: 52520 122.977 -37.6526 240.822 29.6691 -523.733 178.479 177.07 -15.3828 -21.0481 PRESSAVG: 52520 -41.8576 105.414 167.973 66.1864 5.10654 126.945 47.3744 25.9714 -58.9685 GPRESSAVG: 52520 -35.1851 99.7275 175.886 76.1313 8.80153 139.317 32.8406 28.9619 -68.2672 TIMING: 52520 CPU: 164.662, 0.00308857/step Wall: 164.662, 0.00308857/step, 0.383909 hours remaining, 235.042969 MB of memory in use. ENERGY: 52520 3992.4656 20682.8703 14919.1765 228.1624 -202833.0775 2811.7782 115.6261 0.0000 51695.9919 -108387.0066 297.0976 -160082.9984 -108040.2937 297.7135 -165.4894 -140.6014 766143.2941 -31.9065 -31.5503 PRESSURE: 52560 -113.494 222.276 -49.8822 189.426 16.4212 -270.56 -40.6154 -297.119 -302.096 GPRESSURE: 52560 -95.8502 211.477 -73.2276 100.406 40.21 -213.048 59.1057 -421.84 -255.813 PRESSAVG: 52560 -21.3886 90.9849 63.0881 43.8112 129.835 -13.6545 55.3502 -73.4351 -35.3741 GPRESSAVG: 52560 -21.2015 108.261 69.5735 31.2814 130.367 -17.6423 62.424 -74.7362 -36.5769 TIMING: 52560 CPU: 164.786, 0.00309786/step Wall: 164.786, 0.00309786/step, 0.38503 hours remaining, 235.042969 MB of memory in use. ENERGY: 52560 3977.0846 20532.2989 14962.7363 256.9350 -202632.6677 2734.2717 120.2483 0.0000 51692.8834 -108356.2096 297.0797 -160049.0930 -107996.7795 298.1390 -133.0564 -103.8178 765072.8972 24.3574 24.1961 PRESSURE: 52600 -83.7311 -65.136 27.3895 -92.0982 -170.493 -131.924 32.4611 -57.2877 199.154 GPRESSURE: 52600 9.84457 -48.6654 -24.1148 -21.6409 -164.709 -107.604 100.586 -25.7117 186.219 PRESSAVG: 52600 -51.0441 -120.549 -53.5094 -142.65 49.152 -61.9853 -44.9519 -33.7358 -27.1933 GPRESSAVG: 52600 -47.0954 -129.432 -63.7883 -149.825 44.6344 -54.0838 -50.1281 -45.9959 -25.8187 TIMING: 52600 CPU: 164.909, 0.00307463/step Wall: 164.909, 0.00307462/step, 0.382107 hours remaining, 235.042969 MB of memory in use. ENERGY: 52600 3926.5293 20445.6900 14925.8253 250.7863 -202898.4068 2989.4020 112.2242 0.0000 51874.3814 -108373.5683 298.1228 -160247.9498 -108011.4397 297.6979 -18.3567 10.4516 766807.0702 -9.6951 -9.4266 PRESSURE: 52640 53.1563 -202.744 20.3092 -195.2 80.3863 85.5016 4.2191 157.341 13.3455 GPRESSURE: 52640 98.4563 -282.075 -3.71345 -114.029 107.954 21.6348 94.6237 23.748 -0.24898 PRESSAVG: 52640 21.0556 5.24887 -62.4872 -6.94276 -22.6623 -67.6734 -68.8516 12.7465 40.7917 GPRESSAVG: 52640 11.9682 8.8624 -56.6091 12.8317 -18.2148 -77.3625 -63.1565 20.3334 43.8778 TIMING: 52640 CPU: 165.033, 0.00308767/step Wall: 165.033, 0.00308768/step, 0.383695 hours remaining, 235.042969 MB of memory in use. ENERGY: 52640 3940.3597 20519.4203 14962.4114 233.0233 -203084.4196 3016.3590 102.0318 0.0000 51980.7515 -108330.0625 298.7341 -160310.8141 -107956.1452 297.6531 48.9627 68.7206 765854.6960 13.0617 12.5438 PRESSURE: 52680 -553.312 -199.891 26.5138 -178.086 -244.073 -17.8836 -36.8361 14.2825 -163.519 GPRESSURE: 52680 -539.004 -223.235 76.9249 -160.764 -228.69 -1.98386 -88.6729 -28.6625 -130.042 PRESSAVG: 52680 -117.12 -50.8295 57.19 -31.7428 84.3803 -9.69091 17.1816 42.7966 -39.9265 GPRESSAVG: 52680 -108.87 -60.2532 57.383 -30.6454 82.3767 -4.04553 13.3899 51.787 -43.6335 TIMING: 52680 CPU: 165.157, 0.00309816/step Wall: 165.157, 0.00309816/step, 0.384964 hours remaining, 235.042969 MB of memory in use. ENERGY: 52680 3945.4962 20502.6563 14941.4844 244.5632 -202731.5986 2543.2511 116.3078 0.0000 52165.8659 -108271.9737 299.7979 -160437.8395 -107897.8523 298.5475 -320.3012 -299.2451 767277.8662 -24.2221 -23.3756 PRESSURE: 52720 -565.148 -34.1172 -147.496 -30.9558 60.4926 112.575 -222.091 149.816 -322.627 GPRESSURE: 52720 -520.248 42.9198 -23.4998 141.432 83.9609 12.539 -182.395 149.902 -314.213 PRESSAVG: 52720 -107.085 -80.9659 13.8566 -62.9971 46.7151 93.4012 -63.5457 125.447 -13.2408 GPRESSAVG: 52720 -109.252 -71.3463 18.4923 -68.5757 48.5524 88.2578 -67.4039 107.455 -12.7834 TIMING: 52720 CPU: 165.28, 0.00309268/step Wall: 165.28, 0.00309268/step, 0.384248 hours remaining, 235.042969 MB of memory in use. ENERGY: 52720 3954.2417 20717.4725 14885.9658 251.9409 -202798.3127 2674.7473 124.9000 0.0000 51899.0899 -108289.9545 298.2648 -160189.0444 -107937.2663 298.5003 -275.7607 -250.1665 766122.0339 -24.5370 -24.4945 PRESSURE: 52760 -180.378 148.323 175.06 129.815 -56.7615 424.439 156.693 421.172 -466.97 GPRESSURE: 52760 -180.274 1.34097 189.394 22.3453 8.0805 379.929 133.966 381.206 -444.343 PRESSAVG: 52760 -161.37 9.79658 -100.97 2.60465 159.15 26.5217 -157.266 61.4052 19.9105 GPRESSAVG: 52760 -163.919 9.70833 -101.61 -11.7173 162.73 23.351 -157.821 72.6652 19.841 TIMING: 52760 CPU: 165.405, 0.00311397/step Wall: 165.405, 0.00311397/step, 0.386859 hours remaining, 235.042969 MB of memory in use. ENERGY: 52760 4016.6032 20490.0005 14979.6976 250.4201 -202325.6697 2436.5304 118.4975 0.0000 51817.2352 -108216.6851 297.7944 -160033.9203 -107854.8951 298.6584 -234.7029 -205.5122 767448.8023 5.8969 6.2175 PRESSURE: 52800 -354.339 -26.0054 -189.776 -57.9267 -41.1788 -143.259 -193.376 -207.238 335.21 GPRESSURE: 52800 -288.636 62.1626 -175.77 -33.4197 -11.657 -78.3596 -183.878 -131.705 282.272 PRESSAVG: 52800 -88.8189 -6.55383 -26.732 -33.5059 75.4993 142.947 -38.7208 99.3385 19.1481 GPRESSAVG: 52800 -87.1638 -6.66225 -29.9579 -34.7343 73.1039 152.907 -32.2582 105.956 18.2573 TIMING: 52800 CPU: 165.53, 0.0031167/step Wall: 165.53, 0.00311671/step, 0.387164 hours remaining, 235.042969 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: 52800 3971.2855 20585.5284 14909.6952 252.3535 -202860.3823 2945.8340 105.6485 0.0000 52007.9673 -108082.0700 298.8905 -160090.0373 -107714.7892 298.5827 -20.1026 -6.0069 766491.3229 1.9428 1.3991 PRESSURE: 52840 -151.229 38.9427 185.06 -7.35686 -66.4636 243.119 147.61 186.895 121.176 GPRESSURE: 52840 -150.239 56.337 156.508 0.822155 68.1187 284.462 158.983 62.2157 81.031 PRESSAVG: 52840 -86.5665 45.1084 2.66355 1.23758 49.6775 121.79 -8.41331 46.471 75.1086 GPRESSAVG: 52840 -89.2091 43.0658 0.317331 15.1501 47.8096 117.777 -10.6608 39.357 81.4312 TIMING: 52840 CPU: 165.654, 0.0031011/step Wall: 165.654, 0.00310109/step, 0.38519 hours remaining, 235.042969 MB of memory in use. ENERGY: 52840 3936.2887 20551.8847 14936.8360 241.3396 -202727.9112 2660.1081 108.6921 0.0000 52297.3541 -107995.4078 300.5536 -160292.7618 -107628.9861 299.5975 -32.1721 -0.3632 765810.5375 12.7399 13.3439 PRESSURE: 52880 -95.64 29.7994 59.1727 -32.9537 -44.9368 -156.155 51.1663 -163.394 -240.835 GPRESSURE: 52880 -13.8467 60.8013 77.2244 -12.3888 -61.8701 -189.434 117.296 -49.7323 -258.067 PRESSAVG: 52880 -24.6908 130.994 115.707 80.2424 81.2157 185.453 87.2606 161.544 -16.3929 GPRESSAVG: 52880 -24.3799 127.943 110.756 83.133 81.6903 187.146 95.3742 157.379 -17.8632 TIMING: 52880 CPU: 165.777, 0.0030875/step Wall: 165.777, 0.0030875/step, 0.383468 hours remaining, 235.042969 MB of memory in use. ENERGY: 52880 4054.6875 20848.7598 14880.1632 251.7420 -202814.3199 2681.5320 108.8445 0.0000 51957.5989 -108030.9919 298.6010 -159988.5909 -107675.4789 299.3144 -127.1374 -111.2612 765341.2103 13.3774 13.1491 PRESSURE: 52920 66.9334 -12.1392 -7.46137 -105.781 58.3324 261.649 50.8748 185.51 137.841 GPRESSURE: 52920 84.6406 -127.109 -102.27 -46.1962 141.997 174.185 16.1072 267.619 143.603 PRESSAVG: 52920 75.1109 96.9402 14.331 13.6863 -107.281 47.2315 52.64 8.25492 14.319 GPRESSAVG: 52920 78.3738 99.4516 22.7685 10.1993 -105.198 48.3639 48.6949 12.2038 10.3216 TIMING: 52920 CPU: 165.903, 0.00314721/step Wall: 165.903, 0.00314721/step, 0.390849 hours remaining, 235.042969 MB of memory in use. ENERGY: 52920 3965.2777 20768.5321 14930.9860 241.5685 -203442.0818 3198.5890 118.1709 0.0000 52124.4882 -108094.4695 299.5601 -160218.9576 -107735.2422 299.8327 87.7023 123.4134 766102.5131 -5.9502 -5.5008 PRESSURE: 52960 -43.8132 -84.0332 -215.706 -163.765 342.84 -35.1849 -229.448 -88.3876 361.846 GPRESSURE: 52960 33.4531 -46.6605 -121.958 -115.337 297.761 15.6571 -70.6018 32.7736 400.562 PRESSAVG: 52960 -173.607 21.4839 40.4708 -64.2655 199.184 153.25 54.9969 71.9114 32.3255 GPRESSAVG: 52960 -175.321 25.1923 35.7985 -66.0029 200.825 149.17 55.4154 69.8663 31.9179 TIMING: 52960 CPU: 166.029, 0.00314801/step Wall: 166.029, 0.00314801/step, 0.390913 hours remaining, 235.042969 MB of memory in use. ENERGY: 52960 3959.5482 20673.5474 14949.7814 251.9589 -203481.1471 3268.7827 124.9367 0.0000 52181.7755 -108070.8164 299.8894 -160252.5919 -107708.1889 299.4441 220.2909 243.9253 764885.8774 19.3008 19.1405 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 -210.689 358.553 -1.4369 293.938 10.2275 106.662 -10.9007 110.46 237.039 GPRESSURE: 53000 -177.23 286.24 -63.9632 112.976 36.1843 132.719 -42.9061 -27.3519 272.58 PRESSAVG: 53000 -18.0594 152.584 -30.5966 82.9451 84.8562 27.7458 -46.4461 9.54385 -22.4297 GPRESSAVG: 53000 -20.3682 148.187 -32.2461 71.6491 80.8757 24.7084 -44.5637 14.1566 -17.5179 TIMING: 53000 CPU: 166.205, 0.00441344/step Wall: 166.205, 0.00441343/step, 0.548001 hours remaining, 235.042969 MB of memory in use. ENERGY: 53000 4038.5637 20787.2592 14908.7864 245.2584 -202826.5334 2800.2789 127.8374 0.0000 51927.6940 -107990.8553 298.4292 -159918.5493 -107635.8479 299.7441 12.1925 43.8450 766105.6615 14.7890 14.3299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 PRESSURE: 53040 -166.092 75.7852 -219.284 50.7861 191.264 -148.072 -244.98 -56.5368 -295.669 GPRESSURE: 53040 -43.8872 110.643 -176.887 187.956 152.324 -102.545 -170.216 27.8917 -312.857 PRESSAVG: 53040 -98.695 -14.9487 21.3517 -59.7483 -22.7428 -15.3544 8.80329 40.7897 -15.82 GPRESSAVG: 53040 -94.9012 -19.9043 14.773 -46.4538 -22.8884 -22.0541 16.8109 32.642 -19.7867 TIMING: 53040 CPU: 166.332, 0.00315599/step Wall: 166.332, 0.00315599/step, 0.391834 hours remaining, 235.042969 MB of memory in use. ENERGY: 53040 3999.4703 20588.9728 14918.4277 246.4390 -203008.7773 2784.1628 121.8851 0.0000 52358.2374 -107991.1822 300.9035 -160349.4196 -107612.0880 299.9025 -90.1656 -68.1401 765946.2346 -45.7526 -45.8588 PRESSURE: 53080 -291.303 -41.7391 -26.3798 -21.8279 55.3551 98.0484 -47.9417 229.926 -193.782 GPRESSURE: 53080 -251.801 -100.073 -53.454 -48.8835 163.91 -1.22625 -124.93 200.512 -248.431 PRESSAVG: 53080 -74.2964 51.6373 26.1439 47.8048 54.2529 -132.047 0.64719 -27.3876 51.5282 GPRESSAVG: 53080 -73.6532 57.7806 33.1795 37.7021 54.221 -127.849 -12.4273 -19.5276 50.5327 TIMING: 53080 CPU: 166.457, 0.00312186/step Wall: 166.457, 0.00312186/step, 0.387562 hours remaining, 235.042969 MB of memory in use. ENERGY: 53080 3975.3594 20458.4883 14872.0671 251.2784 -202693.9253 2898.1717 113.7772 0.0000 51991.9036 -108132.8795 298.7982 -160124.7831 -107763.3873 299.5026 -143.2433 -112.1073 766117.6333 10.4949 10.3668 PRESSURE: 53120 -333.26 -7.78861 100.773 42.4033 -354.743 -84.1434 55.8793 44.3667 -344.282 GPRESSURE: 53120 -258.615 49.9247 181.188 29.2083 -370.025 53.6561 -25.7974 78.617 -330.978 PRESSAVG: 53120 -67.2794 -52.8751 -24.5849 -16.8085 117.007 -58.0854 -57.0643 72.3908 -11.5918 GPRESSAVG: 53120 -70.693 -50.7274 -29.2932 -6.27488 123.285 -50.6501 -57.7177 57.9619 -14.3395 TIMING: 53120 CPU: 166.581, 0.00311491/step Wall: 166.581, 0.00311491/step, 0.386665 hours remaining, 235.042969 MB of memory in use. ENERGY: 53120 4069.1494 20526.6766 14916.3246 247.8633 -202767.1218 2820.5478 108.4695 0.0000 51881.9445 -108196.1462 298.1662 -160078.0907 -107839.9361 299.1645 -344.0948 -319.8728 765598.9182 12.7118 12.7508 PRESSURE: 53160 -162.933 -41.7786 -90.0937 -19.9498 283.752 -0.581317 -94.4415 68.4022 -339.378 GPRESSURE: 53160 -86.4708 -11.799 -182.871 46.2965 251.786 -14.992 15.4739 -33.5735 -299.451 PRESSAVG: 53160 35.7484 34.1098 0.383241 74.2706 49.3315 -92.6294 -29.2642 4.38953 49.5479 GPRESSAVG: 53160 37.758 27.9778 -1.13357 65.0487 42.9045 -90.9857 -29.2686 14.9123 54.0535 TIMING: 53160 CPU: 166.706, 0.00313097/step Wall: 166.706, 0.00313097/step, 0.388623 hours remaining, 235.042969 MB of memory in use. ENERGY: 53160 3972.0858 20716.8197 14911.4224 230.8505 -202769.6603 2705.7955 111.9031 0.0000 51934.9905 -108185.7927 298.4711 -160120.7833 -107831.3099 298.9360 -72.8530 -44.7120 765197.1051 44.8759 44.9054 PRESSURE: 53200 -189.79 115.449 248.244 80.9472 -49.4474 -23.5942 254.292 -5.13721 -493.588 GPRESSURE: 53200 -135.689 25.8594 229.606 160.012 23.8952 59.9847 161.379 -86.3779 -549.855 PRESSAVG: 53200 -53.6269 107.082 -89.937 99.8457 70.8659 -62.2366 -80.4569 -16.6747 -95.396 GPRESSAVG: 53200 -52.1983 116.031 -78.3587 103.364 74.0739 -67.1898 -79.3577 -13.7228 -99.1222 TIMING: 53200 CPU: 166.83, 0.00307936/step Wall: 166.83, 0.00307936/step, 0.382183 hours remaining, 235.042969 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: 53200 3984.5010 20586.9673 14960.0208 256.1829 -202959.3876 2879.8808 115.3554 0.0000 52026.3232 -108150.1563 298.9960 -160176.4795 -107803.7840 299.0755 -244.2751 -220.5495 765615.8288 -26.0523 -25.7489 PRESSURE: 53240 21.5767 102.06 -31.5073 81.4334 166.599 50.5386 10.4044 -4.94507 212.525 GPRESSURE: 53240 78.3008 115.82 -20.7414 107.255 178.752 -4.74497 56.6436 -11.548 211.982 PRESSAVG: 53240 -93.1417 98.0857 3.18996 63.4415 16.5792 -1.53257 35.3681 -32.1668 27.9669 GPRESSAVG: 53240 -93.076 90.3067 -2.09127 64.8257 16.842 2.36953 47.8391 -39.4472 27.448 TIMING: 53240 CPU: 166.954, 0.00311911/step Wall: 166.954, 0.00311911/step, 0.387082 hours remaining, 235.042969 MB of memory in use. ENERGY: 53240 4010.1085 20439.7112 15036.1815 241.6309 -202661.0529 2907.6148 116.6578 0.0000 51759.2697 -108149.8786 297.4612 -159909.1482 -107796.9371 299.0965 133.5669 156.3449 766177.9958 -16.1985 -16.2620 PRESSURE: 53280 -143.322 -34.9981 185.804 -27.0084 -30.5036 146.862 169.313 38.1053 -344.567 GPRESSURE: 53280 -125.305 -2.52154 345.373 -18.8006 11.548 126.48 -9.84032 -159.418 -313.049 PRESSAVG: 53280 9.95695 24.8904 87.9046 17.1838 6.28405 132.582 99.0939 49.4118 -85.8113 GPRESSAVG: 53280 10.0629 28.6263 90.5265 15.6007 3.37429 128.282 80.1516 49.0147 -82.0408 TIMING: 53280 CPU: 167.078, 0.00309584/step Wall: 167.078, 0.00309584/step, 0.384159 hours remaining, 235.042969 MB of memory in use. ENERGY: 53280 3986.6909 20610.3906 14922.4034 253.0539 -202767.1416 2842.0227 108.5975 0.0000 51835.1513 -108208.8312 297.8973 -160043.9825 -107865.1737 298.4363 -172.7975 -142.2686 766312.6385 -23.1901 -22.8679 PRESSURE: 53320 180.409 -40.9377 -282.631 -34.2815 -176.981 87.7485 -285.301 -39.3937 251.366 GPRESSURE: 53320 269.522 -42.4934 -331.9 -135.495 -155.54 114.566 -294.254 14.8061 227.027 PRESSAVG: 53320 -36.7299 42.6026 27.5079 49.7399 95.4858 176.998 17.2863 58.4428 26.1752 GPRESSAVG: 53320 -35.8973 36.0243 21.6484 54.5723 98.7507 181.757 32.3103 67.2387 22.4042 TIMING: 53320 CPU: 167.202, 0.00308964/step Wall: 167.202, 0.00308964/step, 0.383355 hours remaining, 235.042969 MB of memory in use. ENERGY: 53320 3942.4456 20513.3858 14939.0895 252.1107 -202872.2738 2953.2767 112.1647 0.0000 51963.0196 -108196.7812 298.6322 -160159.8008 -107829.7348 298.7485 84.9313 113.6695 765271.4162 28.3103 28.4192 PRESSURE: 53360 -121.802 17.3391 152.495 -27.2505 23.5805 361.352 183.775 315.993 -180.809 GPRESSURE: 53360 6.01889 19.4171 133.592 -57.3553 47.5947 297.48 176.929 200.357 -263.237 PRESSAVG: 53360 -98.5963 11.0999 -8.83012 -0.137848 -0.314634 157.539 2.52284 63.9093 25.0544 GPRESSAVG: 53360 -94.9163 14.1425 -6.69605 6.09669 -4.49307 154.909 -3.20705 61.2702 27.2111 TIMING: 53360 CPU: 167.326, 0.00310536/step Wall: 167.326, 0.00310536/step, 0.385271 hours remaining, 235.042969 MB of memory in use. ENERGY: 53360 4014.4884 20610.4865 14918.1689 232.5949 -203280.2846 3133.9669 116.2686 0.0000 51985.2084 -108269.1020 298.7597 -160254.3104 -107921.5632 299.3695 -93.0101 -69.8745 764543.5938 -24.6188 -24.0661 PRESSURE: 53400 -69.8427 199.626 -321.787 124.331 -271.47 122.779 -295.284 133.892 -209.259 GPRESSURE: 53400 -22.4272 205.45 -374.066 58.1249 -253.484 128.465 -335.523 198.377 -212.088 PRESSAVG: 53400 102.705 -14.6336 30.8904 -79.913 27.4112 154.181 53.9364 130.933 -16.804 GPRESSAVG: 53400 96.0876 -6.88152 33.7741 -89.8228 32.5401 160.418 49.227 138.219 -16.5655 TIMING: 53400 CPU: 167.451, 0.00311823/step Wall: 167.451, 0.00311823/step, 0.386834 hours remaining, 235.042969 MB of memory in use. ENERGY: 53400 3991.5648 20576.2448 14929.9628 233.3244 -202859.4996 2716.6329 115.8904 0.0000 51920.3367 -108375.5429 298.3869 -160295.8796 -108023.6234 298.8980 -183.5239 -162.6665 764828.2469 37.7706 37.3541 PRESSURE: 53440 -116.191 1.47213 30.4657 -105.826 -135.408 89.3075 85.9877 103.993 -33.7122 GPRESSURE: 53440 -53.0294 115.471 91.1341 -84.8633 -97.9228 117.287 47.6302 94.9485 -45.8119 PRESSAVG: 53440 16.4606 219.94 -210.417 131.647 -27.6112 80.6927 -162.65 108.184 33.3736 GPRESSAVG: 53440 19.4034 215.343 -208.316 134.888 -30.5308 80.3175 -167.816 106.453 31.9683 TIMING: 53440 CPU: 167.575, 0.00309948/step Wall: 167.575, 0.00309948/step, 0.384474 hours remaining, 235.042969 MB of memory in use. ENERGY: 53440 3928.4015 20363.7809 14934.4125 242.2049 -202725.3897 2710.2641 111.6497 0.0000 52027.5132 -108407.1629 299.0028 -160434.6761 -108045.6615 298.3710 -95.1037 -65.5880 765246.9382 7.4077 6.9470 PRESSURE: 53480 153.321 221.618 -347.773 92.5711 239.99 -55.9711 -304.667 -62.5287 156.121 GPRESSURE: 53480 169.149 198.255 -244.653 36.3575 297.196 -52.7522 -205.893 34.2174 156.94 PRESSAVG: 53480 -122.2 146.95 -96.2367 17.5749 -2.39496 134.538 -51.4692 129.144 -35.6676 GPRESSAVG: 53480 -125.678 137.912 -107.581 19.4536 -1.85454 136.838 -36.6302 121.96 -34.5552 TIMING: 53480 CPU: 167.698, 0.00308019/step Wall: 167.698, 0.00308019/step, 0.382046 hours remaining, 235.042969 MB of memory in use. ENERGY: 53480 3972.6932 20404.1929 14931.1587 258.5766 -202962.5811 2904.1097 106.3251 0.0000 51970.1123 -108415.4126 298.6729 -160385.5249 -108047.0517 297.9822 183.1439 207.7614 765014.2512 -53.4209 -54.0292 PRESSURE: 53520 -7.85471 -35.3661 115.181 -141.174 -78.7088 -156.371 183.491 -149.378 457.279 GPRESSURE: 53520 -47.5997 -43.462 132.012 102.067 4.13458 -158.028 38.5307 -222.719 507.873 PRESSAVG: 53520 -71.9343 123.581 -114.22 10.5003 99.9381 -41.29 -63.1783 -19.4731 -16.7325 GPRESSAVG: 53520 -72.0126 122.47 -109.302 16.0563 101.056 -47.1573 -71.7653 -17.2236 -17.7038 TIMING: 53520 CPU: 167.822, 0.00311216/step Wall: 167.822, 0.00311216/step, 0.385977 hours remaining, 235.042969 MB of memory in use. ENERGY: 53520 3913.7960 20415.6989 14995.7424 267.1609 -202712.6827 2760.3320 104.2796 0.0000 51960.4488 -108295.2240 298.6174 -160255.6728 -107934.1167 297.9104 123.5719 154.8027 764915.9728 3.7571 3.7800 PRESSURE: 53560 -80.5238 -119.974 50.9424 -188.459 411.363 126.116 102.037 136.709 -7.88898 GPRESSURE: 53560 -41.0214 6.87438 143.164 -224.895 377.647 97.2757 33.9575 66.5742 45.487 PRESSAVG: 53560 14.332 90.4842 -80.1687 3.7674 30.0899 -3.76241 -9.53256 5.11493 -44.5492 GPRESSAVG: 53560 14.6439 93.7566 -75.069 -3.89461 26.3652 -6.68757 -4.44894 8.17988 -42.0386 TIMING: 53560 CPU: 167.946, 0.00308351/step Wall: 167.946, 0.00308352/step, 0.38239 hours remaining, 235.042969 MB of memory in use. ENERGY: 53560 3961.9116 20524.7952 14968.2998 235.7531 -202737.9412 2872.2030 109.1458 0.0000 51843.2504 -108222.5824 297.9439 -160065.8328 -107864.2450 298.3876 107.6501 127.3708 764810.3532 -0.0424 -0.3432 PRESSURE: 53600 -273.06 127.371 -145.816 63.5715 -153.727 -123.448 -141.166 -130.928 -39.7144 GPRESSURE: 53600 -283.768 175.01 -102.123 -59.8329 -40.0691 -103.955 67.309 -24.3079 -58.3738 PRESSAVG: 53600 -75.7474 38.2436 -17.2422 -22.5702 79.7558 -125.386 4.14037 -132.828 25.5851 GPRESSAVG: 53600 -76.3535 37.1611 -20.1085 -27.4273 80.7776 -116.24 4.22903 -138.657 24.9201 TIMING: 53600 CPU: 168.07, 0.00311399/step Wall: 168.07, 0.00311399/step, 0.386135 hours remaining, 235.042969 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: 53600 3941.0266 20592.8509 14929.8799 248.0703 -203016.8858 2979.7596 110.5370 0.0000 51955.7964 -108258.9650 298.5907 -160214.7614 -107895.4948 298.3752 -155.5003 -127.4038 764415.2094 9.8645 9.7814 PRESSURE: 53640 -491.201 143.747 -42.4676 85.8345 -217.539 167.556 -48.8824 185.527 -442.188 GPRESSURE: 53640 -467.58 122.288 4.05834 27.1703 -220.081 175.52 -92.5191 154.877 -396.328 PRESSAVG: 53640 -73.8087 30.7656 -62.2971 -32.3021 118.393 -49.3853 -73.0218 -35.96 -14.4796 GPRESSAVG: 53640 -72.2699 32.2384 -61.0791 -17.107 116.476 -54.1909 -82.048 -41.4273 -15.8306 TIMING: 53640 CPU: 168.196, 0.00313244/step Wall: 168.196, 0.00313244/step, 0.388387 hours remaining, 235.042969 MB of memory in use. ENERGY: 53640 4044.9627 20505.2230 14910.7595 262.2179 -202399.5635 2260.7229 110.1901 0.0000 52018.5313 -108286.9561 298.9512 -160305.4875 -107916.9919 299.1628 -383.6429 -361.3300 765241.7838 10.0347 9.4585 PRESSURE: 53680 -190.917 -167.784 168.548 -192.301 -26.8069 -30.4937 186.053 72.1861 -0.0152663 GPRESSURE: 53680 -166.697 -233.925 75.3016 -133.872 30.2775 -42.5505 51.3846 28.845 -15.7831 PRESSAVG: 53680 -80.3088 18.808 -67.2061 -26.0938 22.7563 -129.121 -57.2778 -75.1447 72.1704 GPRESSAVG: 53680 -76.4852 13.2161 -66.5915 -38.7404 26.4553 -129.779 -53.2676 -61.9192 66.1415 TIMING: 53680 CPU: 168.319, 0.00308316/step Wall: 168.319, 0.00308316/step, 0.382243 hours remaining, 235.042969 MB of memory in use. ENERGY: 53680 3950.2033 20679.6732 14973.1383 246.6453 -203236.9458 3094.4037 126.6912 0.0000 51863.7732 -108302.4177 298.0618 -160166.1908 -107940.5819 298.6055 -72.5796 -50.7342 764229.9656 4.8726 5.3706 PRESSURE: 53720 -564.473 184.707 -276.452 220.477 -7.48505 -32.0119 -309.801 80.8177 -432.047 GPRESSURE: 53720 -489.327 152.418 -184.056 148.545 -19.8133 -11.2392 -395.243 55.6947 -431.44 PRESSAVG: 53720 46.9001 53.3165 47.8384 57.1726 108.295 -98.9606 48.6455 23.7666 4.75613 GPRESSAVG: 53720 35.4064 60.2335 47.3757 63.8206 115.766 -98.5645 39.9256 18.01 6.98323 TIMING: 53720 CPU: 168.443, 0.00309907/step Wall: 168.443, 0.00309906/step, 0.384181 hours remaining, 235.042969 MB of memory in use. ENERGY: 53720 3961.9611 20780.3806 14963.8697 256.0816 -203083.5564 2673.2070 122.1196 0.0000 52008.9923 -108316.9445 298.8964 -160325.9369 -107949.7340 298.8276 -334.6685 -313.5268 764547.7095 53.3170 52.7186 PRESSURE: 53760 -21.7308 50.6054 388.12 102.111 -542.087 -193.823 300.774 -169.024 37.1958 GPRESSURE: 53760 6.51587 -22.9805 417.53 38.2016 -442.667 -187.626 209.123 -81.7246 -3.36488 PRESSAVG: 53760 82.0103 -3.49104 25.4135 40.4231 -137.265 91.2393 -41.4907 167.835 -73.9347 GPRESSAVG: 53760 84.9928 -6.05659 24.1556 30.4101 -145.427 88.9501 -35.6868 167.587 -68.0334 TIMING: 53760 CPU: 168.567, 0.00309611/step Wall: 168.567, 0.00309611/step, 0.38378 hours remaining, 235.042969 MB of memory in use. ENERGY: 53760 4010.5168 20631.4709 14930.1801 238.9775 -202673.9476 2644.2593 117.9846 0.0000 51823.7214 -108276.8371 297.8316 -160100.5586 -107928.5172 298.6700 -175.5405 -146.5054 764712.3962 -43.0631 -42.8225 PRESSURE: 53800 -111.26 3.73473 218.145 57.0549 21.7289 335.093 180.089 295.977 16.4918 GPRESSURE: 53800 -19.5718 41.1662 264.095 51.4479 16.4863 270.948 151.51 263.181 13.2084 PRESSAVG: 53800 22.7113 -47.4942 174.114 6.5225 -98.6404 -20.8505 97.404 -25.9633 68.461 GPRESSAVG: 53800 18.8221 -58.9967 169.974 17.6482 -88.6047 -17.5395 103.458 -20.9452 61.8542 TIMING: 53800 CPU: 168.691, 0.00309761/step Wall: 168.691, 0.00309761/step, 0.383932 hours remaining, 235.042969 MB of memory in use. ENERGY: 53800 3939.3486 20424.2395 14954.1814 261.5855 -203056.8943 2968.3777 110.9035 0.0000 52191.6355 -108206.6226 299.9460 -160398.2581 -107842.7360 298.2957 -24.3464 3.3743 764839.8926 -2.4894 -2.6428 PRESSURE: 53840 259.702 -84.4764 127.888 -46.9534 61.1738 80.7673 178.744 12.0591 144.595 GPRESSURE: 53840 242.403 -3.30451 -13.5694 -61.2065 165.507 210.74 192.012 -11.4593 146.226 PRESSAVG: 53840 135.211 -47.8588 -28.8097 3.10968 -4.60111 169.235 -7.9088 106.778 29.4039 GPRESSAVG: 53840 149.534 -38.9919 -24.5121 -9.86649 -17.198 173.641 -8.95001 96.8654 29.0178 TIMING: 53840 CPU: 168.815, 0.0031/step Wall: 168.815, 0.00309999/step, 0.384193 hours remaining, 235.042969 MB of memory in use. ENERGY: 53840 4037.4125 20714.8850 14941.6535 255.0551 -203532.8709 3187.4000 113.1492 0.0000 52073.2405 -108210.0750 299.2656 -160283.3155 -107839.6738 299.2095 155.1569 184.7120 764296.2019 53.3381 53.7845 PRESSURE: 53880 -275.293 171.217 135.099 139.231 -147.314 232.727 116.303 245.325 107.676 GPRESSURE: 53880 -201.11 230.056 70.9652 62.7675 -183.31 263.166 109.595 109.953 153.769 PRESSAVG: 53880 35.5977 -60.7911 28.6089 -51.3741 35.1426 120.854 45.1028 99.0891 -14.7857 GPRESSAVG: 53880 20.5124 -53.9502 21.4435 -40.1214 43.053 121.185 43.3182 99.1906 -10.3704 TIMING: 53880 CPU: 168.938, 0.00309261/step Wall: 168.938, 0.00309261/step, 0.383244 hours remaining, 235.042969 MB of memory in use. ENERGY: 53880 3983.3434 20632.2987 14917.2706 249.7237 -202840.1203 2727.8899 111.0535 0.0000 51916.2685 -108302.2720 298.3635 -160218.5405 -107949.3801 299.2773 -104.9771 -76.8834 765301.1829 18.6515 17.7317 PRESSURE: 53920 216.275 108.824 7.83678 26.3363 24.0542 142.118 -42.3041 166.615 218.964 GPRESSURE: 53920 223.522 -37.0714 -6.77178 53.6951 144.981 14.2672 -53.0872 276.552 183.652 PRESSAVG: 53920 7.52718 56.8071 29.639 -3.65597 35.9307 75.6837 -13.5435 86.1916 -6.84549 GPRESSAVG: 53920 14.6248 47.326 43.8959 2.29553 29.2012 64.2728 -18.2594 84.8334 -4.55096 TIMING: 53920 CPU: 169.063, 0.00312225/step Wall: 169.063, 0.00312225/step, 0.386882 hours remaining, 235.042969 MB of memory in use. ENERGY: 53920 3934.3506 20625.2079 14962.5583 250.3102 -203000.6486 2844.0598 113.2003 0.0000 51936.1772 -108334.7842 298.4779 -160270.9614 -107964.6724 298.6446 153.0976 184.0517 763778.7017 12.2041 13.0917 PRESSURE: 53960 336.526 163.655 217.273 85.2511 167.095 136.256 193.117 164.974 63.3561 GPRESSURE: 53960 423.109 250.036 245.035 -80.3866 187.869 174.35 77.496 228.044 43.908 PRESSAVG: 53960 3.77233 132.346 17.4788 41.7785 -58.6194 -8.97501 -13.5487 19.0796 5.11504 GPRESSAVG: 53960 0.334379 131.31 9.80471 27.2003 -54.1461 -6.46053 -3.41806 19.9468 2.42447 TIMING: 53960 CPU: 169.188, 0.00311694/step Wall: 169.188, 0.00311694/step, 0.386189 hours remaining, 235.042969 MB of memory in use. ENERGY: 53960 3948.6771 20551.2950 14971.7920 251.7612 -202748.5021 2700.1260 112.2476 0.0000 51951.3645 -108261.2386 298.5652 -160212.6031 -107896.2026 298.0797 188.9925 218.2954 764735.4171 -16.5774 -17.1291 WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54000 15.491 162.875 71.2814 108.786 -74.2816 226.233 56.0927 273.222 395.962 GPRESSURE: 54000 73.1997 165.1 54.0299 55.7274 -2.47116 204.056 79.8483 185.102 360.895 PRESSAVG: 54000 39.5099 52.7801 64.4773 -9.38901 -64.9533 102.132 41.5917 143.425 -42.9674 GPRESSAVG: 54000 47.637 62.0471 67.1422 -16.9288 -73.8064 102.196 32.0771 146.54 -39.5839 TIMING: 54000 CPU: 169.322, 0.00334484/step Wall: 169.322, 0.00334484/step, 0.414388 hours remaining, 235.042969 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: 54000 3923.3719 20488.0296 14880.0897 243.7845 -202921.4680 2931.0746 118.6752 0.0000 52035.6305 -108300.8121 299.0495 -160336.4426 -107936.0048 298.4780 112.3906 143.8745 764347.7918 -22.8036 -21.9178 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 PRESSURE: 54040 -154.682 -4.13334 189.608 -24.3797 -16.9743 -31.8708 133.619 -14.9339 98.4892 GPRESSURE: 54040 -267.979 -7.14059 110.136 -75.556 154.645 57.5286 125.61 -91.7426 114.131 PRESSAVG: 54040 -140.8 6.77902 -52.0875 -27.8321 93.8015 49.5692 -86.4675 91.424 25.1371 GPRESSAVG: 54040 -148.822 10.9917 -48.8146 -18.1689 102.756 45.9114 -82.467 92.6786 24.003 TIMING: 54040 CPU: 169.479, 0.00394068/step Wall: 169.479, 0.00394069/step, 0.488163 hours remaining, 235.042969 MB of memory in use. ENERGY: 54040 3989.7654 20482.6584 14937.5994 229.7728 -202762.1205 2793.5412 131.9551 0.0000 51951.7364 -108245.0917 298.5673 -160196.8280 -107886.4226 298.6163 -24.3889 0.2655 765072.6029 -7.2872 -7.3542 PRESSURE: 54080 -397.657 11.0892 -37.6475 -18.9442 -257.873 241.777 -114.365 200.591 254.25 GPRESSURE: 54080 -330.101 100.017 13.4749 -31.3865 -236.691 214.202 -107.097 159.434 261.87 PRESSAVG: 54080 -86.5423 -34.2341 37.0271 -56.172 172.658 105.496 -40.8001 89.5809 4.71385 GPRESSAVG: 54080 -79.908 -36.5016 40.147 -59.3629 165.676 113.172 -36.399 85.8362 5.59186 TIMING: 54080 CPU: 169.605, 0.00313435/step Wall: 169.605, 0.00313435/step, 0.388242 hours remaining, 235.042969 MB of memory in use. ENERGY: 54080 4034.7407 20491.7472 14908.6061 260.1343 -203366.9967 3172.6062 123.4008 0.0000 52064.5418 -108311.2195 299.2156 -160375.7613 -107945.7157 299.0183 -133.7601 -101.6407 764816.5623 30.2764 30.4531 PRESSURE: 54120 -153.21 81.0568 138.972 20.5803 148.326 93.9189 77.9789 92.1593 84.5076 GPRESSURE: 54120 -158.856 55.1782 217.762 -11.431 135.405 61.5275 49.1022 42.3422 169.037 PRESSAVG: 54120 51.6319 57.6037 75.7808 11.7999 56.6939 80.038 7.31984 54.542 13.487 GPRESSAVG: 54120 47.3746 45.5843 69.2239 24.8883 59.13 78.6558 -2.50257 62.9787 15.4796 TIMING: 54120 CPU: 169.729, 0.00310958/step Wall: 169.729, 0.00310958/step, 0.385138 hours remaining, 235.042969 MB of memory in use. ENERGY: 54120 4022.3694 20617.4019 14919.7386 244.2243 -203381.0474 3152.9556 115.2641 0.0000 51881.4259 -108427.6676 298.1633 -160309.0935 -108060.1942 298.9047 26.5414 48.5287 765241.7862 40.6043 40.6614 PRESSURE: 54160 40.2832 36.2798 186.326 -23.9034 -148.984 339.033 135.393 328.098 -3.9281 GPRESSURE: 54160 0.0500952 -67.9568 203.012 62.6498 -112.874 314.06 201.577 220.275 81.2751 PRESSAVG: 54160 -100.157 31.5498 18.2283 -32.4114 10.6409 115.42 -32.2557 114.344 36.9304 GPRESSAVG: 54160 -101.308 26.1902 21.4562 -37.514 16.8062 120.144 -24.3144 109.939 30.64 TIMING: 54160 CPU: 169.853, 0.00309733/step Wall: 169.853, 0.00309733/step, 0.383587 hours remaining, 235.042969 MB of memory in use. ENERGY: 54160 4021.7768 20476.9446 14943.4862 274.5998 -202946.1299 2840.7905 106.2019 0.0000 51902.4607 -108379.8693 298.2842 -160282.3301 -108029.1062 297.7887 -37.5429 -10.5161 765296.1044 -17.5287 -17.9540 PRESSURE: 54200 308.419 140.834 -38.6271 65.7834 -43.2822 111.184 -55.9975 65.8236 274.836 GPRESSURE: 54200 435.093 166.91 -133.943 95.3847 -50.6572 156.26 -66.6561 89.1055 240.121 PRESSAVG: 54200 122.146 35.5833 33.6346 -27.4838 -20.8723 122.271 -0.719928 105.771 -62.1476 GPRESSAVG: 54200 124.337 46.597 21.5139 -30.7366 -28.6986 115.619 6.13988 108.204 -55.5846 TIMING: 54200 CPU: 169.976, 0.0030892/step Wall: 169.976, 0.00308919/step, 0.382545 hours remaining, 235.042969 MB of memory in use. ENERGY: 54200 4000.3119 20621.7509 14962.1437 237.5237 -203343.6525 3055.0695 105.4336 0.0000 51912.9488 -108448.4705 298.3444 -160361.4193 -108101.7486 298.3410 179.9910 208.1856 764433.3554 13.0420 13.3513 PRESSURE: 54240 -333.448 269.486 -92.6202 197.555 -99.0962 28.2636 -80.0468 -35.4905 4.54374 GPRESSURE: 54240 -266.892 357.416 -40.7097 155.832 -121.521 78.4357 -129.825 -94.5231 48.9624 PRESSAVG: 54240 9.58576 185.532 59.8392 110.884 -90.7838 101.128 54.7832 26.441 103.495 GPRESSAVG: 54240 15.0677 182.185 65.1425 112.765 -87.5286 102.512 47.4611 23.6138 93.3795 TIMING: 54240 CPU: 170.101, 0.00311078/step Wall: 170.101, 0.00311078/step, 0.385184 hours remaining, 235.042969 MB of memory in use. ENERGY: 54240 3965.9301 20512.2791 14979.6273 262.9646 -203002.9115 2924.4750 104.4290 0.0000 51775.5784 -108477.6280 297.5550 -160253.2064 -108112.8490 298.3521 -142.6667 -113.1502 765138.5402 7.4322 6.9729 PRESSURE: 54280 61.4878 -54.8237 -233.523 -95.0271 -282.816 -239.387 -187.478 -233.737 -97.5329 GPRESSURE: 54280 15.5708 -121.042 -242.623 -10.296 -227.134 -218.944 -88.7627 -147.377 -33.617 PRESSAVG: 54280 52.0729 49.8554 -81.7783 -15.2307 -33.5903 -6.97321 -50.7958 -19.4633 -55.1384 GPRESSAVG: 54280 42.275 54.0512 -84.2657 -13.5442 -31.9718 -0.304384 -43.2635 -19.5675 -46.4104 TIMING: 54280 CPU: 170.225, 0.00309802/step Wall: 170.225, 0.00309802/step, 0.383569 hours remaining, 235.042969 MB of memory in use. ENERGY: 54280 4006.0651 20573.8634 14896.2620 231.3822 -203174.4471 2966.1550 110.9378 0.0000 51920.6511 -108469.1305 298.3887 -160389.7816 -108102.5388 298.1836 -106.2872 -81.7269 764959.3194 -12.2186 -12.0357 PRESSURE: 54320 -86.5025 219.818 146.926 233.125 138.422 216.832 113.749 257.42 -220.459 GPRESSURE: 54320 -154.407 220.398 119.047 129.721 226.826 191.696 155.669 176.944 -144.555 PRESSAVG: 54320 -31.5982 8.61722 -52.3365 2.14114 94.6045 -1.09408 -33.9293 18.3306 69.9533 GPRESSAVG: 54320 -23.0724 -0.577445 -54.0194 -5.06776 93.3174 -6.63497 -38.8036 19.785 62.6696 TIMING: 54320 CPU: 170.349, 0.00309465/step Wall: 170.349, 0.00309465/step, 0.383118 hours remaining, 235.042969 MB of memory in use. ENERGY: 54320 4027.1449 20543.7937 14894.2282 258.6586 -202813.2846 2641.1961 112.4276 0.0000 51843.8636 -108491.9719 297.9474 -160335.8355 -108122.1673 298.0112 -56.1796 -24.0454 764530.2250 44.3199 44.3049 PRESSURE: 54360 50.4107 -19.0088 -233.896 -24.5682 -369.222 -65.2495 -290.386 -80.3836 384.766 GPRESSURE: 54360 76.2431 3.62266 -198.255 103.436 -277.544 -82.8961 -359.567 -39.5444 335.63 PRESSAVG: 54360 20.3096 16.1698 66.1552 22.4235 9.18595 -30.0932 9.58469 -27.5745 0.957847 GPRESSAVG: 54360 15.2975 21.9814 75.6438 25.7184 10.6557 -32.9095 2.60593 -32.2663 4.41672 TIMING: 54360 CPU: 170.473, 0.00310838/step Wall: 170.473, 0.00310838/step, 0.384783 hours remaining, 235.042969 MB of memory in use. ENERGY: 54360 3922.3203 20580.2780 15028.2182 250.3041 -203326.2022 2906.3321 113.8033 0.0000 52009.9454 -108515.0008 298.9019 -160524.9462 -108151.5526 298.2122 21.9848 44.7764 764334.2506 10.1511 10.1233 PRESSURE: 54400 -170.27 -147.198 61.3097 -136.246 -76.6638 136.821 28.9146 176.125 186.16 GPRESSURE: 54400 -39.405 -53.4716 116.541 -124.946 -138.659 164.889 -31.099 54.1974 220.735 PRESSAVG: 54400 182.073 -54.1612 23.0713 -52.6744 -60.2073 20.114 -35.5339 42.0769 46.5298 GPRESSAVG: 54400 186.335 -48.7688 24.7706 -51.7082 -58.971 21.1264 -32.2416 41.8162 40.5583 TIMING: 54400 CPU: 170.597, 0.00309057/step Wall: 170.597, 0.00309057/step, 0.382544 hours remaining, 235.042969 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: 54400 3938.9257 20568.7907 14964.6646 247.8657 -203599.4852 3346.7763 111.5109 0.0000 51978.7115 -108442.2398 298.7224 -160420.9513 -108072.6761 298.2916 -20.2579 14.2235 763532.4551 56.1317 55.9742 PRESSURE: 54440 45.8345 56.1812 -108.643 74.0144 -325.987 -259.056 -116 -174.432 282.629 GPRESSURE: 54440 -51.7982 -117.589 -47.8089 118.745 -194.482 -326.801 -1.54561 -164.793 328.65 PRESSAVG: 54440 23.2226 -40.06 91.1861 -21.7195 -90.5666 -54.193 76.0943 19.4005 36.254 GPRESSAVG: 54440 21.2454 -40.8818 86.8752 -24.1321 -92.7699 -55.3398 83.0805 20.2253 40.7768 TIMING: 54440 CPU: 170.721, 0.0031058/step Wall: 170.721, 0.00310581/step, 0.384395 hours remaining, 235.042969 MB of memory in use. ENERGY: 54440 3936.8546 20629.8968 14904.7094 247.4225 -203412.1247 2946.4317 111.3407 0.0000 52122.4270 -108513.0420 299.5483 -160635.4690 -108148.4568 298.2974 0.8253 27.4566 763727.7766 -10.3633 -10.2492 PRESSURE: 54480 -433.152 123.882 72.2433 154.738 -211.317 -59.1907 92.6522 8.36885 -136.98 GPRESSURE: 54480 -353.357 153.552 64.5106 188.178 -145.035 -105.111 175.559 19.8116 -196.675 PRESSAVG: 54480 -0.338438 83.5682 63.9606 108.915 -40.7436 -94.1797 73.0803 -21.8074 -72.44 GPRESSAVG: 54480 0.231987 84.8028 64.1498 117.039 -41.3804 -94.0231 57.3461 -14.9016 -71.3395 TIMING: 54480 CPU: 170.845, 0.00309708/step Wall: 170.845, 0.00309708/step, 0.383281 hours remaining, 235.042969 MB of memory in use. ENERGY: 54480 4058.2976 20591.6063 14899.3604 233.4038 -202956.1654 2850.1016 117.8074 0.0000 51895.1937 -108310.3947 298.2424 -160205.5884 -107959.9353 299.0817 -260.4829 -231.6892 765046.3506 -37.8407 -37.4960 PRESSURE: 54520 -117.264 -19.316 -229.135 -8.36574 -155.691 -57.5014 -148.701 -24.2693 -258.443 GPRESSURE: 54520 -73.0368 -21.4573 -231.843 -71.9525 -220.129 14.5811 -211.293 -68.1177 -170.06 PRESSAVG: 54520 -127.236 43.533 -78.8556 63.1882 -54.526 -14.6597 -20.6948 43.1611 25.2086 GPRESSAVG: 54520 -128.914 40.6921 -79.4337 55.4955 -55.1496 -18.8339 -19.099 40.7939 26.6839 TIMING: 54520 CPU: 170.968, 0.00308964/step Wall: 170.968, 0.00308964/step, 0.382326 hours remaining, 235.042969 MB of memory in use. ENERGY: 54520 4039.2019 20579.0927 14970.9588 250.0919 -202949.6101 2646.5616 116.3324 0.0000 52085.1721 -108262.1988 299.3342 -160347.3709 -107896.6993 298.3889 -177.1328 -154.4087 765394.1438 -52.1845 -52.4600 PRESSURE: 54560 -398.471 -110.966 -160.374 -122.934 -242.89 -1.67715 -83.1314 -43.8477 -296.905 GPRESSURE: 54560 -485.381 -24.2335 -138.943 -63.9493 -192.59 -16.6618 -31.696 -24.8117 -175.734 PRESSAVG: 54560 35.2952 -26.6777 -40.5785 -34.9325 -4.30895 -49.6405 49.3867 -46.2247 -70.6688 GPRESSAVG: 54560 32.3005 -26.0196 -44.4351 -39.7852 -1.12745 -43.4841 57.3054 -46.8274 -71.0647 TIMING: 54560 CPU: 171.092, 0.00308242/step Wall: 171.092, 0.00308242/step, 0.381399 hours remaining, 235.042969 MB of memory in use. ENERGY: 54560 4029.5363 20499.2055 14924.3717 236.7130 -202895.3516 2664.3060 114.3796 0.0000 52180.1680 -108246.6714 299.8801 -160426.8394 -107879.6043 298.9527 -312.7554 -284.5681 765558.9811 -13.2275 -13.2972 PRESSURE: 54600 -42.4795 160.157 10.9741 138.426 -238.913 -286.677 35.6375 -297.335 -117.078 GPRESSURE: 54600 19.5344 146.338 24.3012 157.104 -218.19 -223.068 105.343 -355.126 -115.421 PRESSAVG: 54600 89.5262 -2.94743 -96.5527 -13.2843 -79.5697 -89.181 -53.4676 -128.577 35.181 GPRESSAVG: 54600 92.0229 -5.36331 -106.705 -7.93909 -78.1933 -84.6734 -50.5305 -134.201 30.792 TIMING: 54600 CPU: 171.214, 0.00307083/step Wall: 171.214, 0.00307083/step, 0.37993 hours remaining, 235.042969 MB of memory in use. ENERGY: 54600 4048.1888 20523.5435 14932.7356 245.3263 -202715.9226 2775.3949 111.8070 0.0000 51920.5507 -108158.3758 298.3881 -160078.9265 -107800.5539 297.8116 -132.8235 -104.6920 765565.4227 15.0458 14.8738 PRESSURE: 54640 -111.713 -97.3105 -47.7861 -171.777 -179.299 -191.274 -87.437 -149.33 -24.4202 GPRESSURE: 54640 -77.5671 -106.501 -175.516 -156.378 -157.289 -172.753 -89.8378 -182.679 -1.23516 PRESSAVG: 54640 -13.6096 -27.0425 10.7659 -72.3412 58.0877 -77.1475 0.862663 -59.1812 1.10034 GPRESSAVG: 54640 -13.6236 -32.2283 17.2975 -73.1307 56.8606 -85.3504 -5.35968 -50.1458 2.86899 TIMING: 54640 CPU: 171.339, 0.00312473/step Wall: 171.339, 0.00312473/step, 0.386563 hours remaining, 235.042969 MB of memory in use. ENERGY: 54640 4001.9280 20611.5817 15029.8904 250.9439 -203438.4892 3149.2557 115.8878 0.0000 52110.7033 -108168.2984 299.4809 -160279.0018 -107808.0354 299.0600 -105.1441 -78.6970 764803.5780 15.1928 15.3687 PRESSURE: 54680 -149.363 108.307 -21.2186 -6.73989 160.484 44.0553 -89.5136 109.264 430.97 GPRESSURE: 54680 -131.219 64.8718 98.91 4.99837 239.097 6.96268 -109.522 94.5706 394.117 PRESSAVG: 54680 85.1479 103.157 -5.47918 4.07506 -15.0365 -103.612 -66.8902 -40.7598 19.1586 GPRESSAVG: 54680 79.401 111.203 1.49614 6.76599 -10.7167 -103.987 -60.575 -35.9825 19.4183 TIMING: 54680 CPU: 171.464, 0.0031081/step Wall: 171.464, 0.0031081/step, 0.384472 hours remaining, 235.042969 MB of memory in use. ENERGY: 54680 4094.5312 20636.8412 14911.2623 261.0377 -203654.2558 3396.4967 116.2541 0.0000 52028.4143 -108209.4182 299.0080 -160237.8325 -107844.4794 298.9928 147.3636 167.3317 764790.7137 29.7567 29.3675 PRESSURE: 54720 109.901 -44.2431 108.645 -153.816 215.279 -61.2553 88.1046 5.54703 101.379 GPRESSURE: 54720 193.62 -94.8697 4.55049 -78.9838 156.444 -100.636 129.267 78.678 166.034 PRESSAVG: 54720 -126.221 80.8593 44.9892 -36.0833 8.1582 -70.1763 12.725 -8.04478 -13.7061 GPRESSAVG: 54720 -120.327 74.3559 49.0501 -35.4596 2.10201 -65.4998 1.99894 -13.878 -13.198 TIMING: 54720 CPU: 171.588, 0.00309419/step Wall: 171.588, 0.00309419/step, 0.382717 hours remaining, 235.042969 MB of memory in use. ENERGY: 54720 4074.7904 20536.7366 14954.0035 231.0814 -203630.9007 3424.2351 118.1996 0.0000 52060.6181 -108231.2360 299.1931 -160291.8540 -107871.6364 299.0364 142.1862 172.0327 764568.4210 -43.9231 -43.8078 PRESSURE: 54760 51.814 297.218 -58.0754 210.342 524.987 -115.194 5.38564 -86.4695 -93.1868 GPRESSURE: 54760 53.4139 282.154 103.092 140.163 615.998 -80.1701 90.8225 -96.1232 -93.465 PRESSAVG: 54760 -55.5864 74.603 -43.622 -24.6267 23.6309 -16.8033 -21.499 23.3877 39.164 GPRESSAVG: 54760 -54.3789 84.5253 -49.9348 -29.3007 20.7698 -9.68676 -14.3759 23.0611 42.0639 TIMING: 54760 CPU: 171.712, 0.00311071/step Wall: 171.712, 0.00311071/step, 0.384725 hours remaining, 235.042969 MB of memory in use. ENERGY: 54760 4030.2627 20660.8866 14897.8570 227.2910 -203381.1858 3352.1097 113.9492 0.0000 51909.0093 -108189.8201 298.3218 -160098.8295 -107829.6849 299.5312 161.2046 191.9824 765019.5697 2.4028 2.8183 PRESSURE: 54800 -54.8491 20.9922 199.65 -23.5235 39.8848 125.02 245.251 164.95 -4.57601 GPRESSURE: 54800 -92.1189 17.1128 49.2867 94.5101 84.6359 68.5183 171.735 13.5202 75.1582 PRESSAVG: 54800 -21.5276 83.2237 10.3653 14.2593 77.2778 62.7832 75.8369 99.7856 -12.225 GPRESSAVG: 54800 -27.8842 77.3553 11.297 15.2876 81.3078 46.0649 65.6914 102.026 -12.066 TIMING: 54800 CPU: 171.836, 0.00311289/step Wall: 171.836, 0.00311288/step, 0.38496 hours remaining, 235.042969 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: 54800 3958.8278 20536.8711 14949.0256 241.3528 -203326.0574 2914.2073 111.4305 0.0000 52221.3721 -108392.9702 300.1169 -160614.3423 -108031.0847 298.9252 -6.5134 22.5584 765826.6976 14.5084 13.7858 PRESSURE: 54840 -122.061 70.4901 38.2562 72.3907 -87.825 33.7602 72.857 38.2469 -368.071 GPRESSURE: 54840 -51.7205 -35.7813 104.022 17.5935 -139.683 5.54397 83.9795 -47.2395 -324.772 PRESSAVG: 54840 -45.7778 106.092 -88.6434 87.9936 -4.80455 -11.4975 -51.1239 15.8507 -74.8077 GPRESSAVG: 54840 -46.249 103.622 -94.3051 91.0848 -1.38853 0.840937 -42.7696 3.6297 -77.3834 TIMING: 54840 CPU: 171.96, 0.00310003/step Wall: 171.96, 0.00310003/step, 0.383336 hours remaining, 235.042969 MB of memory in use. ENERGY: 54840 3942.8351 20642.3291 14896.2416 235.3662 -202862.6648 2754.9326 106.1038 0.0000 51869.0875 -108415.7689 298.0924 -160284.8564 -108054.9457 298.2770 -192.6524 -172.0586 767001.0934 -41.7967 -41.6736 PRESSURE: 54880 -120.33 21.9198 79.7859 69.9326 -5.20339 -78.0885 151.287 -136.82 66.2852 GPRESSURE: 54880 -69.5733 99.5577 -58.4726 159.301 5.83474 -73.6819 82.1866 -176.111 109.258 PRESSAVG: 54880 -50.1467 -70.1539 49.1935 -45.8071 -101.555 128.008 104.685 80.2317 82.2043 GPRESSAVG: 54880 -45.4346 -67.3129 54.7049 -50.0372 -98.3573 125.702 102.425 83.5644 75.547 TIMING: 54880 CPU: 172.084, 0.00309609/step Wall: 172.084, 0.0030961/step, 0.382815 hours remaining, 235.042969 MB of memory in use. ENERGY: 54880 3930.5105 20500.8522 14959.5486 249.3999 -203236.2255 3152.5492 112.7819 0.0000 51908.2905 -108422.2928 298.3177 -160330.5833 -108050.1559 298.4239 -19.7494 15.1730 767685.5641 -23.1660 -22.7483 PRESSURE: 54920 -144.441 -147.048 241.906 -86.605 -298.369 90.1216 269.448 22.9128 -33.0477 GPRESSURE: 54920 -172.372 -140.251 254.736 -24.1088 -171.17 59.9648 170.477 58.5467 -53.9891 PRESSAVG: 54920 -79.177 -0.570408 30.6829 62.0195 -44.4216 -35.7444 89.1146 -96.5425 -46.4731 GPRESSAVG: 54920 -80.3218 6.00561 31.5754 64.4268 -52.1185 -35.0247 87.8254 -90.4626 -36.3018 TIMING: 54920 CPU: 172.209, 0.00310601/step Wall: 172.209, 0.00310601/step, 0.384007 hours remaining, 235.042969 MB of memory in use. ENERGY: 54920 3999.9803 20567.1787 15030.5140 243.3591 -203415.9743 3186.8549 121.9312 0.0000 51866.3008 -108399.8554 298.0763 -160266.1562 -108036.1919 297.6288 -158.6192 -132.5103 767131.0415 -56.6906 -56.2474 PRESSURE: 54960 -42.6506 73.7636 -127.436 75.4947 222.238 39.8607 -154.006 -90.5633 152.768 GPRESSURE: 54960 47.3208 108.595 -124.027 81.9189 211.012 -15.4903 -200.144 -40.3375 162.943 PRESSAVG: 54960 84.4121 -29.702 -18.719 -6.90178 -25.0867 38.7363 -19.1851 -61.1913 -5.22525 GPRESSAVG: 54960 80.1231 -23.6656 -21.4205 -10.3406 -20.1994 40.7866 -11.4295 -59.275 -6.67224 TIMING: 54960 CPU: 172.332, 0.00309672/step Wall: 172.332, 0.00309672/step, 0.382823 hours remaining, 235.042969 MB of memory in use. ENERGY: 54960 3890.6056 20466.2866 15010.8982 228.0532 -203045.4278 3038.1459 108.6851 0.0000 51913.1674 -108389.5859 298.3457 -160302.7532 -108023.5745 297.8112 110.7852 140.4253 767890.4864 18.0334 17.7505 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 -22.709 44.1014 4.7484 22.7872 -208.964 -198.018 -82.5539 -313.853 107.378 GPRESSURE: 55000 1.6172 46.8337 19.7901 -150.449 -81.8912 -157.282 14.6837 -278.541 45.753 PRESSAVG: 55000 71.0517 -3.46427 87.7795 -4.67632 -53.2859 19.9237 23.5245 -115.291 -43.8435 GPRESSAVG: 55000 75.4425 -7.49656 96.6721 -6.45695 -55.8098 12.3682 16.0503 -118.777 -45.2836 TIMING: 55000 CPU: 172.496, 0.00408348/step Wall: 172.496, 0.00408348/step, 0.504763 hours remaining, 235.097656 MB of memory in use. ENERGY: 55000 4020.2278 20599.7362 14975.6179 259.8060 -203167.0449 3129.9442 102.3301 0.0000 51666.0597 -108413.3231 296.9256 -160079.3828 -108057.7036 297.4008 -41.4315 -11.5070 767717.1784 -8.6926 -8.5503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 PRESSURE: 55040 85.535 -134.276 255.394 -168.693 155.089 142.514 183.023 96.0807 329.998 GPRESSURE: 55040 144.591 -51.9974 219.337 48.6508 265.333 65.0361 235.443 203.718 240.726 PRESSAVG: 55040 45.9285 64.6044 110.187 28.478 -1.6164 133.939 27.0238 58.6531 20.3221 GPRESSAVG: 55040 46.9368 57.9987 108.075 35.8045 0.234034 136.496 29.7809 58.8987 17.1812 TIMING: 55040 CPU: 172.621, 0.00314376/step Wall: 172.621, 0.00314375/step, 0.388568 hours remaining, 235.097656 MB of memory in use. ENERGY: 55040 3998.6605 20513.3392 14927.3060 252.0921 -203171.7508 3068.8904 106.3399 0.0000 51876.3600 -108428.7628 298.1342 -160305.1228 -108065.0005 298.1964 190.2075 216.8835 765477.9506 21.5447 21.4507 PRESSURE: 55080 -11.6733 -79.669 180.943 -107.841 -354.887 36.1361 117.461 31.721 -310.156 GPRESSURE: 55080 -6.24352 -47.1134 234.927 -126.031 -340.133 97.0606 129.206 26.5752 -256.166 PRESSAVG: 55080 -14.7233 -56.4385 162.356 -83.0508 21.7502 23.7461 96.6233 0.387204 20.5461 GPRESSAVG: 55080 -12.0503 -58.4955 158.823 -96.3098 24.5541 23.4543 97.3396 -6.41084 15.6656 TIMING: 55080 CPU: 172.744, 0.00305658/step Wall: 172.744, 0.00305658/step, 0.377759 hours remaining, 235.097656 MB of memory in use. ENERGY: 55080 4089.2258 20697.5830 14949.9380 240.6864 -202821.8348 2716.9868 110.2628 0.0000 51670.8296 -108346.3224 296.9530 -160017.1520 -107996.4579 298.2162 -225.5720 -200.8475 765987.5711 9.1910 9.3898 PRESSURE: 55120 -0.305587 115.092 30.0517 95.2984 -125.552 -129.903 -33.1434 -73.8467 -64.8037 GPRESSURE: 55120 12.5107 138.126 57.2582 43.2723 -54.5373 -156.593 -115.554 -101.031 -63.5983 PRESSAVG: 55120 131.051 5.13928 89.5499 -18.3691 -30.5375 -52.1536 18.4115 -31.1757 -129.88 GPRESSAVG: 55120 132.83 2.2262 86.2694 -8.52161 -41.2859 -51.8486 18.4463 -26.1536 -120.612 TIMING: 55120 CPU: 172.868, 0.00310116/step Wall: 172.868, 0.00310116/step, 0.383235 hours remaining, 235.097656 MB of memory in use. ENERGY: 55120 4027.1275 20577.4288 14873.3462 247.4235 -203303.2690 3117.3071 115.0816 0.0000 52010.7698 -108334.7845 298.9066 -160345.5543 -107983.9553 298.2688 -63.5538 -35.2083 766332.0720 -9.7887 -9.6895 PRESSURE: 55160 10.5022 -160.555 -94.1386 -194.249 -153.637 -9.96469 -85.4807 79.485 -52.077 GPRESSURE: 55160 17.6975 -188.419 -47.7941 -84.78 -127.572 -28.4365 -11.0228 30.759 -0.5386 PRESSAVG: 55160 -4.04086 -91.648 97.4738 -116.879 -19.6178 -114.643 78.6059 -34.9415 54.72 GPRESSAVG: 55160 -7.64988 -92.9553 93.2351 -113.989 -14.4309 -117.202 72.5307 -28.7055 53.7964 TIMING: 55160 CPU: 172.992, 0.00311489/step Wall: 172.992, 0.00311489/step, 0.384896 hours remaining, 235.097656 MB of memory in use. ENERGY: 55160 4006.3890 20473.8687 14846.4776 234.3900 -203490.4123 3362.8934 125.7592 0.0000 52012.4356 -108428.1988 298.9162 -160440.6344 -108075.5636 299.1078 -65.0707 -36.8042 766490.1443 10.3538 10.5719 PRESSURE: 55200 63.4156 -53.7411 83.5391 -118.988 -12.1713 -95.906 133.645 -76.8331 229.112 GPRESSURE: 55200 101.03 -101.223 115.407 43.4157 93.7229 -187.698 137.408 -42.7092 160.763 PRESSAVG: 55200 -34.1212 16.2757 -28.6916 -34.2616 44.9743 51.8076 2.6561 112.931 -11.3279 GPRESSAVG: 55200 -36.3775 15.2789 -25.1805 -32.2796 42.9405 49.6496 3.50615 107.639 -6.60905 TIMING: 55200 CPU: 173.116, 0.00309971/step Wall: 173.116, 0.00309971/step, 0.382987 hours remaining, 235.097656 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: 55200 3920.6351 20502.4268 14847.8770 257.1699 -203040.6289 3057.3994 116.0622 0.0000 51963.8938 -108375.1647 298.6372 -160339.0585 -108011.0010 298.1253 93.4522 118.5053 765788.4768 -0.1583 -0.0154 PRESSURE: 55240 -2.69946 47.7774 -52.3157 -21.5515 245.695 125.391 6.39813 65.4965 60.6712 GPRESSURE: 55240 46.7021 102.511 -161.714 -83.3913 226.912 114.387 -104.344 43.3351 105.018 PRESSAVG: 55240 -7.32435 3.88387 -10.2253 -55.4369 -21.9232 29.063 45.1308 13.2466 -27.6878 GPRESSAVG: 55240 -1.2151 19.8438 -17.1238 -69.7817 -21.5832 30.856 60.0883 17.1358 -35.0753 TIMING: 55240 CPU: 173.241, 0.00312465/step Wall: 173.241, 0.00312465/step, 0.386033 hours remaining, 235.097656 MB of memory in use. ENERGY: 55240 3928.1784 20580.2324 14872.6885 258.7022 -203188.6135 3120.5291 125.2057 0.0000 51992.9377 -108310.1396 298.8041 -160303.0772 -107940.6949 298.2816 101.2222 126.2109 766408.5291 -18.9784 -19.2912 PRESSURE: 55280 -298.628 -77.2572 -147.606 -179.707 -71.2318 132.503 -57.4053 22.8703 299.011 GPRESSURE: 55280 -349.67 -105.591 -201.734 -167.723 -5.06718 23.3792 -64.0792 -110.053 369.677 PRESSAVG: 55280 -2.9126 60.4383 -30.2485 -32.1816 10.6709 61.3758 45.1074 -25.9683 37.8667 GPRESSAVG: 55280 -11.2686 42.4695 -20.3833 -23.8942 16.5371 70.7011 31.1333 -32.4409 40.9407 TIMING: 55280 CPU: 173.365, 0.00309821/step Wall: 173.365, 0.00309821/step, 0.382732 hours remaining, 235.097656 MB of memory in use. ENERGY: 55280 4026.8243 20541.1143 14895.9948 249.0508 -202906.4007 3010.7803 117.8841 0.0000 51730.0063 -108334.7457 297.2931 -160064.7521 -107974.3243 298.3106 -23.6163 4.9799 765705.3008 15.2083 15.4031 PRESSURE: 55320 -610.045 94.9714 -4.58394 25.3143 -429.262 -51.4253 94.8206 -103.249 -402.405 GPRESSURE: 55320 -539.108 67.9581 -63.3324 -49.5996 -470.001 15.7532 197.416 -34.4317 -352.219 PRESSAVG: 55320 25.4385 23.7582 -50.6772 -60.6132 38.8904 104.019 45.2957 10.5115 88.2247 GPRESSAVG: 55320 29.3197 30.6467 -54.7188 -57.1767 36.853 110.834 52.0702 1.34616 86.6972 TIMING: 55320 CPU: 173.49, 0.00311424/step Wall: 173.49, 0.00311424/step, 0.384678 hours remaining, 235.097656 MB of memory in use. ENERGY: 55320 4036.2498 20501.8760 14927.0211 219.6981 -202648.0030 2675.4092 112.9037 0.0000 51758.3614 -108416.4838 297.4560 -160174.8452 -108066.0390 297.7097 -480.5705 -453.7761 767220.2816 50.8512 50.9566 PRESSURE: 55360 48.8373 -169.976 -207.559 -227.033 -259.435 55.1709 -95.506 42.3147 -662.169 GPRESSURE: 55360 16.815 -98.2454 -119.688 -251.556 -180.162 54.7385 -6.18924 143.94 -614.386 PRESSAVG: 55360 18.2797 -4.25731 22.5595 -62.8785 -48.8886 7.54522 127.335 -22.6875 -99.1459 GPRESSAVG: 55360 16.2004 -5.12974 26.286 -62.2754 -51.2154 -0.0012775 118.699 -16.0771 -95.501 TIMING: 55360 CPU: 173.615, 0.00311731/step Wall: 173.615, 0.00311731/step, 0.385022 hours remaining, 235.097656 MB of memory in use. ENERGY: 55360 3981.9735 20622.7065 14944.0276 235.4052 -202802.3951 2706.8443 111.5355 0.0000 51886.1836 -108313.7190 298.1906 -160199.9026 -107953.0515 298.1599 -290.9221 -259.2446 766113.3788 -43.2516 -43.5054 PRESSURE: 55400 -247.606 -277.651 -52.4773 -294.73 74.3582 200.586 -42.7221 246.467 116.665 GPRESSURE: 55400 -239.088 -262.824 10.2831 -289.806 43.1173 145.953 -146.275 119.221 222.19 PRESSAVG: 55400 33.4397 -92.6176 41.2193 -131.988 -49.9275 6.06141 107.425 18.5708 43.2755 GPRESSAVG: 55400 40.2186 -94.1676 38.2478 -126.917 -48.5814 6.23182 124.122 12.504 37.628 TIMING: 55400 CPU: 173.738, 0.00309774/step Wall: 173.738, 0.00309774/step, 0.382571 hours remaining, 235.097656 MB of memory in use. ENERGY: 55400 4040.4700 20649.6388 14939.7030 253.9657 -203133.3502 2975.7893 98.3237 0.0000 51903.2128 -108272.2468 298.2885 -160175.4596 -107920.2766 298.8907 -18.8609 8.7397 766193.5178 8.9292 9.7551 PRESSURE: 55440 126.898 -71.093 -144.409 -92.6168 -323.997 -431.319 -167.81 -369.363 -22.4511 GPRESSURE: 55440 151.021 -75.7314 -58.4729 -92.9971 -245.124 -455.898 -300.816 -250.979 -32.0474 PRESSAVG: 55440 -24.7809 -82.4285 -125.842 -101.498 -28.0499 -24.2335 -140.811 35.6828 69.2253 GPRESSAVG: 55440 -29.3377 -83.0461 -124.37 -112.732 -26.648 -29.4114 -152.33 46.0264 70.9845 TIMING: 55440 CPU: 173.861, 0.00306106/step Wall: 173.861, 0.00306105/step, 0.378006 hours remaining, 235.097656 MB of memory in use. ENERGY: 55440 3977.0559 20574.2529 14919.0187 248.2625 -202756.8993 2840.3697 108.8398 0.0000 51755.4277 -108333.6721 297.4392 -160089.0998 -107968.1781 298.1793 -73.1833 -42.0502 767301.9978 5.4648 4.9996 PRESSURE: 55480 44.893 30.2654 -80.0942 38.0686 -136.449 -33.7714 -107.424 2.52652 -385.995 GPRESSURE: 55480 149.776 93.2385 -99.8711 128.534 -110.535 45.9218 -173.085 43.8988 -426.946 PRESSAVG: 55480 72.5331 47.8167 -105.295 43.5576 -136.987 -103.484 -127.064 -56.2184 -109.832 GPRESSAVG: 55480 74.8335 57.3763 -103.297 41.583 -135.634 -94.3813 -130.836 -65.4174 -112.554 TIMING: 55480 CPU: 173.985, 0.00309193/step Wall: 173.985, 0.00309194/step, 0.381785 hours remaining, 235.097656 MB of memory in use. ENERGY: 55480 4056.0656 20527.9544 14924.6980 275.7204 -202813.6125 2988.2145 108.1693 0.0000 51619.0197 -108313.7705 296.6552 -159932.7903 -107953.9161 297.6114 -159.1836 -129.2351 766406.1748 -58.0954 -57.7849 PRESSURE: 55520 -49.5369 294.424 16.5471 251.01 198.535 41.4365 -66.1478 -1.56035 213.5 GPRESSURE: 55520 -121.598 302.387 87.2326 198.133 230.04 -50.8596 -81.3191 -17.1064 338.655 PRESSAVG: 55520 102.956 10.6543 31.0655 -11.1813 -50.396 -13.1441 -30.4763 -8.71299 -16.3244 GPRESSAVG: 55520 93.4829 8.4898 37.1294 -10.4909 -47.6898 -21.4508 -30.5249 -3.52665 -11.4921 TIMING: 55520 CPU: 174.109, 0.00310429/step Wall: 174.109, 0.00310429/step, 0.383276 hours remaining, 235.097656 MB of memory in use. ENERGY: 55520 4012.6701 20516.1009 14916.4129 259.3201 -203006.9010 2996.3160 110.0620 0.0000 51863.0674 -108332.9515 298.0578 -160196.0189 -107962.7052 298.0502 120.8326 149.0326 766074.9691 12.0787 11.4337 PRESSURE: 55560 -214.032 32.9897 13.249 -56.7586 194.934 5.97042 -29.6526 -65.9919 182.844 GPRESSURE: 55560 -114.326 -19.4864 17.8668 27.9901 168.724 61.8952 -138.343 -76.6014 197.9 PRESSAVG: 55560 -8.58524 -33.8958 115.264 -101.101 16.608 67.2939 54.2079 0.0235779 86.8276 GPRESSAVG: 55560 0.949241 -37.3873 112.468 -94.8718 10.2207 68.2665 53.3142 4.37661 84.7654 TIMING: 55560 CPU: 174.233, 0.00310091/step Wall: 174.233, 0.00310091/step, 0.382824 hours remaining, 235.097656 MB of memory in use. ENERGY: 55560 4065.0199 20424.3992 14885.9845 247.5246 -202845.3806 2965.2464 113.9377 0.0000 51858.0112 -108285.2570 298.0287 -160143.2682 -107916.3640 298.3889 54.5823 84.0994 766183.5513 31.6168 31.9784 PRESSURE: 55600 262.927 172.83 -103.719 95.9912 -131.999 -317.713 -82.3529 -295.671 -98.5643 GPRESSURE: 55600 220.181 110.862 -47.8279 117.5 -35.6124 -246.35 -128.738 -190.897 -75.4603 PRESSAVG: 55600 44.5167 121.785 0.815789 39.7214 24.2772 17.2763 -14.3825 -20.6308 -100.605 GPRESSAVG: 55600 37.5402 128.688 0.404895 30.8543 29.8376 18.4749 -9.7586 -24.1823 -100.639 TIMING: 55600 CPU: 174.357, 0.00311282/step Wall: 174.357, 0.00311282/step, 0.38426 hours remaining, 235.097656 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: 55600 4008.0832 20588.0199 14928.3343 235.6233 -202814.6545 2806.1072 115.7606 0.0000 51874.8802 -108257.8458 298.1256 -160132.7260 -107899.6269 298.0889 10.7876 36.3695 765112.4388 -10.6036 -11.0872 PRESSURE: 55640 -835.85 115.82 61.4602 69.3155 -427.385 -99.0848 90.171 32.2892 -243.102 GPRESSURE: 55640 -704.025 8.15248 11.1811 137.236 -458.873 -132.006 162.786 53.3608 -246.877 PRESSAVG: 55640 -13.4342 64.1507 26.4018 -2.95878 -36.0321 -22.7835 37.6941 74.6893 -28.5735 GPRESSAVG: 55640 -5.85973 56.7138 30.296 -2.20908 -34.0791 -17.3976 41.806 72.9063 -37.0091 TIMING: 55640 CPU: 174.482, 0.00310882/step Wall: 174.482, 0.00310882/step, 0.383732 hours remaining, 235.097656 MB of memory in use. ENERGY: 55640 4049.9932 20577.9417 14915.3772 229.5044 -202423.5654 2576.4341 117.5548 0.0000 51797.8370 -108158.9230 297.6829 -159956.7600 -107790.8669 298.0996 -502.1126 -469.9253 766918.1651 -26.0133 -25.6493 PRESSURE: 55680 -294.089 -76.544 129.333 -64.317 -97.1988 -142.779 159.682 -39.368 -30.0268 GPRESSURE: 55680 -337.021 -51.836 84.1816 63.8032 37.0853 -95.2662 229.186 -10.6333 -57.4367 PRESSAVG: 55680 -100.931 26.4433 40.2074 8.67141 166.889 -144.244 76.6408 -31.6505 7.63535 GPRESSAVG: 55680 -106.145 30.5097 28.7459 3.63297 163.603 -151.781 71.433 -23.72 14.109 TIMING: 55680 CPU: 174.606, 0.00310515/step Wall: 174.606, 0.00310515/step, 0.383244 hours remaining, 235.097656 MB of memory in use. ENERGY: 55680 4031.7871 20421.7139 15015.8274 239.5615 -202755.4520 2833.8692 116.1169 0.0000 51952.6783 -108143.8977 298.5728 -160096.5760 -107776.2736 297.8510 -140.4381 -119.1242 765423.5865 24.5313 23.8556 PRESSURE: 55720 153.754 205.346 -3.56357 220.799 -151.486 282.084 99.5986 351.416 27.7293 GPRESSURE: 55720 296.447 115.411 31.4098 213.808 -204.66 272.976 -27.2605 266.356 30.9094 PRESSAVG: 55720 -27.8791 9.05833 -24.4803 27.3601 -22.4726 -64.9661 46.0955 16.8996 52.1989 GPRESSAVG: 55720 -21.2129 -0.108843 -10.4881 38.2709 -29.7368 -66.6759 50.2524 17.8647 55.6423 TIMING: 55720 CPU: 174.731, 0.0031234/step Wall: 174.731, 0.0031234/step, 0.385463 hours remaining, 235.097656 MB of memory in use. ENERGY: 55720 4007.6321 20532.3458 14950.8969 254.3516 -203067.1406 2959.8936 115.1672 0.0000 52191.2215 -108055.6319 299.9437 -160246.8534 -107685.7336 298.5205 9.9992 40.8986 765399.4334 0.6157 1.5642 PRESSURE: 55760 194.068 100.217 -179.086 105.316 -301.681 -168.404 -110.508 -30.5591 187.839 GPRESSURE: 55760 104.555 34.8393 -160.312 40.2356 -205.842 -171.942 -77.6986 102.517 248.088 PRESSAVG: 55760 54.0428 51.8759 -26.2381 63.6559 -42.0013 -121.578 57.6882 -4.94508 -5.63334 GPRESSAVG: 55760 44.165 54.1754 -34.6104 61.2336 -35.6927 -118.78 44.9003 -8.41628 -5.64113 TIMING: 55760 CPU: 174.855, 0.00310242/step Wall: 174.855, 0.00310243/step, 0.382839 hours remaining, 235.097656 MB of memory in use. ENERGY: 55760 4065.1836 20377.0183 15032.8339 229.3236 -203034.6053 3002.3684 107.3928 0.0000 52262.7321 -107957.7527 300.3546 -160220.4848 -107589.3258 299.6397 26.7418 48.9335 765126.6814 2.1361 0.9438 PRESSURE: 55800 -12.5751 -97.6454 200.822 -135.644 275.89 -272.262 224.819 -199.987 122.154 GPRESSURE: 55800 99.8987 -105.668 153.168 -62.6519 269.255 -161.295 259.679 -257.767 128.872 PRESSAVG: 55800 65.843 -18.0561 -112.366 -38.3487 -193.379 -108.855 -52.1104 -3.35729 103.911 GPRESSAVG: 55800 64.3094 -18.3973 -109.776 -33.9519 -193.506 -110.974 -39.1433 -3.34969 107.336 TIMING: 55800 CPU: 174.979, 0.00309203/step Wall: 174.979, 0.00309203/step, 0.381522 hours remaining, 235.097656 MB of memory in use. ENERGY: 55800 4047.9219 20488.2477 14976.5134 239.6061 -203118.5764 3205.9192 113.4830 0.0000 52093.0307 -107953.8544 299.3794 -160046.8851 -107597.1998 299.1200 128.4899 166.0086 765320.3028 -7.8750 -7.2871 PRESSURE: 55840 454.312 -52.5209 110.692 -70.4513 67.3272 249.24 75.0377 126.523 265.662 GPRESSURE: 55840 433.709 -47.2557 211.01 -72.6397 85.1166 218.972 154.409 109.656 344.791 PRESSAVG: 55840 23.5533 61.0818 31.077 32.2523 62.0125 -13.2874 12.0948 -31.7322 -6.88627 GPRESSAVG: 55840 32.6259 63.0236 26.1608 31.1826 58.5554 -12.0482 12.663 -32.6083 -12.9482 TIMING: 55840 CPU: 175.103, 0.00310251/step Wall: 175.103, 0.00310251/step, 0.382781 hours remaining, 235.097656 MB of memory in use. ENERGY: 55840 4040.9232 20671.4402 15007.1219 246.3446 -203130.9108 3017.7671 111.8628 0.0000 52092.6027 -107942.8483 299.3769 -160035.4509 -107578.6664 299.7445 262.4336 287.8723 764436.0976 26.2265 26.0777 PRESSURE: 55880 45.2961 66.8872 -5.14752 36.9449 107.213 -44.675 -18.6067 -230.988 633.978 GPRESSURE: 55880 83.287 11.391 -65.8389 2.99329 127.115 -83.0868 41.3565 -57.7194 679.766 PRESSAVG: 55880 20.6322 -64.7076 88.9292 -92.0815 -5.06899 185.893 62.2462 27.6302 8.40749 GPRESSAVG: 55880 14.9982 -64.2862 86.1007 -94.8201 3.51596 184.894 55.5061 29.725 4.27845 TIMING: 55880 CPU: 175.227, 0.00311004/step Wall: 175.227, 0.00311004/step, 0.383675 hours remaining, 235.097656 MB of memory in use. ENERGY: 55880 4006.8050 20578.6471 14923.4279 262.5652 -203021.0264 3180.5908 108.4648 0.0000 52131.5858 -107828.9399 299.6009 -159960.5257 -107473.6236 299.1084 262.1624 296.7226 765123.9824 7.9902 7.5975 PRESSURE: 55920 -42.5769 -144.005 141.597 -184.236 200.3 142.441 153.367 36.8736 -136.167 GPRESSURE: 55920 -20.297 -65.7113 173.905 -134.888 191.195 127.328 109.765 115.684 -65.4138 PRESSAVG: 55920 -28.043 11.1913 44.1847 -23.1664 69.2072 102.311 44.7751 -50.2869 -16.8254 GPRESSAVG: 55920 -23.2625 15.0612 48.0386 -33.0537 64.3158 103.257 36.3908 -54.2587 -16.517 TIMING: 55920 CPU: 175.352, 0.00312882/step Wall: 175.352, 0.00312882/step, 0.385958 hours remaining, 235.097656 MB of memory in use. ENERGY: 55920 4008.8391 20741.9000 14861.9756 268.2452 -202849.4084 3098.4525 104.4425 0.0000 52050.1729 -107715.3806 299.1331 -159765.5536 -107355.0542 299.8116 7.1851 35.1613 765319.5368 8.1129 8.1788 PRESSURE: 55960 -86.4504 15.8686 70.1892 -5.23405 -230.608 -89.1796 34.9823 -53.002 81.2611 GPRESSURE: 55960 -76.3397 -62.4804 19.7875 -60.1531 -201.098 -51.3308 83.4566 -111.037 134.979 PRESSAVG: 55960 6.13603 -108.168 -0.84463 -137.341 -56.6005 91.5709 -5.56609 63.2338 -52.6055 GPRESSAVG: 55960 8.64919 -113.288 7.93201 -118.727 -61.1035 94.0895 2.08795 59.6115 -50.7254 TIMING: 55960 CPU: 175.477, 0.00312498/step Wall: 175.477, 0.00312498/step, 0.385449 hours remaining, 235.097656 MB of memory in use. ENERGY: 55960 4001.1118 20509.8342 14960.2901 248.1563 -202545.5239 2875.7115 115.9179 0.0000 52102.2008 -107732.3011 299.4321 -159834.5020 -107361.8465 300.4736 -78.5991 -47.4861 765571.9058 -34.3566 -34.3932 WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56000 103.627 -150.753 -122.652 -203.695 -344.287 -295.248 -176.298 -164.203 -197.646 GPRESSURE: 56000 -23.1123 -136.342 -24.1193 -121.279 -231.664 -263.358 -225.345 -155.905 -106.635 PRESSAVG: 56000 17.4476 -98.7729 81.3847 -139.774 -40.5984 -64.5992 24.2317 23.7371 24.3962 GPRESSAVG: 56000 11.7987 -88.6093 75.9514 -151.24 -35.7535 -52.7067 24.1006 21.728 27.3874 TIMING: 56000 CPU: 175.611, 0.00334845/step Wall: 175.611, 0.00334845/step, 0.412975 hours remaining, 235.097656 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: 56000 4008.8356 20578.8674 15002.1254 272.9348 -202817.7749 2870.0286 124.5367 0.0000 52252.6365 -107707.8099 300.2966 -159960.4464 -107348.7335 299.7472 -146.1020 -120.4704 765470.6730 0.4152 1.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES PRESSURE: 56040 -97.6543 15.3963 -109.212 -26.9387 -77.4211 -226.012 -103.61 -31.1451 -142.252 GPRESSURE: 56040 -56.5589 -2.01206 -159.847 -48.4434 -45.2447 -332.692 -30.8561 -37.7792 -129.692 PRESSAVG: 56040 -38.4163 -48.0373 17.6556 -96.4228 -3.26878 -334.115 -5.09805 -157.998 67.5635 GPRESSAVG: 56040 -29.5254 -48.4226 22.7626 -100.331 -7.68177 -346.588 -5.37975 -158.346 62.0639 TIMING: 56040 CPU: 175.764, 0.00382354/step Wall: 175.764, 0.00382354/step, 0.471527 hours remaining, 235.222656 MB of memory in use. ENERGY: 56040 4007.0314 20524.2303 14911.7418 260.7988 -202785.4960 2925.9249 119.9306 0.0000 52266.7112 -107769.1270 300.3775 -160035.8382 -107404.0927 300.1305 -105.7756 -77.1653 765251.5728 8.6261 8.2856 PRESSURE: 56080 -79.3882 -8 -34.5609 -45.7522 465.647 -184.456 67.3202 -81.1737 -253.982 GPRESSURE: 56080 -22.8716 -6.17408 8.93572 96.4322 441.149 -199.202 122.403 -29.5681 -205.952 PRESSAVG: 56080 8.25929 44.7112 -66.2817 5.33421 81.6019 -115.311 -5.96558 31.5254 -4.1135 GPRESSAVG: 56080 2.6025 39.6102 -72.0223 11.9752 83.2446 -112.302 -4.91598 34.8678 -0.34799 TIMING: 56080 CPU: 175.889, 0.00311182/step Wall: 175.889, 0.00311182/step, 0.383722 hours remaining, 235.222656 MB of memory in use. ENERGY: 56080 4072.7225 20618.3790 14867.2672 244.4109 -202546.8819 2526.1790 109.7152 0.0000 52294.7698 -107813.4383 300.5388 -160108.2081 -107446.8167 300.1358 44.0924 70.7751 765315.5057 28.5826 28.4997 PRESSURE: 56120 51.5508 32.2638 8.0249 25.8038 -20.7908 95.1648 67.2085 79.3758 223.04 GPRESSURE: 56120 73.647 40.3807 -41.0027 -12.1477 0.110419 154.586 46.9829 -9.13571 248.74 PRESSAVG: 56120 -28.043 28.9644 -58.0107 8.40181 63.3822 -64.4357 23.3932 -33.4885 -41.9519 GPRESSAVG: 56120 -27.2758 27.8503 -67.8911 8.95079 66.3557 -70.1328 25.599 -25.7603 -45.8969 TIMING: 56120 CPU: 176.013, 0.00310177/step Wall: 176.013, 0.00310177/step, 0.382448 hours remaining, 235.222656 MB of memory in use. ENERGY: 56120 3996.5292 20672.3900 14919.9139 247.1541 -202408.1018 2650.4252 117.0899 0.0000 52029.1284 -107775.4709 299.0121 -159804.5994 -107417.2499 300.0090 84.6000 107.4993 765865.6722 -2.2042 -2.2723 PRESSURE: 56160 166.457 228.673 -227.602 217.577 -54.2807 -76.448 -191.673 -68.8517 -68.6925 GPRESSURE: 56160 153.604 236.902 -150.796 263.064 -63.8102 -58.3946 -279.491 -102.574 32.9855 PRESSAVG: 56160 1.40139 -29.1162 -136.182 -41.0593 54.9467 31.6268 -96.5296 23.0026 33.2894 GPRESSAVG: 56160 1.22486 -33.4755 -136.709 -32.1585 50.822 31.6615 -91.8551 18.864 37.5413 TIMING: 56160 CPU: 176.136, 0.00309504/step Wall: 176.136, 0.00309503/step, 0.381583 hours remaining, 235.222656 MB of memory in use. ENERGY: 56160 4021.8582 20621.1942 14934.9641 256.5729 -202616.5433 2820.7014 115.6047 0.0000 52227.9469 -107617.7009 300.1547 -159845.6478 -107260.4360 299.5410 14.4947 40.9264 765745.4394 29.8792 29.8627 PRESSURE: 56200 -252.122 -94.0763 -12.1197 -93.9511 -272.142 62.6409 -47.4774 85.431 -238.389 GPRESSURE: 56200 -322.783 -83.6787 -25.9484 -155.302 -248.757 12.1105 57.9371 16.3122 -96.8711 PRESSAVG: 56200 20.5054 -9.79583 -0.115286 -9.60844 70.2196 -24.0938 5.90633 -7.8122 -11.911 GPRESSAVG: 56200 20.6987 -12.6558 12.6756 -23.4222 67.1743 -25.3467 -5.07441 -11.2655 -8.33389 TIMING: 56200 CPU: 176.261, 0.00312473/step Wall: 176.261, 0.00312473/step, 0.38521 hours remaining, 235.222656 MB of memory in use. ENERGY: 56200 4040.5512 20548.3171 14963.1198 250.2967 -202302.5404 2555.0910 111.1885 0.0000 52101.9098 -107732.0664 299.4304 -159833.9761 -107369.2962 299.9026 -254.2179 -222.8037 765834.0736 26.2713 26.5131 PRESSURE: 56240 -367.691 -202.611 27.672 -197.245 150.851 -222.645 -12.3353 -190.023 -474.654 GPRESSURE: 56240 -240.629 -143.857 104.824 -163.7 92.8339 -197.951 -106.445 -47.2876 -463.794 PRESSAVG: 56240 -56.6933 45.164 5.23072 44.7015 46.6826 -10.5139 -40.8434 17.1385 25.6582 GPRESSAVG: 56240 -58.9876 56.9853 -2.39201 43.5962 54.9399 -13.0165 -41.5176 26.9728 18.1648 TIMING: 56240 CPU: 176.385, 0.00310053/step Wall: 176.385, 0.00310053/step, 0.382191 hours remaining, 235.222656 MB of memory in use. ENERGY: 56240 4075.7064 20656.5597 14942.4624 260.4191 -202412.1976 2724.7704 104.2145 0.0000 51813.0972 -107834.9680 297.7706 -159648.0652 -107480.3393 298.8837 -230.4979 -203.8628 766179.2974 5.2159 4.7057 PRESSURE: 56280 197.568 117.764 -12.5388 84.6813 -186.314 85.1862 -40.9759 79.3386 442.94 GPRESSURE: 56280 176.596 88.2697 1.5033 71.8858 -57.6163 33.0404 -89.0321 37.461 426.249 PRESSAVG: 56280 -28.8161 32.6885 -22.2983 27.0683 22.3705 -58.8504 -45.0883 -50.396 60.5273 GPRESSAVG: 56280 -26.6915 16.4144 -21.516 34.758 23.5111 -48.4898 -37.055 -64.073 58.5188 TIMING: 56280 CPU: 176.51, 0.00310841/step Wall: 176.51, 0.00310841/step, 0.383129 hours remaining, 235.222656 MB of memory in use. ENERGY: 56280 3914.5237 20808.8445 14943.3287 238.3665 -203010.0042 3083.9035 108.8669 0.0000 52068.5873 -107843.5832 299.2389 -159912.1704 -107479.3563 299.9694 151.3978 181.7430 766484.3468 18.0272 18.4461 LDB: ============= START OF LOAD BALANCING ============== 189.705 LDB: ============== END OF LOAD BALANCING =============== 189.705 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 189.707 PRESSURE: 56320 140.401 95.7671 13.4557 13.027 -26.0667 57.5924 -20.8344 29.8511 220.23 GPRESSURE: 56320 178.708 93.038 68.6156 -119.062 -30.518 77.1907 8.57025 5.45619 247.073 PRESSAVG: 56320 -31.3783 9.06588 15.1724 -51.3575 -65.2096 -22.5283 -12.4703 -44.4693 -20.0318 GPRESSAVG: 56320 -32.7091 18.4582 22.1843 -45.1629 -68.7636 -31.3048 -17.8758 -43.8282 -15.9439 TIMING: 56320 CPU: 176.636, 0.0031483/step Wall: 176.636, 0.0031483/step, 0.388011 hours remaining, 234.910156 MB of memory in use. ENERGY: 56320 4043.9143 20671.1842 14950.0474 255.0119 -202569.5118 2704.1040 109.3508 0.0000 52067.0544 -107768.8450 299.2301 -159835.8994 -107417.3710 299.2146 111.5213 131.7546 767383.8936 -38.8733 -39.1389 PRESSURE: 56360 -268.538 25.8866 103.497 -83.4604 301.189 142.042 96.5505 81.9724 -518.548 GPRESSURE: 56360 -226.703 76.1999 -14.6314 -108.624 326.606 158.187 140.982 165.949 -476.041 PRESSAVG: 56360 -62.9031 19.4976 -18.7282 -87.4262 -87.1719 -49.3583 -45.7589 -101.626 -33.9219 GPRESSAVG: 56360 -61.8577 18.9843 -27.8885 -97.7863 -85.697 -45.3289 -42.8957 -88.4605 -37.084 TIMING: 56360 CPU: 176.759, 0.00308059/step Wall: 176.759, 0.00308059/step, 0.379632 hours remaining, 235.113281 MB of memory in use. ENERGY: 56360 3987.1712 20494.5477 14916.9576 232.3605 -202936.7297 3050.5214 122.8478 0.0000 52356.6166 -107775.7070 300.8942 -160132.3235 -107426.3131 299.7019 -161.9654 -125.3793 768017.5609 -61.3323 -61.5462 LDB: ============= START OF LOAD BALANCING ============== 190.017 LDB: Largest compute 6997 load 0.028122 is 14.4% of average load 0.194777 LDB: Average compute 0.004396 is 2.3% of average load 0.194777 LDB: TIME 190.02 LOAD: AVG 0.194777 MAX 0.215258 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.113 MB LDB: TIME 190.021 LOAD: AVG 0.194777 MAX 0.215258 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.191 MB LDB: TIME 190.021 LOAD: AVG 0.194777 MAX 0.215258 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.191 MB LDB: ============== END OF LOAD BALANCING =============== 190.023 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 190.027 PRESSURE: 56400 62.0577 205.321 -116.232 144.442 -269.307 -57.3554 -84.4222 -65.6534 370.102 GPRESSURE: 56400 83.0638 199.132 -13.0637 40.2393 -195.127 -48.1293 44.7124 -70.3812 361.583 PRESSAVG: 56400 4.43442 99.0261 -22.9377 15.2485 -44.6383 -21.8623 0.28887 -62.9485 19.1401 GPRESSAVG: 56400 3.96836 102.902 -19.8793 10.8876 -45.3652 -21.4154 15.4788 -75.0021 19.0987 TIMING: 56400 CPU: 176.894, 0.00338581/step Wall: 176.894, 0.00338581/step, 0.417207 hours remaining, 233.761719 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: 56400 4011.4989 20594.6841 14946.9852 234.3040 -202979.8374 3197.1839 115.5965 0.0000 52033.9460 -107845.6389 299.0398 -159879.5849 -107484.0121 299.6879 54.2844 83.1732 767981.4425 -7.0213 -7.4327 PRESSURE: 56440 -142.604 -106.759 -105.871 -113.691 -96.9558 132.263 -45.5697 185.86 234.316 GPRESSURE: 56440 -121.874 -13.9585 -118.326 -83.1724 -64.0758 134.727 -79.9423 39.2684 286.977 PRESSAVG: 56440 -4.09231 -59.5219 12.2373 -97.2244 13.6702 3.69145 57.607 35.7219 57.2537 GPRESSAVG: 56440 -0.485841 -65.221 11.3179 -85.7398 13.9018 4.83419 41.9271 50.8745 53.377 TIMING: 56440 CPU: 177.019, 0.00310699/step Wall: 177.019, 0.003107/step, 0.382816 hours remaining, 233.761719 MB of memory in use. ENERGY: 56440 4096.4574 20568.2740 14957.7863 238.6722 -202912.2546 2958.9158 129.6469 0.0000 52066.0505 -107896.4514 299.2243 -159962.5020 -107528.7898 300.0635 -1.7479 33.6759 768714.7990 22.2772 22.2643 PRESSURE: 56480 -109.156 111.685 277.182 161.209 413.897 -23.0018 256.877 62.9046 527.847 GPRESSURE: 56480 -35.4973 -74.862 318.899 246.776 432.243 -36.1221 206.778 151.04 509.742 PRESSAVG: 56480 91.0589 1.73474 22.4561 27.4085 -41.3383 -55.7384 37.699 17.5756 14.3963 GPRESSAVG: 56480 87.8749 2.17166 29.442 16.871 -42.0853 -56.6721 36.9362 8.53311 19.3689 TIMING: 56480 CPU: 177.143, 0.00311159/step Wall: 177.143, 0.00311159/step, 0.383348 hours remaining, 234.003906 MB of memory in use. ENERGY: 56480 3992.6652 20701.2134 14981.5760 252.9113 -202821.5619 3091.4358 114.1497 0.0000 51847.5008 -107840.1098 297.9683 -159687.6105 -107485.1904 298.9593 277.5294 302.1626 767806.0309 21.3723 21.7195 PRESSURE: 56520 -494.319 23.385 215.251 68.6447 -474.711 41.1964 119.223 64.7551 -243.332 GPRESSURE: 56520 -450.1 32.2679 99.5496 105.698 -443.745 110.462 116.973 133.467 -221.788 PRESSAVG: 56520 -109.547 6.84387 52.0936 62.3709 54.4024 11.5262 -8.1216 79.3698 -38.63 GPRESSAVG: 56520 -110.134 4.54765 45.836 76.52 53.0779 14.9975 -14.9011 71.2356 -37.1427 TIMING: 56520 CPU: 177.268, 0.0031115/step Wall: 177.268, 0.0031115/step, 0.383302 hours remaining, 234.003906 MB of memory in use. ENERGY: 56520 4000.2883 20539.3312 15042.9255 257.8684 -202295.2004 2566.2370 115.0933 0.0000 51987.0540 -107786.4027 298.7703 -159773.4567 -107421.7343 299.2930 -404.1208 -371.8775 768421.0002 -31.2583 -31.3996 PRESSURE: 56560 -427.941 -103.071 46.0295 -85.9026 -16.3682 -79.9337 -61.2703 -175.195 -359.576 GPRESSURE: 56560 -451.928 16.6012 79.0314 32.3237 12.2445 -28.5812 39.1843 -274.393 -276.771 PRESSAVG: 56560 -190.749 66.2713 87.5834 96.5823 84.1335 -53.2347 -25.8066 -99.0363 -22.7755 GPRESSAVG: 56560 -189.201 67.7958 86.8521 94.3889 85.2027 -51.8295 -18.4855 -94.3089 -25.4181 TIMING: 56560 CPU: 177.392, 0.00310122/step Wall: 177.392, 0.00310122/step, 0.382002 hours remaining, 234.003906 MB of memory in use. ENERGY: 56560 4041.5018 20523.8141 15032.7038 238.8977 -202446.4763 2721.2378 121.0535 0.0000 52082.9646 -107684.3030 299.3215 -159767.2676 -107316.1605 299.6201 -267.9618 -238.8182 768444.7787 -43.1302 -43.1387 PRESSURE: 56600 150.811 135.331 57.887 53.7222 33.7023 -211.83 49.6164 -369.594 329.64 GPRESSURE: 56600 195.106 75.3325 14.7571 33.131 27.2809 -135.19 -41.7317 -405.65 352.384 PRESSAVG: 56600 -25.7426 60.6091 7.8995 34.0094 85.694 1.36704 -54.8722 -109.537 -15.4402 GPRESSAVG: 56600 -24.1749 56.6081 15.0011 33.3451 84.6775 -8.62453 -60.4709 -97.6142 -16.6406 TIMING: 56600 CPU: 177.515, 0.00307788/step Wall: 177.515, 0.00307788/step, 0.379092 hours remaining, 234.003906 MB of memory in use. ENERGY: 56600 3961.3392 20491.9076 15015.9655 246.0556 -202957.6488 3143.7267 129.0492 0.0000 52279.0408 -107690.5642 300.4484 -159969.6051 -107318.3904 299.9542 171.3846 191.5903 767221.5643 14.8371 14.6207 PRESSURE: 56640 -449.527 232.192 -93.0132 65.4127 -110.848 -144.539 -15.7233 -298.798 -373.507 GPRESSURE: 56640 -438.896 175.913 -116.322 44.8991 -105.424 -170.112 -64.7562 -227.659 -309.69 PRESSAVG: 56640 -52.0081 102.605 1.67325 -29.1802 128.528 138.904 44.8564 -33.0446 -8.64152 GPRESSAVG: 56640 -51.7656 97.3006 -8.73715 -36.4245 126.203 145.838 49.3351 -39.4222 -5.49605 TIMING: 56640 CPU: 177.639, 0.00311182/step Wall: 177.639, 0.00311181/step, 0.383237 hours remaining, 234.003906 MB of memory in use. ENERGY: 56640 4010.9448 20570.7851 15044.9617 255.2080 -202828.1603 2797.3611 131.3164 0.0000 52225.0361 -107792.5471 300.1380 -160017.5833 -107425.8678 299.4614 -311.2939 -284.6703 767393.3706 22.6260 22.9803 PRESSURE: 56680 -135.101 61.8947 -322.379 -62.0978 32.2007 2.16061 -225.919 -94.354 169.441 GPRESSURE: 56680 -97.6793 26.185 -316.936 -48.0998 25.4856 72.5554 -184.868 -127.406 191.933 PRESSAVG: 56680 -127.854 30.6273 -83.6949 -121.358 14.3322 -27.0644 8.00247 -149.623 66.027 GPRESSAVG: 56680 -128.459 42.8026 -69.5419 -113.599 18.4343 -31.8901 5.13446 -145.326 62.479 TIMING: 56680 CPU: 177.763, 0.00309031/step Wall: 177.763, 0.00309031/step, 0.380555 hours remaining, 234.003906 MB of memory in use. ENERGY: 56680 3856.6179 20607.2914 14965.0507 260.4592 -202562.4374 2858.5735 114.0136 0.0000 52122.7557 -107777.6754 299.5502 -159900.4311 -107415.3660 299.3318 22.1802 39.9132 766403.1806 -15.8318 -15.8486 PRESSURE: 56720 125.015 -232.856 -60.0364 -270.856 -154.611 0.723815 9.71566 39.3028 72.0823 GPRESSURE: 56720 134.867 -147.93 -99.3645 -257.558 -134.072 29.8645 102.935 30.6471 139.551 PRESSAVG: 56720 64.6317 58.4734 -80.3152 -17.903 -15.6832 -5.21952 4.7171 -19.2283 -44.184 GPRESSAVG: 56720 64.1427 60.6289 -96.2495 -28.3315 -21.3799 4.17655 15.5526 -24.8527 -39.8431 TIMING: 56720 CPU: 177.887, 0.00309291/step Wall: 177.887, 0.00309291/step, 0.38084 hours remaining, 234.003906 MB of memory in use. ENERGY: 56720 4024.2497 20657.2871 14941.1585 245.5481 -202755.1185 2963.2187 107.4798 0.0000 52082.3145 -107733.8619 299.3178 -159816.1764 -107378.6591 299.4176 14.1620 46.7819 765906.3854 1.5882 0.9733 PRESSURE: 56760 126.91 295.607 148.908 283.987 -340.904 -55.7094 194.904 -9.70928 -272.281 GPRESSURE: 56760 146.966 139.549 158 258.626 -339.991 -40.4869 87.5623 -97.3102 -214.149 PRESSAVG: 56760 58.6847 32.7583 -42.4042 7.40283 -111.377 83.4279 10.0705 113.047 40.24 GPRESSAVG: 56760 58.6477 30.011 -35.8453 9.96237 -109.907 70.9912 8.46987 112.699 40.1256 TIMING: 56760 CPU: 178.011, 0.0031125/step Wall: 178.011, 0.0031125/step, 0.383218 hours remaining, 234.003906 MB of memory in use. ENERGY: 56760 4080.6475 20598.1418 14947.4653 257.1460 -202752.5599 2938.7609 110.9093 0.0000 52086.0665 -107733.4227 299.3393 -159819.4891 -107369.9295 299.6681 -162.0913 -135.7246 767193.7092 -4.1509 -3.7112 PRESSURE: 56800 194.345 -132.288 -221.574 -98.5554 -40.3222 -46.1837 -163.079 7.78538 -156.189 GPRESSURE: 56800 170.681 -204.375 -233.3 108.754 29.1214 -84.0677 -272.081 30.5082 -148.094 PRESSAVG: 56800 150.99 23.7381 24.5415 31.3171 -81.0117 -21.7046 77.4084 28.7877 -90.6054 GPRESSAVG: 56800 148.913 23.5124 33.685 29.5733 -81.4154 -12.9065 65.6727 28.3098 -90.7941 TIMING: 56800 CPU: 178.136, 0.00311779/step Wall: 178.136, 0.00311779/step, 0.383835 hours remaining, 234.003906 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: 56800 4019.2809 20776.1717 15004.8540 247.6440 -202956.7949 3146.0209 118.5772 0.0000 51926.1052 -107718.1411 298.4200 -159644.2462 -107362.1364 299.9598 -0.7221 17.2361 765498.6617 -6.8757 -7.7656 PRESSURE: 56840 66.5887 148.693 -157.226 181.364 20.7733 88.1325 -174.15 129.611 -705.816 GPRESSURE: 56840 97.64 62.3238 -127.499 12.0824 -9.64442 32.4595 -73.5459 105.547 -626.522 PRESSAVG: 56840 100.503 -123.037 -7.60488 -88.844 -18.1756 -20.3785 23.9922 22.2769 -0.593375 GPRESSAVG: 56840 103.45 -122.08 -22.0381 -80.7973 -19.0304 -19.4575 35.4677 39.6552 -0.519038 TIMING: 56840 CPU: 178.261, 0.00312948/step Wall: 178.261, 0.00312948/step, 0.38524 hours remaining, 234.003906 MB of memory in use. ENERGY: 56840 4041.5594 20620.3139 14974.1879 248.7384 -202727.8619 2935.9159 117.6852 0.0000 52122.1011 -107667.3601 299.5464 -159789.4612 -107300.0500 299.6301 -206.1512 -179.5089 765258.4525 27.2447 27.9669 PRESSURE: 56880 -147.126 -176.437 101.839 -179.179 151.89 -289.122 1.02923 -296.863 -85.9522 GPRESSURE: 56880 -164.893 -120.052 -9.85743 -173.278 180.227 -139.322 54.9052 -292.643 -21.3253 PRESSAVG: 56880 -6.55277 -9.8166 50.3969 2.30783 74.4752 13.7515 -18.1491 32.2548 -15.8487 GPRESSAVG: 56880 -11.7195 -20.7786 56.7806 -3.80625 78.3781 4.51231 -19.5583 27.0282 -16.732 TIMING: 56880 CPU: 178.385, 0.00308936/step Wall: 178.385, 0.00308936/step, 0.380266 hours remaining, 234.003906 MB of memory in use. ENERGY: 56880 4010.5355 20678.2761 14980.9149 234.0954 -202778.9932 2791.1475 123.6076 0.0000 52255.5094 -107704.9068 300.3131 -159960.4162 -107336.4183 299.7492 -27.0626 -1.9971 765545.6962 17.3579 16.6422 PRESSURE: 56920 -469.42 -163.94 -68.9983 -142.603 -112.447 32.7985 -190.775 21.7956 -335.246 GPRESSURE: 56920 -449.32 -165.235 19.4214 -201.186 -130.182 101.219 -201.068 -71.9243 -219.971 PRESSAVG: 56920 -31.9621 -126.044 -9.4536 -115.848 27.3144 -75.3987 -125.096 -90.8135 -30.869 GPRESSAVG: 56920 -33.575 -112.471 -6.32663 -117.701 26.795 -75.1694 -133.715 -90.4521 -27.2163 TIMING: 56920 CPU: 178.508, 0.00309272/step Wall: 178.508, 0.00309271/step, 0.380644 hours remaining, 234.003906 MB of memory in use. ENERGY: 56920 3990.6792 20445.8630 14988.1373 258.5750 -202424.9582 2771.1703 123.3979 0.0000 52215.8901 -107631.2456 300.0854 -159847.1356 -107273.5399 300.3302 -305.7042 -266.4909 767512.6870 -11.8389 -11.3321 PRESSURE: 56960 -134.736 -108.951 259.8 -152.746 90.5267 -110.271 133.806 -113.242 179.713 GPRESSURE: 56960 -84.3209 -22.8603 286.212 -128.966 119.898 -110.216 57.8545 -105.417 157.169 PRESSAVG: 56960 -62.5176 -48.7476 79.4738 -53.3336 -24.8837 -9.65831 -46.0984 -13.8158 23.868 GPRESSAVG: 56960 -56.0068 -54.0404 79.5041 -51.2501 -26.9025 -6.66803 -41.5248 -22.2495 19.2348 TIMING: 56960 CPU: 178.632, 0.00308852/step Wall: 178.632, 0.00308852/step, 0.380093 hours remaining, 234.003906 MB of memory in use. ENERGY: 56960 3980.9820 20649.9610 14954.7217 261.2682 -202462.2774 2797.8365 118.2714 0.0000 51904.7601 -107794.4765 298.2974 -159699.2366 -107435.3683 299.1934 45.1680 64.2486 766559.0547 -21.1778 -21.2248 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57000 181.921 5.52842 -128.302 -85.3909 244.52 -152.863 -254.349 -120.976 20.9951 GPRESSURE: 57000 209.051 44.5892 -175.575 -271.931 198.285 -93.8197 -156.857 4.59141 150.777 PRESSAVG: 57000 127.623 48.1392 196.604 -27.0736 -48.9934 -28.4434 72.1735 -11.6073 -35.9702 GPRESSAVG: 57000 122.586 55.565 188.613 -18.4018 -43.9938 -23.4662 67.1111 -5.58179 -34.5311 TIMING: 57000 CPU: 178.78, 0.00369443/step Wall: 178.78, 0.00369444/step, 0.454621 hours remaining, 234.003906 MB of memory in use. ENERGY: 57000 4049.1713 20438.3784 14990.4177 250.5440 -202836.5553 3050.8554 111.7201 0.0000 52148.6810 -107796.7875 299.6992 -159945.4685 -107428.4488 299.0959 149.1453 186.0378 766436.3866 14.2198 14.6869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 PRESSURE: 57040 32.9905 -17.7164 0.0499197 -117.42 -85.5097 161.896 -114.191 123.576 17.2366 GPRESSURE: 57040 105.986 -84.6179 -71.337 -165.174 -100.11 116.717 -37.2653 140.873 12.5129 PRESSAVG: 57040 41.8387 56.411 41.7406 -42.2497 -122.419 16.6394 -92.0105 24.3277 42.5848 GPRESSAVG: 57040 48.3323 43.8979 40.9558 -53.2067 -128.791 7.57276 -82.2141 19.9515 41.1331 TIMING: 57040 CPU: 178.906, 0.00316797/step Wall: 178.906, 0.00316797/step, 0.389801 hours remaining, 234.003906 MB of memory in use. ENERGY: 57040 4044.6485 20581.3916 14955.1032 239.7932 -202398.9682 2738.2373 112.6680 0.0000 51958.1337 -107768.9927 298.6041 -159727.1264 -107400.7081 298.7860 -11.7609 6.1297 767310.4886 -12.6653 -13.1085 PRESSURE: 57080 -441.719 -113.389 276.047 -148.846 -430.29 -108.076 227.683 -203.196 -216.279 GPRESSURE: 57080 -454.155 -49.2849 163.101 -105.351 -418.273 -39.5414 153.42 -161.69 -114.036 PRESSAVG: 57080 70.3781 47.7998 -4.69954 -23.5465 -107.738 -7.49558 -84.7112 -87.687 -59.7702 GPRESSAVG: 57080 66.7908 54.6889 -0.785818 -21.226 -102.584 -5.47558 -76.5225 -79.437 -61.5295 TIMING: 57080 CPU: 179.03, 0.00310259/step Wall: 179.03, 0.00310259/step, 0.381722 hours remaining, 234.003906 MB of memory in use. ENERGY: 57080 4017.6314 20427.2588 14960.4304 250.1786 -202369.2610 2701.6061 112.5181 0.0000 52117.7951 -107781.8425 299.5217 -159899.6376 -107415.3166 299.6073 -362.7629 -328.8214 767886.6732 -32.3766 -32.4410 PRESSURE: 57120 -114.272 -88.7652 -60.402 -33.2031 -67.9999 -49.4851 -25.2333 -115.42 -420.764 GPRESSURE: 57120 -14.9404 -117.244 -3.148 -78.8369 -41.1103 -31.1279 -41.1863 -53.936 -488.542 PRESSAVG: 57120 -85.3834 -5.23567 26.7507 6.0748 -127.234 47.4509 20.7264 -39.0662 33.4247 GPRESSAVG: 57120 -85.5518 -8.98323 25.8955 9.91564 -130.52 48.5875 8.67051 -57.236 37.4413 TIMING: 57120 CPU: 179.155, 0.00310474/step Wall: 179.155, 0.00310474/step, 0.381952 hours remaining, 234.003906 MB of memory in use. ENERGY: 57120 4025.5984 20579.9007 14983.0756 275.2645 -202629.7901 2905.9378 117.1960 0.0000 52107.2783 -107635.5388 299.4612 -159742.8171 -107274.7694 299.6776 -201.0119 -181.5309 767833.3402 -59.7310 -59.5435 PRESSURE: 57160 24.1321 25.3294 -77.2757 90.4625 -79.9918 266.951 6.04624 251.912 -158.711 GPRESSURE: 57160 18.1179 -48.6908 -100.244 144.683 21.6066 122.115 97.1498 223.854 -173.188 PRESSAVG: 57160 -5.25058 -86.0323 -75.2991 -21.081 29.6651 73.882 -8.76812 23.6565 -66.1801 GPRESSAVG: 57160 -0.132992 -79.1909 -80.6809 -27.5161 29.6407 73.7147 -13.7913 33.3383 -70.8271 TIMING: 57160 CPU: 179.278, 0.00308321/step Wall: 179.278, 0.00308321/step, 0.379269 hours remaining, 234.003906 MB of memory in use. ENERGY: 57160 4010.3786 20601.4597 15014.1546 246.3588 -202714.0892 2837.2512 111.2291 0.0000 52271.5563 -107621.7008 300.4054 -159893.2571 -107262.6915 299.9119 -71.5236 -44.4878 767348.8763 -13.9219 -13.7731 PRESSURE: 57200 -107.122 -140.178 -166.982 -119.316 -67.945 -48.4601 -105.793 5.3809 -277.533 GPRESSURE: 57200 -134.568 -198.375 -157.628 -180.181 -5.55981 -34.6243 -27.9629 -25.8939 -230.903 PRESSAVG: 57200 47.879 -163.21 -71.2195 -119.743 -45.3053 -108.928 10.3822 -97.5779 25.548 GPRESSAVG: 57200 41.9765 -164.356 -66.89 -110.65 -41.3984 -113.451 14.4753 -94.5157 28.4847 TIMING: 57200 CPU: 179.403, 0.00312193/step Wall: 179.403, 0.00312193/step, 0.383997 hours remaining, 234.003906 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: 57200 4089.6808 20604.9341 14967.7314 243.4382 -202637.2768 2749.4287 122.3262 0.0000 52251.0273 -107608.7101 300.2874 -159859.7374 -107245.7354 300.3397 -150.8667 -123.6769 766436.2308 9.3739 9.6876 PRESSURE: 57240 129.389 -2.47272 -234.395 -27.0547 -148.32 -156.025 -229.711 -30.5359 384.281 GPRESSURE: 57240 41.0662 130.731 -145.202 67.4968 -43.721 -187.563 -294.853 -59.5547 426.666 PRESSAVG: 57240 -15.7128 -94.3179 -119.549 -100.682 2.82 -108.92 -74.7779 -2.03292 -28.1671 GPRESSAVG: 57240 -18.1688 -95.3712 -120.308 -100.472 -3.45785 -103.175 -70.7362 -4.65994 -20.607 TIMING: 57240 CPU: 179.527, 0.00310685/step Wall: 179.527, 0.00310685/step, 0.382108 hours remaining, 234.003906 MB of memory in use. ENERGY: 57240 3986.5376 20477.6691 14980.2432 246.9069 -202894.2623 3271.1774 115.8874 0.0000 52207.1284 -107608.7123 300.0351 -159815.8407 -107246.2956 299.7826 121.7832 141.3371 766941.2605 -13.6867 -14.0779 PRESSURE: 57280 114.076 226.991 -95.4858 156.584 100.624 -275.698 -115.601 -196.472 -609.43 GPRESSURE: 57280 237.123 216.813 -92.5151 71.6052 45.0529 -310.175 -136.501 -156.045 -569.336 PRESSAVG: 57280 29.5744 62.232 -27.3577 21.3413 -36.4858 -183.746 -43.1455 -86.1022 -17.2764 GPRESSAVG: 57280 31.475 62.4644 -28.4928 20.0279 -33.053 -186.27 -45.3719 -82.4003 -20.1683 TIMING: 57280 CPU: 179.652, 0.00312399/step Wall: 179.652, 0.00312399/step, 0.384182 hours remaining, 234.003906 MB of memory in use. ENERGY: 57280 4072.5456 20538.3451 14972.0477 238.1918 -202439.5674 2825.1550 115.6641 0.0000 52041.7752 -107635.8430 299.0848 -159677.6182 -107276.5537 299.9757 -131.5768 -95.7199 767536.4968 -8.0626 -7.2488 PRESSURE: 57320 -110.685 387.108 175.849 267.396 -27.7501 143.447 82.5184 127.788 30.0435 GPRESSURE: 57320 -37.1988 292.731 169.604 188.009 17.6094 74.4198 112.118 143.104 -35.3092 PRESSAVG: 57320 -148.129 194.926 -13.2791 87.7097 41.0192 -75.5406 -75.0331 -40.5464 -45.6461 GPRESSAVG: 57320 -142.11 188.555 -10.7713 73.5381 34.4811 -73.0541 -70.8802 -46.2615 -44.9268 TIMING: 57320 CPU: 179.778, 0.00315536/step Wall: 179.778, 0.00315536/step, 0.388004 hours remaining, 234.003906 MB of memory in use. ENERGY: 57320 3907.0031 20625.4246 15002.9018 239.3180 -202569.1582 2939.3745 113.6000 0.0000 52112.0493 -107629.4869 299.4887 -159741.5362 -107267.0618 299.2060 -36.1304 -18.2996 767901.3076 -50.9188 -50.8519 PRESSURE: 57360 -349.341 -19.3308 57.193 -153.918 63.1563 283.759 36.0213 205.837 -675.798 GPRESSURE: 57360 -341.015 72.6907 4.83959 -147.762 81.2611 282.954 -12.4887 122.838 -620.643 PRESSAVG: 57360 -63.0825 45.4097 24.7976 -78.3994 100.187 42.2911 -32.4533 -8.58174 -75.7571 GPRESSAVG: 57360 -62.2138 53.4684 26.9707 -68.3467 106.138 41.3211 -34.7341 3.66919 -83.4019 TIMING: 57360 CPU: 179.902, 0.0030961/step Wall: 179.902, 0.0030961/step, 0.380683 hours remaining, 234.003906 MB of memory in use. ENERGY: 57360 4012.4859 20535.0864 14884.6994 240.4973 -202269.6320 2717.1768 122.3699 0.0000 52193.9634 -107563.3530 299.9594 -159757.3163 -107200.6203 299.7217 -320.6610 -293.4657 768550.1091 -12.8841 -13.1594 PRESSURE: 57400 -183.538 120.83 -216.808 27.0371 -11.9718 -28.808 -166.184 -96.5874 456.263 GPRESSURE: 57400 -108.824 55.6716 -175.171 42.9389 35.807 -15.3161 -108.556 -131.194 411.533 PRESSAVG: 57400 -72.8632 108.502 -35.1958 -8.93008 69.4333 115.514 -20.6775 36.5286 50.3473 GPRESSAVG: 57400 -76.3643 106.771 -36.394 -7.46124 67.124 122.001 -32.3101 22.6699 54.8366 TIMING: 57400 CPU: 180.027, 0.00311142/step Wall: 180.027, 0.00311142/step, 0.382532 hours remaining, 234.003906 MB of memory in use. ENERGY: 57400 3969.6713 20655.4822 14982.6167 238.7631 -202632.6609 3043.9519 120.2828 0.0000 52206.6701 -107415.2227 300.0325 -159621.8928 -107068.4517 299.5210 86.9175 112.8388 767282.0486 15.6391 15.1987 PRESSURE: 57440 243.871 121.526 -65.651 102.051 -320.818 -105.962 -82.8362 -116.306 -4.16322 GPRESSURE: 57440 227.442 119.865 -37.3433 161.686 -320.355 -41.4507 -197.445 -79.8274 98.7036 PRESSAVG: 57440 -29.644 -18.7961 -32.3585 -80.9714 72.0798 0.182034 -9.17043 -34.5783 -17.5922 GPRESSAVG: 57440 -36.0541 -14.4649 -29.1713 -87.2381 81.8838 -0.40409 -2.32778 -27.0174 -19.4004 TIMING: 57440 CPU: 180.151, 0.00312007/step Wall: 180.151, 0.00312007/step, 0.383561 hours remaining, 234.003906 MB of memory in use. ENERGY: 57440 3918.8005 20428.9465 15025.4301 271.0232 -202796.6847 2973.7327 122.2775 0.0000 52559.0059 -107497.4683 302.0573 -160056.4741 -107126.9455 300.3533 -27.0367 1.9304 767344.9714 8.2812 8.8098 PRESSURE: 57480 -49.4977 -112.179 -62.6754 -58.7671 133.344 31.4389 -122.455 45.0935 29.1334 GPRESSURE: 57480 -41.3657 -170.233 6.61292 -29.6993 189.3 -15.1723 -45.5339 62.2079 38.2388 PRESSAVG: 57480 -7.97823 21.488 -46.9102 44.5879 -4.4155 11.922 -93.5638 30.2173 -95.5623 GPRESSAVG: 57480 6.48186 14.0105 -49.551 52.5891 -11.8914 10.344 -83.9143 19.9038 -101.665 TIMING: 57480 CPU: 180.275, 0.00309939/step Wall: 180.275, 0.00309939/step, 0.380984 hours remaining, 234.003906 MB of memory in use. ENERGY: 57480 3974.8060 20642.9757 14926.8813 225.5462 -202368.5115 2539.7718 114.0124 0.0000 52405.4063 -107539.1118 301.1746 -159944.5181 -107171.5812 300.5905 37.6597 62.0576 768601.3138 -35.9854 -35.6914 PRESSURE: 57520 118.262 -58.1645 -122.03 7.92326 -122.663 1.96596 -200.114 3.73692 174.201 GPRESSURE: 57520 160.201 -9.67786 -202.3 -52.832 -163.364 -88.9384 -145.509 -49.3961 260.844 PRESSAVG: 57520 36.064 -11.8846 104.299 49.3039 -75.8613 -89.9676 30.5191 -84.8121 -97.6099 GPRESSAVG: 57520 21.2569 -10.8747 102.523 40.3987 -71.0284 -86.9471 25.154 -81.0703 -89.2642 TIMING: 57520 CPU: 180.4, 0.00310642/step Wall: 180.4, 0.00310642/step, 0.381814 hours remaining, 234.003906 MB of memory in use. ENERGY: 57520 4047.7589 20732.8514 14913.8726 237.0245 -202495.1435 2810.9784 112.7952 0.0000 52081.1502 -107558.7123 299.3111 -159639.8625 -107204.3345 299.9024 56.6001 85.8938 767608.2071 -45.8024 -46.3452 PRESSURE: 57560 235.96 168.676 -40.0865 211.39 -69.5269 -21.6968 -94.8291 72.087 120.68 GPRESSURE: 57560 228.312 90.3338 3.79922 290.755 27.1844 26.8435 -21.582 82.0606 108.491 PRESSAVG: 57560 5.64443 8.29032 -49.7424 64.8555 99.5919 -166.334 -123.141 -109.499 45.5375 GPRESSAVG: 57560 17.0168 9.65636 -48.0779 74.8116 94.2313 -172.299 -124.977 -99.8551 41.2551 TIMING: 57560 CPU: 180.523, 0.00308566/step Wall: 180.523, 0.00308566/step, 0.379228 hours remaining, 234.003906 MB of memory in use. ENERGY: 57560 4009.1749 20472.0074 14979.2235 233.0112 -202673.4143 3074.3664 117.7264 0.0000 52170.7683 -107617.1363 299.8261 -159787.9046 -107247.6099 300.0205 95.7044 121.3291 766805.0247 50.2579 50.8344 PRESSURE: 57600 -125.837 -116.659 -77.1681 -99.3431 40.0787 -221.887 -141.692 -130.065 -143.789 GPRESSURE: 57600 -100.897 -14.6823 -62.1663 -36.7391 73.9631 -239.867 -153.128 -56.0067 -120.483 PRESSAVG: 57600 -54.9056 78.6398 16.1697 113.106 -68.6837 -206.381 -47.3433 -115.473 29.9848 GPRESSAVG: 57600 -60.084 81.5005 19.8169 108.705 -63.5776 -198.889 -44.6981 -126.326 31.1881 TIMING: 57600 CPU: 180.646, 0.00307897/step Wall: 180.646, 0.00307897/step, 0.378371 hours remaining, 234.003906 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: 57600 3958.6492 20573.1438 14967.9243 255.6715 -202554.0242 2758.2905 119.0217 0.0000 52260.2549 -107661.0683 300.3404 -159921.3232 -107301.3385 299.9164 -76.5157 -49.1388 766395.0139 -31.2015 -30.8245 PRESSURE: 57640 36.2847 75.5887 -156.392 52.6773 147.639 202.524 -167.281 262.852 -151.459 GPRESSURE: 57640 34.6755 52.6375 -166.05 70.7443 235.994 192.277 -169.019 140.632 -163.218 PRESSAVG: 57640 -13.4712 -10.547 -52.4618 -10.0377 25.1623 -33.8029 -86.1173 43.3204 -64.2627 GPRESSAVG: 57640 -11.5297 -20.968 -61.2721 -10.987 22.903 -33.264 -84.4826 42.5886 -64.9498 TIMING: 57640 CPU: 180.77, 0.00309998/step Wall: 180.77, 0.00309998/step, 0.380918 hours remaining, 234.003906 MB of memory in use. ENERGY: 57640 3938.7374 20551.6363 14984.4974 253.3958 -202600.0740 2873.4619 106.4762 0.0000 52138.0195 -107753.8495 299.6379 -159891.8690 -107395.9557 300.1575 10.8215 35.8171 765879.0038 -17.5239 -17.8588 PRESSURE: 57680 -89.4844 126.071 -182.4 103.584 -148.209 -262.752 -142.113 -191.892 -811.217 GPRESSURE: 57680 -50.541 97.3116 -299.225 -0.361418 -144.905 -218.699 -24.2078 -102.066 -780.356 PRESSAVG: 57680 78.1885 95.3189 -0.620873 74.762 -32.9683 -84.6178 6.82748 -30.4621 -29.2776 GPRESSAVG: 57680 72.9729 103.929 -0.790712 69.4973 -35.3115 -98.839 7.84053 -21.1023 -21.5332 TIMING: 57680 CPU: 180.894, 0.00310612/step Wall: 180.894, 0.00310612/step, 0.381638 hours remaining, 234.003906 MB of memory in use. ENERGY: 57680 4005.8894 20523.2086 14926.1281 246.7872 -202519.6131 2724.7033 109.3236 0.0000 52218.7941 -107764.7788 300.1021 -159983.5729 -107400.3412 299.7542 -349.6370 -325.2672 766959.3125 5.3142 5.3761 PRESSURE: 57720 68.7393 -65.8209 74.0644 -60.4626 118.145 57.6103 101.468 170.495 -379.848 GPRESSURE: 57720 117.537 -27.6741 -2.11542 -58.7607 120.567 -16.9971 88.8562 202.749 -369.23 PRESSAVG: 57720 26.3803 18.4895 -9.14018 1.48639 -10.2487 -56.0466 24.4257 28.2111 -9.98761 GPRESSAVG: 57720 34.3392 17.0753 -8.11329 17.2506 -11.5334 -53.0062 23.2105 26.1123 -15.2856 TIMING: 57720 CPU: 181.019, 0.00310435/step Wall: 181.019, 0.00310435/step, 0.381386 hours remaining, 234.003906 MB of memory in use. ENERGY: 57720 4096.4348 20507.6685 14949.5083 252.5875 -202792.2617 2842.7065 107.6929 0.0000 52254.7073 -107780.9559 300.3085 -160035.6632 -107427.5909 299.9718 -64.3213 -43.7087 766640.5438 2.0480 2.5067 PRESSURE: 57760 -8.47495 91.6604 90.0596 66.9486 278.137 32.0263 96.1917 145.322 284.056 GPRESSURE: 57760 -5.77143 48.2902 102.91 11.062 370.184 12.3847 50.1042 62.7726 277.608 PRESSAVG: 57760 45.0083 -115.812 -6.15169 -120.625 -22.0147 -45.0276 8.61066 82.9401 35.5066 GPRESSAVG: 57760 38.9692 -116.58 -4.19045 -129.912 -18.1938 -38.1477 5.88913 80.0914 38.9961 TIMING: 57760 CPU: 181.142, 0.00308534/step Wall: 181.142, 0.00308534/step, 0.379017 hours remaining, 234.003906 MB of memory in use. ENERGY: 57760 3990.8509 20430.4842 14938.4424 259.5647 -202665.4333 2963.2117 113.1944 0.0000 52081.0264 -107888.6586 299.3104 -159969.6850 -107524.4308 299.6179 184.5728 214.0069 766707.7381 19.5001 19.9238 PRESSURE: 57800 55.8121 -78.8614 138.637 -77.6939 69.0353 -124.259 175.971 -61.3 192.61 GPRESSURE: 57800 29.7186 -43.8934 91.9908 -49.5414 56.4868 -67.1582 121.057 -189.711 295.762 PRESSAVG: 57800 -104.802 73.5733 -93.2379 55.9016 103.773 -133.345 -72.9675 -36.5451 11.5082 GPRESSAVG: 57800 -97.123 78.5076 -93.4051 50.9104 101.144 -134.693 -68.5028 -43.3833 4.90923 TIMING: 57800 CPU: 181.266, 0.00309003/step Wall: 181.266, 0.00309003/step, 0.379559 hours remaining, 234.003906 MB of memory in use. ENERGY: 57800 4002.2043 20645.4657 14902.1771 260.2789 -202478.1395 2722.6572 117.8731 0.0000 51946.6693 -107880.8139 298.5382 -159827.4832 -107528.7691 298.9580 105.8193 127.3223 767027.9389 3.4933 2.9767 PRESSURE: 57840 -447.112 190.874 -156.782 215.175 -198.955 11.7313 -84.9667 -56.3248 -167 GPRESSURE: 57840 -440.307 262.107 -60.8625 104.221 -114.244 59.3392 3.95512 -133.896 -183.211 PRESSAVG: 57840 -6.88465 -49.6342 17.6735 -34.1055 114.827 -75.3375 74.6286 -82.8696 -77.5796 GPRESSAVG: 57840 -5.78634 -54.8457 18.8636 -34.7621 109.698 -74.023 71.5735 -77.7326 -73.9763 TIMING: 57840 CPU: 181.389, 0.00308115/step Wall: 181.389, 0.00308114/step, 0.378433 hours remaining, 234.003906 MB of memory in use. ENERGY: 57840 4037.9312 20620.8088 14938.8965 238.0923 -202759.1384 2831.1622 122.7113 0.0000 52099.0676 -107870.4685 299.4141 -159969.5361 -107509.6076 299.7372 -271.0222 -245.9206 767857.5315 10.1209 9.9786 PRESSURE: 57880 97.5543 -193.391 -215.389 -180.75 127.159 12.5318 -123.696 -13.8441 -174.605 GPRESSURE: 57880 139.193 -157.575 -204.259 -129.043 145.628 9.10651 -272.298 -156.645 -161.979 PRESSAVG: 57880 38.7426 -51.9272 -149.169 -29.4748 12.6768 -19.5645 -62.475 -76.4843 6.4024 GPRESSAVG: 57880 29.2013 -50.8801 -154.286 -21.4612 19.5829 -23.9721 -63.1396 -71.9483 8.19639 TIMING: 57880 CPU: 181.512, 0.00308641/step Wall: 181.512, 0.00308641/step, 0.379045 hours remaining, 234.003906 MB of memory in use. ENERGY: 57880 3908.0761 20472.7549 14904.5533 260.9657 -203095.4487 3244.4999 119.1298 0.0000 52209.5622 -107975.9069 300.0491 -160185.4691 -107616.4185 299.0184 16.7024 40.9472 766687.6499 19.2739 18.9935 PRESSURE: 57920 -88.7411 81.2177 -119.919 46.5711 150.734 -158.78 -72.9303 -118.645 224.117 GPRESSURE: 57920 -110.578 131.261 -140.96 -5.1307 154.651 -183.393 -61.5578 -87.6177 337.756 PRESSAVG: 57920 -55.7972 74.7366 -145.997 60.3369 92.984 -35.4592 -78.6969 -28.7148 6.47045 GPRESSAVG: 57920 -49.0757 71.5375 -138.615 59.543 88.4743 -28.6576 -81.4835 -30.0267 3.15655 TIMING: 57920 CPU: 181.636, 0.00309825/step Wall: 181.636, 0.00309825/step, 0.380465 hours remaining, 234.003906 MB of memory in use. ENERGY: 57920 3908.7285 20621.4509 14944.8732 252.7184 -202868.4305 3090.2821 117.5969 0.0000 51938.4607 -107994.3200 298.4910 -159932.7807 -107627.2883 299.0500 95.3700 127.2764 766493.0741 14.5524 14.1851 PRESSURE: 57960 -274.013 -124.052 71.6814 -192.966 -51.2572 -79.4116 40.8698 -78.2039 3.15043 GPRESSURE: 57960 -252.779 -179.965 38.2365 -144.763 46.767 -119.236 136.776 -80.2493 -34.0558 PRESSAVG: 57960 -2.58437 7.68484 -102.172 -40.81 4.49571 -42.3052 -92.978 -12.1836 15.2827 GPRESSAVG: 57960 -5.08649 6.41847 -108.849 -37.6387 11.6972 -47.6497 -83.6581 -10.0545 10.5972 TIMING: 57960 CPU: 181.759, 0.00307837/step Wall: 181.759, 0.00307837/step, 0.377989 hours remaining, 234.003906 MB of memory in use. ENERGY: 57960 4033.4427 20600.8647 14905.2081 235.4365 -202848.3713 2958.5142 109.7442 0.0000 52026.9709 -107978.1899 298.9997 -160005.1608 -107617.4236 298.9899 -107.3731 -80.0227 766846.0388 5.7313 5.7360 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58000 17.3946 -90.434 215.501 -162.404 119.917 63.1728 174.715 22.8316 -36.9639 GPRESSURE: 58000 21.8094 -104.156 210.11 -175.758 88.7912 52.8796 164.334 29.7901 71.2904 PRESSAVG: 58000 -35.2186 -15.3183 47.5309 -94.0073 151.848 -48.4181 3.14284 -59.6837 -76.6856 GPRESSAVG: 58000 -35.7035 -10.9058 52.9076 -102.05 145.822 -48.5655 -3.44118 -70.0922 -71.492 TIMING: 58000 CPU: 182.012, 0.00630447/step Wall: 182.012, 0.00630447/step, 0.774049 hours remaining, 234.003906 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: 58000 3966.1496 20590.3109 14939.8773 250.9817 -202872.0613 2920.2851 113.2868 0.0000 52204.6414 -107886.5286 300.0208 -160091.1700 -107527.0655 299.5032 33.4493 60.6304 766570.3135 13.3146 12.8756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 PRESSURE: 58040 56.9763 -129.268 -209.478 -160.055 -67.1561 183.048 -342.412 129.322 141.768 GPRESSURE: 58040 48.9452 -125.977 -133.674 -7.37165 16.5817 184.021 -278.728 94.3221 130.152 PRESSAVG: 58040 -61.0114 13.9472 22.4714 -26.4503 -34.0498 146.202 -72.2045 83.7144 62.0626 GPRESSAVG: 58040 -60.6883 9.36164 22.8846 -9.29162 -30.1275 154.415 -68.5133 80.2236 59.6065 TIMING: 58040 CPU: 182.141, 0.00324327/step Wall: 182.141, 0.00324327/step, 0.398165 hours remaining, 234.003906 MB of memory in use. ENERGY: 58040 3987.2196 20650.3895 14924.4680 261.5505 -202776.9482 2901.5910 119.3271 0.0000 52063.1159 -107869.2865 299.2074 -159932.4025 -107505.5653 300.0951 43.8627 65.2262 767433.4538 -10.9995 -10.4031 PRESSURE: 58080 3.97822 160.293 295.099 162.903 109.868 114.58 159.924 79.0208 494.597 GPRESSURE: 58080 13.5371 148.457 330.374 98.2327 88.8815 139.202 179.695 79.457 598.365 PRESSAVG: 58080 45.1609 23.0826 194.128 6.64694 -64.8892 -18.1938 46.9272 -55.3162 4.25837 GPRESSAVG: 58080 47.7821 18.4452 195.634 1.50432 -67.3596 -23.6536 37.5531 -45.6727 3.23753 TIMING: 58080 CPU: 182.265, 0.00309182/step Wall: 182.265, 0.00309181/step, 0.379537 hours remaining, 233.988281 MB of memory in use. ENERGY: 58080 3908.9623 20532.1879 14901.7004 262.7657 -202918.9601 3139.5254 117.0657 0.0000 52225.1020 -107831.6506 300.1384 -160056.7526 -107464.7723 299.6504 202.8141 233.5945 766684.7073 -5.1566 -5.4467 PRESSURE: 58120 147.189 -80.4293 98.7097 -101.288 -108.952 -200.057 13.0515 -194.994 122.769 GPRESSURE: 58120 191.304 -87.2873 145.4 -81.1428 9.47853 -163.241 -88.2671 -274.273 58.0714 PRESSAVG: 58120 58.1002 -12.6935 155.682 -23.835 -34.1006 81.3789 39.5162 78.2891 18.4853 GPRESSAVG: 58120 49.5992 -4.18919 152.105 -33.5653 -25.6372 76.3253 38.5053 77.0373 20.3607 TIMING: 58120 CPU: 182.389, 0.00309814/step Wall: 182.389, 0.00309814/step, 0.380279 hours remaining, 233.988281 MB of memory in use. ENERGY: 58120 3976.6109 20532.2324 14924.3480 244.3099 -202162.1323 2724.1464 123.9489 0.0000 51910.3703 -107726.1656 298.3296 -159636.5359 -107362.4141 299.2272 53.6689 86.2847 768474.9133 14.1616 14.7742 PRESSURE: 58160 140.068 -73.7467 25.7712 -106.135 35.7575 -168.924 10.8863 -115.154 602.875 GPRESSURE: 58160 183.631 -88.7813 -15.6516 -8.85611 67.6112 -140.714 -5.05004 -42.6871 608.04 PRESSAVG: 58160 4.19073 -3.47361 -15.9981 -26.8221 -55.4172 -47.4962 -62.3667 -34.3103 13.9881 GPRESSAVG: 58160 14.1288 -1.50837 -12.3034 -29.1852 -62.6345 -44.7198 -51.1325 -32.0607 11.0351 TIMING: 58160 CPU: 182.512, 0.00308273/step Wall: 182.512, 0.00308274/step, 0.378355 hours remaining, 233.988281 MB of memory in use. ENERGY: 58160 3919.8849 20822.2391 14900.7893 249.0631 -202945.8512 3185.2761 119.3493 0.0000 52071.9664 -107677.2829 299.2583 -159749.2493 -107318.5228 299.2530 259.5669 286.4275 767830.8671 -12.4128 -12.4902 PRESSURE: 58200 -169.739 126.768 -249.966 112.724 62.1135 -97.6228 -170.606 26.9437 197.733 GPRESSURE: 58200 -103.09 37.4353 -267.606 248.767 94.1477 -78.5291 -103.82 6.72567 169.648 PRESSAVG: 58200 -11.5776 -14.2604 8.09876 -43.8718 -22.135 -134.427 39.5526 -20.7248 -2.75051 GPRESSAVG: 58200 -13.47 -21.3342 9.34013 -35.2631 -22.4444 -134.441 29.0448 -13.7248 1.28181 TIMING: 58200 CPU: 182.635, 0.00307111/step Wall: 182.635, 0.00307111/step, 0.376894 hours remaining, 233.988281 MB of memory in use. ENERGY: 58200 4033.2526 20610.9831 14907.4124 256.5971 -202896.7927 3121.4159 117.4954 0.0000 52180.5087 -107669.1276 299.8821 -159849.6363 -107305.0623 299.5557 30.0360 53.5686 769158.6490 -12.1544 -11.5442 PRESSURE: 58240 26.0411 -197.457 -73.9489 -172.308 -46.1326 106.29 -17.7369 113.688 -39.1674 GPRESSURE: 58240 43.2085 -169.712 -79.5348 -119.062 -74.5229 132.397 21.1393 23.4526 65.5327 PRESSAVG: 58240 97.7153 -5.29433 -133.322 3.76757 -48.0657 -37.1335 -64.5213 34.2577 -72.9467 GPRESSAVG: 58240 96.4971 -10.7486 -132.941 0.96798 -52.571 -37.1864 -56.4149 31.0103 -68.1436 TIMING: 58240 CPU: 182.759, 0.00309874/step Wall: 182.759, 0.00309874/step, 0.380249 hours remaining, 234.003906 MB of memory in use. ENERGY: 58240 3999.9833 20540.0882 14878.9896 260.3412 -202888.1719 3175.7883 112.2398 0.0000 52165.2286 -107755.5129 299.7943 -159920.7415 -107396.7480 299.3341 -19.7530 11.4061 768884.8109 -7.7657 -8.0725 PRESSURE: 58280 -489.782 -49.8821 -153.564 16.9991 -66.6832 -72.4911 -95.2213 -123.507 19.4236 GPRESSURE: 58280 -447.628 -5.47351 -75.5741 -6.39767 -29.0818 -165.411 -251.153 -134.359 22.8701 PRESSAVG: 58280 29.7721 -28.858 -110.117 13.1041 67.7432 -85.9207 -54.2445 -113.078 67.0909 GPRESSAVG: 58280 31.9957 -23.8953 -112.525 14.6487 68.3228 -85.9101 -58.3442 -108.385 62.6267 TIMING: 58280 CPU: 182.883, 0.00309344/step Wall: 182.883, 0.00309343/step, 0.379564 hours remaining, 234.003906 MB of memory in use. ENERGY: 58280 4003.3049 20505.3015 14909.5628 241.0087 -202430.1754 2835.1147 110.7925 0.0000 52025.0033 -107800.0869 298.9884 -159825.0902 -107440.0014 299.5920 -179.0140 -151.2799 769682.9410 54.8687 54.3151 PRESSURE: 58320 223.918 -200.866 -111.08 -76.2883 123.417 -333.483 -48.6591 -374.965 -23.2543 GPRESSURE: 58320 242.68 -257.132 -196.37 0.305785 187.817 -253.821 34.2369 -346.731 -18.9601 PRESSAVG: 58320 18.6101 -91.3298 -40.9946 13.8628 -128.429 2.9731 13.1215 -51.1647 -28.4825 GPRESSAVG: 58320 17.1847 -98.2269 -45.442 13.2855 -127.296 4.61379 16.7545 -56.7598 -28.9647 TIMING: 58320 CPU: 183.007, 0.00309575/step Wall: 183.007, 0.00309576/step, 0.379815 hours remaining, 234.003906 MB of memory in use. ENERGY: 58320 3978.6711 20676.7832 14879.2645 247.4488 -202641.3552 3154.1120 115.6023 0.0000 51919.4249 -107670.0484 298.3816 -159589.4733 -107306.6515 299.2064 108.0269 137.1790 768240.2211 -46.1006 -46.3587 PRESSURE: 58360 46.5921 -71.0651 -15.3482 31.5682 260.849 -151.455 16.0426 -188.337 191.378 GPRESSURE: 58360 32.2365 -185.746 4.36197 143.316 324.614 -133.311 45.8059 -203.386 219.134 PRESSAVG: 58360 -65.3208 -104.696 -85.7836 10.0166 0.525522 -106.532 -33.7697 -137.102 25.8691 GPRESSAVG: 58360 -68.919 -96.1409 -83.3194 8.75387 4.0195 -103.834 -36.1087 -142.399 26.0266 TIMING: 58360 CPU: 183.131, 0.0031134/step Wall: 183.131, 0.0031134/step, 0.381945 hours remaining, 234.003906 MB of memory in use. ENERGY: 58360 3943.2877 20661.0550 14862.2537 262.8953 -202884.1734 3322.3285 122.4131 0.0000 51953.9158 -107756.0243 298.5799 -159709.9401 -107399.4076 298.9569 166.2731 191.9950 768338.7166 -12.9754 -12.9576 PRESSURE: 58400 -240.56 43.3626 -168.36 96.3918 -99.9136 -113.979 -229.726 -195.355 221.017 GPRESSURE: 58400 -156.193 2.81164 -134.898 22.6327 -32.4408 -180.838 -158.317 -114.414 172.882 PRESSAVG: 58400 37.0346 -33.1047 -11.5291 48.2402 36.4819 27.4423 -25.119 -30.6648 35.1809 GPRESSAVG: 58400 36.0385 -46.3913 -11.6412 48.9708 38.5392 21.1821 -21.382 -22.9307 35.6117 TIMING: 58400 CPU: 183.256, 0.0031316/step Wall: 183.256, 0.0031316/step, 0.384142 hours remaining, 234.003906 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: 58400 4081.6035 20540.9945 14930.0855 251.9842 -203035.6928 3102.8339 131.0486 0.0000 52199.5357 -107797.6070 299.9914 -159997.1427 -107444.5164 299.9360 -39.8188 -5.2508 767431.9975 36.2325 36.7298 PRESSURE: 58440 -60.7368 154.959 -180.411 107.481 -35.4444 234.553 -230.257 130.7 329.674 GPRESSURE: 58440 -90.1449 57.4013 -115.479 25.0643 23.1257 165.496 -307.583 159.398 371.929 PRESSAVG: 58440 88.0903 -27.7421 -183.929 -26.3128 8.00237 23.4066 -245.13 -64.053 -6.36129 GPRESSAVG: 58440 87.7361 -16.2734 -181.007 -26.0182 9.50207 34.9087 -246.696 -74.4938 -9.00969 TIMING: 58440 CPU: 183.38, 0.00309147/step Wall: 183.38, 0.00309147/step, 0.379186 hours remaining, 234.003906 MB of memory in use. ENERGY: 58440 3979.0652 20633.2472 14975.0483 266.9847 -202971.4206 3117.9238 116.9190 0.0000 52106.4442 -107775.7883 299.4565 -159882.2325 -107418.7429 299.2157 77.8310 101.6365 768136.1441 29.9105 29.4095 PRESSURE: 58480 -229.765 107.714 103.379 17.831 140.636 10.8209 46.9414 -75.8833 88.7588 GPRESSURE: 58480 -173.108 103.871 211.415 50.6994 103.049 -12.1833 -7.0577 -46.0362 154.799 PRESSAVG: 58480 -67.3618 97.1663 -27.0223 27.5497 49.0087 100.064 -76.2023 -5.73498 69.0987 GPRESSAVG: 58480 -65.9713 99.0408 -17.8155 24.6272 43.3562 86.885 -90.9307 0.0274615 73.9903 TIMING: 58480 CPU: 183.504, 0.00310146/step Wall: 183.504, 0.00310146/step, 0.380377 hours remaining, 234.003906 MB of memory in use. ENERGY: 58480 3945.5319 20607.2937 14871.6225 257.0718 -202759.7872 2868.0853 124.1880 0.0000 52286.7064 -107799.2877 300.4924 -160085.9941 -107437.0799 300.1249 -0.1232 28.2469 768013.2941 16.9152 17.1251 PRESSURE: 58520 -90.7335 17.6484 -3.22045 -76.313 -275.634 -158.927 -15.6566 -184.092 -141.939 GPRESSURE: 58520 -118.376 15.7286 63.9346 -80.6661 -179.71 -100.087 -32.5899 -133.041 -131.676 PRESSAVG: 58520 -62.6143 14.2731 9.45404 -84.3668 25.4405 51.001 -22.8698 -11.8069 18.9212 GPRESSAVG: 58520 -64.4571 21.4464 -0.0602204 -85.6362 23.5026 48.0618 -8.30212 -4.60938 23.3145 TIMING: 58520 CPU: 183.628, 0.0031068/step Wall: 183.628, 0.0031068/step, 0.380998 hours remaining, 234.003906 MB of memory in use. ENERGY: 58520 4053.9550 20558.3434 14969.4942 248.0009 -202605.4699 2694.0672 121.0938 0.0000 52063.6724 -107896.8431 299.2106 -159960.5155 -107535.1412 299.5998 -169.4353 -143.2541 769111.7031 -6.0842 -5.8800 PRESSURE: 58560 155.492 -132.343 -138.177 -172.13 261.526 36.62 -119.69 83.9575 -178.982 GPRESSURE: 58560 235.495 -105.834 -42.1069 -145.124 249.911 115.926 -132.223 85.8904 -143.908 PRESSAVG: 58560 35.7419 67.8027 18.8321 8.25518 -134.843 13.0835 22.2348 18.0874 8.20655 GPRESSAVG: 58560 39.0051 65.7625 10.3949 2.94097 -131.217 21.6316 25.5353 0.641104 0.791118 TIMING: 58560 CPU: 183.751, 0.00307921/step Wall: 183.751, 0.00307921/step, 0.37758 hours remaining, 234.003906 MB of memory in use. ENERGY: 58560 3923.9794 20517.5313 14976.7364 261.4624 -203024.9400 3138.9437 112.5724 0.0000 52204.7429 -107888.9714 300.0214 -160093.7144 -107515.3175 299.1851 79.3457 113.8328 766621.6561 -30.2982 -30.4735 PRESSURE: 58600 395.608 -59.8025 -152.683 -87.1622 -30.1674 -171.976 -99.3036 -109.161 642.098 GPRESSURE: 58600 395.436 -175.929 -191.598 97.2953 83.7392 -162.824 -124.658 -80.6421 601.566 PRESSAVG: 58600 24.6321 -112.625 -76.2294 -155.828 -112.059 -49.6967 -36.0203 7.88978 56.5557 GPRESSAVG: 58600 23.486 -113.054 -63.1637 -147.074 -114.575 -45.2729 -44.7457 19.8751 58.8623 TIMING: 58600 CPU: 183.877, 0.0031329/step Wall: 183.877, 0.00313291/step, 0.384129 hours remaining, 234.003906 MB of memory in use. ENERGY: 58600 3891.7562 20499.2422 14962.1837 242.5169 -203116.3496 3193.2807 120.4175 0.0000 52262.3479 -107944.6046 300.3524 -160206.9525 -107578.6598 299.5055 335.8460 360.2471 766810.7202 -10.2905 -10.7422 PRESSURE: 58640 173.725 -207.127 206.831 -197.102 277.266 -126.299 280.938 -75.2282 350.954 GPRESSURE: 58640 245.076 -285.001 241.652 -189.023 294.543 -91.5191 298.92 -58.1669 353.403 PRESSAVG: 58640 8.46825 -46.6553 -33 -54.4549 -65.8468 -25.7158 30.4283 43.6706 -87.6586 GPRESSAVG: 58640 1.84274 -53.6765 -43.4792 -55.1319 -62.7008 -35.3049 30.335 48.9796 -85.1149 TIMING: 58640 CPU: 184.001, 0.00310194/step Wall: 184.001, 0.00310193/step, 0.380297 hours remaining, 234.003906 MB of memory in use. ENERGY: 58640 3999.4547 20547.1932 15004.1322 246.6373 -202979.5439 3207.0331 117.5418 0.0000 52035.9347 -107821.6168 299.0512 -159857.5516 -107462.8196 299.3713 267.3150 297.6738 766874.1579 -48.3457 -48.6577 PRESSURE: 58680 22.2946 32.1594 -124.313 70.1835 89.0142 111.218 -70.9448 118.38 -125.458 GPRESSURE: 58680 63.6084 46.0625 -202.592 122.003 156.749 136.18 -62.921 133.102 -154.973 PRESSAVG: 58680 68.5288 -53.8731 -77.6945 -31.1481 -8.05744 3.928 -7.70423 27.5535 -0.48438 GPRESSAVG: 58680 75.7113 -53.0934 -75.7613 -40.4727 -16.4423 5.91258 1.53362 24.9137 1.99994 TIMING: 58680 CPU: 184.125, 0.00309362/step Wall: 184.125, 0.00309362/step, 0.379243 hours remaining, 234.003906 MB of memory in use. ENERGY: 58680 3995.0894 20733.1129 14942.9967 246.1051 -202969.8825 3074.5215 123.3999 0.0000 52176.5407 -107678.1163 299.8593 -159854.6570 -107317.6463 300.1627 -4.7164 21.7950 766881.6762 19.9957 20.4230 PRESSURE: 58720 116.437 162.033 -101.117 146.304 -217.244 -47.3281 -54.4802 -33.1225 46.7036 GPRESSURE: 58720 202.353 99.6728 -82.764 78.7675 -219.582 29.0954 46.5354 -44.8595 63.9471 PRESSAVG: 58720 -59.2553 -52.8668 -140.96 -30.7111 -19.3816 2.84108 -91.3925 1.94377 -12.3632 GPRESSAVG: 58720 -58.0612 -54.4079 -136.735 -15.7174 -15.9501 8.58005 -98.2556 -7.41401 -15.6539 TIMING: 58720 CPU: 184.249, 0.00311652/step Wall: 184.249, 0.00311652/step, 0.382017 hours remaining, 234.003906 MB of memory in use. ENERGY: 58720 3923.1654 20725.0346 14914.0192 260.3870 -202530.1643 2808.4154 118.9647 0.0000 52148.1076 -107632.0704 299.6959 -159780.1780 -107276.0550 300.4366 -18.0344 15.5725 767640.1142 -30.3334 -29.8884 PRESSURE: 58760 -101.314 106.367 67.6733 57.4945 -9.10503 -18.513 43.2725 39.9382 388.885 GPRESSURE: 58760 -77.0773 104.243 38.0226 95.4728 68.6151 -74.341 -42.0592 61.8305 364.088 PRESSAVG: 58760 28.4404 103.843 1.94114 65.0821 -36.5392 -83.1768 9.24157 -41.9562 54.7367 GPRESSAVG: 58760 29.6914 99.3384 -3.18739 61.7194 -32.6326 -84.2719 16.4725 -28.8295 48.6637 TIMING: 58760 CPU: 184.372, 0.00307414/step Wall: 184.372, 0.00307413/step, 0.376786 hours remaining, 234.003906 MB of memory in use. ENERGY: 58760 3883.9428 20523.9405 14936.0858 269.3519 -202580.2642 2950.7393 119.4641 0.0000 52270.6125 -107626.1273 300.3999 -159896.7398 -107256.8306 299.9682 92.8220 118.5421 767312.1298 15.5460 15.2408 PRESSURE: 58800 -401.648 -8.74936 83.0097 -2.61574 71.6085 -184.634 6.06942 -88.0246 201.595 GPRESSURE: 58800 -338.436 72.6649 125.474 -103.09 113.528 -195.823 105.391 37.0027 173.895 PRESSAVG: 58800 -189.788 39.6761 100.556 13.1517 179.32 -70.9676 37.113 5.08022 66.9154 GPRESSAVG: 58800 -198.774 47.8474 103.246 8.7629 180.034 -70.602 27.4938 -3.12026 74.6418 TIMING: 58800 CPU: 184.497, 0.0031296/step Wall: 184.497, 0.0031296/step, 0.38355 hours remaining, 234.003906 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: 58800 4012.8824 20498.4639 14960.3642 248.0623 -202660.9224 2973.1005 112.3533 0.0000 52108.2693 -107747.4266 299.4669 -159855.6959 -107376.7492 299.3639 -42.8150 -17.0044 767262.0739 18.8155 18.6336 PRESSURE: 58840 -42.2682 -16.3944 199.297 2.38729 5.16292 -50.413 108.904 1.73954 -198.438 GPRESSURE: 58840 26.6981 -5.78884 171.936 -88.9445 -13.9313 -23.0627 148.899 68.3133 -185.342 PRESSAVG: 58840 -127.739 110.799 137.216 125.956 88.8268 -144.202 52.1587 -65.1607 -94.7211 GPRESSAVG: 58840 -122.958 103.919 139.251 125.365 85.4784 -149.353 52.6731 -60.2647 -94.981 TIMING: 58840 CPU: 184.622, 0.0031153/step Wall: 184.622, 0.0031153/step, 0.381763 hours remaining, 234.003906 MB of memory in use. ENERGY: 58840 3949.7103 20467.7354 15025.8923 224.6178 -202440.1798 2700.3198 110.4746 0.0000 52264.3543 -107697.0753 300.3640 -159961.4296 -107328.4453 299.3676 -78.5146 -57.5250 767218.3604 -44.5445 -44.1534 PRESSURE: 58880 -61.4271 -117.75 103.14 -137.725 136.906 -131.126 81.4192 -147.31 94.1721 GPRESSURE: 58880 14.2466 -56.0596 167.14 -85.1966 135.622 -89.6713 52.9109 -61.4453 121.994 PRESSAVG: 58880 -15.2872 19.2066 56.7584 25.8654 91.283 -5.13943 1.41273 25.4911 -10.6233 GPRESSAVG: 58880 -9.61863 32.825 51.6873 29.3448 86.6811 7.1591 11.4559 12.7852 -11.5678 TIMING: 58880 CPU: 184.746, 0.00310543/step Wall: 184.746, 0.00310543/step, 0.380518 hours remaining, 234.003906 MB of memory in use. ENERGY: 58880 3919.3218 20433.6756 14990.8038 264.1331 -202509.1224 2976.7677 110.6351 0.0000 52070.4683 -107743.3170 299.2497 -159813.7853 -107377.7017 299.0607 56.5505 90.6210 767205.9257 21.7909 21.8316 PRESSURE: 58920 43.7572 -45.4427 -222.262 -112.654 -112.289 347.418 -214.989 224.681 142.628 GPRESSURE: 58920 45.7722 -98.7516 -263.615 -156.241 -55.077 348.215 -126.228 168.303 164.086 PRESSAVG: 58920 14.9565 29.8167 62.3217 -17.6314 70.1705 115.849 55.5899 37.5374 62.9418 GPRESSAVG: 58920 10.4904 28.5755 60.3673 -30.7952 75.2174 109.544 49.5156 44.6789 61.3455 TIMING: 58920 CPU: 184.87, 0.00309077/step Wall: 184.87, 0.00309077/step, 0.378688 hours remaining, 234.003906 MB of memory in use. ENERGY: 58920 3979.7151 20306.4659 14994.8428 259.2578 -202757.6733 2979.8649 107.9792 0.0000 52369.3650 -107760.1825 300.9675 -160129.5475 -107391.3028 299.7878 24.6987 51.5937 766637.9509 49.3562 49.0177 PRESSURE: 58960 -117.855 273.984 -186.797 175.051 -226.981 117.097 -123.995 63.7546 -164.874 GPRESSURE: 58960 -137.451 172.733 -226.053 177.704 -170.143 102.601 -116.402 90.1669 -115.548 PRESSAVG: 58960 -39.0989 -33.686 -105.606 -114.777 -18.4155 131.011 -73.3457 39.747 -65.2229 GPRESSAVG: 58960 -38.5719 -36.7189 -103.623 -106.024 -20.6745 131.706 -72.9914 38.9832 -62.5299 TIMING: 58960 CPU: 184.995, 0.00313534/step Wall: 184.995, 0.00313534/step, 0.384114 hours remaining, 234.003906 MB of memory in use. ENERGY: 58960 4033.0355 20691.5228 14970.9558 241.9155 -202773.8117 2913.0891 118.6038 0.0000 52069.6323 -107735.0568 299.2449 -159804.6891 -107380.9418 299.3456 -169.9033 -141.0474 767062.9390 -40.9124 -40.5921 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES PRESSURE: 59000 219.21 41.1165 -10.1957 -16.2157 261.551 -30.7855 7.89985 19.3177 -34.0727 GPRESSURE: 59000 231.751 34.8858 -36.9456 -133.199 286.858 -1.7882 -87.6881 73.6606 1.77304 PRESSAVG: 59000 38.1118 84.7831 12.528 8.04086 108.817 45.884 60.3096 41.0594 -12.3736 GPRESSAVG: 59000 38.0268 76.768 12.2505 11.8216 113.562 34.261 60.2648 57.1455 -15.818 TIMING: 59000 CPU: 185.162, 0.00416784/step Wall: 185.162, 0.00416783/step, 0.51056 hours remaining, 234.003906 MB of memory in use. ENERGY: 59000 3916.5886 20558.8331 15002.3218 243.4502 -202997.6286 3392.7257 124.8005 0.0000 52191.0267 -107567.8820 299.9425 -159758.9087 -107203.9103 300.3923 148.8958 173.4608 766427.7161 44.8519 45.2570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59040 333.98 47.655 47.3493 48.2748 -203.017 43.6507 28.7195 111.058 -179.71 GPRESSURE: 59040 282.09 13.3877 64.2943 77.4324 -77.8917 77.8153 15.437 82.8857 -166.758 PRESSAVG: 59040 -96.7987 101.145 -106.345 69.7156 -154.288 -29.5127 -110.961 24.6853 60.9503 GPRESSAVG: 59040 -95.6631 104.718 -104.829 65.9448 -151.318 -24.0115 -107.638 12.3096 56.892 TIMING: 59040 CPU: 185.296, 0.00334759/step Wall: 185.296, 0.00334759/step, 0.410042 hours remaining, 234.003906 MB of memory in use. ENERGY: 59040 3945.2284 20685.0164 15052.7053 239.4986 -202583.0028 2796.4155 122.2512 0.0000 52182.5186 -107559.3688 299.8937 -159741.8874 -107199.8889 300.2511 -16.2491 12.4801 766279.0606 -63.3788 -63.3629 PRESSURE: 59080 -312.882 -27.0615 -53.4921 -26.9485 -388.894 -210.846 -67.7321 -146.666 -148.689 GPRESSURE: 59080 -306.252 -45.4406 -38.3489 -36.5866 -366.012 -177.27 -158.426 -106.87 -87.0653 PRESSAVG: 59080 8.79324 -106.854 10.9578 -100.916 90.8228 -32.0372 -2.74785 34.099 -78.2522 GPRESSAVG: 59080 7.17412 -101.75 15.0856 -94.027 89.4682 -27.0447 -22.4956 30.7473 -75.7833 TIMING: 59080 CPU: 185.421, 0.00312705/step Wall: 185.421, 0.00312706/step, 0.382995 hours remaining, 234.003906 MB of memory in use. ENERGY: 59080 3926.5469 20770.4417 15048.2478 237.1922 -202601.1785 2914.7221 120.0293 0.0000 52023.5151 -107560.4834 298.9799 -159583.9985 -107202.3487 300.5738 -283.4883 -253.1097 767362.7721 7.1213 6.9530 PRESSURE: 59120 -698.989 -19.1882 -194.468 -72.3487 -204.639 -162.868 -126.553 -153.593 188.49 GPRESSURE: 59120 -537.897 -11.8818 -81.0176 -40.8287 -272.177 -111.984 -150.953 -281.067 173.596 PRESSAVG: 59120 -62.4932 53.9164 -34.548 24.5055 96.001 -177.303 0.283698 -129.869 -21.289 GPRESSAVG: 59120 -61.7824 48.9964 -37.1234 16.1073 93.5038 -177.232 17.5343 -133.326 -19.1395 TIMING: 59120 CPU: 185.545, 0.0030968/step Wall: 185.545, 0.0030968/step, 0.379254 hours remaining, 234.003906 MB of memory in use. ENERGY: 59120 4056.5659 20631.1930 14930.5065 246.1806 -202382.0529 2587.7914 121.9474 0.0000 52322.9743 -107484.8938 300.7009 -159807.8681 -107127.7551 300.3845 -238.3793 -212.1591 767632.4594 4.0729 4.1940 PRESSURE: 59160 -393.907 -97.4192 -99.4756 -150.692 -133.492 149.821 38.4121 101.819 179.344 GPRESSURE: 59160 -355.602 -59.1864 -172.683 -209.15 -113.747 142.518 44.8213 89.6952 190.687 PRESSAVG: 59160 -74.3521 43.6615 -51.0705 -9.41588 113.749 -4.27138 45.8451 -29.9388 42.5593 GPRESSAVG: 59160 -70.3988 51.1341 -57.2727 3.29471 110.388 -9.36024 44.8016 -25.9925 41.5553 TIMING: 59160 CPU: 185.669, 0.00310645/step Wall: 185.669, 0.00310645/step, 0.380402 hours remaining, 234.003906 MB of memory in use. ENERGY: 59160 4056.2204 20706.0777 14952.5001 238.3311 -202291.8706 2627.6819 114.1898 0.0000 52118.8794 -107477.9902 299.5279 -159596.8696 -107112.1363 300.1147 -116.0183 -92.8870 767276.4885 27.3188 27.1816 PRESSURE: 59200 192.51 74.9259 190.371 14.5342 195.376 9.73042 243.825 23.7917 202.692 GPRESSURE: 59200 227.65 84.9148 182.289 -152.854 186.144 -45.029 142.721 -21.5014 242.343 PRESSAVG: 59200 -57.0229 -78.8885 -60.5811 -134.481 20.4422 10.502 38.0379 3.88506 17.8654 GPRESSAVG: 59200 -52.7371 -90.4599 -53.3811 -153.573 14.7202 24.1611 34.3252 2.38618 19.043 TIMING: 59200 CPU: 185.793, 0.003101/step Wall: 185.793, 0.00310101/step, 0.379701 hours remaining, 234.003906 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: 59200 4026.6029 20734.1845 14985.3059 250.2149 -202758.6302 3042.3876 108.5850 0.0000 52045.2639 -107566.0854 299.1048 -159611.3493 -107210.0440 300.5406 196.8594 218.7122 765949.5029 -6.2384 -6.3246 PRESSURE: 59240 -182.813 -117.177 -64.4675 -152.941 117.921 -110.734 -88.5376 -112.993 219.631 GPRESSURE: 59240 -35.8124 -32.7807 -17.289 -144.256 87.8289 -126.79 -208.542 -31.7348 185.806 PRESSAVG: 59240 28.9997 -43.7411 140.798 -97.7584 16.2388 33.913 148.272 41.3565 -12.4384 GPRESSAVG: 59240 19.8233 -26.2265 139.828 -83.5344 24.7389 17.5221 160.147 37.8826 -11.4276 TIMING: 59240 CPU: 185.917, 0.0030836/step Wall: 185.917, 0.00308359/step, 0.377535 hours remaining, 234.003906 MB of memory in use. ENERGY: 59240 3996.5524 20488.7089 14934.5370 238.0936 -202654.3048 2871.7989 105.4254 0.0000 52364.0414 -107655.1473 300.9369 -160019.1887 -107287.2355 300.3409 51.5797 79.2741 766268.6384 10.9334 11.0449 PRESSURE: 59280 121.254 -137.926 92.0478 -138.158 326.668 273.905 18.0586 244.498 71.9267 GPRESSURE: 59280 119.31 -164.455 94.0194 -100.783 342.687 309.679 49.9384 115.344 130.739 PRESSAVG: 59280 -75.3646 -46.4701 73.4682 -59.9671 4.91226 126.365 29.5593 103.171 26.775 GPRESSAVG: 59280 -75.8708 -74.7207 77.5583 -61.4474 4.01676 138.947 24.5535 98.3664 26.4113 TIMING: 59280 CPU: 186.04, 0.00309482/step Wall: 186.04, 0.00309481/step, 0.378874 hours remaining, 234.003906 MB of memory in use. ENERGY: 59280 4017.9708 20443.4621 14969.1679 238.4731 -202640.9181 2916.9849 109.4425 0.0000 52167.1752 -107778.2418 299.8055 -159945.4170 -107409.8828 300.3084 173.2829 197.5786 765868.5251 -14.5591 -15.1476 PRESSURE: 59320 -20.2225 82.1872 -96.7727 23.3869 20.2893 100.728 -187.624 71.4758 19.9549 GPRESSURE: 59320 -27.0298 82.5072 -101.304 -74.3493 60.6057 60.0087 -255.584 53.1346 55.3881 PRESSAVG: 59320 -14.4271 2.93899 197.795 -22.5778 -11.5057 84.8179 115.065 44.878 -6.66638 GPRESSAVG: 59320 -16.8562 17.1199 191.101 -23.7019 -3.35858 77.385 107.552 58.0881 -11.4887 TIMING: 59320 CPU: 186.164, 0.00309144/step Wall: 186.164, 0.00309144/step, 0.378427 hours remaining, 234.003906 MB of memory in use. ENERGY: 59320 3966.6039 20450.8996 14987.2752 241.8588 -202762.8610 2928.4238 114.6005 0.0000 52341.5860 -107731.6132 300.8078 -160073.1992 -107375.2062 300.0257 6.6739 29.6547 764800.0570 -10.8664 -10.5678 PRESSURE: 59360 -158.499 177.026 2.36496 79.5101 -134.873 103.293 -34.4779 111.741 159.663 GPRESSURE: 59360 -29.8216 213.485 12.6964 85.1081 -198.333 142.506 -103.556 154.649 163.896 PRESSAVG: 59360 33.7779 21.8815 -52.9698 -65.1187 -99.9861 45.777 -119.851 38.0646 34.3592 GPRESSAVG: 59360 41.6358 24.8996 -58.4287 -71.2342 -112.681 51.9649 -114.334 46.658 39.2604 TIMING: 59360 CPU: 186.288, 0.00309391/step Wall: 186.288, 0.00309391/step, 0.378694 hours remaining, 234.003906 MB of memory in use. ENERGY: 59360 3913.9886 20481.8838 15002.8228 223.9510 -202610.3820 2962.6308 116.5129 0.0000 52008.5737 -107900.0184 298.8940 -159908.5921 -107529.2830 299.2478 -44.5698 -21.4197 765601.7386 -10.6164 -10.5949 PRESSURE: 59400 88.2893 13.3554 -248.939 -76.6077 -126.372 133.243 -217.466 140.629 -293.682 GPRESSURE: 59400 142.906 -3.48197 -163.42 -94.4013 -35.8233 115.282 -81.0412 170.55 -362.486 PRESSAVG: 59400 -22.4814 130.924 -30.5532 40.0926 104.581 100.695 -32.51 117.914 -62.7568 GPRESSAVG: 59400 -28.911 126.772 -19.7665 43.6748 113.796 88.3438 -26.9028 104.242 -66.4314 TIMING: 59400 CPU: 186.412, 0.00311734/step Wall: 186.412, 0.00311734/step, 0.381528 hours remaining, 234.003906 MB of memory in use. ENERGY: 59400 4006.4921 20529.8414 15010.2794 250.4815 -202715.0979 3003.9507 119.2402 0.0000 51947.1033 -107847.7092 298.5407 -159794.8125 -107485.2280 298.9339 -110.5884 -85.1344 765790.5833 6.4475 6.1512 PRESSURE: 59440 175.373 296.132 -160.989 217.8 -205.697 115.418 -96.7473 84.7337 61.4908 GPRESSURE: 59440 224.115 300.077 -204.887 101.659 -185.943 125.781 -68.6563 40.2871 87.3014 PRESSAVG: 59440 44.2896 162.886 -99.0247 71.4587 -165.63 27.2357 -45.5857 12.6037 45.2071 GPRESSAVG: 59440 47.5891 161.216 -105.35 73.2739 -170.491 38.6192 -50.0544 10.3021 45.567 TIMING: 59440 CPU: 186.536, 0.00307935/step Wall: 186.536, 0.00307935/step, 0.376844 hours remaining, 234.003906 MB of memory in use. ENERGY: 59440 3943.0478 20494.0480 14971.3938 217.4718 -202521.8139 2705.0461 120.2453 0.0000 52177.2479 -107893.3131 299.8634 -160070.5610 -107531.9004 299.0333 10.3889 41.8245 765922.8294 -25.3776 -25.7784 PRESSURE: 59480 8.47958 -8.89085 -127.897 -100.352 -287.425 61.0575 -89.9139 27.6277 149.706 GPRESSURE: 59480 -55.7009 -32.4613 -147.5 -51.808 -161.874 -86.3122 -146.71 3.35891 164.25 PRESSAVG: 59480 0.232089 10.1127 -96.1988 -68.0659 -29.465 -11.6038 -46.6808 -41.8648 104.66 GPRESSAVG: 59480 0.220874 15.2714 -87.9496 -73.7781 -29.7036 -22.2967 -42.0304 -31.7985 104.68 TIMING: 59480 CPU: 186.66, 0.00309958/step Wall: 186.66, 0.00309958/step, 0.379285 hours remaining, 234.003906 MB of memory in use. ENERGY: 59480 3975.2296 20453.3977 14964.3713 253.9691 -202978.2809 3069.6495 131.2031 0.0000 52313.0829 -107817.3777 300.6440 -160130.4606 -107447.4938 298.7565 -43.0797 -17.7750 766218.5628 25.1423 25.0658 PRESSURE: 59520 -199.862 56.1153 77.7752 -4.79286 39.9299 -4.93493 100.47 6.98946 -312.885 GPRESSURE: 59520 -72.4952 31.4187 -9.08478 58.5083 -107.006 22.271 25.424 -37.4279 -229.858 PRESSAVG: 59520 -41.1977 -97.7787 39.4513 -178.172 -4.83049 -113.421 70.4358 -130.702 -68.0605 GPRESSAVG: 59520 -37.196 -100.553 26.2492 -177.378 -11.1662 -98.3293 68.1672 -134.837 -65.4374 TIMING: 59520 CPU: 186.784, 0.00310792/step Wall: 186.784, 0.00310792/step, 0.380271 hours remaining, 234.003906 MB of memory in use. ENERGY: 59520 3933.9930 20587.9838 14931.4431 238.7793 -202730.1115 2763.2754 119.8375 0.0000 52373.0031 -107781.7963 300.9884 -160154.7994 -107418.3488 300.1502 -157.6058 -136.4531 767096.0602 -38.0296 -37.9332 PRESSURE: 59560 189.082 -135.334 -72.0492 -186.372 -553.588 -73.4086 -75.3291 -20.0378 124.986 GPRESSURE: 59560 151.015 -150.354 -37.2215 -156.745 -426.914 -93.94 154.801 34.4728 106.067 PRESSAVG: 59560 17.9447 -1.20163 -25.7236 -57.4548 -97.9963 -122.817 -15.4442 -90.0268 40.8603 GPRESSAVG: 59560 11.471 -6.13283 -11.6029 -48.6772 -89.9669 -136.928 -18.0046 -86.5172 38.5137 TIMING: 59560 CPU: 186.908, 0.00309469/step Wall: 186.908, 0.00309469/step, 0.378618 hours remaining, 234.003906 MB of memory in use. ENERGY: 59560 3988.4725 20440.6843 15010.1146 233.1481 -202722.5210 2796.3175 110.6511 0.0000 52200.8258 -107942.3072 299.9989 -160143.1330 -107571.2732 299.6954 -79.8403 -56.6105 766946.9555 -13.0638 -13.3274 PRESSURE: 59600 -100.968 -128.278 132.918 -147.925 -87.7407 -16.6803 115.046 47.0243 199.324 GPRESSURE: 59600 -46.6639 16.2446 198.231 -263.394 -162.336 38.963 -68.7759 73.4433 302.676 PRESSAVG: 59600 121.28 -8.45907 58.9749 -47.2216 27.4653 -1.32232 40.6103 62.8805 46.1398 GPRESSAVG: 59600 119.371 1.02895 49.387 -61.0094 24.8254 7.9084 38.6429 51.6132 49.7676 TIMING: 59600 CPU: 187.031, 0.00307139/step Wall: 187.031, 0.00307139/step, 0.375733 hours remaining, 234.003906 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: 59600 4033.8266 20506.2645 15041.0582 273.6465 -203069.5939 3043.2335 115.1842 0.0000 52130.6260 -107925.7544 299.5954 -160056.3804 -107559.2649 299.6373 3.5385 31.2253 766046.6855 64.9616 64.6546 PRESSURE: 59640 85.521 -75.8648 -96.7387 -39.1318 63.0588 -58.899 -72.7932 -26.5644 -235.722 GPRESSURE: 59640 44.9462 -68.2395 -134.809 67.617 137.83 -123.215 -54.2294 -61.1248 -191.348 PRESSAVG: 59640 118.372 -9.14225 -43.0461 0.951621 -58.8862 39.7293 -53.1937 75.7702 -10.8775 GPRESSAVG: 59640 114.477 -20.3263 -35.3765 10.7727 -54.4603 31.4225 -53.0024 76.5982 -12.0705 TIMING: 59640 CPU: 187.154, 0.00308227/step Wall: 187.154, 0.00308227/step, 0.37703 hours remaining, 234.003906 MB of memory in use. ENERGY: 59640 3981.2133 20543.3253 14997.8860 250.6803 -203004.5009 2983.9188 112.8023 0.0000 52227.1418 -107907.5331 300.1501 -160134.6749 -107538.0483 298.9991 -29.0475 -2.8573 764740.5015 16.2029 15.9821 PRESSURE: 59680 -391.554 -68.6037 72.582 18.9589 -266.256 85.2579 100.771 34.3924 -151.996 GPRESSURE: 59680 -299.067 -181.007 161.138 63.9381 -234.169 176.417 14.0995 37.8124 -206.062 PRESSAVG: 59680 114.877 -47.4511 -67.3324 19.8305 -41.344 -64.9813 -33.175 -59.4151 -24.842 GPRESSAVG: 59680 120.474 -44.2114 -60.871 14.6914 -43.0204 -70.3011 -31.642 -46.2866 -28.9587 TIMING: 59680 CPU: 187.279, 0.00311928/step Wall: 187.279, 0.00311928/step, 0.381523 hours remaining, 234.003906 MB of memory in use. ENERGY: 59680 4082.0977 20547.4488 15018.4242 236.3223 -202299.6324 2507.0180 119.9453 0.0000 51914.5151 -107873.8609 298.3534 -159788.3760 -107510.6063 299.6299 -269.9357 -246.4326 765875.9773 16.2302 16.1649 PRESSURE: 59720 -160.486 -120.483 -294.625 -96.4703 -514.324 172.544 -254.253 25.8981 -117.399 GPRESSURE: 59720 -238.072 -44.4613 -268.176 -41.8947 -357.745 156.873 -166.678 54.094 -111.196 PRESSAVG: 59720 -106.785 -95.301 3.43023 -39.0747 52.7674 44.7335 40.2403 -62.6227 -10.5012 GPRESSAVG: 59720 -103.947 -88.3418 -6.29053 -31.9551 49.1304 59.1496 41.0497 -62.9488 -10.9851 TIMING: 59720 CPU: 187.402, 0.00308983/step Wall: 187.402, 0.00308984/step, 0.377887 hours remaining, 234.003906 MB of memory in use. ENERGY: 59720 3981.4082 20665.9058 15035.0130 261.4771 -202835.7632 2805.0989 123.8762 0.0000 52043.5185 -107919.4654 299.0948 -159962.9839 -107559.9757 299.6034 -264.0697 -235.6711 765347.2042 -21.5062 -21.9340 PRESSURE: 59760 -139.433 -69.3667 -121.707 -47.3933 148.935 -218.761 -93.2829 -398.513 -486.241 GPRESSURE: 59760 -121.385 44.0283 -5.53409 -171.381 214.782 -236.253 -173.945 -280.834 -494.337 PRESSAVG: 59760 -37.6821 18.5858 -48.0466 39.3516 -51.5685 52.9256 -9.60047 -119.85 34.4349 GPRESSAVG: 59760 -37.869 16.2175 -42.5556 32.7784 -45.8074 51.8744 -18.0849 -127.997 29.8126 TIMING: 59760 CPU: 187.526, 0.00308619/step Wall: 187.526, 0.00308619/step, 0.377407 hours remaining, 234.003906 MB of memory in use. ENERGY: 59760 3995.3668 20491.7904 14956.4475 274.0574 -202311.7401 2582.8459 118.8942 0.0000 52026.6050 -107865.7330 298.9976 -159892.3380 -107510.7941 299.8325 -158.9130 -133.6469 766207.2162 -18.2719 -17.9546 PRESSURE: 59800 -216.486 -104.079 -244.249 -146.168 47.2906 -19.726 -191.605 -223.017 198.047 GPRESSURE: 59800 -121.873 -40.3368 -289.743 -53.0863 -0.497281 13.7486 -194.809 -248.641 232.542 PRESSAVG: 59800 -20.3289 -39.8855 -45.942 -46.8888 11.9996 64.8802 -2.1806 -134.112 1.68702 GPRESSAVG: 59800 -21.0627 -41.9032 -47.174 -54.5558 4.71609 56.96 -0.490059 -131.818 9.88263 TIMING: 59800 CPU: 187.65, 0.00310655/step Wall: 187.65, 0.00310656/step, 0.379863 hours remaining, 234.003906 MB of memory in use. ENERGY: 59800 4092.9912 20486.9368 14977.4709 241.9761 -202854.8794 3038.4380 129.3560 0.0000 52027.3186 -107860.3917 299.0017 -159887.7103 -107500.9443 299.3695 9.6172 36.7241 765294.7986 -2.2141 -2.1547 PRESSURE: 59840 -109.505 288.551 -10.2091 253.106 -300.052 -0.0357091 29.0098 -83.2196 -137.756 GPRESSURE: 59840 -94.1249 214.007 -52.8846 180.484 -218.092 80.8262 145.414 -45.4513 -145.293 PRESSAVG: 59840 37.1103 126.214 -114.875 84.7774 19.8992 158.236 -67.9896 1.80069 72.0961 GPRESSAVG: 59840 33.7724 120.158 -112.259 94.0413 25.0934 166.6 -60.7764 -0.955005 71.727 TIMING: 59840 CPU: 187.773, 0.00308566/step Wall: 187.773, 0.00308566/step, 0.377273 hours remaining, 234.003906 MB of memory in use. ENERGY: 59840 4025.2508 20585.1492 14953.4024 261.9301 -202706.6701 2721.1791 123.2360 0.0000 52105.6227 -107930.8997 299.4517 -160036.5224 -107559.1116 299.9256 -182.4377 -152.5035 764342.8695 43.0352 43.5309 PRESSURE: 59880 64.642 -64.4453 104.123 -125.237 227.751 -16.3893 111.714 72.8262 9.93462 GPRESSURE: 59880 50.7351 42.9065 117.99 -101.016 180.834 -64.207 123.368 81.0487 149.5 PRESSAVG: 59880 -4.93525 27.3973 22.2935 -19.9793 -129.903 -68.3674 43.7971 -53.6026 47.0507 GPRESSAVG: 59880 -4.89488 33.8654 26.0427 -19.2596 -126.68 -72.7473 35.9111 -59.3745 42.617 TIMING: 59880 CPU: 187.897, 0.00308465/step Wall: 187.897, 0.00308465/step, 0.377116 hours remaining, 234.003906 MB of memory in use. ENERGY: 59880 4050.6126 20556.3171 14874.0074 245.2917 -202649.4691 2778.7765 122.3133 0.0000 51969.8413 -108052.3093 298.6714 -160022.1506 -107682.8728 299.5764 100.7758 127.0229 764819.6191 -29.2625 -29.6525 PRESSURE: 59920 -284.69 383.759 -104.367 330.786 -166.384 -112.316 -89.5822 45.533 2.99231 GPRESSURE: 59920 -207.177 352.215 -112.285 201.553 -82.5608 -104.249 -29.3461 -48.9638 -77.9835 PRESSAVG: 59920 -43.0615 43.4002 59.2698 -15.7643 38.3984 -84.9248 69.9909 50.5289 10.7343 GPRESSAVG: 59920 -40.4695 46.5088 50.503 -18.6485 31.506 -78.1642 75.7599 58.1641 16.0689 TIMING: 59920 CPU: 188.021, 0.00310548/step Wall: 188.021, 0.00310548/step, 0.379628 hours remaining, 234.003906 MB of memory in use. ENERGY: 59920 4038.2123 20657.9128 14976.3061 249.5774 -202845.5594 2656.4027 119.8045 0.0000 52156.9511 -107990.3925 299.7467 -160147.3436 -107623.3324 299.6520 -149.3606 -122.5737 765410.4857 2.0238 2.3685 PRESSURE: 59960 -305.073 -135.57 175.826 -156.987 -103.359 -169.542 162.817 -126.777 -32.9997 GPRESSURE: 59960 -271.519 -135.891 290.945 -37.7408 -112.365 -112.151 29.687 -90.3459 17.0935 PRESSAVG: 59960 -53.1285 60.1995 81.4083 25.8024 -128.939 -171.898 85.9083 -45.1894 -9.96713 GPRESSAVG: 59960 -53.5954 58.4098 88.2226 24.1027 -123.128 -175.419 79.4605 -42.0372 -17.6671 TIMING: 59960 CPU: 188.144, 0.00308635/step Wall: 188.144, 0.00308635/step, 0.377255 hours remaining, 234.003906 MB of memory in use. ENERGY: 59960 3981.3444 20582.5327 14939.5466 255.4283 -202789.2545 2954.1086 130.7932 0.0000 51961.9139 -107983.5867 298.6258 -159945.5007 -107616.8093 299.2086 -147.1439 -122.2635 765477.7319 -64.0116 -64.7967 WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES PRESSURE: 60000 -393.713 94.7418 -319.235 119.238 7.3356 288.246 -325.397 241.591 -204.12 GPRESSURE: 60000 -290.8 40.011 -362.886 282.372 -55.222 339.776 -240.744 127.725 -180.04 PRESSAVG: 60000 64.3247 21.0555 0.537827 16.6094 16.9581 -4.11385 -15.5254 -20.6386 -8.10286 GPRESSAVG: 60000 57.4112 11.0077 -12.7824 38.9554 20.0428 0.310585 3.90974 -30.3258 -4.31164 TIMING: 60000 CPU: 188.306, 0.00403865/step Wall: 188.306, 0.00403865/step, 0.493612 hours remaining, 234.003906 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: 60000 3996.4358 20429.1363 14985.7994 251.6183 -203075.7852 3068.9213 129.3958 0.0000 52185.9794 -108028.4988 299.9135 -160214.4782 -107655.8940 299.3603 -196.8324 -175.3539 764549.0328 24.3933 24.3808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 PRESSURE: 60040 36.256 -31.7796 270.317 12.5139 -326.909 120.222 261.479 68.6419 -212.757 GPRESSURE: 60040 25.9385 -12.8553 308.265 -104.317 -240.05 73.5933 222.413 35.876 -199.58 PRESSAVG: 60040 -11.6597 157.82 -4.78257 201.353 -25.1727 25.2829 -11.8149 -20.6882 44.6264 GPRESSAVG: 60040 -9.3991 165.421 0.575847 182.493 -30.2325 19.9345 -21.375 -17.9498 46.2982 TIMING: 60040 CPU: 188.433, 0.00317564/step Wall: 188.433, 0.00317564/step, 0.388099 hours remaining, 234.003906 MB of memory in use. ENERGY: 60040 4101.9167 20648.5478 14973.5999 228.9176 -202960.3073 2745.8801 114.5007 0.0000 52243.4390 -107903.5055 300.2438 -160146.9445 -107546.2658 299.6496 -167.8036 -137.8972 765135.2912 2.5980 2.2222 PRESSURE: 60080 -29.4992 -106.621 -278.837 -84.249 -490.388 5.75462 -232.363 -73.9931 -216.387 GPRESSURE: 60080 29.6835 -100.107 -386.072 -26.173 -404.009 -6.39396 -155.994 -2.58669 -269.447 PRESSAVG: 60080 118.942 -5.0631 -91.2828 23.3976 85.2158 6.58221 -79.6485 -67.2677 -27.5414 GPRESSAVG: 60080 116.611 -6.4088 -92.9863 26.5616 84.6886 8.22721 -81.1557 -62.302 -23.4944 TIMING: 60080 CPU: 188.558, 0.00311385/step Wall: 188.558, 0.00311385/step, 0.380513 hours remaining, 234.003906 MB of memory in use. ENERGY: 60080 4107.3393 20451.4410 14990.3298 260.2562 -202995.4470 3019.4587 105.7658 0.0000 52049.3995 -108011.4566 299.1286 -160060.8562 -107648.2773 300.0089 -245.4250 -214.5907 765175.9395 58.8720 59.2683 PRESSURE: 60120 -76.869 -79.4609 105.216 -45.7175 145.955 185.29 162.191 93.948 -433.145 GPRESSURE: 60120 -60.405 -71.3591 167.268 -147.755 156.226 157.868 50.4592 -56.7231 -386.478 PRESSAVG: 60120 62.5939 25.4172 -67.2079 59.0702 -122.925 143.196 -14.6261 54.0284 9.31507 GPRESSAVG: 60120 68.8187 26.3702 -64.4758 53.6288 -120.656 140.633 -12.3392 56.2773 -0.60827 TIMING: 60120 CPU: 188.682, 0.0031228/step Wall: 188.682, 0.0031228/step, 0.381571 hours remaining, 234.003906 MB of memory in use. ENERGY: 60120 4035.3281 20619.8903 14993.8401 266.5599 -202844.8409 2833.6554 110.7083 0.0000 52093.8517 -107891.0071 299.3841 -159984.8588 -107532.4549 299.5378 -121.3531 -96.8859 766086.3626 -17.0054 -17.4818 PRESSURE: 60160 54.2933 104.494 -121.034 96.0579 275.953 200.922 -42.2052 112.901 202.292 GPRESSURE: 60160 97.2725 70.6332 -158.41 102.628 318.407 102.5 -37.9688 84.3928 199.397 PRESSAVG: 60160 15.7458 -31.7916 -54.2811 -17.0826 37.2992 90.5982 14.858 4.73814 -14.7096 GPRESSAVG: 60160 14.0221 -33.1695 -59.4463 -16.8643 35.2926 93.8929 14.6324 -1.96217 -10.6673 TIMING: 60160 CPU: 188.805, 0.00307184/step Wall: 188.805, 0.00307185/step, 0.375311 hours remaining, 234.003906 MB of memory in use. ENERGY: 60160 3992.3324 20586.9998 14919.5300 239.1638 -203205.8481 3298.3537 115.2466 0.0000 52198.5099 -107855.7119 299.9856 -160054.2218 -107494.6715 299.4730 177.5129 205.0257 764983.8197 12.7784 12.8824 PRESSURE: 60200 -282.612 117.211 -114.763 73.5175 162.957 -42.0935 -16.6346 -106.716 -193.094 GPRESSURE: 60200 -251.112 126.857 31.4822 134.631 176.736 -89.3257 -33.9262 6.92979 -154.159 PRESSAVG: 60200 -85.0697 5.68333 11.5171 -34.5602 192.095 59.6606 102.502 -24.4178 11.3959 GPRESSAVG: 60200 -78.6767 11.0614 26.0909 -25.2235 187.68 62.5111 97.6605 -16.6226 8.3019 TIMING: 60200 CPU: 188.929, 0.00309357/step Wall: 188.929, 0.00309357/step, 0.377932 hours remaining, 234.003906 MB of memory in use. ENERGY: 60200 4003.4852 20503.5301 14997.0760 264.4951 -202710.8357 2768.7395 117.9584 0.0000 52157.5429 -107898.0085 299.7501 -160055.5514 -107538.2857 300.1223 -104.2497 -76.1781 766516.8265 39.4736 39.1016 PRESSURE: 60240 -107.608 129.784 -8.29967 119.899 6.26663 89.7101 25.8586 43.3707 150.229 GPRESSURE: 60240 -104.774 123.631 -89.2539 -25.9381 67.372 68.5076 53.8327 0.899519 164.136 PRESSAVG: 60240 -7.96088 62.4927 8.7411 40.5112 4.93972 53.68 61.6687 -9.02678 -61.0628 GPRESSAVG: 60240 -14.1482 55.2244 3.25946 24.5462 4.25199 45.7778 59.0591 -15.5632 -55.4204 TIMING: 60240 CPU: 189.053, 0.00310196/step Wall: 189.053, 0.00310196/step, 0.378922 hours remaining, 234.003906 MB of memory in use. ENERGY: 60240 4025.7882 20536.0062 15010.0695 249.0863 -203034.1005 3013.1059 119.8220 0.0000 52176.2866 -107903.9356 299.8578 -160080.2222 -107539.0932 299.9490 16.2958 42.2446 765544.1830 -21.3613 -21.7722 PRESSURE: 60280 -77.8138 166.505 -110.68 153.471 206.916 143.904 -97.0464 213.708 15.5245 GPRESSURE: 60280 -110.56 180.604 -84.1476 102.813 296.011 114.97 -130.016 144.124 30.0059 PRESSAVG: 60280 -42.7709 5.21174 -10.476 -8.1321 106.712 -22.4094 28.1218 -0.48857 26.3888 GPRESSAVG: 60280 -37.8783 11.7929 -15.2515 -1.83597 107.687 -23.2665 26.1865 5.1922 22.2266 TIMING: 60280 CPU: 189.177, 0.00309478/step Wall: 189.177, 0.00309478/step, 0.37801 hours remaining, 234.003906 MB of memory in use. ENERGY: 60280 4048.9047 20560.2418 14970.2491 245.3256 -203402.0572 3275.6571 129.7467 0.0000 52441.4239 -107730.5082 301.3816 -160171.9321 -107368.9176 300.5586 48.2090 71.8190 765650.4436 30.1098 30.6784 LDB: ============= START OF LOAD BALANCING ============== 202.373 LDB: ============== END OF LOAD BALANCING =============== 202.373 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 202.374 PRESSURE: 60320 -5.90135 101.053 -226.384 101.89 -89.6544 -161.576 -297.302 -11.19 535.57 GPRESSURE: 60320 82.8498 84.0107 -143.565 127.689 -33.8148 -7.41284 -182.483 -14.3832 464.021 PRESSAVG: 60320 21.1208 10.289 -23.3082 4.00244 14.114 -57.2016 -53.7999 51.431 29.8823 GPRESSAVG: 60320 16.5987 12.5678 -29.453 6.53492 20.4948 -48.2947 -47.2999 45.4275 28.3542 TIMING: 60320 CPU: 189.303, 0.00315982/step Wall: 189.303, 0.00315982/step, 0.385919 hours remaining, 233.503906 MB of memory in use. ENERGY: 60320 4062.3565 20596.3003 14941.5121 262.8389 -202859.6149 2903.1469 123.1027 0.0000 52341.4401 -107628.9174 300.8070 -159970.3574 -107274.5042 300.1977 146.6713 171.0187 766414.0796 21.7057 21.8159 PRESSURE: 60360 -256.252 -184.235 114.515 -185.428 -351.777 -116.383 31.3496 62.0608 -224.267 GPRESSURE: 60360 -241.68 -129.027 135.559 -152.411 -282.522 -83.2726 29.7651 67.3456 -226.383 PRESSAVG: 60360 0.549912 -54.3113 39.6246 -55.3432 47.9573 -97.8518 -40.1583 76.6361 -25.0857 GPRESSAVG: 60360 7.41077 -50.212 44.7477 -49.589 44.9131 -107.205 -48.2409 83.5117 -29.5711 TIMING: 60360 CPU: 189.428, 0.00311001/step Wall: 189.428, 0.00311002/step, 0.379802 hours remaining, 233.503906 MB of memory in use. ENERGY: 60360 3967.6651 20718.7403 14977.5879 265.4707 -202892.2271 2933.1767 120.4582 0.0000 52395.0179 -107514.1103 301.1149 -159909.1282 -107152.3910 300.9656 -277.4320 -250.1952 766291.0442 7.8072 7.5842 LDB: ============= START OF LOAD BALANCING ============== 202.685 LDB: Largest compute 6987 load 0.029739 is 15.3% of average load 0.194775 LDB: Average compute 0.004400 is 2.3% of average load 0.194775 LDB: TIME 202.688 LOAD: AVG 0.194775 MAX 0.212638 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.504 MB LDB: TIME 202.689 LOAD: AVG 0.194775 MAX 0.212638 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.504 MB LDB: TIME 202.689 LOAD: AVG 0.194775 MAX 0.212638 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.504 MB LDB: ============== END OF LOAD BALANCING =============== 202.691 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 202.695 PRESSURE: 60400 -324.231 -14.2821 -4.25082 -43.8776 -108.37 -0.830801 -28.4507 177.363 -416.752 GPRESSURE: 60400 -282.329 -120.596 -19.3426 -4.84829 -91.9572 -19.0759 49.6505 66.3939 -376.931 PRESSAVG: 60400 -65.8625 19.1572 42.7952 4.4116 -0.810644 -189.823 -4.69101 -16.2772 -4.55224 GPRESSAVG: 60400 -75.0185 6.49621 47.8551 -0.137852 -5.05294 -186.37 -4.60073 -25.2323 8.32711 TIMING: 60400 CPU: 189.562, 0.00336612/step Wall: 189.562, 0.00336612/step, 0.411041 hours remaining, 235.613281 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: 60400 3979.6521 20558.1000 15079.5883 239.3937 -202720.6839 2691.0881 116.1927 0.0000 52510.6378 -107546.0312 301.7794 -160056.6690 -107172.2487 301.2032 -283.1177 -250.4056 766265.7822 -23.7418 -23.9148 PRESSURE: 60440 -92.809 23.0442 234.444 10.651 -4.93814 -395.902 218.585 -269.445 163.982 GPRESSURE: 60440 -53.7681 -24.6896 158.892 -47.2208 13.4908 -393.755 135.237 -170.314 169.499 PRESSAVG: 60440 -33.9073 -61.9479 72.3708 -84.1501 -17.217 -204.281 47.0141 -44.202 -9.02778 GPRESSAVG: 60440 -28.1828 -63.3016 65.9249 -85.6243 -13.466 -208.396 41.4046 -30.0067 -18.1784 TIMING: 60440 CPU: 189.687, 0.00310469/step Wall: 189.687, 0.00310469/step, 0.379082 hours remaining, 235.625000 MB of memory in use. ENERGY: 60440 4016.2461 20765.8041 15069.2102 272.7292 -203095.5351 3046.3204 109.0063 0.0000 52271.8378 -107544.3811 300.4070 -159816.2189 -107184.7990 300.3093 22.0782 43.0739 765629.8783 -20.0507 -19.9424 PRESSURE: 60480 -288.129 91.6257 142.478 133.146 -218.572 -201.599 106.319 -205.468 81.4416 GPRESSURE: 60480 -256.141 127.214 155.786 137.681 -197.598 -81.1248 207.148 -166.697 112.598 PRESSAVG: 60480 75.4284 -47.2157 83.85 -32.3591 91.2698 -75.6816 65.3313 -4.52842 69.8047 GPRESSAVG: 60480 74.6067 -40.5839 87.9807 -21.8534 86.1026 -80.4116 78.3561 -11.8281 75.3015 TIMING: 60480 CPU: 189.81, 0.00308098/step Wall: 189.81, 0.00308098/step, 0.376153 hours remaining, 235.625000 MB of memory in use. ENERGY: 60480 4020.8975 20822.5178 15071.1420 278.3363 -202774.1704 2862.8581 118.5228 0.0000 52089.1980 -107510.6980 299.3573 -159599.8959 -107143.4868 300.8834 -141.7531 -113.7139 766443.2354 78.8343 78.6702 PRESSURE: 60520 -193.609 -134.91 -105.29 -64.0314 111.413 -58.5387 -136.409 -116.952 253.198 GPRESSURE: 60520 -92.6868 -168.275 -131.424 -22.4275 99.344 -184.131 -94.2944 -179.373 214.862 PRESSAVG: 60520 -89.0195 -59.6161 5.32414 -2.91714 -61.1704 -105.306 -37.397 -155.543 60.7674 GPRESSAVG: 60520 -92.6506 -55.9689 -0.387508 -3.88761 -55.3813 -99.3392 -34.4343 -150.683 57.7873 TIMING: 60520 CPU: 189.933, 0.00307496/step Wall: 189.933, 0.00307496/step, 0.375385 hours remaining, 235.625000 MB of memory in use. ENERGY: 60520 3985.2043 20682.4153 15004.0858 264.7730 -202656.2706 2731.5066 116.8930 0.0000 52325.0997 -107546.2929 300.7131 -159871.3926 -107188.3902 300.6452 57.0004 73.8398 766728.2107 -29.8075 -30.0815 PRESSURE: 60560 -360.328 -274.933 16.2753 -243.753 -123.557 -12.3859 32.8932 -120.997 332.416 GPRESSURE: 60560 -301.319 -222.966 -36.8801 -67.7426 -43.5597 37.1286 37.6763 -77.0745 279.009 PRESSAVG: 60560 -47.08 -18.1307 89.5538 40.3596 90.6951 -74.213 84.7756 -153.875 1.40128 GPRESSAVG: 60560 -51.6674 -19.9517 87.5814 41.6605 91.5774 -72.9489 76.3038 -155.165 4.55215 TIMING: 60560 CPU: 190.056, 0.00307481/step Wall: 190.056, 0.00307481/step, 0.375332 hours remaining, 235.625000 MB of memory in use. ENERGY: 60560 3974.1838 20619.4567 14973.6434 252.0183 -202827.9196 3110.1324 113.0609 0.0000 52249.2377 -107536.1864 300.2771 -159785.4241 -107169.5986 300.5040 -50.4893 -21.9565 766783.7552 15.0054 14.8207 PRESSURE: 60600 -160.411 7.51375 -97.7136 2.86454 -42.5429 -53.0015 -25.4819 -179.31 -520.051 GPRESSURE: 60600 -116.502 -52.122 -75.5027 -33.6364 -74.6254 -111.708 9.4057 -187.244 -459.136 PRESSAVG: 60600 -121.931 31.6746 -77.1976 45.6505 107.938 79.8278 -33.5376 -47.4751 -32.7152 GPRESSAVG: 60600 -115.554 28.1849 -76.1786 32.6321 100.911 85.0102 -12.8233 -54.3921 -32.1033 TIMING: 60600 CPU: 190.179, 0.00306991/step Wall: 190.179, 0.00306991/step, 0.3747 hours remaining, 235.625000 MB of memory in use. ENERGY: 60600 4036.0071 20491.4498 15006.8037 263.7734 -202646.2343 2770.3158 116.3554 0.0000 52389.5778 -107571.9512 301.0836 -159961.5290 -107208.7603 301.0775 -241.0017 -216.7545 767588.7059 -15.5694 -15.5821 PRESSURE: 60640 -273.164 -96.2096 -90.2917 -145.897 203.628 51.3898 -23.6049 60.6259 -54.9196 GPRESSURE: 60640 -273.945 -14.7639 -83.182 -79.3533 214.451 218.192 -55.9836 11.9803 7.74977 PRESSAVG: 60640 -83.3051 -151.957 -29.4204 -188.647 90.7904 5.20048 55.2794 -77.4897 31.3907 GPRESSAVG: 60640 -87.0447 -141.961 -17.3632 -186.129 98.9811 -3.96306 29.2327 -67.3002 26.5405 TIMING: 60640 CPU: 190.301, 0.00307207/step Wall: 190.301, 0.00307206/step, 0.374928 hours remaining, 235.625000 MB of memory in use. ENERGY: 60640 3999.8729 20669.2996 15085.4654 254.2975 -202925.1774 3085.1197 121.7185 0.0000 52124.2670 -107585.1369 299.5589 -159709.4038 -107224.2302 300.2461 -41.4853 -17.2481 766658.7158 12.9587 12.8257 PRESSURE: 60680 318.429 85.4316 171.133 75.4531 -15.0656 -177.398 206.621 21.0152 -282.506 GPRESSURE: 60680 267.773 -25.4672 181.452 167.618 46.7759 -133.887 60.3402 -53.6809 -220.99 PRESSAVG: 60680 -132.902 -41.2642 -12.9706 -71.5326 112.264 -82.6778 35.0104 35.6526 31.4752 GPRESSAVG: 60680 -135.887 -49.2076 -20.0111 -68.5886 113.509 -71.253 48.9226 22.427 34.1798 TIMING: 60680 CPU: 190.425, 0.00309854/step Wall: 190.425, 0.00309854/step, 0.378125 hours remaining, 235.625000 MB of memory in use. ENERGY: 60680 3962.1575 20663.4946 14997.6437 246.5643 -202656.1713 2883.1278 130.2318 0.0000 52094.5765 -107678.3751 299.3882 -159772.9516 -107316.2518 300.0810 6.9525 31.1863 767172.0614 3.6125 3.9340 PRESSURE: 60720 333.888 -111.819 4.07729 -121.002 -92.1091 -72.2341 -12.2202 134.785 125.947 GPRESSURE: 60720 357.334 55.6922 -86.8582 -148.844 -2.6829 -23.6919 2.08341 136.935 97.9446 PRESSAVG: 60720 3.15874 -11.7569 4.68411 -12.6512 -47.9567 -171.171 13.4248 40.6556 -30.0623 GPRESSAVG: 60720 10.7717 -13.1631 11.3663 -10.5407 -54.3984 -187.421 10.9036 51.5057 -32.155 TIMING: 60720 CPU: 190.549, 0.00309447/step Wall: 190.549, 0.00309447/step, 0.377594 hours remaining, 235.625000 MB of memory in use. ENERGY: 60720 3950.9095 20614.7820 15003.1195 244.3345 -203110.6016 3071.7205 118.3986 0.0000 52341.6373 -107765.6997 300.8081 -160107.3370 -107399.7866 300.2290 122.5752 150.8652 765889.1316 -24.9534 -25.2606 PRESSURE: 60760 -46.4751 267.872 98.8145 239.587 -53.5317 -299.959 87.7059 -240.695 247.234 GPRESSURE: 60760 -18.8815 165.878 85.3899 281.341 -108.264 -370.808 134.403 -223.304 362.57 PRESSAVG: 60760 -124.307 21.8869 41.2152 -4.21929 5.84016 -143.288 21.5716 -5.15864 22.0709 GPRESSAVG: 60760 -127.321 13.6474 34.1698 4.78962 7.45205 -143.209 23.8575 -9.92555 24.0298 TIMING: 60760 CPU: 190.673, 0.00309642/step Wall: 190.673, 0.00309642/step, 0.377797 hours remaining, 235.625000 MB of memory in use. ENERGY: 60760 4039.9130 20541.0671 15002.4320 240.2692 -202894.3268 3002.2098 115.3262 0.0000 52169.8098 -107783.2997 299.8206 -159953.1095 -107419.3930 300.2137 49.0758 78.4746 766479.2704 -32.1320 -31.9465 PRESSURE: 60800 -248.782 40.1867 25.229 14.9352 -317.522 103.848 8.92365 52.1331 -361.052 GPRESSURE: 60800 -329.09 161.034 83.4752 6.48045 -240.961 184.477 -30.48 -146.734 -302.235 PRESSAVG: 60800 -1.0922 80.7756 51.063 59.9314 10.4873 52.4493 35.338 55.1245 12.6765 GPRESSAVG: 60800 -1.079 96.0784 49.1938 48.9345 15.0215 58.7046 38.7299 51.1033 6.86119 TIMING: 60800 CPU: 190.797, 0.00308897/step Wall: 190.797, 0.00308897/step, 0.376854 hours remaining, 235.625000 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: 60800 4018.3235 20693.3571 14999.8457 235.3991 -202610.7728 2647.3378 118.2231 0.0000 52128.0958 -107770.1906 299.5809 -159898.2864 -107408.2335 298.9862 -309.1186 -290.7623 767874.2788 7.3572 6.9346 PRESSURE: 60840 -315.54 -61.6633 -111.809 -111.118 -91.4758 -217.381 -85.2632 -270.692 -152.452 GPRESSURE: 60840 -209.886 -64.8127 -134.815 -184.102 -63.5122 -310.502 27.7675 -313.116 -212.684 PRESSAVG: 60840 -93.62 164.477 -22.3508 120.412 58.6694 3.31541 -12.4292 -54.1094 37.64 GPRESSAVG: 60840 -92.0025 157.288 -24.3749 124.481 48.3774 2.62493 -11.0141 -52.0217 48.3326 TIMING: 60840 CPU: 190.92, 0.00309183/step Wall: 190.92, 0.00309183/step, 0.377169 hours remaining, 235.625000 MB of memory in use. ENERGY: 60840 3883.4863 20718.2226 15038.1671 257.6778 -202762.1496 2883.0936 109.3929 0.0000 51904.4687 -107967.6405 298.2957 -159872.1092 -107600.1873 299.1584 -186.4893 -162.0274 767111.7418 0.8965 1.5691 PRESSURE: 60880 312.9 -21.0159 116.715 -77.1751 -289.93 121.046 134.086 81.453 -104.05 GPRESSURE: 60880 259.271 -92.0072 219.939 -94.8402 -144.355 112.995 115.967 196.523 -119.544 PRESSAVG: 60880 -23.6446 -48.3547 2.53744 -99.1654 27.5018 -11.0412 39.827 -52.188 -88.6316 GPRESSAVG: 60880 -23.3571 -49.845 10.4355 -97.7169 37.3733 -6.73223 26.6818 -40.9938 -99.6294 TIMING: 60880 CPU: 191.045, 0.00312647/step Wall: 191.045, 0.00312647/step, 0.38136 hours remaining, 235.625000 MB of memory in use. ENERGY: 60880 3968.6936 20370.7849 14978.7908 250.2030 -202920.8267 3107.7443 118.8910 0.0000 52085.6561 -108040.0631 299.3370 -160125.7191 -107673.4715 298.8502 -27.0268 -1.5428 766266.5527 -28.2581 -28.5377 PRESSURE: 60920 -306.019 -31.9354 -17.5291 -109.105 -363.655 33.5634 -12.3374 -20.7679 -89.627 GPRESSURE: 60920 -213.933 -90.165 -42.8586 -87.6125 -376.392 56.6779 57.1081 -108.176 -81.2556 PRESSAVG: 60920 165.897 86.9776 5.14969 20.718 50.6625 18.7654 6.63464 -19.272 75.3054 GPRESSAVG: 60920 165.416 90.6242 2.31174 17.7244 47.9239 20.1074 13.4413 -25.3051 79.3415 TIMING: 60920 CPU: 191.169, 0.00309654/step Wall: 191.169, 0.00309654/step, 0.377675 hours remaining, 235.625000 MB of memory in use. ENERGY: 60920 3951.7075 20572.2057 14979.9822 241.4651 -202710.2599 2742.1317 129.4394 0.0000 52035.3799 -108057.9485 299.0480 -160093.3284 -107682.5009 299.0783 -253.1005 -223.8602 766295.0695 97.2882 97.5603 PRESSURE: 60960 -144.567 125.357 207.77 32.1003 -26.3341 157.749 192.527 97.5673 122.654 GPRESSURE: 60960 -162.453 55.3979 167.434 -89.0222 -26.4256 94.3074 312.027 55.3947 231.302 PRESSAVG: 60960 -8.31911 62.7121 107.188 -26.4963 134.774 4.38654 101.371 -55.9025 -0.579217 GPRESSAVG: 60960 -7.46706 56.7806 108.515 -21.3879 133.2 3.16285 100.205 -60.0718 -1.07559 TIMING: 60960 CPU: 191.293, 0.00309079/step Wall: 191.293, 0.00309079/step, 0.37694 hours remaining, 235.625000 MB of memory in use. ENERGY: 60960 3991.6261 20515.7953 14965.8786 250.6168 -203229.6332 3231.3838 128.2307 0.0000 52086.2994 -108059.8023 299.3407 -160146.1018 -107696.2898 298.8172 -16.0825 14.1411 766073.5228 41.9586 41.5524 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES PRESSURE: 61000 -228.091 -124.653 -223.116 -170.796 70.354 8.73283 -242.157 -53.763 -334.876 GPRESSURE: 61000 -166.466 -151.659 -215.741 -197.923 94.4694 54.9002 -204.375 -94.7415 -342.384 PRESSAVG: 61000 28.0302 50.2054 45.1236 -19.6196 192.374 -21.1028 16.3866 -73.9576 107.45 GPRESSAVG: 61000 25.1442 56.3243 50.1418 -26.4619 192.961 -29.9508 9.1983 -61.6096 109.719 TIMING: 61000 CPU: 191.45, 0.00391917/step Wall: 191.45, 0.00391917/step, 0.477921 hours remaining, 235.750000 MB of memory in use. ENERGY: 61000 3972.4787 20430.4063 15057.8948 243.2193 -202984.3063 3022.5393 126.8748 0.0000 52058.2334 -108072.6597 299.1794 -160130.8930 -107704.3473 299.3519 -164.2042 -138.1270 766158.3260 109.2848 109.2747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61040 71.4818 202.947 224.828 178.867 -318.651 60.4712 238.254 48.3204 104.314 GPRESSURE: 61040 133.374 119.025 38.0136 216.072 -268.37 133.276 156.105 -47.277 70.6982 PRESSAVG: 61040 -88.365 92.7263 -9.98559 67.5299 -82.5111 56.6357 -13.5807 4.81349 -81.2609 GPRESSAVG: 61040 -80.3566 92.0898 -13.8034 74.3197 -81.5538 66.8876 -6.82116 -5.30653 -89.1704 TIMING: 61040 CPU: 191.582, 0.00330261/step Wall: 191.582, 0.00330261/step, 0.402698 hours remaining, 235.750000 MB of memory in use. ENERGY: 61040 3996.2159 20487.0296 15107.0823 275.9131 -202878.3706 2699.7474 113.5057 0.0000 52179.2840 -108019.5925 299.8751 -160198.8766 -107648.2523 299.5012 -47.6186 -21.4325 766612.0692 -84.0456 -83.6936 PRESSURE: 61080 -112.1 210.312 -62.6703 246.916 141.768 -451.128 -24.7269 -515.578 560.804 GPRESSURE: 61080 -100.248 243.591 -91.2985 180.752 126.514 -355.681 27.6054 -526.758 650.434 PRESSAVG: 61080 -18.654 85.3551 34.0144 88.117 1.70987 -84.1752 59.7972 -102.02 19.5841 GPRESSAVG: 61080 -27.4755 77.4519 34.1448 75.6494 4.37101 -84.8246 58.0269 -107.191 25.1579 TIMING: 61080 CPU: 191.705, 0.00308235/step Wall: 191.705, 0.00308235/step, 0.375807 hours remaining, 235.750000 MB of memory in use. ENERGY: 61080 3963.3481 20436.8724 15005.7296 236.3393 -203172.2228 3151.6375 113.2346 0.0000 52059.2900 -108205.7713 299.1855 -160265.0614 -107839.6704 299.2288 196.8238 225.5666 765109.5673 0.8800 0.6845 PRESSURE: 61120 446.473 -95.5808 -173.691 -37.4594 235.337 -159.907 -135.644 -255.908 289.586 GPRESSURE: 61120 431.406 -185.245 -180.995 -49.4798 386.916 -214.132 -177.217 -184.056 232.774 PRESSAVG: 61120 -32.9719 -17.085 -62.4722 35.2232 27.2579 -29.093 -18.9391 -118.626 -9.65999 GPRESSAVG: 61120 -26.5476 -10.6821 -66.8192 48.2987 20.2789 -29.6682 -16.3013 -117.485 -8.99005 TIMING: 61120 CPU: 191.829, 0.00310948/step Wall: 191.829, 0.00310948/step, 0.37908 hours remaining, 235.750000 MB of memory in use. ENERGY: 61120 3927.0699 20457.4079 15025.1762 264.1830 -203462.9580 3403.0219 115.2345 0.0000 52184.4339 -108086.4306 299.9047 -160270.8646 -107720.2236 299.1124 323.7990 350.3658 765115.7852 -5.1247 -5.0863 PRESSURE: 61160 -20.9643 -105.164 86.2372 -57.4437 27.4689 33.6263 74.5039 -70.718 -71.8297 GPRESSURE: 61160 11.4851 29.6015 93.1917 -23.7589 38.0279 158.936 41.5122 51.7613 -27.0673 PRESSAVG: 61160 109.17 11.3577 -99.6609 63.5473 -77.4802 56.5286 -77.8375 -43.9 -36.0774 GPRESSAVG: 61160 101.706 14.8982 -99.7788 55.8896 -76.8853 55.7048 -74.999 -38.1569 -29.6951 TIMING: 61160 CPU: 191.953, 0.00307889/step Wall: 191.953, 0.00307889/step, 0.375316 hours remaining, 235.750000 MB of memory in use. ENERGY: 61160 4016.0545 20568.9481 14949.6859 243.4160 -202980.9783 2980.0793 121.9102 0.0000 51991.6486 -108109.2357 298.7967 -160100.8843 -107746.0915 299.1710 -21.7750 7.4819 765006.0258 -1.4623 -1.6248 PRESSURE: 61200 64.7541 -95.2988 -128.148 -31.4717 -411.364 103.489 -171.658 43.6203 -363.759 GPRESSURE: 61200 107.061 -80.2049 -100.446 13.4614 -332.657 140.117 -133.762 -210.204 -395.599 PRESSAVG: 61200 77.4742 -68.427 63.3481 -10.8082 -14.3517 158.058 24.4112 80.3151 24.0564 GPRESSAVG: 61200 80.7296 -66.4285 71.1727 -13.881 -11.24 157.975 20.6172 69.1121 17.4706 TIMING: 61200 CPU: 192.075, 0.00307361/step Wall: 192.075, 0.00307362/step, 0.37464 hours remaining, 235.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61200 4006.8575 20438.9119 14896.9565 250.9608 -202593.3715 2644.8990 119.7827 0.0000 52147.0718 -108087.9312 299.6899 -160235.0031 -107713.9870 298.7598 -236.7896 -207.0647 765869.9963 29.0596 28.9867 PRESSURE: 61240 -336.434 -156.463 107.776 -89.0032 1.5921 51.4669 5.19216 19.7145 -687.965 GPRESSURE: 61240 -254.923 -32.3544 151.572 -150.775 -23.8532 107.523 -9.00967 -60.151 -677.971 PRESSAVG: 61240 105.513 2.40667 34.9895 65.8002 -38.2625 100.432 -38.8691 51.2829 -94.5728 GPRESSAVG: 61240 103.768 0.11209 39.7273 63.6081 -35.4478 102.272 -43.2429 66.7214 -97.0659 TIMING: 61240 CPU: 192.199, 0.00307874/step Wall: 192.199, 0.00307874/step, 0.37523 hours remaining, 235.750000 MB of memory in use. ENERGY: 61240 4055.7142 20519.5831 15026.3923 263.2242 -202779.5071 2750.8414 114.8153 0.0000 52024.2568 -108024.6798 298.9841 -160048.9366 -107666.0082 299.3390 -340.9355 -318.9158 764893.1119 -9.1076 -9.5821 PRESSURE: 61280 -374.295 62.9487 -186.574 80.1294 -96.5666 109.815 -251.291 107.121 119.263 GPRESSURE: 61280 -252.074 -36.0365 -172.331 56.7543 -70.0234 17.4023 -150.442 161.418 55.0056 PRESSAVG: 61280 67.4021 1.2042 124.393 51.235 9.4901 103.6 37.2858 78.3276 9.78947 GPRESSAVG: 61280 73.0728 -1.79842 121.229 55.4671 4.51692 101.952 34.0052 70.804 9.73217 TIMING: 61280 CPU: 192.322, 0.00308068/step Wall: 192.322, 0.00308068/step, 0.375433 hours remaining, 235.750000 MB of memory in use. ENERGY: 61280 4005.1739 20441.1687 14937.9077 246.1010 -202603.4179 2919.7932 113.3822 0.0000 51957.6539 -107982.2374 298.6014 -159939.8912 -107627.2379 299.5428 -117.1996 -89.0305 764937.7441 28.8939 29.1073 PRESSURE: 61320 40.1417 90.1717 298.052 87.7032 398.69 130.79 258.788 49.4628 127.671 GPRESSURE: 61320 87.1198 79.1485 186.654 136.372 395.617 130.228 203.057 83.4539 140.943 PRESSAVG: 61320 -52.9224 17.1393 74.5095 19.2938 -81.4668 47.3862 29.875 7.54237 12.4252 GPRESSAVG: 61320 -62.5655 14.5567 73.253 17.4333 -75.9262 54.2879 43.8694 14.0378 16.5986 TIMING: 61320 CPU: 192.445, 0.00307951/step Wall: 192.445, 0.00307951/step, 0.375256 hours remaining, 235.750000 MB of memory in use. ENERGY: 61320 3970.1579 20577.2333 14950.7584 246.0125 -202869.4853 3116.1329 125.1057 0.0000 51980.0918 -107903.9928 298.7303 -159884.0846 -107554.7532 298.9159 188.8342 207.8934 765912.8008 -40.6546 -40.6311 PRESSURE: 61360 57.7273 15.0488 -56.1781 18.1204 -143.558 -37.1538 -51.5605 -88.1929 155.589 GPRESSURE: 61360 110.523 -23.5427 50.2998 68.8961 -70.5227 -85.0821 -71.9621 -126.316 119.299 PRESSAVG: 61360 73.9109 80.9118 -5.17189 81.4496 -75.0911 45.4111 -23.1916 -29.5554 62.4857 GPRESSAVG: 61360 75.8189 83.1736 -11.4116 92.8175 -75.2352 32.2886 -28.7302 -30.863 59.9338 TIMING: 61360 CPU: 192.569, 0.00310193/step Wall: 192.569, 0.00310193/step, 0.377953 hours remaining, 235.750000 MB of memory in use. ENERGY: 61360 3979.1868 20613.5835 14981.8502 254.8362 -202896.0550 2994.2507 124.7111 0.0000 52118.1491 -107829.4872 299.5237 -159947.6364 -107469.4922 299.1733 23.2527 53.0998 765823.3478 20.4352 20.1725 PRESSURE: 61400 -281.515 -130.727 237.35 -122.024 55.7273 -18.1562 237.07 11.6228 73.8659 GPRESSURE: 61400 -255.016 -49.9589 260.83 -108.598 50.6147 -52.1074 54.481 37.2929 106.401 PRESSAVG: 61400 12.4097 92.0428 -102.085 92.0849 13.9355 -2.84283 -83.1363 -6.44561 -30.8695 GPRESSAVG: 61400 16.9384 86.2856 -95.6973 90.615 6.59556 4.20776 -92.1859 -12.2756 -27.4263 TIMING: 61400 CPU: 192.693, 0.00310027/step Wall: 192.693, 0.00310027/step, 0.377716 hours remaining, 235.750000 MB of memory in use. ENERGY: 61400 3999.5180 20714.5867 14970.9343 239.9982 -202483.4662 2477.6187 115.4433 0.0000 52081.2913 -107884.0758 299.3119 -159965.3671 -107517.8249 299.6261 -50.6405 -32.6668 767362.6163 -1.5081 -1.2975 PRESSURE: 61440 217.623 -10.7584 41.6112 4.22476 -230.464 114.026 -10.8333 232.969 474.508 GPRESSURE: 61440 225.129 -35.8031 -55.1701 9.69465 -68.8797 204.702 -1.24951 236.287 406.649 PRESSAVG: 61440 -17.7042 20.6691 -65.986 39.8283 -29.0491 -119.437 -97.8721 -33.8691 -6.97614 GPRESSAVG: 61440 -24.3498 25.0581 -76.2405 25.3869 -23.1261 -122.171 -88.1525 -31.519 -5.57778 TIMING: 61440 CPU: 192.817, 0.00309389/step Wall: 192.817, 0.0030939/step, 0.376905 hours remaining, 235.750000 MB of memory in use. ENERGY: 61440 4077.5154 20469.7891 14919.0357 234.4381 -203066.9965 3110.9102 106.2859 0.0000 52177.4446 -107971.5775 299.8645 -160149.0221 -107619.8662 299.2783 153.8891 187.6326 765221.3047 -17.9098 -17.6845 PRESSURE: 61480 89.8656 233.776 95.2501 221.8 -170.225 -10.411 86.5902 66.9405 4.93184 GPRESSURE: 61480 198.376 239.967 66.5325 194.381 -180.292 -115.229 128.685 74.7049 -8.12903 PRESSAVG: 61480 120.409 -6.9417 -35.2198 -10.3004 -64.9113 -83.8349 -70.3409 24.2628 -0.569052 GPRESSAVG: 61480 129.053 8.15838 -24.3819 -5.35362 -69.6775 -82.024 -68.5426 22.2411 -4.13803 TIMING: 61480 CPU: 192.94, 0.00308608/step Wall: 192.94, 0.00308608/step, 0.375919 hours remaining, 235.750000 MB of memory in use. ENERGY: 61480 3918.8884 20583.4619 14927.5505 259.0694 -202356.4411 2709.6959 122.4847 0.0000 51815.1719 -108020.1184 297.7825 -159835.2904 -107655.4744 298.8657 -25.1426 3.3181 767118.6754 18.3097 18.4124 PRESSURE: 61520 86.432 120.96 4.06704 80.0787 -153.282 -210.454 -17.8929 -155.865 114.121 GPRESSURE: 61520 79.1264 89.4551 -10.5553 106.882 -123.471 -219.012 7.28806 -71.1354 173.134 PRESSAVG: 61520 103.159 92.8125 48.4493 65.6583 -145.776 -93.086 53.1869 -26.3334 50.3751 GPRESSAVG: 61520 98.1329 74.8112 44.5316 70.1762 -145.703 -86.9469 37.9385 -18.3099 53.5497 TIMING: 61520 CPU: 193.064, 0.00309412/step Wall: 193.064, 0.00309412/step, 0.376864 hours remaining, 235.750000 MB of memory in use. ENERGY: 61520 3984.2758 20454.9173 14949.6312 253.9647 -202836.1678 3092.8203 126.0247 0.0000 51971.3419 -108003.1919 298.6800 -159974.5339 -107642.2175 299.0141 15.7571 42.9301 767252.4356 2.5858 1.9933 PRESSURE: 61560 -373.305 9.54935 158.074 2.3647 -98.8163 353.426 55.5312 358.622 -382.775 GPRESSURE: 61560 -268.413 129.165 210.017 45.6522 -187.282 256.259 9.46452 366.759 -313.105 PRESSAVG: 61560 -4.09942 65.1894 132.016 34.984 -98.3081 5.58115 61.2373 30.3434 -16.0896 GPRESSAVG: 61560 0.341889 67.2719 132.536 37.0772 -97.5692 -1.69914 63.4842 17.332 -20.3072 TIMING: 61560 CPU: 193.187, 0.00306851/step Wall: 193.187, 0.0030685/step, 0.373709 hours remaining, 235.750000 MB of memory in use. ENERGY: 61560 3951.4274 20507.9023 14948.4287 247.6780 -202531.3537 2672.7366 127.5394 0.0000 52063.2297 -108012.4117 299.2081 -160075.6414 -107641.9492 298.7555 -284.9655 -256.2665 766778.3420 -39.4990 -39.1782 PRESSURE: 61600 96.2874 236.195 131.013 276.072 -152.04 40.8751 -7.31333 -11.6977 262.176 GPRESSURE: 61600 12.8598 116.95 201.033 220.475 -60.3577 177.674 -95.6735 -7.41271 306.988 PRESSAVG: 61600 186.753 -12.0094 148.069 12.3559 0.398129 36.4274 10.557 22.3677 38.4639 GPRESSAVG: 61600 177.065 -21.9822 153.042 10.8963 6.28451 33.2403 8.77171 25.4069 40.7383 TIMING: 61600 CPU: 193.311, 0.00309998/step Wall: 193.311, 0.00309998/step, 0.377509 hours remaining, 235.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61600 3968.6128 20523.1433 14893.5715 266.7608 -203108.9101 3044.5898 123.1570 0.0000 52349.8628 -107939.2120 300.8554 -160289.0748 -107578.0252 300.0271 68.8077 86.4968 765536.8993 75.2049 74.6961 PRESSURE: 61640 -39.8523 -54.7388 -118.82 5.34639 149.107 64.6991 -254.461 55.9081 233.145 GPRESSURE: 61640 129.242 27.1961 -54.0453 166.771 95.5863 78.9429 -215.197 -41.6925 209.376 PRESSAVG: 61640 78.6729 -12.3036 45.4664 31.1582 57.8399 36.0388 -85.1852 -6.37574 121.215 GPRESSAVG: 61640 85.576 -7.046 40.24 36.5767 54.141 42.6815 -72.9903 -5.14583 117.91 TIMING: 61640 CPU: 193.434, 0.00307379/step Wall: 193.434, 0.00307379/step, 0.374285 hours remaining, 235.750000 MB of memory in use. ENERGY: 61640 3951.7348 20438.9309 14931.1307 256.8597 -202932.4570 3018.2889 107.4714 0.0000 52209.3454 -108018.6953 300.0478 -160228.0407 -107644.1369 299.6091 114.1330 144.7348 765158.5375 85.9094 85.8756 PRESSURE: 61680 251.181 105.114 94.1325 189.759 0.268313 -283.415 46.2576 -229.842 17.8188 GPRESSURE: 61680 224.454 74.6099 95.4129 73.0262 97.6699 -284.11 -88.2392 -177.753 3.50551 PRESSAVG: 61680 -18.084 -45.6122 99.656 33.1281 36.9434 -113.469 2.5764 -87.9748 15.3855 GPRESSAVG: 61680 -22.3319 -41.8764 103.554 23.7508 36.7838 -110.982 -5.28078 -85.712 19.7402 TIMING: 61680 CPU: 193.558, 0.00309549/step Wall: 193.558, 0.00309549/step, 0.376893 hours remaining, 235.750000 MB of memory in use. ENERGY: 61680 3948.2239 20728.6928 14983.8694 233.7377 -203018.8519 3114.1078 115.3398 0.0000 51952.9837 -107941.8968 298.5745 -159894.8805 -107583.4952 299.1398 89.7561 108.5433 765724.2752 11.4149 11.3974 PRESSURE: 61720 45.8804 -50.8934 124.625 28.2825 -29.6706 82.4508 117.725 145.457 -65.4654 GPRESSURE: 61720 51.9636 -89.7151 73.6131 100.35 -45.7753 36.2713 98.4392 93.0333 38.3523 PRESSAVG: 61720 101.349 -43.2981 29.7716 40.9774 -135.554 -51.6732 7.95912 7.91847 -71.469 GPRESSAVG: 61720 106.913 -40.4447 20.5649 42.0228 -132.852 -59.1591 18.7535 10.8284 -79.3223 TIMING: 61720 CPU: 193.682, 0.00309954/step Wall: 193.682, 0.00309954/step, 0.377351 hours remaining, 235.750000 MB of memory in use. ENERGY: 61720 3932.5208 20636.2903 14889.1349 225.9426 -202655.7206 2833.0543 113.6418 0.0000 52064.4598 -107960.6760 299.2152 -160025.1358 -107605.1315 299.5381 -16.4185 14.8468 766133.4250 -35.2245 -35.0870 PRESSURE: 61760 -160.364 215.601 76.9392 218.964 161.491 -188.72 121.057 -119.408 59.3449 GPRESSURE: 61760 -190.244 151.163 94.9546 227.544 211.453 -205.905 12.7851 -75.771 119.524 PRESSAVG: 61760 -107.259 22.011 63.1566 60.6634 45.3179 -59.6071 86.9629 23.2335 -24.8447 GPRESSAVG: 61760 -116.443 16.1455 75.2401 61.8036 45.5708 -62.303 73.0623 18.1014 -14.8334 TIMING: 61760 CPU: 193.805, 0.00309597/step Wall: 193.805, 0.00309597/step, 0.376883 hours remaining, 235.750000 MB of memory in use. ENERGY: 61760 3889.3444 20596.9120 14946.2031 253.1741 -202844.3905 2965.6101 107.9621 0.0000 52107.3517 -107977.8331 299.4617 -160085.1848 -107613.7691 299.2835 20.1576 46.9111 765287.3108 -28.9287 -28.5685 PRESSURE: 61800 254.059 67.8872 -254.576 36.6463 -226.626 329.316 -158.458 309.389 447.768 GPRESSURE: 61800 273.82 86.5853 -213.413 -2.27669 -121.45 322.233 -13.5792 262.824 401.077 PRESSAVG: 61800 -8.37618 132.998 38.7763 116.913 165.014 -15.0682 106.046 13.8651 33.1348 GPRESSAVG: 61800 -2.35491 136.606 31.2261 111.396 166.791 -17.0641 120.37 23.9353 24.8694 TIMING: 61800 CPU: 193.93, 0.00311389/step Wall: 193.93, 0.00311389/step, 0.37903 hours remaining, 235.750000 MB of memory in use. ENERGY: 61800 3952.6604 20375.8934 15016.1694 217.7155 -202960.3721 3137.9686 112.0244 0.0000 52120.5544 -108027.3862 299.5375 -160147.9405 -107674.0275 299.7650 158.4004 184.4822 765538.7521 63.2575 63.1018 PRESSURE: 61840 53.1905 227.33 156.154 158.006 -152.967 9.02343 210.145 -80.9737 -238.252 GPRESSURE: 61840 138.779 193.821 -17.6208 82.2306 -206.476 40.9491 228.481 -11.49 -181.399 PRESSAVG: 61840 40.2741 65.8161 -89.6459 18.6657 -101.985 42.5542 -1.43485 -16.0461 35.6404 GPRESSAVG: 61840 39.7232 72.4859 -98.0309 23.3316 -101.846 44.0733 -7.51592 -19.4849 37.807 TIMING: 61840 CPU: 194.054, 0.0030975/step Wall: 194.054, 0.0030975/step, 0.377 hours remaining, 235.750000 MB of memory in use. ENERGY: 61840 3945.0031 20506.5453 14936.8589 249.5484 -202508.6583 2628.2561 112.3313 0.0000 52185.7829 -107944.3323 299.9124 -160130.1152 -107575.9888 298.7188 -112.6759 -83.0318 766830.8907 -8.6901 -8.1053 PRESSURE: 61880 -148.882 227.941 -81.0834 152.08 174.953 88.4222 -120.754 -20.1757 -333.79 GPRESSURE: 61880 -108.664 234.298 -101.184 164.689 190.186 84.5055 -1.21208 116.517 -324.026 PRESSAVG: 61880 51.6183 206.161 77.1154 130.726 -121.086 112.078 75.2709 6.50024 -28.7786 GPRESSAVG: 61880 53.8789 205.009 79.4705 135.934 -122.13 112.365 74.1501 9.8927 -30.7996 TIMING: 61880 CPU: 194.177, 0.00306837/step Wall: 194.177, 0.00306837/step, 0.37342 hours remaining, 235.750000 MB of memory in use. ENERGY: 61880 3928.2836 20484.9784 14927.9584 239.7354 -202833.0111 2824.3682 118.1867 0.0000 52300.0518 -108009.4486 300.5691 -160309.5004 -107635.9653 299.1526 -102.5729 -80.8346 766359.3488 -32.7489 -33.0170 PRESSURE: 61920 443.987 175.448 220.999 47.4674 -65.8245 7.6393 152.65 -148.459 904.101 GPRESSURE: 61920 424.322 68.5736 212.433 1.90816 -11.2212 48.9782 14.263 -204.944 959.97 PRESSAVG: 61920 -12.4074 88.5797 -20.2846 -11.8393 61.3105 37.2294 -73.8565 -89.9249 30.6445 GPRESSAVG: 61920 -9.89839 87.1314 -19.8193 -22.53 62.0512 38.2804 -73.2601 -85.0869 29.3512 TIMING: 61920 CPU: 194.3, 0.0030825/step Wall: 194.3, 0.0030825/step, 0.375106 hours remaining, 235.750000 MB of memory in use. ENERGY: 61920 3987.6592 20461.9006 15002.7896 234.6341 -203130.4770 3404.6094 107.7852 0.0000 51908.8682 -108022.2307 298.3210 -159931.0989 -107659.2845 299.6742 427.4211 457.6902 765240.5562 26.5158 27.1680 PRESSURE: 61960 -118.382 76.8391 -95.2839 -47.2635 -91.22 0.00641516 -152.518 -121.387 297.42 GPRESSURE: 61960 -43.2088 203.267 -32.3071 -133.14 -114.464 -30.5967 -154.133 3.67073 322.938 PRESSAVG: 61960 -4.0578 39.5646 132.401 -86.4606 56.6309 130.396 70.3468 -14.7946 42.176 GPRESSAVG: 61960 -7.95624 41.0828 140.303 -88.8287 52.9397 137.808 67.258 -32.4542 46.7906 TIMING: 61960 CPU: 194.423, 0.0030822/step Wall: 194.423, 0.0030822/step, 0.375035 hours remaining, 235.750000 MB of memory in use. ENERGY: 61960 3869.2806 20516.4888 14967.1437 266.3497 -202928.4187 2915.0850 115.0403 0.0000 52207.4671 -108071.5635 300.0370 -160279.0306 -107697.6862 299.1705 29.2728 55.0884 765467.3023 31.5830 30.5914 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 -125.267 144.564 186.23 42.2033 93.9018 176.633 87.6556 163.681 -275.062 GPRESSURE: 62000 -42.1689 29.7721 231.486 -114.89 70.3553 78.9171 3.53887 243.366 -250.019 PRESSAVG: 62000 -1.14125 114.267 80.4605 -4.68478 17.57 82.3529 -9.73705 16.825 61.2249 GPRESSAVG: 62000 2.83724 106.326 81.2526 1.36671 20.7638 75.3669 -6.53409 21.9627 55.3105 TIMING: 62000 CPU: 194.605, 0.00453677/step Wall: 194.605, 0.00453677/step, 0.551974 hours remaining, 235.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62000 4008.8026 20543.1254 14921.9084 248.8219 -202703.3666 2673.3797 114.7668 0.0000 52182.8313 -108009.7304 299.8954 -160192.5617 -107648.1403 299.5310 -102.1422 -73.9441 765442.7191 25.8846 26.3039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 PRESSURE: 62040 77.182 -144.297 -5.77343 -158.141 264.204 -194.64 -107.529 -134.415 304.541 GPRESSURE: 62040 140.262 -38.5983 7.98403 -72.0679 334.732 -236.664 -10.4208 -118.335 252.544 PRESSAVG: 62040 -50.1221 -15.0523 104.414 -70.7769 78.861 -47.1071 3.85786 -8.31437 -21.489 GPRESSAVG: 62040 -49.7742 -10.8439 100.928 -67.4648 71.5031 -45.7262 5.39085 -1.52038 -16.3405 TIMING: 62040 CPU: 194.73, 0.00313244/step Wall: 194.73, 0.00313244/step, 0.381078 hours remaining, 235.750000 MB of memory in use. ENERGY: 62040 4004.9203 20425.8094 14936.0557 226.9958 -203162.6608 3109.2103 114.0569 0.0000 52367.2753 -107978.3371 300.9555 -160345.6124 -107612.9375 299.4977 215.3091 242.5123 764957.9360 2.4166 1.7961 PRESSURE: 62080 95.0362 -39.9005 -123.596 10.5288 -58.7325 96.8604 -202.137 167.673 339.923 GPRESSURE: 62080 192.292 12.2339 -201.124 31.5229 -41.9815 57.2209 -249.913 202.537 332.671 PRESSAVG: 62080 -10.3857 74.0153 80.8684 100.693 -22.8963 -44.8375 -8.25033 26.9923 -20.1256 GPRESSAVG: 62080 -11.0986 75.3425 86.3264 100.237 -17.0893 -50.1704 -17.4643 28.6312 -24.2022 TIMING: 62080 CPU: 194.853, 0.00307756/step Wall: 194.853, 0.00307756/step, 0.374369 hours remaining, 235.750000 MB of memory in use. ENERGY: 62080 3936.3778 20650.1043 14916.1070 241.7627 -202730.3903 2932.1974 110.8893 0.0000 52040.3668 -107902.5851 299.0767 -159942.9519 -107535.5226 299.6285 125.4090 160.9941 765638.0230 -17.8025 -17.4634 PRESSURE: 62120 -139.01 185.358 -13.7917 230.719 169.49 124.606 -31.6319 137.003 11.1892 GPRESSURE: 62120 -113.922 188.598 2.28018 148.386 214.726 129.991 -5.90183 39.0901 13.3332 PRESSAVG: 62120 50.9749 -17.888 6.82926 32.1357 -23.4227 15.1413 -53.5251 71.6971 -7.37119 GPRESSAVG: 62120 47.1245 -20.4983 3.95399 28.7903 -27.5469 17.1241 -43.5479 65.9715 -1.56152 TIMING: 62120 CPU: 194.977, 0.00308985/step Wall: 194.977, 0.00308985/step, 0.375828 hours remaining, 235.750000 MB of memory in use. ENERGY: 62120 3986.8763 20591.2711 14930.7006 232.2857 -202525.0850 2668.6350 117.1602 0.0000 52169.6036 -107828.5525 299.8194 -159998.1561 -107478.0432 299.6004 13.8896 38.0460 765334.3778 6.7270 6.0054 PRESSURE: 62160 -52.1276 -23.1858 -11.8491 29.9157 -353.047 98.2917 -9.50443 66.2422 -210.462 GPRESSURE: 62160 -50.4457 -29.7367 -24.7253 10.7056 -352.492 126.156 20.2186 140.699 -108.533 PRESSAVG: 62160 -15.3116 -4.82765 -11.2947 41.6483 29.1901 73.959 -6.25503 68.428 -67.7579 GPRESSAVG: 62160 -13.0224 -4.75353 -10.5947 42.8514 35.8966 83.4352 -6.59005 71.8525 -76.6844 TIMING: 62160 CPU: 195.1, 0.00308162/step Wall: 195.1, 0.00308162/step, 0.374794 hours remaining, 235.750000 MB of memory in use. ENERGY: 62160 4033.5542 20299.6955 14887.6736 271.5103 -202393.2341 2886.3347 120.0263 0.0000 52180.6289 -107713.8107 299.8828 -159894.4396 -107343.5768 299.4559 -205.2123 -170.4899 765271.6249 -17.9598 -17.9367 PRESSURE: 62200 -3.05719 137.534 20.4408 155.944 148.761 -19.6615 13.5902 -151.398 -123.298 GPRESSURE: 62200 58.4665 127.644 50.9767 203.707 126.237 -41.6555 -36.6856 -101.418 -88.6967 PRESSAVG: 62200 114.419 151.373 -17.6196 184.258 43.2959 130.81 -19.2109 46.677 10.9805 GPRESSAVG: 62200 112.291 154.8 -21.8225 178.669 38.8953 119.239 -27.1919 45.5324 19.2946 TIMING: 62200 CPU: 195.223, 0.00306949/step Wall: 195.223, 0.00306948/step, 0.373283 hours remaining, 235.750000 MB of memory in use. ENERGY: 62200 4046.2838 20627.6977 14979.4866 227.8284 -202780.7509 2849.5849 123.2757 0.0000 52149.0645 -107777.5294 299.7014 -159926.5939 -107414.3525 299.9748 7.4689 32.0022 765213.1154 56.2318 56.8269 PRESSURE: 62240 -24.4288 -77.302 -10.822 -77.8779 -191.329 84.3171 -7.97518 -68.5361 -240.76 GPRESSURE: 62240 -12.3658 -110.597 -18.5276 13.5261 -111.973 137.625 72.1555 -103.946 -261.015 PRESSAVG: 62240 138.285 64.5445 5.79273 77.4493 -68.6264 149.875 12.1142 -3.32139 -78.0122 GPRESSAVG: 62240 137.392 60.9012 3.39143 78.557 -60.1411 153.902 29.2186 3.12678 -87.7778 TIMING: 62240 CPU: 195.347, 0.00309943/step Wall: 195.347, 0.00309943/step, 0.37689 hours remaining, 235.750000 MB of memory in use. ENERGY: 62240 3913.7239 20613.7790 14915.5331 267.3583 -202540.4819 2627.1683 121.1674 0.0000 52180.9726 -107900.7793 299.8848 -160081.7519 -107532.8905 299.8695 -152.1727 -128.4514 766107.9421 -2.7845 -3.5090 PRESSURE: 62280 -119.756 -166.012 148.015 -162.976 92.7811 410.214 136.608 309.098 127.041 GPRESSURE: 62280 4.89767 -114 152.044 -55.0065 34.6453 382.393 85.1098 253.246 151.823 PRESSAVG: 62280 -10.4577 -40.4098 33.71 -41.6252 -22.4652 185.032 28.4438 52.4354 6.94732 GPRESSAVG: 62280 -7.96575 -42.0796 33.2367 -36.6183 -30.04 183.978 23.1989 47.5269 15.2851 TIMING: 62280 CPU: 195.47, 0.00308435/step Wall: 195.47, 0.00308435/step, 0.375023 hours remaining, 235.750000 MB of memory in use. ENERGY: 62280 3962.6816 20458.8570 14935.4354 248.1528 -202679.6930 2960.2659 118.3000 0.0000 52053.9690 -107942.0313 299.1549 -159996.0002 -107570.1869 298.7509 33.3555 63.7886 766575.8119 -8.6585 -7.5735 PRESSURE: 62320 -19.9343 -45.1086 175.898 -38.0266 121.143 -176.327 140.452 -196.863 -263.644 GPRESSURE: 62320 -23.7804 -108.087 231.549 47.5338 164.232 -128.415 148.59 -98.5409 -229.338 PRESSAVG: 62320 70.6012 50.0276 58.0197 49.5218 -17.7312 -13.9008 27.642 -74.7807 31.9537 GPRESSAVG: 62320 68.7193 55.6365 65.9664 52.3281 -12.8922 -10.9661 20.9689 -79.0091 26.5247 TIMING: 62320 CPU: 195.593, 0.0030713/step Wall: 195.593, 0.00307129/step, 0.373401 hours remaining, 235.750000 MB of memory in use. ENERGY: 62320 3992.9974 20500.6157 14940.6414 242.2558 -202620.4637 2796.4363 118.8563 0.0000 51995.1182 -108033.5427 298.8167 -160028.6609 -107674.8930 299.1960 -54.1450 -29.6286 765686.7666 28.2746 27.4506 PRESSURE: 62360 -150.49 37.5667 -127.147 71.335 -438.819 5.01299 -133.229 78.1876 -166.332 GPRESSURE: 62360 -111.204 30.3844 -112.747 172.672 -447.203 -137.272 -37.7539 63.8957 -99.3452 PRESSAVG: 62360 -12.2575 82.3552 32.3957 111.129 -21.5136 -27.3471 15.9203 -0.932167 -21.5926 GPRESSAVG: 62360 -2.38766 76.6161 39.7591 119.343 -32.9983 -30.4978 17.2248 4.41051 -18.3973 TIMING: 62360 CPU: 195.716, 0.00307824/step Wall: 195.716, 0.00307824/step, 0.374211 hours remaining, 235.750000 MB of memory in use. ENERGY: 62360 4067.2030 20477.8544 14943.5535 255.4647 -202239.2894 2532.0932 118.0941 0.0000 51809.5265 -108035.5001 297.7501 -159845.0266 -107678.9013 298.3928 -251.8803 -219.2510 767102.5344 -18.4546 -17.9278 PRESSURE: 62400 99.0252 218.751 -2.96103 234.453 -114.81 -91.1426 2.1375 30.9213 229.423 GPRESSURE: 62400 25.6703 57.706 78.1268 165.225 35.4165 -135.431 -31.3241 34.0618 198.355 PRESSAVG: 62400 53.5424 9.02976 18.9513 33.1967 -26.067 -82.6694 5.14577 12.7579 -48.4255 GPRESSAVG: 62400 42.2887 9.37275 9.70924 23.319 -20.6817 -76.7635 14.0625 8.10046 -42.6039 TIMING: 62400 CPU: 195.841, 0.00311935/step Wall: 195.841, 0.00311935/step, 0.379175 hours remaining, 235.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62400 3957.7359 20586.9382 14933.5670 247.4772 -202785.0863 2901.6455 108.3539 0.0000 52015.0553 -108034.3134 298.9312 -160049.3687 -107676.4451 298.9652 71.2126 86.4805 765036.0046 -6.9834 -6.9990 PRESSURE: 62440 -305.297 101.712 -198.959 73.6917 -383.728 71.716 -49.43 131.431 108.902 GPRESSURE: 62440 -186.347 116.779 -141.984 80.0884 -406.888 43.2178 43.9178 188.154 100.654 PRESSAVG: 62440 17.8701 24.6539 -173.697 20.5887 -38.9722 -163.151 -87.3856 -44.4016 62.1757 GPRESSAVG: 62440 24.0757 32.3705 -170.705 20.5555 -34.773 -163.16 -94.5869 -37.8675 51.5687 TIMING: 62440 CPU: 195.965, 0.003116/step Wall: 195.965, 0.003116/step, 0.378732 hours remaining, 235.750000 MB of memory in use. ENERGY: 62440 3974.3127 20585.7650 14890.9004 259.3622 -202670.9383 2816.9835 112.0919 0.0000 51992.1528 -108039.3698 298.7996 -160031.5226 -107682.4099 299.6165 -193.3742 -164.1934 765196.5898 13.6912 13.6238 PRESSURE: 62480 -74.9477 -91.7204 -108.974 -137.968 -434.01 206.596 34.06 153.08 -291.65 GPRESSURE: 62480 -60.2913 -128.067 -136.666 -54.7742 -346.948 282.326 -54.0858 173.307 -316.045 PRESSAVG: 62480 76.7024 114.939 -61.0986 65.8751 -139.815 10.0257 93.2039 -2.8717 -61.8036 GPRESSAVG: 62480 72.9176 102.607 -68.324 66.4746 -141.458 5.94678 78.7986 -5.98579 -55.9045 TIMING: 62480 CPU: 196.09, 0.00312359/step Wall: 196.09, 0.00312359/step, 0.37962 hours remaining, 235.750000 MB of memory in use. ENERGY: 62480 4060.5950 20365.3258 14874.4022 254.3573 -202295.7620 2439.5116 114.4600 0.0000 52046.5906 -108140.5195 299.1125 -160187.1101 -107782.7108 298.6020 -266.8692 -241.0949 764956.7937 -41.6386 -41.4817 PRESSURE: 62520 -145.525 34.4831 -62.5752 0.0899367 242.845 86.0595 6.69547 14.8969 287.755 GPRESSURE: 62520 -7.57148 8.33037 -137.502 -77.497 246.099 0.300018 67.944 -63.0886 233.238 PRESSAVG: 62520 -21.3224 63.8884 -72.2781 26.3284 73.8382 -15.871 35.6379 -71.966 20.263 GPRESSAVG: 62520 -16.6875 61.5265 -70.8412 34.1241 72.2223 -26.7115 48.3526 -60.3939 16.558 TIMING: 62520 CPU: 196.215, 0.00311414/step Wall: 196.215, 0.00311414/step, 0.378438 hours remaining, 235.750000 MB of memory in use. ENERGY: 62520 3944.0907 20500.6983 14925.9739 256.4554 -203050.7122 3031.1252 111.9165 0.0000 52109.6941 -108170.7583 299.4751 -160280.4524 -107804.7913 299.0745 128.3581 157.2553 763361.1300 24.2596 24.0309 PRESSURE: 62560 -214.529 101.918 186.702 79.1095 38.4186 -76.6338 242.766 -106.477 19.8964 GPRESSURE: 62560 -218.527 2.81826 192.096 66.4556 87.7487 -59.4752 251.999 -95.2721 44.8161 PRESSAVG: 62560 -8.1112 155.036 11.5907 135.305 60.0871 36.3984 64.1725 -7.21487 40.8884 GPRESSAVG: 62560 -8.94144 165.006 12.7109 130.681 61.7996 47.9555 68.7202 -16.6141 40.9617 TIMING: 62560 CPU: 196.34, 0.00313381/step Wall: 196.34, 0.00313381/step, 0.380793 hours remaining, 235.750000 MB of memory in use. ENERGY: 62560 3968.0856 20333.3562 14982.1871 255.1681 -202838.8579 2758.7868 118.3739 0.0000 52294.8616 -108128.0387 300.5393 -160422.9003 -107763.4674 299.1075 -52.0714 -28.6539 764300.8785 30.9548 31.2733 PRESSURE: 62600 179.234 280.675 -193.823 273.069 -3.21892 91.224 -104.205 40.7042 88.5368 GPRESSURE: 62600 271.165 241.66 -136.494 339.978 -1.87481 119.649 -64.3454 174.873 64.7033 PRESSAVG: 62600 3.36803 104.422 -14.323 84.3442 63.0406 25.7333 66.152 -23.5351 95.2864 GPRESSAVG: 62600 3.1517 108.053 -18.2498 80.8156 58.4571 17.6151 59.9237 -17.3459 100.037 TIMING: 62600 CPU: 196.465, 0.00310658/step Wall: 196.465, 0.00310658/step, 0.37745 hours remaining, 235.750000 MB of memory in use. ENERGY: 62600 3983.4619 20538.2236 14944.9051 237.8923 -202983.0321 2742.0287 113.8240 0.0000 52196.0966 -108226.5999 299.9717 -160422.6965 -107876.3131 299.0844 88.1838 111.3310 764863.1467 53.8983 53.8819 PRESSURE: 62640 152.528 18.4249 -215.763 24.3553 -185.715 412.208 -152.283 361.24 3.16024 GPRESSURE: 62640 96.6557 103.029 -279.058 -19.4215 -64.6056 419.495 -237.634 342.249 31.9492 PRESSAVG: 62640 112.486 75.4739 -176.177 72.1148 -24.1411 107.039 -88.94 63.4242 29.9176 GPRESSAVG: 62640 106.038 78.5773 -173.984 69.8129 -21.4014 117.585 -85.8597 60.3666 33.8741 TIMING: 62640 CPU: 196.59, 0.00312736/step Wall: 196.59, 0.00312736/step, 0.37994 hours remaining, 235.750000 MB of memory in use. ENERGY: 62640 3980.2942 20455.9052 14961.1658 238.0734 -202526.3800 2630.0363 105.4338 0.0000 51879.9887 -108275.4826 298.1550 -160155.4714 -107917.8516 299.0564 -10.0091 21.3331 766031.8049 39.4208 39.5036 PRESSURE: 62680 -199.989 103.255 -13.7546 113.136 -205.288 -189.401 25.0552 -179.134 192.061 GPRESSURE: 62680 -141.31 111.047 -17.4868 94.5849 -148.171 -216.115 64.4559 -204.394 144.509 PRESSAVG: 62680 -33.0489 29.9842 -76.7465 38.226 -9.02514 86.2736 -46.7685 73.4959 -77.4658 GPRESSAVG: 62680 -19.9551 21.0671 -76.0144 48.1947 -8.88913 91.7705 -54.569 63.3059 -90.0853 TIMING: 62680 CPU: 196.713, 0.00307557/step Wall: 196.713, 0.00307557/step, 0.373614 hours remaining, 235.750000 MB of memory in use. ENERGY: 62680 3969.5773 20355.9264 14908.7592 251.9916 -202665.3663 2748.6410 114.0986 0.0000 52039.3171 -108277.0552 299.0707 -160316.3722 -107920.7498 298.5261 -71.0720 -48.3243 766189.4142 -39.8466 -39.6432 PRESSURE: 62720 -135.175 -15.8779 47.5339 -19.2707 -110.504 34.2243 105.362 13.8673 285.37 GPRESSURE: 62720 -94.3894 -16.8728 -47.0816 -64.6778 -98.1245 -36.1027 166.184 65.393 301.108 PRESSAVG: 62720 -74.8295 29.7406 24.9837 38.1615 -106.747 37.8695 81.3958 29.4687 51.4059 GPRESSAVG: 62720 -83.0414 26.8568 34.2847 34.1304 -108.662 31.5065 81.1564 30.64 60.2908 TIMING: 62720 CPU: 196.836, 0.00308388/step Wall: 196.836, 0.00308388/step, 0.374589 hours remaining, 235.750000 MB of memory in use. ENERGY: 62720 3937.1643 20402.7835 14925.4785 251.0949 -202789.8787 2830.8948 114.8382 0.0000 52108.2800 -108219.3444 299.4670 -160327.6245 -107851.1102 298.3336 13.2305 36.1980 765969.3273 -43.3903 -43.8040 PRESSURE: 62760 -51.5081 116.094 -89.7347 95.3941 -203.963 -115.63 -56.4429 -112.071 -1.16691 GPRESSURE: 62760 -28.2752 181.02 -76.1333 129.18 -133.004 -156.176 -11.3995 -67.4043 -31.5814 PRESSAVG: 62760 -22.8176 -25.2766 -110.943 -42.7274 -12.6573 -21.8646 -65.0752 -17.7678 -37.2549 GPRESSAVG: 62760 -20.4537 -12.4448 -119.706 -54.2014 -14.9673 -29.7059 -62.2323 -11.8841 -36.3322 TIMING: 62760 CPU: 196.959, 0.00308265/step Wall: 196.959, 0.00308265/step, 0.374405 hours remaining, 235.750000 MB of memory in use. ENERGY: 62760 3986.5124 20492.8816 14936.6597 240.8991 -202835.9333 2720.5086 112.0478 0.0000 52200.4527 -108145.9715 299.9967 -160346.4242 -107780.6590 299.2206 -85.5459 -64.2868 765585.4730 -24.2433 -23.9177 PRESSURE: 62800 -108.877 11.6805 -113.842 2.81466 261.39 57.6779 -110.432 -12.0591 134.214 GPRESSURE: 62800 -99.0901 13.1548 19.6515 -31.3979 326.951 47.0067 -105.765 7.46671 151.026 PRESSAVG: 62800 -28.5856 -30.9843 -59.7443 -39.9314 -19.1809 -31.4304 -46.9245 -70.0409 0.199528 GPRESSAVG: 62800 -30.6578 -28.5156 -61.6541 -34.2074 -17.653 -27.5667 -40.0533 -80.9507 -1.76488 TIMING: 62800 CPU: 197.083, 0.0030837/step Wall: 197.083, 0.0030837/step, 0.374498 hours remaining, 235.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62800 3957.4297 20338.3861 15009.4849 227.2929 -202798.9838 2972.4463 116.9408 0.0000 52041.6353 -108135.3677 299.0840 -160177.0030 -107762.3808 298.8371 95.5756 126.2958 766080.9213 -15.8557 -16.6919 PRESSURE: 62840 -63.3774 244.192 -16.8976 212.362 47.6039 104.807 -47.2819 10.3003 -184.563 GPRESSURE: 62840 -29.6438 304.608 9.18099 260.057 67.5415 47.1241 88.2617 102.582 -166.685 PRESSAVG: 62840 61.6087 -118.585 130.797 -142.739 -32.3943 24.8815 119.308 -73.4624 33.0981 GPRESSAVG: 62840 60.4462 -125.676 133.686 -136.227 -28.3272 25.8669 119.045 -69.0226 29.8225 TIMING: 62840 CPU: 197.207, 0.00310578/step Wall: 197.207, 0.00310578/step, 0.377145 hours remaining, 235.750000 MB of memory in use. ENERGY: 62840 4024.7134 20439.9536 14916.2513 256.0358 -202941.4020 2946.4594 112.5791 0.0000 52047.1252 -108198.2842 299.1155 -160245.4094 -107834.6502 298.8715 -66.7788 -42.9291 765081.2380 20.7708 20.6472 PRESSURE: 62880 107.777 -58.1182 179.334 -104.997 -288.889 33.6965 178.028 24.4519 -106.214 GPRESSURE: 62880 72.4538 -41.523 153.082 -72.7589 -244.12 97.4566 154.171 28.3687 -48.9416 PRESSAVG: 62880 10.453 74.1769 104.746 34.8384 -35.209 52.4402 82.4366 8.70883 -48.2002 GPRESSAVG: 62880 16.082 70.6473 101.736 35.9025 -40.2538 53.2556 76.943 18.8036 -49.1127 TIMING: 62880 CPU: 197.331, 0.00308998/step Wall: 197.331, 0.00308998/step, 0.375193 hours remaining, 235.750000 MB of memory in use. ENERGY: 62880 4000.5614 20577.3466 15001.0108 246.1130 -202682.0158 2553.8288 113.6157 0.0000 52139.8482 -108049.6911 299.6484 -160189.5393 -107702.1531 299.4342 -95.7754 -73.5361 766157.7869 -24.3187 -24.4282 PRESSURE: 62920 -70.7341 76.8961 -19.8536 63.3318 -126.553 -240.497 8.54521 -233.684 219.819 GPRESSURE: 62920 11.406 35.538 -20.9747 3.37241 -73.9036 -130.163 -5.32399 -260.297 155.942 PRESSAVG: 62920 -14.84 -31.8323 61.9371 -65.958 32.4069 83.6421 75.1445 90.1109 51.9058 GPRESSAVG: 62920 -15.5514 -38.7613 64.8309 -62.594 35.4313 78.9593 79.9268 79.0593 50.7077 TIMING: 62920 CPU: 197.454, 0.00308062/step Wall: 197.454, 0.00308062/step, 0.374022 hours remaining, 235.750000 MB of memory in use. ENERGY: 62920 3949.9876 20630.5105 14996.0994 247.6022 -202841.9261 3025.2482 109.7979 0.0000 51807.6348 -108075.0455 297.7392 -159882.6802 -107720.4093 298.8822 7.5106 31.1480 766018.8045 23.1576 23.5292 PRESSURE: 62960 -381.99 30.7124 10.4018 67.5485 89.7746 171.538 28.8956 161.255 -6.01874 GPRESSURE: 62960 -268.374 16.4823 -53.4832 204.433 69.4663 139.389 111.62 153.646 -13.0744 PRESSAVG: 62960 -12.4929 13.6808 39.3344 28.7668 33.7636 -44.3632 76.9386 -52.9882 1.37329 GPRESSAVG: 62960 -13.4416 17.1804 35.6219 29.364 34.4876 -39.1667 81.5033 -47.5198 1.97341 TIMING: 62960 CPU: 197.577, 0.00307951/step Wall: 197.577, 0.00307951/step, 0.373853 hours remaining, 235.750000 MB of memory in use. ENERGY: 62960 3958.4002 20513.7170 15014.8551 251.2776 -202412.3276 2602.4409 117.1442 0.0000 51909.4903 -108045.0023 298.3246 -159954.4927 -107687.3649 299.1056 -99.4115 -70.6608 766781.8658 7.5480 7.6731 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 -378.814 64.7621 73.0993 158.187 -374.215 92.5298 91.2178 118.045 115.296 GPRESSURE: 63000 -455.682 28.1646 136.713 21.2612 -274.61 -56.312 62.0136 172.573 154.225 PRESSAVG: 63000 -75.2381 -59.1041 25.0702 16.5181 -13.8461 67.2242 37.5261 78.6313 25.022 GPRESSAVG: 63000 -82.4758 -51.9609 29.2634 9.35839 -10.336 64.8708 27.1803 66.3627 28.5567 TIMING: 63000 CPU: 197.743, 0.00415407/step Wall: 197.743, 0.00415407/step, 0.504258 hours remaining, 235.750000 MB of memory in use. ENERGY: 63000 4007.0538 20499.3437 15053.6341 237.0391 -202687.1723 2753.4532 120.1114 0.0000 52024.6248 -107991.9123 298.9862 -160016.5371 -107631.1915 299.1190 -212.5777 -192.0225 765475.7647 -21.3541 -21.4184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 PRESSURE: 63040 -72.757 -373.895 -59.0555 -285.86 245.029 103.647 -105.421 80.2386 230.099 GPRESSURE: 63040 -0.949612 -299.888 -63.5159 -186.287 226.079 83.16 -211.163 30.0273 252.812 PRESSAVG: 63040 11.0058 -32.7894 -48.7566 52.8431 51.6434 53.5705 -61.4144 45.9273 85.2981 GPRESSAVG: 63040 16.0581 -29.914 -48.7176 60.4164 41.1701 50.5376 -56.7932 63.2733 88.0041 TIMING: 63040 CPU: 197.871, 0.00320975/step Wall: 197.871, 0.00320975/step, 0.389592 hours remaining, 235.750000 MB of memory in use. ENERGY: 63040 4024.1773 20453.2028 15037.6373 267.9828 -202833.3207 2899.9998 109.5094 0.0000 52095.3923 -107945.4190 299.3929 -160040.8113 -107578.7993 299.3615 134.1238 159.3139 764367.5047 49.3158 48.4108 PRESSURE: 63080 410.732 -38.9694 -309.718 34.7395 181.156 152.407 -365.417 140.13 -40.2479 GPRESSURE: 63080 320.836 -91.9174 -305.418 -115.682 310.893 90.4808 -160.86 140.876 -14.8853 PRESSAVG: 63080 76.627 -150.143 42.6287 -63.941 17.0327 120.922 -10.4237 97.9917 -13.0807 GPRESSAVG: 63080 76.5591 -158.193 43.1817 -70.0843 20.4964 120.873 -13.1718 95.1621 -13.9217 TIMING: 63080 CPU: 197.994, 0.00307069/step Wall: 197.994, 0.00307069/step, 0.372679 hours remaining, 235.750000 MB of memory in use. ENERGY: 63080 3897.2268 20393.4823 15032.9515 255.8404 -203109.2357 3278.5193 110.5140 0.0000 52187.0163 -107953.6851 299.9195 -160140.7014 -107597.3106 299.9522 183.8800 205.6145 763881.2967 26.8597 27.7113 PRESSURE: 63120 43.4336 -22.5692 18.8936 40.9706 -213.635 -22.6964 -43.9292 -8.89902 18.5847 GPRESSURE: 63120 171.556 93.2838 -29.3762 122.332 -192.589 -20.4896 -71.4548 29.0387 -52.4848 PRESSAVG: 63120 -0.504313 15.6262 -44.5956 80.5657 -31.0004 18.2396 -103.567 23.4026 -23.6094 GPRESSAVG: 63120 5.62411 22.4468 -39.7437 82.534 -29.047 27.2066 -111.428 14.167 -30.0569 TIMING: 63120 CPU: 198.118, 0.00310324/step Wall: 198.118, 0.00310324/step, 0.376596 hours remaining, 235.750000 MB of memory in use. ENERGY: 63120 4023.0796 20428.7833 15041.2385 262.9428 -202750.4368 2851.6567 117.1096 0.0000 52053.3469 -107972.2795 299.1513 -160025.6264 -107606.5505 299.6946 -50.5391 -24.5060 765505.8034 -18.3714 -17.8266 PRESSURE: 63160 141.781 134.251 130.889 159.151 134.837 63.3726 48.9149 74.7794 99.4064 GPRESSURE: 63160 147.488 69.0481 80.3417 34.7533 172.245 14.5135 -57.7911 50.783 146.327 PRESSAVG: 63160 -14.7525 -78.0717 21.9959 -33.492 -26.2672 90.8515 -53.9383 107.986 37.4007 GPRESSAVG: 63160 -25.2699 -77.4464 21.5341 -38.9185 -29.0775 89.9745 -49.7505 106.498 48.3132 TIMING: 63160 CPU: 198.242, 0.00308856/step Wall: 198.242, 0.00308856/step, 0.374779 hours remaining, 235.945312 MB of memory in use. ENERGY: 63160 3959.4920 20425.0127 15031.3254 256.8746 -202605.1859 2631.5345 114.0210 0.0000 52237.7320 -107949.1937 300.2110 -160186.9257 -107568.3832 299.1170 125.3412 155.3534 766241.1642 -1.2063 -2.0114 PRESSURE: 63200 -90.9279 -131.471 -74.7675 -138.19 -167.053 103.043 -155.747 28.3067 581.448 GPRESSURE: 63200 -12.8237 -127.806 -103.405 -78.3932 -148.752 114.637 -137.088 -141.819 552.874 PRESSAVG: 63200 21.7665 -28.4082 59.3812 -25.0269 -9.28745 -135.826 -24.9209 -158.544 46.3023 GPRESSAVG: 63200 25.6229 -35.8796 54.0227 -18.4896 1.07028 -139.441 -11.454 -147.482 32.7484 TIMING: 63200 CPU: 198.365, 0.00308454/step Wall: 198.365, 0.00308455/step, 0.374259 hours remaining, 235.945312 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: 63200 3957.0776 20629.3786 14999.5424 249.3801 -202825.1435 2835.1160 110.8740 0.0000 52160.1856 -107883.5892 299.7653 -160043.7747 -107523.5704 299.7263 107.8224 130.4329 766576.9956 19.5938 19.8139 PRESSURE: 63240 -150.367 51.0624 268.332 58.999 232.234 -102.33 202.36 -206.61 117.215 GPRESSURE: 63240 -114.555 29.349 318.869 -52.2261 282.99 -118.223 152.574 -243.642 117.189 PRESSAVG: 63240 -54.1963 -37.6128 86.2331 -39.2696 64.4952 10.6996 7.60243 -81.4802 -13.0546 GPRESSAVG: 63240 -54.2565 -34.0973 87.1442 -41.0576 57.9738 15.1647 -9.76899 -79.1963 -6.88532 TIMING: 63240 CPU: 198.488, 0.00306734/step Wall: 198.488, 0.00306734/step, 0.372136 hours remaining, 235.945312 MB of memory in use. ENERGY: 63240 4007.3988 20482.2210 15094.9099 267.1916 -202930.3303 2952.7219 116.2710 0.0000 52063.1230 -107946.4931 299.2075 -160009.6160 -107591.0416 299.2900 66.3608 95.2079 766375.8277 -0.9186 -1.0560 PRESSURE: 63280 -189.506 83.556 183.424 123.516 -384.426 -116.093 188.164 -203.227 303.267 GPRESSURE: 63280 -112.884 133.085 205.755 114.826 -370.575 -73.2321 138.025 -257.753 298.655 PRESSAVG: 63280 72.8982 -48.8807 34.3489 -24.2479 11.0892 -18.4915 3.56305 -122.545 -2.3102 GPRESSAVG: 63280 78.0483 -51.4853 39.4597 -24.2423 10.686 -28.2733 16.5353 -125.837 -6.66035 TIMING: 63280 CPU: 198.611, 0.00306574/step Wall: 198.611, 0.00306574/step, 0.371909 hours remaining, 235.945312 MB of memory in use. ENERGY: 63280 3972.1927 20551.7125 15022.6163 256.7812 -202647.8004 2778.1453 129.1614 0.0000 51977.5416 -107959.6495 298.7156 -159937.1911 -107597.8334 298.7467 -90.2215 -61.6014 767160.5934 27.2257 27.3580 PRESSURE: 63320 -202.073 -137.186 -399.127 -146.267 125.186 4.31692 -317.756 -35.6295 223.962 GPRESSURE: 63320 -93.6185 -72.2741 -276.128 -83.6051 130.298 -40.4506 -305.834 1.10003 181.528 PRESSAVG: 63320 42.4073 30.1127 -6.60707 41.9272 -47.0523 13.2029 39.8167 -49.6403 -11.7303 GPRESSAVG: 63320 38.6857 38.4551 -7.133 40.9644 -49.1292 11.0644 36.0982 -49.747 -6.96074 TIMING: 63320 CPU: 198.734, 0.00308476/step Wall: 198.734, 0.00308476/step, 0.374181 hours remaining, 235.945312 MB of memory in use. ENERGY: 63320 3931.9725 20476.1889 14935.6187 231.1814 -202859.1002 3042.2034 119.8387 0.0000 52097.6149 -108024.4817 299.4057 -160122.0966 -107662.0202 298.4465 49.0252 72.7358 765192.9158 -5.4584 -5.8014 PRESSURE: 63360 -218.784 -46.9403 -59.1729 -23.4968 -92.4325 75.0091 1.23272 45.2751 -268.348 GPRESSURE: 63360 -158.672 -48.6129 -17.2067 -22.0654 -106.845 165.557 -124.606 -1.82898 -231.407 PRESSAVG: 63360 -65.5478 -11.6613 -73.8969 -5.67148 62.6436 48.5275 11.2688 17.4634 -4.29674 GPRESSAVG: 63360 -65.9805 -9.35167 -76.949 -14.9709 62.1579 55.6482 -2.55529 10.5118 -3.19979 TIMING: 63360 CPU: 198.857, 0.00307792/step Wall: 198.857, 0.00307792/step, 0.373318 hours remaining, 235.945312 MB of memory in use. ENERGY: 63360 3998.6513 20651.6095 14942.5501 265.7507 -202828.8226 2775.5228 121.3896 0.0000 52147.0658 -107926.2828 299.6899 -160073.3486 -107579.7810 299.2956 -193.1883 -165.6413 766843.6330 -2.4003 -2.3408 PRESSURE: 63400 -101.261 104.13 120.51 117.128 80.9121 -280.26 169.389 -282.99 -283.868 GPRESSURE: 63400 -62.9623 119.573 168.376 130.18 118.808 -199.619 267.151 -259.818 -287.448 PRESSAVG: 63400 29.5836 17.7227 -69.9311 38.0442 -58.1954 55.1086 -27.9018 40.5944 -9.9857 GPRESSAVG: 63400 30.9844 5.36828 -66.4212 39.4192 -59.2175 57.8356 -20.585 47.141 -10.0119 TIMING: 63400 CPU: 198.98, 0.00307835/step Wall: 198.98, 0.00307835/step, 0.373336 hours remaining, 235.945312 MB of memory in use. ENERGY: 63400 3968.3481 20640.1625 15008.2997 232.6286 -202850.4958 2901.5118 105.4385 0.0000 52041.0464 -107953.0602 299.0806 -159994.1065 -107605.3115 299.7246 -101.4056 -77.2008 766529.6195 -12.8659 -12.7483 PRESSURE: 63440 -292.269 60.1211 102.454 89.1999 -5.10085 18.2204 121.872 42.5029 -441.215 GPRESSURE: 63440 -244.782 84.6751 77.3512 26.9315 30.9782 18.8211 150.793 55.8973 -450.137 PRESSAVG: 63440 9.44974 -32.7331 49.6359 -10.5942 -1.08857 15.9759 81.6237 13.2548 30.77 GPRESSAVG: 63440 12.8113 -29.2203 49.0359 -6.71837 -2.13175 12.8921 92.6908 7.27666 30.0113 TIMING: 63440 CPU: 199.104, 0.00308196/step Wall: 199.104, 0.00308196/step, 0.373739 hours remaining, 235.945312 MB of memory in use. ENERGY: 63440 3975.5104 20532.8020 14934.4262 289.6485 -202722.2297 2824.6719 105.9859 0.0000 52064.9969 -107994.1878 299.2183 -160059.1847 -107641.0052 299.0374 -246.1952 -221.3135 766565.7190 13.0437 13.5636 PRESSURE: 63480 107.714 114.632 -139.548 122.372 -64.4881 -283.096 -78.9718 -290.256 -163.794 GPRESSURE: 63480 125.466 109.471 -144.687 237.987 41.3318 -202.266 -84.1499 -209.354 -198.486 PRESSAVG: 63480 25.545 84.4894 -116.263 104.456 12.3764 -54.7694 -66.1447 -50.2902 -51.2637 GPRESSAVG: 63480 21.5844 83.9787 -122.534 106.975 15.9263 -47.611 -69.4923 -47.8357 -50.8645 TIMING: 63480 CPU: 199.227, 0.00308907/step Wall: 199.227, 0.00308907/step, 0.374567 hours remaining, 235.945312 MB of memory in use. ENERGY: 63480 4011.6702 20677.5411 15038.8666 253.9208 -203209.9410 3209.8154 113.5160 0.0000 51875.2466 -108029.3642 298.1278 -159904.6108 -107674.4453 299.0660 -40.1894 -10.5629 766497.3306 -4.4474 -4.4513 PRESSURE: 63520 102.872 299.639 42.1845 275.694 52.508 125.441 76.3245 107.661 418.679 GPRESSURE: 63520 114.137 272.354 8.09539 182.635 80.3352 50.4684 110.54 -12.8474 443.295 PRESSAVG: 63520 -79.1709 154.199 -62.4428 148.571 62.3575 -36.4894 -5.97093 -41.9181 -67.2148 GPRESSAVG: 63520 -78.2236 155.091 -57.3073 150.486 56.9176 -40.3506 -10.6366 -32.588 -64.5728 TIMING: 63520 CPU: 199.35, 0.00307065/step Wall: 199.35, 0.00307065/step, 0.372299 hours remaining, 235.945312 MB of memory in use. ENERGY: 63520 3899.0421 20490.7602 14983.7746 248.9900 -203310.7836 3250.7322 121.1229 0.0000 52195.6809 -108120.6808 299.9693 -160316.3617 -107761.3392 299.5017 191.3530 212.5891 766783.6499 -28.0094 -28.6263 PRESSURE: 63560 82.5859 68.697 -8.80841 0.563079 6.29829 -259.624 10.5144 -233.655 20.2328 GPRESSURE: 63560 79.5846 187.217 42.6599 -58.7082 91.7089 -155.711 -0.642471 -202.313 24.7333 PRESSAVG: 63560 -44.3553 109.677 40.647 59.394 22.5898 -98.9819 54.6948 -99.1177 32.1214 GPRESSAVG: 63560 -44.0052 108.119 39.6827 62.4054 23.9921 -92.5005 58.112 -107.177 32.2866 TIMING: 63560 CPU: 199.474, 0.00310023/step Wall: 199.474, 0.00310023/step, 0.375852 hours remaining, 235.945312 MB of memory in use. ENERGY: 63560 4075.4737 20499.4321 14974.7957 263.0621 -203305.9825 3199.0737 114.1257 0.0000 52047.1022 -108132.9173 299.1154 -160180.0195 -107771.1880 299.4435 36.3723 65.3423 764261.1300 3.4520 4.0912 PRESSURE: 63600 23.7127 61.7113 -312.642 -61.7767 -93.6697 -166.375 -288 -75.6707 -96.1018 GPRESSURE: 63600 122.099 178.079 -267.632 -83.5369 -24.0705 -161.741 -184.491 -60.331 -186.008 PRESSAVG: 63600 -23.1991 104.284 -76.7616 3.1249 11.8662 -120.924 -56.1063 -61.6133 20.7402 GPRESSAVG: 63600 -19.8721 104.664 -72.0807 -1.33245 13.4085 -133.231 -60.4835 -59.2856 14.2983 TIMING: 63600 CPU: 199.599, 0.00312879/step Wall: 199.599, 0.00312879/step, 0.379279 hours remaining, 235.945312 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: 63600 3978.1145 20464.0685 14946.7257 250.9423 -203381.9857 3267.2852 110.7523 0.0000 52222.7918 -108141.3053 300.1251 -160364.0972 -107775.7226 299.5927 -55.3529 -29.3262 764718.8891 3.1358 2.6116 PRESSURE: 63640 -41.9933 54.015 85.2319 -36.3318 319.863 98.2845 94.8353 185.986 189.635 GPRESSURE: 63640 -18.4751 27.3809 97.6257 -50.982 373.295 176.205 21.3095 165.577 200.109 PRESSAVG: 63640 67.2131 65.7103 33.2354 -38.0173 16.8957 -78.4171 46.1494 27.2299 -27.5152 GPRESSAVG: 63640 59.3224 71.9288 19.2608 -33.9028 19.3486 -77.6217 47.0183 27.4408 -21.0395 TIMING: 63640 CPU: 199.722, 0.00307732/step Wall: 199.722, 0.00307732/step, 0.373006 hours remaining, 235.945312 MB of memory in use. ENERGY: 63640 3965.9766 20424.5540 14969.1142 253.6073 -203146.0709 3169.2007 114.8861 0.0000 52084.7177 -108164.0142 299.3316 -160248.7319 -107796.4531 299.1760 155.8349 184.9763 765408.8218 18.8645 19.2105 PRESSURE: 63680 45.4151 261.878 -44.8322 174.814 -69.7991 -194.762 -4.43493 -166.818 73.9471 GPRESSURE: 63680 51.9323 124.613 -9.88046 201.375 13.9205 -143.654 -43.6038 -199.612 78.0252 PRESSAVG: 63680 -61.8381 -44.8551 -15.7016 -135.296 -19.5695 -108.152 10.8444 -64.1136 64.5416 GPRESSAVG: 63680 -51.9742 -55.1049 -8.21689 -137.379 -26.1423 -105.507 15.1533 -62.8489 60.5422 TIMING: 63680 CPU: 199.846, 0.00309892/step Wall: 199.846, 0.00309892/step, 0.375589 hours remaining, 235.945312 MB of memory in use. ENERGY: 63680 3945.7460 20531.7807 14915.8939 256.5093 -202866.0371 2843.6530 120.7988 0.0000 52024.3332 -108227.3222 298.9846 -160251.6554 -107865.7250 299.1193 16.5210 47.9593 765814.6056 -5.6220 -5.8581 PRESSURE: 63720 -341.594 -18.2883 135.21 -80.351 46.8401 2.62441 196.998 5.66359 -76.2656 GPRESSURE: 63720 -358.145 82.6548 108.561 -102.76 92.5807 38.2371 273.577 -35.8869 -13.8791 PRESSAVG: 63720 -15.8454 7.49991 -33.2936 -69.7941 -48.9676 -71.6539 14.4126 -50.9648 -75.4277 GPRESSAVG: 63720 -29.6402 15.6435 -37.5706 -72.6283 -38.1319 -75.1713 18.3651 -57.8914 -71.4279 TIMING: 63720 CPU: 199.97, 0.00310701/step Wall: 199.97, 0.00310701/step, 0.376535 hours remaining, 235.945312 MB of memory in use. ENERGY: 63720 3951.0129 20592.4507 14970.5692 257.0075 -202686.1750 2699.6098 117.5865 0.0000 51898.5778 -108199.3607 298.2618 -160097.9385 -107834.2060 298.6844 -123.6731 -93.1478 766560.7861 -46.7469 -46.4000 PRESSURE: 63760 -92.1702 -130.649 -78.8254 -130.243 279.086 -117.838 -24.1865 -136.409 28.1648 GPRESSURE: 63760 -5.23447 -178.512 18.1565 -51.1363 224.688 -15.2038 -33.1711 -100.84 65.1434 PRESSAVG: 63760 -49.3887 -51.6637 -95.6747 -83.5907 202.169 13.6911 -34.2812 6.7756 63.3654 GPRESSAVG: 63760 -37.0942 -49.0874 -84.6107 -77.1037 191.535 13.2879 -45.5395 15.6821 59.8519 TIMING: 63760 CPU: 200.094, 0.00308653/step Wall: 200.094, 0.00308653/step, 0.374019 hours remaining, 235.945312 MB of memory in use. ENERGY: 63760 3962.3999 20491.3049 14938.8181 239.3578 -202790.2950 2983.2322 109.7280 0.0000 51939.7495 -108125.7048 298.4985 -160065.4542 -107761.5834 298.2751 71.6936 94.8657 765782.1277 72.0485 71.4308 PRESSURE: 63800 -265.852 3.36494 -129.354 46.3269 -332.655 206.931 -35.2931 176.56 -436.32 GPRESSURE: 63800 -360.202 21.901 -203.814 -25.0501 -264.72 153.764 -55.9992 181.617 -339.834 PRESSAVG: 63800 -1.31398 -61.2782 -98.0901 -40.1675 29.0841 16.0534 -26.6381 -6.20137 -26.7489 GPRESSAVG: 63800 -12.6195 -61.1812 -101.715 -46.5364 40.8349 20.2553 -24.5589 -14.3737 -26.2284 TIMING: 63800 CPU: 200.217, 0.00307288/step Wall: 200.217, 0.00307288/step, 0.372331 hours remaining, 235.945312 MB of memory in use. ENERGY: 63800 4056.5565 20642.9617 14961.4124 255.2890 -202824.9104 2691.4003 112.4781 0.0000 51915.8156 -108188.9969 298.3609 -160104.8125 -107822.5007 298.4630 -344.9424 -321.5855 765987.1067 0.3404 0.6624 PRESSURE: 63840 -92.2216 60.4882 -240.123 59.9307 108.293 -264.721 -141.111 -272.864 -416.063 GPRESSURE: 63840 76.6903 73.6626 -110.041 35.1217 67.1573 -265.316 4.89947 -127.079 -472.159 PRESSAVG: 63840 50.0743 -55.7965 -139.849 -27.0331 43.2986 -3.87244 -33.9328 -23.7522 15.8095 GPRESSAVG: 63840 60.8064 -62.2424 -138.981 -32.8129 39.242 -2.23134 -18.8949 -17.8418 10.4028 TIMING: 63840 CPU: 200.34, 0.00306712/step Wall: 200.34, 0.00306712/step, 0.371599 hours remaining, 235.945312 MB of memory in use. ENERGY: 63840 4004.5072 20471.1081 14943.5197 229.8984 -203560.7643 3315.0723 114.2310 0.0000 52252.1351 -108230.2924 300.2937 -160482.4275 -107868.1337 299.0047 -133.3305 -109.4371 765217.9391 36.3942 36.8171 PRESSURE: 63880 192.301 -34.5311 -40.1308 -82.0407 -60.4215 -50.1249 58.3452 -38.0619 55.1327 GPRESSURE: 63880 100.415 -71.8351 -66.7883 -17.6827 63.6412 54.0873 -4.45391 -84.4436 100.931 PRESSAVG: 63880 26.0404 -46.1058 -145.988 -70.2747 155.82 12.1776 -39.3834 6.45288 -1.47465 GPRESSAVG: 63880 22.5293 -45.1279 -153.851 -65.574 153.768 11.1537 -37.2146 -0.995958 4.24522 TIMING: 63880 CPU: 200.462, 0.00305701/step Wall: 200.462, 0.00305701/step, 0.37034 hours remaining, 235.945312 MB of memory in use. ENERGY: 63880 3981.9440 20439.4697 15048.2839 254.3052 -203728.0493 3338.6890 111.5261 0.0000 52266.0083 -108287.8231 300.3735 -160553.8314 -107907.5123 299.6149 62.3373 88.3292 764875.7206 60.1285 60.1808 PRESSURE: 63920 -2.99112 -190.491 -199.757 -244.006 344.547 -83.2436 -176.29 7.46036 20.3823 GPRESSURE: 63920 110.07 -108.636 -80.1303 -105.106 291.811 -127.152 -284.42 -108.604 51.3332 PRESSAVG: 63920 22.632 -71.0587 -181.248 -118.511 101.355 -73.4083 -120.397 -14.9095 -42.0081 GPRESSAVG: 63920 17.9057 -57.981 -174.8 -117.945 101.405 -81.3602 -132.128 -1.20882 -38.933 TIMING: 63920 CPU: 200.584, 0.00305412/step Wall: 200.584, 0.00305412/step, 0.369956 hours remaining, 235.945312 MB of memory in use. ENERGY: 63920 3994.8126 20578.1303 15005.4709 236.2538 -203168.4864 3043.0359 115.6580 0.0000 51811.9893 -108383.1355 297.7642 -160195.1248 -108023.8233 298.5611 120.6460 151.0716 764661.4616 27.3263 26.7925 PRESSURE: 63960 -61.0096 150.176 233.199 65.6983 246.086 -132.525 151.664 -97.1165 315.808 GPRESSURE: 63960 -5.14632 194.078 215.155 29.1571 272.14 -110.56 57.5542 -145.794 311.358 PRESSAVG: 63960 -23.6307 34.1601 -8.65798 -37.887 -24.6319 16.3865 -30.8041 77.4663 -34.2858 GPRESSAVG: 63960 -18.1672 28.5097 -9.70747 -37.3505 -22.3086 25.7108 -44.8137 62.1949 -42.0543 TIMING: 63960 CPU: 200.706, 0.00306064/step Wall: 200.706, 0.00306064/step, 0.370711 hours remaining, 235.945312 MB of memory in use. ENERGY: 63960 4032.3255 20426.6542 14988.0051 240.7407 -203096.5680 2901.9748 116.5142 0.0000 51937.4779 -108452.8755 298.4854 -160390.3535 -108080.2717 298.3090 166.9614 192.7841 764724.3868 -27.5161 -27.5100 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 131.218 42.6225 89.2289 11.5374 54.1728 -129.235 0.024007 -151.89 142.003 GPRESSURE: 64000 139.066 92.1792 175.311 82.4961 103.061 -139.801 42.3593 -133.445 152.982 PRESSAVG: 64000 58.4568 75.9918 70.5692 11.8161 -12.2333 -16.3523 -35.4356 -5.51482 -22.0345 GPRESSAVG: 64000 50.2022 61.8113 75.6743 12.2804 -14.6839 -23.9394 -23.9098 0.180854 -11.2274 TIMING: 64000 CPU: 200.869, 0.00407586/step Wall: 200.869, 0.00407586/step, 0.493632 hours remaining, 235.945312 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: 64000 4024.9894 20459.8446 14996.1109 245.3619 -203109.7808 2920.8100 111.9390 0.0000 51907.3442 -108443.3808 298.3122 -160350.7250 -108082.7576 298.4094 109.1312 131.7032 764166.0773 8.0630 8.0970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 PRESSURE: 64040 -453.344 195.308 -21.3673 183.725 -442.297 -54.9976 -107.215 -147.665 -269.859 GPRESSURE: 64040 -416.693 161.52 -115.048 51.0587 -438.23 -14.909 -21.3217 -170.813 -205.32 PRESSAVG: 64040 -47.0552 30.094 137.384 15.235 -14.1297 -77.7193 44.2709 -140.132 -31.473 GPRESSAVG: 64040 -40.9948 43.6694 135.406 19.5615 -11.9367 -71.5266 56.6114 -141.338 -39.4729 TIMING: 64040 CPU: 200.995, 0.0031449/step Wall: 200.995, 0.00314489/step, 0.380847 hours remaining, 235.945312 MB of memory in use. ENERGY: 64040 4045.2392 20429.4323 14905.6004 231.2795 -202986.7824 2654.7775 110.6893 0.0000 52169.1576 -108440.6065 299.8169 -160609.7641 -108071.2226 298.7602 -388.4998 -353.4142 764656.0181 -30.8860 -30.8015 PRESSURE: 64080 -60.1636 -51.9946 -15.6556 -31.4791 -31.2013 -185.9 -69.7683 -327.964 93.7585 GPRESSURE: 64080 -9.18098 -38.1778 74.7102 -24.7258 -4.12176 -255.745 -9.46976 -231.948 74.8994 PRESSAVG: 64080 -6.54237 44.0112 39.0282 42.0779 -3.31066 136.056 -16.8162 22.4179 32.5821 GPRESSAVG: 64080 -4.01438 27.8046 37.8523 44.9899 -4.86084 136.102 -27.4037 29.2916 31.4122 TIMING: 64080 CPU: 201.119, 0.00308218/step Wall: 201.119, 0.00308218/step, 0.373218 hours remaining, 235.945312 MB of memory in use. ENERGY: 64080 3929.5046 20536.2919 14964.9202 239.7648 -203063.7233 2958.5656 106.4761 0.0000 51955.6881 -108372.5119 298.5901 -160328.2000 -108007.7508 298.7243 0.7979 20.5322 765036.5532 7.5764 7.5123 PRESSURE: 64120 -106.046 -43.0557 18.6497 11.618 -247.205 54.3112 -10.6398 -107.057 -282.394 GPRESSURE: 64120 -92.963 -107.433 -18.0363 11.4877 -110.335 -26.5368 41.5727 -89.6832 -348.841 PRESSAVG: 64120 -170.316 -18.7203 5.15169 30.8848 72.6939 85.7647 -33.5439 -72.9044 54.308 GPRESSAVG: 64120 -168.313 -7.85338 1.15122 27.0428 72.7756 86.4121 -34.2193 -83.0645 52.4651 TIMING: 64120 CPU: 201.242, 0.0030778/step Wall: 201.242, 0.0030778/step, 0.372653 hours remaining, 235.945312 MB of memory in use. ENERGY: 64120 3999.7078 20484.5075 14908.1623 254.8641 -202277.9367 2538.1960 117.8628 0.0000 51574.8331 -108399.8031 296.4013 -159974.6362 -108038.0142 298.3959 -211.8817 -184.0464 766666.5695 -14.4382 -14.3573 PRESSURE: 64160 -114.643 -87.2215 -65.1657 -56.0511 -412.348 369.886 -101.523 244.339 302.177 GPRESSURE: 64160 -53.1462 -54.0745 119.258 96.3855 -408.508 358.149 -77.3114 302.705 277.354 PRESSAVG: 64160 5.76388 -74.2444 -18.4256 -33.1236 -31.0805 92.768 -67.8926 -48.5324 -30.6868 GPRESSAVG: 64160 3.20188 -72.3486 -10.4188 -36.7308 -29.0217 81.7209 -73.3255 -39.8811 -28.1343 TIMING: 64160 CPU: 201.364, 0.00306463/step Wall: 201.364, 0.00306463/step, 0.371025 hours remaining, 235.945312 MB of memory in use. ENERGY: 64160 3917.4176 20418.5831 14920.9601 242.4499 -202497.3519 2680.3219 121.6828 0.0000 51845.5799 -108350.3565 297.9573 -160195.9365 -107983.8897 298.0529 -74.9382 -61.4333 766361.8167 -18.6678 -17.9847 PRESSURE: 64200 98.039 -193.494 248.683 -202.735 107.285 265.643 227.704 273.369 397.458 GPRESSURE: 64200 106.752 -231.456 245.771 -229.419 174.761 183.223 140.259 246.725 410.909 PRESSAVG: 64200 41.6719 -57.3087 97.4623 -49.8677 -10.4443 114.577 72.937 56.5083 -11.2049 GPRESSAVG: 64200 35.1958 -65.5791 98.519 -39.0365 -10.446 119.923 84.0026 51.2252 -6.98363 TIMING: 64200 CPU: 201.489, 0.00311402/step Wall: 201.489, 0.00311402/step, 0.37697 hours remaining, 235.945312 MB of memory in use. ENERGY: 64200 3950.4576 20407.9110 14943.7517 225.3561 -203272.2283 3354.9711 118.3982 0.0000 52022.9446 -108248.4379 298.9766 -160271.3825 -107886.4491 298.2143 200.9273 230.8073 764299.6152 6.6742 5.9221 PRESSURE: 64240 -232.963 9.94902 -194.494 -72.7765 166.438 -41.5966 -221.357 88.05 148.305 GPRESSURE: 64240 -185.652 144.013 -180.713 -53.341 195.538 -12.196 -180.834 144.515 151.827 PRESSAVG: 64240 -28.1891 -21.0413 0.543955 -71.8606 83.2937 11.5621 -15.5924 82.8166 95.0944 GPRESSAVG: 64240 -22.3277 -8.0403 -1.7762 -85.6219 82.8732 3.44234 -25.5031 91.3707 89.1494 TIMING: 64240 CPU: 201.613, 0.00310261/step Wall: 201.613, 0.00310261/step, 0.375554 hours remaining, 235.945312 MB of memory in use. ENERGY: 64240 4078.8757 20428.4923 14964.6073 251.7372 -203224.3520 3023.7338 104.7451 0.0000 52143.8008 -108228.3598 299.6711 -160372.1605 -107870.3903 298.7361 27.2600 53.9043 764763.7725 50.0663 49.8983 PRESSURE: 64280 -168.379 74.325 -122.782 -30.9802 -144.299 -230.879 -192.365 -14.3033 -314.132 GPRESSURE: 64280 -196.887 111.562 -120.47 -15.3587 -53.356 -247.293 -178.283 -23.8372 -280.376 PRESSAVG: 64280 -76.8354 -33.9295 5.95973 -129.865 65.0086 -156.001 -52.8245 16.2359 -2.60466 GPRESSAVG: 64280 -79.0645 -38.7038 -2.85449 -124.117 62.4066 -143.908 -52.515 8.64424 2.8639 TIMING: 64280 CPU: 201.736, 0.0030763/step Wall: 201.736, 0.0030763/step, 0.372335 hours remaining, 235.945312 MB of memory in use. ENERGY: 64280 4053.1231 20413.4394 14954.6013 231.0493 -203003.9192 2902.8019 111.8156 0.0000 52098.1920 -108238.8966 299.4090 -160337.0886 -107880.6932 298.8504 -208.9365 -176.8728 766223.8098 -4.8105 -4.5980 LDB: ============= START OF LOAD BALANCING ============== 214.931 LDB: ============== END OF LOAD BALANCING =============== 214.931 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 214.933 PRESSURE: 64320 -483.674 180.224 -260.866 45.4718 83.6827 -145.502 -246.169 35.8164 71.7399 GPRESSURE: 64320 -418.613 157.227 -266.898 129.754 105 -203.611 -288.984 53.038 64.0565 PRESSAVG: 64320 -220.851 55.6298 -21.3343 -66.4543 115.755 -222.75 -43.1436 -13.7829 41.5163 GPRESSAVG: 64320 -217.947 61.4886 -20.3319 -67.309 115.178 -223.546 -44.8012 -14.3634 37.2098 TIMING: 64320 CPU: 201.861, 0.00312306/step Wall: 201.861, 0.00312306/step, 0.37796 hours remaining, 233.558594 MB of memory in use. ENERGY: 64320 3957.4852 20507.6432 15007.1962 249.7891 -203023.9322 2883.1767 121.3906 0.0000 52157.3662 -108139.8851 299.7491 -160297.2513 -107775.6895 298.6568 -109.4170 -83.1855 766412.3061 -21.1934 -21.8529 PRESSURE: 64360 71.9411 9.32422 66.0638 -76.3974 -7.34849 -2.56614 96.8434 105.82 -177.302 GPRESSURE: 64360 103.907 -43.3706 10.1013 -221.126 -32.5589 -46.3266 110.965 103.552 -107.49 PRESSAVG: 64360 -39.5757 59.8999 -124.819 -53.8135 103.123 -103.229 -98.2703 35.6105 -4.76592 GPRESSAVG: 64360 -45.9488 45.8402 -128.217 -49.4672 104.839 -98.5639 -87.1799 32.377 -1.72736 TIMING: 64360 CPU: 201.984, 0.00307353/step Wall: 201.984, 0.00307352/step, 0.371931 hours remaining, 233.558594 MB of memory in use. ENERGY: 64360 3921.9664 20764.7781 14941.3398 230.3614 -203459.5149 3435.0058 126.9388 0.0000 51831.2504 -108207.8740 297.8749 -160039.1244 -107852.4018 299.1919 -37.5700 -12.0474 766017.8554 19.5939 19.0544 LDB: ============= START OF LOAD BALANCING ============== 215.24 LDB: Largest compute 6987 load 0.029864 is 15.3% of average load 0.194830 LDB: Average compute 0.004406 is 2.3% of average load 0.194830 LDB: TIME 215.243 LOAD: AVG 0.19483 MAX 0.213941 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.559 MB LDB: TIME 215.244 LOAD: AVG 0.19483 MAX 0.213941 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.727 MB LDB: TIME 215.244 LOAD: AVG 0.19483 MAX 0.213941 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.727 MB LDB: ============== END OF LOAD BALANCING =============== 215.246 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 215.251 PRESSURE: 64400 -286.25 -86.5772 -181.995 -140.071 2.10826 -41.8436 -172.575 -54.8873 186.596 GPRESSURE: 64400 -184.436 -43.9626 -159.241 -162.724 16.384 -71.289 -134.819 68.4163 162.808 PRESSAVG: 64400 -100.612 51.493 -147.511 -22.343 124.925 -67.2396 -117.913 -16.4885 30.035 GPRESSAVG: 64400 -92.0251 57.8883 -139.763 -27.6612 119.535 -72.3567 -124.614 -3.14208 27.5561 TIMING: 64400 CPU: 202.117, 0.0033398/step Wall: 202.117, 0.00333979/step, 0.404115 hours remaining, 234.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64400 3989.6409 20472.1159 14929.4750 245.0061 -202870.3181 2983.3833 119.1483 0.0000 51887.7678 -108243.7809 298.1997 -160131.5487 -107891.5087 298.5043 -32.5152 -1.7481 767628.0094 18.1161 18.3552 PRESSURE: 64440 -403.158 -91.7568 -105.766 -42.9621 220.111 88.4326 -107.138 67.6669 563.3 GPRESSURE: 64440 -332.46 -23.0449 -138.875 -42.3337 195.103 13.9991 -202.881 11.7748 574.624 PRESSAVG: 64440 -0.335015 49.8281 -122.396 51.6057 -60.867 32.7445 -128.354 10.5478 103.933 GPRESSAVG: 64440 -8.56451 43.2168 -116.544 58.8336 -54.4699 32.7625 -115.149 -0.0266905 104.601 TIMING: 64440 CPU: 202.241, 0.00309813/step Wall: 202.241, 0.00309813/step, 0.37484 hours remaining, 234.898438 MB of memory in use. ENERGY: 64440 3975.4440 20397.4223 15000.1000 257.5728 -203098.1330 3071.7109 115.6355 0.0000 51986.0566 -108294.1911 298.7646 -160280.2477 -107923.6304 298.2112 126.7507 145.7559 766509.7367 14.2438 13.8554 PRESSURE: 64480 -181.035 209.486 -79.0834 302.583 -185.122 62.7959 -111.828 17.5611 132.894 GPRESSURE: 64480 -187.551 86.1111 -109.783 346.467 -85.4179 104.949 -12.4278 -72.2396 120.296 PRESSAVG: 64480 -80.5324 -71.3144 48.9477 6.62111 75.7038 10.3433 41.9291 -20.0969 -33.6083 GPRESSAVG: 64480 -80.03 -58.4988 32.0955 -7.16556 74.6236 6.43831 30.5379 -13.5586 -32.6466 TIMING: 64480 CPU: 202.365, 0.00308162/step Wall: 202.365, 0.00308162/step, 0.372808 hours remaining, 234.898438 MB of memory in use. ENERGY: 64480 3992.5225 20488.1295 14928.9451 248.5402 -202621.7717 2610.5537 113.8739 0.0000 51928.5235 -108310.6833 298.4339 -160239.2068 -107955.3781 298.0911 -77.7545 -50.8910 765632.2208 -12.8123 -12.6843 PRESSURE: 64520 -128.477 4.32355 209.397 100.911 33.1505 101.734 66.4933 18.71 -389.892 GPRESSURE: 64520 -140.907 48.4788 159.034 214.139 -37.6491 16.2006 99.482 -44.8869 -217.945 PRESSAVG: 64520 -123.609 30.4951 140.341 119.769 72.102 0.491831 49.0594 -65.9552 58.5914 GPRESSAVG: 64520 -122.738 26.0295 148.565 134.387 74.0961 3.52333 51.3233 -66.7769 54.7002 TIMING: 64520 CPU: 202.488, 0.00309228/step Wall: 202.488, 0.00309228/step, 0.374062 hours remaining, 235.156250 MB of memory in use. ENERGY: 64520 3981.0133 20459.0998 14944.2978 246.9208 -202726.5074 2881.0269 119.0711 0.0000 51738.5832 -108356.4946 297.3423 -160095.0778 -107987.3715 297.9267 -161.7393 -132.1672 766208.8682 2.3614 2.0194 PRESSURE: 64560 -289.048 151.376 212.691 209.265 -12.9673 149.239 77.4469 52.2331 423.814 GPRESSURE: 64560 -223.844 133.536 226.918 61.0194 -58.7829 144.671 -29.5361 121.311 466.552 PRESSAVG: 64560 48.9798 -66.5451 118.549 12.2462 32.0021 -4.55373 -27.3972 -89.6422 58.7377 GPRESSAVG: 64560 46.6245 -73.6271 121.31 10.6964 31.4583 2.81351 -42.996 -92.9138 61.1259 TIMING: 64560 CPU: 202.611, 0.0030696/step Wall: 202.611, 0.0030696/step, 0.371285 hours remaining, 235.156250 MB of memory in use. ENERGY: 64560 3985.2664 20556.1753 14999.8391 243.6460 -203001.8312 2975.6575 119.4896 0.0000 51710.9123 -108410.8450 297.1833 -160121.7573 -108060.8126 297.9745 40.5995 61.3083 767053.6952 46.5732 46.4029 PRESSURE: 64600 249.729 -85.1377 247.53 -110.888 92.1796 -26.6041 158.604 -91.1686 29.1035 GPRESSURE: 64600 186.58 34.8424 71.6056 -93.622 213.449 -60.0521 285.393 -50.344 41.4939 PRESSAVG: 64600 -55.6602 -32.4429 132.038 -14.318 9.61513 -24.4934 19.7084 -95.6406 14.4102 GPRESSAVG: 64600 -50.4649 -25.1275 124.893 -30.007 6.79615 -21.6327 40.8389 -92.545 9.83396 TIMING: 64600 CPU: 202.734, 0.00306552/step Wall: 202.734, 0.00306552/step, 0.370758 hours remaining, 235.156250 MB of memory in use. ENERGY: 64600 3956.3759 20597.4318 14899.0304 234.3458 -202933.0334 2981.8420 112.4564 0.0000 51837.4146 -108314.1365 297.9103 -160151.5511 -107957.3823 298.2303 123.6706 147.1745 767237.9277 -10.5450 -11.2783 PRESSURE: 64640 -133.268 199.851 -114.759 84.5747 151.89 100.791 -124.623 66.4826 153.849 GPRESSURE: 64640 81.1912 125.965 -32.3801 67.1672 65.6275 60.6121 -79.193 76.6907 100.846 PRESSAVG: 64640 -23.7743 21.1475 54.8362 -63.477 97.569 5.63726 2.16102 -43.6265 -60.99 GPRESSAVG: 64640 -27.7763 22.3118 57.0971 -52.398 94.7166 -0.150072 -10.18 -46.2922 -53.6357 TIMING: 64640 CPU: 202.857, 0.00307816/step Wall: 202.857, 0.00307816/step, 0.372252 hours remaining, 235.156250 MB of memory in use. ENERGY: 64640 4003.1260 20698.7262 14934.5685 266.2594 -202960.4718 2993.5987 112.6027 0.0000 51627.6439 -108323.9462 296.7048 -159951.5902 -107956.4442 297.8808 57.4905 82.5550 768092.8398 4.2683 4.4348 PRESSURE: 64680 290.384 -81.1765 -90.408 -195.279 -315.57 -73.0874 -97.3455 -8.27288 196.847 GPRESSURE: 64680 157.033 -129.325 -44.5284 -72.8587 -199.927 -132.715 -224.857 79.5908 290.92 PRESSAVG: 64680 -13.4895 37.0352 -167.195 -82.1676 52.8258 -40.7293 -179.583 -26.5443 -28.444 GPRESSAVG: 64680 -9.7178 34.9201 -161.176 -89.7739 53.0819 -48.8397 -169.361 -17.3145 -33.7135 TIMING: 64680 CPU: 202.98, 0.00308929/step Wall: 202.98, 0.00308929/step, 0.373564 hours remaining, 235.156250 MB of memory in use. ENERGY: 64680 4014.1953 20702.4072 14969.3190 260.3445 -203122.6773 3023.6220 120.4549 0.0000 51725.6585 -108306.6759 297.2681 -160032.3345 -107947.3246 297.9992 57.2205 82.6751 767302.5072 3.6308 3.2168 PRESSURE: 64720 -436.693 108.237 -498.646 20.9867 1.76648 -315.164 -398.217 -150.278 -140.975 GPRESSURE: 64720 -292.735 162.69 -490.678 24.4422 -63.5 -396.161 -369.16 -103.401 -141.707 PRESSAVG: 64720 -33.5456 39.8093 -85.7127 -55.9417 107.025 -179.214 -32.9631 -52.9626 -40.7207 GPRESSAVG: 64720 -41.5104 35.6647 -92.7214 -46.3289 114.17 -171.389 -40.2306 -64.6139 -40.0208 TIMING: 64720 CPU: 203.103, 0.00307208/step Wall: 203.103, 0.00307208/step, 0.371449 hours remaining, 235.156250 MB of memory in use. ENERGY: 64720 4042.6452 20532.9944 14863.6803 261.8970 -202834.0216 2826.5689 110.6446 0.0000 51942.0744 -108253.5168 298.5118 -160195.5912 -107893.1404 298.5194 -191.9672 -165.9804 767339.0958 10.9196 10.8795 PRESSURE: 64760 -149.525 -127.452 164.399 -158.366 -251.255 -77.5211 275.378 84.779 -110.275 GPRESSURE: 64760 -263.339 -49.939 138.764 -96.8 -120.792 -125.581 367.385 163.231 -56.8091 PRESSAVG: 64760 -96.0701 83.911 -228.021 22.1408 45.069 -36.8491 -105.506 129.21 46.3187 GPRESSAVG: 64760 -88.2154 82.7573 -222.894 25.9273 41.6299 -35.7248 -98.579 135.112 42.7443 TIMING: 64760 CPU: 203.226, 0.00306263/step Wall: 203.226, 0.00306263/step, 0.370272 hours remaining, 235.156250 MB of memory in use. ENERGY: 64760 3967.2593 20681.7524 15000.9476 260.6690 -202784.7867 2788.3628 102.2238 0.0000 51866.9654 -108116.6064 298.0802 -159983.5718 -107755.4305 298.0453 -170.3517 -146.9801 766793.4222 -1.5608 -1.2804 PRESSURE: 64800 14.5349 -240.167 9.14095 -219.472 97.6668 -115.252 72.1652 22.0576 -247.962 GPRESSURE: 64800 83.29 -299.912 45.1483 -198.196 119.196 -60.1058 65.8176 93.4401 -229.733 PRESSAVG: 64800 -20.6615 74.6868 -66.6606 70.687 -29.4457 -204.461 19.8852 -53.7917 -28.2979 GPRESSAVG: 64800 -28.8773 73.5986 -63.5419 65.9552 -30.2468 -209.523 11.3379 -54.6745 -19.6704 TIMING: 64800 CPU: 203.35, 0.00309692/step Wall: 203.35, 0.00309692/step, 0.374384 hours remaining, 235.156250 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: 64800 4026.1749 20482.9840 14995.3240 247.6256 -202828.1988 2778.8183 102.2217 0.0000 52078.6064 -108116.4438 299.2965 -160195.0503 -107763.3175 298.5337 -45.2533 -9.0823 766021.9106 -26.1350 -26.2648 PRESSURE: 64840 -247.594 -64.5839 -134.697 3.00453 -73.8216 94.2284 -171.044 119.525 39.1829 GPRESSURE: 64840 -217.058 -108.915 -81.6058 41.5444 -43.9574 80.0287 -79.9262 107.531 70.8932 PRESSAVG: 64840 49.6577 -94.3907 -123.62 -48.0284 -11.6181 -111.829 -114.75 -32.7997 13.9136 GPRESSAVG: 64840 58.6347 -87.7321 -119.523 -47.3321 -15.3282 -107.943 -113.252 -23.2137 8.74394 TIMING: 64840 CPU: 203.473, 0.0030733/step Wall: 203.473, 0.00307329/step, 0.371493 hours remaining, 235.156250 MB of memory in use. ENERGY: 64840 3979.8560 20506.7195 14934.6182 261.9341 -202610.5964 2762.7319 111.9167 0.0000 51947.0317 -108105.7883 298.5403 -160052.8200 -107751.9773 299.0581 -94.0777 -63.3740 766332.9711 17.3177 17.3502 PRESSURE: 64880 232.101 50.6607 337.029 122.811 46.6246 30.3303 246.859 -17.5216 61.5849 GPRESSURE: 64880 188.238 129.883 299.323 4.17473 63.1216 61.5535 223.12 -26.4713 171.012 PRESSAVG: 64880 -77.8039 37.3084 35.5582 114.963 41.696 77.3035 -33.5929 61.3141 -2.46371 GPRESSAVG: 64880 -84.7081 38.1973 26.8044 105.472 44.7701 79.6811 -30.6297 48.6446 -0.0555889 TIMING: 64880 CPU: 203.596, 0.003081/step Wall: 203.596, 0.003081/step, 0.37239 hours remaining, 235.156250 MB of memory in use. ENERGY: 64880 4045.7392 20562.5024 14956.7350 225.1426 -203059.4587 3077.3433 124.5270 0.0000 51831.4447 -108236.0245 297.8760 -160067.4692 -107870.3585 298.0236 113.4369 140.7904 764954.3912 -12.8572 -13.3312 PRESSURE: 64920 -183.801 169.028 -97.0491 182.757 -192.552 -42.1685 -180.307 -125.588 -580.51 GPRESSURE: 64920 -83.1549 144.316 -96.8418 284.094 -189.271 20.1353 -77.5563 -210.57 -605.789 PRESSAVG: 64920 64.9256 69.4456 116.389 102.525 -22.132 74.1742 27.7748 15.279 7.5041 GPRESSAVG: 64920 66.549 63.0829 121.071 106.839 -20.1576 77.8483 28.9919 10.7555 3.53232 TIMING: 64920 CPU: 203.718, 0.00305895/step Wall: 203.718, 0.00305895/step, 0.369691 hours remaining, 235.156250 MB of memory in use. ENERGY: 64920 3970.8043 20598.9058 14984.9393 251.4706 -202923.2979 2950.2707 119.0433 0.0000 51867.8019 -108180.0620 298.0850 -160047.8639 -107813.0515 298.5016 -318.9540 -292.7383 766106.4948 16.7659 16.6412 PRESSURE: 64960 -13.0813 150.981 -127.392 172.798 -308.017 -42.7953 -183.069 -155.996 -156.951 GPRESSURE: 64960 -109.807 98.1026 -128.376 136.899 -229.353 -155.365 -121.872 -145.873 -57.8195 PRESSAVG: 64960 25.4193 -3.86568 2.26635 20.9109 46.2923 13.0695 -64.5255 -93.891 -42.3042 GPRESSAVG: 64960 24.9224 -11.8434 -1.99564 31.442 44.3304 4.45142 -60.2072 -84.5422 -39.3179 TIMING: 64960 CPU: 203.842, 0.00309449/step Wall: 203.842, 0.00309449/step, 0.373952 hours remaining, 235.156250 MB of memory in use. ENERGY: 64960 3972.3664 20541.6142 14929.2968 243.8035 -202798.9025 2815.5203 115.5672 0.0000 52022.1896 -108158.5445 298.9722 -160180.7341 -107788.4629 298.1447 -159.3497 -132.3266 766322.6720 9.8025 9.9783 PRESSURE: 65000 -96.9478 -123.114 -137.419 -133.707 288.461 70.0703 -174.231 -35.2657 329.226 GPRESSURE: 65000 -1.38052 -133.994 -64.0686 -120.238 226.026 65.5477 -148.905 19.9461 379.233 PRESSAVG: 65000 -207.833 38.5934 95.9608 38.6401 18.0905 49.6079 49.4893 -67.6728 70.8812 GPRESSAVG: 65000 -207.54 49.8693 102.395 28.2962 16.4098 47.1009 30.1678 -62.6481 72.4456 TIMING: 65000 CPU: 203.967, 0.00313401/step Wall: 203.967, 0.003134/step, 0.378692 hours remaining, 235.156250 MB of memory in use. ENERGY: 65000 4009.3108 20590.9791 15000.1835 238.4396 -203058.3275 3165.8036 119.3794 0.0000 51827.7902 -108106.4414 297.8550 -159934.2315 -107755.4877 297.9135 173.5797 201.2929 765913.1001 -39.6204 -39.5617 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 737.922 145.503 -20.1774 86.7768 228.051 92.3567 23.9538 -52.5245 571.064 GPRESSURE: 65040 716.054 70.0646 -50.287 38.2503 303.814 128.775 23.9928 -87.5337 605.538 PRESSAVG: 65040 0.374419 -68.3181 -59.0066 -97.2139 90.4324 113.745 -57.3218 -5.81656 52.2762 GPRESSAVG: 65040 -2.46768 -68.1946 -61.8282 -94.1288 96.7728 117.512 -43.8668 -16.6838 48.1518 TIMING: 65040 CPU: 204.12, 0.00381692/step Wall: 204.12, 0.00381692/step, 0.461169 hours remaining, 235.156250 MB of memory in use. ENERGY: 65040 3978.9185 20469.4421 14990.5696 249.6374 -203371.3273 3402.7554 110.9196 0.0000 52042.6145 -108126.4702 299.0896 -160169.0847 -107754.4218 299.0775 512.3458 541.8020 765024.2071 47.6943 47.4857 PRESSURE: 65080 177.343 23.8485 -455.613 -57.4754 466.572 301.519 -326.394 226.885 -9.95593 GPRESSURE: 65080 273.407 70.5203 -404.528 -107.149 400.02 374.78 -334.806 68.895 32.5037 PRESSAVG: 65080 -6.17304 -54.0074 -113.601 -127.224 53.1446 -14.8432 -28.5334 -132.448 -21.5764 GPRESSAVG: 65080 -5.99383 -43.6731 -111.9 -128.364 54.3352 -13.7242 -33.362 -137.409 -22.5149 TIMING: 65080 CPU: 204.243, 0.00307233/step Wall: 204.243, 0.00307233/step, 0.371172 hours remaining, 235.156250 MB of memory in use. ENERGY: 65080 3934.6238 20451.4513 14954.6423 260.5599 -203038.2052 3025.1848 106.4100 0.0000 52234.4053 -108070.9278 300.1918 -160305.3331 -107705.9786 299.0296 211.3197 235.3104 765014.7724 8.4651 8.6088 PRESSURE: 65120 478.316 125.5 -319.995 69.6342 510.875 29.1675 -221.627 105.746 233.296 GPRESSURE: 65120 399.178 36.9986 -333.557 -2.75086 586.785 -53.1128 -241.416 97.4509 321.005 PRESSAVG: 65120 -27.7618 19.6163 -112.226 -53.7451 120.443 39.7979 10.6908 45.5846 11.8227 GPRESSAVG: 65120 -23.9571 -1.62705 -117.585 -45.3624 114.063 42.5348 11.831 55.8164 14.6986 TIMING: 65120 CPU: 204.366, 0.00307076/step Wall: 204.366, 0.00307077/step, 0.370949 hours remaining, 235.156250 MB of memory in use. ENERGY: 65120 3978.7314 20602.7448 15005.8254 283.9478 -203335.5559 3204.4316 111.0482 0.0000 52163.4873 -107985.3394 299.7843 -160148.8266 -107610.2055 298.9880 407.4957 435.6558 763814.7427 34.8348 34.9347 PRESSURE: 65160 244.771 -22.8404 28.9434 -0.296987 -19.5514 -29.0846 109.501 65.6734 592.178 GPRESSURE: 65160 183.96 -43.4995 16.6932 -44.0584 8.25759 6.95501 128.052 46.6909 708.742 PRESSAVG: 65160 -3.07861 45.0424 -224.817 30.8934 -63.5706 -21.5986 -141.695 70.7543 -0.740198 GPRESSAVG: 65160 -3.21902 57.4308 -216.557 26.722 -61.851 -33.0143 -135.372 67.8636 -1.41332 TIMING: 65160 CPU: 204.488, 0.00306258/step Wall: 204.488, 0.00306258/step, 0.369925 hours remaining, 235.156250 MB of memory in use. ENERGY: 65160 3952.6072 20694.2536 14955.6388 252.6436 -203073.1790 3178.8405 116.7332 0.0000 51828.3314 -108094.1307 297.8581 -159922.4621 -107733.3054 299.2686 272.4660 300.3197 765137.4059 -22.4631 -22.1611 PRESSURE: 65200 -10.6947 -29.4102 -46.3517 61.8652 18.646 30.5999 -22.69 107.584 211.28 GPRESSURE: 65200 42.6296 -102.578 24.5067 94.5196 19.2302 44.4796 36.9282 125.147 243.497 PRESSAVG: 65200 107.93 27.1603 -29.8431 88.6548 -96.2695 1.87043 24.6206 93.215 30.3325 GPRESSAVG: 65200 102.666 28.7769 -36.5476 88.8876 -93.2113 9.47857 23.3126 95.2338 31.619 TIMING: 65200 CPU: 204.611, 0.00307945/step Wall: 204.611, 0.00307945/step, 0.371929 hours remaining, 235.156250 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: 65200 4035.0094 20593.1651 14955.6384 238.1466 -203185.4339 3299.9805 108.0889 0.0000 51873.9937 -108081.4112 298.1206 -159955.4049 -107715.9616 298.1646 73.0772 101.7855 766520.1510 13.9976 13.6913 PRESSURE: 65240 81.001 -248.106 49.5457 -185.295 -76.5959 -38.7653 40.5481 27.8346 -60.4492 GPRESSURE: 65240 78.0699 -207.169 -12.9505 -112.274 24.4658 -37.7272 -9.07459 65.8356 -88.3327 PRESSAVG: 65240 56.8309 -18.5344 16.145 70.8275 -0.746185 -55.3943 17.0447 30.3268 -16.5225 GPRESSAVG: 65240 59.1373 -27.1905 13.994 72.6152 -1.23967 -58.2184 17.4813 23.4982 -18.29 TIMING: 65240 CPU: 204.735, 0.00307852/step Wall: 204.735, 0.00307852/step, 0.371783 hours remaining, 235.156250 MB of memory in use. ENERGY: 65240 4020.5184 20615.8996 15008.1444 237.8682 -203471.6447 3294.3640 112.0802 0.0000 52118.7358 -108064.0341 299.5271 -160182.7699 -107694.6296 298.9466 -18.6814 4.7343 766384.7106 13.1874 13.2025 PRESSURE: 65280 -126.174 -33.3983 -192.097 -15.2571 -148.355 -29.2883 -164.858 -68.0578 96.5262 GPRESSURE: 65280 -96.317 -113.568 -188.328 86.0077 -184.584 7.75629 -88.421 -101.756 171.067 PRESSAVG: 65280 -33.782 -7.33115 -15.2827 31.3954 29.9227 1.15116 -18.1301 1.9894 -34.1756 GPRESSAVG: 65280 -29.9005 -9.07835 -17.4391 35.1675 26.3059 3.94491 -17.9673 -0.587322 -34.7917 TIMING: 65280 CPU: 204.858, 0.00308396/step Wall: 204.858, 0.00308396/step, 0.372405 hours remaining, 235.156250 MB of memory in use. ENERGY: 65280 4027.9744 20538.0892 15046.3325 240.9652 -203321.6511 2953.2123 121.1561 0.0000 52320.9949 -108072.9264 300.6895 -160393.9213 -107706.3856 299.3636 -59.3340 -36.6111 766365.7564 -12.6783 -12.7954 PRESSURE: 65320 -140.006 80.4784 297.193 51.7858 96.6341 -85.4248 264.051 -136.894 355.987 GPRESSURE: 65320 -72.9543 46.0919 294.365 37.4661 161.033 -133.874 241.577 -79.7512 291.943 PRESSAVG: 65320 -76.401 -9.29348 58.3875 -15.0793 111.143 -5.36386 61.6941 -43.6891 26.2832 GPRESSAVG: 65320 -82.2117 -10.1882 57.3565 -10.9423 116.205 -11.3224 56.0216 -35.9214 27.8074 TIMING: 65320 CPU: 204.982, 0.00310104/step Wall: 204.982, 0.00310104/step, 0.374433 hours remaining, 235.156250 MB of memory in use. ENERGY: 65320 4077.7008 20647.9018 14968.9616 252.1554 -203139.8483 3160.2925 110.3847 0.0000 51873.4934 -108048.9583 298.1177 -159922.4517 -107690.8406 299.3615 104.2051 126.6739 766325.7576 20.3416 20.6002 PRESSURE: 65360 -50.7028 -45.1323 1.54819 -128.682 -193.466 -200.797 -56.5716 -237.538 195.124 GPRESSURE: 65360 -29.6727 -4.67087 37.0032 -134.351 -151.31 -144.486 -126.974 -271.442 224.546 PRESSAVG: 65360 -92.7285 99.7365 31.7494 39.518 88.3273 35.9159 -26.0019 -11.8146 -10.9537 GPRESSAVG: 65360 -85.9939 101.029 40.5521 35.5553 81.4464 42.9116 -23.8248 -13.0712 -9.41216 TIMING: 65360 CPU: 205.105, 0.00306888/step Wall: 205.105, 0.00306888/step, 0.370516 hours remaining, 235.156250 MB of memory in use. ENERGY: 65360 4050.8421 20443.9714 14981.8813 228.4474 -203661.0415 3445.1694 104.6663 0.0000 52199.3854 -108206.6783 299.9906 -160406.0636 -107846.0600 299.3863 -16.3482 14.5209 766278.7374 -5.1183 -4.6532 PRESSURE: 65400 -41.9717 -187.037 -144.767 -290.578 -63.4917 94.5288 -207.284 35.884 -146.858 GPRESSURE: 65400 -76.3791 -169.384 -94.954 -232.95 -9.59176 72.043 -180.092 34.3764 -98.1172 PRESSAVG: 65400 -51.7366 7.08032 31.2605 -92.2789 20.9355 27.383 -27.1225 -22.9508 84.978 GPRESSAVG: 65400 -58.8714 15.7584 22.8735 -92.228 28.0289 23.452 -25.9072 -24.9158 85.1124 TIMING: 65400 CPU: 205.227, 0.00306595/step Wall: 205.227, 0.00306595/step, 0.370129 hours remaining, 235.156250 MB of memory in use. ENERGY: 65400 4039.3437 20458.7120 14978.1758 243.0728 -203057.7298 3138.8123 115.0126 0.0000 51838.1191 -108246.4815 297.9144 -160084.6005 -107880.2040 298.7544 -84.1073 -61.3627 767277.2206 18.0590 18.0900 PRESSURE: 65440 -116.034 8.50526 87.5856 -38.7571 355.214 98.7814 36.8913 65.351 93.7442 GPRESSURE: 65440 -85.1782 54.056 100.465 -18.6106 351.719 119.035 63.0606 197.069 155.164 PRESSAVG: 65440 -131.798 100.265 0.526862 17.5736 72.9527 -20.621 -51.1352 -78.3105 14.4387 GPRESSAVG: 65440 -125.577 101.578 8.76578 4.62516 66.7546 -8.85648 -48.4577 -71.6583 12.7932 TIMING: 65440 CPU: 205.351, 0.00308512/step Wall: 205.351, 0.00308512/step, 0.372408 hours remaining, 235.156250 MB of memory in use. ENERGY: 65440 4022.6592 20446.4393 14941.0552 248.5769 -202997.6078 3108.7600 111.2909 0.0000 51981.7491 -108137.0772 298.7398 -160118.8264 -107767.7145 298.2167 110.9748 140.5684 767831.1879 -14.8020 -15.3431 PRESSURE: 65480 148.577 -43.0021 46.7412 -11.2705 107.913 -161.679 -47.2638 -139.241 112.317 GPRESSURE: 65480 251.612 53.1277 68.6674 -35.8302 141.832 -206.487 -7.93052 -171.439 61.091 PRESSAVG: 65480 -66.0979 -24.1366 91.9231 -21.838 93.382 49.4247 9.70358 51.4461 3.83546 GPRESSAVG: 65480 -68.415 -26.1612 85.0368 -15.8335 93.1225 36.2938 10.1339 40.1755 6.93531 TIMING: 65480 CPU: 205.474, 0.00308578/step Wall: 205.474, 0.00308578/step, 0.372454 hours remaining, 235.156250 MB of memory in use. ENERGY: 65480 4035.6348 20674.4131 14922.9880 256.3620 -202899.5919 2949.9900 112.4686 0.0000 51862.6549 -108085.0806 298.0554 -159947.7355 -107730.6213 298.7427 122.9358 151.5116 768309.1231 10.3732 10.5476 PRESSURE: 65520 -188.808 -268.116 -44.3542 -253.827 -270.215 26.5856 -67.7549 93.7713 -58.1315 GPRESSURE: 65520 -98.1939 -240.144 14.7842 -278.876 -175.173 -18.4232 7.56789 -67.9676 -163.816 PRESSAVG: 65520 -27.3585 -32.7174 54.0376 -4.08156 70.7878 20.39 -10.4471 69.9951 -58.168 GPRESSAVG: 65520 -20.0992 -42.5376 53.0222 5.32976 67.7489 19.8944 -11.2963 70.0991 -61.58 TIMING: 65520 CPU: 205.599, 0.00312001/step Wall: 205.599, 0.00312002/step, 0.376551 hours remaining, 235.156250 MB of memory in use. ENERGY: 65520 3973.8936 20571.5636 14949.4433 247.9509 -203064.1413 3114.4643 114.4477 0.0000 52080.2109 -108012.1670 299.3057 -160092.3779 -107649.1067 298.7768 -172.3848 -145.7275 767799.9170 -4.9129 -4.6434 PRESSURE: 65560 -280.822 -114.32 -153.038 -157.562 -31.0927 -17.8796 -52.1841 37.2822 158.555 GPRESSURE: 65560 -298.254 -187.213 -158.885 -9.82198 -16.1418 -19.7085 -108.379 4.01857 246.88 PRESSAVG: 65560 -60.4768 -17.9051 -65.5411 -36.5839 88.1213 -84.5199 -28.0922 -18.1234 -29.7223 GPRESSAVG: 65560 -71.0996 -16.2064 -66.0733 -38.5385 94.8286 -78.7311 -30.2183 -16.0216 -24.61 TIMING: 65560 CPU: 205.722, 0.00307374/step Wall: 205.722, 0.00307374/step, 0.370932 hours remaining, 235.156250 MB of memory in use. ENERGY: 65560 3966.7324 20478.6913 15022.6242 243.9747 -202901.0472 3047.7258 105.3778 0.0000 51958.7132 -108077.2079 298.6074 -160035.9211 -107721.2021 298.8669 -51.1197 -22.5053 767348.8906 -0.6926 -0.2937 PRESSURE: 65600 227.591 190.936 -83.1771 144.244 377.793 -47.6995 -2.57243 -0.938928 202.164 GPRESSURE: 65600 261.16 89.585 -76.4951 105.548 497.013 -90.1332 -101.761 44.6575 110.997 PRESSAVG: 65600 -68.98 31.2851 -108.178 -15.3212 19.2262 -34.0324 -13.1486 7.9317 -14.5106 GPRESSAVG: 65600 -67.6121 36.1084 -105.45 -22.5647 15.482 -31.3714 -12.7168 9.34754 -15.5148 TIMING: 65600 CPU: 205.846, 0.00309538/step Wall: 205.846, 0.00309539/step, 0.37351 hours remaining, 235.156250 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: 65600 3962.0911 20584.7692 14962.4245 237.3649 -203431.5040 3429.9866 102.2272 0.0000 52068.4853 -108084.1552 299.2383 -160152.6404 -107724.9458 299.1564 269.1826 289.7232 765416.7591 -21.4215 -22.5483 PRESSURE: 65640 -71.9413 45.9706 1.67293 46.4288 346.29 75.9279 75.4514 98.4321 59.6198 GPRESSURE: 65640 -22.1345 186.111 -72.113 116.18 284.852 2.7529 108.684 22.556 154.476 PRESSAVG: 65640 -131.807 75.9873 -107.929 57.7142 63.2735 3.89522 -27.886 50.3119 -2.11155 GPRESSAVG: 65640 -125.915 78.9898 -102.283 59.575 62.8343 2.37902 -24.0052 53.2561 -6.53738 TIMING: 65640 CPU: 205.969, 0.00307289/step Wall: 205.969, 0.00307289/step, 0.370762 hours remaining, 235.156250 MB of memory in use. ENERGY: 65640 3964.4875 20456.0747 14919.5635 230.5174 -203208.1206 3254.7576 109.4385 0.0000 52155.8901 -108117.3913 299.7406 -160273.2814 -107753.8587 299.0595 111.3227 139.0645 765377.0485 -23.5482 -23.2059 PRESSURE: 65680 45.3336 -122.058 -3.28556 -93.1894 134.178 -34.5184 21.4092 -73.8626 250.986 GPRESSURE: 65680 75.8735 -208.749 -13.0873 -202.805 214.029 -33.9157 -59.0019 -77.8674 226.859 PRESSAVG: 65680 -30.642 7.87986 -50.0491 22.8812 84.8461 85.2083 -12.2859 66.1793 -28.0885 GPRESSAVG: 65680 -33.37 3.16092 -52.77 19.7753 82.2433 82.7482 -16.7235 66.696 -21.4426 TIMING: 65680 CPU: 206.093, 0.00310336/step Wall: 206.093, 0.00310336/step, 0.374403 hours remaining, 235.156250 MB of memory in use. ENERGY: 65680 3977.0483 20477.9841 14902.5384 245.2582 -203039.0465 3211.7810 106.9126 0.0000 51967.6558 -108149.8681 298.6588 -160117.5239 -107792.4785 298.8482 143.4991 172.2540 766217.7245 8.7052 9.1436 PRESSURE: 65720 254.567 -168.513 -234.956 -149.944 393.691 -101.236 -202.795 -178.905 25.7757 GPRESSURE: 65720 317.536 1.40086 -253.501 -110.709 338.467 -85.4606 -183.824 -61.0784 100.771 PRESSAVG: 65720 26.3769 -106.019 -158.731 -79.4308 14.3638 -13.3745 -118.363 -64.2035 -3.04063 GPRESSAVG: 65720 24.0391 -101.887 -164.284 -66.4775 25.6633 -6.97208 -113.06 -71.996 -12.407 TIMING: 65720 CPU: 206.215, 0.00306135/step Wall: 206.215, 0.00306135/step, 0.369301 hours remaining, 235.156250 MB of memory in use. ENERGY: 65720 4012.7459 20555.3802 14958.6980 239.1333 -203007.5894 3111.7922 110.6600 0.0000 51919.3277 -108099.8521 298.3811 -160019.1798 -107742.2121 298.8863 224.6779 252.2580 766190.0629 12.5667 12.4318 PRESSURE: 65760 -9.69401 -132.931 75.8048 -117.671 -355.167 49.9029 144.229 -43.6936 -281.189 GPRESSURE: 65760 -26.3429 -215.79 -42.8227 -260.845 -238.94 34.1343 177.284 -109.931 -305.212 PRESSAVG: 65760 100.877 -58.9589 -19.3185 -44.0145 -57.1206 44.0861 25.4652 -53.4491 -39.125 GPRESSAVG: 65760 98.9433 -62.9981 -18.934 -52.4712 -66.8567 32.3664 17.347 -47.873 -29.1043 TIMING: 65760 CPU: 206.337, 0.00304954/step Wall: 206.337, 0.00304954/step, 0.367843 hours remaining, 235.156250 MB of memory in use. ENERGY: 65760 3908.5293 20489.7103 14877.8334 238.7161 -202824.3705 3094.5972 117.2377 0.0000 51966.1663 -108131.5802 298.6503 -160097.7466 -107759.5656 298.1957 -215.3499 -190.1650 768095.4564 1.5438 0.9941 PRESSURE: 65800 128.955 74.2379 -274.79 91.3895 151.61 -170.959 -195.817 -220.517 -503.134 GPRESSURE: 65800 76.7024 161.579 -242.659 226.186 221.117 -183.975 -138.4 -208.467 -448.6 PRESSAVG: 65800 67.2697 -53.2255 -117.764 -37.7986 -78.043 37.0036 -46.6559 -33.1313 -44.1594 GPRESSAVG: 65800 74.2653 -46.457 -110.13 -36.6801 -74.5518 42.7689 -42.2416 -32.4492 -53.5202 TIMING: 65800 CPU: 206.46, 0.00307987/step Wall: 206.46, 0.00307986/step, 0.371466 hours remaining, 235.156250 MB of memory in use. ENERGY: 65800 3999.2959 20525.3489 14906.3582 243.9369 -203086.8707 3050.8247 113.8294 0.0000 52220.2531 -108027.0236 300.1105 -160247.2768 -107660.4590 298.6346 -74.1897 -50.2600 768298.7210 -18.3109 -17.9356 PRESSURE: 65840 -131.732 11.983 23.7617 -26.2252 182.624 70.0959 56.6482 131.405 -330.91 GPRESSURE: 65840 -84.4521 -124.316 43.5289 -45.3577 206.864 -49.745 93.637 38.3697 -324.716 PRESSAVG: 65840 -11.6863 3.04022 -76.2102 -2.25709 41.0184 -16.1047 -18.7346 -11.1898 39.5438 GPRESSAVG: 65840 -17.7549 7.49751 -80.3738 1.5857 43.9562 -25.6537 -13.8496 -15.0249 42.7224 TIMING: 65840 CPU: 206.584, 0.00308251/step Wall: 206.584, 0.00308251/step, 0.371751 hours remaining, 235.156250 MB of memory in use. ENERGY: 65840 4006.8483 20552.6558 14967.5078 226.2361 -203014.4545 3076.1955 117.9415 0.0000 51944.4816 -108122.5878 298.5256 -160067.0695 -107763.5263 299.2972 -93.3396 -67.4347 766174.8875 22.9587 22.9746 PRESSURE: 65880 -390.4 -67.8815 194.863 -139.836 -128.151 -83.199 208.811 19.222 -337.763 GPRESSURE: 65880 -393.8 34.3608 225.497 -132.935 -127.035 -28.1041 195.268 122.22 -258.207 PRESSAVG: 65880 -55.8992 33.3456 -5.75814 -29.7233 32.9382 -78.9335 13.3426 11.7121 -14.1091 GPRESSAVG: 65880 -61.0849 27.6696 -6.8093 -31.7268 35.8242 -58.2284 16.7411 12.8548 -12.0594 TIMING: 65880 CPU: 206.706, 0.00306473/step Wall: 206.706, 0.00306473/step, 0.369572 hours remaining, 235.156250 MB of memory in use. ENERGY: 65880 3968.1531 20527.2449 14994.5946 239.8265 -202451.5537 2515.6385 122.2636 0.0000 52013.4997 -108070.3328 298.9223 -160083.8325 -107709.2336 298.8109 -285.4378 -259.6807 767755.3135 -12.3567 -12.4400 PRESSURE: 65920 -384.762 145.443 -119.042 76.472 -470.118 -32.6469 -148.215 78.8775 173.383 GPRESSURE: 65920 -220.879 79.3782 -118.608 19.2369 -462.498 -106.242 3.19042 -53.1765 87.487 PRESSAVG: 65920 -208.808 61.9085 37.6209 -11.8792 101.785 -175.893 30.4204 -51.1234 -68.6404 GPRESSAVG: 65920 -195.786 56.3847 32.1656 -12.9286 91.0075 -186.937 22.4543 -55.1719 -72.5776 TIMING: 65920 CPU: 206.83, 0.00310244/step Wall: 206.83, 0.00310244/step, 0.374085 hours remaining, 235.156250 MB of memory in use. ENERGY: 65920 3976.0179 20541.1747 14986.0761 265.0627 -202926.8992 2860.5556 119.2152 0.0000 52163.8295 -108014.9676 299.7862 -160178.7971 -107652.3243 299.0125 -227.1657 -198.6300 767493.5969 -58.5544 -59.1186 PRESSURE: 65960 98.5866 -23.6982 164.592 -88.8749 -219.628 -87.1768 170.897 -29.3219 202.632 GPRESSURE: 65960 51.8671 71.1759 186.228 -97.6416 -165.829 -85.0173 96.4774 58.9025 280.609 PRESSAVG: 65960 28.6223 37.2516 64.0012 -27.5319 -21.6288 -83.525 57.3416 13.509 74.3003 GPRESSAVG: 65960 18.5803 40.6055 72.4825 -34.388 -17.5326 -82.8444 45.3846 23.509 80.5643 TIMING: 65960 CPU: 206.955, 0.00310312/step Wall: 206.955, 0.00310313/step, 0.374134 hours remaining, 235.156250 MB of memory in use. ENERGY: 65960 4001.5576 20497.8759 14975.7564 259.3737 -202767.5946 2819.7187 116.4668 0.0000 52182.8906 -107913.9549 299.8958 -160096.8455 -107549.4898 298.9470 27.1969 55.5491 767009.2722 27.0979 27.2040 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 -120.487 172.261 -249.251 102.682 -339.466 -122.486 -237.596 -151.023 191.296 GPRESSURE: 66000 -49.6283 256.784 -239.343 -4.12255 -276.19 -131.436 -245.359 -228.317 151.437 PRESSAVG: 66000 3.55631 8.7934 -20.5939 -59.2675 -146.936 -43.7364 -21.0185 -36.0709 -26.8633 GPRESSAVG: 66000 5.84712 12.9005 -24.0475 -59.1952 -141.352 -49.1446 3.67227 -38.8511 -34.7581 TIMING: 66000 CPU: 207.119, 0.00411362/step Wall: 207.119, 0.00411362/step, 0.495919 hours remaining, 235.156250 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: 66000 4032.4989 20562.6684 14983.2852 260.7227 -202665.7660 2725.1767 109.6089 0.0000 52011.5982 -107980.2070 298.9114 -159991.8052 -107622.1392 299.1640 -89.5527 -58.1268 766666.5064 -56.7477 -56.7542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 PRESSURE: 66040 -286.144 -173.352 -182.057 -250.208 -332.939 241.989 -159.828 176.438 445.905 GPRESSURE: 66040 -169.785 -186.469 -166.758 -138.263 -301.494 256.23 -149.947 210.813 377.123 PRESSAVG: 66040 -38.2626 61.6954 -146.042 -15.4613 11.23 -28.1862 -130.718 -69.6274 9.51883 GPRESSAVG: 66040 -35.3712 54.3437 -150.537 -13.5055 4.43298 -27.4288 -138.974 -70.4604 13.8743 TIMING: 66040 CPU: 207.246, 0.00317275/step Wall: 207.246, 0.00317275/step, 0.382458 hours remaining, 235.156250 MB of memory in use. ENERGY: 66040 3945.5555 20647.2721 14948.6612 265.4873 -203006.3974 3009.1216 114.4316 0.0000 52050.0774 -108025.7908 299.1325 -160075.8681 -107667.6740 299.7968 -57.7260 -31.3854 765510.2327 -5.8379 -5.6880 PRESSURE: 66080 -235.766 226.602 -228.969 159.722 -313.539 193.63 -189.784 113.352 -330.265 GPRESSURE: 66080 -132.06 167.802 -275.358 102.168 -261.558 61.7443 -238.398 180.044 -398.899 PRESSAVG: 66080 10.9569 126.479 -145.782 61.7106 -21.5209 119.737 -110.613 45.2965 3.07764 GPRESSAVG: 66080 9.35425 134.47 -138.988 61.0411 -22.2704 121.05 -112.491 48.7823 4.8313 TIMING: 66080 CPU: 207.369, 0.00307931/step Wall: 207.369, 0.00307931/step, 0.37116 hours remaining, 235.156250 MB of memory in use. ENERGY: 66080 3970.1599 20559.5374 15007.1414 238.7022 -202554.0680 2659.6070 113.9827 0.0000 51927.8420 -108077.0954 298.4300 -160004.9374 -107717.7726 299.1095 -293.1899 -264.1724 767481.9356 -2.4955 -2.6949 PRESSURE: 66120 -4.49201 128.352 -9.52538 79.9861 36.6379 -252.639 -25.4691 -250.969 -32.4502 GPRESSURE: 66120 -9.65202 65.6236 -49.4803 48.0396 84.4219 -258.829 54.9754 -168.942 10.6565 PRESSAVG: 66120 -96.7512 -49.7348 -37.9948 -111.458 -38.874 31.4 -18.5918 -16.2233 26.2439 GPRESSAVG: 66120 -101.622 -54.1803 -41.9682 -108.329 -35.7398 25.5453 -23.0588 -25.7884 28.8696 TIMING: 66120 CPU: 207.492, 0.00308184/step Wall: 207.492, 0.00308184/step, 0.37143 hours remaining, 235.156250 MB of memory in use. ENERGY: 66120 3968.2404 20371.4563 14972.9281 255.7894 -202960.8201 3032.4999 102.7739 0.0000 52019.5739 -108237.5581 298.9572 -160257.1320 -107873.0759 298.6798 -0.1015 28.4755 766363.3169 -36.4604 -36.1640 PRESSURE: 66160 -158.626 -102.62 -43.0584 -121.287 -485.736 267.517 -58.595 274.647 -271.97 GPRESSURE: 66160 -223.787 -83.8446 -52.2313 -176.096 -370.119 309.224 97.7181 276.606 -244.525 PRESSAVG: 66160 -9.01829 -57.5361 -92.7676 -90.4718 37.2802 65.5886 -110.894 87.142 -106.381 GPRESSAVG: 66160 -1.17797 -55.4809 -97.6869 -92.8417 32.446 79.797 -108.824 100.189 -110.718 TIMING: 66160 CPU: 207.616, 0.00308268/step Wall: 207.616, 0.00308268/step, 0.371497 hours remaining, 235.156250 MB of memory in use. ENERGY: 66160 4015.6907 20660.0050 14930.3380 263.2469 -202683.3366 2669.7643 105.0370 0.0000 51884.3362 -108154.9185 298.1800 -160039.2547 -107785.3303 298.9868 -305.4439 -279.4772 768082.9796 -26.0396 -26.4833 PRESSURE: 66200 41.6765 290.661 128.92 307.688 17.8888 -6.11138 105.46 -115.149 183.337 GPRESSURE: 66200 126.549 259.585 89.474 289.75 52.5834 0.658187 59.5508 -104.226 163.674 PRESSAVG: 66200 -7.89832 24.7434 77.4442 20.4003 -43.2865 -2.4645 45.4576 -47.4324 50.1542 GPRESSAVG: 66200 -14.9516 21.8354 87.0608 15.6534 -33.3755 -16.1212 45.1344 -51.6363 49.3705 TIMING: 66200 CPU: 207.739, 0.00307821/step Wall: 207.739, 0.00307821/step, 0.370924 hours remaining, 235.156250 MB of memory in use. ENERGY: 66200 3959.1288 20549.7615 14935.4456 230.3469 -203004.4087 3073.4573 106.6648 0.0000 51971.6470 -108177.9568 298.6818 -160149.6038 -107822.3189 298.8347 80.9675 114.2687 766261.4521 -0.3435 0.3478 PRESSURE: 66240 252.538 -2.47541 -192.388 27.9986 383.865 -117.895 -128.301 -158.631 248.663 GPRESSURE: 66240 236.25 -50.0434 -108.434 16.5409 396.915 -22.4312 -167.826 -145.624 326.193 PRESSAVG: 66240 100.478 17.2219 2.14621 52.2023 53.7371 16.6467 19.9411 -76.7234 6.03784 GPRESSAVG: 66240 107.322 29.9388 6.35489 59.8843 42.8961 37.4629 15.8462 -86.7806 8.53517 TIMING: 66240 CPU: 207.862, 0.00308042/step Wall: 207.862, 0.00308043/step, 0.371157 hours remaining, 235.156250 MB of memory in use. ENERGY: 66240 3957.7130 20402.5424 14979.4984 241.1178 -203398.1962 3396.4985 108.1983 0.0000 52032.9231 -108279.7048 299.0339 -160312.6279 -107907.9762 299.3177 295.0219 319.7858 764843.9944 53.4178 52.9179 PRESSURE: 66280 330.472 133.45 -242.181 141.366 -217.215 -115.058 -125.298 -51.8705 -181.582 GPRESSURE: 66280 333.827 -26.1275 -199.173 102.602 -62.1823 -205.884 4.08657 -39.7102 -248.693 PRESSAVG: 66280 6.68536 37.8527 -30.854 56.6916 -69.8267 -83.0321 60.1486 -72.646 70.4828 GPRESSAVG: 66280 0.0277426 24.3877 -36.9137 47.0118 -59.9109 -96.9555 60.8774 -67.0515 68.907 TIMING: 66280 CPU: 207.986, 0.00309349/step Wall: 207.986, 0.00309349/step, 0.372697 hours remaining, 235.156250 MB of memory in use. ENERGY: 66280 4039.3037 20612.7263 14930.9151 257.1854 -203072.9853 3089.6560 115.4115 0.0000 51828.7283 -108199.0590 297.8604 -160027.7873 -107838.5741 299.2072 -22.7749 7.6505 764984.5059 2.4472 3.0079 PRESSURE: 66320 -118.492 -35.8235 6.91621 -70.1061 440.915 -360.79 146.816 -252.684 189.314 GPRESSURE: 66320 -36.9852 82.5435 -53.2857 -88.2725 340.931 -208.717 168.366 -176.579 261.307 PRESSAVG: 66320 -11.5344 69.1578 -124.691 51.3398 -12.6943 -194.326 2.29787 -98.6736 49.1929 GPRESSAVG: 66320 -6.15739 78.8653 -127.62 61.039 -18.1458 -195.026 4.52134 -101.083 48.4496 TIMING: 66320 CPU: 208.108, 0.00305915/step Wall: 208.108, 0.00305915/step, 0.368526 hours remaining, 235.156250 MB of memory in use. ENERGY: 66320 3974.4722 20572.4588 15005.3940 247.5479 -203203.7363 3180.0269 116.1240 0.0000 51928.8399 -108178.8725 298.4358 -160107.7125 -107828.8643 299.5911 170.5790 188.4176 766133.0942 8.3214 8.0488 PRESSURE: 66360 -28.1806 175.948 -98.8636 112.487 -559.323 107.136 37.703 203.391 103.239 GPRESSURE: 66360 -61.6975 102.616 -64.2769 51.2815 -323.534 -33.7438 -25.9738 175.592 -4.62654 PRESSAVG: 66360 7.63669 10.8253 -187.948 -36.9844 -61.6857 -130.426 -39.4295 -25.8987 -21.4428 GPRESSAVG: 66360 3.38722 9.5607 -182.036 -43.6014 -56.3069 -128.136 -40.0434 -19.7811 -20.8208 TIMING: 66360 CPU: 208.231, 0.00307012/step Wall: 208.231, 0.00307012/step, 0.369813 hours remaining, 235.156250 MB of memory in use. ENERGY: 66360 3978.6476 20457.8691 14952.7839 256.6021 -203130.4394 3177.6496 116.1206 0.0000 52069.1900 -108121.5764 299.2424 -160190.7664 -107762.6814 299.4785 -161.4215 -129.9526 766432.3576 -25.1639 -24.5802 PRESSURE: 66400 -123.826 -107.345 -145.087 -149.442 257.863 2.14703 -53.9474 34.1626 -286.839 GPRESSURE: 66400 -93.2973 -136.461 -169.048 -93.486 174.25 35.3703 -49.5187 136.697 -169.724 PRESSAVG: 66400 -18.5972 12.2292 -127.418 -48.5595 4.54445 -31.8331 -17.0919 31.5453 -58.3205 GPRESSAVG: 66400 -11.8998 19.2456 -129.572 -43.3958 -7.18042 -29.898 -23.7408 24.6782 -55.2084 TIMING: 66400 CPU: 208.354, 0.00308531/step Wall: 208.354, 0.00308531/step, 0.371609 hours remaining, 235.156250 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: 66400 3990.5754 20486.2086 14963.1300 249.9111 -203052.7785 3242.4322 127.2399 0.0000 51950.6151 -108042.6662 298.5609 -159993.2813 -107689.9359 299.2393 -50.9339 -29.5904 766649.0830 -24.1244 -24.7628 PRESSURE: 66440 -162.164 152.099 -4.89594 168.748 -333.911 111.735 43.0797 60.0618 25.8913 GPRESSURE: 66440 -75.3917 181.093 -32.1175 202.624 -165.317 92.7397 152.121 114.276 -123.649 PRESSAVG: 66440 43.0386 46.7596 -111.457 32.9551 85.6444 62.9096 -40.7442 52.8646 12.9742 GPRESSAVG: 66440 37.3895 42.9611 -104.634 19.7339 99.9467 58.5746 -37.3703 55.5388 4.20832 TIMING: 66440 CPU: 208.478, 0.00308259/step Wall: 208.478, 0.00308259/step, 0.371247 hours remaining, 235.156250 MB of memory in use. ENERGY: 66440 4026.9348 20545.1117 14949.4542 243.4654 -202893.3502 3142.2122 123.1919 0.0000 51951.1978 -107911.7822 298.5642 -159862.9800 -107547.3637 298.9895 -156.7282 -121.4524 767521.0772 47.2191 47.1815 PRESSURE: 66480 14.5955 -142.406 227.844 -133.027 -5.76299 168.175 254.89 46.9243 -199.571 GPRESSURE: 66480 117.021 -161.861 78.5569 -166.588 -139.843 213.273 368.443 -44.7291 -118.862 PRESSAVG: 66480 46.6446 -28.4354 -21.9351 -7.0399 -27.051 62.451 7.0113 -28.6262 2.96855 GPRESSAVG: 66480 45.0899 -29.471 -30.344 5.8141 -39.1142 66.9323 14.8424 -31.4669 14.9956 TIMING: 66480 CPU: 208.601, 0.00307564/step Wall: 208.601, 0.00307563/step, 0.370374 hours remaining, 235.156250 MB of memory in use. ENERGY: 66480 4037.6941 20595.3718 14893.1162 222.8513 -203213.2365 3228.4683 119.4453 0.0000 52163.1315 -107953.1581 299.7822 -160116.2896 -107595.9440 299.3138 -63.5794 -47.2280 768003.8925 7.5207 6.9904 PRESSURE: 66520 -54.5776 245.898 -152.784 241.563 79.9937 78.8274 -132.305 -8.23996 330.027 GPRESSURE: 66520 -73.572 323.683 -171.571 216.956 236.061 94.1246 -85.8688 -33.698 292.836 PRESSAVG: 66520 7.83149 -22.7362 -102.889 -30.4524 -6.34709 183.027 -71.1896 63.1866 8.11713 GPRESSAVG: 66520 11.8864 -31.7579 -102.772 -35.6201 -0.683161 186.394 -63.7073 66.8872 -1.43052 TIMING: 66520 CPU: 208.723, 0.00305825/step Wall: 208.723, 0.00305826/step, 0.368248 hours remaining, 235.156250 MB of memory in use. ENERGY: 66520 4058.0409 20594.9855 14966.3578 266.6759 -203220.4788 3321.4502 111.5725 0.0000 51961.9297 -107939.4663 298.6259 -159901.3960 -107576.6522 298.8810 118.4811 151.7748 767137.7779 3.2005 3.2576 PRESSURE: 66560 218.332 -62.4517 -19.7136 -72.2736 -71.7808 -239.272 -38.908 -214.599 -281.598 GPRESSURE: 66560 253.676 -93.3818 -52.2442 -99.6759 -106.136 -256.511 -32.6273 -142.563 -206.698 PRESSAVG: 66560 126.319 0.427365 -65.1751 -5.89821 -47.0406 42.3084 -62.9549 14.9097 27.3191 GPRESSAVG: 66560 121.262 2.16732 -58.9889 -2.81616 -50.7933 33.0048 -75.8308 10.7368 35.1955 TIMING: 66560 CPU: 208.846, 0.00307548/step Wall: 208.846, 0.00307548/step, 0.370288 hours remaining, 235.156250 MB of memory in use. ENERGY: 66560 4001.6131 20440.9222 14981.2861 249.7843 -203028.4143 3280.5929 112.5764 0.0000 52023.8401 -107937.7991 298.9817 -159961.6392 -107578.4273 298.9233 -45.0158 -19.7193 767193.4953 35.5325 35.2215 PRESSURE: 66600 114.777 110.988 -125.164 107.099 18.3852 -52.3707 -165.99 16.1714 -397.446 GPRESSURE: 66600 101.614 63.6931 -136.674 136.273 80.1673 83.447 -89.6334 -27.7271 -352.705 PRESSAVG: 66600 -46.8997 -29.0602 55.5317 -32.6538 19.2872 41.0232 21.1068 92.9101 -10.4152 GPRESSAVG: 66600 -36.6178 -24.9445 62.6424 -38.4497 15.5618 43.6458 25.1955 96.0953 -17.2515 TIMING: 66600 CPU: 208.969, 0.00306447/step Wall: 208.969, 0.00306447/step, 0.368928 hours remaining, 235.156250 MB of memory in use. ENERGY: 66600 4083.9833 20426.5781 14972.6008 242.8835 -203400.6471 3443.1464 117.9717 0.0000 52148.5674 -107964.9158 299.6985 -160113.4831 -107598.9663 299.2841 -88.0948 -56.9743 766548.3498 -12.6759 -12.7692 PRESSURE: 66640 -342.737 -44.0236 32.8242 2.61606 63.6616 -51.1697 -54.9206 -8.55867 -11.6297 GPRESSURE: 66640 -270.817 -62.6993 -18.1193 -19.1477 -3.81211 -165.454 -84.7714 60.1213 36.0974 PRESSAVG: 66640 -52.7542 -29.5258 -61.901 -10.9837 -24.3156 -64.3847 -127.018 -15.8795 68.3584 GPRESSAVG: 66640 -53.2513 -31.5808 -66.9259 -1.86911 -21.4972 -67.6098 -132.432 -18.6072 66.3361 TIMING: 66640 CPU: 209.092, 0.00309236/step Wall: 209.092, 0.00309236/step, 0.372251 hours remaining, 235.156250 MB of memory in use. ENERGY: 66640 3933.5721 20632.4215 14937.2665 251.8948 -202760.1317 2956.8596 126.3008 0.0000 52092.9336 -107828.8828 299.3788 -159921.8164 -107461.6461 299.0711 -96.9016 -79.5107 767195.8087 -2.9038 -2.8041 PRESSURE: 66680 -154.335 -112.414 173.618 -44.2181 -298.295 -226.334 123.88 -107.917 -241.028 GPRESSURE: 66680 -100.788 -38.1376 153.318 -73.0321 -289.271 -284.785 -3.91669 -115.71 -206.652 PRESSAVG: 66680 -16.457 -44.2869 71.5826 12.6982 54.6743 -98.0548 -9.30032 -9.09259 -27.0706 GPRESSAVG: 66680 -25.6955 -47.7955 60.6428 2.98589 56.9579 -96.6096 -3.01394 -2.78932 -20.6449 TIMING: 66680 CPU: 209.215, 0.00307356/step Wall: 209.215, 0.00307355/step, 0.369953 hours remaining, 235.156250 MB of memory in use. ENERGY: 66680 3994.8546 20596.1141 14968.8224 254.0334 -202600.5177 2641.0949 125.9047 0.0000 52215.4383 -107804.2553 300.0828 -160019.6936 -107429.5202 299.4450 -231.2193 -198.9035 767933.5135 3.7156 3.5392 PRESSURE: 66720 -188.923 -65.8741 35.0093 16.0873 6.85896 71.1943 52.9421 139.46 75.8795 GPRESSURE: 66720 -167.916 -92.3776 23.5412 -102.328 89.8042 114.822 32.3473 43.5333 58.5064 PRESSAVG: 66720 -107.797 -58.1017 -53.0088 19.642 -27.7344 -167.4 -58.324 -63.146 -2.25478 GPRESSAVG: 66720 -108.929 -60.9767 -46.7777 22.8611 -20.9096 -168.754 -62.3383 -55.6669 -6.62421 TIMING: 66720 CPU: 209.339, 0.00309576/step Wall: 209.339, 0.00309576/step, 0.372593 hours remaining, 235.156250 MB of memory in use. ENERGY: 66720 4021.1330 20585.5593 14999.0583 250.6735 -202534.3146 2756.7079 121.0520 0.0000 52070.5773 -107729.5534 299.2503 -159800.1307 -107354.8792 299.8176 -35.3949 -6.5350 767548.2331 -45.9286 -45.4877 PRESSURE: 66760 -64.0689 -120.605 -118.673 -61.8384 -136.695 170.7 -35.5499 204.077 349.524 GPRESSURE: 66760 -3.53479 -5.63091 -105.186 10.1727 -103.649 149.344 -32.7656 238.481 323.048 PRESSAVG: 66760 -12.0104 -131.953 -53.4471 -57.1382 -27.1099 79.5493 3.5517 116.316 -71.3112 GPRESSAVG: 66760 -9.8167 -129.69 -58.0349 -50.6153 -32.4561 86.873 1.09281 98.8822 -69.9887 TIMING: 66760 CPU: 209.463, 0.00309427/step Wall: 209.463, 0.00309427/step, 0.372378 hours remaining, 235.156250 MB of memory in use. ENERGY: 66760 4003.8109 20589.8655 15030.3519 257.0517 -202401.7905 2613.3377 115.7768 0.0000 52052.4487 -107739.1474 299.1461 -159791.5962 -107379.5834 298.9919 49.5867 71.9547 767415.2795 -36.8105 -37.4205 PRESSURE: 66800 371 -56.1467 178.371 -59.6116 -101.505 39.1814 259.26 29.6029 133.932 GPRESSURE: 66800 395.055 -23.3979 178.115 -26.692 -63.9075 12.1945 236.608 22.0655 146.199 PRESSAVG: 66800 100.647 79.3849 -76.7939 104.932 -133.734 -11.9355 5.30067 13.6193 61.8528 GPRESSAVG: 66800 105.513 87.4687 -85.7926 102.091 -139.752 -9.73942 13.7675 23.7485 64.0977 TIMING: 66800 CPU: 209.586, 0.00308617/step Wall: 209.586, 0.00308616/step, 0.371368 hours remaining, 235.156250 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: 66800 4006.0555 20496.7823 14953.7427 244.4666 -202704.9246 2982.1544 114.4601 0.0000 52181.3312 -107725.9319 299.8868 -159907.2630 -107361.2109 299.0311 134.4756 159.1156 767281.8481 9.5884 9.9529 PRESSURE: 66840 273.305 -85.7106 -85.4101 -124.19 379.028 163.43 -3.97722 113.559 379.875 GPRESSURE: 66840 341.538 -63.4527 -186.25 -130.455 396.587 143.141 -31.9257 156.513 355.412 PRESSAVG: 66840 14.9262 52.6574 -80.7302 32.5539 -161.499 37.6763 -1.26315 0.161347 -20.5424 GPRESSAVG: 66840 8.59981 46.9956 -66.772 29.8449 -152.723 31.1241 -8.05456 -9.2099 -23.7089 TIMING: 66840 CPU: 209.71, 0.00308861/step Wall: 209.71, 0.00308861/step, 0.371629 hours remaining, 235.156250 MB of memory in use. ENERGY: 66840 4055.1908 20553.6648 14940.9274 244.1002 -203001.0845 3288.5223 115.5150 0.0000 52014.0040 -107789.1600 298.9252 -159803.1640 -107436.0133 299.2345 344.0692 364.5123 766421.0874 -55.7052 -55.9442 PRESSURE: 66880 97.7923 -146.343 44.025 -209.597 171.264 4.93779 80.8629 -20.0263 186.551 GPRESSURE: 66880 79.9064 -132.357 5.09101 -135.448 325.366 190.275 123.979 -69.6673 154.066 PRESSAVG: 66880 5.31803 79.4305 -142.86 24.293 2.0189 -32.0701 -81.0271 -84.9043 5.24497 GPRESSAVG: 66880 11.9202 87.3428 -147.502 24.8528 -0.85873 -22.0916 -74.0532 -70.3302 0.469322 TIMING: 66880 CPU: 209.833, 0.00307904/step Wall: 209.833, 0.00307903/step, 0.370442 hours remaining, 235.156250 MB of memory in use. ENERGY: 66880 4040.5297 20475.3231 14928.3712 253.3377 -203018.2715 3247.9159 121.2688 0.0000 52218.6010 -107732.9241 300.1010 -159951.5251 -107370.6361 299.2400 151.8691 186.4462 766241.9777 4.1940 3.8436 PRESSURE: 66920 -208.971 29.5654 190.369 -29.7277 31.344 227.966 135.123 207.442 -17.4401 GPRESSURE: 66920 -136.173 -39.8945 225.151 79.6158 -20.5753 208.163 210.91 206.048 31.5708 PRESSAVG: 66920 37.0471 23.05 56.6826 -39.3883 73.5461 111.158 39.1683 98.9824 -44.8859 GPRESSAVG: 66920 30.1813 15.8133 57.1969 -43.5692 75.5204 100.508 42.3163 90.2718 -37.9298 TIMING: 66920 CPU: 209.956, 0.00306998/step Wall: 209.956, 0.00306999/step, 0.36932 hours remaining, 235.156250 MB of memory in use. ENERGY: 66920 4068.4468 20520.2096 14965.7343 262.7663 -202591.3110 3007.1044 121.6254 0.0000 51870.4368 -107774.9873 298.1001 -159645.4241 -107414.7782 299.3310 -65.0225 -41.7257 767290.2440 21.9024 22.5906 PRESSURE: 66960 24.7989 59.1873 58.1464 -0.154085 -437.603 -11.1095 25.4143 -68.2214 -440.845 GPRESSURE: 66960 -59.6759 49.9577 11.7194 -24.2299 -314.582 13.2927 74.647 -52.136 -397.79 PRESSAVG: 66960 -100.072 58.5254 74.6534 0.216185 69.8585 -42.7923 19.06 -77.7282 -55.341 GPRESSAVG: 66960 -93.1253 61.9416 72.6472 1.47575 60.5888 -42.8897 17.6567 -73.3675 -55.2655 TIMING: 66960 CPU: 210.078, 0.00306596/step Wall: 210.078, 0.00306596/step, 0.368801 hours remaining, 235.156250 MB of memory in use. ENERGY: 66960 4052.8507 20614.2276 14888.4953 271.1386 -202368.3623 2642.1890 104.2351 0.0000 52001.6206 -107793.6054 298.8540 -159795.2261 -107422.4496 299.5575 -284.5496 -257.3492 767589.2192 -28.5182 -29.2673 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: 67000 -264.76 209.112 -186.326 168.81 -103.49 195.182 -153.159 190.1 -254.384 GPRESSURE: 67000 -126.322 174.022 -189.991 236.493 -160.56 138.641 -254.77 238.059 -260.308 PRESSAVG: 67000 113.399 133.136 -80.4339 78.8135 -88.1477 40.1652 -69.0609 1.59443 35.0748 GPRESSAVG: 67000 111.903 124.216 -70.1492 79.959 -86.7216 40.8904 -72.897 -11.4122 35.1403 TIMING: 67000 CPU: 210.243, 0.00411081/step Wall: 210.243, 0.00411081/step, 0.494439 hours remaining, 235.210938 MB of memory in use. ENERGY: 67000 4044.6549 20544.8407 14855.3865 242.0940 -202399.1154 2639.5256 118.2884 0.0000 52043.9852 -107910.3401 299.0975 -159954.3253 -107547.5479 299.6584 -207.5445 -182.3966 767363.3660 20.1088 20.1074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 PRESSURE: 67040 -53.7172 92.9052 74.647 82.3091 -77.9599 -67.0004 107.094 -80.3906 222.832 GPRESSURE: 67040 -151.678 203.856 97.4507 54.3712 112.208 -33.7979 38.6306 7.32117 203.668 PRESSAVG: 67040 66.0594 13.8046 -31.7116 -12.7069 7.26348 37.6882 0.998081 40.2984 -13.7894 GPRESSAVG: 67040 66.0145 25.7289 -39.344 -4.30776 12.4506 45.0091 -2.66977 45.8799 -19.81 TIMING: 67040 CPU: 210.369, 0.00314665/step Wall: 210.369, 0.00314665/step, 0.378437 hours remaining, 235.210938 MB of memory in use. ENERGY: 67040 3995.7238 20698.0518 14803.5692 240.4301 -202791.9037 2942.6870 122.4918 0.0000 52149.2366 -107839.7135 299.7024 -159988.9501 -107478.5538 299.7922 30.3849 54.7327 767305.0818 19.8445 19.5517 PRESSURE: 67080 218.891 59.1072 65.1092 101.499 58.2445 236.729 94.2102 258.004 379.525 GPRESSURE: 67080 264.791 77.6663 96.7464 99.1109 67.4656 146.014 165.631 217.771 382.719 PRESSAVG: 67080 86.1421 -12.8454 -36.917 3.36847 -35.3745 67.8735 -7.11706 64.0498 -2.34946 GPRESSAVG: 67080 86.6919 -21.2398 -37.9063 -3.97472 -41.9282 63.1351 -4.70558 70.495 1.9938 TIMING: 67080 CPU: 210.492, 0.00308609/step Wall: 210.492, 0.00308609/step, 0.371119 hours remaining, 235.210938 MB of memory in use. ENERGY: 67080 3999.0570 20660.9655 14892.2736 232.2319 -202859.5373 3022.8474 111.9304 0.0000 52034.8530 -107905.3785 299.0450 -159940.2315 -107541.4929 298.6611 218.8869 238.3251 767168.3068 16.1394 15.5858 PRESSURE: 67120 -286.68 -262.451 -82.3445 -177.148 1.03791 -301.541 -58.7222 -228.292 217.934 GPRESSURE: 67120 -203.448 -249.553 -198.903 -254.438 -14.8193 -227.412 104.073 -171.868 216.005 PRESSAVG: 67120 -57.1692 -16.902 -54.7451 48.2654 106.574 -92.9182 -30.96 -37.8207 -25.5646 GPRESSAVG: 67120 -62.5565 -12.6623 -61.238 53.0195 107.269 -91.3547 -18.3283 -40.1608 -20.3529 TIMING: 67120 CPU: 210.615, 0.0030707/step Wall: 210.615, 0.0030707/step, 0.369235 hours remaining, 235.210938 MB of memory in use. ENERGY: 67120 4049.4164 20686.2612 14928.2155 237.8106 -202571.6402 2924.4222 119.8987 0.0000 51663.4877 -107962.1279 296.9108 -159625.6156 -107606.1083 298.4350 -22.5694 -0.7541 766055.6249 7.9469 8.1198 PRESSURE: 67160 -305.821 -174.914 6.13951 -66.023 303.833 -32.6082 -45.1544 69.1534 -295.512 GPRESSURE: 67160 -267.339 -93.2341 154.757 -86.2077 280.435 -50.3083 -187.1 -38.6203 -232.366 PRESSAVG: 67160 97.1104 5.19614 -56.3893 109.763 -6.95711 -133.586 -64.4307 -39.4736 -44.2535 GPRESSAVG: 67160 102.354 7.35024 -41.1172 108.01 -5.58193 -130.887 -80.0494 -44.2818 -48.5816 TIMING: 67160 CPU: 210.739, 0.00309998/step Wall: 210.739, 0.00309998/step, 0.372721 hours remaining, 235.210938 MB of memory in use. ENERGY: 67160 3955.9117 20647.2094 14902.8462 239.4957 -202496.1814 2598.7015 121.4084 0.0000 52131.5695 -107899.0391 299.6008 -160030.6086 -107544.7424 299.1861 -99.1670 -73.0899 766424.4938 15.2999 16.0636 PRESSURE: 67200 -76.4512 346.481 68.3453 412.89 22.6455 199.281 -17.4016 296.581 -131.696 GPRESSURE: 67200 4.92869 422.448 -5.70073 368.99 26.9164 241.447 -144.069 293.285 -132.119 PRESSAVG: 67200 -126.872 -34.6374 75.6225 51.9043 54.8889 119.286 7.70206 205.122 -45.3181 GPRESSAVG: 67200 -136.472 -37.4975 69.4958 48.5178 62.4919 114.822 2.5991 213.578 -45.2563 TIMING: 67200 CPU: 210.861, 0.00305456/step Wall: 210.861, 0.00305456/step, 0.367226 hours remaining, 235.210938 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: 67200 3955.0918 20467.1729 14972.0558 252.0037 -202370.5477 2802.0520 122.3433 0.0000 51867.0044 -107932.8238 298.0804 -159799.8282 -107575.9424 298.7492 -61.8339 -33.4246 766755.9830 -39.1003 -39.7454 PRESSURE: 67240 148.687 48.0428 -30.4283 65.1541 -198.847 -93.8614 -47.5986 -9.23821 -81.3335 GPRESSURE: 67240 132.445 2.69421 -17.4912 84.2426 -95.2672 -32.6981 -86.6217 -37.4861 -91.4704 PRESSAVG: 67240 -13.4026 37.7839 7.1157 76.8122 -31.3946 -37.3691 -63.8906 58.649 -18.0678 GPRESSAVG: 67240 -5.67874 37.6986 12.6011 82.4724 -35.4077 -28.0798 -59.2051 55.8014 -22.4093 TIMING: 67240 CPU: 210.986, 0.00312244/step Wall: 210.986, 0.00312244/step, 0.375352 hours remaining, 235.210938 MB of memory in use. ENERGY: 67240 3911.9757 20406.8929 14887.4645 252.7585 -202923.4047 3030.4597 120.4650 0.0000 52414.8970 -107898.4915 301.2291 -160313.3885 -107537.9227 299.5941 -43.8312 -18.0977 766360.6600 -20.9550 -21.1653 PRESSURE: 67280 180.102 -188.806 -58.9587 -223.435 54.3531 67.3092 26.7676 150.358 83.9284 GPRESSURE: 67280 188.23 -184.062 -169.295 -240.913 58.0721 -82.2619 95.7946 177.246 132.4 PRESSAVG: 67280 -36.2058 -40.7849 -124.906 -57.5824 -1.44598 -18.3466 -84.97 70.3996 36.5393 GPRESSAVG: 67280 -39.9795 -36.4609 -133.415 -61.0383 -5.03154 -33.1003 -68.6043 65.6777 43.3351 TIMING: 67280 CPU: 211.109, 0.00308421/step Wall: 211.109, 0.00308421/step, 0.370722 hours remaining, 235.210938 MB of memory in use. ENERGY: 67280 4020.6432 20573.5039 14968.9818 248.0932 -202692.6314 2866.3045 120.5043 0.0000 52016.9683 -107877.6322 298.9422 -159894.6006 -107523.7572 299.0246 106.1279 126.2342 766665.6971 -0.3708 -0.5586 PRESSURE: 67320 -191.771 55.2349 -148.06 15.9246 -130.641 84.7091 -26.2692 112.271 -225.469 GPRESSURE: 67320 -271.297 59.8156 -126.242 -43.1998 0.0886759 21.8804 -76.7108 176.011 -200.974 PRESSAVG: 67320 29.959 19.8457 -70.8345 -15.182 -93.7629 15.5684 30.3655 64.3568 32.3523 GPRESSAVG: 67320 34.6493 9.52836 -68.8504 -14.852 -93.9215 24.0023 16.8606 70.3984 28.6015 TIMING: 67320 CPU: 211.232, 0.0030711/step Wall: 211.232, 0.00307111/step, 0.369113 hours remaining, 235.210938 MB of memory in use. ENERGY: 67320 3982.3651 20537.0940 15010.7697 244.6348 -202564.3901 2876.7346 121.3301 0.0000 51888.4118 -107903.0500 298.2034 -159791.4618 -107548.4007 299.0394 -182.6269 -157.3940 766657.3460 -10.4839 -10.2236 PRESSURE: 67360 -373.418 23.4932 208.689 33.7883 -172.08 -80.4229 334.927 -139.908 -95.2647 GPRESSURE: 67360 -342.733 47.2778 110.229 -58.7113 -204.847 -135.865 185.473 -81.7272 -10.8434 PRESSAVG: 67360 -70.5105 -40.8775 1.19119 -58.2718 164.62 55.7088 130.587 49.6286 -7.42798 GPRESSAVG: 67360 -72.1373 -20.7701 -3.0966 -71.2026 164.367 51.8443 134.892 54.1368 -6.4233 TIMING: 67360 CPU: 211.355, 0.00307076/step Wall: 211.355, 0.00307076/step, 0.369038 hours remaining, 235.210938 MB of memory in use. ENERGY: 67360 3928.2685 20686.5667 14916.9704 247.5741 -202310.1563 2575.3724 131.9841 0.0000 51949.5140 -107873.9059 298.5546 -159823.4199 -107512.2574 299.0380 -213.5875 -186.1413 767629.8522 28.8938 28.6021 PRESSURE: 67400 -118.878 -205.96 163.071 -174.808 -318.486 188.165 213.003 63.7932 139.014 GPRESSURE: 67400 -59.4784 -212.18 156.639 -225.515 -245.331 128.029 171.899 133.522 89.8273 PRESSAVG: 67400 -7.86564 -84.8434 42.9071 -64.7052 22.9856 105.085 142.68 19.2178 41.1775 GPRESSAVG: 67400 -7.06747 -90.9474 50.1281 -61.038 21.0976 112.052 133.934 14.3653 41.4945 TIMING: 67400 CPU: 211.478, 0.00306769/step Wall: 211.478, 0.00306769/step, 0.368634 hours remaining, 235.210938 MB of memory in use. ENERGY: 67400 3949.6602 20536.2511 14850.9885 270.4578 -202564.2979 2814.7085 116.6186 0.0000 52225.2852 -107800.3281 300.1394 -160025.6133 -107431.6025 299.4242 -99.4499 -71.6606 766997.0803 18.7658 18.5082 PRESSURE: 67440 167.007 -160.745 -55.67 -87.6963 112.713 73.5845 -70.2014 -16.4679 336.348 GPRESSURE: 67440 203.944 -207.091 -114.13 9.75179 81.8361 132.148 -108.413 10.3631 385.114 PRESSAVG: 67440 59.1801 -133.08 -20.2683 -83.551 -111.216 153.144 -14.7583 29.6614 36.9634 GPRESSAVG: 67440 53.9741 -130.322 -23.1235 -80.4759 -107.924 154.337 -12.5079 20.0803 39.9367 TIMING: 67440 CPU: 211.601, 0.00307286/step Wall: 211.601, 0.00307287/step, 0.369222 hours remaining, 235.210938 MB of memory in use. ENERGY: 67440 3995.6418 20701.2177 14968.6659 255.9366 -202820.5163 3016.6259 112.4802 0.0000 52048.3506 -107721.5976 299.1226 -159769.9483 -107373.1619 299.7473 205.3560 223.6313 766839.7404 -5.0242 -4.6710 PRESSURE: 67480 313.509 148.427 -127.55 210.512 40.1348 -18.3629 -155.738 -0.519677 114.998 GPRESSURE: 67480 429.167 206.105 -82.9018 190.394 51.6867 43.0222 -66.2641 -28.8872 82.1507 PRESSAVG: 67480 95.5188 19.7369 -96.547 99.0213 34.9701 -14.7796 -120.077 -54.1544 24.8897 GPRESSAVG: 67480 100.689 7.3887 -95.1703 102.797 34.958 -17.4856 -106.629 -46.9881 18.7948 TIMING: 67480 CPU: 211.725, 0.00309269/step Wall: 211.725, 0.00309269/step, 0.371569 hours remaining, 235.210938 MB of memory in use. ENERGY: 67480 3959.3475 20558.7128 14931.7233 269.6051 -202627.3841 2987.0359 113.3104 0.0000 52086.6572 -107720.9919 299.3427 -159807.6491 -107367.1569 299.8992 156.2140 187.6680 767242.1062 51.7929 51.4806 PRESSURE: 67520 89.7734 308.969 29.0467 332.54 192.264 153.046 -26.3985 257.156 11.3763 GPRESSURE: 67520 73.1702 299.806 -46.3488 212.419 223.695 169.738 -156.267 308.345 71.3205 PRESSAVG: 67520 118.149 14.8301 -6.63664 59.3312 -11.6423 55.199 -47.5166 125.447 -58.6246 GPRESSAVG: 67520 111.828 14.3245 -8.87988 54.6133 -8.37362 54.1597 -53.1053 125.437 -54.4872 TIMING: 67520 CPU: 211.848, 0.00308415/step Wall: 211.848, 0.00308414/step, 0.370509 hours remaining, 235.210938 MB of memory in use. ENERGY: 67520 3922.4723 20585.5478 14874.1307 271.4515 -202947.0560 3245.9969 129.7354 0.0000 52127.8323 -107789.8892 299.5794 -159917.7215 -107416.5595 299.4745 97.8045 122.7287 766247.2063 15.9608 16.3225 PRESSURE: 67560 120.135 118.506 -114.15 111.472 396.679 -142.769 -221.695 37.9527 163.125 GPRESSURE: 67560 188.249 111.964 -49.8832 124.368 432.822 -168.237 -184.04 102.729 149.711 PRESSAVG: 67560 -36.478 48.2995 -104.789 60.1396 -19.4099 11.4514 -186.919 146.058 -4.15887 GPRESSAVG: 67560 -30.9624 49.8486 -99.343 59.1497 -20.1567 3.89577 -190.469 143.846 -11.0106 TIMING: 67560 CPU: 211.972, 0.00309864/step Wall: 211.972, 0.00309864/step, 0.372216 hours remaining, 235.210938 MB of memory in use. ENERGY: 67560 3911.3206 20625.1199 14952.6298 260.8306 -203077.5451 3211.6053 128.4106 0.0000 52095.7275 -107891.9007 299.3949 -159987.6282 -107518.5784 300.1731 226.6466 256.9274 764028.9859 -20.0156 -20.7099 PRESSURE: 67600 -20.5139 139.619 1.06862 117.075 153.636 196.025 -55.3316 410.065 245.101 GPRESSURE: 67600 64.2791 120.196 -36.1079 154.781 83.4245 139.265 -94.0159 337.914 307.786 PRESSAVG: 67600 -54.9435 94.1923 52.8597 73.752 148.501 -64.7581 -36.1907 142.35 22.5389 GPRESSAVG: 67600 -56.1684 98.6873 45.7981 78.5197 141.37 -54.9603 -27.7128 145.472 31.5974 TIMING: 67600 CPU: 212.097, 0.00312199/step Wall: 212.097, 0.00312199/step, 0.374985 hours remaining, 235.210938 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: 67600 3977.6224 20751.9126 14978.1916 259.0442 -203089.2868 2881.4535 125.2763 0.0000 52305.3443 -107810.4420 300.5995 -160115.7862 -107460.5120 299.8753 126.0745 151.8298 763911.6628 38.6988 38.9329 PRESSURE: 67640 -161.859 85.7672 -273.224 64.618 -209.079 -112.144 -251.678 15.1809 132.674 GPRESSURE: 67640 -168.753 31.5173 -213.079 -8.78161 -92.6065 -90.008 -154.104 60.9249 90.8866 PRESSAVG: 67640 -16.8037 62.4477 -83.0607 42.3889 59.2036 -43.9326 -101.826 132.406 21.8776 GPRESSAVG: 67640 -16.4612 55.0812 -79.9729 41.1516 64.7147 -43.416 -100.433 126.341 14.5402 TIMING: 67640 CPU: 212.221, 0.00310661/step Wall: 212.221, 0.00310661/step, 0.373104 hours remaining, 235.210938 MB of memory in use. ENERGY: 67640 4066.2422 20738.6071 14966.7661 264.7575 -202749.7485 2744.0633 126.3404 0.0000 52067.8102 -107775.1617 299.2344 -159842.9719 -107418.5728 300.2304 -79.4215 -56.8242 765223.6213 21.4258 20.9313 PRESSURE: 67680 317.683 1.10119 -299.837 -6.74754 -72.2556 -6.5811 -219.37 -19.3815 155.958 GPRESSURE: 67680 271.754 40.8324 -286.935 62.7125 -19.3191 -73.8847 -179.869 -42.1614 207.79 PRESSAVG: 67680 -1.39916 -12.7636 -18.505 -23.788 -18.9272 -34.3036 34.6961 39.5147 -43.5066 GPRESSAVG: 67680 -5.9835 -5.23277 -21.672 -21.1202 -19.4034 -46.0041 28.7887 47.9489 -39.2652 TIMING: 67680 CPU: 212.344, 0.00308133/step Wall: 212.344, 0.00308133/step, 0.370034 hours remaining, 235.210938 MB of memory in use. ENERGY: 67680 3961.5258 20583.2284 14925.2641 263.3882 -202716.1412 2719.8722 119.4612 0.0000 52303.0929 -107840.3085 300.5866 -160143.4014 -107478.8327 299.9802 133.7953 153.4084 765477.1132 -21.2777 -21.5507 PRESSURE: 67720 321.246 -23.5873 -14.464 11.148 -125.015 82.6173 84.9041 -46.3917 -122.499 GPRESSURE: 67720 398.168 75.02 -122.237 -71.66 -88.1924 170.999 -48.2564 -35.2987 -146.336 PRESSAVG: 67720 88.7477 31.8555 -136.965 42.7886 -32.3391 78.7818 -46.3157 0.0613211 32.1756 GPRESSAVG: 67720 93.2491 32.5648 -132.151 40.3794 -29.3214 86.0069 -42.2013 3.35648 23.2384 TIMING: 67720 CPU: 212.467, 0.00306757/step Wall: 212.467, 0.00306757/step, 0.368347 hours remaining, 235.210938 MB of memory in use. ENERGY: 67720 3960.7137 20482.7619 14921.8561 255.9200 -202846.1104 2949.7059 120.4094 0.0000 52247.6565 -107907.0867 300.2680 -160154.7432 -107537.3748 299.6283 24.5770 54.5464 766279.4847 29.5281 29.0554 PRESSURE: 67760 -6.93786 -196.435 -74.2862 -178.728 -31.9757 -17.9263 -5.1457 -202.769 272.347 GPRESSURE: 67760 0.736711 -49.235 -58.2607 -116.799 48.3391 50.9721 -12.1144 -189.389 257.047 PRESSAVG: 67760 -8.78569 -38.3254 -86.7812 -10.9581 -28.4201 202.935 -5.45514 28.8543 -41.3854 GPRESSAVG: 67760 -13.4317 -39.7554 -87.9642 -6.72581 -37.0148 208.894 -15.9554 25.8432 -26.804 TIMING: 67760 CPU: 212.59, 0.00308111/step Wall: 212.59, 0.0030811/step, 0.369938 hours remaining, 235.210938 MB of memory in use. ENERGY: 67760 3954.5491 20512.0778 14982.0090 279.4154 -203276.3893 3188.7852 117.0449 0.0000 52302.5072 -107940.0008 300.5832 -160242.5079 -107568.6794 299.7001 77.8112 102.0408 766133.0075 -26.1971 -25.7502 PRESSURE: 67800 341.099 -55.4719 20.8418 -70.2457 130.064 283.083 75.4154 121.965 240.575 GPRESSURE: 67800 399.025 -129.656 -7.21521 -157.021 188.577 294.227 36.7619 18.9147 189.236 PRESSAVG: 67800 -9.03463 1.03106 -90.3101 0.323012 70.7136 36.2901 -19.4332 -138.428 20.2069 GPRESSAVG: 67800 -4.23709 -1.22327 -89.5441 -2.93409 76.6721 22.9323 -17.0047 -132.908 9.3212 TIMING: 67800 CPU: 212.714, 0.00310155/step Wall: 212.714, 0.00310155/step, 0.372358 hours remaining, 235.210938 MB of memory in use. ENERGY: 67800 3950.8368 20550.8902 14998.2208 277.1067 -202736.3736 2882.9310 120.2919 0.0000 51993.0228 -107963.0734 298.8046 -159956.0962 -107590.3921 299.2120 237.2460 258.9461 766288.5856 27.2953 27.2521 PRESSURE: 67840 1.66755 -10.4854 9.27842 2.57568 12.6901 170.713 -24.8536 70.7696 386.909 GPRESSURE: 67840 -64.0742 -42.2446 -26.6564 126.13 84.3266 184.183 123.869 141.299 459.304 PRESSAVG: 67840 24.9924 4.60811 53.6211 2.40303 63.2758 184.629 64.9735 59.0295 37.5542 GPRESSAVG: 67840 23.6077 -1.1621 45.4214 4.46183 59.8619 193.569 64.9821 52.3601 43.0023 TIMING: 67840 CPU: 212.838, 0.00310022/step Wall: 212.838, 0.00310021/step, 0.372164 hours remaining, 235.210938 MB of memory in use. ENERGY: 67840 3943.9784 20590.5649 14951.1018 259.4425 -202566.8732 2780.4547 118.9158 0.0000 51929.1186 -107993.2965 298.4374 -159922.4151 -107618.8701 299.3188 133.7555 159.8520 765436.1607 41.9408 42.1573 PRESSURE: 67880 -586.011 -36.4159 86.151 -52.5215 -215.14 39.5749 17.3362 13.495 176.673 GPRESSURE: 67880 -515.854 28.394 92.1007 -23.3142 -290.467 1.65844 -71.0777 32.271 239.671 PRESSAVG: 67880 -104.508 18.9495 137.075 19.2448 144.502 79.7058 78.7784 15.5875 -4.84046 GPRESSAVG: 67880 -107.504 29.4811 143.09 19.1463 143.494 73.5589 77.3978 17.4667 -0.0743657 TIMING: 67880 CPU: 212.962, 0.00309897/step Wall: 212.962, 0.00309897/step, 0.37198 hours remaining, 235.210938 MB of memory in use. ENERGY: 67880 4054.0512 20630.8657 14907.6578 250.5158 -202455.5519 2500.2881 128.0126 0.0000 52102.6419 -107881.5189 299.4346 -159984.1608 -107515.0554 298.9675 -208.1594 -188.8834 766232.6900 11.7180 11.9721 PRESSURE: 67920 -19.3838 22.1033 -154.093 -29.0676 -31.0132 -168.197 -208.097 -72.8128 -205.952 GPRESSURE: 67920 -24.7507 -12.3161 -155.344 5.64859 37.8162 -180.998 -199.678 40.6833 -180.548 PRESSAVG: 67920 -9.09358 -69.4826 6.3589 -107.894 106.587 97.1816 -63.2816 138.023 27.9704 GPRESSAVG: 67920 -3.10978 -80.4125 4.9424 -106.067 105.236 106.348 -58.0426 137.739 21.9029 TIMING: 67920 CPU: 213.085, 0.00308071/step Wall: 213.085, 0.00308071/step, 0.369753 hours remaining, 235.210938 MB of memory in use. ENERGY: 67920 3972.0662 20606.2361 14825.1945 242.6528 -202828.8414 2896.3170 120.7864 0.0000 52155.7688 -108009.8195 299.7399 -160165.5883 -107640.0283 299.1101 -85.4496 -55.8274 764904.7585 41.8213 41.3430 PRESSURE: 67960 40.371 175.666 29.6593 116.15 350.887 97.4845 19.0229 209.232 -90.6309 GPRESSURE: 67960 155.928 211.319 6.24407 -39.0897 267.189 62.1487 -34.8206 176.853 -41.3671 PRESSAVG: 67960 -115.431 91.1747 74.9095 43.7167 30.9132 -18.3918 46.4398 85.1482 43.5452 GPRESSAVG: 67960 -115.999 104.121 73.3409 39.3592 35.4101 -29.4999 45.6241 82.8134 39.6668 TIMING: 67960 CPU: 213.209, 0.00309656/step Wall: 213.209, 0.00309656/step, 0.371622 hours remaining, 235.210938 MB of memory in use. ENERGY: 67960 4008.0221 20597.7115 14948.0574 253.4825 -202800.8344 2990.9227 116.7376 0.0000 51981.3177 -107904.5828 298.7373 -159885.9005 -107533.4631 299.4723 100.2090 127.2498 764914.1224 -13.6575 -13.6407 PRESSURE: 68000 -21.0057 -227.197 -189.439 -260.963 205.297 -85.9027 -217.346 42.5599 -178.956 GPRESSURE: 68000 53.5571 -254.675 -232.529 -178.056 251.971 -76.855 -10.7354 60.6354 -213.134 PRESSAVG: 68000 -0.775156 -10.9653 -22.6783 -71.3077 33.2675 -66.7108 -40.0806 54.7521 -63.9791 GPRESSAVG: 68000 -1.96839 -27.9197 -17.2076 -71.4881 28.3342 -65.2156 -48.1526 53.9532 -57.4548 TIMING: 68000 CPU: 213.335, 0.0031325/step Wall: 213.335, 0.0031325/step, 0.3759 hours remaining, 235.210938 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: 68000 4041.8085 20618.8996 14922.3466 254.1504 -202566.6902 2868.8652 127.1434 0.0000 51862.5743 -107870.9021 298.0549 -159733.4764 -107511.1624 299.3583 1.7787 30.7980 765461.7083 -10.4956 -10.3630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES PRESSURE: 68040 115.445 100.755 -187.046 88.0096 -120.999 220.48 -220.031 333.932 25.1833 GPRESSURE: 68040 105.577 84.7203 -138.854 148.863 -113.12 163.838 -124.61 323.323 105.232 PRESSAVG: 68040 86.6848 -29.362 30.4704 -44.4787 1.37699 21.9207 -1.45065 136.279 -7.07754 GPRESSAVG: 68040 87.2442 -23.7479 39.6085 -30.7024 3.07508 25.0676 4.91219 151.676 -9.97373 TIMING: 68040 CPU: 213.48, 0.00362961/step Wall: 213.48, 0.00362961/step, 0.435512 hours remaining, 235.210938 MB of memory in use. ENERGY: 68040 4027.2145 20564.6505 14886.4857 271.6155 -203141.6071 3141.2362 128.1152 0.0000 52152.4288 -107969.8608 299.7207 -160122.2895 -107611.1778 299.1526 6.5431 32.5632 764915.1824 26.9948 26.7818 PRESSURE: 68080 152.923 -177.936 -141.628 -126.367 10.4895 -228.862 -141.118 -161.789 47.2802 GPRESSURE: 68080 245.157 -156.929 -78.3492 -177.847 45.1422 -298.677 -251.745 -95.0279 -5.0197 PRESSAVG: 68080 10.0519 -53.6529 -94.8305 -45.8734 20.279 -33.845 -112.53 57.9809 -5.34117 GPRESSAVG: 68080 18.0263 -53.4063 -109.172 -54.4734 14.9044 -32.5441 -124.93 40.049 -8.21723 TIMING: 68080 CPU: 213.603, 0.00309205/step Wall: 213.603, 0.00309206/step, 0.370978 hours remaining, 235.210938 MB of memory in use. ENERGY: 68080 3921.6171 20584.9854 14903.6907 253.4465 -203025.0240 3108.6190 118.2558 0.0000 52182.4891 -107951.9205 299.8935 -160134.4096 -107585.7987 299.0734 70.2309 95.0933 764325.0236 8.3299 8.2378 PRESSURE: 68120 -292.235 -199.089 17.4752 -113.991 432.425 72.2597 67.5837 32.4563 -213.599 GPRESSURE: 68120 -228.399 -129.044 22.3098 -143.61 300.017 132.193 34.3776 56.2612 -51.603 PRESSAVG: 68120 -84.481 -91.918 13.4795 -11.9019 61.7125 7.0755 32.0546 20.6338 -3.08687 GPRESSAVG: 68120 -100.921 -73.0969 17.0635 -22.776 71.3535 7.98892 42.4867 21.3338 2.40352 TIMING: 68120 CPU: 213.727, 0.00309542/step Wall: 213.727, 0.00309542/step, 0.371347 hours remaining, 235.210938 MB of memory in use. ENERGY: 68120 4022.7809 20671.2109 14882.3064 245.5769 -202723.3770 2803.8489 127.0176 0.0000 52069.7846 -107900.8508 299.2458 -159970.6354 -107539.1213 299.1912 -24.4697 6.6718 765343.3783 -8.6185 -9.0548 PRESSURE: 68160 -36.6696 -75.7151 -449.524 -13.4525 26.0637 2.63381 -363.027 -150.548 23.6193 GPRESSURE: 68160 1.35083 -60.307 -488.131 -169.329 47.4385 29.7135 -256.031 -66.8408 44.9414 PRESSAVG: 68160 -37.549 -148.785 -61.2346 -83.1035 -50.6892 -21.019 17.8163 -132.774 -11.7416 GPRESSAVG: 68160 -28.5236 -168.447 -61.3683 -78.1322 -54.7413 -22.1461 20.4488 -128.387 -17.8689 TIMING: 68160 CPU: 213.851, 0.0030885/step Wall: 213.851, 0.0030885/step, 0.370483 hours remaining, 235.210938 MB of memory in use. ENERGY: 68160 4040.4507 20607.5734 14911.8565 263.8608 -203228.6841 3066.0528 132.5378 0.0000 52315.4168 -107890.9351 300.6574 -160206.3519 -107535.3088 299.6575 4.3378 31.2436 764925.4361 -33.3266 -33.7113 PRESSURE: 68200 -276.047 -284.123 -63.4826 -226.746 -96.3106 1.35497 0.528966 -116.131 -73.5641 GPRESSURE: 68200 -204.629 -245.201 -17.9878 -196.477 -67.9568 -20.51 4.55578 -41.8627 -104.552 PRESSAVG: 68200 -2.18614 -85.5215 -70.8226 -23.7364 -91.457 12.5152 2.10908 -132.068 7.92542 GPRESSAVG: 68200 -1.86127 -84.2357 -67.1159 -20.6743 -92.0099 9.73687 -0.676921 -130.079 8.70377 TIMING: 68200 CPU: 213.974, 0.00308213/step Wall: 213.974, 0.00308212/step, 0.369684 hours remaining, 235.210938 MB of memory in use. ENERGY: 68200 3977.6054 20716.2072 14890.9454 241.0010 -202596.4262 2760.1226 119.4173 0.0000 52099.7004 -107791.4268 299.4177 -159891.1272 -107428.3033 299.7493 -148.6407 -125.7124 766112.5133 -28.5726 -28.3891 PRESSURE: 68240 -497.85 -76.7058 -82.6492 -59.9094 -410.285 181.487 -20.1767 196.976 17.2082 GPRESSURE: 68240 -458.425 -126.589 -95.952 4.72846 -321.93 100.331 -92.2864 25.0653 -22.826 PRESSAVG: 68240 -27.4824 -130.957 -57.0794 -98.0143 1.1605 -46.7453 4.57834 -97.7668 -21.9495 GPRESSAVG: 68240 -32.054 -131.526 -59.5528 -106.687 1.89339 -39.6288 0.764095 -108.176 -18.8545 TIMING: 68240 CPU: 214.098, 0.00310093/step Wall: 214.098, 0.00310093/step, 0.371905 hours remaining, 235.210938 MB of memory in use. ENERGY: 68240 4052.6116 20619.3290 14982.2284 227.4938 -202214.5397 2292.8223 114.8564 0.0000 52244.3118 -107680.8864 300.2488 -159925.1983 -107321.8124 300.0787 -296.9754 -267.7272 766617.8810 -16.0905 -16.3384 PRESSURE: 68280 -334.329 -134.623 -117.933 -148.828 433.965 -155.28 -99.6871 -41.1293 2.35961 GPRESSURE: 68280 -263.732 -156.787 -143.776 -106.712 339.621 -215.448 23.7129 -36.644 94.3107 PRESSAVG: 68280 -10.1815 -79.3344 -34.141 -82.0264 8.99244 -140.598 7.09875 -53.6685 9.56837 GPRESSAVG: 68280 -2.84389 -80.5225 -39.4362 -73.1485 7.46965 -145.104 16.1001 -50.61 6.2555 TIMING: 68280 CPU: 214.222, 0.00309748/step Wall: 214.222, 0.00309748/step, 0.371457 hours remaining, 235.210938 MB of memory in use. ENERGY: 68280 4041.0390 20680.4949 14974.7485 258.7745 -202424.8549 2383.5486 118.6254 0.0000 52281.7248 -107685.8992 300.4638 -159967.6240 -107317.7299 299.8214 33.9985 56.7331 764968.0655 2.7931 3.6271 LDB: ============= START OF LOAD BALANCING ============== 227.419 LDB: ============== END OF LOAD BALANCING =============== 227.419 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 227.421 PRESSURE: 68320 -250.759 -57.551 72.5576 -143.506 -100.591 52.0271 123.407 148.564 317.841 GPRESSURE: 68320 -278.092 -92.7382 -23.4747 -83.9262 -0.13198 88.9958 168.89 143.526 308.354 PRESSAVG: 68320 -50.2357 -69.8305 -110.836 -119.406 20.0565 -154.403 -83.1354 -34.1314 46.5332 GPRESSAVG: 68320 -57.8939 -69.7293 -110.839 -113.88 21.6738 -155.17 -85.1448 -27.6627 51.695 TIMING: 68320 CPU: 214.351, 0.0032127/step Wall: 214.351, 0.00321269/step, 0.385238 hours remaining, 232.644531 MB of memory in use. ENERGY: 68320 4024.3179 20666.1366 15009.0935 234.3012 -202536.6160 2609.2962 124.4832 0.0000 52177.8076 -107691.1798 299.8666 -159868.9874 -107329.0825 299.9278 -11.1696 10.0433 764731.1377 5.4513 5.1583 PRESSURE: 68360 -121.014 -110.306 -241.378 -191.475 -166.129 107.46 -180.408 58.9651 -471.335 GPRESSURE: 68360 -168.796 -194.602 -290.192 -208.751 -79.2617 109.974 -251.62 143.2 -449.42 PRESSAVG: 68360 -40.6948 -22.8504 -181.805 -108.517 67.4402 118.641 -120.14 147.442 -12.2045 GPRESSAVG: 68360 -41.6075 -18.1802 -178.867 -116.74 70.7692 125.815 -122.188 142.94 -15.5727 TIMING: 68360 CPU: 214.477, 0.00316661/step Wall: 214.477, 0.00316661/step, 0.379677 hours remaining, 232.644531 MB of memory in use. ENERGY: 68360 4018.7032 20816.8349 14926.8046 261.7268 -202710.1107 2520.9238 130.2317 0.0000 52281.2649 -107753.6209 300.4611 -160034.8858 -107385.8656 299.8156 -252.8262 -232.4925 764695.5484 4.8470 4.5296 LDB: ============= START OF LOAD BALANCING ============== 227.738 LDB: Largest compute 6987 load 0.029851 is 15.3% of average load 0.194875 LDB: Average compute 0.004399 is 2.3% of average load 0.194875 LDB: TIME 227.741 LOAD: AVG 0.194875 MAX 0.214959 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 232.645 MB LDB: TIME 227.742 LOAD: AVG 0.194875 MAX 0.214959 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.645 MB LDB: TIME 227.742 LOAD: AVG 0.194875 MAX 0.214959 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 232.645 MB LDB: ============== END OF LOAD BALANCING =============== 227.744 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 227.749 PRESSURE: 68400 72.3412 11.8267 -107.147 -57.9976 51.6193 289.758 -88.486 127.068 19.7692 GPRESSURE: 68400 163.664 -47.2063 -96.1915 48.7399 9.58541 293.37 -58.436 185.46 59.7089 PRESSAVG: 68400 -3.54043 -26.5098 -91.3675 -110.227 -29.9087 193.944 -42.2597 72.8504 -38.2482 GPRESSAVG: 68400 -1.80649 -29.8587 -94.9592 -113.578 -35.9192 191.84 -39.3061 78.0478 -34.5097 TIMING: 68400 CPU: 214.616, 0.00347949/step Wall: 214.616, 0.00347949/step, 0.417152 hours remaining, 234.128906 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: 68400 4077.8233 20535.5159 14997.1134 247.0633 -202878.7027 2933.1618 133.3152 0.0000 52287.7217 -107666.9881 300.4983 -159954.7098 -107302.8980 300.5776 47.9099 77.6528 762673.8198 -23.8991 -24.0784 PRESSURE: 68440 -203.552 174.354 -4.18675 177.033 96.644 451.277 -19.6705 257.732 -19.0834 GPRESSURE: 68440 -188.36 79.4097 19.6332 165.026 112.394 430.181 -15.0817 242.71 33.0854 PRESSAVG: 68440 -53.3702 -39.7375 3.77483 -67.9378 6.80572 336.287 1.39484 142.561 41.3337 GPRESSAVG: 68440 -46.7927 -35.8884 7.33686 -58.284 2.65777 337.758 -7.58764 132.625 39.2944 TIMING: 68440 CPU: 214.742, 0.00314388/step Wall: 214.742, 0.00314388/step, 0.376882 hours remaining, 234.128906 MB of memory in use. ENERGY: 68440 4031.2127 20649.0467 14977.3273 239.5603 -202683.4155 2619.9335 128.1426 0.0000 52433.5180 -107604.6743 301.3361 -160038.1923 -107240.7638 300.3342 -41.9972 -14.2935 764312.2666 -1.7436 -1.6135 PRESSURE: 68480 113.853 -70.1492 97.1831 -45.6686 244.07 170.878 87.9316 34.1614 -187.393 GPRESSURE: 68480 80.2714 -61.1008 208.478 -157.785 324.408 215.272 22.0974 51.8369 -169.499 PRESSAVG: 68480 -7.3892 -80.0131 56.0873 -56.285 10.2632 241.03 51.0995 71.1828 41.5749 GPRESSAVG: 68480 -11.8944 -90.2265 57.7988 -58.4215 13.4112 246.241 51.4663 74.7378 42.6157 TIMING: 68480 CPU: 214.867, 0.00313115/step Wall: 214.867, 0.00313115/step, 0.37532 hours remaining, 234.128906 MB of memory in use. ENERGY: 68480 3993.7257 20637.6079 14962.3480 240.2522 -203063.8668 3205.9633 126.6106 0.0000 52192.6520 -107704.7071 299.9519 -159897.3591 -107339.3285 300.0906 56.8431 78.3934 762882.5166 14.8163 14.7108 PRESSURE: 68520 -164.683 240.809 207.854 261.172 -9.75676 -222.333 140.654 -248.075 -94.0135 GPRESSURE: 68520 -206.809 161.872 178.875 284.179 49.8959 -199.451 105.22 -232.608 -21.7154 PRESSAVG: 68520 -49.2508 -48.6796 133.849 -33.2642 135.694 16.6597 90.2541 -53.1071 -58.112 GPRESSAVG: 68520 -51.1617 -42.4872 129.44 -35.8212 136.633 13.5596 89.1352 -59.2103 -57.0523 TIMING: 68520 CPU: 214.991, 0.00309748/step Wall: 214.991, 0.00309747/step, 0.371249 hours remaining, 234.128906 MB of memory in use. ENERGY: 68520 3980.1592 20803.9950 14966.7560 255.4499 -202903.8378 2768.7210 123.8191 0.0000 52288.1158 -107716.8218 300.5005 -160004.9376 -107346.8518 300.6779 -89.4843 -59.5428 764170.4496 9.4438 9.4729 PRESSURE: 68560 100.057 -19.4604 -138.032 -28.5668 115.874 -77.2854 -208.633 -46.431 -89.2127 GPRESSURE: 68560 226.587 -50.496 -167.322 2.3169 75.0609 -33.2209 -221.848 -163.007 -90.6041 PRESSAVG: 68560 22.3839 -57.7832 136.891 -48.7369 -18.7749 -137.638 71.3292 -142.082 -22.0951 GPRESSAVG: 68560 23.406 -55.075 134.455 -35.8401 -15.7576 -146.119 79.1616 -128.889 -26.2925 TIMING: 68560 CPU: 215.117, 0.00313101/step Wall: 215.117, 0.00313101/step, 0.375235 hours remaining, 234.128906 MB of memory in use. ENERGY: 68560 3997.1024 20739.6583 14908.9001 252.8476 -202765.1826 2803.1492 127.7052 0.0000 52113.2231 -107822.5967 299.4954 -159935.8198 -107456.6648 300.6652 42.2395 70.3479 764116.4011 -6.1620 -6.2147 PRESSURE: 68600 426.717 -200.572 200.406 -238.356 185.918 40.3025 173.854 94.1776 470.882 GPRESSURE: 68600 445.949 -193.04 78.3661 -204.928 225.633 -6.69737 181.809 64.3956 470.848 PRESSAVG: 68600 -9.67364 0.697569 55.3425 -22.3156 56.2607 -25.5407 7.46435 11.8377 -47.6217 GPRESSAVG: 68600 -6.50473 -1.75742 58.6626 -30.6178 49.5212 -22.3489 3.09073 -2.79058 -46.0077 TIMING: 68600 CPU: 215.241, 0.00311645/step Wall: 215.241, 0.00311645/step, 0.373454 hours remaining, 234.128906 MB of memory in use. ENERGY: 68600 4032.9679 20727.0915 14919.7779 258.2422 -203115.1053 3224.7827 129.1763 0.0000 51959.0913 -107863.9754 298.6096 -159823.0667 -107502.6177 299.4562 361.1722 380.8099 763634.4897 -0.3449 -0.9971 PRESSURE: 68640 57.877 -10.2933 -96.0206 -87.099 -34.036 -316.73 -86.772 -218.403 358.527 GPRESSURE: 68640 169.428 55.6674 -190.407 -67.2587 -10.6866 -309.802 24.5497 -124.829 320.828 PRESSAVG: 68640 -10.2566 -11.1142 -2.02443 -74.6138 81.9767 -171.151 -12.1503 -80.3369 -45.032 GPRESSAVG: 68640 -11.8718 -15.0018 -7.4568 -77.6895 83.1428 -181.745 -3.60049 -58.047 -44.9482 TIMING: 68640 CPU: 215.365, 0.00310678/step Wall: 215.365, 0.00310678/step, 0.372262 hours remaining, 234.128906 MB of memory in use. ENERGY: 68640 3991.3979 20585.4042 14978.1838 249.5438 -202625.3363 2813.8795 124.2921 0.0000 51992.7680 -107889.8671 298.8032 -159882.6350 -107527.9389 299.7144 127.4559 159.8563 764811.3707 8.8961 8.7743 PRESSURE: 68680 -428.153 39.0502 340.235 -16.3042 -18.9433 160.819 301.918 233.807 -478.772 GPRESSURE: 68680 -391.884 -13.4462 327.242 74.4764 17.3503 114.497 186.575 88.4213 -472.538 PRESSAVG: 68680 1.48212 52.4893 81.7206 -11.5659 -17.1163 -194.149 73.1627 -103.696 61.1054 GPRESSAVG: 68680 0.312645 53.7387 91.098 -7.21125 -16.6537 -190.619 53.5978 -116.424 62.054 TIMING: 68680 CPU: 215.49, 0.00311904/step Wall: 215.49, 0.00311904/step, 0.373695 hours remaining, 234.128906 MB of memory in use. ENERGY: 68680 3948.1123 20812.9459 15016.2439 253.3821 -202497.1733 2503.0145 113.3886 0.0000 51929.4218 -107920.6642 298.4391 -159850.0860 -107561.7251 299.5190 -308.6225 -282.3572 765316.9748 15.1571 15.2376 PRESSURE: 68720 -84.9785 192.126 112.673 145.873 -86.5292 -175.034 27.4573 -143.868 335.035 GPRESSURE: 68720 -29.0168 168.824 71.6548 128.894 -106.301 -87.7514 -9.14694 -138.905 389.924 PRESSAVG: 68720 28.7453 30.6971 178.615 -20.0471 -37.6192 -6.96542 107.89 47.8633 45.1183 GPRESSAVG: 68720 36.4911 37.7889 173.706 -27.1215 -41.252 -4.55401 119.859 43.8034 42.0503 TIMING: 68720 CPU: 215.614, 0.00310308/step Wall: 215.614, 0.00310308/step, 0.371749 hours remaining, 234.128906 MB of memory in use. ENERGY: 68720 4048.5973 20469.3709 14959.9721 253.4787 -202983.2222 3090.1445 109.8315 0.0000 52124.2086 -107927.6185 299.5585 -160051.8272 -107562.0579 299.5182 54.5092 84.8687 764273.6722 12.0815 12.4298 PRESSURE: 68760 30.7212 -50.2247 63.7928 -53.8455 -77.6364 204.977 35.1892 219.144 17.7191 GPRESSURE: 68760 16.3752 -43.5279 73.359 38.2363 -10.0758 93.0899 -125.037 225.776 53.046 PRESSAVG: 68760 13.2124 -36.9901 106.061 -58.6934 -48.4141 -28.317 40.5707 3.61441 -121.195 GPRESSAVG: 68760 -0.94016 -43.2428 108.848 -56.2573 -40.3893 -20.2573 26.1316 16.7742 -114.387 TIMING: 68760 CPU: 215.737, 0.00305843/step Wall: 215.737, 0.00305843/step, 0.366366 hours remaining, 234.128906 MB of memory in use. ENERGY: 68760 4036.0739 20576.9788 14964.9374 260.7343 -202614.9306 2750.5166 125.2997 0.0000 51952.2459 -107948.1440 298.5703 -159900.3899 -107586.5414 299.0285 -9.7320 19.7818 765287.2032 -52.1322 -51.9053 PRESSURE: 68800 22.5882 68.023 196.259 66.2143 -123.594 -198.351 173.496 -102.445 76.9195 GPRESSURE: 68800 93.4852 50.6847 213.215 116.096 -137.044 -232.768 174.873 -48.3987 115.109 PRESSAVG: 68800 16.2406 -129.269 -84.5683 -123.308 35.3123 49.5603 -106.085 101.068 3.04328 GPRESSAVG: 68800 28.6353 -122.179 -93.8533 -119.422 26.7953 52.8535 -86.7315 88.6848 -0.230664 TIMING: 68800 CPU: 215.86, 0.00308935/step Wall: 215.86, 0.00308935/step, 0.370035 hours remaining, 234.128906 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: 68800 3963.6619 20530.4972 14847.0312 250.9049 -203163.3889 3167.0901 125.4333 0.0000 52334.8341 -107943.9362 300.7690 -160278.7703 -107582.3395 299.1189 -8.0288 23.8501 765331.3765 18.1987 18.4000 PRESSURE: 68840 171.743 -19.785 154.461 -57.8028 42.6716 161.562 213.596 242.274 118.046 GPRESSURE: 68840 141.531 -105.932 186.898 -61.3834 190.194 131.58 133.104 198.741 72.5228 PRESSAVG: 68840 -62.9749 -23.0004 45.4107 -51.502 -12.8415 -1.78063 65.4785 97.8954 -27.9531 GPRESSAVG: 68840 -71.248 -22.6661 58.892 -51.922 -1.25521 -7.68136 58.7885 95.7713 -30.5958 TIMING: 68840 CPU: 215.984, 0.0030921/step Wall: 215.984, 0.00309211/step, 0.370332 hours remaining, 234.128906 MB of memory in use. ENERGY: 68840 3976.5284 20655.0503 14996.4423 248.5995 -203359.9702 3286.0204 110.4544 0.0000 52197.0352 -107889.8397 299.9771 -160086.8750 -107529.7682 300.5215 110.8204 134.7492 765467.4903 -34.5898 -34.3663 PRESSURE: 68880 466.198 100.473 -240.215 67.6758 438.555 -212.895 -159.035 -219.271 359.399 GPRESSURE: 68880 540.974 149.225 -341.661 127.535 352.496 -113.999 -198.871 -191.311 462.368 PRESSAVG: 68880 6.15969 7.82978 -0.378758 -22.5694 70.6478 -34.3503 58.5963 6.83258 24.6897 GPRESSAVG: 68880 14.4574 11.3044 -9.30203 -19.7486 62.7882 -38.7769 66.1869 7.6406 26.3963 TIMING: 68880 CPU: 216.108, 0.00309279/step Wall: 216.108, 0.00309279/step, 0.370379 hours remaining, 234.128906 MB of memory in use. ENERGY: 68880 3976.9950 20579.8129 14989.0110 262.9064 -203235.4483 3373.1472 106.7034 0.0000 51966.7207 -107980.1517 298.6535 -159946.8724 -107617.6201 300.1091 421.3843 451.9460 765108.4878 33.8324 34.5473 PRESSURE: 68920 -125.658 81.7977 -140.495 48.3202 131.892 97.6358 0.464828 124.226 715.435 GPRESSURE: 68920 -145.286 161.417 -240.544 105.245 225.053 159.568 80.8733 50.2672 703.555 PRESSAVG: 68920 60.4549 148.684 -199.223 116.442 27.1418 -43.0025 -75.787 -44.0478 98.1393 GPRESSAVG: 68920 50.2411 151.928 -199.114 102.012 33.3767 -37.9978 -82.9711 -39.6838 99.5626 TIMING: 68920 CPU: 216.231, 0.00309394/step Wall: 216.231, 0.00309394/step, 0.370482 hours remaining, 234.128906 MB of memory in use. ENERGY: 68920 3994.7658 20647.3069 14947.3813 246.2616 -203157.3888 3183.3159 101.9917 0.0000 52115.8840 -107920.4816 299.5107 -160036.3656 -107549.4847 299.1620 240.5563 261.1075 765857.9879 61.9120 61.0601 PRESSURE: 68960 -25.3777 31.7273 -10.5373 -8.65915 275.315 -101.235 41.856 -17.3695 -159.181 GPRESSURE: 68960 81.0273 26.3271 45.2179 -71.2434 215.56 -84.6551 -5.04941 -98.4854 -140.454 PRESSAVG: 68960 -58.6859 -5.75952 -90.4082 -43.9743 14.1405 -16.0508 12.1368 47.1607 40.1406 GPRESSAVG: 68960 -47.4136 -13.5155 -89.8067 -28.0528 6.85715 -15.9192 15.78 49.4089 36.9413 TIMING: 68960 CPU: 216.357, 0.00314551/step Wall: 216.357, 0.00314551/step, 0.376623 hours remaining, 234.128906 MB of memory in use. ENERGY: 68960 3974.8555 20510.6039 14925.9839 239.0850 -203304.4055 3198.3087 113.9416 0.0000 52337.5570 -108004.0698 300.7847 -160341.6268 -107631.0019 299.7144 30.2519 52.0442 766452.3272 -1.4683 -1.2051 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: 69000 -11.7457 94.6337 -121.304 73.0667 -31.7391 126.802 -107.405 181.994 363.999 GPRESSURE: 69000 9.71205 84.5115 -60.8387 -34.9474 76.2316 170.967 -48.4122 164.865 309.946 PRESSAVG: 69000 -96.5184 -48.7994 63.5023 -79.7047 215.284 -31.4179 93.6144 48.1266 -41.3982 GPRESSAVG: 69000 -102.525 -47.9664 72.8828 -102.873 216.964 -28.7696 85.575 39.0436 -37.7096 TIMING: 69000 CPU: 216.557, 0.00499143/step Wall: 216.557, 0.00499143/step, 0.597585 hours remaining, 234.128906 MB of memory in use. ENERGY: 69000 3921.9318 20704.5846 15009.0349 249.1902 -203196.1167 3148.1989 103.3693 0.0000 52062.4833 -107997.3237 299.2038 -160059.8070 -107618.6062 299.0643 106.8380 131.9633 765905.3659 25.7890 25.5767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 PRESSURE: 69040 -50.8222 62.5833 74.4587 20.7376 460.241 111.616 98.1579 75.6682 470.864 GPRESSURE: 69040 4.5387 161.403 -8.65135 -16.5409 454.424 97.758 93.892 172.233 494.864 PRESSAVG: 69040 -10.5195 0.092297 -44.452 -30.8113 -60.3341 74.1219 -30.4349 83.1252 7.19442 GPRESSAVG: 69040 -8.64663 -2.28783 -45.1018 -16.505 -57.4267 70.6257 -25.5746 86.8962 3.11436 TIMING: 69040 CPU: 216.682, 0.00313096/step Wall: 216.682, 0.00313095/step, 0.37481 hours remaining, 234.128906 MB of memory in use. ENERGY: 69040 4107.7707 20517.8816 15024.9998 252.2710 -203020.0737 3202.1686 107.8861 0.0000 51863.6436 -107943.4522 298.0611 -159807.0958 -107584.6164 298.7299 293.4276 317.9422 765025.1290 -21.2197 -20.9863 PRESSURE: 69080 -53.7432 63.6903 -254.38 4.79829 -292.933 99.5693 -286.284 39.8399 -306.053 GPRESSURE: 69080 -58.9278 99.9864 -215.116 47.1359 -250.208 83.6692 -123.289 -30.876 -271.225 PRESSAVG: 69080 -51.4675 -7.06095 -16.8659 -55.2217 -26.678 58.3295 -17.9773 9.15253 10.4895 GPRESSAVG: 69080 -54.5724 -10.773 -27.1989 -43.685 -27.9983 56.115 -14.8459 12.3755 12.5177 TIMING: 69080 CPU: 216.805, 0.00307889/step Wall: 216.805, 0.00307889/step, 0.368543 hours remaining, 234.128906 MB of memory in use. ENERGY: 69080 3970.2258 20473.7702 15028.2622 234.2730 -202768.9164 2888.6762 111.5657 0.0000 52146.5266 -107915.6167 299.6868 -160062.1433 -107551.5712 298.8676 -217.5765 -193.4535 765584.4824 -22.5520 -23.3510 PRESSURE: 69120 46.925 164.813 264.746 149.163 -131.492 12.9523 228 -8.07598 342.004 GPRESSURE: 69120 40.2565 146.147 188.457 137.03 -79.6237 5.84292 274.809 52.9177 363.133 PRESSAVG: 69120 -76.9189 40.8934 11.48 -2.74396 38.1347 42.1186 -19.5573 -7.79524 -81.3854 GPRESSAVG: 69120 -78.4846 37.5228 17.1524 -14.02 38.666 46.1008 -30.562 -12.1749 -79.8031 TIMING: 69120 CPU: 216.929, 0.00309926/step Wall: 216.929, 0.00309926/step, 0.370947 hours remaining, 234.128906 MB of memory in use. ENERGY: 69120 3924.6453 20737.3951 15020.8945 241.8491 -202958.0009 3072.2371 109.1701 0.0000 51914.2578 -107937.5519 298.3520 -159851.8097 -107579.9257 299.2972 85.8127 107.9219 765547.3391 -40.0565 -39.8739 PRESSURE: 69160 -38.6763 25.6519 121.075 28.6566 46.4689 113.649 67.1917 162.947 158.794 GPRESSURE: 69160 4.11637 -37.954 172.616 67.1191 66.2418 122.263 53.7203 30.7849 150.207 PRESSAVG: 69160 -63.4888 19.2628 46.5123 17.2492 -34.8621 34.9255 -2.65769 49.3794 68.8366 GPRESSAVG: 69160 -60.0443 27.4718 51.8697 27.8533 -38.0204 30.3066 5.63233 49.0142 67.3429 TIMING: 69160 CPU: 217.052, 0.00307809/step Wall: 217.052, 0.00307809/step, 0.368379 hours remaining, 234.128906 MB of memory in use. ENERGY: 69160 3952.9292 20725.1871 14941.7564 264.6348 -202680.2884 2798.8316 114.5847 0.0000 51890.8822 -107991.4824 298.2176 -159882.3646 -107626.0992 298.9362 55.5290 73.5218 767402.2875 -9.8381 -10.2406 PRESSURE: 69200 -447.116 59.5533 44.0885 75.0667 -106.011 -215.896 26.6188 -108.617 -137.553 GPRESSURE: 69200 -427.113 87.0558 -35.6994 53.9233 -23.8245 -142.343 41.7149 -25.002 -152.39 PRESSAVG: 69200 17.5257 68.009 101.844 83.9185 -48.6819 -72.4516 74.5927 6.13936 -29.582 GPRESSAVG: 69200 14.3575 68.5409 96.9148 76.3348 -44.3621 -72.7969 76.9792 10.6893 -28.7363 TIMING: 69200 CPU: 217.175, 0.0030711/step Wall: 217.175, 0.0030711/step, 0.367508 hours remaining, 234.128906 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 4019.8253 20588.2817 14920.4976 246.9071 -202566.0128 2895.0457 114.1976 0.0000 51873.7582 -107907.4996 298.1192 -159781.2578 -107548.8553 298.6707 -230.2264 -201.1089 767888.8791 -20.2461 -19.5803 PRESSURE: 69240 -93.2465 -145.14 -145.805 -154.938 -223.156 19.1884 -178.645 97.0576 -426.867 GPRESSURE: 69240 -80.4005 22.9791 -182.385 -98.0481 -210.213 58.7714 -173.889 37.6293 -380.687 PRESSAVG: 69240 -66.0366 -21.5814 44.1061 -20.2998 36.6183 -172.934 8.48476 -82.9812 -81.6281 GPRESSAVG: 69240 -65.2266 -20.4845 40.0029 -21.517 35.9218 -176.484 4.49413 -80.3492 -83.5835 TIMING: 69240 CPU: 217.298, 0.00307003/step Wall: 217.298, 0.00307002/step, 0.367345 hours remaining, 234.128906 MB of memory in use. ENERGY: 69240 3990.0344 20614.2523 14954.8450 230.7354 -202889.0445 3063.5889 106.4779 0.0000 52107.3547 -107821.7560 299.4617 -159929.1107 -107458.3224 300.0485 -247.7566 -223.7667 768318.4105 -37.0155 -37.6294 PRESSURE: 69280 209.583 323.511 -114.438 311.73 75.5129 -287.777 -121.235 -235.51 240.867 GPRESSURE: 69280 256.084 332.915 -70.5009 263.29 82.9842 -255.043 22.2846 -163.531 272.65 PRESSAVG: 69280 -106.415 36.686 40.2981 26.8016 -18.6957 -47.5894 25.2171 20.5173 59.1937 GPRESSAVG: 69280 -102.339 30.7193 49.5947 20.5384 -24.2488 -52.1652 28.544 16.3145 61.2736 TIMING: 69280 CPU: 217.421, 0.00306946/step Wall: 217.421, 0.00306946/step, 0.367244 hours remaining, 234.128906 MB of memory in use. ENERGY: 69280 4024.8742 20456.5154 14985.9084 263.1095 -202937.1033 3090.5555 107.6588 0.0000 52253.5334 -107754.9481 300.3018 -160008.4815 -107397.4882 299.4058 175.3209 203.9061 768076.2911 -21.9724 -21.7713 PRESSURE: 69320 376.033 -45.5849 46.4159 -78.0685 376.328 0.781959 84.4813 41.3024 350.882 GPRESSURE: 69320 325.417 2.95757 -47.9092 -78.2565 457.383 -60.849 22.8593 -96.3507 385.275 PRESSAVG: 69320 -80.6411 -28.8414 -80.7393 -51.1795 31.5135 -168.45 -56.7861 -134.357 -12.0615 GPRESSAVG: 69320 -81.6159 -21.9345 -85.6892 -53.3528 34.8453 -154.527 -60.3495 -135.173 -16.3055 TIMING: 69320 CPU: 217.544, 0.00307038/step Wall: 217.544, 0.00307038/step, 0.36732 hours remaining, 234.128906 MB of memory in use. ENERGY: 69320 3944.3672 20407.8374 14950.5266 244.8635 -202909.6227 3398.9341 109.7764 0.0000 52074.9006 -107778.4170 299.2752 -159853.3175 -107412.5057 299.4802 367.7476 389.3581 766854.6637 -20.3964 -21.0254 PRESSURE: 69360 308.284 49.3734 24.2594 60.2464 138.524 -130.529 49.8337 -167.945 117.07 GPRESSURE: 69360 330.742 86.297 54.1106 -56.8986 165.246 -97.1876 88.902 -33.2957 164.503 PRESSAVG: 69360 -92.5139 94.0931 34.4031 85.7123 134.578 -18.0705 67.6432 -19.4748 19.985 GPRESSAVG: 69360 -94.2515 91.7033 40.6585 95.8522 134.34 -27.7579 67.3665 -8.25683 21.3479 TIMING: 69360 CPU: 217.667, 0.00309751/step Wall: 217.667, 0.00309751/step, 0.370531 hours remaining, 234.128906 MB of memory in use. ENERGY: 69360 3949.4907 20505.7800 14992.3007 222.2403 -202878.6861 3258.9269 108.3985 0.0000 51909.1356 -107932.4135 298.3225 -159841.5491 -107569.3328 298.9897 187.9593 220.1636 767235.8595 20.6830 20.4789 PRESSURE: 69400 -179.675 -303.601 -23.1949 -307.712 110.968 66.6978 -69.3451 41.5535 -355.941 GPRESSURE: 69400 -128.435 -240.575 30.6162 -374.791 108.291 -11.794 -52.3766 38.0199 -337.614 PRESSAVG: 69400 77.717 -137.363 29.1182 -131.804 -18.1141 -0.228321 20.0257 -33.025 58.6066 GPRESSAVG: 69400 76.798 -151.536 25.549 -138.706 -16.9854 5.21991 24.2752 -42.8167 60.4939 TIMING: 69400 CPU: 217.79, 0.00307295/step Wall: 217.79, 0.00307295/step, 0.367559 hours remaining, 234.128906 MB of memory in use. ENERGY: 69400 3966.1009 20544.5886 14964.9803 254.1066 -203128.4458 3124.0964 105.4537 0.0000 52092.8827 -108076.2366 299.3785 -160169.1193 -107703.0773 298.2389 -141.5492 -119.2529 768067.9167 39.4032 40.1022 PRESSURE: 69440 114.319 84.9286 335.284 78.0729 -52.713 194.069 254.752 129.233 -122.409 GPRESSURE: 69440 142.344 94.6711 393.019 52.2044 -23.0298 329.763 249.047 180.377 -114.047 PRESSAVG: 69440 52.1834 4.10321 193.871 -6.0701 66.2915 126.094 122.531 81.7497 -21.7639 GPRESSAVG: 69440 44.5929 11.1756 189.713 8.27225 71.1036 120.637 118.732 81.4662 -21.9677 TIMING: 69440 CPU: 217.914, 0.00309436/step Wall: 217.914, 0.00309435/step, 0.370085 hours remaining, 234.128906 MB of memory in use. ENERGY: 69440 4044.0375 20540.4150 14995.3499 260.8053 -202892.0432 3197.3324 111.0650 0.0000 51699.2028 -108043.8353 297.1160 -159743.0381 -107697.2552 298.8955 -20.2678 1.7558 768177.0624 32.2370 31.2429 PRESSURE: 69480 -257.804 -26.4525 175.178 -51.1208 488.665 205.365 126.067 131.413 -24.197 GPRESSURE: 69480 -129.237 33.2114 110.537 -102.518 386.91 207.224 79.3751 103.974 42.5122 PRESSAVG: 69480 78.1633 -30.2721 154.886 -43.1064 94.121 140.171 93.1331 56.1049 34.3318 GPRESSAVG: 69480 90.1249 -33.4769 162.44 -54.4358 83.7346 142.795 88.6732 54.2492 35.2196 TIMING: 69480 CPU: 218.037, 0.00307638/step Wall: 218.037, 0.00307637/step, 0.3679 hours remaining, 234.128906 MB of memory in use. ENERGY: 69480 3979.5973 20633.2861 14983.7392 245.0317 -203266.2496 3326.1077 116.1250 0.0000 51925.0805 -108057.2821 298.4142 -159982.3625 -107700.4587 299.1617 68.8881 100.0618 767527.1613 68.8720 69.6930 PRESSURE: 69520 -340.39 64.9563 112.926 14.0768 -170.446 -105.977 75.6114 -119.487 -114.731 GPRESSURE: 69520 -382.365 113.444 123.598 15.8474 -84.9839 -81.626 149.264 -122.138 -86.8302 PRESSAVG: 69520 -33.3669 10.9152 161.974 -32.2053 20.1752 58.8171 105.253 10.1712 5.99334 GPRESSAVG: 69520 -43.8097 13.345 151.969 -28.1505 30.2487 61.946 118.493 11.8558 3.81641 TIMING: 69520 CPU: 218.161, 0.00310503/step Wall: 218.161, 0.00310503/step, 0.371293 hours remaining, 234.128906 MB of memory in use. ENERGY: 69520 4041.3042 20509.8726 14949.5532 221.1480 -202673.5979 2856.7857 116.4092 0.0000 51932.5252 -108045.9998 298.4569 -159978.5250 -107691.5726 298.5522 -208.5226 -184.7262 768626.0579 -2.3995 -3.2482 PRESSURE: 69560 -257.179 9.27957 61.971 -5.79411 -174.142 -111.845 4.61543 -46.7966 80.2387 GPRESSURE: 69560 -142.407 -11.6891 65.1036 -5.99795 -170.775 -97.6777 135.144 -81.5769 39.6382 PRESSAVG: 69560 -101.007 -12.8916 117.399 -47.2774 7.3981 -38.2227 76.5001 -15.0405 19.4623 GPRESSAVG: 69560 -93.307 -10.9686 124.167 -46.206 -2.09848 -40.1296 74.789 -11.7076 23.9261 TIMING: 69560 CPU: 218.285, 0.00308069/step Wall: 218.285, 0.00308069/step, 0.368348 hours remaining, 234.128906 MB of memory in use. ENERGY: 69560 3974.5014 20626.3931 14883.9069 245.5963 -203028.4356 2879.5028 110.8824 0.0000 52237.2227 -108070.4299 300.2080 -160307.6526 -107713.9667 299.1277 -117.0273 -91.1812 768202.4319 -24.7157 -23.8264 PRESSURE: 69600 48.9543 -249.04 -111.55 -221.681 -290.259 -222.344 -139.523 -118.021 -191.702 GPRESSURE: 69600 -23.0489 -260.647 -125.172 -157.6 -200.894 -172.437 -123.636 -200.652 -146.211 PRESSAVG: 69600 -47.6879 -39.6644 61.9265 -29.2452 14.0667 -115.388 25.7934 -29.7979 32.8797 GPRESSAVG: 69600 -46.7673 -42.2618 60.0189 -28.7955 16.0518 -114.071 19.3196 -25.702 28.6452 TIMING: 69600 CPU: 218.408, 0.00308327/step Wall: 218.408, 0.00308327/step, 0.368622 hours remaining, 234.128906 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 3989.4477 20471.8602 14959.8483 281.1387 -202971.2218 2952.6464 115.1111 0.0000 51993.4968 -108207.6726 298.8073 -160201.1694 -107839.7352 298.4389 -144.3358 -123.3846 767771.4769 -0.2472 -0.6901 PRESSURE: 69640 -245.357 253.484 166.971 315.924 -60.9227 -67.9331 177.298 -33.1149 -210.039 GPRESSURE: 69640 -115.228 214.019 202.537 150.773 -26.6083 -25.8513 224.615 -39.6441 -260.995 PRESSAVG: 69640 -24.4247 -46.9914 -4.93925 -3.86634 46.7413 -131.12 -19.1997 -57.5018 7.2673 GPRESSAVG: 69640 -25.3641 -44.7698 -3.94252 -14.7168 49.5789 -128.469 -25.2132 -63.8363 6.38705 TIMING: 69640 CPU: 218.532, 0.00310223/step Wall: 218.532, 0.00310223/step, 0.370855 hours remaining, 234.128906 MB of memory in use. ENERGY: 69640 4030.1515 20464.3244 14994.8977 239.2366 -202838.7382 3063.8731 117.1977 0.0000 51825.7615 -108103.2958 297.8434 -159929.0573 -107746.3378 299.4782 -172.1062 -134.2770 767302.8742 9.8613 10.2006 PRESSURE: 69680 24.2846 -131.602 -157.276 -43.7226 72.0469 -60.4197 -133.647 -100.441 345.308 GPRESSURE: 69680 53.3373 34.0523 -179.955 76.4185 114.177 -79.4097 -40.1963 5.82808 347.57 PRESSAVG: 69680 -42.0056 -68.4512 -35.0052 9.65972 57.554 -102.634 -13.3767 -103.029 -24.9044 GPRESSAVG: 69680 -42.7515 -66.1536 -39.6435 28.3836 59.1079 -104.346 -13.3886 -102.748 -26.7515 TIMING: 69680 CPU: 218.656, 0.00308771/step Wall: 218.656, 0.00308771/step, 0.369084 hours remaining, 234.128906 MB of memory in use. ENERGY: 69680 3917.5197 20577.7404 14999.5311 246.4028 -202781.6506 3101.6858 115.7958 0.0000 51648.3241 -108174.6509 296.8236 -159822.9749 -107813.0361 298.4996 147.2130 171.6946 766490.9421 -3.1187 -3.4650 PRESSURE: 69720 296.052 -75.6961 20.0256 -26.2135 3.80337 97.7124 98.5049 -3.01724 305.174 GPRESSURE: 69720 332.308 -116.417 -49.1323 -160.75 -3.29931 123.36 108.077 104.087 351.007 PRESSAVG: 69720 21.9425 -108.96 19.2774 -44.8142 1.34677 -73.9706 73.9738 -147.658 42.522 GPRESSAVG: 69720 22.2954 -115.798 22.0594 -58.9076 1.29908 -71.238 82.4846 -146.378 42.4548 TIMING: 69720 CPU: 218.78, 0.00310677/step Wall: 218.78, 0.00310677/step, 0.371328 hours remaining, 234.128906 MB of memory in use. ENERGY: 69720 3978.0788 20587.4832 14948.0870 218.2493 -203093.6459 3171.2235 113.0883 0.0000 52083.8444 -107993.5915 299.3266 -160077.4359 -107631.7549 298.4208 201.6763 226.6720 766511.0554 21.9371 22.0164 PRESSURE: 69760 145.211 -102.204 -16.8305 -82.019 -29.4623 -32.1244 67.7615 -88.6902 434.029 GPRESSURE: 69760 105.998 42.082 24.6342 -29.543 78.5098 -4.20252 61.6982 -205.933 432.013 PRESSAVG: 69760 -73.3902 -120.298 25.9843 -90.0772 118.845 21.4069 105.682 -56.0555 32.4262 GPRESSAVG: 69760 -76.8183 -110.412 35.8224 -84.7189 115.419 23.8109 91.7654 -58.5464 38.7902 TIMING: 69760 CPU: 218.904, 0.00310234/step Wall: 218.904, 0.00310234/step, 0.370764 hours remaining, 234.128906 MB of memory in use. ENERGY: 69760 4020.1659 20690.4191 14888.1871 267.6447 -203154.3249 3035.1051 116.4138 0.0000 52115.7040 -108020.6852 299.5097 -160136.3893 -107658.6995 299.1663 183.2593 205.5068 765893.6232 25.9602 25.7968 PRESSURE: 69800 -356.634 236.775 -4.37765 273.016 214.605 55.3358 101.45 16.2037 161.838 GPRESSURE: 69800 -264.257 83.2632 -5.27576 214.321 234.923 -0.123041 21.1801 -64.581 139.054 PRESSAVG: 69800 -41.6356 -64.1734 -19.3488 -33.1399 -1.91291 -8.83576 81.9295 -51.3733 19.6455 GPRESSAVG: 69800 -37.0949 -74.5827 -28.7303 -34.3081 0.687356 -15.2459 94.4476 -51.5684 11.8912 TIMING: 69800 CPU: 219.028, 0.00309944/step Wall: 219.028, 0.00309943/step, 0.370382 hours remaining, 234.128906 MB of memory in use. ENERGY: 69800 3985.7333 20574.1027 14909.3938 242.6173 -202826.7509 3054.8804 118.3084 0.0000 51833.1637 -108108.5513 297.8859 -159941.7150 -107746.0838 298.7206 6.6028 36.5732 766342.7000 -7.9677 -8.1721 PRESSURE: 69840 -416.181 -104.593 -4.36417 -98.2942 -235.856 91.7725 72.2231 90.1546 -282.38 GPRESSURE: 69840 -426.439 -129.174 22.3458 -72.1706 -214.585 96.9662 26.9011 112.49 -214.591 PRESSAVG: 69840 -25.6943 -18.1686 -20.0937 -1.91274 70.7742 -39.4986 72.6584 -58.1779 -15.3225 GPRESSAVG: 69840 -28.1563 -16.4701 -20.476 0.601533 66.1924 -39.7142 74.6276 -51.8419 -8.44269 TIMING: 69840 CPU: 219.152, 0.00309121/step Wall: 219.152, 0.00309122/step, 0.369366 hours remaining, 234.128906 MB of memory in use. ENERGY: 69840 4017.7747 20667.7008 15017.1415 239.4428 -202824.9164 2839.5737 116.5494 0.0000 51733.8000 -108192.9335 297.3149 -159926.7335 -107838.1561 298.1792 -311.4724 -285.2049 767104.9041 9.9191 9.8645 PRESSURE: 69880 -250.853 41.2056 -47.6741 8.94304 368.652 8.81246 -34.9179 76.8414 -383.169 GPRESSURE: 69880 -170.028 -8.54311 -147.176 -18.8735 423.772 71.073 36.8434 166.512 -428.998 PRESSAVG: 69880 -115.876 7.61312 -35.672 -0.368782 79.6386 -17.8822 11.9501 25.2004 -94.8573 GPRESSAVG: 69880 -111.525 1.66478 -42.7932 1.84886 78.9688 -21.4535 10.3397 27.6258 -97.8819 TIMING: 69880 CPU: 219.275, 0.00309119/step Wall: 219.275, 0.00309119/step, 0.369329 hours remaining, 234.128906 MB of memory in use. ENERGY: 69880 3965.8320 20561.4860 15018.6684 242.4887 -202752.4178 2858.2753 112.8242 0.0000 51787.1677 -108205.6755 297.6216 -159992.8432 -107854.4539 297.9933 -88.4569 -58.4183 768500.2437 -43.6982 -43.4793 PRESSURE: 69920 163.234 86.8074 9.59776 31.4571 -246.057 -83.3327 -8.62393 -46.2834 68.4253 GPRESSURE: 69920 121.636 108.667 98.526 50.0713 -218.428 -15.8464 -100.559 -208.693 152.535 PRESSAVG: 69920 -6.18027 25.8988 -49.2756 -22.9701 44.3113 -71.2297 -59.1314 -13.2419 1.89767 GPRESSAVG: 69920 -7.92573 37.4907 -35.5952 -28.696 51.6786 -63.7166 -61.2863 -6.50006 -2.93588 TIMING: 69920 CPU: 219.4, 0.00311172/step Wall: 219.4, 0.00311173/step, 0.371747 hours remaining, 234.128906 MB of memory in use. ENERGY: 69920 4048.8638 20443.6935 14922.0274 251.3302 -202778.2150 2957.0014 108.8972 0.0000 51743.9454 -108302.4561 297.3732 -160046.4014 -107929.5064 297.8127 -4.7993 18.5809 767636.6124 13.3429 13.6057 PRESSURE: 69960 -36.5406 123.393 168.64 65.2668 -305.994 -114.454 139.621 -110.935 -87.9299 GPRESSURE: 69960 -61.1003 197.54 113.521 99.7533 -242.254 -161.668 4.5196 -28.5501 -23.7536 PRESSAVG: 69960 76.8701 24.9143 -126.543 -21.9726 -71.1902 -5.20455 -148.654 -4.97146 18.788 GPRESSAVG: 69960 76.7276 21.2965 -137.436 -13.1741 -73.5118 -13.2309 -135.51 -13.424 21.6862 TIMING: 69960 CPU: 219.524, 0.00311485/step Wall: 219.524, 0.00311484/step, 0.372085 hours remaining, 234.128906 MB of memory in use. ENERGY: 69960 4087.7989 20345.9397 14909.8484 242.5474 -202894.8504 2995.8255 113.5038 0.0000 51950.1761 -108249.2106 298.5584 -160199.3867 -107891.8106 298.3908 -143.4881 -109.0360 767829.6187 8.1560 8.3007 PRESSURE: 70000 97.3187 -71.661 -119.154 -102.619 256.319 -23.8266 -151.67 3.58927 82.6566 GPRESSURE: 70000 101.372 -44.3994 -105.848 -107.013 342.56 -0.75617 -46.8322 10.7147 57.1702 PRESSAVG: 70000 -91.8391 22.9543 -3.78611 -31.6934 164.963 21.2181 -39.5718 32.1769 -2.79907 GPRESSAVG: 70000 -96.2978 20.2925 -1.78599 -38.5623 166.953 35.5708 -43.8672 24.3435 -2.47002 TIMING: 70000 CPU: 219.652, 0.00320012/step Wall: 219.652, 0.00320013/step, 0.382237 hours remaining, 234.128906 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 3934.8853 20419.8883 14933.1550 239.1048 -202967.2967 3218.5728 107.3248 0.0000 51844.7632 -108269.6027 297.9526 -160114.3658 -107907.9046 297.9140 145.4314 167.0340 767116.5360 23.4416 22.7284 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 27.2312 -62.2283 63.9207 -32.8801 220.869 205.211 24.9807 273.355 -71.5338 GPRESSURE: 70040 84.9609 -52.2746 40.9875 10.2569 168.221 181.221 -84.9716 368.535 31.3892 PRESSAVG: 70040 -26.3456 -55.6966 30.2547 -54.0596 73.1964 1.02812 -4.14529 49.3314 15.1708 GPRESSAVG: 70040 -27.8739 -51.2846 34.1103 -54.6843 69.7542 -1.88767 -5.50978 48.9161 21.3491 TIMING: 70040 CPU: 219.847, 0.00485949/step Wall: 219.847, 0.00485949/step, 0.580385 hours remaining, 234.253906 MB of memory in use. ENERGY: 70040 4041.9927 20442.7440 14936.3082 253.0576 -203209.0939 3160.4420 115.2261 0.0000 51997.8832 -108261.4402 298.8325 -160259.3234 -107908.1870 298.6500 58.8555 94.8572 766310.7490 20.6739 21.0765 PRESSURE: 70080 126.881 -83.5216 112.927 -26.497 66.8792 101.793 76.6302 166.303 827.097 GPRESSURE: 70080 223.222 -103.121 23.4344 -39.9132 138.934 86.2149 121.902 68.7709 716.566 PRESSAVG: 70080 -126.446 -35.1489 17.4326 11.7078 117.653 7.89386 -24.4768 81.347 -22.4265 GPRESSAVG: 70080 -120.601 -33.9735 12.7554 8.88675 124.7 -0.724949 -32.0099 86.0537 -36.0978 TIMING: 70080 CPU: 219.972, 0.00312369/step Wall: 219.972, 0.0031237/step, 0.373039 hours remaining, 234.253906 MB of memory in use. ENERGY: 70080 4018.0563 20529.1220 14956.1790 261.0337 -203192.5460 3168.3607 116.6276 0.0000 51859.2371 -108283.9296 298.0357 -160143.1667 -107922.2991 298.7634 340.2857 359.5737 765142.0332 -10.4063 -10.6662 PRESSURE: 70120 -52.5847 151.756 169.557 178.824 278.368 -166.331 178.547 -200.514 -174.823 GPRESSURE: 70120 -14.0245 113.276 167.609 84.3224 299.506 -231.61 74.929 -29.5634 -136.84 PRESSAVG: 70120 12.6905 -12.5384 19.5191 32.6486 18.506 -33.813 10.1449 -19.0179 -74.4783 GPRESSAVG: 70120 16.8206 -17.993 21.0682 35.432 6.89647 -33.7451 14.2494 -23.7842 -66.1686 TIMING: 70120 CPU: 220.097, 0.00312756/step Wall: 220.097, 0.00312756/step, 0.373465 hours remaining, 234.253906 MB of memory in use. ENERGY: 70120 3974.9037 20408.1969 14948.3908 265.1956 -203084.5395 3182.9878 120.3066 0.0000 51985.5531 -108199.0050 298.7617 -160184.5582 -107836.9014 298.5033 16.9867 49.5474 766447.6253 -14.4273 -14.1505 PRESSURE: 70160 -151.713 52.6324 -59.9571 50.2089 323.33 28.8761 -75.229 -52.275 319.872 GPRESSURE: 70160 -115.625 80.093 -57.2332 61.5224 396.098 -40.3263 -177.747 -26.6446 289.224 PRESSAVG: 70160 -153.145 41.403 17.7017 52.2994 104.441 10.2013 14.111 -48.6462 62.3799 GPRESSAVG: 70160 -158.922 49.6546 12.2983 43.75 110.949 7.65608 17.8198 -53.2201 59.0417 TIMING: 70160 CPU: 220.221, 0.00311676/step Wall: 220.221, 0.00311675/step, 0.372141 hours remaining, 234.253906 MB of memory in use. ENERGY: 70160 3927.5164 20385.4962 14914.7105 231.7232 -202808.1404 3127.7754 117.0598 0.0000 51919.6968 -108184.1621 298.3832 -160103.8589 -107831.8728 298.6176 163.8297 189.8990 765860.5647 4.5587 3.6896 PRESSURE: 70200 -74.8872 257.951 78.3032 226.243 -185.516 398.364 -7.84228 355.193 -471.227 GPRESSURE: 70200 -125.091 327.056 198.035 212.935 -89.4118 368.552 -30.1739 431.653 -433.473 PRESSAVG: 70200 -94.999 141.432 -6.12175 126.228 120.791 28.2276 -63.8699 -32.1451 -42.6161 GPRESSAVG: 70200 -96.0712 145.453 -3.74791 138.7 118.383 25.9804 -61.1183 -12.3839 -37.2096 TIMING: 70200 CPU: 220.345, 0.00308804/step Wall: 220.345, 0.00308804/step, 0.368678 hours remaining, 234.253906 MB of memory in use. ENERGY: 70200 3975.6452 20414.5730 14946.1881 251.4172 -202493.2490 2815.2229 107.8784 0.0000 51853.9881 -108128.3360 298.0056 -159982.3241 -107764.5863 298.0079 -243.8766 -215.9920 766403.4568 -5.6082 -4.9659 PRESSURE: 70240 -127.162 -30.0743 109.599 -82.8875 -274.004 -83.503 9.47848 -100.268 -148.576 GPRESSURE: 70240 -46.907 -140.804 66.7092 -179.45 -330.651 -68.7334 49.1322 -224.32 -113.485 PRESSAVG: 70240 -47.7445 -31.4092 119.272 -71.938 -71.1357 68.6338 22.52 41.8771 -5.41572 GPRESSAVG: 70240 -44.816 -36.5598 117.572 -77.6649 -71.3745 75.1367 16.132 35.84 -8.11322 TIMING: 70240 CPU: 220.469, 0.00309252/step Wall: 220.469, 0.00309251/step, 0.369178 hours remaining, 234.253906 MB of memory in use. ENERGY: 70240 4037.7360 20373.9432 14973.6954 242.4890 -202526.2047 2705.2187 108.6751 0.0000 52071.1431 -108013.3041 299.2536 -160084.4472 -107646.4468 298.4850 -183.2471 -163.6809 767197.6501 -41.4320 -41.4346 PRESSURE: 70280 -337.687 111.382 116.515 89.9386 -247.979 -195.08 80.3769 -142.725 -108.039 GPRESSURE: 70280 -312.942 86.3741 159.066 123.887 -255.024 -165.519 134.883 -176.045 -41.6174 PRESSAVG: 70280 7.02331 61.5235 7.02339 21.2822 95.6668 -134.191 -61.8691 -109.664 39.6257 GPRESSAVG: 70280 3.57152 60.6371 10.2163 17.9081 98.9975 -129.355 -51.519 -113.924 40.4052 TIMING: 70280 CPU: 220.591, 0.00306344/step Wall: 220.591, 0.00306344/step, 0.365672 hours remaining, 234.253906 MB of memory in use. ENERGY: 70280 3968.3992 20406.1154 14984.5919 271.7725 -202595.8418 2711.6187 114.5014 0.0000 52094.6421 -108044.2004 299.3886 -160138.8426 -107681.1433 299.1496 -231.2350 -203.1944 767310.1909 47.4386 47.6581 PRESSURE: 70320 -200.407 -104.676 51.8757 -74.4159 131.376 81.0065 41.4766 139.933 -66.7768 GPRESSURE: 70320 -39.8096 49.9013 -34.9872 14.1554 109.259 11.7885 -139.865 227.583 -133.261 PRESSAVG: 70320 10.0627 -25.026 -8.57787 -20.5832 -77.7621 44.7732 -25.3957 98.7171 -18.4477 GPRESSAVG: 70320 8.83193 -28.1497 -7.15248 -14.2503 -74.8242 28.8216 -39.9946 98.5566 -20.0219 TIMING: 70320 CPU: 220.714, 0.00307086/step Wall: 220.714, 0.00307086/step, 0.366524 hours remaining, 234.253906 MB of memory in use. ENERGY: 70320 4032.2032 20434.5334 14945.9706 257.5138 -202784.2888 2811.8082 115.0280 0.0000 52154.5701 -108032.6614 299.7330 -160187.2316 -107661.4948 298.6031 -45.2693 -21.2705 766844.6414 -28.7157 -28.6714 PRESSURE: 70360 287.358 223.968 173.351 262.745 124.824 61.1752 139.346 87.6073 30.8094 GPRESSURE: 70360 319.217 240.345 125.247 240.709 232.696 64.3605 156.964 35.5167 -26.2521 PRESSAVG: 70360 -16.0962 -50.9264 6.97655 -15.6848 142.156 -50.8595 -17.1114 -7.56808 -13.6121 GPRESSAVG: 70360 -22.9307 -56.0761 8.12616 -15.4831 143.981 -43.3429 -15.3241 1.24157 -8.46299 TIMING: 70360 CPU: 220.838, 0.00308996/step Wall: 220.838, 0.00308996/step, 0.368769 hours remaining, 234.253906 MB of memory in use. ENERGY: 70360 3950.2780 20556.5070 14970.1950 261.6538 -203212.2364 3339.9031 113.8290 0.0000 51931.8825 -108087.9879 298.4532 -160019.8704 -107730.2567 298.9950 147.6637 175.2205 765965.9839 37.4826 37.5289 PRESSURE: 70400 -300.989 -1.36667 -73.2372 53.9575 -278.523 -158.012 -54.2786 -97.411 -95.6056 GPRESSURE: 70400 -218.989 -15.1214 -81.3704 52.3883 -252.599 -200.575 40.2874 -15.9908 -114.969 PRESSAVG: 70400 -32.8052 52.1648 70.4345 97.1553 25.2978 12.9331 74.3138 48.2561 -35.5467 GPRESSAVG: 70400 -23.6754 47.5951 72.5041 98.662 18.268 13.2531 81.7592 47.6008 -37.7229 TIMING: 70400 CPU: 220.962, 0.00310337/step Wall: 220.962, 0.00310337/step, 0.370336 hours remaining, 234.253906 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: 70400 4012.9104 20516.7982 14911.8019 262.9817 -203182.5335 2879.0723 117.3798 0.0000 52360.3268 -108121.2623 300.9155 -160481.5892 -107755.6804 299.5650 -225.0393 -195.5188 765618.7407 -14.3514 -14.3768 PRESSURE: 70440 128.97 80.5489 219.256 113.209 74.3667 -17.5697 196.259 65.0765 -190.702 GPRESSURE: 70440 43.9377 -58.6182 202.829 53.7284 167.462 -7.56236 69.6358 91.5999 -143.699 PRESSAVG: 70440 11.1932 1.40507 52.8405 44.7068 -26.8323 -53.0034 50.1993 28.147 11.3376 GPRESSAVG: 70440 4.63867 6.27637 50.05 41.4483 -15.9751 -49.9901 50.4332 20.8201 6.32532 TIMING: 70440 CPU: 221.087, 0.00312539/step Wall: 221.087, 0.00312539/step, 0.372929 hours remaining, 234.253906 MB of memory in use. ENERGY: 70440 3988.9035 20547.5045 14997.0635 254.5031 -203357.4864 3052.6971 109.1599 0.0000 52294.4214 -108113.2334 300.5368 -160407.6548 -107741.0544 299.4934 4.2115 22.5670 764812.6499 -1.4338 -1.6704 PRESSURE: 70480 -433.204 -149.58 133.405 -133.007 -311.561 162.483 58.1963 311.654 -111.668 GPRESSURE: 70480 -440.676 -68.5491 189.707 16.2573 -274.885 227.293 -5.27246 226.192 -64.1795 PRESSAVG: 70480 -38.3765 31.3026 53.4432 58.8847 19.6955 4.00971 12.8312 104.754 -19.3556 GPRESSAVG: 70480 -28.5362 32.5602 53.042 59.2486 16.2223 1.40431 7.115 104.728 -25.6168 TIMING: 70480 CPU: 221.21, 0.00308342/step Wall: 221.21, 0.00308342/step, 0.367886 hours remaining, 234.253906 MB of memory in use. ENERGY: 70480 4003.8282 20323.8542 14948.8302 244.1570 -203071.7808 2985.2869 115.5095 0.0000 52273.0526 -108177.2621 300.4140 -160450.3148 -107811.4910 299.5711 -285.4775 -259.9135 765343.6035 -12.6789 -12.6436 PRESSURE: 70520 -13.5629 213.785 10.3679 231.982 -59.7136 -230.375 -69.9577 -106.16 -88.4396 GPRESSURE: 70520 46.1004 302.166 -86.758 122.158 -51.0729 -285.432 -81.5652 -131.045 -79.7554 PRESSAVG: 70520 53.0572 91.2191 35.9623 111.784 -23.9088 -127.314 -42.7678 18.9292 -4.17066 GPRESSAVG: 70520 55.5984 93.0655 40.8907 108.081 -28.3878 -128.277 -48.9725 25.8788 -2.6014 TIMING: 70520 CPU: 221.334, 0.00308677/step Wall: 221.334, 0.00308677/step, 0.368251 hours remaining, 234.253906 MB of memory in use. ENERGY: 70520 4041.4434 20461.2658 14901.3898 245.2963 -202980.3611 2880.2215 112.2912 0.0000 52031.3117 -108307.1415 299.0247 -160338.4531 -107945.0971 298.6452 -53.9054 -28.2426 765566.3876 8.3259 8.2031 PRESSURE: 70560 30.6289 -25.8514 9.9001 -47.3279 57.067 110.13 -68.685 147.746 -391.622 GPRESSURE: 70560 64.2809 -42.1968 -28.3678 -37.975 80.8222 52.9289 7.95514 122.692 -367.651 PRESSAVG: 70560 1.73652 -57.5202 41.4338 -60.2799 104.969 -89.9447 -47.0892 -19.2965 -22.9875 GPRESSAVG: 70560 -6.47526 -55.1105 34.521 -60.4193 108.785 -89.1742 -39.9693 -27.7519 -19.1004 TIMING: 70560 CPU: 221.457, 0.00308748/step Wall: 221.457, 0.00308748/step, 0.368302 hours remaining, 234.253906 MB of memory in use. ENERGY: 70560 4049.5749 20610.0411 14903.3554 248.0387 -203251.3897 3157.0682 117.0120 0.0000 51882.0216 -108284.2777 298.1667 -160166.2993 -107925.6265 299.1600 -101.3087 -74.1826 764414.3705 27.9061 27.7364 PRESSURE: 70600 -21.5684 -33.6187 -187.487 -49.5631 62.9461 33.5773 -218.038 -6.63855 38.3529 GPRESSURE: 70600 13.7063 -36.0162 -229.894 -65.7233 171.9 -55.4746 -326.165 -42.4866 -35.2902 PRESSAVG: 70600 -50.9855 37.0055 -19.4155 17.3011 -24.5852 8.24426 -75.5663 -5.01309 84.7349 GPRESSAVG: 70600 -50.1788 32.9964 -13.5541 19.686 -24.8254 18.5228 -80.628 -5.35757 81.4677 TIMING: 70600 CPU: 221.581, 0.00309414/step Wall: 221.581, 0.00309414/step, 0.369062 hours remaining, 234.253906 MB of memory in use. ENERGY: 70600 3902.3393 20673.5240 14926.5290 244.0174 -203243.8195 3073.9560 118.8296 0.0000 51952.7535 -108351.8707 298.5732 -160304.6242 -107985.7960 298.4703 26.5769 50.1054 766063.2815 3.0547 2.1545 PRESSURE: 70640 -177.01 -48.6445 -36.6224 -42.7494 -335.503 -220.552 -20.5696 -275.159 163.49 GPRESSURE: 70640 -148.654 -32.4811 19.1842 -1.14017 -349.532 -149.212 29.5716 -179.856 218.227 PRESSAVG: 70640 -21.8405 21.589 -41.9258 10.1045 35.1519 -39.8351 -47.7781 -94.2501 -8.03897 GPRESSAVG: 70640 -15.672 20.0724 -47.2413 7.90131 26.335 -52.369 -41.4187 -91.557 -4.39044 TIMING: 70640 CPU: 221.705, 0.00309539/step Wall: 221.705, 0.00309539/step, 0.369177 hours remaining, 234.253906 MB of memory in use. ENERGY: 70640 3940.0932 20533.3042 14974.0121 258.3265 -202857.4715 2842.6751 119.9418 0.0000 51897.4512 -108291.6673 298.2554 -160189.1185 -107928.4526 298.4628 -116.3412 -93.3199 766871.6780 1.7575 2.0909 PRESSURE: 70680 3.92385 -163.661 -149.894 -131.829 85.1106 -27.1112 -161.229 -126.196 -376.118 GPRESSURE: 70680 62.3272 -185.821 -112.097 -138.695 69.6364 -76.7037 -130.987 -250.928 -336.951 PRESSAVG: 70680 67.8425 -92.7136 4.723 -58.6468 -37.2419 -104.328 4.50261 -161.602 -46.3124 GPRESSAVG: 70680 62.601 -82.0407 11.8006 -65.325 -39.2489 -103.666 -2.94244 -153.435 -38.9949 TIMING: 70680 CPU: 221.828, 0.00307802/step Wall: 221.828, 0.00307802/step, 0.367071 hours remaining, 234.253906 MB of memory in use. ENERGY: 70680 3997.5254 20513.9263 14979.0956 246.8044 -202968.6996 2915.6211 113.9813 0.0000 51899.2223 -108302.5232 298.2655 -160201.7455 -107929.0748 298.0896 -95.6945 -68.3292 765337.2241 -5.2373 -5.2143 PRESSURE: 70720 140.883 49.3203 -55.4258 40.7686 -216.612 -38.9504 -104.993 -134.193 -102.324 GPRESSURE: 70720 101.035 113.35 -12.8954 154.512 -57.8166 14.8386 -54.1247 -164.782 -151.031 PRESSAVG: 70720 147.738 29.0344 -34.983 36.2982 20.6384 16.4333 -62.6417 -89.4969 -2.10788 GPRESSAVG: 70720 146.633 16.03 -32.4011 51.0087 26.8066 24.44 -57.1866 -96.1078 -8.67922 TIMING: 70720 CPU: 221.953, 0.00312347/step Wall: 221.953, 0.00312347/step, 0.372457 hours remaining, 234.253906 MB of memory in use. ENERGY: 70720 3954.8339 20535.7268 15022.5717 259.9985 -202846.6665 2849.6075 109.0043 0.0000 51821.8273 -108293.0964 297.8208 -160114.9237 -107926.0606 298.3388 -59.3507 -35.9376 765512.4842 55.4228 54.9202 PRESSURE: 70760 -96.3778 89.2882 29.2538 77.279 156.745 48.3635 -31.9766 3.31008 123.365 GPRESSURE: 70760 -14.849 111.952 5.58797 19.6193 140.895 11.9677 -112.296 50.5481 152.804 PRESSAVG: 70760 31.1256 118.431 41.5646 112.154 17.3943 172.89 -22.7414 105.907 -29.6023 GPRESSAVG: 70760 33.2756 128.004 32.2983 110.214 14.3122 168.141 -19.6593 107.711 -28.6598 TIMING: 70760 CPU: 222.076, 0.00308418/step Wall: 222.076, 0.00308418/step, 0.367737 hours remaining, 234.253906 MB of memory in use. ENERGY: 70760 3983.1828 20512.2200 14920.6319 234.1848 -202841.9995 3059.0684 112.8151 0.0000 51632.2595 -108387.6370 296.7313 -160019.8964 -108038.8850 298.3031 61.2440 92.9499 765063.2749 6.3059 6.3093 PRESSURE: 70800 126.555 184.053 170.015 158.329 -362.052 -204.498 233.76 -165.013 471.156 GPRESSURE: 70800 138.176 142.086 75.7748 206.544 -304.017 -47.5345 158.288 -224.241 475.573 PRESSAVG: 70800 -5.04401 55.6185 103.813 32.0749 -18.6653 -52.735 109.603 -60.5641 49.6211 GPRESSAVG: 70800 -8.13658 52.7183 108.371 23.6036 -12.6087 -45.3241 107.449 -72.7634 48.2787 TIMING: 70800 CPU: 222.2, 0.0030904/step Wall: 222.2, 0.0030904/step, 0.368444 hours remaining, 234.253906 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: 70800 4049.7269 20494.8381 14896.9112 260.4240 -203009.7559 2999.9903 118.5906 0.0000 51853.9603 -108335.3145 298.0054 -160189.2748 -107985.7904 298.5539 78.5527 103.2442 765263.6250 8.6373 9.1778 PRESSURE: 70840 358.356 -64.9653 61.8068 -67.3224 -121.34 -74.206 148.182 2.20603 129.353 GPRESSURE: 70840 453.388 -117.798 76.5266 -58.4799 -145.937 -79.9561 126.214 40.6944 124.965 PRESSAVG: 70840 81.4081 21.6823 70.1476 11.076 -72.1066 -22.6295 154.055 44.1897 27.2259 GPRESSAVG: 70840 86.6293 14.202 66.3762 14.9241 -77.4145 -25.6852 149.275 50.7205 24.5354 TIMING: 70840 CPU: 222.323, 0.00308898/step Wall: 222.323, 0.00308898/step, 0.368241 hours remaining, 234.253906 MB of memory in use. ENERGY: 70840 3949.4228 20521.3254 14884.5498 256.6730 -203114.9732 3215.4093 122.3992 0.0000 51857.9625 -108307.2312 298.0284 -160165.1937 -107952.4166 297.8339 122.1227 144.1383 765498.8666 12.1758 11.2501 PRESSURE: 70880 377.963 51.4887 267.344 93.8215 36.8923 -77.2778 274.808 35.6099 -202.604 GPRESSURE: 70880 369.393 2.02667 273.318 107.428 118.41 -191.426 248.038 23.8131 -164.874 PRESSAVG: 70880 138.759 -80.2092 -90.6009 -54.9586 8.26284 -87.9161 -45.1696 11.7929 -4.22993 GPRESSAVG: 70880 136.431 -72.6283 -86.6336 -54.1515 9.50338 -103.136 -36.0724 18.4736 -2.94504 TIMING: 70880 CPU: 222.447, 0.00310376/step Wall: 222.447, 0.00310376/step, 0.369968 hours remaining, 234.253906 MB of memory in use. ENERGY: 70880 4019.2801 20433.5510 14844.7206 247.4736 -202994.8764 3104.0294 113.6772 0.0000 51869.6508 -108362.4937 298.0956 -160232.1445 -107995.0061 298.4490 70.7503 107.6428 765668.7183 47.5972 47.6630 PRESSURE: 70920 -155.727 -34.7895 -130.286 13.792 223.549 129.437 -183.332 255.71 -204.63 GPRESSURE: 70920 -81.019 6.52682 -100.869 -1.10933 224.325 116.645 -49.5479 173.613 -211.782 PRESSAVG: 70920 108.103 15.2482 5.83873 59.2185 -62.9323 -70.6924 -20.3186 42.5728 -36.3249 GPRESSAVG: 70920 104.663 28.2011 10.9813 57.5016 -65.8718 -58.0473 -25.9811 41.1519 -32.2375 TIMING: 70920 CPU: 222.57, 0.00307474/step Wall: 222.57, 0.00307475/step, 0.366476 hours remaining, 234.253906 MB of memory in use. ENERGY: 70920 3965.1706 20347.7036 14902.5971 260.9061 -203022.6173 3002.8745 114.0298 0.0000 52029.4409 -108399.8947 299.0139 -160429.3355 -108033.8132 298.5547 -45.6028 -22.8254 765230.2596 2.9488 2.1847 PRESSURE: 70960 33.8524 -26.888 108.629 -14.2211 -72.9021 -210.058 -12.1486 -92.6632 -419.765 GPRESSURE: 70960 108.704 -25.1967 88.0055 92.1257 -86.1763 -218.562 -57.2106 -85.0784 -399.833 PRESSAVG: 70960 20.8789 -34.5949 -9.79661 -6.10728 -21.1137 -125.376 -91.0798 -3.03691 -93.3873 GPRESSAVG: 70960 23.1014 -45.992 -25.2529 -9.19741 -22.2451 -122.837 -89.5901 -5.93774 -92.8115 TIMING: 70960 CPU: 222.694, 0.00307879/step Wall: 222.694, 0.00307879/step, 0.366924 hours remaining, 234.253906 MB of memory in use. ENERGY: 70960 3940.9322 20426.0167 14906.4532 246.5707 -202940.1418 2917.9982 117.8840 0.0000 52116.1231 -108268.1637 299.5121 -160384.2868 -107909.5441 298.7325 -152.9381 -125.7685 765213.9223 -31.2074 -30.6517 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 -42.8578 -86.5797 366.95 -110.299 -3.12463 -167.797 253.785 -92.1446 -259.397 GPRESSURE: 71000 40.1612 -181.066 407.237 -248.881 -38.2672 -144.472 250.434 15.3346 -246.222 PRESSAVG: 71000 45.5777 -99.8064 113.513 -105.609 -12.435 -140.461 -17.6039 -45.2002 30.0845 GPRESSAVG: 71000 50.1508 -103.753 117.679 -100.309 -12.3532 -143.187 -20.9425 -40.6593 24.3186 TIMING: 71000 CPU: 222.884, 0.00476603/step Wall: 222.884, 0.00476603/step, 0.567952 hours remaining, 234.253906 MB of memory in use. ENERGY: 71000 4010.5699 20566.9878 14924.2763 259.8916 -203161.5973 3108.1696 113.3160 0.0000 51947.1364 -108231.2496 298.5409 -160178.3861 -107867.6220 299.0569 -101.7933 -81.4428 764638.1132 21.0757 20.7054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 PRESSURE: 71040 -198.598 76.7112 356.177 57.7223 47.9913 2.27288 336.864 51.1489 148.272 GPRESSURE: 71040 -185.008 82.5243 331.22 103.639 111.354 4.05344 364.623 -13.5757 165.313 PRESSAVG: 71040 -12.8822 -43.6707 141.27 -65.9113 -10.0435 -38.6134 83.7511 9.21899 0.501988 GPRESSAVG: 71040 -17.02 -40.3008 143.675 -65.2616 -5.78817 -40.1542 93.2793 -5.3821 0.202266 TIMING: 71040 CPU: 223.011, 0.00316025/step Wall: 223.011, 0.00316025/step, 0.376561 hours remaining, 234.253906 MB of memory in use. ENERGY: 71040 3933.5451 20534.5328 14951.8128 243.6453 -202906.8099 2880.2184 122.8387 0.0000 51933.3567 -108306.8601 298.4617 -160240.2168 -107949.2977 299.2185 -0.7784 30.5529 764824.0028 -7.4746 -7.5353 PRESSURE: 71080 104.001 139.601 273.081 143.049 197.888 -74.322 248.629 1.07853 -320.347 GPRESSURE: 71080 93.8807 109.016 271.125 225.238 201.418 -37.1084 250.856 2.72644 -249.778 PRESSAVG: 71080 -40.9822 4.10181 69.674 -2.15106 -13.887 -98.5086 45.6016 -43.4127 -16.5873 GPRESSAVG: 71080 -42.121 -5.15185 81.1207 15.9513 -12.1328 -97.2419 45.0047 -37.623 -17.5864 TIMING: 71080 CPU: 223.134, 0.00309521/step Wall: 223.134, 0.00309521/step, 0.368777 hours remaining, 234.253906 MB of memory in use. ENERGY: 71080 3933.2076 20556.0690 14912.2604 245.3035 -202961.8848 3096.6468 115.5700 0.0000 51734.1215 -108368.7059 297.3167 -160102.8275 -108012.0374 298.5258 -6.1526 15.1735 765074.3874 -23.8188 -23.9467 PRESSURE: 71120 -79.2686 49.7188 -144.345 80.5537 156.168 15.4528 -145.897 39.0272 167.448 GPRESSURE: 71120 11.5961 -41.5668 -179.177 156.29 166.417 -30.7218 -110.079 15.8018 147.421 PRESSAVG: 71120 9.98303 48.8052 86.916 67.3498 102.701 61.631 81.3568 108.016 -42.1645 GPRESSAVG: 71120 14.9901 44.6985 73.853 48.304 98.8367 60.0119 69.0438 108.372 -42.4504 TIMING: 71120 CPU: 223.259, 0.00310739/step Wall: 223.259, 0.00310739/step, 0.370194 hours remaining, 234.253906 MB of memory in use. ENERGY: 71120 3977.7309 20538.7620 14899.1950 229.0177 -203209.3186 3126.3785 109.3472 0.0000 52024.3958 -108304.4915 298.9849 -160328.8873 -107944.8696 299.0772 81.4491 108.4780 764959.0476 23.5066 23.7921 PRESSURE: 71160 -95.8725 104.174 -87.8326 119.194 -127.826 298.878 -116.303 295.339 -249.927 GPRESSURE: 71160 -77.4158 103.681 -89.4324 45.5364 -59.1151 316.039 -46.6645 196.287 -261.446 PRESSAVG: 71160 5.46086 -42.0761 -11.7359 -21.2905 130.147 66.6909 -25.8671 80.1967 62.9587 GPRESSAVG: 71160 -1.65795 -22.5759 -10.3299 -24.043 140.364 67.0788 -24.7919 85.6492 60.4663 TIMING: 71160 CPU: 223.385, 0.00315255/step Wall: 223.385, 0.00315255/step, 0.375539 hours remaining, 234.253906 MB of memory in use. ENERGY: 71160 3995.6503 20532.7968 14933.4650 261.5769 -203219.4556 3075.9083 116.5811 0.0000 51993.5949 -108309.8823 298.8079 -160303.4772 -107949.6166 299.4266 -157.8749 -132.6591 765615.5296 66.1888 66.3909 PRESSURE: 71200 -568.137 161.711 15.9898 146.922 -144.357 73.0821 20.858 49.1513 59.5206 GPRESSURE: 71200 -531.277 175.728 -122.102 182.303 -124.738 34.9451 202.789 45.0167 79.8504 PRESSAVG: 71200 -33.7951 7.68581 -127.876 5.84646 20.1638 217.105 -139.883 202.427 -14.5005 GPRESSAVG: 71200 -28.7236 -2.69235 -132.798 7.16598 8.04003 217.521 -133.431 200.889 -7.2311 TIMING: 71200 CPU: 223.509, 0.00311363/step Wall: 223.509, 0.00311363/step, 0.370868 hours remaining, 234.253906 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: 71200 3997.2213 20520.6406 14963.5189 261.2288 -202692.6329 2813.0882 107.8450 0.0000 51741.5308 -108287.5592 297.3593 -160029.0900 -107926.0377 297.9040 -217.6579 -192.0549 767774.8448 -9.3773 -9.3049 PRESSURE: 71240 -116.474 -84.2073 204.394 -45.0145 -213.436 91.917 177.32 -5.31517 318.334 GPRESSURE: 71240 25.25 -84.2892 283.844 30.7094 -165.359 77.4237 166.998 69.2784 201.553 PRESSAVG: 71240 -210.657 -22.1267 42.2985 -13.1988 110.665 77.7425 50.1955 24.6659 -13.3738 GPRESSAVG: 71240 -214.106 -22.3492 46.9863 -6.79518 121.007 77.4107 44.6805 25.4533 -19.7307 TIMING: 71240 CPU: 223.634, 0.00312714/step Wall: 223.634, 0.00312714/step, 0.372443 hours remaining, 234.253906 MB of memory in use. ENERGY: 71240 4003.6109 20488.8521 14899.8270 244.8543 -203066.4065 3137.2590 102.5121 0.0000 51939.3671 -108250.1239 298.4963 -160189.4910 -107889.1212 298.2929 -3.8586 20.4814 767242.5731 -37.7884 -37.6101 PRESSURE: 71280 141.192 16.128 -83.9429 37.433 -103.175 66.8343 -123.875 -19.8894 69.5209 GPRESSURE: 71280 184.702 84.3435 -165.521 30.1088 -118.925 32.0123 -178.398 -25.3566 106.773 PRESSAVG: 71280 -13.4028 -52.4938 104.359 -11.9088 -47.3742 155.677 58.2736 50.2566 45.9643 GPRESSAVG: 71280 -9.64329 -35.9791 106.644 -18.6961 -53.7018 157.972 62.9953 52.758 47.7526 TIMING: 71280 CPU: 223.757, 0.00306871/step Wall: 223.757, 0.00306871/step, 0.365449 hours remaining, 234.253906 MB of memory in use. ENERGY: 71280 3975.8408 20569.7203 14920.3501 241.9062 -203056.1333 3085.8623 103.4325 0.0000 51817.4842 -108341.5368 297.7958 -160159.0211 -107992.6609 298.3560 35.8460 57.5166 768056.0868 -4.9375 -5.1975 PRESSURE: 71320 -68.8461 -55.803 346.886 -91.339 47.8535 -160.458 296.665 -180.785 73.8672 GPRESSURE: 71320 -141.595 -53.4924 343.641 -67.9098 220.917 -156.078 320.104 -212.667 54.6421 PRESSAVG: 71320 8.91353 26.1564 165.012 12.5167 101.353 -2.43009 120.761 -45.7721 -61.7961 GPRESSAVG: 71320 5.69318 6.50276 167.234 18.5318 99.3387 -7.76815 112.918 -44.3558 -56.898 TIMING: 71320 CPU: 223.88, 0.00307451/step Wall: 223.88, 0.00307452/step, 0.366106 hours remaining, 234.253906 MB of memory in use. ENERGY: 71320 3982.9016 20336.7804 14943.1609 238.7177 -203219.9819 3207.9653 110.1608 0.0000 52061.6348 -108338.6605 299.1989 -160400.2953 -107969.3939 298.8439 17.6248 44.6544 766504.3676 16.1567 16.0446 PRESSURE: 71360 136.364 214.941 47.8722 168.811 474.981 59.3491 34.4076 53.4271 519.481 GPRESSURE: 71360 296.562 146.976 43.823 138.171 433.688 69.9581 77.3569 -17.8903 493.88 PRESSAVG: 71360 63.5187 79.1211 103.433 30.481 26.1829 -45.9009 78.2673 -67.5813 84.547 GPRESSAVG: 71360 67.12 83.8948 93.8088 30.9107 28.9961 -39.9567 84.148 -74.2107 79.9863 TIMING: 71360 CPU: 224.003, 0.00307/step Wall: 224.003, 0.00307/step, 0.365535 hours remaining, 234.253906 MB of memory in use. ENERGY: 71360 3846.0619 20424.7527 14962.2430 263.1386 -202964.9003 3224.5520 118.3084 0.0000 51797.2679 -108328.5758 297.6796 -160125.8437 -107967.1271 298.8549 376.9421 408.0436 766591.0500 58.0829 58.7008 PRESSURE: 71400 55.032 -101.092 363.681 -116.733 -333.64 -126.73 282.572 -98.4086 267.406 GPRESSURE: 71400 25.616 -39.1495 350.249 -121.131 -216.282 -88.5743 201.026 -17.7043 257.083 PRESSAVG: 71400 8.55508 22.0567 111.521 -6.87906 -3.06317 -53.0322 59.6334 -40.9798 60.358 GPRESSAVG: 71400 4.19602 19.5958 116.089 -2.95683 -0.068083 -54.2167 62.2083 -29.4847 61.0279 TIMING: 71400 CPU: 224.127, 0.00310309/step Wall: 224.127, 0.00310309/step, 0.36944 hours remaining, 234.253906 MB of memory in use. ENERGY: 71400 3996.0621 20587.2004 14943.7403 241.1313 -203088.6575 3065.2285 115.6156 0.0000 51854.8234 -108284.8558 298.0104 -160139.6792 -107937.5079 298.8780 -3.7341 22.1391 765966.9650 21.9500 21.7186 PRESSURE: 71440 65.8317 42.4559 -177.457 63.3185 171.66 71.9788 -244.78 99.3546 341.786 GPRESSURE: 71440 236.718 109.037 -159.439 -29.1073 115.119 136.684 -254.563 86.4403 320.775 PRESSAVG: 71440 30.3304 34.7603 103.078 36.4195 -53.8674 54.2117 21.4666 78.2733 -83.4571 GPRESSAVG: 71440 33.5489 40.5336 112.141 23.7628 -61.1314 57.2724 11.4951 70.434 -77.5746 TIMING: 71440 CPU: 224.25, 0.00308062/step Wall: 224.25, 0.00308062/step, 0.36673 hours remaining, 234.253906 MB of memory in use. ENERGY: 71440 3924.5283 20441.2592 14966.4658 253.5548 -203182.9562 3182.7664 111.6874 0.0000 51943.0688 -108359.6256 298.5175 -160302.6944 -108005.4884 299.0962 193.0924 224.2040 766585.5064 -35.6647 -35.0524 PRESSURE: 71480 51.3064 -100.372 172.061 -79.0396 152.79 -157.385 140.765 -190.154 318.13 GPRESSURE: 71480 -58.2512 -24.7373 182.216 -58.6743 305.297 -68.6341 65.826 -210.319 351.758 PRESSAVG: 71480 -48.8199 30.9479 105.067 53.004 -1.41117 -35.7575 54.7261 -21.6396 86.5534 GPRESSAVG: 71480 -47.1316 26.1658 99.7941 60.7867 -1.06142 -36.2986 53.4401 -30.6393 85.1417 TIMING: 71480 CPU: 224.375, 0.00310931/step Wall: 224.375, 0.00310931/step, 0.370111 hours remaining, 234.253906 MB of memory in use. ENERGY: 71480 3908.2516 20442.6073 14932.7877 258.4166 -203277.2936 3287.5270 102.2304 0.0000 51935.9297 -108409.5433 298.4765 -160345.4730 -108043.9652 298.5791 174.0754 199.6011 766506.8067 12.1075 12.3162 PRESSURE: 71520 -3.06454 211.78 -85.1268 207.918 12.4955 326.407 -102.306 203.863 138.403 GPRESSURE: 71520 67.2861 51.516 -74.1257 278.228 -0.788851 242.885 -47.3372 105.606 158.63 PRESSAVG: 71520 12.8267 7.76487 87.9327 18.3393 37.4068 114.457 61.8657 31.9661 -20.0406 GPRESSAVG: 71520 7.67341 8.37343 86.8893 22.3263 42.0138 105.873 74.7255 33.984 -18.79 TIMING: 71520 CPU: 224.499, 0.00310101/step Wall: 224.499, 0.00310102/step, 0.36909 hours remaining, 234.253906 MB of memory in use. ENERGY: 71520 3925.0436 20339.5503 14878.2252 247.8317 -203253.9330 3334.8791 103.0264 0.0000 52076.6953 -108348.6814 299.2855 -160425.3767 -107980.9084 298.5594 49.2780 75.0424 767762.1955 10.0643 10.2991 PRESSURE: 71560 -12.0201 81.4734 131.218 66.8933 -358.436 145.994 193.238 -5.43644 -86.1381 GPRESSURE: 71560 -8.01773 31.0416 57.2521 37.4607 -288.303 231.649 93.467 -86.5213 -95.7031 PRESSAVG: 71560 43.8294 66.0421 16.473 50.9671 -93.4497 87.0914 40.287 -56.2483 51.4694 GPRESSAVG: 71560 48.002 57.3348 18.492 47.7015 -95.0949 90.0297 36.0812 -48.4408 49.2803 TIMING: 71560 CPU: 224.622, 0.00307086/step Wall: 224.622, 0.00307086/step, 0.365467 hours remaining, 234.253906 MB of memory in use. ENERGY: 71560 3961.6502 20600.4645 14892.3198 263.7753 -203214.0490 3122.3088 118.9541 0.0000 51879.1832 -108375.3932 298.1504 -160254.5763 -108019.7593 298.7181 -152.1979 -130.6745 767914.3043 0.6164 0.7291 PRESSURE: 71600 -86.5489 125.446 -46.0206 152.712 14.2806 76.5177 56.3958 -76.375 -474.134 GPRESSURE: 71600 -36.7286 198.103 57.2502 81.4414 -12.4011 112.037 59.8477 -127.667 -422.84 PRESSAVG: 71600 99.9162 -31.9027 -79.0329 -19.0443 -34.9892 106.273 9.79343 -42.9519 83.929 GPRESSAVG: 71600 96.0371 -19.7395 -79.9083 -35.251 -35.3139 115.569 10.3723 -49.637 88.058 TIMING: 71600 CPU: 224.745, 0.00308613/step Wall: 224.745, 0.00308613/step, 0.367249 hours remaining, 234.253906 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: 71600 3920.5018 20476.8399 14899.6562 260.8128 -202837.0940 2836.7842 121.0854 0.0000 51941.8213 -108379.5924 298.5104 -160321.4137 -108028.0276 297.8363 -182.1341 -157.3233 767965.6781 49.6187 49.5937 PRESSURE: 71640 -17.3116 94.7199 -160.617 81.9913 279.053 -2.00505 -62.6982 -113.133 551.021 GPRESSURE: 71640 5.54589 116.117 -79.0631 171.563 304.087 21.3251 -85.5077 -103.298 570.196 PRESSAVG: 71640 -106.012 40.6586 0.420573 45.3561 47.5657 -18.8253 97.4799 -148.627 -14.68 GPRESSAVG: 71640 -99.7792 34.442 -10.4509 65.8477 46.6042 -28.8448 106.376 -142.126 -19.568 TIMING: 71640 CPU: 224.869, 0.00310373/step Wall: 224.869, 0.00310373/step, 0.36931 hours remaining, 234.253906 MB of memory in use. ENERGY: 71640 3894.7278 20438.4263 14882.5351 243.1629 -202882.0007 2957.4099 119.8173 0.0000 52020.6992 -108325.2222 298.9637 -160345.9214 -107958.9309 298.2834 270.9208 293.2763 767257.9016 -24.3755 -24.2477 PRESSURE: 71680 273.383 4.86165 -102.616 -80.6338 -139.007 231.993 10.1122 190.265 -214.891 GPRESSURE: 71680 284.679 -124.663 -44.6949 -45.7713 -78.6859 131.613 -5.97828 83.8101 -211.34 PRESSAVG: 71680 -50.6513 50.607 -75.0734 10.8828 69.3936 -73.0926 27.2939 -152.649 -35.1211 GPRESSAVG: 71680 -57.4795 47.8645 -65.5622 6.33074 72.1295 -71.2886 17.3227 -155.665 -31.0223 TIMING: 71680 CPU: 224.992, 0.00307509/step Wall: 224.992, 0.00307509/step, 0.365868 hours remaining, 234.253906 MB of memory in use. ENERGY: 71680 4021.6198 20479.4626 14921.4160 256.8230 -203094.2406 3175.1341 121.2605 0.0000 51796.0481 -108322.4766 297.6726 -160118.5246 -107981.2569 298.3387 -26.8384 -1.7823 765905.0266 -5.4596 -5.4574 PRESSURE: 71720 -574.793 138.831 -38.2397 8.06366 -15.9318 -8.7981 11.7811 -2.15316 -165.584 GPRESSURE: 71720 -517.97 126.552 13.1085 -50.3797 -85.444 -26.0415 -82.2259 0.239049 -77.4629 PRESSAVG: 71720 33.2787 98.7952 -54.7799 -19.65 3.01978 -5.48757 41.3274 -16.0994 -31.3129 GPRESSAVG: 71720 36.8386 102.001 -57.6454 -28.3666 3.99656 -2.4527 39.4492 -14.1494 -36.2468 TIMING: 71720 CPU: 225.116, 0.00309387/step Wall: 225.116, 0.00309386/step, 0.368067 hours remaining, 234.253906 MB of memory in use. ENERGY: 71720 4019.6947 20539.5732 14921.9047 255.6731 -202913.9110 2717.5363 123.6478 0.0000 52081.7354 -108254.1458 299.3144 -160335.8812 -107891.3654 298.6136 -252.1027 -226.9588 765788.2431 1.6619 1.5295 PRESSURE: 71760 29.328 64.6483 141.106 -15.3754 -356.332 -27.8778 114.784 15.914 -361.76 GPRESSURE: 71760 51.8304 106.033 220.918 -47.1947 -294.001 2.60694 44.1522 -81.5905 -383.239 PRESSAVG: 71760 37.6444 47.6596 122.1 -64.4709 43.6667 13.6618 117.934 27.6306 75.5061 GPRESSAVG: 71760 35.3971 49.9943 120.552 -53.439 46.2274 15.3143 121.031 26.1403 75.7239 TIMING: 71760 CPU: 225.239, 0.00308772/step Wall: 225.239, 0.00308772/step, 0.367301 hours remaining, 234.253906 MB of memory in use. ENERGY: 71760 4005.8727 20484.5457 14946.1712 246.2169 -202971.3618 2819.9194 117.6718 0.0000 52066.6153 -108284.3488 299.2276 -160350.9641 -107921.1843 298.5994 -229.5880 -208.4701 765354.5071 52.2724 52.4495 PRESSURE: 71800 7.12957 -89.3625 -131.774 -120.996 -124.527 -156.563 -191.684 -92.9751 -86.8747 GPRESSURE: 71800 -18.9992 -86.4396 -138.681 -76.7856 -90.7264 -63.821 -140.95 -33.0383 1.44257 PRESSAVG: 71800 -51.4374 51.4743 61.2755 0.511812 -24.1979 -29.6219 17.8696 30.6802 -20.8358 GPRESSAVG: 71800 -48.2995 59.3669 66.4904 -10.4767 -29.8959 -25.6968 13.2185 27.3374 -18.1305 TIMING: 71800 CPU: 225.362, 0.00306469/step Wall: 225.362, 0.00306469/step, 0.364527 hours remaining, 234.253906 MB of memory in use. ENERGY: 71800 4058.7501 20400.9665 14865.6033 245.0970 -203300.8466 3094.9840 105.8234 0.0000 52142.5122 -108387.1101 299.6637 -160529.6223 -108028.1038 298.3080 -68.0905 -36.0943 765379.6622 -32.1570 -32.1086 PRESSURE: 71840 -271.187 -176.144 336.188 -120.322 -165.252 -219.425 204.675 -73.2676 363.445 GPRESSURE: 71840 -228.68 -120.447 284.964 -120.31 -76.5912 -355.995 258.427 71.3124 311.592 PRESSAVG: 71840 -136.851 -5.41204 142.828 12.7778 2.48714 -102.901 34.8264 14.2095 44.5156 GPRESSAVG: 71840 -136.819 -10.7119 133.81 21.7331 4.11888 -118.968 44.0126 26.7198 44.4956 TIMING: 71840 CPU: 225.485, 0.00306779/step Wall: 225.485, 0.00306778/step, 0.364862 hours remaining, 234.253906 MB of memory in use. ENERGY: 71840 4009.4633 20430.2661 14924.9757 241.7423 -202799.5854 2691.9114 106.7996 0.0000 51912.3715 -108482.0553 298.3411 -160394.4268 -108109.2370 298.4112 -24.3312 2.1072 766315.6462 -29.9493 -29.4016 PRESSURE: 71880 -41.907 73.6669 155.346 87.6986 -177.715 26.3194 12.4721 85.3675 2.45215 GPRESSURE: 71880 109.665 75.6408 143.112 14.6786 -217.044 9.59087 56.9706 80.8207 -30.5848 PRESSAVG: 71880 -18.4652 4.42947 252.497 42.4757 -101.158 -103.81 115.558 2.49794 -119.471 GPRESSAVG: 71880 -15.927 3.91287 259.23 41.8172 -101.065 -96.9567 107.106 -0.79581 -122.33 TIMING: 71880 CPU: 225.607, 0.00305005/step Wall: 225.607, 0.00305005/step, 0.362718 hours remaining, 234.253906 MB of memory in use. ENERGY: 71880 4015.1051 20560.6318 14781.3569 241.8063 -202843.7643 2982.3629 117.3110 0.0000 51781.0211 -108364.1692 297.5862 -160145.1902 -107999.5790 297.9614 -72.3899 -45.9878 766700.6634 -79.6982 -79.7740 PRESSURE: 71920 -86.1539 277.361 47.5937 277.932 32.332 -101.784 -48.1915 -83.171 413.271 GPRESSURE: 71920 -41.6752 240.415 124.844 321.757 71.4325 -181.228 -44.9402 -97.3187 411.228 PRESSAVG: 71920 144.245 55.4814 124.147 67.0556 -117.465 -50.4043 -4.01814 -3.08246 32.1863 GPRESSAVG: 71920 144.047 59.0384 126.478 58.8908 -119.662 -51.7876 1.55906 -5.61344 35.0596 TIMING: 71920 CPU: 225.73, 0.00307117/step Wall: 225.73, 0.00307117/step, 0.365196 hours remaining, 234.253906 MB of memory in use. ENERGY: 71920 3931.2472 20582.6267 14890.2188 225.0745 -203141.5160 3236.5100 114.9646 0.0000 51884.3927 -108276.4814 298.1803 -160160.8741 -107922.6034 298.4578 119.8163 146.9950 765334.9847 19.6554 19.8149 PRESSURE: 71960 -182.797 -132.355 80.2218 -131.677 -51.1526 23.1665 45.8297 27.1723 -236.448 GPRESSURE: 71960 -126.734 -68.4162 55.683 -106.606 -39.4138 126.136 -33.1968 -16.8301 -223.706 PRESSAVG: 71960 -134.734 16.1196 72.6017 13.251 29.3218 -51.6847 6.41036 -68.3169 -6.30436 GPRESSAVG: 71960 -135.473 21.2323 74.2054 13.9224 33.9809 -43.3196 -3.15532 -73.665 -11.8344 TIMING: 71960 CPU: 225.854, 0.00310266/step Wall: 225.854, 0.00310266/step, 0.368906 hours remaining, 234.253906 MB of memory in use. ENERGY: 71960 3979.8105 20518.3209 14871.0688 236.9094 -203012.9850 2975.3811 123.3150 0.0000 52018.9577 -108289.2216 298.9537 -160308.1793 -107923.6744 298.4113 -156.7992 -129.9514 766635.6088 -37.2387 -37.7755 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72000 68.6939 232.14 -42.2344 221.883 -189.97 -27.953 0.131357 54.8003 -511.408 GPRESSURE: 72000 41.1121 182.878 -31.0615 165.903 -71.4302 -31.5853 18.8031 -69.2042 -531.234 PRESSAVG: 72000 33.6055 14.1261 -34.5272 3.1824 54.338 -51.1117 -17.1283 1.74142 3.38513 GPRESSAVG: 72000 37.4319 5.02612 -37.1052 3.87424 44.4153 -52.472 -11.9487 4.72074 9.9931 TIMING: 72000 CPU: 226.019, 0.00413695/step Wall: 226.019, 0.00413695/step, 0.491837 hours remaining, 234.253906 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: 72000 4098.0706 20475.4340 14908.0254 249.1420 -203379.4029 3224.8269 125.0270 0.0000 51945.1579 -108353.7192 298.5295 -160298.8771 -107997.0060 298.8789 -210.8949 -187.1841 766084.6517 30.4429 30.6134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 PRESSURE: 72040 -540.839 -179.443 -115.538 -117.501 -267.798 -81.5523 -53.6701 9.76401 -168.687 GPRESSURE: 72040 -409.005 -109.28 -175.277 -158.72 -227.236 -18.0885 64.3564 25.6053 -249.498 PRESSAVG: 72040 69.7088 -5.67588 -86.8458 21.7907 32.5886 -20.9608 -29.5527 69.1738 47.7365 GPRESSAVG: 72040 64.4287 1.72519 -87.5432 24.1518 39.8861 -25.3113 -28.2108 68.6324 45.0879 TIMING: 72040 CPU: 226.146, 0.00317805/step Wall: 226.146, 0.00317805/step, 0.3778 hours remaining, 234.253906 MB of memory in use. ENERGY: 72040 3992.9056 20641.6670 14956.6897 245.0752 -203185.5542 3143.1421 119.4744 0.0000 51685.3437 -108401.2565 297.0364 -160086.6002 -108054.0856 298.3728 -325.7747 -295.2465 767095.5602 50.0113 49.8009 PRESSURE: 72080 94.5336 -63.3463 61.6572 13.5588 426.41 -27.6702 169.476 37.5429 167.277 GPRESSURE: 72080 47.6266 -69.667 27.9521 16.3048 518.743 -99.1318 181.924 -63.3955 195.247 PRESSAVG: 72080 41.6112 -59.7515 -2.91578 11.265 -48.2169 10.568 71.8263 88.1665 80.3666 GPRESSAVG: 72080 41.6143 -73.3312 -0.451998 16.2864 -48.3534 6.84525 66.9329 87.788 81.0867 TIMING: 72080 CPU: 226.27, 0.00310148/step Wall: 226.27, 0.00310148/step, 0.368662 hours remaining, 234.253906 MB of memory in use. ENERGY: 72080 3967.5673 20311.3123 14892.0079 230.4845 -203195.8331 3356.5128 109.7640 0.0000 51995.6668 -108332.5176 298.8198 -160328.1844 -107964.2115 298.3250 229.4069 253.8723 766630.8513 24.5870 24.7825 PRESSURE: 72120 326.41 -141.226 -359.764 -101.006 67.3864 -341.111 -257.016 -279.823 281.334 GPRESSURE: 72120 378.866 -266.906 -360.764 -64.7022 88.9034 -176.852 -222.664 -191.072 278.568 PRESSAVG: 72120 -66.6014 -64.5467 -183.329 9.33278 -36.9333 -46.8986 -70.3839 26.7174 -77.4467 GPRESSAVG: 72120 -63.966 -59.7619 -188.22 7.23589 -36.4614 -36.1447 -58.5514 32.6034 -80.9256 TIMING: 72120 CPU: 226.393, 0.00306426/step Wall: 226.393, 0.00306426/step, 0.364205 hours remaining, 234.253906 MB of memory in use. ENERGY: 72120 4016.8580 20602.6065 14915.3631 255.0993 -203403.6083 3317.1418 112.8278 0.0000 51881.9867 -108301.7250 298.1665 -160183.7117 -107959.5379 298.1988 225.0435 248.7790 765948.2952 -60.3271 -60.4510 PRESSURE: 72160 -221.091 253.724 -67.8361 194.923 70.4073 52.6261 -32.161 62.4994 -45.4349 GPRESSURE: 72160 -219.871 293.55 -93.5361 178.95 84.8438 49.2882 17.5446 23.8215 17.6027 PRESSAVG: 72160 -28.7296 59.4602 -46.6724 49.6448 74.3618 -21.0819 27.778 27.3123 18.3126 GPRESSAVG: 72160 -26.977 57.4092 -40.4244 53.1978 67.9188 -17.2706 17.8775 17.1405 22.519 TIMING: 72160 CPU: 226.516, 0.00307728/step Wall: 226.516, 0.00307728/step, 0.365717 hours remaining, 234.253906 MB of memory in use. ENERGY: 72160 3990.1673 20692.2950 14930.6487 241.9044 -202836.9223 2895.9691 117.1192 0.0000 51680.1903 -108288.6282 297.0068 -159968.8186 -107930.1186 298.1410 -65.3728 -39.1416 766958.3269 21.3149 21.1536 PRESSURE: 72200 -272.368 68.6828 265.419 22.4457 -154.729 53.7598 165.276 -20.3344 200.282 GPRESSURE: 72200 -134.362 66.0463 320.628 -44.1104 -139.509 16.3798 100.271 -10.9751 105.337 PRESSAVG: 72200 33.3585 134.13 -47.9398 73.5547 -83.4802 50.3608 -85.668 8.18451 74.6683 GPRESSAVG: 72200 27.4925 131.546 -51.3495 76.3276 -74.9774 41.0916 -78.954 12.2996 71.5802 TIMING: 72200 CPU: 226.639, 0.00308219/step Wall: 226.639, 0.00308219/step, 0.366267 hours remaining, 234.253906 MB of memory in use. ENERGY: 72200 3957.9934 20587.1846 14940.7194 253.1810 -202974.8092 2965.0767 123.9598 0.0000 51790.2328 -108356.4615 297.6392 -160146.6943 -107998.2915 297.4772 -75.6051 -56.1781 767095.7191 8.1822 8.0318 PRESSURE: 72240 -209.826 205.295 290.78 148.973 6.96951 153.299 125.27 49.6939 -65.1816 GPRESSURE: 72240 -278.142 285.131 311 110.584 118.836 108.272 49.3483 81.801 -25.9611 PRESSAVG: 72240 -107.476 35.094 195.627 -17.7861 88.6207 80.7598 53.1479 -10.8836 -35.3607 GPRESSAVG: 72240 -100.181 33.534 198.94 -21.7944 81.685 86.0262 48.4402 -10.4849 -35.9361 TIMING: 72240 CPU: 226.762, 0.00306356/step Wall: 226.762, 0.00306356/step, 0.364019 hours remaining, 234.253906 MB of memory in use. ENERGY: 72240 3902.6780 20380.1088 14979.6158 222.5805 -202760.6637 2778.4674 123.1671 0.0000 51965.1842 -108408.8618 298.6446 -160374.0461 -108048.7111 298.0082 -89.3461 -61.7557 766970.1334 -18.0722 -18.1440 PRESSURE: 72280 -155.668 52.5929 172.983 23.977 -31.4634 102.377 19.6169 -44.8748 -149.229 GPRESSURE: 72280 -125.945 -87.9427 158.78 24.0207 26.9002 112.831 150.961 -87.1048 -159.308 PRESSAVG: 72280 13.5455 42.2904 166.609 -0.0209918 -53.6629 84.6649 -0.254639 -37.7254 37.2726 GPRESSAVG: 72280 8.96034 51.0655 164.508 2.35643 -55.3082 80.6624 2.58995 -28.8167 43.5874 TIMING: 72280 CPU: 226.884, 0.0030539/step Wall: 226.884, 0.0030539/step, 0.362837 hours remaining, 234.253906 MB of memory in use. ENERGY: 72280 4059.6938 20409.2935 14998.5545 246.9749 -202923.1738 2938.4902 114.5956 0.0000 51640.2255 -108515.3457 296.7771 -160155.5712 -108153.4966 298.0208 -112.1201 -86.1176 766840.8067 -0.9483 -0.9201 LDB: ============= START OF LOAD BALANCING ============== 240.079 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 240.079 LDB: =============== DONE WITH MIGRATION ================ 240.081 PRESSURE: 72320 -297.163 -266.139 -88.4968 -233.61 -370.683 -137.819 -156.715 -246.664 -71.1655 GPRESSURE: 72320 -300.108 -126.014 -59.0342 -171.97 -312.595 -102.841 -136.996 -302.533 -54.9385 PRESSAVG: 72320 -49.5386 -11.8807 60.0204 -9.75061 33.3066 67.0807 -53.4671 -73.7972 -18.4342 GPRESSAVG: 72320 -50.9678 -17.2649 56.8507 -11.5774 35.268 64.0156 -51.4015 -77.1484 -20.0638 TIMING: 72320 CPU: 227.009, 0.0031334/step Wall: 227.009, 0.0031334/step, 0.372248 hours remaining, 233.156250 MB of memory in use. ENERGY: 72320 3931.0453 20351.7601 14963.3388 262.9251 -202997.9708 2790.8698 118.0836 0.0000 51980.4377 -108599.5105 298.7323 -160579.9481 -108228.3821 297.5076 -246.3372 -222.5469 768053.2103 -11.5554 -11.9212 PRESSURE: 72360 -253.937 66.2809 30.4158 71.9284 -201.549 146.582 17.2583 140.317 -234.248 GPRESSURE: 72360 -246.117 -8.13603 40.8713 2.46031 -168.646 146.36 -14.8657 167.744 -203.734 PRESSAVG: 72360 98.8788 -76.9789 -23.9119 -52.1584 -29.4673 59.7364 -50.7907 4.18747 -58.7822 GPRESSAVG: 72360 99.9264 -71.9426 -14.0794 -59.6458 -29.8977 62.8833 -54.5095 12.8162 -60.1601 TIMING: 72360 CPU: 227.133, 0.00308429/step Wall: 227.133, 0.00308429/step, 0.366379 hours remaining, 233.195312 MB of memory in use. ENERGY: 72360 3963.2726 20387.0298 14993.0631 248.6341 -202967.0650 2890.5645 112.9035 0.0000 51836.1914 -108535.4060 297.9033 -160371.5974 -108167.6262 297.8641 -229.9114 -206.1657 767006.1305 3.5431 3.2895 LDB: ============= START OF LOAD BALANCING ============== 240.39 LDB: Largest compute 6987 load 0.028945 is 14.8% of average load 0.194954 LDB: Average compute 0.004408 is 2.3% of average load 0.194954 LDB: TIME 240.393 LOAD: AVG 0.194954 MAX 0.213458 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.195 MB LDB: TIME 240.393 LOAD: AVG 0.194954 MAX 0.213458 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.195 MB LDB: TIME 240.394 LOAD: AVG 0.194954 MAX 0.213458 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.195 MB LDB: ============== END OF LOAD BALANCING =============== 240.396 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 240.4 PRESSURE: 72400 -212.013 266.898 170.6 258.433 -128.822 -298.182 129.189 -203.011 488.695 GPRESSURE: 72400 -119.556 291.375 144.107 279.514 -104.327 -260.639 144.417 -217.826 445.253 PRESSAVG: 72400 17.4909 25.7607 64.5912 27.5814 -4.70602 -22.8604 31.8733 43.8393 29.4171 GPRESSAVG: 72400 18.9463 17.1603 52.9885 35.4876 -2.09247 -32.7576 25.2745 37.9674 27.8116 TIMING: 72400 CPU: 227.267, 0.00336964/step Wall: 227.267, 0.00336964/step, 0.400239 hours remaining, 232.992188 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: 72400 3933.0188 20359.6705 14904.7373 246.8157 -203110.2566 3154.6268 117.3514 0.0000 51858.5835 -108535.4526 298.0320 -160394.0361 -108180.0739 297.4135 49.2864 73.7899 767369.2639 14.0673 14.8885 PRESSURE: 72440 42.7613 84.8823 231.16 92.4416 104.22 217.546 189.914 333.68 -82.6296 GPRESSURE: 72440 5.52715 -57.3527 197.427 136.329 208.971 163.482 274.527 292.706 -58.8719 PRESSAVG: 72440 -93.5686 3.77652 110.742 -3.92135 56.7769 -22.8463 70.6676 80.6561 51.9062 GPRESSAVG: 72440 -93.7042 -3.03258 122.098 14.4283 55.8061 -25.0622 77.7611 77.916 52.5698 TIMING: 72440 CPU: 227.391, 0.00308901/step Wall: 227.391, 0.00308901/step, 0.366871 hours remaining, 233.031250 MB of memory in use. ENERGY: 72440 3937.8461 20255.4956 14937.1909 223.1475 -202787.9001 2967.9798 107.2360 0.0000 51854.6667 -108504.3376 298.0095 -160359.0043 -108140.5638 297.1467 21.4505 51.8755 767430.0033 5.0382 4.8906 PRESSURE: 72480 -219.848 -116.214 200.499 -105.408 -43.8628 -202.878 206.694 -83.3385 570.496 GPRESSURE: 72480 -69.9486 -112.019 166.479 -89.2021 -97.9328 -176.643 143.397 69.9731 548.946 PRESSAVG: 72480 -6.98661 -43.3134 71.6284 -32.2342 -49.0958 -52.7881 31.6607 63.3065 3.82003 GPRESSAVG: 72480 -6.09162 -32.5176 66.127 -50.9514 -45.3291 -42.8657 30.2838 68.8347 -1.02501 TIMING: 72480 CPU: 227.514, 0.00306746/step Wall: 227.514, 0.00306745/step, 0.364277 hours remaining, 233.031250 MB of memory in use. ENERGY: 72480 3885.7145 20646.8820 14930.5753 244.7036 -202383.7236 2746.3279 124.6505 0.0000 51365.3921 -108439.4776 295.1976 -159804.8696 -108090.9608 296.6364 102.2617 127.0215 768394.0134 -17.4208 -17.4819 PRESSURE: 72520 80.3027 26.6866 -86.4796 20.0563 219.902 -81.456 -26.7733 33.5662 82.4706 GPRESSURE: 72520 132.259 83.8123 -36.1241 57.4584 241.985 -155.149 67.8954 115.414 90.4053 PRESSAVG: 72520 -46.3136 -60.1299 10.3489 -61.3512 -4.6181 -189.701 57.9464 -62.4499 -36.3202 GPRESSAVG: 72520 -45.2646 -62.1437 8.90278 -59.8506 -12.2497 -194.906 53.9577 -69.6534 -29.0265 TIMING: 72520 CPU: 227.638, 0.00309477/step Wall: 227.638, 0.00309477/step, 0.367487 hours remaining, 233.031250 MB of memory in use. ENERGY: 72520 3977.6057 20558.9804 14881.5783 244.7225 -202778.9356 2879.8903 114.3545 0.0000 51698.5897 -108423.2143 297.1125 -160121.8039 -108081.4863 297.2333 127.5586 154.8831 766834.3800 -29.0840 -28.8469 PRESSURE: 72560 -284.079 -53.1729 -18.9319 -22.1822 -57.3342 -275.553 31.4731 -194.879 -2.02871 GPRESSURE: 72560 -222.342 -119.767 -48.7644 9.62683 -22.277 -248.237 -14.542 -193.162 -14.1698 PRESSAVG: 72560 -33.1705 -95.3315 -53.9558 -83.292 56.9422 -98.431 8.48125 6.51685 -55.9891 GPRESSAVG: 72560 -32.3982 -91.6362 -59.3412 -87.6176 61.077 -90.8031 9.01508 8.98713 -59.578 TIMING: 72560 CPU: 227.76, 0.0030675/step Wall: 227.76, 0.0030675/step, 0.364214 hours remaining, 233.031250 MB of memory in use. ENERGY: 72560 3921.6609 20510.4927 14918.7332 240.7418 -202836.3359 2908.4585 121.8680 0.0000 51806.3062 -108408.0745 297.7316 -160214.3807 -108049.8168 298.4381 -114.4806 -86.2631 766076.0038 -10.7391 -10.2997 PRESSURE: 72600 -237.096 -300.924 64.5428 -242.381 -267.375 -168.07 127.225 -157.684 -122.36 GPRESSURE: 72600 -198.907 -255.75 153.153 -208.081 -221.705 -184.449 113.458 -159.59 -137.253 PRESSAVG: 72600 -71.8374 -75.8151 18.4104 -27.3676 121.041 -152.048 69.0784 -108.111 -10.8165 GPRESSAVG: 72600 -72.0978 -85.531 22.3183 -24.0457 116.795 -159.105 69.6297 -110.723 -7.81615 TIMING: 72600 CPU: 227.884, 0.00308902/step Wall: 227.884, 0.00308902/step, 0.366736 hours remaining, 233.031250 MB of memory in use. ENERGY: 72600 3980.1676 20507.5233 14917.1071 246.6692 -202991.3634 2964.5088 120.2879 0.0000 51942.4518 -108312.6478 298.5140 -160255.0997 -107964.2694 298.6471 -208.9434 -185.9548 765982.3830 12.7958 12.2935 PRESSURE: 72640 -191.025 228.407 100.565 237.993 256.795 121.256 198.791 101.362 -181.308 GPRESSURE: 72640 -185.873 210.229 53.7853 147.602 305.651 127.962 153.381 122.788 -157.206 PRESSAVG: 72640 -38.3618 -83.4583 -103.789 -51.0875 118.254 -14.7954 -9.86463 -22.2265 45.8135 GPRESSAVG: 72640 -44.1146 -88.7122 -98.0016 -46.9591 130.144 -0.316366 -2.88835 -25.1097 39.9766 TIMING: 72640 CPU: 228.007, 0.00308016/step Wall: 228.007, 0.00308016/step, 0.36565 hours remaining, 233.101562 MB of memory in use. ENERGY: 72640 3971.3611 20540.8916 14867.1032 226.9404 -203078.7875 3109.9057 110.9577 0.0000 51885.4653 -108366.1625 298.1865 -160251.6278 -108018.0001 298.6227 -38.5129 -12.4764 766235.0471 41.9018 42.0020 PRESSURE: 72680 67.9735 73.762 -8.76672 105.604 -7.94705 -190.819 47.8026 -202.271 5.59281 GPRESSURE: 72680 112.896 132.513 -12.4241 154.589 80.3566 -200.815 43.2063 -190.383 -54.1623 PRESSAVG: 72680 -90.0178 50.0981 -103.806 75.8019 22.3756 0.968252 -24.3059 -19.8815 0.850919 GPRESSAVG: 72680 -89.4738 54.6597 -106.589 69.0269 18.6707 -5.42661 -27.4838 -16.001 3.72942 TIMING: 72680 CPU: 228.131, 0.00309555/step Wall: 228.131, 0.00309555/step, 0.367441 hours remaining, 233.101562 MB of memory in use. ENERGY: 72680 3961.4103 20463.3191 14846.0644 262.2737 -203004.1951 3188.0640 112.5974 0.0000 51843.4950 -108326.9713 297.9453 -160170.4663 -107976.2006 298.2211 21.8731 46.3634 767190.7399 -22.2637 -22.3579 PRESSURE: 72720 354.8 266.445 -77.223 246.168 -122.279 -98.423 -71.1554 -81.5234 -229.197 GPRESSURE: 72720 355.652 202.01 -137.841 341.291 -91.644 -109.74 28.9761 -120.116 -185.997 PRESSAVG: 72720 39.6488 -18.9017 15.8364 -9.77521 20.045 7.99073 45.483 15.114 -49.3557 GPRESSAVG: 72720 40.1288 -11.0313 13.2692 4.5252 19.9051 4.65766 43.1326 8.92695 -49.0418 TIMING: 72720 CPU: 228.255, 0.00310186/step Wall: 228.255, 0.00310186/step, 0.368157 hours remaining, 233.101562 MB of memory in use. ENERGY: 72720 3972.4959 20469.1251 14900.1033 251.4648 -203099.7572 3026.1486 118.7342 0.0000 51936.0267 -108425.6585 298.4771 -160361.6852 -108061.0530 298.1803 1.1079 26.0035 766016.4785 3.4460 3.6640 PRESSURE: 72760 47.7994 87.5427 116.441 10.08 -49.5285 245.262 55.8528 286.819 313.891 GPRESSURE: 72760 111.203 70.5948 35.6416 -29.2163 -4.03904 290.727 -7.76764 217.609 291.426 PRESSAVG: 72760 -98.3118 103.756 47.3171 57.5254 21.4623 -26.9114 14.573 4.07175 -5.50095 GPRESSAVG: 72760 -95.6957 101.097 45.6755 45.3006 18.8488 -23.705 15.9343 15.1634 -5.98529 TIMING: 72760 CPU: 228.378, 0.00307284/step Wall: 228.378, 0.00307284/step, 0.364678 hours remaining, 233.101562 MB of memory in use. ENERGY: 72760 3885.2630 20354.2423 14824.3251 266.7576 -202976.6272 3107.5550 124.9204 0.0000 51931.7036 -108481.8602 298.4522 -160413.5638 -108122.9951 298.2156 104.0539 132.8634 766703.9369 -27.4502 -27.6107 PRESSURE: 72800 273.915 166.047 -78.9298 112.338 107.091 -29.4829 -163.277 15.0501 26.9646 GPRESSURE: 72800 315.856 291.168 -27.5495 162.176 72.1596 -29.4393 -186.172 111.239 94.9169 PRESSAVG: 72800 -32.8009 149.476 155.491 83.2057 23.3131 -48.3165 68.6831 -4.31504 -15.7846 GPRESSAVG: 72800 -29.1011 158.576 164.477 79.799 21.4986 -45.1044 64.1689 -7.29908 -19.5362 TIMING: 72800 CPU: 228.501, 0.00308544/step Wall: 228.501, 0.00308544/step, 0.366139 hours remaining, 233.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 72800 4042.1728 20446.9120 14814.6870 257.6455 -202872.2087 2945.4096 121.0511 0.0000 51725.8540 -108518.4766 297.2692 -160244.3306 -108156.5097 298.0426 135.9903 160.9775 766517.4973 -8.4241 -9.0462 PRESSURE: 72840 172.144 171.01 -257.562 123.049 -53.5684 127.794 -239.865 240.895 -384.381 GPRESSURE: 72840 170.037 89.1669 -266.392 -65.0554 -36.9524 102.363 -127.053 170.58 -330.189 PRESSAVG: 72840 8.9213 120.5 -6.04226 69.5575 11.8039 -58.8555 -36.6111 13.0648 -23.2023 GPRESSAVG: 72840 1.97729 115.475 -11.4221 66.1681 13.1575 -57.846 -27.3858 9.50214 -16.8239 TIMING: 72840 CPU: 228.626, 0.00310765/step Wall: 228.626, 0.00310764/step, 0.368739 hours remaining, 233.101562 MB of memory in use. ENERGY: 72840 3921.2091 20585.1508 14825.8176 255.1506 -203022.6536 2806.7087 111.3664 0.0000 52027.3942 -108489.8562 299.0021 -160517.2504 -108135.2550 298.1876 -88.6019 -65.7017 765815.4720 -0.8257 -0.5630 PRESSURE: 72880 -213.849 89.174 82.8897 88.0649 329.924 -174.154 102.68 -100.073 -391.344 GPRESSURE: 72880 -153.977 258.051 151.347 23.3429 333.82 -127.904 -18.1437 -181.589 -397.536 PRESSAVG: 72880 -56.0067 4.52997 23.6995 -15.5775 64.4869 -119.703 56.0095 -22.2988 -21.1682 GPRESSAVG: 72880 -52.3148 1.6352 28.6027 -11.8324 65.6548 -122.238 41.3588 -26.2481 -26.3883 TIMING: 72880 CPU: 228.751, 0.00312583/step Wall: 228.751, 0.00312584/step, 0.370863 hours remaining, 233.101562 MB of memory in use. ENERGY: 72880 3966.6501 20442.0406 14830.8492 245.2999 -202727.0252 2727.0169 106.5597 0.0000 52008.7676 -108399.8413 298.8951 -160408.6089 -108046.3669 298.3482 -91.7567 -72.5645 765801.0195 -4.2294 -4.3494 PRESSURE: 72920 49.5519 18.302 50.6415 -1.96568 -86.1214 -150.853 26.0246 -68.2133 -26.5108 GPRESSURE: 72920 20.7939 11.9856 -24.4517 -103.107 -9.95948 -117.256 28.415 -24.5386 19.3344 PRESSAVG: 72920 -12.057 -13.4272 -38.1441 -27.8207 172.424 -149.248 -43.597 -68.4081 -20.8861 GPRESSAVG: 72920 -14.6875 -3.84964 -44.312 -33.5878 171.721 -155.428 -41.2378 -58.8236 -17.646 TIMING: 72920 CPU: 228.875, 0.00310826/step Wall: 228.875, 0.00310825/step, 0.368743 hours remaining, 233.101562 MB of memory in use. ENERGY: 72920 3964.2530 20308.2293 14901.8386 244.5895 -203008.0360 3038.9763 116.4547 0.0000 52033.8235 -108399.8709 299.0391 -160433.6945 -108043.0081 298.4160 -21.0267 10.0563 766014.3754 46.4937 46.4626 PRESSURE: 72960 -110.683 -160.498 184.189 -132.342 528.8 -101.4 210.296 -62.4008 93.3094 GPRESSURE: 72960 -17.6569 -214.67 124.729 -125.763 407.433 -185.324 310.479 -63.0149 185.769 PRESSAVG: 72960 -44.1235 -14.43 37.7333 -13.8275 63.1222 -12.2877 26.2377 41.1992 -17.0951 GPRESSAVG: 72960 -44.3216 -15.5879 36.4435 -12.3933 65.912 -10.2636 31.7039 43.7774 -21.5959 TIMING: 72960 CPU: 228.999, 0.00309211/step Wall: 228.999, 0.00309211/step, 0.366793 hours remaining, 233.101562 MB of memory in use. ENERGY: 72960 3937.3504 20598.2567 14852.7103 248.3464 -202830.5921 2961.6160 119.0899 0.0000 51803.8448 -108309.3777 297.7174 -160113.2224 -107949.5462 297.4671 170.4758 191.8485 766027.2877 0.6345 -0.0018 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73000 230.454 -245.985 252.663 -189.938 -139.602 -69.578 270.897 -54.7001 118.427 GPRESSURE: 73000 219.657 -293.139 291.086 -107.453 -40.7563 -46.2966 196.003 -109.196 110.226 PRESSAVG: 73000 -24.9265 -120.736 132.146 -68.9148 -8.31385 3.11764 167.429 30.4274 -49.5432 GPRESSAVG: 73000 -26.4918 -122.712 131.391 -61.2346 -12.2956 3.84721 175.663 22.6144 -43.2119 TIMING: 73000 CPU: 229.163, 0.00411312/step Wall: 229.163, 0.00411312/step, 0.487862 hours remaining, 233.101562 MB of memory in use. ENERGY: 73000 4017.6508 20497.9223 14846.9491 243.8003 -203073.9749 3151.9911 113.4457 0.0000 51949.1199 -108253.0957 298.5523 -160202.2155 -107893.2401 298.4015 69.7595 96.3755 765315.8546 -27.5945 -27.3331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 PRESSURE: 73040 -299.849 25.0259 83.768 93.1318 39.7612 32.027 106.265 -14.4247 -423.712 GPRESSURE: 73040 -205.14 -17.5633 -22.8573 35.5004 -17.5702 161.748 77.7832 -97.8471 -372.952 PRESSAVG: 73040 125.432 -34.1688 107.025 30.8825 18.9717 -34.6351 130.998 -60.2955 94.7279 GPRESSAVG: 73040 123.3 -36.4272 113.546 33.9424 18.6804 -37.0512 121.584 -59.3653 95.2483 TIMING: 73040 CPU: 229.291, 0.00319878/step Wall: 229.291, 0.00319878/step, 0.379375 hours remaining, 233.101562 MB of memory in use. ENERGY: 73040 3971.2787 20545.8498 14827.5726 235.9814 -203082.7734 3030.5293 108.5137 0.0000 52121.7713 -108241.2764 299.5445 -160363.0478 -107884.9381 299.4127 -227.9332 -198.5542 764389.1142 79.7105 79.0762 PRESSURE: 73080 37.8003 73.9816 212.689 104.167 -72.4849 83.7645 184.87 41.7833 -352.996 GPRESSURE: 73080 39.1296 108.038 183.814 -28.3475 1.12978 71.9693 230.506 72.5011 -350.288 PRESSAVG: 73080 -66.4642 -43.3478 63.1884 5.74384 -1.2354 86.041 56.7019 36.0463 -67.1274 GPRESSAVG: 73080 -64.8157 -39.7596 60.2027 -5.32503 -2.75872 87.0446 54.8098 39.4715 -68.049 TIMING: 73080 CPU: 229.414, 0.0030636/step Wall: 229.414, 0.0030636/step, 0.363309 hours remaining, 233.101562 MB of memory in use. ENERGY: 73080 3912.8223 20548.4976 14887.9459 266.6453 -202825.3825 3027.6984 116.4733 0.0000 51847.4992 -108217.8005 297.9683 -160065.2997 -107854.4882 298.2860 -129.2270 -103.3427 764049.2185 -44.9423 -45.2078 PRESSURE: 73120 276.754 6.75451 152.002 10.268 -119.644 19.0534 123.757 24.6154 -114.344 GPRESSURE: 73120 217.68 -71.865 152.771 -14.9699 -27.4232 44.8517 129.906 -14.0846 -44.343 PRESSAVG: 73120 55.1945 -55.4009 80.8233 -35.5724 20.4465 -0.43938 52.5366 -25.9806 -40.9243 GPRESSAVG: 73120 55.0339 -58.4184 83.5989 -24.5932 25.4623 2.36265 60.759 -21.0845 -46.4773 TIMING: 73120 CPU: 229.537, 0.00308912/step Wall: 229.537, 0.00308912/step, 0.366301 hours remaining, 233.101562 MB of memory in use. ENERGY: 73120 3992.0445 20389.3010 14894.5650 257.9241 -202913.9386 3133.9758 109.4003 0.0000 51888.3775 -108248.3503 298.2032 -160136.7278 -107888.2491 298.4402 14.2552 48.6379 764382.3992 11.5722 11.3396 PRESSURE: 73160 -20.3992 -186.922 108.197 -171.098 2.43007 -34.6833 82.6739 -38.2011 -65.0728 GPRESSURE: 73160 95.9062 -226.362 180.271 -204.552 -92.5808 -100.291 2.82318 -16.4144 -21.599 PRESSAVG: 73160 17.1587 -33.0544 49.1438 -26.4479 -16.5988 -2.56016 17.7738 3.62749 -61.5693 GPRESSAVG: 73160 22.4719 -40.8995 45.6009 -37.6935 -19.8125 -5.52288 11.1042 -6.49402 -65.9921 TIMING: 73160 CPU: 229.661, 0.00309266/step Wall: 229.661, 0.00309266/step, 0.366686 hours remaining, 233.101562 MB of memory in use. ENERGY: 73160 4069.3460 20509.6408 14834.6224 267.9981 -203044.1303 2925.8635 108.6175 0.0000 52197.8402 -108130.2019 299.9817 -160328.0421 -107769.4714 298.5984 -27.6807 -6.0912 764754.9104 -20.3364 -21.1109 PRESSURE: 73200 -24.6049 92.5575 151.583 114.623 -288.038 -73.7085 141.137 -139.673 32.5006 GPRESSURE: 73200 -47.406 112.224 72.3309 17.2774 -194.366 2.19189 145.249 -218.827 59.0875 PRESSAVG: 73200 80.454 -26.671 12.0709 -8.46242 40.2638 -165.667 -7.55512 -204.182 -16.7621 GPRESSAVG: 73200 74.9225 -21.9206 18.0232 -8.05004 46.8669 -160.932 0.683883 -202.976 -18.0194 TIMING: 73200 CPU: 229.784, 0.00308613/step Wall: 229.784, 0.00308613/step, 0.365878 hours remaining, 233.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73200 3995.7406 20351.9946 14903.1708 264.4797 -203091.2531 2986.6993 113.9074 0.0000 52340.2796 -108134.9811 300.8003 -160475.2606 -107764.0139 299.4783 -93.3809 -60.8949 765173.6345 34.6519 34.5900 PRESSURE: 73240 233.773 -170.471 33.6647 -156.103 255.585 42.8758 63.6504 13.1093 224.384 GPRESSURE: 73240 246.294 -210.586 88.7426 -93.371 295.862 96.4704 53.8952 -85.7728 237.08 PRESSAVG: 73240 -58.5475 5.73726 46.4482 23.6218 30.4686 -40.7662 65.3367 -100.923 67.625 GPRESSAVG: 73240 -58.3094 7.60687 44.0854 36.0895 20.4575 -41.4198 58.3186 -99.6063 75.6698 TIMING: 73240 CPU: 229.907, 0.00305582/step Wall: 229.907, 0.00305582/step, 0.36225 hours remaining, 233.101562 MB of memory in use. ENERGY: 73240 3891.7177 20354.9418 14958.9417 257.1616 -203371.3072 3361.2126 126.9074 0.0000 52130.9714 -108289.4529 299.5974 -160420.4243 -107916.4077 298.6990 237.9141 259.7452 764496.4947 13.1820 12.6060 PRESSURE: 73280 162.436 -114.2 -138.134 -104.005 -374.047 -82.4329 -57.2186 -22.5129 552.785 GPRESSURE: 73280 180.114 -80.2835 -173.403 -214.7 -257.87 -31.0963 166.694 -6.92001 481.63 PRESSAVG: 73280 -28.956 -172.569 56.4037 -148.937 -56.4063 -145.869 102.812 -125.692 18.818 GPRESSAVG: 73280 -24.7419 -175.979 54.4522 -157.035 -56.257 -147.619 99.8801 -119.577 14.2615 TIMING: 73280 CPU: 230.03, 0.00308277/step Wall: 230.03, 0.00308277/step, 0.365411 hours remaining, 233.101562 MB of memory in use. ENERGY: 73280 3911.2226 20380.2012 14954.5428 240.0068 -203183.2187 3062.3157 121.7016 0.0000 52235.0102 -108278.2178 300.1953 -160513.2281 -107899.9810 298.2672 113.7248 134.6245 764865.5667 -22.1815 -22.2458 PRESSURE: 73320 -44.0428 -90.2338 121.024 -114.544 114.296 -20.3918 219.672 56.6179 -7.60407 GPRESSURE: 73320 -11.3479 -170.599 90.355 -171.107 199.312 -2.53527 191.213 80.7233 -50.1008 PRESSAVG: 73320 -65.8773 -53.3265 45.5159 -68.7026 -22.7231 -222.141 143.018 -144.467 -90.2556 GPRESSAVG: 73320 -74.9319 -55.0584 46.8984 -63.7757 -20.7221 -219.46 143.472 -148.88 -83.3061 TIMING: 73320 CPU: 230.154, 0.0030935/step Wall: 230.154, 0.0030935/step, 0.366648 hours remaining, 233.101562 MB of memory in use. ENERGY: 73320 4031.3633 20391.3087 14915.9677 267.8941 -202809.8156 2966.1837 113.1821 0.0000 51851.7574 -108272.1588 297.9928 -160123.9161 -107909.3121 298.4116 20.8832 45.9543 765481.1535 -59.6187 -59.6534 PRESSURE: 73360 -147.789 23.1249 141.35 4.11841 -98.0997 -227.752 200.068 -218.458 326.339 GPRESSURE: 73360 -146.79 26.1422 191.715 15.531 -10.3883 -163.613 199.581 -280.944 294.598 PRESSAVG: 73360 -32.9462 -85.6052 13.6059 -108.472 48.6138 -75.7076 97.9231 -32.7157 67.0831 GPRESSAVG: 73360 -26.9682 -76.5135 15.2842 -115.531 49.663 -81.3364 101.748 -31.8548 60.3437 TIMING: 73360 CPU: 230.277, 0.00307879/step Wall: 230.277, 0.0030788/step, 0.364872 hours remaining, 233.101562 MB of memory in use. ENERGY: 73360 3984.9609 20501.1289 14925.3256 264.3123 -203025.7450 2903.2347 102.2624 0.0000 51936.9467 -108407.5735 298.4823 -160344.5202 -108035.5803 298.2073 26.8169 45.8068 765519.8902 27.5836 27.6795 PRESSURE: 73400 -84.0638 87.1212 -113.545 65.6258 -325.401 53.4335 -123.964 22.3404 -237.987 GPRESSURE: 73400 -77.5022 175.632 -30.9931 88.5919 -329.696 128.624 -227.953 -33.0191 -161.2 PRESSAVG: 73400 -103.747 15.3597 -2.78844 -3.64097 25.0173 -48.4845 17.3964 -61.4534 -1.56972 GPRESSAVG: 73400 -99.8635 10.3413 -8.30438 -1.11919 22.5622 -40.6725 8.20499 -58.3 -1.63179 TIMING: 73400 CPU: 230.4, 0.00307268/step Wall: 230.4, 0.00307268/step, 0.364112 hours remaining, 233.101562 MB of memory in use. ENERGY: 73400 3987.6894 20369.6568 14923.1608 239.1977 -202650.5048 2662.7034 111.6324 0.0000 51977.5785 -108378.8858 298.7159 -160356.4642 -108022.9896 298.3961 -215.8171 -189.4663 766417.2547 -26.7665 -26.3110 PRESSURE: 73440 23.1879 207.098 203.513 201.835 4.49844 -69.4512 156.794 -55.0373 181.867 GPRESSURE: 73440 -12.4226 212.163 224.713 86.4386 64.6628 -100.286 153.816 -50.6666 226.882 PRESSAVG: 73440 -11.7975 98.2676 58.2035 80.2381 57.1819 -27.5105 18.2536 -37.1639 20.6425 GPRESSAVG: 73440 -14.2183 95.3483 62.6858 80.5332 57.3719 -30.7521 28.1416 -48.5171 22.6139 TIMING: 73440 CPU: 230.523, 0.00308778/step Wall: 230.523, 0.00308778/step, 0.365867 hours remaining, 233.304688 MB of memory in use. ENERGY: 73440 3947.6104 20571.4252 14893.4715 260.5694 -203158.4613 2927.4029 113.2909 0.0000 52099.7221 -108344.9688 299.4178 -160444.6909 -107974.3237 298.8581 69.8513 93.0408 764235.2545 22.0090 21.9225 PRESSURE: 73480 -362.374 302.843 -116.598 302.926 18.2938 -206.366 -121 -137.961 192.349 GPRESSURE: 73480 -308.018 178.101 -48.2396 216.783 -8.25882 -283.794 -145.365 -46.754 248.965 PRESSAVG: 73480 78.9978 28.5982 23.4689 27.6265 50.7848 26.8226 -15.8656 70.4487 -47.3471 GPRESSAVG: 73480 73.4713 24.145 30.6181 21.3859 51.5458 20.6004 -19.047 83.2783 -41.5608 TIMING: 73480 CPU: 230.647, 0.00309836/step Wall: 230.647, 0.00309836/step, 0.367086 hours remaining, 233.304688 MB of memory in use. ENERGY: 73480 4017.9327 20461.6885 14945.2877 238.3019 -202880.7303 2755.3590 108.4912 0.0000 52108.7872 -108244.8821 299.4699 -160353.6693 -107882.0804 298.8315 -50.5770 -22.4372 764430.0372 27.4785 27.8188 PRESSURE: 73520 316.014 44.0448 62.2685 105.148 12.9144 -225.335 120.301 -144.622 293.175 GPRESSURE: 73520 257.624 38.5002 93.681 200.698 106.054 -288.209 120.909 -224.116 327.591 PRESSAVG: 73520 -81.1615 -42.6833 -26.2428 -5.82517 40.0597 -201.768 6.01724 -116.184 35.1891 GPRESSAVG: 73520 -82.1101 -31.7684 -40.4311 4.11133 49.755 -198.6 17.2264 -125.17 26.5692 TIMING: 73520 CPU: 230.77, 0.00308099/step Wall: 230.77, 0.00308099/step, 0.364994 hours remaining, 233.304688 MB of memory in use. ENERGY: 73520 3982.2869 20584.9558 14937.5110 259.3975 -202558.9424 2729.8550 118.8023 0.0000 51912.3020 -108033.8319 298.3407 -159946.1339 -107688.0587 298.9886 207.3679 230.4232 765525.6725 -1.9709 -1.9286 PRESSURE: 73560 -79.1001 -88.7894 -154.343 9.40324 80.863 126.049 -51.7002 110.804 -401.84 GPRESSURE: 73560 1.42508 -162.547 -183.324 -5.60459 24.5571 151.025 -53.6925 -32.1192 -332.718 PRESSAVG: 73560 23.3838 -49.0346 -34.326 33.6136 -51.1143 -93.9196 48.5928 -66.359 31.5937 GPRESSAVG: 73560 37.2818 -64.8113 -31.5098 39.3896 -64.1203 -90.8415 29.4567 -67.1306 32.3288 TIMING: 73560 CPU: 230.892, 0.00304975/step Wall: 230.892, 0.00304975/step, 0.361259 hours remaining, 233.304688 MB of memory in use. ENERGY: 73560 3996.0142 20407.9973 14959.0190 226.4658 -202653.4984 2813.6759 106.5134 0.0000 52110.9494 -108032.8634 299.4823 -160143.8128 -107666.8691 299.4333 -133.3591 -102.2452 765012.7341 1.2878 1.8301 PRESSURE: 73600 152.287 64.9866 96.7963 95.7662 -51.0899 -300.829 181.615 -323.672 -172.877 GPRESSURE: 73600 190.464 73.6364 151.374 175.644 -12.0564 -264.598 291.069 -191.814 -158.332 PRESSAVG: 73600 98.9163 -74.3623 -136.455 -1.36585 -41.0296 -37.7743 -28.8716 -63.0621 20.1056 GPRESSAVG: 73600 92.4978 -68.3234 -137.192 -6.30992 -37.5861 -36.3889 -9.90548 -63.4994 23.5616 TIMING: 73600 CPU: 231.015, 0.00305812/step Wall: 231.015, 0.00305812/step, 0.362218 hours remaining, 233.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 73600 3996.8984 20421.7882 14887.0059 238.7048 -202584.6838 2689.3400 106.8687 0.0000 52051.1680 -108192.9098 299.1388 -160244.0777 -107844.3723 299.2276 -23.8933 6.6920 764970.7507 25.9974 26.1578 PRESSURE: 73640 -154.986 -52.24 -79.3435 -101.702 32.8934 58.6467 -38.5965 24.4243 -21.3245 GPRESSURE: 73640 -90.3942 -4.75415 -172.5 -71.7325 14.7431 103.979 -4.15638 -12.5323 16.5136 PRESSAVG: 73640 -111.972 34.4572 1.39108 19.5116 -56.5037 -60.9469 66.0987 -97.8739 28.1564 GPRESSAVG: 73640 -110.691 39.2489 4.0132 15.6858 -59.0644 -65.2877 61.5633 -100.239 31.5809 TIMING: 73640 CPU: 231.138, 0.00309633/step Wall: 231.138, 0.00309633/step, 0.366709 hours remaining, 233.304688 MB of memory in use. ENERGY: 73640 3983.2822 20509.7691 14864.6421 259.4887 -202872.8992 3059.8691 123.5551 0.0000 51773.8755 -108298.4175 297.5452 -160072.2930 -107939.6856 298.3598 -47.8058 -19.7125 764722.2110 -46.7731 -46.0580 PRESSURE: 73680 -134.195 95.7449 113.22 29.4471 163.766 -188.211 55.5993 -225.962 84.5146 GPRESSURE: 73680 -73.0952 -11.3362 124.89 -58.7507 176.629 -110.645 36.0746 -264.563 102.493 PRESSAVG: 73680 -102.988 80.4307 66.3 21.315 43.0958 26.8126 50.7174 -5.55986 -14.1526 GPRESSAVG: 73680 -103.775 73.9962 63.0963 19.3341 47.9272 33.5799 41.4252 1.75117 -18.8844 TIMING: 73680 CPU: 231.261, 0.00306611/step Wall: 231.261, 0.00306611/step, 0.363095 hours remaining, 233.304688 MB of memory in use. ENERGY: 73680 3910.3272 20456.4377 14967.8163 243.9881 -203099.3605 2990.9429 121.4827 0.0000 52018.4924 -108389.8734 298.9510 -160408.3657 -108022.6347 298.4865 38.0284 68.6757 764480.7209 -24.6814 -24.9108 PRESSURE: 73720 -30.6479 234.598 -47.3285 195.393 391.961 22.4894 -117.08 51.7919 414.044 GPRESSURE: 73720 115.407 266.472 24.5745 188.938 295.197 -86.7737 -38.9872 17.0441 461.986 PRESSAVG: 73720 -74.3679 1.52992 171.819 -57.2886 116.976 -13.8596 102.69 -30.1101 39.5895 GPRESSAVG: 73720 -76.4349 14.011 178.154 -65.4828 116.461 -19.2896 99.8702 -32.4243 44.116 TIMING: 73720 CPU: 231.385, 0.00308885/step Wall: 231.385, 0.00308885/step, 0.365754 hours remaining, 233.304688 MB of memory in use. ENERGY: 73720 4007.3420 20447.5404 14852.4637 246.6583 -203253.1192 3036.3777 114.2777 0.0000 52048.2073 -108500.2521 299.1218 -160548.4594 -108144.7980 298.4483 258.4526 290.8633 763559.7478 27.3992 28.0474 PRESSURE: 73760 134.987 -347.229 189.846 -347.309 -261.429 -143.774 116.01 -57.0529 109.039 GPRESSURE: 73760 196.399 -297.341 224.829 -325.892 -227.548 -66.773 85.0823 -22.7728 86.9708 PRESSAVG: 73760 57.9337 -13.2274 178.87 -37.6318 32.701 5.31158 110.434 70.8534 35.1121 GPRESSAVG: 73760 58.7726 -22.844 172.667 -29.1682 36.0844 7.69394 122.462 73.9456 28.8116 TIMING: 73760 CPU: 231.508, 0.00307147/step Wall: 231.508, 0.00307147/step, 0.363663 hours remaining, 233.304688 MB of memory in use. ENERGY: 73760 3955.6319 20431.3565 14911.0190 267.7763 -203110.7324 3014.3511 111.4436 0.0000 51973.0304 -108446.1236 298.6897 -160419.1540 -108084.5736 299.2035 -5.8009 18.6073 764764.5748 41.9156 41.2229 PRESSURE: 73800 -280.633 -95.8042 -172.485 -109.284 88.8661 428.523 -218.047 462.457 -280.945 GPRESSURE: 73800 -230.495 -166.879 -181.221 -89.1686 125.478 326.245 -151.091 330.609 -286.662 PRESSAVG: 73800 78.0596 -84.3607 2.98395 -86.384 -103.735 105.901 -45.421 161.745 -72.8534 GPRESSAVG: 73800 81.8382 -72.0717 9.6226 -93.3416 -114.086 98.1374 -46.925 158.257 -67.5065 TIMING: 73800 CPU: 231.63, 0.00305906/step Wall: 231.63, 0.00305905/step, 0.362158 hours remaining, 233.304688 MB of memory in use. ENERGY: 73800 4004.5728 20483.1088 14953.5839 234.2543 -203105.1410 2827.3375 126.1731 0.0000 52104.7604 -108371.3501 299.4468 -160476.1106 -108008.0646 299.1223 -157.5708 -130.5598 765879.3009 -32.8430 -33.2514 PRESSURE: 73840 -79.0459 -17.1473 -116.863 8.31929 -505.959 9.24625 -155.349 16.8979 -369.028 GPRESSURE: 73840 -79.7987 -172.938 -114.332 147.526 -333.22 86.2232 -159.065 127.555 -461.372 PRESSAVG: 73840 -52.8181 17.322 -71.6867 21.1723 -15.9344 80.1953 -115.091 103.429 -87.6241 GPRESSAVG: 73840 -59.0261 -2.53074 -81.0789 30.9315 -0.00428925 84.8681 -128.445 119.438 -95.8246 TIMING: 73840 CPU: 231.754, 0.00309708/step Wall: 231.754, 0.00309708/step, 0.366626 hours remaining, 233.304688 MB of memory in use. ENERGY: 73840 3975.1739 20538.7295 14914.6834 267.7990 -203194.0630 2997.6055 134.3259 0.0000 52047.8973 -108317.8486 299.1200 -160365.7459 -107944.8000 299.2537 -318.0111 -291.4634 767062.1265 -52.1255 -51.6183 PRESSURE: 73880 208.776 37.2799 178.013 119.411 -178.585 -227.716 149.099 -297.864 -66.5601 GPRESSURE: 73880 202.994 28.3374 149.581 10.0685 -198.008 -132.276 99.2714 -329.976 24.802 PRESSAVG: 73880 115.774 -42.7299 174.931 12.9743 -40.0154 61.48 136.647 12.1958 38.5077 GPRESSAVG: 73880 117.342 -33.9803 182.974 15.043 -51.2952 64.5279 136.388 -2.56996 49.2224 TIMING: 73880 CPU: 231.878, 0.00310945/step Wall: 231.878, 0.00310945/step, 0.368055 hours remaining, 233.304688 MB of memory in use. ENERGY: 73880 3932.0318 20467.2809 14986.7489 252.1295 -202964.8728 3072.2179 115.9138 0.0000 51877.8935 -108260.6564 298.1430 -160138.5499 -107890.7862 299.0416 -12.1231 9.9296 766423.4524 38.0887 38.4231 PRESSURE: 73920 -140.348 -74.3406 21.4864 41.4934 14.8193 317.119 73.9917 256.851 44.4363 GPRESSURE: 73920 -29.4902 -76.8999 88.2572 151.6 116.041 313.92 142.817 196.662 -85.2027 PRESSAVG: 73920 106.597 -50.0475 142.134 57.5434 -14.3273 52.5695 156.401 -7.64367 29.7589 GPRESSAVG: 73920 114.771 -48.4866 141.983 57.0292 -8.86759 46.3665 171.342 -0.116327 16.5685 TIMING: 73920 CPU: 232.002, 0.0031026/step Wall: 232.002, 0.0031026/step, 0.36721 hours remaining, 233.304688 MB of memory in use. ENERGY: 73920 4020.4424 20426.7124 14914.6767 247.6464 -203082.5147 3164.0163 116.5726 0.0000 52066.6216 -108125.8264 299.2276 -160192.4480 -107768.8846 299.2985 -27.0309 0.4493 767241.3702 40.6761 40.8239 PRESSURE: 73960 -190.001 -134.673 -12.8387 -75.6968 147.575 -426.344 85.9779 -447.048 210.275 GPRESSURE: 73960 -187.103 -150.566 -0.260302 37.3163 97.097 -445.141 157.443 -286.736 329.469 PRESSAVG: 73960 49.7395 -25.5381 -4.61339 59.0532 -30.8164 30.4017 71.8341 -4.49932 -25.5376 GPRESSAVG: 73960 48.6188 -22.7414 -9.46916 62.5904 -39.6942 37.9396 69.9169 -24.0197 -15.2239 TIMING: 73960 CPU: 232.125, 0.00307589/step Wall: 232.125, 0.00307589/step, 0.364015 hours remaining, 233.304688 MB of memory in use. ENERGY: 73960 3965.0599 20509.0845 14966.5482 254.5306 -203445.0197 3223.7133 119.4275 0.0000 52251.2581 -108155.3975 300.2887 -160406.6556 -107791.9213 299.5751 55.9498 79.8210 767530.8952 -2.2048 -2.0998 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: 74000 35.9538 46.0605 -215.544 60.0446 -97.4559 298.674 -87.8008 327.913 156.285 GPRESSURE: 74000 30.9675 117.531 -158.099 25.8748 63.3853 324.755 -54.1058 340.319 98.0698 PRESSAVG: 74000 53.2687 -106.114 -66.4 -67.3528 59.0558 -35.6968 53.3686 -23.9474 29.0922 GPRESSAVG: 74000 52.8822 -109.458 -68.8674 -68.238 55.3587 -42.7644 49.9635 -11.6198 34.2207 TIMING: 74000 CPU: 232.288, 0.00406496/step Wall: 232.288, 0.00406496/step, 0.48102 hours remaining, 233.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74000 3980.4860 20360.0858 14909.4589 240.1672 -203380.0735 3247.7501 121.7807 0.0000 52339.9143 -108180.4303 300.7982 -160520.3446 -107807.9629 299.9523 31.5942 64.1409 767138.0955 47.1389 47.4872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 PRESSURE: 74040 64.206 -66.3044 -98.8357 -80.6886 306.189 8.44666 18.5546 99.1105 -5.75261 GPRESSURE: 74040 80.1055 38.0529 -215.099 -103.246 332.533 -24.3613 -42.8317 137.934 34.6368 PRESSAVG: 74040 -189.206 -41.6314 -182.05 -48.5433 -8.89113 6.1859 -55.975 67.7352 -23.6461 GPRESSAVG: 74040 -201.167 -39.7814 -181.065 -53.3535 4.84487 6.6136 -55.3023 73.63 -23.3588 TIMING: 74040 CPU: 232.414, 0.00315271/step Wall: 232.414, 0.00315272/step, 0.373036 hours remaining, 233.304688 MB of memory in use. ENERGY: 74040 3949.5025 20497.1206 14914.9009 264.9276 -203104.2992 3205.2873 117.0098 0.0000 51950.1398 -108205.4107 298.5582 -160155.5505 -107837.7580 298.8352 121.5473 149.0917 767342.3923 -73.9145 -73.2270 PRESSURE: 74080 18.3961 156.098 -152.877 152.377 139.398 74.5694 -72.2882 96.9413 292.49 GPRESSURE: 74080 4.4451 119.541 -156.297 119.255 276.339 57.3523 61.8861 70.0219 236.333 PRESSAVG: 74080 -23.4697 27.1088 -99.1328 19.9595 30.7437 26.3382 -0.17774 81.5884 22.0164 GPRESSAVG: 74080 -11.8518 25.5326 -93.2931 20.5357 23.7568 27.9895 -1.79834 78.051 15.3752 TIMING: 74080 CPU: 232.539, 0.00312852/step Wall: 232.539, 0.00312852/step, 0.370138 hours remaining, 233.304688 MB of memory in use. ENERGY: 74080 4003.1437 20429.2777 14912.8709 258.9604 -203294.9431 3144.1461 118.2719 0.0000 52234.1677 -108194.1048 300.1905 -160428.2725 -107829.9016 299.2794 150.0947 172.3724 765842.2958 9.7634 9.0934 PRESSURE: 74120 99.0784 -166.385 -89.7405 -124.515 -60.712 168.573 -25.0775 124.738 179.797 GPRESSURE: 74120 150.334 -218.886 -165.874 -105.278 -15.6998 92.1541 33.7542 286.512 184.5 PRESSAVG: 74120 -53.1269 -9.00169 -18.2194 14.9425 52.7094 109.504 43.8727 112.633 -110.329 GPRESSAVG: 74120 -60.5326 -12.576 -23.5756 16.1868 58.656 109.172 45.8996 116.104 -108.02 TIMING: 74120 CPU: 232.664, 0.00311459/step Wall: 232.664, 0.00311459/step, 0.368456 hours remaining, 233.304688 MB of memory in use. ENERGY: 74120 3932.2836 20521.2392 14975.0707 253.2548 -203161.7557 3051.3919 130.3941 0.0000 52142.5971 -108155.5242 299.6642 -160298.1214 -107791.4799 299.4277 72.7211 106.3781 766701.5700 -36.9154 -36.6323 PRESSURE: 74160 626.249 -54.9228 114.883 -41.4559 -141.19 92.9109 208.967 -14.901 -121.754 GPRESSURE: 74160 572.071 -12.1639 106.058 -91.5322 -83.4421 115.495 224.113 -65.1761 -76.4947 PRESSAVG: 74160 54.3569 -86.6946 -29.7619 -59.1327 -99.2165 49.0985 48.2032 -39.676 -23.2819 GPRESSAVG: 74160 54.1908 -85.2919 -31.6565 -71.0313 -106.217 48.697 48.5539 -38.6843 -19.3346 TIMING: 74160 CPU: 232.787, 0.00307136/step Wall: 232.787, 0.00307136/step, 0.363308 hours remaining, 233.304688 MB of memory in use. ENERGY: 74160 4046.8817 20501.8630 14952.0706 244.2332 -203156.2227 3041.3746 136.0267 0.0000 52128.0910 -108105.6819 299.5809 -160233.7729 -107744.8928 298.4762 121.1014 137.3781 765673.4690 -22.7139 -23.7869 PRESSURE: 74200 -239.685 189.874 1.82647 127.466 -164.566 -83.8548 114.276 -173.661 110.497 GPRESSURE: 74200 -178.882 213.652 -20.4157 89.1402 -156.221 10.9731 130.063 -80.3704 135.59 PRESSAVG: 74200 23.6859 68.9706 -40.6072 42.3878 -29.362 49.7762 59.9324 -48.6373 -39.2532 GPRESSAVG: 74200 23.3613 68.1776 -39.3708 55.9412 -21.4792 49.0256 58.6071 -56.3488 -44.9425 TIMING: 74200 CPU: 232.91, 0.00309052/step Wall: 232.91, 0.00309052/step, 0.36554 hours remaining, 233.304688 MB of memory in use. ENERGY: 74200 4046.0195 20518.8337 14981.8628 268.0598 -203144.0912 3167.6074 126.7972 0.0000 51977.5718 -108057.3389 298.7158 -160034.9108 -107690.5912 298.7844 -97.9181 -66.5045 766277.8364 -14.9764 -14.3535 PRESSURE: 74240 -302.618 285.236 -122.068 203.051 490.704 -173.902 -3.53698 -204.03 37.694 GPRESSURE: 74240 -215.75 137.977 -102.633 164.961 414.404 -104.805 -74.5181 -146.119 92.7932 PRESSAVG: 74240 -79.2093 113.25 -34.5985 38.1645 23.7747 -112.024 87.2627 -177.745 24.2398 GPRESSAVG: 74240 -76.3592 112.372 -35.3415 33.3056 14.0533 -114.977 84.8746 -169.13 29.102 TIMING: 74240 CPU: 233.033, 0.0030719/step Wall: 233.033, 0.0030719/step, 0.363304 hours remaining, 233.304688 MB of memory in use. ENERGY: 74240 3931.0539 20399.9767 14989.7563 253.0515 -203047.8205 3077.7674 128.1676 0.0000 52161.0327 -108107.0144 299.7702 -160268.0471 -107745.9623 299.1390 75.2598 97.1491 765494.8941 -10.3983 -11.0679 PRESSURE: 74280 345.402 55.4413 71.0228 -17.6544 55.9215 117.501 100.347 78.4935 -44.0897 GPRESSURE: 74280 414.009 55.2695 23.7454 13.7646 112.713 49.9215 129.017 115.754 -65.2537 PRESSAVG: 74280 -102.216 -9.76805 -53.4491 -84.5505 64.2103 -30.7677 27.883 -64.2512 74.6186 GPRESSAVG: 74280 -102.223 -6.3407 -49.9942 -77.6712 70.9452 -29.0274 34.3395 -65.1533 69.9795 TIMING: 74280 CPU: 233.157, 0.00308944/step Wall: 233.157, 0.00308944/step, 0.365343 hours remaining, 233.304688 MB of memory in use. ENERGY: 74280 4004.5203 20450.2440 14930.9264 249.5027 -203016.7201 3085.0709 117.6208 0.0000 52061.0889 -108117.7461 299.1958 -160178.8351 -107761.9361 299.0979 119.0779 153.8228 765156.6173 12.2044 12.9007 PRESSURE: 74320 -2.41836 -41.3531 -35.202 -131.974 -81.8484 -98.9517 -0.77863 -120.015 10.224 GPRESSURE: 74320 -32.1954 -139 -2.46071 -166.898 -57.597 -90.5991 64.7588 -212.039 78.7583 PRESSAVG: 74320 -41.4865 -51.5512 17.8581 -141.475 5.20648 -50.4938 46.8159 -88.9525 8.11304 GPRESSAVG: 74320 -44.7423 -42.4114 11.6118 -154.468 6.66807 -46.2855 51.4301 -91.9238 7.26834 TIMING: 74320 CPU: 233.281, 0.00310935/step Wall: 233.281, 0.00310935/step, 0.367664 hours remaining, 233.304688 MB of memory in use. ENERGY: 74320 3929.8513 20597.6525 14976.5197 233.6895 -202757.8497 2987.3310 112.9813 0.0000 51914.2018 -108005.6225 298.3516 -159919.8243 -107644.2198 298.2853 -24.6809 -3.6780 766667.5295 -9.3890 -10.2686 PRESSURE: 74360 -60.2244 161.865 -166.449 98.3608 226.352 122.364 -183.894 135.497 11.2889 GPRESSURE: 74360 79.7262 125.098 -118.477 172.944 233.894 137.636 -312.146 152.177 -47.4395 PRESSAVG: 74360 -129 91.3841 -19.5384 19.8312 129.413 88.0792 -20.5573 94.2224 14.4184 GPRESSAVG: 74360 -122.98 82.4362 -13.6125 31.7636 124.584 89.6867 -31.1014 91.9507 13.3218 TIMING: 74360 CPU: 233.404, 0.00307874/step Wall: 233.404, 0.00307874/step, 0.364009 hours remaining, 233.304688 MB of memory in use. ENERGY: 74360 4101.0389 20526.2104 15005.0342 233.6092 -203226.9061 3305.3631 125.1207 0.0000 51923.2183 -108007.3114 298.4034 -159930.5297 -107649.6873 298.7838 59.1388 88.7270 766381.4200 4.9438 4.9752 PRESSURE: 74400 135.093 -136.264 222.094 -151.274 324.24 6.59761 212.412 35.5818 -72.6069 GPRESSURE: 74400 170.584 -199.629 260.753 -63.1828 366.376 -78.1792 295.969 17.9891 -65.3098 PRESSAVG: 74400 -49.1957 105.044 -25.673 68.6576 81.3332 73.4285 -27.1658 91.9349 13.9632 GPRESSAVG: 74400 -52.8036 103.41 -20.2567 58.4252 84.2887 67.5805 -24.6679 89.4651 16.5854 TIMING: 74400 CPU: 233.528, 0.00309181/step Wall: 233.528, 0.0030918/step, 0.36552 hours remaining, 233.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74400 3941.2971 20530.2602 14912.5492 252.0719 -203421.7321 3350.7750 123.0608 0.0000 52259.3092 -108052.4086 300.3350 -160311.7178 -107697.5743 299.1199 128.9088 157.2167 765800.4586 15.3669 16.0235 PRESSURE: 74440 34.3038 60.4085 -18.5226 44.5811 -357.698 47.7786 -26.2862 78.6721 10.8424 GPRESSURE: 74440 -1.69382 138.975 -86.773 64.5607 -296.01 179.229 108.974 23.1689 80.1026 PRESSAVG: 74440 25.341 10.2656 41.9952 -0.304068 81.8052 16.4671 29.9673 45.7595 -14.4873 GPRESSAVG: 74440 28.2187 10.903 41.1742 -3.73668 79.5382 22.5273 27.0541 38.2778 -14.5106 TIMING: 74440 CPU: 233.651, 0.00307427/step Wall: 233.651, 0.00307426/step, 0.363412 hours remaining, 233.304688 MB of memory in use. ENERGY: 74440 4003.4769 20547.0478 14934.6320 248.3444 -203161.0936 3026.7190 106.4969 0.0000 52224.6010 -108069.7756 300.1355 -160294.3766 -107712.2160 299.7438 -104.1838 -72.5339 767468.7198 30.8863 31.0821 PRESSURE: 74480 -251.173 -46.0641 50.9316 -58.2414 -38.4052 -68.3058 74.1275 10.1812 -176.938 GPRESSURE: 74480 -279.242 -23.1222 95.0849 15.8019 4.52173 -89.3713 -30.0746 -35.3777 -124.749 PRESSAVG: 74480 44.4558 31.4418 49.4153 15.3305 -102.656 49.7284 52.5461 113.944 58.8632 GPRESSAVG: 74480 41.4435 32.9604 43.4658 16.9455 -96.4296 50.4436 56.6214 121.435 56.2708 TIMING: 74480 CPU: 233.775, 0.00310358/step Wall: 233.775, 0.00310359/step, 0.366844 hours remaining, 233.304688 MB of memory in use. ENERGY: 74480 4047.9892 20544.9652 14940.0216 258.3667 -202923.3071 3140.6810 112.7787 0.0000 51905.1042 -107973.4006 298.2993 -159878.5047 -107605.9946 299.2220 -155.5052 -133.1564 767302.9846 0.2211 0.4282 PRESSURE: 74520 -266.765 -167.446 -69.4733 -155.558 -389.429 -134.731 -6.55906 -141.491 22.1711 GPRESSURE: 74520 -174.275 -181.848 -107.489 -223.246 -389.727 -80.3067 -5.11201 -24.8507 9.9389 PRESSAVG: 74520 -16.6331 -119.314 -13.6573 -115.012 0.773512 -96.0171 30.657 -57.2517 -60.8732 GPRESSAVG: 74520 -18.1743 -120.959 -20.0246 -115.36 -3.34242 -92.6797 34.8458 -58.8027 -55.1101 TIMING: 74520 CPU: 233.898, 0.00307783/step Wall: 233.898, 0.00307783/step, 0.363765 hours remaining, 233.304688 MB of memory in use. ENERGY: 74520 3925.0909 20606.4783 14926.2752 252.2854 -202850.7469 2845.1782 123.0920 0.0000 52187.6487 -107984.6984 299.9231 -160172.3471 -107622.2275 299.0465 -211.3407 -184.6880 768297.0769 -25.5776 -25.5423 PRESSURE: 74560 108.648 82.8121 139.385 113.756 76.4382 117.129 191.598 117.42 -115.109 GPRESSURE: 74560 85.6291 6.48046 152.041 44.7838 232.683 2.9977 170.198 -69.2636 -169.978 PRESSAVG: 74560 96.3238 -32.1362 38.643 -7.07057 0.794034 -36.8237 101.027 -51.8078 43.7167 GPRESSAVG: 74560 103.599 -28.8364 42.938 -9.99837 5.12864 -52.4949 96.6484 -42.3091 33.2952 TIMING: 74560 CPU: 234.022, 0.00308618/step Wall: 234.022, 0.00308618/step, 0.364718 hours remaining, 233.304688 MB of memory in use. ENERGY: 74560 4055.3488 20660.8562 14896.7920 237.7509 -202799.5973 2990.3983 116.9853 0.0000 51915.0973 -107926.3686 298.3568 -159841.4659 -107567.2044 299.3573 23.3257 49.4449 766853.2464 46.9448 47.3411 PRESSURE: 74600 -323.169 -92.2995 -115.598 -47.416 180.487 32.4754 -63.436 68.8381 -132.802 GPRESSURE: 74600 -145.954 75.935 -156.802 -80.4559 61.8905 4.33696 -89.5955 52.2128 -106.669 PRESSAVG: 74600 -90.1538 -118.153 -43.8388 -80.5719 109.223 -38.0859 2.66977 -20.3056 -38.1599 GPRESSAVG: 74600 -89.2058 -120.67 -40.2904 -70.107 99.5907 -37.1174 7.05842 -18.4563 -29.0651 TIMING: 74600 CPU: 234.144, 0.0030573/step Wall: 234.144, 0.0030573/step, 0.361271 hours remaining, 233.304688 MB of memory in use. ENERGY: 74600 4056.6241 20349.8586 14955.4548 232.3829 -202799.5314 2852.9338 119.7575 0.0000 52294.8303 -107937.6894 300.5391 -160232.5196 -107566.8045 299.0397 -91.8281 -63.5774 767445.0485 -6.3637 -6.2267 PRESSURE: 74640 -180.076 129.564 -246.99 135.297 14.4294 97.2883 -236.022 120.43 -245.67 GPRESSURE: 74640 -209.371 60.5856 -130.353 54.8081 159.652 51.4199 -274.814 194.984 -290.427 PRESSAVG: 74640 -157.936 -78.7694 -123.129 -50.674 -13.2875 69.7575 -84.4388 98.9637 -29.9535 GPRESSAVG: 74640 -161.758 -84.8205 -117.551 -47.6461 -3.50307 74.6296 -96.3006 101.581 -36.5375 TIMING: 74640 CPU: 234.268, 0.00309299/step Wall: 234.268, 0.00309299/step, 0.365454 hours remaining, 233.304688 MB of memory in use. ENERGY: 74640 4023.9228 20707.2679 14910.2242 275.1718 -202714.1752 2731.7894 120.9030 0.0000 52026.5610 -107918.3351 298.9974 -159944.8961 -107566.8461 299.1002 -137.1057 -113.3821 767277.5864 -67.0590 -67.2662 PRESSURE: 74680 219.226 38.6536 116.207 -15.9175 -15.8552 -148.578 52.4362 -70.814 241.869 GPRESSURE: 74680 278.034 45.6439 90.7438 4.18937 23.0967 -115.172 -6.3159 53.3104 210.992 PRESSAVG: 74680 -10.1689 3.47991 88.1696 -20.5373 -44.2049 -0.516496 55.4622 37.5058 32.006 GPRESSAVG: 74680 -14.0853 3.9313 84.7284 -17.2061 -44.9853 4.3044 62.9091 26.7991 36.6631 TIMING: 74680 CPU: 234.391, 0.00308952/step Wall: 234.391, 0.00308952/step, 0.365009 hours remaining, 233.304688 MB of memory in use. ENERGY: 74680 4043.6937 20579.6163 14952.3738 246.8567 -203032.8999 3228.4259 117.4935 0.0000 51845.6911 -108018.7488 297.9579 -159864.4399 -107672.1525 298.8481 148.4130 170.7076 765967.8993 -7.4559 -7.4692 PRESSURE: 74720 298.297 54.7622 118.207 -17.1402 -526.181 -37.2157 -27.0542 60.1624 -298.197 GPRESSURE: 74720 325.412 80.8935 126.377 -25.5834 -439.826 -155.734 5.20131 91.1572 -332.414 PRESSAVG: 74720 21.6484 83.085 174.747 19.2023 -11.6019 -9.15833 59.8337 86.0656 -20.2078 GPRESSAVG: 74720 26.1816 93.1364 168.973 10.9123 -20.626 -10.7459 62.6738 88.2177 -16.2739 TIMING: 74720 CPU: 234.514, 0.00308393/step Wall: 234.514, 0.00308393/step, 0.364315 hours remaining, 233.304688 MB of memory in use. ENERGY: 74720 4009.0578 20551.4060 14914.0743 266.5862 -202586.8816 2774.3021 122.7553 0.0000 51994.0161 -107954.6838 298.8103 -159948.6999 -107590.6522 298.8722 -175.3606 -148.9428 766707.7378 -3.3871 -3.5727 PRESSURE: 74760 -440.201 -78.6168 -93.1733 -99.1333 -27.2308 -199.121 -161.737 -186.467 -453.752 GPRESSURE: 74760 -371.09 -125.991 -51.0841 22.1958 -51.6237 -141.4 -40.1852 -60.5657 -421.77 PRESSAVG: 74760 -3.531 63.0144 135.612 12.8748 -24.4217 -94.3428 25.9241 -33.7586 39.8226 GPRESSAVG: 74760 -1.18935 66.6607 145.761 5.40425 -16.7241 -97.3738 26.8932 -32.6955 31.5441 TIMING: 74760 CPU: 234.638, 0.00309595/step Wall: 234.638, 0.00309595/step, 0.3657 hours remaining, 233.304688 MB of memory in use. ENERGY: 74760 4056.4400 20523.0720 15005.2017 235.3884 -202902.5151 2880.5481 116.8600 0.0000 52117.4676 -107967.5373 299.5198 -160085.0049 -107605.4246 299.1954 -307.0612 -281.4944 766826.9085 3.9566 4.5435 PRESSURE: 74800 -187.842 -86.9039 234.996 -72.5877 -403.798 51.4172 259.583 28.2146 8.03316 GPRESSURE: 74800 -115.157 -145.734 259.968 -109.589 -319.061 24.8253 103.368 5.73365 -63.7119 PRESSAVG: 74800 70.0167 69.7638 73.4 65.8173 34.3906 24.7835 53.7773 5.7557 28.046 GPRESSAVG: 74800 69.4146 55.4201 68.5742 71.7569 29.5346 27.4109 37.2039 3.41615 32.0191 TIMING: 74800 CPU: 234.762, 0.0030976/step Wall: 234.762, 0.00309761/step, 0.365862 hours remaining, 233.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74800 4006.1246 20546.3539 14889.3638 253.4675 -202943.6183 3091.1521 117.0406 0.0000 52050.7000 -107989.4157 299.1361 -160040.1157 -107618.0081 299.0142 -194.5357 -165.9768 765686.5080 44.1511 43.6561 PRESSURE: 74840 -93.9965 132.514 -133.498 196.564 -191.259 22.2548 -114.938 -24.7366 -448.054 GPRESSURE: 74840 -33.5253 140.703 -120.441 127.653 -172.527 -36.2503 -141.594 -40.3261 -442.674 PRESSAVG: 74840 -55.8468 -15.8965 -81.5212 27.2266 -82.2276 19.3652 -46.0798 -11.6531 39.843 GPRESSAVG: 74840 -59.9269 -17.2182 -81.7942 38.2133 -78.673 20.2717 -35.5483 -8.84249 40.7287 TIMING: 74840 CPU: 234.886, 0.00308229/step Wall: 234.886, 0.00308229/step, 0.364018 hours remaining, 233.304688 MB of memory in use. ENERGY: 74840 4025.7989 20628.7825 14936.4765 249.6849 -202544.5790 2754.1078 121.6525 0.0000 51960.9579 -107867.1181 298.6203 -159828.0759 -107514.4851 299.1115 -244.4363 -216.2422 766470.4188 -32.7438 -32.6237 PRESSURE: 74880 -125.598 135.84 -126.164 168.272 -68.7696 43.5213 -122.053 -51.6384 -436.054 GPRESSURE: 74880 -103.083 149.539 -106.147 246.715 -61.3188 89.4797 -14.6707 -92.0429 -368.803 PRESSAVG: 74880 89.6801 -19.0392 -75.8834 31.5757 5.17211 -31.9522 -73.3533 -112.657 -82.4667 GPRESSAVG: 74880 92.5998 -18.1336 -84.0836 32.6714 -3.64985 -34.9761 -70.3311 -113.921 -75.2671 TIMING: 74880 CPU: 235.009, 0.00308699/step Wall: 235.009, 0.00308699/step, 0.364539 hours remaining, 233.304688 MB of memory in use. ENERGY: 74880 4033.0803 20633.4175 14920.0470 273.5601 -202906.9977 2937.5931 118.8562 0.0000 52190.1454 -107800.2983 299.9375 -159990.4437 -107437.5458 299.7249 -210.1406 -177.7351 766457.7924 4.1285 4.5609 PRESSURE: 74920 278.464 46.501 -65.4808 69.5298 -97.5887 39.4265 -112.083 -53.8129 55.1531 GPRESSURE: 74920 247.114 -93.5195 -15.0034 46.5929 -34.3873 119.459 63.1448 -161.932 110.659 PRESSAVG: 74920 56.6663 17.2002 15.2619 42.3625 -26.2267 30.2981 -2.37982 -74.0947 -16.9179 GPRESSAVG: 74920 52.4124 22.0412 25.1289 31.5781 -19.7271 28.4406 -7.15963 -71.7499 -20.5461 TIMING: 74920 CPU: 235.132, 0.00308373/step Wall: 235.132, 0.00308373/step, 0.36412 hours remaining, 233.304688 MB of memory in use. ENERGY: 74920 3889.8386 20344.7051 14993.5090 243.1006 -202759.7302 3109.4584 122.6368 0.0000 52155.8817 -107900.6001 299.7406 -160056.4818 -107540.5826 299.6051 78.6761 107.7950 766511.8482 4.5072 4.0464 PRESSURE: 74960 12.3804 178.444 31.9595 155.456 109.699 210.192 -12.2757 229.626 -221.161 GPRESSURE: 74960 54.7352 291.967 27.2069 84.0294 87.5581 187.804 -67.067 165.484 -148.839 PRESSAVG: 74960 93.0338 182.43 -36.397 184.8 -154.515 47.2327 -79.2546 6.37233 40.683 GPRESSAVG: 74960 101.196 172.954 -48.8406 192.291 -161.053 52.0351 -73.6448 6.83563 40.6129 TIMING: 74960 CPU: 235.257, 0.00310595/step Wall: 235.257, 0.00310596/step, 0.36671 hours remaining, 233.304688 MB of memory in use. ENERGY: 74960 4029.1341 20603.7486 14940.8830 245.3551 -203033.5068 2994.6749 112.7563 0.0000 52116.6960 -107990.2588 299.5154 -160106.9548 -107623.3100 299.1527 -33.0273 -2.1818 766860.6152 -6.9328 -6.4144 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: 75000 -79.2771 -158.722 42.8179 -191.757 -122.993 -144.051 8.60231 6.91729 312.955 GPRESSURE: 75000 -52.9186 -176.418 129.461 -154.747 -77.8735 -110.945 33.1399 46.207 299.9 PRESSAVG: 75000 3.85932 99.771 -170.992 71.2871 -31.0133 -30.1292 -214.108 56.4183 -43.998 GPRESSAVG: 75000 -10.9673 101.735 -154.352 73.2758 -20.6724 -33.5169 -225.335 54.4111 -42.6372 TIMING: 75000 CPU: 235.422, 0.00413169/step Wall: 235.422, 0.00413168/step, 0.487768 hours remaining, 233.304688 MB of memory in use. ENERGY: 75000 3997.0378 20505.5441 14907.7205 270.2806 -202795.5114 2867.9049 116.2665 0.0000 52031.0901 -108099.6669 299.0234 -160130.7570 -107737.8705 299.7910 36.8948 56.3694 766675.9203 -23.7173 -24.7589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 PRESSURE: 75040 412.285 58.4718 -105.928 25.9986 543.888 92.438 -67.5801 284.415 -85.0955 GPRESSURE: 75040 423.321 -24.7804 -27.0338 -1.76681 498.378 -0.313381 -1.41967 137.44 35.0402 PRESSAVG: 75040 -10.5261 24.5665 -28.3968 -11.3492 -8.36692 -40.8193 -22.7424 135.539 4.57987 GPRESSAVG: 75040 0.179689 36.8875 -35.8509 -28.1303 -19.0788 -40.2419 -15.7892 133.033 6.12215 TIMING: 75040 CPU: 235.548, 0.00314291/step Wall: 235.548, 0.00314292/step, 0.371004 hours remaining, 233.304688 MB of memory in use. ENERGY: 75040 3950.5616 20440.6621 14885.9682 261.6981 -202621.9388 2861.2884 114.3017 0.0000 52169.4361 -107938.0227 299.8185 -160107.4588 -107574.7317 299.1014 290.3592 318.9131 766417.2730 -4.7711 -4.2590 PRESSURE: 75080 404.676 -119.769 -87.8767 -147.726 117.703 -12.6773 7.33166 71.5108 29.1953 GPRESSURE: 75080 424.72 -20.0402 -127.418 -153.321 189.051 -26.3227 -4.84559 61.9991 15.5992 PRESSAVG: 75080 -39.5168 51.9242 -114.813 19.8221 -48.3581 -146.455 -49.8762 0.795335 -40.9029 GPRESSAVG: 75080 -44.7085 49.7316 -117.383 31.755 -42.3645 -141.153 -42.0109 4.59356 -43.1713 TIMING: 75080 CPU: 235.671, 0.00308846/step Wall: 235.671, 0.00308846/step, 0.364542 hours remaining, 233.304688 MB of memory in use. ENERGY: 75080 3938.9623 20558.3423 14930.8646 241.0386 -202985.5379 3018.1386 110.8842 0.0000 52182.0593 -108005.2480 299.8910 -160187.3073 -107640.4317 299.5010 183.8583 209.7903 767635.4902 -42.9259 -43.4148 PRESSURE: 75120 -76.7916 138.487 -106.486 145.382 -73.1943 10.6862 28.5711 17.6635 36.2622 GPRESSURE: 75120 -6.31702 48.9122 -163.546 114.192 -94.1069 -87.1614 109.104 109.099 71.4936 PRESSAVG: 75120 69.4411 -24.5255 -167.025 -37.1457 -15.9122 -138.529 -49.4259 -99.2822 -51.3841 GPRESSAVG: 75120 77.3167 -27.1772 -164.856 -48.9241 -20.7861 -144.212 -54.4848 -92.6984 -52.8455 TIMING: 75120 CPU: 235.793, 0.00305603/step Wall: 235.793, 0.00305603/step, 0.36068 hours remaining, 233.304688 MB of memory in use. ENERGY: 75120 4077.1016 20420.1552 14870.0902 250.0704 -202583.3955 2989.7433 105.5913 0.0000 51823.4383 -108047.2051 297.8300 -159870.6434 -107682.0077 299.3025 -37.9079 -9.6434 768269.0010 0.7149 1.2284 PRESSURE: 75160 105.839 15.4943 -310.146 53.5264 -336.243 -165.247 -221.801 -216.022 16.7873 GPRESSURE: 75160 110.896 57.3138 -271.203 -15.0605 -227.771 -113.777 -255.4 -110.75 -23.2359 PRESSAVG: 75160 -41.5068 75.3953 -17.6943 87.7397 21.9168 46.8207 108.426 21.4863 -26.005 GPRESSAVG: 75160 -43.4354 78.0854 -21.2001 105.331 27.2757 46.0972 102.921 15.2838 -31.0998 TIMING: 75160 CPU: 235.917, 0.0030821/step Wall: 235.917, 0.00308209/step, 0.363721 hours remaining, 233.304688 MB of memory in use. ENERGY: 75160 3983.9104 20463.7303 14844.7242 251.2059 -202986.5024 2987.2834 112.1357 0.0000 52347.3883 -107996.1242 300.8412 -160343.5125 -107620.9098 298.9138 -71.2058 -46.7033 767585.1861 -15.1983 -15.7532 PRESSURE: 75200 -246.401 -39.2331 -32.2759 62.4676 -73.4474 226.529 -29.5735 185.691 131.303 GPRESSURE: 75200 -134.238 31.6755 -40.0454 17.6133 -88.2112 187.916 -5.62384 156.237 118.332 PRESSAVG: 75200 -70.3463 -57.2783 -182.723 19.0841 -122.302 120.991 -133.327 69.6459 0.0296823 GPRESSAVG: 75200 -72.5071 -59.2896 -181.739 11.1437 -121.115 114.277 -127.352 75.262 1.73961 TIMING: 75200 CPU: 236.04, 0.00308321/step Wall: 236.04, 0.00308321/step, 0.363819 hours remaining, 233.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75200 4036.9779 20459.8021 14870.3342 242.3813 -202624.2049 3036.0870 112.8932 0.0000 51944.2143 -107921.5148 298.5241 -159865.7292 -107561.1414 299.7541 -62.8485 -34.7060 767855.0221 -64.2063 -63.9608 PRESSURE: 75240 280.207 48.9463 191.808 124.88 341.092 -42.5318 155.6 -11.4643 76.5578 GPRESSURE: 75240 226.822 138.756 214.03 75.4622 372.561 -24.6051 127.254 140.206 154.97 PRESSAVG: 75240 26.025 -62.1494 77.8555 31.6697 53.2221 -28.6898 52.0859 -22.1948 -3.02065 GPRESSAVG: 75240 26.9388 -54.7036 76.4166 34.9637 50.3787 -17.7865 45.6834 -30.7511 -2.15719 TIMING: 75240 CPU: 236.164, 0.00309436/step Wall: 236.164, 0.00309436/step, 0.365101 hours remaining, 233.304688 MB of memory in use. ENERGY: 75240 3971.7625 20447.8201 14935.8618 236.0818 -203017.4881 3214.1700 104.0740 0.0000 52135.9912 -107971.7266 299.6263 -160107.7178 -107612.2832 299.3674 232.6188 251.4509 766287.1948 25.4088 25.0534 PRESSURE: 75280 -176.323 -27.4796 76.0187 -38.6156 282.69 -3.07943 41.748 39.5973 361.217 GPRESSURE: 75280 -57.8446 26.8915 10.7033 -50.5884 313.123 -19.897 -16.3516 115.003 313.682 PRESSAVG: 75280 -84.7998 11.1162 74.4945 47.3177 90.1996 34.9924 41.9759 71.657 60.4104 GPRESSAVG: 75280 -87.5112 11.3454 79.07 42.0571 90.9259 34.3387 43.9666 71.8786 62.1284 TIMING: 75280 CPU: 236.287, 0.00307787/step Wall: 236.287, 0.00307787/step, 0.36312 hours remaining, 233.304688 MB of memory in use. ENERGY: 75280 3896.2962 20463.3659 14855.3927 250.1367 -202674.4745 2891.8757 115.3698 0.0000 52261.4904 -107940.5470 300.3475 -160202.0374 -107575.9640 299.1016 155.8617 189.6535 765796.7558 21.9367 21.8477 PRESSURE: 75320 -162.402 -5.07015 -165.054 -66.0073 -34.3566 -5.47566 -201.624 -17.2821 -380.399 GPRESSURE: 75320 -174.325 20.1288 -239.232 -91.3625 -53.8913 -26.8374 -78.9853 63.7201 -284.273 PRESSAVG: 75320 -58.2531 31.4341 -52.6433 -6.36126 -3.5591 32.8669 -91.9364 46.6323 -81.939 GPRESSAVG: 75320 -56.2877 26.4426 -51.451 -5.13063 -8.12467 33.5973 -88.0017 55.1504 -81.3394 TIMING: 75320 CPU: 236.41, 0.00306705/step Wall: 236.41, 0.00306705/step, 0.36181 hours remaining, 233.304688 MB of memory in use. ENERGY: 75320 3973.2479 20617.9822 14920.9326 241.5667 -202662.7369 2645.5883 116.3037 0.0000 52082.6165 -108064.4990 299.3195 -160147.1156 -107712.9529 299.1662 -192.3859 -170.8300 767499.9449 -47.9171 -48.5839 PRESSURE: 75360 -59.3856 50.2242 229.953 -28.1387 -17.0645 -31.7029 229.394 -104.517 -126.631 GPRESSURE: 75360 -8.87742 39.8928 177.568 11.6005 8.95371 -151.483 63.2087 -71.5207 -112.693 PRESSAVG: 75360 -9.08119 40.962 -8.7561 -36.9068 66.1728 -44.4584 -25.0211 -87.3318 -82.5745 GPRESSAVG: 75360 -13.002 43.3664 -8.10459 -34.022 70.653 -49.225 -34.0211 -94.998 -82.7418 TIMING: 75360 CPU: 236.532, 0.00306786/step Wall: 236.532, 0.00306786/step, 0.361871 hours remaining, 233.304688 MB of memory in use. ENERGY: 75360 4002.6750 20734.2202 14922.6632 248.1529 -202922.1972 3068.4743 120.8210 0.0000 51734.7932 -108090.3973 297.3206 -159825.1906 -107737.2101 298.7300 -67.6936 -37.5390 766020.0105 -8.4943 -8.3636 PRESSURE: 75400 -68.8795 -126.381 -226.355 -175.716 -239.414 0.341082 -176.923 -88.7146 13.6877 GPRESSURE: 75400 -56.6172 -34.4489 -198.633 -154.923 -240.348 2.61614 -188.046 -110.334 62.1661 PRESSAVG: 75400 -18.1004 -32.7163 -108.897 -97.1583 -73.7297 -126.609 -91.5026 -211.851 39.6809 GPRESSAVG: 75400 -20.1221 -49.6209 -108.726 -96.5985 -72.9681 -123.829 -90.8427 -205.222 40.8262 TIMING: 75400 CPU: 236.656, 0.00310395/step Wall: 236.656, 0.00310395/step, 0.366094 hours remaining, 233.304688 MB of memory in use. ENERGY: 75400 3898.7368 20570.9528 14916.3536 235.0356 -202587.9595 2845.3479 116.0485 0.0000 51871.1719 -108134.3125 298.1043 -160005.4844 -107774.8960 299.1576 -98.2020 -78.2663 766583.7184 -17.3830 -17.4213 PRESSURE: 75440 201.837 -77.3558 -45.0835 -105.53 -100.483 217.45 85.6256 139.57 148.587 GPRESSURE: 75440 249.388 -136.808 -89.5804 -138.93 -25.236 140.582 79.86 229.68 117.174 PRESSAVG: 75440 138.123 90.5578 -109.711 45.513 -27.277 103.339 -19.2748 13.6619 14.4297 GPRESSAVG: 75440 140.72 99.8195 -110.026 45.5676 -27.9932 99.9941 -7.6788 13.5289 12.4233 TIMING: 75440 CPU: 236.78, 0.00308328/step Wall: 236.78, 0.00308328/step, 0.363622 hours remaining, 233.304688 MB of memory in use. ENERGY: 75440 4064.5459 20564.9536 14965.0234 246.1499 -203021.3480 3090.9677 109.2999 0.0000 51872.3343 -108108.0733 298.1110 -159980.4076 -107749.6877 298.9482 83.3138 113.7755 764881.7492 41.7586 41.7167 PRESSURE: 75480 338.158 74.1857 -223.314 82.2002 -225.199 -56.1051 -69.1813 -77.9708 379.106 GPRESSURE: 75480 269.891 43.4123 -232.422 18.109 -79.7748 -161.397 -48.4104 105.63 378.394 PRESSAVG: 75480 146.465 84.6449 -153.122 78.3511 -138.13 53.1243 -2.01323 9.40611 -29.0539 GPRESSAVG: 75480 147.66 80.9071 -162.999 70.1864 -141.686 60.1501 -5.53238 7.23078 -27.4592 TIMING: 75480 CPU: 236.902, 0.00306793/step Wall: 236.902, 0.00306793/step, 0.361777 hours remaining, 233.304688 MB of memory in use. ENERGY: 75480 3966.7870 20456.7409 14923.1697 234.9614 -203061.7527 3061.9780 102.2178 0.0000 52266.1981 -108049.6999 300.3746 -160315.8980 -107673.4948 298.7242 164.0217 189.5035 764123.3187 -6.9062 -7.1618 PRESSURE: 75520 -167.508 -8.67286 115.108 -6.9125 96.305 316.319 236.359 318.261 -181.257 GPRESSURE: 75520 -111.316 14.4152 148.39 88.7143 12.482 348.678 93.6186 271.245 -72.7102 PRESSAVG: 75520 -7.85729 -63.4554 -139.525 -45.4353 -6.70381 148.421 -6.72411 137.902 44.3424 GPRESSAVG: 75520 -1.54301 -61.5909 -137.357 -30.7266 -11.8881 143.377 -4.2441 135.129 43.9741 TIMING: 75520 CPU: 237.026, 0.00310087/step Wall: 237.026, 0.00310087/step, 0.365627 hours remaining, 233.304688 MB of memory in use. ENERGY: 75520 4033.3806 20594.0269 14928.0622 271.7666 -202943.7331 3010.6837 113.1421 0.0000 51952.2797 -108040.3913 298.5705 -159992.6710 -107673.1380 299.3721 -84.1532 -57.1813 764452.5296 9.9271 10.1810 PRESSURE: 75560 -42.4885 81.5289 -50.2363 72.721 76.0522 -115.928 17.2225 -88.648 -48.8766 GPRESSURE: 75560 15.3937 100.582 -117.413 -5.23729 144.335 -105.33 11.4202 -49.368 -113.483 PRESSAVG: 75560 18.7917 46.8673 -108.634 34.9582 -32.076 -63.4763 -3.26805 -54.7053 -54.442 GPRESSAVG: 75560 7.29584 48.541 -96.9708 28.5608 -20.9147 -60.7135 -7.95283 -50.5606 -52.9972 TIMING: 75560 CPU: 237.151, 0.00312028/step Wall: 237.151, 0.00312027/step, 0.36788 hours remaining, 233.304688 MB of memory in use. ENERGY: 75560 3936.2728 20609.0458 14925.3465 243.7936 -202407.2471 2716.2875 121.7282 0.0000 51866.2050 -107988.5677 298.0758 -159854.7727 -107628.4271 298.6819 -5.1043 15.4150 765971.8774 -22.5754 -22.2053 PRESSURE: 75600 -321.529 -215.769 -55.5504 -268.879 -172.74 168.772 -34.7098 222.613 55.0902 GPRESSURE: 75600 -332.257 -164.88 -18.0071 -322.14 -120.562 188.179 -49.6834 127.504 92.6931 PRESSAVG: 75600 -135.498 -34.2792 -9.20595 -71.0867 50.0838 99.7299 29.4995 146.881 -5.27629 GPRESSAVG: 75600 -127.979 -28.8577 -6.71062 -71.5539 44.0909 99.1892 28.8988 138.237 -8.13205 TIMING: 75600 CPU: 237.276, 0.00311131/step Wall: 237.276, 0.00311132/step, 0.36679 hours remaining, 233.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75600 3986.5815 20610.6941 14926.8220 253.6666 -202592.3239 2810.0643 119.5225 0.0000 51862.5908 -108022.3820 298.0550 -159884.9728 -107660.5676 298.6994 -146.3928 -120.0420 765710.3530 -30.2301 -30.6735 PRESSURE: 75640 121.889 -76.8626 115.462 -117.935 153.442 11.2408 67.7005 89.2955 379.928 GPRESSURE: 75640 175.092 -175.047 126.158 -97.3101 174.457 -3.1833 -61.629 51.9336 377.165 PRESSAVG: 75640 10.8948 6.42894 70.2347 -45.465 78.4782 -6.03665 47.5892 70.4981 1.69701 GPRESSAVG: 75640 8.39459 -4.57909 63.7755 -50.0158 79.4083 -5.06316 54.2126 77.5837 3.145 TIMING: 75640 CPU: 237.401, 0.00312501/step Wall: 237.401, 0.00312501/step, 0.36837 hours remaining, 233.304688 MB of memory in use. ENERGY: 75640 3962.4799 20523.9057 14977.5127 227.3037 -203198.1678 3270.2457 118.3066 0.0000 51989.0641 -108129.3494 298.7819 -160118.4135 -107771.8615 298.9184 218.4197 242.2381 764944.9425 30.3567 30.3160 PRESSURE: 75680 47.2558 89.6035 -63.9758 134.635 -87.5756 205.971 -112.478 246.393 -118.128 GPRESSURE: 75680 46.3316 111.33 4.04397 174.04 -85.5311 163.194 -106.876 163.183 -40.6442 PRESSAVG: 75680 -26.3559 -14.2465 63.0849 -11.243 -48.9267 34.2891 4.83477 91.7696 -18.3422 GPRESSAVG: 75680 -17.2458 -6.52286 60.6797 -4.37085 -55.3456 33.4218 8.75924 94.8266 -19.9744 TIMING: 75680 CPU: 237.526, 0.00311938/step Wall: 237.526, 0.00311938/step, 0.367671 hours remaining, 233.304688 MB of memory in use. ENERGY: 75680 3978.5024 20726.9283 14929.9400 238.4612 -202981.3668 2646.7035 106.3394 0.0000 52259.1011 -108095.3910 300.3338 -160354.4921 -107744.1550 299.0720 -52.8159 -26.6146 764492.0055 -31.2083 -30.8553 PRESSURE: 75720 323.967 -149.885 -244.749 -97.983 1.92359 -52.3994 -130.859 -39.5025 220.821 GPRESSURE: 75720 353.764 -76.5419 -260.49 -83.7476 28.7327 -28.0571 -131.946 -111.068 223.767 PRESSAVG: 75720 -49.6261 -38.6441 -29.3557 19.2002 11.3469 -89.4615 -3.78957 -72.3379 -28.4514 GPRESSAVG: 75720 -58.3021 -41.3418 -34.4239 14.2901 19.2839 -87.6042 -7.51774 -78.8418 -29.6342 TIMING: 75720 CPU: 237.65, 0.00310261/step Wall: 237.65, 0.00310261/step, 0.36566 hours remaining, 233.304688 MB of memory in use. ENERGY: 75720 3937.2710 20566.1805 14930.9221 264.3783 -202922.4767 2952.2450 108.9849 0.0000 51932.3753 -108230.1195 298.4561 -160162.4948 -107862.0585 300.0587 182.2371 202.0880 764443.4938 -22.2435 -22.8841 PRESSURE: 75760 -181.457 -37.5158 -126.583 15.723 -184.066 -131.641 78.2514 -140.386 -338.486 GPRESSURE: 75760 -169.899 4.90067 -214.892 12.1127 -121.222 -126.599 29.8517 -122.763 -305.718 PRESSAVG: 75760 -51.0859 2.00942 -87.367 57.2098 4.75089 -4.59566 87.2233 5.60971 -30.7764 GPRESSAVG: 75760 -43.6117 14.5039 -89.8166 53.8191 -2.81695 -14.4835 81.2344 11.9522 -29.2632 TIMING: 75760 CPU: 237.773, 0.00308429/step Wall: 237.773, 0.00308429/step, 0.363467 hours remaining, 233.304688 MB of memory in use. ENERGY: 75760 3952.8733 20538.6687 14887.8858 258.6334 -202669.4227 2798.9469 127.7240 0.0000 51954.4324 -108150.2581 298.5828 -160104.6905 -107794.0636 299.2137 -234.6699 -198.9463 765430.5041 -25.7038 -25.2306 PRESSURE: 75800 -52.1039 68.3871 -33.1952 106.963 -36.6084 172.333 86.6574 210.525 81.5863 GPRESSURE: 75800 -38.3884 55.2004 -4.02458 81.2693 10.6689 206.62 130.849 122.661 115.525 PRESSAVG: 75800 83.5563 39.1889 -115.91 82.104 -147.682 18.9395 37.8692 32.6506 12.7718 GPRESSAVG: 75800 75.0794 18.0463 -117.949 88.488 -137.997 33.1142 43.2733 25.3322 10.6212 TIMING: 75800 CPU: 237.896, 0.00307521/step Wall: 237.896, 0.00307521/step, 0.362363 hours remaining, 233.304688 MB of memory in use. ENERGY: 75800 3985.6248 20598.3941 14850.1085 253.0285 -202937.3404 3079.5817 128.0561 0.0000 51915.2307 -108127.3159 298.3575 -160042.5466 -107771.5344 298.7749 -2.3753 29.2685 765405.3298 -17.1181 -17.4323 PRESSURE: 75840 269.81 -39.5651 -162.258 -25.1929 32.4604 -88.9117 -74.828 -83.7168 106.942 GPRESSURE: 75840 305.93 28.2354 -125.118 47.3234 42.9395 -26.9599 21.894 -177.452 138.9 PRESSAVG: 75840 26.2426 -2.54931 -121.244 26.0698 -11.2306 12.6554 -13.7479 42.7696 -43.6431 GPRESSAVG: 75840 32.1919 10.9448 -112.587 29.2183 -18.3036 2.50781 -11.4449 53.1421 -42.1184 TIMING: 75840 CPU: 238.019, 0.00307963/step Wall: 238.019, 0.00307963/step, 0.362848 hours remaining, 233.304688 MB of memory in use. ENERGY: 75840 3950.6492 20446.0955 14898.9847 252.1826 -202909.9912 3127.0561 119.2013 0.0000 52029.8790 -108085.9427 299.0164 -160115.8217 -107725.3366 299.1096 136.4040 162.5899 765541.4106 -9.5437 -9.4100 PRESSURE: 75880 277.252 85.8185 191.111 58.8137 -87.7004 138.606 196.142 182.567 -155.145 GPRESSURE: 75880 276.556 68.9854 131.206 82.7285 -70.2277 231.282 120.62 33.4851 -91.7982 PRESSAVG: 75880 -29.8198 136.564 -83.1394 134.225 -25.5936 223.143 -41.9006 226.237 7.86102 GPRESSAVG: 75880 -33.8086 131.784 -84.9026 127.103 -23.3021 227.112 -50.9706 207.587 10.4278 TIMING: 75880 CPU: 238.142, 0.00308215/step Wall: 238.142, 0.00308216/step, 0.363112 hours remaining, 233.304688 MB of memory in use. ENERGY: 75880 3954.0525 20563.9500 14833.1147 243.0256 -202766.3007 3098.5479 114.3886 0.0000 51857.8217 -108101.3997 298.0276 -159959.2214 -107730.6054 298.6247 11.4686 38.1766 766798.4899 -15.8508 -15.5610 PRESSURE: 75920 -287.249 69.0795 104.115 -15.0976 12.4808 -156.242 79.4768 -69.2087 97.5168 GPRESSURE: 75920 -156.948 118.002 159.024 175.411 -10.7781 -178.761 73.9822 20.6788 62.7207 PRESSAVG: 75920 39.851 -21.9516 120.203 -81.142 88.3418 -113.343 110.646 -44.4355 22.0546 GPRESSAVG: 75920 44.5982 -26.8254 123.242 -74.9346 88.7124 -122.494 118.641 -20.5985 16.8647 TIMING: 75920 CPU: 238.265, 0.00306136/step Wall: 238.265, 0.00306135/step, 0.360627 hours remaining, 233.304688 MB of memory in use. ENERGY: 75920 3927.3940 20546.0753 14893.3951 247.2297 -203006.0856 3064.7461 112.9344 0.0000 52164.1270 -108050.1842 299.7880 -160214.3111 -107686.9797 299.0140 -59.0838 -35.0018 766376.0341 50.0825 50.0585 PRESSURE: 75960 135.779 265.537 84.0949 165.269 86.6029 -81.9897 18.1154 8.54983 -62.4595 GPRESSURE: 75960 221.32 77.4674 97.3905 21.9216 110.658 -63.4104 74.1502 10.9307 -80.8785 PRESSAVG: 75960 -44.5714 74.8883 68.4576 -20.0309 167.919 -98.2556 13.0508 -23.7131 -37.1979 GPRESSAVG: 75960 -51.1796 77.7686 65.3334 -30.9413 162.59 -90.3424 9.76262 -32.3601 -25.0549 TIMING: 75960 CPU: 238.39, 0.00313058/step Wall: 238.39, 0.00313058/step, 0.368747 hours remaining, 233.304688 MB of memory in use. ENERGY: 75960 4003.2799 20457.9250 14965.7049 229.7974 -203143.1546 3132.0734 115.7770 0.0000 52169.0719 -108069.5251 299.8164 -160238.5971 -107702.2381 299.3024 53.3073 83.6997 766590.9187 28.7165 28.7852 PRESSURE: 76000 -213.781 -15.2845 35.1088 -69.6753 -74.9927 2.69581 -21.3627 95.6628 119.582 GPRESSURE: 76000 -152.702 83.2156 38.7544 -55.561 -55.7181 -114.829 -88.8013 46.6612 110.626 PRESSAVG: 76000 -76.952 69.0464 9.41155 0.47701 14.7184 -105.893 -51.864 3.17881 -16.5483 GPRESSAVG: 76000 -74.2012 68.4959 10.1699 5.84181 14.5035 -104.605 -48.6793 -9.33538 -20.3357 TIMING: 76000 CPU: 238.516, 0.00315459/step Wall: 238.516, 0.00315459/step, 0.371541 hours remaining, 233.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76000 4029.3194 20564.4255 14890.2271 243.4606 -202831.6158 3041.1410 118.9965 0.0000 51913.9053 -108030.1405 298.3499 -159944.0457 -107663.9150 298.8335 -56.3973 -32.5981 767402.4980 -26.2606 -26.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76040 -140.278 84.7364 126.615 55.3003 -78.1674 215.547 93.6751 306.633 -101.836 GPRESSURE: 76040 -137.609 102.589 134.96 14.2056 -72.2404 195.702 237.298 244.374 -36.6401 PRESSAVG: 76040 -95.4362 60.0991 145.092 13.7114 28.5892 -35.2913 94.4042 49.0129 30.2445 GPRESSAVG: 76040 -102.938 66.0974 142.211 15.3566 33.4638 -36.8147 94.527 61.0828 31.8627 TIMING: 76040 CPU: 238.7, 0.00459667/step Wall: 238.7, 0.00459667/step, 0.541334 hours remaining, 233.304688 MB of memory in use. ENERGY: 76040 3850.7048 20670.2019 14953.4485 244.8831 -202903.3346 2977.4096 119.7053 0.0000 52059.0601 -108027.9213 299.1841 -160086.9814 -107654.3112 298.7745 -106.7605 -82.1633 767383.2743 -12.2008 -12.5371 PRESSURE: 76080 10.4543 198.881 164.932 187.935 18.5953 72.7728 197.94 219.702 -55.8532 GPRESSURE: 76080 28.0188 177.654 201.192 90.1292 63.5952 140.974 258.778 217.877 -34.9507 PRESSAVG: 76080 -127.054 125.46 25.0934 108.195 99.5102 -57.5864 39.4621 60.1754 -55.186 GPRESSAVG: 76080 -117.081 123.243 29.791 106.954 98.416 -51.589 43.9633 52.7108 -61.356 TIMING: 76080 CPU: 238.823, 0.00307437/step Wall: 238.823, 0.00307437/step, 0.362024 hours remaining, 233.304688 MB of memory in use. ENERGY: 76080 3993.2175 20584.7192 14924.8976 234.6673 -203040.3427 3063.8273 120.6201 0.0000 52002.6609 -108115.7329 298.8600 -160118.3937 -107750.2733 298.5447 -8.9345 18.8877 766472.5026 -27.5765 -26.6738 PRESSURE: 76120 172.716 -188.616 -150.478 -122.588 211.675 -32.9292 -160.715 161.873 -19.6753 GPRESSURE: 76120 188.4 -121.673 -125.11 -54.9819 183.441 -66.1299 -212.216 172.842 68.3985 PRESSAVG: 76120 65.6446 -1.39057 -2.09507 28.552 61.6821 -79.8759 25.6051 109.432 14.5458 GPRESSAVG: 76120 61.0039 -1.5159 -4.89827 29.6134 63.8093 -84.9076 24.3765 120.829 17.2429 TIMING: 76120 CPU: 238.947, 0.00308632/step Wall: 238.947, 0.00308632/step, 0.363397 hours remaining, 233.304688 MB of memory in use. ENERGY: 76120 3895.8605 20510.4868 14929.3771 248.0707 -202962.6764 3054.3381 110.9689 0.0000 52064.5040 -108149.0703 299.2154 -160213.5743 -107777.9612 298.3958 121.5719 146.7467 765363.2134 47.2908 47.3521 PRESSURE: 76160 -203.701 -85.053 -92.3509 -12.0537 -262.222 317.754 -137.092 337.152 -109.223 GPRESSURE: 76160 -159.242 -98.1799 -58.2108 -71.8339 -236.605 339.703 -101.389 385.668 -76.9136 PRESSAVG: 76160 44.7564 -78.1674 70.6001 -1.25815 -0.530667 58.8718 23.6377 168.706 55.3258 GPRESSAVG: 76160 46.7167 -73.2855 68.3931 -0.114805 -3.1695 57.7937 10.3196 160.363 54.1399 TIMING: 76160 CPU: 239.07, 0.00308249/step Wall: 239.07, 0.00308249/step, 0.362912 hours remaining, 233.304688 MB of memory in use. ENERGY: 76160 4058.9695 20581.6095 14937.1473 246.7335 -202884.5817 2898.7553 104.9542 0.0000 51920.5696 -108135.8427 298.3882 -160056.4123 -107773.0447 298.9786 -191.7151 -157.5866 766373.5093 33.1838 32.5624 PRESSURE: 76200 -199.289 114.614 218.422 148.352 -174.101 -37.5651 229.112 -161.416 -595.527 GPRESSURE: 76200 -200.538 42.3874 271.929 200.221 -148.616 -78.9524 260.854 -83.6 -547.147 PRESSAVG: 76200 45.7089 -43.1927 112.97 9.04371 91.792 195.113 101.325 136.278 -50.5701 GPRESSAVG: 76200 41.5761 -57.5434 124.719 12.9208 95.2899 197.544 98.0664 143.702 -48.5886 TIMING: 76200 CPU: 239.193, 0.00307177/step Wall: 239.193, 0.00307177/step, 0.361616 hours remaining, 233.304688 MB of memory in use. ENERGY: 76200 3968.6529 20692.3373 14913.4448 247.7287 -202871.9545 2950.9087 110.4238 0.0000 51838.6137 -108149.8446 297.9172 -159988.4583 -107780.8365 299.1112 -322.9725 -298.7671 765867.6111 28.9769 29.4258 PRESSURE: 76240 -191.188 -88.3853 38.7797 -109.511 71.6248 411.286 66.2075 184.096 -157.383 GPRESSURE: 76240 -152.974 -43.2071 -73.9467 -139.367 60.5117 417.961 56.1392 191.54 -110.565 PRESSAVG: 76240 -15.6597 -5.43448 26.1209 -6.51664 13.1023 213.247 49.3928 17.0541 51.7737 GPRESSAVG: 76240 -8.54561 8.22038 16.6678 -14.1418 9.01371 208.184 64.5662 13.6431 48.0488 TIMING: 76240 CPU: 239.315, 0.00306504/step Wall: 239.315, 0.00306504/step, 0.360789 hours remaining, 233.359375 MB of memory in use. ENERGY: 76240 3915.4913 20763.7171 14905.1289 246.6757 -202769.2149 2890.6297 110.2719 0.0000 51831.5638 -108105.7364 297.8767 -159937.3001 -107751.6735 299.0597 -92.3155 -67.6757 765425.6549 16.4054 16.1723 PRESSURE: 76280 5.52124 185.954 -26.3075 169.219 155.567 108.48 58.5431 -118.101 378.368 GPRESSURE: 76280 75.0334 264.044 42.62 219.695 105.318 116.535 90.719 -180.41 450.192 PRESSAVG: 76280 -27.3391 1.63395 82.3671 -22.4999 -99.2674 166.901 136.897 -70.3737 -40.941 GPRESSAVG: 76280 -29.078 -1.26917 84.1983 -18.1777 -96.8309 168.493 131.604 -70.8696 -40.0048 TIMING: 76280 CPU: 239.438, 0.00307376/step Wall: 239.438, 0.00307376/step, 0.361781 hours remaining, 233.359375 MB of memory in use. ENERGY: 76280 3995.0123 20774.0244 14948.2512 247.2940 -202517.7669 2642.8225 118.8342 0.0000 51825.1233 -107966.4050 297.8397 -159791.5284 -107617.2528 299.2553 179.8186 210.1812 765986.1458 -55.8492 -55.3046 LDB: ============= START OF LOAD BALANCING ============== 252.633 LDB: ============== END OF LOAD BALANCING =============== 252.633 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 252.635 PRESSURE: 76320 466.045 31.2379 145.173 27.3002 322.939 -12.0552 283.085 -164.699 238.303 GPRESSURE: 76320 468.077 31.0827 92.2763 50.7226 386.837 1.58107 173.3 -111.34 260.789 PRESSAVG: 76320 113.659 76.1448 -50.9654 62.912 -94.9233 176.698 64.6277 -6.08918 -14.1721 GPRESSAVG: 76320 111.681 71.3558 -46.823 64.6401 -97.7781 184.345 59.2577 -13.3024 -11.9092 TIMING: 76320 CPU: 239.564, 0.0031354/step Wall: 239.564, 0.0031354/step, 0.369002 hours remaining, 234.015625 MB of memory in use. ENERGY: 76320 3975.5218 20543.7771 14970.4953 258.9025 -203088.0817 3081.7543 118.6545 0.0000 52173.8996 -107965.0767 299.8441 -160138.9763 -107604.5799 299.1953 342.4293 371.9009 764581.9976 1.5213 0.6646 PRESSURE: 76360 128.91 -24.7509 -157.1 -37.0539 -2.64535 -113.196 -57.2085 -197.794 -9.48648 GPRESSURE: 76360 190.48 -7.78692 -243.869 -63.6178 31.3317 -115.417 120.277 -123.424 -25.5561 PRESSAVG: 76360 153.288 39.226 -66.4565 36.8868 -29.6506 125.287 52.308 8.96689 6.69401 GPRESSAVG: 76360 153.208 44.2451 -71.8144 24.8588 -26.1153 123.555 62.2081 16.0042 5.01684 TIMING: 76360 CPU: 239.687, 0.00307552/step Wall: 239.687, 0.00307552/step, 0.36192 hours remaining, 234.218750 MB of memory in use. ENERGY: 76360 3983.6818 20750.8220 14904.3324 249.0961 -202871.6307 3006.2649 110.9541 0.0000 51963.6476 -107902.8319 298.6358 -159866.4795 -107555.4524 299.8789 38.9261 65.4185 765736.1438 43.4439 44.0367 LDB: ============= START OF LOAD BALANCING ============== 252.943 LDB: Largest compute 7015 load 0.028704 is 14.7% of average load 0.194998 LDB: Average compute 0.004408 is 2.3% of average load 0.194998 LDB: TIME 252.947 LOAD: AVG 0.194998 MAX 0.215697 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.219 MB LDB: TIME 252.947 LOAD: AVG 0.194998 MAX 0.215697 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.238 MB LDB: TIME 252.948 LOAD: AVG 0.194998 MAX 0.215697 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.238 MB LDB: ============== END OF LOAD BALANCING =============== 252.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 252.954 PRESSURE: 76400 -145.548 37.3783 111.127 -18.0657 -94.3238 184.058 224.025 230.136 -200.518 GPRESSURE: 76400 -185.415 76.846 21.4929 117.874 33.6779 190.187 101.861 180.443 -234.614 PRESSAVG: 76400 -70.3152 14.7563 -118.852 -18.1189 12.901 78.6106 -18.8757 66.2683 -73.5602 GPRESSAVG: 76400 -71.5236 16.2836 -117.45 -7.04829 19.4865 78.2186 -24.9463 62.6542 -79.3396 TIMING: 76400 CPU: 239.821, 0.00336584/step Wall: 239.821, 0.00336584/step, 0.396047 hours remaining, 234.273438 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: 76400 3978.2058 20582.2427 14976.8775 254.9522 -202971.8320 2875.6224 102.9094 0.0000 52344.2420 -107856.7802 300.8231 -160201.0222 -107496.2994 300.3721 -146.7967 -128.7837 767656.8519 -43.6581 -43.7922 PRESSURE: 76440 37.0859 9.45065 -4.40524 -45.3187 -247.326 -61.9407 69.4668 -8.79515 103.206 GPRESSURE: 76440 94.1806 37.7569 -31.8235 -126.624 -287.503 -25.1346 72.0569 -94.4891 187.227 PRESSAVG: 76440 -38.1466 50.5556 -53.6739 -11.4687 -17.8342 -92.4658 45.0613 -36.9417 58.0563 GPRESSAVG: 76440 -37.6282 50.391 -64.5293 -19.0591 -20.3395 -96.9648 58.8522 -32.4538 61.3707 TIMING: 76440 CPU: 239.944, 0.00306677/step Wall: 239.944, 0.00306677/step, 0.360823 hours remaining, 234.273438 MB of memory in use. ENERGY: 76440 3984.7742 20522.7549 14983.7309 235.1688 -203269.0310 3316.0016 111.1049 0.0000 52282.0070 -107833.4887 300.4654 -160115.4957 -107476.9934 300.1441 -35.6783 -2.0316 767787.5743 0.6919 1.1343 PRESSURE: 76480 46.3023 -141.877 24.6102 -202.023 192.006 -133.792 9.33348 -58.9147 21.513 GPRESSURE: 76480 86.5917 -14.9303 -28.1912 -198.856 248.344 -138.288 132.471 -60.628 17.335 PRESSAVG: 76480 -77.2143 24.72 23.9142 -29.3402 -15.3444 -124.438 50.6153 -54.6562 -4.70093 GPRESSAVG: 76480 -77.5829 25.3684 35.6881 -19.8377 -21.078 -122.919 42.7373 -57.2994 1.50423 TIMING: 76480 CPU: 240.067, 0.00306799/step Wall: 240.067, 0.00306799/step, 0.360932 hours remaining, 234.273438 MB of memory in use. ENERGY: 76480 4001.0003 20621.9080 14938.2314 236.1594 -202785.9907 2909.1396 116.8170 0.0000 52187.0273 -107775.7077 299.9196 -159962.7349 -107416.2706 299.5750 86.6072 117.4236 768802.0502 -32.4199 -32.3855 PRESSURE: 76520 284.567 -221.386 -64.3724 -215.002 -68.2475 -37.2393 -132.438 -5.79418 -110.349 GPRESSURE: 76520 367.065 -163.525 -67.2629 -228.55 -102.227 -19.7015 -127.03 -15.5617 -87.1946 PRESSAVG: 76520 51.6834 -54.0915 12.9721 -83.1851 -2.47405 36.2155 -29.1073 95.9189 -22.8972 GPRESSAVG: 76520 57.6639 -62.1691 9.0242 -81.0743 -1.9006 39.0846 -29.7714 91.001 -30.2502 TIMING: 76520 CPU: 240.191, 0.00309289/step Wall: 240.191, 0.00309289/step, 0.363827 hours remaining, 234.531250 MB of memory in use. ENERGY: 76520 3972.6251 20459.5071 14946.1354 240.7933 -202543.2046 2817.7615 116.5215 0.0000 52118.9398 -107870.9211 299.5283 -159989.8608 -107496.5888 299.6374 35.3235 59.2145 767688.0022 8.7707 8.5044 PRESSURE: 76560 -118.777 -149.187 -6.76027 -103.715 -99.3965 -59.1749 -101.001 -98.3309 438.094 GPRESSURE: 76560 -105.126 78.9333 -86.7041 -71.3642 -95.2992 -144.181 -28.3918 -40.5949 485.953 PRESSAVG: 76560 -95.2635 -1.61608 -7.85115 28.6633 45.1768 40.253 -92.0248 40.1077 -18.4175 GPRESSAVG: 76560 -93.942 0.810339 -0.918096 29.2588 43.6877 36.9453 -98.4921 59.9701 -18.0811 TIMING: 76560 CPU: 240.314, 0.00308881/step Wall: 240.314, 0.00308881/step, 0.363312 hours remaining, 234.531250 MB of memory in use. ENERGY: 76560 3913.1300 20629.0798 14909.0451 241.8263 -202834.2007 3115.2998 111.3631 0.0000 52034.1651 -107880.2916 299.0411 -159914.4567 -107518.7497 299.1544 73.3067 95.1760 767756.1414 -22.8348 -22.7785 PRESSURE: 76600 -108.326 -147.258 119.775 -130.023 -120.646 158.403 17.627 76.0369 -30.5334 GPRESSURE: 76600 -109.838 -163.957 238.61 -220.796 -86.3735 162.857 -70.8897 -6.16675 -2.06282 PRESSAVG: 76600 -25.7419 -133.817 -45.8437 -97.3858 109.051 0.0983782 -149.238 -63.4859 7.79964 GPRESSAVG: 76600 -29.7343 -118.619 -44.4775 -104.313 108.098 -1.40324 -146.243 -70.4628 12.6075 TIMING: 76600 CPU: 240.438, 0.00309931/step Wall: 240.438, 0.00309931/step, 0.364513 hours remaining, 234.531250 MB of memory in use. ENERGY: 76600 4050.1817 20426.7325 14937.5811 250.7869 -202865.7576 3039.2263 107.8520 0.0000 52136.9301 -107916.4670 299.6317 -160053.3970 -107557.9939 299.2598 -86.5019 -66.0914 767537.3374 30.3696 30.3239 PRESSURE: 76640 -268.032 -0.691782 30.6455 12.56 -229.443 -252.202 -34.1636 -291.087 -47.6613 GPRESSURE: 76640 -197.161 -72.2181 134.33 123.801 -238.133 -223.423 -2.25856 -280.891 -11.4053 PRESSAVG: 76640 4.46973 -82.3948 124.644 -68.9438 -111.16 11.7473 39.4516 -54.1687 30.1589 GPRESSAVG: 76640 3.30492 -83.8178 127.613 -75.4091 -104.834 23.7314 37.4065 -59.3727 27.6864 TIMING: 76640 CPU: 240.563, 0.00311311/step Wall: 240.563, 0.00311311/step, 0.366102 hours remaining, 234.531250 MB of memory in use. ENERGY: 76640 4007.5386 20339.1983 14960.2578 251.8741 -203171.5094 3185.4628 109.9805 0.0000 52254.1743 -108063.0230 300.3055 -160317.1974 -107694.4448 299.3462 -181.7121 -148.8998 766612.5008 -25.5106 -24.6143 PRESSURE: 76680 25.4195 -19.2429 -180.063 27.7842 -326.116 8.39526 -188.93 -26.342 359.662 GPRESSURE: 76680 70.3961 -95.3549 -145.04 40.5167 -238.839 28.3835 -176.664 73.8191 291.463 PRESSAVG: 76680 -0.34127 10.1324 -124.039 40.2973 24.7195 -81.8199 -152.668 -104.972 4.94651 GPRESSAVG: 76680 5.32847 -1.54473 -131.207 50.6275 17.2392 -94.5693 -145.814 -103.655 3.53054 TIMING: 76680 CPU: 240.686, 0.0030903/step Wall: 240.686, 0.0030903/step, 0.363385 hours remaining, 234.531250 MB of memory in use. ENERGY: 76680 3920.6290 20445.3833 14939.1341 238.2490 -202433.5594 2886.4440 103.1810 0.0000 51869.2162 -108031.3228 298.0931 -159900.5391 -107660.2826 298.6118 19.6551 41.0067 767122.2649 9.7749 8.6994 PRESSURE: 76720 146.679 45.1322 142.428 81.4349 -147.309 8.40675 151.71 13.3195 -191.893 GPRESSURE: 76720 167.205 119.297 101.389 122.945 -228.608 7.65472 61.2208 -74.9737 -50.2763 PRESSAVG: 76720 164.252 21.6126 -35.9224 66.7879 -24.2631 17.4417 -45.6343 3.95202 -28.4457 GPRESSAVG: 76720 159.649 11.0327 -38.4611 77.267 -18.7954 18.4575 -49.0248 -1.52186 -27.9407 TIMING: 76720 CPU: 240.811, 0.00311193/step Wall: 240.811, 0.00311193/step, 0.365894 hours remaining, 234.531250 MB of memory in use. ENERGY: 76720 3940.7388 20526.0345 14932.4608 239.3945 -202723.6414 2820.7652 103.7633 0.0000 52095.8645 -108064.6198 299.3956 -160160.4843 -107699.2201 298.4448 -64.1745 -37.2264 766674.3726 37.1809 37.6375 PRESSURE: 76760 -207.979 188.549 -120.962 220.221 141.376 -152.721 -32.633 -94.4004 180.218 GPRESSURE: 76760 -260.123 194.088 -90.352 218.521 254.995 -86.8187 -44.0802 31.7964 180.216 PRESSAVG: 76760 106.211 -12.8093 -1.44876 17.4975 -88.9851 -110.645 42.9241 -82.4255 -32.5301 GPRESSAVG: 76760 104.313 -0.433301 3.16667 3.3717 -89.803 -105.331 44.3512 -78.7094 -28.8673 TIMING: 76760 CPU: 240.935, 0.00310807/step Wall: 240.935, 0.00310807/step, 0.365405 hours remaining, 234.531250 MB of memory in use. ENERGY: 76760 3988.8475 20280.9793 14974.7383 240.2429 -202710.4222 2908.4464 102.8187 0.0000 52196.2502 -108018.0990 299.9726 -160214.3492 -107654.1809 299.2428 37.8714 58.3624 765588.9585 -5.1015 -4.7858 PRESSURE: 76800 -260.841 -76.5402 261.395 0.312491 41.756 -78.2546 332.071 90.3371 -305.974 GPRESSURE: 76800 -143.305 -47.6285 307.248 -67.4476 -2.15188 -75.6096 403.757 135.942 -289.2 PRESSAVG: 76800 14.1089 -24.6283 -7.41614 24.7401 36.1139 -66.485 79.8342 46.0304 63.8357 GPRESSAVG: 76800 20.7201 -32.0784 -5.76546 23.0789 34.2827 -65.3068 78.3472 35.474 59.1706 TIMING: 76800 CPU: 241.058, 0.00306817/step Wall: 241.058, 0.00306817/step, 0.360681 hours remaining, 234.531250 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: 76800 4052.5082 20357.9189 14988.6399 258.0366 -202659.2070 2914.0612 111.8917 0.0000 51957.5453 -108018.6052 298.6007 -159976.1505 -107656.1840 298.7508 -175.0196 -144.8857 765916.5171 38.0195 38.0578 PRESSURE: 76840 181.401 -235.628 -37.6361 -135.323 198.516 -340.815 39.1509 -159.854 -32.6853 GPRESSURE: 76840 251.049 -120.931 -29.3357 -52.6378 243.894 -351.865 59.5443 -156.502 -54.3873 PRESSAVG: 76840 51.3283 -43.1341 36.3364 40.8878 -32.5311 -180.723 109.495 -4.23888 61.1932 GPRESSAVG: 76840 51.4176 -34.4605 40.0291 45.7603 -32.5037 -188.202 103.168 10.2428 59.9021 TIMING: 76840 CPU: 241.181, 0.00308087/step Wall: 241.181, 0.00308087/step, 0.362139 hours remaining, 234.531250 MB of memory in use. ENERGY: 76840 3955.4837 20496.2249 14906.6689 264.8006 -202616.2597 2926.3813 127.8446 0.0000 51925.3929 -108013.4628 298.4159 -159938.8556 -107647.1051 298.2961 115.7436 146.8519 764804.9914 26.6635 26.2720 PRESSURE: 76880 -13.5245 68.6536 -84.8643 139.905 -13.4534 -40.0045 -41.1461 88.8382 110.867 GPRESSURE: 76880 31.4411 164.786 -57.8767 177.65 -84.922 -31.4019 -105.054 92.384 191.997 PRESSAVG: 76880 -28.8463 -71.7427 -36.6519 10.157 26.5234 -140.457 26.036 17.2554 -51.3359 GPRESSAVG: 76880 -33.834 -68.9628 -41.9822 7.5522 31.0417 -132.273 29.8955 6.05625 -51.3652 TIMING: 76880 CPU: 241.305, 0.00308955/step Wall: 241.305, 0.00308955/step, 0.363125 hours remaining, 234.531250 MB of memory in use. ENERGY: 76880 3963.9183 20592.6066 14873.7889 239.1116 -202635.0360 2809.1235 108.5825 0.0000 52014.1776 -108033.7270 298.9262 -160047.9046 -107675.2038 298.9360 27.9631 46.1719 764861.3269 -17.8862 -18.0525 PRESSURE: 76920 -203.069 -112.916 -98.9624 -44.5404 -18.5225 82.5164 -118.316 124.978 -62.4152 GPRESSURE: 76920 -183.491 -177.863 -84.6292 -59.6912 14.6454 59.3466 -171.009 38.8855 -40.2415 PRESSAVG: 76920 -27.6281 18.3831 -14.1945 97.6415 116.128 -14.6943 -11.8211 75.3753 -12.741 GPRESSAVG: 76920 -29.0213 21.7401 -12.8325 90.7877 114.449 -20.2548 -11.1433 75.8111 -10.4726 TIMING: 76920 CPU: 241.428, 0.00309466/step Wall: 241.428, 0.00309466/step, 0.363692 hours remaining, 234.531250 MB of memory in use. ENERGY: 76920 3943.4422 20573.0466 14835.5596 245.1951 -202353.0314 2713.7106 104.8448 0.0000 51975.8489 -107961.3835 298.7059 -159937.2324 -107606.3419 299.4266 -94.6690 -69.6958 765396.2504 25.2530 24.9851 PRESSURE: 76960 106.987 -292.547 132.093 -263.812 263.747 -127.082 101.152 -203.199 -112.024 GPRESSURE: 76960 177.211 -324.198 103.69 -215.807 320.806 -119.118 159.772 -66.4318 -160.868 PRESSAVG: 76960 7.11831 -61.0938 98.1918 -13.5657 32.8338 -31.1989 75.9175 -63.5805 -10.5051 GPRESSAVG: 76960 6.8123 -68.6566 92.83 -11.3598 33.1894 -27.2321 74.3271 -61.9471 -9.52037 TIMING: 76960 CPU: 241.552, 0.00310229/step Wall: 241.552, 0.00310228/step, 0.364552 hours remaining, 234.531250 MB of memory in use. ENERGY: 76960 3965.7182 20455.8276 15006.2934 240.6352 -202671.0496 2971.9344 111.4577 0.0000 52011.5857 -107907.5975 298.9113 -159919.1831 -107554.0577 299.2886 86.2368 112.3829 764380.1283 9.8157 10.1604 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: 77000 206.944 190.581 -72.9275 211.179 278.866 330.934 -169.918 198.611 206.466 GPRESSURE: 77000 279.411 149.204 -169.321 146.188 296.377 268.691 -102.92 191.894 186.736 PRESSAVG: 77000 -93.254 -12.5968 -0.613857 6.16589 121.649 79.4594 -68.0432 -33.3635 -24.6143 GPRESSAVG: 77000 -91.1785 -10.4805 4.30744 -3.0768 123.433 73.0968 -66.9676 -30.1672 -30.0423 TIMING: 77000 CPU: 241.74, 0.00467692/step Wall: 241.74, 0.00467692/step, 0.549538 hours remaining, 234.531250 MB of memory in use. ENERGY: 77000 3984.1390 20570.2146 14948.0983 251.9643 -202593.1721 3178.5272 123.0339 0.0000 51701.8772 -107835.3176 297.1314 -159537.1948 -107475.3421 298.5073 230.7586 254.1747 764878.1462 1.2601 0.7375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 PRESSURE: 77040 -84.6377 62.277 23.5646 58.8894 -93.735 24.879 -66.2492 -53.2467 0.728619 GPRESSURE: 77040 -38.1516 23.4865 -68.0811 141.929 -72.7664 -62.5627 -71.5823 24.8561 23.6144 PRESSAVG: 77040 -49.012 -46.2889 -21.7313 -34.4764 93.1769 -35.7344 -122.94 -146.112 -47.9115 GPRESSAVG: 77040 -51.0407 -51.8973 -29.2271 -15.339 92.57 -29.9708 -123.894 -145.66 -44.9549 TIMING: 77040 CPU: 241.865, 0.00314317/step Wall: 241.865, 0.00314317/step, 0.369287 hours remaining, 234.531250 MB of memory in use. ENERGY: 77040 3914.8190 20571.5294 14899.5084 228.9758 -202403.6008 2800.1717 123.9152 0.0000 52129.5802 -107735.1010 299.5894 -159864.6812 -107374.3903 299.3289 -59.2147 -29.1012 766702.1336 -1.2489 -1.1419 PRESSURE: 77080 51.8561 175.733 -56.2769 155.076 284.345 -152.776 -120.944 -168.78 195.988 GPRESSURE: 77080 88.354 54.4868 -58.5045 -0.413908 263.508 -167.431 -109.901 -184.571 243.652 PRESSAVG: 77080 -99.6849 37.7054 7.6215 21.9342 44.3951 23.5217 -53.3395 -16.6782 -11.9044 GPRESSAVG: 77080 -101.517 35.0982 13.2654 15.4216 40.3241 25.4091 -47.8092 -14.21 -5.26611 TIMING: 77080 CPU: 241.989, 0.00309186/step Wall: 241.989, 0.00309186/step, 0.363225 hours remaining, 234.531250 MB of memory in use. ENERGY: 77080 3952.2213 20518.6858 14923.6227 227.2771 -203261.0592 3361.4695 118.7012 0.0000 52381.1385 -107777.9432 301.0351 -160159.0816 -107418.1745 299.5207 177.3964 198.5045 765087.9012 -22.3981 -22.1530 PRESSURE: 77120 -378.188 1.7069 261.274 -44.316 -531.869 -116.489 186.166 -77.5518 -37.5219 GPRESSURE: 77120 -428.978 36.2595 156.451 5.93497 -372.35 -74.2945 232.527 62.8166 -62.9092 PRESSAVG: 77120 10.4423 21.9043 92.9654 -11.803 84.7838 -100.746 11.5527 -76.8659 28.8849 GPRESSAVG: 77120 13.18 23.4178 85.9447 -10.636 87.1782 -96.8952 0.0068337 -82.0989 23.6458 TIMING: 77120 CPU: 242.113, 0.00309136/step Wall: 242.113, 0.00309136/step, 0.363131 hours remaining, 234.531250 MB of memory in use. ENERGY: 77120 3917.2169 20303.3394 14994.6313 254.9668 -201992.8353 2472.7205 118.8362 0.0000 52231.1956 -107699.9287 300.1734 -159931.1242 -107338.9398 300.0115 -315.8596 -288.0791 767845.1281 41.3703 41.3347 PRESSURE: 77160 -143.688 48.2591 -119.167 -0.792063 -350.074 13.6629 -161.941 124.987 -135.492 GPRESSURE: 77160 -119.178 -16.5819 -135.825 12.5133 -300.351 39.6567 -120.129 14.9706 -129.46 PRESSAVG: 77160 103.331 27.0946 122.011 -16.0318 -32.3995 -20.1071 55.9276 63.9058 -57.5316 GPRESSAVG: 77160 102.186 27.6359 135.291 -18.4572 -31.4705 -30.8965 62.373 68.0742 -56.1419 TIMING: 77160 CPU: 242.236, 0.00309436/step Wall: 242.236, 0.00309435/step, 0.363449 hours remaining, 234.531250 MB of memory in use. ENERGY: 77160 3908.1005 20431.5961 14957.2119 234.9465 -202461.5233 2973.8620 123.0641 0.0000 52103.1772 -107729.5648 299.4377 -159832.7420 -107361.6346 299.7438 -209.7513 -182.9962 767101.4479 4.4665 4.8579 PRESSURE: 77200 -39.5628 133.312 64.4076 114.7 434.927 -93.9896 49.1658 12.2346 249.106 GPRESSURE: 77200 -61.8297 92.4654 -8.90841 122.429 390.921 -139.14 112.262 -19.621 403.246 PRESSAVG: 77200 54.1883 121.776 5.09617 86.4158 52.2562 -53.2356 -16.5283 60.3027 65.2367 GPRESSAVG: 77200 53.1508 116.808 -5.77106 90.1002 47.6607 -55.5725 -19.8463 57.9575 67.9058 TIMING: 77200 CPU: 242.361, 0.00311839/step Wall: 242.361, 0.00311839/step, 0.366238 hours remaining, 234.531250 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: 77200 3988.5563 20524.5803 14921.8518 257.3816 -202520.4625 2957.7520 119.3578 0.0000 52015.0500 -107735.9326 298.9312 -159750.9826 -107375.1291 299.7510 214.8234 244.1125 766269.0786 57.2271 56.2391 PRESSURE: 77240 242.235 -79.8292 -42.3433 -60.8981 171.505 -13.4665 -22.9496 55.3496 465.205 GPRESSURE: 77240 289.693 -80.7309 3.69716 -69.4573 240.343 84.3365 -62.3907 -7.02145 418.029 PRESSAVG: 77240 73.9775 -85.2802 45.6105 -84.9544 -173.041 -77.8384 49.3298 19.2287 43.2504 GPRESSAVG: 77240 70.0076 -81.0258 43.7371 -84.6139 -167.205 -78.5405 51.9524 29.3055 43.461 TIMING: 77240 CPU: 242.485, 0.00310135/step Wall: 242.485, 0.00310135/step, 0.364201 hours remaining, 234.531250 MB of memory in use. ENERGY: 77240 4004.0839 20294.5860 14887.6971 240.2827 -202556.4105 3056.6018 110.1795 0.0000 52222.6805 -107740.2991 300.1245 -159962.9796 -107372.8007 299.2570 292.9817 316.0219 765668.8633 -18.6044 -17.9120 PRESSURE: 77280 237.514 98.8737 75.8483 82.4157 -182.253 -95.6161 212.931 -66.9657 279.372 GPRESSURE: 77280 357.235 108.425 91.1649 117.66 -212.441 -108.231 152.108 -42.578 260.526 PRESSAVG: 77280 74.4244 -46.2188 24.2227 -43.7103 -149.679 -37.2536 104.338 0.192518 44.2261 GPRESSAVG: 77280 79.2318 -47.1979 28.6995 -56.822 -156.707 -34.2281 103.27 -4.28436 44.4498 TIMING: 77280 CPU: 242.609, 0.00308574/step Wall: 242.609, 0.00308574/step, 0.362335 hours remaining, 234.531250 MB of memory in use. ENERGY: 77280 3880.3814 20368.7221 14943.2292 235.5452 -202506.0252 3108.3072 115.6990 0.0000 52060.9505 -107793.1904 299.1950 -159854.1409 -107422.7748 298.8314 111.5447 135.1066 766571.3529 -10.3427 -11.0084 PRESSURE: 77320 -39.8127 -217.187 -117.431 -238.39 -251.663 113.917 33.9611 81.3456 53.918 GPRESSURE: 77320 -125.174 -222.334 -78.7014 -184.877 -179.142 87.0885 11.2795 62.2747 152.977 PRESSAVG: 77320 2.64402 -43.7594 -28.8097 -66.5896 -137.981 -15.2771 121.102 -14.4958 35.8579 GPRESSAVG: 77320 3.63059 -39.2728 -33.4307 -54.4284 -129.673 -9.51264 128.591 -16.8794 28.0185 TIMING: 77320 CPU: 242.732, 0.00308123/step Wall: 242.732, 0.00308123/step, 0.361771 hours remaining, 234.531250 MB of memory in use. ENERGY: 77320 3959.6558 20459.1936 14947.7369 234.8316 -202331.8177 2722.8095 115.5504 0.0000 52166.7737 -107725.2661 299.8032 -159892.0398 -107350.8697 298.9936 -79.1859 -50.4465 767209.6137 -33.1596 -32.6747 PRESSURE: 77360 -283.709 -9.92802 -102.092 28.0841 -129.219 39.0357 -23.331 16.923 -65.6524 GPRESSURE: 77360 -295.571 -96.2649 -183.613 35.7996 -129.379 1.79539 -193.668 113.793 19.4479 PRESSAVG: 77360 -46.7184 94.3915 -125.575 112.941 -19.0567 9.2989 -8.41997 -15.3074 6.75833 GPRESSAVG: 77360 -44.7013 83.5601 -116.757 106.825 -26.1065 8.09371 -24.5683 -6.08725 10.1896 TIMING: 77360 CPU: 242.856, 0.00309313/step Wall: 242.856, 0.00309313/step, 0.363134 hours remaining, 234.531250 MB of memory in use. ENERGY: 77360 3976.0977 20604.3591 14899.7623 246.6431 -202578.0681 2830.3909 112.6138 0.0000 52203.6747 -107704.5265 300.0152 -159908.2011 -107340.9276 300.0378 -159.5267 -135.1675 767166.2874 -19.6723 -20.2061 PRESSURE: 77400 330.25 40.8578 203.464 49.5516 -240.804 19.5397 267.387 -32.6218 -109.609 GPRESSURE: 77400 340.435 49.195 207.903 48.5481 -189.08 41.9494 113.397 60.3242 -91.0897 PRESSAVG: 77400 85.3558 -58.5547 -39.1713 -31.151 -43.7488 0.513405 25.7162 -36.7126 -18.9081 GPRESSAVG: 77400 80.1078 -51.8715 -44.2155 -20.9857 -38.1309 -1.14643 36.542 -38.8548 -18.365 TIMING: 77400 CPU: 242.979, 0.00309466/step Wall: 242.979, 0.00309466/step, 0.363278 hours remaining, 234.531250 MB of memory in use. ENERGY: 77400 3988.4204 20694.6592 14872.0998 252.5857 -202866.5194 3136.8743 116.2106 0.0000 52101.5848 -107704.0845 299.4285 -159805.6694 -107345.2761 300.1430 -6.7210 20.0884 767105.9902 7.5663 7.8706 PRESSURE: 77440 -212.334 -61.9873 -162.398 -71.7999 152.121 175.144 -110.433 72.4084 278.434 GPRESSURE: 77440 -192.521 15.2778 -150.469 -83.3729 211.305 231.374 -64.3582 49.6247 268.688 PRESSAVG: 77440 -80.3082 -3.8892 6.95254 -7.57479 77.2634 117.911 57.471 37.1423 50.1342 GPRESSAVG: 77440 -72.6138 4.16684 6.87707 -20.176 72.15 122.485 62.5428 27.3043 47.6982 TIMING: 77440 CPU: 243.103, 0.00309055/step Wall: 243.103, 0.00309055/step, 0.362761 hours remaining, 234.531250 MB of memory in use. ENERGY: 77440 3933.2262 20535.0834 14937.5619 227.7366 -202705.3463 2982.2359 130.2718 0.0000 52382.5677 -107576.6628 301.0433 -159959.2305 -107216.0168 300.4568 72.7404 95.8239 767977.8092 15.6964 15.7448 PRESSURE: 77480 -172.784 43.089 -158.824 39.7222 -255.095 1.46176 -76.1964 -144.194 45.8206 GPRESSURE: 77480 -138.61 93.114 -221.379 93.0317 -186.421 35.2043 -119.055 -164.642 52.3348 PRESSAVG: 77480 100.926 -41.8491 -19.5867 -47.5138 33.0388 80.0694 43.8516 -36.138 -17.5574 GPRESSAVG: 77480 94.5819 -46.1349 -17.7712 -45.072 35.1152 77.5265 37.3704 -38.47 -12.1193 TIMING: 77480 CPU: 243.227, 0.00310871/step Wall: 243.227, 0.0031087/step, 0.364858 hours remaining, 234.531250 MB of memory in use. ENERGY: 77480 3916.2323 20536.9809 14938.8013 250.0517 -202603.5497 3106.4156 119.8573 0.0000 52295.5991 -107439.6116 300.5435 -159735.2107 -107085.0245 300.0648 -127.3527 -90.8986 767422.3203 38.8024 39.1926 PRESSURE: 77520 -10.3396 185.21 -203.738 191.106 -190.098 -90.9363 -87.346 -223.304 0.735272 GPRESSURE: 77520 -12.2714 220.388 -206.152 45.0946 -169.109 -70.7572 -56.6164 -191.868 54.8493 PRESSAVG: 77520 -20.0813 30.5826 35.7955 26.3143 15.0054 161.503 144.124 9.19892 35.3101 GPRESSAVG: 77520 -11.5285 27.3631 30.7947 28.5793 7.44089 164.609 153.116 5.09234 33.205 TIMING: 77520 CPU: 243.35, 0.0030766/step Wall: 243.35, 0.0030766/step, 0.361056 hours remaining, 234.531250 MB of memory in use. ENERGY: 77520 4042.9106 20551.2936 14952.9061 250.4643 -202489.9352 2873.5521 117.5796 0.0000 52177.4180 -107523.8108 299.8643 -159701.2288 -107157.0287 300.1948 -66.5673 -42.1770 767633.5541 10.0781 9.7058 PRESSURE: 77560 122.287 -71.2526 201.553 -59.2513 -415.064 129.612 207.172 120.721 -188.432 GPRESSURE: 77560 71.6103 -135.572 118.585 -112.733 -350.599 177.809 139.59 119.139 -126.362 PRESSAVG: 77560 110.351 -86.9582 -56.0787 -76.1398 -47.3823 109.963 20.7007 36.5456 50.6735 GPRESSAVG: 77560 99.7697 -81.6258 -55.608 -81.3056 -40.0211 109.814 16.2209 38.6867 54.2711 TIMING: 77560 CPU: 243.474, 0.00308654/step Wall: 243.474, 0.00308654/step, 0.362188 hours remaining, 234.531250 MB of memory in use. ENERGY: 77560 3944.1466 20621.7987 14931.9145 237.7443 -202664.1287 2894.2976 118.2009 0.0000 52355.3788 -107560.6472 300.8871 -159916.0260 -107206.0158 299.7381 -160.4028 -135.1170 766481.3159 37.8809 38.0065 PRESSURE: 77600 299.882 -22.9044 65.0738 2.55146 -8.20489 104.535 -9.79908 130.894 184.342 GPRESSURE: 77600 318.986 1.7687 200.371 94.3748 45.6764 146.951 -63.6473 -35.1747 182.769 PRESSAVG: 77600 85.0791 12.1521 112.321 33.8911 -55.2027 -31.112 71.2135 -13.5236 23.4844 GPRESSAVG: 77600 95.9662 6.02012 120.491 45.0378 -61.6488 -30.1421 66.1172 -13.3661 18.8083 TIMING: 77600 CPU: 243.597, 0.00306865/step Wall: 243.597, 0.00306865/step, 0.360055 hours remaining, 234.531250 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: 77600 3984.3674 20493.9549 14900.7755 243.7088 -202520.2824 2983.8009 118.3460 0.0000 52259.4002 -107535.9288 300.3355 -159795.3290 -107173.3034 299.9219 158.6730 182.4771 768037.1578 17.7869 17.7086 PRESSURE: 77640 54.5173 130.233 14.8939 120.441 154.937 6.31675 -81.6378 41.8477 57.8803 GPRESSURE: 77640 153.346 142.528 -10.0351 78.7373 78.4638 80.0643 -44.06 102.663 114.286 PRESSAVG: 77640 52.0173 57.2287 152.683 68.9086 -48.9368 25.1849 58.423 61.9261 70.8019 GPRESSAVG: 77640 50.6857 57.5977 150.859 67.9188 -48.8898 21.957 62.5018 65.4265 72.2821 TIMING: 77640 CPU: 243.719, 0.00306948/step Wall: 243.719, 0.00306948/step, 0.360118 hours remaining, 234.531250 MB of memory in use. ENERGY: 77640 4001.3478 20626.5769 14917.5496 258.7111 -203004.7436 3354.9836 124.2964 0.0000 52135.2510 -107586.0274 299.6220 -159721.2784 -107225.9068 299.7727 89.1116 115.3654 767318.6646 24.6275 24.6926 PRESSURE: 77680 -236.77 -78.1923 272.86 -108.697 -356.549 -20.6117 205.561 20.4928 -165.91 GPRESSURE: 77680 -221.798 38.7512 314.179 -131.712 -289.381 -103.511 126.421 -14.2713 -192.878 PRESSAVG: 77680 18.2295 66.384 197.515 44.3342 -55.8349 -19.5733 117.373 10.9773 81.8996 GPRESSAVG: 77680 7.65524 72.1002 192.053 45.8545 -50.4615 -31.9963 111.365 17.0621 85.7733 TIMING: 77680 CPU: 243.843, 0.00309697/step Wall: 243.843, 0.00309697/step, 0.363309 hours remaining, 234.531250 MB of memory in use. ENERGY: 77680 3968.8892 20665.5793 14933.5184 256.6543 -202843.4252 2876.6689 121.9562 0.0000 52282.6447 -107737.5142 300.4691 -160020.1589 -107377.0775 299.8149 -253.0766 -234.6854 767775.8005 14.7647 14.3223 PRESSURE: 77720 141.506 -138.025 -147.714 -219.659 -281.109 45.2274 -166.755 48.1207 -118.573 GPRESSURE: 77720 150.895 -122.629 -187.942 -231.954 -269.387 100.148 -153.799 164.443 -77.1772 PRESSAVG: 77720 -36.5143 59.8719 121.045 -0.565255 21.9669 -33.5931 67.3425 -14.3737 -71.3023 GPRESSAVG: 77720 -27.884 60.7609 123.384 -5.96373 12.2829 -16.2584 75.3934 -19.1326 -69.8642 TIMING: 77720 CPU: 243.967, 0.00308508/step Wall: 243.967, 0.00308508/step, 0.361879 hours remaining, 234.531250 MB of memory in use. ENERGY: 77720 3909.0586 20438.1372 14992.3327 265.5633 -202645.3938 3001.7913 120.6651 0.0000 52120.8546 -107796.9912 299.5393 -159917.8458 -107428.9874 299.9215 -86.0585 -65.2230 767201.7944 -28.6166 -28.4884 PRESSURE: 77760 261.213 93.7469 230.203 -9.26765 63.262 135.189 294.958 124.825 -165.807 GPRESSURE: 77760 221.153 86.9845 305.383 48.7121 216.056 157.798 271.334 42.3267 -186.747 PRESSAVG: 77760 16.1337 54.3699 71.6077 -40.4264 -39.3905 122.964 100.796 117.598 -10.2733 GPRESSAVG: 77760 5.08997 51.3651 75.4765 -47.695 -31.0714 121.74 91.8414 114.537 -7.47977 TIMING: 77760 CPU: 244.09, 0.00309323/step Wall: 244.09, 0.00309323/step, 0.362802 hours remaining, 234.531250 MB of memory in use. ENERGY: 77760 3966.3719 20485.1972 14973.3371 234.9657 -203063.5163 3212.1887 116.2771 0.0000 52256.5149 -107818.6637 300.3189 -160075.1786 -107461.0296 299.2424 52.8894 83.4872 767221.9141 -11.1767 -11.1537 PRESSURE: 77800 -215.768 178.95 -191.865 123.56 -118.309 127.371 -81.1349 118.398 53.0942 GPRESSURE: 77800 -197.009 189.256 -264.988 100.025 -34.4173 155.276 -40.8458 103.623 12.2394 PRESSAVG: 77800 -43.3081 -21.9516 -107.563 -108.243 25.3084 89.6141 -8.53606 72.7053 10.8714 GPRESSAVG: 77800 -35.2499 -23.3558 -118.386 -91.0231 19.3092 87.9334 -8.2709 65.9986 9.28652 TIMING: 77800 CPU: 244.214, 0.00309461/step Wall: 244.214, 0.00309461/step, 0.362929 hours remaining, 234.531250 MB of memory in use. ENERGY: 77800 4050.5523 20531.6850 14938.5444 242.8924 -202968.5481 3057.8989 117.5607 0.0000 52087.0496 -107942.3648 299.3450 -160029.4144 -107578.7777 299.8254 -93.6609 -73.0623 766857.5412 -2.3761 -2.2181 PRESSURE: 77840 405.307 -128.314 103.783 -132.206 -85.1917 64.1726 180.036 46.9595 45.1613 GPRESSURE: 77840 462.725 -31.1614 156.903 -339.49 -55.6623 78.7917 151.025 40.8401 18.6317 PRESSAVG: 77840 2.35471 30.279 -192.516 9.8598 -100.085 81.3767 -92.8423 70.1292 48.8338 GPRESSAVG: 77840 -1.50671 35.2439 -185.546 -2.5522 -93.2323 81.6274 -91.0201 80.3293 46.8809 TIMING: 77840 CPU: 244.337, 0.00308318/step Wall: 244.337, 0.00308318/step, 0.361554 hours remaining, 234.531250 MB of memory in use. ENERGY: 77840 4058.2307 20644.4801 14861.2721 246.3206 -203201.0004 3194.4812 113.4516 0.0000 52115.0571 -107967.7070 299.5059 -160082.7641 -107614.8100 299.5411 121.7588 141.8982 766323.5341 -16.2987 -15.9527 PRESSURE: 77880 -201.377 -277.959 167.793 -266.868 -14.9094 -21.528 178.123 -49.1993 -198.068 GPRESSURE: 77880 -141.398 -260.502 127.691 -201.203 -35.3659 39.6017 170.519 28.1293 -158.134 PRESSAVG: 77880 86.3291 -25.3942 153.781 -23.4021 40.6514 118.043 178.064 89.9045 -33.6705 GPRESSAVG: 77880 90.1495 -28.8425 158.953 -11.3609 42.7747 110.751 177.72 88.8847 -40.2329 TIMING: 77880 CPU: 244.462, 0.00311306/step Wall: 244.462, 0.00311306/step, 0.365023 hours remaining, 234.531250 MB of memory in use. ENERGY: 77880 4043.4385 20566.4678 14916.2464 245.9380 -203059.1071 2994.7338 110.9047 0.0000 52146.3151 -108035.0627 299.6856 -160181.3778 -107676.6705 299.5278 -138.1181 -111.6327 766898.9911 31.1033 30.8971 PRESSURE: 77920 197.017 223.673 -61.5314 197.032 123.459 -145.386 -16.2643 -144.551 143.03 GPRESSURE: 77920 264.144 134.582 -116.052 176.234 147.794 -79.2439 -19.4931 -142.847 131.75 PRESSAVG: 77920 45.3365 -39.7415 51.2482 -44.7178 69.151 -73.6975 87.8742 -73.3347 -2.23324 GPRESSAVG: 77920 39.2146 -38.8182 34.4265 -55.0217 65.2004 -69.2796 87.9575 -72.1099 7.05533 TIMING: 77920 CPU: 244.584, 0.00305599/step Wall: 244.584, 0.00305599/step, 0.358298 hours remaining, 234.531250 MB of memory in use. ENERGY: 77920 4054.5480 20395.9143 14936.1812 274.0806 -203162.6942 3078.1890 106.4688 0.0000 52173.3542 -108143.9582 299.8410 -160317.3124 -107783.0401 298.9416 154.5019 181.2292 765855.8537 37.4181 37.1568 PRESSURE: 77960 185.196 -266.066 270.875 -298.155 184.102 -40.6593 277.876 20.7891 734.723 GPRESSURE: 77960 143.881 -207.563 246.465 -156.565 253.455 -16.9008 202.714 -47.7065 789.983 PRESSAVG: 77960 -24.5001 58.8164 44.7199 26.5879 -32.4385 -96.2717 53.3665 -74.578 -18.5197 GPRESSAVG: 77960 -20.9457 53.5782 48.3489 33.6044 -34.6794 -94.9205 58.0317 -84.4545 -20.0427 TIMING: 77960 CPU: 244.708, 0.0030903/step Wall: 244.708, 0.0030903/step, 0.362286 hours remaining, 234.531250 MB of memory in use. ENERGY: 77960 3909.1713 20541.9818 14973.0326 245.2733 -203108.2275 3149.2512 102.0367 0.0000 52054.5336 -108132.9470 299.1581 -160187.4805 -107764.0873 299.1859 368.0068 395.7731 765608.0755 -25.1527 -25.2226 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: 78000 464.615 146.962 -54.5167 100.749 279.016 -270.046 -39.8019 -145.619 62.3898 GPRESSURE: 78000 519.367 130.086 -38.5399 74.028 293.425 -263.679 -54.314 -153.864 73.3039 PRESSAVG: 78000 15.5716 -6.72835 -21.9966 -47.1861 132.832 -174.129 -4.63193 -72.3169 43.5275 GPRESSAVG: 78000 13.5681 -2.2119 -9.37663 -56.8632 136.245 -172.216 -0.815267 -69.5008 42.9735 TIMING: 78000 CPU: 244.856, 0.00371539/step Wall: 244.856, 0.00371539/step, 0.435526 hours remaining, 234.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78000 3873.8769 20541.1738 14923.2140 265.7749 -203226.3914 3241.4210 108.6774 0.0000 52226.4096 -108045.8440 300.1459 -160272.2536 -107683.8782 299.4428 268.6736 295.3652 765628.4710 63.9771 64.2624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 PRESSURE: 78040 276.162 -5.61463 82.9017 -57.0267 -90.8222 -15.2816 79.7478 100.044 -138.22 GPRESSURE: 78040 304.642 129.334 87.1289 41.4409 -19.606 14.8209 130.25 7.91391 -151.795 PRESSAVG: 78040 103.249 167.155 -20.3553 119.559 -109.585 -67.3928 -19.5442 48.9568 10.602 GPRESSAVG: 78040 109.452 172.011 -32.0504 121.549 -111.732 -65.6472 -21.0842 44.6272 4.94971 TIMING: 78040 CPU: 244.982, 0.00314793/step Wall: 244.982, 0.00314793/step, 0.368972 hours remaining, 234.585938 MB of memory in use. ENERGY: 78040 4020.4928 20649.7594 14974.0092 240.4977 -203213.5411 3126.1599 110.1331 0.0000 52110.5867 -107981.9024 299.4803 -160092.4891 -107629.4249 299.3993 15.7069 44.4137 766304.7007 1.4220 0.8900 PRESSURE: 78080 -81.9514 156.219 -110.964 89.6452 180.775 -101.283 -61.8023 -64.7596 24.7405 GPRESSURE: 78080 5.30574 107.557 -49.0885 -29.2334 113.97 -133.095 25.7701 -124.509 71.1897 PRESSAVG: 78080 38.6537 69.7753 56.2304 18.0281 -24.7911 -144.157 73.021 -71.1277 -66.5651 GPRESSAVG: 78080 45.6374 60.4545 67.6099 19.1942 -29.5994 -141.061 67.4754 -59.6741 -67.7227 TIMING: 78080 CPU: 245.105, 0.00307588/step Wall: 245.105, 0.00307589/step, 0.360494 hours remaining, 234.585938 MB of memory in use. ENERGY: 78080 3986.3012 20621.8057 14895.6610 251.7333 -203257.2990 3120.4382 119.2182 0.0000 52252.0734 -108010.0679 300.2934 -160262.1414 -107647.3198 299.5177 41.1879 63.4883 766480.8590 -17.5675 -17.2282 PRESSURE: 78120 49.497 159.245 106.6 86.6437 43.8692 -21.0596 235.822 -21.9568 162.262 GPRESSURE: 78120 77.3727 110.647 142.755 112.525 24.9408 58.1098 292.228 -108.798 231.697 PRESSAVG: 78120 18.5358 151.963 -12.2347 75.2822 62.251 -86.4248 95.8302 -78.5903 45.0409 GPRESSAVG: 78120 7.30651 157.263 -17.5935 78.2274 66.9752 -97.7604 96.0815 -82.4226 49.8734 TIMING: 78120 CPU: 245.228, 0.00306275/step Wall: 245.228, 0.00306275/step, 0.358921 hours remaining, 234.585938 MB of memory in use. ENERGY: 78120 3924.2462 20523.0148 14902.5655 249.0047 -202955.7757 3139.2432 109.2801 0.0000 52156.4412 -107951.9799 299.7438 -160108.4211 -107582.9887 299.4838 85.2094 111.3368 766929.1351 41.9426 41.3850 PRESSURE: 78160 -63.3315 186.138 -166.288 136.682 -227.616 106.519 -37.4749 96.1073 219.171 GPRESSURE: 78160 -85.7007 73.2701 -69.5631 136.778 -126.638 152.071 -115.642 44.2442 233.804 PRESSAVG: 78160 -4.24312 -3.823 -108.53 -65.1646 -9.5135 -16.6885 14.3988 -19.9255 27.3611 GPRESSAVG: 78160 -2.90258 -14.5919 -102.746 -59.6072 -11.891 -12.1116 16.1343 -19.734 29.4464 TIMING: 78160 CPU: 245.351, 0.00307646/step Wall: 245.351, 0.00307646/step, 0.360493 hours remaining, 234.585938 MB of memory in use. ENERGY: 78160 3876.5375 20620.5134 14907.0748 233.6919 -202756.3678 2868.2222 109.2995 0.0000 52315.1884 -107825.8401 300.6561 -160141.0285 -107454.4994 300.2788 -23.9257 7.1551 767994.6983 4.5348 4.8843 PRESSURE: 78200 335.313 -74.8983 -92.8746 -55.9577 -103.143 -83.7383 -43.7764 -117.322 207.52 GPRESSURE: 78200 305.586 71.9995 12.5338 -33.9158 -55.5137 -49.082 -39.7665 -44.0586 255.731 PRESSAVG: 78200 -11.5537 -3.1365 0.360349 -20.2915 7.23187 47.5978 92.4513 26.4803 14.0482 GPRESSAVG: 78200 -14.1352 15.0177 -12.1935 -26.3015 6.76236 45.4904 89.5107 22.6685 14.1543 TIMING: 78200 CPU: 245.475, 0.00310685/step Wall: 245.475, 0.00310685/step, 0.364019 hours remaining, 234.585938 MB of memory in use. ENERGY: 78200 3986.7317 20641.8104 14960.1475 238.0944 -202904.1197 3100.6677 114.2965 0.0000 52049.6458 -107812.7257 299.1300 -159862.3714 -107460.6469 299.9275 146.5631 168.6012 766786.7547 3.2421 2.2605 PRESSURE: 78240 -86.3583 164.306 205.81 205.926 -42.8547 -133.78 154.011 -100.363 -238.809 GPRESSURE: 78240 -46.7921 218.187 225.05 157.448 7.8727 -144.739 195.591 -68.0842 -250.651 PRESSAVG: 78240 -23.9367 -45.8079 87.7692 -12.4652 -8.21425 -45.8247 83.172 -35.737 36.4129 GPRESSAVG: 78240 -16.3184 -52.5463 98.6314 -17.9076 -7.70656 -49.6608 78.9107 -22.6959 29.1123 TIMING: 78240 CPU: 245.599, 0.0030997/step Wall: 245.599, 0.0030997/step, 0.363147 hours remaining, 234.585938 MB of memory in use. ENERGY: 78240 3985.3569 20526.9989 14972.5071 228.7069 -203036.4230 3066.1494 117.7806 0.0000 52323.6205 -107815.3027 300.7046 -160138.9232 -107462.0809 300.0458 -122.6741 -96.5234 766988.9900 1.4206 1.6958 PRESSURE: 78280 -419.267 142.823 13.7002 173.678 -15.1499 -74.6744 -46.6997 -32.2672 96.8178 GPRESSURE: 78280 -311.233 115.883 76.8013 165.13 -25.5651 -66.9497 -33.6885 94.4475 70.0074 PRESSAVG: 78280 43.6349 9.71344 124.266 50.3973 -49.1972 61.912 59.2262 99.2525 -3.05474 GPRESSAVG: 78280 42.4429 21.4427 122.114 54.1865 -50.1384 64.3948 67.7793 92.6115 -2.28312 TIMING: 78280 CPU: 245.724, 0.00311254/step Wall: 245.724, 0.00311255/step, 0.364617 hours remaining, 234.585938 MB of memory in use. ENERGY: 78280 4045.5402 20633.2189 14875.7759 247.5638 -202718.0921 2790.4984 122.5759 0.0000 52216.9127 -107786.0063 300.0913 -160002.9189 -107426.3787 300.6149 -112.5330 -88.9304 767176.1728 -2.8723 -3.3262 PRESSURE: 78320 77.8374 142.24 78.2132 112.565 -47.3011 288.457 37.0594 244.969 -12.4675 GPRESSURE: 78320 178.447 265.407 30.1694 74.4995 -74.5714 254.479 64.0754 194.008 3.60323 PRESSAVG: 78320 -94.5409 47.2298 90.5321 50.8059 79.67 130.919 43.7228 137.391 33.9018 GPRESSAVG: 78320 -96.0708 31.8498 90.3648 55.0996 79.623 127.141 51.3153 138.354 35.4088 TIMING: 78320 CPU: 245.847, 0.00307706/step Wall: 245.847, 0.00307706/step, 0.360427 hours remaining, 234.585938 MB of memory in use. ENERGY: 78320 3955.0963 20691.4201 14932.6322 247.1899 -203151.4709 3339.5496 115.8643 0.0000 52068.8413 -107800.8773 299.2403 -159869.7186 -107434.9882 300.4362 6.0229 35.8264 766117.8867 6.3437 6.3203 PRESSURE: 78360 -142.575 -33.9161 175.654 -120.119 91.5836 289.74 161.139 204.697 76.7444 GPRESSURE: 78360 -160.396 45.1014 125.851 -143.968 246.022 317.067 114.133 78.1773 -6.89988 PRESSAVG: 78360 9.9151 89.0874 93.4427 25.1589 64.5599 215.201 67.7983 140.695 45.1534 GPRESSAVG: 78360 7.92759 92.2657 88.3509 26.979 68.1239 222.346 51.3035 141.52 43.7325 TIMING: 78360 CPU: 245.971, 0.00310216/step Wall: 245.971, 0.00310215/step, 0.36333 hours remaining, 234.585938 MB of memory in use. ENERGY: 78360 4066.8990 20347.9397 14935.2302 262.9548 -202611.9156 3112.7416 114.8432 0.0000 52002.9877 -107768.3194 298.8619 -159771.3070 -107398.2121 299.3075 8.5845 26.2418 767531.7926 39.8761 39.9280 PRESSURE: 78400 137.625 -135.048 49.892 -220.593 -85.752 -98.2246 22.8631 -154.425 -49.2943 GPRESSURE: 78400 165.25 -57.5806 -9.54964 -244.176 -67.0454 -117.246 44.5971 -10.205 -7.23506 PRESSAVG: 78400 -118.844 63.7161 9.04613 -23.627 83.0058 47.9998 -4.49377 -23.7477 -26.0885 GPRESSAVG: 78400 -116.543 76.7261 14.0567 -28.3385 78.5694 48.0876 6.16097 -28.5316 -22.7648 TIMING: 78400 CPU: 246.095, 0.00309371/step Wall: 246.095, 0.00309372/step, 0.362309 hours remaining, 234.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78400 3965.8682 20439.7834 14917.6960 248.3457 -202897.5218 3162.4927 107.5536 0.0000 52357.2210 -107698.5610 300.8977 -160055.7821 -107338.1201 299.8753 0.8596 30.3232 767195.6046 -20.6421 -20.2462 PRESSURE: 78440 154.079 43.995 -250.025 -2.29279 16.9906 275.171 -284.932 249.471 223.635 GPRESSURE: 78440 102.369 42.5588 -147.691 -205.389 66.5188 253.381 -72.5501 166.327 274.88 PRESSAVG: 78440 -22.0912 33.3266 -18.7579 -23.6212 -79.9538 35.2314 -50.5024 -8.81584 13.2455 GPRESSAVG: 78440 -26.2496 22.1329 -20.6527 -22.766 -75.576 28.8377 -54.8126 -10.6249 14.1215 TIMING: 78440 CPU: 246.219, 0.00312042/step Wall: 246.219, 0.00312042/step, 0.365401 hours remaining, 234.585938 MB of memory in use. ENERGY: 78440 3907.0050 20599.6673 14923.8191 250.4256 -202669.6837 2884.1454 109.2076 0.0000 52303.0191 -107692.3945 300.5862 -159995.4136 -107313.6977 300.2782 131.5681 147.9225 766901.9117 -29.5998 -29.2347 PRESSURE: 78480 92.849 52.9833 234.835 35.4579 261.303 -82.4598 151.663 -63.1692 -105.874 GPRESSURE: 78480 177.309 151.687 179.029 50.0749 246.576 -130.366 117.985 -63.1095 -86.1487 PRESSAVG: 78480 19.9172 32.1468 113.91 -8.84014 78.4357 -17.5138 58.0236 -30.0279 3.51613 GPRESSAVG: 78480 20.8954 28.095 111.739 -17.3581 75.4066 -12.6217 50.8271 -29.5995 5.10173 TIMING: 78480 CPU: 246.344, 0.00311665/step Wall: 246.344, 0.00311665/step, 0.364925 hours remaining, 234.585938 MB of memory in use. ENERGY: 78480 4059.5054 20415.0193 14912.5691 252.6292 -202661.3951 2930.3196 111.6735 0.0000 52236.3622 -107743.3169 300.2031 -159979.6791 -107375.2991 299.5904 82.7594 112.5790 766198.4534 33.9563 33.8012 PRESSURE: 78520 -257.143 107.323 224.293 84.5113 -163.833 138.936 167.062 181.469 122.523 GPRESSURE: 78520 -179.991 92.4045 314.654 155.907 -154.399 132.394 43.6529 257.147 108.348 PRESSAVG: 78520 55.7616 -26.3951 88.5192 -45.2929 19.3518 -24.0919 0.977664 -2.61239 26.2831 GPRESSAVG: 78520 61.2228 -28.5844 86.724 -27.8451 23.2916 -22.5466 16.6616 8.61886 19.1668 TIMING: 78520 CPU: 246.468, 0.00308518/step Wall: 246.468, 0.00308518/step, 0.361206 hours remaining, 234.585938 MB of memory in use. ENERGY: 78520 4036.5813 20651.6172 14943.5073 239.5090 -202741.4226 2847.4473 105.5818 0.0000 52185.3224 -107731.8563 299.9098 -159917.1787 -107379.1114 299.6723 -99.4844 -75.3473 767617.8458 33.7988 34.5604 PRESSURE: 78560 -472.671 -152.706 74.6459 -184.689 -241.674 -290.704 35.0128 -259.921 -559.925 GPRESSURE: 78560 -459.455 -115.794 66.2226 -127.013 -219.856 -349.228 55.7837 -286.308 -528.535 PRESSAVG: 78560 -18.1366 57.1701 110.87 31.6894 104.097 -13.8238 67.5439 31.9378 71.0549 GPRESSAVG: 78560 -25.9026 60.4103 104.279 22.3001 105.431 -20.5802 69.6336 20.518 75.2068 TIMING: 78560 CPU: 246.591, 0.00307789/step Wall: 246.591, 0.00307789/step, 0.360318 hours remaining, 234.585938 MB of memory in use. ENERGY: 78560 3990.8697 20727.4469 14964.7145 264.7041 -202715.8343 2800.9418 111.6780 0.0000 52135.7133 -107719.7659 299.6247 -159855.4792 -107368.1688 299.9357 -424.7566 -402.6152 767798.0332 52.3383 51.5783 PRESSURE: 78600 -179.769 -194.676 -127.949 -211.198 -163.44 30.8164 -67.7602 61.8013 -363.879 GPRESSURE: 78600 -177.239 -225.595 -101.013 -229.79 -170.201 -72.4802 9.27184 105.349 -269.847 PRESSAVG: 78600 -63.4204 -101.803 23.5574 -131.925 32.4167 -74.8616 23.6378 -47.5068 -23.5364 GPRESSAVG: 78600 -57.7923 -105.207 35.249 -124.302 28.3875 -68.4093 15.0415 -34.8323 -23.3094 TIMING: 78600 CPU: 246.714, 0.00309299/step Wall: 246.714, 0.00309299/step, 0.362051 hours remaining, 234.585938 MB of memory in use. ENERGY: 78600 4063.5911 20770.6411 14892.6672 262.3690 -202594.7250 2756.3615 118.9956 0.0000 52057.6168 -107672.4828 299.1758 -159730.0995 -107321.8734 299.8181 -235.6961 -205.7620 768670.2154 -18.1800 -17.5714 PRESSURE: 78640 -38.7347 112.376 -163.932 104.491 -315.71 19.1322 -19.7995 -32.2615 35.7058 GPRESSURE: 78640 -40.6413 44.1512 -195.699 94.5719 -290.767 86.3176 4.18122 -16.454 58.3119 PRESSAVG: 78640 -53.1284 13.8401 -60.2219 6.34271 -45.3492 35.0945 49.36 31.3277 -19.5675 GPRESSAVG: 78640 -57.8092 4.55572 -61.9125 2.03938 -42.09 35.3245 46.7913 19.8518 -19.5312 TIMING: 78640 CPU: 246.838, 0.00307849/step Wall: 246.838, 0.00307849/step, 0.36032 hours remaining, 234.585938 MB of memory in use. ENERGY: 78640 3997.2863 20697.3876 14933.9290 253.8816 -202598.1281 2679.4610 110.9276 0.0000 52188.8614 -107736.3933 299.9301 -159925.2548 -107379.9642 299.9917 -106.2463 -91.0321 767597.1664 -39.3484 -39.8101 PRESSURE: 78680 -485.495 108.178 -270.489 95.3701 -366.435 149.794 -110.758 10.4764 150.688 GPRESSURE: 78680 -452.417 139.78 -146.786 100.51 -272.206 183.648 -88.6716 13.9358 124.999 PRESSAVG: 78680 -91.6314 29.7024 -146.657 23.5903 -55.9402 3.50738 9.80374 -100.226 4.77633 GPRESSAVG: 78680 -87.4646 47.1036 -136.291 20.1285 -57.6474 0.978764 9.99701 -92.1572 3.72555 TIMING: 78680 CPU: 246.961, 0.00307537/step Wall: 246.961, 0.00307537/step, 0.359921 hours remaining, 234.585938 MB of memory in use. ENERGY: 78680 3954.8306 20548.1082 14945.3339 248.9515 -202974.2817 3078.2166 114.6843 0.0000 52323.3139 -107760.8427 300.7028 -160084.1566 -107406.3295 299.9486 -233.7475 -199.8742 768190.7575 -47.5984 -47.1288 PRESSURE: 78720 -133.952 259.105 224.977 223.161 1.43 75.4599 284.189 -17.3755 188.942 GPRESSURE: 78720 -147.561 206.937 170.529 217.066 60.5821 22.1717 225.956 -18.6465 213.5 PRESSAVG: 78720 -41.5643 15.2567 -53.8125 -17.1055 15.8212 97.1516 65.1397 -28.0499 21.2229 GPRESSAVG: 78720 -46.8336 10.7312 -66.3856 -21.6836 13.5527 94.7316 68.9506 -26.121 28.1709 TIMING: 78720 CPU: 247.083, 0.00307167/step Wall: 247.083, 0.00307167/step, 0.359454 hours remaining, 234.585938 MB of memory in use. ENERGY: 78720 3903.9558 20543.8657 15012.4810 261.0407 -202398.1224 2901.3349 112.5117 0.0000 51939.1654 -107723.7673 298.4951 -159662.9327 -107350.6115 299.5896 18.8065 42.1739 768265.3961 -1.5068 -1.7033 PRESSURE: 78760 121.425 -328.111 265.421 -344.484 -37.3356 -304.531 239.004 -281.335 181.972 GPRESSURE: 78760 235.798 -351.727 210.906 -194.578 44.3428 -316.911 271.607 -299.082 88.0828 PRESSAVG: 78760 -123.851 -4.25296 141.459 -30.2547 94.6611 -101.133 163.863 -125.523 -96.1706 GPRESSAVG: 78760 -112.14 -8.3235 145.27 -19.9327 93.186 -99.3481 166.141 -141.002 -106.723 TIMING: 78760 CPU: 247.207, 0.00307789/step Wall: 247.207, 0.00307789/step, 0.360148 hours remaining, 234.585938 MB of memory in use. ENERGY: 78760 3949.9983 20627.5202 15054.1725 239.7158 -202839.9179 2975.9808 107.5855 0.0000 52100.5486 -107784.3963 299.4226 -159884.9449 -107432.6716 299.7733 88.6872 122.7412 766808.4271 -41.7867 -41.8924 PRESSURE: 78800 142.801 80.481 3.44899 76.4521 -225.367 -168.305 -63.414 -68.5232 79.0975 GPRESSURE: 78800 154.496 75.6383 -36.4053 120.205 -171.361 -139.429 78.1701 -38.1895 71.4 PRESSAVG: 78800 -6.85415 66.0284 77.0028 64.2864 -15.7272 -145.523 20.7502 -73.8316 -22.9721 GPRESSAVG: 78800 -14.6335 65.9737 72.0185 62.6492 -5.85587 -144.037 22.449 -67.3392 -23.7476 TIMING: 78800 CPU: 247.329, 0.00306881/step Wall: 247.329, 0.00306881/step, 0.359051 hours remaining, 234.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78800 3972.4395 20653.6060 14945.2624 238.8987 -202734.9924 2868.9037 113.2703 0.0000 52145.7383 -107796.8735 299.6823 -159942.6118 -107433.0475 299.6439 -1.1564 18.1783 766023.9297 -15.1845 -14.7456 PRESSURE: 78840 -72.0458 72.5519 77.0315 37.717 -20.3318 -182.172 65.2643 -82.6123 21.7432 GPRESSURE: 78840 -41.4806 74.6179 82.3634 74.6627 -29.1065 -198.811 69.5382 -96.7344 70.7452 PRESSAVG: 78840 111.456 81.0428 -14.0592 57.3855 -2.59846 -33.2057 -53.218 65.2994 20.4221 GPRESSAVG: 78840 109.127 89.9246 -17.8724 56.3719 -10.1903 -35.1326 -65.4411 69.5911 29.1152 TIMING: 78840 CPU: 247.453, 0.00308388/step Wall: 247.453, 0.00308387/step, 0.360779 hours remaining, 234.585938 MB of memory in use. ENERGY: 78840 3946.5423 20505.6790 14949.3466 247.1972 -202919.5738 3049.8178 112.9134 0.0000 52310.0179 -107798.0597 300.6264 -160108.0776 -107426.3878 299.9049 -23.5448 0.0527 764945.5568 43.0931 42.6840 PRESSURE: 78880 -183.474 121.372 112.366 60.5912 -202.632 302.708 130.691 335.599 256.982 GPRESSURE: 78880 -151.172 79.0521 155.932 88.0694 -136.012 198.084 15.3655 302.149 241.47 PRESSAVG: 78880 -25.3622 44.4303 24.8372 -2.00451 -139.583 27.0994 26.507 92.4651 35.0474 GPRESSAVG: 78880 -21.1139 37.3719 27.2912 -9.27976 -142.887 25.4964 34.9053 96.3593 34.3829 TIMING: 78880 CPU: 247.575, 0.00306845/step Wall: 247.575, 0.00306844/step, 0.35894 hours remaining, 234.585938 MB of memory in use. ENERGY: 78880 3968.1081 20667.5710 14949.6404 233.3097 -202533.8083 2749.5432 110.0246 0.0000 52049.5327 -107806.0785 299.1294 -159855.6113 -107446.9784 299.3005 -43.0414 -15.2381 766371.3190 -43.2994 -43.2061 PRESSURE: 78920 -623.495 25.3014 -168.867 -56.2126 -133.395 88.5062 -65.5067 123.349 95.8433 GPRESSURE: 78920 -516.369 19.3298 -130.418 -132.082 -146.416 97.1186 58.5623 104.867 58.7327 PRESSAVG: 78920 -113.413 118.284 13.1537 39.4231 59.8405 -19.5308 79.8547 12.8118 -46.8126 GPRESSAVG: 78920 -108.926 129.59 14.5597 44.0804 58.6447 -15.8416 79.0683 10.0475 -50.9238 TIMING: 78920 CPU: 247.699, 0.00309217/step Wall: 247.699, 0.00309217/step, 0.361681 hours remaining, 234.585938 MB of memory in use. ENERGY: 78920 4019.6393 20563.8257 14898.4360 254.2787 -202446.9348 2688.2024 104.8816 0.0000 52124.4265 -107793.2445 299.5598 -159917.6711 -107429.9256 299.5698 -220.3487 -201.3510 766563.9964 -33.4617 -33.7350 PRESSURE: 78960 -158.684 -117.534 54.2005 -181.481 -114.649 157.64 114.732 256.054 -34.5865 GPRESSURE: 78960 -186.854 -95.1315 66.4857 -57.5169 9.99516 148.524 83.9617 268.925 -35.259 PRESSAVG: 78960 7.72237 32.5875 -65.8642 -33.8506 69.8478 67.9385 23.247 134.023 15.5191 GPRESSAVG: 78960 1.5216 24.0246 -66.1045 -34.421 73.3198 67.5148 25.8671 130.407 17.8264 TIMING: 78960 CPU: 247.822, 0.00307514/step Wall: 247.822, 0.00307514/step, 0.359654 hours remaining, 234.585938 MB of memory in use. ENERGY: 78960 3977.1103 20801.0450 15006.8182 234.7106 -202990.4808 2970.0903 112.9913 0.0000 52026.5902 -107861.1249 298.9975 -159887.7151 -107504.0181 299.5226 -102.6400 -70.7058 765259.2099 31.0298 30.8893 WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES PRESSURE: 79000 -143.738 -121.268 -12.7347 -147.194 -253.572 -97.1635 -0.251013 -1.23684 -321.999 GPRESSURE: 79000 -49.6624 -4.63637 -52.2219 -115.921 -315.186 -90.5812 94.7398 -47.1005 -285.618 PRESSAVG: 79000 0.259168 -33.7014 29.3867 -86.6118 43.3237 -112.779 56.1305 -5.55804 -18.7679 GPRESSAVG: 79000 -1.71239 -31.5256 35.2572 -82.1451 43.0267 -112.333 54.934 -2.02252 -16.912 TIMING: 79000 CPU: 247.968, 0.0036577/step Wall: 247.968, 0.0036577/step, 0.427748 hours remaining, 234.585938 MB of memory in use. ENERGY: 79000 3991.5093 20654.5782 14944.0926 240.7911 -202328.9582 2638.7308 106.3710 0.0000 51901.9915 -107850.8937 298.2815 -159752.8852 -107489.2263 299.4921 -239.7699 -216.8222 767158.7938 8.2717 8.1341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 PRESSURE: 79040 8.40785 340.163 -133.111 376.827 -25.7086 -290.043 -118.279 -264.853 -369.125 GPRESSURE: 79040 -11.0209 291.72 -185.233 256.485 69.1681 -271.757 117.547 -112.34 -368.289 PRESSAVG: 79040 -44.4431 16.4534 -21.0286 30.5443 24.6729 -175.511 -4.89585 -112.544 73.8976 GPRESSAVG: 79040 -40.1449 -7.35523 -26.6777 39.167 23.514 -169.482 0.518115 -116.303 70.8091 TIMING: 79040 CPU: 248.095, 0.00316346/step Wall: 248.095, 0.00316347/step, 0.369915 hours remaining, 234.585938 MB of memory in use. ENERGY: 79040 4001.5937 20494.1274 14984.5441 236.9503 -203014.6433 3122.8364 106.3426 0.0000 52173.3532 -107894.8956 299.8410 -160068.2488 -107543.5748 298.7976 -128.8085 -103.3806 766481.0050 18.0425 18.0594 PRESSURE: 79080 -27.481 30.5397 93.0165 100.581 -90.8857 -10.2575 161.779 -78.1862 -21.6805 GPRESSURE: 79080 14.9217 152.054 145.448 132.549 20.2065 -7.25653 208.514 -195.836 -100.203 PRESSAVG: 79080 -69.5136 84.1538 39.5506 129.387 -26.3391 -35.1533 86.4346 -49.0381 -0.75734 GPRESSAVG: 79080 -69.4512 101.977 38.1412 111.012 -25.5036 -38.4249 78.0935 -49.1789 -1.64608 TIMING: 79080 CPU: 248.218, 0.00306993/step Wall: 248.218, 0.00306993/step, 0.358943 hours remaining, 234.585938 MB of memory in use. ENERGY: 79080 4032.1258 20412.2035 14928.5492 261.1582 -202925.1178 3051.5886 101.7791 0.0000 52289.5136 -107848.1997 300.5086 -160137.7134 -107479.3065 299.7317 -46.6824 -21.6916 767002.9832 -32.2034 -32.2003 PRESSURE: 79120 181.537 -173.391 43.0121 -102.494 -1.99959 -23.3316 84.8991 -215.849 430.633 GPRESSURE: 79120 132.619 -194.12 57.7283 -121.171 24.5923 35.039 32.2537 -196.402 512.419 PRESSAVG: 79120 -23.5678 -122.186 -30.4322 -45.3446 14.795 -4.56905 16.6106 -137.533 8.77994 GPRESSAVG: 79120 -29.7704 -109.478 -29.4644 -46.7083 19.3847 -7.63624 22.2195 -137.605 9.35929 TIMING: 79120 CPU: 248.341, 0.00308517/step Wall: 248.341, 0.00308517/step, 0.36069 hours remaining, 234.585938 MB of memory in use. ENERGY: 79120 3847.1466 20703.3922 14892.5574 260.0982 -202960.2468 3225.4903 114.5141 0.0000 52066.4039 -107850.6441 299.2263 -159917.0481 -107485.5989 299.9064 203.3901 223.2101 766621.3909 0.0024 -0.3421 PRESSURE: 79160 -365.818 1.84177 36.0497 41.1418 -5.63013 109.225 40.9591 -53.4651 13.244 GPRESSURE: 79160 -217.463 12.7926 15.5276 180.485 -92.8402 86.7015 62.5118 -138.407 36.2442 PRESSAVG: 79160 46.673 -26.3538 56.1927 31.7583 3.52436 156.421 91.661 -30.9884 27.7014 GPRESSAVG: 79160 49.3782 -27.746 54.8782 32.7977 3.16375 155.573 86.782 -34.3327 26.7516 TIMING: 79160 CPU: 248.465, 0.00310423/step Wall: 248.465, 0.00310423/step, 0.362885 hours remaining, 234.585938 MB of memory in use. ENERGY: 79160 4007.5151 20583.7834 14873.1161 237.7222 -202419.6731 2802.5101 123.9433 0.0000 51998.6273 -107792.4555 298.8368 -159791.0828 -107438.0311 299.5910 -119.4012 -91.3530 766962.0906 25.9663 26.4312 PRESSURE: 79200 211.501 -151.4 104.771 -155.638 200.94 33.9025 17.6964 -6.90216 -90.8853 GPRESSURE: 79200 172.765 -110.371 83.264 -240.482 212.693 -2.78794 13.833 30.5946 -0.764626 PRESSAVG: 79200 -79.0188 -84.6343 93.009 -69.4753 35.6511 67.3496 59.9327 -36.0304 -103.279 GPRESSAVG: 79200 -76.0801 -93.6785 91.8791 -60.4678 27.5467 71.741 43.0037 -33.3759 -98.6011 TIMING: 79200 CPU: 248.589, 0.00308848/step Wall: 248.589, 0.00308848/step, 0.361009 hours remaining, 234.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79200 4009.6971 20562.6252 14893.4233 261.3672 -203042.5994 3126.6283 109.1590 0.0000 52175.8172 -107903.8820 299.8551 -160079.6992 -107537.0959 300.0286 107.1854 128.2310 765972.9635 -48.8823 -49.0448 PRESSURE: 79240 -259.839 118.932 246.416 102.236 -299.275 133.41 87.3526 247.085 -173.423 GPRESSURE: 79240 -181.037 207.833 291.882 135.052 -254.234 138.704 26.6002 199.311 -229.457 PRESSAVG: 79240 -156.443 37.9047 112.056 26.883 80.5636 -25.1219 -14.9242 11.8786 -28.5967 GPRESSAVG: 79240 -158.193 40.6487 112.063 26.7149 87.8122 -23.8366 2.0575 14.3634 -36.0043 TIMING: 79240 CPU: 248.713, 0.00309511/step Wall: 248.713, 0.00309512/step, 0.36175 hours remaining, 234.585938 MB of memory in use. ENERGY: 79240 3994.4629 20516.9417 14946.4372 231.4792 -202842.8506 3175.9624 117.5215 0.0000 52006.3476 -107853.6983 298.8812 -159860.0459 -107498.7043 299.3179 -244.1793 -221.5761 766633.9479 -34.8255 -35.4617 PRESSURE: 79280 -482.24 -90.2645 -173.095 -104.366 -276.724 -140.449 -286.703 18.1217 -254.996 GPRESSURE: 79280 -525.724 -115.162 -277.595 -72.2138 -215.773 -70.436 -210.739 140.863 -196.283 PRESSAVG: 79280 -97.1245 -44.7816 58.3994 -61.5519 40.7053 -72.1584 -93.5303 69.4843 0.526205 GPRESSAVG: 79280 -99.7895 -41.9175 61.9814 -59.9849 37.1004 -75.4342 -92.1998 70.708 7.81128 TIMING: 79280 CPU: 248.836, 0.0030823/step Wall: 248.836, 0.0030823/step, 0.360218 hours remaining, 234.585938 MB of memory in use. ENERGY: 79280 4022.6442 20443.6900 14917.5311 255.8505 -202242.9586 2628.8326 109.7219 0.0000 51942.2408 -107922.4474 298.5128 -159864.6883 -107554.7266 298.7857 -337.9866 -312.5931 767170.3283 -18.6310 -18.2926 PRESSURE: 79320 -68.3349 28.6402 162.48 -7.39962 17.6703 175.506 177.314 329.065 -224.357 GPRESSURE: 79320 -13.7066 46.0309 151.327 -19.4378 49.9473 111.401 168.87 286.132 -245.896 PRESSAVG: 79320 -17.9531 -44.9136 28.2391 -68.0998 -21.7785 -75.4757 -33.3689 92.5813 49.8585 GPRESSAVG: 79320 -16.472 -56.1121 25.7056 -75.4926 -19.0601 -71.9426 -35.8163 98.938 45.2186 TIMING: 79320 CPU: 248.959, 0.00308036/step Wall: 248.959, 0.00308036/step, 0.359957 hours remaining, 234.585938 MB of memory in use. ENERGY: 79320 4133.2129 20614.7083 14924.5947 256.5627 -203104.7535 2872.4463 109.5518 0.0000 52292.9006 -107900.7762 300.5280 -160193.6768 -107536.4716 299.5715 -91.6739 -69.8851 765266.6016 3.3756 3.2288 PRESSURE: 79360 104.069 -16.8971 -401.271 -66.8023 -247.753 -179.642 -225.913 -89.9632 -51.0233 GPRESSURE: 79360 137.914 112.576 -415.373 -10.0646 -206.802 -214.654 -224.544 -5.89403 -35.1284 PRESSAVG: 79360 113.497 19.7118 -119.576 -36.9662 -40.2932 4.98553 -14.5892 147.005 27.9822 GPRESSAVG: 79360 110.682 25.2444 -113.914 -28.8032 -37.2191 11.6689 -17.5305 134.513 29.2023 TIMING: 79360 CPU: 249.082, 0.00308097/step Wall: 249.082, 0.00308097/step, 0.359994 hours remaining, 234.585938 MB of memory in use. ENERGY: 79360 3995.9533 20528.0772 14987.2371 259.3258 -202294.6483 2696.4255 112.4477 0.0000 51876.1992 -107838.9824 298.1332 -159715.1815 -107477.7836 299.9462 -64.9027 -34.6720 766437.6954 33.7287 34.2219 PRESSURE: 79400 -337.752 111.445 -225.878 84.6034 -88.6416 165.475 -1.23262 78.7081 -43.1438 GPRESSURE: 79400 -295.985 120.04 -169.381 99.0488 -28.7734 91.881 -46.9472 18.8719 -60.8872 PRESSAVG: 79400 -0.0899084 114.554 -213.344 72.8726 -109.053 50.3283 -11.3786 47.979 -10.8039 GPRESSAVG: 79400 2.24506 117.373 -220.329 61.7748 -105.723 45.9368 -1.5515 49.5466 -16.9769 TIMING: 79400 CPU: 249.206, 0.00308207/step Wall: 249.206, 0.00308207/step, 0.360089 hours remaining, 234.585938 MB of memory in use. ENERGY: 79400 4002.7444 20583.7746 14851.6102 254.7440 -202506.0298 2805.9739 120.6053 0.0000 52026.6489 -107859.9284 298.9979 -159886.5773 -107487.2726 298.8681 -156.5124 -128.5487 765763.0232 -39.9822 -40.1516 PRESSURE: 79440 107.021 134.535 -240.765 139.27 -418.037 -5.6381 -58.8654 -186.753 -299.408 GPRESSURE: 79440 72.7919 28.9671 -268.543 186.768 -387.367 46.1419 -29.3983 -156.542 -214.746 PRESSAVG: 79440 67.445 26.8297 -153.95 27.1117 -52.8271 53.9291 56.9505 -93.092 58.08 GPRESSAVG: 79440 70.2489 23.7836 -147.638 26.0125 -57.4978 51.9266 50.9932 -97.349 59.8418 TIMING: 79440 CPU: 249.329, 0.00307981/step Wall: 249.329, 0.00307981/step, 0.35979 hours remaining, 234.585938 MB of memory in use. ENERGY: 79440 4048.3861 20768.0628 14895.5414 227.5903 -202632.0945 2886.2954 124.5681 0.0000 51861.4694 -107820.1809 298.0486 -159681.6503 -107466.1136 299.4296 -203.4745 -176.4405 765632.8426 24.2327 24.1976 PRESSURE: 79480 11.993 250.331 -170.177 294.528 196.896 128.876 -53.9655 -94.3669 95.2177 GPRESSURE: 79480 89.4302 235.147 -156.909 142.486 212.814 123.061 83.1194 -76.7302 81.0592 PRESSAVG: 79480 124.45 25.5038 -153.486 47.3895 -83.3324 178.082 -4.33241 -28.9445 23.7221 GPRESSAVG: 79480 125.599 27.4192 -148.467 43.3517 -84.6049 176.76 -6.19484 -22.8761 22.9145 TIMING: 79480 CPU: 249.453, 0.00309436/step Wall: 249.453, 0.00309436/step, 0.361456 hours remaining, 234.585938 MB of memory in use. ENERGY: 79480 4010.4684 20514.8678 14930.7658 266.6623 -202943.2980 3045.1479 115.7618 0.0000 52274.2115 -107785.4124 300.4206 -160059.6240 -107427.4483 299.5832 101.3688 127.7678 764888.1316 21.6132 21.3029 PRESSURE: 79520 38.8547 95.4772 72.508 160.896 -141.336 235.215 55.4024 52.0983 169.246 GPRESSURE: 79520 2.03891 179.774 106.301 128.124 -84.259 234.818 2.50123 -11.5816 231.149 PRESSAVG: 79520 38.3002 9.71799 -102.188 62.1596 -1.78511 203.219 -49.7705 -6.45632 -8.14852 GPRESSAVG: 79520 33.5263 18.4763 -107.51 74.2509 1.68274 204.156 -55.2858 -5.1587 -6.589 TIMING: 79520 CPU: 249.575, 0.00305484/step Wall: 249.575, 0.00305484/step, 0.356806 hours remaining, 234.585938 MB of memory in use. ENERGY: 79520 4014.0257 20396.8063 14884.3015 222.3385 -202738.8798 2993.9381 116.9857 0.0000 52295.6596 -107814.8245 300.5439 -160110.4840 -107443.3053 299.4558 22.2548 49.6431 764652.4959 9.4555 9.5400 PRESSURE: 79560 83.8677 10.0928 -114.599 60.2908 -426.297 105.736 -168.888 26.8846 365.039 GPRESSURE: 79560 164.294 -50.2443 -70.3452 193.598 -429.6 28.5172 -195.173 74.3467 376.632 PRESSAVG: 79560 2.71036 8.36753 74.1121 67.0534 -44.6019 190.286 37.9035 64.4608 -49.2113 GPRESSAVG: 79560 1.26965 -1.38864 67.1042 67.4089 -46.0489 185.632 50.7442 54.3255 -46.8761 TIMING: 79560 CPU: 249.698, 0.00307577/step Wall: 249.698, 0.00307577/step, 0.359216 hours remaining, 234.585938 MB of memory in use. ENERGY: 79560 3966.3315 20506.3125 14936.0356 248.3120 -202528.3119 2641.4776 111.7205 0.0000 52269.7294 -107848.3928 300.3949 -160118.1222 -107489.9456 300.1436 7.5364 37.1087 764580.7397 -30.3676 -30.5518 PRESSURE: 79600 -207.353 86.9025 248.202 107.104 -178.041 277.935 163.372 258.118 -457.217 GPRESSURE: 79600 -219.665 63.7345 244.777 222.075 -143.24 317.85 169.349 179.892 -397.666 PRESSAVG: 79600 9.56937 52.3716 156.953 89.6508 -22.151 55.9299 85.9774 2.99995 37.2694 GPRESSAVG: 79600 11.2544 48.6174 158.445 93.5794 -24.4492 54.7627 83.8316 17.2292 35.2635 TIMING: 79600 CPU: 249.82, 0.00306113/step Wall: 249.82, 0.00306113/step, 0.357472 hours remaining, 234.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79600 3932.8652 20661.0070 14890.4111 247.1075 -202464.5536 2688.0210 118.5879 0.0000 51900.2503 -108026.3037 298.2715 -159926.5540 -107661.8305 299.5085 -280.8703 -253.5238 765051.2819 8.2293 7.3563 PRESSURE: 79640 -302.109 64.1992 115.694 29.9572 -186.254 -210.916 98.6768 -179.107 292.787 GPRESSURE: 79640 -201.636 102.292 93.8227 -59.8734 -85.7722 -302.897 68.6487 -243.957 178.329 PRESSAVG: 79640 -123.651 18.244 66.941 7.49664 66.308 93.8818 8.40312 113.081 34.5045 GPRESSAVG: 79640 -115.992 16.4382 71.1666 5.17047 61.8622 99.7361 6.48637 113.29 32.3755 TIMING: 79640 CPU: 249.944, 0.00308724/step Wall: 249.944, 0.00308724/step, 0.360487 hours remaining, 234.585938 MB of memory in use. ENERGY: 79640 3955.9658 20467.4775 14945.1862 240.9491 -203018.8228 3018.9665 110.8319 0.0000 52273.9121 -108005.5337 300.4189 -160279.4458 -107639.4740 298.6498 -65.1921 -36.3599 764824.7583 -7.6127 -7.2513 PRESSURE: 79680 355.652 -139.446 285.663 -158.726 158.362 121.992 255.279 103.791 210.543 GPRESSURE: 79680 407.552 -11.8624 289.582 -255.421 182.39 83.4046 214.938 79.5804 200.328 PRESSAVG: 79680 -78.8348 25.7586 95.5576 -3.9834 -15.576 -5.45304 70.9605 11.1828 -4.17578 GPRESSAVG: 79680 -88.9954 38.9748 97.7016 -8.31112 -5.09899 -8.182 65.4338 -2.25037 -4.34629 TIMING: 79680 CPU: 250.068, 0.00310809/step Wall: 250.068, 0.00310809/step, 0.362887 hours remaining, 234.585938 MB of memory in use. ENERGY: 79680 4004.7055 20671.0535 14971.4583 243.5879 -202922.8248 3146.6888 111.7863 0.0000 51851.5759 -107921.9686 297.9917 -159773.5445 -107574.6481 299.2609 241.5189 263.4233 765257.5066 -32.8622 -32.8136 PRESSURE: 79720 254.392 178.946 -306.353 161.945 216.371 50.4262 -292.785 18.309 37.4466 GPRESSURE: 79720 273.743 198.505 -214.542 -14.8025 218.192 26.5161 -226.374 -26.2031 101.264 PRESSAVG: 79720 -54.9348 15.3888 -86.0444 0.87125 31.0898 -18.9987 -97.3144 -56.8623 12.6368 GPRESSAVG: 79720 -48.1287 3.97457 -85.3498 -2.13683 19.8955 -13.5352 -82.7244 -49.7782 17.0154 TIMING: 79720 CPU: 250.193, 0.0031257/step Wall: 250.193, 0.00312569/step, 0.364907 hours remaining, 234.585938 MB of memory in use. ENERGY: 79720 3898.5032 20655.8742 14969.1005 240.2854 -202970.4406 3279.9389 117.4444 0.0000 51894.0197 -107915.2742 298.2356 -159809.2940 -107544.6491 299.3454 169.4033 197.7330 765415.8579 -3.7361 -3.7392 PRESSURE: 79760 -29.4746 72.3569 -77.5967 62.5383 -177.241 -42.4719 0.756394 -29.798 200.54 GPRESSURE: 79760 -25.0806 114.309 -110.728 -36.1057 -123.176 85.5458 -172.177 -72.1855 225.96 PRESSAVG: 79760 31.4459 56.0711 -94.3821 44.3943 -97.3469 22.4991 -47.0968 24.8482 4.33437 GPRESSAVG: 79760 28.5489 61.4602 -104.534 42.376 -90.8614 21.6777 -56.7282 23.0636 0.586583 TIMING: 79760 CPU: 250.316, 0.00306413/step Wall: 250.316, 0.00306414/step, 0.357687 hours remaining, 234.585938 MB of memory in use. ENERGY: 79760 3958.1319 20499.4099 14999.5354 254.1974 -202292.0934 2750.7348 109.7508 0.0000 51789.3972 -107930.9360 297.6344 -159720.3331 -107572.3944 298.3587 -2.0584 25.9012 767265.7361 -20.5222 -20.5753 PRESSURE: 79800 -334.737 -115.685 -207.144 -163.321 -305.076 37.4508 -102.054 47.9913 122.416 GPRESSURE: 79800 -278.521 -87.1131 -159.63 -215.856 -216.748 -31.5924 -135.356 -13.8855 56.4418 PRESSAVG: 79800 -18.1458 -22.7871 -138.753 -53.8531 -115.117 -9.63802 -42.0218 4.31031 -110.443 GPRESSAVG: 79800 -19.6953 -18.5749 -129.471 -46.1682 -119.249 -12.2468 -42.9072 6.36066 -105.895 TIMING: 79800 CPU: 250.438, 0.00307045/step Wall: 250.438, 0.00307045/step, 0.35839 hours remaining, 234.585938 MB of memory in use. ENERGY: 79800 4059.2270 20535.8478 14996.4221 243.6463 -202885.4671 3021.6578 111.1867 0.0000 51961.4715 -107956.0079 298.6233 -159917.4794 -107584.5932 298.1777 -172.4657 -146.2760 767504.9241 -81.2352 -81.6131 PRESSURE: 79840 -253.429 -10.3019 -80.4152 -54.3412 -56.3506 8.9657 -3.96534 -31.946 15.3334 GPRESSURE: 79840 -154.528 58.7766 -49.3864 63.5601 -160.049 14.8426 -61.551 -65.7298 98.9831 PRESSAVG: 79840 -20.1425 75.627 -149.954 27.4778 -39.0407 -75.4619 -56.0454 -87.951 89.7204 GPRESSAVG: 79840 -19.25 67.6214 -156.079 27.7695 -36.1032 -67.93 -48.9696 -93.9787 87.4582 TIMING: 79840 CPU: 250.562, 0.00308259/step Wall: 250.562, 0.00308258/step, 0.359772 hours remaining, 234.585938 MB of memory in use. ENERGY: 79840 4021.1880 20429.5408 14930.9413 256.8379 -202989.2587 3087.7494 116.6274 0.0000 52178.4254 -107967.9486 299.8701 -160146.3740 -107594.0682 299.1422 -98.1487 -71.8644 766700.6268 10.1791 10.7016 PRESSURE: 79880 -76.605 157.952 44.0984 100.452 -271.187 -42.9634 91.6789 -71.3873 -430.661 GPRESSURE: 79880 -86.2708 197.65 26.5857 62.3583 -182.656 21.081 194.067 -81.9002 -437.643 PRESSAVG: 79880 20.3674 -51.077 -49.464 -94.9783 -76.6413 53.4399 4.43656 14.3665 48.8648 GPRESSAVG: 79880 22.8182 -46.9894 -45.3733 -98.5368 -81.2764 45.8484 5.66516 20.084 49.1336 TIMING: 79880 CPU: 250.685, 0.003069/step Wall: 250.685, 0.003069/step, 0.358152 hours remaining, 234.585938 MB of memory in use. ENERGY: 79880 4038.2105 20463.7151 15009.9419 254.6748 -202546.1682 2779.1628 105.4516 0.0000 51919.4975 -107975.5140 298.3821 -159895.0115 -107615.7601 298.4383 -259.4842 -235.5232 767441.6947 -2.4697 -3.1082 PRESSURE: 79920 -76.9356 -0.323873 -160.119 -69.4952 167.849 294.289 -154.675 328.116 294.883 GPRESSURE: 79920 -17.4624 -40.7297 -199.945 -50.3318 175.34 260.911 -196.654 220.231 314.618 PRESSAVG: 79920 -30.9622 20.2152 71.6779 -49.5105 105.671 14.2272 95.8199 16.4764 -32.7057 GPRESSAVG: 79920 -31.9356 17.6941 73.0247 -47.4327 112.887 10.1947 87.5901 24.4327 -39.2933 TIMING: 79920 CPU: 250.807, 0.00307218/step Wall: 250.807, 0.00307218/step, 0.35849 hours remaining, 234.585938 MB of memory in use. ENERGY: 79920 3995.6782 20429.9306 14966.0671 241.7602 -203029.4746 3382.2441 114.7143 0.0000 52017.7656 -107881.3147 298.9468 -159899.0802 -107514.6963 299.2536 128.5989 157.4985 766806.0683 14.0012 13.8861 PRESSURE: 79960 -419.408 22.3414 -13.4113 -42.2776 -104.035 -77.5176 -54.4594 -7.41479 37.6525 GPRESSURE: 79960 -311.171 12.2572 -13.1065 -10.816 -37.2059 52.1461 -30.3163 150.709 -57.3276 PRESSAVG: 79960 -4.82279 70.1066 -11.2841 4.80228 8.74675 -11.1959 -23.6021 44.3504 36.3817 GPRESSAVG: 79960 -6.53252 79.5787 -18.1778 -9.56728 4.22225 -9.32301 -21.2259 36.2467 41.675 TIMING: 79960 CPU: 250.931, 0.00308718/step Wall: 250.931, 0.00308719/step, 0.360206 hours remaining, 234.585938 MB of memory in use. ENERGY: 79960 4015.8602 20588.4897 14988.7878 259.1019 -203122.4553 3236.4280 111.0313 0.0000 51962.8784 -107959.8780 298.6314 -159922.7563 -107591.6841 298.3431 -161.9301 -135.2348 768849.9301 13.4352 13.1216 PRESSURE: 80000 -69.361 45.603 -2.96009 -32.876 53.8226 -32.1171 -56.4568 137.151 14.9809 GPRESSURE: 80000 39.515 -25.5918 -3.17227 92.4243 -22.7915 -31.3589 -32.2176 79.1431 73.044 PRESSAVG: 80000 -25.1019 -2.10047 9.64648 -68.2558 -20.683 -101.434 -49.1126 22.3762 -10.1917 GPRESSAVG: 80000 -27.1677 -13.8237 16.9245 -55.9443 -20.7682 -104.852 -41.0451 20.3119 -8.24343 TIMING: 80000 CPU: 251.057, 0.003155/step Wall: 251.057, 0.003155/step, 0.368083 hours remaining, 234.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 3972.3013 20545.6586 15056.1179 260.8037 -203189.7368 3324.9206 110.0059 0.0000 52125.1312 -107794.7976 299.5638 -159919.9288 -107437.1656 299.4589 -0.1858 29.9225 766714.5099 -18.6589 -18.7264 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 102.377 -172.218 -18.4968 -292.085 -227.611 -1.14258 -53.7575 103.946 -2.31981 GPRESSURE: 80040 68.0146 -266.443 -6.6513 -336.685 -161.457 29.0971 -89.7348 125.535 41.1824 PRESSAVG: 80040 -21.1452 -34.7576 -140.351 -139.358 14.5193 -75.2117 -180.783 71.0771 36.6849 GPRESSAVG: 80040 -21.4064 -22.867 -136.747 -141.951 15.1215 -67.799 -192.981 75.354 37.7535 TIMING: 80040 CPU: 251.236, 0.00446592/step Wall: 251.236, 0.00446592/step, 0.520975 hours remaining, 234.585938 MB of memory in use. ENERGY: 80040 3984.0463 20407.7224 14984.5463 235.3241 -203146.5101 3305.6507 115.5936 0.0000 52314.9052 -107798.7214 300.6545 -160113.6266 -107431.2233 299.6768 -42.5177 -17.4199 767773.2090 10.0197 10.4895 PRESSURE: 80080 126.919 111.048 29.0054 28.6924 -49.7457 -183.155 -49.0722 -176.767 20.0461 GPRESSURE: 80080 167.139 11.1322 79.8355 -114.216 -2.34441 -157.419 -106.626 -142.105 19.5732 PRESSAVG: 80080 50.0646 -15.5336 11.7048 -122.448 92.9084 -12.4386 -47.5697 43.1669 -46.1838 GPRESSAVG: 80080 50.7865 -23.4936 7.37352 -124.176 96.1673 -11.4719 -41.2374 45.0803 -48.775 TIMING: 80080 CPU: 251.36, 0.00309344/step Wall: 251.36, 0.00309344/step, 0.360832 hours remaining, 234.585938 MB of memory in use. ENERGY: 80080 3925.0905 20538.1838 14938.8952 256.2426 -203104.9273 3235.0104 113.8084 0.0000 52306.6931 -107791.0034 300.6073 -160097.6964 -107420.1570 299.8513 32.4065 61.4558 767621.7819 32.2631 32.7263 PRESSURE: 80120 81.3668 61.3993 226.286 49.5656 62.9697 106.672 183.807 13.7564 -71.9951 GPRESSURE: 80120 37.579 -46.1975 114.252 73.2826 121.934 74.5569 213.594 117.371 -6.58939 PRESSAVG: 80120 -105.689 -106.014 85.4345 -149.387 100.504 38.028 24.2934 -5.69451 36.9621 GPRESSAVG: 80120 -102.653 -103.26 79.7696 -143.338 91.2225 35.7951 23.8674 2.40046 41.184 TIMING: 80120 CPU: 251.483, 0.00309232/step Wall: 251.483, 0.00309232/step, 0.360668 hours remaining, 234.585938 MB of memory in use. ENERGY: 80120 4047.7557 20421.0653 14977.6612 259.7859 -203059.5022 3229.5369 107.0608 0.0000 52279.7351 -107736.9013 300.4524 -160016.6364 -107367.9753 299.7621 24.1138 50.9744 767686.0532 10.5921 9.9177 PRESSURE: 80160 400.97 -269.929 -216.676 -218.559 226.808 -141.997 -215.855 -236.882 82.2623 GPRESSURE: 80160 368.3 -261.733 -164.622 -288.907 313.708 -220.548 -220.815 -227.59 100.753 PRESSAVG: 80160 2.16035 -19.7481 52.949 -4.0217 38.9392 43.3387 26.6312 -73.6943 -56.5257 GPRESSAVG: 80160 -2.10378 -22.9609 61.0266 -0.319871 45.4675 43.7713 30.0445 -87.2792 -58.4919 TIMING: 80160 CPU: 251.607, 0.0030961/step Wall: 251.607, 0.0030961/step, 0.361074 hours remaining, 234.585938 MB of memory in use. ENERGY: 80160 4035.8085 20504.6931 14970.4284 235.7148 -203089.1639 3302.6606 106.3748 0.0000 52237.4630 -107696.0207 300.2094 -159933.4837 -107323.6991 299.9802 236.6800 260.9203 766495.2665 -5.1421 -5.0427 PRESSURE: 80200 -245.678 -107.63 16.2784 -61.9824 -223.901 89.1251 84.2241 76.5458 18.9591 GPRESSURE: 80200 -183.627 -109.393 -5.20981 -80.4377 -194.521 153.287 94.903 121.306 0.216514 PRESSAVG: 80200 -21.3432 -3.66216 -8.86038 56.5731 -26.5747 13.5466 32.8347 -33.4844 -31.5207 GPRESSAVG: 80200 -8.75917 -6.32559 -13.8879 50.6029 -37.4965 14.319 27.6692 -26.2141 -34.1122 TIMING: 80200 CPU: 251.73, 0.00308575/step Wall: 251.73, 0.00308575/step, 0.359833 hours remaining, 234.585938 MB of memory in use. ENERGY: 80200 3988.8715 20735.4356 14996.0228 245.1253 -203052.7724 3102.8182 118.0766 0.0000 52230.2933 -107636.1292 300.1682 -159866.4225 -107272.7575 300.6301 -150.2067 -125.9773 767843.9554 -26.4795 -26.7893 PRESSURE: 80240 7.90974 -32.2171 -111.596 38.3586 282.611 -44.867 -43.9233 -33.5506 -151.578 GPRESSURE: 80240 19.39 -22.2727 -49.8969 44.0857 343.488 -72.5212 -69.9479 -34.333 -148.478 PRESSAVG: 80240 -48.0769 -142.772 -39.2668 -88.4918 73.6395 -47.6574 37.2525 -43.7274 -4.1304 GPRESSAVG: 80240 -58.7438 -137.989 -31.2577 -90.3734 81.5472 -50.045 36.2717 -59.0956 -0.547551 TIMING: 80240 CPU: 251.854, 0.00308445/step Wall: 251.854, 0.00308445/step, 0.359647 hours remaining, 234.585938 MB of memory in use. ENERGY: 80240 3985.7000 20565.0381 14953.6380 250.2313 -203374.3426 3387.3137 114.3846 0.0000 52484.0753 -107633.9616 301.6267 -160118.0368 -107273.7624 299.9644 46.3142 71.4667 766497.0369 7.1440 7.4186 PRESSURE: 80280 -184.427 -52.1914 104.145 -17.813 -48.8578 -32.7822 165.836 -18.2611 -105.651 GPRESSURE: 80280 -64.8398 -58.4185 158.419 -84.19 -105.321 12.484 95.6062 -157.18 -100.182 PRESSAVG: 80280 27.8186 -65.8058 39.8279 -7.80181 14.7708 -62.9942 106.386 -57.64 3.646 GPRESSAVG: 80280 32.3899 -65.5566 33.213 -9.328 8.65648 -66.3588 112.917 -42.7255 2.65152 TIMING: 80280 CPU: 251.977, 0.00308945/step Wall: 251.977, 0.00308945/step, 0.360196 hours remaining, 234.585938 MB of memory in use. ENERGY: 80280 3997.8485 20647.3720 15035.4266 224.9549 -203490.1678 3464.2036 109.9321 0.0000 52354.2967 -107656.1335 300.8809 -160010.4301 -107301.3530 300.9561 -112.9784 -90.1142 765915.0992 15.4118 14.5660 LDB: ============= START OF LOAD BALANCING ============== 265.173 LDB: ============== END OF LOAD BALANCING =============== 265.173 LDB: =============== DONE WITH MIGRATION ================ 265.175 Info: useSync: 0 useProxySync: 0 PRESSURE: 80320 150.447 -1.58688 -126.401 -2.13165 -135.376 73.6278 -113.799 126.532 187.674 GPRESSURE: 80320 114.141 37.2084 -68.5244 -43.6812 8.58729 51.2653 -74.0751 130.016 156.351 PRESSAVG: 80320 -124.521 -18.0963 -43.2804 2.55883 8.09563 -93.1272 -3.49693 -58.4223 -14.0665 GPRESSAVG: 80320 -131.359 -15.7382 -42.0554 5.17879 16.2849 -86.1242 -9.60513 -67.0961 -14.4135 TIMING: 80320 CPU: 252.104, 0.00317579/step Wall: 252.104, 0.00317579/step, 0.370227 hours remaining, 234.257812 MB of memory in use. ENERGY: 80320 4006.4427 20551.8803 15002.2570 221.1657 -202676.2763 3030.3067 105.9770 0.0000 52124.9535 -107633.2935 299.5628 -159758.2469 -107272.5295 299.7760 67.5816 93.0266 767398.8140 -43.4973 -43.1626 PRESSURE: 80360 -23.3053 -304.624 -140.461 -340.688 -109.509 -231.494 -161.242 -218.99 84.4249 GPRESSURE: 80360 31.2078 -360.167 -197.612 -355.147 -124.278 -121.953 -159.578 -252.206 113.601 PRESSAVG: 80360 -16.8004 -77.8893 -21.3654 -98.8095 47.4921 -93.5312 -22.0809 -57.2913 -13.7986 GPRESSAVG: 80360 -8.42634 -72.7556 -29.4589 -97.0588 39.2857 -97.1832 -20.6063 -44.9831 -13.2705 TIMING: 80360 CPU: 252.228, 0.00308077/step Wall: 252.228, 0.00308077/step, 0.359116 hours remaining, 234.257812 MB of memory in use. ENERGY: 80360 4027.9532 20770.8181 14951.4452 255.0100 -203000.3856 3150.5081 105.6850 0.0000 52098.0014 -107640.9646 299.4079 -159738.9660 -107274.2486 299.3818 -16.1298 6.8434 766989.4818 5.6310 5.8629 LDB: ============= START OF LOAD BALANCING ============== 265.484 LDB: Largest compute 6987 load 0.030613 is 15.7% of average load 0.195225 LDB: Average compute 0.004385 is 2.2% of average load 0.195225 LDB: TIME 265.488 LOAD: AVG 0.195225 MAX 0.215504 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.258 MB LDB: TIME 265.488 LOAD: AVG 0.195225 MAX 0.215504 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.336 MB LDB: TIME 265.488 LOAD: AVG 0.195225 MAX 0.215504 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.336 MB LDB: ============== END OF LOAD BALANCING =============== 265.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 265.495 PRESSURE: 80400 114.652 93.2146 3.89176 6.19111 -109.862 -159.553 8.90807 -170.756 -87.1054 GPRESSURE: 80400 -7.52741 62.0051 -29.6959 34.1655 12.2712 -179.093 126.382 -60.2536 -0.0588611 PRESSAVG: 80400 -23.9193 -54.7629 12.416 -117.031 95.5462 -47.7276 1.45782 -55.2366 -93.4553 GPRESSAVG: 80400 -35.233 -65.4889 21.7531 -112.108 105.839 -49.5138 -2.14666 -63.5636 -92.0102 TIMING: 80400 CPU: 252.362, 0.00334638/step Wall: 252.362, 0.00334638/step, 0.39004 hours remaining, 234.285156 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: 80400 4013.6104 20622.8436 14986.7219 249.3444 -202958.6877 2956.2860 121.2002 0.0000 52363.6614 -107645.0198 300.9347 -160008.6812 -107285.3904 300.5721 -27.4386 1.5616 766941.6942 -7.2762 -7.1348 PRESSURE: 80440 -25.4795 -66.2949 162.763 -135.195 142.214 75.5212 169.605 116.871 447.552 GPRESSURE: 80440 16.6811 32.9364 121.261 -155.169 178.719 128.132 90.4864 102.022 457.382 PRESSAVG: 80440 -1.1217 138.736 33.8187 54.2312 41.1929 36.1481 37.3958 52.4549 64.3607 GPRESSAVG: 80440 4.57139 140.433 29.8169 58.4662 36.7504 45.9483 39.6709 42.0335 63.5908 TIMING: 80440 CPU: 252.484, 0.00307047/step Wall: 252.484, 0.00307046/step, 0.357846 hours remaining, 234.285156 MB of memory in use. ENERGY: 80440 3914.2799 20708.3517 15025.7476 242.5812 -203179.3957 3278.3670 124.2151 0.0000 52165.4695 -107720.3837 299.7957 -159885.8532 -107356.5797 300.4779 188.0956 217.5941 765775.7722 34.8106 34.9709 PRESSURE: 80480 293.574 -29.1154 -103.721 -61.3286 -301.76 -43.2569 -109.334 16.463 -72.4378 GPRESSURE: 80480 253.737 -107.471 -83.3227 -110.815 -146.088 35.6653 -129.031 41.6859 -104.275 PRESSAVG: 80480 -10.5759 -47.2333 30.4478 -89.9974 30.4585 6.07152 33.1729 60.2894 15.0279 GPRESSAVG: 80480 -10.6814 -43.5961 25.2677 -102.539 30.7474 -3.82644 28.7471 77.7465 15.1739 TIMING: 80480 CPU: 252.607, 0.00307792/step Wall: 252.607, 0.00307792/step, 0.35868 hours remaining, 234.285156 MB of memory in use. ENERGY: 80480 3963.8109 20574.1427 14992.2331 257.3052 -203086.2769 3204.0571 107.5299 0.0000 52368.2802 -107618.9179 300.9612 -159987.1981 -107251.8613 300.6013 -26.8748 1.1248 767545.0167 11.6369 11.7467 PRESSURE: 80520 -141.864 89.7865 1.73239 38.5489 144.268 -64.9495 -9.26055 -1.50431 -72.5223 GPRESSURE: 80520 -7.13482 202.777 -21.9988 -32.3348 47.9979 35.2245 38.0579 26.0963 -45.925 PRESSAVG: 80520 -92.2192 20.0121 -13.5227 -22.3423 29.5838 -25.0367 -18.3017 38.9254 -18.983 GPRESSAVG: 80520 -96.408 24.3875 -0.989269 -18.061 26.0297 -22.4576 -7.00464 37.0986 -11.4634 TIMING: 80520 CPU: 252.73, 0.00306769/step Wall: 252.73, 0.00306769/step, 0.357454 hours remaining, 234.285156 MB of memory in use. ENERGY: 80520 3963.7903 20614.9246 15046.3687 237.8860 -202836.1210 3093.7363 116.7279 0.0000 52031.3603 -107731.3268 299.0249 -159762.6871 -107372.2064 300.0737 -23.3727 -1.6873 768674.6459 -27.2061 -27.2806 PRESSURE: 80560 -335.24 -23.2908 -115.432 -76.3861 26.0667 -61.1905 -172.14 -5.49062 112.846 GPRESSURE: 80560 -384.185 -15.8176 -135.838 -98.8275 139.981 -149.769 -74.1001 91.456 132.827 PRESSAVG: 80560 -21.8348 76.6239 -107.2 24.0275 74.8259 -91.3158 -143.821 -23.9391 4.27572 GPRESSAVG: 80560 -14.4573 71.5839 -114.792 21.1988 76.0059 -96.459 -146.237 -28.5246 -4.66469 TIMING: 80560 CPU: 252.853, 0.00307674/step Wall: 252.853, 0.00307674/step, 0.358475 hours remaining, 234.285156 MB of memory in use. ENERGY: 80560 4024.4949 20559.8160 14978.9881 260.1881 -203104.1565 3225.2666 116.0501 0.0000 52217.6492 -107721.7035 300.0955 -159939.3527 -107360.1844 300.0198 -65.4424 -37.1257 767320.6967 19.0889 18.9613 PRESSURE: 80600 -296.384 148.55 69.9783 140.359 127.72 85.9696 18.8291 2.59267 -40.8597 GPRESSURE: 80600 -265.732 126.503 -15.5669 186.646 108.181 -24.0295 25.1423 -49.1033 17.3558 PRESSAVG: 80600 -44.7929 32.9733 98.1843 -2.42586 50.8657 56.4975 34.0472 50.351 55.6471 GPRESSAVG: 80600 -48.3126 26.3901 98.9692 5.33947 47.8196 46.5461 28.5398 49.7725 62.7455 TIMING: 80600 CPU: 252.977, 0.00308581/step Wall: 252.977, 0.00308581/step, 0.359497 hours remaining, 234.285156 MB of memory in use. ENERGY: 80600 4090.0515 20534.2591 15040.1420 275.2619 -203308.4667 3454.5856 118.9495 0.0000 52184.5853 -107610.6317 299.9055 -159795.2170 -107253.2733 300.6304 -69.8412 -46.7319 767512.9532 20.5733 20.7508 PRESSURE: 80640 -146.507 18.8171 -175.152 -13.8101 -133.132 99.8777 -164.465 -12.6593 -134.417 GPRESSURE: 80640 -125.502 -88.3117 -230.314 -22.6922 -108.247 245.943 -63.4288 12.948 -117.157 PRESSAVG: 80640 -132.309 51.5181 15.5736 26.2646 -1.70261 73.5253 -5.56153 -32.9168 1.39716 GPRESSAVG: 80640 -133.04 58.1463 11.3693 17.8133 -0.238803 90.539 -1.37587 -29.9188 0.280667 TIMING: 80640 CPU: 253.1, 0.00307408/step Wall: 253.1, 0.00307408/step, 0.358097 hours remaining, 234.285156 MB of memory in use. ENERGY: 80640 4000.9566 20682.4299 14931.8813 251.6699 -202727.5423 2891.2935 113.8468 0.0000 52292.5734 -107562.8908 300.5261 -159855.4642 -107194.6608 300.3817 -138.0184 -116.9686 767889.7698 -44.2047 -44.3328 PRESSURE: 80680 -17.5282 -59.9711 -51.9125 -72.0405 -95.2159 118.031 31.9532 -4.95543 -599.459 GPRESSURE: 80680 -28.4637 4.98214 -1.4247 -106.32 -87.5109 204.805 96.4219 11.1902 -534.127 PRESSAVG: 80680 -58.1051 -11.2221 3.48554 -32.8326 24.9415 190.628 49.0562 55.2064 48.5139 GPRESSAVG: 80680 -60.2908 -22.3598 16.5663 -32.6689 27.1864 188.767 33.9797 46.8251 48.8115 TIMING: 80680 CPU: 253.223, 0.00308668/step Wall: 253.223, 0.00308668/step, 0.35953 hours remaining, 234.285156 MB of memory in use. ENERGY: 80680 3986.9349 20928.3545 14946.9736 245.2714 -202899.9669 3149.3365 118.2271 0.0000 51968.2842 -107556.5848 298.6624 -159524.8690 -107185.7775 300.2200 -237.4011 -216.7004 768692.0289 5.1168 5.2357 PRESSURE: 80720 -139.689 203.663 -396.757 210.738 115.424 0.522499 -277.779 -44.1994 -295.743 GPRESSURE: 80720 -131.134 143.506 -323.71 215.686 167.359 -70.0268 -334.995 -40.8789 -273.049 PRESSAVG: 80720 -69.6525 59.9587 -164.731 61.4223 -35.6491 42.7903 -58.7724 -40.8769 43.9767 GPRESSAVG: 80720 -67.3649 75.3836 -171.122 65.9708 -30.8011 41.6743 -52.0775 -33.4428 36.9345 TIMING: 80720 CPU: 253.346, 0.00308383/step Wall: 253.346, 0.00308384/step, 0.359164 hours remaining, 234.285156 MB of memory in use. ENERGY: 80720 4005.9752 20459.6083 15001.2849 243.6966 -202877.5299 3204.8746 115.8838 0.0000 52208.5071 -107637.6995 300.0430 -159846.2066 -107262.6842 300.1861 -106.6691 -78.9414 768211.7459 -20.4416 -20.4105 PRESSURE: 80760 4.44384 -124.988 -205.283 -110.354 -101.682 -97.8269 -146.591 -62.2014 223.717 GPRESSURE: 80760 48.9997 -115.795 -132.041 24.3006 -119.352 -162.682 -217.109 -98.6552 276.922 PRESSAVG: 80760 -95.9245 -12.177 -135.874 -0.0304178 -52.4244 -6.69798 -35.6092 -8.8711 -10.4726 GPRESSAVG: 80760 -92.25 -22.8105 -132.948 -7.66306 -56.6658 -8.37413 -36.0483 -14.1193 -9.46333 TIMING: 80760 CPU: 253.47, 0.00307979/step Wall: 253.47, 0.00307978/step, 0.358658 hours remaining, 234.285156 MB of memory in use. ENERGY: 80760 3967.9240 20522.0336 15054.9789 253.8680 -203015.6031 3427.6879 115.5272 0.0000 52031.7465 -107641.8371 299.0272 -159673.5836 -107278.8126 299.5729 42.1595 68.8565 768645.8936 -52.9405 -52.7930 PRESSURE: 80800 252.613 101.292 199.215 141.186 41.3412 -124.641 163.705 -33.0412 -97.5737 GPRESSURE: 80800 199.709 38.9628 196.479 75.4021 134.68 -80.505 103.516 -7.21766 -71.5879 PRESSAVG: 80800 -70.2358 -107.809 44.7143 -84.9329 68.1969 -136.44 43.443 -72.6551 -44.8494 GPRESSAVG: 80800 -74.1102 -114.894 48.0963 -73.5643 68.5782 -135.115 48.2605 -65.5838 -42.852 TIMING: 80800 CPU: 253.593, 0.00308414/step Wall: 253.593, 0.00308414/step, 0.359131 hours remaining, 234.285156 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: 80800 3978.0464 20795.7572 15052.0976 245.0495 -203083.2703 3246.0374 110.9406 0.0000 52071.7515 -107583.5902 299.2571 -159655.3417 -107232.3162 299.7891 65.4604 87.6004 766924.7480 -15.6294 -16.1280 PRESSURE: 80840 -91.5003 90.8303 16.5473 124.356 47.0582 155.857 -49.1466 161.928 -181.976 GPRESSURE: 80840 -12.1404 128.807 -79.1288 126.096 71.6029 61.8726 7.85347 330.552 -204.069 PRESSAVG: 80840 79.3244 50.5352 76.8891 93.2082 -104.893 -51.6907 32.8287 5.23483 51.3147 GPRESSAVG: 80840 81.3346 52.0284 76.1446 87.9475 -106.224 -53.9116 28.7049 2.07308 51.9249 TIMING: 80840 CPU: 253.717, 0.00308754/step Wall: 253.717, 0.00308754/step, 0.359493 hours remaining, 234.285156 MB of memory in use. ENERGY: 80840 3954.0883 20745.3612 14971.1124 233.1843 -203140.5442 3181.4654 114.1329 0.0000 52434.9416 -107506.2581 301.3443 -159941.1998 -107132.0284 300.1582 -75.4727 -48.2023 766825.7135 8.5819 9.0120 PRESSURE: 80880 -175.784 16.9089 -231.975 40.1626 -186.84 50.748 -255.379 -24.814 -297.003 GPRESSURE: 80880 -127.584 61.0946 -201.672 169.137 -220.404 -37.8232 -250.6 34.6928 -255.022 PRESSAVG: 80880 14.2251 56.9008 -42.2496 89.2126 -68.1888 83.9069 -88.6585 35.9627 45.0119 GPRESSAVG: 80880 20.2102 77.0894 -52.4303 95.1375 -68.1075 87.3407 -83.1865 36.3127 37.9906 TIMING: 80880 CPU: 253.84, 0.00308474/step Wall: 253.84, 0.00308474/step, 0.359133 hours remaining, 234.285156 MB of memory in use. ENERGY: 80880 4051.7813 20703.0961 14996.4422 263.5473 -202783.7430 2866.5388 129.3377 0.0000 52166.0872 -107606.9123 299.7992 -159772.9995 -107244.6115 300.0566 -219.8758 -201.0034 768348.2377 -2.9840 -3.3023 PRESSURE: 80920 -331.242 206.194 -97.3603 177.179 -42.9444 4.80665 -93.8012 -129.516 -30.3957 GPRESSURE: 80920 -283.114 125.073 -60.8262 150.152 -13.4915 99.5841 -173.443 -34.2427 -23.0923 PRESSAVG: 80920 -102.921 -22.8815 -11.089 -23.8111 -38.9767 103.811 -10.973 -3.41358 -76.0039 GPRESSAVG: 80920 -109.078 -39.9951 -7.28057 -32.8301 -37.2206 103.035 -10.4261 -0.306087 -70.7249 TIMING: 80920 CPU: 253.963, 0.00308566/step Wall: 253.963, 0.00308565/step, 0.359204 hours remaining, 234.285156 MB of memory in use. ENERGY: 80920 3987.2023 20731.5181 15021.1392 250.3825 -202656.5828 2931.2844 119.4461 0.0000 51958.0616 -107657.5486 298.6037 -159615.6102 -107294.9203 299.5192 -134.8606 -106.5658 767602.9770 -72.6340 -72.3411 PRESSURE: 80960 451.115 -34.077 190.698 -100.09 271.066 149.586 173.625 42.7907 678.214 GPRESSURE: 80960 376.742 -42.5448 206.99 -59.9654 331.935 175.51 129.604 77.5188 735.082 PRESSAVG: 80960 62.5224 85.1282 0.374384 28.5036 52.0689 108.527 -9.11644 -14.7814 19.6322 GPRESSAVG: 80960 60.6003 85.5901 10.7903 37.0988 52.3527 104.565 -17.441 -24.1564 19.5407 TIMING: 80960 CPU: 254.087, 0.00308706/step Wall: 254.087, 0.00308707/step, 0.359334 hours remaining, 234.285156 MB of memory in use. ENERGY: 80960 3818.2744 20857.4325 14998.5892 275.2393 -203007.7044 3327.9690 107.4888 0.0000 52036.6503 -107586.0609 299.0553 -159622.7112 -107223.4700 299.1404 466.7984 481.2529 766823.9586 44.7411 44.1646 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: 81000 -172.784 -45.6815 -110.128 -86.3543 91.1226 -163.944 -105.965 -136.05 182.554 GPRESSURE: 81000 -72.7638 -65.0895 -105.333 -115.384 21.9747 -234.866 -45.9374 -79.9542 241.16 PRESSAVG: 81000 54.7926 -21.768 89.3409 -75.8397 55.7082 -73.0885 75.3082 -115.677 38.7936 GPRESSAVG: 81000 60.223 -22.7508 75.0352 -78.3552 48.397 -69.1461 78.6583 -114.598 42.2344 TIMING: 81000 CPU: 254.263, 0.0044079/step Wall: 254.263, 0.0044079/step, 0.513031 hours remaining, 234.285156 MB of memory in use. ENERGY: 81000 4035.7950 20702.7379 15000.1613 246.6670 -202801.5640 2986.9516 111.8122 0.0000 52201.3332 -107516.1058 300.0018 -159717.4390 -107158.3705 300.2306 33.6307 63.4569 767105.4993 49.7648 50.2848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 PRESSURE: 81040 -83.6594 75.4841 314.769 76.2915 -48.4107 -111.43 342.798 -3.24637 41.4048 GPRESSURE: 81040 -40.6834 75.1956 312.628 93.9147 -21.5352 -193.325 250.96 -0.146432 28.4167 PRESSAVG: 81040 -22.157 14.491 -61.5895 -4.21949 -8.79156 -29.1429 -51.3801 50.4738 -12.7045 GPRESSAVG: 81040 -24.4013 26.2886 -61.4831 -7.72375 -0.807371 -22.7583 -58.3293 49.8125 -17.4621 TIMING: 81040 CPU: 254.39, 0.00316052/step Wall: 254.39, 0.00316052/step, 0.367815 hours remaining, 234.285156 MB of memory in use. ENERGY: 81040 4081.9004 20677.3242 15054.5894 259.3105 -202556.6413 2865.2526 108.8340 0.0000 52045.2673 -107464.1630 299.1049 -159509.4303 -107110.2752 300.4191 -30.2218 -11.2673 768190.4924 -14.5510 -14.2236 PRESSURE: 81080 -135.689 109.767 70.8405 163.498 31.0366 -70.9105 19.8203 19.1361 -539.991 GPRESSURE: 81080 -154.05 100.084 114.572 122.679 61.2804 -73.4601 -19.6469 127.441 -465.408 PRESSAVG: 81080 -58.7641 30.3781 118.309 54.0953 -18.216 -92.0963 114.89 7.70287 -94.5798 GPRESSAVG: 81080 -59.4007 25.2416 121.389 56.6176 -13.9249 -100.628 125.983 19.2297 -98.6984 TIMING: 81080 CPU: 254.514, 0.00309927/step Wall: 254.514, 0.00309927/step, 0.360652 hours remaining, 234.285156 MB of memory in use. ENERGY: 81080 3952.3070 20684.5184 14967.8538 246.6784 -202700.6322 3080.2004 109.0177 0.0000 52128.6752 -107531.3813 299.5842 -159660.0566 -107165.2443 300.0096 -214.8810 -186.0591 768300.1671 -57.1866 -57.3413 PRESSURE: 81120 337.2 -89.8352 177.833 -34.6427 -208.915 -108.145 113.537 -55.9991 249.743 GPRESSURE: 81120 385.092 -122.858 177.237 -2.60613 -90.6676 -73.1268 73.4487 -77.3827 160.592 PRESSAVG: 81120 82.5046 -13.8595 52.5754 47.2943 32.7698 -8.54752 -7.67846 61.1779 80.5997 GPRESSAVG: 81120 85.4208 -11.5442 53.81 44.8756 32.8086 -7.5365 -5.39871 52.7829 77.7073 TIMING: 81120 CPU: 254.638, 0.0031137/step Wall: 254.638, 0.0031137/step, 0.362296 hours remaining, 234.285156 MB of memory in use. ENERGY: 81120 3968.8001 20647.8283 14999.8032 252.3787 -202829.3849 3231.5892 108.6150 0.0000 52010.5703 -107609.8001 298.9055 -159620.3704 -107243.7646 299.4304 126.0091 151.6723 766765.8917 65.2914 65.3122 PRESSURE: 81160 -137.917 -94.2495 79.5833 -107.877 332.575 -73.4012 -7.20565 -134.971 85.4355 GPRESSURE: 81160 -56.2576 -77.2864 111.453 -50.6903 274.696 -23.7123 35.0777 -232.533 125.451 PRESSAVG: 81160 138.876 13.4132 34.6453 32.8449 -15.4629 -56.0877 -42.4805 -60.7925 -1.36199 GPRESSAVG: 81160 142.003 13.0362 37.8818 33.7001 -24.4945 -46.5821 -49.0104 -56.9583 4.66519 TIMING: 81160 CPU: 254.762, 0.00310415/step Wall: 254.762, 0.00310415/step, 0.361151 hours remaining, 234.285156 MB of memory in use. ENERGY: 81160 3986.5665 20598.9732 14994.0702 258.1686 -202737.9269 3078.4759 119.3849 0.0000 52135.0310 -107567.2565 299.6207 -159702.2875 -107206.2557 299.9157 93.3647 114.6299 765921.7387 40.6836 40.7247 PRESSURE: 81200 -103.787 177.651 31.9246 151.187 -180.434 44.5055 -26.4785 -70.3118 -330.707 GPRESSURE: 81200 -89.5696 183.364 -92.6999 29.233 -153.016 49.5395 12.0981 11.9487 -301.204 PRESSAVG: 81200 -39.7501 -10.4638 6.82388 -27.3546 -11.8864 73.173 -71.9649 -24.709 4.57525 GPRESSAVG: 81200 -45.0314 -17.2591 3.37328 -35.6091 -8.4553 58.7775 -69.2914 -25.2663 6.84362 TIMING: 81200 CPU: 254.886, 0.0030997/step Wall: 254.886, 0.0030997/step, 0.360598 hours remaining, 234.285156 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: 81200 3959.3068 20574.8771 14966.9264 237.6407 -202302.0906 2696.2082 120.0498 0.0000 52245.3788 -107501.7027 300.2549 -159747.0815 -107130.0480 299.7685 -204.9762 -181.2634 767812.6391 -15.6871 -15.5477 PRESSURE: 81240 -77.4054 62.1333 -15.9374 12.8031 -256.65 -61.096 -46.3732 -204.596 70.5597 GPRESSURE: 81240 -12.2501 141.606 -19.0737 36.3055 -213.032 -83.3129 -40.8462 -204.413 38.273 PRESSAVG: 81240 76.0184 111.486 54.5069 62.7991 -40.4896 178.971 13.4494 44.1917 -48.1639 GPRESSAVG: 81240 81.5674 123.811 47.7404 72.6494 -44.2918 184.886 15.6847 31.3217 -49.6063 TIMING: 81240 CPU: 255.01, 0.00310383/step Wall: 255.01, 0.00310383/step, 0.361044 hours remaining, 234.285156 MB of memory in use. ENERGY: 81240 4007.3039 20676.9282 14894.7522 253.7767 -202670.2954 2842.1622 114.4110 0.0000 52378.1078 -107502.8534 301.0177 -159880.9611 -107127.7287 300.3118 -87.8319 -62.3365 767248.8407 -4.2117 -4.1102 PRESSURE: 81280 -28.3533 -22.2188 -89.0829 -56.953 -58.9553 -24.1559 -52.1354 -123.287 -12.3814 GPRESSURE: 81280 15.1906 -84.1155 -159.127 19.5162 36.9505 22.1899 -100.247 -155.072 -69.3534 PRESSAVG: 81280 -25.7177 130.488 -85.6239 90.7393 -106.664 19.2091 -69.4452 -109.257 61.9913 GPRESSAVG: 81280 -32.3325 118.166 -70.8304 89.1367 -94.9045 21.9168 -74.9696 -105.672 55.9273 TIMING: 81280 CPU: 255.135, 0.00311599/step Wall: 255.135, 0.00311599/step, 0.362425 hours remaining, 234.285156 MB of memory in use. ENERGY: 81280 3893.8457 20591.4936 14993.2139 247.8498 -202708.4191 2887.9785 120.4028 0.0000 52419.7570 -107553.8777 301.2571 -159973.6347 -107191.2958 300.5321 -33.2300 -5.7374 766629.5577 -23.4634 -23.7699 PRESSURE: 81320 -116.537 343.493 -114.19 311.232 -262.426 -71.5667 -50.2059 -74.8308 252.121 GPRESSURE: 81320 -84.6881 255.09 -83.3487 325.398 -245.376 -40.5352 -58.3711 -84.4907 286.057 PRESSAVG: 81320 55.5447 -25.4008 -128.031 -54.6941 -111.771 117.485 -82.1999 66.0125 -22.2428 GPRESSAVG: 81320 55.6617 -21.2009 -132.173 -53.2995 -118.798 119.578 -80.6495 71.5739 -14.3025 TIMING: 81320 CPU: 255.259, 0.00309816/step Wall: 255.259, 0.00309816/step, 0.360316 hours remaining, 234.285156 MB of memory in use. ENERGY: 81320 4009.7308 20434.8688 14974.4543 273.1287 -202784.9680 3045.7695 122.9559 0.0000 52311.4897 -107612.5703 300.6349 -159924.0600 -107240.8534 300.4373 -42.2806 -14.6690 765830.1443 -26.1562 -25.8128 PRESSURE: 81360 176.956 93.2627 -193.916 86.1147 -17.4695 -261.687 -115.616 -222.753 -597.624 GPRESSURE: 81360 187.983 47.2381 -200.947 68.9441 0.658164 -192.903 -204.054 -81.9373 -548.828 PRESSAVG: 81360 62.4103 26.6188 -111.161 5.65397 4.20653 -141.458 -32.3363 -107.849 -35.4169 GPRESSAVG: 81360 65.9047 31.6092 -111.175 5.9786 3.80657 -145.313 -46.1448 -101.082 -38.702 TIMING: 81360 CPU: 255.383, 0.00309021/step Wall: 255.383, 0.00309021/step, 0.359357 hours remaining, 234.285156 MB of memory in use. ENERGY: 81360 3974.3495 20618.6144 14939.5767 228.7807 -202765.5373 2851.3409 125.0809 0.0000 52395.4996 -107632.2946 301.1177 -160027.7941 -107263.4060 299.6963 -146.0459 -120.0623 766286.0468 10.4000 10.3364 PRESSURE: 81400 75.4498 -27.126 18.1613 -27.0833 -7.14208 4.85952 114.699 26.8921 -233.172 GPRESSURE: 81400 144.763 -77.491 120.075 48.3428 -27.7449 17.9696 1.75089 1.80822 -197.094 PRESSAVG: 81400 -38.6176 14.1023 -108.733 10.4912 -43.8197 -116.149 -25.4336 -84.4743 4.57356 GPRESSAVG: 81400 -27.7187 11.0538 -100.35 7.0882 -48.7445 -120.937 -18.6085 -90.3568 0.33325 TIMING: 81400 CPU: 255.507, 0.00310266/step Wall: 255.507, 0.00310266/step, 0.36077 hours remaining, 234.285156 MB of memory in use. ENERGY: 81400 3979.2062 20634.6544 14982.5383 238.4763 -202588.1296 3089.8452 120.4909 0.0000 51948.7799 -107594.1385 298.5504 -159542.9183 -107223.9929 299.8455 -54.9546 -26.6918 768029.3006 -25.9546 -25.3767 PRESSURE: 81440 -353.646 -142.829 -271.359 -192.768 -44.759 -142.569 -194.007 -137.083 -15.7793 GPRESSURE: 81440 -259.916 -157.56 -321.636 -173.186 -83.8033 -76.6914 -258.994 -115.072 3.85643 PRESSAVG: 81440 -50.209 -47.872 -166.13 -66.0877 56.8139 -83.7216 -73.9389 -77.7855 -39.9739 GPRESSAVG: 81440 -58.8374 -52.8001 -180.355 -60.6036 64.8888 -76.77 -59.9972 -68.7543 -39.7492 TIMING: 81440 CPU: 255.63, 0.0030937/step Wall: 255.63, 0.0030937/step, 0.359694 hours remaining, 234.285156 MB of memory in use. ENERGY: 81440 4015.5524 20525.2588 14997.1066 249.6048 -202798.0194 3208.0797 114.7073 0.0000 52164.7689 -107522.9409 299.7916 -159687.7098 -107161.0946 299.5448 -138.0614 -113.2876 768501.7960 -11.1230 -11.2326 PRESSURE: 81480 -93.7058 290.291 -49.0433 211.667 23.5579 -66.4962 -46.1205 -29.2267 6.00822 GPRESSURE: 81480 -68.3509 315.176 -74.8633 116.807 40.4002 -125.381 -39 9.43496 41.4649 PRESSAVG: 81480 58.5004 99.982 -72.4043 32.6567 39.1872 -61.8546 -34.1112 -39.8449 35.336 GPRESSAVG: 81480 61.1221 108.417 -66.4993 27.597 34.4233 -59.9178 -55.0423 -48.7492 37.5341 TIMING: 81480 CPU: 255.755, 0.0031049/step Wall: 255.755, 0.0031049/step, 0.360961 hours remaining, 234.285156 MB of memory in use. ENERGY: 81480 4125.8759 20609.5399 15036.3132 237.5911 -202909.2039 3070.6934 110.6664 0.0000 52287.5626 -107430.9614 300.4973 -159718.5239 -107073.0629 300.1658 -21.3799 4.5047 768278.2258 44.3412 44.3598 PRESSURE: 81520 -19.6528 -244.516 -145.801 -305.688 -30.9232 -148.224 -178.046 -97.6579 -121.009 GPRESSURE: 81520 -63.9373 -145.677 -31.3269 -215.692 106.254 -157.137 -266.831 -118.931 -135.117 PRESSAVG: 81520 -129.248 64.357 0.893408 -15.365 164.859 -180.837 -8.33341 -142.476 -126.984 GPRESSAVG: 81520 -135.104 66.731 1.11648 -14.1532 170.488 -186.559 6.84343 -142.972 -127.498 TIMING: 81520 CPU: 255.879, 0.00310419/step Wall: 255.879, 0.00310418/step, 0.360844 hours remaining, 234.285156 MB of memory in use. ENERGY: 81520 4020.4616 20638.6701 15049.7870 278.9682 -202306.3407 2888.1601 119.2878 0.0000 52069.5424 -107241.4635 299.2444 -159311.0059 -106897.2861 300.3713 -57.1951 -30.9336 768111.1981 -30.4577 -30.7048 PRESSURE: 81560 235.676 -138.883 -62.5122 -192.402 55.4916 307.377 -77.8665 345.296 -641.953 GPRESSURE: 81560 233.744 -199.825 -52.3314 -167.077 56.3468 246.313 -14.0114 437.479 -555.845 PRESSAVG: 81560 7.78923 3.76768 14.5205 -46.3256 76.5086 -16.8944 -24.1411 42.6896 -6.30948 GPRESSAVG: 81560 6.56395 -2.56084 15.5444 -43.755 75.2268 -15.58 -28.7403 44.9772 -4.13362 TIMING: 81560 CPU: 256.003, 0.00310273/step Wall: 256.003, 0.00310274/step, 0.360641 hours remaining, 234.285156 MB of memory in use. ENERGY: 81560 4040.7091 20673.4700 15039.0632 247.8380 -202594.1424 2806.3136 117.9229 0.0000 52441.1641 -107227.6614 301.3801 -159668.8256 -106867.1884 301.0982 -116.9286 -88.5848 766831.4257 25.9961 25.8857 PRESSURE: 81600 169.922 -97.4926 80.3631 -136.061 178.183 221.636 46.8735 173.542 355.882 GPRESSURE: 81600 39.5251 -89.3101 95.6805 -78.7622 381.4 279.445 29.205 212.85 360.504 PRESSAVG: 81600 11.4284 -99.4033 34.7945 -152.253 7.64433 138.127 11.8825 121.029 58.7241 GPRESSAVG: 81600 14.3013 -96.2489 33.3967 -155.905 7.66339 135.968 13.5552 117.243 56.1783 TIMING: 81600 CPU: 256.127, 0.00309316/step Wall: 256.127, 0.00309316/step, 0.359493 hours remaining, 234.285156 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: 81600 4129.8404 20518.3848 14988.2871 252.1631 -202778.9594 3084.2302 128.1526 0.0000 52371.9998 -107305.9012 300.9826 -159677.9011 -106942.8982 300.9883 234.6621 260.4764 766283.6882 25.9323 26.0477 PRESSURE: 81640 -56.0355 4.40003 237.274 -0.115822 25.7782 32.2504 146.024 36.4188 35.0474 GPRESSURE: 81640 3.6824 -48.676 201.76 -101.498 32.9317 5.51894 99.6667 169.785 45.197 PRESSAVG: 81640 -60.6694 -63.3539 81.7826 -77.4924 87.7659 35.4146 19.7782 15.0965 -48.8381 GPRESSAVG: 81640 -62.1502 -62.4787 70.0149 -80.5675 87.5776 37.9178 19.6715 17.6414 -47.5225 TIMING: 81640 CPU: 256.251, 0.00311033/step Wall: 256.251, 0.00311032/step, 0.361454 hours remaining, 234.285156 MB of memory in use. ENERGY: 81640 3968.5699 20815.2184 14965.4250 266.2420 -202554.1996 2902.5000 121.1629 0.0000 52191.4221 -107323.6592 299.9448 -159515.0813 -106956.4197 300.9133 1.5967 27.2704 768219.3394 -7.2472 -7.3650 PRESSURE: 81680 -42.4961 66.0983 -28.2947 61.0821 -188.797 -73.8953 -73.8043 -49.9351 -262.635 GPRESSURE: 81680 -86.6356 -47.3968 63.3201 145.299 -160.129 -152.568 71.8609 -121.545 -168.294 PRESSAVG: 81680 81.063 83.4568 -48.1849 76.1687 19.2573 -48.8735 -125.972 -27.9032 -18.0597 GPRESSAVG: 81680 85.3319 79.6998 -31.4527 77.9167 14.0815 -57.3542 -117.442 -32.5224 -17.7608 TIMING: 81680 CPU: 256.375, 0.00308888/step Wall: 256.375, 0.00308888/step, 0.358928 hours remaining, 234.285156 MB of memory in use. ENERGY: 81680 4005.0405 20684.0979 15016.9269 251.7197 -202666.5937 2953.8739 112.4803 0.0000 52213.7799 -107428.6747 300.0733 -159642.4545 -107066.9810 301.2697 -164.6427 -138.3530 767647.2119 27.4202 27.2175 PRESSURE: 81720 -405.261 -137.566 -142.65 -141.666 -595.146 12.0474 -152.026 23.8923 -166.962 GPRESSURE: 81720 -358.979 -216.056 -180.345 -49.1785 -584.73 -8.77251 -71.1826 84.9204 -147.446 PRESSAVG: 81720 -5.0425 62.0833 42.3886 66.7972 -12.5697 -22.7453 14.2249 11.2362 -59.4032 GPRESSAVG: 81720 -13.8122 64.4872 34.6017 69.1854 -4.15079 -14.8969 10.6565 3.00432 -57.239 TIMING: 81720 CPU: 256.498, 0.00309305/step Wall: 256.498, 0.00309305/step, 0.359378 hours remaining, 234.285156 MB of memory in use. ENERGY: 81720 3983.4120 20743.8572 14985.8008 259.7121 -202587.0859 2693.7058 117.6912 0.0000 52507.7567 -107295.1501 301.7628 -159802.9068 -106934.1287 301.2899 -389.1230 -363.7184 768547.3544 -25.6718 -25.0673 PRESSURE: 81760 -191.36 44.0471 13.0324 20.4225 -187.257 -26.0281 4.33811 -55.8646 -107.767 GPRESSURE: 81760 -168.289 7.72586 -66.7115 -42.9277 -157.275 3.49434 23.2341 -16.3933 -78.9583 PRESSAVG: 81760 1.02196 -52.0697 -103.837 -70.3635 -83.0715 -14.4241 -111.199 -20.9193 -2.1847 GPRESSAVG: 81760 12.7641 -54.7904 -104.693 -66.2839 -89.3812 -12.3209 -117.921 -3.65078 -8.87982 TIMING: 81760 CPU: 256.621, 0.00307665/step Wall: 256.621, 0.00307665/step, 0.357438 hours remaining, 234.285156 MB of memory in use. ENERGY: 81760 4038.3960 20750.1483 14974.8344 251.9458 -202500.4579 2772.7434 106.8248 0.0000 52402.9866 -107202.5784 301.1607 -159605.5651 -106837.7763 301.6995 -162.1282 -134.8406 768113.3347 -28.0781 -28.4990 PRESSURE: 81800 54.4103 89.9927 323.877 57.424 108.543 100.833 252.304 30.3355 170.86 GPRESSURE: 81800 83.8718 78.1138 326.563 26.3909 162.628 103.58 175.488 -47.8599 159.766 PRESSAVG: 81800 26.92 25.673 -14.803 1.26182 -29.5268 -10.4115 -44.9842 -62.8272 41.6935 GPRESSAVG: 81800 19.4078 33.2834 -11.9833 -17.6329 -25.6636 -11.0705 -45.3524 -76.462 44.8079 TIMING: 81800 CPU: 256.745, 0.00307911/step Wall: 256.745, 0.00307911/step, 0.35769 hours remaining, 234.285156 MB of memory in use. ENERGY: 81800 4056.8481 20679.5246 15038.4722 242.9907 -202585.1811 2955.0154 101.6865 0.0000 52344.9001 -107165.7436 300.8269 -159510.6437 -106799.2438 300.9459 111.2713 135.4219 767243.0132 13.0289 12.8507 PRESSURE: 81840 258.812 220.632 31.5965 243.715 392.019 -63.6446 -70.1682 -120.688 297.272 GPRESSURE: 81840 315.925 182.379 60.05 190.982 359.168 -110.646 -5.77282 -106.273 346.05 PRESSAVG: 81840 4.68474 -9.5724 81.4228 -24.4218 117.157 89.8082 -18.8581 14.2988 25.8521 GPRESSAVG: 81840 8.08505 -10.773 78.4901 -17.773 111.467 86.2197 -12.1773 23.343 27.4736 TIMING: 81840 CPU: 256.868, 0.00308884/step Wall: 256.868, 0.00308884/step, 0.358786 hours remaining, 234.285156 MB of memory in use. ENERGY: 81840 3976.8115 20632.7306 14984.3503 219.5356 -202938.6352 3243.8064 111.1866 0.0000 52546.9381 -107223.2763 301.9880 -159770.2143 -106860.5955 301.5421 316.0343 340.3806 765888.5726 49.2314 49.0086 PRESSURE: 81880 136.542 5.72832 232.334 35.1534 332.336 271.603 121.574 256.413 82.3863 GPRESSURE: 81880 66.6686 3.5927 270.344 66.498 396.028 255.532 90.8579 211.76 164.539 PRESSAVG: 81880 -47.6821 -5.71893 156.042 31.3508 128.362 85.4925 50.5615 47.6361 7.48732 GPRESSAVG: 81880 -49.0193 -16.733 159.17 41.3158 131.364 91.221 49.4421 39.5443 7.07228 TIMING: 81880 CPU: 256.991, 0.00307366/step Wall: 256.991, 0.00307366/step, 0.356988 hours remaining, 234.285156 MB of memory in use. ENERGY: 81880 4055.7000 20637.8056 15061.1892 260.9996 -202680.2966 3022.4929 111.4553 0.0000 52438.7994 -107091.8545 301.3665 -159530.6539 -106732.0794 301.3641 183.7549 209.0783 767678.3501 29.3892 29.8058 PRESSURE: 81920 161.52 -141.76 -84.5004 -142.246 156.163 -110.535 -111.842 -130.386 461.228 GPRESSURE: 81920 171.526 -63.6955 -152.614 -173.649 208.98 -101.542 -25.2492 -197.06 475.178 PRESSAVG: 81920 -114.682 -39.765 113.648 -25.8481 47.76 6.66871 36.1686 -5.81 13.7716 GPRESSAVG: 81920 -112.941 -33.2604 109.704 -33.9576 49.3335 5.81106 32.747 0.540439 9.29685 TIMING: 81920 CPU: 257.114, 0.00308596/step Wall: 257.114, 0.00308596/step, 0.358383 hours remaining, 234.285156 MB of memory in use. ENERGY: 81920 4039.8853 20623.6146 14963.1166 221.5189 -202478.7082 3104.7990 104.4561 0.0000 52197.2780 -107224.0398 299.9785 -159421.3178 -106871.6463 300.6583 259.6370 285.2280 768353.2208 -17.7168 -18.1037 PRESSURE: 81960 51.1794 -2.34956 -87.1201 -18.3492 190.883 187.755 -75.5623 150.246 121.93 GPRESSURE: 81960 99.9143 94.1341 -81.1782 1.9811 192.124 37.5582 -59.2273 266.437 151.97 PRESSAVG: 81960 1.14681 39.7642 -7.88488 31.5217 -57.2355 -1.06797 -0.835117 -20.3385 2.98571 GPRESSAVG: 81960 -1.08061 35.6777 -0.505421 41.7777 -58.1525 -5.95574 0.654315 -21.2355 6.04995 TIMING: 81960 CPU: 257.238, 0.00308282/step Wall: 257.238, 0.00308282/step, 0.357983 hours remaining, 234.285156 MB of memory in use. ENERGY: 81960 4011.5666 20565.3517 14992.3957 255.9299 -202661.4078 3156.1725 101.9918 0.0000 52262.4087 -107315.5911 300.3528 -159577.9998 -106951.3795 300.6936 121.3306 148.0029 767819.3544 -17.7010 -17.7277 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 -112.622 52.5428 -18.6998 22.8039 -42.0199 -150.826 -43.4015 -150.994 -238.658 GPRESSURE: 82000 -74.5057 12.7731 16.585 30.0287 -68.026 -246.636 -64.7954 -53.7764 -164.637 PRESSAVG: 82000 -110.536 27.3182 -79.7467 -3.7674 87.8213 69.0662 -89.0377 46.311 -1.46556 GPRESSAVG: 82000 -107.284 29.0312 -81.0338 -13.8895 90.9189 75.7192 -91.9396 46.9988 -8.3833 TIMING: 82000 CPU: 257.401, 0.0040682/step Wall: 257.401, 0.0040682/step, 0.472363 hours remaining, 234.285156 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: 82000 4015.6368 20620.3219 15025.0080 242.9936 -202546.1789 3013.5143 110.6223 0.0000 52139.9819 -107378.1000 299.6492 -159518.0819 -107014.1353 299.9671 -131.1002 -102.3895 768997.6354 -8.0602 -8.2495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 PRESSURE: 82040 21.5665 77.9713 223.504 81.14 -224.949 -15.287 146.472 13.1781 -179.347 GPRESSURE: 82040 50.3512 109.009 237.791 140.753 -191.121 74.6803 11.1887 -136.046 -166.633 PRESSAVG: 82040 62.8911 100.07 135.073 91.6086 -42.243 95.8788 81.8814 109.704 12.7163 GPRESSAVG: 82040 60.1835 98.0152 123.954 97.5579 -45.2861 87.7807 87.2376 107.761 19.9291 TIMING: 82040 CPU: 257.526, 0.00312959/step Wall: 257.526, 0.00312958/step, 0.363345 hours remaining, 234.285156 MB of memory in use. ENERGY: 82040 3973.2041 20646.5544 14918.2471 249.0188 -202435.7793 2919.5310 106.2495 0.0000 52133.6845 -107489.2898 299.6130 -159622.9744 -107126.7929 300.2208 -127.5764 -102.4675 767800.4619 11.1215 11.6088 PRESSURE: 82080 -212.067 -236.273 322.195 -225.499 -110.92 -193.326 203.282 -104.091 -279.394 GPRESSURE: 82080 -221.004 -232.759 303.914 -192.345 -42.1684 -137.104 180.47 -106.117 -249.072 PRESSAVG: 82080 -47.529 -52.3453 77.6144 -49.2987 -36.877 -40.4489 -15.0085 17.1157 55.9185 GPRESSAVG: 82080 -50.3518 -50.8184 85.9414 -49.1836 -32.6372 -34.7095 -17.0904 18.9462 53.5696 TIMING: 82080 CPU: 257.648, 0.00305429/step Wall: 257.648, 0.00305429/step, 0.354569 hours remaining, 234.285156 MB of memory in use. ENERGY: 82080 3947.5527 20467.0273 14969.5547 262.6508 -202667.5271 3015.1424 111.5314 0.0000 52322.0927 -107571.9751 300.6958 -159894.0678 -107197.8181 300.1710 -200.7936 -170.7479 767389.1471 -9.4958 -9.8065 PRESSURE: 82120 -403.675 5.72439 -56.0349 35.7746 -271.275 -10.341 -177.478 53.0184 -180.684 GPRESSURE: 82120 -394.515 -16.12 -102.627 -15.9792 -207.537 -77.2701 25.5395 -95.6464 -191.331 PRESSAVG: 82120 86.6032 -83.5016 97.7149 -63.9117 -59.9415 -70.2071 -34.5538 7.51974 34.9527 GPRESSAVG: 82120 94.7761 -90.0604 93.4011 -66.9212 -65.9826 -71.6055 -36.2522 7.43966 32.1439 TIMING: 82120 CPU: 257.77, 0.00305517/step Wall: 257.77, 0.00305517/step, 0.354637 hours remaining, 234.285156 MB of memory in use. ENERGY: 82120 4040.9653 20656.5114 14981.2147 256.6384 -202743.8155 2967.3548 109.3670 0.0000 52080.0484 -107651.7155 299.3048 -159731.7639 -107293.2764 300.0039 -285.2112 -264.4611 767629.4547 20.5382 20.3125 PRESSURE: 82160 -127.23 -17.2685 -36.9398 1.41392 -344.762 -146.084 -79.0609 -80.2023 -72.5611 GPRESSURE: 82160 -62.2985 -3.39686 6.07844 13.6305 -288.339 -181.251 -71.9257 -17.2736 -124.557 PRESSAVG: 82160 13.1975 20.3848 130.347 42.8727 -91.2746 80.8535 50.281 137.911 -19.0983 GPRESSAVG: 82160 10.5364 41.6762 128.923 41.2647 -91.7569 84.1965 61.4884 137.224 -16.7479 TIMING: 82160 CPU: 257.893, 0.00306984/step Wall: 257.893, 0.00306984/step, 0.356306 hours remaining, 234.285156 MB of memory in use. ENERGY: 82160 4021.0097 20678.3893 14981.1545 267.4211 -202479.3762 2585.7978 111.3703 0.0000 52096.1526 -107738.0809 299.3973 -159834.2335 -107378.4185 299.4930 -181.5175 -158.3984 768181.7486 -32.3918 -32.6561 PRESSURE: 82200 -356.737 -111.353 -36.4789 -82.7745 171.938 -110.234 3.83052 3.55143 118.196 GPRESSURE: 82200 -358.119 -25.5129 -90.1457 -116.195 162.852 -179.487 -129.387 11.2079 215.953 PRESSAVG: 82200 4.15484 52.746 -30.9063 78.5155 -63.2199 -62.5182 -32.0982 25.6352 -17.8241 GPRESSAVG: 82200 -2.08691 40.1686 -32.5911 76.5615 -59.5921 -61.2167 -38.4262 33.5225 -14.6374 TIMING: 82200 CPU: 258.017, 0.00309971/step Wall: 258.017, 0.00309971/step, 0.359739 hours remaining, 234.285156 MB of memory in use. ENERGY: 82200 4042.6228 20600.0431 14984.1014 254.5840 -202717.5272 3003.5363 109.5270 0.0000 51929.7936 -107793.3191 298.4412 -159723.1127 -107422.3431 299.4828 -22.2011 6.8951 767706.7811 -25.6297 -25.4388 PRESSURE: 82240 136.504 -85.9497 15.8024 -63.7885 -366.344 7.99476 93.2433 61.247 -253.921 GPRESSURE: 82240 189.324 -111.77 23.7081 -12.1021 -261.957 14.9036 50.7462 78.9316 -332.243 PRESSAVG: 82240 99.8161 -48.6481 -57.6943 -19.1457 17.3174 -51.2185 5.02668 34.2494 -5.40677 GPRESSAVG: 82240 98.5279 -49.1281 -51.6835 -14.9157 14.6938 -57.99 -1.12088 34.4753 -2.66447 TIMING: 82240 CPU: 258.14, 0.00307565/step Wall: 258.14, 0.00307565/step, 0.356912 hours remaining, 234.285156 MB of memory in use. ENERGY: 82240 3998.4207 20566.1284 15002.0808 250.3521 -202888.2995 2867.1492 109.2524 0.0000 52245.9627 -107848.9532 300.2583 -160094.9159 -107486.4357 299.9986 -161.2537 -134.9586 767580.4351 37.2423 36.8524 PRESSURE: 82280 -70.9997 -52.3894 -299.835 -60.5165 -133.929 -302.252 -200.825 -238.911 -384.791 GPRESSURE: 82280 -36.2291 -102.032 -349.213 -16.3922 -75.6097 -129.604 -51.5898 -283.408 -387.498 PRESSAVG: 82280 -32.3817 -19.0344 -189.529 -7.353 -13.4936 -138.767 -107.644 -66.8397 -93.1394 GPRESSAVG: 82280 -27.4832 -18.1649 -188.03 -12.3213 -6.50427 -136.707 -107.047 -60.1755 -102.792 TIMING: 82280 CPU: 258.263, 0.00308705/step Wall: 258.263, 0.00308705/step, 0.358201 hours remaining, 234.285156 MB of memory in use. ENERGY: 82280 4012.6554 20516.6457 14955.7775 263.7093 -202584.4293 2676.0673 112.9712 0.0000 52164.1235 -107882.4794 299.7879 -160046.6029 -107522.0806 299.6860 -196.5733 -166.4457 767441.9912 -46.3382 -45.5932 PRESSURE: 82320 -172.678 -86.2621 -34.4198 -151.787 -214.402 34.3656 49.2494 74.394 -10.7193 GPRESSURE: 82320 -149.153 57.3175 -63.2687 -126.928 -228.423 38.124 138.915 -24.8904 36.1231 PRESSAVG: 82320 15.4855 -14.0544 -45.7877 -55.6824 23.6655 -120.115 49.0584 -70.6883 -10.8499 GPRESSAVG: 82320 16.3623 -11.8134 -44.3806 -51.8137 12.6193 -126.238 56.4407 -81.7648 -3.98882 TIMING: 82320 CPU: 258.388, 0.00310397/step Wall: 258.388, 0.00310397/step, 0.360129 hours remaining, 234.285156 MB of memory in use. ENERGY: 82320 3983.7477 20656.5762 15047.8334 226.6822 -202802.8768 2833.8533 105.3912 0.0000 52035.1982 -107913.5946 299.0470 -159948.7927 -107554.2527 299.0620 -132.5997 -113.8176 766847.4543 9.4337 8.3309 PRESSURE: 82360 -41.9117 -9.68758 -292.296 -94.6914 189.23 -29.1661 -281.057 -23.1509 479.215 GPRESSURE: 82360 26.0975 63.1993 -298.389 -122.676 229.936 -100.255 -151.901 -35.5724 479.301 PRESSAVG: 82360 40.7462 -43.382 -8.34145 -121.242 -24.9866 24.1691 47.6154 49.2837 70.3178 GPRESSAVG: 82360 39.8907 -43.288 -17.4104 -131.464 -24.2358 27.6088 38.3759 52.4615 72.1945 TIMING: 82360 CPU: 258.512, 0.00311128/step Wall: 258.512, 0.00311128/step, 0.360943 hours remaining, 234.285156 MB of memory in use. ENERGY: 82360 3965.0444 20410.8167 14963.0737 250.7612 -203196.0851 3220.7102 96.9712 0.0000 52295.6918 -107993.0159 300.5441 -160288.7077 -107617.0081 299.6108 208.8445 245.1116 765188.4294 28.6925 29.2831 PRESSURE: 82400 152.974 -98.921 276.67 -179.702 36.053 243.386 193.637 247.521 137.141 GPRESSURE: 82400 204.854 -97.1676 292.213 -179.54 6.02489 239.705 105.953 257.142 189.765 PRESSAVG: 82400 51.3394 -54.1672 -27.6427 -139.747 57.9587 42.9823 -73.4604 42.7825 -21.3944 GPRESSAVG: 82400 48.445 -51.9513 -23.9233 -138.077 61.4893 39.8417 -68.0466 46.0886 -21.909 TIMING: 82400 CPU: 258.636, 0.00309641/step Wall: 258.636, 0.00309642/step, 0.359184 hours remaining, 234.285156 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: 82400 3964.4057 20355.0426 14913.0483 269.1307 -202967.8401 3053.7506 108.1649 0.0000 52227.1041 -108077.1933 300.1499 -160304.2973 -107701.5897 299.6632 108.7228 133.5480 765119.7186 29.3012 29.3418 PRESSURE: 82440 179.773 -169.998 78.9131 -181.5 -55.6619 -128.254 -35.9253 -106.897 309.169 GPRESSURE: 82440 174.661 -236.149 125.844 -146.432 29.5598 -63.2137 -17.5001 -50.4612 313.118 PRESSAVG: 82440 -60.4585 -118.056 78.904 -165.487 -59.1175 -8.74896 -24.2188 2.71311 -48.9142 GPRESSAVG: 82440 -55.2767 -131.202 80.3115 -155.519 -58.6708 -6.33029 -26.6882 -9.97272 -57.0236 TIMING: 82440 CPU: 258.76, 0.00309704/step Wall: 258.76, 0.00309704/step, 0.359222 hours remaining, 234.285156 MB of memory in use. ENERGY: 82440 4022.2278 20529.9325 14927.8347 260.8820 -203027.2185 3138.7485 112.8273 0.0000 52070.5586 -107964.2072 299.2502 -160034.7658 -107610.0590 299.4009 144.4268 172.4462 765095.2455 -56.1634 -56.9904 PRESSURE: 82480 212.688 -3.8081 208.569 17.4723 294.457 -90.7982 123.512 3.76525 -215.398 GPRESSURE: 82480 145.69 2.47999 240.794 27.3144 330.325 -121.923 152.243 -29.5591 -116.579 PRESSAVG: 82480 21.3211 -138.643 171.453 -129.322 105.326 -76.528 64.3924 -13.9321 -24.6454 GPRESSAVG: 82480 19.3008 -135.342 168.838 -122.019 105.398 -80.3722 67.7961 -7.42836 -20.8078 TIMING: 82480 CPU: 258.883, 0.00307729/step Wall: 258.883, 0.00307729/step, 0.356897 hours remaining, 234.285156 MB of memory in use. ENERGY: 82480 4005.6584 20625.2415 14905.5508 240.2538 -203374.3431 3388.9803 120.5369 0.0000 52107.0519 -107981.0695 299.4599 -160088.1214 -107616.9406 300.2530 97.2489 119.8117 765036.0880 34.0007 34.6303 PRESSURE: 82520 -342.563 -156.721 135.768 -137.016 -155.562 -40.2321 153.788 37.1186 -329.67 GPRESSURE: 82520 -266.774 -132.099 88.4638 -84.5759 -99.9824 53.5903 141.968 -128.742 -386.365 PRESSAVG: 82520 74.0193 31.6388 131.233 55.1767 -18.2483 -49.6509 97.4236 36.8271 56.5138 GPRESSAVG: 82520 72.7776 36.4233 132.747 34.3696 -15.1594 -36.8233 93.6391 32.3332 53.2173 TIMING: 82520 CPU: 259.006, 0.00307121/step Wall: 259.006, 0.00307121/step, 0.356159 hours remaining, 234.285156 MB of memory in use. ENERGY: 82520 3925.5728 20656.7674 14921.4392 259.8582 -203069.8017 3081.7762 118.9495 0.0000 52059.6408 -108045.7977 299.1875 -160105.4385 -107687.9076 299.8278 -275.9319 -251.0407 764759.2272 37.4283 36.9452 PRESSURE: 82560 -209.384 -115.011 -179.864 -106.165 -157.594 -281.739 -134.481 -225.197 398.669 GPRESSURE: 82560 -147.626 -86.8271 -123.497 -13.8894 -196.805 -244.537 -186.957 -213.855 467.251 PRESSAVG: 82560 49.6041 -1.54557 77.0238 10.4166 -88.597 -61.7469 117.95 8.0578 4.3049 GPRESSAVG: 82560 49.4685 0.193652 79.9609 23.8614 -93.4929 -57.9516 125.217 1.26184 9.30951 TIMING: 82560 CPU: 259.13, 0.00309812/step Wall: 259.13, 0.00309812/step, 0.359244 hours remaining, 234.285156 MB of memory in use. ENERGY: 82560 4030.4440 20489.3159 14954.0423 271.9706 -202601.6544 2939.1536 120.2485 0.0000 51734.2660 -108062.2134 297.3175 -159796.4794 -107712.2152 298.4439 10.5637 40.9399 765313.9063 -11.5627 -11.5716 PRESSURE: 82600 -135.179 97.7732 47.858 96.3868 192.316 243.722 98.6801 266.292 254.927 GPRESSURE: 82600 -71.3808 83.8618 48.8401 122.654 197.268 265.717 168.967 267.727 246.724 PRESSAVG: 82600 1.53755 18.2428 -82.5392 20.0036 -42.493 -34.229 -34.3258 11.7165 66.8419 GPRESSAVG: 82600 -2.00923 15.2996 -81.1597 12.4405 -44.3883 -39.7651 -43.0777 16.4264 72.343 TIMING: 82600 CPU: 259.253, 0.00308295/step Wall: 259.253, 0.00308295/step, 0.357451 hours remaining, 234.285156 MB of memory in use. ENERGY: 82600 3978.5260 20625.1021 14852.5484 246.3357 -202788.2126 2893.0507 107.9501 0.0000 51952.4973 -108132.2023 298.5717 -160084.6996 -107778.6166 299.1225 104.0214 124.2038 765234.4668 8.6288 8.6485 PRESSURE: 82640 -327.608 -218.278 -118.356 -212.614 -37.053 100.258 -92.7502 49.8452 -254.928 GPRESSURE: 82640 -252.842 -115.838 -239.201 -240.819 57.7777 123.541 4.17916 83.7538 -352.554 PRESSAVG: 82640 -112.824 -30.6772 -4.57444 -23.4282 -8.77726 147.578 29.5261 131.163 12.0819 GPRESSAVG: 82640 -110.622 -31.9929 -11.3869 -14.5309 -1.42749 146.927 31.2983 138.298 3.37966 TIMING: 82640 CPU: 259.376, 0.00308945/step Wall: 259.376, 0.00308945/step, 0.35817 hours remaining, 234.285156 MB of memory in use. ENERGY: 82640 4037.2665 20526.6609 14929.0908 260.4534 -202655.7002 2603.3387 104.6780 0.0000 52031.5913 -108162.6206 299.0263 -160194.2119 -107807.7687 299.0194 -206.5296 -182.5393 765428.0521 -36.5064 -36.2234 PRESSURE: 82680 -176.602 -165.392 68.4342 -158.851 -174.247 122.029 30.8486 31.7743 14.0992 GPRESSURE: 82680 -79.8083 -233.178 14.7176 -278.665 -218.045 62.326 38.5286 134.322 41.3331 PRESSAVG: 82680 -4.22311 -137.142 -20.946 -127.455 130.65 -12.9118 -28.1668 -84.3296 -32.1409 GPRESSAVG: 82680 -1.57604 -126.437 -22.1752 -141.016 122.522 -18.5381 -22.5273 -75.6454 -28.5028 TIMING: 82680 CPU: 259.499, 0.00307493/step Wall: 259.499, 0.00307493/step, 0.356453 hours remaining, 234.285156 MB of memory in use. ENERGY: 82680 4051.3692 20607.4765 14884.4170 252.2879 -203031.7203 2930.5821 121.7755 0.0000 51934.7371 -108249.0750 298.4696 -160183.8121 -107886.7579 299.2667 -112.2499 -85.5068 765423.9842 31.4286 30.8143 PRESSURE: 82720 -15.3325 9.70723 -118.949 2.89661 -324.338 214.485 -120.387 53.6725 -402.074 GPRESSURE: 82720 -88.2738 9.91427 -37.6878 103.998 -202.963 198.258 -60.8299 17.956 -333.56 PRESSAVG: 82720 -24.1359 -19.5788 50.1187 -22.2663 40.8432 124.65 16.7092 -3.63455 -6.33071 GPRESSAVG: 82720 -31.312 -23.8259 56.4784 -16.4332 48.2221 124.881 17.7585 -10.3358 -6.9578 TIMING: 82720 CPU: 259.622, 0.00307487/step Wall: 259.622, 0.00307487/step, 0.356412 hours remaining, 234.285156 MB of memory in use. ENERGY: 82720 3958.4526 20425.4575 14950.3811 239.4058 -203206.1583 3137.4776 125.2088 0.0000 52068.1173 -108301.6576 299.2362 -160369.7749 -107929.2045 299.1854 -247.2480 -208.2656 765123.1982 3.4589 3.3175 PRESSURE: 82760 -180.797 -88.4306 148.817 -79.9313 -174.444 117.617 130.252 -17.4766 -293.312 GPRESSURE: 82760 -41.247 -244.618 43.3198 -22.1672 -217.167 154.197 80.5807 -31.5495 -325.188 PRESSAVG: 82760 120.957 67.7572 17.8898 60.9813 -25.4116 134.8 15.0813 -12.8891 -6.88735 GPRESSAVG: 82760 128.093 55.7099 23.7693 68.4377 -32.1006 137.518 3.00623 -13.0198 -8.46373 TIMING: 82760 CPU: 259.746, 0.00310037/step Wall: 259.746, 0.00310037/step, 0.359332 hours remaining, 234.285156 MB of memory in use. ENERGY: 82760 3970.9753 20397.5042 14964.7434 242.4213 -202959.6695 2865.7425 120.0703 0.0000 52054.6499 -108343.5626 299.1588 -160398.2125 -107972.4785 298.7231 -216.1842 -194.5342 766078.3620 29.5528 29.1761 PRESSURE: 82800 233.265 117.558 282.103 124.679 -323.254 59.9397 224.328 -86.6912 -114.449 GPRESSURE: 82800 216.122 185.594 262.691 124.294 -233.84 21.0204 264.979 -65.1628 -78.2133 PRESSAVG: 82800 75.0064 -41.3164 149.653 -23.909 -149.338 80.1097 104.371 -55.5946 -35.2782 GPRESSAVG: 82800 74.3441 -35.1449 135.583 -32.9425 -149.891 82.9172 117.74 -63.0574 -33.8215 TIMING: 82800 CPU: 259.871, 0.00310017/step Wall: 259.871, 0.00310016/step, 0.359275 hours remaining, 234.285156 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: 82800 3953.8163 20457.2071 14931.1467 253.6114 -203284.9008 3069.3606 118.0285 0.0000 52201.3802 -108300.3501 300.0020 -160501.7303 -107936.7206 298.6573 -68.1463 -31.9769 765070.9164 -36.5365 -36.4560 PRESSURE: 82840 224.834 -198.672 36.1946 -200.865 -27.2368 315.628 -59.9074 214.084 -175.262 GPRESSURE: 82840 242.478 -225.592 71.605 -278.087 -52.2294 396.498 -86.4704 158.967 -97.7231 PRESSAVG: 82840 77.036 39.0513 95.9605 39.0731 -106.11 120.8 16.0619 -16.627 -61.2774 GPRESSAVG: 82840 74.4361 43.4356 107.911 45.1507 -103.001 118.73 6.79851 -17.0024 -62.1034 TIMING: 82840 CPU: 259.994, 0.00309813/step Wall: 259.994, 0.00309813/step, 0.359005 hours remaining, 234.285156 MB of memory in use. ENERGY: 82840 4026.3547 20410.0647 15015.4847 235.4654 -202924.6434 2805.5829 117.4736 0.0000 52102.6090 -108211.6084 299.4344 -160314.2174 -107843.0518 299.6507 7.4448 30.8419 765824.2585 -30.1170 -30.2228 PRESSURE: 82880 -140.711 -33.9522 128.219 -68.4887 -221.753 122.202 79.2393 14.2228 301.597 GPRESSURE: 82880 -100.073 -61.2674 138.157 81.685 -167.712 96.878 -1.2532 149.147 278.552 PRESSAVG: 82880 71.2632 -54.2555 45.0262 -75.2247 0.759898 125.084 -22.6408 26.9471 90.185 GPRESSAVG: 82880 75.426 -57.7628 42.387 -78.6742 -3.06227 125.144 -30.2393 39.0327 88.0163 TIMING: 82880 CPU: 260.118, 0.00309719/step Wall: 260.118, 0.00309719/step, 0.358861 hours remaining, 234.285156 MB of memory in use. ENERGY: 82880 4054.3925 20514.5411 14916.2982 250.5509 -203399.8934 3238.0703 107.2811 0.0000 52024.3073 -108294.4520 298.9844 -160318.7593 -107929.7489 299.1663 -20.2892 3.5890 764351.4294 54.0694 53.4600 PRESSURE: 82920 70.188 46.2685 37.413 39.0489 331.44 33.371 -43.2542 41.9627 122.904 GPRESSURE: 82920 138.636 20.7208 62.7577 39.4711 340.953 -35.9501 -40.9592 -49.2418 133.187 PRESSAVG: 82920 10.4652 2.98418 128.794 -27.9068 102.158 169.04 69.3827 105.693 33.5472 GPRESSAVG: 82920 6.12334 10.1734 125.79 -25.3331 103.551 168.915 76.7844 91.5018 37.3529 TIMING: 82920 CPU: 260.242, 0.00308755/step Wall: 260.242, 0.00308755/step, 0.35771 hours remaining, 234.285156 MB of memory in use. ENERGY: 82920 3935.7392 20559.2812 14932.8520 247.2752 -203446.7424 3290.5324 110.0720 0.0000 51966.0643 -108404.9261 298.6497 -160370.9904 -108036.8043 299.2070 174.8441 204.2586 764350.0610 48.7234 49.0089 PRESSURE: 82960 -6.31876 -101.254 -218.394 -44.0027 76.4154 -38.0326 -296.227 -1.19955 47.6584 GPRESSURE: 82960 -30.1561 -80.7349 -192.977 -133.848 85.1429 86.0773 -208.659 -26.5394 139.446 PRESSAVG: 82960 -47.7406 -57.1477 36.2059 -18.7326 -67.9304 27.7589 -52.2242 56.5898 -24.8449 GPRESSAVG: 82960 -47.7771 -65.1637 38.3474 -10.331 -63.6608 31.6058 -48.644 62.3893 -28.0098 TIMING: 82960 CPU: 260.364, 0.0030644/step Wall: 260.364, 0.0030644/step, 0.354994 hours remaining, 234.285156 MB of memory in use. ENERGY: 82960 4005.2232 20481.5522 14948.0986 243.0136 -203197.8684 3238.1750 109.3589 0.0000 51689.3735 -108483.0735 297.0595 -160172.4470 -108125.0814 298.3780 39.2517 64.8108 764906.8145 -46.8386 -46.4825 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: 83000 -106.896 -8.97595 495.085 40.5559 91.8857 -100.505 428.177 11.6207 253.132 GPRESSURE: 83000 -118.234 84.0239 430.115 75.0819 178.302 -128.688 382.62 93.6977 273.837 PRESSAVG: 83000 -106.614 -71.5483 46.2796 -17.8888 -0.841926 33.7669 -12.9725 95.1936 -10.4609 GPRESSAVG: 83000 -108.111 -68.4792 44.8427 -23.7945 5.14349 27.4738 -21.1327 95.1596 -13.5362 TIMING: 83000 CPU: 260.537, 0.00432328/step Wall: 260.537, 0.00432328/step, 0.50078 hours remaining, 234.285156 MB of memory in use. ENERGY: 83000 4000.8189 20396.8828 14904.7739 241.7688 -203054.4245 2942.6567 108.1819 0.0000 52001.6223 -108457.7193 298.8540 -160459.3415 -108083.5063 298.2809 79.3738 111.3017 765773.4377 -39.3057 -38.8347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 PRESSURE: 83040 -266.14 -4.4331 46.0772 10.0276 -234.603 -284.512 32.496 -99.7801 221.425 GPRESSURE: 83040 -178.257 1.93476 78.8624 36.8134 -191.404 -299.257 -97.6243 22.7441 157.241 PRESSAVG: 83040 -131.627 6.73271 198.482 48.3685 -47.3739 -118.247 153.347 32.3082 -28.8329 GPRESSAVG: 83040 -127.047 7.37687 197.765 57.8842 -59.3379 -115.92 149.366 37.049 -21.766 TIMING: 83040 CPU: 260.664, 0.00316485/step Wall: 260.664, 0.00316485/step, 0.366559 hours remaining, 234.285156 MB of memory in use. ENERGY: 83040 4008.3084 20383.7030 14945.6921 229.8137 -202773.5258 2758.1183 105.9619 0.0000 51916.6261 -108425.3023 298.3656 -160341.9284 -108056.7905 297.8245 -93.1061 -70.8067 766804.2460 -69.2778 -69.3837 PRESSURE: 83080 28.3845 40.1706 -176.817 -8.52062 -60.7173 -436.927 -148.643 -256.111 -292.573 GPRESSURE: 83080 -4.62927 -14.3869 -250.89 -3.01407 111.194 -419.859 -99.5872 -281.828 -326.574 PRESSAVG: 83080 30.5579 -27.5181 -123.543 -55.5571 -11.4815 -184.1 -104.358 8.7349 -27.2712 GPRESSAVG: 83080 24.5465 -22.7995 -118.629 -71.2484 0.27686 -184.938 -93.7928 7.03734 -30.7593 TIMING: 83080 CPU: 260.788, 0.00310042/step Wall: 260.788, 0.00310042/step, 0.359063 hours remaining, 234.285156 MB of memory in use. ENERGY: 83080 3970.1303 20438.7632 14947.9397 254.8240 -203070.0117 3018.6052 118.0857 0.0000 51854.1714 -108467.4923 298.0066 -160321.6637 -108113.8515 297.7874 -108.3019 -73.3363 765918.1987 -2.7316 -1.9786 PRESSURE: 83120 -124.045 -5.77124 -8.11678 -44.1117 32.6334 -66.4838 22.1391 77.6934 19.2444 GPRESSURE: 83120 -17.6367 -43.4295 -22.0421 -171.235 83.2442 -61.6106 -70.9186 148.79 -64.496 PRESSAVG: 83120 -49.6916 -67.7496 31.3008 -109.535 29.8462 -87.0425 58.4789 85.511 -28.87 GPRESSAVG: 83120 -36.6884 -69.0621 25.9431 -101.445 18.0955 -89.1244 53.7324 81.5192 -29.5345 TIMING: 83120 CPU: 260.911, 0.00307841/step Wall: 260.911, 0.00307841/step, 0.35648 hours remaining, 234.285156 MB of memory in use. ENERGY: 83120 3986.0005 20497.2935 14942.6499 234.7532 -202830.6880 2895.2505 114.5431 0.0000 51727.1028 -108433.0945 297.2764 -160160.1972 -108069.3356 297.3431 -24.0557 0.3705 765317.3192 -16.2385 -16.0425 PRESSURE: 83160 -449.809 -210.616 102.321 -262.189 -510.413 -80.3065 105.737 32.0874 -359.829 GPRESSURE: 83160 -502.141 -65.8272 87.3252 -261.025 -416.864 -106.791 72.981 28.5093 -324.382 PRESSAVG: 83160 1.76986 -73.2184 74.9316 -118.857 33.1286 -99.0883 86.876 15.0732 12.2964 GPRESSAVG: 83160 -6.49132 -80.1449 77.3374 -116.395 42.1289 -97.122 90.7547 12.6373 12.3074 TIMING: 83160 CPU: 261.035, 0.00309081/step Wall: 261.035, 0.00309081/step, 0.357881 hours remaining, 234.285156 MB of memory in use. ENERGY: 83160 4023.7207 20481.1467 14938.9033 249.3028 -202822.8210 2650.0503 117.9142 0.0000 51867.1669 -108494.6159 298.0813 -160361.7829 -108131.4742 297.3479 -440.0171 -414.4624 765375.7871 15.7316 15.9817 PRESSURE: 83200 180.104 -174.871 -6.68026 -215.699 153.942 -26.4865 33.5634 12.8927 -45.5295 GPRESSURE: 83200 198.828 -118.092 -53.679 -204.856 162.28 29.5499 114.352 121.655 -6.45439 PRESSAVG: 83200 -170.585 -55.1006 46.196 -101.457 36.7219 -16.2258 69.5871 61.0875 40.236 GPRESSAVG: 83200 -166.094 -47.6407 51.0591 -101.239 34.7678 -17.8621 67.2362 75.1075 38.0483 TIMING: 83200 CPU: 261.158, 0.00308585/step Wall: 261.158, 0.00308585/step, 0.357273 hours remaining, 234.285156 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: 83200 3962.2473 20543.8168 14984.4020 239.7024 -203150.7720 3044.1825 116.1471 0.0000 51696.3476 -108563.9262 297.0996 -160260.2738 -108206.1902 297.2518 96.1721 118.2177 764619.6763 -31.2089 -31.0926 PRESSURE: 83240 -196.839 -83.0585 87.0734 -149.516 -42.4303 -241.052 144.424 -224.91 -58.1975 GPRESSURE: 83240 -217.33 -132.135 145.869 -165.517 11.6905 -331.759 183.813 -246.352 3.20916 PRESSAVG: 83240 -82.0874 -55.2186 13.2117 -110.788 107.718 34.3355 59.3996 63.3494 -20.5188 GPRESSAVG: 83240 -84.5749 -61.8811 13.4699 -111.724 107.72 34.2133 52.5138 56.255 -19.0077 TIMING: 83240 CPU: 261.281, 0.00307529/step Wall: 261.281, 0.00307529/step, 0.356016 hours remaining, 234.285156 MB of memory in use. ENERGY: 83240 3964.8763 20489.4311 14921.1338 264.8584 -202894.9937 3009.7349 117.2739 0.0000 51585.3713 -108542.3141 296.4618 -160127.6854 -108179.4934 296.9704 -99.1555 -67.4769 765652.0795 1.7039 1.3791 PRESSURE: 83280 -564.856 138.1 -36.8357 94.2777 -112.405 91.9215 -8.94789 110.308 -24.5641 GPRESSURE: 83280 -478.726 173.988 25.266 198.47 -55.1691 179.092 -109.843 84.5705 -68.2621 PRESSAVG: 83280 -134.497 -13.4601 -29.6743 -63.3825 144.069 -4.16191 6.93534 12.0746 39.2579 GPRESSAVG: 83280 -128.215 -20.2709 -29.194 -61.8281 137.73 -2.36828 7.48295 6.20194 40.3765 TIMING: 83280 CPU: 261.405, 0.00310777/step Wall: 261.405, 0.00310777/step, 0.359742 hours remaining, 234.285156 MB of memory in use. ENERGY: 83280 3969.4332 20456.9103 14909.5491 249.2546 -202758.3995 2788.4724 105.0239 0.0000 51632.8989 -108646.8572 296.7350 -160279.7562 -108284.6383 297.3950 -233.9418 -200.7191 766431.0830 16.2767 16.6307 PRESSURE: 83320 -189.906 -52.2085 -116.646 -77.4572 -327.045 -58.7439 -74.7212 -45.2796 73.7568 GPRESSURE: 83320 -104.857 -81.0173 -71.8021 -99.5282 -274.705 -151.695 -99.4722 49.1968 -10.6705 PRESSAVG: 83320 -54.9952 59.0955 -9.91355 15.6739 42.1165 12.3634 19.0227 8.15172 20.7442 GPRESSAVG: 83320 -64.2093 64.0141 -13.2433 12.4156 49.7911 11.9195 29.2361 13.3488 20.5761 TIMING: 83320 CPU: 261.529, 0.00309063/step Wall: 261.529, 0.00309063/step, 0.357723 hours remaining, 234.285156 MB of memory in use. ENERGY: 83320 3949.7156 20583.7101 14893.2713 242.4402 -202984.4888 2956.0478 113.1239 0.0000 51566.1366 -108680.0432 296.3513 -160246.1798 -108328.8317 297.3505 -147.7315 -130.0773 764973.5184 2.6219 2.0526 PRESSURE: 83360 73.4139 -76.9587 141.237 -86.5846 -179.888 84.9881 197.65 127.334 143.215 GPRESSURE: 83360 90.2403 -98.1004 162.236 -136.211 -110.443 77.313 140.512 167.204 146.748 PRESSAVG: 83360 24.6146 -91.4912 -80.343 -99.6963 -130.905 110.798 -24.7834 156.273 -25.7748 GPRESSAVG: 83360 24.0609 -85.1984 -85.8363 -98.5922 -134.329 118.329 -28.405 156.218 -21.0348 TIMING: 83360 CPU: 261.653, 0.00309904/step Wall: 261.653, 0.00309904/step, 0.358662 hours remaining, 234.285156 MB of memory in use. ENERGY: 83360 4005.9636 20415.1167 14890.0283 255.7658 -203476.7511 3198.4266 117.4471 0.0000 51946.7119 -108647.2911 298.5385 -160594.0029 -108282.0334 297.2289 12.2469 42.1817 763901.8721 -44.0219 -43.7677 PRESSURE: 83400 -152.803 9.2545 -167.85 31.3037 -148.184 -41.9005 -95.7656 -68.9126 -380.219 GPRESSURE: 83400 -219.025 68.8914 -140.79 122.423 -49.1741 -93.7495 -162.36 -92.939 -335.425 PRESSAVG: 83400 -42.9574 -69.3276 -50.1606 -68.6434 -118.588 16.1678 11.1552 17.1975 -5.93534 GPRESSAVG: 83400 -39.3637 -76.5393 -46.4047 -72.2045 -117.003 12.2515 16.321 11.6171 -11.4739 TIMING: 83400 CPU: 261.777, 0.00308782/step Wall: 261.777, 0.00308782/step, 0.357329 hours remaining, 234.285156 MB of memory in use. ENERGY: 83400 3976.7964 20432.1920 14877.7898 245.6861 -203430.6436 2952.4079 115.1062 0.0000 52141.3455 -108689.3197 299.6570 -160830.6652 -108320.5198 298.7498 -227.0686 -201.2081 764689.7699 -55.8268 -55.9467 PRESSURE: 83440 27.4443 -31.3439 57.163 3.91268 150.669 118.209 108.265 88.8939 -210.401 GPRESSURE: 83440 -4.39558 55.1092 101.026 -83.9614 142.786 162.449 50.0637 87.8556 -92.6977 PRESSAVG: 83440 33.0878 11.243 3.93033 44.2359 -14.1899 63.5954 68.9204 27.6233 37.1967 GPRESSAVG: 83440 32.7629 18.8163 1.26811 33.3446 -16.736 59.9272 68.6934 24.6171 39.5316 TIMING: 83440 CPU: 261.9, 0.00308843/step Wall: 261.9, 0.00308843/step, 0.357366 hours remaining, 234.285156 MB of memory in use. ENERGY: 83440 4016.7144 20381.0600 14920.2636 228.7761 -203198.8964 2827.3063 109.3125 0.0000 52051.5943 -108663.8693 299.1412 -160715.4636 -108304.6527 298.3508 -10.7625 15.2310 764238.2155 18.6982 18.5195 PRESSURE: 83480 94.4734 -138.981 -216.32 -74.54 273.977 -36.5017 -212.166 -41.553 -36.9488 GPRESSURE: 83480 152.364 -249.391 -246.735 -115.386 295.597 33.651 -81.3423 -91.7478 -29.9445 PRESSAVG: 83480 51.4472 -70.5701 -39.7744 -20.006 65.8302 44.2509 -3.60903 20.3572 -51.8951 GPRESSAVG: 83480 53.5299 -85.2978 -36.3566 7.1551 65.4269 48.5769 -2.23032 34.4996 -51.4718 TIMING: 83480 CPU: 262.025, 0.00311959/step Wall: 262.025, 0.00311959/step, 0.360936 hours remaining, 234.285156 MB of memory in use. ENERGY: 83480 3980.1944 20488.9728 14880.1064 229.8663 -203753.2149 3388.6948 103.3535 0.0000 51975.7791 -108706.2475 298.7055 -160682.0266 -108350.9431 297.7375 110.5004 139.3389 762401.9574 21.7941 22.4950 PRESSURE: 83520 38.9649 -305.247 233.619 -243.039 -275.575 -133.183 190.944 -105.879 237.628 GPRESSURE: 83520 30.2339 -329.19 203.343 -184.16 -196.475 -178.958 209.914 -34.5898 234.838 PRESSAVG: 83520 -6.22783 -70.1586 48.7564 -5.54941 92.891 18.9235 26.6014 39.2852 -4.66113 GPRESSAVG: 83520 -7.01268 -54.8218 46.8336 -17.7757 95.7861 13.3828 19.8965 35.9393 -6.96251 TIMING: 83520 CPU: 262.148, 0.00306598/step Wall: 262.148, 0.00306599/step, 0.354701 hours remaining, 234.285156 MB of memory in use. ENERGY: 83520 3985.5740 20482.6882 14880.8413 224.4998 -203123.4684 2911.6588 101.9294 0.0000 51923.9696 -108612.3074 298.4078 -160536.2769 -108248.6108 298.2455 0.3391 22.8659 764512.0489 27.3340 27.2703 PRESSURE: 83560 -159.264 98.8349 48.7892 110.942 96.5565 26.8897 -34.7913 65.7539 -37.625 GPRESSURE: 83560 -97.2811 111.256 26.2423 66.5743 197.357 98.28 -60.7995 135.385 -135.455 PRESSAVG: 83560 2.81856 -88.1365 62.9048 -48.301 -26.8473 -9.52457 -5.07971 23.2882 -29.6055 GPRESSAVG: 83560 0.940217 -91.1096 69.1984 -56.5152 -29.7997 -19.9997 -3.73309 24.2189 -24.6529 TIMING: 83560 CPU: 262.271, 0.00307836/step Wall: 262.271, 0.00307836/step, 0.356098 hours remaining, 234.285156 MB of memory in use. ENERGY: 83560 4014.2702 20663.2305 14960.9471 255.4284 -203447.0827 3086.4957 106.5015 0.0000 51848.8990 -108511.3103 297.9763 -160360.2093 -108156.9211 297.9452 -33.4442 -11.7931 764720.2587 -17.8781 -17.8375 PRESSURE: 83600 -88.9697 -32.3463 22.6288 -54.1231 -444.003 1.52987 21.9377 12.109 40.9245 GPRESSURE: 83600 -65.5491 -47.0939 -10.2416 16.8029 -445.176 69.5018 25.5159 25.0339 97.6256 PRESSAVG: 83600 92.6763 -23.7073 83.3812 -28.5922 16.3489 -18.9138 43.0592 6.82532 28.36 GPRESSAVG: 83600 82.8609 -36.1873 69.303 -21.9272 25.3581 -4.87205 43.9124 -0.971348 28.7788 TIMING: 83600 CPU: 262.394, 0.00307829/step Wall: 262.394, 0.0030783/step, 0.356056 hours remaining, 234.285156 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: 83600 4026.3640 20347.8739 14930.5582 257.0148 -203104.3001 3141.2412 102.3359 0.0000 51917.2488 -108381.6632 298.3691 -160298.9121 -108021.8471 298.0408 -164.0162 -137.6997 765041.7137 45.7951 45.6659 PRESSURE: 83640 -241.235 205.639 91.1952 150.667 -44.4884 -225.819 54.7323 -203.947 -285.598 GPRESSURE: 83640 -218.179 239.676 76.8345 137.286 -61.8122 -93.817 32.3648 -83.3374 -207.636 PRESSAVG: 83640 -11.3828 88.6462 -1.62212 51.3835 -91.7853 -118.649 -22.4559 -90.782 -22.9513 GPRESSAVG: 83640 -3.16796 97.3267 8.15352 49.3172 -96.0111 -122.525 -26.6264 -85.2212 -27.0274 TIMING: 83640 CPU: 262.517, 0.00308598/step Wall: 262.517, 0.00308598/step, 0.356911 hours remaining, 234.285156 MB of memory in use. ENERGY: 83640 4019.8722 20742.6881 14853.2750 245.6087 -202952.1671 2841.9297 115.8971 0.0000 51786.6220 -108346.2744 297.6184 -160132.8964 -107996.1429 298.3903 -190.4404 -162.5422 765885.7890 -42.0398 -42.0688 PRESSURE: 83680 -147.111 44.5409 79.1281 -29.2212 203.371 254.919 -9.8825 276.58 210.391 GPRESSURE: 83680 -49.2776 8.40972 134.825 -91.8402 140.539 274.795 6.45141 204.809 242.532 PRESSAVG: 83680 5.25014 112.661 -78.3053 45.9639 66.0622 -75.8288 -135.454 -57.6926 27.2904 GPRESSAVG: 83680 2.45769 115.161 -76.0918 42.3121 67.4621 -67.9469 -132.867 -68.3197 26.3152 TIMING: 83680 CPU: 262.642, 0.00310724/step Wall: 262.642, 0.00310724/step, 0.359335 hours remaining, 234.285156 MB of memory in use. ENERGY: 83680 3984.2073 20691.0863 14939.5262 231.7488 -203314.0414 3126.6989 104.7994 0.0000 51978.2375 -108257.7371 298.7196 -160235.9746 -107890.2169 298.8584 88.8837 111.2643 764181.6557 32.8676 32.0783 PRESSURE: 83720 -208.672 -194.674 282.505 -218.412 -249.229 -190.634 194.376 -156.739 -407.485 GPRESSURE: 83720 -85.0725 -71.2859 353.804 -170.074 -194.327 -180.023 45.2254 45.2716 -481.692 PRESSAVG: 83720 1.7736 -26.8157 212.889 -74.2033 -62.5986 13.5622 111.714 37.2322 -93.7976 GPRESSAVG: 83720 4.3269 -31.0647 207.765 -67.6912 -65.8851 9.29174 117.713 49.2641 -91.1367 TIMING: 83720 CPU: 262.764, 0.00306633/step Wall: 262.764, 0.00306633/step, 0.35457 hours remaining, 234.285156 MB of memory in use. ENERGY: 83720 4002.2015 20369.2563 14910.0481 232.9050 -203087.5714 3142.8360 111.7265 0.0000 51886.4431 -108432.1551 298.1921 -160318.5981 -108061.6341 298.3101 -288.4621 -253.6973 765552.0771 -51.5409 -50.8983 PRESSURE: 83760 -126.088 -144.591 -153.112 -158.847 -66.6604 279.029 -137.932 328.655 42.1537 GPRESSURE: 83760 -66.3079 -215.639 -161.471 -86.7152 -22.1172 304.48 -113.176 263.381 7.51827 PRESSAVG: 83760 -15.466 -10.1002 26.0284 -31.4365 6.08594 -10.4781 -10.3979 35.053 54.6836 GPRESSAVG: 83760 -20.3994 -12.8252 29.0679 -29.3829 14.5372 -10.6956 -14.2782 24.2182 50.6011 TIMING: 83760 CPU: 262.887, 0.0030762/step Wall: 262.887, 0.00307621/step, 0.355678 hours remaining, 234.285156 MB of memory in use. ENERGY: 83760 4043.9937 20494.2695 14900.5911 246.6344 -202964.5142 2866.8507 114.1306 0.0000 51771.8074 -108526.2367 297.5333 -160298.0442 -108157.8926 297.9111 -50.1983 -26.9690 764243.0082 15.1012 14.9130 PRESSURE: 83800 -224.568 47.4121 -63.8933 30.8342 -158.941 79.52 -1.47447 116.375 -125.702 GPRESSURE: 83800 -114.954 19.9263 37.522 126.766 -130.176 56.5808 -148.664 197.48 -160.25 PRESSAVG: 83800 -43.9813 -55.14 11.5816 -64.4156 17.3468 22.0669 66.8853 65.0441 -11.5597 GPRESSAVG: 83800 -31.0746 -57.2159 8.52898 -65.8743 9.11015 20.2898 65.4707 78.7037 -15.1397 TIMING: 83800 CPU: 263.011, 0.00308532/step Wall: 263.011, 0.00308532/step, 0.356697 hours remaining, 234.285156 MB of memory in use. ENERGY: 83800 3989.6614 20666.8897 14868.4424 244.8328 -202861.3020 2769.8750 110.2417 0.0000 51725.1627 -108486.1962 297.2652 -160211.3589 -108122.9416 297.4821 -169.7371 -135.1265 764970.8968 -12.7314 -12.3680 PRESSURE: 83840 -19.1497 -186.957 -299.547 -218.016 -153.764 18.8105 -265.643 58.1722 490.605 GPRESSURE: 83840 -34.4645 -158.272 -257.41 -195.633 -151.842 1.35654 -352.787 162.379 565.242 PRESSAVG: 83840 2.14703 43.8159 -92.5076 15.3105 -50.3296 78.5587 -52.1582 123.671 -26.1779 GPRESSAVG: 83840 -4.70828 44.5517 -94.9944 15.6558 -48.0342 82.413 -52.9113 110.376 -21.1419 TIMING: 83840 CPU: 263.134, 0.00307583/step Wall: 263.134, 0.00307583/step, 0.355566 hours remaining, 234.285156 MB of memory in use. ENERGY: 83840 4021.9824 20539.9970 14932.6068 237.1108 -203300.4183 2989.5624 102.2155 0.0000 51949.1702 -108527.7732 298.5526 -160476.9434 -108162.2322 298.0108 105.8969 126.3121 763773.2810 -24.7868 -24.6281 PRESSURE: 83880 -283.758 -101.295 -108.557 -117.791 -213.372 -48.2769 -96.6467 -19.8761 37.4461 GPRESSURE: 83880 -171.931 -22.8344 -79.3789 -41.3795 -204.205 -37.2983 -66.3994 -54.2721 1.85632 PRESSAVG: 83880 -153.021 -32.1259 13.3704 -64.7923 165.148 -82.9671 40.8445 -49.8557 30.2498 GPRESSAVG: 83880 -155.428 -29.8272 9.91324 -67.176 166.787 -90.7394 45.716 -38.8846 32.2035 TIMING: 83880 CPU: 263.257, 0.00307907/step Wall: 263.257, 0.00307907/step, 0.355906 hours remaining, 234.285156 MB of memory in use. ENERGY: 83880 3993.2550 20689.7440 14979.7933 237.7417 -203167.3164 2813.0040 108.3925 0.0000 51793.9176 -108551.4684 297.6604 -160345.3860 -108198.0257 298.4264 -153.2279 -124.7599 763443.3987 14.1258 14.5206 PRESSURE: 83920 -13.7792 -66.9262 154.148 -91.7994 183.632 117.64 177.537 99.2344 -319.153 GPRESSURE: 83920 37.0853 -120.225 159.397 -9.14293 204.556 134.221 52.7186 120.481 -322.368 PRESSAVG: 83920 -4.70309 -17.4559 59.7907 -32.4214 104.68 25.4403 75.2207 42.2368 -65.0443 GPRESSAVG: 83920 -2.47687 -15.1156 67.7317 -38.3474 104.483 30.0723 74.8764 38.9262 -66.7042 TIMING: 83920 CPU: 263.381, 0.00310193/step Wall: 263.381, 0.00310193/step, 0.358514 hours remaining, 234.285156 MB of memory in use. ENERGY: 83920 4031.8402 20600.0989 14955.4476 229.5072 -203520.8839 3029.3881 105.9409 0.0000 52041.2659 -108527.3950 299.0819 -160568.6610 -108153.6929 299.0113 -49.7667 -26.9089 762891.2913 11.6442 11.7673 PRESSURE: 83960 -390.916 -46.0186 -37.9665 -60.3838 -226.301 23.9982 -23.3357 19.8294 -8.00246 GPRESSURE: 83960 -305.389 13.8869 0.483645 -82.3533 -339.37 -4.67785 -68.5537 10.5151 93.2161 PRESSAVG: 83960 36.9678 86.5903 -50.4187 69.023 -131.329 40.5235 -27.6105 21.0867 -22.2957 GPRESSAVG: 83960 38.8681 82.3483 -43.3646 76.8515 -132.856 49.1232 -33.6666 14.5938 -22.5641 TIMING: 83960 CPU: 263.504, 0.00308002/step Wall: 263.504, 0.00308001/step, 0.355947 hours remaining, 234.285156 MB of memory in use. ENERGY: 83960 3987.4802 20714.5390 14943.5615 242.4798 -203526.9452 3033.8477 97.5708 0.0000 52137.2183 -108370.2481 299.6333 -160507.4663 -108007.2399 298.7809 -208.4064 -183.8476 763715.6791 -38.8856 -38.8507 WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES PRESSURE: 84000 -103.033 157.57 33.4481 143.135 -23.4347 -170.095 60.2006 -219.011 146.653 GPRESSURE: 84000 -78.6953 85.9945 32.3767 53.4156 -4.07422 -113.032 -30.2979 -280.635 161.712 PRESSAVG: 84000 -86.4732 53.3704 -26.2502 38.0045 3.96897 28.8918 -13.9699 15.9263 60.2994 GPRESSAVG: 84000 -89.8316 63.1786 -28.9263 22.7299 -0.505861 17.2814 -16.5074 22.3492 67.6885 TIMING: 84000 CPU: 263.691, 0.00466146/step Wall: 263.691, 0.00466146/step, 0.538658 hours remaining, 234.285156 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: 84000 3952.7106 20586.4101 14969.8355 252.4318 -203371.2365 3083.6577 110.2822 0.0000 52045.3767 -108370.5319 299.1055 -160415.9086 -108009.8691 299.3529 6.7283 26.3143 763345.8735 -7.4016 -7.5497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 PRESSURE: 84040 54.5723 8.90749 69.266 17.2067 -327.594 137.207 132.05 85.4267 303.435 GPRESSURE: 84040 71.89 -111.209 -7.76558 -38.1918 -274.948 156.851 259.853 11.9023 327.098 PRESSAVG: 84040 -74.6962 -74.8738 -26.9817 -76.9796 100.446 101.685 27.2818 42.1669 26.1802 GPRESSAVG: 84040 -73.92 -78.533 -26.8751 -64.3749 102.594 106.52 30.2949 31.2698 22.1603 TIMING: 84040 CPU: 263.817, 0.00315029/step Wall: 263.817, 0.00315029/step, 0.363998 hours remaining, 234.285156 MB of memory in use. ENERGY: 84040 3964.1470 20539.5610 14929.0016 257.2617 -203018.8575 2875.0286 113.5570 0.0000 51913.1119 -108427.1886 298.3454 -160340.3005 -108065.0634 298.6850 10.1377 41.3467 764244.1477 17.3100 16.9449 PRESSURE: 84080 -50.1972 105.762 236.114 108.224 147.214 -232.609 284.657 -279.12 -137.399 GPRESSURE: 84080 -53.6818 160.815 160.842 89.0983 206.551 -202.193 254.882 -90.4435 -114.597 PRESSAVG: 84080 -49.7737 -66.5113 29.806 -63.5448 36.9665 -63.4561 93.144 -120.476 4.06072 GPRESSAVG: 84080 -53.3823 -66.2563 31.4036 -72.9607 40.08 -57.9477 85.3799 -108.37 4.92996 TIMING: 84080 CPU: 263.94, 0.00308632/step Wall: 263.94, 0.00308632/step, 0.356573 hours remaining, 234.285156 MB of memory in use. ENERGY: 84080 3955.8025 20602.3518 14901.0035 265.6702 -203023.5334 2885.9851 122.0193 0.0000 51818.3400 -108472.3611 297.8007 -160290.7011 -108104.3359 297.9723 -13.4606 12.7575 764100.9140 -2.9155 -2.7908 PRESSURE: 84120 -53.1812 3.39038 89.7334 16.1093 393.63 189.655 85.6345 141.174 -196.826 GPRESSURE: 84120 -23.8258 -117.313 93.0841 118.923 380.36 29.2455 40.7269 58.3661 -128.968 PRESSAVG: 84120 -67.2141 8.94538 85.6529 16.9089 133.655 -23.2876 97.0027 -65.6156 45.2468 GPRESSAVG: 84120 -58.9315 9.845 81.7107 21.2413 127.204 -34.2956 101.803 -60.5323 43.3137 TIMING: 84120 CPU: 264.063, 0.00308184/step Wall: 264.063, 0.00308184/step, 0.356021 hours remaining, 234.285156 MB of memory in use. ENERGY: 84120 4004.4850 20509.0899 14883.0133 257.9504 -203315.1316 3197.4142 123.5336 0.0000 51936.1868 -108403.4585 298.4780 -160339.6453 -108032.6208 298.4698 47.8742 75.8553 764512.4316 37.2294 37.1954 PRESSURE: 84160 -177.951 -88.529 240.31 -75.6092 59.2466 -261.347 253.351 -296.966 193.278 GPRESSURE: 84160 -246.941 -214.465 198.962 -32.5298 262.432 -126.321 138.559 -238.393 156.961 PRESSAVG: 84160 -79.9001 -5.86708 110.24 6.65871 43.441 4.7117 114.11 -51.0246 -55.2999 GPRESSAVG: 84160 -90.062 -9.74376 112.217 8.73775 54.0925 9.10583 115.395 -62.883 -55.2752 TIMING: 84160 CPU: 264.187, 0.00309463/step Wall: 264.187, 0.00309464/step, 0.357465 hours remaining, 234.285156 MB of memory in use. ENERGY: 84160 3975.8329 20488.6866 14904.6871 241.0030 -202917.9005 2918.4128 121.0591 0.0000 51904.6441 -108363.5748 298.2967 -160268.2189 -108000.9086 298.2035 24.8578 57.4840 765650.2367 -30.5863 -30.4149 PRESSURE: 84200 -39.6985 -22.5463 -168.778 -11.2246 226.531 179.649 -127.16 188.474 9.87723 GPRESSURE: 84200 8.00725 -62.6556 -221.236 25.2839 195.926 121.964 -85.7493 153.042 71.3012 PRESSAVG: 84200 -39.7963 -64.511 -118.643 -49.1415 4.40748 76.6822 -86.1954 66.2906 -40.265 GPRESSAVG: 84200 -33.1869 -63.8073 -123.498 -51.0727 -3.3505 70.4765 -78.8525 71.1825 -38.0626 TIMING: 84200 CPU: 264.311, 0.00309481/step Wall: 264.311, 0.00309481/step, 0.35745 hours remaining, 234.285156 MB of memory in use. ENERGY: 84200 3970.0262 20514.8931 14912.1277 232.7870 -203168.4784 3173.5050 110.0805 0.0000 51793.1936 -108461.8652 297.6562 -160255.0588 -108100.6168 298.2073 65.5699 91.7447 765379.3869 -25.2179 -24.8667 PRESSURE: 84240 157.07 -17.6917 323.039 -12.7267 29.1468 -19.0203 344.482 7.1944 -125.473 GPRESSURE: 84240 120.619 35.3221 306.692 -3.19441 140.488 -25.697 103.126 125.484 -135.649 PRESSAVG: 84240 -91.8474 -78.4251 -62.0572 -73.9288 77.5449 84.7203 -20.0998 101.985 67.9617 GPRESSAVG: 84240 -96.7974 -76.4537 -65.509 -74.8867 84.1059 86.4011 -33.4787 98.6456 66.0004 TIMING: 84240 CPU: 264.435, 0.00309244/step Wall: 264.435, 0.00309244/step, 0.357142 hours remaining, 234.285156 MB of memory in use. ENERGY: 84240 3983.3230 20503.1987 14866.9464 232.1873 -203203.1730 3154.7191 98.9928 0.0000 51840.0667 -108523.7391 297.9256 -160363.8058 -108166.4121 297.9800 20.2478 41.8195 765838.8939 17.8864 17.7697 PRESSURE: 84280 68.1888 109.352 1.58427 115.457 179.181 303.247 27.8782 280.781 332.305 GPRESSURE: 84280 287.447 87.1878 -22.85 184.536 89.7024 274.857 62.4763 68.4265 274.117 PRESSAVG: 84280 -9.55014 8.39257 -132.798 21.9702 -55.8771 87.2827 -112.511 80.3386 18.6666 GPRESSAVG: 84280 -4.42679 6.06729 -127.946 24.0298 -59.0661 92.9765 -96.4939 86.9746 17.1163 TIMING: 84280 CPU: 264.559, 0.00310612/step Wall: 264.559, 0.00310612/step, 0.358688 hours remaining, 234.285156 MB of memory in use. ENERGY: 84280 3950.4072 20498.8640 14980.0852 222.2739 -203465.1641 3229.9880 113.8769 0.0000 51902.9503 -108566.7187 298.2870 -160469.6690 -108201.8272 298.2231 193.2248 217.0888 765202.2134 -15.5869 -15.4589 LDB: ============= START OF LOAD BALANCING ============== 277.755 LDB: ============== END OF LOAD BALANCING =============== 277.755 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 277.757 PRESSURE: 84320 275.026 -21.0448 69.062 -14.7073 -125.767 32.456 18.8214 57.1394 470.12 GPRESSURE: 84320 162.85 -166.145 76.4543 41.8422 119.104 170.86 27.1082 -48.3195 398.35 PRESSAVG: 84320 63.1904 -15.2695 41.2346 -8.66534 -29.5803 43.0578 31.1256 38.7776 17.7322 GPRESSAVG: 84320 59.6844 -33.2725 48.6234 2.16955 -28.7657 36.3209 22.5418 44.482 17.4112 TIMING: 84320 CPU: 264.686, 0.00318723/step Wall: 264.686, 0.00318723/step, 0.368019 hours remaining, 233.503906 MB of memory in use. ENERGY: 84320 3954.6613 20461.5615 14855.6497 253.8223 -203453.0223 3228.0596 115.9776 0.0000 52044.7073 -108538.5830 299.1016 -160583.2903 -108172.6298 298.1386 206.4596 226.7681 764652.8940 17.1141 16.1100 PRESSURE: 84360 -487.674 62.5764 82.9145 74.6786 3.3721 109.967 13.2693 144.72 279.758 GPRESSURE: 84360 -293.922 72.3504 121.781 61.1116 -136.335 42.6066 105.427 323.861 323.144 PRESSAVG: 84360 42.6474 -69.902 -7.198 -53.153 51.1879 71.1292 -66.7231 123.191 -4.61418 GPRESSAVG: 84360 43.907 -54.3938 -12.259 -56.431 47.9027 78.1203 -61.1213 119.966 -1.94837 TIMING: 84360 CPU: 264.81, 0.00310474/step Wall: 264.81, 0.00310474/step, 0.358459 hours remaining, 233.503906 MB of memory in use. ENERGY: 84360 4006.8319 20280.6022 14948.2602 254.3235 -202911.8630 2841.6375 118.8686 0.0000 51867.8499 -108593.4893 298.0852 -160461.3392 -108229.0502 298.1826 -68.1814 -35.7044 765277.8094 29.7404 29.9538 LDB: ============= START OF LOAD BALANCING ============== 278.069 LDB: Largest compute 6987 load 0.032705 is 16.8% of average load 0.195099 LDB: Average compute 0.004417 is 2.3% of average load 0.195099 LDB: TIME 278.073 LOAD: AVG 0.195099 MAX 0.215914 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.504 MB LDB: TIME 278.073 LOAD: AVG 0.195099 MAX 0.215914 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.504 MB LDB: TIME 278.073 LOAD: AVG 0.195099 MAX 0.215914 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.504 MB LDB: ============== END OF LOAD BALANCING =============== 278.075 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 278.08 PRESSURE: 84400 125.361 -408.615 285.311 -414.225 -422.262 18.0931 203.713 14.0705 -298.021 GPRESSURE: 84400 1.92891 -453.097 275.891 -315.7 -342.151 51.923 235.314 5.03938 -198.637 PRESSAVG: 84400 -50.6387 -88.6487 199.498 -90.6581 22.6061 102.202 123.864 105.798 11.4225 GPRESSAVG: 84400 -49.8396 -96.3443 199.361 -89.748 25.9767 95.1592 116.858 100.064 6.71467 TIMING: 84400 CPU: 264.947, 0.00341112/step Wall: 264.947, 0.00341112/step, 0.393795 hours remaining, 234.273438 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: 84400 3987.6647 20395.8153 14864.5936 255.7357 -203170.6666 2869.4642 110.8420 0.0000 52160.3633 -108526.1878 299.7663 -160686.5511 -108163.6123 298.6444 -198.3075 -179.6196 764973.2752 -5.5367 -5.7161 PRESSURE: 84440 -273.826 114.803 49.4281 125.254 82.1089 176.854 -48.2323 200.094 -68.7404 GPRESSURE: 84440 -156.286 -15.8165 -29.4363 112.416 75.704 178.546 -41.117 212.732 -78.9658 PRESSAVG: 84440 99.4224 -134.802 168.035 -137.509 -144.211 80.2419 80.1711 103.291 -5.86484 GPRESSAVG: 84440 95.4366 -129.729 168.511 -141.206 -143.839 84.0376 79.7766 104.134 0.371728 TIMING: 84440 CPU: 265.072, 0.00312827/step Wall: 265.072, 0.00312826/step, 0.361106 hours remaining, 234.273438 MB of memory in use. ENERGY: 84440 3953.3308 20489.2734 14919.1027 252.4823 -202951.7679 2796.8053 116.5959 0.0000 51935.7155 -108488.4620 298.4753 -160424.1775 -108123.1812 298.4196 -86.8191 -53.1827 765060.7594 -16.8844 -16.0101 PRESSURE: 84480 78.4712 79.3319 162.903 44.0228 134.922 -42.7474 91.1797 -21.2087 93.0371 GPRESSURE: 84480 47.4356 37.1096 148.189 125.374 140.243 -29.5735 -4.11943 -187.916 163.308 PRESSAVG: 84480 -4.5192 12.2551 116.536 4.74267 -30.1689 -26.2045 36.4251 -12.0667 52.173 GPRESSAVG: 84480 1.6035 23.4519 111.607 11.4051 -37.2221 -23.067 43.2647 -14.3434 51.172 TIMING: 84480 CPU: 265.197, 0.00311168/step Wall: 265.197, 0.00311169/step, 0.359158 hours remaining, 234.273438 MB of memory in use. ENERGY: 84480 3936.8914 20489.3537 14876.6417 245.6620 -203705.2539 3354.9759 127.0858 0.0000 52157.2972 -108517.3462 299.7487 -160674.6435 -108158.1322 298.9405 102.1434 116.9956 765243.8089 5.8283 5.1844 PRESSURE: 84520 -95.7426 25.694 76.6104 1.78014 -338.407 -88.6671 36.0272 -101.787 -439.524 GPRESSURE: 84520 -74.4373 37.6689 134.657 -93.2447 -222.253 -22.3028 40.48 -124.726 -450.038 PRESSAVG: 84520 13.0739 101.525 80.2573 64.9189 46.6055 30.0535 31.7315 32.8342 -3.74579 GPRESSAVG: 84520 12.0781 99.3245 90.8403 54.7376 50.6726 33.8198 20.7741 29.947 -5.41079 TIMING: 84520 CPU: 265.321, 0.00310056/step Wall: 265.321, 0.00310056/step, 0.357839 hours remaining, 234.273438 MB of memory in use. ENERGY: 84520 3998.1315 20417.5789 14892.8842 235.5092 -203160.2788 3046.3452 120.2440 0.0000 52055.5372 -108394.0485 299.1639 -160449.5857 -108029.8683 298.4564 -291.2245 -248.9093 766419.5640 18.6445 19.1133 PRESSURE: 84560 -281.799 32.7069 93.6649 21.7912 235.745 -1.2532 68.4339 22.1374 226.534 GPRESSURE: 84560 -285.657 45.0391 29.3294 91.7496 289.977 -111.242 66.6012 29.3402 220.682 PRESSAVG: 84560 -56.2882 57.7881 91.1312 46.3148 -2.67101 -2.6818 49.2593 12.4695 -25.2527 GPRESSAVG: 84560 -57.3194 57.8804 88.6659 51.8552 -1.20108 -9.68605 53.5829 18.6452 -25.9857 TIMING: 84560 CPU: 265.444, 0.00309526/step Wall: 265.444, 0.00309526/step, 0.357193 hours remaining, 234.273438 MB of memory in use. ENERGY: 84560 4018.5777 20596.3966 14882.6560 242.7498 -203049.6815 3012.0865 122.2536 0.0000 51898.2933 -108276.6682 298.2602 -160174.9615 -107918.1266 298.6938 60.1599 75.0005 766276.8404 -28.0706 -28.1687 PRESSURE: 84600 -220.515 81.6859 123.494 50.2243 232.383 -171.891 95.4948 -203.84 296.722 GPRESSURE: 84600 -83.7324 -0.275182 174.009 75.3255 238.417 -168.138 -67.5988 -89.8329 259.227 PRESSAVG: 84600 -109.845 42.0036 3.44443 20.8631 163.207 19.4222 -18.5178 20.2685 -43.4245 GPRESSAVG: 84600 -112.398 31.4801 3.24806 26.5532 163.058 13.5882 -12.5636 25.8325 -41.0796 TIMING: 84600 CPU: 265.568, 0.00309989/step Wall: 265.568, 0.00309989/step, 0.357693 hours remaining, 234.273438 MB of memory in use. ENERGY: 84600 4026.2669 20395.8320 14905.4542 273.2981 -203169.1884 3095.1609 113.9405 0.0000 52195.1809 -108164.0548 299.9664 -160359.2357 -107808.7316 299.4070 102.8636 137.9706 766047.1326 3.3124 3.1934 PRESSURE: 84640 20.3284 95.1859 106.609 81.0513 -79.4581 120.563 45.1953 85.9468 35.0578 GPRESSURE: 84640 -12.7211 183.456 193.733 156.511 -52.5334 179.921 110.514 19.2158 97.1556 PRESSAVG: 84640 57.7209 57.0329 68.2287 33.0397 41.874 67.981 24.0592 33.0518 1.91755 GPRESSAVG: 84640 61.4898 71.9469 65.2993 32.2915 40.894 73.8189 28.4237 24.392 -0.133381 TIMING: 84640 CPU: 265.692, 0.00309575/step Wall: 265.692, 0.00309575/step, 0.357181 hours remaining, 234.273438 MB of memory in use. ENERGY: 84640 3941.1099 20677.0393 14890.8534 249.1307 -203172.4055 3205.6047 106.9607 0.0000 51856.5624 -108245.1444 298.0204 -160101.7067 -107882.1871 299.6201 -8.0240 10.6337 764578.1199 33.8375 34.0835 PRESSURE: 84680 -249.143 -211.587 310.116 -242.011 -60.6062 -243.228 196.93 -315.332 -671.208 GPRESSURE: 84680 -179.217 -215.354 250.619 -249.842 -24.5067 -176.153 184.569 -210.647 -694.57 PRESSAVG: 84680 -147.188 66.6996 83.4244 44.5696 150.475 -32.7485 -4.09757 -102.032 29.2515 GPRESSAVG: 84680 -147.629 56.0166 76.3143 31.7381 147.634 -24.3617 -17.6094 -111.338 30.9637 TIMING: 84680 CPU: 265.816, 0.00309566/step Wall: 265.816, 0.00309566/step, 0.357136 hours remaining, 234.273438 MB of memory in use. ENERGY: 84680 3946.5175 20460.6841 14858.9568 242.3780 -202985.1918 2972.0216 116.9888 0.0000 52045.4729 -108342.1721 299.1060 -160387.6450 -107972.5960 298.5140 -326.9858 -299.4311 765404.5179 10.8463 10.3227 PRESSURE: 84720 175.646 -50.6782 393.362 -83.9544 -126.517 323.952 307.037 302.47 44.9771 GPRESSURE: 84720 198.507 21.8046 335.297 27.9873 -103.268 293.671 378.499 230.739 90.0522 PRESSAVG: 84720 19.3538 -17.9012 173.828 -48.4992 -42.1278 43.7793 72.2838 -11.3318 -17.9631 GPRESSAVG: 84720 18.3623 -14.0923 184.558 -32.4406 -38.1687 32.0463 84.9115 12.7744 -19.8081 TIMING: 84720 CPU: 265.939, 0.00308536/step Wall: 265.939, 0.00308536/step, 0.355913 hours remaining, 234.273438 MB of memory in use. ENERGY: 84720 3979.7581 20542.4205 14937.8476 254.9692 -203293.6885 3030.6802 113.0267 0.0000 52137.3443 -108297.6420 299.6340 -160434.9863 -107944.9508 298.8630 31.3687 61.7637 764476.5022 -13.5790 -13.2048 PRESSURE: 84760 284.738 7.40903 54.1685 -10.2227 201.516 -307.239 -56.315 -286.756 407.328 GPRESSURE: 84760 386.179 20.1201 -51.8984 -99.3518 132.564 -233.91 54.8889 -266.602 455.304 PRESSAVG: 84760 76.4338 22.2402 104.117 -8.96799 31.3589 -48.7654 7.40746 -30.5398 -7.04568 GPRESSAVG: 84760 76.0546 26.9444 92.4111 -20.8279 32.8329 -44.219 9.02099 -45.5539 -8.67117 TIMING: 84760 CPU: 266.064, 0.00310463/step Wall: 266.064, 0.00310463/step, 0.358101 hours remaining, 234.273438 MB of memory in use. ENERGY: 84760 3974.6393 20608.4665 14902.3873 233.8829 -203383.6430 3213.6007 119.2442 0.0000 52054.6719 -108276.7502 299.1589 -160331.4221 -107920.7402 299.3179 297.8607 324.6823 764107.5849 33.5823 33.4054 PRESSURE: 84800 -11.2079 137.283 -98.9697 155.141 446.756 251.5 -206.918 254.216 90.7253 GPRESSURE: 84800 101.89 90.4992 -74.5767 221.76 467.324 255.173 -210.121 197.571 59.6982 PRESSAVG: 84800 -104.873 10.4193 -0.535954 8.96407 31.5947 62.6574 -106.968 70.3688 23.5338 GPRESSAVG: 84800 -104.288 3.00712 5.24842 12.1869 32.0395 59.3915 -118.159 59.118 22.2473 TIMING: 84800 CPU: 266.187, 0.00309339/step Wall: 266.187, 0.00309339/step, 0.356771 hours remaining, 234.273438 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: 84800 3972.6757 20644.2512 14975.5420 258.7705 -203146.4922 3211.4862 120.4522 0.0000 51732.0901 -108231.2244 297.3050 -159963.3144 -107879.6326 298.7682 175.4246 209.6375 764474.8972 -16.5814 -16.6672 PRESSURE: 84840 -287.803 -94.3399 259.321 -8.21126 -99.6485 36.8882 180.267 -5.49497 -135.492 GPRESSURE: 84840 -220.867 -61.8779 210.524 38.612 -110.531 -3.97077 108.01 -3.05065 -127.73 PRESSAVG: 84840 14.3973 -18.2729 52.2545 42.5369 63.0863 32.1687 -49.4485 17.0326 -42.8177 GPRESSAVG: 84840 15.8587 -12.6663 50.8321 45.4916 60.1484 34.1173 -49.5729 35.0577 -40.7011 TIMING: 84840 CPU: 266.311, 0.00310192/step Wall: 266.311, 0.00310192/step, 0.35772 hours remaining, 234.273438 MB of memory in use. ENERGY: 84840 3987.1235 20641.0365 14914.3344 234.9894 -202864.3444 2828.3795 112.7951 0.0000 51967.8924 -108177.7935 298.6602 -160145.6859 -107815.3012 299.3520 -174.3143 -153.0427 766829.3198 11.5553 11.7687 PRESSURE: 84880 33.8796 130.294 -90.5755 193.976 -59.5941 197.699 -102.781 88.7722 -86.3331 GPRESSURE: 84880 68.1117 51.0615 -50.0878 184.625 22.2811 224.52 -71.6119 145.327 -117.144 PRESSAVG: 84880 43.6124 -39.0418 44.4396 37.1578 10.8046 146.372 0.218067 58.0736 -9.17044 GPRESSAVG: 84880 42.8703 -40.71 46.3735 28.5539 14.3047 149.391 9.22443 49.5712 -12.7965 TIMING: 84880 CPU: 266.436, 0.00310916/step Wall: 266.436, 0.00310916/step, 0.358521 hours remaining, 234.273438 MB of memory in use. ENERGY: 84880 3986.9188 20534.3050 14883.6481 267.2512 -203149.2361 3123.3062 106.6747 0.0000 52079.6399 -108167.4923 299.3024 -160247.1322 -107794.0496 298.9436 -37.3492 -8.9170 766359.0475 15.0822 14.7928 PRESSURE: 84920 308.518 55.3597 73.8116 71.7676 3.04652 -128.352 191.446 -223.032 -423.4 GPRESSURE: 84920 317.791 43.9611 4.60324 164.399 -7.70022 -55.159 117.464 -263.992 -346.623 PRESSAVG: 84920 95.6704 -7.02271 -60.6745 35.1615 -16.8594 48.5692 -2.19383 -63.0247 12.5237 GPRESSAVG: 84920 94.1322 -4.26359 -53.2482 39.787 -15.3199 45.3098 -15.3775 -63.4359 13.4801 TIMING: 84920 CPU: 266.561, 0.00312006/step Wall: 266.561, 0.00312006/step, 0.359743 hours remaining, 234.273438 MB of memory in use. ENERGY: 84920 3917.5285 20551.6548 14878.0275 247.1103 -202955.8353 2996.1096 111.8585 0.0000 52160.4827 -108093.0635 299.7670 -160253.5462 -107731.1869 299.2258 -37.2783 -12.1772 765903.2582 30.4449 30.7641 PRESSURE: 84960 -29.7981 -38.7146 -180.225 -92.3433 -74.8777 -74.5528 -50.7114 -95.5226 289.927 GPRESSURE: 84960 -18.5316 -88.41 -176.108 -95.6598 38.8739 -6.41928 109.848 -178.749 253.383 PRESSAVG: 84960 82.5925 -77.5812 -38.0734 -104.39 -25.5649 -22.6361 104.187 -82.7843 16.736 GPRESSAVG: 84960 86.8938 -76.272 -41.3084 -97.4153 -31.1263 -14.942 107.69 -79.8399 17.0458 TIMING: 84960 CPU: 266.685, 0.00310572/step Wall: 266.685, 0.00310572/step, 0.358055 hours remaining, 234.273438 MB of memory in use. ENERGY: 84960 3944.5392 20537.3608 14946.1271 237.0602 -203337.5917 3313.2725 117.7258 0.0000 52137.7373 -108103.7688 299.6363 -160241.5061 -107746.3545 299.1929 61.7504 91.2418 766482.2232 24.5879 24.2711 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: 85000 -93.256 159.873 -199.076 81.8216 79.9175 47.9393 -144.39 133.138 95.8626 GPRESSURE: 85000 -47.4038 114.051 -115.572 85.5322 86.302 -6.55318 -153.79 78.5922 113.803 PRESSAVG: 85000 18.3864 6.33074 -136.066 -61.1235 17.2288 -20.7661 -47.2975 24.1314 -11.6313 GPRESSAVG: 85000 12.2005 -0.798727 -128.722 -63.069 26.9713 -26.2847 -45.8081 20.9787 -16.2282 TIMING: 85000 CPU: 266.88, 0.00487142/step Wall: 266.88, 0.00487142/step, 0.561567 hours remaining, 234.398438 MB of memory in use. ENERGY: 85000 4011.8017 20406.5476 14898.3258 264.9435 -203227.3503 3176.9188 117.8655 0.0000 52308.2954 -108042.6521 300.6165 -160350.9474 -107683.2416 299.9135 27.5080 50.9003 766207.3234 7.9946 7.6478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 PRESSURE: 85040 239.175 151.007 122.495 82.5343 -9.93928 -64.2204 50.5222 42.8756 72.9107 GPRESSURE: 85040 242.85 140.952 135.321 132.05 86.3117 33.8064 -148.987 92.0224 54.6305 PRESSAVG: 85040 -14.437 41.4787 55.4303 -34.8241 43.9571 -30.2269 43.7687 66.8257 35.1286 GPRESSAVG: 85040 -6.52199 46.9973 42.5166 -37.4249 32.8713 -24.5925 46.9841 64.2339 38.9524 TIMING: 85040 CPU: 267.006, 0.0031544/step Wall: 267.006, 0.0031544/step, 0.363597 hours remaining, 234.398438 MB of memory in use. ENERGY: 85040 3924.0484 20515.9174 14936.2675 245.5613 -203216.2804 3236.5676 126.6348 0.0000 52171.2929 -108059.9905 299.8291 -160231.2834 -107700.6818 300.2966 100.7156 127.9308 765528.7933 21.5496 21.7672 PRESSURE: 85080 -87.1931 -27.2334 -39.9154 -84.6132 58.4364 -147.26 -117.037 -103.442 -217.216 GPRESSURE: 85080 -36.1514 -119.262 -18.1081 -63.0306 104.017 -68.2563 -96.9735 -216.015 -232.179 PRESSAVG: 85080 7.00506 -61.4877 -1.66457 -118.965 203.917 21.9558 -85.6415 109.418 -4.79728 GPRESSAVG: 85080 1.06767 -68.1171 -2.06067 -118.09 201.437 16.2262 -88.1269 119.38 2.52146 TIMING: 85080 CPU: 267.13, 0.00309322/step Wall: 267.13, 0.00309322/step, 0.356511 hours remaining, 234.398438 MB of memory in use. ENERGY: 85080 4030.5058 20685.0240 14907.5114 244.9385 -202659.7758 2858.6742 107.8440 0.0000 51693.2923 -108131.9857 297.0821 -159825.2780 -107768.3541 299.1630 -81.9911 -54.7712 767064.6781 68.7084 68.3421 PRESSURE: 85120 -152.691 -121.712 -50.2436 -171.704 450.822 -44.6647 -114.356 -88.5883 28.4904 GPRESSURE: 85120 -144.969 -80.8739 -1.38384 -175.556 473.787 -13.3918 -30.277 25.9274 82.6586 PRESSAVG: 85120 13.4233 -18.5828 157.136 -78.2836 3.62136 -44.0323 77.0343 -54.9432 -81.2942 GPRESSAVG: 85120 14.2975 -16.4956 164.06 -70.6542 6.54198 -50.9992 73.1716 -64.0691 -84.4164 TIMING: 85120 CPU: 267.254, 0.00309923/step Wall: 267.254, 0.00309923/step, 0.357169 hours remaining, 234.398438 MB of memory in use. ENERGY: 85120 3973.1127 20533.5000 14915.8751 260.9468 -202922.4892 2968.3168 100.4811 0.0000 52012.0429 -108158.2138 298.9139 -160170.2567 -107804.8259 298.5734 108.8737 137.1589 766928.0041 -21.4165 -21.1923 PRESSURE: 85160 -167.227 -3.0287 6.39751 -44.493 -44.314 -5.49906 2.2594 -27.447 -1.74176 GPRESSURE: 85160 -167.148 -14.5887 -36.9671 25.7328 1.61965 -39.6926 -26.2619 -25.5268 32.2139 PRESSAVG: 85160 -143.441 35.666 -6.39786 -6.67415 -12.7559 24.4643 -34.4385 -6.47875 -20.7809 GPRESSAVG: 85160 -142.402 32.5469 -7.18287 -12.4076 -8.14709 34.623 -34.3105 -1.8665 -25.078 TIMING: 85160 CPU: 267.378, 0.00310896/step Wall: 267.378, 0.00310896/step, 0.358255 hours remaining, 234.398438 MB of memory in use. ENERGY: 85160 3940.7106 20614.1916 14941.0442 232.6290 -202964.6511 2969.0840 98.9459 0.0000 51984.6138 -108183.4319 298.7563 -160168.0457 -107822.8369 298.8854 -71.0942 -44.4382 767662.6794 -58.9927 -58.5425 PRESSURE: 85200 -101.993 -151.378 -319.551 -180.325 177.73 20.7084 -305.408 49.977 0.271798 GPRESSURE: 85200 -53.5861 -90.1233 -312.418 -216.697 165.732 -22.9071 -314.969 2.61176 54.7227 PRESSAVG: 85200 -34.0497 -48.2905 -18.7641 -86.9454 93.0252 125.841 -13.6871 129.33 2.73456 GPRESSAVG: 85200 -41.7902 -39.8187 -19.3821 -96.5044 92.7418 118.913 -3.40531 125.022 10.5513 TIMING: 85200 CPU: 267.503, 0.00312368/step Wall: 267.503, 0.00312368/step, 0.359917 hours remaining, 234.398438 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: 85200 3955.1384 20551.0240 14899.9645 240.1524 -202709.8954 2809.5128 110.8375 0.0000 52034.9244 -108108.3414 299.0454 -160143.2658 -107737.1593 298.5035 25.3362 55.6228 767249.8165 20.5700 20.5010 PRESSURE: 85240 138.775 169.348 6.43631 179.917 281.91 98.7206 -9.5806 151.468 -71.8123 GPRESSURE: 85240 100.289 135.64 -34.4731 114.24 369.183 182.591 14.4505 134.715 -50.2707 PRESSAVG: 85240 -18.3441 -14.9568 -21.5922 -23.5513 -31.9122 0.52007 -32.2577 42.5859 -13.4614 GPRESSAVG: 85240 -8.13721 -21.6446 -20.6477 -17.2625 -34.3564 0.423204 -42.11 47.4061 -22.9831 TIMING: 85240 CPU: 267.628, 0.00311855/step Wall: 267.628, 0.00311855/step, 0.359292 hours remaining, 234.398438 MB of memory in use. ENERGY: 85240 4016.8312 20475.2139 14934.7379 244.6344 -202871.4439 3048.9263 109.8894 0.0000 52010.8506 -108030.3602 298.9071 -160041.2109 -107660.8821 298.6779 116.2909 139.7337 766627.2222 -21.2392 -21.8256 PRESSURE: 85280 -331.809 -63.1244 91.6929 -55.9159 66.6576 32.0815 95.3445 92.3709 -2.58725 GPRESSURE: 85280 -202.984 27.7907 114.633 -78.0483 36.2612 -20.0767 69.7994 -0.809126 1.71343 PRESSAVG: 85280 35.0353 6.00113 40.2616 18.2281 -58.1939 112.999 37.7698 160.439 58.6086 GPRESSAVG: 85280 29.1928 1.85033 35.0873 15.4798 -55.4229 113.767 40.6148 157.034 63.5885 TIMING: 85280 CPU: 267.753, 0.00312732/step Wall: 267.753, 0.00312733/step, 0.360268 hours remaining, 234.398438 MB of memory in use. ENERGY: 85280 3969.6752 20447.1177 14918.6281 249.6603 -202893.5906 3097.3360 110.6847 0.0000 52099.5033 -108000.9853 299.4166 -160100.4886 -107636.7856 299.0754 -89.2463 -55.0033 766724.7744 11.8167 12.4528 PRESSURE: 85320 73.943 -169.67 21.3644 -166.434 -114.359 -50.5402 60.1167 -0.537523 -166.759 GPRESSURE: 85320 99.7513 -215.602 -22.3915 -73.148 -110.911 102.046 78.773 37.6094 -114.823 PRESSAVG: 85320 13.8595 -117.076 -14.6505 -105.65 -95.1721 -29.5506 6.67036 25.1127 1.15747 GPRESSAVG: 85320 19.6489 -106.099 -16.4544 -103.48 -95.4878 -28.054 12.3606 40.7743 -3.91275 TIMING: 85320 CPU: 267.877, 0.00311388/step Wall: 267.877, 0.00311387/step, 0.358684 hours remaining, 234.398438 MB of memory in use. ENERGY: 85320 3991.0977 20563.8110 14984.5233 262.2813 -202963.4340 2886.7220 112.5624 0.0000 52232.9153 -107929.5210 300.1833 -160162.4363 -107559.6772 299.3861 -69.0582 -41.9939 767629.3962 -26.7184 -26.5839 PRESSURE: 85360 -386.589 36.5458 -122.373 44.0741 36.1967 -187.315 -115.183 -185.845 33.005 GPRESSURE: 85360 -291.407 -16.6942 -90.0768 61.8111 -44.4283 -339.472 -154.698 -118.654 80.7679 PRESSAVG: 85360 -9.51481 13.4871 -103.759 18.5329 0.605883 -96.3938 -69.5344 -55.5648 -11.1555 GPRESSAVG: 85360 -16.4474 3.65013 -101.164 19.1284 -1.60825 -86.8706 -78.0189 -72.2183 -2.02881 TIMING: 85360 CPU: 268.001, 0.00310261/step Wall: 268.001, 0.00310262/step, 0.357353 hours remaining, 234.398438 MB of memory in use. ENERGY: 85360 4003.6973 20540.6109 14934.7970 253.8328 -202651.5548 2769.6259 108.0331 0.0000 52116.8672 -107924.0906 299.5164 -160040.9578 -107560.2345 299.1313 -105.7959 -85.0224 766926.5272 -6.6882 -6.6948 PRESSURE: 85400 132.664 80.3839 134.86 112.134 224.355 23.7365 87.409 4.78684 17.8936 GPRESSURE: 85400 127.806 73.8383 246.109 58.8002 378.358 119.301 31.0396 -57.1721 -34.132 PRESSAVG: 85400 -69.8359 -71.4445 53.6031 -57.3773 25.7127 39.5848 23.4705 20.7249 -11.6874 GPRESSAVG: 85400 -63.8863 -69.6643 51.6531 -56.8786 26.308 25.7028 25.8447 18.6256 -17.8629 TIMING: 85400 CPU: 268.127, 0.00313898/step Wall: 268.127, 0.00313898/step, 0.361506 hours remaining, 234.398438 MB of memory in use. ENERGY: 85400 4019.3202 20644.5153 14991.5930 239.4150 -203178.7439 3079.3666 107.3607 0.0000 52183.6204 -107913.5525 299.9000 -160097.1730 -107562.5645 299.7755 124.9708 157.3440 766157.6374 -18.6035 -18.4804 PRESSURE: 85440 -96.3053 -40.8842 22.0151 4.62323 87.1804 83.0315 -3.91514 60.6722 290.427 GPRESSURE: 85440 -59.6189 42.7117 60.8512 1.0755 136.911 35.6436 3.72494 16.1312 274.559 PRESSAVG: 85440 -53.9775 -1.60315 109.058 46.6992 -32.5032 -87.3842 69.357 -112.425 -34.0017 GPRESSAVG: 85440 -60.5494 4.96532 105.988 49.2866 -25.6397 -77.3773 65.6197 -108.681 -34.3225 TIMING: 85440 CPU: 268.251, 0.00310583/step Wall: 268.251, 0.00310583/step, 0.357653 hours remaining, 234.398438 MB of memory in use. ENERGY: 85440 3954.4480 20387.3811 15002.6936 244.7627 -203262.6712 3190.5638 110.7786 0.0000 52416.8486 -107955.1947 301.2403 -160372.0433 -107599.8706 299.9287 93.7672 117.2836 765649.8452 -40.1608 -40.1705 PRESSURE: 85480 -356.073 -134.435 -269.212 -120.514 -254.156 27.8249 -247.19 22.1606 -27.4003 GPRESSURE: 85480 -287.522 -186.386 -263.687 -204.682 -122.193 101.743 -277.726 -96.2537 -117.777 PRESSAVG: 85480 -94.161 -42.4535 -57.2921 -5.66892 11.9664 14.3824 -54.8037 -1.68488 -5.00062 GPRESSAVG: 85480 -89.7337 -44.7214 -46.4989 -8.76142 2.34921 6.42854 -47.9357 -4.84362 -0.489391 TIMING: 85480 CPU: 268.374, 0.00307732/step Wall: 268.374, 0.00307732/step, 0.354336 hours remaining, 234.398438 MB of memory in use. ENERGY: 85480 4013.8423 20509.3186 15009.0522 231.8956 -203198.9364 3256.2125 107.7303 0.0000 52022.4817 -108048.4032 298.9739 -160070.8849 -107690.3674 299.4784 -212.5429 -175.8309 766989.5284 -29.0651 -29.2913 PRESSURE: 85520 335.575 81.3232 58.5631 19.0987 -97.0939 29.7755 111.05 -11.3753 154.363 GPRESSURE: 85520 333.835 68.9024 98.6216 -74.579 -76.4105 5.43181 -29.4462 57.3582 202.106 PRESSAVG: 85520 -115.963 4.27096 -110.7 -26.3032 9.31209 26.8458 -65.9087 -0.654082 48.2049 GPRESSAVG: 85520 -120.237 10.0838 -113.327 -34.7291 17.3324 32.5384 -71.5158 -0.223791 44.2699 TIMING: 85520 CPU: 268.499, 0.00310976/step Wall: 268.499, 0.00310976/step, 0.358037 hours remaining, 234.398438 MB of memory in use. ENERGY: 85520 3973.7269 20529.7535 14997.4496 243.2480 -203071.4091 3008.1405 104.3594 0.0000 52158.7014 -108056.0297 299.7568 -160214.7311 -107692.8534 299.2300 130.9479 153.1769 767749.1085 -19.4819 -19.5450 PRESSURE: 85560 -280.169 -1.9667 -164.404 -78.9036 -102.305 -162.232 -114.629 -212.935 -206.515 GPRESSURE: 85560 -191.413 -9.4319 -125.672 -42.7858 -10.4191 -164.627 -57.6482 -117.807 -304.617 PRESSAVG: 85560 -19.9891 -10.3276 -87.5174 -80.2855 -1.14171 112.261 -37.7331 84.342 -141.558 GPRESSAVG: 85560 -10.7635 -19.0269 -84.8156 -73.1015 -7.06857 111.059 -37.716 96.1805 -145.879 TIMING: 85560 CPU: 268.623, 0.00310302/step Wall: 268.623, 0.00310302/step, 0.357226 hours remaining, 234.398438 MB of memory in use. ENERGY: 85560 3999.1365 20661.1463 14981.2542 243.8930 -202971.6990 2918.5143 103.9262 0.0000 52007.4178 -108056.4106 298.8873 -160063.8284 -107695.8518 299.6729 -196.3296 -168.8165 767296.6453 -54.2295 -54.5703 PRESSURE: 85600 -204.285 215.099 -45.7054 134.301 -54.5183 209.295 -21.4791 168.824 -262.935 GPRESSURE: 85600 -182.437 235.215 44.0718 149.789 -71.2902 228.381 -49.7639 175.891 -192.281 PRESSAVG: 85600 48.4544 29.4788 -9.62827 -47.7669 0.63969 112.204 17.6233 60.1226 7.11303 GPRESSAVG: 85600 45.5498 27.2084 -14.0266 -41.7557 -0.825744 118.792 9.06311 47.3638 13.203 TIMING: 85600 CPU: 268.747, 0.00310346/step Wall: 268.747, 0.00310346/step, 0.357243 hours remaining, 234.398438 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: 85600 3870.1256 20611.7223 15040.0726 262.8820 -203159.4544 3023.4535 111.8530 0.0000 52235.2362 -108004.1093 300.1966 -160239.3454 -107640.4329 300.1429 -173.9127 -148.6694 766417.1223 18.7357 19.3090 PRESSURE: 85640 -306.616 139.395 19.1547 85.2129 -150.058 -141.356 21.8507 -160.201 6.268 GPRESSURE: 85640 -257.253 244.338 -21.0912 6.15819 -136.706 -164.099 -7.54562 -110.263 5.5011 PRESSAVG: 85640 -102.485 -17.5264 34.1668 -83.8627 116.063 177.975 50.3635 149.864 76.0161 GPRESSAVG: 85640 -99.1584 -8.47928 34.8506 -88.5783 116.145 183.497 61.9024 147.534 71.3173 TIMING: 85640 CPU: 268.871, 0.00309813/step Wall: 268.871, 0.00309813/step, 0.356595 hours remaining, 234.398438 MB of memory in use. ENERGY: 85640 4037.1842 20424.4252 15039.0065 259.6493 -202963.6579 2859.7539 108.3259 0.0000 52232.9273 -108002.3856 300.1834 -160235.3129 -107632.4108 300.0079 -150.1351 -129.4858 766305.9313 29.8646 29.4346 PRESSURE: 85680 231.11 -305.006 -62.9405 -328.777 -81.5473 58.9259 -76.3104 88.0131 77.387 GPRESSURE: 85680 221.643 -367.278 -14.4386 -247.347 20.6286 97.1577 -87.8131 23.8782 81.6351 PRESSAVG: 85680 102.877 20.5814 -17.5586 -21.1068 -102.199 43.741 -20.6661 44.6147 18.9673 GPRESSAVG: 85680 95.1268 21.1063 -16.1043 -31.1986 -93.4031 30.7691 -27.7716 50.2636 19.7685 TIMING: 85680 CPU: 268.995, 0.00310783/step Wall: 268.995, 0.00310783/step, 0.357677 hours remaining, 234.398438 MB of memory in use. ENERGY: 85680 4005.0708 20537.3359 14935.3683 250.1790 -203231.7562 3139.0190 108.4081 0.0000 52131.3386 -108125.0364 299.5995 -160256.3750 -107757.2408 298.8787 75.6498 107.9690 766819.7721 6.5483 7.1641 PRESSURE: 85720 69.6769 1.19679 131.351 -38.6477 87.6721 -215.688 69.7877 -201.555 -29.8675 GPRESSURE: 85720 49.5149 -31.0221 202.531 -39.7483 170.869 -202.04 59.6703 -179.489 -38.2221 PRESSAVG: 85720 67.1571 9.29254 12.7939 -18.8542 63.0617 17.0228 -32.7051 38.7499 -22.4725 GPRESSAVG: 85720 76.061 0.332969 16.3988 -13.3713 52.3257 22.3303 -30.7054 43.2502 -20.473 TIMING: 85720 CPU: 269.12, 0.00312755/step Wall: 269.12, 0.00312755/step, 0.359912 hours remaining, 234.398438 MB of memory in use. ENERGY: 85720 3998.0129 20465.2524 14962.3172 230.1609 -202760.7443 3009.3629 108.6486 0.0000 51753.4576 -108233.5318 297.4278 -159986.9894 -107869.2956 298.4946 42.4938 60.7207 766701.6910 35.9155 35.9713 PRESSURE: 85760 -48.8727 -32.247 -56.4514 -37.1914 -254.373 219.357 -134.974 197.261 -73.8373 GPRESSURE: 85760 -27.7161 -109.888 -52.2271 101.335 -174.703 175.942 -0.593893 -23.7094 -86.5601 PRESSAVG: 85760 -17.685 28.2265 133.484 -2.67387 -36.8109 3.68047 55.0654 1.61486 15.632 GPRESSAVG: 85760 -32.0342 23.0181 128.58 3.52172 -26.9247 -3.97638 54.8643 2.20461 18.1101 TIMING: 85760 CPU: 269.244, 0.00310644/step Wall: 269.244, 0.00310643/step, 0.357447 hours remaining, 234.398438 MB of memory in use. ENERGY: 85760 3934.9707 20594.8333 15108.6644 274.6059 -203554.4618 3215.6396 111.9932 0.0000 52090.9558 -108222.7990 299.3674 -160313.7548 -107863.9842 298.4432 -125.6943 -96.3263 766259.4256 -12.9546 -13.6162 PRESSURE: 85800 -623.524 39.1559 263.811 10.9897 -277.428 -375.903 216.064 -388.979 -235.883 GPRESSURE: 85800 -613.028 126.469 324.573 14.0546 -281.129 -436.283 62.3004 -460.365 -160.115 PRESSAVG: 85800 -56.4124 14.6363 46.9525 9.23211 71.1922 -84.291 -0.210877 -106.691 15.2875 GPRESSAVG: 85800 -40.5675 23.5453 41.1154 6.53801 57.3286 -81.8071 -3.9565 -99.2064 15.356 TIMING: 85800 CPU: 269.368, 0.00307988/step Wall: 269.368, 0.00307988/step, 0.354358 hours remaining, 234.398438 MB of memory in use. ENERGY: 85800 4089.5697 20512.5746 15081.4781 232.7327 -203076.9929 2979.7636 103.0651 0.0000 51915.6203 -108162.1888 298.3598 -160077.8091 -107802.8768 298.6115 -378.9450 -351.4238 766512.6780 10.0224 10.7057 PRESSURE: 85840 -207.369 -80.6199 -174.815 -94.2321 -447.346 191.798 -215.496 197.201 -579.333 GPRESSURE: 85840 -214.311 -127.587 -59.324 -136.869 -376.658 154.391 -187.345 255.669 -567.205 PRESSAVG: 85840 65.4756 62.3022 40.6647 33.6414 105.285 103.567 -3.33198 107.757 -4.30215 GPRESSAVG: 85840 55.272 57.9846 50.7374 39.0262 114.873 105.47 6.95877 101.044 -4.7264 TIMING: 85840 CPU: 269.492, 0.00310595/step Wall: 269.492, 0.00310594/step, 0.357322 hours remaining, 234.398438 MB of memory in use. ENERGY: 85840 4039.4802 20693.7518 14941.7661 242.5405 -203030.0985 2806.1847 109.9077 0.0000 51846.7180 -108349.7495 297.9638 -160196.4675 -107990.3496 298.8875 -411.3495 -386.0578 767044.7434 55.4862 55.1395 PRESSURE: 85880 -78.4916 207.747 -162.889 210.702 -28.654 -27.5966 -88.1733 -35.1719 83.0324 GPRESSURE: 85880 53.0076 277.303 -279.794 77.6166 -80.6446 -80.9189 -171.887 108.045 72.9936 PRESSAVG: 85880 34.7385 103.925 31.5941 108.686 25.4902 95.7974 39.3038 91.998 22.3119 GPRESSAVG: 85880 45.0799 110.332 25.345 102.172 24.2187 98.9115 38.1889 97.1531 14.6271 TIMING: 85880 CPU: 269.615, 0.00308546/step Wall: 269.615, 0.00308546/step, 0.35493 hours remaining, 234.398438 MB of memory in use. ENERGY: 85880 4017.2696 20571.5530 14984.0582 240.3576 -203503.8313 3098.7155 111.5216 0.0000 52095.2085 -108385.1474 299.3919 -160480.3559 -108020.4978 299.5533 -8.0377 15.1188 765146.3809 27.5135 27.9752 PRESSURE: 85920 120.596 22.8105 -108.15 -19.8908 -47.4809 -77.0574 -17.6345 -64.9782 355.332 GPRESSURE: 85920 89.9963 -91.5527 -32.1948 -102.995 46.2597 -33.4122 81.1834 -68.0898 354.795 PRESSAVG: 85920 -25.6478 41.8419 -74.8174 24.1478 -38.5181 102.518 13.7936 102.2 -10.0344 GPRESSAVG: 85920 -32.3178 35.7092 -68.7694 25.6845 -41.158 100.861 10.6767 97.9829 -1.86351 TIMING: 85920 CPU: 269.739, 0.00308674/step Wall: 269.739, 0.00308674/step, 0.355043 hours remaining, 234.398438 MB of memory in use. ENERGY: 85920 3983.3817 20535.8727 15000.4454 228.1365 -203373.0131 3170.9307 104.6225 0.0000 52047.9526 -108301.6711 299.1203 -160349.6237 -107925.0034 298.9751 142.8157 163.6836 766092.4058 -24.7334 -25.1131 PRESSURE: 85960 -106.846 154.853 -255.065 42.7365 50.5183 -54.4797 -190.453 -3.78892 -540.695 GPRESSURE: 85960 -171.554 172.968 -278.371 -2.20354 98.8897 -36.0368 -279.244 -14.7679 -428.45 PRESSAVG: 85960 39.9301 142.245 -134.615 62.1189 5.60162 94.949 -54.2132 140.837 -17.35 GPRESSAVG: 85960 43.6687 137.303 -140.019 59.7398 7.66975 94.7848 -52.546 141.34 -22.0979 TIMING: 85960 CPU: 269.862, 0.00307868/step Wall: 269.862, 0.00307868/step, 0.354083 hours remaining, 234.398438 MB of memory in use. ENERGY: 85960 4048.1250 20580.1165 14963.8678 244.5458 -203419.2487 3084.7776 112.5004 0.0000 51954.9811 -108430.3344 298.5860 -160385.3155 -108071.9604 298.3474 -199.0076 -167.0380 767803.4479 9.3939 9.7468 WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES PRESSURE: 86000 -149.519 121.317 22.716 46.3601 -197.759 -135.819 -8.05723 -94.7873 184.508 GPRESSURE: 86000 -117.064 -5.74188 62.2986 141.866 -187.328 -177.099 54.9645 50.8375 204.718 PRESSAVG: 86000 -1.61338 128.616 -22.7163 26.6268 37.6595 -63.2147 -15.9152 -8.95722 -71.1656 GPRESSAVG: 86000 -8.50423 143.612 -19.7778 23.881 37.0695 -72.4111 -14.8687 -14.6921 -64.3296 TIMING: 86000 CPU: 270.255, 0.00983367/step Wall: 270.255, 0.00983366/step, 1.13087 hours remaining, 234.398438 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: 86000 3945.1828 20496.0668 14990.5062 228.9150 -203005.9163 3006.0068 111.2882 0.0000 51795.0102 -108432.9403 297.6666 -160227.9505 -108064.3135 298.3495 -54.2567 -33.2249 767808.6825 -11.7065 -11.9214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 PRESSURE: 86040 -665.491 -50.4811 22.7253 -83.3014 85.0942 -39.2553 -33.5127 -18.7411 115.807 GPRESSURE: 86040 -479.675 -30.7685 -52.1416 -91.0372 31.7447 -63.6038 -87.4004 -12.7759 74.0079 PRESSAVG: 86040 -3.95225 -8.9335 50.7203 -60.1068 -75.4421 1.10216 2.11594 29.0891 -33.155 GPRESSAVG: 86040 8.80087 -15.7743 43.919 -57.7015 -75.9022 11.3534 -8.38893 22.8752 -43.4712 TIMING: 86040 CPU: 270.382, 0.00317897/step Wall: 270.382, 0.00317898/step, 0.365547 hours remaining, 234.398438 MB of memory in use. ENERGY: 86040 4041.2865 20569.8877 14979.2859 224.4560 -203021.2582 2980.0471 108.1901 0.0000 51827.1950 -108290.9100 297.8516 -160118.1049 -107928.6688 297.6736 -154.8631 -124.6406 768580.5477 -37.5164 -36.8575 PRESSURE: 86080 336.379 183.885 96.323 192.476 128.321 43.7461 28.4889 63.796 367.453 GPRESSURE: 86080 294.162 219.609 127.59 205.542 207.489 39.7812 95.7333 -12.1326 394.73 PRESSAVG: 86080 34.1232 -9.18491 -25.8737 -20.7523 11.9235 -101.456 -89.0799 -75.6226 18.7794 GPRESSAVG: 86080 27.9733 -15.0492 -12.4575 -23.8661 10.8708 -103.286 -82.5047 -57.5228 25.524 TIMING: 86080 CPU: 270.506, 0.00308808/step Wall: 270.506, 0.00308808/step, 0.35506 hours remaining, 234.398438 MB of memory in use. ENERGY: 86080 4000.5608 20606.8807 14894.0226 251.7492 -203385.3416 3483.8015 102.7838 0.0000 51740.0512 -108305.4918 297.3508 -160045.5430 -107946.0173 297.9126 277.3844 298.7938 767313.7996 21.6087 21.4560 PRESSURE: 86120 35.4203 100.231 -31.0427 128.013 85.1411 -229.202 -18.9179 -180.522 -427.377 GPRESSURE: 86120 94.1067 113.888 -75.8199 114.879 117.93 -177.34 38.3494 -168.194 -441.067 PRESSAVG: 86120 -62.3712 14.8079 163.889 35.069 9.231 -6.12744 147.548 16.3257 -11.2552 GPRESSAVG: 86120 -59.3839 19.2077 152.812 39.9097 7.2676 -0.974987 153.511 2.93123 -11.8657 TIMING: 86120 CPU: 270.63, 0.00311171/step Wall: 270.63, 0.00311171/step, 0.357743 hours remaining, 234.398438 MB of memory in use. ENERGY: 86120 3982.1982 20538.6190 14913.5086 242.9081 -203425.6800 3316.2865 109.1395 0.0000 52040.0909 -108282.9291 299.0751 -160323.0201 -107918.3560 298.2375 -102.2718 -76.3433 767810.7989 -21.4651 -21.3273 PRESSURE: 86160 -251.48 -202.638 37.085 -138.228 167.253 -209.885 78.3426 -192.546 -63.1921 GPRESSURE: 86160 -231.445 -176.386 -8.70675 -136.125 155.573 -31.4508 58.4609 -176.146 10.4861 PRESSAVG: 86160 -78.8471 -27.1087 95.4968 16.9196 54.8098 -13.7917 130.385 29.2849 -62.9518 GPRESSAVG: 86160 -75.1054 -32.3223 93.3044 25.338 57.5577 -18.6671 122.558 31.2801 -68.8574 TIMING: 86160 CPU: 270.754, 0.00307916/step Wall: 270.754, 0.00307915/step, 0.353966 hours remaining, 234.398438 MB of memory in use. ENERGY: 86160 3996.4124 20559.9433 15040.7076 235.3890 -203444.9573 3352.3552 104.7909 0.0000 51866.5896 -108288.7693 298.0780 -160155.3589 -107929.0413 298.5355 -49.1395 -21.7952 767750.8735 -28.9964 -28.8017 PRESSURE: 86200 -197.885 6.0507 168.856 42.1629 -167.286 -0.72761 154.755 -3.05213 263.279 GPRESSURE: 86200 -150.447 -5.22972 114.865 27.8687 -167.856 -55.4278 20.9299 -18.1686 289.096 PRESSAVG: 86200 -59.352 -88.6153 34.7004 -28.1262 74.1504 16.8348 40.8569 37.234 -63.8927 GPRESSAVG: 86200 -64.9973 -83.7179 36.0692 -45.9587 73.103 17.628 46.2881 43.3474 -58.7038 TIMING: 86200 CPU: 270.877, 0.00307248/step Wall: 270.877, 0.00307249/step, 0.353165 hours remaining, 234.398438 MB of memory in use. ENERGY: 86200 4012.8000 20605.8138 14987.4055 244.5364 -203166.7455 3029.8498 105.2635 0.0000 51834.4042 -108346.6722 297.8930 -160181.0764 -107979.9047 298.1433 -33.9640 -9.7359 768137.2456 -16.3648 -16.8660 PRESSURE: 86240 -167.079 105.94 -37.1716 138.33 40.7587 -161.719 -79.5822 -192.971 -61.3535 GPRESSURE: 86240 -88.2814 -0.916027 -139.024 153.497 -4.24762 -175.933 73.8976 -196.891 -21.7377 PRESSAVG: 86240 -98.5521 -93.5498 70.8806 -59.4718 19.0033 -6.91577 37.1007 -19.894 55.536 GPRESSAVG: 86240 -101.242 -98.7934 69.3665 -53.7756 17.8677 -8.42573 46.799 -26.7174 59.6468 TIMING: 86240 CPU: 271.001, 0.00309969/step Wall: 271.001, 0.00309969/step, 0.356258 hours remaining, 234.398438 MB of memory in use. ENERGY: 86240 3981.6439 20547.5844 14948.7151 238.3381 -203091.8181 2957.1255 109.1549 0.0000 51895.6805 -108413.5756 298.2452 -160309.2560 -108056.2563 298.5845 -62.5580 -38.0889 767178.6284 -8.0042 -7.9093 PRESSURE: 86280 -424.727 102.643 -48.5383 53.1737 410.726 123.358 -85.8704 59.4999 -631.609 GPRESSURE: 86280 -347.356 115.85 -70.9421 132.237 422.387 153.373 -47.3093 -82.4037 -650.167 PRESSAVG: 86280 44.2692 -14.0691 -96.6529 -23.8568 140.988 71.1851 -132.272 26.1231 -57.1719 GPRESSAVG: 86280 42.7338 -12.2368 -90.8417 -20.9869 144.791 72.3062 -148.577 18.926 -59.999 TIMING: 86280 CPU: 271.124, 0.00308699/step Wall: 271.124, 0.00308699/step, 0.354764 hours remaining, 234.398438 MB of memory in use. ENERGY: 86280 4079.3128 20604.5889 14924.6673 243.9302 -203411.1978 3268.3064 111.9316 0.0000 51867.8830 -108310.5777 298.0854 -160178.4606 -107949.0531 299.0152 -215.2032 -191.7119 766749.9824 42.6950 42.5086 PRESSURE: 86320 -130.296 114.887 312.58 76.5265 -179.272 -77.7948 271.925 -118.007 270.21 GPRESSURE: 86320 -144.061 102.527 314.79 -68.9768 -86.9305 100.819 141.757 -118.933 271.21 PRESSAVG: 86320 -75.6557 46.166 -18.4214 -2.89927 -87.6176 34.9662 -58.4337 -31.8852 -25.9494 GPRESSAVG: 86320 -67.8113 54.9003 -21.0815 -7.24328 -92.5889 29.4755 -51.5781 -17.4566 -28.9457 TIMING: 86320 CPU: 271.247, 0.00307965/step Wall: 271.247, 0.00307965/step, 0.353886 hours remaining, 234.398438 MB of memory in use. ENERGY: 86320 4035.9559 20410.1828 15018.6686 241.9843 -203163.6138 3074.2708 112.1123 0.0000 51759.8957 -108510.5436 297.4648 -160270.4393 -108152.9201 297.8459 -13.1194 13.4063 766466.7193 -63.0743 -63.1153 PRESSURE: 86360 22.7834 223.594 -44.8609 180.194 -70.1646 365.443 -13.2591 351.685 110.475 GPRESSURE: 86360 50.548 269.534 8.21605 78.9926 -70.4556 336.202 61.4122 425.681 167.044 PRESSAVG: 86360 30.0137 35.3778 -70.3546 -6.12743 -48.9145 131.386 -89.3714 121.752 32.3479 GPRESSAVG: 86360 18.861 37.0226 -66.1677 -8.07863 -45.2182 142.812 -89.2231 124.224 38.4198 TIMING: 86360 CPU: 271.371, 0.00309603/step Wall: 271.371, 0.00309603/step, 0.355734 hours remaining, 234.398438 MB of memory in use. ENERGY: 86360 3955.5028 20524.9979 14937.8204 269.9172 -203173.9027 3056.4328 106.3432 0.0000 51851.0127 -108471.8757 297.9885 -160322.8884 -108108.3189 297.9337 21.0311 49.0454 766366.0879 4.4824 4.0209 PRESSURE: 86400 272.309 -65.174 -260.706 -129.143 257.49 -112.143 -179.971 -164.137 183.416 GPRESSURE: 86400 212.117 -160.085 -319.271 -59.935 358.159 -84.7719 -119.799 -188.117 228.737 PRESSAVG: 86400 -119.861 -25.5239 -80.9859 -84.1267 159.813 146.715 -10.2471 112.556 -49.3374 GPRESSAVG: 86400 -112.141 -36.4226 -76.9351 -78.1986 158.329 132.887 -17.6352 108.433 -55.2665 TIMING: 86400 CPU: 271.494, 0.00307385/step Wall: 271.494, 0.00307386/step, 0.353152 hours remaining, 234.398438 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: 86400 3984.6705 20612.0412 14920.2873 253.8088 -203470.3229 3264.2513 112.9827 0.0000 51980.6219 -108341.6591 298.7333 -160322.2810 -107984.3131 297.9699 237.7381 266.3376 765373.7553 -3.1286 -3.0261 PRESSURE: 86440 140.249 -4.22857 -375.543 -24.6316 23.5184 -40.3772 -289.025 -57.5183 214.027 GPRESSURE: 86440 118.724 75.6454 -345.257 69.2572 85.4621 -28.2556 -301.296 -39.1779 233.317 PRESSAVG: 86440 -35.1435 -13.0004 -222.601 -51.3496 -82.3464 8.39619 -140.344 -22.3439 54.0383 GPRESSAVG: 86440 -35.1377 -12.3393 -223.903 -50.7501 -81.3296 14.9161 -128.852 -31.7739 51.7436 TIMING: 86440 CPU: 271.619, 0.00312372/step Wall: 271.619, 0.00312372/step, 0.358846 hours remaining, 234.398438 MB of memory in use. ENERGY: 86440 4012.6015 20622.9127 14996.2053 266.7061 -203156.8849 3041.1204 107.8157 0.0000 51855.2119 -108254.3113 298.0126 -160109.5233 -107897.8586 298.2538 125.9314 145.8343 765795.6593 -21.1505 -21.5746 PRESSURE: 86480 -32.3434 -48.6823 173.203 -37.7554 34.8918 203.351 173.608 198.933 -14.3639 GPRESSURE: 86480 28.0018 -69.7514 176.623 29.7749 -6.45315 214.311 189.249 158.522 67.6608 PRESSAVG: 86480 -19.7262 -88.3939 -82.6496 -95.4054 83.3189 70.8099 -34.0548 51.5359 22.2373 GPRESSAVG: 86480 -18.4719 -85.83 -87.6684 -95.0287 79.8184 68.3796 -43.9938 53.1889 24.1904 TIMING: 86480 CPU: 271.742, 0.00307892/step Wall: 271.742, 0.00307892/step, 0.353665 hours remaining, 234.398438 MB of memory in use. ENERGY: 86480 4014.3218 20342.6642 14940.3799 220.5432 -202980.5491 2985.3528 106.5628 0.0000 52148.3978 -108222.3266 299.6976 -160370.7244 -107856.3771 298.8792 -3.9385 29.7365 766649.1850 28.6100 28.5123 PRESSURE: 86520 191.92 21.5872 -217.963 18.5519 -303.724 -30.9987 -260.32 13.8194 -161.624 GPRESSURE: 86520 151.259 5.57679 -203.207 102.015 -220.692 2.63197 -172.792 49.6166 -138.058 PRESSAVG: 86520 10.5874 31.3761 36.6705 35.9107 -31.7817 54.7892 3.60871 81.3676 20.0412 GPRESSAVG: 86520 6.98856 25.69 32.5568 45.6609 -27.3652 58.142 8.64486 92.9278 17.6393 TIMING: 86520 CPU: 271.866, 0.00308778/step Wall: 271.866, 0.00308778/step, 0.354649 hours remaining, 234.398438 MB of memory in use. ENERGY: 86520 3990.8964 20595.2650 14884.3989 256.6069 -203089.2156 2971.9025 114.1151 0.0000 52013.4465 -108262.5844 298.9220 -160276.0308 -107899.2892 298.3258 -91.1428 -69.1637 765525.7519 -0.3844 -0.9125 PRESSURE: 86560 -376.578 -100.4 250.255 -90.1422 -47.4579 -48.9347 159.61 -55.0377 -120.91 GPRESSURE: 86560 -298.763 -82.7081 243.823 -98.315 -20.6788 -85.0556 149.231 -35.4266 -137.865 PRESSAVG: 86560 -37.1798 -26.1284 54.3515 -22.2083 69.4353 -53.3416 -9.20939 -32.1097 -7.78667 GPRESSAVG: 86560 -40.3972 -23.8378 59.864 -32.6961 67.1402 -58.3587 -9.04002 -32.5555 -2.70094 TIMING: 86560 CPU: 271.99, 0.00310479/step Wall: 271.99, 0.00310479/step, 0.356568 hours remaining, 234.398438 MB of memory in use. ENERGY: 86560 3988.6372 20558.6205 14909.1446 243.5705 -202845.0287 2814.0436 113.0240 0.0000 52026.8130 -108191.1753 298.9988 -160217.9882 -107826.9696 298.7210 -181.6485 -152.4354 765344.9822 8.1563 8.0140 PRESSURE: 86600 -147.507 195.383 -1.8658 197.385 -66.0186 158.976 -88.2931 154.999 -452.632 GPRESSURE: 86600 -185.064 146.433 -17.322 116.398 44.26 168.942 -53.5649 260.131 -425.52 PRESSAVG: 86600 4.8292 41.5893 111.869 45.1393 -42.8499 101.153 20.0356 96.9094 14.2919 GPRESSAVG: 86600 11.6264 37.3813 110.111 40.1208 -41.776 100.293 15.5142 92.7809 9.16737 TIMING: 86600 CPU: 272.114, 0.00311089/step Wall: 272.114, 0.0031109/step, 0.357235 hours remaining, 234.398438 MB of memory in use. ENERGY: 86600 4020.2003 20554.6138 14967.0046 258.0535 -202514.2727 2691.1142 109.6309 0.0000 51732.8790 -108180.7765 297.3096 -159913.6555 -107808.2317 297.8859 -222.0527 -188.7748 766437.5033 -7.9096 -6.9941 PRESSURE: 86640 -167.722 -30.3414 14.8726 -68.8928 -198.535 8.71519 5.06465 41.9806 -0.0785652 GPRESSURE: 86640 -86.9082 49.9886 52.0814 32.0024 -190.029 -102.045 -11.4751 -0.446974 -27.8846 PRESSAVG: 86640 38.3711 21.2162 78.1639 1.41361 27.0125 21.3808 24.608 30.9333 5.072 GPRESSAVG: 86640 31.6342 28.0677 83.0059 14.4929 28.2125 24.4571 27.2144 30.153 9.08319 TIMING: 86640 CPU: 272.237, 0.00307034/step Wall: 272.237, 0.00307034/step, 0.352543 hours remaining, 234.398438 MB of memory in use. ENERGY: 86640 4064.3814 20563.3753 14903.6797 248.1666 -202770.8816 2915.8413 106.8712 0.0000 51733.0188 -108235.5472 297.3104 -159968.5660 -107877.8730 297.4225 -122.1119 -101.6074 765948.5229 23.4852 22.9766 PRESSURE: 86680 98.6908 -72.0561 121.381 -103.353 -147.535 119.653 126.969 90.9541 13.8262 GPRESSURE: 86680 68.4469 -10.5717 80.2473 -189.149 -45.9716 227.102 27.1372 74.5331 28.8548 PRESSAVG: 86680 -161.846 19.5412 12.9474 -4.42059 81.6243 0.878609 20.7701 -4.40249 -38.4377 GPRESSAVG: 86680 -159.283 16.5142 12.1225 -4.10829 77.5751 -1.72832 24.2024 -11.3468 -35.1985 TIMING: 86680 CPU: 272.36, 0.00307622/step Wall: 272.36, 0.00307622/step, 0.353185 hours remaining, 234.398438 MB of memory in use. ENERGY: 86680 3954.7060 20480.3697 14921.4342 260.7844 -202466.4703 2795.7201 107.0967 0.0000 51793.4226 -108152.9366 297.6575 -159946.3592 -107793.9119 297.8827 -11.6728 17.1100 766286.8750 -39.5531 -38.9689 PRESSURE: 86720 -76.3461 14.2963 -32.0291 -26.8603 286.5 35.4566 -25.6381 27.165 255.561 GPRESSURE: 86720 -25.0489 45.118 -11.687 -98.2113 299.221 71.1186 23.3568 -89.0343 257.146 PRESSAVG: 86720 30.05 12.4004 29.5624 -30.8622 -53.7349 -15.5192 37.5608 -31.7002 -6.5056 GPRESSAVG: 86720 25.7623 9.93485 29.2115 -36.356 -47.2108 -15.9633 30.1289 -15.9878 -9.9295 TIMING: 86720 CPU: 272.484, 0.00309766/step Wall: 272.484, 0.00309766/step, 0.355612 hours remaining, 234.398438 MB of memory in use. ENERGY: 86720 3991.6927 20605.0138 14947.3043 252.9559 -202598.5624 2821.6281 114.1362 0.0000 51713.3116 -108152.5197 297.1971 -159865.8313 -107806.4955 298.0149 155.2384 177.1063 766079.3336 -10.0635 -10.4593 PRESSURE: 86760 146.905 -116.483 460.925 -150.257 77.442 4.6758 419.169 32.8237 -264.077 GPRESSURE: 86760 217.832 -51.92 278.127 -117.339 111.678 12.1524 396.225 72.0572 -263.957 PRESSAVG: 86760 -28.4723 12.8437 75.3663 -29.6608 -18.8518 65.989 54.6759 75.1944 5.79843 GPRESSAVG: 86760 -13.6117 16.3408 74.893 -34.3739 -29.1646 70.7017 64.4095 59.1458 3.71344 TIMING: 86760 CPU: 272.607, 0.00307422/step Wall: 272.607, 0.00307422/step, 0.352887 hours remaining, 234.398438 MB of memory in use. ENERGY: 86760 3976.6645 20537.9859 14881.7425 249.7228 -202685.6153 2771.7698 119.3547 0.0000 52074.7207 -108073.6543 299.2741 -160148.3750 -107718.1288 298.4158 -13.2434 21.8508 765810.9632 -13.8419 -13.0210 PRESSURE: 86800 6.6561 87.1518 -79.9529 116.364 137.664 -121.699 -108.21 -103.313 475.351 GPRESSURE: 86800 14.8432 -23.9995 -40.5115 212.541 196.581 -115.106 -12.6129 -116.282 477.345 PRESSAVG: 86800 1.30645 3.16913 37.6767 2.83828 26.1657 -40.1773 2.36955 -22.8383 -1.66156 GPRESSAVG: 86800 -8.8967 0.478974 38.0508 8.32914 33.0087 -36.3819 -4.24338 -16.4085 0.646528 TIMING: 86800 CPU: 272.73, 0.00308405/step Wall: 272.73, 0.00308405/step, 0.35398 hours remaining, 234.398438 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: 86800 3945.5893 20485.5156 14914.5073 242.4289 -202905.1516 3360.6395 99.7752 0.0000 51857.7229 -107998.9729 298.0270 -159856.6958 -107635.5632 298.7102 206.5568 229.5897 766506.5833 8.6035 8.2528 PRESSURE: 86840 -371.528 76.5723 -23.1798 177.696 -262.803 -19.9942 -51.8562 23.2884 -21.0507 GPRESSURE: 86840 -258.517 -62.0072 19.6 144.978 -256.225 -91.4597 -153.799 -23.9223 -53.9753 PRESSAVG: 86840 104.269 -100.482 -91.4215 -25.0882 -118.054 -39.228 -110.352 -22.8349 9.0216 GPRESSAVG: 86840 108.985 -100.314 -91.1861 -14.7249 -121.557 -55.1906 -106.559 -28.6766 7.86913 TIMING: 86840 CPU: 272.854, 0.00308569/step Wall: 272.854, 0.00308569/step, 0.354134 hours remaining, 234.398438 MB of memory in use. ENERGY: 86840 4070.4533 20416.8522 14973.7714 247.6508 -202744.6352 3041.8649 104.9237 0.0000 51828.7446 -108060.3744 297.8605 -159889.1190 -107702.9880 298.3428 -218.4607 -189.5724 767382.9826 -1.5880 -1.5677 PRESSURE: 86880 -288.033 -340.593 -125.471 -256.669 -475.63 -38.0635 -139.011 102.341 -155.303 GPRESSURE: 86880 -336.911 -279.613 -62.7983 -101.693 -402.768 -105.976 -89.8401 182.222 -80.4668 PRESSAVG: 86880 55.9528 -118.569 43.8224 -22.7689 -28.909 -41.9475 5.93245 62.0452 34.186 GPRESSAVG: 86880 47.4215 -119.346 38.7281 -29.879 -27.3386 -34.4 5.98866 70.5735 42.4299 TIMING: 86880 CPU: 272.977, 0.00307438/step Wall: 272.977, 0.00307438/step, 0.352802 hours remaining, 234.398438 MB of memory in use. ENERGY: 86880 4071.7150 20452.0957 14898.6234 258.4840 -203197.9739 2949.8717 101.4619 0.0000 52294.3677 -108171.3546 300.5364 -160465.7222 -107804.2647 299.2408 -306.3221 -273.3822 767140.6661 20.4099 20.8376 PRESSURE: 86920 -193.037 28.3841 -247.055 76.0938 -366.633 -280.876 -195.477 -152.516 -366.917 GPRESSURE: 86920 -139.249 26.1991 -306.097 97.5533 -358.231 -178.967 -180.869 -106.31 -383.595 PRESSAVG: 86920 27.3033 -15.536 13.1449 49.0223 -106.13 -227.528 36.1832 -80.8632 43.2977 GPRESSAVG: 86920 36.5113 -12.5946 13.2819 50.3579 -107.091 -223.701 36.8664 -76.2476 33.3168 TIMING: 86920 CPU: 273.1, 0.00307316/step Wall: 273.1, 0.00307316/step, 0.352629 hours remaining, 234.398438 MB of memory in use. ENERGY: 86920 4008.4831 20498.9571 14924.9765 239.7981 -202548.0504 2668.0329 110.4680 0.0000 51993.8956 -108103.4390 298.8096 -160097.3347 -107746.4454 299.4743 -308.8624 -293.6916 768199.1446 -11.8431 -12.4210 PRESSURE: 86960 43.2915 75.403 -95.3165 59.0044 -94.0521 -112.733 -22.1834 -45.3889 -521.845 GPRESSURE: 86960 -87.6388 20.5995 -109.763 100.252 16.4243 -117.598 -49.7724 -19.3942 -423.431 PRESSAVG: 86960 19.7376 -9.37761 -95.9699 10.6074 -69.9477 -176.856 -29.4048 -74.9453 -55.3848 GPRESSAVG: 86960 12.7717 -8.00897 -94.43 -1.48042 -61.6779 -177.802 -28.0809 -84.5045 -55.8771 TIMING: 86960 CPU: 273.222, 0.00306649/step Wall: 273.222, 0.00306649/step, 0.351829 hours remaining, 234.398438 MB of memory in use. ENERGY: 86960 4037.9533 20409.4047 14859.0884 249.4333 -203013.2334 3059.2480 108.4955 0.0000 52206.8542 -108082.7560 300.0335 -160289.6102 -107709.4747 298.6249 -190.8684 -164.8817 766402.1191 -35.1983 -34.9278 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: 87000 -147.797 169.49 -210.519 66.247 -8.55221 92.077 -83.7433 49.5002 206.421 GPRESSURE: 87000 -66.5678 197.519 -190.876 87.8525 30.3178 137.842 -31.7526 -34.4538 167.199 PRESSAVG: 87000 104.357 17.7026 -55.0191 -50.8273 -17.2133 -48.1768 41.8936 -24.5574 44.2347 GPRESSAVG: 87000 104.187 19.7079 -47.4571 -34.8934 -11.9638 -47.1764 42.8497 -16.6597 38.2294 TIMING: 87000 CPU: 273.418, 0.0048865/step Wall: 273.418, 0.0048865/step, 0.56059 hours remaining, 234.398438 MB of memory in use. ENERGY: 87000 4093.6204 20452.2261 14913.3540 230.5135 -202932.3160 3086.8604 98.7894 0.0000 51869.1867 -108187.7654 298.0929 -160056.9521 -107826.8814 298.2780 16.6907 43.6497 766643.7397 43.7929 43.4843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 PRESSURE: 87040 -4.64753 82.3299 -182.168 -17.4057 -236.076 10.7943 -22.0006 -151.628 32.1273 GPRESSURE: 87040 78.8447 96.7978 -259.381 -87.5048 -235.714 -57.6912 59.3967 -5.25468 31.36 PRESSAVG: 87040 -3.47268 112.398 -91.2283 7.43826 41.9379 107.585 60.3121 -10.4084 -71.9898 GPRESSAVG: 87040 -0.702096 113.028 -92.4228 -8.40005 30.9177 101.146 54.5299 -2.8261 -64.2047 TIMING: 87040 CPU: 273.543, 0.00312977/step Wall: 273.543, 0.00312976/step, 0.359019 hours remaining, 234.398438 MB of memory in use. ENERGY: 87040 4021.4436 20598.5327 14897.7077 236.3292 -203147.1250 3200.4328 109.6145 0.0000 51924.6385 -108158.4262 298.4116 -160083.0646 -107800.4997 299.2071 -69.5320 -41.8364 765931.1756 -11.1749 -11.3297 PRESSURE: 87080 -389.492 -14.3503 -379.945 -103.469 -34.2849 -42.2092 -206.639 -186.544 5.78622 GPRESSURE: 87080 -394.987 -36.9861 -427.706 -86.5612 -63.3712 27.0322 -201.429 -93.6764 100.549 PRESSAVG: 87080 7.09231 90.292 -44.5198 0.0652738 70.568 110.714 118.019 -30.6942 -0.885623 GPRESSAVG: 87080 2.47372 90.3334 -50.5793 12.4791 68.4254 114.867 118.436 -45.9217 5.13873 TIMING: 87080 CPU: 273.666, 0.00308497/step Wall: 273.666, 0.00308497/step, 0.353846 hours remaining, 234.398438 MB of memory in use. ENERGY: 87080 4063.6660 20518.8507 14934.3076 256.3598 -202991.7575 2914.2485 114.5868 0.0000 52031.3296 -108158.4084 299.0248 -160189.7381 -107795.3926 298.2435 -139.3301 -119.2696 765407.8701 25.5916 25.3459 PRESSURE: 87120 -198.386 35.2512 -200.931 -51.4026 80.673 -22.7469 -113.954 -94.7167 -65.5787 GPRESSURE: 87120 -216.168 22.8172 -167.889 -2.45453 142.044 4.41591 -121.055 -184.147 -41.9863 PRESSAVG: 87120 -110.559 94.3355 -147.418 7.30456 -36.9188 32.7308 -0.861873 -89.7049 131.141 GPRESSAVG: 87120 -107.169 103.104 -138.796 4.44251 -34.4361 35.2554 -6.55828 -93.743 126.746 TIMING: 87120 CPU: 273.789, 0.00307613/step Wall: 273.789, 0.00307613/step, 0.352798 hours remaining, 234.398438 MB of memory in use. ENERGY: 87120 4007.7981 20527.1929 14905.6969 234.4384 -202920.5934 2973.1038 115.9494 0.0000 52019.0481 -108137.3656 298.9542 -160156.4138 -107781.3510 298.8150 -61.0973 -38.7034 765831.5770 -5.4455 -4.9531 PRESSURE: 87160 -324.267 1.94803 -151.184 -78.2168 213.374 -29.1532 -138.68 -35.9401 173.739 GPRESSURE: 87160 -319.21 -68.1139 -125.961 -111.901 302.323 -38.4478 -104.906 -4.36771 159.587 PRESSAVG: 87160 -14.0308 -34.3411 -63.9724 -123.122 147.876 111.542 -27.48 75.6084 -51.9393 GPRESSAVG: 87160 -13.3562 -40.4159 -71.9508 -128.036 151.475 114.633 -24.1698 78.6224 -56.4186 TIMING: 87160 CPU: 273.913, 0.00308355/step Wall: 273.913, 0.00308355/step, 0.353614 hours remaining, 234.398438 MB of memory in use. ENERGY: 87160 4010.0467 20618.7474 14935.6719 240.0608 -203227.2874 3055.6813 111.8022 0.0000 52016.1131 -108239.1639 298.9373 -160255.2770 -107880.0412 298.9471 20.9484 47.5666 765327.3736 27.3020 27.2335 PRESSURE: 87200 167.932 -6.67653 3.94318 -23.7384 -129.652 200.375 -109.315 248.87 290.761 GPRESSURE: 87200 180.663 -15.4944 -30.2799 -6.99326 -71.2609 137.445 -71.6302 378.484 294.734 PRESSAVG: 87200 -115.015 -81.347 -15.602 -123.752 46.2985 10.6576 -68.4786 39.9667 44.7162 GPRESSAVG: 87200 -120.567 -93.1154 -15.6622 -109.938 46.2004 -1.21607 -72.394 51.7288 51.9523 TIMING: 87200 CPU: 274.035, 0.00306748/step Wall: 274.035, 0.00306748/step, 0.351738 hours remaining, 234.398438 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: 87200 3992.5735 20563.6895 14908.7803 254.1788 -203158.0131 2973.3077 106.1553 0.0000 52085.2229 -108274.1052 299.3345 -160359.3280 -107910.4444 298.8626 109.6807 134.7121 766051.8793 -8.0000 -7.4715 PRESSURE: 87240 -284.97 -77.8098 295.392 -70.9248 82.9288 -56.4086 151.617 -1.7299 -116.605 GPRESSURE: 87240 -284.606 -121.364 363.204 -58.6819 121.342 -74.1493 218.665 44.7862 -67.498 PRESSAVG: 87240 -14.6205 -26.9589 189.156 -29.8363 111.707 -30.8516 54.3108 25.582 22.3006 GPRESSAVG: 87240 -8.22376 -22.3799 194.596 -28.3893 108.701 -17.9004 56.3673 17.2595 17.2978 TIMING: 87240 CPU: 274.159, 0.00308502/step Wall: 274.159, 0.00308502/step, 0.353715 hours remaining, 234.398438 MB of memory in use. ENERGY: 87240 4012.7057 20564.7520 14899.8607 255.7070 -202994.7627 2888.8331 111.4079 0.0000 51981.9363 -108279.5600 298.7409 -160261.4963 -107915.9279 298.9411 -106.2153 -76.9209 765867.1894 39.7957 39.2583 PRESSURE: 87280 -110.54 81.7056 -22.0406 115.697 -359.076 24.1903 -113.351 39.7007 -178.178 GPRESSURE: 87280 -109.394 124.455 -9.41176 113.543 -323.272 35.18 38.5169 41.477 -143.791 PRESSAVG: 87280 -54.1128 84.4131 107.378 102.802 39.9925 64.1167 -17.2867 89.5247 4.23817 GPRESSAVG: 87280 -53.86 88.5495 100.614 89.7078 43.135 53.4659 -3.84336 89.3236 3.74555 TIMING: 87280 CPU: 274.283, 0.00309416/step Wall: 274.283, 0.00309416/step, 0.354728 hours remaining, 234.398438 MB of memory in use. ENERGY: 87280 4047.4250 20547.0538 14868.0639 252.8272 -203158.4470 2922.5868 107.9763 0.0000 52119.0392 -108293.4749 299.5288 -160412.5140 -107934.5610 299.1758 -215.9313 -192.1525 766980.5390 -3.2941 -2.3265 PRESSURE: 87320 3.82383 66.4467 10.6227 103.679 99.5927 -59.4121 -40.7693 -66.7819 295.603 GPRESSURE: 87320 79.0222 62.758 49.5785 110.026 180.848 -40.056 -135.437 -161.438 207.213 PRESSAVG: 87320 -24.0263 111.214 152.121 145.401 77.5826 -8.16801 83.3078 2.67925 10.1626 GPRESSAVG: 87320 -28.4684 102.572 147.046 144.394 73.2848 -0.621333 81.6775 0.254958 18.5922 TIMING: 87320 CPU: 274.406, 0.00307726/step Wall: 274.406, 0.00307726/step, 0.352757 hours remaining, 234.398438 MB of memory in use. ENERGY: 87320 4017.6323 20616.7965 14961.2402 249.4442 -203355.6477 3153.7120 108.6652 0.0000 51988.1155 -108260.0419 298.7764 -160248.1573 -107903.7291 299.2525 133.0065 155.6942 765146.6496 21.2396 21.1362 PRESSURE: 87360 -189.206 90.8604 108.018 136.747 154.133 79.7328 90.5273 56.2136 -147.181 GPRESSURE: 87360 -35.3172 71.721 135.442 59.2398 81.9608 167.845 133.297 196.001 -135.994 PRESSAVG: 87360 -0.274067 26.006 -12.6892 72.6511 60.7347 -38.6834 -33.7037 -55.7334 -40.8361 GPRESSAVG: 87360 4.64402 38.1735 -10.9664 79.1592 67.6307 -42.4149 -39.1331 -57.9383 -51.6358 TIMING: 87360 CPU: 274.529, 0.00309195/step Wall: 274.529, 0.00309195/step, 0.354406 hours remaining, 234.398438 MB of memory in use. ENERGY: 87360 4018.7999 20539.5201 14806.9590 247.8313 -203310.5405 3087.1431 114.8938 0.0000 52223.8819 -108271.5113 300.1314 -160495.3933 -107900.7165 299.0906 -60.7513 -29.7836 765386.6070 6.5415 6.8796 PRESSURE: 87400 -86.6297 49.3574 34.0126 66.521 -35.8345 148.632 28.3347 97.2697 105.269 GPRESSURE: 87400 -53.0748 54.0176 71.7863 104.701 49.55 26.3273 5.53355 221.964 74.5899 PRESSAVG: 87400 -43.643 38.0307 7.84283 67.4812 31.9652 77.346 -24.7562 37.1015 15.6542 GPRESSAVG: 87400 -42.6533 30.6118 16.2716 70.2477 28.6784 80.6521 -34.594 34.7136 16.4783 TIMING: 87400 CPU: 274.653, 0.00310151/step Wall: 274.653, 0.00310151/step, 0.355468 hours remaining, 234.398438 MB of memory in use. ENERGY: 87400 3933.4235 20555.0615 14879.1258 249.3002 -203469.7385 3314.7831 114.9152 0.0000 52112.0828 -108311.0464 299.4889 -160423.1292 -107945.8748 299.0630 -5.7318 23.6884 766891.1704 1.3255 0.8345 PRESSURE: 87440 180.522 131.847 -139.349 115.081 224.787 180.606 -97.7934 123.543 669.778 GPRESSURE: 87440 222.858 56.8997 -205.435 178.292 220.459 185.953 -37.4134 169.937 711.804 PRESSAVG: 87440 -50.9552 10.8269 10.2833 17.5453 -12.7418 49.9803 36.6254 8.54071 -1.12551 GPRESSAVG: 87440 -53.4719 14.8759 9.27279 14.0822 -14.3453 46.2216 48.821 20.0626 3.11752 TIMING: 87440 CPU: 274.777, 0.00309841/step Wall: 274.777, 0.0030984/step, 0.355077 hours remaining, 234.398438 MB of memory in use. ENERGY: 87440 3951.2123 20584.8043 14895.6029 251.9698 -203490.4180 3600.2945 115.6714 0.0000 51846.7385 -108244.1244 297.9639 -160090.8629 -107885.2062 298.4770 358.3624 385.0404 768037.2258 -21.6075 -21.5666 PRESSURE: 87480 -116.377 176.16 -119.701 139.634 25.599 -97.2715 -104.581 -140.18 278.468 GPRESSURE: 87480 -29.0421 140.318 -111.146 151.382 44.5646 -118.878 -10.2081 -148.627 258.518 PRESSAVG: 87480 -24.4882 25.8755 -3.47108 1.06984 85.8844 -25.7779 32.4668 -76.5575 25.4625 GPRESSAVG: 87480 -24.4572 20.5742 -5.47118 -4.02583 87.0371 -28.5539 34.5193 -84.9644 25.3853 TIMING: 87480 CPU: 274.901, 0.00308653/step Wall: 274.901, 0.00308653/step, 0.353682 hours remaining, 234.398438 MB of memory in use. ENERGY: 87480 4041.9351 20447.2580 14913.9778 245.2372 -203387.4972 3302.2988 108.7832 0.0000 52028.3456 -108299.6614 299.0076 -160328.0070 -107937.7214 298.0871 62.5636 91.3468 768383.5940 28.9529 29.3217 PRESSURE: 87520 -104.004 107.591 16.972 55.9346 479.287 -296.358 6.20169 -232.916 10.2781 GPRESSURE: 87520 -69.5846 168.122 8.43754 39.7836 478.007 -300.608 85.7111 -154.262 44.3234 PRESSAVG: 87520 -117.913 -47.8894 4.83944 -97.4797 146.001 -66.4635 9.49478 -56.552 -43.4405 GPRESSAVG: 87520 -116.845 -37.9192 0.17874 -97.3892 148.711 -63.5406 -4.08963 -65.0169 -47.1859 TIMING: 87520 CPU: 275.025, 0.00310461/step Wall: 275.025, 0.00310461/step, 0.355719 hours remaining, 234.398438 MB of memory in use. ENERGY: 87520 4011.2783 20436.2469 14890.9765 249.7717 -203277.8088 3379.9629 104.1175 0.0000 51873.0917 -108332.3632 298.1154 -160205.4550 -107966.9221 298.3948 128.5203 150.9152 767630.5157 -5.1175 -5.1067 PRESSURE: 87560 227.034 -105.553 -102.148 -178.508 290.109 -143.895 -96.7907 -49.2882 -75.1618 GPRESSURE: 87560 199.303 -185.74 -10.2237 -85.0029 350.795 -205.759 -190.318 64.0526 -16.4651 PRESSAVG: 87560 -106.257 80.7652 53.5135 18.4276 133.232 -181.726 47.4775 -112.619 27.4294 GPRESSAVG: 87560 -109.694 72.0683 54.6859 22.8883 131.046 -183.949 54.128 -101.028 32.9902 TIMING: 87560 CPU: 275.148, 0.00308389/step Wall: 275.148, 0.00308389/step, 0.353311 hours remaining, 234.398438 MB of memory in use. ENERGY: 87560 3937.2196 20328.7953 14924.7295 259.9422 -203176.6541 3261.5728 104.0137 0.0000 52061.2648 -108299.1162 299.1968 -160360.3810 -107944.1138 298.7352 147.3268 177.8776 766234.0211 18.1349 18.1140 PRESSURE: 87600 36.2534 81.4908 -129.24 55.7249 258.331 36.2353 -93.0821 181.328 -370.854 GPRESSURE: 87600 84.5673 81.661 -184.552 9.51272 176.648 -47.4167 -73.9369 252.26 -259.166 PRESSAVG: 87600 -62.7877 -28.6121 8.80557 -80.2271 112.474 -165.61 30.0772 -32.3222 -15.3856 GPRESSAVG: 87600 -59.1766 -31.2145 11.0172 -77.9628 112.694 -167.552 27.8596 -31.2644 -18.4108 TIMING: 87600 CPU: 275.271, 0.00307221/step Wall: 275.271, 0.00307222/step, 0.351939 hours remaining, 234.398438 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: 87600 4022.0400 20550.7925 14840.3120 246.5910 -203251.2426 3332.5101 108.6120 0.0000 51953.1460 -108197.2390 298.5754 -160150.3850 -107823.2372 298.2636 -25.4233 0.6831 766618.6128 11.4336 11.7023 PRESSURE: 87640 63.502 -39.0269 -210.399 -9.63977 -217.856 -82.7869 -146.262 -36.5277 -71.7216 GPRESSURE: 87640 29.1109 -55.0161 -252.6 -54.0733 -115.612 -46.2603 -119.626 -60.2815 -61.4031 PRESSAVG: 87640 -90.2498 -0.392179 -21.5965 4.5609 104.668 -283.872 26.4541 -189.264 113.888 GPRESSAVG: 87640 -92.6589 4.22788 -22.9367 1.81446 110.474 -278.475 30.7077 -191.74 112.051 TIMING: 87640 CPU: 275.394, 0.00307934/step Wall: 275.394, 0.00307934/step, 0.352721 hours remaining, 234.398438 MB of memory in use. ENERGY: 87640 4072.3509 20533.2767 14880.1760 252.1808 -202763.2386 2785.0641 104.7960 0.0000 52058.5217 -108076.8724 299.1810 -160135.3941 -107721.0461 299.6400 -75.3584 -49.3015 766369.5406 42.7690 43.2888 PRESSURE: 87680 -523.508 124.597 139.211 134.395 163.853 -212.528 189.69 -229.105 -336.122 GPRESSURE: 87680 -394.617 142.697 179.781 167.802 94.2304 -183.885 100.857 -62.2343 -312.158 PRESSAVG: 87680 -50.8298 -23.7582 -71.7164 -6.95263 61.9708 1.44499 -14.0012 16.1261 -49.5881 GPRESSAVG: 87680 -45.3197 -22.1863 -69.553 -4.85375 50.624 8.22048 -19.1716 15.9619 -44.4278 TIMING: 87680 CPU: 275.518, 0.00309017/step Wall: 275.518, 0.00309017/step, 0.353928 hours remaining, 234.398438 MB of memory in use. ENERGY: 87680 4028.1104 20533.7154 14848.3194 237.8980 -202628.5533 2864.3130 105.3549 0.0000 51959.8609 -108050.9813 298.6140 -160010.8422 -107694.2139 299.1682 -231.9257 -204.1818 767192.1796 -12.8157 -13.0412 PRESSURE: 87720 24.0487 340.698 -17.8183 316.69 174.725 42.7185 32.5715 -12.3198 152.693 GPRESSURE: 87720 -0.398043 229.926 24.4306 249.331 254.604 -26.9123 -2.56865 -5.79351 178.557 PRESSAVG: 87720 50.6172 -13.5626 -16.7283 -10.1401 -6.22812 -55.3543 37.4096 -100.95 60.2625 GPRESSAVG: 87720 46.3298 -11.5657 -17.2974 -16.3109 1.13787 -61.755 50.3112 -90.5868 57.4716 TIMING: 87720 CPU: 275.643, 0.00311253/step Wall: 275.643, 0.00311253/step, 0.356454 hours remaining, 234.398438 MB of memory in use. ENERGY: 87720 3966.8162 20625.0710 15006.7121 267.8649 -202998.0064 2941.3408 106.7076 0.0000 52061.7067 -108021.7870 299.1993 -160083.4937 -107663.7164 299.6754 117.1555 144.2545 766831.7007 34.8839 34.9798 PRESSURE: 87760 69.7412 71.6499 39.4121 -32.5438 83.0997 146.989 86.1657 55.6123 519.72 GPRESSURE: 87760 133.701 133.542 -38.1581 -60.5256 105.403 127.649 243.474 -118.239 525.078 PRESSAVG: 87760 -59.1564 143.409 91.2448 75.2963 81.6277 -33.3623 134.695 -96.4516 -66.6158 GPRESSAVG: 87760 -55.154 138.082 87.7088 74.2528 76.0518 -35.3017 120.837 -105.37 -65.369 TIMING: 87760 CPU: 275.767, 0.00310318/step Wall: 275.767, 0.00310318/step, 0.355348 hours remaining, 234.398438 MB of memory in use. ENERGY: 87760 4023.5136 20391.3507 14971.0281 241.2779 -203239.7975 3354.6098 102.7964 0.0000 52084.0988 -108071.1221 299.3280 -160155.2209 -107710.9294 298.8633 224.1870 254.7274 766576.9184 -14.7148 -14.8237 PRESSURE: 87800 132.902 218.386 -56.6875 41.0795 -96.1631 89.8972 -11.6334 22.2934 37.9045 GPRESSURE: 87800 89.565 267.341 -57.608 33.098 -45.6391 122.675 13.1549 125.72 100.202 PRESSAVG: 87800 16.2413 142.816 31.6286 -0.25453 -66.7314 -72.1009 74.7233 -161.029 29.678 GPRESSAVG: 87800 11.1567 149.613 29.2013 -0.346542 -65.1527 -73.6829 77.2963 -159.739 33.3228 TIMING: 87800 CPU: 275.89, 0.00308889/step Wall: 275.89, 0.00308889/step, 0.353678 hours remaining, 234.398438 MB of memory in use. ENERGY: 87800 4052.6626 20536.5568 14873.4834 244.1034 -202912.6129 3132.3988 117.8406 0.0000 51882.7217 -108072.8458 298.1707 -159955.5675 -107720.4361 298.3372 24.8813 48.0426 767132.9531 -6.9374 -6.8911 PRESSURE: 87840 55.9425 363.984 78.9455 190.558 227.244 -206.82 116.533 -240.974 46.6367 GPRESSURE: 87840 104.532 259.625 26.2049 141.488 168.331 -329.453 188.108 17.5041 141.832 PRESSAVG: 87840 -12.167 92.755 -48.8356 -80.7364 28.493 58.2539 -17.7752 6.06082 27.1234 GPRESSAVG: 87840 -8.90637 81.1467 -42.3978 -81.7271 27.88 53.7669 -22.1538 9.77287 24.7787 TIMING: 87840 CPU: 276.015, 0.0031183/step Wall: 276.015, 0.0031183/step, 0.357011 hours remaining, 234.398438 MB of memory in use. ENERGY: 87840 4025.3388 20502.2555 14916.4702 239.3761 -203326.5416 3240.4698 121.4256 0.0000 52216.9318 -108064.2738 300.0914 -160281.2056 -107694.4033 299.2114 109.9409 138.2317 766568.3657 14.4832 14.5841 PRESSURE: 87880 154.241 248.23 -65.4839 85.7384 -141.885 9.4072 2.87223 55.0987 -127.285 GPRESSURE: 87880 92.9719 239.734 0.473715 181.446 -92.6525 99.4858 71.5735 12.3577 -46.5587 PRESSAVG: 87880 89.1026 184.232 43.9765 6.33794 118.322 15.5525 105.302 26.7008 -40.6281 GPRESSAVG: 87880 88.5906 186.113 46.7751 15.6237 121.616 25.2989 99.4234 19.8756 -44.2901 TIMING: 87880 CPU: 276.138, 0.00307319/step Wall: 276.138, 0.00307318/step, 0.351811 hours remaining, 234.398438 MB of memory in use. ENERGY: 87880 3998.2433 20617.1460 14856.4013 245.2248 -203181.8715 3157.8989 116.6610 0.0000 52101.7011 -108088.5950 299.4292 -160190.2961 -107729.6840 299.6102 -38.3095 -15.4131 765994.5193 55.5989 55.3056 PRESSURE: 87920 -230.688 22.0684 -38.0368 -28.0891 -78.7254 -198.806 37.4984 -124.996 -97.6704 GPRESSURE: 87920 -252.445 34.9564 47.2181 -105.753 -11.6005 -143.141 -31.1454 -206.525 -54.0902 PRESSAVG: 87920 -3.95278 58.1069 -49.3487 -52.1091 43.7915 -130.07 12.0242 -65.5135 23.8325 GPRESSAVG: 87920 -4.87031 61.645 -53.5805 -58.4578 41.4821 -127.999 19.7929 -67.023 27.2595 TIMING: 87920 CPU: 276.261, 0.00307648/step Wall: 276.261, 0.00307649/step, 0.352155 hours remaining, 234.398438 MB of memory in use. ENERGY: 87920 3952.9057 20532.4261 14837.5211 248.9832 -202594.0501 2710.7376 109.7431 0.0000 52117.8523 -108083.8810 299.5220 -160201.7333 -107717.9560 299.6561 -135.6948 -106.0451 766889.4221 21.2237 21.2904 PRESSURE: 87960 -105.311 -65.0646 -198.011 -12.8246 -25.0773 142.387 -96.6058 161.578 -191.987 GPRESSURE: 87960 -71.5828 -44.916 -123.077 -41.8433 -5.23161 216.404 -80.1132 171.3 -182.685 PRESSAVG: 87960 -29.9851 81.7184 -93.5098 89.0331 55.9854 -99.475 -2.69795 -47.5923 58.8833 GPRESSAVG: 87960 -30.3558 89.8695 -88.0857 84.8531 60.8337 -115.956 -4.05277 -45.8587 55.6295 TIMING: 87960 CPU: 276.385, 0.00309097/step Wall: 276.385, 0.00309097/step, 0.353779 hours remaining, 234.398438 MB of memory in use. ENERGY: 87960 4018.2903 20527.1330 14860.8919 246.9053 -202577.9319 2682.1362 115.5801 0.0000 52062.1984 -108064.7967 299.2022 -160126.9951 -107706.6073 299.2511 -107.4586 -86.4998 766804.8342 28.2945 28.7025 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 174.624 99.0759 82.5971 184.888 126.084 -85.8598 81.011 -56.8454 42.0611 GPRESSURE: 88000 214.083 104.006 35.8762 148.694 175.931 -180.325 -21.2965 -14.3525 45.9491 PRESSAVG: 88000 61.1483 -78.8948 -65.7977 1.05464 -43.8081 -154.074 -4.94292 -137.282 -45.3602 GPRESSAVG: 88000 64.4446 -91.6668 -77.6631 6.75778 -47.9818 -142.437 -1.31849 -140.053 -43.3351 TIMING: 88000 CPU: 276.555, 0.00425147/step Wall: 276.555, 0.00425147/step, 0.486557 hours remaining, 234.398438 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: 88000 4035.2027 20579.3981 14953.4913 231.8241 -202928.8964 3012.3362 112.9187 0.0000 51872.8517 -108130.8737 298.1140 -160003.7253 -107780.4673 299.3102 114.2563 145.3212 765964.7102 -9.3400 -8.9575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 PRESSURE: 88040 -291.601 11.8694 1.73266 46.0339 -402.918 -26.9571 -72.291 -12.9946 -97.8157 GPRESSURE: 88040 -233.616 48.2889 -11.6523 61.7054 -375.18 -25.0373 -4.02316 -81.2353 -109.119 PRESSAVG: 88040 3.16003 -13.9387 20.8819 49.5139 -56.0712 -65.4661 -32.2279 -40.279 82.5381 GPRESSAVG: 88040 -0.994563 -5.18809 26.4349 51.1107 -51.518 -73.0209 -20.8469 -29.1044 82.9748 TIMING: 88040 CPU: 276.684, 0.00323084/step Wall: 276.684, 0.00323084/step, 0.369716 hours remaining, 234.398438 MB of memory in use. ENERGY: 88040 3928.8951 20740.4492 14932.6961 249.5290 -202482.0142 2752.8521 121.2629 0.0000 51677.0971 -108079.2327 296.9890 -159756.3298 -107722.2390 298.4087 -264.1114 -239.3053 767501.6182 9.8757 10.1541 PRESSURE: 88080 -41.7327 75.3581 -30.827 48.0442 130.555 51.2467 -131.312 46.3112 267.315 GPRESSURE: 88080 35.7433 96.7711 -18.0849 24.2225 150.534 24.285 -185.059 -50.5258 238.362 PRESSAVG: 88080 -8.94129 19.9775 127.886 17.3195 0.0491983 -69.0359 50.1901 -50.4457 44.1961 GPRESSAVG: 88080 -1.33078 15.3113 127.54 26.1581 -7.44998 -62.8282 38.5211 -58.8311 45.7421 TIMING: 88080 CPU: 276.807, 0.00308569/step Wall: 276.807, 0.00308569/step, 0.353071 hours remaining, 234.398438 MB of memory in use. ENERGY: 88080 3986.7533 20606.2648 14930.4554 225.6555 -202734.2674 2950.0478 119.7758 0.0000 51864.4813 -108050.8336 298.0659 -159915.3149 -107681.6806 298.6906 118.7122 141.5462 766195.2609 11.7680 12.3204 PRESSURE: 88120 79.6823 -166.957 104.517 -213.74 146.789 -50.8134 4.97575 -124.579 -13.2233 GPRESSURE: 88120 108.882 -160.714 173.138 -204.049 190.822 -18.4762 -25.3893 -18.7337 -11.3794 PRESSAVG: 88120 -61.6319 -10.9145 29.4799 -49.454 107.224 -34.1378 -77.2322 -73.7213 34.0357 GPRESSAVG: 88120 -64.5277 -9.39329 28.0582 -65.7072 113.344 -36.7775 -81.7342 -74.4344 29.9158 TIMING: 88120 CPU: 276.933, 0.00314108/step Wall: 276.933, 0.00314108/step, 0.359375 hours remaining, 234.398438 MB of memory in use. ENERGY: 88120 4000.0261 20511.2335 14901.8218 245.1516 -202751.8049 2925.1004 118.0245 0.0000 51962.2339 -108088.2130 298.6277 -160050.4469 -107723.0989 298.4397 71.0826 96.1082 765117.5906 26.5425 26.2441 PRESSURE: 88160 -122.271 169.399 6.59016 92.6328 -477.702 -64.5523 -97.9469 -134.998 -43.7429 GPRESSURE: 88160 -136.109 67.991 -15.111 179.784 -397.346 -125.015 -111.337 -72.1808 -0.838094 PRESSAVG: 88160 17.4496 44.8622 72.2402 -13.0708 19.1302 43.4573 -36.9697 -47.0799 11.8181 GPRESSAVG: 88160 18.9865 39.5951 67.2409 -5.73282 15.8604 43.7876 -31.6364 -39.2923 14.3641 TIMING: 88160 CPU: 277.056, 0.00308586/step Wall: 277.056, 0.00308586/step, 0.353023 hours remaining, 234.398438 MB of memory in use. ENERGY: 88160 3995.5409 20460.9714 15003.1352 243.2432 -202948.9594 3011.1654 116.1616 0.0000 52141.9673 -107976.7744 299.6606 -160118.7418 -107607.6101 299.2597 -214.5721 -178.0977 766366.1249 16.1326 16.4037 PRESSURE: 88200 -89.4567 195.253 279.098 120.094 99.3609 -69.6767 194.462 -54.1543 -24.2353 GPRESSURE: 88200 -113.008 246.784 240.109 121.151 226.896 19.8844 197.148 -57.1185 -35.8543 PRESSAVG: 88200 -88.0601 118.75 86.0439 33.4148 -3.34896 12.8717 -6.81775 -6.83501 -13.2218 GPRESSAVG: 88200 -93.0227 128.609 89.7072 30.4658 -1.00081 16.75 -8.5253 -10.1453 -9.89182 TIMING: 88200 CPU: 277.181, 0.00310768/step Wall: 277.181, 0.00310769/step, 0.355485 hours remaining, 234.398438 MB of memory in use. ENERGY: 88200 3962.1652 20501.0149 14961.7125 244.0829 -202981.5727 2963.8955 107.0788 0.0000 52129.6147 -108112.0082 299.5896 -160241.6229 -107752.0529 299.0749 -4.7770 26.0115 766442.3388 -34.8770 -34.6385 PRESSURE: 88240 -230.839 -172.716 -108.6 -201.232 229.974 -54.4865 -87.2027 -96.4374 329.107 GPRESSURE: 88240 -131.452 -208.975 -100.714 -152.218 218.148 -102.802 -14.1668 -66.2516 321.393 PRESSAVG: 88240 -96.9045 30.472 21.838 -22.3323 95.8388 70.6087 -6.36222 60.157 -0.380238 GPRESSAVG: 88240 -87.4564 22.8276 21.3974 -16.7425 85.9387 68.1963 -3.84057 62.3412 -0.989695 TIMING: 88240 CPU: 277.305, 0.00311488/step Wall: 277.305, 0.00311487/step, 0.356272 hours remaining, 234.398438 MB of memory in use. ENERGY: 88240 4033.4755 20528.7760 14911.2194 243.8739 -203087.3256 3117.3362 115.5445 0.0000 52060.2385 -108076.8616 299.1909 -160137.1001 -107716.6374 299.0606 109.4141 136.0296 765917.2670 -0.4820 -0.8358 PRESSURE: 88280 35.2352 -67.0812 -75.1913 -35.6012 1.30896 -118.226 11.2389 -102.429 160.223 GPRESSURE: 88280 35.8372 -207.914 -55.8463 -36.9485 13.0396 -31.1809 64.2799 -27.827 227.487 PRESSAVG: 88280 -93.7016 40.4143 -71.5707 44.2241 -19.9816 40.7841 -17.4307 21.8333 -14.7551 GPRESSAVG: 88280 -105.493 42.51 -77.5302 38.8056 -3.58539 40.105 -18.4182 22.8485 -20.8679 TIMING: 88280 CPU: 277.429, 0.00309624/step Wall: 277.429, 0.00309624/step, 0.354107 hours remaining, 234.398438 MB of memory in use. ENERGY: 88280 3988.1027 20670.1732 14931.4875 241.2334 -202826.1170 2940.3650 114.6890 0.0000 51808.6500 -108131.4161 297.7450 -159940.0661 -107776.3361 298.1867 65.5891 92.1211 765854.0332 -42.8128 -43.3155 LDB: ============= START OF LOAD BALANCING ============== 290.626 LDB: ============== END OF LOAD BALANCING =============== 290.626 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 290.627 PRESSURE: 88320 60.545 51.665 23.1044 65.7276 -81.989 -207.506 130.147 -104.99 -281.429 GPRESSURE: 88320 39.1334 117.212 1.25584 47.0773 -119.325 -290.891 155.305 103.719 -148.898 PRESSAVG: 88320 40.4645 2.82365 -105.819 25.1251 -69.9435 5.97815 -5.45163 71.629 -39.0048 GPRESSAVG: 88320 41.7857 -6.59775 -93.5268 28.4973 -80.0694 6.85282 -15.5679 72.4124 -28.7341 TIMING: 88320 CPU: 277.556, 0.00317728/step Wall: 277.556, 0.00317728/step, 0.36334 hours remaining, 234.968750 MB of memory in use. ENERGY: 88320 4022.9115 20697.2885 14961.8687 257.3195 -202859.6109 2856.9468 115.7075 0.0000 51899.1652 -108048.4031 298.2652 -159947.5683 -107688.4303 299.3180 -100.9577 -76.3632 766104.6593 -22.8279 -22.3393 PRESSURE: 88360 -253.419 -52.6076 -103.792 -26.8369 -550.917 57.7732 13.5749 133.821 -80.6456 GPRESSURE: 88360 -315.659 -75.057 -53.2882 47.9748 -419.467 154.596 -31.1035 63.826 -81.8948 PRESSAVG: 88360 -61.5283 -28.8916 -48.1195 -7.96441 98.2827 -44.3987 69.4685 40.6448 -20.1214 GPRESSAVG: 88360 -62.6161 -18.3606 -46.2045 -14.3851 99.6846 -45.0971 71.0701 22.7987 -20.6986 TIMING: 88360 CPU: 277.681, 0.00311187/step Wall: 277.681, 0.00311188/step, 0.355826 hours remaining, 235.281250 MB of memory in use. ENERGY: 88360 4030.1481 20583.5638 14924.1739 256.4981 -202765.4580 2878.1106 118.3506 0.0000 51877.8640 -108096.7488 298.1428 -159974.6129 -107739.0588 299.1798 -294.9940 -272.3402 766967.8826 5.5443 5.4566 LDB: ============= START OF LOAD BALANCING ============== 290.938 LDB: Largest compute 6987 load 0.030502 is 15.6% of average load 0.195125 LDB: Average compute 0.004389 is 2.2% of average load 0.195125 LDB: TIME 290.941 LOAD: AVG 0.195125 MAX 0.216891 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.281 MB LDB: TIME 290.942 LOAD: AVG 0.195125 MAX 0.216891 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.281 MB LDB: TIME 290.942 LOAD: AVG 0.195125 MAX 0.216891 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.281 MB LDB: ============== END OF LOAD BALANCING =============== 290.944 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 290.948 PRESSURE: 88400 -168.382 273.228 -110.91 278.577 145.344 -359.443 -42.7309 -292.433 48.7019 GPRESSURE: 88400 -89.0827 216.385 -136.94 247.989 163.614 -382.029 -21.3869 -210.129 10.1378 PRESSAVG: 88400 -71.5352 123.589 -36.1454 149.125 33.4668 14.5423 56.8217 82.353 7.41456 GPRESSAVG: 88400 -63.6225 118.938 -34.0319 150.301 36.3301 18.3328 52.2039 102.021 -2.05978 TIMING: 88400 CPU: 277.816, 0.00336991/step Wall: 277.816, 0.0033699/step, 0.385292 hours remaining, 233.414062 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: 88400 4043.1063 20615.4613 14904.1561 238.3196 -202824.3934 2814.4856 109.5373 0.0000 52103.3947 -107995.9324 299.4389 -160099.3272 -107645.4066 299.6798 8.5549 28.2229 766714.8628 -10.2179 -9.7841 PRESSURE: 88440 -41.0186 -72.5648 24.9403 -127.94 92.8302 59.378 14.8664 133.546 268.33 GPRESSURE: 88440 19.2195 -25.8538 35.9225 -156.162 147.36 -24.5026 -80.7726 135.406 236.162 PRESSAVG: 88440 -88.6903 22.8203 -83.9134 -5.27052 12.2175 -35.0939 -54.0434 42.1038 -7.13066 GPRESSAVG: 88440 -93.9507 23.6405 -89.378 1.11222 13.0994 -43.7565 -41.6314 32.7153 -2.21113 TIMING: 88440 CPU: 277.939, 0.00308559/step Wall: 277.939, 0.0030856/step, 0.352752 hours remaining, 233.914062 MB of memory in use. ENERGY: 88440 3966.2633 20457.8457 14845.1560 255.0475 -202639.0273 2726.2549 109.3163 0.0000 52164.9731 -108114.1706 299.7928 -160279.1436 -107754.0532 299.3061 106.7140 134.2470 765765.0756 -27.8678 -27.6875 PRESSURE: 88480 -17.2291 134.634 -106.164 57.9437 337.216 45.3177 -105.24 71.1881 -127.968 GPRESSURE: 88480 44.6611 36.1762 -95.207 -14.6032 342.962 18.9659 -10.654 -20.8332 -125.519 PRESSAVG: 88480 8.62199 51.7229 -19.2472 -18.0119 162.834 -103.047 -21.927 -48.2984 -61.2994 GPRESSAVG: 88480 8.07655 50.4818 -12.8293 -15.8043 163.89 -102.219 -24.8668 -44.4283 -62.6862 TIMING: 88480 CPU: 278.062, 0.00308464/step Wall: 278.062, 0.00308464/step, 0.352609 hours remaining, 233.914062 MB of memory in use. ENERGY: 88480 3976.3849 20465.8698 14923.3171 240.8814 -203371.7146 3172.9692 114.5497 0.0000 52253.6044 -108224.1382 300.3022 -160477.7426 -107858.8369 299.5145 64.0060 87.3679 764652.2153 36.7188 36.4268 PRESSURE: 88520 -29.4091 140.84 241.486 54.9199 284.775 157.981 226.321 43.5131 331.722 GPRESSURE: 88520 -17.9687 167.903 305.627 152.416 315.439 105.591 40.3228 -32.2221 356.973 PRESSAVG: 88520 -75.3601 18.7024 -6.86997 -66.0852 51.4244 67.9801 -23.5637 30.6697 22.1441 GPRESSAVG: 88520 -73.1133 23.5771 -10.3439 -74.8632 48.6276 81.4017 -24.7179 23.9413 21.5851 TIMING: 88520 CPU: 278.186, 0.00308477/step Wall: 278.186, 0.00308477/step, 0.352589 hours remaining, 233.914062 MB of memory in use. ENERGY: 88520 3959.8334 20486.0002 14872.9607 266.8555 -203299.1618 3010.6673 108.3587 0.0000 52369.0666 -108225.4193 300.9657 -160594.4859 -107851.7683 299.5211 195.6959 218.1475 764223.3078 -0.5972 -0.9669 PRESSURE: 88560 -433.972 -60.5564 -180.253 -93.9746 -109.976 211.295 -191.129 74.9631 44.9181 GPRESSURE: 88560 -460.2 -126.28 -151.547 -114.663 -25.7678 251.205 -144.46 -57.7925 64.9805 PRESSAVG: 88560 -141.354 -10.7062 -33.981 -74.8373 61.3841 1.24278 -48.688 -138.705 44.8864 GPRESSAVG: 88560 -141.538 -17.0396 -46.2576 -68.1443 60.9358 -11.8309 -44.8798 -136.261 46.8604 TIMING: 88560 CPU: 278.308, 0.00306511/step Wall: 278.308, 0.00306511/step, 0.350308 hours remaining, 233.914062 MB of memory in use. ENERGY: 88560 4016.2751 20330.7860 14941.8432 257.9952 -202806.5143 2838.6472 115.5019 0.0000 52157.3672 -108148.0985 299.7491 -160305.4658 -107785.4179 299.7110 -166.3434 -140.3290 765268.3333 -11.6946 -11.2473 PRESSURE: 88600 101.264 77.8315 269.184 97.5077 -254.198 49.5893 271.196 -18.4744 -244.732 GPRESSURE: 88600 63.4072 109.419 307.281 -57.0365 -170.644 147.61 160.5 -71.7394 -233.188 PRESSAVG: 88600 -129.172 -57.5433 75.3524 -56.3566 49.7573 74.7687 70.8973 -32.5398 6.11088 GPRESSAVG: 88600 -132.776 -57.5221 88.9161 -60.6449 52.1184 74.8548 67.2939 -32.5861 7.58073 TIMING: 88600 CPU: 278.432, 0.00309312/step Wall: 278.432, 0.00309312/step, 0.353475 hours remaining, 233.914062 MB of memory in use. ENERGY: 88600 3924.1253 20573.9707 14940.5615 266.8201 -203273.4441 3047.1461 109.8963 0.0000 52240.0742 -108170.8500 300.2244 -160410.9242 -107812.0216 299.2420 -132.5552 -113.4748 764459.1061 -24.4346 -24.3588 PRESSURE: 88640 -128.835 74.9545 1.31913 108.031 243.846 148.496 44.6757 150.435 -169.902 GPRESSURE: 88640 -84.7126 151.772 22.8522 91.0691 254.714 147.016 85.529 32.788 -148.175 PRESSAVG: 88640 -15.6615 -49.041 1.39613 -18.1113 117.378 -86.2785 38.8182 -114.609 -11.3372 GPRESSAVG: 88640 -7.24342 -39.1316 -0.117026 -24.5059 113.711 -80.9957 39.1606 -108.592 -15.306 TIMING: 88640 CPU: 278.555, 0.00307134/step Wall: 278.555, 0.00307134/step, 0.350951 hours remaining, 233.914062 MB of memory in use. ENERGY: 88640 3981.3578 20723.2728 14930.6699 256.3403 -202968.1995 2681.5352 110.4220 0.0000 52258.1171 -108026.4844 300.3281 -160284.6015 -107667.3391 300.4432 -18.2970 7.2752 764525.8182 30.1266 30.3872 PRESSURE: 88680 480.949 20.2661 -28.33 22.0595 337.306 4.86629 -6.92012 75.481 420.384 GPRESSURE: 88680 476.177 -70.1327 -48.7178 -30.4953 469.944 -6.73311 2.98527 4.93925 377.419 PRESSAVG: 88680 11.5079 -36.9399 -4.40008 -18.1458 -12.572 -94.1694 25.3814 -57.5859 -31.6785 GPRESSAVG: 88680 4.31332 -40.3926 -4.9083 -14.0648 -6.1229 -94.8041 28.9726 -56.9419 -31.8107 TIMING: 88680 CPU: 278.678, 0.00308626/step Wall: 278.678, 0.00308626/step, 0.352623 hours remaining, 233.914062 MB of memory in use. ENERGY: 88680 4085.3590 20653.9222 15003.1260 265.9499 -203702.8885 3517.9794 115.2911 0.0000 51970.7849 -108090.4760 298.6768 -160061.2609 -107748.0681 299.6201 412.8795 441.1800 764297.3941 -10.9142 -11.2068 PRESSURE: 88720 180.496 33.9082 92.1062 20.7468 284.095 58.6206 49.0481 93.7593 480.934 GPRESSURE: 88720 284.143 -1.00795 25.0058 23.7711 258.651 15.9703 15.5993 62.31 484.018 PRESSAVG: 88720 -2.73196 -24.2348 109.07 -35.5333 38.8451 -45.7109 95.0187 14.7676 -22.1869 GPRESSAVG: 88720 3.0568 -22.38 113.324 -29.8394 30.9685 -48.0721 85.4361 7.6121 -19.1924 TIMING: 88720 CPU: 278.802, 0.00309177/step Wall: 278.802, 0.00309178/step, 0.353218 hours remaining, 233.914062 MB of memory in use. ENERGY: 88720 3992.2579 20514.1507 14924.6162 252.6671 -203217.4669 3059.9885 119.7093 0.0000 52321.0669 -108033.0104 300.6899 -160354.0773 -107653.3484 299.5939 315.1747 342.2708 762635.8425 4.6421 4.9443 PRESSURE: 88760 -32.2164 -30.1313 392.604 6.62856 -309.191 31.205 296.588 14.4508 -99.3954 GPRESSURE: 88760 -204.78 -95.7521 434.819 -14.8593 -50.5751 -12.1547 236.679 5.65309 -110.493 PRESSAVG: 88760 78.3259 24.3238 166.337 33.892 101.754 51.2963 97.8105 70.4505 -39.9361 GPRESSAVG: 88760 71.5533 15.6938 159.187 37.0715 106.168 53.8256 101.76 68.1814 -38.5885 TIMING: 88760 CPU: 278.925, 0.00308256/step Wall: 278.925, 0.00308256/step, 0.352131 hours remaining, 233.914062 MB of memory in use. ENERGY: 88760 4072.1628 20703.4572 14864.9091 249.2057 -203195.0586 2996.8873 117.9497 0.0000 52037.6801 -108152.8065 299.0613 -160190.4867 -107796.6392 299.4890 -146.9344 -121.9495 762544.2752 46.7144 46.3775 PRESSURE: 88800 -294.098 143.68 115.885 158.145 136.624 74.9076 32.6327 11.8912 -115.794 GPRESSURE: 88800 -71.6388 148.324 183.904 137.836 20.1502 48.3068 9.3116 0.969202 -130.203 PRESSAVG: 88800 -149.351 78.2944 218.169 111.94 83.0323 -10.286 123.019 -57.1881 49.786 GPRESSAVG: 88800 -141.202 92.4477 223.888 97.2724 80.4372 -10.3673 119.765 -51.4715 46.17 TIMING: 88800 CPU: 279.049, 0.00310434/step Wall: 279.049, 0.00310434/step, 0.354585 hours remaining, 233.914062 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: 88800 3986.5730 20667.0055 14960.5089 261.8101 -203065.3867 3092.6993 120.0738 0.0000 51807.1835 -108169.5326 297.7366 -159976.7161 -107809.0531 299.3427 -91.0895 -60.5639 763200.9727 -5.5109 -4.8651 PRESSURE: 88840 17.9174 11.0694 -66.8476 -36.9295 -322.777 78.9465 -114.268 -13.51 -115.528 GPRESSURE: 88840 -48.3779 -37.2048 -145.502 -57.7984 -166.183 64.159 -196.467 -140.433 -138.175 PRESSAVG: 88840 4.96113 17.5386 -8.55648 7.31012 -27.6851 24.5147 -75.2008 -59.524 17.3831 GPRESSAVG: 88840 -3.74087 8.57979 -19.7639 13.1921 -17.3465 19.5502 -65.0538 -53.7076 14.8982 TIMING: 88840 CPU: 279.173, 0.00309901/step Wall: 279.173, 0.003099/step, 0.353941 hours remaining, 233.984375 MB of memory in use. ENERGY: 88840 3967.7029 20631.7000 14881.9569 257.7593 -202886.6365 2874.5528 114.8949 0.0000 52016.5269 -108141.5428 298.9397 -160158.0697 -107773.8748 299.1529 -140.1290 -117.5788 764683.0950 -1.7803 -2.0630 PRESSURE: 88880 307.56 -341.693 -150.591 -446.004 362.193 -141.161 -147.755 -204.747 481.739 GPRESSURE: 88880 383.05 -263.814 -125.848 -442.788 383.797 -64.3288 -8.12345 -259.596 472.885 PRESSAVG: 88880 -28.352 41.9306 -23.0484 -44.9504 3.43796 34.7246 -42.099 -43.0328 -63.8841 GPRESSAVG: 88880 -23.8613 44.5761 -16.4657 -51.2334 -6.58832 40.6421 -51.5409 -52.1382 -56.9801 TIMING: 88880 CPU: 279.296, 0.00306677/step Wall: 279.296, 0.00306677/step, 0.350225 hours remaining, 233.984375 MB of memory in use. ENERGY: 88880 3931.7875 20713.6393 14909.3394 242.9036 -203043.7838 3066.6907 115.9880 0.0000 51870.4065 -108193.0289 298.0999 -160063.4354 -107833.3407 298.7945 383.8308 413.2440 763861.2510 -29.5994 -29.1433 PRESSURE: 88920 -34.7364 169.881 -43.6572 96.4912 -66.326 -276.551 -13.8813 -219.966 276.773 GPRESSURE: 88920 9.46797 126.209 -122.912 -38.4599 -53.8475 -255.494 115.453 -170.18 281.178 PRESSAVG: 88920 64.7386 28.8587 -68.729 -58.0445 -121.791 -66.2237 -59.5199 -71.0775 83.2476 GPRESSAVG: 88920 66.8243 28.6739 -66.8808 -62.3081 -117.483 -67.7285 -61.2306 -56.785 76.2312 TIMING: 88920 CPU: 279.421, 0.0031139/step Wall: 279.421, 0.0031139/step, 0.355573 hours remaining, 233.984375 MB of memory in use. ENERGY: 88920 3994.8236 20602.4099 14925.3452 259.5811 -202862.6302 2727.9897 119.3266 0.0000 52033.9033 -108199.2508 299.0396 -160233.1541 -107836.1952 298.5677 58.5703 78.9327 764466.0663 8.7318 8.5243 PRESSURE: 88960 -345.523 -60.9166 -60.2717 -133.704 -334.027 86.4038 -63.0486 172.764 -168.625 GPRESSURE: 88960 -287.277 -16.0124 24.0691 -176.063 -285.416 163.89 -56.567 61.5055 -183.041 PRESSAVG: 88960 -16.3399 -51.4942 34.7366 -127.106 71.8601 -1.21831 51.3766 80.518 -31.7803 GPRESSAVG: 88960 -17.6152 -49.3706 37.1815 -113.135 65.6109 -9.51537 56.5419 73.6987 -24.2208 TIMING: 88960 CPU: 279.544, 0.00308643/step Wall: 279.544, 0.00308643/step, 0.352402 hours remaining, 233.984375 MB of memory in use. ENERGY: 88960 4015.3167 20544.7982 14911.3586 240.7728 -202478.6985 2518.5796 101.4464 0.0000 52025.2433 -108121.1829 298.9898 -160146.4262 -107761.7357 298.5025 -282.7250 -251.9111 766561.7441 7.9133 7.9249 WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES PRESSURE: 89000 -42.8248 33.8243 -22.81 6.46795 -164.824 -94.3909 -12.9204 -49.338 -182.102 GPRESSURE: 89000 -48.5584 45.0438 -62.9217 -38.0929 -51.6228 -94.0048 23.6979 5.27918 -198.596 PRESSAVG: 89000 -39.987 -16.4616 -43.8888 -66.1129 42.8407 6.4931 -40.5584 73.908 -26.9776 GPRESSAVG: 89000 -48.5987 -25.0597 -50.5304 -69.9335 52.6725 14.7562 -42.0203 74.8191 -27.2866 TIMING: 89000 CPU: 279.724, 0.00449811/step Wall: 279.724, 0.00449811/step, 0.513535 hours remaining, 234.000000 MB of memory in use. ENERGY: 89000 4025.4371 20495.9072 14885.2703 247.5318 -202930.2685 2968.9951 111.8200 0.0000 52198.1046 -107997.2025 299.9832 -160195.3070 -107648.2637 298.7416 -129.9169 -99.5925 766379.0491 -8.0413 -7.7376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 PRESSURE: 89040 -202.499 -178.681 33.2579 -158.061 101.352 70.6508 45.8514 50.5999 98.871 GPRESSURE: 89040 -141.508 -241.395 -2.57651 -178.927 126.369 -19.7897 69.7473 12.6835 67.7053 PRESSAVG: 89040 14.3259 -121.55 13.7224 -124.55 77.567 -6.64901 29.5297 9.21653 76.5834 GPRESSAVG: 89040 24.5832 -117.306 15.2857 -128.392 71.5668 -8.21327 28.4851 0.45844 70.9594 TIMING: 89040 CPU: 279.85, 0.00314448/step Wall: 279.85, 0.00314447/step, 0.358959 hours remaining, 234.000000 MB of memory in use. ENERGY: 89040 4010.5382 20387.0427 14968.6972 245.8283 -202953.9669 2996.1814 120.3644 0.0000 52233.2641 -107992.0505 300.1853 -160225.3146 -107629.7791 299.2539 -0.7587 17.5223 766567.4162 56.1587 55.7031 PRESSURE: 89080 169.109 -351.947 -124.848 -268.419 484.383 -85.3119 -135.421 -124.791 109.439 GPRESSURE: 89080 177.074 -320.844 -132.715 -279.816 544.725 -85.521 -66.7118 12.5027 141.007 PRESSAVG: 89080 27.4761 -223.217 -81.6202 -173.107 -1.50088 42.6645 -76.5078 -2.59007 33.9456 GPRESSAVG: 89080 24.3137 -229.096 -71.1049 -172.36 1.26623 41.3123 -85.6405 6.50029 34.8088 TIMING: 89080 CPU: 279.972, 0.00306568/step Wall: 279.972, 0.00306568/step, 0.34993 hours remaining, 234.000000 MB of memory in use. ENERGY: 89080 3965.5769 20456.2601 14920.9146 261.2713 -202913.9085 3081.2004 111.6980 0.0000 52139.8336 -107977.1534 299.6483 -160116.9870 -107622.3564 298.7585 254.3103 287.6018 765339.4866 19.9736 20.1296 PRESSURE: 89120 -108.669 -151.774 157.982 -96.7561 77.1201 -214.245 120.722 -242.958 602.635 GPRESSURE: 89120 22.5871 -125.692 218.406 -48.5467 7.71897 -203.916 48.4854 -66.6991 606.519 PRESSAVG: 89120 -87.4513 -88.9229 107.22 -4.69427 106.309 -46.4025 73.6269 -80.3038 -48.7364 GPRESSAVG: 89120 -86.7902 -83.7452 90.0438 4.38424 102.625 -44.5943 88.5393 -80.0406 -45.7051 TIMING: 89120 CPU: 280.096, 0.00307834/step Wall: 280.096, 0.00307834/step, 0.351341 hours remaining, 234.000000 MB of memory in use. ENERGY: 89120 3938.0399 20682.4656 14948.7093 258.0164 -203168.8076 3131.1196 107.7554 0.0000 52204.3057 -107898.3957 300.0189 -160102.7014 -107530.4496 299.2697 190.3621 212.2750 766217.4941 -9.9594 -9.9569 PRESSURE: 89160 -548.574 53.815 71.5185 37.3803 -28.6351 235.125 16.6453 207.493 -404.369 GPRESSURE: 89160 -409.974 84.0149 17.703 -35.629 -68.0724 110.645 -7.01394 122.925 -417.844 PRESSAVG: 89160 -164.258 -5.37179 -14.2393 14.0651 122.89 86.7814 -61.9147 64.8472 8.45351 GPRESSAVG: 89160 -163.267 -2.59957 -13.1883 6.33754 119.668 76.972 -56.2629 62.17 10.5107 TIMING: 89160 CPU: 280.218, 0.00306607/step Wall: 280.218, 0.00306607/step, 0.349907 hours remaining, 234.000000 MB of memory in use. ENERGY: 89160 4003.4904 20586.9561 14914.6470 259.4053 -202874.9258 3030.8852 110.4333 0.0000 52061.7540 -107907.3546 299.1996 -159969.1085 -107539.9418 299.4217 -327.1926 -298.6303 767326.3219 -10.9712 -11.0295 PRESSURE: 89200 -74.6847 103.369 112.288 66.8185 5.29166 -5.605 128.267 -53.3434 -213.951 GPRESSURE: 89200 -81.555 17.4051 84.5276 118.615 122.827 64.6959 103.165 96.0423 -244.303 PRESSAVG: 89200 -93.6925 -14.6336 15.8662 -54.8077 52.1989 57.1495 -9.06223 18.9869 -21.6488 GPRESSAVG: 89200 -95.2922 -13.6541 19.5656 -50.9436 62.2385 70.744 -14.9382 12.5968 -30.3381 TIMING: 89200 CPU: 280.341, 0.00308081/step Wall: 280.341, 0.00308081/step, 0.351555 hours remaining, 234.000000 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: 89200 4013.8937 20664.6667 15029.3516 266.9723 -203042.9353 3022.0591 109.8467 0.0000 52014.0867 -107922.0586 298.9257 -159936.1453 -107576.0920 299.7435 -94.4482 -67.6771 767147.5829 -21.0475 -21.1306 PRESSURE: 89240 259.124 -165.653 -178.91 -220.224 489.487 104.5 -120.293 79.865 65.4115 GPRESSURE: 89240 258.421 -255.538 -273.615 -248.355 470.943 50.9163 -129.402 118.345 161.554 PRESSAVG: 89240 -122.382 62.4183 -99.6361 20.1594 111.579 2.34227 -51.0808 -36.0014 8.70093 GPRESSAVG: 89240 -124.535 60.5238 -96.4229 22.1986 106.039 5.06914 -56.7589 -39.4327 14.9539 TIMING: 89240 CPU: 280.464, 0.00306272/step Wall: 280.464, 0.00306272/step, 0.349456 hours remaining, 234.000000 MB of memory in use. ENERGY: 89240 3896.1336 20584.9038 14985.8399 257.7776 -203317.1510 3503.1330 118.6623 0.0000 52147.8236 -107822.8773 299.6943 -159970.7009 -107461.4271 299.7734 271.3407 296.9726 765828.0269 -0.7007 -1.1807 PRESSURE: 89280 -90.5626 240.231 -245.881 172.688 -150.95 63.1591 -153.371 -42.9364 180.49 GPRESSURE: 89280 -86.8526 189.769 -188.717 185.555 -124.028 132.848 -85.6948 -57.1847 213.65 PRESSAVG: 89280 -199.608 -3.34432 -63.1674 -58.1852 168.65 9.05809 14.1181 -53.912 26.1642 GPRESSAVG: 89280 -194.526 -5.35713 -61.5335 -58.1704 165.831 -0.619764 20.8257 -47.6649 26.1127 TIMING: 89280 CPU: 280.587, 0.00306344/step Wall: 280.587, 0.00306344/step, 0.349505 hours remaining, 234.000000 MB of memory in use. ENERGY: 89280 3893.0677 20644.7160 14922.9789 245.9894 -202981.4858 3087.5583 124.6273 0.0000 52140.7533 -107921.7948 299.6536 -160062.5481 -107552.3684 299.4629 -20.3407 0.9230 765112.5710 -1.5978 -0.8606 PRESSURE: 89320 -188.329 71.8866 151.779 10.0795 -184.837 110.133 180.488 23.6242 -50.9245 GPRESSURE: 89320 -142.266 21.0726 78.295 -51.4221 -109.998 -2.38318 264.327 -5.90905 -94.5087 PRESSAVG: 89320 -30.693 36.4554 -20.7066 -36.3694 78.0957 43.5182 39.5495 -47.6087 80.9596 GPRESSAVG: 89320 -32.0586 38.363 -28.2256 -38.8923 83.6439 40.2821 33.2427 -39.2274 77.3148 TIMING: 89320 CPU: 280.709, 0.00306512/step Wall: 280.709, 0.00306512/step, 0.349663 hours remaining, 234.000000 MB of memory in use. ENERGY: 89320 3972.5731 20570.6486 14880.8281 248.3693 -202599.5823 2868.5433 103.8893 0.0000 52050.3638 -107904.3667 299.1342 -159954.7305 -107535.0156 299.1028 -141.3637 -115.5908 765978.0179 42.7875 42.9667 PRESSURE: 89360 -261.842 -150.14 10.9117 -191.662 141.821 -85.504 21.9891 -113.727 162.458 GPRESSURE: 89360 -173.686 -97.3446 38.7645 -48.8178 152.392 -5.93274 -33.9783 -67.0451 166.186 PRESSAVG: 89360 -74.3181 -67.6309 -9.68295 -121.978 20.716 39.5448 6.62532 -23.8288 1.84477 GPRESSAVG: 89360 -70.4707 -77.5438 -9.11157 -115.392 18.1352 45.5847 12.8699 -31.3076 1.33877 TIMING: 89360 CPU: 280.832, 0.00307415/step Wall: 280.832, 0.00307415/step, 0.350658 hours remaining, 234.000000 MB of memory in use. ENERGY: 89360 3987.5830 20596.8503 14951.6632 233.6570 -202831.4865 3038.0103 101.1444 0.0000 51972.4688 -107950.1095 298.6865 -159922.5783 -107581.5295 299.1620 14.1458 48.2974 766110.5063 -17.2525 -16.9989 PRESSURE: 89400 -318.223 -183.585 -99.5172 -201.991 -320.721 -47.2905 -102.476 -30.4606 -32.267 GPRESSURE: 89400 -327.997 -197.361 -127.576 -200.851 -260.15 -97.2195 -33.0937 63.2673 -16.3678 PRESSAVG: 89400 67.1576 -13.3235 -52.8563 -36.2929 4.95107 -18.0803 -52.106 -26.7287 -28.1101 GPRESSAVG: 89400 63.5332 -6.44356 -50.1784 -40.9939 5.94052 -21.3292 -63.7486 -20.0186 -26.7019 TIMING: 89400 CPU: 280.956, 0.00308876/step Wall: 280.956, 0.00308876/step, 0.35229 hours remaining, 234.000000 MB of memory in use. ENERGY: 89400 4001.2386 20470.9956 14981.2065 261.0272 -202677.4039 2814.7279 115.3546 0.0000 52093.0693 -107939.7841 299.3796 -160032.8533 -107585.1530 299.0916 -223.7369 -201.5047 767243.1021 14.6662 14.2573 PRESSURE: 89440 -77.6325 -202.177 22.4206 -195.901 -33.9714 55.2975 61.6132 89.7711 -369.348 GPRESSURE: 89440 -89.5796 -125.419 9.96605 -95.6702 0.354373 103.551 66.7326 162.463 -307.959 PRESSAVG: 89440 85.1895 -79.8584 -26.4935 -81.4121 -57.3524 -23.4554 -8.59586 8.4604 102.435 GPRESSAVG: 89440 82.3775 -84.9693 -19.3577 -78.9178 -59.324 -20.3891 0.0757704 1.87468 107.781 TIMING: 89440 CPU: 281.079, 0.00307343/step Wall: 281.079, 0.00307343/step, 0.350507 hours remaining, 234.000000 MB of memory in use. ENERGY: 89440 3988.4519 20725.8126 14882.4164 236.9907 -202650.4728 2872.1822 121.7051 0.0000 51911.1437 -107911.7701 298.3341 -159822.9138 -107542.3882 298.7941 -160.3174 -132.3949 766216.3420 43.4242 43.6116 PRESSURE: 89480 -386.24 -8.38977 12.4428 5.80874 -300.323 -34.5884 46.6038 62.3976 -35.4288 GPRESSURE: 89480 -308.085 -69.7627 -43.5723 -70.0691 -309.903 -60.085 -23.0475 32.9042 -36.4287 PRESSAVG: 89480 -74.9492 -91.995 -22.2258 -86.1387 26.0548 70.5878 13.3554 137.427 19.9893 GPRESSAVG: 89480 -73.9548 -93.3436 -31.7609 -85.0251 30.9036 69.729 13.0721 143.986 14.277 TIMING: 89480 CPU: 281.202, 0.00308142/step Wall: 281.202, 0.00308142/step, 0.351384 hours remaining, 234.000000 MB of memory in use. ENERGY: 89480 3985.3650 20636.6318 14884.4856 241.1006 -202720.5311 2813.1196 120.0940 0.0000 52130.6528 -107909.0818 299.5956 -160039.7346 -107543.5239 299.1229 -240.6641 -218.1389 766310.6610 -9.6350 -9.5914 PRESSURE: 89520 -91.5361 43.5334 -20.1742 67.551 -182.337 -44.2652 -25.2153 67.2433 -98.788 GPRESSURE: 89520 -168.512 20.8103 102.724 103.571 -98.9989 -23.8914 7.2633 -30.3554 -19.7332 PRESSAVG: 89520 24.2226 -81.293 189.146 -60.1015 -39.2705 -58.6526 206.831 43.8582 22.0346 GPRESSAVG: 89520 27.9529 -79.2051 193.734 -64.6527 -45.2196 -56.8815 200.598 38.243 24.7237 TIMING: 89520 CPU: 281.326, 0.0030937/step Wall: 281.326, 0.0030937/step, 0.35275 hours remaining, 234.000000 MB of memory in use. ENERGY: 89520 4035.6713 20647.8057 14983.3213 252.7346 -203163.5201 3070.2957 119.2901 0.0000 52183.7188 -107870.6826 299.9005 -160054.4014 -107502.9965 299.7207 -124.2202 -95.7480 765240.9407 2.3289 2.4857 PRESSURE: 89560 -65.7917 -71.6546 134.458 -32.3671 191.16 131.845 81.8407 178.823 139.29 GPRESSURE: 89560 94.2886 -157.364 189.735 -63.6007 108.8 170.973 76.0374 259.534 136.57 PRESSAVG: 89560 77.6544 -147.962 -16.8216 -117.119 -39.5566 -42.1513 -47.8043 42.5635 -99.8184 GPRESSAVG: 89560 80.0463 -142.988 -9.54001 -118.602 -37.5732 -48.6466 -46.8054 42.2307 -102.358 TIMING: 89560 CPU: 281.449, 0.00308969/step Wall: 281.449, 0.00308969/step, 0.352259 hours remaining, 234.000000 MB of memory in use. ENERGY: 89560 4050.0055 20593.9354 15077.5461 264.6005 -202945.3154 3102.7663 111.9690 0.0000 51974.1759 -107770.3166 298.6963 -159744.4925 -107423.8480 299.0773 88.2194 113.2196 766281.6602 -20.5736 -19.9618 PRESSURE: 89600 130.183 -11.1589 -29.3161 -14.1098 -35.1297 -49.1253 -58.0101 -36.9224 188.816 GPRESSURE: 89600 176.502 88.2452 -6.64799 66.5378 35.2659 -39.4906 -103.959 168.761 153.82 PRESSAVG: 89600 9.52193 5.54363 144.769 26.3275 27.7251 21.4971 103.555 53.3819 13.6815 GPRESSAVG: 89600 3.65612 8.03722 133.262 25.4246 26.6391 29.6311 106.882 52.4165 19.4819 TIMING: 89600 CPU: 281.571, 0.00305397/step Wall: 281.571, 0.00305397/step, 0.348152 hours remaining, 234.000000 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: 89600 3948.6661 20666.3054 14895.5003 256.9002 -202931.5410 3138.6826 105.0127 0.0000 52130.1015 -107790.3723 299.5924 -159920.4738 -107431.0423 299.9546 94.6231 121.8626 766900.9669 16.9762 16.5924 PRESSURE: 89640 -53.0386 -113.547 46.1801 -139.231 -137.717 177.295 60.0956 172.382 213.428 GPRESSURE: 89640 1.84415 -187.792 126.218 -68.1142 -129.176 118.415 45.4595 190.595 249.962 PRESSAVG: 89640 72.9854 -36.1906 -13.8372 -61.0156 -33.0166 -4.18801 -24.67 5.67923 -8.48264 GPRESSAVG: 89640 69.4657 -43.0871 -12.7463 -51.0855 -29.0789 -6.12438 -29.2033 6.94568 -8.15401 TIMING: 89640 CPU: 281.693, 0.00304/step Wall: 281.693, 0.00304/step, 0.346527 hours remaining, 234.000000 MB of memory in use. ENERGY: 89640 3972.7440 20529.0233 14917.2995 259.3684 -202765.3300 2965.8766 106.4663 0.0000 52232.6512 -107781.9006 300.1818 -160014.5519 -107411.5260 299.9578 7.5577 40.8767 767460.5464 10.4954 10.7443 PRESSURE: 89680 187.408 214.805 34.1299 215.866 -132.148 -225.12 92.8118 -294.889 -370.794 GPRESSURE: 89680 195.319 172.794 110.891 246.307 -165.96 -119.541 -19.8046 -332.254 -275.122 PRESSAVG: 89680 -26.9035 13.3005 11.2185 0.558928 -98.1933 -4.68732 46.1966 -41.0429 -86.3392 GPRESSAVG: 89680 -20.8868 7.16923 21.9302 -6.69555 -100.346 -4.02959 53.3163 -40.3886 -91.5438 TIMING: 89680 CPU: 281.817, 0.00309585/step Wall: 281.817, 0.00309585/step, 0.352858 hours remaining, 234.000000 MB of memory in use. ENERGY: 89680 3983.0802 20512.7490 14856.9863 244.9912 -203105.2291 3031.8108 109.2634 0.0000 52566.2428 -107800.1054 302.0989 -160366.3483 -107435.3515 300.2701 -105.1783 -81.9211 768057.8665 -70.4787 -70.9254 PRESSURE: 89720 297.835 -88.2278 -305.809 -100.578 237.429 -70.6927 -227.533 -81.2536 349.973 GPRESSURE: 89720 313.79 -114.278 -271.604 -115.601 237.168 -36.9471 -234.116 -164.631 425.422 PRESSAVG: 89720 7.89394 -15.1724 -85.1301 -22.4137 -44.6824 -25.9996 -5.48782 -86.2079 83.508 GPRESSAVG: 89720 4.62785 -0.719597 -102.864 -20.7285 -44.4701 -25.9209 -8.14956 -92.1854 87.041 TIMING: 89720 CPU: 281.939, 0.00306437/step Wall: 281.939, 0.00306437/step, 0.349237 hours remaining, 234.000000 MB of memory in use. ENERGY: 89720 4010.1109 20569.2148 14928.8294 244.2387 -203419.2089 3623.2918 108.5615 0.0000 52189.8745 -107745.0873 299.9359 -159934.9619 -107388.0300 300.2157 295.0790 325.4600 766858.2814 15.5732 15.7329 PRESSURE: 89760 -198.191 201.385 63.6712 206.883 -242.1 -143.16 154.448 -76.9022 91.4883 GPRESSURE: 89760 -133.408 84.13 155.991 190.182 -265.412 -125.127 85.179 95.3746 110.594 PRESSAVG: 89760 36.3965 -1.88703 -61.9597 -5.7159 -95.5231 -48.411 13.0769 -21.2691 5.7085 GPRESSAVG: 89760 39.2099 -3.17455 -50.4653 -10.0531 -96.2267 -44.2622 6.07252 -4.32203 3.48759 TIMING: 89760 CPU: 282.063, 0.00310257/step Wall: 282.063, 0.00310257/step, 0.353555 hours remaining, 234.000000 MB of memory in use. ENERGY: 89760 3956.7622 20775.7819 14931.4509 264.9058 -202972.7589 2973.7907 107.5214 0.0000 52190.3767 -107772.1694 299.9388 -159962.5461 -107408.9010 299.5567 -116.2677 -96.0753 768068.6355 -17.8060 -17.8431 PRESSURE: 89800 -279.288 -68.7273 -55.1895 -140.766 -21.0748 -64.1382 101.997 41.3453 -259.724 GPRESSURE: 89800 -180.777 -88.5469 -84.5858 -112.063 -14.8562 -194.107 224.033 48.2418 -285.245 PRESSAVG: 89800 9.30893 -16.992 -117.541 -50.2131 -2.6272 -98.0376 7.40822 -1.88562 -47.6525 GPRESSAVG: 89800 3.38504 -14.9826 -127.315 -50.1671 -0.181912 -102.959 26.441 -17.0028 -45.5742 TIMING: 89800 CPU: 282.186, 0.00307033/step Wall: 282.186, 0.00307032/step, 0.349846 hours remaining, 234.000000 MB of memory in use. ENERGY: 89800 4020.6942 20557.1625 14908.2335 240.3115 -203143.3356 3102.7996 107.0677 0.0000 52358.9987 -107848.0679 300.9079 -160207.0667 -107482.4598 300.4248 -186.6953 -160.2928 767816.8668 -13.6569 -14.1237 PRESSURE: 89840 -114.816 122.741 -87.1851 57.7353 -97.1816 -101.611 80.9804 -54.8143 16.8541 GPRESSURE: 89840 -48.217 93.2267 -171.156 -91.9696 -43.5435 -36.1229 75.9214 110.266 -17.3316 PRESSAVG: 89840 -46.0668 -5.46089 -30.0012 -67.0838 109.969 11.7372 143.144 106.716 58.5565 GPRESSAVG: 89840 -40.9431 -13.9681 -23.0755 -66.4602 108.772 8.55613 131.722 106.254 55.1049 TIMING: 89840 CPU: 282.31, 0.0030918/step Wall: 282.31, 0.0030918/step, 0.352259 hours remaining, 234.000000 MB of memory in use. ENERGY: 89840 4034.7142 20695.9872 14898.5289 234.3374 -203045.4939 3255.6901 112.0185 0.0000 51998.4430 -107815.7747 298.8358 -159814.2176 -107448.6783 300.0538 -65.0478 -36.3640 766889.2558 40.8197 40.9781 PRESSURE: 89880 -36.549 -23.8458 -79.5393 -141.636 -158.235 -101.663 101.559 -100.079 -172.655 GPRESSURE: 89880 -75.6238 13.1034 -146.081 -93.1068 -119.332 -124.537 118.727 -178.387 -113.671 PRESSAVG: 89880 -30.8969 -8.70852 24.0951 -105.27 11.2934 -3.38755 195.986 7.54942 85.2892 GPRESSAVG: 89880 -33.9287 -11.5166 17.8146 -93.7867 9.86274 3.138 202.647 15.4462 89.7892 TIMING: 89880 CPU: 282.433, 0.00308881/step Wall: 282.433, 0.00308881/step, 0.351884 hours remaining, 234.000000 MB of memory in use. ENERGY: 89880 3970.6084 20500.0694 14904.1236 258.4062 -202580.8454 2794.3011 112.6552 0.0000 52265.3062 -107775.3752 300.3694 -160040.6814 -107401.9184 299.7449 -122.4798 -102.8756 768422.6945 21.8952 21.9078 PRESSURE: 89920 207.453 30.2464 -91.976 -62.1732 335.444 -289.103 -3.7599 -266.836 199.592 GPRESSURE: 89920 282.201 36.3856 -14.2895 79.3257 332.133 -339.633 -0.818434 -269.534 193.848 PRESSAVG: 89920 -108.718 82.2912 -107.897 -23.8078 90.6611 -57.0304 32.2783 -49.6888 -8.18087 GPRESSAVG: 89920 -105.443 92.601 -98.8058 -28.3626 92.4677 -61.7016 24.9691 -53.6465 -12.1531 TIMING: 89920 CPU: 282.556, 0.00305976/step Wall: 282.556, 0.00305976/step, 0.34854 hours remaining, 234.000000 MB of memory in use. ENERGY: 89920 4031.6861 20555.7784 14933.5581 236.7657 -202894.1424 3032.9280 109.4662 0.0000 52255.9445 -107738.0155 300.3156 -159993.9600 -107372.8017 299.2749 247.4964 269.3939 767031.0598 -8.7460 -8.3762 PRESSURE: 89960 -62.4486 -102.076 -361.668 -144.919 3.04735 56.9162 -328.908 1.79436 724.619 GPRESSURE: 89960 -48.8855 -56.4028 -303.381 -160.261 29.7717 -32.7412 -111.165 73.1321 753.744 PRESSAVG: 89960 -65.8445 -44.1486 -82.7452 -110.883 -45.8654 46.3851 -21.127 22.1789 24.7104 GPRESSAVG: 89960 -66.9162 -47.4765 -92.5551 -117.063 -43.2957 47.2705 -15.5727 21.6362 23.4452 TIMING: 89960 CPU: 282.678, 0.00305277/step Wall: 282.678, 0.00305276/step, 0.34771 hours remaining, 234.000000 MB of memory in use. ENERGY: 89960 3924.8651 20733.6213 14913.0315 273.0218 -202611.1480 2850.1306 110.0392 0.0000 52188.7634 -107617.6752 299.9295 -159806.4386 -107265.4751 299.8449 221.7393 244.8767 767186.6018 -28.9998 -28.9222 WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES PRESSURE: 90000 162.921 -135.625 105.68 -120.415 -198.802 149.855 72.3851 125.155 -257.37 GPRESSURE: 90000 195.766 -212.72 47.0755 -96.5929 -173.163 111.586 -11.8606 13.8015 -238.134 PRESSAVG: 90000 47.3284 -33.4503 19.8964 -46.3334 -3.28098 69.9541 19.8523 44.839 -38.4163 GPRESSAVG: 90000 49.2926 -39.1214 24.529 -44.8125 -10.2998 75.2918 12.4904 45.086 -32.6533 TIMING: 90000 CPU: 282.826, 0.00370686/step Wall: 282.826, 0.00370686/step, 0.42217 hours remaining, 234.054688 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: 90000 3970.1807 20627.8244 14905.9914 241.4490 -202721.5929 3173.9756 118.7161 0.0000 52033.5609 -107649.8947 299.0376 -159683.4557 -107291.7306 299.6501 -97.7503 -71.8438 767062.7447 1.8771 2.1132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 PRESSURE: 90040 -173.183 -143.944 -0.32832 -83.7891 -271.721 -5.15043 -73.027 -31.2156 -60.6455 GPRESSURE: 90040 -193.21 -137.148 0.749846 9.12762 -198.315 110.366 -134.694 16.1182 -55.4424 PRESSAVG: 90040 5.636 -97.0129 88.095 -58.6977 10.5447 120.669 22.3755 87.0177 26.442 GPRESSAVG: 90040 2.58259 -98.0494 88.0226 -49.9617 14.8463 116.616 25.1097 87.2428 25.4521 TIMING: 90040 CPU: 282.952, 0.00314838/step Wall: 282.952, 0.00314839/step, 0.358531 hours remaining, 234.175781 MB of memory in use. ENERGY: 90040 4043.2596 20620.7185 14825.2850 248.7955 -202714.9355 3042.5092 112.9238 0.0000 52083.2832 -107738.1609 299.3233 -159821.4441 -107365.8236 299.2084 -168.5165 -148.9893 767453.8280 14.2076 14.2937 PRESSURE: 90080 181.283 -238.431 33.3961 -137.739 -192.758 93.1025 27.4964 128.016 -95.1395 GPRESSURE: 90080 196.202 -181.972 5.32415 -140.716 -120.268 114.115 -34.8322 64.3278 -106.39 PRESSAVG: 90080 -67.7487 -129.294 59.177 -46.7367 31.374 40.852 22.7832 45.0066 15.6713 GPRESSAVG: 90080 -65.161 -118.569 58.2595 -55.6466 27.1498 42.6813 18.374 46.5843 16.6166 TIMING: 90080 CPU: 283.076, 0.00310479/step Wall: 283.076, 0.00310479/step, 0.353532 hours remaining, 234.175781 MB of memory in use. ENERGY: 90080 3973.6858 20626.7771 14957.8234 243.1668 -202434.5008 2942.3503 108.3663 0.0000 51979.7259 -107602.6052 298.7282 -159582.3311 -107230.2888 299.8229 -35.5382 -10.1518 767390.8768 -6.9011 -7.1315 PRESSURE: 90120 133.684 89.7262 -166.405 110.21 -198.612 -68.1408 -103.893 -51.8341 -168.732 GPRESSURE: 90120 137.16 100.382 -262.653 -32.2702 -170.503 -125.339 -45.465 -18.6726 -132.868 PRESSAVG: 90120 128.889 -6.9402 -24.2935 65.1242 -126.091 30.5839 -2.9824 60.739 20.0411 GPRESSAVG: 90120 130.216 -19.105 -29.1028 71.2543 -124.383 28.3144 5.88949 54.2929 16.4211 TIMING: 90120 CPU: 283.2, 0.00308149/step Wall: 283.2, 0.00308149/step, 0.350844 hours remaining, 234.175781 MB of memory in use. ENERGY: 90120 3959.1029 20635.5740 14927.2769 249.2890 -202747.0471 2904.1186 113.4713 0.0000 52367.1342 -107591.0803 300.9546 -159958.2145 -107223.3954 300.4456 -77.8867 -55.4035 766682.5759 7.6130 7.4180 PRESSURE: 90160 -328.32 -148.16 -48.7834 -198.972 -81.5637 19.0826 44.9205 -44.6294 -391.889 GPRESSURE: 90160 -263.392 -103.764 -17.3339 -157.991 -47.3952 236.668 44.3819 -44.1591 -391.284 PRESSAVG: 90160 62.399 -3.44144 -129.517 -32.7228 -49.9571 82.4904 -40.5578 66.9581 -25.987 GPRESSAVG: 90160 58.3068 2.15304 -127.862 -39.6739 -47.0322 87.9549 -37.3003 71.1723 -23.6402 TIMING: 90160 CPU: 283.323, 0.003072/step Wall: 283.323, 0.00307201/step, 0.349731 hours remaining, 234.175781 MB of memory in use. ENERGY: 90160 3997.5429 20431.6898 14943.4782 267.0993 -202306.0034 2754.8583 107.9272 0.0000 52318.3945 -107485.0132 300.6745 -159803.4077 -107110.7049 300.0126 -267.2576 -234.0236 766928.0618 -4.5150 -4.1219 PRESSURE: 90200 -272.776 67.5851 -345.616 -1.09583 45.0289 68.4468 -275.737 -71.8509 -63.3373 GPRESSURE: 90200 -195.24 66.52 -338.376 -7.51933 82.5781 15.9074 -364.159 -18.9624 -89.7749 PRESSAVG: 90200 25.9122 76.4122 32.3257 22.8591 29.6615 6.37395 110.246 -100.793 2.20183 GPRESSAVG: 90200 28.4382 88.97 40.6741 27.0906 30.3899 -0.0142287 97.4334 -96.2747 -0.0516262 TIMING: 90200 CPU: 283.447, 0.00312233/step Wall: 283.447, 0.00312233/step, 0.355425 hours remaining, 234.175781 MB of memory in use. ENERGY: 90200 3954.2278 20557.9794 14927.3778 247.2890 -202494.7859 2806.5048 113.1874 0.0000 52390.3054 -107497.9143 301.0878 -159888.2197 -107128.0228 300.6430 -97.0280 -67.4790 767253.0616 19.2585 19.5922 PRESSURE: 90240 -216.253 -204.657 -58.0338 -294.979 -121.99 -17.88 -15.3535 -88.8468 24.0803 GPRESSURE: 90240 -259.593 -210.73 -25.0677 -277.701 -68.2074 -15.5556 82.7607 -233.358 92.546 PRESSAVG: 90240 -210.873 -10.693 -59.0475 -94.5329 160.992 43.5282 -4.44194 -69.7901 68.2149 GPRESSAVG: 90240 -209.067 -11.2585 -67.8945 -101.201 156.097 51.177 9.65617 -75.6477 71.7784 TIMING: 90240 CPU: 283.573, 0.00312981/step Wall: 283.573, 0.00312981/step, 0.356242 hours remaining, 234.175781 MB of memory in use. ENERGY: 90240 3995.1155 20720.6827 14880.7011 252.8933 -202707.5303 3039.6955 110.3425 0.0000 52122.5991 -107585.5006 299.5493 -159708.0997 -107222.0103 300.3193 -104.7211 -78.4183 765755.8348 6.1113 6.2697 PRESSURE: 90280 -401.418 241.826 -39.7065 156.725 -223.292 -148.672 42.6978 -189.073 -90.6292 GPRESSURE: 90280 -367.414 149.47 -61.4423 158.978 -206.744 -212.472 -31.5438 -150.894 -79.5332 PRESSAVG: 90280 -39.7903 101.348 35.8693 9.0755 27.4348 -43.0283 98.4885 -86.9347 15.7397 GPRESSAVG: 90280 -38.4427 100.989 38.7246 11.5604 30.8623 -45.0329 81.6776 -84.7726 11.0425 TIMING: 90280 CPU: 283.698, 0.00312517/step Wall: 283.698, 0.00312517/step, 0.355679 hours remaining, 234.175781 MB of memory in use. ENERGY: 90280 4025.9478 20729.5375 14938.4910 240.7350 -202503.1517 2688.1960 108.2284 0.0000 52272.5320 -107499.4839 300.4110 -159772.0159 -107140.3669 300.2641 -238.4464 -217.8973 766789.7035 1.1281 1.1540 PRESSURE: 90320 -48.6092 47.8967 -124.02 -22.0424 -332.785 316.026 11.18 316.484 79.6555 GPRESSURE: 90320 -83.1698 102.342 -38.0349 -16.9016 -285.886 289.762 -26.8857 302.117 161.686 PRESSAVG: 90320 -22.0813 35.2381 -164.678 -36.1817 -28.0171 5.76202 -53.4343 -9.02112 -34.71 GPRESSAVG: 90320 -25.0205 36.2284 -158.338 -34.9456 -31.9769 7.6027 -39.2674 -10.1009 -26.0922 TIMING: 90320 CPU: 283.822, 0.00310625/step Wall: 283.822, 0.00310625/step, 0.353491 hours remaining, 234.175781 MB of memory in use. ENERGY: 90320 4056.8310 20670.2948 14877.1726 240.8092 -202211.0395 2627.6238 109.7961 0.0000 52105.7660 -107522.7460 299.4526 -159628.5121 -107166.2980 300.1285 -100.5796 -69.1234 767036.2275 -28.2695 -27.6965 PRESSURE: 90360 -8.91569 178.288 6.48162 108.949 -95.9918 -65.6453 75.9181 -0.989306 302.804 GPRESSURE: 90360 0.273104 195.998 -64.9929 111.402 -134.411 -76.3187 74.8021 -81.8559 387.126 PRESSAVG: 90360 19.1984 92.588 -78.2 20.9024 44.6972 -70.1573 28.5825 -34.4762 11.9987 GPRESSAVG: 90360 16.1001 74.8431 -93.5639 23.7346 52.2012 -74.0742 24.2128 -33.049 7.05338 TIMING: 90360 CPU: 283.945, 0.00307401/step Wall: 283.945, 0.003074/step, 0.349788 hours remaining, 234.175781 MB of memory in use. ENERGY: 90360 3966.3681 20633.4421 14909.5979 263.1101 -202437.7092 2730.4579 111.6866 0.0000 52255.8873 -107567.1591 300.3153 -159823.0465 -107203.0421 300.5028 65.9654 84.3296 766591.0178 25.2981 25.1182 PRESSURE: 90400 -447.412 35.0016 157.917 6.20366 -104.711 73.5917 141.715 183.965 -161.431 GPRESSURE: 90400 -404.29 135.612 50.0468 -71.0135 -177.877 39.7443 208.352 176.854 -50.6334 PRESSAVG: 90400 -26.6076 67.7952 -59.5723 19.8584 -93.0451 -20.5055 -35.5967 71.4897 23.3332 GPRESSAVG: 90400 -21.9667 81.4592 -51.7171 12.7327 -98.4564 -23.6983 -33.0833 73.024 25.5222 TIMING: 90400 CPU: 284.068, 0.0030813/step Wall: 284.068, 0.0030813/step, 0.350583 hours remaining, 234.175781 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: 90400 3973.6098 20460.0276 14892.3497 233.5073 -202265.0612 2591.7613 113.5625 0.0000 52428.3858 -107571.8573 301.3067 -160000.2431 -107209.8336 300.7403 -237.8514 -210.9336 766851.5940 -32.1065 -31.6337 PRESSURE: 90440 41.7014 -61.8046 63.9094 -50.2462 -23.9023 -148.807 -49.6587 -8.64498 -84.1679 GPRESSURE: 90440 76.8941 -103.968 161.13 -17.6288 54.7086 -252.188 -67.9954 21.458 -145.197 PRESSAVG: 90440 -62.3944 76.5537 61.8241 63.7186 28.8049 -191.339 -0.762322 -56.635 66.1929 GPRESSAVG: 90440 -65.451 71.558 65.1722 66.8573 35.0677 -187.592 -0.598034 -59.8515 62.9604 TIMING: 90440 CPU: 284.191, 0.00307704/step Wall: 284.191, 0.00307703/step, 0.350064 hours remaining, 234.175781 MB of memory in use. ENERGY: 90440 4003.5929 20491.2045 14865.5108 252.7902 -202865.7487 3153.0695 105.7271 0.0000 52433.3782 -107560.4756 301.3353 -159993.8537 -107194.4263 300.4657 -22.1229 -4.5315 765822.2558 10.8678 10.8590 PRESSURE: 90480 248.751 33.8404 -2.4434 73.7208 -185.501 51.3008 -145.398 59.1248 -89.6283 GPRESSURE: 90480 280.81 -14.9058 117.699 -8.40262 -199.419 190.546 -213.783 59.5909 -10.442 PRESSAVG: 90480 50.629 -2.7726 102.682 26.1717 -48.3648 -76.472 -28.7828 0.483294 -81.8621 GPRESSAVG: 90480 58.4255 2.98957 97.9214 21.9567 -58.119 -85.2904 -27.0912 12.6468 -78.9482 TIMING: 90480 CPU: 284.314, 0.00307198/step Wall: 284.314, 0.00307198/step, 0.349455 hours remaining, 234.175781 MB of memory in use. ENERGY: 90480 3984.3604 20448.9323 14871.1711 253.5896 -202493.1034 2928.6396 100.5619 0.0000 52274.7716 -107631.0769 300.4238 -159905.8485 -107270.5101 300.6594 -8.7927 23.6496 766762.4320 -26.5326 -26.2139 PRESSURE: 90520 -146.549 99.7942 207.568 121.248 113.328 -62.9873 113.779 -131.905 -357.763 GPRESSURE: 90520 -118.524 38.3133 127.652 226.585 136.028 -8.03567 1.04132 -79.5736 -326.65 PRESSAVG: 90520 -87.4892 -9.1704 78.4956 25.0754 -61.9232 44.76 -49.4553 7.34781 -3.25813 GPRESSAVG: 90520 -93.3833 -9.85271 84.0713 32.6218 -55.4843 48.3759 -57.2892 -3.35152 -4.73029 TIMING: 90520 CPU: 284.438, 0.00309596/step Wall: 284.438, 0.00309596/step, 0.352148 hours remaining, 234.175781 MB of memory in use. ENERGY: 90520 3981.1080 20549.4444 14854.3607 258.6246 -202288.1617 2765.3564 98.1052 0.0000 52114.9103 -107666.2520 299.5051 -159781.1624 -107304.1686 300.4303 -130.3280 -103.0487 767637.9066 -50.8902 -51.1993 PRESSURE: 90560 -77.9719 -69.4777 9.99399 -38.2632 88.5158 -160.666 47.0233 -284.358 -485.832 GPRESSURE: 90560 11.6489 -56.0968 55.8793 -188.329 9.27409 -134.507 47.7972 -236.306 -420.849 PRESSAVG: 90560 1.10403 26.8567 99.5178 47.1461 -34.5038 21.1161 67.4349 -76.4216 -34.5243 GPRESSAVG: 90560 -0.610774 22.0407 96.2245 46.2383 -33.4608 31.1318 85.6997 -78.1821 -34.6344 TIMING: 90560 CPU: 284.56, 0.00306278/step Wall: 284.56, 0.00306278/step, 0.348341 hours remaining, 234.175781 MB of memory in use. ENERGY: 90560 3981.0446 20618.2336 14924.5644 254.7022 -202423.7065 2801.7088 117.7930 0.0000 52130.3324 -107595.3275 299.5937 -159725.6599 -107233.7905 299.9431 -158.4293 -133.3088 767391.5594 -22.6414 -22.9020 PRESSURE: 90600 469.519 -48.4041 -87.3445 -28.3743 27.9843 -3.71923 -35.5481 -77.9381 162.761 GPRESSURE: 90600 466.39 -87.4947 -107.705 98.8577 103.342 -56.8431 59.7178 -67.3188 168.191 PRESSAVG: 90600 46.2391 -110.779 -0.197458 -85.7816 -68.2089 -6.12798 60.8032 -124.258 3.74935 GPRESSAVG: 90600 51.5939 -101.827 3.10706 -91.944 -65.7238 -12.9893 53.6739 -119.351 -1.98928 TIMING: 90600 CPU: 284.683, 0.00307661/step Wall: 284.683, 0.00307661/step, 0.349879 hours remaining, 234.175781 MB of memory in use. ENERGY: 90600 3989.2867 20590.0190 14925.3303 243.7627 -202537.7859 2926.8401 103.7501 0.0000 52231.1966 -107527.6003 300.1734 -159758.7969 -107166.0841 300.0537 220.0883 245.9747 766061.5426 -6.0735 -5.3731 PRESSURE: 90640 -181.276 -134.2 -48.8528 -156.479 -123.539 -218.696 -27.7616 -231.817 220.084 GPRESSURE: 90640 -206.694 -220.27 -51.7588 -203.095 -99.2436 -247.884 25.6258 -193.737 308.219 PRESSAVG: 90640 9.91432 -111.248 81.7644 -114.751 74.5052 -54.0279 113.799 -90.0701 6.24918 GPRESSAVG: 90640 8.93264 -130.175 77.0322 -108.469 71.4427 -56.1244 110.777 -91.6815 8.79358 TIMING: 90640 CPU: 284.806, 0.00307623/step Wall: 284.806, 0.00307623/step, 0.349801 hours remaining, 234.175781 MB of memory in use. ENERGY: 90640 3954.6081 20559.8359 14920.8032 252.5779 -202681.8241 2981.5460 112.5094 0.0000 52307.2836 -107592.6600 300.6107 -159899.9436 -107226.8471 300.6948 -28.2434 0.7605 765121.1119 30.2229 29.7230 PRESSURE: 90680 -420.102 -1.66861 -165.846 -38.5496 -178.386 170.034 -109.818 196.847 146.752 GPRESSURE: 90680 -315.59 46.0995 -125.81 4.94453 -149.918 170.705 -131.42 230.809 114.214 PRESSAVG: 90680 27.3711 -79.6043 -86.2592 -101.832 -8.00709 -19.2477 -47.3507 -8.96236 99.684 GPRESSAVG: 90680 25.2403 -63.8466 -87.8615 -101.894 -8.82465 -11.6153 -51.3402 -17.0288 103.09 TIMING: 90680 CPU: 284.931, 0.0031089/step Wall: 284.931, 0.0031089/step, 0.353482 hours remaining, 234.175781 MB of memory in use. ENERGY: 90680 4000.4005 20615.5941 14880.4986 251.5243 -202611.6719 2886.4150 113.1236 0.0000 52318.0630 -107546.0528 300.6726 -159864.1158 -107193.4514 300.2937 -150.5786 -117.0979 767069.2015 39.6827 39.8353 PRESSURE: 90720 33.2052 -75.6178 -127.645 -144.17 -218.469 62.8409 -46.705 133.379 318.622 GPRESSURE: 90720 -19.3423 -51.4686 -1.21547 -123.69 -185.171 99.5026 -40.8825 72.3121 390.338 PRESSAVG: 90720 -12.3611 -20.078 -107.654 -76.175 -33.8177 50.9078 -40.2397 101.867 -74.376 GPRESSAVG: 90720 -10.5119 -31.5932 -103.34 -67.9396 -36.5075 44.5268 -49.8989 116.58 -75.5745 TIMING: 90720 CPU: 285.054, 0.00308714/step Wall: 285.054, 0.00308714/step, 0.350973 hours remaining, 234.175781 MB of memory in use. ENERGY: 90720 4000.0250 20786.9992 14781.7905 230.9554 -202427.3210 2683.9960 106.4771 0.0000 52267.5297 -107569.5480 300.3822 -159837.0777 -107212.7664 300.7242 44.4525 61.9416 766626.2116 -40.1849 -40.8646 PRESSURE: 90760 -68.6406 -160.559 144.787 -203.922 -30.1122 -76.4981 121.032 18.1711 -325.696 GPRESSURE: 90760 -34.7929 -251.66 205.833 -214.033 36.0992 -57.3716 85.1701 -94.7648 -336.038 PRESSAVG: 90760 32.8343 -44.6493 -185.346 -99.3574 -13.082 -54.3661 -152.551 32.4489 -8.34788 GPRESSAVG: 90760 33.555 -42.3589 -184.837 -108.171 -11.563 -44.7368 -143.187 19.3829 -8.4278 TIMING: 90760 CPU: 285.178, 0.00308017/step Wall: 285.178, 0.00308016/step, 0.350146 hours remaining, 234.175781 MB of memory in use. ENERGY: 90760 4039.8954 20555.1868 14934.3087 262.3182 -202361.3883 2738.8149 115.7143 0.0000 52296.0799 -107419.0702 300.5463 -159715.1500 -107057.7778 301.3875 -141.4829 -111.5771 765937.7198 3.8015 4.5214 PRESSURE: 90800 38.6945 -148.39 137.661 -186.169 -86.3835 -144.821 78.8082 -120.179 -85.4298 GPRESSURE: 90800 64.1577 -62.1903 169.447 -162.494 -67.6362 -144.458 4.55323 -29.8718 -65.2527 PRESSAVG: 90800 6.47718 -105.695 90.025 -149.516 -46.527 -8.13432 41.755 58.2333 0.347165 GPRESSAVG: 90800 8.17657 -94.1327 91.5609 -144.148 -42.829 -14.1741 43.3143 49.4961 -4.91062 TIMING: 90800 CPU: 285.301, 0.0030986/step Wall: 285.301, 0.00309861/step, 0.352208 hours remaining, 234.175781 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: 90800 4019.8127 20667.7072 14930.8658 255.4686 -202305.4318 2660.5044 117.3536 0.0000 52231.5650 -107422.1546 300.1755 -159653.7196 -107057.3696 300.6534 -44.3729 -22.9104 765886.2261 -13.2342 -13.1877 PRESSURE: 90840 -374.122 97.8858 -148.83 119.841 -376.245 51.4856 -235.173 16.2266 199.472 GPRESSURE: 90840 -281.092 48.1091 -145.672 167.05 -303.577 -39.0545 -180.299 -34.8006 134.555 PRESSAVG: 90840 27.837 -31.0858 75.1905 -33.5798 -4.90753 -52.2484 9.16825 -54.0858 -17.7073 GPRESSAVG: 90840 22.4848 -39.2944 61.8585 -29.5499 -10.37 -51.9939 9.89356 -46.5702 -6.91471 TIMING: 90840 CPU: 285.426, 0.00311441/step Wall: 285.426, 0.00311441/step, 0.35397 hours remaining, 234.175781 MB of memory in use. ENERGY: 90840 3989.2626 20558.8129 14954.8782 257.0103 -202545.3271 3018.6398 106.3014 0.0000 52232.3936 -107428.0282 300.1803 -159660.4218 -107062.2081 301.3766 -183.6313 -150.0382 766970.8568 1.7407 1.7333 PRESSURE: 90880 -11.8726 -7.61748 -148.976 16.3238 259.971 -56.602 -192.71 -111.837 -117.567 GPRESSURE: 90880 57.3168 -136.819 -102.609 51.3864 269.467 -129.924 -284.979 1.19862 -127.251 PRESSAVG: 90880 93.5351 90.3656 -97.1224 104.139 -47.5712 8.67859 -166.674 -44.8271 92.2916 GPRESSAVG: 90880 99.4272 91.6603 -81.3561 91.9704 -48.9987 -0.462548 -172.683 -37.2056 87.7485 TIMING: 90880 CPU: 285.549, 0.00307502/step Wall: 285.549, 0.00307502/step, 0.349459 hours remaining, 234.175781 MB of memory in use. ENERGY: 90880 3952.9191 20655.0633 14928.2043 246.0882 -202396.7570 2917.1376 105.5893 0.0000 52259.8979 -107331.8573 300.3384 -159591.7551 -106971.1672 300.5746 43.5105 66.5110 767589.8157 46.0852 46.0590 PRESSURE: 90920 -57.6719 -178.684 12.0223 -128.556 373.825 242.973 -41.0864 255.202 -237.98 GPRESSURE: 90920 84.3658 -239.345 -114.91 -69.8846 303.656 167.836 -2.59639 194.59 -220.639 PRESSAVG: 90920 -1.45881 -80.1684 92.8335 -40.4907 41.7097 64.5162 39.3392 39.9818 61.4559 GPRESSAVG: 90920 -3.32012 -71.7624 77.6694 -48.0098 42.8657 79.5201 49.5141 26.3916 62.3635 TIMING: 90920 CPU: 285.673, 0.00310542/step Wall: 285.673, 0.00310542/step, 0.35288 hours remaining, 234.175781 MB of memory in use. ENERGY: 90920 4049.0027 20567.6964 14856.2274 265.4561 -202481.8987 2995.0457 110.3776 0.0000 52245.5616 -107392.5313 300.2560 -159638.0929 -107027.9485 300.0111 26.0577 55.7942 766813.2924 33.9023 33.9697 PRESSURE: 90960 -104.706 -79.5513 -69.5303 -2.10966 -192.282 144.868 -132.853 171.465 -209.241 GPRESSURE: 90960 -135.854 -198.319 -5.68064 -18.846 -68.5206 4.60351 40.722 191.754 -216.894 PRESSAVG: 90960 41.0196 -49.6678 -25.5512 11.2133 59.3988 -1.77488 -81.979 29.069 3.58002 GPRESSAVG: 90960 41.5113 -70.9922 -16.6724 25.9059 62.7236 -8.43881 -90.2771 40.1426 -0.510269 TIMING: 90960 CPU: 285.797, 0.00308782/step Wall: 285.797, 0.00308782/step, 0.350844 hours remaining, 234.175781 MB of memory in use. ENERGY: 90960 4056.1340 20599.4157 14946.0272 244.2055 -202406.0534 2885.7256 110.3340 0.0000 52230.2205 -107333.9909 300.1678 -159564.2114 -106980.8177 300.6369 -168.7431 -140.4226 768074.5021 34.6661 34.5749 WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES PRESSURE: 91000 -115.037 -69.8062 70.921 -30.114 -220.359 -209.032 44.7574 -163.292 -168.852 GPRESSURE: 91000 24.6243 -6.54055 54.355 -22.417 -240.59 -165.696 -0.693181 -153.519 -184.226 PRESSAVG: 91000 -42.5996 -130.134 50.4011 -64.1353 -80.3426 -57.3428 7.1331 -30.5149 -51.7604 GPRESSAVG: 91000 -49.5992 -121.132 59.3821 -55.6939 -79.655 -53.624 3.53479 -31.37 -44.9685 TIMING: 91000 CPU: 286.027, 0.00576668/step Wall: 286.027, 0.00576668/step, 0.655159 hours remaining, 234.175781 MB of memory in use. ENERGY: 91000 3975.2135 20552.4481 14943.9847 235.7096 -202573.9087 3046.7082 112.1135 0.0000 52461.6969 -107246.0342 301.4981 -159707.7311 -106876.0177 300.5242 -168.0827 -133.3970 767284.8236 -58.2342 -58.0742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 PRESSURE: 91040 371.39 152.191 -128.568 132.689 209.693 100.408 -117.361 120.528 169.196 GPRESSURE: 91040 301.561 186.14 -13.5214 -62.5543 273.804 168.631 -46.7644 102.772 245.558 PRESSAVG: 91040 51.7312 -146.876 -52.0617 -150.951 45.3267 -8.04361 -53.6175 34.1745 24.2974 GPRESSAVG: 91040 56.7262 -151.419 -53.3753 -157.575 39.821 -13.2328 -40.9274 31.9324 25.0186 TIMING: 91040 CPU: 286.154, 0.00316248/step Wall: 286.154, 0.00316248/step, 0.359257 hours remaining, 234.175781 MB of memory in use. ENERGY: 91040 3972.3480 20540.6282 14921.9379 252.2733 -202380.5386 2951.3453 110.0477 0.0000 52253.0357 -107378.9226 300.2989 -159631.9583 -107016.4211 301.1397 250.0929 273.6411 767088.4426 40.4518 40.5219 PRESSURE: 91080 -255.139 -110.909 111.235 -132.158 189.604 -31.3655 87.3968 -61.6547 91.364 GPRESSURE: 91080 -200.881 -68.0627 4.09665 -61.362 191.463 -96.6053 87.2069 -7.83047 100.848 PRESSAVG: 91080 -49.1942 3.48975 124.893 -15.8665 20.9624 36.3247 121.548 32.9312 62.7691 GPRESSAVG: 91080 -49.1327 15.7194 119.685 -24.066 22.8927 31.4356 113.152 31.222 60.8838 TIMING: 91080 CPU: 286.278, 0.00309342/step Wall: 286.278, 0.00309342/step, 0.351378 hours remaining, 234.175781 MB of memory in use. ENERGY: 91080 4025.2532 20673.6233 14863.2422 249.5293 -202227.7935 2821.4649 117.9609 0.0000 52138.9911 -107337.7286 299.6435 -159476.7197 -106963.7711 299.8536 8.6096 30.4765 767856.1777 11.5124 11.5479 PRESSURE: 91120 -192.545 3.54426 76.716 21.2169 125.727 155.631 31.649 61.7264 -0.533873 GPRESSURE: 91120 -102.413 -121.994 109.435 -12.5762 92.1117 5.72877 -35.3762 62.0574 17.956 PRESSAVG: 91120 -80.7939 -53.4624 20.6218 -60.2715 -13.7701 89.033 -10.0387 20.9842 -23.0821 GPRESSAVG: 91120 -80.5075 -59.9748 11.8402 -63.1362 -10.5345 89.4243 -14.1076 24.7139 -27.1594 TIMING: 91120 CPU: 286.4, 0.00306252/step Wall: 286.4, 0.00306252/step, 0.347834 hours remaining, 234.175781 MB of memory in use. ENERGY: 91120 4019.1522 20397.1525 14895.7327 250.1387 -202309.0960 2824.0911 118.6363 0.0000 52500.2056 -107303.9868 301.7194 -159804.1924 -106932.7640 300.4135 -22.4508 2.5516 766954.3298 -39.2154 -39.4005 PRESSURE: 91160 62.2046 -128.807 206.076 -111.257 -104.347 113.67 96.0729 68.1547 -206.655 GPRESSURE: 91160 37.4689 -68.1877 275.716 -44.8233 -94.185 176.694 72.5673 77.8035 -104.689 PRESSAVG: 91160 9.54477 49.6223 101.186 70.8437 69.4438 -11.5588 11.1291 -83.7491 -55.8595 GPRESSAVG: 91160 12.4357 55.669 111.926 70.7838 65.9536 -9.91195 19.5685 -88.6188 -55.4847 TIMING: 91160 CPU: 286.524, 0.00309341/step Wall: 286.524, 0.00309341/step, 0.351308 hours remaining, 234.175781 MB of memory in use. ENERGY: 91160 3996.8075 20597.1727 14879.3064 240.5812 -202577.9922 2782.0517 113.9371 0.0000 52651.5279 -107316.6077 302.5891 -159968.1357 -106957.2835 301.6583 -82.9323 -53.8018 766432.8887 7.7097 7.6349 PRESSURE: 91200 -15.0434 352.12 -82.557 388.051 -295.182 87.2443 -177.628 70.24 -79.731 GPRESSURE: 91200 -19.3555 301.257 -160.579 370.058 -241.833 2.20386 -70.3583 25.1326 -48.6306 PRESSAVG: 91200 59.4389 10.9222 -41.8993 36.5103 15.6456 -10.3749 -144.054 -38.6354 31.6339 GPRESSAVG: 91200 55.9519 11.8692 -51.8755 41.6037 16.6647 -8.67481 -138.453 -34.5949 36.0149 TIMING: 91200 CPU: 286.649, 0.00312/step Wall: 286.649, 0.00312/step, 0.354293 hours remaining, 234.175781 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: 91200 4052.7703 20800.1556 14886.8878 248.6542 -202100.4731 2660.4985 125.7237 0.0000 52049.2626 -107276.5204 299.1278 -159325.7829 -106913.2369 300.8001 -129.9855 -103.2732 768170.6228 35.5728 36.2105 PRESSURE: 91240 -315.9 -199.929 33.2164 -133.151 -178.755 72.6971 0.0340605 97.325 -294.661 GPRESSURE: 91240 -277.118 -92.3924 41.4951 73.5845 -156.586 133.761 -117.141 5.60496 -302.112 PRESSAVG: 91240 -74.9099 87.261 -55.3885 138.138 -61.8567 17.5156 -110.041 21.7115 -38.3618 GPRESSAVG: 91240 -73.7604 85.0007 -50.6154 140.486 -65.3402 17.1855 -119.522 22.7663 -38.5253 TIMING: 91240 CPU: 286.772, 0.00309339/step Wall: 286.772, 0.00309338/step, 0.351236 hours remaining, 234.175781 MB of memory in use. ENERGY: 91240 4041.8601 20648.0681 14919.4588 269.0843 -202079.6179 2531.4997 129.1757 0.0000 52328.4327 -107212.0385 300.7322 -159540.4712 -106847.4017 300.2539 -263.1054 -245.2718 767818.4442 -58.3761 -59.2087 PRESSURE: 91280 65.6253 -148.413 -36.6164 -109.317 -67.6047 61.3422 -77.5851 20.1099 186.715 GPRESSURE: 91280 97.1118 -200.221 -32.6957 -101.405 -37.3196 -25.7506 -220.471 84.9972 219.346 PRESSAVG: 91280 -35.1144 5.95841 25.3589 64.5357 130.85 -26.5183 -15.0653 -21.5633 -1.15413 GPRESSAVG: 91280 -38.0542 6.04086 24.4234 63.5883 138.962 -18.5903 -11.7405 -29.5003 -4.68427 TIMING: 91280 CPU: 286.896, 0.0030811/step Wall: 286.896, 0.00308111/step, 0.349808 hours remaining, 234.175781 MB of memory in use. ENERGY: 91280 3987.2390 20515.8921 14949.6112 242.9358 -202422.6895 3068.4125 118.4846 0.0000 52297.0268 -107243.0875 300.5517 -159540.1143 -106879.7580 301.1385 61.5786 93.0460 767006.2525 31.5270 32.0745 PRESSURE: 91320 -55.6787 221.922 13.3393 219.712 95.5258 106.645 -81.9285 93.4059 -80.724 GPRESSURE: 91320 -55.0699 163.276 23.8295 273.759 136.19 154.914 12.3624 104.131 -41.6302 PRESSAVG: 91320 5.74908 -14.0726 4.23842 5.79915 -59.7989 111.935 -66.7396 71.0975 22.3346 GPRESSAVG: 91320 5.14497 -19.3884 4.25542 6.83362 -59.6457 104.024 -66.3055 75.6618 22.7185 TIMING: 91320 CPU: 287.019, 0.00308985/step Wall: 287.019, 0.00308985/step, 0.350767 hours remaining, 234.175781 MB of memory in use. ENERGY: 91320 4001.2594 20679.4177 14949.5591 233.6639 -202552.7252 2903.8181 114.3519 0.0000 52281.3521 -107389.3031 300.4616 -159670.6552 -107026.8256 300.4869 -13.6256 13.1632 767061.9705 -10.5717 -10.5941 PRESSURE: 91360 93.1671 -7.8615 104.194 -82.0081 -85.3218 -10.8449 41.3412 -6.66367 -168.009 GPRESSURE: 91360 161.709 6.17788 94.1491 -48.3799 -93.9426 31.2094 -44.0717 22.0957 -131.587 PRESSAVG: 91360 -27.9151 54.3551 -15.9441 10.2059 1.26772 125.323 -98.6619 132.788 -58.5362 GPRESSAVG: 91360 -18.7675 65.0878 -15.975 4.71468 -5.75198 126.898 -107.451 142.365 -61.1762 TIMING: 91360 CPU: 287.143, 0.00309317/step Wall: 287.143, 0.00309318/step, 0.35111 hours remaining, 234.175781 MB of memory in use. ENERGY: 91360 4052.6253 20526.7258 14902.1298 242.7506 -202784.9171 3254.9883 117.5353 0.0000 52253.2254 -107434.9367 300.3000 -159688.1621 -107067.7278 300.8455 -53.3877 -21.2736 766238.2032 -28.3945 -28.5652 PRESSURE: 91400 -89.9524 175.265 -12.7917 83.5543 -109.506 204.614 28.5213 200.111 182.245 GPRESSURE: 91400 -101.584 260.188 57.5682 61.1935 -19.163 290.436 25.1829 92.3628 174.058 PRESSAVG: 91400 -14.0646 -0.610653 -59.3174 -89.8196 10.4495 30.255 -64.9741 31.4835 55.9999 GPRESSAVG: 91400 -21.0985 -6.69327 -54.75 -90.9241 14.228 30.2673 -54.9829 19.8936 59.1213 TIMING: 91400 CPU: 287.267, 0.0030982/step Wall: 287.267, 0.0030982/step, 0.351645 hours remaining, 234.175781 MB of memory in use. ENERGY: 91400 3994.4168 20588.4142 14911.4837 246.0571 -202443.7628 2845.5324 107.9041 0.0000 52238.9182 -107511.0364 300.2178 -159749.9546 -107135.3493 300.9648 -5.7379 17.7701 766865.6795 17.4616 17.4169 PRESSURE: 91440 -414.761 -22.4456 -122.288 -69.6019 -144.607 -100.35 -77.8969 -180.214 -19.4595 GPRESSURE: 91440 -425.993 -140.103 -46.6015 69.7935 -99.9417 -39.633 -50.4822 -214.63 26.6183 PRESSAVG: 91440 -14.465 77.194 7.13569 10.441 51.528 -71.2378 51.3223 -108.827 -36.4637 GPRESSAVG: 91440 -11.0017 81.6694 5.43988 10.4948 46.4376 -67.9849 47.8975 -100.159 -33.1624 TIMING: 91440 CPU: 287.391, 0.00310052/step Wall: 287.391, 0.00310052/step, 0.351874 hours remaining, 234.175781 MB of memory in use. ENERGY: 91440 4088.0476 20713.2971 14934.0809 243.7518 -202654.1818 2865.1333 115.0260 0.0000 52163.5570 -107531.2881 299.7847 -159694.8451 -107156.5424 300.3349 -192.9425 -166.4389 767180.9713 0.1998 0.7578 PRESSURE: 91480 -173.458 -185.761 41.3587 -143.975 -156.5 106.766 49.08 -6.57063 -207.027 GPRESSURE: 91480 -178.519 -208.564 120.374 -87.4671 -83.2645 167.633 -83.1134 49.1439 -202.984 PRESSAVG: 91480 56.8629 -103.92 -38.421 -103.066 -49.2815 108.638 -16.3312 9.42439 63.3864 GPRESSAVG: 91480 49.0731 -109.365 -44.3808 -100.247 -43.4789 100.788 -21.5051 2.11146 63.4217 TIMING: 91480 CPU: 287.516, 0.00311841/step Wall: 287.516, 0.00311841/step, 0.35387 hours remaining, 234.175781 MB of memory in use. ENERGY: 91480 3890.9645 20474.0773 14893.7222 247.1194 -201956.0462 2519.9068 110.5859 0.0000 52212.1837 -107607.4865 300.0641 -159819.6702 -107237.4100 300.1867 -178.9949 -154.9226 767914.5101 23.6559 23.0053 PRESSURE: 91520 -160.453 -174.371 -110.459 -101.692 -280.208 -120.781 -162.061 -193.03 -71.7001 GPRESSURE: 91520 -115.025 -238.249 -127.253 -54.8004 -265.929 -113.688 -100.917 -193.057 -40.3727 PRESSAVG: 91520 -33.2068 -122.976 -59.6649 -58.1591 42.713 43.826 -89.274 -41.7231 -100.302 GPRESSAVG: 91520 -28.8537 -120.551 -53.4023 -62.1957 39.0664 48.8067 -84.5979 -32.9309 -101.92 TIMING: 91520 CPU: 287.64, 0.00309715/step Wall: 287.64, 0.00309715/step, 0.351423 hours remaining, 234.175781 MB of memory in use. ENERGY: 91520 4082.3699 20426.1859 14880.0634 255.3145 -202260.0357 2688.9305 111.5267 0.0000 52154.2276 -107661.4172 299.7311 -159815.6448 -107296.8060 299.2163 -170.7868 -140.4422 767253.5287 -30.2654 -30.5692 PRESSURE: 91560 297.936 2.13841 136.688 10.4846 -87.728 67.9549 72.287 41.8038 -311.41 GPRESSURE: 91560 240.397 15.5107 121.29 -1.05887 -31.8642 87.9355 -31.1543 8.02078 -233.796 PRESSAVG: 91560 -13.7809 25.357 41.0833 65.5048 28.9719 98.2667 -14.5967 39.4813 -10.9073 GPRESSAVG: 91560 -15.8975 30.1937 40.0377 66.4097 27.3065 102.243 -24.9974 26.3322 -6.98937 TIMING: 91560 CPU: 287.764, 0.00310025/step Wall: 287.764, 0.00310025/step, 0.35174 hours remaining, 234.175781 MB of memory in use. ENERGY: 91560 3986.1040 20556.7205 14896.9497 256.3097 -202277.4815 2825.7804 109.1013 0.0000 52131.0594 -107515.4564 299.5979 -159646.5158 -107148.1795 299.8141 -33.7339 -8.4214 765337.3846 1.4279 1.4732 PRESSURE: 91600 -112.162 147.864 -204.918 140.802 -55.828 32.1342 -248.005 29.0416 -142.743 GPRESSURE: 91600 -44.6917 102.101 -219.472 140.581 -15.4368 9.83793 -201.265 31.6359 -166.985 PRESSAVG: 91600 -10.2809 25.2381 49.3911 25.6477 111.193 8.19634 0.324298 -10.789 7.73963 GPRESSAVG: 91600 -3.91572 20.1453 46.869 19.1543 114.967 6.48924 13.167 -3.50577 -1.03214 TIMING: 91600 CPU: 287.888, 0.00311047/step Wall: 287.888, 0.00311047/step, 0.352866 hours remaining, 234.175781 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: 91600 4012.0781 20585.3916 14830.4467 249.7484 -202473.7578 3046.8083 112.3564 0.0000 52196.4603 -107440.4680 299.9738 -159636.9283 -107079.3832 299.9311 -103.5779 -75.7044 766603.4637 36.2173 36.6731 PRESSURE: 91640 -70.1215 -17.1125 17.5977 -6.32247 10.7943 -315.228 -28.0057 -254.316 300.706 GPRESSURE: 91640 -86.6864 -52.6057 -99.2627 21.7178 72.6087 -232.924 23.3487 -204.572 348.229 PRESSAVG: 91640 -43.5269 -81.0583 32.3927 -74.5537 113.995 -62.0674 -21.9016 -25.6603 1.25362 GPRESSAVG: 91640 -46.7864 -86.9963 24.8395 -52.8801 112.763 -66.4059 -17.8479 -17.3346 4.85861 TIMING: 91640 CPU: 288.012, 0.0030979/step Wall: 288.012, 0.00309791/step, 0.351406 hours remaining, 234.175781 MB of memory in use. ENERGY: 91640 3931.0629 20368.0537 14907.4576 266.2742 -202398.8413 3045.5508 115.0356 0.0000 52216.7588 -107548.6476 300.0904 -159765.4064 -107180.2425 300.0827 80.4595 111.3838 765960.2971 23.9072 23.6118 PRESSURE: 91680 422.032 -223.919 20.7945 -209.782 277.907 -59.9393 -43.9547 -62.2935 182.264 GPRESSURE: 91680 467.54 -274.072 99.9878 -127.361 233.796 17.0459 -12.5618 -157.963 258.919 PRESSAVG: 91680 -125.025 -110.479 38.0411 -97.0576 17.6464 7.29773 -16.5881 32.6451 62.5539 GPRESSAVG: 91680 -126.33 -108.921 43.3665 -102.264 21.8996 13.4675 -24.2933 26.5838 58.4423 TIMING: 91680 CPU: 288.136, 0.00310863/step Wall: 288.136, 0.00310863/step, 0.352587 hours remaining, 234.175781 MB of memory in use. ENERGY: 91680 4005.2617 20442.2056 14820.0988 263.0261 -202644.5017 3074.8206 118.3714 0.0000 52413.2155 -107507.5021 301.2195 -159920.7176 -107135.3532 300.9042 294.0677 320.0851 765481.0338 -14.9416 -15.3294 PRESSURE: 91720 139.613 -23.1248 -174.036 -17.6707 451.8 -241.248 -183.81 -267.552 256.663 GPRESSURE: 91720 193.127 85.8921 -109.887 -29.8766 482.788 -225.789 -153.606 -186.151 232.756 PRESSAVG: 91720 -10.764 -61.1844 69.013 -47.9235 19.1 -66.5184 30.9496 -85.3697 -44.9462 GPRESSAVG: 91720 -8.80449 -56.4396 72.3166 -49.1751 8.9635 -72.5502 41.1733 -84.2807 -37.1611 TIMING: 91720 CPU: 288.26, 0.00308732/step Wall: 288.26, 0.00308732/step, 0.350136 hours remaining, 234.175781 MB of memory in use. ENERGY: 91720 3961.9277 20556.3316 14802.7863 231.2437 -202497.5326 3002.5957 120.3543 0.0000 52247.8867 -107574.4068 300.2693 -159822.2934 -107209.8868 300.4611 282.6920 302.8903 765673.5081 -12.2034 -12.3340 PRESSURE: 91760 79.6434 -170.815 49.2709 -175.875 -99.8338 40.65 95.4362 18.6886 -53.1329 GPRESSURE: 91760 95.1607 -162.028 152.619 -246.232 -114.446 73.257 91.2356 -195.325 7.66077 PRESSAVG: 91760 14.9733 -21.661 -6.92007 -31.1406 3.14726 -56.2695 3.29193 -77.5303 32.5147 GPRESSAVG: 91760 11.8634 -36.0799 -3.2107 -34.4377 13.6255 -62.2077 -12.6577 -76.5685 25.4393 TIMING: 91760 CPU: 288.383, 0.00308933/step Wall: 288.383, 0.00308933/step, 0.35033 hours remaining, 234.175781 MB of memory in use. ENERGY: 91760 3989.6770 20433.5564 14872.8788 247.0651 -202594.7192 3040.8983 118.1071 0.0000 52331.8245 -107560.7121 300.7517 -159892.5365 -107198.0758 299.9196 -24.4411 -3.8747 764763.6520 16.8784 16.9761 PRESSURE: 91800 -730.106 -83.4628 -410.102 -117.183 -541.075 -63.3605 -334.047 -90.492 -495.443 GPRESSURE: 91800 -710.618 -41.1953 -390.706 -90.2309 -527.31 -77.8079 -285.586 -40.2033 -431.064 PRESSAVG: 91800 27.4044 -58.8232 1.35929 -65.9071 34.3285 -49.7552 67.7 -78.7287 109.468 GPRESSAVG: 91800 39.3767 -51.211 -0.551661 -59.6451 22.0579 -48.2285 73.6103 -67.9807 110.754 TIMING: 91800 CPU: 288.507, 0.00308164/step Wall: 288.507, 0.00308165/step, 0.349425 hours remaining, 234.175781 MB of memory in use. ENERGY: 91800 3932.4456 20648.6391 14930.7776 249.0109 -202321.5990 2783.8780 125.2522 0.0000 52116.1526 -107535.4429 299.5122 -159651.5955 -107172.8340 300.2286 -588.8743 -556.3309 767470.9605 57.0670 57.3961 PRESSURE: 91840 127.26 -144.272 129.307 -211.486 -150.235 -235.052 240.298 -166.095 -211.974 GPRESSURE: 91840 77.4804 -134.124 222.893 -199.394 -3.97215 -314.475 194.148 -109.47 -224.021 PRESSAVG: 91840 74.4282 -0.700357 -139.042 -57.7438 -31.4314 -82.6436 -35.5805 -68.0067 -22.0184 GPRESSAVG: 91840 62.7756 0.684255 -143.577 -67.7286 -17.2866 -80.4585 -37.6227 -76.0393 -25.1506 TIMING: 91840 CPU: 288.63, 0.00309644/step Wall: 288.63, 0.00309644/step, 0.351068 hours remaining, 234.175781 MB of memory in use. ENERGY: 91840 3896.5616 20719.3150 14845.2067 253.9825 -202922.9228 3048.0246 118.4447 0.0000 52527.6167 -107513.7710 301.8769 -160041.3877 -107157.4233 300.6300 -78.3164 -50.1710 767525.5543 6.9928 6.7795 PRESSURE: 91880 -97.5008 204.026 -164.309 175.383 315.592 31.514 -56.0602 127.165 337.412 GPRESSURE: 91880 12.9677 174.717 -208.447 155.113 260.505 93.7948 51.457 97.0527 352.457 PRESSAVG: 91880 -58.3464 58.5133 -63.227 13.7316 -19.5799 -89.0755 44.7853 -6.01691 -21.3301 GPRESSAVG: 91880 -48.4703 67.521 -60.0758 14.9245 -30.6907 -88.8971 42.064 -12.6366 -19.3141 TIMING: 91880 CPU: 288.755, 0.00310976/step Wall: 288.755, 0.00310976/step, 0.352543 hours remaining, 234.175781 MB of memory in use. ENERGY: 91880 4004.0315 20681.0217 14841.3217 232.2092 -202546.7796 3027.9580 113.9109 0.0000 52232.7481 -107413.5784 300.1823 -159646.3266 -107056.2888 300.6851 185.1678 208.6434 768113.4095 -33.0855 -32.8250 PRESSURE: 91920 135.053 44.0182 128.307 9.03243 469.002 92.0514 139.808 136.109 110.145 GPRESSURE: 91920 106.225 196.415 82.9175 79.9996 549.499 55.0144 -57.7089 91.9634 140.631 PRESSAVG: 91920 -117.27 8.5235 -89.9342 -28.5968 53.2873 -73.3214 -17.0233 7.08596 7.80009 GPRESSAVG: 91920 -127.087 9.07399 -86.1444 -22.4792 57.5513 -66.371 -17.0967 18.216 11.8104 TIMING: 91920 CPU: 288.879, 0.00310341/step Wall: 288.879, 0.00310341/step, 0.351789 hours remaining, 234.175781 MB of memory in use. ENERGY: 91920 3990.4683 20426.2383 14898.9244 250.1281 -202704.4916 3142.4440 114.3017 0.0000 52503.0320 -107378.9547 301.7356 -159881.9868 -106995.9712 300.8160 238.0666 265.4516 767793.3082 -18.7275 -19.2419 PRESSURE: 91960 8.9823 -215.018 -64.9337 -192.97 96.917 139.849 -132.572 93.6843 289.747 GPRESSURE: 91960 125.518 -254.097 -130.73 -213.684 58.3984 121.565 -131.091 142.788 281.273 PRESSAVG: 91960 -62.7902 -11.7814 6.61006 -14.7945 37.0735 -93.1199 -18.2549 -99.1912 -10.5009 GPRESSAVG: 91960 -57.3009 -25.9786 5.7021 -7.79528 39.7517 -97.5095 -14.316 -105.023 -17.3253 TIMING: 91960 CPU: 289.004, 0.00312855/step Wall: 289.004, 0.00312854/step, 0.354603 hours remaining, 234.175781 MB of memory in use. ENERGY: 91960 3977.0008 20619.1697 14923.7258 243.4449 -202737.6587 3145.6771 116.3403 0.0000 52339.5010 -107372.7991 300.7958 -159712.3002 -106996.2015 300.1930 131.8820 155.0633 767017.6542 -12.0725 -11.6249 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 -240.435 -134.517 178.92 -86.5813 -427.068 -42.1654 36.6218 -133.306 -53.7974 GPRESSURE: 92000 -175.993 -136.165 255.404 -134.668 -437.519 -74.7233 -0.770654 -64.2751 -26.5253 PRESSAVG: 92000 15.0575 -135.575 101.784 -98.3916 -27.6146 101.02 -22.9047 39.3893 44.1788 GPRESSAVG: 92000 16.1337 -122.157 99.3165 -108.512 -28.775 107.436 -25.6808 30.7275 42.4178 TIMING: 92000 CPU: 289.17, 0.00413569/step Wall: 289.17, 0.00413569/step, 0.468712 hours remaining, 234.175781 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: 92000 4016.2668 20621.3260 14950.8932 245.6166 -202154.5011 2675.2690 122.2895 0.0000 52219.0119 -107303.8281 300.1034 -159522.8401 -106931.1451 300.3892 -240.4336 -213.3457 769593.9007 10.5405 9.9255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 PRESSURE: 92040 -522.192 -127.316 92.8916 -74.9533 122.918 119.027 3.48587 11.5567 585.558 GPRESSURE: 92040 -341.251 -68.84 154.177 -112.2 89.2652 114.709 -132.814 15.7004 523.783 PRESSAVG: 92040 -17.3154 -21.8808 152.395 34.6093 -114.817 123.476 26.6034 25.2953 -43.7525 GPRESSAVG: 92040 -15.8996 -18.1036 161.246 29.7065 -119.687 109.011 28.1875 37.1364 -37.4 TIMING: 92040 CPU: 289.297, 0.0031829/step Wall: 289.297, 0.0031829/step, 0.360694 hours remaining, 234.175781 MB of memory in use. ENERGY: 92040 4079.5294 20622.7095 14992.5371 248.1703 -202789.2305 3138.1025 121.0968 0.0000 52294.2853 -107292.7996 300.5360 -159587.0849 -106927.6435 300.7075 62.0947 90.5991 768056.2146 -58.6284 -57.6621 PRESSURE: 92080 -213.838 137.383 0.924293 130.952 -29.2549 -52.0637 10.4682 -168.26 -503.825 GPRESSURE: 92080 -199.748 9.68334 -64.9504 132.368 49.2808 -54.4713 69.2397 -94.9852 -535.531 PRESSAVG: 92080 3.9732 -14.7955 20.0627 11.4642 90.6722 85.4477 -10.7745 -38.1633 69.3141 GPRESSAVG: 92080 -6.24381 -18.7429 8.71905 12.4745 95.8285 89.9979 -5.78318 -40.2805 72.8071 TIMING: 92080 CPU: 289.421, 0.00310339/step Wall: 289.421, 0.00310339/step, 0.351649 hours remaining, 234.175781 MB of memory in use. ENERGY: 92080 4044.2001 20691.1898 14953.7784 248.6481 -202585.4483 2834.1384 123.1074 0.0000 52453.1471 -107237.2390 301.4490 -159690.3861 -106863.4131 301.1316 -248.9726 -228.6661 769353.2669 54.6531 54.1306 PRESSURE: 92120 -354.557 -79.8985 -86.4964 -133.686 -8.38788 310.16 -10.0998 206.992 -78.3362 GPRESSURE: 92120 -281.753 -100.059 -127.662 -51.0283 -16.8637 314.007 12.1032 -28.0554 -60.8469 PRESSAVG: 92120 -23.6651 63.8025 -117.731 33.347 -73.9597 51.385 -66.6563 -51.5299 1.67856 GPRESSAVG: 92120 -17.0807 63.5209 -113.15 41.9152 -76.4699 50.7076 -58.4268 -57.7857 0.0890962 TIMING: 92120 CPU: 289.546, 0.00312423/step Wall: 289.546, 0.00312423/step, 0.353975 hours remaining, 234.175781 MB of memory in use. ENERGY: 92120 3946.6010 20571.2704 14812.5519 258.1456 -202048.7456 2683.2560 123.0239 0.0000 52349.8209 -107304.0759 300.8551 -159653.8968 -106935.1003 300.8272 -147.0938 -119.8211 769626.2434 -31.9821 -31.1538 PRESSURE: 92160 -104.292 -77.428 -80.6551 -139.392 201.655 -222.733 -10.2015 -297.868 45.6487 GPRESSURE: 92160 -76.7426 -73.3878 -136.33 -63.9472 210.985 -129.372 20.8287 -264.858 74.852 PRESSAVG: 92160 -25.4944 -7.32344 -111.573 -67.5239 88.3249 -8.73434 -42.7135 -103.299 11.3583 GPRESSAVG: 92160 -26.2686 -4.32838 -112.205 -77.8406 92.1141 -5.7002 -57.0452 -101.175 6.77358 TIMING: 92160 CPU: 289.671, 0.00311956/step Wall: 289.671, 0.00311956/step, 0.353412 hours remaining, 234.175781 MB of memory in use. ENERGY: 92160 3875.3742 20680.1151 14936.8798 252.3688 -202378.0981 2862.9822 124.4847 0.0000 52311.5593 -107334.3340 300.6353 -159645.8933 -106967.2132 300.7499 47.6704 69.6983 768432.7199 24.7296 24.2064 PRESSURE: 92200 363.663 169.686 86.3821 90.6391 23.635 -16.0623 65.7189 -57.0488 37.0024 GPRESSURE: 92200 421.02 110.62 104.156 70.3718 13.3459 -42.7296 142.435 -129.779 83.207 PRESSAVG: 92200 23.9619 99.0361 -81.7769 25.8641 -41.6662 58.374 -48.5594 4.31507 -81.475 GPRESSAVG: 92200 23.0301 92.5133 -82.2352 34.9268 -48.5104 61.1649 -40.3043 -3.14657 -73.1278 TIMING: 92200 CPU: 289.796, 0.0031199/step Wall: 289.796, 0.0031199/step, 0.353416 hours remaining, 234.175781 MB of memory in use. ENERGY: 92200 3971.8489 20631.5986 14922.0288 264.4495 -202593.4831 3027.1103 122.4340 0.0000 52331.0132 -107322.9998 300.7471 -159654.0130 -106955.5023 300.5952 141.4336 172.5243 768723.7632 -33.0598 -32.8694 PRESSURE: 92240 292.01 151.183 104.423 96.6197 -104.973 -57.5155 74.0333 -51.5052 7.35883 GPRESSURE: 92240 235.932 208.58 -52.0728 49.651 36.4353 -47.2886 77.921 -19.2807 -22.1476 PRESSAVG: 92240 71.6509 72.3664 217.36 10.0668 -97.8084 12.6963 182.98 -4.8988 51.7144 GPRESSAVG: 92240 68.2109 71.8303 213.681 5.63795 -88.6193 19.9849 173.347 1.54945 45.0902 TIMING: 92240 CPU: 289.92, 0.00310112/step Wall: 289.92, 0.00310112/step, 0.351253 hours remaining, 234.175781 MB of memory in use. ENERGY: 92240 4012.7235 20740.0254 14930.5384 257.5695 -202449.1062 2859.1513 118.5500 0.0000 52211.5829 -107318.9654 300.0607 -159530.5483 -106956.2320 300.8578 64.7987 83.4065 768249.4542 8.5189 8.2272 PRESSURE: 92280 -380.322 -119.991 306.971 -121.673 267.117 -100.47 262.808 -73.1465 20.9311 GPRESSURE: 92280 -244.464 -73.0597 282.354 -55.9017 197.525 -140.795 290.039 -193.018 34.0592 PRESSAVG: 92280 -31.6417 -19.1706 129.41 -48.0455 135.848 -33.0611 84.1559 -19.55 23.9068 GPRESSAVG: 92280 -21.7984 -10.6948 135.896 -43.3545 130.85 -40.6809 84.3357 -17.3393 21.5444 TIMING: 92280 CPU: 290.044, 0.00310419/step Wall: 290.044, 0.0031042/step, 0.351567 hours remaining, 234.175781 MB of memory in use. ENERGY: 92280 3986.6242 20612.7886 14865.6778 257.1723 -202538.3267 2786.3013 128.3195 0.0000 52519.3658 -107382.0773 301.8295 -159901.4431 -107020.3151 301.0350 -30.7582 -4.2935 767043.2630 42.7043 43.5322 LDB: ============= START OF LOAD BALANCING ============== 303.239 LDB: ============== END OF LOAD BALANCING =============== 303.239 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 303.241 PRESSURE: 92320 -208.002 -32.9189 20.0903 -15.0974 -116.12 -96.876 1.74926 -50.957 3.71055 GPRESSURE: 92320 -247.237 -103.248 68.018 90.0329 -73.8991 -58.9621 -42.2107 -106.475 73.2993 PRESSAVG: 92320 -45.8945 22.3398 -7.78004 29.5349 -0.510953 -67.4722 -27.2112 -30.1885 55.7394 GPRESSAVG: 92320 -51.9719 7.61134 -22.7364 26.9237 0.828563 -66.5547 -16.9558 -38.6448 60.3315 TIMING: 92320 CPU: 290.17, 0.003145/step Wall: 290.17, 0.00314499/step, 0.356153 hours remaining, 235.601562 MB of memory in use. ENERGY: 92320 4058.1577 20574.8964 14970.9106 248.2254 -202567.0045 2944.4930 121.3793 0.0000 52300.8880 -107348.0541 300.5739 -159648.9421 -106985.1424 300.4406 -106.8038 -82.6121 766993.0239 3.1113 3.0627 PRESSURE: 92360 -322.23 -221.566 93.4775 -207.038 51.5954 -53.9295 65.6142 -6.1593 -154.129 GPRESSURE: 92360 -235.115 -242.827 68.6065 -158.075 -3.6621 -33.5303 72.4435 -14.9405 -76.1664 PRESSAVG: 92360 -40.5659 -56.4288 33.7857 -36.8026 58.6911 -32.6092 9.88556 11.5662 -4.99966 GPRESSAVG: 92360 -39.3146 -42.1879 36.889 -39.7573 58.5567 -34.5801 13.9523 26.3678 -5.32864 TIMING: 92360 CPU: 290.294, 0.00311291/step Wall: 290.294, 0.00311291/step, 0.352485 hours remaining, 235.671875 MB of memory in use. ENERGY: 92360 3943.5133 20600.1025 14964.1755 256.4596 -202221.1180 2791.3597 124.8250 0.0000 52124.2214 -107416.4611 299.5586 -159540.6824 -107036.4599 300.6338 -141.5881 -104.9812 767900.3655 4.3752 4.6378 LDB: ============= START OF LOAD BALANCING ============== 303.552 LDB: Largest compute 6987 load 0.031399 is 16.1% of average load 0.195152 LDB: Average compute 0.004386 is 2.2% of average load 0.195152 LDB: TIME 303.556 LOAD: AVG 0.195152 MAX 0.218322 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.672 MB LDB: TIME 303.556 LOAD: AVG 0.195152 MAX 0.218322 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.672 MB LDB: TIME 303.556 LOAD: AVG 0.195152 MAX 0.217385 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.672 MB LDB: ============== END OF LOAD BALANCING =============== 303.558 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 303.563 PRESSURE: 92400 368.178 18.5788 108.079 49.0186 15.9523 -133.497 84.354 -67.729 -69.9244 GPRESSURE: 92400 297.513 -40.9296 164.625 37.3511 113.365 -97.04 56.0728 -92.0044 -39.8341 PRESSAVG: 92400 37.3624 -43.4509 -0.233376 -18.4447 -44.2218 -30.0702 -16.8672 29.189 8.98321 GPRESSAVG: 92400 39.5268 -57.3215 11.3417 -18.3838 -44.9452 -35.6052 -29.8253 29.8369 7.47202 TIMING: 92400 CPU: 290.43, 0.00340326/step Wall: 290.43, 0.00340326/step, 0.385324 hours remaining, 235.886719 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: 92400 3949.7296 20549.2383 14891.5363 225.6921 -202470.3060 2917.4166 109.0959 0.0000 52267.2745 -107560.3227 300.3807 -159827.5972 -107190.7377 299.7337 104.7352 123.6814 767666.6037 0.7079 0.6845 PRESSURE: 92440 -123.127 -50.2015 -9.69642 -43.0326 298.866 200.04 -95.2866 193.329 1.69012 GPRESSURE: 92440 -67.8786 27.1801 103.421 -51.8979 205.91 140.367 -111.792 132.353 128.946 PRESSAVG: 92440 31.8329 -3.1427 12.0862 17.8806 -27.6213 1.99719 -40.6294 24.9754 -84.1044 GPRESSAVG: 92440 31.4745 2.90561 16.4711 23.7768 -27.7675 5.22687 -45.3328 24.0873 -82.5035 TIMING: 92440 CPU: 290.554, 0.00309955/step Wall: 290.554, 0.00309955/step, 0.350904 hours remaining, 235.886719 MB of memory in use. ENERGY: 92440 3987.2368 20647.0148 14921.5297 257.1827 -202397.6737 2609.4499 104.1291 0.0000 52271.7144 -107599.4164 300.4063 -159871.1308 -107237.9049 300.1142 59.1430 88.9925 766912.2538 -26.6309 -26.2655 PRESSURE: 92480 464.645 -132.632 13.5954 -158.615 -86.0502 313.721 -71.2686 259.201 21.4917 GPRESSURE: 92480 457.432 -99.297 13.5426 -121.339 -56.7243 265.772 -117.841 175.181 80.3303 PRESSAVG: 92480 82.8426 -24.3143 71.0742 -33.7251 -125.992 128.762 -26.0241 95.8585 0.473266 GPRESSAVG: 92480 78.3792 -29.0807 69.5577 -28.2299 -122.265 133.584 -19.6722 80.804 1.7153 TIMING: 92480 CPU: 290.678, 0.0030912/step Wall: 290.678, 0.0030912/step, 0.349924 hours remaining, 235.886719 MB of memory in use. ENERGY: 92480 4004.4986 20535.8396 14910.8718 251.2795 -202967.1465 3080.6013 111.0233 0.0000 52496.3567 -107576.6757 301.6973 -160073.0324 -107219.3119 301.1025 133.3623 160.3461 766226.1077 -14.2254 -14.0570 PRESSURE: 92520 -214.025 -13.9282 -59.4917 -52.1929 328.818 48.3612 -140.233 -4.753 195.529 GPRESSURE: 92520 -191.02 -10.7504 -56.4087 -33.6336 367.844 3.41792 -110.297 69.873 212.043 PRESSAVG: 92520 27.7431 -55.4282 105.269 -97.38 38.1983 52.6666 25.0013 -7.27284 39.0129 GPRESSAVG: 92520 29.0792 -55.7756 103.743 -104.009 41.3917 45.1737 18.1354 5.99875 32.9657 TIMING: 92520 CPU: 290.803, 0.0031224/step Wall: 290.803, 0.0031224/step, 0.353421 hours remaining, 235.886719 MB of memory in use. ENERGY: 92520 3889.7136 20622.4018 14915.7110 240.1783 -202869.0671 3179.0772 111.5280 0.0000 52330.0502 -107580.4070 300.7415 -159910.4571 -107216.8983 300.9161 103.4407 129.6222 766131.8059 34.9847 34.4789 PRESSURE: 92560 -245.048 171.139 136.223 132.463 -272.019 108.383 125.595 112.574 -92.6804 GPRESSURE: 92560 -145.022 131.349 174.556 195.164 -236.265 150.471 135.119 94.1212 -151 PRESSAVG: 92560 60.473 23.4562 87.1923 -10.2906 10.751 62.2245 42.2326 38.6503 21.7113 GPRESSAVG: 92560 65.704 28.0109 83.7896 -10.255 3.72218 68.5969 48.2418 34.2269 25.5451 TIMING: 92560 CPU: 290.928, 0.00311852/step Wall: 290.928, 0.00311852/step, 0.352947 hours remaining, 235.886719 MB of memory in use. ENERGY: 92560 3927.7107 20793.9123 15012.9098 252.0689 -202624.6374 2768.7106 110.1408 0.0000 52244.5535 -107514.6308 300.2502 -159759.1843 -107154.3779 300.3503 -203.2494 -177.4290 766932.4168 30.9784 31.6571 PRESSURE: 92600 194.111 145.122 -109.009 165.359 11.1027 33.1716 -124.747 95.5475 -187.062 GPRESSURE: 92600 164.781 144.994 -167.462 72.3437 38.6284 -3.51742 -65.3051 14.4199 -120.903 PRESSAVG: 92600 60.4723 39.211 112.721 29.7532 -20.8129 -55.0314 98.7733 -16.8797 -16.99 GPRESSAVG: 92600 55.4585 39.6277 111.739 22.7187 -14.3208 -51.1717 98.028 -17.3883 -18.528 TIMING: 92600 CPU: 291.052, 0.00310161/step Wall: 291.052, 0.00310161/step, 0.350999 hours remaining, 235.886719 MB of memory in use. ENERGY: 92600 3955.5135 20612.8090 15017.8346 250.9946 -202792.6456 3131.9971 115.1446 0.0000 52226.5769 -107481.7753 300.1469 -159708.3522 -107115.4260 300.4456 6.0506 27.5022 765585.4492 7.5565 7.5366 PRESSURE: 92640 23.9662 -75.7498 -63.8895 -65.4505 124.213 227.054 -40.098 213.262 9.92936 GPRESSURE: 92640 40.7432 -164.516 -47.0012 -2.47821 243.246 199.492 57.4107 211.089 -54.9621 PRESSAVG: 92640 -75.7003 -52.2903 32.1444 -31.1815 115.866 75.2537 35.3134 98.1541 14.3942 GPRESSAVG: 92640 -63.0312 -57.245 34.1382 -26.5649 102.162 72.1946 29.3081 97.213 13.554 TIMING: 92640 CPU: 291.176, 0.00312088/step Wall: 291.176, 0.00312088/step, 0.353145 hours remaining, 235.886719 MB of memory in use. ENERGY: 92640 4052.5550 20673.3580 14948.7365 244.1043 -202740.4272 3100.2146 120.6910 0.0000 52242.0359 -107358.7319 300.2357 -159600.7677 -106996.9770 300.9726 52.7028 76.3423 766710.5303 18.1867 17.5615 PRESSURE: 92680 -161.739 137.08 -282.831 90.492 -251.43 -26.5755 -198.045 -119.125 -248.89 GPRESSURE: 92680 -138.604 159.459 -257.375 194.594 -221.148 -89.3324 -116.908 -36.7993 -215.342 PRESSAVG: 92680 -64.3598 18.0153 -141.591 2.1121 21.5081 33.5011 -89.4369 -26.86 38.4545 GPRESSAVG: 92680 -76.1106 15.6954 -131.398 -3.43291 30.0398 32.4329 -81.8689 -25.4349 43.0308 TIMING: 92680 CPU: 291.301, 0.0031137/step Wall: 291.301, 0.0031137/step, 0.352298 hours remaining, 236.011719 MB of memory in use. ENERGY: 92680 3964.5823 20645.7023 14943.3213 241.7650 -202233.6247 2690.1400 113.9586 0.0000 52184.1335 -107450.0216 299.9029 -159634.1551 -107086.7641 300.8170 -220.6861 -191.6980 767632.8578 -1.4657 -1.0134 PRESSURE: 92720 -139.918 -112.969 251.463 -170.566 118.445 43.551 348.982 -101.847 107.203 GPRESSURE: 92720 -51.9901 -36.5598 124.381 -162.785 57.4123 25.0124 290.892 -99.0477 147.548 PRESSAVG: 92720 -43.4223 124.09 15.0014 62.3416 4.74812 63.1244 109.892 -59.226 -10.2483 GPRESSAVG: 92720 -40.7437 129.889 3.20162 65.0947 2.94196 64.0314 100.115 -56.797 -11.9717 TIMING: 92720 CPU: 291.424, 0.00307539/step Wall: 291.424, 0.00307539/step, 0.347929 hours remaining, 236.011719 MB of memory in use. ENERGY: 92720 3922.7992 20814.2330 14950.6079 258.8209 -202748.6450 2977.3413 111.4006 0.0000 52318.2301 -107395.2120 300.6736 -159713.4421 -107032.6285 300.8875 28.5765 50.9901 767004.0946 -16.3075 -16.5912 PRESSURE: 92760 329.288 40.6276 -19.7429 1.50436 126.461 30.5015 85.3668 -84.9298 310.628 GPRESSURE: 92760 423.011 92.0095 59.7314 -24.2583 142.055 40.0425 149.497 -106.846 292.014 PRESSAVG: 92760 -44.6215 -36.1858 -114.574 -81.0194 -86.0025 55.0066 -21.5475 -79.4089 73.2908 GPRESSAVG: 92760 -44.3135 -36.0144 -107.373 -78.3373 -79.6687 54.5807 -5.96913 -77.7528 67.6382 TIMING: 92760 CPU: 291.548, 0.00311213/step Wall: 291.548, 0.00311213/step, 0.352052 hours remaining, 236.011719 MB of memory in use. ENERGY: 92760 3919.4779 20460.0772 14920.6665 257.7264 -202677.0105 3175.3614 106.7232 0.0000 52442.0716 -107394.9062 301.3853 -159836.9778 -107028.3252 300.7427 255.4592 285.6934 766399.1105 -19.1111 -18.7813 PRESSURE: 92800 189.623 -10.7217 -87.1507 -44.6943 209.655 163.091 68.1134 127.582 216.251 GPRESSURE: 92800 289.062 -59.4433 -144.786 -56.4611 207.747 168.2 -37.2194 141.613 204.849 PRESSAVG: 92800 128.63 -9.57184 -94.2889 -43.2626 -3.47334 57.2002 40.3846 -17.6291 -10.5053 GPRESSAVG: 92800 127.603 -21.9233 -101.036 -49.7473 -5.74196 52.0229 29.9652 -18.1604 -7.50006 TIMING: 92800 CPU: 291.673, 0.00311286/step Wall: 291.673, 0.00311286/step, 0.352099 hours remaining, 236.011719 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: 92800 4015.0343 20536.6934 14927.4102 248.1618 -202446.4935 2951.0187 112.1867 0.0000 52162.0298 -107493.9586 299.7759 -159655.9884 -107132.3695 300.8329 205.1765 233.8858 765515.2935 38.2171 38.1202 PRESSURE: 92840 19.0448 -61.6949 -184.383 -119.806 36.5013 -137.814 -22.5646 -119.377 -7.79279 GPRESSURE: 92840 15.0036 16.2405 -138.631 -9.17938 81.5939 -82.1512 111.309 -53.0131 44.6663 PRESSAVG: 92840 -12.2231 37.0763 -186.468 -9.55914 -17.6244 70.534 -16.7741 70.4789 12.0286 GPRESSAVG: 92840 -11.9982 50.3208 -184.875 0.722392 -14.9693 77.6986 -9.3966 68.9153 8.87437 TIMING: 92840 CPU: 291.797, 0.00309456/step Wall: 291.797, 0.00309456/step, 0.349994 hours remaining, 236.011719 MB of memory in use. ENERGY: 92840 4017.3338 20681.7773 14933.9490 266.3358 -202282.5924 2930.6683 116.8143 0.0000 51916.6162 -107419.0978 298.3655 -159335.7139 -107060.4949 300.5178 15.9178 47.0880 765867.3095 -5.9396 -6.0311 PRESSURE: 92880 -73.9942 -119.289 -42.564 -141.149 -77.2196 284.65 71.7219 300.453 -33.0237 GPRESSURE: 92880 -32.2965 -143.209 -100.103 -235.755 -65.095 242.544 -16.3213 300.789 -19.9599 PRESSAVG: 92880 -50.1187 16.8334 -76.7966 -24.7404 -7.16747 63.2083 62.1117 86.7038 26.0507 GPRESSAVG: 92880 -49.6685 9.62777 -81.9215 -33.1091 -9.06581 55.1235 62.5038 93.1429 28.3028 TIMING: 92880 CPU: 291.921, 0.00310239/step Wall: 291.921, 0.00310239/step, 0.350846 hours remaining, 236.011719 MB of memory in use. ENERGY: 92880 3918.5140 20635.6181 14978.6267 255.5302 -202239.2001 2577.1805 111.9513 0.0000 52293.9092 -107467.8700 300.5338 -159761.7792 -107107.4492 299.8879 -61.4125 -39.1171 766450.7375 -10.4118 -10.1438 PRESSURE: 92920 -139.7 -110.098 -90.3962 -96.0721 -106.68 195.496 -26.6374 202.114 60.7855 GPRESSURE: 92920 -114.2 -89.6598 -60.3842 10.4108 -53.7373 209.293 -8.11048 265.268 61.0181 PRESSAVG: 92920 -86.3513 -36.1864 -68.1353 -48.2731 67.8236 82.6461 18.7909 96.4416 99.9383 GPRESSAVG: 92920 -86.3785 -43.4312 -63.971 -34.4972 69.0881 86.3089 9.56039 98.59 99.0473 TIMING: 92920 CPU: 292.045, 0.00309158/step Wall: 292.045, 0.00309158/step, 0.349589 hours remaining, 236.011719 MB of memory in use. ENERGY: 92920 3953.4079 20747.6314 14963.2256 249.6125 -202904.4107 2991.2342 119.2344 0.0000 52328.3301 -107551.7345 300.7316 -159880.0646 -107185.9857 300.3033 -61.8647 -35.6396 766478.3324 27.1369 27.2523 PRESSURE: 92960 -233.025 -10.0964 210.435 22.0039 -57.4461 -220.507 236.442 -208.729 -51.2497 GPRESSURE: 92960 -196.162 -3.35437 138.134 -134.128 -44.1474 -225.652 244.457 -216.374 -21.0018 PRESSAVG: 92960 -71.9249 -50.1932 25.544 -21.2 -11.1147 42.0079 62.176 43.6518 -69.4089 GPRESSAVG: 92960 -70.7714 -40.8 26.9873 -32.6409 -18.2477 45.3777 69.8646 26.1303 -64.6318 TIMING: 92960 CPU: 292.169, 0.00311433/step Wall: 292.169, 0.00311433/step, 0.352127 hours remaining, 236.011719 MB of memory in use. ENERGY: 92960 3954.8300 20638.3470 14954.3713 252.4515 -202747.0384 3077.7425 121.2255 0.0000 52162.8762 -107585.1943 299.7808 -159748.0705 -107224.9198 300.2599 -113.9068 -87.1038 767995.4577 -50.8161 -51.2170 PRESSURE: 93000 -101.373 -145.118 -101.782 -94.0955 80.2126 -179.023 -117.182 -98.2871 166.562 GPRESSURE: 93000 -38.0887 -105.09 -129.802 7.20036 103.247 -241.214 -41.3453 3.14386 162.742 PRESSAVG: 93000 -137.927 -64.6794 -4.19382 -21.1081 42.3913 -203.854 -2.25729 -157.927 55.8319 GPRESSAVG: 93000 -135.733 -66.2879 2.68007 -23.2397 43.8648 -207.767 -11.393 -151.595 52.1082 TIMING: 93000 CPU: 292.295, 0.00315507/step Wall: 292.295, 0.00315507/step, 0.356698 hours remaining, 236.011719 MB of memory in use. ENERGY: 93000 3970.5126 20587.7808 14921.6627 235.7051 -202613.7040 2942.5329 121.5880 0.0000 52222.6273 -107611.2947 300.1242 -159833.9220 -107255.1201 299.9230 48.4673 75.9669 768363.6929 -13.2345 -13.2533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 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: 93040 74.8576 13.4009 356.164 4.13841 17.0944 -334.969 297.779 -263.668 388.729 GPRESSURE: 93040 140.032 -126.166 416.921 35.0365 -5.71432 -374.317 74.1149 -138.247 419.854 PRESSAVG: 93040 116.5 -33.0055 6.41376 -12.8681 111.93 -186.353 -28.7097 -105.092 44.8496 GPRESSAVG: 93040 113.978 -32.6831 -0.595465 -16.1833 111.443 -190.154 -19.45 -94.715 47.6343 TIMING: 93040 CPU: 292.778, 0.0120607/step Wall: 292.778, 0.0120607/step, 1.3634 hours remaining, 236.136719 MB of memory in use. ENERGY: 93040 3956.8328 20723.2207 14947.9381 243.5284 -202452.6178 2895.4809 116.0198 0.0000 52013.7023 -107555.8949 298.9235 -159569.5971 -107194.8343 300.3680 160.2269 184.7240 767981.9185 91.0931 91.0184 PRESSURE: 93080 184.377 29.2351 -139.369 -18.8417 31.0522 -201.307 -138.74 -146.995 -13.1185 GPRESSURE: 93080 56.1072 16.9182 -105.217 75.6131 165.957 -304.664 38.7723 -99.5794 72.8808 PRESSAVG: 93080 -6.71658 -40.697 -0.687801 -67.8556 25.8953 -149.124 -34.3467 -87.2796 -48.8771 GPRESSAVG: 93080 -10.6023 -41.9747 -3.56049 -52.3129 31.904 -154.501 -31.0865 -94.213 -49.3575 TIMING: 93080 CPU: 292.902, 0.00311744/step Wall: 292.902, 0.00311745/step, 0.352376 hours remaining, 236.136719 MB of memory in use. ENERGY: 93080 4040.6818 20667.9578 14924.6577 245.9455 -202810.0889 3045.6525 116.4475 0.0000 52302.8869 -107465.8592 300.5854 -159768.7461 -107107.6991 300.7480 67.4370 98.3151 767177.4187 -9.8994 -9.3520 PRESSURE: 93120 -322.881 39.0137 53.5495 -33.6439 19.2166 -7.491 89.9758 11.0026 568.075 GPRESSURE: 93120 -186.334 -11.5864 52.8526 -56.4072 -37.2605 9.54773 74.578 -139.442 569.858 PRESSAVG: 93120 -220.343 53.7916 53.6497 -17.4433 80.3545 -39.6023 72.2392 -10.7263 34.274 GPRESSAVG: 93120 -213.602 51.7115 57.4623 -22.1787 71.1766 -27.2518 63.6886 -15.2486 35.6732 TIMING: 93120 CPU: 293.027, 0.00310515/step Wall: 293.027, 0.00310515/step, 0.350951 hours remaining, 236.136719 MB of memory in use. ENERGY: 93120 3965.8746 20747.1806 14968.5454 237.0494 -202824.1822 3174.7030 113.7315 0.0000 52071.9608 -107545.1369 299.2583 -159617.0977 -107181.2906 301.0245 88.1369 115.4212 766668.5678 -35.2382 -35.5841 PRESSURE: 93160 -322.899 -28.574 96.5556 -72.8272 -120.701 -51.5452 155.202 2.03831 -828.018 GPRESSURE: 93160 -412.09 12.1759 112.38 -19.5915 27.8009 56.9988 55.7375 63 -807.905 PRESSAVG: 93160 18.937 52.4438 -19.9044 -13.7069 96.3505 -27.4551 38.5081 5.91774 66.2956 GPRESSAVG: 93160 21.4957 57.7633 -19.8963 -19.8478 99.2721 -28.9758 41.3635 9.00484 61.2192 TIMING: 93160 CPU: 293.15, 0.00308343/step Wall: 293.15, 0.00308342/step, 0.348461 hours remaining, 236.136719 MB of memory in use. ENERGY: 93160 4081.8883 20750.5897 14903.3149 250.4233 -202926.9884 2998.3552 106.4509 0.0000 52188.3648 -107647.6014 299.9272 -159835.9662 -107301.1646 300.6396 -423.8729 -397.3980 767057.2301 60.5277 60.6624 PRESSURE: 93200 -235.801 24.971 87.5422 45.9333 -3.75736 -195.038 132.369 -139.784 -11.4107 GPRESSURE: 93200 -132.176 -19.2848 116.509 58.7733 38.2375 -152.091 72.6071 -94.5599 -97.1184 PRESSAVG: 93200 -39.1846 -4.98956 38.8632 -12.9058 85.1201 96.2989 87.1416 148.568 12.5356 GPRESSAVG: 93200 -41.9103 0.651054 34.7473 -3.4474 82.8325 94.9705 96.6897 143.397 15.4359 TIMING: 93200 CPU: 293.274, 0.00310034/step Wall: 293.274, 0.00310034/step, 0.350338 hours remaining, 236.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93200 4001.0126 20539.3369 14914.2510 214.5319 -203078.2614 3167.1284 114.4667 0.0000 52414.8558 -107712.6781 301.2289 -160127.5340 -107349.8833 300.3336 -83.6564 -63.6855 766177.4412 19.4904 18.7860 PRESSURE: 93240 140.179 -52.058 -157.115 -26.8221 105.777 90.7151 -50.7794 67.4208 191.675 GPRESSURE: 93240 171.504 -117.676 -158.378 15.4785 143.233 118.92 33.4058 -16.8121 221.149 PRESSAVG: 93240 64.2695 -65.8365 36.4265 -36.3093 -2.51004 23.9712 114.937 38.4586 -30.1975 GPRESSAVG: 93240 58.9512 -76.1327 38.0419 -45.6113 -1.01757 18.7635 107.518 49.9315 -26.0829 TIMING: 93240 CPU: 293.398, 0.00309644/step Wall: 293.398, 0.00309644/step, 0.349863 hours remaining, 236.136719 MB of memory in use. ENERGY: 93240 3951.0155 20537.6294 14920.6926 247.5613 -203241.1852 3563.6581 105.7245 0.0000 52220.3870 -107694.5167 300.1113 -159914.9038 -107328.6920 299.8707 145.8769 178.6287 766129.2086 10.5206 10.6169 PRESSURE: 93280 -175.117 72.0785 -242.144 103.531 -26.5074 -150.289 -139.91 -167.554 -0.364478 GPRESSURE: 93280 -44.0213 1.39186 -199.817 202.799 -90.8662 -238.397 -149.52 -127.008 -2.08782 PRESSAVG: 93280 -29.5099 -14.1951 -66.8686 11.6557 26.3901 -94.2704 35.9065 -116.036 5.40558 GPRESSAVG: 93280 -27.0586 -8.58996 -65.1766 14.0314 23.1758 -94.338 39.1392 -125.991 7.07076 TIMING: 93280 CPU: 293.523, 0.00313198/step Wall: 293.523, 0.00313198/step, 0.353844 hours remaining, 236.136719 MB of memory in use. ENERGY: 93280 3973.7457 20546.5317 15044.4379 241.5538 -202794.3605 3073.0049 120.6747 0.0000 52106.4657 -107687.9459 299.4566 -159794.4116 -107321.2883 300.1024 -67.3296 -45.6584 767158.0232 0.7619 1.0626 PRESSURE: 93320 -23.3385 -100.739 52.3843 -60.0533 3.36102 -81.1499 164.128 -160.247 -262.859 GPRESSURE: 93320 -53.9316 -138.469 -39.5113 -126.925 -8.56235 -79.8514 80.1142 -195.924 -134.72 PRESSAVG: 93320 -59.737 -129.943 -136.456 -88.157 53.198 -86.8883 -32.4603 -123.211 -71.0473 GPRESSAVG: 93320 -59.5419 -135.019 -140.754 -90.1343 58.0869 -77.3738 -45.1299 -119.094 -77.3074 TIMING: 93320 CPU: 293.647, 0.00310974/step Wall: 293.647, 0.00310974/step, 0.351297 hours remaining, 236.136719 MB of memory in use. ENERGY: 93320 3851.1157 20617.7511 14989.5198 248.3575 -202712.5173 2970.1962 113.8212 0.0000 52257.3098 -107664.4459 300.3235 -159921.7558 -107291.4261 299.8522 -94.2789 -65.7380 766199.1061 -25.8621 -26.2541 PRESSURE: 93360 -47.1257 -135.797 -71.3495 -145.765 -26.84 97.4516 37.9126 -9.99613 -198.223 GPRESSURE: 93360 19.3933 -70.2493 -99.4625 -162.895 -46.3007 171.349 57.8795 -86.0941 -187.028 PRESSAVG: 93360 -130.441 -33.6437 -56.2387 -22.6504 111.867 54.2141 62.2785 -41.0566 -1.45966 GPRESSAVG: 93360 -130.058 -23.8333 -60.6482 -15.5094 116.221 53.9118 75.2452 -42.4321 -5.30676 TIMING: 93360 CPU: 293.772, 0.00311619/step Wall: 293.772, 0.00311619/step, 0.351991 hours remaining, 236.136719 MB of memory in use. ENERGY: 93360 4024.5769 20584.6757 15017.0396 262.5793 -202489.2586 2878.7402 105.9108 0.0000 51892.2862 -107723.4497 298.2257 -159615.7360 -107367.5679 300.1310 -90.7297 -71.3117 765069.3880 -6.6780 -6.3810 PRESSURE: 93400 -16.0793 19.3004 46.676 15.6729 -201.57 -95.9339 105.201 -241.959 124.489 GPRESSURE: 93400 80.0587 45.062 -41.7097 -41.9022 -138.831 -161.523 89.6292 -196.112 69.223 PRESSAVG: 93400 42.5175 -26.0743 -121.984 -29.2109 71.7398 128.007 -41.8699 -2.50417 -13.5222 GPRESSAVG: 93400 40.0109 -30.4595 -117.963 -38.6158 72.5453 115.788 -36.2176 8.64283 -11.5009 TIMING: 93400 CPU: 293.896, 0.00308556/step Wall: 293.896, 0.00308556/step, 0.348497 hours remaining, 236.136719 MB of memory in use. ENERGY: 93400 4016.4967 20636.2290 14944.1098 259.7803 -202805.1505 3028.6868 109.1445 0.0000 52089.5073 -107721.1961 299.3591 -159810.7034 -107365.4827 299.6644 -31.0533 3.4836 763731.3668 33.5784 33.6851 PRESSURE: 93440 213.746 -24.4606 -193.958 -78.752 87.375 247.088 -197.988 76.7923 154.547 GPRESSURE: 93440 247.369 16.6462 -179.775 -49.1831 154.626 253.118 -137.447 127.185 123.674 PRESSAVG: 93440 -121.267 30.165 -57.4572 -4.57591 52.7966 139.375 -27.5848 -17.9254 23.2783 GPRESSAVG: 93440 -114.052 23.9426 -60.5814 0.689187 45.7966 142.568 -30.4707 -32.857 24.0038 TIMING: 93440 CPU: 294.019, 0.00307535/step Wall: 294.019, 0.00307534/step, 0.347309 hours remaining, 236.136719 MB of memory in use. ENERGY: 93440 4029.9154 20452.2326 14958.8474 259.1502 -202607.2411 2919.6133 113.3420 0.0000 52162.5863 -107711.5540 299.7791 -159874.1403 -107344.2941 299.7614 151.8893 175.2230 765158.4643 -15.0640 -14.7506 PRESSURE: 93480 34.5826 -53.2956 53.1088 -124.368 336.048 71.149 60.2137 -80.8083 -24.1279 GPRESSURE: 93480 81.7207 1.5996 -50.5985 -116.843 229.867 9.71856 -14.1494 -192.683 120.499 PRESSAVG: 93480 98.8305 -39.8919 -125.421 -99.7784 -37.6974 112.753 -131.388 -53.636 19.8306 GPRESSAVG: 93480 91.3012 -27.5429 -126.712 -96.5266 -38.9289 113.158 -137.696 -47.1803 26.1219 TIMING: 93480 CPU: 294.142, 0.003077/step Wall: 294.142, 0.003077/step, 0.347461 hours remaining, 236.136719 MB of memory in use. ENERGY: 93480 3958.8323 20457.3282 14949.9698 234.3140 -202819.9549 3164.1211 122.0547 0.0000 52202.4464 -107730.8883 300.0082 -159933.3347 -107369.4041 299.6827 115.5009 144.0291 764187.7266 26.9879 26.1647 PRESSURE: 93520 134.073 86.6763 -3.58601 39.4405 -238.263 248.92 -2.75443 148.025 116.592 GPRESSURE: 93520 150.974 63.0333 75.441 8.47464 -152.991 391.701 91.3206 47.5818 96.2747 PRESSAVG: 93520 -1.415 86.5983 -32.6672 26.7886 15.5464 175.56 -23.9204 62.2182 -43.9745 GPRESSAVG: 93520 0.640483 73.1126 -29.3249 25.1076 23.5417 179.582 -27.1915 55.2119 -51.4049 TIMING: 93520 CPU: 294.265, 0.00308016/step Wall: 294.265, 0.00308016/step, 0.347784 hours remaining, 236.136719 MB of memory in use. ENERGY: 93520 3950.6740 20661.2118 14928.2212 259.3286 -202506.9028 2756.7962 114.5899 0.0000 52067.9786 -107768.1026 299.2354 -159836.0812 -107401.4929 300.2036 4.1340 31.4191 765852.5052 -9.9477 -9.0743 PRESSURE: 93560 -161.048 85.1557 77.6052 64.2038 -247.67 250.141 42.9993 142.201 -165.884 GPRESSURE: 93560 -197.704 48.8165 229.289 29.2783 -189.094 192.699 70.8505 174.495 -113.07 PRESSAVG: 93560 -89.7591 87.8343 -0.831559 48.0559 44.0856 131.651 -10.7411 31.0097 4.4766 GPRESSAVG: 93560 -89.2756 96.675 12.2693 58.3043 39.5568 128.204 -11.021 35.0677 7.13072 TIMING: 93560 CPU: 294.388, 0.00308785/step Wall: 294.388, 0.00308785/step, 0.348618 hours remaining, 236.136719 MB of memory in use. ENERGY: 93560 3965.6911 20510.6564 14966.8434 275.2797 -202312.0374 2773.7444 119.4674 0.0000 51857.7975 -107842.5575 298.0275 -159700.3550 -107487.7918 299.7761 -191.5341 -166.6226 766009.3726 -13.7323 -14.1960 PRESSURE: 93600 -18.1648 -170.443 -17.6453 -118.388 192.312 55.3278 -157.125 -33.0124 -128.967 GPRESSURE: 93600 28.6569 -159.485 4.6332 -50.2688 197.62 1.9417 -102.177 33.655 -83.8706 PRESSAVG: 93600 -79.7962 11.6391 112.565 30.1343 110.456 196.153 19.7319 92.482 -33.9908 GPRESSAVG: 93600 -80.6119 9.30354 94.9667 18.5771 105.995 197.513 28.6916 92.1872 -27.184 TIMING: 93600 CPU: 294.514, 0.00312856/step Wall: 294.514, 0.00312856/step, 0.35318 hours remaining, 236.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 93600 3945.0214 20735.2020 14892.0371 243.0526 -202359.4398 2973.1020 116.9438 0.0000 51654.7729 -107799.3081 296.8607 -159454.0810 -107453.1512 298.9705 15.0601 47.4689 765801.6394 -1.1105 -0.6002 PRESSURE: 93640 509.402 178.852 158.93 233.067 139.68 48.5949 -31.7943 8.31359 -217.993 GPRESSURE: 93640 568.141 150.303 127.464 230.645 151.731 124.431 -21.0662 -81.8245 -214.009 PRESSAVG: 93640 -61.5502 -25.4614 206.915 29.098 16.8026 93.4861 32.1159 37.0733 36.6516 GPRESSAVG: 93640 -61.8641 -28.7486 218.723 32.6825 21.1991 96.3114 24.1918 31.718 31.7314 TIMING: 93640 CPU: 294.637, 0.00308841/step Wall: 294.637, 0.00308841/step, 0.348613 hours remaining, 236.136719 MB of memory in use. ENERGY: 93640 3975.0222 20555.4358 14905.7381 245.2039 -202765.3615 2994.9220 112.6747 0.0000 52102.7015 -107873.6632 299.4349 -159976.3647 -107515.7751 299.2750 143.6962 168.6208 765566.0128 -2.6987 -2.9779 PRESSURE: 93680 -230.967 57.4264 -78.236 70.988 -118.189 263.187 -143.219 251.834 121.075 GPRESSURE: 93680 -198.43 103.252 -57.7828 106.966 -31.3548 374.763 -103.222 202.363 93.4306 PRESSAVG: 93680 -28.9367 57.914 82.2692 93.7655 29.1454 46.5918 -54.9528 20.8183 -7.18253 GPRESSAVG: 93680 -29.9889 52.091 78.423 100.505 31.6661 37.6702 -62.5858 26.3456 -6.97395 TIMING: 93680 CPU: 294.761, 0.00308925/step Wall: 294.761, 0.00308925/step, 0.348674 hours remaining, 236.136719 MB of memory in use. ENERGY: 93680 3967.1074 20688.9605 14836.6020 229.3078 -202555.6577 3020.3410 111.3996 0.0000 51873.3259 -107828.6135 298.1167 -159701.9394 -107474.3014 299.3371 -76.0270 -45.4514 765950.0428 -2.3246 -1.7656 PRESSURE: 93720 -187.802 95.9303 -44.7082 45.4989 -73.5654 -154.129 13.2207 -134.764 -379.362 GPRESSURE: 93720 -198.924 128.607 -58.838 -30.3586 1.26401 -87.1537 29.6025 -70.2657 -370.395 PRESSAVG: 93720 -180.585 169.057 21.4248 153.867 149.529 -21.1404 24.8448 -19.5396 47.1475 GPRESSAVG: 93720 -175.384 180.282 20.4785 139.239 149.567 -19.1877 38.9772 -15.8909 40.978 TIMING: 93720 CPU: 294.885, 0.0030989/step Wall: 294.885, 0.0030989/step, 0.349728 hours remaining, 236.136719 MB of memory in use. ENERGY: 93720 3938.4802 20514.4232 14866.7234 235.5100 -202452.7852 2730.5215 110.4981 0.0000 52176.3225 -107880.3063 299.8580 -160056.6287 -107516.3050 299.0124 -213.5765 -189.3519 766489.4525 5.3636 5.0536 PRESSURE: 93760 -549.285 62.8343 68.13 32.3251 103.891 164.602 142.35 132.165 -335.244 GPRESSURE: 93760 -551.021 1.8176 192.557 20.8028 88.7389 134.856 176.533 60.2066 -211.576 PRESSAVG: 93760 -12.6775 64.0783 -82.4857 11.8755 79.7577 -20.2743 -8.17928 -19.1557 -10.8555 GPRESSAVG: 93760 -14.05 60.6181 -79.3571 13.5323 76.4513 -17.0795 -15.932 -26.8452 -5.22386 TIMING: 93760 CPU: 295.008, 0.00308132/step Wall: 295.008, 0.00308132/step, 0.347709 hours remaining, 236.136719 MB of memory in use. ENERGY: 93760 3985.4546 20477.8439 14882.2233 240.2269 -202392.2239 2705.7292 117.0107 0.0000 52113.0275 -107870.7079 299.4943 -159983.7354 -107513.4449 299.7188 -260.2123 -224.6192 766329.8025 18.7416 19.0592 PRESSURE: 93800 -282.294 105.105 -198.028 121.909 -311.457 -110.202 -129.431 -207.387 -466.235 GPRESSURE: 93800 -276.071 21.8268 -196.009 83.1747 -263.362 -203.53 -228.108 -139.452 -421.857 PRESSAVG: 93800 -108.348 44.0383 -47.7383 41.0711 45.2835 -61.4063 22.6829 -121.849 21.065 GPRESSAVG: 93800 -113.085 40.5964 -54.2076 46.7414 52.0343 -59.7262 27.9022 -119.6 18.4136 TIMING: 93800 CPU: 295.131, 0.00308409/step Wall: 295.131, 0.00308409/step, 0.347988 hours remaining, 236.136719 MB of memory in use. ENERGY: 93800 4021.0663 20317.2615 14972.9781 286.6349 -202341.0524 2613.1955 114.2172 0.0000 52073.1049 -107942.5939 299.2648 -160015.6988 -107582.5981 299.0418 -353.3287 -320.4298 766229.0128 -13.9997 -14.2122 PRESSURE: 93840 -13.6701 119.775 185.291 131.9 187.21 210.016 209.176 63.1429 382.195 GPRESSURE: 93840 62.8356 226.526 181.665 107.799 196.234 222.957 81.7274 145.954 385.816 PRESSAVG: 93840 -125.976 53.2214 -18.215 65.8492 155.894 -6.3658 25.6365 -134.806 20.3051 GPRESSAVG: 93840 -122.745 53.5075 -9.92087 67.9398 147.947 -10.8836 15.7443 -132.38 25.6009 TIMING: 93840 CPU: 295.255, 0.00308538/step Wall: 295.255, 0.00308538/step, 0.348099 hours remaining, 236.136719 MB of memory in use. ENERGY: 93840 3941.4125 20353.7143 14900.0193 239.4131 -202764.0531 3225.9028 108.5020 0.0000 52124.2388 -107870.8502 299.5587 -159995.0890 -107497.4285 299.4775 185.2452 214.9619 765012.6179 16.7411 16.9345 PRESSURE: 93880 156.075 202.966 -116.989 228.368 -43.5933 -326.214 -159.489 -403.179 51.1685 GPRESSURE: 93880 124.521 211.127 -87.3457 242.168 -2.5787 -366.173 -99.3554 -312.97 113.466 PRESSAVG: 93880 -55.1043 119.999 89.0575 136.431 94.8164 75.4637 90.2426 -43.1366 37.255 GPRESSAVG: 93880 -51.0548 126.293 86.9577 136.814 95.1494 74.7291 97.0253 -44.1604 33.7042 TIMING: 93880 CPU: 295.377, 0.0030691/step Wall: 295.377, 0.0030691/step, 0.346228 hours remaining, 236.136719 MB of memory in use. ENERGY: 93880 3963.6957 20550.0713 14867.0355 239.3278 -202619.7612 2912.4094 109.7713 0.0000 52116.4686 -107860.9817 299.5141 -159977.4503 -107507.0363 299.5953 54.5499 78.4695 764887.9874 25.6557 25.9329 PRESSURE: 93920 43.8956 -20.705 285.458 -11.4981 -88.6507 -118.612 205.135 -154.644 -41.998 GPRESSURE: 93920 82.457 65.1237 297.913 -96.1718 -29.7708 -171.924 127.768 -32.539 -36.6837 PRESSAVG: 93920 -50.4329 10.215 89.9908 32.1309 12.6668 -94.3005 25.1364 -144.849 -19.4715 GPRESSAVG: 93920 -61.818 8.7223 81.1703 29.0208 21.8328 -86.8297 19.4931 -137.341 -16.2014 TIMING: 93920 CPU: 295.502, 0.00311319/step Wall: 295.502, 0.00311319/step, 0.351168 hours remaining, 236.136719 MB of memory in use. ENERGY: 93920 3963.0386 20596.4985 14862.0415 236.0472 -202710.9198 2858.0756 111.7042 0.0000 52216.4735 -107867.0406 300.0888 -160083.5141 -107511.6983 300.1656 -28.9177 5.3342 764472.6206 -19.0792 -18.7289 PRESSURE: 93960 159.903 34.1145 -19.1935 5.67622 112.904 33.336 -62.2798 37.3762 284.198 GPRESSURE: 93960 139.212 10.8947 23.7114 47.8275 263.534 18.3413 -100.207 -31.3106 247.797 PRESSAVG: 93960 -101.091 -7.46256 83.2119 -17.723 102.935 97.856 18.14 76.2488 -4.59455 GPRESSAVG: 93960 -93.8111 -11.4909 86.1345 -15.318 94.0855 90.2217 34.4567 67.887 -4.87527 TIMING: 93960 CPU: 295.626, 0.00310276/step Wall: 295.626, 0.00310276/step, 0.349956 hours remaining, 236.136719 MB of memory in use. ENERGY: 93960 4017.3170 20472.0806 14961.9411 252.7639 -202536.9475 2953.0104 112.4085 0.0000 51819.9481 -107947.4779 297.8100 -159767.4261 -107587.6980 298.9109 185.6684 216.8476 764768.9384 -0.9169 -1.5336 WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES PRESSURE: 94000 118.761 -39.1588 -145.763 -74.5381 217.943 -407.342 -195.684 -366.434 197.273 GPRESSURE: 94000 167.82 -25.7936 -149.738 59.1626 224.573 -353.853 -94.4249 -169.662 231.227 PRESSAVG: 94000 -111.336 67.9844 66.836 37.784 14.1782 -87.0614 30.7072 -59.4349 51.4599 GPRESSAVG: 94000 -118.5 72.0244 63.8447 36.332 26.3638 -81.1115 24.1523 -59.2895 47.6472 TIMING: 94000 CPU: 295.832, 0.00515638/step Wall: 295.832, 0.00515638/step, 0.581525 hours remaining, 236.261719 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: 94000 4003.7503 20510.2779 14916.3311 255.6015 -202571.9197 2883.0037 108.3668 0.0000 51981.7537 -107912.8348 298.7399 -159894.5885 -107550.0019 298.9944 177.9924 207.8730 764614.9281 -15.2326 -14.8297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 PRESSURE: 94040 -173.04 -120.329 164.399 -162.868 -81.0599 -29.07 139.294 9.98441 -9.66387 GPRESSURE: 94040 -106.018 -83.6709 133.505 -213.987 -97.5238 -39.1547 100.081 -15.919 15.0944 PRESSAVG: 94040 -112.448 58.7397 64.7967 19.8134 141.498 -42.749 22.4958 13.5086 54.4795 GPRESSAVG: 94040 -107.981 58.1406 71.7101 20.1172 133.967 -44.6822 15.0414 17.1995 56.8382 TIMING: 94040 CPU: 295.96, 0.00318272/step Wall: 295.96, 0.00318271/step, 0.358904 hours remaining, 236.261719 MB of memory in use. ENERGY: 94040 4040.1371 20570.9987 14890.5254 235.9813 -202470.2700 2807.9594 99.4366 0.0000 52012.9136 -107812.3179 298.9189 -159825.2315 -107468.2828 299.6283 -87.9214 -62.8159 765462.5995 27.8432 27.6082 PRESSURE: 94080 -288.474 159.036 -259.175 121.133 -126.183 -66.2016 -222.254 -74.7112 28.859 GPRESSURE: 94080 -268.14 201.692 -228.453 57.7273 -148.833 -89.6968 -224.446 -153.194 116.612 PRESSAVG: 94080 -81.1928 57.3864 105.986 17.622 -2.33573 -76.3332 113.234 -68.9982 22.8086 GPRESSAVG: 94080 -81.8875 70.4296 103.253 1.69333 -0.941387 -83.2841 116.021 -64.6512 23.5532 TIMING: 94080 CPU: 296.085, 0.00314311/step Wall: 296.085, 0.00314312/step, 0.354404 hours remaining, 236.261719 MB of memory in use. ENERGY: 94080 3934.4295 20482.5618 14868.9725 243.2839 -202480.8776 2826.2978 112.6059 0.0000 52298.9577 -107713.7686 300.5628 -160012.7262 -107346.6247 299.8064 -128.5995 -100.1204 766316.6632 -20.2400 -19.7586 PRESSURE: 94120 -128.135 395.6 247.86 374.228 51.5942 110.683 288.149 130.773 -69.8737 GPRESSURE: 94120 -87.196 303.57 324.685 390.137 59.5533 58.6183 261.548 89.9474 -54.6137 PRESSAVG: 94120 -124.883 132.503 25.1346 102.101 124.028 -16.3805 68.3795 -20.2237 4.45897 GPRESSAVG: 94120 -118.307 119.128 24.8376 114.414 118.575 -13.4028 58.7375 -26.455 0.0833461 TIMING: 94120 CPU: 296.21, 0.00311618/step Wall: 296.21, 0.00311618/step, 0.351332 hours remaining, 236.261719 MB of memory in use. ENERGY: 94120 3968.9651 20413.0893 14867.8320 252.8799 -202420.0257 2840.6881 117.1650 0.0000 52274.7245 -107684.6820 300.4236 -159959.4064 -107323.2452 299.9501 -48.8050 -27.4188 766081.3002 1.2011 0.1173 PRESSURE: 94160 -125.251 54.3814 19.8228 24.4293 109.078 -213.682 40.3569 -121.886 -81.8331 GPRESSURE: 94160 -140.818 80.7203 25.2691 188.932 207.021 -235.422 24.5735 4.56671 -73.2023 PRESSAVG: 94160 -80.7189 45.9857 -1.15452 22.7215 117.657 -44.5854 31.5533 8.30247 -45.0288 GPRESSAVG: 94160 -90.7488 46.1934 1.26975 18.8676 121.477 -40.4529 47.4757 12.6385 -37.9664 TIMING: 94160 CPU: 296.335, 0.00311575/step Wall: 296.335, 0.00311575/step, 0.351249 hours remaining, 236.261719 MB of memory in use. ENERGY: 94160 4016.5154 20493.1010 14908.2174 267.0134 -202564.8390 2848.4411 120.0820 0.0000 52202.9671 -107708.5016 300.0112 -159911.4687 -107346.7341 300.1887 -32.6685 -2.3332 765470.1093 -2.6967 -2.4128 PRESSURE: 94200 84.8061 -151.561 108.392 -167.462 315.728 -176.679 81.1549 -86.5173 -66.5355 GPRESSURE: 94200 -29.1988 -112.3 38.0089 -75.9101 393.14 -160.939 37.0836 -161.262 46.2801 PRESSAVG: 94200 39.4089 117.084 76.1355 92.2313 111.649 -166.395 59.8108 -74.5768 -2.00058 GPRESSAVG: 94200 41.9335 118.18 78.7266 98.4196 105.226 -168.547 56.0331 -76.2757 -0.398021 TIMING: 94200 CPU: 296.459, 0.00312119/step Wall: 296.459, 0.00312119/step, 0.351828 hours remaining, 236.261719 MB of memory in use. ENERGY: 94200 3927.4254 20533.2398 14843.2565 257.4174 -202788.6260 2986.6127 115.6647 0.0000 52398.1996 -107726.8098 301.1332 -160125.0094 -107349.6389 299.8251 111.3330 136.7405 764853.2842 49.6858 48.9206 PRESSURE: 94240 15.5557 -15.8869 -61.0976 35.1463 -398.004 -147.518 -128.769 -17.6028 -302.053 GPRESSURE: 94240 -48.5517 3.79386 -59.6956 -21.1624 -266.258 -127.577 -62.44 -134.972 -277.763 PRESSAVG: 94240 -16.0712 -21.9606 -11.9269 -1.3249 6.51262 1.84604 -39.3977 111.52 94.0378 GPRESSAVG: 94240 -14.978 -14.5871 -11.6519 -10.1647 12.9129 7.34591 -45.1034 106.561 87.7113 TIMING: 94240 CPU: 296.583, 0.00308514/step Wall: 296.583, 0.00308514/step, 0.347729 hours remaining, 236.261719 MB of memory in use. ENERGY: 94240 3995.2944 20405.7564 14908.7163 236.6574 -202478.0669 2808.5719 113.1318 0.0000 52323.4403 -107686.4983 300.7035 -160009.9386 -107320.2913 299.7283 -228.1670 -197.5241 766225.6729 28.1598 28.5487 PRESSURE: 94280 -367.932 -214.878 153.022 -142.59 8.62172 -37.3037 81.0422 55.5925 -488.592 GPRESSURE: 94280 -318.355 -177.659 135.754 -20.3273 -9.22921 -71.9813 53.533 12.6752 -438.295 PRESSAVG: 94280 -32.3379 -35.4122 120.624 24.9627 -72.5771 -103.686 42.9041 2.16396 -59.9157 GPRESSAVG: 94280 -33.7045 -47.6329 120.083 37.8602 -73.5935 -108.075 43.6758 14.5329 -58.2788 TIMING: 94280 CPU: 296.706, 0.00309141/step Wall: 296.706, 0.00309141/step, 0.348402 hours remaining, 236.261719 MB of memory in use. ENERGY: 94280 3988.0018 20612.1171 14941.1757 249.2763 -202185.4760 2352.6836 111.1817 0.0000 52237.3797 -107693.6601 300.2089 -159931.0398 -107333.0485 300.0875 -282.6341 -255.2931 767217.3763 -54.9436 -55.1923 PRESSURE: 94320 -115.228 -65.3385 -259.484 1.0403 -547.059 -41.4706 -283.156 -32.0744 138.92 GPRESSURE: 94320 12.8319 -144.516 -218.288 3.01521 -539.488 -57.9288 -220.548 -64.3059 90.8091 PRESSAVG: 94320 63.3859 -36.4737 50.1359 39.3669 -15.714 -15.6214 -7.06498 53.9413 -55.5945 GPRESSAVG: 94320 71.381 -31.7762 44.9678 30.4539 -21.1905 -18.9894 -3.85983 46.9417 -57.5616 TIMING: 94320 CPU: 296.831, 0.00311139/step Wall: 296.831, 0.00311139/step, 0.350619 hours remaining, 236.261719 MB of memory in use. ENERGY: 94320 3966.7115 20528.3991 14939.0947 244.0859 -202280.5886 2638.3458 113.4852 0.0000 52122.6730 -107727.7935 299.5497 -159850.4665 -107364.8301 299.1386 -174.4560 -145.2824 766034.3484 -2.6409 -2.4571 PRESSURE: 94360 175.156 163.602 152.768 208.298 152.616 123.552 213.663 24.8988 26.6464 GPRESSURE: 94360 190.884 222.077 183.848 261.38 197.056 78.429 79.4297 25.0212 40.1285 PRESSAVG: 94360 47.2521 14.5233 -46.4526 63.6913 -89.8346 -84.7361 -17.6602 -139.076 117.778 GPRESSAVG: 94360 42.2548 13.5603 -43.8102 60.4273 -86.1708 -86.3 -15.4418 -131.856 118.095 TIMING: 94360 CPU: 296.955, 0.00309804/step Wall: 296.955, 0.00309804/step, 0.34908 hours remaining, 236.261719 MB of memory in use. ENERGY: 94360 4005.7427 20522.6993 14921.5841 231.6469 -202248.3754 2594.3571 115.4245 0.0000 52046.5264 -107810.3945 299.1121 -159856.9209 -107439.7815 299.5279 118.1396 142.6895 765504.8821 25.0652 24.7264 PRESSURE: 94400 -89.5043 84.9592 -225.881 98.8443 177.787 -7.71766 -143.618 -106.276 225.765 GPRESSURE: 94400 -17.9634 51.7536 -266.857 111.446 202.062 -85.1229 -33.9861 -123.818 222.624 PRESSAVG: 94400 -48.0128 28.5295 -29.9251 58.7624 45.0153 145.79 37.2533 40.9809 -38.4409 GPRESSAVG: 94400 -46.8439 37.9381 -23.2047 59.0923 43.4268 143.489 39.0829 32.9032 -37.7699 TIMING: 94400 CPU: 297.079, 0.00309701/step Wall: 297.079, 0.00309701/step, 0.348929 hours remaining, 236.261719 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: 94400 3926.7524 20485.2890 14956.7708 257.2861 -202720.6520 3015.1931 120.8983 0.0000 52108.3087 -107850.1537 299.4672 -159958.4624 -107490.9686 299.3955 104.6826 135.5740 763781.4160 -13.8128 -13.7290 PRESSURE: 94440 9.5064 162.589 -288.872 139.412 -184.372 106.366 -199.751 28.9673 71.9545 GPRESSURE: 94440 -58.0025 208.417 -257.717 106.164 -86.4196 175.503 -88.5782 82.557 126.346 PRESSAVG: 94440 -50.3112 131.701 -66.4864 119.337 -69.5886 -33.4375 26.3321 -118.821 -35.0893 GPRESSAVG: 94440 -55.7272 114.421 -66.3863 124.876 -65.0079 -24.3456 13.0137 -121.943 -34.5078 TIMING: 94440 CPU: 297.201, 0.00306557/step Wall: 297.201, 0.00306557/step, 0.345353 hours remaining, 236.261719 MB of memory in use. ENERGY: 94440 3935.7695 20606.9247 14908.0429 260.1006 -202451.2402 2746.0387 112.7487 0.0000 52040.7628 -107840.8523 299.0790 -159881.6151 -107480.4857 299.3444 -34.3036 -6.0254 764761.8201 -51.6630 -51.7476 PRESSURE: 94480 -150.631 187.27 82.703 186.102 116.778 308.616 120.666 295.09 138.503 GPRESSURE: 94480 -133.009 197.205 98.0095 263.232 75.2866 163.727 85.5206 170.533 249.533 PRESSAVG: 94480 -79.1059 85.4895 -71.5515 78.1581 122.516 57.9711 -3.58458 11.2921 -3.85279 GPRESSAVG: 94480 -79.5812 86.0055 -83.7186 83.8087 119.601 58.245 3.99186 10.19 1.03496 TIMING: 94480 CPU: 297.324, 0.00307709/step Wall: 297.324, 0.00307709/step, 0.346617 hours remaining, 236.261719 MB of memory in use. ENERGY: 94480 3861.4716 20513.2320 14931.5261 221.9064 -202141.4758 2659.1570 112.4653 0.0000 52008.0105 -107833.7069 298.8908 -159841.7174 -107471.9936 299.1151 34.8830 63.9367 765099.6710 13.1859 13.6848 PRESSURE: 94520 65.7901 55.7592 -150.756 48.282 -160.859 -61.1781 -134.703 -16.9186 -341.919 GPRESSURE: 94520 34.3413 22.7867 -187.269 -18.3119 -49.5443 -90.4345 -171.361 62.2182 -320.584 PRESSAVG: 94520 -5.78932 54.6924 -70.5342 49.4813 25.6968 110.961 -49.9093 118.157 -6.55039 GPRESSAVG: 94520 -5.34979 59.2748 -79.015 56.5192 31.9219 105.155 -50.8149 122.845 -12.4541 TIMING: 94520 CPU: 297.448, 0.00307986/step Wall: 297.448, 0.00307987/step, 0.346896 hours remaining, 236.261719 MB of memory in use. ENERGY: 94520 4050.8974 20523.8386 14910.1436 248.3575 -202507.0647 2802.9919 121.8156 0.0000 52108.7700 -107740.2502 299.4698 -159849.0202 -107384.6764 299.6473 -145.6624 -111.9291 765529.5606 4.4524 4.7060 PRESSURE: 94560 117.274 81.6738 18.0218 89.7067 4.1543 237.945 54.88 274.474 17.8459 GPRESSURE: 94560 226.036 115.806 38.4397 35.9121 16.347 175.581 73.2664 224.457 -21.5131 PRESSAVG: 94560 -94.171 -11.9419 -42.3624 -6.79131 47.3231 46.8881 -5.08906 92.971 -40.991 GPRESSAVG: 94560 -94.0481 -9.19484 -27.5688 -20.1964 40.0368 53.9241 -3.68233 93.3642 -36.7495 TIMING: 94560 CPU: 297.572, 0.00310991/step Wall: 297.572, 0.0031099/step, 0.350244 hours remaining, 236.261719 MB of memory in use. ENERGY: 94560 4058.1174 20569.0423 14923.1240 251.6559 -202425.1150 2761.2888 114.0762 0.0000 52104.3849 -107643.4255 299.4446 -159747.8104 -107277.9386 299.8180 46.4247 73.6232 765772.2486 -29.2796 -30.2536 PRESSURE: 94600 -162.837 -95.7008 6.86274 -77.7388 -49.524 1.39224 -39.9073 46.0677 55.4395 GPRESSURE: 94600 -230.569 -84.5431 -80.4979 -135.243 9.6628 -49.7874 -10.5687 195.177 167.215 PRESSAVG: 94600 -15.6264 29.9989 4.03667 47.7255 131.25 49.9611 -3.28576 104.355 13.0258 GPRESSAVG: 94600 -16.2976 30.1702 0.284902 52.2208 132.729 50.4668 12.4231 100.534 13.3225 TIMING: 94600 CPU: 297.698, 0.00313776/step Wall: 297.698, 0.00313776/step, 0.353346 hours remaining, 236.261719 MB of memory in use. ENERGY: 94600 3990.3897 20491.6632 14900.1904 248.2913 -202541.7854 2737.3271 99.4130 0.0000 52342.8108 -107731.6999 300.8149 -160074.5107 -107359.5261 300.0486 -52.3072 -17.8968 764531.6361 42.8830 43.2513 PRESSURE: 94640 -331.966 147.84 51.6391 140.276 -218.726 -31.04 -39.7829 -41.7842 64.3492 GPRESSURE: 94640 -309.152 180.085 183.457 138.979 -209.191 11.0686 110.357 -98.5942 117.797 PRESSAVG: 94640 -28.5523 25.0542 166.237 27.39 -35.9875 -60.014 85.0752 -49.9258 28.1161 GPRESSAVG: 94640 -28.4845 29.5627 170.6 26.3542 -32.7778 -61.7087 66.5877 -45.9718 24.6769 TIMING: 94640 CPU: 297.822, 0.00311257/step Wall: 297.822, 0.00311257/step, 0.350475 hours remaining, 236.261719 MB of memory in use. ENERGY: 94640 3932.9232 20721.6729 14940.4768 241.3894 -202568.4585 2681.8952 109.1912 0.0000 52237.2082 -107703.7017 300.2080 -159940.9098 -107345.8493 299.8730 -162.1142 -133.5151 766324.0199 -12.1412 -12.1951 PRESSURE: 94680 -199.222 -146.639 120.719 -175.403 -275.146 -116.033 38.7072 -174.876 -188.18 GPRESSURE: 94680 -127.731 -212.136 143.053 -117.369 -212.311 -118.737 -107.133 -189.603 -236.403 PRESSAVG: 94680 64.1549 -18.7217 56.5101 -42.6358 -52.4604 -5.4551 -30.2595 -41.0731 -67.8071 GPRESSAVG: 94680 63.4812 -24.9515 59.4139 -47.4043 -50.1683 -8.16188 -29.5804 -48.2671 -68.8759 TIMING: 94680 CPU: 297.948, 0.00313963/step Wall: 297.948, 0.00313963/step, 0.353488 hours remaining, 236.261719 MB of memory in use. ENERGY: 94680 4026.7191 20596.3119 14939.4227 260.3503 -202332.4233 2700.8291 107.9674 0.0000 51942.6137 -107758.2091 298.5149 -159700.8227 -107391.7784 299.5614 -220.8494 -192.1483 767681.1711 -18.7042 -18.5210 PRESSURE: 94720 628.063 -54.7521 1.37321 -73.7318 97.8923 -46.8375 -42.2597 -8.69634 634.493 GPRESSURE: 94720 661.167 -73.8612 32.8932 -11.7161 155.587 -25.7935 -104.199 -132.104 616.122 PRESSAVG: 94720 9.77479 62.3964 120.037 38.5865 -42.2608 -20.585 52.5784 -38.5733 72.9532 GPRESSAVG: 94720 7.29915 56.2137 105.333 40.7472 -43.1136 -19.5895 65.341 -29.4451 76.799 TIMING: 94720 CPU: 298.073, 0.0031288/step Wall: 298.073, 0.0031288/step, 0.352233 hours remaining, 236.261719 MB of memory in use. ENERGY: 94720 3974.2303 20512.7461 14950.6038 234.6517 -203257.2251 3472.0941 115.1124 0.0000 52080.6196 -107917.1671 299.3080 -159997.7867 -107551.7509 299.1771 453.4828 477.6250 765801.3351 13.4891 13.6615 PRESSURE: 94760 239.326 -47.0227 16.6915 -57.9784 22.3348 -235.093 -48.7284 -120.82 -129.829 GPRESSURE: 94760 356.657 -53.498 -41.475 -27.1171 -25.4079 -180.423 91.5477 -52.6839 -107.73 PRESSAVG: 94760 30.6063 -64.5882 66.7372 -82.2617 48.689 -48.6377 4.03062 43.2155 8.55073 GPRESSAVG: 94760 37.1967 -63.1112 80.4988 -78.4575 46.6403 -47.0448 -9.29281 36.6958 4.83013 TIMING: 94760 CPU: 298.196, 0.0030877/step Wall: 298.196, 0.00308769/step, 0.347571 hours remaining, 236.261719 MB of memory in use. ENERGY: 94760 3992.0147 20570.6803 14937.6512 236.9800 -202967.2932 3171.9579 118.2521 0.0000 52025.4249 -107914.3322 298.9908 -159939.7571 -107556.5926 299.0357 43.9440 74.5062 766398.9750 29.2820 29.5557 PRESSURE: 94800 -143.046 118.157 -67.1037 100.002 -79.933 -84.1505 -77.4388 10.1141 -67.3799 GPRESSURE: 94800 -132.418 142.735 9.71982 142.774 -95.1351 -48.0174 -59.9113 79.1712 23.3846 PRESSAVG: 94800 97.5629 21.6237 40.626 14.8074 -51.8876 -17.0869 10.8346 100.747 -30.4348 GPRESSAVG: 94800 94.1583 42.2672 28.4926 6.66972 -55.3751 -16.7914 7.73842 98.6704 -23.3774 TIMING: 94800 CPU: 298.319, 0.00307549/step Wall: 298.319, 0.00307549/step, 0.346163 hours remaining, 236.261719 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: 94800 4074.7781 20436.0524 14913.3741 250.3331 -203032.6630 3107.5393 113.9558 0.0000 52262.5394 -107874.0907 300.3535 -160136.6301 -107509.5380 299.4996 -96.7863 -68.0562 766585.9048 5.0801 5.1353 PRESSURE: 94840 98.8127 -14.0002 45.6181 -23.4282 -462.378 -63.887 9.68633 21.5342 -491.345 GPRESSURE: 94840 101.276 28.5734 -51.2595 -55.0299 -382.877 -75.9934 139.892 13.9433 -484.28 PRESSAVG: 94840 39.9377 61.7751 29.0805 36.3123 42.467 -21.2224 8.57056 66.6419 11.1925 GPRESSAVG: 94840 38.4754 39.9061 38.0672 40.4427 46.5668 -31.1809 16.1366 83.8501 8.65769 TIMING: 94840 CPU: 298.443, 0.00308507/step Wall: 298.443, 0.00308507/step, 0.347207 hours remaining, 236.261719 MB of memory in use. ENERGY: 94840 4057.2682 20431.4128 14973.9636 246.5832 -202881.3398 2989.1384 114.7977 0.0000 52143.9305 -107924.2456 299.6719 -160068.1761 -107558.6449 299.8856 -284.9702 -255.2935 766567.9932 31.1991 31.2333 PRESSURE: 94880 -352.91 -49.4493 368.821 -45.2248 -424.448 21.4188 330.483 88.28 -285.27 GPRESSURE: 94880 -321.441 5.35328 323.464 29.5539 -445.675 88.1746 382.505 135.136 -239.177 PRESSAVG: 94880 27.5829 15.0334 165.828 16.3231 -20.9037 -45.2445 122.15 24.4928 -84.94 GPRESSAVG: 94880 26.556 23.1976 154.006 17.7662 -17.6167 -30.798 128.31 6.693 -87.4396 TIMING: 94880 CPU: 298.566, 0.00308291/step Wall: 298.566, 0.00308291/step, 0.34693 hours remaining, 236.261719 MB of memory in use. ENERGY: 94880 4067.4883 20523.7869 14837.5415 266.4176 -202728.6742 2825.4611 118.9952 0.0000 52070.4567 -108018.5269 299.2496 -160088.9836 -107652.6134 298.9779 -354.2095 -335.4311 765745.9922 -26.0869 -26.1668 PRESSURE: 94920 -69.6574 59.0085 71.6859 81.3269 -64.0682 117.402 38.8701 124.381 337.907 GPRESSURE: 94920 11.2709 45.4948 180.816 -74.4545 -29.796 100.514 -55.0679 -145.313 311.047 PRESSAVG: 94920 138.506 9.37265 97.2252 17.1181 -56.2229 -40.9313 57.0308 2.38284 -18.191 GPRESSAVG: 94920 145.15 5.45635 109.095 16.6932 -60.9671 -44.0603 43.5741 -0.523128 -18.9659 TIMING: 94920 CPU: 298.689, 0.00308052/step Wall: 298.689, 0.00308052/step, 0.346627 hours remaining, 236.261719 MB of memory in use. ENERGY: 94920 4008.3021 20478.8018 14918.0174 257.0967 -202821.4068 2946.6238 122.1515 0.0000 52051.0032 -108039.4102 299.1378 -160090.4135 -107667.6646 299.3285 68.0604 97.5072 765031.0477 21.3641 21.7390 PRESSURE: 94960 -12.4784 -54.7693 38.5312 -32.7997 -107.447 2.24689 44.8734 -105.839 -49.317 GPRESSURE: 94960 56.8696 -30.9276 80.7974 96.5016 -119.013 20.6219 80.276 -164.554 -30.8301 PRESSAVG: 94960 74.541 42.2688 21.9775 73.2172 -154.783 107.453 11.9011 50.3462 3.80463 GPRESSAVG: 94960 71.7338 48.1619 25.6213 73.0415 -153.462 110.288 16.9618 49.7691 5.64667 TIMING: 94960 CPU: 298.813, 0.00310353/step Wall: 298.813, 0.00310353/step, 0.349181 hours remaining, 236.261719 MB of memory in use. ENERGY: 94960 3933.4899 20406.5264 14874.1320 266.7619 -202515.0681 2682.0219 112.9672 0.0000 52178.0091 -108061.1597 299.8677 -160239.1688 -107697.2967 299.1315 -56.4143 -30.9913 765570.8807 -25.4793 -25.3606 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES PRESSURE: 95000 149.65 -1.59344 1.03668 -11.3605 -201.787 153.207 74.0288 49.749 136.147 GPRESSURE: 95000 179.979 -90.0143 20.8862 -159.545 -239.707 130.209 106.479 -11.0979 228.535 PRESSAVG: 95000 96.9946 12.1216 12.1828 11.0329 -179.83 89.4918 51.9786 -13.3204 -29.5977 GPRESSAVG: 95000 95.9965 3.85526 7.68985 3.48561 -177.134 81.3962 44.7771 -6.8247 -32.5884 TIMING: 95000 CPU: 299.142, 0.00821669/step Wall: 299.142, 0.00821669/step, 0.924378 hours remaining, 236.261719 MB of memory in use. ENERGY: 95000 3935.8905 20465.2650 14946.0950 264.6461 -202955.2001 3087.1195 113.2066 0.0000 52103.4282 -108039.5492 299.4391 -160142.9773 -107671.3525 299.1150 28.0030 56.2688 765614.3755 -37.4776 -37.9085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95040 112.524 171.978 10.9541 200.132 62.7098 74.1268 48.1942 -30.3429 31.858 GPRESSURE: 95040 228.403 119.401 12.18 257.912 29.3738 111.2 60.5217 -69.5768 17.0449 PRESSAVG: 95040 101.977 76.424 81.3222 88.268 -34.4415 48.9205 150.915 -53.9394 7.74165 GPRESSAVG: 95040 105.959 78.902 78.225 91.6782 -40.6693 54.0884 158.078 -56.4063 7.86727 TIMING: 95040 CPU: 299.286, 0.00361072/step Wall: 299.286, 0.00361072/step, 0.406165 hours remaining, 236.261719 MB of memory in use. ENERGY: 95040 3964.3337 20584.6284 14954.1102 255.7756 -202506.3313 2718.3811 113.1439 0.0000 51859.6585 -108056.3000 298.0382 -159915.9585 -107693.7321 299.6278 69.0306 91.6074 765226.9654 25.0922 24.3856 PRESSURE: 95080 -64.8358 182.996 94.6876 238.076 -99.1354 189.759 78.5549 93.3967 -245.28 GPRESSURE: 95080 -66.2011 139.682 69.6466 228.062 -101.183 179.218 -17.8269 63.3356 -155.709 PRESSAVG: 95080 152.504 -17.0609 29.1954 23.853 -167.289 40.9468 34.8453 -69.5404 5.1751 GPRESSAVG: 95080 147.515 -20.1262 30.4165 28.6831 -164.605 45.9311 35.1168 -64.2313 7.4606 TIMING: 95080 CPU: 299.411, 0.00310213/step Wall: 299.411, 0.00310213/step, 0.348921 hours remaining, 236.261719 MB of memory in use. ENERGY: 95080 3974.6599 20529.8466 14911.4686 273.3539 -202709.0019 2760.4952 121.2126 0.0000 52008.1453 -108129.8198 298.8915 -160137.9651 -107766.0413 298.8964 -136.4169 -107.6979 765156.2373 -3.2032 -3.2100 PRESSURE: 95120 -137.308 -97.9984 9.44645 -63.004 -455.493 126.317 -13.3735 66.8116 -108.594 GPRESSURE: 95120 -114.818 -6.78124 -0.364992 -37.5541 -347.437 96.224 -77.2264 112.797 -148.015 PRESSAVG: 95120 37.0726 -14.5994 -41.1981 43.8565 -132.094 157.433 -67.505 91.413 -66.4036 GPRESSAVG: 95120 36.4648 -4.63354 -41.4187 41.6495 -128.87 159.063 -65.1215 84.5765 -69.4992 TIMING: 95120 CPU: 299.534, 0.00309256/step Wall: 299.534, 0.00309256/step, 0.34781 hours remaining, 236.261719 MB of memory in use. ENERGY: 95120 3982.4264 20362.7354 14875.8818 253.5029 -202396.0207 2703.8731 113.7962 0.0000 51991.2241 -108112.5807 298.7943 -160103.8048 -107744.1153 298.6545 -233.7986 -203.4232 766575.0936 -53.8082 -53.9683 PRESSURE: 95160 -219.264 -184.108 145.902 -179.188 -237.93 -157.796 141.406 -218.666 -94.1107 GPRESSURE: 95160 -172.114 -33.5372 186.818 -104.226 -210.863 -220.41 238.749 -69.2623 -87.1944 PRESSAVG: 95160 61.2641 -34.5757 52.8443 -24.0054 62.2396 -128.729 43.4443 -177.577 69.9587 GPRESSAVG: 95160 60.1588 -37.4061 55.5213 -21.4261 66.3774 -128.421 45.4218 -166.361 64.7521 TIMING: 95160 CPU: 299.658, 0.00309371/step Wall: 299.658, 0.00309371/step, 0.347905 hours remaining, 236.261719 MB of memory in use. ENERGY: 95160 3942.1689 20460.1743 14909.4409 247.9314 -203022.6207 3221.5330 109.6347 0.0000 52087.8320 -108043.9056 299.3495 -160131.7376 -107681.5334 298.8991 -183.7683 -156.7237 766595.5965 64.4874 63.7627 PRESSURE: 95200 -240.887 52.6766 -96.6999 22.0346 -397.437 80.2235 -37.6336 48.7626 6.36073 GPRESSURE: 95200 -214.943 26.3547 -27.7803 -25.3156 -400.041 153.36 61.066 115.62 47.1357 PRESSAVG: 95200 12.6937 2.59572 60.6828 -12.2977 -38.7776 39.8206 84.9074 -15.74 18.8349 GPRESSAVG: 95200 11.6706 -5.7289 58.4733 -17.1311 -45.6083 38.8941 78.023 -19.114 25.6306 TIMING: 95200 CPU: 299.782, 0.00309555/step Wall: 299.782, 0.00309554/step, 0.348076 hours remaining, 236.261719 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: 95200 4042.3093 20513.6923 14912.3181 235.0026 -203160.4851 3168.1776 112.4397 0.0000 52113.8233 -108062.7221 299.4989 -160176.5454 -107695.2944 299.8728 -210.6545 -189.2830 766812.3547 -2.4163 -2.7690 PRESSURE: 95240 68.6627 102.843 221.782 67.2657 195.96 -110.179 234.757 -38.5207 -334.579 GPRESSURE: 95240 120.466 41.0869 208.288 168.312 243.403 -2.25996 150.868 -17.5587 -338.893 PRESSAVG: 95240 11.8748 32.6356 35.8518 -1.84695 58.5808 -29.3021 80.712 7.80511 4.22394 GPRESSAVG: 95240 12.4624 25.1522 39.7544 3.57792 59.2096 -40.3087 89.0167 17.1766 3.34853 TIMING: 95240 CPU: 299.905, 0.00308099/step Wall: 299.905, 0.003081/step, 0.346407 hours remaining, 236.261719 MB of memory in use. ENERGY: 95240 4024.4498 20342.7308 14891.4029 240.6978 -202838.9854 3065.0235 110.8348 0.0000 52056.5306 -108107.3151 299.1696 -160163.8458 -107748.2138 299.3081 -23.3188 8.3254 766226.1222 24.8932 25.0069 PRESSURE: 95280 -124.244 172.231 103.602 169.375 -128.851 -89.319 55.7574 60.6595 -24.9218 GPRESSURE: 95280 -134.941 136.945 124.265 223.297 -73.0647 -102.704 26.7787 58.3648 14.0619 PRESSAVG: 95280 13.4668 132.592 56.4442 107.034 -45.5849 -2.30864 47.2778 94.7911 55.0556 GPRESSAVG: 95280 11.8286 144.594 51.4687 103.972 -41.815 7.45203 43.8515 84.3588 53.118 TIMING: 95280 CPU: 300.029, 0.00309815/step Wall: 300.029, 0.00309815/step, 0.348301 hours remaining, 236.261719 MB of memory in use. ENERGY: 95280 4081.1884 20466.1300 14927.5051 245.4704 -202858.8613 3041.7220 123.3820 0.0000 51869.4632 -108104.0002 298.0945 -159973.4634 -107748.5820 298.7429 -92.6720 -64.6478 765816.1679 7.6458 7.7105 PRESSURE: 95320 181.328 30.5284 107.272 58.8303 12.7848 -109.611 -31.1518 69.2518 -212.906 GPRESSURE: 95320 214.406 88.8329 112.487 23.6152 34.7957 -151.4 108.675 178.172 -179.263 PRESSAVG: 95320 52.388 32.1255 169.622 52.1254 -27.6018 -213.545 68.2694 -32.5395 24.9813 GPRESSAVG: 95320 52.4792 27.9688 169.857 47.0403 -27.7351 -210.55 65.8056 -41.5189 26.5865 TIMING: 95320 CPU: 300.154, 0.00311638/step Wall: 300.154, 0.00311638/step, 0.350316 hours remaining, 236.261719 MB of memory in use. ENERGY: 95320 3942.3581 20392.4292 14945.3236 228.7417 -202380.4004 2867.9386 122.8516 0.0000 51731.3364 -108149.4212 297.3007 -159880.7576 -107789.2119 298.0250 -6.2645 23.3131 766650.8764 16.5892 17.1102 PRESSURE: 95360 16.4067 -8.99416 333.791 53.7627 -83.5252 176.153 199.978 252.48 5.9566 GPRESSURE: 95360 24.4118 -110.313 282.61 44.7061 -114.376 213.148 181.157 323.933 108.195 PRESSAVG: 95360 -23.5944 30.6482 252.66 70.9889 -122.163 -5.99451 106.619 107.347 63.6762 GPRESSAVG: 95360 -17.9662 31.8704 251.062 74.3758 -127.574 -12.1936 99.7714 115.757 62.5437 TIMING: 95360 CPU: 300.278, 0.00309979/step Wall: 300.278, 0.00309979/step, 0.348416 hours remaining, 236.261719 MB of memory in use. ENERGY: 95360 3953.5081 20554.6551 14882.4766 235.9632 -202772.8286 2971.8993 110.2535 0.0000 51862.2169 -108201.8559 298.0529 -160064.0728 -107845.2480 298.0381 -20.3873 6.0770 766233.3253 -27.3604 -27.6656 PRESSURE: 95400 55.1684 -145.498 57.8371 -77.1857 -272.389 -175.002 62.2777 -169.214 359.217 GPRESSURE: 95400 180.185 -151.418 125.477 38.5959 -242.336 -70.591 71.3563 -171.902 291.925 PRESSAVG: 95400 32.0803 -129.116 63.0295 -62.0973 -61.5576 23.4862 -9.77568 72.8124 -5.26918 GPRESSAVG: 95400 32.2369 -120.596 61.4817 -61.8367 -61.9164 29.0412 -3.76838 68.0329 -4.52252 TIMING: 95400 CPU: 300.402, 0.00311687/step Wall: 300.402, 0.00311687/step, 0.350301 hours remaining, 236.261719 MB of memory in use. ENERGY: 95400 3908.0912 20504.1895 14895.0376 274.0330 -202616.6097 2766.7591 106.9073 0.0000 51958.8005 -108202.7913 298.6079 -160161.5919 -107837.7400 298.3513 47.3320 76.5913 766185.1944 -11.5822 -11.4007 PRESSURE: 95440 202.224 -68.4711 -63.8005 -60.677 -69.7192 253.874 52.7082 185.776 31.3342 GPRESSURE: 95440 230.829 -118.251 -60.1538 -141.921 -24.1111 148.013 -30.1683 143.053 24.8846 PRESSAVG: 95440 100.604 -83.5712 -197.491 -44.855 -82.4198 45.1035 -124.136 24.0165 4.48858 GPRESSAVG: 95440 98.4484 -103.921 -190.52 -41.0436 -76.0161 38.1674 -132.796 22.4602 0.831219 TIMING: 95440 CPU: 300.527, 0.00311893/step Wall: 300.527, 0.00311893/step, 0.350498 hours remaining, 236.261719 MB of memory in use. ENERGY: 95440 3982.9718 20510.0224 14807.0724 231.7758 -202962.8948 3171.8123 117.2310 0.0000 51972.3055 -108169.7036 298.6856 -160142.0091 -107805.7295 298.4242 54.6130 77.2007 766036.0467 7.5576 7.7545 PRESSURE: 95480 -28.4604 -28.6706 -157.226 -81.2066 -465.544 137.462 -12.1272 94.2096 -1.53588 GPRESSURE: 95480 111.791 115.909 -119.703 -39.3595 -462.824 117.44 59.5732 114.079 -58.2641 PRESSAVG: 95480 129.037 3.51719 -135.345 -22.6994 -44.7195 85.3864 -0.946549 13.7678 43.736 GPRESSAVG: 95480 132.019 15.2579 -136.615 -25.047 -48.8716 92.4888 9.94047 17.8835 43.8361 TIMING: 95480 CPU: 300.65, 0.00307147/step Wall: 300.65, 0.00307147/step, 0.345131 hours remaining, 236.261719 MB of memory in use. ENERGY: 95480 3959.6313 20471.1048 14927.2550 240.8702 -202706.6277 2984.8032 110.0958 0.0000 51911.5137 -108101.3537 298.3362 -160012.8674 -107740.5650 298.5306 -165.1801 -136.4324 766096.5222 42.6845 42.3279 PRESSURE: 95520 -314.956 46.3413 -232.823 -27.2601 -226.559 -194.746 -152.673 -279.794 -456.686 GPRESSURE: 95520 -280.981 28.7559 -274.12 -6.23708 -151.221 -246.143 -114.316 -277.039 -482.494 PRESSAVG: 95520 12.5995 68.8886 -111.685 -4.77391 0.568614 -31.1695 -1.69331 -98.1476 -1.73751 GPRESSAVG: 95520 9.88094 75.9604 -112.88 -7.24779 -4.56269 -39.504 -0.529248 -93.5176 6.30074 TIMING: 95520 CPU: 300.773, 0.00307895/step Wall: 300.773, 0.00307895/step, 0.345937 hours remaining, 236.261719 MB of memory in use. ENERGY: 95520 3959.9347 20430.8113 14856.6778 254.1005 -202844.6824 3058.5593 109.6307 0.0000 52110.6216 -108064.3464 299.4805 -160174.9681 -107704.2648 298.5651 -332.7336 -304.8988 767437.8570 3.8102 3.8730 PRESSURE: 95560 -136.372 -5.84842 110.948 -64.8431 -133.139 317.528 108.697 207.206 -239.348 GPRESSURE: 95560 -143.92 77.016 147.478 -7.17375 -55.2502 365.267 105.156 312.583 -251.317 PRESSAVG: 95560 -65.2973 126.947 -35.727 60.2535 -19.2175 12.0159 1.8718 -97.0605 5.81656 GPRESSAVG: 95560 -69.0066 114.502 -35.4293 71.6151 -15.6287 15.3025 -0.909777 -99.5247 5.63683 TIMING: 95560 CPU: 300.896, 0.00307727/step Wall: 300.896, 0.00307727/step, 0.345714 hours remaining, 236.261719 MB of memory in use. ENERGY: 95560 4014.4424 20495.8248 14883.0232 263.5938 -202825.4513 2943.6073 117.9358 0.0000 52032.8643 -108074.1597 299.0336 -160107.0240 -107711.6502 298.8851 -169.6197 -150.1624 766638.4098 -26.2328 -26.3328 PRESSURE: 95600 53.6927 -8.05114 105.951 -62.6397 98.9536 20.9549 12.4169 -18.2565 -427.423 GPRESSURE: 95600 117.311 -128.139 84.8817 -97.9049 110.393 -98.741 6.43445 49.4747 -435.733 PRESSAVG: 95600 -1.24047 -7.10513 13.8323 -66.7686 24.7758 34.3459 -37.7091 -46.4919 9.36906 GPRESSAVG: 95600 2.87167 -4.96838 22.9867 -75.5797 23.1186 34.5286 -44.3752 -47.6431 6.75746 TIMING: 95600 CPU: 301.02, 0.00309518/step Wall: 301.02, 0.00309518/step, 0.347692 hours remaining, 236.261719 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: 95600 3966.6507 20473.9526 14874.7374 236.3552 -202496.6639 2745.3799 104.1442 0.0000 52009.3512 -108086.0926 298.8985 -160095.4438 -107722.4568 298.8393 -91.5921 -69.3431 766149.6222 10.9681 10.9159 PRESSURE: 95640 -284.383 37.1826 127.712 30.88 42.2082 -40.5882 9.45104 -32.5412 256.945 GPRESSURE: 95640 -189.049 10.2217 220.48 66.0671 62.8252 -105.34 45.0865 -5.44586 233.561 PRESSAVG: 95640 -47.7978 -11.9374 -1.90693 -38.9578 24.4411 -108.252 -108.417 -103.712 -42.1187 GPRESSAVG: 95640 -48.1512 -6.40821 -13.9041 -44.4782 21.9318 -106.02 -101.529 -94.8255 -36.4597 TIMING: 95640 CPU: 301.145, 0.00312214/step Wall: 301.145, 0.00312214/step, 0.350685 hours remaining, 236.261719 MB of memory in use. ENERGY: 95640 3965.2891 20503.9155 14944.6507 253.8881 -202870.1417 2971.1770 115.1209 0.0000 51946.6255 -108169.4748 298.5380 -160116.1003 -107819.0637 299.0511 4.9234 35.7790 765473.9416 -21.8251 -20.8930 PRESSURE: 95680 -289.44 15.4483 60.0966 20.8611 -69.258 -130.811 -10.2047 -124.603 8.69642 GPRESSURE: 95680 -221.992 -110.593 -24.9028 40.3145 -17.4383 -31.1945 -93.9089 -242.706 -25.3538 PRESSAVG: 95680 18.0045 -16.6565 35.609 -21.7044 -15.6873 -10.0646 -52.7047 -7.85405 13.362 GPRESSAVG: 95680 15.9209 -15.5038 34.3698 -20.8421 -10.8338 -5.74612 -47.4861 -26.0443 9.17843 TIMING: 95680 CPU: 301.269, 0.00310464/step Wall: 301.269, 0.00310464/step, 0.348685 hours remaining, 236.261719 MB of memory in use. ENERGY: 95680 3989.8707 20455.8800 14932.9493 239.7607 -202383.9153 2651.5736 122.9893 0.0000 51801.8901 -108189.0016 297.7062 -159990.8916 -107819.3548 298.4551 -116.6671 -88.2613 765730.0772 5.2264 4.7552 PRESSURE: 95720 -295.304 -159.395 37.1236 -81.1211 -15.68 188.105 -46.6842 206.79 511.606 GPRESSURE: 95720 -271.379 -107.415 6.59235 -184.617 70.9556 177.068 -60.6194 178.993 474.332 PRESSAVG: 95720 -74.8216 -21.996 73.3804 19.585 109.04 -28.6517 1.41945 -19.6567 7.26705 GPRESSAVG: 95720 -78.4353 -34.4737 72.3614 27.9443 113.557 -28.2175 2.54248 -11.821 7.0338 TIMING: 95720 CPU: 301.393, 0.00310703/step Wall: 301.393, 0.00310703/step, 0.34892 hours remaining, 236.261719 MB of memory in use. ENERGY: 95720 3907.4560 20730.5045 14900.8335 262.0885 -203065.0394 3009.3956 132.2671 0.0000 51860.0251 -108262.4692 298.0403 -160122.4943 -107903.9401 298.3491 66.8740 91.3030 764394.2759 13.8283 14.0517 PRESSURE: 95760 209.032 111.362 -117.446 187.059 196.734 45.0861 -149.113 44.7152 93.8375 GPRESSURE: 95760 175.118 132.77 -190.514 243.192 212.342 -30.871 -89.2367 60.6931 176.716 PRESSAVG: 95760 -59.0024 -14.9832 47.8424 65.0646 63.9603 44.8204 -15.1733 65.3784 51.4593 GPRESSAVG: 95760 -53.7131 -6.39475 50.9747 63.1641 58.4923 40.6246 -32.4388 67.0387 50.5528 TIMING: 95760 CPU: 301.517, 0.00310183/step Wall: 301.517, 0.00310183/step, 0.348301 hours remaining, 236.261719 MB of memory in use. ENERGY: 95760 3962.5010 20439.3322 14906.2237 229.1129 -202938.1908 3048.8990 121.3803 0.0000 51989.9241 -108240.8176 298.7868 -160230.7417 -107879.2270 298.7111 166.5346 188.0586 765223.9778 18.8057 18.4440 PRESSURE: 95800 77.0667 44.3053 14.9681 83.3684 -106.691 155.435 17.1682 108.575 -168.437 GPRESSURE: 95800 43.3428 -89.6795 5.98438 24.167 -30.7211 79.0681 -36.8692 80.4961 -121.541 PRESSAVG: 95800 16.9001 21.9298 -74.1953 78.5346 -41.1179 -0.473258 -81.873 -25.5779 -39.2868 GPRESSAVG: 95800 15.7812 17.9305 -71.37 72.6334 -38.7985 -3.28436 -75.9575 -30.7384 -39.3104 TIMING: 95800 CPU: 301.641, 0.00308878/step Wall: 301.641, 0.00308878/step, 0.346801 hours remaining, 236.261719 MB of memory in use. ENERGY: 95800 3939.4028 20546.0858 14900.1804 248.5999 -202768.9772 2860.5182 111.3236 0.0000 51997.9578 -108164.9087 298.8330 -160162.8664 -107802.0968 299.0509 -66.0206 -36.3063 764556.0312 -21.1682 -20.7759 PRESSURE: 95840 -45.1854 32.2732 -50.269 45.2587 -57.9243 43.6684 -88.6641 -25.9532 -99.8214 GPRESSURE: 95840 45.8728 -62.2506 -16.699 108.619 -103.036 44.7275 -67.3725 -127.975 -69.8393 PRESSAVG: 95840 20.0208 -14.6007 -33.258 16.497 59.2831 76.2355 -54.7717 22.4079 -16.5959 GPRESSAVG: 95840 23.4757 -8.1731 -37.5798 22.9361 54.7128 75.322 -56.7194 23.1908 -15.7496 TIMING: 95840 CPU: 301.766, 0.00313073/step Wall: 301.766, 0.00313073/step, 0.351477 hours remaining, 236.261719 MB of memory in use. ENERGY: 95840 3894.6052 20528.1835 14923.8687 233.4325 -202675.3827 2876.5888 117.4920 0.0000 52011.8907 -108089.3214 298.9131 -160101.2120 -107730.6342 299.4340 -67.6437 -42.3343 764178.7942 20.9027 20.8129 PRESSURE: 95880 -89.5747 92.5797 32.1636 21.3358 -144.666 -20.5538 46.4845 -83.558 -25.4668 GPRESSURE: 95880 -22.7541 35.6599 55.1086 -25.1688 -161.955 -72.6724 -23.2509 -187.956 11.6732 PRESSAVG: 95880 4.12188 15.8304 20.3248 -13.2222 80.0731 -22.0586 -2.9113 -87.8448 44.7153 GPRESSAVG: 95880 6.37766 12.1712 27.7152 -14.9624 80.9409 -26.0252 -1.16748 -83.169 42.2034 TIMING: 95880 CPU: 301.892, 0.00313558/step Wall: 301.892, 0.00313558/step, 0.351987 hours remaining, 236.261719 MB of memory in use. ENERGY: 95880 3952.8987 20522.8976 14941.3251 268.5053 -202645.6303 2762.2580 123.3317 0.0000 52080.2437 -107994.1702 299.3059 -160074.4139 -107636.5135 299.2812 -86.5692 -57.6787 764001.5851 42.9701 43.1740 PRESSURE: 95920 -40.7401 22.0953 29.5952 -105.38 -88.0582 124.781 57.0623 37.2396 12.9153 GPRESSURE: 95920 -67.4768 171.422 -0.163903 -45.9426 -41.6661 11.1286 26.8264 113.219 40.2264 PRESSAVG: 95920 -17.6456 127.906 -49.9071 26.1312 41.9349 68.6518 -25.5663 -9.72561 -103.84 GPRESSAVG: 95920 -21.8473 131.995 -50.826 32.7998 43.7979 75.3371 -24.9332 -5.6303 -100.637 TIMING: 95920 CPU: 302.015, 0.00309519/step Wall: 302.015, 0.00309519/step, 0.347418 hours remaining, 236.261719 MB of memory in use. ENERGY: 95920 4040.1923 20531.2004 14985.1186 251.6853 -202664.7131 2566.0242 123.6587 0.0000 52120.7399 -108046.0937 299.5386 -160166.8336 -107694.4406 299.1077 -38.6277 -22.9722 764039.1129 -26.5169 -26.2287 PRESSURE: 95960 -14.9906 19.6464 -33.7103 -81.8812 -33.543 8.42547 -92.7663 -63.8864 -123.846 GPRESSURE: 95960 71.3861 21.7592 -9.03881 -118.751 -7.70185 61.8446 53.2947 -57.2149 -141.367 PRESSAVG: 95960 -12.2375 3.88439 -75.7788 -116.31 137.281 -51.2393 -97.2623 -126.857 8.04304 GPRESSAVG: 95960 -3.63564 8.04538 -75.0955 -132.953 133.66 -43.1808 -98.9556 -127.968 3.13269 TIMING: 95960 CPU: 302.139, 0.00309701/step Wall: 302.139, 0.00309701/step, 0.347588 hours remaining, 236.261719 MB of memory in use. ENERGY: 95960 3955.8651 20559.1787 14976.1129 259.7770 -202722.5844 2850.3282 119.2471 0.0000 51953.9405 -108048.1350 298.5800 -160002.0755 -107685.2259 299.6554 -57.4600 -25.8943 763597.8368 44.3620 44.3858 WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96000 -246.553 -17.1333 -16.428 -61.4161 16.3196 -41.0034 -64.474 -106.854 -238.014 GPRESSURE: 96000 -245.047 -53.7367 -110.552 -103.707 38.4421 -93.7428 -114.447 -110.767 -170.369 PRESSAVG: 96000 15.3568 -11.5867 -30.192 -86.8782 -18.4918 -44.0968 -81.8493 -113.484 -59.5276 GPRESSAVG: 96000 6.43447 -17.6823 -28.9215 -71.6456 -11.0365 -46.4152 -93.6769 -115.553 -58.058 TIMING: 96000 CPU: 302.344, 0.00511181/step Wall: 302.344, 0.00511181/step, 0.573659 hours remaining, 236.261719 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: 96000 3952.0270 20667.0530 14906.0181 262.9174 -202569.0619 2562.4797 115.5147 0.0000 52046.5439 -108056.5081 299.1122 -160103.0520 -107698.4426 299.0321 -156.0827 -125.6579 765158.9011 -20.8875 -20.8867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES PRESSURE: 96040 -145.198 -153.394 -88.6832 -146.383 191.192 133.567 -97.6482 63.5687 349.365 GPRESSURE: 96040 -79.1525 -155.579 -69.8636 -167.007 290.334 82.9154 -137.701 182.323 266.993 PRESSAVG: 96040 -41.7948 -77.5257 -21.5837 -77.7739 33.9559 79.8305 -52.4725 10.0247 -31.4908 GPRESSAVG: 96040 -39.0626 -74.1317 -16.4914 -83.7932 30.0018 74.3265 -43.6221 10.2945 -31.6001 TIMING: 96040 CPU: 302.502, 0.00396019/step Wall: 302.502, 0.00396019/step, 0.444378 hours remaining, 236.261719 MB of memory in use. ENERGY: 96040 3886.6368 20726.8037 14863.7778 239.9579 -202745.3361 2933.2727 111.8846 0.0000 51945.2562 -108037.7464 298.5301 -159983.0026 -107683.8605 299.3836 131.7863 159.3914 764233.0807 -13.1099 -13.5537 PRESSURE: 96080 -56.9707 -6.78376 -191.244 -58.3688 -106.03 17.7221 -131.086 -70.6266 -149.463 GPRESSURE: 96080 -40.7465 5.30058 -197.06 -105.2 -196.745 -88.602 -184.431 6.7457 -19.4493 PRESSAVG: 96080 -23.0938 5.45614 -97.945 -24.3016 -7.4823 91.392 -72.8749 14.5436 21.8543 GPRESSAVG: 96080 -26.2179 3.4886 -111.788 -28.7354 -7.99906 88.6073 -63.1332 14.1696 27.2117 TIMING: 96080 CPU: 302.625, 0.00308199/step Wall: 302.625, 0.00308199/step, 0.345799 hours remaining, 236.261719 MB of memory in use. ENERGY: 96080 3990.1613 20547.0424 14870.6792 251.2243 -202794.2764 2800.1436 126.0006 0.0000 52214.9356 -107994.0895 300.0800 -160209.0251 -107628.3660 299.1248 -104.1547 -85.6470 765471.5998 -2.9073 -2.3351 PRESSURE: 96120 -224.14 138.809 4.59446 95.4406 -35.9685 8.36856 76.3092 -54.866 -237.233 GPRESSURE: 96120 -223.695 117.351 77.7377 -1.12519 1.62437 82.7433 16.2182 -31.8811 -203.866 PRESSAVG: 96120 136.771 27.3748 -92.3145 -19.3925 30.3713 97.9661 -20.1575 19.3539 9.69118 GPRESSAVG: 96120 136.332 28.5526 -84.9629 -8.92666 32.2307 100.01 -35.4851 30.2476 7.75091 TIMING: 96120 CPU: 302.749, 0.00307719/step Wall: 302.749, 0.0030772/step, 0.345227 hours remaining, 236.261719 MB of memory in use. ENERGY: 96120 4044.6907 20577.7130 14895.3120 245.6930 -203066.2912 3042.6391 126.1234 0.0000 52203.5330 -107930.5870 300.0144 -160134.1200 -107579.8045 300.2388 -165.7806 -141.9790 765400.3369 58.9445 58.7713 PRESSURE: 96160 140.222 -6.07901 -85.4048 -3.5274 -159.473 155.685 -48.0676 127.729 118.43 GPRESSURE: 96160 132.896 9.67045 -51.0614 -40.8431 -131.705 143.072 -50.4699 -46.8165 177.07 PRESSAVG: 96160 -23.7446 -29.5841 9.80728 -48.6364 -10.768 27.8453 71.6324 -17.8382 3.4559 GPRESSAVG: 96160 -16.7171 -30.3227 13.3502 -59.754 -13.8773 25.0221 78.5256 -26.9275 -0.598082 TIMING: 96160 CPU: 302.872, 0.00309272/step Wall: 302.872, 0.00309272/step, 0.346935 hours remaining, 236.261719 MB of memory in use. ENERGY: 96160 3991.4898 20568.9376 14942.4930 266.7762 -202884.8964 2882.8147 118.9786 0.0000 52137.9124 -107975.4941 299.6373 -160113.4065 -107608.2451 299.2145 33.0594 59.4204 765731.7516 -10.3522 -10.3975 PRESSURE: 96200 110.498 -271.833 67.1664 -215.955 324.719 -243.887 69.315 -220.723 328.766 GPRESSURE: 96200 121.033 -303.417 62.0336 -246.071 414.549 -210.86 -52.0793 -277.425 305.315 PRESSAVG: 96200 30.4142 -32.0291 50.759 -1.28635 -72.2883 -97.9768 63.2193 -95.5768 31.0962 GPRESSAVG: 96200 25.7548 -30.2058 49.0901 12.3269 -70.9646 -88.3982 57.568 -106.367 34.1967 TIMING: 96200 CPU: 302.996, 0.0030967/step Wall: 302.996, 0.0030967/step, 0.347346 hours remaining, 236.261719 MB of memory in use. ENERGY: 96200 3985.6990 20448.2517 14845.0028 254.6224 -202885.2654 2973.0802 109.0048 0.0000 52346.9563 -107922.6483 300.8387 -160269.6046 -107559.6153 299.9431 254.6609 280.2989 765655.7679 -3.5926 -3.6710 PRESSURE: 96240 126.588 97.6885 -113.437 151.665 589.143 74.384 -166.874 52.2377 365.192 GPRESSURE: 96240 223.951 64.1417 -71.2197 115.004 509.8 -25.0762 -181.757 161.092 428.638 PRESSAVG: 96240 -70.5403 -86.2496 59.9941 -31.98 206.592 -60.5067 46.132 -56.1553 -28.2004 GPRESSAVG: 96240 -66.5522 -83.4051 61.303 -31.7984 205.289 -58.4022 54.6295 -56.6815 -30.9511 TIMING: 96240 CPU: 303.12, 0.00308498/step Wall: 303.12, 0.00308498/step, 0.345997 hours remaining, 236.261719 MB of memory in use. ENERGY: 96240 3987.1542 20624.7020 14947.7990 257.1900 -202863.5479 3112.9418 114.0182 0.0000 51907.4808 -107912.2617 298.3130 -159819.7425 -107547.2082 299.8210 360.3078 387.4631 767778.3089 35.9506 35.9285 PRESSURE: 96280 313.268 -23.1717 327.221 -20.4103 -149.569 -34.0991 207.474 -113.988 79.0044 GPRESSURE: 96280 266.938 -33.4465 263.152 60.1625 -27.3773 -3.7265 266.046 -113.805 83.4055 PRESSAVG: 96280 -8.99537 19.2707 55.6517 54.7863 -19.7173 -48.1227 -32.9936 -89.4632 32.1365 GPRESSAVG: 96280 -7.59939 19.246 45.5549 51.9312 -19.8261 -47.4412 -42.3412 -72.9478 30.8606 TIMING: 96280 CPU: 303.243, 0.00308356/step Wall: 303.243, 0.00308356/step, 0.345804 hours remaining, 236.261719 MB of memory in use. ENERGY: 96280 3989.3262 20479.3307 14887.7962 257.3987 -202580.8438 2896.5687 113.6636 0.0000 52045.7503 -107911.0094 299.1076 -159956.7597 -107542.8993 298.8321 80.9012 107.6553 768731.1130 1.1413 1.1450 LDB: ============= START OF LOAD BALANCING ============== 316.439 LDB: ============== END OF LOAD BALANCING =============== 316.439 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 316.44 PRESSURE: 96320 23.1726 27.0042 226.738 14.0511 145.658 -168.056 73.885 -259.681 -12.2174 GPRESSURE: 96320 95.4327 -87.2244 294.306 24.4504 133.482 -301.499 145.923 -367.43 8.48348 PRESSAVG: 96320 -76.4174 2.42866 179.023 -7.25196 -18.3099 43.4674 32.2146 -59.3002 -42.9557 GPRESSAVG: 96320 -84.241 -2.98048 183.593 -11.6231 -18.1677 36.2021 50.4592 -60.6833 -34.5584 TIMING: 96320 CPU: 303.37, 0.00316693/step Wall: 303.37, 0.00316693/step, 0.355118 hours remaining, 235.492188 MB of memory in use. ENERGY: 96320 4024.0988 20645.9064 14895.9553 234.5540 -203189.5804 3139.3442 115.9885 0.0000 52205.5267 -107928.2065 300.0259 -160133.7332 -107574.6913 299.4878 52.2043 79.1326 767234.4156 -45.8943 -45.6557 PRESSURE: 96360 -206.545 157.811 -45.2295 94.2169 328.984 54.7385 -112.201 -58.7618 645.539 GPRESSURE: 96360 -103.306 195.566 -50.5099 123.34 351.577 94.4226 -266.562 6.90283 623.522 PRESSAVG: 96360 37.2955 3.47507 122.124 -38.3072 111.823 16.1748 8.80505 -87.9703 -54.4858 GPRESSAVG: 96360 38.4672 6.95728 123.04 -33.7294 112.287 10.4953 -1.12341 -86.2372 -56.4427 TIMING: 96360 CPU: 303.494, 0.00311083/step Wall: 303.494, 0.00311084/step, 0.348794 hours remaining, 235.695312 MB of memory in use. ENERGY: 96360 3993.8403 20499.0822 14884.9245 231.6971 -203364.2620 3539.3939 118.5249 0.0000 52187.5256 -107909.2735 299.9224 -160096.7991 -107560.2552 299.8726 255.9924 290.5977 766433.0878 31.5441 31.4372 LDB: ============= START OF LOAD BALANCING ============== 316.752 LDB: Largest compute 6987 load 0.031924 is 16.4% of average load 0.195150 LDB: Average compute 0.004379 is 2.2% of average load 0.195150 LDB: TIME 316.755 LOAD: AVG 0.19515 MAX 0.216993 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.695 MB LDB: TIME 316.756 LOAD: AVG 0.19515 MAX 0.216993 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.695 MB LDB: TIME 316.756 LOAD: AVG 0.19515 MAX 0.216993 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.695 MB LDB: ============== END OF LOAD BALANCING =============== 316.758 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 316.763 PRESSURE: 96400 -136.576 96.0216 -222.08 -23.0793 279.567 283.979 -176.868 177.856 -74.4153 GPRESSURE: 96400 -105.927 84.817 -281.224 -39.3184 186.373 227.667 -29.7215 235.253 50.2717 PRESSAVG: 96400 -175.633 95.2345 -85.2415 8.11534 14.3573 108.979 -87.4403 2.11847 121.139 GPRESSAVG: 96400 -172.94 97.3186 -82.267 1.15676 10.6395 115.84 -88.3175 -8.88458 121.814 TIMING: 96400 CPU: 303.63, 0.00339302/step Wall: 303.63, 0.00339301/step, 0.380395 hours remaining, 233.312500 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: 96400 3989.7675 20482.9709 14787.5195 248.4622 -202889.2909 3229.0663 119.5695 0.0000 52012.8928 -108019.0422 298.9188 -160031.9350 -107651.9543 298.9448 22.8587 43.5727 766985.3158 -13.3790 -13.4954 PRESSURE: 96440 -69.1671 188.496 237.012 74.3779 100.075 -62.786 291.234 -185.162 -143.7 GPRESSURE: 96440 -84.0682 145.461 160.8 80.695 119.816 -58.8719 345.346 -190.292 -67.2766 PRESSAVG: 96440 -23.5997 106.351 -8.20131 -19.9945 8.946 167.421 46.6826 49.2184 -22.0989 GPRESSAVG: 96440 -20.6721 105.552 -11.2899 -14.193 8.71441 165.137 55.9467 51.0927 -26.5047 TIMING: 96440 CPU: 303.754, 0.00310675/step Wall: 303.754, 0.00310676/step, 0.348268 hours remaining, 233.312500 MB of memory in use. ENERGY: 96440 3970.5920 20523.2994 14846.5791 271.0002 -202711.8820 3106.2499 113.6480 0.0000 51901.1829 -107979.3305 298.2768 -159880.5134 -107616.6219 298.8854 -37.5972 -10.5095 766566.7053 -12.2508 -12.8208 PRESSURE: 96480 -1.28594 43.2814 -137.942 3.2943 364.306 166.25 -94.3704 94.9759 262.445 GPRESSURE: 96480 64.8826 9.31405 -110.171 89.0334 404.017 162.58 12.4487 30.6822 230.443 PRESSAVG: 96480 -71.8855 146.004 -44.8781 73.1289 79.2265 84.5878 7.26506 -11.6777 -17.1519 GPRESSAVG: 96480 -75.3489 139.852 -43.865 71.7816 86.5574 90.8441 4.17539 -13.0093 -20.0199 TIMING: 96480 CPU: 303.88, 0.00315299/step Wall: 303.88, 0.00315299/step, 0.353415 hours remaining, 233.312500 MB of memory in use. ENERGY: 96480 3942.1882 20359.7405 14883.8248 269.4564 -202884.5473 3051.7869 111.7036 0.0000 52315.0659 -107950.7811 300.6554 -160265.8470 -107576.8277 299.4095 208.4885 233.1143 765070.6194 -3.2703 -2.9371 PRESSURE: 96520 349.116 -30.0297 99.2237 -22.9126 11.1286 247.318 114.921 227.455 45.4732 GPRESSURE: 96520 326.873 4.40951 155.837 -128.431 135.426 228.123 -36.9316 138.829 33.0406 PRESSAVG: 96520 -129.378 38.4677 70.6061 22.8748 55.3868 158.133 94.5475 115.58 64.2537 GPRESSAVG: 96520 -128.409 39.7673 75.8638 18.3685 53.3427 140.866 78.7522 120.62 64.1555 TIMING: 96520 CPU: 304.006, 0.00314891/step Wall: 304.006, 0.00314891/step, 0.352923 hours remaining, 233.312500 MB of memory in use. ENERGY: 96520 3981.4278 20437.4258 14943.3951 237.7185 -203027.2357 3119.1028 123.1772 0.0000 52030.5568 -108154.4317 299.0203 -160184.9885 -107795.1869 299.4122 135.2393 165.1134 765397.2270 -3.2460 -3.6368 PRESSURE: 96560 -423.813 52.7122 85.0085 67.0823 -295.006 51.3026 112.985 17.1981 -227.97 GPRESSURE: 96560 -428.14 27.6155 38.4793 126.665 -205.471 66.8907 173.179 169.341 -227.404 PRESSAVG: 96560 31.1262 -83.9478 22.6937 -68.0316 147.545 -58.5697 35.2585 -86.0922 30.0961 GPRESSAVG: 96560 31.5331 -85.7235 18.7587 -62.2361 148.637 -49.0839 48.3985 -85.5973 28.7424 TIMING: 96560 CPU: 304.132, 0.00315797/step Wall: 304.132, 0.00315797/step, 0.353903 hours remaining, 233.312500 MB of memory in use. ENERGY: 96560 4009.0178 20486.7600 14837.8071 239.1489 -202499.0015 2545.6872 113.7264 0.0000 52139.3084 -108127.5457 299.6453 -160266.8541 -107756.6679 299.1302 -315.5965 -287.0051 765300.7093 69.5893 69.6374 PRESSURE: 96600 -93.0946 -46.5065 -221.313 -76.1485 160.695 178.131 -136.835 133.117 -50.1386 GPRESSURE: 96600 52.2012 -40.8988 -177.713 -92.1652 168.042 107.658 -101.175 41.5738 -130.656 PRESSAVG: 96600 2.80434 40.7901 -159.692 28.7306 -18.7813 19.9281 -86.2977 -23.076 -47.1754 GPRESSAVG: 96600 2.66133 41.2607 -153.405 27.1528 -25.2244 14.1698 -96.7341 -28.1998 -40.2225 TIMING: 96600 CPU: 304.256, 0.00310205/step Wall: 304.256, 0.00310205/step, 0.347602 hours remaining, 233.312500 MB of memory in use. ENERGY: 96600 4055.2310 20550.1754 14857.7194 236.4715 -203037.4195 3122.5565 119.2083 0.0000 51929.5848 -108166.4724 298.4400 -160096.0572 -107808.5527 299.0371 5.8207 29.8625 765033.0446 -21.0508 -20.9285 PRESSURE: 96640 93.1221 139.243 -115.135 103.266 -31.8315 -149.142 -110.836 -196.592 -278.623 GPRESSURE: 96640 111.974 143.639 -123.374 38.7298 28.3162 -120.081 -134.124 -241.66 -273.241 PRESSAVG: 96640 -83.1852 -1.82689 -0.299132 -31.5766 -7.31927 -10.9698 47.2154 -57.2683 -30.9571 GPRESSAVG: 96640 -78.184 -2.69775 -9.74763 -29.3647 -4.50397 -4.88409 67.4083 -58.9975 -36.1997 TIMING: 96640 CPU: 304.38, 0.00309722/step Wall: 304.38, 0.00309722/step, 0.347026 hours remaining, 233.312500 MB of memory in use. ENERGY: 96640 4040.9243 20561.2108 14880.4097 263.4588 -202924.5707 3021.3485 125.4885 0.0000 51914.9905 -108116.7395 298.3562 -160031.7300 -107762.9390 298.7057 -72.4442 -44.3167 765385.9672 -40.4872 -39.6292 PRESSURE: 96680 -211.542 -121.022 -133.57 -183.64 -75.7002 112.658 -121.618 66.8257 134.478 GPRESSURE: 96680 -159.361 -21.7902 -82.39 -225.614 -67.4456 69.881 -27.2942 206.178 147.07 PRESSAVG: 96680 -51.093 -75.6627 50.7765 -124.347 32.835 61.1243 41.6784 17.531 46.8434 GPRESSAVG: 96680 -56.0959 -64.3301 47.2706 -129.694 32.7253 59.2915 30.425 18.2504 52.7194 TIMING: 96680 CPU: 304.504, 0.00309245/step Wall: 304.504, 0.00309245/step, 0.346458 hours remaining, 233.312500 MB of memory in use. ENERGY: 96680 3936.7607 20579.6326 14896.4031 270.7589 -202678.0595 2891.8225 124.7895 0.0000 51838.8138 -108139.0783 297.9184 -159977.8922 -107778.4885 298.8440 -50.9215 -26.5789 765429.8397 9.5284 9.7829 PRESSURE: 96720 27.5142 116.043 159.918 55.3666 -130.245 120.666 185.722 103.002 -53.2742 GPRESSURE: 96720 2.34166 124.687 148.954 43.1301 -7.37086 40.4163 116.326 10.2726 -61.3692 PRESSAVG: 96720 -49.541 63.1495 -18.1276 -2.62116 9.53791 -96.7942 11.886 -124.622 -43.4221 GPRESSAVG: 96720 -45.6809 52.9256 -13.2406 -5.23383 6.56953 -96.0156 3.19461 -113.135 -44.1596 TIMING: 96720 CPU: 304.629, 0.00311183/step Wall: 304.629, 0.00311184/step, 0.348595 hours remaining, 233.312500 MB of memory in use. ENERGY: 96720 3970.5361 20479.5189 14948.0398 249.0556 -202670.1186 2825.1871 113.3580 0.0000 52015.6143 -108068.8089 298.9345 -160084.4232 -107718.9527 299.0343 -52.0018 -22.1328 765181.1411 -27.8084 -27.7570 PRESSURE: 96760 70.222 124.094 237.128 93.9999 527.219 45.2123 174.792 -0.62636 188.704 GPRESSURE: 96760 174.764 131.71 113.947 121.386 573.217 -19.3356 130.636 8.22888 106.243 PRESSAVG: 96760 -119.127 12.8759 -4.94306 -34.1728 48.9065 105.953 -27.5296 67.7441 -26.6271 GPRESSAVG: 96760 -125.115 13.3734 -15.3528 -29.2322 55.8103 107.111 -12.8182 66.6644 -27.3496 TIMING: 96760 CPU: 304.752, 0.00309851/step Wall: 304.752, 0.00309851/step, 0.347068 hours remaining, 233.312500 MB of memory in use. ENERGY: 96760 4000.1511 20463.5739 14917.1604 229.3197 -203155.1553 3263.6099 114.1925 0.0000 52142.4745 -108024.6732 299.6635 -160167.1477 -107662.1896 299.0861 262.0485 284.7413 765904.0180 -32.2826 -32.2180 PRESSURE: 96800 -219.653 -142.726 -28.4576 -100.439 400.246 -46.5618 -107.409 -81.7509 299.821 GPRESSURE: 96800 -61.7344 -60.6061 106.322 -188.801 354.386 21.4035 -42.1924 -156.756 257.401 PRESSAVG: 96800 -58.5709 -28.7396 109.287 -20.9416 187.071 42.4772 30.8616 -12.3174 84.2622 GPRESSAVG: 96800 -52.83 -24.7054 123.513 -24.4388 185.289 46.5383 20.3915 -25.4885 80.1071 TIMING: 96800 CPU: 304.876, 0.00308998/step Wall: 304.876, 0.00308998/step, 0.346078 hours remaining, 233.312500 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: 96800 4012.5189 20515.7598 14845.5751 228.5479 -203214.1020 3161.7222 115.3792 0.0000 52291.6179 -108042.9810 300.5206 -160334.5988 -107681.1530 299.2646 160.1380 183.3509 764306.3335 70.9207 70.8553 PRESSURE: 96840 73.2516 -107.241 -58.9062 -52.0022 -130.984 -129.432 -102.864 -114.294 -498.6 GPRESSURE: 96840 -1.09317 -155.578 -60.957 76.617 -1.76835 -125.669 -112.209 -48.3973 -467.48 PRESSAVG: 96840 -19.0812 80.4554 -0.599719 131.282 37.8524 -21.3668 -53.9541 -20.8384 15.7605 GPRESSAVG: 96840 -18.2492 78.8156 -5.62161 129.971 32.6563 -27.6466 -58.5605 -16.9756 21.0146 TIMING: 96840 CPU: 305, 0.00309418/step Wall: 305, 0.00309418/step, 0.346513 hours remaining, 233.312500 MB of memory in use. ENERGY: 96840 4089.1337 20554.0081 14878.9843 246.1005 -202910.4106 3067.7907 111.7967 0.0000 51893.8834 -108068.7133 298.2349 -159962.5967 -107707.4112 299.3373 -185.4442 -156.7806 765549.9066 11.5106 11.8072 PRESSURE: 96880 32.9163 -90.4615 -86.512 -98.7977 4.57618 -19.4567 -42.1333 -100.628 204.028 GPRESSURE: 96880 59.6386 8.67616 -4.41211 -101.26 -1.81513 -119.199 39.4854 -52.54 270.405 PRESSAVG: 96880 13.5331 -8.98575 64.7622 24.0537 61.9024 -83.2362 64.2992 -113.472 2.13921 GPRESSAVG: 96880 13.2864 -21.197 65.8367 33.2888 65.1703 -74.8068 78.8921 -103.719 -1.01964 TIMING: 96880 CPU: 305.124, 0.00310489/step Wall: 305.124, 0.00310489/step, 0.347679 hours remaining, 233.312500 MB of memory in use. ENERGY: 96880 3989.8625 20521.2740 14871.3539 242.4052 -203276.7391 3144.0557 116.3821 0.0000 52196.3093 -108195.0963 299.9729 -160391.4056 -107822.5303 298.8792 80.5070 109.4095 766846.2916 25.8582 25.8124 PRESSURE: 96920 42.2996 6.69692 220.673 -49.7539 199.515 -29.7292 250.825 -134.326 118.135 GPRESSURE: 96920 89.6908 -70.0068 174.834 -152.72 193.071 -43.995 246.96 -128.906 161.559 PRESSAVG: 96920 -34.229 73.8489 13.0024 27.7138 12.5802 114.254 51.0422 13.3802 11.4252 GPRESSAVG: 96920 -35.3517 82.1834 15.4492 22.8639 9.47683 104.858 48.3256 -2.50314 16.6446 TIMING: 96920 CPU: 305.247, 0.00307793/step Wall: 305.247, 0.00307793/step, 0.344626 hours remaining, 233.312500 MB of memory in use. ENERGY: 96920 4001.6613 20356.2896 14893.7147 248.1656 -202963.2693 3082.8181 113.1840 0.0000 52126.3552 -108141.0808 299.5709 -160267.4361 -107775.3790 298.7870 119.9833 148.1070 766082.3301 -3.4079 -3.0767 PRESSURE: 96960 -16.8459 189.311 49.0897 163.103 -107.881 167.61 84.8221 85.1608 168.701 GPRESSURE: 96960 90.9284 196.328 67.179 101.485 -78.7864 179.039 27.3015 32.7877 98.7207 PRESSAVG: 96960 71.2206 -42.8086 130.012 -85.7437 29.4126 74.3193 154.157 -16.9994 -14.0191 GPRESSAVG: 96960 70.0567 -46.8814 123.954 -83.022 36.7586 75.818 150.704 -3.74129 -20.5477 TIMING: 96960 CPU: 305.371, 0.00309459/step Wall: 305.371, 0.00309459/step, 0.346457 hours remaining, 233.312500 MB of memory in use. ENERGY: 96960 3882.0365 20627.2621 14961.5921 274.8408 -203185.8566 3063.6592 112.1941 0.0000 52012.0564 -108252.2154 298.9140 -160264.2718 -107887.2267 299.0073 14.6582 36.9542 766517.9803 28.8713 28.7559 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97000 -240.077 -5.45867 312.351 -0.594892 -289.83 -137.697 325.807 -170.421 -440.137 GPRESSURE: 97000 -229.447 48.6065 240.103 -36.3847 -275.931 -95.6145 463.467 -100.186 -381.517 PRESSAVG: 97000 188.066 -13.9296 8.41549 -23.0298 -31.6644 1.49183 44.462 -50.3995 -57.855 GPRESSAVG: 97000 186.51 -8.89828 8.34689 -28.0854 -33.0536 5.29923 50.6507 -56.1595 -54.9521 TIMING: 97000 CPU: 305.53, 0.00397036/step Wall: 305.53, 0.00397036/step, 0.444459 hours remaining, 233.437500 MB of memory in use. ENERGY: 97000 4033.6797 20512.0428 14902.4724 243.2579 -202706.6277 2807.0914 114.3232 0.0000 51907.8355 -108185.9249 298.3150 -160093.7604 -107821.6507 298.8338 -323.3478 -295.6315 766140.2706 32.8488 32.8349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 PRESSURE: 97040 280.185 -51.5372 -194.653 -58.3338 280.037 12.1591 -220.048 46.0408 152.42 GPRESSURE: 97040 284.69 -122.158 -204.928 27.113 341.911 -19.995 -188.257 -55.5219 149.181 PRESSAVG: 97040 -18.5521 -35.4118 27.7614 -29.1087 10.4869 14.3791 10.2307 18.0706 54.9892 GPRESSAVG: 97040 -18.9409 -31.9641 29.9295 -36.0783 11.0149 14.5756 8.81163 20.8423 55.182 TIMING: 97040 CPU: 305.656, 0.0031498/step Wall: 305.656, 0.0031498/step, 0.352568 hours remaining, 233.437500 MB of memory in use. ENERGY: 97040 4076.8801 20553.6316 14935.2508 243.0793 -203092.1552 3082.7517 110.0632 0.0000 51889.2892 -108201.2092 298.2085 -160090.4985 -107849.2192 298.8614 237.5471 258.5942 764359.2283 15.6413 15.7520 PRESSURE: 97080 403.178 -208.772 36.9224 -242.312 231.38 -127.146 21.3168 -86.5175 368.304 GPRESSURE: 97080 472.708 -125.604 70.7735 -241.038 268.583 -128.113 -201.447 -2.62117 349.88 PRESSAVG: 97080 20.2429 0.815275 -46.156 -24.2086 18.471 -47.4794 -54.4889 -20.8923 0.14748 GPRESSAVG: 97080 17.71 -6.1063 -40.9155 -6.15742 17.3827 -47.7174 -65.396 -21.1903 3.59185 TIMING: 97080 CPU: 305.78, 0.00310434/step Wall: 305.78, 0.00310434/step, 0.347445 hours remaining, 233.437500 MB of memory in use. ENERGY: 97080 3937.8138 20556.7517 14967.8418 256.9986 -203137.7624 3127.6929 112.0184 0.0000 52013.3438 -108165.3015 298.9214 -160178.6452 -107806.6730 298.6118 334.2876 363.7236 764400.1997 12.9538 12.8948 PRESSURE: 97120 235.447 131.149 -99.4361 58.9515 169.371 121.92 -98.6197 142.961 -96.4049 GPRESSURE: 97120 250.18 90.8838 -184.306 95.2172 238.578 137.959 -151.983 135.432 -104.512 PRESSAVG: 97120 1.17896 89.1237 -77.652 35.8514 -44.4972 -25.5197 -82.6416 -2.49814 -72.3955 GPRESSAVG: 97120 6.35121 90.3514 -83.427 29.4261 -42.7751 -22.0462 -72.0247 -6.93803 -79.9375 TIMING: 97120 CPU: 305.904, 0.00309218/step Wall: 305.904, 0.00309218/step, 0.346049 hours remaining, 233.437500 MB of memory in use. ENERGY: 97120 4053.8298 20406.0854 14931.0058 266.3763 -203002.4877 2971.7021 115.7681 0.0000 52131.4825 -108126.2376 299.6003 -160257.7202 -107761.2300 299.0455 102.8043 128.0820 765024.1875 -38.5712 -38.7871 PRESSURE: 97160 -127.647 260.799 -87.9834 176.984 207.722 -126.984 -26.9796 -187.187 93.0885 GPRESSURE: 97160 -76.6663 182.18 -206.209 164.76 154.782 -88.4321 23.4409 -128.013 157.654 PRESSAVG: 97160 17.1619 96.9834 -61.1817 24.3104 55.6221 -13.2274 -25.2517 -20.717 -42.9596 GPRESSAVG: 97160 16.9446 100.514 -57.8923 27.4239 53.7969 -26.7691 -36.2997 -9.82334 -41.3691 TIMING: 97160 CPU: 306.027, 0.0030855/step Wall: 306.027, 0.0030855/step, 0.345268 hours remaining, 233.437500 MB of memory in use. ENERGY: 97160 4017.8945 20558.7746 14898.7476 254.0731 -203173.9036 3043.2125 116.9900 0.0000 51976.5664 -108307.6448 298.7100 -160284.2112 -107948.0032 298.9850 57.7212 78.5898 765174.4193 9.9415 9.7908 PRESSURE: 97200 -227.217 35.2111 155.419 -40.3831 -170.554 248.671 206.278 209.668 95.5958 GPRESSURE: 97200 -111.206 104.327 230.038 -28.0795 -118.521 133.9 184.984 109.957 33.0574 PRESSAVG: 97200 -86.1046 130.481 -93.6091 44.3595 75.9948 -25.5225 -34.1742 -95.673 24.5507 GPRESSAVG: 97200 -83.2808 122.781 -89.6138 36.0321 74.8106 -14.8814 -29.5124 -109.204 25.6597 TIMING: 97200 CPU: 306.15, 0.00307113/step Wall: 306.15, 0.00307113/step, 0.343625 hours remaining, 233.437500 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: 97200 4010.2297 20581.2037 14832.5167 254.5150 -203225.1939 3055.4851 119.6763 0.0000 51962.2294 -108409.3379 298.6276 -160371.5674 -108037.9794 298.1731 -100.7248 -65.5567 764211.9848 4.8136 5.7298 PRESSURE: 97240 144.284 58.4387 133.168 4.81568 203.114 -206.745 97.2437 -211.639 446.976 GPRESSURE: 97240 189.796 97.8288 86.2078 -65.3574 149.618 -286.254 -5.60493 -19.5668 518.97 PRESSAVG: 97240 -44.928 -99.428 107.215 -164.004 0.295906 39.4221 120.024 22.4313 -36.0427 GPRESSAVG: 97240 -43.6007 -86.8919 104.828 -144.124 -7.16686 37.7365 131.221 30.2927 -30.4438 TIMING: 97240 CPU: 306.273, 0.00309018/step Wall: 306.273, 0.00309018/step, 0.345723 hours remaining, 233.437500 MB of memory in use. ENERGY: 97240 3940.9631 20431.5941 14909.4014 233.3737 -202385.0493 2584.5598 120.5123 0.0000 51807.9621 -108356.6829 297.7411 -160164.6450 -107995.6099 298.3487 264.7916 286.1280 764983.5694 -26.8916 -27.0705 PRESSURE: 97280 -190.453 311.489 -45.9453 243.055 165.735 12.8476 -195.637 95.511 607.335 GPRESSURE: 97280 -207.21 298.301 124.442 240.177 252.748 -24.5567 -73.4027 67.3536 633.551 PRESSAVG: 97280 -24.4393 47.1514 45.6534 -9.50179 28.3662 -45.787 -50.9715 -2.13686 64.9368 GPRESSAVG: 97280 -29.5862 36.9586 53.8057 -27.4241 34.6048 -51.3562 -65.285 8.16563 64.1873 TIMING: 97280 CPU: 306.397, 0.00309433/step Wall: 306.397, 0.00309433/step, 0.346153 hours remaining, 233.437500 MB of memory in use. ENERGY: 97280 3989.4216 20521.3570 14843.9794 246.9084 -203056.2900 2823.0017 124.3110 0.0000 52161.1706 -108346.1403 299.7710 -160507.3109 -107973.5350 298.6328 194.2057 226.3629 763843.7049 22.9546 23.0686 PRESSURE: 97320 -60.1481 179.921 153.226 130.143 -43.6425 -366.907 46.0276 -257.123 -331.896 GPRESSURE: 97320 -11.662 202.62 203.024 123.634 11.0725 -321.524 18.431 -245.065 -367.439 PRESSAVG: 97320 -59.0831 81.7131 185.241 21.3677 141.247 -170.03 26.7049 -64.0415 -30.0628 GPRESSAVG: 97320 -62.6918 89.4971 177.473 32.7055 142.802 -169.999 33.2052 -75.4743 -28.6584 TIMING: 97320 CPU: 306.52, 0.00306278/step Wall: 306.52, 0.00306278/step, 0.342589 hours remaining, 233.437500 MB of memory in use. ENERGY: 97320 4042.0769 20527.9162 14859.3703 223.9283 -202646.8231 2673.0358 114.6767 0.0000 51902.2892 -108303.5297 298.2832 -160205.8189 -107947.8652 299.3773 -145.2288 -122.6760 765556.5769 17.3672 17.1505 PRESSURE: 97360 -339.561 -106.782 17.8212 -142.788 -248.048 -138.084 3.71007 -63.4523 -644.258 GPRESSURE: 97360 -313.911 -128.04 47.2958 10.2269 -209.494 -147.46 -38.9779 -213.372 -630.134 PRESSAVG: 97360 -110.568 46.1772 -41.9235 2.67429 61.2244 -83.0092 -87.8773 3.40997 -23.1697 GPRESSAVG: 97360 -101.538 37.0531 -46.18 -4.84359 57.3491 -72.419 -87.3731 5.35436 -26.7866 TIMING: 97360 CPU: 306.643, 0.00308534/step Wall: 306.643, 0.00308534/step, 0.345079 hours remaining, 233.437500 MB of memory in use. ENERGY: 97360 3959.0536 20515.1059 14826.5178 269.2675 -202807.0416 2687.1158 115.3084 0.0000 52068.9855 -108365.6871 299.2412 -160434.6726 -107993.6269 298.3741 -410.6225 -384.5131 766406.9440 -24.1711 -23.6585 PRESSURE: 97400 -102.112 -3.3004 102.211 -12.075 -8.58028 -142.861 136.63 -61.8 -107.553 GPRESSURE: 97400 -55.7178 11.3146 94.7207 -28.5007 -41.1598 -100.666 141.985 -65.9366 -55.7427 PRESSAVG: 97400 34.2442 67.0508 -74.935 53.4992 143.081 -96.1514 -55.9081 -25.6826 -55.8685 GPRESSAVG: 97400 30.2324 73.5472 -56.0928 61.13 145.954 -98.5225 -67.0548 -38.9382 -56.4555 TIMING: 97400 CPU: 306.767, 0.00309435/step Wall: 306.767, 0.00309435/step, 0.346052 hours remaining, 233.437500 MB of memory in use. ENERGY: 97400 3940.9084 20476.1073 14837.2981 255.8719 -202892.1480 2900.0977 106.5880 0.0000 51978.0176 -108397.2590 298.7184 -160375.2765 -108037.5091 298.6453 -72.7484 -50.8734 764928.5490 40.4857 39.9102 PRESSURE: 97440 257.074 95.5475 63.7043 52.5323 -124.33 -124.953 141.533 -57.2622 349.949 GPRESSURE: 97440 332.586 56.2794 132.424 13.6453 -63.5296 -201.753 11.9149 -59.0663 317.606 PRESSAVG: 97440 2.52667 95.3304 -3.06751 65.5859 -27.5599 -97.6558 35.5754 -13.7641 41.5798 GPRESSAVG: 97440 9.11776 92.7957 -22.3376 52.6223 -28.2079 -103.041 44.9489 1.46767 35.8406 TIMING: 97440 CPU: 306.889, 0.00306313/step Wall: 306.889, 0.00306313/step, 0.342525 hours remaining, 233.437500 MB of memory in use. ENERGY: 97440 3950.6472 20424.4015 14841.7446 236.1590 -202948.7656 3102.5086 112.3672 0.0000 51937.8612 -108343.0764 298.4876 -160280.9376 -107974.4572 298.2706 160.8977 195.5543 764852.7460 5.5155 5.5835 PRESSURE: 97480 96.1315 18.1519 -318.584 -41.6319 204.184 -67.2509 -138.59 -34.7678 312.336 GPRESSURE: 97480 86.7153 2.66513 -353.289 -166.04 284.117 45.2922 -124.658 -149.821 331.217 PRESSAVG: 97480 41.0904 -16.2277 -74.2863 -72.1772 -17.2666 -58.8289 66.6564 -13.1919 -21.4061 GPRESSAVG: 97480 28.3184 -12.237 -72.6037 -70.8376 -21.1657 -61.4786 74.5048 -17.2048 -7.77753 TIMING: 97480 CPU: 307.013, 0.00309762/step Wall: 307.013, 0.00309763/step, 0.346349 hours remaining, 233.437500 MB of memory in use. ENERGY: 97480 4015.5377 20458.3676 14821.5149 272.3937 -202942.4602 2893.2897 111.6659 0.0000 52170.9606 -108198.7301 299.8272 -160369.6907 -107833.6940 298.9721 204.2171 234.0165 764647.0400 0.8059 -0.2083 PRESSURE: 97520 -149.707 -172.024 -49.8625 -230.352 418.386 -47.1305 69.4575 -116.828 -285.156 GPRESSURE: 97520 -43.3179 -151.26 -0.127674 -225.503 337.362 -89.3766 48.5684 -72.3017 -225.484 PRESSAVG: 97520 -66.1895 -57.0332 -126.865 -107.988 99.3582 -16.4244 32.0484 -38.9371 -32.4978 GPRESSAVG: 97520 -60.1202 -57.3318 -128.62 -97.9368 97.3593 -15.1244 20.6747 -33.8587 -35.0507 TIMING: 97520 CPU: 307.138, 0.00310362/step Wall: 307.138, 0.00310361/step, 0.346984 hours remaining, 233.437500 MB of memory in use. ENERGY: 97520 3991.4953 20471.3336 14922.0157 226.4975 -203036.5653 3109.4734 111.8085 0.0000 52018.0111 -108185.9302 298.9482 -160203.9414 -107823.4157 298.9876 -5.4925 22.8533 764326.8164 0.2237 0.7295 PRESSURE: 97560 -326.62 -46.0892 -166.804 -124.978 -87.3631 176.321 -104.837 42.105 263.742 GPRESSURE: 97560 -383.085 -22.6634 -128.393 -15.9791 85.2971 258.993 -27.8388 40.5892 233.685 PRESSAVG: 97560 -16.2614 48.8026 -138.458 -30.8079 102.407 77.0981 -49.246 -27.9637 58.9384 GPRESSAVG: 97560 -13.6337 49.264 -134.715 -37.682 104.727 79.2493 -41.3489 -34.2865 52.2911 TIMING: 97560 CPU: 307.261, 0.00308057/step Wall: 307.261, 0.00308057/step, 0.344374 hours remaining, 233.437500 MB of memory in use. ENERGY: 97560 3984.8195 20403.0776 14852.5713 259.4711 -202918.8660 3127.6917 114.9777 0.0000 51979.2538 -108197.0034 298.7255 -160176.2571 -107835.2930 299.5197 -50.0803 -21.3677 764734.0065 48.3612 47.7950 PRESSURE: 97600 -86.2673 58.3841 265.014 -16.836 -424.14 -72.359 289.422 -147.695 -218.698 GPRESSURE: 97600 -91.3257 84.8289 305.82 4.31745 -352.198 -12.2863 344.911 -127.01 -175.683 PRESSAVG: 97600 -125.931 -75.0399 0.0844674 -148.926 80.7512 84.6818 44.1029 -18.3857 41.6226 GPRESSAVG: 97600 -134.755 -88.0622 3.53224 -142.388 90.0283 86.9778 40.5277 -19.2572 42.9943 TIMING: 97600 CPU: 307.385, 0.00310233/step Wall: 307.385, 0.00310233/step, 0.346772 hours remaining, 233.437500 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: 97600 3977.6812 20394.4798 14882.7477 244.8610 -202644.7025 2826.7813 113.8939 0.0000 51917.9552 -108286.3024 298.3732 -160204.2576 -107913.3516 299.0048 -243.0349 -206.4020 767103.1189 -1.1857 -0.5774 PRESSURE: 97640 -165.417 -61.1809 283.71 -69.8825 -175.149 150.731 216.2 135.193 -49.2221 GPRESSURE: 97640 -83.8378 -110.758 225.822 -16.8561 -86.8974 91.8702 221.496 38.7799 -133.474 PRESSAVG: 97640 -69.9179 -24.7788 36.0648 -63.331 19.1474 61.357 23.0642 2.97565 42.6831 GPRESSAVG: 97640 -60.8657 -21.2811 32.1939 -60.0774 10.4582 64.5402 21.9462 -3.44058 42.0975 TIMING: 97640 CPU: 307.508, 0.00308096/step Wall: 307.508, 0.00308095/step, 0.344348 hours remaining, 233.437500 MB of memory in use. ENERGY: 97640 3973.6003 20430.9522 14841.0251 253.6141 -202953.8119 2977.7110 116.4523 0.0000 52047.8564 -108312.6004 299.1197 -160360.4568 -107944.2791 298.7639 -129.9293 -101.4031 766734.3493 -2.6958 -2.7700 PRESSURE: 97680 -348.328 -64.4619 90.9902 -48.6647 -30.7845 -191.029 -84.4439 -162.846 -337.515 GPRESSURE: 97680 -234.432 65.4513 137.182 -114.67 11.9996 -95.7455 -172.469 -152.536 -406.473 PRESSAVG: 97680 33.1198 -76.14 100.228 -64.8339 32.5461 -140.612 -44.9146 -111.042 -85.9783 GPRESSAVG: 97680 30.0073 -71.8542 95.5535 -74.6009 31.2523 -141.205 -44.4984 -112.525 -81.2399 TIMING: 97680 CPU: 307.632, 0.00309242/step Wall: 307.632, 0.00309242/step, 0.345595 hours remaining, 233.437500 MB of memory in use. ENERGY: 97680 4023.7991 20531.0256 14863.9792 251.3781 -203228.0429 3013.5476 116.8652 0.0000 52126.2710 -108301.1769 299.5704 -160427.4480 -107927.9580 298.9224 -238.8757 -209.6352 766609.9880 -6.7708 -6.6601 PRESSURE: 97720 64.3173 171.458 -138.815 159.079 -233.571 -131.059 -221.473 -105.214 123.689 GPRESSURE: 97720 45.8038 128.66 -118.182 87.9637 -197.569 -153.74 -204.484 -116.126 169.229 PRESSAVG: 97720 -33.4523 -104.024 68.485 -104.267 66.2462 -29.12 -77.0261 -7.38855 14.2209 GPRESSAVG: 97720 -40.9118 -91.7119 74.7074 -108.882 71.2223 -34.3923 -74.8573 3.46297 13.9864 TIMING: 97720 CPU: 307.755, 0.00308667/step Wall: 307.755, 0.00308667/step, 0.344918 hours remaining, 233.437500 MB of memory in use. ENERGY: 97720 4042.2707 20623.6702 14899.3638 243.1278 -202817.9346 2688.2184 120.7475 0.0000 51925.8495 -108274.6866 298.4186 -160200.5360 -107914.3803 299.7685 -15.1882 5.8212 766698.0717 15.6716 14.7656 PRESSURE: 97760 -146.435 -50.5926 28.5681 -41.3285 63.2846 -240.449 28.3873 -210.801 12.3556 GPRESSURE: 97760 -199.567 -19.697 19.5365 93.553 142.764 -150.919 138.221 -153.952 84.0824 PRESSAVG: 97760 -74.0977 33.3136 7.78576 33.4728 82.9158 -45.2568 -14.8489 -17.9986 58.7521 GPRESSAVG: 97760 -63.9204 20.8417 9.85434 30.5215 79.9456 -41.8503 -15.9022 -26.9315 52.4924 TIMING: 97760 CPU: 307.878, 0.00307098/step Wall: 307.878, 0.00307098/step, 0.343131 hours remaining, 233.437500 MB of memory in use. ENERGY: 97760 3926.3145 20642.3839 14898.5019 266.6533 -203240.3559 3036.2524 113.7597 0.0000 52086.9756 -108269.5145 299.3446 -160356.4901 -107917.9062 299.0601 -23.5983 9.0931 764800.6627 22.5234 22.8392 PRESSURE: 97800 283.229 0.560477 96.7929 16.2985 54.4593 289.513 117.31 307.144 -360.98 GPRESSURE: 97800 296.719 6.17434 15.0615 -16.7698 81.7572 191.633 26.7992 224.506 -303.056 PRESSAVG: 97800 -5.26174 -114.121 43.7065 -103.563 -5.77406 3.04602 49.0028 23.8297 -143.676 GPRESSAVG: 97800 -9.34642 -108.963 38.702 -100.424 -5.6034 6.26115 46.8141 30.3253 -137.818 TIMING: 97800 CPU: 308.001, 0.00306587/step Wall: 308.001, 0.00306587/step, 0.342526 hours remaining, 233.437500 MB of memory in use. ENERGY: 97800 4034.5430 20527.3978 14942.2936 226.2072 -202953.5209 2787.8398 119.6597 0.0000 52131.0176 -108184.5622 299.5977 -160315.5798 -107831.2392 299.2980 -7.7640 25.1399 764899.3210 -51.5706 -50.9226 PRESSURE: 97840 -78.8078 -30.3919 -231.35 -47.5517 -219.86 -12.2128 -177.387 -57.1213 245.406 GPRESSURE: 97840 -24.2321 58.3711 -133.267 -92.3642 -144.351 -41.7753 -257.748 -27.9176 190.889 PRESSAVG: 97840 -22.877 38.7862 -134.896 36.714 -72.0765 -51.8126 -90.126 -73.2989 -36.8049 GPRESSAVG: 97840 -23.3461 34.9658 -132.089 42.6021 -67.9536 -56.3638 -80.6128 -70.1849 -40.7331 TIMING: 97840 CPU: 308.124, 0.00307195/step Wall: 308.124, 0.00307194/step, 0.34317 hours remaining, 233.437500 MB of memory in use. ENERGY: 97840 3979.5821 20451.7998 14890.9286 272.9272 -203134.9161 3022.3295 107.4863 0.0000 52218.8844 -108190.9781 300.1026 -160409.8625 -107824.1728 299.1909 -17.7539 7.4353 765335.3235 -43.9195 -44.0109 PRESSURE: 97880 50.4846 -72.8896 226.825 -116.661 -28.6706 235.053 218.147 217.595 -147.169 GPRESSURE: 97880 35.7963 -36.2803 137.683 -52.4225 -4.0414 239.333 240.738 50.9898 -98.597 PRESSAVG: 97880 22.2954 -29.2671 80.7883 -66.631 22.6318 101.554 96.0888 76.6432 20.8236 GPRESSAVG: 97880 25.2857 -29.605 78.874 -65.0903 17.4356 100.055 82.4933 70.5575 23.3381 TIMING: 97880 CPU: 308.248, 0.00310214/step Wall: 308.248, 0.00310214/step, 0.346509 hours remaining, 233.437500 MB of memory in use. ENERGY: 97880 4025.6704 20559.2282 14852.2272 272.2849 -203115.7357 3030.8695 122.5352 0.0000 52053.4660 -108199.4545 299.1520 -160252.9205 -107844.5667 299.2964 -41.7851 -22.2807 765138.4713 21.9169 22.0198 PRESSURE: 97920 -111.629 9.27872 -264.684 -33.8979 -376.165 -65.7098 -264.425 -16.4047 129.207 GPRESSURE: 97920 -15.9998 18.606 -237.562 7.06906 -260.005 -106.288 -237.306 47.2157 23.8192 PRESSAVG: 97920 98.653 18.2851 56.8922 -25.7051 36.4261 -32.5287 46.1358 -6.66475 20.1133 GPRESSAVG: 97920 100.398 6.87464 60.4628 -21.6692 41.1998 -31.0585 61.3749 -0.739172 15.1419 TIMING: 97920 CPU: 308.371, 0.00307218/step Wall: 308.371, 0.00307218/step, 0.343128 hours remaining, 233.437500 MB of memory in use. ENERGY: 97920 4069.9276 20621.3566 14862.4685 271.5029 -203131.6919 2888.0301 129.0464 0.0000 52133.3995 -108155.9605 299.6114 -160289.3599 -107805.5649 299.7284 -119.5287 -84.0620 765514.1367 51.7308 52.2466 PRESSURE: 97960 220.296 375.728 119.353 309.205 42.8369 -102.893 146.959 -135.999 -83.4533 GPRESSURE: 97960 232.831 329.789 180.596 286.714 96.7305 -78.115 16.9956 -33.9577 -74.512 PRESSAVG: 97960 -20.7405 89.8 21.0563 40.0595 0.517314 -86.0267 43.1674 -73.5345 24.8109 GPRESSAVG: 97960 -19.0961 98.4209 13.6098 29.8179 -3.30018 -94.2492 32.9393 -63.8678 29.5404 TIMING: 97960 CPU: 308.494, 0.00309181/step Wall: 308.494, 0.00309182/step, 0.345287 hours remaining, 233.437500 MB of memory in use. ENERGY: 97960 3925.5049 20583.6512 14889.3982 250.1064 -203052.5993 3093.3625 120.5831 0.0000 52119.8908 -108070.1022 299.5337 -160189.9931 -107713.7145 300.2044 59.8933 85.0165 765956.8928 1.5292 2.3814 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES PRESSURE: 98000 -224.556 126.952 -202.039 86.5667 56.1662 137.25 -139.387 22.5214 -499.519 GPRESSURE: 98000 -190.237 -25.9302 -139.229 62.5818 50.596 70.1331 -106.612 -33.4285 -442.748 PRESSAVG: 98000 -30.3732 38.6532 -10.5405 -27.5097 57.907 -38.4832 32.9179 -122.833 10.8336 GPRESSAVG: 98000 -33.977 38.3258 -7.41287 -26.7926 54.863 -22.9274 41.7933 -134.136 15.0402 TIMING: 98000 CPU: 308.654, 0.00398206/step Wall: 308.654, 0.00398206/step, 0.444663 hours remaining, 233.437500 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: 98000 4026.6606 20692.3825 14813.5718 272.4889 -202973.6815 3043.2747 116.9464 0.0000 52033.3548 -107975.0019 299.0364 -160008.3567 -107610.0019 299.6105 -222.6364 -194.1296 766581.4427 12.7891 11.9754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98040 34.7613 73.5859 242.542 87.1711 108.19 -47.8776 298.036 -191.778 201.45 GPRESSURE: 98040 87.8568 110.274 170.138 18.9181 71.683 11.0539 308.784 -263.203 255.684 PRESSAVG: 98040 -83.6043 -3.80309 1.04712 -11.6472 33.1112 82.8839 61.6103 -45.6911 -55.3879 GPRESSAVG: 98040 -85.0909 -5.74118 -0.446098 -9.80733 34.8777 80.1216 50.9127 -48.7785 -52.7388 TIMING: 98040 CPU: 308.786, 0.00332235/step Wall: 308.786, 0.00332236/step, 0.370959 hours remaining, 233.437500 MB of memory in use. ENERGY: 98040 3983.8319 20580.2826 14834.9573 247.3717 -203608.6881 3466.6297 110.9040 0.0000 52348.4176 -108036.2932 300.8471 -160384.7108 -107676.9772 300.0318 114.8001 138.4079 766176.4515 -35.2937 -34.3173 PRESSURE: 98080 219.841 75.1829 -131.04 130.369 -71.957 119.078 -102.472 3.61967 -71.4134 GPRESSURE: 98080 146.889 188.095 -157.801 116.104 34.4361 57.6132 -20.9893 -27.4815 -35.4805 PRESSAVG: 98080 6.08966 -80.9606 -27.3165 -50.4232 34.1452 25.4599 22.7375 -112.152 -14.2771 GPRESSAVG: 98080 9.62665 -61.1256 -18.3008 -47.3975 36.9334 20.8125 22.9179 -109.427 -23.4743 TIMING: 98080 CPU: 308.91, 0.00307731/step Wall: 308.91, 0.00307731/step, 0.343565 hours remaining, 233.437500 MB of memory in use. ENERGY: 98080 4011.2102 20600.7620 14902.1718 246.3818 -203025.7559 3147.9076 113.3589 0.0000 51933.6119 -108070.3516 298.4632 -160003.9636 -107702.9356 299.4443 25.4902 48.6148 766576.1787 8.6526 7.6952 PRESSURE: 98120 85.0783 -278.692 -319.212 -184.394 -169.416 164.278 -309.904 136.083 -262.348 GPRESSURE: 98120 196.7 -235.478 -224.152 -100.275 -198.707 162.616 -267.283 46.7528 -248.878 PRESSAVG: 98120 17.2148 -96.1974 -24.5985 -18.0133 -58.4787 115.264 -13.7595 30.0532 55.9048 GPRESSAVG: 98120 17.6753 -110.604 -29.4109 -28.5059 -56.5607 116.41 -7.90245 32.0287 55.3705 TIMING: 98120 CPU: 309.034, 0.00312203/step Wall: 309.034, 0.00312203/step, 0.348522 hours remaining, 233.437500 MB of memory in use. ENERGY: 98120 4028.1611 20390.3592 14870.0390 230.6676 -203106.3307 3100.9587 121.4502 0.0000 52233.0798 -108131.6150 300.1842 -160364.6949 -107765.7620 299.7644 -115.5618 -83.6284 766085.1801 4.8803 5.4950 PRESSURE: 98160 -366.575 -25.762 167.139 -8.72169 -372.285 -182.439 115.78 -114.625 -84.2397 GPRESSURE: 98160 -350.535 11.3275 231.184 76.5106 -326.2 -192.459 106.984 -55.2798 -77.1103 PRESSAVG: 98160 35.2758 22.0279 -51.0925 80.927 -10.1724 -33.6454 -74.5307 -13.4997 17.7476 GPRESSAVG: 98160 32.859 26.114 -42.4463 90.0405 -10.4128 -33.0749 -83.0683 -14.1806 16.1862 TIMING: 98160 CPU: 309.159, 0.00310565/step Wall: 309.159, 0.00310565/step, 0.346659 hours remaining, 233.437500 MB of memory in use. ENERGY: 98160 4004.9152 20580.5327 14931.4963 255.7462 -202944.2409 2921.2999 126.7029 0.0000 52059.1344 -108064.4133 299.1846 -160123.5477 -107703.0363 299.6612 -274.3663 -251.2818 766185.9723 14.2837 12.8775 PRESSURE: 98200 -285.631 45.9288 -31.7018 5.15594 -472.153 -28.8032 -50.0125 99.1155 371.118 GPRESSURE: 98200 -321.597 -9.71302 59.1778 -20.8277 -355.29 21.8544 -111.606 162.467 380.591 PRESSAVG: 98200 -76.7762 -38.0168 47.6646 -58.2103 8.9149 -121.054 16.9064 -21.0768 51.4295 GPRESSAVG: 98200 -75.7413 -53.3228 42.2162 -51.0619 7.99868 -128.451 15.8195 -18.4463 51.8865 TIMING: 98200 CPU: 309.282, 0.00309123/step Wall: 309.282, 0.00309124/step, 0.345016 hours remaining, 233.437500 MB of memory in use. ENERGY: 98200 4034.2985 20567.4907 14857.5872 271.8172 -202908.7197 2922.2446 124.6919 0.0000 52034.1116 -108096.4780 299.0408 -160130.5896 -107734.4124 299.2277 -128.8890 -98.7653 766689.9137 -5.4773 -5.2854 PRESSURE: 98240 -159.413 17.592 -44.2573 -22.2607 48.9273 -294.647 -78.0807 -146.968 -39.3515 GPRESSURE: 98240 -24.2365 32.3907 -87.012 39.9101 -55.7377 -296.619 -135.386 -40.7175 14.4981 PRESSAVG: 98240 -47.0046 34.4688 22.3366 -2.21911 -15.4333 -94.595 -19.8754 48.363 83.7167 GPRESSAVG: 98240 -47.0732 48.736 21.451 -9.23047 -21.1097 -86.7078 -14.1068 51.338 89.7246 TIMING: 98240 CPU: 309.407, 0.00311034/step Wall: 309.407, 0.00311033/step, 0.347113 hours remaining, 233.437500 MB of memory in use. ENERGY: 98240 4107.3892 20552.0538 14867.5342 273.3000 -203050.1319 2884.4761 112.5385 0.0000 52180.2176 -108072.6224 299.8804 -160252.8401 -107711.2828 299.9923 -49.9457 -21.8253 766400.3756 7.0929 7.1806 PRESSURE: 98280 -185.265 -97.2881 120.319 -106.028 -234.488 -22.1382 124.587 122.99 134.924 GPRESSURE: 98280 -206.954 -138.504 127.124 -64.7328 -148.132 21.9189 132.826 129.78 169.28 PRESSAVG: 98280 160.152 -50.6747 -42.1505 -76.547 -9.95572 -269.297 -51.0494 -112.126 -32.275 GPRESSAVG: 98280 158.411 -57.8875 -49.5504 -77.7709 -5.52243 -272.842 -56.1385 -115.171 -35.8174 TIMING: 98280 CPU: 309.531, 0.0030964/step Wall: 309.531, 0.0030964/step, 0.345524 hours remaining, 233.437500 MB of memory in use. ENERGY: 98280 4057.0320 20535.8723 14917.0696 231.2930 -202786.1506 2687.7040 117.5259 0.0000 52185.2877 -108054.3663 299.9096 -160239.6539 -107682.1438 299.4408 -94.9429 -61.9353 765929.6874 39.3070 39.0236 PRESSURE: 98320 -67.3705 -228.266 -30.744 -220.1 -51.8798 -196.096 62.8563 -148.497 -107.888 GPRESSURE: 98320 -33.4255 -47.9613 -123.718 -164.678 1.80431 -224.326 10.6296 -120.565 -92.6953 PRESSAVG: 98320 58.3301 26.8243 -77.7372 27.6607 -53.7645 -200.688 -22.8452 -94.5474 -67.8286 GPRESSAVG: 98320 57.3096 35.958 -75.656 27.0058 -50.2552 -198.918 -9.63289 -98.6041 -70.0309 TIMING: 98320 CPU: 309.654, 0.00308591/step Wall: 309.654, 0.00308591/step, 0.344319 hours remaining, 233.437500 MB of memory in use. ENERGY: 98320 4005.9008 20501.4596 14923.8246 257.6455 -202681.1165 2675.8432 126.2545 0.0000 52077.6618 -108112.5265 299.2910 -160190.1883 -107751.2308 299.3655 -75.7128 -41.4388 765720.1043 -21.0877 -20.9922 PRESSURE: 98360 283.853 -138.676 -77.3581 -129.003 -6.16201 -68.7673 -73.6948 -91.8395 -198.695 GPRESSURE: 98360 233.25 -136.655 13.6116 -201.666 92.3297 -132.019 -78.156 -107.136 -179.03 PRESSAVG: 98360 68.821 -99.6098 -36.3488 -86.9101 -104.068 -175.082 25.4383 -164.144 44.8413 GPRESSAVG: 98360 77.4165 -101.492 -40.1111 -91.1665 -109.856 -177.493 22.3949 -165.771 40.5663 TIMING: 98360 CPU: 309.777, 0.0030851/step Wall: 309.777, 0.0030851/step, 0.344194 hours remaining, 233.437500 MB of memory in use. ENERGY: 98360 4029.3464 20444.4813 14916.0249 238.4378 -203061.8301 3009.5642 118.2824 0.0000 52265.0377 -108040.6553 300.3679 -160305.6931 -107673.3564 299.6266 26.3321 48.8500 765004.6088 3.1982 2.7088 PRESSURE: 98400 -333.216 -128.052 -77.7622 -147.799 -262.25 -44.7378 -122.365 -64.5343 -70.0438 GPRESSURE: 98400 -246.331 -38.0604 -152.505 -120.518 -284.26 -71.7052 -127.291 -27.4957 -49.626 PRESSAVG: 98400 10.3045 -100.98 -42.5579 -109.069 -68.4836 2.17651 -67.6871 -19.5018 -43.2603 GPRESSAVG: 98400 3.30519 -97.6773 -31.8471 -105.037 -66.1438 0.911751 -71.4783 -9.72898 -38.4521 TIMING: 98400 CPU: 309.901, 0.00308905/step Wall: 309.901, 0.00308905/step, 0.344601 hours remaining, 233.437500 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: 98400 4131.0144 20453.2554 14852.5699 257.6378 -202767.8198 2678.2263 114.7925 0.0000 52242.5569 -108037.7667 300.2387 -160280.3235 -107673.9578 299.7404 -221.8365 -193.4057 765352.5857 -33.8131 -33.7636 PRESSURE: 98440 82.3158 114.087 113.316 63.8556 -2.64417 -11.2362 55.4956 -20.6405 -138.88 GPRESSURE: 98440 105.394 75.895 54.1513 12.2253 -8.55784 -88.5097 73.0769 69.23 -71.281 PRESSAVG: 98440 74.6286 12.5363 58.4491 -27.0302 -215.362 -60.0955 6.07616 -77.5622 -8.3136 GPRESSAVG: 98440 82.5116 5.29331 48.9755 -26.5667 -217.843 -60.3311 6.29061 -85.1052 -12.3968 TIMING: 98440 CPU: 310.024, 0.00308798/step Wall: 310.024, 0.00308798/step, 0.344447 hours remaining, 233.437500 MB of memory in use. ENERGY: 98440 3985.3428 20524.9183 14931.8934 250.5074 -202874.9641 2805.6131 117.9540 0.0000 52349.9115 -107908.8235 300.8557 -160258.7350 -107540.7169 299.9249 -19.7361 8.5183 765131.1215 -49.6824 -49.2426 PRESSURE: 98480 20.4819 31.6169 -87.1803 -7.83356 -175.278 289.932 -188.76 329.593 431.425 GPRESSURE: 98480 50.8652 117.71 -44.5808 91.3493 -37.3817 265.025 -98.2136 271.373 358.636 PRESSAVG: 98480 29.0648 52.648 67.0244 13.1601 -77.121 86.6736 -10.1512 100.95 -40.2526 GPRESSAVG: 98480 23.2336 55.0177 66.7694 15.1747 -73.0722 86.8043 -3.84759 99.4269 -38.7648 TIMING: 98480 CPU: 310.149, 0.00310387/step Wall: 310.149, 0.00310387/step, 0.346185 hours remaining, 233.437500 MB of memory in use. ENERGY: 98480 4012.9670 20601.4955 14900.3763 263.7818 -202906.9166 3046.5268 113.5807 0.0000 52131.1621 -107837.0264 299.5985 -159968.1885 -107475.4058 300.3501 92.2095 124.0399 765266.3720 -29.4363 -29.5345 PRESSURE: 98520 -69.6923 155.099 207.12 151.847 96.3607 8.80571 84.1609 62.2286 -140.401 GPRESSURE: 98520 -85.3398 30.2978 294.697 82.0075 142.053 -0.809828 66.9231 -10.6709 -93.6237 PRESSAVG: 98520 29.6297 37.3756 88.3315 8.3465 4.24243 22.4024 -28.5388 69.3534 -16.0329 GPRESSAVG: 98520 28.48 29.1569 96.916 7.95874 3.5632 37.4315 -39.974 65.0292 -14.2749 TIMING: 98520 CPU: 310.272, 0.00308964/step Wall: 310.272, 0.00308964/step, 0.344563 hours remaining, 233.437500 MB of memory in use. ENERGY: 98520 4158.4243 20423.5336 14876.1281 268.2159 -203050.0258 3139.6031 119.8169 0.0000 52182.5260 -107881.7778 299.8937 -160064.3038 -107538.2472 299.8169 -37.9108 -12.3035 765053.2245 5.9464 5.9228 PRESSURE: 98560 -19.2682 -117.894 -69.0896 -84.2738 -18.2862 38.2368 -148.555 76.5899 180.487 GPRESSURE: 98560 -35.1242 139.218 -44.7299 -127.413 28.0902 8.93269 -50.3087 38.9265 231.296 PRESSAVG: 98560 -94.1134 -7.63682 58.9704 13.119 45.8255 -0.675888 -51.4619 43.7014 59.9239 GPRESSAVG: 98560 -94.6737 2.43418 44.7864 15.4432 43.0685 -8.68089 -44.4394 45.2159 61.2183 TIMING: 98560 CPU: 310.397, 0.00312013/step Wall: 310.397, 0.00312013/step, 0.347929 hours remaining, 233.437500 MB of memory in use. ENERGY: 98560 4030.6528 20547.5286 14920.2881 243.7650 -202782.2528 2818.4636 109.1819 0.0000 52298.0947 -107814.2781 300.5579 -160112.3728 -107444.2844 299.5428 47.6443 74.7540 765657.6209 3.8786 3.2044 PRESSURE: 98600 170.885 -35.6226 223.531 -9.69029 142.058 -45.1391 196.894 -15.47 -132.975 GPRESSURE: 98600 125.352 -153.011 229.345 49.8598 207.007 6.02389 170.874 -62.999 -76.8915 PRESSAVG: 98600 39.9583 -6.28214 91.1796 22.9704 -35.1143 19.22 41.714 57.0282 -61.065 GPRESSAVG: 98600 37.768 -22.9488 92.3493 31.7611 -32.9456 20.371 44.9285 58.798 -59.8182 TIMING: 98600 CPU: 310.521, 0.00310614/step Wall: 310.521, 0.00310614/step, 0.346334 hours remaining, 233.437500 MB of memory in use. ENERGY: 98600 3942.1809 20589.1674 14915.3005 259.7036 -202378.8877 2772.9313 113.1018 0.0000 51917.2586 -107869.2438 298.3692 -159786.5024 -107508.7935 300.5730 59.9892 85.1559 766889.9228 -18.7403 -18.3319 PRESSURE: 98640 -121.412 -114.444 -107.428 -110.228 -63.5822 -313.918 -88.4367 -347.158 400.826 GPRESSURE: 98640 -68.2354 -84.9111 -118.876 -17.1659 25.0519 -280.666 -12.7088 -371.924 344.525 PRESSAVG: 98640 -77.6685 -73.3743 -69.1299 -62.4044 92.2804 -72.1098 -64.4988 -72.8678 7.44542 GPRESSAVG: 98640 -75.1502 -64.0327 -56.8521 -79.3867 90.3455 -71.1794 -79.2012 -73.6902 4.8238 TIMING: 98640 CPU: 310.645, 0.00309523/step Wall: 310.645, 0.00309522/step, 0.345083 hours remaining, 233.437500 MB of memory in use. ENERGY: 98640 3974.3497 20425.2972 14947.2983 236.5717 -202767.2424 3056.5380 115.3866 0.0000 52077.5747 -107934.2263 299.2905 -160011.8009 -107565.0537 299.2804 71.9442 100.4473 765957.4001 7.3524 6.6730 PRESSURE: 98680 -141.596 -175.508 112.589 -129.014 181.482 46.496 179.002 57.3325 -266.003 GPRESSURE: 98680 -92.1757 -141.481 10.9626 -110.344 148.568 174.066 135.902 44.5144 -191.521 PRESSAVG: 98680 -63.5291 -127.516 47.6761 -103.204 97.28 42.0934 80.6592 28.2514 -69.6786 GPRESSAVG: 98680 -64.9799 -126.209 42.1469 -99.0054 97.8787 37.233 92.6215 24.3192 -67.0627 TIMING: 98680 CPU: 310.769, 0.00309862/step Wall: 310.769, 0.00309863/step, 0.345428 hours remaining, 233.437500 MB of memory in use. ENERGY: 98680 4000.5208 20547.6581 14909.3807 258.0899 -202845.0528 2977.2747 110.4150 0.0000 52107.4967 -107934.2169 299.4625 -160041.7136 -107570.3735 299.1297 -75.3726 -45.0429 765296.6462 -11.9759 -11.3879 PRESSURE: 98720 -215.44 -209.477 -256.038 -165.32 -121.521 203.607 -186.96 135.851 118.614 GPRESSURE: 98720 -212.364 -282.241 -225.377 -45.4469 -65.9762 194.142 -195.654 112.201 150.037 PRESSAVG: 98720 -93.6827 -188.894 -120.729 -139.039 120.229 56.1511 -41.7563 29.0446 1.40489 GPRESSAVG: 98720 -90.4757 -190.859 -124.735 -139.146 123.68 59.039 -40.2786 37.1173 -4.4813 TIMING: 98720 CPU: 310.893, 0.00311116/step Wall: 310.893, 0.00311116/step, 0.346791 hours remaining, 233.437500 MB of memory in use. ENERGY: 98720 3998.2740 20515.7676 14901.1224 255.0110 -202713.7951 3029.2381 118.5084 0.0000 51979.6889 -107916.1848 298.7280 -159895.8737 -107550.0254 299.7030 -72.7823 -42.7679 765946.8099 9.3171 9.5742 PRESSURE: 98760 -273.362 -268.766 77.9799 -250.466 -196.965 257.3 129.374 201.608 -385.384 GPRESSURE: 98760 -238.341 -187.295 -49.4935 -128.594 -173.284 300.577 65.9533 151.478 -353.257 PRESSAVG: 98760 -45.3936 -67.6972 -40.1351 -37.7504 -20.5874 50.0902 16.1413 -21.1944 6.17373 GPRESSAVG: 98760 -49.5316 -68.3374 -36.2081 -31.0851 -22.8845 50.1824 3.70748 -27.3949 13.2521 TIMING: 98760 CPU: 311.017, 0.00309298/step Wall: 311.017, 0.00309298/step, 0.34473 hours remaining, 233.437500 MB of memory in use. ENERGY: 98760 4053.9607 20617.4361 14886.8463 254.9158 -202814.4783 3091.3646 110.4562 0.0000 51845.9241 -107953.5745 297.9592 -159799.4986 -107590.1355 298.8781 -285.2373 -254.9605 765759.6475 -19.9357 -19.7213 PRESSURE: 98800 208.603 -75.5203 -198.289 -92.6666 -451.078 -212.172 -174.147 -250.383 -166.432 GPRESSURE: 98800 147.121 -61.4755 -218.925 -37.5821 -323.941 -292.669 -81.6282 -240.935 -132.805 PRESSAVG: 98800 77.9197 -20.3721 -81.3562 -22.071 -45.86 44.6514 -47.7114 2.92936 -49.3315 GPRESSAVG: 98800 77.209 -19.1882 -79.259 -21.9897 -45.662 40.9782 -36.6344 10.6803 -48.0692 TIMING: 98800 CPU: 311.142, 0.00312978/step Wall: 311.142, 0.00312978/step, 0.348797 hours remaining, 233.437500 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: 98800 3974.1106 20526.5811 14905.2166 241.3574 -202793.7311 2856.7501 113.8661 0.0000 52208.7431 -107967.1061 300.0444 -160175.8492 -107607.4161 299.8243 -136.3023 -103.2082 765735.8064 -5.7573 -5.5074 PRESSURE: 98840 -152.548 -197.061 -267.93 -253.282 101.905 47.5291 -251.929 30.8373 -209.766 GPRESSURE: 98840 -99.9131 -199.178 -259.827 -303.418 7.36105 15.4163 -100.14 94.2792 -78.1443 PRESSAVG: 98840 61.2234 -97.9835 -110.473 -128.174 -105.835 -26.2326 -85.8174 -61.236 60.4401 GPRESSAVG: 98840 67.3027 -88.5979 -107.751 -131.258 -108.774 -30.2281 -88.997 -60.429 58.1735 TIMING: 98840 CPU: 311.267, 0.00310964/step Wall: 311.267, 0.00310964/step, 0.346517 hours remaining, 233.437500 MB of memory in use. ENERGY: 98840 4003.5177 20689.2337 14943.1214 247.8583 -203000.9638 2884.6653 116.0973 0.0000 52102.8818 -108013.5883 299.4360 -160116.4702 -107648.4872 299.9062 -86.8028 -56.8988 765370.3339 5.2760 5.5675 PRESSURE: 98880 -406.645 -52.7331 -109.346 -131.005 -171.549 105.439 -124.141 141.673 -124.531 GPRESSURE: 98880 -350.042 15.941 -119.755 -143.266 -148.319 40.6048 -114.74 172.715 -128.819 PRESSAVG: 98880 2.90158 -19.795 -44.501 -90.9365 78.8991 4.90059 -40.1402 25.1533 -73.5233 GPRESSAVG: 98880 4.28234 -33.0576 -45.6231 -91.0733 84.5682 2.2508 -42.3573 27.4636 -79.567 TIMING: 98880 CPU: 311.39, 0.0030847/step Wall: 311.39, 0.00308469/step, 0.343703 hours remaining, 233.437500 MB of memory in use. ENERGY: 98880 4022.5888 20517.4174 14910.7230 261.4503 -202949.5170 2753.5239 109.7123 0.0000 52371.6614 -108002.4399 300.9807 -160374.1012 -107638.2445 300.3400 -234.2416 -209.0595 765694.4255 2.7591 3.0945 PRESSURE: 98920 -3.25202 -15.4028 -256.69 -66.5595 -129.732 -51.9701 -276.539 -11.2785 -125.221 GPRESSURE: 98920 -15.9709 66.1677 -193.882 -156.782 -33.4504 -32.0308 -234.258 26.3077 -120.764 PRESSAVG: 98920 -81.1811 -25.4943 -7.89313 -95.4672 43.0247 18.4969 -31.6256 61.5614 -2.21423 GPRESSAVG: 98920 -82.3889 -19.4232 -20.5389 -97.7892 38.456 31.2319 -30.8518 52.2478 2.97242 TIMING: 98920 CPU: 311.514, 0.00310796/step Wall: 311.514, 0.00310796/step, 0.346261 hours remaining, 233.437500 MB of memory in use. ENERGY: 98920 4071.6348 20432.2921 14914.7572 235.7187 -203007.6583 3054.3379 106.7827 0.0000 52156.2729 -108035.8618 299.7428 -160192.1348 -107674.0253 299.6458 -86.0686 -56.7285 765844.7830 -13.4569 -13.6535 PRESSURE: 98960 -474.007 -31.422 -66.9895 -45.7905 50.8032 9.11179 -24.571 34.1665 28.7363 GPRESSURE: 98960 -482.081 38.8791 11.0184 16.8818 92.1825 -114.507 34.2144 103.703 71.3023 PRESSAVG: 98960 -135.157 -11.1481 -30.7904 -41.0403 93.2836 -56.1556 -26.28 -27.1179 5.77663 GPRESSAVG: 98960 -136.662 -16.9296 -17.1812 -34.3295 98.9578 -70.0517 -26.1637 -23.4508 2.05398 TIMING: 98960 CPU: 311.64, 0.00313218/step Wall: 311.64, 0.00313218/step, 0.348925 hours remaining, 233.437500 MB of memory in use. ENERGY: 98960 4030.3033 20442.9372 14950.9674 262.0226 -202782.3678 2850.4692 110.2262 0.0000 52110.4604 -108024.9815 299.4795 -160135.4419 -107653.4024 299.2545 -131.4891 -106.1989 766568.0601 -12.0322 -11.8833 PRESSURE: 99000 -78.4589 -89.5376 -233.519 -94.1226 -181.063 -163.411 -180.821 -169.987 196.039 GPRESSURE: 99000 -76.3041 -46.3575 -223.004 -156.848 -71.1966 -118.345 -92.924 -31.445 168.178 PRESSAVG: 99000 -3.73253 -43.9543 -110.979 -55.119 101.282 -10.1751 -66.596 0.287946 -60.8853 GPRESSAVG: 99000 -2.09708 -40.517 -100.823 -54.4283 99.433 -7.89749 -73.8468 2.38751 -61.556 TIMING: 99000 CPU: 311.766, 0.00314627/step Wall: 311.766, 0.00314627/step, 0.350459 hours remaining, 233.437500 MB of memory in use. ENERGY: 99000 4048.0124 20540.7540 14960.5469 262.5779 -202978.9507 2971.5656 107.0750 0.0000 52023.4036 -108065.0153 298.9792 -160088.4190 -107699.1428 299.8026 -21.1611 6.8925 766035.6124 12.2215 11.9266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99040 -3.7854 -132.088 -24.5658 -172.113 -84.1656 145.417 54.6581 177.129 -44.9348 GPRESSURE: 99040 33.0076 13.1245 -132.563 -168.132 -144.739 137.39 59.5132 120.957 55.5311 PRESSAVG: 99040 -68.8652 -47.559 -78.4151 -64.3438 56.5591 44.6064 -6.15641 53.7329 104.589 GPRESSAVG: 99040 -71.4372 -45.3957 -103.568 -71.3879 53.1884 50.167 2.88699 47.7112 109.973 TIMING: 99040 CPU: 311.927, 0.00403062/step Wall: 311.927, 0.00403063/step, 0.448922 hours remaining, 233.437500 MB of memory in use. ENERGY: 99040 4075.6979 20578.3198 14892.1390 234.4282 -203084.5902 2983.6169 112.6484 0.0000 52115.1729 -108092.5671 299.5066 -160207.7400 -107733.0341 300.1251 -44.2953 -18.7333 765334.5069 30.7610 30.5747 PRESSURE: 99080 -104.688 -108.628 -3.61545 -182.364 177.04 -190.447 40.9267 -205.327 34.9705 GPRESSURE: 99080 -4.8857 -102.12 17.0987 -161.906 237.849 -196.392 128.835 -69.653 -42.5287 PRESSAVG: 99080 -34.2644 -98.7606 -142.699 -157.163 -30.8737 -70.3727 -81.0444 -53.4708 -62.9392 GPRESSAVG: 99080 -27.9847 -103.733 -134.109 -139.505 -36.3807 -68.1527 -83.1284 -52.2354 -62.2439 TIMING: 99080 CPU: 312.051, 0.0030947/step Wall: 312.051, 0.0030947/step, 0.344647 hours remaining, 233.437500 MB of memory in use. ENERGY: 99080 3999.4040 20591.6734 14890.9809 251.3833 -202883.7858 2927.3144 107.1548 0.0000 52009.4082 -108106.4668 298.8988 -160115.8750 -107748.8734 298.7630 35.7744 63.4781 764857.7421 -42.6924 -42.2031 PRESSURE: 99120 -224.176 72.996 -4.22894 -2.91248 -505.09 -69.4795 -13.6063 -104.129 -89.9974 GPRESSURE: 99120 -185.835 107.27 -45.1287 -16.7372 -507.273 -1.8063 11.5279 -46.042 -56.2902 PRESSAVG: 99120 4.5615 -88.4303 -18.1743 -166.805 37.4165 54.2597 -3.89192 31.8421 66.8363 GPRESSAVG: 99120 3.62584 -93.6811 -21.6955 -188.5 47.7223 46.8688 -0.497891 38.695 58.7822 TIMING: 99120 CPU: 312.173, 0.00306124/step Wall: 312.173, 0.00306124/step, 0.340886 hours remaining, 233.437500 MB of memory in use. ENERGY: 99120 4039.8672 20528.5519 14938.9192 265.4905 -203403.7135 3074.7431 109.0741 0.0000 52341.1114 -108105.9560 300.8051 -160447.0675 -107744.4103 299.3594 -273.0878 -249.7992 764391.1924 36.2714 36.7101 PRESSURE: 99160 15.0195 -35.4054 129.391 -72.8081 92.3575 53.3774 51.784 24.1711 -42.0062 GPRESSURE: 99160 47.4359 -39.6969 146.927 -85.3349 141.067 117.017 152.388 31.4406 -51.0099 PRESSAVG: 99160 59.4339 -45.7322 69.5759 -105.728 96.4486 83.965 16.5835 45.5405 1.45964 GPRESSAVG: 99160 63.1559 -39.7512 71.8605 -101.035 88.0049 94.9413 20.0014 31.3669 4.90873 TIMING: 99160 CPU: 312.297, 0.00309212/step Wall: 312.297, 0.00309212/step, 0.344291 hours remaining, 233.437500 MB of memory in use. ENERGY: 99160 3993.3347 20664.4910 14901.6897 259.4060 -202825.0166 2701.9986 111.8469 0.0000 52120.2391 -108072.0107 299.5357 -160192.2498 -107713.3656 300.4144 21.7902 45.8310 764514.3201 52.4474 52.0232 PRESSURE: 99200 172.883 -171.961 -2.90973 -152.815 -63.7094 -297.119 -36.9735 -318.32 274.89 GPRESSURE: 99200 218.717 -31.7989 -39.2572 -146.123 -65.921 -245.438 -104.642 -197.336 320.456 PRESSAVG: 99200 20.9178 -79.6998 73.6052 -90.7184 -159.418 42.6474 30.5471 10.1282 43.5035 GPRESSAVG: 99200 17.1564 -69.7377 76.7023 -95.6599 -155.555 37.4761 14.2274 8.26656 43.5534 TIMING: 99200 CPU: 312.421, 0.00310287/step Wall: 312.421, 0.00310287/step, 0.345453 hours remaining, 233.437500 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: 99200 4053.8977 20589.2000 14880.9873 255.1068 -202984.8488 2927.4215 109.4118 0.0000 52168.4052 -108000.4185 299.8125 -160168.8238 -107633.1719 299.0927 128.0214 157.7507 764014.3863 -31.6655 -31.6149 PRESSURE: 99240 84.8372 -186.72 58.7176 -145.693 88.8733 117.416 75.9131 50.6412 -8.14171 GPRESSURE: 99240 119.006 -171.124 112.827 -109.354 148.215 70.0157 86.6778 -0.124234 -35.6515 PRESSAVG: 99240 68.7193 -130.635 24.5118 -90.8802 17.0558 -11.8788 16.8326 -52.5886 -43.9655 GPRESSAVG: 99240 68.8372 -137.535 24.0931 -92.4571 12.3741 -6.8588 29.4667 -50.3562 -40.039 TIMING: 99240 CPU: 312.543, 0.00305968/step Wall: 312.543, 0.00305968/step, 0.34061 hours remaining, 233.437500 MB of memory in use. ENERGY: 99240 3986.0509 20575.5716 14878.4305 242.8562 -203033.1754 2977.8361 113.5882 0.0000 52184.8386 -108074.0032 299.9070 -160258.8419 -107707.4046 300.4176 55.1896 77.1897 764324.1140 13.9365 13.7241 PRESSURE: 99280 -248.707 282.092 34.0483 307.68 -98.2877 116.281 64.878 39.7161 -265.172 GPRESSURE: 99280 -259.56 209.402 76.9806 330.071 -63.785 196.119 92.8727 -43.5061 -212.523 PRESSAVG: 99280 4.0061 -13.9698 14.8372 14.6411 -42.178 41.4564 44.4007 -37.2074 42.4313 GPRESSAVG: 99280 0.757554 -12.0417 7.44547 14.0902 -35.0275 37.5586 45.59 -36.3796 39.7609 TIMING: 99280 CPU: 312.668, 0.00310784/step Wall: 312.668, 0.00310784/step, 0.345937 hours remaining, 233.437500 MB of memory in use. ENERGY: 99280 4004.5676 20445.0802 14940.2610 257.0708 -203322.2849 3008.4206 114.5247 0.0000 52603.4541 -107948.9059 302.3128 -160552.3600 -107574.1591 300.7443 -204.0555 -178.6227 763990.3993 1.4198 1.8303 PRESSURE: 99320 -374.998 -160.857 -4.8648 -159.328 -9.98332 49.7027 -3.33672 16.9266 -363.838 GPRESSURE: 99320 -250.816 -158.875 105.13 -168.649 -13.6348 147.247 -153.591 19.3454 -404.779 PRESSAVG: 99320 -69.1648 79.3643 -29.3121 93.9422 21.822 47.8815 -5.57378 -5.61925 25.4335 GPRESSAVG: 99320 -65.9438 71.5158 -23.1606 99.7239 14.1107 47.7173 -11.9522 -0.0262491 29.5471 TIMING: 99320 CPU: 312.792, 0.00310011/step Wall: 312.792, 0.0031001/step, 0.345041 hours remaining, 233.437500 MB of memory in use. ENERGY: 99320 4001.5815 20683.9701 14894.5286 255.4562 -202708.5159 2763.9636 106.3004 0.0000 52040.4288 -107962.2866 299.0771 -160002.7154 -107592.0414 300.0323 -249.6064 -223.0767 765430.8548 -7.3031 -7.4287 PRESSURE: 99360 185.418 117.091 327.13 73.9095 119.059 77.1648 294.263 75.4346 141.325 GPRESSURE: 99360 129.897 129.439 270.895 46.4329 211.735 39.2915 244.91 154.529 194.681 PRESSAVG: 99360 -48.7452 29.1042 85.4225 3.3284 77.8928 38.4242 69.4767 23.3013 16.8005 GPRESSAVG: 99360 -50.0432 28.3577 83.3268 1.64282 80.9358 31.7895 67.8826 33.9258 14.7064 TIMING: 99360 CPU: 312.915, 0.00309824/step Wall: 312.915, 0.00309824/step, 0.3448 hours remaining, 233.437500 MB of memory in use. ENERGY: 99360 3944.3813 20606.4713 14913.1522 251.0010 -203092.3148 3024.4656 106.5298 0.0000 52346.2796 -107900.0338 300.8348 -160246.3134 -107536.0930 300.0891 148.6008 178.7709 763766.3801 15.3160 15.1997 PRESSURE: 99400 -161.898 63.2847 379.002 61.624 -16.4049 108.438 323.89 124.879 -20.9378 GPRESSURE: 99400 -130.195 168.221 395.318 68.4477 30.4736 31.691 424.652 156.417 -22.9016 PRESSAVG: 99400 -15.0405 -47.8725 185.499 -74.7399 125.398 7.99973 144.293 13.7728 21.9421 GPRESSAVG: 99400 -17.2889 -41.1177 188.574 -75.3399 124.247 18.7668 145.688 6.36019 24.08 TIMING: 99400 CPU: 313.039, 0.00309987/step Wall: 313.039, 0.00309987/step, 0.344947 hours remaining, 233.437500 MB of memory in use. ENERGY: 99400 4031.4429 20684.3270 14956.8287 250.9043 -202935.8169 2790.1111 113.0599 0.0000 52270.7151 -107838.4278 300.4005 -160109.1429 -107480.0420 300.8752 -66.4135 -40.8742 763906.1580 44.1000 43.6794 PRESSURE: 99440 62.4665 66.0818 161.887 77.0849 333.828 -194.287 156.931 -117.303 158.178 GPRESSURE: 99440 21.0497 -17.8939 98.5995 74.475 439.961 -201.884 98.3332 -117.552 163.382 PRESSAVG: 99440 -39.0322 -44.4833 -8.49081 -29.8525 30.8344 -38.4648 -48.2291 1.28434 -45.9227 GPRESSAVG: 99440 -41.2161 -47.4283 -6.94104 -26.3586 33.7991 -36.2134 -35.4248 -13.0281 -46.44 TIMING: 99440 CPU: 313.163, 0.00309653/step Wall: 313.163, 0.00309653/step, 0.344541 hours remaining, 233.437500 MB of memory in use. ENERGY: 99440 4067.7437 20621.9416 14942.9296 247.1478 -203268.4810 2912.3557 111.6314 0.0000 52488.8424 -107875.8888 301.6541 -160364.7312 -107512.3630 301.0305 184.8240 208.1310 763776.6381 -18.0402 -17.9523 PRESSURE: 99480 -52.2097 -185.732 62.0839 -139.066 -66.5948 -99.2657 97.0402 -26.4084 85.8992 GPRESSURE: 99480 -9.16284 -135.221 23.8007 -88.1807 -115.336 -128.423 -0.902174 -9.67401 150.03 PRESSAVG: 99480 42.558 -69.3114 135.077 -46.8382 -17.0512 -153.634 156.118 -71.0143 52.9539 GPRESSAVG: 99480 47.3861 -66.9904 138.58 -52.5596 -20.1918 -167.932 145.928 -57.0669 49.7428 TIMING: 99480 CPU: 313.288, 0.00312501/step Wall: 313.288, 0.00312501/step, 0.347675 hours remaining, 233.437500 MB of memory in use. ENERGY: 99480 3980.2462 20656.7419 14852.9252 239.0250 -202747.2291 2711.2588 118.4611 0.0000 52216.8257 -107971.7451 300.0908 -160188.5708 -107597.3936 300.6908 -10.9684 8.5105 764358.5171 26.1536 25.6457 PRESSURE: 99520 184.04 80.2956 -56.9832 142.798 -128.595 -151.284 -24.3038 -88.9799 34.2447 GPRESSURE: 99520 152.222 11.4099 -77.8972 49.9154 14.0551 -74.5394 88.5261 -112.044 30.5459 PRESSAVG: 99520 2.63496 -9.71175 -77.9586 47.1765 70.1138 -81.115 -42.8462 -19.7627 -8.28156 GPRESSAVG: 99520 4.6738 -10.0828 -88.928 58.0155 69.1664 -67.1444 -39.986 -27.6229 -10.0108 TIMING: 99520 CPU: 313.414, 0.00313615/step Wall: 313.414, 0.00313615/step, 0.348879 hours remaining, 233.437500 MB of memory in use. ENERGY: 99520 3932.7523 20584.9930 14864.7655 275.6958 -203222.5026 3149.1628 125.0916 0.0000 52218.4847 -108071.5569 300.1003 -160290.0416 -107707.4282 300.0340 29.8966 65.6076 764890.4073 21.4891 21.2764 PRESSURE: 99560 -253.124 -16.5112 113.313 30.2526 83.1009 -194.346 62.8507 -112.528 -185.192 GPRESSURE: 99560 -301.515 -63.9289 148.175 67.0286 129.673 -60.9698 -32.3533 -103.142 -114.893 PRESSAVG: 99560 35.6046 -62.5897 -58.2914 -4.66935 -70.8513 -93.4198 -64.1911 -3.18209 11.4847 GPRESSAVG: 99560 22.7302 -62.8968 -57.1029 -11.3181 -62.7167 -97.6691 -64.4305 1.98605 14.7555 TIMING: 99560 CPU: 313.538, 0.00310077/step Wall: 313.538, 0.00310077/step, 0.344909 hours remaining, 233.437500 MB of memory in use. ENERGY: 99560 4108.2408 20629.6041 14898.5369 228.1321 -203120.2372 2975.0441 122.0893 0.0000 52010.7492 -108147.8406 298.9065 -160158.5899 -107781.9160 299.7495 -118.4051 -95.5784 764936.2706 -7.9207 -8.4103 PRESSURE: 99600 -233.383 -225.66 88.2273 -197.115 -56.1424 -20.6556 20.9843 12.2774 88.3883 GPRESSURE: 99600 -103.877 -155.28 204.664 -218.83 -68.3167 -139.85 -67.4631 49.0412 72.6149 PRESSAVG: 99600 -20.608 -81.2873 94.0355 -47.3415 25.2971 -98.0143 33.6295 -41.7705 -47.2791 GPRESSAVG: 99600 -7.95343 -85.9825 100.62 -43.0283 8.98634 -101.113 35.2094 -47.4842 -44.0206 TIMING: 99600 CPU: 313.662, 0.00310566/step Wall: 313.662, 0.00310566/step, 0.345418 hours remaining, 233.437500 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: 99600 4060.2608 20645.6291 14933.1152 233.7583 -203066.1346 2846.5907 118.1682 0.0000 52101.6314 -108126.9808 299.4288 -160228.6122 -107768.0338 299.5527 -67.0456 -33.1929 765523.3183 -14.1966 -14.3292 PRESSURE: 99640 -150.051 -250.295 -14.0536 -224.847 88.6865 41.9935 -91.3419 71.9867 279.616 GPRESSURE: 99640 -142.505 -92.6914 -38.6428 -127.177 177.634 -24.9519 -105.711 -22.6823 269.178 PRESSAVG: 99640 -44.1206 -69.9084 19.0875 -36.6281 55.6644 -66.2342 -61.1036 -39.8413 39.5816 GPRESSAVG: 99640 -48.5647 -55.6506 8.40379 -44.7637 66.0996 -65.7262 -64.8602 -39.3056 34.2028 TIMING: 99640 CPU: 313.785, 0.00307524/step Wall: 313.785, 0.00307524/step, 0.342001 hours remaining, 233.437500 MB of memory in use. ENERGY: 99640 3957.5602 20486.5813 14986.7157 237.2165 -203075.1813 3027.4561 115.5246 0.0000 52121.1441 -108142.9828 299.5409 -160264.1269 -107770.3069 299.6326 72.7506 101.4360 765513.4484 17.0418 17.2459 PRESSURE: 99680 352.881 177.138 92.319 153.559 -117.519 -32.977 41.6644 -22.9427 241.245 GPRESSURE: 99680 273.652 46.2883 49.2024 151.012 20.9942 -45.5728 37.1162 92.2105 234.22 PRESSAVG: 99680 -38.3545 26.6386 27.8228 22.4669 -35.8164 -23.0238 -46.8958 1.14057 -3.84566 GPRESSAVG: 99680 -38.784 14.6202 37.1884 30.9388 -36.9264 -25.7265 -54.8846 7.24066 -4.67972 TIMING: 99680 CPU: 313.91, 0.00311925/step Wall: 313.91, 0.00311925/step, 0.346861 hours remaining, 233.437500 MB of memory in use. ENERGY: 99680 3966.2222 20658.8892 14942.7347 235.2059 -203394.9739 3187.3453 110.7097 0.0000 52069.7623 -108224.1047 299.2456 -160293.8670 -107872.6897 299.7566 158.8691 176.2890 764160.9634 -26.0055 -26.7967 PRESSURE: 99720 177.698 98.6647 87.5466 50.7895 177.179 71.1466 88.2324 22.5612 -132.836 GPRESSURE: 99720 147.869 50.5148 65.2257 -7.44831 260.131 46.5902 142.919 31.3521 -77.677 PRESSAVG: 99720 -145.283 19.6614 118.58 -25.5527 200.026 -8.83082 95.3767 -16.8054 -20.4665 GPRESSAVG: 99720 -145.636 21.838 122.289 -33.2747 197.421 -1.13252 114.234 -17.0778 -15.208 TIMING: 99720 CPU: 314.034, 0.00311216/step Wall: 314.034, 0.00311216/step, 0.346037 hours remaining, 233.437500 MB of memory in use. ENERGY: 99720 4033.4149 20460.5262 14872.8968 279.7506 -202974.0704 2914.3233 109.9164 0.0000 52072.5867 -108230.6555 299.2619 -160303.2421 -107869.3758 299.6777 74.0136 110.1076 765919.3393 11.4253 12.1924 PRESSURE: 99760 275.306 51.9014 -347.854 40.0885 -123.155 -5.10589 -335.779 -72.3523 226.907 GPRESSURE: 99760 236.457 181.088 -357.382 69.1674 13.2546 -106.72 -134.943 -100.089 186.605 PRESSAVG: 99760 70.4828 64.524 -109.474 32.9663 -21.7923 87.9412 -98.9568 15.8884 68.0382 GPRESSAVG: 99760 73.013 64.1341 -113.738 34.0949 -17.6518 80.6867 -97.3265 15.7684 60.1488 TIMING: 99760 CPU: 314.161, 0.00316684/step Wall: 314.161, 0.00316684/step, 0.352082 hours remaining, 233.437500 MB of memory in use. ENERGY: 99760 3951.6292 20538.0418 14882.7023 246.1910 -202949.7938 2650.4957 124.6895 0.0000 52305.5081 -108250.5362 300.6005 -160556.0443 -107876.6421 299.3831 126.3524 145.4387 765506.6542 38.9096 38.5033 PRESSURE: 99800 98.4988 96.5592 288.714 134.646 164.379 -3.49368 274.562 -43.8933 -323.516 GPRESSURE: 99800 90.0085 27.2488 256.881 193.875 163.93 -148.682 117.899 -47.3974 -222.731 PRESSAVG: 99800 -111.102 34.3552 47.9763 46.8771 178.203 22.8522 58.8275 -30.7161 6.67548 GPRESSAVG: 99800 -109.616 30.7218 47.7524 50.0655 174.955 23.2574 36.6501 -27.1973 11.6883 TIMING: 99800 CPU: 314.286, 0.00312675/step Wall: 314.286, 0.00312675/step, 0.34759 hours remaining, 233.437500 MB of memory in use. ENERGY: 99800 3971.8839 20560.4352 14886.3183 260.6434 -203253.5039 3104.2663 104.5248 0.0000 52322.4357 -108042.9963 300.6978 -160365.4320 -107673.6577 300.4285 -20.2128 10.4025 763778.5804 24.5920 25.6756 PRESSURE: 99840 -179.701 -71.9051 173.759 -51.2871 172.462 115.712 153.64 33.8436 -90.5371 GPRESSURE: 99840 -260.956 -206.008 277.443 39.8745 244.256 92.6949 47.7973 168.188 -8.47433 PRESSAVG: 99840 -15.7786 -48.9128 115.433 -11.6691 11.8832 28.9265 90.273 -35.8036 -34.2985 GPRESSAVG: 99840 -23.3874 -42.4017 112.344 -14.3586 16.1736 30.5152 108.359 -40.6943 -32.3672 TIMING: 99840 CPU: 314.41, 0.00311005/step Wall: 314.41, 0.00311006/step, 0.3457 hours remaining, 233.437500 MB of memory in use. ENERGY: 99840 3986.4187 20493.3908 14942.8113 272.0801 -202898.4148 2848.5423 116.7684 0.0000 52239.5430 -107998.8602 300.2214 -160238.4031 -107639.7799 299.6724 -32.5921 -8.3915 764822.4516 -12.7313 -13.1937 PRESSURE: 99880 -14.6592 -52.7792 -14.4594 -84.0051 50.9098 106.731 -10.9068 77.4165 -77.1462 GPRESSURE: 99880 70.8711 -71.901 -70.8869 -11.3305 20.0525 132.443 96.9148 -45.704 -58.1002 PRESSAVG: 99880 -87.4961 21.2084 41.9448 10.5316 19.849 67.5692 38.3848 3.62031 6.94437 GPRESSAVG: 99880 -81.077 18.8537 44.0183 17.553 14.0779 64.7731 26.5507 11.3922 8.24534 TIMING: 99880 CPU: 314.534, 0.00308222/step Wall: 314.534, 0.00308222/step, 0.342572 hours remaining, 233.437500 MB of memory in use. ENERGY: 99880 3986.8458 20517.7118 14907.6882 259.8741 -202967.0083 2907.5867 117.8703 0.0000 52239.4521 -108029.9794 300.2208 -160269.4315 -107668.8356 299.6520 -13.6319 10.9411 765166.7972 -20.2343 -19.5846 PRESSURE: 99920 298.369 -82.551 -25.8201 -185.826 -62.3344 62.0896 11.209 78.5444 184.318 GPRESSURE: 99920 240.151 -54.7096 -51.4926 -253.387 64.347 39.5606 -206.393 -43.8273 192.579 PRESSAVG: 99920 14.0759 -67.1001 -57.1992 -132.69 50.3233 33.5933 -29.3824 32.8156 30.6876 GPRESSAVG: 99920 9.87919 -63.6508 -52.6245 -139.027 55.2314 36.5862 -32.6939 14.702 29.0121 TIMING: 99920 CPU: 314.657, 0.00309133/step Wall: 314.657, 0.00309133/step, 0.34355 hours remaining, 233.437500 MB of memory in use. ENERGY: 99920 4002.1504 20561.0279 14884.9042 253.9774 -203312.0631 3283.7782 114.9481 0.0000 52141.7545 -108069.5223 299.6594 -160211.2767 -107704.8058 299.8511 140.1178 165.6924 765237.9493 31.6956 31.3742 PRESSURE: 99960 134.509 -55.5998 -79.3795 -180.293 9.47267 -103.644 -51.9915 -82.445 220.755 GPRESSURE: 99960 233.97 -48.194 -150.51 -72.3425 -38.8642 -121.756 -195.166 -53.5309 253.238 PRESSAVG: 99960 -16.8779 -24.5637 -103.695 -145.118 79.0928 -67.0288 -83.9951 -34.1488 55.5994 GPRESSAVG: 99960 -13.5844 -24.2645 -104.953 -153.715 77.5394 -70.8351 -68.7207 -29.8371 52.3437 TIMING: 99960 CPU: 314.782, 0.00310726/step Wall: 314.782, 0.00310726/step, 0.345286 hours remaining, 233.437500 MB of memory in use. ENERGY: 99960 4060.6914 20499.0356 14800.3029 236.7123 -202825.2048 3082.1386 119.1368 0.0000 52093.2991 -107933.8881 299.3809 -160027.1872 -107571.1451 299.5083 121.5790 149.4477 766041.5258 39.2714 38.7662 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100000 -43.7044 175.729 58.8025 88.2479 -123.403 -43.8335 114.206 -29.1287 -195.906 GPRESSURE: 100000 -45.4047 80.4237 23.4058 66.6757 -57.7078 -9.6719 350.029 -6.8251 -179.547 PRESSAVG: 100000 -37.1535 137.44 10.203 31.8538 25.2368 32.0014 46.2931 47.3516 -50.0319 GPRESSAVG: 100000 -34.2242 140.437 12.3086 39.8299 21.8799 34.0437 41.4736 56.765 -47.743 TIMING: 100000 CPU: 314.945, 0.00407103/step Wall: 314.945, 0.00407103/step, 0.452337 hours remaining, 233.437500 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: 100000 4004.7958 20566.1553 14906.7073 233.0964 -202641.3780 2891.7440 109.1648 0.0000 51959.8689 -107969.8455 298.6141 -159929.7144 -107602.6625 299.4651 -121.0044 -94.2199 766789.5504 -20.6495 -20.0291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 PRESSURE: 100040 80.0551 -272.702 -269.87 -345.708 -91.6246 -17.4628 -184.27 -52.0119 -224.645 GPRESSURE: 100040 131.415 -237.541 -231.926 -220.701 -31.6723 -43.2504 -168.515 -17.923 -255.858 PRESSAVG: 100040 -1.62929 26.6371 -74.4311 -51.3278 46.4373 36.5267 -8.01699 34.6942 39.7147 GPRESSAVG: 100040 -5.81413 21.1898 -74.3375 -50.4787 54.886 41.2471 -14.5583 34.9332 35.2988 TIMING: 100040 CPU: 315.072, 0.00317912/step Wall: 315.072, 0.00317912/step, 0.3532 hours remaining, 233.437500 MB of memory in use. ENERGY: 100040 4022.6828 20444.1344 14850.1870 265.7156 -202850.9506 2982.5837 112.6504 0.0000 52294.0081 -107878.9885 300.5344 -160172.9966 -107522.1587 299.4130 -78.7382 -52.0382 766544.6588 28.1742 28.1235 PRESSURE: 100080 284.44 95.5354 28.5508 56.9488 151.856 219.764 197.517 144.747 186.407 GPRESSURE: 100080 332.437 -68.348 -36.7191 70.455 174.291 269.766 85.2316 157.609 189.766 PRESSAVG: 100080 -3.76792 -65.2371 -63.3274 -120.524 -20.9564 178.106 79.542 101.017 31.9661 GPRESSAVG: 100080 -4.26292 -63.4992 -73.1471 -124.483 -23.5437 174.583 88.6986 101.288 35.0234 TIMING: 100080 CPU: 315.195, 0.00309273/step Wall: 315.195, 0.00309272/step, 0.343567 hours remaining, 233.437500 MB of memory in use. ENERGY: 100080 3921.7900 20520.6454 14839.3901 244.9054 -202759.5647 2946.0429 119.9963 0.0000 52255.3040 -107911.4907 300.3120 -160166.7948 -107543.9475 299.6807 207.5677 232.1648 766004.2956 2.4139 2.4056 PRESSURE: 100120 12.4824 -135.167 -39.7487 -155.216 -298.372 128.594 105.082 97.6507 -248.937 GPRESSURE: 100120 -1.29186 -172.841 -132.31 -57.4431 -219.418 84.3697 288.587 91.6148 -217.817 PRESSAVG: 100120 137.883 -16.7533 -111.22 -49.9241 -90.1926 154.996 55.7054 97.5835 -13.7313 GPRESSAVG: 100120 136.066 -18.4701 -108.069 -38.5151 -90.7438 153.507 52.7742 90.66 -12.0743 TIMING: 100120 CPU: 315.32, 0.00310384/step Wall: 315.32, 0.00310384/step, 0.344768 hours remaining, 233.437500 MB of memory in use. ENERGY: 100120 3959.9579 20422.2602 14916.1929 243.7774 -202383.6326 2644.5313 113.4615 0.0000 52200.1693 -107883.2821 299.9951 -160083.4513 -107516.0295 299.8415 -178.2754 -146.1758 766208.2522 11.3196 11.0828 PRESSURE: 100160 118.747 -107.586 -294.707 -176.856 -51.3911 -5.89552 -209.009 13.8494 91.9267 GPRESSURE: 100160 148.612 -85.3283 -226.028 -320.739 -42.1141 27.4263 -213.487 63.0102 139.279 PRESSAVG: 100160 1.85849 75.2622 -29.7281 38.7898 -3.53481 -35.4162 82.7126 -24.3741 -30.0123 GPRESSAVG: 100160 12.7977 71.3247 -20.7614 31.2001 -8.5536 -33.1958 84.4505 -19.0243 -35.24 TIMING: 100160 CPU: 315.444, 0.00310249/step Wall: 315.444, 0.00310249/step, 0.344583 hours remaining, 233.437500 MB of memory in use. ENERGY: 100160 3940.5374 20454.6250 14871.8096 264.9081 -203180.1259 3201.9496 115.6529 0.0000 52418.5497 -107912.0936 301.2501 -160330.6433 -107536.7784 299.4953 53.0941 81.9256 765025.3888 -10.5629 -10.3319 PRESSURE: 100200 -33.4659 48.9621 132.738 -28.4476 -80.1085 218.436 138.26 253.574 197.639 GPRESSURE: 100200 -73.8383 33.7602 162.137 -25.0846 28.9936 216.932 234.487 159.135 209.314 PRESSAVG: 100200 18.7404 21.8743 -73.6719 -53.178 -37.9419 -17.6938 -27.561 20.3113 -7.35864 GPRESSAVG: 100200 9.14641 30.6823 -79.2457 -58.5105 -31.2462 -11.7544 -29.4242 18.024 -5.41069 TIMING: 100200 CPU: 315.568, 0.00310665/step Wall: 315.568, 0.00310665/step, 0.345011 hours remaining, 233.437500 MB of memory in use. ENERGY: 100200 4071.7157 20407.5407 14812.8989 270.8448 -202780.9743 2969.2849 118.1462 0.0000 52134.3630 -107996.1801 299.6169 -160130.5431 -107618.7066 299.8664 28.0215 54.8230 766026.0042 -8.8534 -9.1702 PRESSURE: 100240 405.263 -65.9865 -217.984 -134.726 433.933 -144.475 -232.441 -125.053 103.684 GPRESSURE: 100240 436.647 41.1023 -167.058 25.0208 400.446 -101.3 -163.612 -291.727 178.982 PRESSAVG: 100240 19.6846 9.29562 75.9223 -65.9714 -13.161 -38.9319 60.9658 -20.1777 4.62692 GPRESSAVG: 100240 28.4855 1.73148 77.5327 -59.8479 -17.8833 -36.8723 52.2001 -34.6704 2.67166 TIMING: 100240 CPU: 315.692, 0.00311033/step Wall: 315.692, 0.00311033/step, 0.345385 hours remaining, 233.437500 MB of memory in use. ENERGY: 100240 3952.7985 20660.7609 14889.1927 254.9796 -202804.1024 2934.8250 118.4588 0.0000 51996.8865 -107996.2004 298.8268 -159993.0869 -107637.5263 299.4874 314.2933 338.6913 764932.4757 3.7169 4.4246 PRESSURE: 100280 -220.105 -48.0008 -24.1484 -64.617 -49.9007 248.722 -52.6615 252.067 -57.5878 GPRESSURE: 100280 -195.741 -133.777 -19.7002 -102.754 1.53945 188.301 -27.1317 233.539 -61.5351 PRESSAVG: 100280 -55.3803 62.3359 40.1601 18.6394 -31.2617 38.9286 29.7954 49.7412 -12.2569 GPRESSAVG: 100280 -66.0138 65.1324 28.9151 18.0766 -25.9182 26.6566 42.9481 62.1898 -9.24185 TIMING: 100280 CPU: 315.816, 0.0031031/step Wall: 315.816, 0.0031031/step, 0.344548 hours remaining, 233.437500 MB of memory in use. ENERGY: 100280 4096.5234 20289.2009 14864.5063 250.3280 -202397.5949 2754.2566 107.7465 0.0000 51986.1639 -108048.8694 298.7652 -160035.0333 -107680.9304 299.3808 -109.1978 -85.2455 765513.2219 -32.9663 -33.7246 LDB: ============= START OF LOAD BALANCING ============== 329.012 LDB: ============== END OF LOAD BALANCING =============== 329.012 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 329.013 PRESSURE: 100320 29.4255 -50.2076 -300.742 9.73621 -71.2694 -139.893 -329.036 -156.848 -186.015 GPRESSURE: 100320 21.4036 24.778 -303.481 47.8277 -63.6555 -51.9093 -229.182 -39.9596 -82.7798 PRESSAVG: 100320 -20.5571 -6.08811 7.97544 18.4858 13.2536 31.0344 -23.8736 19.9518 -60.3071 GPRESSAVG: 100320 -13.7918 -8.53517 17.5818 20.5503 5.69182 30.426 -33.0586 25.6964 -58.9547 TIMING: 100320 CPU: 315.942, 0.00315004/step Wall: 315.942, 0.00315004/step, 0.349724 hours remaining, 233.312500 MB of memory in use. ENERGY: 100320 3955.4064 20646.5079 14840.8958 247.2164 -202640.7040 2923.2805 121.1716 0.0000 51899.5647 -108006.6606 298.2675 -159906.2253 -107643.6008 299.5859 -75.9530 -41.6772 765773.4493 -22.5369 -22.3515 PRESSURE: 100360 -140.076 -43.1116 283.966 54.9154 -146.279 406.134 286.467 398.315 329.858 GPRESSURE: 100360 -103.154 -160.163 313.115 43.9981 -73.5482 366.414 153.761 222.466 306.151 PRESSAVG: 100360 1.84951 -30.6421 18.1902 45.1716 115.615 -20.8445 -9.58076 -12.1035 23.7331 GPRESSAVG: 100360 -2.85005 -37.1624 21.2525 51.8552 117.893 -16.5986 -4.39962 -15.4578 25.1051 TIMING: 100360 CPU: 316.067, 0.0031038/step Wall: 316.067, 0.0031038/step, 0.344556 hours remaining, 233.312500 MB of memory in use. ENERGY: 100360 4037.0958 20587.1358 14872.8861 258.1859 -203127.6327 3110.6705 119.1067 0.0000 52206.1944 -107936.3574 300.0297 -160142.5518 -107568.4860 299.4947 14.5009 43.1497 763730.9161 47.0660 46.7160 LDB: ============= START OF LOAD BALANCING ============== 329.325 LDB: Largest compute 6987 load 0.031767 is 16.3% of average load 0.195256 LDB: Average compute 0.004390 is 2.2% of average load 0.195256 LDB: TIME 329.328 LOAD: AVG 0.195256 MAX 0.216095 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.312 MB LDB: TIME 329.328 LOAD: AVG 0.195256 MAX 0.216095 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.312 MB LDB: TIME 329.328 LOAD: AVG 0.195256 MAX 0.216095 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.312 MB LDB: ============== END OF LOAD BALANCING =============== 329.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 329.335 PRESSURE: 100400 -70.0282 60.9621 -75.422 130.644 -492.566 -84.5762 -10.8653 -181.522 -113.189 GPRESSURE: 100400 -7.48467 68.64 -81.2749 154.114 -460.159 -122.512 72.7932 -223.612 -122.91 PRESSAVG: 100400 144.762 -187.225 6.23796 -100.732 -28.3541 -29.5668 46.9763 -73.7027 12.5074 GPRESSAVG: 100400 145.288 -184.736 0.389098 -106.694 -25.5825 -35.3735 47.3764 -74.9549 10.9006 TIMING: 100400 CPU: 316.202, 0.00338816/step Wall: 316.202, 0.00338816/step, 0.376086 hours remaining, 234.855469 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: 100400 4083.3527 20519.6688 14896.6854 258.9226 -202812.6436 2964.1820 127.3234 0.0000 52025.6196 -107936.8891 298.9920 -159962.5087 -107577.5752 299.6901 -225.2611 -196.8511 765080.3059 42.9716 43.5355 PRESSURE: 100440 -39.3198 -161.345 -87.6528 -157.271 -212.045 127.716 -32.1465 53.2203 -306.774 GPRESSURE: 100440 -9.13381 -142.072 -109.059 -212.788 -191.067 160.171 25.9353 51.1657 -264.232 PRESSAVG: 100440 93.7205 -47.0343 -87.6539 -8.3821 -56.647 52.3693 -32.0665 -51.3752 34.8197 GPRESSAVG: 100440 95.8515 -39.5108 -92.1657 -3.82036 -59.4994 55.0613 -26.1383 -47.0093 35.7494 TIMING: 100440 CPU: 316.328, 0.00315582/step Wall: 316.328, 0.00315582/step, 0.350261 hours remaining, 234.855469 MB of memory in use. ENERGY: 100440 4030.9424 20436.3434 14980.3265 249.5881 -203017.1684 3011.2967 121.5573 0.0000 52235.8810 -107951.2329 300.2003 -160187.1140 -107596.8777 300.1479 -186.0462 -154.8109 764940.1156 23.9644 24.0338 PRESSURE: 100480 -115.226 61.1468 36.897 41.2051 45.5882 -121.737 35.909 -87.8362 446.082 GPRESSURE: 100480 32.7279 87.2584 -73.7454 40.1733 12.3582 -140.64 63.3519 -154.283 426.233 PRESSAVG: 100480 -45.7869 -10.7528 10.7161 -24.6055 -62.527 -90.2119 55.7328 -105.388 77.6053 GPRESSAVG: 100480 -48.51 -14.9426 22.0023 -26.6426 -59.277 -95.1441 48.8001 -111.344 78.0688 TIMING: 100480 CPU: 316.453, 0.00312092/step Wall: 316.453, 0.00312092/step, 0.346352 hours remaining, 234.855469 MB of memory in use. ENERGY: 100480 3911.5445 20525.5051 14912.0832 244.4049 -202749.7219 2851.0042 119.2791 0.0000 52110.8763 -108075.0245 299.4819 -160185.9008 -107718.0578 299.5716 125.4815 157.1062 764778.5352 -10.2362 -9.9061 PRESSURE: 100520 2.90681 163.583 113.204 136.822 -300.083 62.6311 94.1213 139.755 -360.357 GPRESSURE: 100520 26.3589 48.3319 83.9994 141.97 -188.469 145.087 198.836 -46.262 -405.021 PRESSAVG: 100520 -21.6211 79.1796 29.6365 59.3229 38.2517 -133.739 4.85858 -77.3077 -78.756 GPRESSAVG: 100520 -20.4251 81.1603 22.5883 52.0584 37.6576 -123.936 19.1343 -81.333 -79.5451 TIMING: 100520 CPU: 316.578, 0.00312353/step Wall: 316.578, 0.00312353/step, 0.346608 hours remaining, 234.855469 MB of memory in use. ENERGY: 100520 4065.0552 20580.2830 14947.9401 235.9335 -202338.1225 2591.0989 117.5414 0.0000 51878.2802 -107921.9904 298.1452 -159800.2705 -107578.7143 299.3966 -219.1779 -189.0437 765953.2943 -20.7085 -20.7709 PRESSURE: 100560 -261.806 -78.9106 71.3441 -116.965 -220.555 -102.598 39.0436 -31.8918 -366.982 GPRESSURE: 100560 -169.924 -245.805 -9.03524 36.1734 -315.335 -95.7915 66.5914 28.9121 -301.864 PRESSAVG: 100560 -58.5902 10.102 69.1366 -32.323 58.2045 -23.8743 46.6746 71.2192 -4.79385 GPRESSAVG: 100560 -55.4447 9.86372 66.5374 -24.4374 55.2784 -30.6165 29.1648 84.1149 -5.65446 TIMING: 100560 CPU: 316.702, 0.00310368/step Wall: 316.702, 0.00310367/step, 0.344369 hours remaining, 234.855469 MB of memory in use. ENERGY: 100560 4050.4967 20586.6334 14913.1763 254.6156 -202284.9029 2521.4307 126.1836 0.0000 52022.6525 -107809.7142 298.9749 -159832.3666 -107457.5583 299.8824 -283.1143 -262.3743 765692.1246 -1.7265 -1.9403 PRESSURE: 100600 -430.094 -82.2572 208.717 -131 -388.815 -29.2474 191.629 -41.644 -274.375 GPRESSURE: 100600 -379.113 -91.0545 261.868 -109.296 -271.303 -64.7909 91.1885 -13.6937 -367.503 PRESSAVG: 100600 4.0221 -65.6222 155.476 -111.085 45.2202 2.6724 127.617 25.2069 -27.5598 GPRESSAVG: 100600 8.60058 -65.8066 169.408 -116.906 43.9916 -0.268765 133.206 19.0046 -29.6192 TIMING: 100600 CPU: 316.827, 0.00310776/step Wall: 316.827, 0.00310777/step, 0.34479 hours remaining, 234.855469 MB of memory in use. ENERGY: 100600 3983.8852 20470.7481 14948.6845 259.2762 -202649.5048 2736.2325 120.9645 0.0000 52298.6100 -107831.1037 300.5608 -160129.7137 -107465.7144 299.7181 -364.4280 -339.3065 765958.9244 7.2275 7.6576 PRESSURE: 100640 -286.674 -140.137 -146.041 -186.135 378.836 128.651 -95.8486 103.641 201.47 GPRESSURE: 100640 -342.275 31.1035 -189.997 -223.259 374.304 82.4028 -149.278 42.8217 340.664 PRESSAVG: 100640 -128.951 -39.6995 -52.5911 -85.787 236.85 -11.3615 -30.1783 -34.7094 49.8116 GPRESSAVG: 100640 -140.097 -39.3398 -65.9298 -82.3145 243.378 -4.55955 -22.8223 -40.0685 53.6384 TIMING: 100640 CPU: 316.951, 0.00310788/step Wall: 316.951, 0.00310788/step, 0.344767 hours remaining, 234.855469 MB of memory in use. ENERGY: 100640 3954.0457 20508.1585 14888.1273 259.0130 -202505.3157 2662.9825 127.6600 0.0000 52238.0973 -107867.2314 300.2131 -160105.3287 -107510.9311 300.1467 97.8773 124.2310 765542.1477 52.5701 52.3063 PRESSURE: 100680 -21.4146 182.098 -42.0675 155.51 -187.85 34.3587 20.2011 -7.29838 152.053 GPRESSURE: 100680 2.31161 68.4329 6.93343 159.854 -101.714 8.74014 76.5091 109.584 124.535 PRESSAVG: 100680 -112.287 -50.0952 -39.9085 -77.8259 47.7219 62.0995 -7.57859 29.5939 -12.1266 GPRESSAVG: 100680 -107.142 -54.9309 -37.5619 -85.0017 40.5391 62.3689 -9.96754 31.0815 -10.8087 TIMING: 100680 CPU: 317.075, 0.00310975/step Wall: 317.075, 0.00310975/step, 0.34494 hours remaining, 234.855469 MB of memory in use. ENERGY: 100680 3957.0416 20580.1517 14845.5683 247.6240 -202449.2579 2745.2898 132.2887 0.0000 52087.9897 -107853.3042 299.3504 -159941.2939 -107481.3406 299.6038 -19.0704 8.3774 765302.7599 -25.5638 -25.8039 PRESSURE: 100720 121.051 246.326 -149.154 203.52 28.5054 43.201 -71.0251 -12.0876 44.1237 GPRESSURE: 100720 99.8933 238.842 -206.263 204.425 27.595 179.301 -83.5344 -52.4317 125.22 PRESSAVG: 100720 -72.4327 12.6472 -56.2364 -26.0759 55.0538 65.9243 23.9252 22.5291 -20.8762 GPRESSAVG: 100720 -75.3377 18.1495 -48.6767 -24.7653 56.9625 74.2213 16.4583 30.7192 -20.1244 TIMING: 100720 CPU: 317.199, 0.00310401/step Wall: 317.199, 0.00310401/step, 0.344269 hours remaining, 234.855469 MB of memory in use. ENERGY: 100720 4007.9481 20684.5842 14904.7475 233.7732 -202755.1633 2726.1735 122.6176 0.0000 52202.9490 -107872.3704 300.0111 -160075.3194 -107508.7446 300.2871 64.5599 84.2360 764547.9702 -12.7517 -12.8332 PRESSURE: 100760 349.951 302.384 -128.27 244.645 327.302 48.5852 -77.9903 -32.3079 276.168 GPRESSURE: 100760 394.047 278.309 -95.8984 217.386 372.987 63.9641 -75.3163 54.0999 270.653 PRESSAVG: 100760 -51.1445 29.7583 -23.8854 -15.6312 206.889 137.257 44.4191 75.9234 9.68985 GPRESSAVG: 100760 -46.7373 25.7532 -25.9031 -10.3732 204.486 130.599 48.759 62.2503 7.08446 TIMING: 100760 CPU: 317.324, 0.00310883/step Wall: 317.324, 0.00310883/step, 0.344769 hours remaining, 234.855469 MB of memory in use. ENERGY: 100760 4025.3489 20498.3620 14927.7393 249.4185 -202848.8095 3078.3904 110.5147 0.0000 52146.4279 -107812.6079 299.6862 -159959.0358 -107451.7146 300.1165 317.8067 345.8957 764280.2619 55.1449 54.9445 PRESSURE: 100800 276.983 112.041 -203.169 36.4517 -0.910358 183.535 -122.185 70.0205 -510.412 GPRESSURE: 100800 277.05 189.649 -222.841 9.62739 28.194 248.118 -177.01 -42.8706 -464.191 PRESSAVG: 100800 10.6136 29.7964 -48.144 -44.5997 24.7122 12.2196 12.3675 -91.1216 11.9177 GPRESSAVG: 100800 7.64769 26.7041 -51.3151 -33.925 26.7133 7.43786 8.78352 -79.1032 12.0027 TIMING: 100800 CPU: 317.448, 0.00311425/step Wall: 317.448, 0.00311425/step, 0.345335 hours remaining, 234.855469 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: 100800 3984.8700 20556.8173 14831.8835 259.4012 -202727.7257 2881.9362 113.7497 0.0000 52228.4254 -107870.6424 300.1575 -160099.0678 -107513.4599 300.1810 -78.1129 -52.9824 765409.7266 15.7478 15.4546 PRESSURE: 100840 -125.174 -231.68 -143.408 -277.417 -274.64 225.046 -50.731 179.665 96.5547 GPRESSURE: 100840 -53.2155 -225.816 -52.3618 -243.254 -252.977 203.415 -14.2595 162.414 91.2401 PRESSAVG: 100840 -23.5084 93.8108 -95.2765 38.6175 -38.1906 147.935 2.48166 72.0583 -102.959 GPRESSAVG: 100840 -18.6915 96.9495 -101.099 31.6992 -36.4296 153.103 4.64854 62.4853 -110.072 TIMING: 100840 CPU: 317.573, 0.00312673/step Wall: 317.573, 0.00312673/step, 0.346685 hours remaining, 234.855469 MB of memory in use. ENERGY: 100840 4030.6374 20596.6477 14918.0386 253.4780 -202716.3985 2880.0153 117.1055 0.0000 52103.5954 -107816.8806 299.4401 -159920.4760 -107455.8471 300.2602 -101.0865 -71.6506 765799.6132 -54.8861 -55.0642 PRESSURE: 100880 57.2195 115.079 -71.9933 101.431 -180.575 -5.24115 18.1422 20.191 -97.9317 GPRESSURE: 100880 34.7697 51.622 -74.0263 -28.5898 -159.492 84.964 116.456 29.6123 -18.1075 PRESSAVG: 100880 -57.9686 -1.63717 -143.914 -36.1316 -34.023 85.6522 -57.6082 75.659 -7.45242 GPRESSAVG: 100880 -70.0559 -3.20337 -134.128 -45.1113 -29.3111 76.7032 -62.735 83.0419 -0.295622 TIMING: 100880 CPU: 317.699, 0.00313136/step Wall: 317.699, 0.00313136/step, 0.347163 hours remaining, 234.855469 MB of memory in use. ENERGY: 100880 4037.4370 20455.1142 14832.1527 246.6156 -202694.4949 2901.5183 125.7103 0.0000 52253.7975 -107842.1493 300.3033 -160095.9468 -107478.8569 300.0976 -73.7624 -47.6100 766186.2374 -33.1480 -33.2208 PRESSURE: 100920 0.119337 -334.373 46.3646 -346.656 -103.26 139.319 131.931 206.296 262.155 GPRESSURE: 100920 55.0385 -203.104 140.757 -246.039 -55.2161 110.374 0.206647 128.435 244.757 PRESSAVG: 100920 -7.30235 34.8165 -2.93845 29.3738 46.9182 -26.1925 80.7323 26.3743 -93.1686 GPRESSAVG: 100920 -3.50507 42.9604 -6.86843 38.9737 44.3215 -19.6152 91.7792 26.2163 -92.118 TIMING: 100920 CPU: 317.823, 0.00310901/step Wall: 317.823, 0.00310901/step, 0.344651 hours remaining, 234.855469 MB of memory in use. ENERGY: 100920 3999.0419 20439.2771 14825.7421 241.2002 -202440.4575 2914.3063 128.3619 0.0000 52033.5003 -107859.0278 299.0372 -159892.5281 -107501.1521 298.6510 53.0048 81.5265 766373.1453 -17.8509 -17.1005 PRESSURE: 100960 50.0506 95.2424 -47.6226 110.111 -236.665 -135.991 -10.0769 12.4202 410.691 GPRESSURE: 100960 74.3118 0.21498 -14.7881 43.7249 -230.957 -192.866 -101.208 -8.62938 441.869 PRESSAVG: 100960 159.094 -95.8439 4.97755 -97.8186 -87.3615 -61.2815 75.5529 46.9893 11.8091 GPRESSAVG: 100960 163.144 -106.579 4.88256 -108.922 -88.5882 -68.6453 63.9416 48.6574 7.88583 TIMING: 100960 CPU: 317.948, 0.00312382/step Wall: 317.948, 0.00312382/step, 0.346258 hours remaining, 234.855469 MB of memory in use. ENERGY: 100960 3915.9712 20462.3621 14856.8190 254.7255 -202720.4029 3072.1728 104.3688 0.0000 52215.8638 -107838.1197 300.0853 -160053.9835 -107482.6189 299.3577 74.6924 95.0748 765968.6407 27.8471 27.4806 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: 101000 -227.128 -108.413 -164.928 -69.2524 -181.854 18.1099 -208.845 189.204 -365.224 GPRESSURE: 101000 -193.504 3.57892 -113.714 -145.855 -185.189 -7.89399 -120.431 184.638 -299.743 PRESSAVG: 101000 53.1948 -47.3536 15.3573 -9.87881 -10.2586 -68.925 1.11634 103.223 43.271 GPRESSAVG: 101000 51.7232 -45.9689 15.989 -1.84024 -10.7059 -61.4801 1.21576 106.785 44.7109 TIMING: 101000 CPU: 318.094, 0.00364732/step Wall: 318.094, 0.00364733/step, 0.404245 hours remaining, 234.855469 MB of memory in use. ENERGY: 101000 4075.5835 20403.7189 14889.2553 241.3902 -202509.3897 2887.0489 109.7294 0.0000 52091.8831 -107810.7804 299.3728 -159902.6635 -107447.0498 299.4310 -258.0688 -226.1452 767063.5492 28.7357 28.5761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 PRESSURE: 101040 -50.4051 26.2063 -236.743 37.4453 -82.6722 -232.221 -253.006 -120.656 40.3669 GPRESSURE: 101040 -1.59286 48.11 -285.553 -37.7291 -129.139 -223.13 -168.746 -198.623 109.08 PRESSAVG: 101040 41.1502 -44.5123 -60.6421 -16.9009 36.78 -37.2267 -99.569 105.083 -10.2869 GPRESSAVG: 101040 41.6458 -39.9268 -60.0599 -24.2469 35.0661 -45.5342 -95.0226 90.9434 -9.90772 TIMING: 101040 CPU: 318.222, 0.00319379/step Wall: 318.222, 0.00319379/step, 0.353943 hours remaining, 234.855469 MB of memory in use. ENERGY: 101040 4017.2944 20620.9651 14880.0171 244.1201 -202635.9120 2948.6752 111.6598 0.0000 51954.9255 -107858.2548 298.5857 -159813.1803 -107483.9219 299.6837 -30.9035 -7.2173 766896.3367 22.5478 22.2681 PRESSURE: 101080 48.4002 -171.677 32.5416 -197.774 -64.0439 57.0439 61.1681 176.874 175.06 GPRESSURE: 101080 23.507 -35.7088 53.115 -203.082 20.2941 132.091 -59.4289 142.291 215.572 PRESSAVG: 101080 110.688 -94.9079 -108.876 -100.27 24.4449 -106.569 -98.3302 18.2861 -36.7192 GPRESSAVG: 101080 105.39 -97.2912 -112.101 -93.6102 28.9831 -95.2295 -96.0956 22.5954 -33.0207 TIMING: 101080 CPU: 318.347, 0.00313495/step Wall: 318.347, 0.00313495/step, 0.347388 hours remaining, 234.855469 MB of memory in use. ENERGY: 101080 3995.6696 20550.9121 14827.9268 245.7742 -202518.4728 2902.2691 127.1445 0.0000 52198.2939 -107670.4826 299.9843 -159868.7765 -107310.0939 299.9415 53.1389 86.4576 766581.5418 32.8044 33.7843 PRESSURE: 101120 267.636 9.33245 28.5018 -51.0787 352.821 -311.421 80.8353 -191.598 515.431 GPRESSURE: 101120 201.281 88.0169 34.3948 -212.581 413.043 -356.324 115.77 -129.294 582.462 PRESSAVG: 101120 -147.305 -30.9676 -25.3433 -79.5416 92.3559 -95.7898 24.4032 17.6895 37.3359 GPRESSAVG: 101120 -145.98 -25.1054 -17.7657 -83.8845 89.9363 -101.728 27.1912 21.469 38.1841 TIMING: 101120 CPU: 318.472, 0.00311395/step Wall: 318.472, 0.00311394/step, 0.345024 hours remaining, 234.855469 MB of memory in use. ENERGY: 101120 4013.2227 20545.2085 14897.0191 247.2913 -203024.4013 3259.2234 115.6338 0.0000 52166.6491 -107780.1534 299.8024 -159946.8025 -107412.1671 299.9466 378.6294 398.9286 765556.3125 -5.8711 -5.9531 PRESSURE: 101160 162.85 -176.991 -219.091 -259.735 -9.46142 113.046 -179.026 128.083 -20.5793 GPRESSURE: 101160 169.568 -136.1 -238.551 -266.686 37.1042 210.006 -119.186 19.6814 25.1988 PRESSAVG: 101160 -75.3737 37.6424 -18.2982 -38.1209 -131.835 -140.9 15.0278 -71.6184 -4.34871 GPRESSAVG: 101160 -70.0294 39.9799 -27.8213 -42.8327 -135.939 -135.452 9.83652 -65.2304 -6.39408 TIMING: 101160 CPU: 318.595, 0.00309599/step Wall: 318.595, 0.003096/step, 0.343002 hours remaining, 234.855469 MB of memory in use. ENERGY: 101160 4088.1391 20453.9701 14852.4067 252.0618 -202430.8739 2944.6765 109.1216 0.0000 51867.0560 -107863.4421 298.0807 -159730.4982 -107505.3116 299.4955 44.2699 77.2903 766711.3762 -70.5190 -70.7875 PRESSURE: 101200 19.3695 23.5216 182.35 -49.4673 118.579 -377.338 263.187 -420.603 -237.607 GPRESSURE: 101200 -68.1484 56.0454 211.509 -108.12 196.128 -365.391 74.1281 -436.772 -141.493 PRESSAVG: 101200 35.7691 -19.4934 -7.18117 -99.1899 44.8714 -35.9499 56.4611 -49.4711 1.92873 GPRESSAVG: 101200 37.2545 -22.5532 -2.07407 -86.748 46.9323 -41.7705 58.3728 -54.0892 -0.874019 TIMING: 101200 CPU: 318.719, 0.00308435/step Wall: 318.719, 0.00308435/step, 0.341678 hours remaining, 234.855469 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: 101200 3993.5239 20408.1058 14929.7332 253.5138 -202582.8844 2831.7620 116.8680 0.0000 52248.7466 -107800.6312 300.2743 -160049.3778 -107437.2184 299.3181 -33.2195 -4.5045 767210.1453 27.5231 27.7709 PRESSURE: 101240 -133.641 -63.3655 43.0477 -136.289 -111.357 145.976 60.3345 72.677 -95.2342 GPRESSURE: 101240 -172.693 45.4945 -40.8294 -204.116 -106.572 112.189 42.9328 117.519 16.1858 PRESSAVG: 101240 -55.7011 60.7447 45.4861 -14.7236 -19.0902 58.1599 99.2173 -13.3397 38.7596 GPRESSAVG: 101240 -61.0427 71.372 41.4801 -27.2789 -17.294 65.4229 98.1958 -19.1052 39.4749 TIMING: 101240 CPU: 318.843, 0.00309793/step Wall: 318.843, 0.00309792/step, 0.343147 hours remaining, 234.855469 MB of memory in use. ENERGY: 101240 3954.8954 20548.5502 14905.3636 265.5497 -202647.0521 3048.2364 109.5436 0.0000 51972.1916 -107842.7216 298.6849 -159814.9132 -107496.1490 299.1359 -113.4106 -87.6929 767808.6639 -12.0106 -12.9539 PRESSURE: 101280 -369.879 -85.5211 121.866 -96.8747 -220.245 -86.7724 82.6003 -127.184 -355.883 GPRESSURE: 101280 -296.16 -70.9631 178.456 -112.836 -154.367 -36.7311 118.597 -112.366 -396.351 PRESSAVG: 101280 63.8446 51.5119 31.9332 16.3218 -33.1245 26.2004 16.6613 -29.0719 -47.3895 GPRESSAVG: 101280 70.9011 47.201 35.4586 20.3212 -30.9213 23.9129 18.8978 -16.9268 -54.3989 TIMING: 101280 CPU: 318.966, 0.00308569/step Wall: 318.966, 0.00308569/step, 0.341757 hours remaining, 234.855469 MB of memory in use. ENERGY: 101280 4007.3560 20398.2072 14936.3564 262.8087 -202442.0873 2761.5449 115.2073 0.0000 52099.2281 -107861.3786 299.4150 -159960.6067 -107502.6592 299.5588 -315.3358 -282.2927 768045.3789 -5.5564 -4.8064 PRESSURE: 101320 200.036 174.994 10.0478 203.925 -201.25 44.8283 -91.2418 17.3914 -140.37 GPRESSURE: 101320 195.569 165.675 -13.3313 194.613 -99.3617 11.8008 -55.1984 -16.7053 -168.827 PRESSAVG: 101320 22.8795 26.406 85.6491 34.8481 48.8139 10.6689 11.8283 -34.2245 -72.2584 GPRESSAVG: 101320 18.3369 11.9366 84.6484 40.4139 45.4425 11.2204 12.5266 -42.6593 -64.4939 TIMING: 101320 CPU: 319.089, 0.00307425/step Wall: 319.089, 0.00307425/step, 0.340456 hours remaining, 234.855469 MB of memory in use. ENERGY: 101320 4008.2410 20374.1592 14889.1039 249.4185 -202399.5194 2846.9133 109.6147 0.0000 52086.9169 -107835.1519 299.3442 -159922.0688 -107464.2485 299.3463 -47.1946 -24.2065 766396.2671 -0.1883 -0.2382 PRESSURE: 101360 -233.428 -75.6975 165.914 -21.9549 136.142 -162.391 107.988 -150.4 152.819 GPRESSURE: 101360 -186.437 3.35947 125.712 54.5542 203.88 -52.5739 113.822 -204.513 132.587 PRESSAVG: 101360 -31.7245 -9.24311 114.695 38.3169 98.3232 -9.66051 32.0159 -11.526 22.2444 GPRESSAVG: 101360 -31.5104 -6.56934 111.593 41.9521 101.37 -6.62009 31.5251 -16.9491 20.2616 TIMING: 101360 CPU: 319.212, 0.00307029/step Wall: 319.212, 0.00307028/step, 0.339983 hours remaining, 234.855469 MB of memory in use. ENERGY: 101360 3929.5080 20573.7338 14809.0631 250.8278 -202734.3836 2988.8196 114.6332 0.0000 52237.9219 -107829.8763 300.2121 -160067.7982 -107473.8451 299.4300 18.5110 50.0099 765395.3049 29.6144 30.0405 PRESSURE: 101400 194.605 52.8512 -181.49 41.6974 161.426 -74.4752 -121.454 -11.2697 -174.782 GPRESSURE: 101400 137.19 218.336 -102.292 -40.6933 192.017 -65.989 -70.1351 -76.5821 -72.734 PRESSAVG: 101400 -37.4588 10.0705 -8.12274 33.8617 112.632 -139.11 -12.5742 -103.559 -46.0242 GPRESSAVG: 101400 -39.0973 8.04911 -2.23099 27.1545 104.64 -143.121 -19.0926 -106.396 -37.3197 TIMING: 101400 CPU: 319.335, 0.00308433/step Wall: 319.335, 0.00308434/step, 0.341505 hours remaining, 234.855469 MB of memory in use. ENERGY: 101400 3899.4062 20464.1850 14839.4264 251.5515 -202485.1931 2949.1764 122.1034 0.0000 52136.5877 -107822.7565 299.6297 -159959.3442 -107456.6105 299.7418 60.4162 85.4909 765441.8717 9.7164 9.4077 PRESSURE: 101440 -391.821 39.6372 -31.8004 0.972732 -17.9657 -46.3411 88.1546 -25.2559 246.432 GPRESSURE: 101440 -323.82 23.5901 -61.6786 -60.5708 -11.974 143.151 100.294 -29.1172 249.085 PRESSAVG: 101440 -60.9251 63.4387 -3.55875 28.6117 161.448 -165.034 90.015 -113.118 -56.955 GPRESSAVG: 101440 -56.2828 74.7805 -7.95521 27.3796 164.579 -159.006 93.8215 -99.0196 -64.2929 TIMING: 101440 CPU: 319.459, 0.00309681/step Wall: 319.459, 0.00309681/step, 0.342851 hours remaining, 234.855469 MB of memory in use. ENERGY: 101440 3977.4059 20478.9261 14919.5214 247.1665 -202546.6759 2935.6717 123.4495 0.0000 52008.9112 -107855.6235 298.8959 -159864.5347 -107488.7029 298.9794 -54.4515 -28.9030 764731.2977 14.5227 14.6677 PRESSURE: 101480 -171.853 138.892 -88.7528 102.592 -409.938 -12.1748 49.841 -97.6104 -625.597 GPRESSURE: 101480 -234.428 -50.015 -88.2218 11.3701 -311.998 -103.28 92.7179 -162.974 -584.503 PRESSAVG: 101480 -136.043 -8.56391 -52.2102 -44.9284 41.0529 58.0797 82.3423 23.7984 14.7893 GPRESSAVG: 101480 -138.759 -25.8082 -51.4012 -37.0638 44.1806 55.1859 77.0611 20.5721 14.2769 TIMING: 101480 CPU: 319.583, 0.00310669/step Wall: 319.583, 0.00310668/step, 0.34391 hours remaining, 234.855469 MB of memory in use. ENERGY: 101480 4006.2386 20542.8097 14925.7868 262.2379 -202544.6761 2511.0055 126.3761 0.0000 52341.0001 -107829.2213 300.8044 -160170.2214 -107470.1003 299.7900 -402.4627 -376.9765 765282.8440 -26.7335 -26.7671 PRESSURE: 101520 -87.6859 -32.5099 -16.6418 -83.5459 407.081 -237.639 89.2583 -303.737 32.2678 GPRESSURE: 101520 -43.8361 98.1735 -115.088 -25.3774 472.722 -163.875 94.2534 -206.608 6.62945 PRESSAVG: 101520 -78.386 56.7589 -77.3915 11.1747 75.1914 24.0267 48.5683 -67.7737 49.9482 GPRESSAVG: 101520 -80.3738 61.806 -72.782 17.7813 80.3667 31.8618 53.1079 -79.0141 46.7504 TIMING: 101520 CPU: 319.707, 0.00308903/step Wall: 319.707, 0.00308904/step, 0.341922 hours remaining, 234.855469 MB of memory in use. ENERGY: 101520 4009.5142 20557.8795 14919.0794 263.0357 -202836.9842 3058.2975 120.4044 0.0000 52155.7431 -107753.0303 299.7398 -159908.7734 -107402.4296 299.6499 117.2211 145.1719 764779.3289 15.5845 15.5811 PRESSURE: 101560 -87.4859 144.593 -36.9249 82.399 363.676 88.3413 24.6628 19.656 -105.58 GPRESSURE: 101560 -121.887 97.877 -3.50457 -92.6596 423.637 58.4497 78.0759 -23.1751 -50.2669 PRESSAVG: 101560 -88.6763 -40.1709 -66.3267 -101.395 206.791 26.9546 19.4279 -34.8966 -55.6727 GPRESSAVG: 101560 -90.8846 -42.189 -73.2247 -119.682 202.669 12.8279 23.8697 -29.2245 -48.9209 TIMING: 101560 CPU: 319.83, 0.00307135/step Wall: 319.83, 0.00307135/step, 0.33993 hours remaining, 234.855469 MB of memory in use. ENERGY: 101560 4026.7825 20529.5170 14870.7378 240.5391 -202364.3648 2851.1818 108.0137 0.0000 51995.6026 -107741.9902 298.8194 -159737.5929 -107386.0450 299.7343 56.8701 83.8278 765076.3702 20.8140 20.9546 PRESSURE: 101600 -125.973 -35.4741 -17.7941 -90.2897 65.5573 -172.436 -39.3174 -239.113 -26.8789 GPRESSURE: 101600 -53.4635 -4.74265 -64.2809 -4.94584 109.268 -161.877 27.3195 -258.183 -57.2242 PRESSAVG: 101600 49.7738 36.9983 -33.5121 -17.3347 89.828 -99.6605 -4.2871 -158.493 -24.3139 GPRESSAVG: 101600 54.6242 39.1078 -26.1399 -6.82524 85.0106 -89.1104 -16.0105 -149.435 -26.7917 TIMING: 101600 CPU: 319.954, 0.00309678/step Wall: 319.954, 0.00309679/step, 0.342711 hours remaining, 234.855469 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: 101600 3989.0543 20543.4034 14889.3774 263.6591 -202438.9800 2636.6646 117.1074 0.0000 52222.4626 -107777.2511 300.1232 -159999.7137 -107415.5802 299.6268 -29.0983 -0.4733 766374.5194 38.4293 37.6144 PRESSURE: 101640 -170.187 168.662 50.328 145.203 -230.488 -35.7242 -30.3506 -32.2741 270.532 GPRESSURE: 101640 -188.245 98.9131 -63.5767 -21.0082 -163.569 -54.7385 -10.5812 -187.191 304.964 PRESSAVG: 101640 -52.6601 26.6368 52.2378 -9.68003 -23.2364 69.7641 -14.823 31.0156 33.0273 GPRESSAVG: 101640 -53.3469 21.1617 49.8561 -4.84529 -22.3544 68.9047 -11.9425 19.9655 35.0191 TIMING: 101640 CPU: 320.078, 0.00311451/step Wall: 320.078, 0.00311451/step, 0.344638 hours remaining, 234.855469 MB of memory in use. ENERGY: 101640 3975.6152 20424.4548 14857.3515 229.4467 -202370.3771 2699.7758 112.3274 0.0000 52361.2111 -107710.1947 300.9206 -160071.4058 -107350.6702 299.9577 -43.3806 -15.6168 765187.4156 -14.2898 -13.5608 PRESSURE: 101680 17.1652 -69.1307 -91.6388 -73.9182 -120.69 -163.319 -162.84 -101.708 283.69 GPRESSURE: 101680 102.418 -10.8235 -98.6364 -51.8514 -73.4191 -250.159 -34.41 -42.876 219.558 PRESSAVG: 101680 60.6546 -3.08202 91.056 -21.5492 -80.9368 -136.409 10.1701 -89.6774 1.25106 GPRESSAVG: 101680 52.0979 5.03302 89.2168 -27.684 -73.8536 -150.273 16.0064 -78.7372 0.231451 TIMING: 101680 CPU: 320.204, 0.00314507/step Wall: 320.204, 0.00314507/step, 0.347985 hours remaining, 234.855469 MB of memory in use. ENERGY: 101680 3976.9884 20579.0657 14866.8680 259.6900 -202482.7688 2765.0509 107.3569 0.0000 52230.1263 -107697.6227 300.1673 -159927.7490 -107333.9850 300.1057 60.0550 82.8525 765228.6255 -6.3437 -7.1748 PRESSURE: 101720 -327.318 -30.7548 211.663 -27.0298 -283.73 185.086 166.249 282.641 -150.02 GPRESSURE: 101720 -309.393 -28.7977 160.22 71.0819 -310.514 122.01 173.221 357.61 -73.6284 PRESSAVG: 101720 27.2557 -10.8553 47.3768 -4.41576 5.90811 -14.8009 -14.7638 66.7783 -9.57963 GPRESSAVG: 101720 38.8465 -8.37576 47.9162 -2.38125 -0.876575 -5.85451 -18.7655 62.6853 -13.0794 TIMING: 101720 CPU: 320.328, 0.00310819/step Wall: 320.328, 0.00310819/step, 0.343869 hours remaining, 234.855469 MB of memory in use. ENERGY: 101720 3981.7105 20503.0236 14810.5434 251.3674 -202392.4858 2587.1842 115.9592 0.0000 52479.4778 -107663.2197 301.6003 -160142.6975 -107306.7125 300.1366 -253.6893 -231.1786 765603.6754 7.8614 8.2969 PRESSURE: 101760 -234.447 96.3131 -461.326 99.1115 -349.698 -191.35 -410.696 -138.116 394.803 GPRESSURE: 101760 -163.985 98.6281 -445.454 105.639 -326.603 -159.202 -235.778 -254.514 368.459 PRESSAVG: 101760 -6.29563 14.4482 -71.5505 24.8378 -56.4063 -155.589 -72.1786 -58.5551 -25.1623 GPRESSAVG: 101760 -5.09274 12.2792 -70.1319 20.6753 -61.0277 -150.591 -65.876 -61.0432 -23.2888 TIMING: 101760 CPU: 320.453, 0.00310766/step Wall: 320.453, 0.00310766/step, 0.343776 hours remaining, 234.855469 MB of memory in use. ENERGY: 101760 4090.2852 20442.4597 14873.6476 265.0635 -202165.2412 2464.9533 117.9383 0.0000 52209.9618 -107700.9318 300.0514 -159910.8935 -107342.9069 300.0527 -63.1139 -40.7099 766514.4148 -29.2881 -29.8031 PRESSURE: 101800 6.40352 -53.7955 -177.138 -50.6225 -318.356 -36.7174 -121.129 -55.393 75.7376 GPRESSURE: 101800 19.8305 -70.8496 -139.153 -32.6314 -309.971 65.9519 -280.246 -125.156 140.641 PRESSAVG: 101800 121.099 -9.07267 -180.663 -10.6401 -232.39 -0.468133 -125.863 7.01148 31.7891 GPRESSAVG: 101800 115.059 -16.1216 -175.212 -0.204136 -230.088 -7.45854 -141.902 16.1309 36.5641 TIMING: 101800 CPU: 320.578, 0.00312049/step Wall: 320.578, 0.00312049/step, 0.345161 hours remaining, 234.855469 MB of memory in use. ENERGY: 101800 4032.2146 20402.0646 14900.3762 249.1392 -202273.7021 2722.5600 112.4065 0.0000 52140.4869 -107714.4541 299.6521 -159854.9410 -107348.1677 300.0520 -78.7384 -49.8330 766479.7345 -26.5007 -26.1548 PRESSURE: 101840 398.206 106.975 180.079 54.884 -202.528 -231.254 229.748 -219.275 -194.474 GPRESSURE: 101840 418.8 142.962 221.423 16.6825 -181.017 -190.526 316.954 -99.9505 -188.186 PRESSAVG: 101840 105.776 -48.2119 -58.0769 -77.4647 -70.5577 6.12176 1.11614 9.37502 -21.9082 GPRESSAVG: 101840 109.296 -47.2572 -59.686 -86.252 -72.5397 8.6474 6.81323 -9.28135 -23.7915 TIMING: 101840 CPU: 320.703, 0.0031324/step Wall: 320.703, 0.0031324/step, 0.346444 hours remaining, 234.855469 MB of memory in use. ENERGY: 101840 4017.7834 20533.1181 14900.2092 253.7908 -202703.2665 2998.8631 112.5768 0.0000 52096.6222 -107790.3029 299.4000 -159886.9251 -107424.6719 299.8310 0.4014 16.5322 764960.9681 4.4366 4.3217 PRESSURE: 101880 -611.62 -299.018 -95.3385 -341.98 -68.1414 51.0026 -24.5955 3.94446 -359.554 GPRESSURE: 101880 -486.408 -198.265 -100.144 -271.824 -110.685 87.6292 -20.8281 -17.612 -375.303 PRESSAVG: 101880 52.9909 84.7026 59.7303 38.0308 72.7338 12.3268 114.881 -9.1755 59.3079 GPRESSAVG: 101880 49.3682 87.4473 55.0881 40.3901 76.9007 9.4588 123.664 7.0473 57.8178 TIMING: 101880 CPU: 320.827, 0.00310183/step Wall: 320.827, 0.00310183/step, 0.343028 hours remaining, 234.855469 MB of memory in use. ENERGY: 101880 3987.4238 20579.2716 14896.2541 243.1445 -202516.3753 2751.1108 123.6722 0.0000 52214.0329 -107721.4652 300.0748 -159935.4981 -107366.4177 299.5932 -346.4386 -324.1319 766226.1698 61.6775 61.3622 PRESSURE: 101920 274.656 -2.20933 -108.647 -2.90041 300.333 -411.026 -49.0829 -460.225 -29.0106 GPRESSURE: 101920 307.515 -56.5731 54.4158 -67.3895 345.653 -368.742 -49.92 -339.557 -20.3895 PRESSAVG: 101920 54.4418 -72.7734 21.4147 -91.3805 -51.3992 33.7992 85.815 -19.6531 10.263 GPRESSAVG: 101920 52.1586 -79.4924 28.5887 -95.4292 -49.2157 36.8683 80.8458 -27.4749 10.6836 TIMING: 101920 CPU: 320.952, 0.00311425/step Wall: 320.952, 0.00311425/step, 0.344367 hours remaining, 234.855469 MB of memory in use. ENERGY: 101920 4015.5192 20436.4095 14838.2006 244.5306 -202895.1684 3144.9687 123.6482 0.0000 52413.9391 -107677.9525 301.2236 -160091.8916 -107306.5662 300.3006 181.9927 210.9263 764418.5054 4.4352 4.5422 PRESSURE: 101960 254.425 65.6622 90.7932 49.514 295.94 150.541 119.166 67.4621 862.243 GPRESSURE: 101960 358.246 112.608 53.8995 100.502 284.539 222.586 40.9725 -99.4549 837.849 PRESSAVG: 101960 -73.4083 -44.3781 -16.415 -55.8064 27.1384 -28.3381 29.3588 -98.2211 27.8818 GPRESSAVG: 101960 -71.7899 -41.0708 -22.1151 -53.6004 25.543 -22.3331 31.8355 -103.295 26.332 TIMING: 101960 CPU: 321.076, 0.00311868/step Wall: 321.076, 0.00311868/step, 0.344822 hours remaining, 234.855469 MB of memory in use. ENERGY: 101960 3999.8246 20448.6202 14884.8384 245.6169 -202680.7098 3025.6354 116.6325 0.0000 52236.6843 -107722.8575 300.2049 -159959.5417 -107363.8617 300.0600 470.8693 493.5451 764678.4724 -6.1294 -6.6383 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: 102000 45.915 61.8667 214.315 24.8661 -11.477 12.2167 246.003 -58.632 98.4672 GPRESSURE: 102000 128.32 46.6844 280.278 67.2636 64.7362 80.743 222.548 -48.4415 24.1123 PRESSAVG: 102000 68.922 -51.5909 69.6369 -76.5454 -76.4428 -31.5542 106.758 -102.861 -89.0701 GPRESSAVG: 102000 70.7911 -43.003 71.4112 -85.4611 -84.4568 -36.4067 108.948 -98.087 -82.534 TIMING: 102000 CPU: 321.273, 0.00492901/step Wall: 321.273, 0.00492901/step, 0.54493 hours remaining, 234.855469 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: 102000 3966.8783 20551.2512 14921.4066 250.8674 -202234.1726 2735.5219 114.9140 0.0000 51969.1757 -107724.1574 298.6676 -159693.3331 -107372.9891 299.4949 44.3017 72.3896 766343.7106 -32.1970 -32.0665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 PRESSURE: 102040 -73.8397 -23.9778 2.71005 -80.8486 -316.792 9.13411 6.83023 -110.457 83.1869 GPRESSURE: 102040 -71.8655 -13.6889 45.281 5.85117 -287.487 39.5403 -142.686 -162.654 115.746 PRESSAVG: 102040 -51.4191 22.4826 73.5843 -25.7635 -77.0272 -57.4912 83.5898 -150.851 30.0747 GPRESSAVG: 102040 -52.8392 14.9296 73.1703 -19.0417 -69.3108 -55.4772 78.3657 -147.252 22.902 TIMING: 102040 CPU: 321.4, 0.00316797/step Wall: 321.4, 0.00316797/step, 0.350202 hours remaining, 234.855469 MB of memory in use. ENERGY: 102040 3962.3170 20434.1344 14851.0469 258.4460 -201979.3897 2436.8097 121.5043 0.0000 52222.2176 -107692.9139 300.1218 -159915.1315 -107334.7635 299.6985 -102.4816 -81.2021 766151.5655 -32.7906 -33.0827 PRESSURE: 102080 -270.604 118.616 -46.0779 61.7601 -395.596 29.8644 -66.0082 -103.685 -53.4754 GPRESSURE: 102080 -243.324 8.79664 -39.7276 80.412 -300.785 128.604 -90.2458 -170.759 -88.9878 PRESSAVG: 102080 36.0418 -4.96985 40.8179 -64.3079 20.7527 84.6966 30.1337 -39.3905 -57.0382 GPRESSAVG: 102080 39.377 -8.87378 45.1532 -54.1316 20.5962 75.4277 29.4376 -40.7577 -58.8385 TIMING: 102080 CPU: 321.525, 0.0031109/step Wall: 321.525, 0.0031109/step, 0.343858 hours remaining, 234.855469 MB of memory in use. ENERGY: 102080 4007.5691 20554.8401 14898.8853 256.1018 -202117.8985 2583.0403 121.7660 0.0000 51972.0736 -107723.6222 298.6842 -159695.6958 -107371.2922 299.7090 -239.8919 -211.0324 766011.4195 -0.0812 0.3782 PRESSURE: 102120 -75.3185 42.2412 33.7802 -10.0008 -60.269 9.99899 19.8579 -86.3757 182.511 GPRESSURE: 102120 32.0604 85.3401 -57.9768 -7.60985 -104.202 -66.4566 75.636 -18.3043 203.747 PRESSAVG: 102120 62.7801 13.4593 81.2588 -39.4647 -26.802 114.26 69.4956 0.388693 49.8552 GPRESSAVG: 102120 56.9956 18.213 76.8726 -51.2774 -25.7216 118.741 69.8829 5.12522 53.4776 TIMING: 102120 CPU: 321.648, 0.00308247/step Wall: 321.648, 0.00308247/step, 0.340682 hours remaining, 234.855469 MB of memory in use. ENERGY: 102120 3996.4843 20360.9652 15045.6464 246.8095 -202686.9012 2948.9666 119.3318 0.0000 52195.6960 -107773.0013 299.9694 -159968.6973 -107400.3227 299.4936 15.6410 43.8684 765046.4879 28.6111 28.2505 PRESSURE: 102160 -77.7701 -55.7314 -155.797 -104.907 5.56567 -96.7124 -165.702 -138.154 28.7836 GPRESSURE: 102160 20.5623 16.86 -150.373 -207.101 20.6367 -155.879 -0.504279 6.34374 8.22975 PRESSAVG: 102160 1.17775 14.799 68.4078 -36.5277 55.1337 -30.2477 47.8327 -98.4055 23.4739 GPRESSAVG: 102160 -1.6749 25.6424 69.7311 -36.222 50.9779 -27.0979 50.4482 -111.627 30.6126 TIMING: 102160 CPU: 321.772, 0.0031064/step Wall: 321.772, 0.00310639/step, 0.343291 hours remaining, 234.855469 MB of memory in use. ENERGY: 102160 3940.4051 20475.2976 14975.2124 247.8770 -202620.5637 2971.4956 118.2241 0.0000 52063.7066 -107828.3452 299.2108 -159892.0518 -107460.3074 300.0573 -14.4736 16.4762 766512.0229 26.5951 26.6385 PRESSURE: 102200 19.7491 -261.734 234.046 -269.799 -165.549 -141.028 157.023 -90.6199 -7.30407 GPRESSURE: 102200 -16.1965 -235.256 310.09 -190.518 -167.751 -83.0898 131.239 -144.596 87.8957 PRESSAVG: 102200 83.1018 -9.06769 104.135 -43.088 -13.0202 -4.56836 60.2395 -4.90212 -5.87128 GPRESSAVG: 102200 85.0669 -16.9675 102.887 -47.5065 -16.3924 -11.0502 55.44 12.9812 -4.57748 TIMING: 102200 CPU: 321.896, 0.00310664/step Wall: 321.896, 0.00310664/step, 0.343284 hours remaining, 234.855469 MB of memory in use. ENERGY: 102200 3993.2922 20460.4975 14907.8730 252.3349 -202877.8880 3168.2965 129.9873 0.0000 52087.4683 -107878.1383 299.3474 -159965.6066 -107522.0943 299.9004 -51.0348 -32.0172 766027.0835 21.4034 21.3657 PRESSURE: 102240 -185.645 -186.925 199.409 -118.365 -445.008 -118.511 133.094 -11.9188 -675.892 GPRESSURE: 102240 -154.145 -122.052 197.961 -71.0096 -380.329 -49.7622 90.4304 -1.36284 -680.453 PRESSAVG: 102240 36.7582 -67.8997 185.781 -29.7193 -92.3048 -120.508 110.576 -40.9397 -35.5597 GPRESSAVG: 102240 39.1013 -77.5004 181.738 -13.4937 -86.4734 -112.432 116.486 -46.0057 -42.7356 TIMING: 102240 CPU: 322.02, 0.00310024/step Wall: 322.02, 0.00310024/step, 0.342542 hours remaining, 234.855469 MB of memory in use. ENERGY: 102240 3983.5557 20319.3761 14904.4437 248.5596 -202254.4402 2523.2993 134.5291 0.0000 52095.2584 -108045.4183 299.3922 -160140.6767 -107687.7495 299.2688 -435.5149 -404.9756 767064.0075 -30.3687 -30.0359 PRESSURE: 102280 -221.607 53.9379 21.7995 127.056 -55.3827 -218.766 -36.9087 -152.308 -135.695 GPRESSURE: 102280 -264.572 -47.5318 31.1042 49.369 0.132203 -189.716 77.193 -200.271 -74.2518 PRESSAVG: 102280 51.3395 -58.7902 117.023 18.2424 37.3447 -74.0304 49.072 25.2291 -9.74252 GPRESSAVG: 102280 49.5861 -54.6842 111.47 4.20595 37.0043 -71.6646 51.9088 2.16134 -6.50618 TIMING: 102280 CPU: 322.145, 0.0031075/step Wall: 322.145, 0.0031075/step, 0.343309 hours remaining, 234.855469 MB of memory in use. ENERGY: 102280 3922.1393 20261.9161 14860.2457 244.0996 -202650.2217 2769.0875 116.6128 0.0000 52459.4803 -108016.6404 301.4854 -160476.1208 -107651.6599 299.3192 -137.5616 -112.8973 765395.6198 26.3139 26.6948 PRESSURE: 102320 -51.5733 -65.3898 87.4357 23.7068 -349.901 45.9292 53.1552 85.6245 -163.803 GPRESSURE: 102320 19.5208 -2.27509 32.0691 14.4246 -265.844 83.1513 -3.08576 93.4716 -243.633 PRESSAVG: 102320 -20.6843 -9.45983 8.28811 74.0055 -10.4414 -31.3025 -30.0524 12.5311 40.867 GPRESSAVG: 102320 -23.6174 -10.1027 17.1809 80.4205 -7.18787 -37.5838 -45.2345 28.8803 39.2809 TIMING: 102320 CPU: 322.269, 0.00309538/step Wall: 322.269, 0.00309538/step, 0.341936 hours remaining, 234.855469 MB of memory in use. ENERGY: 102320 3971.7544 20467.8039 14924.0816 236.0979 -202681.5197 2838.0263 123.0230 0.0000 52004.4245 -108116.3081 298.8701 -160120.7326 -107754.4785 299.2965 -188.4259 -163.3190 765600.3836 3.2471 2.8252 PRESSURE: 102360 -259.284 183.642 -118.034 249.933 -90.9216 165.609 -160.435 160.732 -283.022 GPRESSURE: 102360 -140.109 180.752 19.2495 306.301 -140.582 137.583 -183.92 144.582 -284.74 PRESSAVG: 102360 9.40504 36.2297 15.4495 116.736 15.5317 117.449 -30.8122 137.984 18.5724 GPRESSAVG: 102360 16.8525 38.5719 10.7896 115.42 10.9874 112.025 -17.0929 144.96 15.2521 TIMING: 102360 CPU: 322.393, 0.00309878/step Wall: 322.393, 0.00309878/step, 0.342278 hours remaining, 234.855469 MB of memory in use. ENERGY: 102360 3938.6023 20506.0367 14891.7490 245.0808 -202543.9118 2659.3821 125.3469 0.0000 52004.8241 -108172.8900 298.8724 -160177.7141 -107807.5925 299.1357 -211.0756 -188.4770 765205.7408 14.5030 14.3640 PRESSURE: 102400 -100.678 3.40304 -92.7664 -3.2426 -287.475 12.077 -104.113 -91.9127 -17.5701 GPRESSURE: 102400 -163.399 48.0909 -151.273 -70.4211 -156.052 51.1083 -141.237 -91.128 -10.63 PRESSAVG: 102400 -16.0233 72.4903 44.7071 100.884 -73.4518 25.4013 15.6484 -34.5626 -10.9342 GPRESSAVG: 102400 -19.4221 71.805 48.9069 96.8256 -68.6707 32.606 7.75691 -43.4857 -11.7645 TIMING: 102400 CPU: 322.517, 0.00310314/step Wall: 322.517, 0.00310314/step, 0.342725 hours remaining, 234.855469 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: 102400 3993.7042 20475.7205 14864.0085 253.7957 -202279.5724 2570.2854 116.5671 0.0000 51835.0844 -108170.4068 297.8969 -160005.4912 -107818.7105 298.8104 -135.2411 -110.0269 765676.5378 -33.4698 -33.2858 PRESSURE: 102440 -527.84 188.591 56.1504 122.716 -53.035 92.1775 70.5249 -49.2952 57.0598 GPRESSURE: 102440 -439.26 242.728 122.303 115.099 -120.485 -3.86483 80.8365 -69.0463 125.909 PRESSAVG: 102440 26.5831 -38.1174 30.799 -68.0396 53.7789 99.4904 41.8759 -23.9494 24.3459 GPRESSAVG: 102440 20.226 -23.5263 29.2547 -71.9235 57.6543 95.575 41.135 -24.5393 27.9423 TIMING: 102440 CPU: 322.64, 0.0030725/step Wall: 322.64, 0.0030725/step, 0.339306 hours remaining, 234.855469 MB of memory in use. ENERGY: 102440 3888.5722 20406.0757 14831.3537 219.1306 -202557.5793 2750.0735 122.6097 0.0000 52119.1870 -108220.5769 299.5297 -160339.7639 -107860.6374 298.9749 -174.6051 -144.6123 765152.5641 34.9026 35.2742 PRESSURE: 102480 159.812 -103.459 -108.859 -177.149 -51.7171 152.018 -72.7178 -17.77 -220.705 GPRESSURE: 102480 122.524 -102.477 -174.631 -235.056 -20.733 107.409 1.97872 -3.18797 -131.434 PRESSAVG: 102480 35.5043 75.9293 3.21234 1.16272 -112.035 100.51 28.9453 -63.8544 -31.5519 GPRESSAVG: 102480 44.2318 66.9233 0.88024 16.1981 -123.261 98.8004 37.7515 -58.8658 -30.0569 TIMING: 102480 CPU: 322.763, 0.00309372/step Wall: 322.763, 0.00309373/step, 0.341616 hours remaining, 234.855469 MB of memory in use. ENERGY: 102480 3926.4265 20471.8106 14871.5997 228.8856 -202058.4965 2420.3660 114.0965 0.0000 51847.2701 -108178.0414 297.9670 -160025.3115 -107814.5140 298.0814 -37.5370 -9.8810 766217.5212 -36.0276 -36.3622 PRESSURE: 102520 82.6086 99.9926 42.4501 82.8557 3.69239 331.069 19.0357 216.913 -72.6784 GPRESSURE: 102520 134.55 77.3176 54.1846 71.1962 79.3338 297.19 49.4286 108.061 -101.694 PRESSAVG: 102520 36.6513 17.7274 -8.38456 -29.3788 -33.8267 83.4622 3.95733 -44.2841 -38.429 GPRESSAVG: 102520 33.916 12.0946 -0.358524 -34.4 -30.471 94.9106 -0.0697482 -48.8988 -38.4729 TIMING: 102520 CPU: 322.887, 0.00310028/step Wall: 322.887, 0.00310028/step, 0.342305 hours remaining, 234.855469 MB of memory in use. ENERGY: 102520 3945.4117 20400.9876 14839.0073 235.9139 -202766.9371 2954.4613 113.0251 0.0000 52119.3116 -108158.8187 299.5304 -160278.1302 -107794.1081 298.8335 4.5409 37.3964 765226.0993 -11.8681 -11.6760 PRESSURE: 102560 250.906 -22.8709 -57.9423 -20.6384 155.333 21.2875 -45.5018 -71.6475 -173.823 GPRESSURE: 102560 245.058 15.556 -15.6155 -116.936 121.824 -2.24276 -89.482 -24.1808 -70.7336 PRESSAVG: 102560 -32.8984 7.06161 -2.16491 8.22792 -145.467 49.5872 -22.4688 -66.7963 40.0963 GPRESSAVG: 102560 -29.7822 11.7676 -8.44545 1.48795 -146.257 38.6285 -21.4119 -61.8958 36.3527 TIMING: 102560 CPU: 323.011, 0.00308889/step Wall: 323.011, 0.00308889/step, 0.341014 hours remaining, 234.855469 MB of memory in use. ENERGY: 102560 3947.7709 20463.8223 14847.0161 232.8354 -202170.5365 2575.9939 113.5159 0.0000 51788.4515 -108201.1306 297.6289 -159989.5821 -107838.8322 298.6908 77.4722 98.7160 766616.8613 -46.0896 -46.5622 PRESSURE: 102600 16.2827 86.4356 150.77 38.9709 -160.371 -126.694 222.063 -154.167 140.899 GPRESSURE: 102600 68.5007 73.4661 134.027 -3.85859 -136.121 -169.028 242.517 -88.9106 177.725 PRESSAVG: 102600 13.0578 121.537 -8.77333 100.958 -31.6095 -16.6905 38.6818 -66.7931 -24.6563 GPRESSAVG: 102600 6.69074 116.005 -12.3983 106.397 -27.9741 -11.382 38.6927 -71.1533 -21.8842 TIMING: 102600 CPU: 323.135, 0.00310234/step Wall: 323.135, 0.00310234/step, 0.342464 hours remaining, 234.855469 MB of memory in use. ENERGY: 102600 3983.8064 20416.5302 14823.9062 238.6730 -202774.7244 3044.9221 106.4695 0.0000 52084.9007 -108075.5162 299.3326 -160160.4169 -107716.5126 298.5576 -1.0629 36.7015 766088.3279 -14.4027 -14.3892 PRESSURE: 102640 92.0039 112.041 -178.484 30.5516 227.102 -48.4808 -146.302 2.63384 -254.849 GPRESSURE: 102640 128.074 134.91 -110.937 26.5892 182.793 -64.6258 -260.235 -15.5023 -169.614 PRESSAVG: 102640 -53.9387 78.1053 -27.8891 8.07786 89.038 -107.37 30.8802 -94.6592 64.2383 GPRESSAVG: 102640 -46.7188 79.8373 -24.36 14.0086 83.0869 -111.727 30.2331 -88.1262 62.9375 TIMING: 102640 CPU: 323.259, 0.00308903/step Wall: 323.259, 0.00308903/step, 0.34096 hours remaining, 234.855469 MB of memory in use. ENERGY: 102640 3891.8464 20546.2589 14857.9796 243.7169 -203330.8061 3225.9202 109.8210 0.0000 52367.8799 -108087.3832 300.9589 -160455.2631 -107726.6512 299.7485 21.4190 47.0843 765045.4958 33.1125 33.1018 PRESSURE: 102680 176.066 -126.074 -212.876 -176.757 -175.058 -96.547 -210.969 -20.0009 -300.77 GPRESSURE: 102680 142.002 -252.505 -165.169 -81.7696 42.3515 -167.775 -248.797 64.7538 -384.522 PRESSAVG: 102680 -57.7621 13.5971 -93.679 -59.7634 47.5715 -87.4508 -80.0387 -35.5936 -31.1938 GPRESSAVG: 102680 -57.2907 10.1506 -103.178 -60.2605 49.8749 -83.0234 -64.9222 -47.9625 -34.5472 TIMING: 102680 CPU: 323.382, 0.00309838/step Wall: 323.382, 0.00309838/step, 0.341958 hours remaining, 234.855469 MB of memory in use. ENERGY: 102680 3997.9450 20444.4576 14870.5665 245.0718 -202890.8455 3054.9561 118.3716 0.0000 52019.6311 -108139.8458 298.9575 -160159.4769 -107786.2660 299.4351 -99.9206 -66.7225 765141.4921 -13.7948 -13.9877 PRESSURE: 102720 -126.974 -25.4857 95.1695 -55.1553 -121.229 47.7981 145.544 99.563 -91.949 GPRESSURE: 102720 -200.408 -101.477 96.2862 18.0359 -67.6716 80.7688 167.778 47.1893 -4.09196 PRESSAVG: 102720 -25.9914 -98.1481 -62.1656 -134.266 32.5489 -131.321 -34.0008 -65.2921 -43.2525 GPRESSAVG: 102720 -26.3645 -95.932 -56.5801 -135.524 29.6186 -132.358 -50.193 -56.7769 -38.3254 TIMING: 102720 CPU: 323.507, 0.00310744/step Wall: 323.507, 0.00310744/step, 0.342923 hours remaining, 234.855469 MB of memory in use. ENERGY: 102720 3972.9184 20439.8143 14838.1358 242.4204 -202539.6231 2771.2364 109.4177 0.0000 51968.7287 -108196.9514 298.6650 -160165.6801 -107839.0161 298.9184 -113.3841 -90.7240 765917.2035 -12.2316 -11.6904 PRESSURE: 102760 -115.67 -147.998 -63.7286 -153.952 -112.521 -63.8485 -15.5634 -40.8201 375.353 GPRESSURE: 102760 -33.1397 -19.1601 -52.6672 -130.975 -68.2457 -106.796 6.87669 -39.2558 340.881 PRESSAVG: 102760 27.92 22.2682 -86.2822 5.56634 -40.7688 -66.4661 -43.6281 -21.8786 43.6708 GPRESSAVG: 102760 28.7288 20.8615 -81.1031 -1.67451 -38.0253 -65.6897 -43.8434 -26.5314 39.3883 TIMING: 102760 CPU: 323.631, 0.0030987/step Wall: 323.631, 0.0030987/step, 0.341924 hours remaining, 234.855469 MB of memory in use. ENERGY: 102760 3950.7127 20492.0950 14890.1404 257.9337 -202848.4903 3027.7900 111.0332 0.0000 51802.6795 -108316.1059 297.7107 -160118.7853 -107954.3576 298.7133 49.0542 79.8317 765234.2993 10.2740 10.0306 PRESSURE: 102800 479.651 -265.545 136.7 -229.091 76.3309 -384.422 176.932 -321.152 -12.7989 GPRESSURE: 102800 427.892 -180.016 92.1159 -209.166 130.683 -363.944 96.2894 -305.181 55.3569 PRESSAVG: 102800 26.2094 -111.314 27.3089 -95.3207 -72.5071 -134.755 81.6624 -92.3871 -26.3112 GPRESSAVG: 102800 21.8668 -104.865 22.5795 -88.8482 -68.5776 -134.957 78.7008 -89.8403 -25.5252 TIMING: 102800 CPU: 323.755, 0.00310992/step Wall: 323.755, 0.00310993/step, 0.343129 hours remaining, 234.855469 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: 102800 3942.2395 20467.0078 14908.0932 262.4944 -202885.6938 2975.3553 122.7346 0.0000 52001.2999 -108206.4692 298.8522 -160207.7691 -107847.3403 298.0076 181.0610 204.6438 765004.1314 -24.2029 -24.0787 PRESSURE: 102840 129.319 -12.2655 -86.9165 44.2003 -426.546 7.67946 -84.4878 -18.458 -88.9397 GPRESSURE: 102840 220.827 12.1447 -54.6916 19.5409 -360.203 -50.7143 -184.449 -108.038 -157.664 PRESSAVG: 102840 154.847 -82.9417 -39.7857 -31.3973 -125.58 -49.7868 -15.102 -20.1581 -20.5112 GPRESSAVG: 102840 159.491 -85.6015 -33.9392 -38.1497 -131.891 -52.4624 -11.4562 -32.3501 -21.2017 TIMING: 102840 CPU: 323.879, 0.00310106/step Wall: 323.879, 0.00310106/step, 0.342116 hours remaining, 234.855469 MB of memory in use. ENERGY: 102840 4006.4979 20636.0683 14841.0278 234.9611 -202431.6532 2804.2076 116.7984 0.0000 51657.2841 -108134.8079 296.8751 -159792.0920 -107776.0913 299.2683 -128.7225 -99.0134 766653.6117 2.9186 2.1327 PRESSURE: 102880 94.487 15.1118 41.9383 85.7786 -184.043 92.3043 108.068 -27.2026 -182.071 GPRESSURE: 102880 77.0999 -4.09409 43.5438 128.744 -109.952 108.632 76.6598 36.446 -154.177 PRESSAVG: 102880 94.276 -78.2037 -86.473 -17.1982 -32.9503 31.0713 -55.3966 -35.6289 17.9954 GPRESSAVG: 102880 93.6335 -82.6098 -84.6892 -3.98541 -33.0733 26.4136 -50.7515 -25.3833 18.888 TIMING: 102880 CPU: 324.002, 0.00308088/step Wall: 324.002, 0.00308088/step, 0.339855 hours remaining, 234.855469 MB of memory in use. ENERGY: 102880 4040.6228 20408.4126 14887.2574 243.5240 -202786.4467 2965.5565 114.6995 0.0000 52014.4099 -108111.9640 298.9275 -160126.3739 -107754.1253 299.3364 -90.5425 -62.3429 765093.1168 26.4404 26.4828 PRESSURE: 102920 -648.148 -223.351 -198.484 -202.492 -189.273 306.846 -95.8558 104.07 -79.3341 GPRESSURE: 102920 -522.198 -135.548 -151.955 -199.3 -280.139 228.224 -2.00697 30.0825 -23.7169 PRESSAVG: 102920 89.4554 -165.165 -7.47533 -115.403 -31.4827 70.8309 82.2812 -106.018 15.1453 GPRESSAVG: 102920 82.1548 -163.553 -13.7975 -120.888 -29.5151 78.43 85.3761 -110.631 19.6008 TIMING: 102920 CPU: 324.126, 0.00309608/step Wall: 324.126, 0.00309608/step, 0.341497 hours remaining, 234.855469 MB of memory in use. ENERGY: 102920 3931.6036 20475.7624 14929.2502 247.5105 -202338.4077 2469.7637 118.7029 0.0000 52046.6472 -108119.1673 299.1128 -160165.8145 -107758.9366 298.8606 -305.5851 -275.3511 766946.5886 24.3727 24.0802 PRESSURE: 102960 -70.3272 -55.3543 -36.4697 -67.3463 -40.2556 122.268 75.7211 -13.1886 -167.898 GPRESSURE: 102960 -61.5236 29.4503 28.0906 61.6699 42.565 196.485 92.1663 56.6348 -169.559 PRESSAVG: 102960 -193.26 -77.5063 -53.6414 -69.2047 102.409 130.413 49.7914 -39.2078 30.4539 GPRESSAVG: 102960 -187.987 -70.9908 -51.5842 -72.0068 107.628 128.709 45.7433 -37.8018 20.4549 TIMING: 102960 CPU: 324.25, 0.00310194/step Wall: 324.25, 0.00310194/step, 0.34211 hours remaining, 234.855469 MB of memory in use. ENERGY: 102960 3990.8950 20364.8001 14962.2000 262.4783 -202438.8703 2750.1107 110.7251 0.0000 51938.2279 -108059.4333 298.4897 -159997.6611 -107694.9380 298.6858 -92.8268 -62.8390 765545.3141 -20.1324 -19.9679 WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES PRESSURE: 103000 71.1078 218.412 81.7676 128.107 99.5379 174.348 122.49 155.423 -233.136 GPRESSURE: 103000 56.2027 194.109 74.9793 48.7234 52.6487 42.5704 58.1091 27.8855 -101.132 PRESSAVG: 103000 -144.934 2.69697 -41.4011 -58.0318 -33.1422 117.129 40.2699 39.2218 16.7045 GPRESSAVG: 103000 -150.558 -2.43137 -46.0981 -58.3931 -35.1792 123.669 42.6897 40.7307 24.7914 TIMING: 103000 CPU: 324.416, 0.00413324/step Wall: 324.416, 0.00413324/step, 0.455804 hours remaining, 234.855469 MB of memory in use. ENERGY: 103000 3953.2397 20480.5153 14889.5604 242.9651 -202870.3717 2956.4426 118.9294 0.0000 52195.8609 -108032.8584 299.9703 -160228.7193 -107671.3178 298.8378 -20.8300 2.5731 764784.1112 -53.7906 -53.6486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 PRESSURE: 103040 -8.61692 -78.4581 72.6017 -150.859 -138.846 -358.075 57.7775 -320.523 100.404 GPRESSURE: 103040 -4.67471 -55.1437 -5.31236 -71.5699 -62.1314 -326.855 197.471 -222.681 128.416 PRESSAVG: 103040 25.6553 66.2441 44.7226 -16.1053 70.7751 -120.28 47.4502 -111.297 40.6515 GPRESSAVG: 103040 27.9609 69.361 38.1954 -14.8516 71.2323 -126.588 50.095 -110.826 36.1809 TIMING: 103040 CPU: 324.543, 0.00318926/step Wall: 324.543, 0.00318926/step, 0.351669 hours remaining, 234.855469 MB of memory in use. ENERGY: 103040 4002.4958 20392.9268 14910.1959 237.2905 -202500.9955 2811.7598 114.1625 0.0000 51987.0203 -108045.1439 298.7701 -160032.1642 -107689.2672 298.9184 -15.6865 20.5365 766111.1367 45.6940 45.1247 PRESSURE: 103080 93.7427 -61.478 86.1414 -125.388 295.62 174.21 87.3948 264.143 -312.759 GPRESSURE: 103080 162.475 -158.019 133.399 -120.119 183.056 146.313 74.8509 245.74 -193.454 PRESSAVG: 103080 43.5486 -76.6226 104.116 -144.894 20.6277 -47.0969 102.812 18.2475 7.15119 GPRESSAVG: 103080 44.3919 -83.1397 113.733 -153.019 18.9388 -51.7073 86.4993 28.1229 9.84001 TIMING: 103080 CPU: 324.667, 0.0031059/step Wall: 324.667, 0.0031059/step, 0.342443 hours remaining, 234.855469 MB of memory in use. ENERGY: 103080 4028.9466 20536.4551 14895.8387 259.2369 -202754.2590 2854.2964 112.3832 0.0000 52102.5423 -107964.5598 299.4340 -160067.1021 -107611.9089 299.1405 25.5344 50.6921 765726.5481 23.7758 24.3902 PRESSURE: 103120 -392.247 -0.83279 227.671 -41.8441 -290.091 24.9435 210.542 109.51 57.9587 GPRESSURE: 103120 -300.679 23.286 284.3 -7.41415 -293.323 -51.3661 168.244 140.34 52.5554 PRESSAVG: 103120 -14.5236 77.9712 60.7334 27.0639 33.0549 -104.078 53.7188 -11.8215 -55.5061 GPRESSAVG: 103120 -11.1282 78.0826 58.8798 39.315 35.1747 -103.12 73.6028 -14.9715 -62.3904 TIMING: 103120 CPU: 324.792, 0.00311671/step Wall: 324.792, 0.00311671/step, 0.343599 hours remaining, 234.855469 MB of memory in use. ENERGY: 103120 4015.6833 20532.0866 14899.2430 256.8047 -202085.2892 2421.9995 126.2162 0.0000 51895.3287 -107937.9272 298.2432 -159833.2559 -107577.5649 300.1486 -208.1262 -180.4823 767079.7428 -12.3249 -12.7813 PRESSURE: 103160 333.506 -115.994 33.2051 -153.998 145.542 58.5927 15.0288 132.296 269.921 GPRESSURE: 103160 345.66 -166.825 -3.88921 -110.783 265.595 150.598 119.056 105.096 222.479 PRESSAVG: 103160 -76.2502 54.15 72.7052 12.3592 44.733 5.29849 40.1402 96.1459 -71.4847 GPRESSAVG: 103160 -81.5794 59.1614 65.3339 0.925261 44.0053 16.2577 32.0004 90.5324 -63.8133 TIMING: 103160 CPU: 324.916, 0.0030857/step Wall: 324.916, 0.0030857/step, 0.340147 hours remaining, 234.855469 MB of memory in use. ENERGY: 103160 3956.2673 20638.9821 14732.8441 259.9574 -202975.3673 3207.7672 115.7891 0.0000 52174.5248 -107889.2353 299.8477 -160063.7601 -107533.9167 299.2273 249.6563 277.9115 766246.6246 -34.3340 -33.7958 PRESSURE: 103200 128.149 -21.3444 98.7721 -21.6274 46.5108 -185.42 41.6691 -159.962 -133.975 GPRESSURE: 103200 138.798 -4.15779 65.1951 -10.5899 59.5052 -168.01 115.108 -149.714 -63.0937 PRESSAVG: 103200 10.4193 -63.244 60.024 -74.9857 86.9104 23.1575 26.2336 68.6545 82.0042 GPRESSAVG: 103200 12.2261 -57.5001 69.5903 -69.9047 84.7149 7.78424 18.4149 73.1557 81.0837 TIMING: 103200 CPU: 325.039, 0.00308451/step Wall: 325.039, 0.00308452/step, 0.339982 hours remaining, 234.855469 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: 103200 3943.5241 20503.3762 14841.0806 261.3251 -202608.7446 2875.4403 112.9981 0.0000 52258.4180 -107812.5822 300.3298 -160071.0003 -107449.7803 300.0614 13.5614 45.0697 767004.3781 59.7779 59.3416 PRESSURE: 103240 -47.8356 28.8408 -17.7504 26.9424 -73.6103 30.6184 -26.3266 70.0987 -88.2482 GPRESSURE: 103240 52.4086 -25.0306 -34.8259 58.0839 -71.5944 72.0301 89.5506 53.979 -104.928 PRESSAVG: 103240 89.0898 -18.7788 4.08483 -32.8656 -120.34 52.1178 -26.3498 73.5109 7.48066 GPRESSAVG: 103240 95.1776 -24.844 6.5461 -27.0735 -121.605 56.9148 -28.4321 69.1532 3.5443 TIMING: 103240 CPU: 325.162, 0.00307936/step Wall: 325.162, 0.00307936/step, 0.339379 hours remaining, 234.855469 MB of memory in use. ENERGY: 103240 3976.9490 20425.2395 14852.4148 235.5930 -202857.3667 3220.8802 122.7052 0.0000 52201.1616 -107822.4233 300.0008 -160023.5849 -107455.8076 300.0639 -69.8981 -41.3713 766753.0833 -7.9230 -7.6276 PRESSURE: 103280 -229.621 -8.34778 -162.589 -5.4195 -55.1075 60.4523 -152.071 114.551 343.099 GPRESSURE: 103280 -122.48 -5.28112 -127.785 77.3918 -45.1653 56.3016 -181.94 98.0976 288.974 PRESSAVG: 103280 -39.6836 32.8799 -55.1552 41.1713 74.8365 67.5864 -50.6585 106.932 -24.7876 GPRESSAVG: 103280 -40.5736 36.581 -58.1404 38.2293 71.7097 65.4819 -38.7058 110.823 -22.1432 TIMING: 103280 CPU: 325.286, 0.00310567/step Wall: 325.286, 0.00310567/step, 0.342245 hours remaining, 234.855469 MB of memory in use. ENERGY: 103280 3884.6368 20387.7175 14877.5849 262.2662 -202326.2904 2777.6619 119.2216 0.0000 52153.7774 -107863.4242 299.7285 -160017.2016 -107497.1950 299.4757 19.4571 40.4429 766739.7478 3.4551 2.9976 PRESSURE: 103320 -119.018 -83.1266 -163.587 -69.4829 -96.0175 -37.0325 -115.352 63.102 -61.1034 GPRESSURE: 103320 -114.296 -204.212 -203.798 -98.6304 -8.64144 -97.9531 -77.9664 -82.2021 -61.1029 PRESSAVG: 103320 50.1274 56.3715 30.832 63.457 -91.2581 -14.3697 62.6382 67.9206 -39.1499 GPRESSAVG: 103320 44.6605 49.7576 29.7177 65.096 -85.7971 -13.6902 47.432 60.4729 -39.3037 TIMING: 103320 CPU: 325.411, 0.00311556/step Wall: 325.411, 0.00311556/step, 0.3433 hours remaining, 234.855469 MB of memory in use. ENERGY: 103320 3997.3074 20552.3153 14866.6015 232.6798 -202529.5896 2744.9857 121.2546 0.0000 52117.2810 -107897.1643 299.5187 -160014.4453 -107533.7507 299.5711 -92.0463 -61.3467 766959.2168 -26.7602 -26.8134 PRESSURE: 103360 427.748 -168.418 -154.701 -199.95 130.087 -163.888 -37.3298 -42.8143 176.188 GPRESSURE: 103360 417.105 -167.895 -135.491 -197.244 212.444 -118.341 -39.6418 -100.87 190.816 PRESSAVG: 103360 -69.987 -51.2453 -64.7566 -55.787 30.3548 -72.9876 16.2678 44.8095 -20.548 GPRESSAVG: 103360 -71.4259 -43.8964 -68.7448 -63.2313 31.9628 -72.8213 29.569 49.6368 -19.825 TIMING: 103360 CPU: 325.536, 0.00312565/step Wall: 325.536, 0.00312565/step, 0.344377 hours remaining, 234.855469 MB of memory in use. ENERGY: 103360 3923.7899 20413.6828 14819.3713 248.9764 -202642.5170 2969.5537 123.0701 0.0000 52200.2236 -107943.8491 299.9954 -160144.0727 -107574.6656 299.6280 244.6744 273.4553 767284.7175 -20.0601 -19.7627 PRESSURE: 103400 -53.4765 57.0918 245.179 -37.1551 -43.286 -274.904 373.607 -203.257 73.7659 GPRESSURE: 103400 50.0388 31.7104 329.549 -11.2166 -20.6336 -211.747 311.96 -298.604 51.0715 PRESSAVG: 103400 13.9865 27.9155 -68.7069 -44.344 -19.176 -102.931 51.1948 -4.06342 2.91788 GPRESSAVG: 103400 18.6848 19.0403 -64.1711 -40.526 -25.4773 -101.413 49.4116 -4.91854 2.91319 TIMING: 103400 CPU: 325.661, 0.00313019/step Wall: 325.661, 0.0031302/step, 0.344843 hours remaining, 234.855469 MB of memory in use. ENERGY: 103400 4044.0450 20365.8808 14861.4895 272.2143 -202716.7728 2886.2285 128.6546 0.0000 52152.0813 -108006.1788 299.7187 -160158.2601 -107656.1514 299.8857 -7.6655 26.8256 767204.7796 -0.7572 -1.2931 PRESSURE: 103440 128.257 71.7047 -115.891 -24.2287 111.638 59.2708 -23.4945 88.2895 -13.5898 GPRESSURE: 103440 104.623 139.691 -73.2986 -19.1673 136.1 144.484 28.1175 104.088 49.8195 PRESSAVG: 103440 65.9049 65.4331 8.23753 -24.1698 -106.34 -21.8767 117.477 23.4494 -5.36809 GPRESSAVG: 103440 62.9595 70.3039 4.14285 -23.1118 -97.6673 -15.2874 123.796 18.2974 -9.95417 TIMING: 103440 CPU: 325.787, 0.00314661/step Wall: 325.787, 0.00314661/step, 0.346617 hours remaining, 234.855469 MB of memory in use. ENERGY: 103440 3981.7086 20432.7270 14846.9348 246.4251 -202826.7495 2904.3221 117.6057 0.0000 52199.4226 -108097.6036 299.9908 -160297.0262 -107738.2716 299.3083 75.4350 96.8474 766277.3424 -15.2676 -14.8873 PRESSURE: 103480 -418.908 -20.9742 -139.89 -33.2993 -203.194 70.6707 -78.5173 168.748 458.177 GPRESSURE: 103480 -294.446 24.6175 -164.268 -50.0958 -198.116 50.9719 -46.6292 118.321 410.967 PRESSAVG: 103480 2.705 -17.9271 -3.44822 -82.5939 -24.8701 -35.4549 82.5892 37.1048 -16.7078 GPRESSAVG: 103480 -0.627548 -16.5153 -2.4356 -90.7908 -28.05 -35.3001 72.3107 45.4323 -9.53125 TIMING: 103480 CPU: 325.911, 0.0031109/step Wall: 325.911, 0.0031109/step, 0.342648 hours remaining, 234.855469 MB of memory in use. ENERGY: 103480 3966.2535 20389.3803 14894.8315 267.2246 -202889.2239 2996.6949 121.7627 0.0000 52268.2609 -107984.8154 300.3864 -160253.0763 -107618.2441 299.6291 -54.6417 -27.1985 766569.8529 -12.9576 -12.7363 PRESSURE: 103520 102.131 -72.5457 314.222 -36.8845 -106.345 -127.101 284.201 -88.7837 -221.322 GPRESSURE: 103520 43.9059 -78.9616 275.416 -31.0307 -9.26317 -143.777 278.816 12.5898 -187.96 PRESSAVG: 103520 -15.2211 -42.2366 53.8771 -24.0137 81.723 3.52532 64.4162 79.5761 60.2014 GPRESSAVG: 103520 -8.77835 -39.8803 51.7041 -11.4052 76.3632 4.97042 68.2287 74.4645 59.3697 TIMING: 103520 CPU: 326.036, 0.00311373/step Wall: 326.036, 0.00311373/step, 0.342925 hours remaining, 234.855469 MB of memory in use. ENERGY: 103520 3934.5988 20398.3136 14883.1795 254.6410 -202743.5567 2881.7272 114.5720 0.0000 52267.7877 -108008.7368 300.3837 -160276.5245 -107640.3739 299.3708 -75.1787 -51.1058 767109.5386 42.2344 42.3182 PRESSURE: 103560 120.176 5.83736 134.08 42.295 -91.9003 -9.48201 20.5713 -49.2465 19.0253 GPRESSURE: 103560 260.691 -80.1744 156.877 109.642 -107.886 85.0585 69.0248 -153.675 -11.7596 PRESSAVG: 103560 108.815 -72.1539 161.82 -33.5628 12.9812 -47.8409 88.5319 -41.3355 9.62255 GPRESSAVG: 103560 111.143 -76.9457 166.564 -36.2749 15.0839 -55.9009 83.8742 -49.6666 4.57468 TIMING: 103560 CPU: 326.161, 0.003126/step Wall: 326.161, 0.003126/step, 0.344243 hours remaining, 234.855469 MB of memory in use. ENERGY: 103560 4001.0406 20493.0256 14884.2417 253.0758 -202909.2390 3100.2422 104.7846 0.0000 52054.7191 -108018.1093 299.1592 -160072.8285 -107653.5555 299.2942 15.7669 47.0150 766182.6955 43.8064 43.6004 PRESSURE: 103600 -133.689 -42.69 200.808 -52.502 187.936 -34.2311 39.3965 -147.74 -266.192 GPRESSURE: 103600 -82.4742 -25.0051 205.507 -119.167 172.537 39.6679 -15.3783 -68.6658 -227.22 PRESSAVG: 103600 -43.4879 -70.5829 184.401 -51.5536 48.9905 95.1822 44.4634 6.79051 -5.54461 GPRESSAVG: 103600 -45.3439 -71.586 181.445 -52.5806 50.2472 93.5978 44.4688 30.7101 -5.65371 TIMING: 103600 CPU: 326.285, 0.00310417/step Wall: 326.285, 0.00310416/step, 0.341803 hours remaining, 234.855469 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: 103600 3909.2151 20544.7883 14859.6893 279.2675 -202610.0899 2770.8379 110.9599 0.0000 52115.9578 -108019.3742 299.5111 -160135.3320 -107647.6974 299.2884 -70.6484 -45.7188 767034.7459 -0.0140 -0.2501 PRESSURE: 103640 72.5025 89.9333 -105.231 25.9875 66.7389 17.0171 -186.34 -129.085 -39.0453 GPRESSURE: 103640 113.312 -32.9566 -98.0131 79.1585 79.521 16.9393 -232.311 -79.411 -11.985 PRESSAVG: 103640 11.7543 60.1257 9.89095 18.2197 -47.0808 172.795 -117.061 25.7674 65.0187 GPRESSAVG: 103640 5.11557 59.7225 6.68392 4.70166 -45.4339 172.917 -106.808 15.1052 69.0172 TIMING: 103640 CPU: 326.41, 0.0031095/step Wall: 326.41, 0.0031095/step, 0.342356 hours remaining, 234.855469 MB of memory in use. ENERGY: 103640 4058.0256 20329.2311 14872.5679 256.1330 -203081.2553 3343.1427 114.1941 0.0000 52189.4780 -107918.4829 299.9336 -160107.9609 -107555.6090 299.6460 33.3987 60.2827 766494.1769 9.8974 9.5663 PRESSURE: 103680 -172.588 -15.0812 -44.8452 -142.675 206.446 450.688 -24.8344 329.99 -31.385 GPRESSURE: 103680 -88.2934 -75.1272 -64.9919 -76.3218 144.727 386.312 11.8967 205.859 30.0655 PRESSAVG: 103680 41.1116 21.9518 67.118 -68.5444 -39.3243 139.94 43.2251 9.5282 35.2333 GPRESSAVG: 103680 47.7662 25.3575 70.7771 -55.5294 -43.7075 137.827 42.8954 3.58923 31.4381 TIMING: 103680 CPU: 326.533, 0.00309285/step Wall: 326.533, 0.00309285/step, 0.340489 hours remaining, 234.855469 MB of memory in use. ENERGY: 103680 3869.6086 20383.1376 14801.2985 247.2931 -202884.0122 3198.1141 123.7347 0.0000 52251.6676 -108009.1580 300.2911 -160260.8256 -107653.1996 300.2346 0.8242 28.8330 766839.5900 12.3402 11.8323 PRESSURE: 103720 -252.416 29.9724 -235.989 -84.1971 -398.745 73.4765 -181.378 2.84355 -315.499 GPRESSURE: 103720 -223.488 71.8343 -247.233 -27.5033 -327.164 129.769 -131.767 -67.1173 -333.255 PRESSAVG: 103720 -56.7294 43.759 -125.631 -85.4401 35.4536 142.585 -88.0642 36.8271 -9.25872 GPRESSAVG: 103720 -62.3789 39.1794 -128.586 -78.476 41.0035 152.914 -90.2546 37.8579 -9.50246 TIMING: 103720 CPU: 326.658, 0.00311561/step Wall: 326.658, 0.00311561/step, 0.342959 hours remaining, 234.855469 MB of memory in use. ENERGY: 103720 4004.4731 20560.5877 14893.2603 236.2334 -202469.4991 2812.8962 118.1475 0.0000 51963.9650 -107879.9360 298.6376 -159843.9010 -107531.7430 299.4973 -322.2199 -294.6358 767588.8718 -10.1782 -10.2926 PRESSURE: 103760 -310.795 -52.233 -205.448 -123.567 -220.768 0.0125103 -60.3398 -2.24976 -238.389 GPRESSURE: 103760 -227.145 41.6297 -178.389 -143.854 -259.589 92.9715 -33.79 18.7992 -220.069 PRESSAVG: 103760 4.79023 19.2802 -142.611 -72.3831 -48.1663 -7.298 -49.7915 -40.27 -29.2856 GPRESSAVG: 103760 6.53816 24.8205 -140.165 -85.2105 -54.2092 -16.4022 -53.7118 -32.2152 -24.0743 TIMING: 103760 CPU: 326.782, 0.00311277/step Wall: 326.782, 0.00311277/step, 0.342612 hours remaining, 234.855469 MB of memory in use. ENERGY: 103760 3931.2331 20453.8645 14901.4632 242.6300 -202594.9341 2947.6103 114.6946 0.0000 52075.4136 -107928.0250 299.2781 -160003.4385 -107566.6385 298.9387 -256.6506 -235.6011 767190.7834 -24.2205 -23.9151 PRESSURE: 103800 56.7838 57.3738 26.6533 39.6343 12.4349 -92.3872 183.856 4.88481 -515.269 GPRESSURE: 103800 80.7545 -48.5366 21.616 21.9791 147.616 -59.1361 102.574 25.9279 -577.165 PRESSAVG: 103800 -44.0961 61.9523 -89.2541 26.8678 -48.8273 37.2463 72.7597 84.0245 7.16264 GPRESSAVG: 103800 -46.3856 65.0282 -92.3133 23.6658 -42.8552 42.5143 76.2412 76.5762 6.14792 TIMING: 103800 CPU: 326.908, 0.00314325/step Wall: 326.908, 0.00314326/step, 0.345933 hours remaining, 234.855469 MB of memory in use. ENERGY: 103800 3962.4420 20561.5393 14892.4245 254.2059 -202689.1640 2970.7702 122.0640 0.0000 52045.5510 -107880.1670 299.1065 -159925.7181 -107524.5982 299.2738 -148.6833 -116.2648 767517.9544 -28.5869 -27.6976 PRESSURE: 103840 -107.176 -88.9529 39.0664 -53.6725 -76.2162 -186.552 114.581 -28.9499 193.605 GPRESSURE: 103840 -17.0349 51.782 78.6867 20.9073 -137.25 -178.533 110.067 -46.5115 245.054 PRESSAVG: 103840 2.31838 -26.0573 -12.2922 -14.4572 81.4252 82.5292 106.53 206.502 -38.2942 GPRESSAVG: 103840 0.146411 -20.7281 -11.4569 -15.4557 81.0097 79.2583 105.059 203.346 -36.5043 TIMING: 103840 CPU: 327.033, 0.00312607/step Wall: 327.033, 0.00312607/step, 0.344006 hours remaining, 234.855469 MB of memory in use. ENERGY: 103840 4025.1949 20584.6107 14992.7851 238.0388 -202669.9551 2881.3849 118.8587 0.0000 51898.6393 -107930.4427 298.2622 -159829.0819 -107577.3319 299.3112 3.4044 30.2561 765587.0533 15.1498 14.8839 PRESSURE: 103880 294.766 -226.369 14.4313 -155.392 340.798 -113.542 14.2473 75.9751 314.086 GPRESSURE: 103880 338.851 -183.858 -24.803 -99.7992 436.093 -103.83 -55.092 97.9967 269.682 PRESSAVG: 103880 45.249 -41.8118 -32.3017 10.2168 -23.7575 -147.849 0.804664 49.5168 -14.3182 GPRESSAVG: 103880 49.3589 -45.7365 -25.201 15.7374 -19.9568 -138.15 1.18186 49.4868 -20.6445 TIMING: 103880 CPU: 327.157, 0.00308753/step Wall: 327.157, 0.00308753/step, 0.339732 hours remaining, 234.855469 MB of memory in use. ENERGY: 103880 3923.7285 20379.2235 14944.5962 259.3051 -202920.0467 3092.3000 113.2637 0.0000 52267.1950 -107940.4347 300.3803 -160207.6297 -107577.6382 299.8844 316.5501 348.2087 765052.6222 2.3911 2.9192 PRESSURE: 103920 -64.28 -49.365 172.252 3.1517 -51.6267 -139.183 127.599 -36.8171 189.736 GPRESSURE: 103920 -66.6858 -33.0381 195.116 -11.2456 -59.7613 -178.698 71.7871 -19.1145 275.094 PRESSAVG: 103920 -6.65341 -82.3636 86.3156 -12.9676 -1.74852 -152.053 53.2246 -12.8129 -32.5817 GPRESSAVG: 103920 -5.82602 -90.2252 83.1533 -20.5133 -10.4952 -153.696 44.223 -10.0828 -25.7984 TIMING: 103920 CPU: 327.281, 0.00309801/step Wall: 327.281, 0.00309801/step, 0.34085 hours remaining, 234.855469 MB of memory in use. ENERGY: 103920 3918.9851 20385.7410 14927.7275 250.8847 -202697.9063 2939.8535 114.3574 0.0000 52211.5913 -107948.7658 300.0607 -160160.3571 -107584.5004 299.1702 24.6096 49.5490 767021.8667 -13.6612 -14.0399 PRESSURE: 103960 -43.2471 46.9189 60.2835 33.1786 146.407 308.881 -9.88791 372.031 27.8261 GPRESSURE: 103960 74.5419 -110.115 80.8903 79.5458 202.447 281.089 119.62 222.359 -30.5251 PRESSAVG: 103960 27.735 -79.5918 64.6524 -68.1067 50.6895 -59.4309 1.03438 28.943 39.8466 GPRESSAVG: 103960 30.4581 -75.61 61.7757 -43.344 53.7059 -57.0872 16.908 22.674 33.2502 TIMING: 103960 CPU: 327.404, 0.00308872/step Wall: 327.404, 0.00308872/step, 0.339794 hours remaining, 234.855469 MB of memory in use. ENERGY: 103960 4002.5906 20375.6323 14961.2821 248.0178 -202679.4281 3149.0267 111.4166 0.0000 51943.6993 -107887.7626 298.5212 -159831.4619 -107527.3050 299.4606 43.6621 82.1547 766574.5073 39.4237 39.1381 PRESSURE: 104000 -100.28 -73.7419 309.203 -165.536 -46.3592 7.6955 258.579 -0.145245 -20.9913 GPRESSURE: 104000 -20.0908 -120.634 224.783 -131.934 -77.6158 7.65141 201.883 -122.031 9.89632 PRESSAVG: 104000 -17.312 -98.9196 143.394 -151.355 9.99123 -5.10969 75.4753 24.7871 -45.9198 GPRESSAVG: 104000 -19.9139 -105.771 137.339 -164.426 4.27684 -7.41964 69.7323 30.682 -37.4463 TIMING: 104000 CPU: 327.53, 0.00315739/step Wall: 327.53, 0.00315738/step, 0.347312 hours remaining, 234.855469 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: 104000 3949.6200 20479.1430 14997.3894 260.4167 -202524.8199 3038.4335 109.4505 0.0000 51852.0433 -107838.3236 297.9944 -159690.3669 -107478.3247 298.8783 -55.8769 -29.2701 767909.8929 -17.7469 -17.6945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 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: 104040 8.33689 124.792 -94.0078 35.1492 294.249 96.3432 -122.15 18.5512 229.84 GPRESSURE: 104040 27.4158 143.746 31.9159 -26.0377 299.364 103.696 -84.169 47.9205 293.501 PRESSAVG: 104040 4.20443 10.7971 8.1159 -78.3429 67.1835 -17.0713 -31.0325 -85.2726 69.4937 GPRESSAVG: 104040 4.19225 17.7837 26.6017 -83.5073 68.7446 -19.337 -37.9444 -86.1385 66.1274 TIMING: 104040 CPU: 328.19, 0.0164778/step Wall: 328.19, 0.0164778/step, 1.81237 hours remaining, 234.855469 MB of memory in use. ENERGY: 104040 3994.6197 20369.3414 14905.9443 237.0230 -203036.4731 3408.8305 111.3250 0.0000 52137.7755 -107871.6137 299.6365 -160009.3892 -107506.2778 299.0233 177.4753 206.7603 767114.4605 46.9606 46.3548 PRESSURE: 104080 107.462 -29.7372 164.768 -108.42 119.399 63.9405 168.933 41.5619 -405.847 GPRESSURE: 104080 53.6638 -21.5343 113.483 -74.3756 147.025 63.7393 48.2534 -121.733 -284.279 PRESSAVG: 104080 10.9739 117.732 97.2115 18.8088 56.8522 116.135 76.7346 62.038 18.5101 GPRESSAVG: 104080 10.7248 106.867 87.2093 25.1829 57.0244 107.162 78.6607 63.5056 19.8932 TIMING: 104080 CPU: 328.314, 0.00310055/step Wall: 328.314, 0.00310055/step, 0.340991 hours remaining, 234.855469 MB of memory in use. ENERGY: 104080 3985.2167 20449.1154 14893.9473 268.6966 -203050.6033 3371.2866 104.1035 0.0000 52098.3017 -107879.9355 299.4097 -159978.2372 -107522.1457 299.2053 -59.6622 -27.8635 767856.9641 28.7787 29.2141 PRESSURE: 104120 174.536 183.855 -129.822 176.041 -2.11247 29.3752 -87.0437 58.629 291.297 GPRESSURE: 104120 168.263 133.492 18.8652 168.466 169.402 19.1004 -78.7701 101.335 215.265 PRESSAVG: 104120 -20.3124 -40.0074 58.669 -71.3994 -18.5144 79.5989 85.6287 91.8654 9.57867 GPRESSAVG: 104120 -21.5913 -31.6219 59.0269 -73.6862 -11.2645 79.7811 92.2775 99.1113 0.608538 TIMING: 104120 CPU: 328.439, 0.0031234/step Wall: 328.439, 0.0031234/step, 0.34347 hours remaining, 234.855469 MB of memory in use. ENERGY: 104120 3990.5335 20324.8067 14853.8050 255.7904 -202619.7606 3202.0166 106.3111 0.0000 52002.3148 -107884.1825 298.8580 -159886.4973 -107525.4019 299.0253 154.5735 184.3096 767386.2114 -9.7494 -10.7491 PRESSURE: 104160 160.085 4.19104 132.623 19.0516 119.15 -251.261 199.191 -173.298 282.341 GPRESSURE: 104160 213.254 -46.1664 103.864 27.1018 130.337 -269.078 211.055 -157.429 313.144 PRESSAVG: 104160 -37.0898 33.3457 -13.3422 30.3088 -19.4733 -28.744 37.4031 15.2661 -30.5254 GPRESSAVG: 104160 -35.8068 34.0957 -15.6454 33.1912 -30.7142 -22.668 40.5536 4.46788 -19.4868 TIMING: 104160 CPU: 328.563, 0.00311423/step Wall: 328.563, 0.00311423/step, 0.342427 hours remaining, 234.855469 MB of memory in use. ENERGY: 104160 3975.8576 20321.7268 14989.2078 234.8988 -202800.2267 3197.4084 98.8185 0.0000 52028.4240 -107953.8848 299.0081 -159982.3087 -107593.0762 298.9141 187.1921 218.9117 767541.9867 -29.0295 -28.6693 PRESSURE: 104200 -169.443 -31.5607 54.7395 -9.99563 173.114 62.9726 71.8858 148.303 -136.628 GPRESSURE: 104200 -174.43 91.8569 48.1806 36.7154 187.791 55.401 -20.8227 138.835 -43.6489 PRESSAVG: 104200 -21.1175 49.0327 7.58545 66.252 -68.5707 -133.451 51.4792 -48.6268 -44.1163 GPRESSAVG: 104200 -30.2193 54.4104 11.7743 70.8926 -57.0815 -134.006 35.5109 -44.402 -46.4547 TIMING: 104200 CPU: 328.687, 0.00309297/step Wall: 328.687, 0.00309297/step, 0.340054 hours remaining, 234.855469 MB of memory in use. ENERGY: 104200 4006.4669 20294.0562 14855.2956 257.9638 -202366.8264 2958.0442 109.8444 0.0000 51919.9454 -107965.2100 298.3846 -159885.1554 -107603.7639 299.3176 -44.3190 -10.0957 768875.9902 -44.6015 -44.5852 PRESSURE: 104240 -318.469 43.4146 63.9093 74.5256 -351.429 -16.0765 94.3007 29.4138 -135.447 GPRESSURE: 104240 -339.911 2.56819 91.4231 85.3461 -220.569 -32.4606 -91.7972 -151.713 -157.194 PRESSAVG: 104240 -31.1145 1.39595 39.9658 35.9265 -57.6524 -35.323 61.8178 37.1061 -1.21063 GPRESSAVG: 104240 -14.6595 -7.46621 35.4591 33.3483 -66.4364 -37.7792 73.7121 41.0552 -9.37935 TIMING: 104240 CPU: 328.811, 0.00310872/step Wall: 328.811, 0.00310873/step, 0.341753 hours remaining, 234.855469 MB of memory in use. ENERGY: 104240 4003.0538 20428.1926 14815.1046 236.4223 -202504.3751 2900.5655 103.0776 0.0000 52077.2307 -107940.7280 299.2886 -160017.9587 -107584.5129 299.0872 -268.4484 -239.2248 767202.8492 -29.9925 -30.1584 PRESSURE: 104280 -60.1766 -0.876608 171.588 49.1484 -139.592 -16.5398 182.176 -26.965 -221.624 GPRESSURE: 104280 -72.0915 -23.7396 124.665 111.99 -88.4027 40.9381 218.769 -59.6624 -181.121 PRESSAVG: 104280 -7.21347 -13.9985 76.3953 31.0483 73.3262 9.31001 96.4712 23.35 -22.2249 GPRESSAVG: 104280 -18.2963 -17.8047 84.6133 31.1397 82.6541 11.2905 93.247 23.7518 -21.2177 TIMING: 104280 CPU: 328.934, 0.00307387/step Wall: 328.934, 0.00307387/step, 0.337887 hours remaining, 234.855469 MB of memory in use. ENERGY: 104280 3966.8249 20517.8936 14860.0454 258.1853 -202625.1250 2912.7270 106.0434 0.0000 52092.8493 -107910.5561 299.3783 -160003.4055 -107553.7219 299.3889 -140.4640 -113.8717 766925.9415 14.6293 14.3800 LDB: ============= START OF LOAD BALANCING ============== 342.13 LDB: ============== END OF LOAD BALANCING =============== 342.131 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 342.132 PRESSURE: 104320 175.252 -40.1378 -149.608 1.2029 30.4203 27.0685 -158.251 16.1614 329.23 GPRESSURE: 104320 264.125 22.5586 -194.326 -115.805 145.69 32.9423 -83.0206 56.2633 208.342 PRESSAVG: 104320 36.7831 -26.0163 8.2261 24.5932 0.885462 72.1587 4.44559 54.3626 -9.55895 GPRESSAVG: 104320 46.8512 -17.9192 3.46336 8.11788 -10.8852 70.0058 7.47149 50.4974 -10.0116 TIMING: 104320 CPU: 329.062, 0.00319472/step Wall: 329.062, 0.00319472/step, 0.351135 hours remaining, 234.593750 MB of memory in use. ENERGY: 104320 3994.5580 20351.8965 14860.8705 228.8485 -202730.9632 3074.7103 112.4004 0.0000 52173.0757 -107934.6032 299.8394 -160107.6789 -107575.6113 299.6885 178.3007 206.0520 767259.9864 9.3699 8.6515 PRESSURE: 104360 111.6 -298.465 -152.864 -307.188 -38.0108 21.9217 -123.203 53.9923 -190.555 GPRESSURE: 104360 85.1266 -231.499 -81.189 -278.668 22.5495 -37.2347 -70.0138 101.494 -132.541 PRESSAVG: 104360 -0.0988669 -93.607 4.96415 -70.0976 -60.5112 80.7753 19.6621 94.5066 -13.9469 GPRESSAVG: 104360 -7.96975 -101.229 -5.79642 -61.6038 -51.7472 83.5052 13.9172 92.3903 -12.4247 TIMING: 104360 CPU: 329.185, 0.00307567/step Wall: 329.185, 0.00307567/step, 0.338016 hours remaining, 234.796875 MB of memory in use. ENERGY: 104360 3941.7759 20513.7173 14913.3575 251.9451 -202473.8732 2881.0279 109.0881 0.0000 51985.5133 -107877.4481 298.7615 -159862.9614 -107517.7335 299.3532 -38.9888 -8.2884 767837.4046 -24.8523 -24.0472 LDB: ============= START OF LOAD BALANCING ============== 342.442 LDB: Largest compute 6987 load 0.031676 is 16.2% of average load 0.195228 LDB: Average compute 0.004392 is 2.2% of average load 0.195228 LDB: TIME 342.445 LOAD: AVG 0.195228 MAX 0.215551 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.797 MB LDB: TIME 342.446 LOAD: AVG 0.195228 MAX 0.215551 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.906 MB LDB: TIME 342.446 LOAD: AVG 0.195228 MAX 0.215551 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.906 MB LDB: ============== END OF LOAD BALANCING =============== 342.448 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 342.453 PRESSURE: 104400 -341.299 83.0799 -25.431 45.1845 146.506 27.1812 7.99196 20.9525 -218.288 GPRESSURE: 104400 -239.867 184.388 -103.888 59.192 63.7064 22.9322 -4.24596 0.694395 -164.165 PRESSAVG: 104400 -130.971 -92.4904 -38.9151 -120.381 34.7142 38.2653 2.74116 55.5778 -9.53838 GPRESSAVG: 104400 -131.214 -79.995 -29.6641 -117.4 31.6954 43.3786 -0.259592 56.9931 -7.47103 TIMING: 104400 CPU: 329.32, 0.00336572/step Wall: 329.32, 0.00336572/step, 0.369855 hours remaining, 234.593750 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: 104400 3995.1734 20367.4396 14960.8980 263.9857 -202531.2083 2940.8520 110.2325 0.0000 52040.0903 -107852.5366 299.0751 -159892.6269 -107492.0437 298.7437 -137.6935 -113.4421 768437.5956 -35.2649 -35.6631 PRESSURE: 104440 -175.01 -31.904 -121.228 -80.554 -68.8573 15.5064 -166.774 22.4898 -124.56 GPRESSURE: 104440 -214.023 -16.7481 -137.005 -158.574 6.02871 126.018 -79.5114 16.6162 -44.0617 PRESSAVG: 104440 -138.743 12.1615 -0.798524 -33.1302 24.287 36.7681 -18.5032 27.9998 1.74001 GPRESSAVG: 104440 -137.39 1.33433 1.0439 -37.2154 26.2079 37.9524 -14.369 24.2866 0.940149 TIMING: 104440 CPU: 329.444, 0.0031225/step Wall: 329.444, 0.0031225/step, 0.343093 hours remaining, 234.593750 MB of memory in use. ENERGY: 104440 3933.1065 20373.8705 14903.0589 254.1639 -202406.1807 2767.2980 113.3737 0.0000 52184.8982 -107876.4110 299.9073 -160061.3091 -107507.1184 298.9608 -122.8090 -84.0185 768395.9315 -37.5719 -36.7474 PRESSURE: 104480 -87.4529 -110.896 172.532 -150.179 98.865 65.3763 92.6797 131.436 -110.551 GPRESSURE: 104480 -6.93247 -107.699 172.588 -143.918 125.208 129.988 199.41 10.1006 -147.797 PRESSAVG: 104480 -64.67 -55.5173 109.194 -96.6462 34.631 83.289 46.4585 116.937 91.1215 GPRESSAVG: 104480 -62.3234 -48.8365 112.898 -89.8051 33.3993 87.512 47.8395 114.546 90.248 TIMING: 104480 CPU: 329.569, 0.00311111/step Wall: 329.569, 0.00311111/step, 0.341808 hours remaining, 234.593750 MB of memory in use. ENERGY: 104480 3957.0175 20264.7721 14873.2625 273.9473 -202706.2765 3113.4940 111.7671 0.0000 52107.1654 -108004.8506 299.4606 -160112.0160 -107625.3225 298.9678 -33.0463 -9.8405 767166.1895 20.3609 20.4413 PRESSURE: 104520 122.219 151.078 8.16648 113.667 -78.3463 -304.37 -55.1598 -220.417 -55.4607 GPRESSURE: 104520 63.0089 15.211 -59.4013 183.674 -0.282815 -155.855 -70.9181 -113.624 25.5838 PRESSAVG: 104520 -0.0167016 -69.7363 126.569 -108.243 -84.8328 -51.3267 50.0881 18.7279 -22.7665 GPRESSAVG: 104520 -0.124354 -76.5827 121.165 -107.888 -87.397 -67.8406 51.5618 17.1986 -19.1257 TIMING: 104520 CPU: 329.693, 0.00310049/step Wall: 329.693, 0.00310049/step, 0.340607 hours remaining, 234.593750 MB of memory in use. ENERGY: 104520 3997.9663 20349.7262 14862.4502 231.0445 -202748.1783 2933.9591 112.1010 0.0000 52270.0498 -107990.8812 300.3967 -160260.9310 -107627.6250 299.0072 -3.8626 29.4366 768108.9590 -35.8720 -35.5490 PRESSURE: 104560 427.995 235.798 -196.461 210.874 598.432 86.6057 -218.706 196.348 128.764 GPRESSURE: 104560 462.552 181.951 -128.504 146.329 634.599 85.2136 -147.892 88.4402 108.408 PRESSAVG: 104560 44.0152 26.8304 26.9075 -0.844787 -47.88 -49.0288 -11.4533 43.6861 -41.7054 GPRESSAVG: 104560 41.686 27.3836 29.8564 -2.13245 -41.985 -44.9344 -10.522 49.4579 -45.7013 TIMING: 104560 CPU: 329.817, 0.00309507/step Wall: 329.817, 0.00309507/step, 0.339977 hours remaining, 234.593750 MB of memory in use. ENERGY: 104560 3907.7971 20389.4570 14852.1995 255.2992 -203010.3375 3353.3798 109.0064 0.0000 52122.5519 -108020.6466 299.5490 -160143.1985 -107647.2948 299.1940 385.0635 401.8530 767790.2961 -15.1901 -15.3334 PRESSURE: 104600 150.561 -60.3794 -11.9797 -82.1969 41.6326 -311.396 9.81798 -153.046 205.432 GPRESSURE: 104600 100.987 -110.175 -5.06392 -12.0225 194.776 -266.924 -23.6359 -72.0308 188.694 PRESSAVG: 104600 -15.5336 1.05103 -60.6828 -21.777 57.7448 -136.694 -63.3984 -1.04527 34.1381 GPRESSAVG: 104600 -13.253 -1.43507 -62.1984 -15.7238 56.4858 -128.639 -67.2933 -6.84896 33.4778 TIMING: 104600 CPU: 329.941, 0.00309709/step Wall: 329.941, 0.00309709/step, 0.340164 hours remaining, 234.593750 MB of memory in use. ENERGY: 104600 3988.4991 20495.6906 14855.0319 249.1402 -202973.6068 3304.0144 113.1771 0.0000 51970.3700 -107997.6835 298.6744 -159968.0535 -107630.9722 299.4432 132.5417 161.4858 767959.9526 25.4498 25.5702 PRESSURE: 104640 -190.504 254.558 -128.697 236.356 106.066 -73.5954 -57.3455 29.4018 -187.868 GPRESSURE: 104640 -88.9951 197.072 -48.2161 272.597 3.18396 -23.4954 -166.847 101.42 -86.263 PRESSAVG: 104640 -67.1314 169.752 -51.5463 148.722 130.71 -192.063 0.11018 -44.8631 -9.89949 GPRESSAVG: 104640 -74.6036 164.303 -50.5653 141.714 132.132 -197.822 -1.19974 -34.0501 -4.53339 TIMING: 104640 CPU: 330.065, 0.00310941/step Wall: 330.065, 0.00310941/step, 0.341482 hours remaining, 234.593750 MB of memory in use. ENERGY: 104640 3890.2802 20513.7395 14894.7639 252.5533 -202416.2771 2732.8645 114.3362 0.0000 51959.7770 -108057.9624 298.6136 -160017.7394 -107692.9737 299.1223 -90.7688 -57.3581 769207.0528 17.8929 17.6649 PRESSURE: 104680 -102.251 -221.205 -194.713 -260.813 448.433 -151.038 -84.1612 -140.472 545.198 GPRESSURE: 104680 -36.0883 -212.281 -228.376 -111.273 468.071 -92.7968 9.86957 -226.222 547.916 PRESSAVG: 104680 -111.579 105.026 -102.567 76.7712 109.514 67.7406 -17.1375 124.454 31.8697 GPRESSAVG: 104680 -99.9067 114.959 -104.088 82.5606 101.08 67.0713 -14.8576 111.214 27.4368 TIMING: 104680 CPU: 330.188, 0.00308063/step Wall: 330.188, 0.00308063/step, 0.338287 hours remaining, 234.593750 MB of memory in use. ENERGY: 104680 3941.5325 20357.3483 14919.3249 255.3561 -203116.1190 3428.3620 103.8794 0.0000 52010.0084 -108100.3074 298.9022 -160110.3158 -107739.8783 298.4549 297.1265 326.6331 767549.9855 9.9349 9.5367 PRESSURE: 104720 142.508 -177.016 190.884 -171.581 163.442 83.864 256.57 67.7984 -365.811 GPRESSURE: 104720 155.054 -253.014 165.613 -117.068 157.072 3.14633 324.367 128.771 -275.228 PRESSAVG: 104720 -49.8781 -25.0432 -39.5769 -44.0668 102.595 51.2202 54.2683 46.1821 -10.8946 GPRESSAVG: 104720 -58.7513 -32.1466 -34.3967 -52.6883 108.74 50.3567 49.5803 51.6011 -7.34987 TIMING: 104720 CPU: 330.311, 0.00307183/step Wall: 330.311, 0.00307184/step, 0.337288 hours remaining, 234.593750 MB of memory in use. ENERGY: 104720 3965.5457 20174.8003 14895.7029 237.1528 -202700.6541 3109.1909 109.0413 0.0000 52064.6463 -108144.5739 299.2162 -160209.2202 -107781.0587 298.4394 -19.9539 12.2998 768000.1686 13.9407 14.2131 PRESSURE: 104760 305.657 -191.907 -0.54753 -150.195 -299.207 -50.9753 6.02653 -87.1161 159.025 GPRESSURE: 104760 219.055 -170.131 11.3565 -78.2787 -123.387 -145.416 90.1693 9.81072 133.396 PRESSAVG: 104760 -42.8962 -112.153 -2.7365 -89.2647 -71.39 105.871 24.5164 72.2258 -35.2499 GPRESSAVG: 104760 -34.3534 -102.548 -14.774 -89.6502 -77.5269 111.398 39.2778 70.0664 -38.6899 TIMING: 104760 CPU: 330.435, 0.00308905/step Wall: 330.435, 0.00308905/step, 0.339143 hours remaining, 234.593750 MB of memory in use. ENERGY: 104760 3967.9250 20596.6453 14929.2194 247.1266 -202733.7982 2794.9317 110.4982 0.0000 51895.6736 -108191.7784 298.2451 -160087.4520 -107848.1164 298.4031 55.1585 76.3543 768766.7700 -49.8454 -50.1901 PRESSURE: 104800 12.9476 -16.446 -258.454 -26.3224 -57.8442 29.8381 -254.415 31.9265 -153.034 GPRESSURE: 104800 -33.0165 -191.265 -253.213 -127.164 110.711 -9.50989 -74.7932 145.513 -187.4 PRESSAVG: 104800 -74.5655 -69.6673 11.3711 -44.2539 106.863 -23.042 10.0975 -42.8976 -21.0588 GPRESSAVG: 104800 -88.6627 -75.0375 15.5435 -44.0852 118.763 -22.9036 1.99747 -39.3897 -19.3878 TIMING: 104800 CPU: 330.56, 0.00313623/step Wall: 330.56, 0.00313623/step, 0.344289 hours remaining, 234.593750 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: 104800 4010.0675 20415.3505 14893.2111 244.4592 -202736.0498 2838.1619 113.5910 0.0000 52145.5574 -108075.6512 299.6812 -160221.2086 -107712.0755 299.1558 -65.9767 -36.5682 766636.6788 3.7463 3.5708 PRESSURE: 104840 -586.365 -17.3108 -137.119 -95.4735 31.5229 114.079 -140.621 169.788 -37.1743 GPRESSURE: 104840 -438.134 0.907418 -47.1232 -64.6176 -64.1907 164.154 -175.982 102.966 -4.85452 PRESSAVG: 104840 -77.4695 16.7182 -58.3412 -34.7436 54.5477 14.4963 -48.7043 46.5481 -13.3179 GPRESSAVG: 104840 -63.4528 11.2852 -55.667 -30.2352 42.9414 12.3059 -60.5939 47.9401 -15.7006 TIMING: 104840 CPU: 330.685, 0.00311708/step Wall: 330.685, 0.00311708/step, 0.342151 hours remaining, 234.593750 MB of memory in use. ENERGY: 104840 3974.2061 20532.4142 14799.7820 243.4160 -202433.9513 2656.9517 118.3923 0.0000 52067.9596 -108040.8294 299.2353 -160108.7889 -107673.9897 298.8326 -197.3387 -169.0597 768143.9223 -12.0799 -12.0707 PRESSURE: 104880 228.871 36.1441 80.0515 -15.9253 -349.04 -130.552 14.076 -102.948 -70.8151 GPRESSURE: 104880 143.456 45.6104 59.4506 -32.6289 -263.156 -109.659 -31.0451 -122.591 -12.0793 PRESSAVG: 104880 49.226 55.3506 50.6478 -12.1587 -32.6507 -94.5536 15.8767 -48.836 37.216 GPRESSAVG: 104880 38.5774 67.9472 49.1225 -12.2242 -29.5254 -94.0685 28.4885 -45.3524 42.0678 TIMING: 104880 CPU: 330.81, 0.00312101/step Wall: 330.81, 0.00312101/step, 0.342548 hours remaining, 234.593750 MB of memory in use. ENERGY: 104880 3987.3090 20617.1255 14846.1880 256.2782 -202865.6878 3163.1273 116.7815 0.0000 51877.7972 -108001.0811 298.1424 -159878.8783 -107638.1238 298.9485 -63.6614 -43.9263 767699.4298 17.9304 17.0399 PRESSURE: 104920 -125.083 -173.911 -32.6196 -175.849 -312.71 9.04292 -131.59 -0.646565 -104.746 GPRESSURE: 104920 -43.5226 -34.138 54.6058 -177.483 -316.074 -27.5899 -8.71013 31.8214 -83.4749 PRESSAVG: 104920 28.7292 9.66267 92.7896 -18.6606 -137.44 -31.1758 16.2231 -20.2806 8.66491 GPRESSAVG: 104920 32.4115 0.238318 91.551 -17.4351 -138.525 -37.7357 15.13 -22.6825 6.13583 TIMING: 104920 CPU: 330.933, 0.00308922/step Wall: 330.933, 0.00308922/step, 0.339025 hours remaining, 234.593750 MB of memory in use. ENERGY: 104920 3937.0455 20648.7465 14855.9259 266.3612 -202721.1761 2761.0147 120.1233 0.0000 52133.0603 -107998.8987 299.6094 -160131.9591 -107639.7713 299.1391 -180.8465 -147.6906 769101.8827 -33.3486 -33.3258 PRESSURE: 104960 -76.4029 81.8594 128.122 100.852 -426.934 -117.349 33.7419 -76.9328 60.5162 GPRESSURE: 104960 -132.585 -66.5957 104.057 36.758 -312.318 -246.566 -15.4619 -2.06973 87.8265 PRESSAVG: 104960 123.301 -76.0576 122.771 -60.4826 -99.9748 -57.7138 19.0227 -38.4644 13.7556 GPRESSAVG: 104960 130.626 -71.8371 123.598 -66.3574 -107.053 -52.7385 18.5184 -34.725 12.9598 TIMING: 104960 CPU: 331.058, 0.00310802/step Wall: 331.058, 0.00310802/step, 0.341054 hours remaining, 234.593750 MB of memory in use. ENERGY: 104960 3920.8621 20528.7991 14912.7861 246.7661 -202592.2436 2797.3134 118.0430 0.0000 52068.2980 -107999.3757 299.2372 -160067.6737 -107631.6686 299.0548 -147.6069 -119.0254 767804.5832 12.3605 12.1774 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: 105000 -116.51 -233.246 150.495 -220.569 -35.9957 -249.422 107.85 -199.21 190.223 GPRESSURE: 105000 30.5382 -183.917 166.865 -195.193 -120.516 -226.243 41.9843 -216.576 228.148 PRESSAVG: 105000 170.39 -29.8435 50.1678 -7.10289 -28.7295 -138.003 -17.2511 -87.0081 15.9001 GPRESSAVG: 105000 163.62 -35.2647 57.2448 -6.63252 -22.7535 -136.102 -26.087 -90.3086 15.9738 TIMING: 105000 CPU: 331.286, 0.00570049/step Wall: 331.286, 0.00570048/step, 0.62547 hours remaining, 234.593750 MB of memory in use. ENERGY: 105000 3951.0372 20431.2819 14883.9346 251.5697 -202643.9614 2920.9056 116.3896 0.0000 52033.5573 -108055.2855 299.0376 -160088.8428 -107692.2428 298.9236 12.5723 46.0567 766528.0472 52.5202 52.2800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 PRESSURE: 105040 -146.755 149.401 -393.346 126.458 -109.987 -210.587 -428.936 -162.978 123.806 GPRESSURE: 105040 -180.733 32.452 -390.381 152.567 -16.2569 -203.961 -269.287 -163.765 157.539 PRESSAVG: 105040 37.6833 41.6627 50.2011 38.1243 -117.103 -113.415 13.264 -60.6459 -34.9015 GPRESSAVG: 105040 41.7412 44.863 51.2767 44.1544 -115.315 -116.364 18.8846 -69.9267 -39.5302 TIMING: 105040 CPU: 331.413, 0.00318756/step Wall: 331.413, 0.00318756/step, 0.349711 hours remaining, 234.593750 MB of memory in use. ENERGY: 105040 3983.3017 20389.9711 14904.5640 255.4127 -202802.2014 3041.8359 110.1486 0.0000 52050.1859 -108066.7816 299.1331 -160116.9674 -107701.9388 298.4336 -44.3118 -13.1503 765294.5395 -38.1071 -37.7012 PRESSURE: 105080 -5.79897 66.5746 192.512 -3.2515 -281.706 -45.1047 216.071 24.8656 -109.339 GPRESSURE: 105080 60.0532 62.203 186.858 -30.4091 -319.605 -59.6837 207.784 190.933 -60.6793 PRESSAVG: 105080 -25.1535 32.0225 -23.4936 -14.8195 23.2669 -79.6738 -35.076 -31.4067 33.9667 GPRESSAVG: 105080 -26.9382 29.607 -27.3805 -14.56 16.8556 -85.7879 -50.7954 -21.451 40.3889 TIMING: 105080 CPU: 331.538, 0.00311543/step Wall: 331.538, 0.00311543/step, 0.341762 hours remaining, 234.593750 MB of memory in use. ENERGY: 105080 3997.9343 20623.8926 14937.0109 233.3634 -202744.6922 2734.0065 105.8781 0.0000 52105.5488 -108007.0577 299.4513 -160112.6064 -107647.3096 299.2078 -132.2812 -106.7438 765561.5960 10.6934 10.1021 PRESSURE: 105120 -246.731 -144.787 -357.193 -194.111 -106.642 -115.728 -285.974 -17.285 -382.709 GPRESSURE: 105120 -284.237 -123.355 -368.268 -108.637 9.17679 -52.6989 -223.341 -97.6195 -363.271 PRESSAVG: 105120 -87.0372 -129.034 -48.4195 -190.517 61.0704 -127.96 1.69788 -35.7461 -110.932 GPRESSAVG: 105120 -88.0063 -129.027 -48.3366 -193.602 67.3961 -122.497 22.4625 -31.4202 -116.342 TIMING: 105120 CPU: 331.661, 0.00308871/step Wall: 331.661, 0.00308871/step, 0.338797 hours remaining, 234.593750 MB of memory in use. ENERGY: 105120 4031.5237 20586.9541 14983.0410 255.1256 -202439.6825 2560.0419 108.2516 0.0000 51897.0531 -108017.6915 298.2531 -159914.7446 -107671.1383 299.2553 -245.3609 -212.7771 765920.1881 -45.6331 -45.6505 PRESSURE: 105160 15.7739 -28.2076 -155.857 -61.3468 93.1304 45.8662 -38.9606 40.1972 282.445 GPRESSURE: 105160 143.435 -1.21542 -246.527 -127.251 13.2544 36.8257 -54.9221 0.396933 301.546 PRESSAVG: 105160 -36.1074 -69.7885 -106.974 -113.901 24.9837 -64.8745 -2.14994 -11.0967 -1.40165 GPRESSAVG: 105160 -30.5583 -60.9469 -121.274 -117.16 17.7523 -61.4924 -13.0115 -13.4192 -0.096108 TIMING: 105160 CPU: 331.786, 0.00311144/step Wall: 331.786, 0.00311144/step, 0.341256 hours remaining, 234.593750 MB of memory in use. ENERGY: 105160 3974.0889 20568.5003 14895.1029 258.2889 -202803.9524 3018.7869 113.0145 0.0000 51998.3522 -107977.8178 298.8352 -159976.1700 -107613.7272 299.3571 130.4498 152.7450 764949.7428 -4.1751 -4.3007 PRESSURE: 105200 187.777 27.5451 35.6339 12.9898 32.0993 45.2674 83.6762 -63.8205 -49.0334 GPRESSURE: 105200 117.227 82.0323 83.6538 34.8544 214.788 24.1883 -7.11196 -159.824 -45.8503 PRESSAVG: 105200 -40.2538 -3.42856 -84.8324 -32.451 44.6787 93.2379 -13.0947 26.4468 33.9418 GPRESSAVG: 105200 -53.4534 -8.94641 -74.3789 -35.4904 54.5592 93.0086 -4.82728 25.0756 37.4635 TIMING: 105200 CPU: 331.909, 0.00307373/step Wall: 331.909, 0.00307373/step, 0.337085 hours remaining, 234.593750 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: 105200 4015.2840 20524.8244 14868.3851 249.3014 -202748.0235 2926.1897 114.9314 0.0000 52060.4345 -107988.6729 299.1920 -160049.1074 -107627.5861 299.1861 56.9477 95.3884 764661.7837 12.7889 12.8564 PRESSURE: 105240 195.29 -40.0804 -71.1355 -33.8706 8.69043 318.347 -83.2195 144.831 84.9511 GPRESSURE: 105240 252.741 -24.6434 -115.715 12.8492 14.0826 299.005 13.0012 180.558 104.253 PRESSAVG: 105240 -5.42507 -78.897 29.1192 -75.2376 -95.2843 62.1937 43.0286 -88.1484 41.2774 GPRESSAVG: 105240 1.24164 -66.1797 37.318 -72.684 -97.0484 57.9276 41.9844 -91.2421 36.5017 TIMING: 105240 CPU: 332.032, 0.00308759/step Wall: 332.032, 0.00308759/step, 0.338571 hours remaining, 234.593750 MB of memory in use. ENERGY: 105240 3961.5690 20596.7569 14916.4098 235.1580 -202732.6692 2954.9276 114.3774 0.0000 51864.9808 -108088.4897 298.0688 -159953.4705 -107734.8098 299.7211 96.3104 123.6921 765738.2081 -19.8106 -19.7684 PRESSURE: 105280 -132.658 146.81 20.1975 181.449 -176.73 215.022 -18.6908 92.022 240.151 GPRESSURE: 105280 -229.602 55.0263 35.1317 152.007 -27.3983 137.157 -45.5497 172.886 256.598 PRESSAVG: 105280 -12.5961 41.2499 41.6329 59.7932 79.3876 153.274 16.9263 11.9807 -42.0781 GPRESSAVG: 105280 -15.4107 26.3499 34.8939 55.5891 76.0897 149.357 8.87519 20.1417 -37.1749 TIMING: 105280 CPU: 332.155, 0.0030829/step Wall: 332.155, 0.0030829/step, 0.338023 hours remaining, 234.593750 MB of memory in use. ENERGY: 105280 3980.3879 20560.6686 14950.8748 265.7449 -202979.7968 3049.9628 108.5623 0.0000 51882.7909 -108180.8045 298.1711 -160063.5954 -107809.1758 298.3636 -23.0792 -0.1342 765545.4009 8.2378 7.8347 PRESSURE: 105320 -226.551 -118.837 265.907 -77.1003 28.6008 171.922 210.832 86.9853 -346.91 GPRESSURE: 105320 -245.291 -130.95 253.956 -24.9796 62.0652 64.9411 108.327 135.192 -265.608 PRESSAVG: 105320 -77.4192 -114.76 90.2618 -73.0665 7.8828 118.764 34.9489 -4.58193 28.3923 GPRESSAVG: 105320 -73.27 -112.237 92.1056 -71.3881 8.84716 120.203 47.8596 -6.25304 24.8542 TIMING: 105320 CPU: 332.279, 0.00308762/step Wall: 332.279, 0.00308762/step, 0.338506 hours remaining, 234.593750 MB of memory in use. ENERGY: 105320 4073.7494 20566.3297 14903.4548 232.2315 -202866.6092 2926.5517 116.7132 0.0000 51882.3630 -108165.2160 298.1687 -160047.5789 -107811.6545 298.6876 -181.6202 -149.6111 766143.0557 -13.7147 -13.1896 PRESSURE: 105360 -162.5 -50.3908 43.9413 -50.6394 -486.427 -157.057 31.6817 -161.679 549.535 GPRESSURE: 105360 -26.3705 -28.2792 -28.1611 -55.1894 -489.438 -43.1938 177.815 -228.706 497.398 PRESSAVG: 105360 -65.0744 -1.59827 28.2923 20.3956 -0.0650936 -1.3697 -9.14698 -36.0855 -33.9684 GPRESSAVG: 105360 -68.9807 3.96158 28.0022 24.8468 1.57895 2.74236 -13 -37.9185 -32.934 TIMING: 105360 CPU: 332.402, 0.00307837/step Wall: 332.402, 0.00307837/step, 0.337458 hours remaining, 234.593750 MB of memory in use. ENERGY: 105360 3953.0271 20397.4154 14916.1640 235.0468 -202645.1354 2789.5169 115.2338 0.0000 52062.7160 -108176.0154 299.2051 -160238.7314 -107822.7710 298.6114 -33.1309 -6.1370 766764.4909 -33.0360 -33.4452 PRESSURE: 105400 -11.6618 95.8192 -340.585 55.5316 210.795 0.960775 -236.936 118.039 -79.6482 GPRESSURE: 105400 -15.8307 -35.9572 -355.097 101.345 279.211 47.5379 -244.12 70.2449 -69.1721 PRESSAVG: 105400 32.349 63.8837 -55.9757 45.0759 78.6198 -129.36 5.15026 -68.8302 -34.5524 GPRESSAVG: 105400 29.5377 56.0624 -54.4369 44.8599 76.1677 -126.732 3.6069 -80.7652 -27.6395 TIMING: 105400 CPU: 332.526, 0.00310175/step Wall: 332.526, 0.00310175/step, 0.339987 hours remaining, 234.593750 MB of memory in use. ENERGY: 105400 3943.4606 20576.9786 14825.5353 254.3292 -202580.0724 2853.5863 116.3232 0.0000 51841.9581 -108167.9010 297.9364 -160009.8591 -107817.2907 299.2122 39.8283 64.7360 767017.9882 25.4721 26.0220 PRESSURE: 105440 -159.512 -9.42202 -115.68 -100.546 -187.287 -77.2734 -29.9703 46.8336 -583.01 GPRESSURE: 105440 -98.3775 17.4297 -105.464 -177.947 -166.587 12.4259 50.6358 89.0656 -580.671 PRESSAVG: 105440 -125.195 109.763 -90.64 35.8364 22.0001 -39.8638 -1.61004 81.7602 27.0229 GPRESSAVG: 105440 -114.746 120.995 -91.0178 27.4611 17.4981 -39.2699 -0.615337 88.9904 19.829 TIMING: 105440 CPU: 332.65, 0.00309736/step Wall: 332.65, 0.00309736/step, 0.339471 hours remaining, 234.593750 MB of memory in use. ENERGY: 105440 3968.1781 20486.8663 14811.5650 249.9421 -202737.3340 2924.2954 122.1487 0.0000 52082.1831 -108092.1554 299.3170 -160174.3385 -107725.6681 298.5207 -309.9365 -281.8787 767254.3373 -25.3906 -25.8063 PRESSURE: 105480 -152.048 109.126 -215.988 13.8199 -1.541 199.532 -101.179 263.706 66.125 GPRESSURE: 105480 -197.446 167.003 -306.177 -3.13392 103.756 96.7195 -21.8446 165.111 102.471 PRESSAVG: 105480 -29.6378 133.364 59.0862 31.2855 13.3281 -1.5807 160.039 92.3168 -38.4499 GPRESSAVG: 105480 -33.8871 129.454 51.7027 30.7174 21.5388 -5.12408 164.3 95.6211 -41.5485 TIMING: 105480 CPU: 332.773, 0.00308538/step Wall: 332.773, 0.00308538/step, 0.338123 hours remaining, 234.593750 MB of memory in use. ENERGY: 105480 3973.6713 20596.5482 14802.1375 238.4311 -202941.7702 3108.7678 115.2965 0.0000 52062.1613 -108044.7564 299.2020 -160106.9178 -107689.3417 299.8066 -29.1545 2.9269 766658.3047 -18.2532 -17.9656 PRESSURE: 105520 82.7097 131.629 116.411 107.792 27.5484 -164.175 196.614 -127.659 72.934 GPRESSURE: 105520 85.7142 128.164 132.309 85.5843 21.2168 -154.247 188.803 -110.712 165.429 PRESSAVG: 105520 -109.324 64.7787 -65.2918 5.69832 -18.4724 -5.46696 30.9602 44.3888 -1.53886 GPRESSAVG: 105520 -112.536 59.7923 -57.5497 8.11347 -21.7623 2.2347 23.5961 37.1769 5.46098 TIMING: 105520 CPU: 332.898, 0.00310708/step Wall: 332.898, 0.00310708/step, 0.340466 hours remaining, 234.593750 MB of memory in use. ENERGY: 105520 3973.5258 20352.9804 14786.1352 232.4509 -202707.8153 3016.5632 108.0033 0.0000 52089.4108 -108148.7457 299.3586 -160238.1565 -107792.1570 299.1437 61.0640 90.7867 766468.8970 -43.1117 -42.9457 PRESSURE: 105560 275.045 120.232 -73.3989 114.711 69.2787 24.4572 -90.1869 76.0331 -135.755 GPRESSURE: 105560 294.681 49.6226 -85.8053 121.399 55.3397 -69.668 -53.9683 34.5338 -64.6895 PRESSAVG: 105560 -29.0884 90.0852 91.8557 76.3256 51.5401 83.0318 123.86 114.442 -20.2519 GPRESSAVG: 105560 -26.648 86.6942 93.4914 86.4641 53.1668 88.7166 125.469 111.862 -22.5864 TIMING: 105560 CPU: 333.022, 0.00309379/step Wall: 333.022, 0.00309379/step, 0.338976 hours remaining, 234.593750 MB of memory in use. ENERGY: 105560 3955.5203 20599.5390 14840.4493 244.2629 -202905.2931 3080.6463 114.9897 0.0000 52027.5879 -108042.2976 299.0033 -160069.8855 -107685.4053 299.3335 69.5231 95.1104 767001.8854 0.7333 1.3108 PRESSURE: 105600 -185.074 44.3209 30.5295 22.8645 -202.649 -191.548 4.06023 -160.508 -23.1207 GPRESSURE: 105600 -241.872 86.2889 -9.87985 -12.4687 -56.9199 -188.78 73.2648 -40.8231 -19.9515 PRESSAVG: 105600 -23.9427 59.0469 43.8711 47.8733 -54.8284 -55.3044 2.45639 -7.60845 -47.5458 GPRESSAVG: 105600 -23.5004 61.8045 45.927 38.5057 -55.7898 -66.7861 2.91371 -0.279875 -48.01 TIMING: 105600 CPU: 333.146, 0.00312173/step Wall: 333.146, 0.00312173/step, 0.342003 hours remaining, 234.593750 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: 105600 3954.5558 20524.6935 14837.2118 244.2030 -202747.5222 2865.5900 112.1651 0.0000 52208.3205 -108000.7824 300.0419 -160209.1029 -107632.9960 299.3832 -136.9479 -106.2478 767782.2970 -42.1056 -42.4334 PRESSURE: 105640 20.9452 55.4575 326.543 24.6413 162.248 136.928 353.059 101.829 9.47288 GPRESSURE: 105640 64.345 92.7632 356.967 88.4008 211.636 177.283 409.176 6.69381 4.31719 PRESSAVG: 105640 73.5928 31.6118 61.0761 5.66081 -19.9001 33.1186 66.9437 38.0108 -2.44714 GPRESSAVG: 105640 75.1218 31.7893 53.6536 16.4051 -18.0747 26.1167 71.4529 45.0429 -6.4328 TIMING: 105640 CPU: 333.271, 0.00311588/step Wall: 333.271, 0.00311588/step, 0.341328 hours remaining, 234.593750 MB of memory in use. ENERGY: 105640 4034.0681 20517.5538 14853.7108 240.4222 -203072.9289 3234.4849 106.7011 0.0000 52134.9827 -107951.0053 299.6205 -160085.9880 -107592.3330 299.6358 64.2221 93.4326 767106.8556 17.0818 16.8714 PRESSURE: 105680 -335.952 176.423 116.991 107.906 -15.697 18.9364 239.431 -95.7914 -487.951 GPRESSURE: 105680 -261.634 185.39 87.8951 -31.0127 -40.7879 -5.22725 156.855 -74.6539 -460.792 PRESSAVG: 105680 -47.6398 49.3481 -56.5427 -2.14552 2.8423 55.2845 15.4576 -30.4448 -40.1121 GPRESSAVG: 105680 -53.9926 48.8073 -50.5826 -15.7385 5.98077 70.5644 6.73628 -40.5028 -36.2788 TIMING: 105680 CPU: 333.395, 0.00309783/step Wall: 333.395, 0.00309783/step, 0.339316 hours remaining, 234.593750 MB of memory in use. ENERGY: 105680 4031.6948 20622.4486 14786.6456 255.6162 -202803.3567 3006.0995 116.9636 0.0000 51951.5599 -108032.3285 298.5663 -159983.8884 -107680.4512 299.1099 -279.8668 -254.4046 767205.6825 -28.3032 -28.0969 PRESSURE: 105720 -71.6716 -10.6656 -151.859 -74.4628 18.6977 122.863 -23.9874 65.0661 -610.737 GPRESSURE: 105720 -45.5198 -20.7935 -115.572 22.6673 55.8617 148.394 -99.4614 69.7985 -571.448 PRESSAVG: 105720 -111.209 90.0821 -154.375 25.068 103.506 119.285 -20.5587 27.3867 48.7436 GPRESSAVG: 105720 -103.681 86.5093 -153.998 32.8209 98.1441 120.179 -26.2236 21.3883 48.6844 TIMING: 105720 CPU: 333.52, 0.00311971/step Wall: 333.52, 0.0031197/step, 0.341676 hours remaining, 234.593750 MB of memory in use. ENERGY: 105720 4004.3857 20406.6024 14892.0917 239.5310 -203032.3835 3168.5491 112.7256 0.0000 52153.1491 -108055.3490 299.7249 -160208.4981 -107686.6947 299.2014 -221.2369 -187.0355 768600.0813 13.6804 14.3825 PRESSURE: 105760 47.973 46.663 -97.6881 -15.5998 -253.473 122.466 69.0198 101.746 -31.982 GPRESSURE: 105760 -21.5819 43.3904 -105.117 -63.4314 -131.303 150.146 24.6647 31.7157 -2.84707 PRESSAVG: 105760 -60.2632 114.917 -198.212 48.1956 75.5429 99.8259 -54.9896 67.0571 -69.4164 GPRESSAVG: 105760 -62.4872 117.715 -201.534 48.3083 78.3231 92.2817 -42.1593 80.9667 -70.5208 TIMING: 105760 CPU: 333.645, 0.00312403/step Wall: 333.645, 0.00312403/step, 0.342116 hours remaining, 234.593750 MB of memory in use. ENERGY: 105760 3933.4753 20513.2641 14855.9041 260.1533 -202443.6697 2735.8317 118.3232 0.0000 52040.8256 -107985.8922 299.0793 -160026.7178 -107617.1187 298.6097 -79.1607 -51.9107 768544.9847 -18.0456 -18.2283 PRESSURE: 105800 -239.815 174.899 -301.466 104.618 396.698 149.726 -144.213 161.349 -187.675 GPRESSURE: 105800 -148.582 142.338 -334.963 35.3227 318.018 200.125 -41.2695 13.7006 -122.919 PRESSAVG: 105800 -173.025 76.5809 -262.482 9.71367 58.2808 29.7613 -98.0942 27.4629 26.1504 GPRESSAVG: 105800 -173.39 78.7621 -261.484 2.55092 54.5965 30.0258 -95.3599 23.2738 30.6595 TIMING: 105800 CPU: 333.769, 0.00311368/step Wall: 333.769, 0.00311368/step, 0.340948 hours remaining, 234.593750 MB of memory in use. ENERGY: 105800 4003.0642 20575.2124 14859.8088 238.3362 -203009.9544 3208.7773 122.0502 0.0000 52011.0018 -107991.7036 298.9079 -160002.7054 -107635.4960 298.5161 -10.2639 15.5055 767758.5405 -29.5314 -29.3780 PRESSURE: 105840 178.714 -237.619 -46.7929 -244.932 -123.802 -108.565 69.3549 -115.759 23.5296 GPRESSURE: 105840 144.425 -274.446 -64.6707 -250.139 -18.4614 -83.6239 92.2732 -56.9813 36.4958 PRESSAVG: 105840 -168.622 83.4184 -67.5631 47.6795 76.48 54.4951 74.8353 49.1543 -41.5106 GPRESSAVG: 105840 -165.359 82.6606 -63.3247 49.8991 77.8137 53.7512 66.7069 45.798 -45.2874 TIMING: 105840 CPU: 333.895, 0.00313801/step Wall: 333.895, 0.00313801/step, 0.343577 hours remaining, 234.593750 MB of memory in use. ENERGY: 105840 3909.5506 20696.5391 14902.8926 238.5646 -202518.4889 2783.7556 111.1676 0.0000 51911.4860 -107964.5327 298.3360 -159876.0188 -107598.9315 298.9141 26.1470 54.1531 766675.4887 -44.5510 -44.2776 PRESSURE: 105880 -358.828 68.5637 -95.1403 106.757 88.3061 -29.5443 -49.8668 -11.3527 -318.199 GPRESSURE: 105880 -166.368 164.103 -118.127 124.067 -54.4362 -74.8188 4.09029 140.122 -279.303 PRESSAVG: 105880 75.4152 -3.4781 -82.8555 8.76875 -35.5442 -49.6973 5.16506 -36.1347 22.971 GPRESSAVG: 105880 80.3348 -8.72518 -88.2007 19.8596 -43.4914 -48.4642 15.136 -28.327 26.8475 TIMING: 105880 CPU: 334.019, 0.00310944/step Wall: 334.019, 0.00310944/step, 0.340415 hours remaining, 234.593750 MB of memory in use. ENERGY: 105880 3992.9065 20619.8056 14851.5271 237.2208 -202691.5115 2809.3745 110.7506 0.0000 52049.5030 -108020.4234 299.1292 -160069.9264 -107656.1792 299.2243 -196.2403 -166.7025 766027.8238 20.9473 21.2303 PRESSURE: 105920 -75.0239 -27.5684 120.136 40.9586 -280.46 -140.98 65.8468 -98.217 414.024 GPRESSURE: 105920 -95.9705 49.234 68.7935 8.32245 -154.2 -189.257 -50.1683 -71.9109 404.955 PRESSAVG: 105920 115.383 -13.6557 96.4913 35.5579 -62.5198 -75.2089 83.5135 -53.1268 72.2111 GPRESSAVG: 105920 111.517 -7.64676 97.9012 28.314 -48.8012 -77.2031 80.5978 -57.3527 63.1285 TIMING: 105920 CPU: 334.145, 0.00313858/step Wall: 334.145, 0.00313858/step, 0.343569 hours remaining, 234.593750 MB of memory in use. ENERGY: 105920 3976.4318 20370.5047 14838.6233 242.1493 -202727.1817 2938.2748 118.5116 0.0000 52130.8530 -108111.8331 299.5967 -160242.6861 -107756.4569 299.6539 19.5132 51.5951 766022.9988 41.6915 41.9481 PRESSURE: 105960 -8.83084 -101.197 35.0619 -46.2489 198.347 -132.222 4.45988 -30.6545 177.792 GPRESSURE: 105960 146.462 -74.4023 84.4865 4.49172 85.6751 -97.9978 -42.5118 -43.9165 222.901 PRESSAVG: 105960 62.5495 -82.5856 15.2571 -13.5219 -60.847 -91.9169 -28.4989 -20.4129 -50.941 GPRESSAVG: 105960 61.9735 -86.0281 18.2871 -19.5457 -65.0423 -85.2586 -34.9572 -26.445 -47.5268 TIMING: 105960 CPU: 334.27, 0.00312253/step Wall: 334.27, 0.00312253/step, 0.341778 hours remaining, 234.593750 MB of memory in use. ENERGY: 105960 3975.2916 20541.1513 14790.4880 238.7524 -202943.7134 3159.6060 119.9499 0.0000 52109.1917 -108009.2825 299.4722 -160118.4742 -107649.2705 298.6645 122.4361 151.6794 766062.2342 -16.4129 -16.8652 PRESSURE: 106000 149.07 -83.6752 73.5596 -72.0294 93.7435 -194.981 123.889 -57.6323 195.734 GPRESSURE: 106000 58.9865 -101.104 79.1617 -17.1992 245.927 -233.012 147.488 -58.8314 229.505 PRESSAVG: 106000 92.4072 -59.0485 -92.7354 -23.8612 -146.055 -103.676 -91.7183 22.092 19.4886 GPRESSAVG: 106000 88.4031 -59.7471 -100.934 -22.892 -147.812 -112.495 -82.2137 22.6621 25.3408 TIMING: 106000 CPU: 334.396, 0.00316963/step Wall: 334.396, 0.00316963/step, 0.346898 hours remaining, 234.593750 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: 106000 4004.1953 20539.7793 14854.2859 258.0924 -202797.9277 3203.3371 108.7709 0.0000 51844.2126 -107985.2542 297.9494 -159829.4668 -107631.8948 299.2662 146.1824 178.1395 766427.5955 -11.3865 -11.3562 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 -338.351 129.696 -2.12587 72.5137 239.477 176.019 109.537 294.061 28.6633 GPRESSURE: 106040 -215.793 107.92 46.3427 146.438 83.9384 164.666 177.636 106.032 142.623 PRESSAVG: 106040 -109.794 -2.18453 -134.17 -17.1846 -37.1069 -93.9915 -43.7642 44.4834 -106.221 GPRESSAVG: 106040 -104.501 -4.71744 -123.631 -11.173 -41.6069 -87.1576 -48.4414 50.6186 -105.619 TIMING: 106040 CPU: 334.558, 0.00403556/step Wall: 334.558, 0.00403556/step, 0.441625 hours remaining, 234.593750 MB of memory in use. ENERGY: 106040 4014.3336 20660.4315 14777.5092 243.1573 -202722.6160 2942.1545 108.7221 0.0000 51931.5111 -108044.7967 298.4511 -159976.3078 -107681.4595 298.7671 -23.4034 3.5894 766917.2006 -84.3741 -83.9092 PRESSURE: 106080 52.7636 110.385 58.9747 8.26207 -199.788 -350.514 111.618 -339.786 -276.153 GPRESSURE: 106080 4.77272 141.198 49.2799 -7.07874 -46.3582 -256.182 -18.4253 -296.38 -304.835 PRESSAVG: 106080 -73.595 43.4384 -60.8487 -42.918 11.5375 -84.4407 30.483 -14.7859 12.3901 GPRESSAVG: 106080 -77.2927 50.4583 -73.7776 -45.9821 19.7415 -87.3089 33.5765 -7.00376 7.55289 TIMING: 106080 CPU: 334.682, 0.00310411/step Wall: 334.682, 0.00310411/step, 0.339658 hours remaining, 234.593750 MB of memory in use. ENERGY: 106080 3976.0250 20657.1281 14868.1050 237.2581 -202690.4934 2808.0867 111.5188 0.0000 51984.9764 -108047.3953 298.7584 -160032.3717 -107685.9631 298.6304 -141.0592 -115.4734 766752.7343 -16.5558 -16.6661 PRESSURE: 106120 -173.966 -28.8566 -127.116 -139.676 -145.529 5.63716 -173.29 5.45837 -77.7403 GPRESSURE: 106120 -134.776 -32.312 -76.074 -123.419 -110.885 -34.5878 -170.153 43.4127 -64.372 PRESSAVG: 106120 -1.65578 80.0794 -84.1025 -35.3777 145.4 -118.618 -75.1261 -108.581 -56.1245 GPRESSAVG: 106120 -2.12792 78.1865 -78.7711 -37.6948 143.997 -122.809 -76.3977 -125.219 -55.028 TIMING: 106120 CPU: 334.806, 0.00309213/step Wall: 334.806, 0.00309213/step, 0.338313 hours remaining, 234.593750 MB of memory in use. ENERGY: 106120 3934.9950 20578.1935 14876.9141 243.8582 -202801.8317 2854.9749 115.7862 0.0000 52042.6253 -108154.4844 299.0897 -160197.1097 -107792.3551 299.8043 -132.4117 -103.3446 766471.1756 29.2066 28.9469 PRESSURE: 106160 21.6706 61.0653 77.3019 -52.2173 -37.4819 93.1113 -44.7147 12.4649 -283.524 GPRESSURE: 106160 -3.70737 61.5093 66.198 -85.7133 37.5587 143.272 -9.12534 8.54514 -273.879 PRESSAVG: 106160 -21.2657 164.812 5.59959 55.6634 62.8816 -15.359 -83.232 -56.7083 23.4833 GPRESSAVG: 106160 -16.4392 167.506 6.2847 57.9163 54.4654 -14.3102 -88.6851 -44.498 27.5005 TIMING: 106160 CPU: 334.929, 0.00309406/step Wall: 334.929, 0.00309406/step, 0.33849 hours remaining, 234.593750 MB of memory in use. ENERGY: 106160 4011.5213 20523.8726 14831.0070 271.5072 -203297.3284 3236.1384 120.6461 0.0000 52164.1766 -108138.4593 299.7882 -160302.6359 -107784.0504 299.4124 -99.7783 -80.0092 766442.5129 21.6997 21.8422 PRESSURE: 106200 341.176 117.248 60.6789 14.2149 23.9458 131.325 -22.1217 11.3294 31.8457 GPRESSURE: 106200 422.265 159.306 40.4726 15.3456 1.24727 69.612 30.2262 -75.0326 59.3833 PRESSAVG: 106200 14.487 81.4336 -45.3313 -27.9135 -44.2286 69.7958 -157.102 -37.348 73.6655 GPRESSAVG: 106200 7.29485 79.2965 -47.4902 -26.8046 -35.1822 72.8339 -153.946 -44.6039 71.3555 TIMING: 106200 CPU: 335.054, 0.00310834/step Wall: 335.054, 0.00310834/step, 0.340018 hours remaining, 234.593750 MB of memory in use. ENERGY: 106200 3989.9523 20506.1063 14877.4764 247.7200 -203052.1112 3155.6033 116.1028 0.0000 51972.1368 -108187.0133 298.6846 -160159.1502 -107826.4668 298.5627 132.3226 160.9651 766090.7493 14.6413 14.4894 PRESSURE: 106240 103.201 155.556 52.0397 126.587 -331.134 59.3817 24.1529 -78.6442 -321.327 GPRESSURE: 106240 38.8107 192.901 32.6325 106.531 -243.621 56.4854 -61.0992 2.97184 -269.924 PRESSAVG: 106240 92.5355 137.474 36.7945 65.0193 -6.93663 43.7205 -12.8511 -89.5831 3.05457 GPRESSAVG: 106240 92.412 129.258 40.1595 60.0852 -8.2173 43.4736 -19.6803 -80.5844 5.62978 TIMING: 106240 CPU: 335.178, 0.00309665/step Wall: 335.178, 0.00309665/step, 0.338704 hours remaining, 234.593750 MB of memory in use. ENERGY: 106240 4028.1031 20472.0978 14969.0310 256.4214 -203401.9747 3270.2859 117.7402 0.0000 52129.5396 -108158.7558 299.5892 -160288.2954 -107798.0007 299.6723 -183.0867 -158.2448 766204.9254 29.5511 29.9415 PRESSURE: 106280 -63.7041 -83.973 142.658 -33.7825 -485.617 114.494 156.372 8.02308 -33.5242 GPRESSURE: 106280 -6.1912 -90.3826 184.475 -123.044 -388.853 79.7794 253.526 40.5498 -87.6619 PRESSAVG: 106280 -14.3328 94.3911 -50.9497 107.734 20.3849 132.347 -45.8071 2.42758 24.1636 GPRESSAVG: 106280 -15.9102 107.294 -44.5371 111.839 18.1705 133.471 -39.5752 -10.5234 26.5843 TIMING: 106280 CPU: 335.301, 0.00308783/step Wall: 335.301, 0.00308783/step, 0.337706 hours remaining, 234.593750 MB of memory in use. ENERGY: 106280 3970.8828 20569.1825 14898.1538 231.6612 -203006.0060 3039.2077 118.5980 0.0000 52018.1776 -108160.1424 298.9492 -160178.3200 -107799.7357 299.5706 -194.2818 -160.9022 766224.3762 10.0719 9.6149 PRESSURE: 106320 259.783 -14.418 -107.717 51.642 -210.849 -389.982 -71.7746 -422.915 110.338 GPRESSURE: 106320 249.042 -3.80347 -97.7242 16.4736 -102.077 -400.997 -126.582 -376.055 97.2687 PRESSAVG: 106320 32.6437 18.4013 55.9131 87.5491 -64.0799 -50.9502 73.2727 -129.132 -7.41134 GPRESSAVG: 106320 35.2775 13.8049 49.1722 90.2713 -62.8998 -55.118 71.7044 -118.967 -9.84563 TIMING: 106320 CPU: 335.424, 0.00307836/step Wall: 335.424, 0.00307836/step, 0.336636 hours remaining, 234.593750 MB of memory in use. ENERGY: 106320 4047.7479 20629.8319 14873.4964 250.1000 -203413.1198 3425.7769 116.0449 0.0000 51975.6387 -108094.4832 298.7047 -160070.1219 -107725.1409 298.8451 53.0907 81.4115 764860.5093 -12.9492 -12.4893 PRESSURE: 106360 -24.6138 55.006 -8.92329 32.4338 -45.2546 143.18 80.2207 171.563 -84.841 GPRESSURE: 106360 -15.1215 -51.8758 -8.90876 94.7269 -30.4479 131.733 125.043 239.198 -12.806 PRESSAVG: 106360 5.80578 -23.5966 -139.08 -8.36236 49.8988 -100.553 -70.0375 -90.7147 57.2599 GPRESSAVG: 106360 5.25774 -28.9314 -143.324 -11.546 56.8647 -106.729 -59.9119 -89.7079 50.9345 TIMING: 106360 CPU: 335.548, 0.00310125/step Wall: 335.548, 0.00310125/step, 0.339105 hours remaining, 234.593750 MB of memory in use. ENERGY: 106360 4027.4212 20410.1126 14828.1978 254.7204 -202894.6344 3066.7502 108.4886 0.0000 52110.0062 -108088.9375 299.4769 -160198.9437 -107732.0413 298.9316 -51.5698 -19.4584 766131.6336 37.6548 37.6857 PRESSURE: 106400 -240.243 -38.3315 -174.948 -117.018 85.1977 -83.6054 -90.4195 -8.15418 209.154 GPRESSURE: 106400 -218.801 -14.9519 -106.33 37.5223 121.112 -67.2072 -96.0778 108.649 205.504 PRESSAVG: 106400 -20.6145 49.7908 -67.3331 3.13172 92.032 -77.4525 20.3035 -23.007 -7.56304 GPRESSAVG: 106400 -13.2152 49.9103 -61.635 9.0438 81.3598 -71.1167 8.83053 -19.8121 -5.40174 TIMING: 106400 CPU: 335.674, 0.00313765/step Wall: 335.674, 0.00313765/step, 0.34305 hours remaining, 234.593750 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: 106400 3890.1992 20607.1015 14892.9634 230.4168 -202850.0535 2931.1642 112.6237 0.0000 52115.9319 -108069.6528 299.5110 -160185.5848 -107697.6323 299.4978 18.0364 35.9384 766587.3217 21.2848 20.9143 PRESSURE: 106440 83.7466 221.606 -170.667 87.4205 -124.826 -77.3803 -119.988 -23.4961 331.177 GPRESSURE: 106440 120.912 155.257 -158.962 -12.4324 -30.1572 -104.2 -16.2416 32.0925 284.869 PRESSAVG: 106440 18.9626 1.84733 -88.6103 -117.911 63.1487 -62.7333 -13.0244 11.5894 -78.6407 GPRESSAVG: 106440 12.845 11.9688 -90.8599 -131.611 64.3533 -59.4152 -8.98727 4.64274 -73.5909 TIMING: 106440 CPU: 335.798, 0.00309751/step Wall: 335.798, 0.00309751/step, 0.338627 hours remaining, 234.593750 MB of memory in use. ENERGY: 106440 4013.2726 20647.7236 14887.6178 257.6528 -203120.5227 3049.1115 121.1355 0.0000 52101.7760 -108042.2329 299.4296 -160144.0089 -107683.4563 299.6835 96.6991 125.2080 766854.7939 1.1569 1.2025 PRESSURE: 106480 -244.707 -121.902 -65.979 -193.686 -68.2976 -108.597 -119.808 -73.8553 -252.595 GPRESSURE: 106480 -235.48 -124.723 1.77555 -120.971 -34.031 -45.8617 -84.0263 17.6393 -234.588 PRESSAVG: 106480 -30.8407 -45.9558 15.0319 -151.352 99.9453 -87.3313 9.62998 -57.5186 -12.1745 GPRESSAVG: 106480 -32.3917 -54.9209 10.2593 -142.147 102.721 -81.58 11.1589 -56.8151 -14.4634 TIMING: 106480 CPU: 335.922, 0.00309958/step Wall: 335.922, 0.00309958/step, 0.338818 hours remaining, 234.593750 MB of memory in use. ENERGY: 106480 4053.5736 20565.8605 14891.9648 259.0638 -202994.0011 3075.6847 101.8063 0.0000 51967.7163 -108078.3311 298.6592 -160046.0474 -107707.6357 299.3698 -188.5331 -168.0328 766609.5690 18.9767 18.6221 PRESSURE: 106520 -247.606 123.513 185.615 118.828 -7.1082 -10.9978 112.865 30.6296 -179.133 GPRESSURE: 106520 -286.889 98.5411 159.915 6.37535 110.893 -40.7262 135.938 78.9347 -172.215 PRESSAVG: 106520 -36.787 16.3878 129.12 -16.6359 -4.70225 -19.4491 51.6797 24.1152 46.4343 GPRESSAVG: 106520 -34.9195 16.1256 129.541 -18.9645 2.47759 -29.716 49.9189 25.474 38.3745 TIMING: 106520 CPU: 336.045, 0.00308369/step Wall: 336.045, 0.00308369/step, 0.337047 hours remaining, 234.593750 MB of memory in use. ENERGY: 106520 4065.1074 20533.9993 14819.6841 249.8401 -203124.2748 3167.4911 108.1909 0.0000 52183.8104 -107996.1514 299.9011 -160179.9619 -107636.9465 299.3751 -144.6157 -116.0707 766290.9964 1.6483 1.9775 PRESSURE: 106560 -95.6035 -190.129 60.7928 -167.51 3.74877 208.446 45.329 230.658 102.828 GPRESSURE: 106560 5.58283 -72.4526 65.4797 -66.8538 -1.78325 154.043 156.517 139.386 60.9955 PRESSAVG: 106560 -36.9157 20.4827 111.538 36.8578 2.51433 -22.1567 56.3869 12.6249 -62.9511 GPRESSAVG: 106560 -33.3669 29.6808 112.444 34.4753 -5.23862 -18.3804 61.254 6.25405 -59.429 TIMING: 106560 CPU: 336.169, 0.00310519/step Wall: 336.169, 0.00310519/step, 0.339363 hours remaining, 234.593750 MB of memory in use. ENERGY: 106560 4076.9854 20567.7356 14851.1786 265.4989 -203440.5886 3378.0811 118.6066 0.0000 52189.7821 -107992.7203 299.9354 -160182.5025 -107633.4333 300.5005 3.6578 21.5984 766569.2185 -32.4508 -32.6782 PRESSURE: 106600 127.393 -3.61023 -6.83255 -5.49904 125.439 -72.9048 47.1437 -90.5096 130.411 GPRESSURE: 106600 114.421 20.9396 8.16824 12.3887 183.816 -79.9684 -38.8733 -15.4867 188.948 PRESSAVG: 106600 -25.3064 -16.8098 -39.0272 -7.21133 15.3292 34.6441 -13.7031 36.893 25.2228 GPRESSAVG: 106600 -25.3302 -23.1887 -32.0556 -1.7543 13.0838 34.4975 -20.4077 44.4107 29.2494 TIMING: 106600 CPU: 336.292, 0.00308021/step Wall: 336.292, 0.00308021/step, 0.336599 hours remaining, 234.593750 MB of memory in use. ENERGY: 106600 4029.2602 20461.5935 14945.1242 243.7220 -203191.9377 3159.9118 125.5715 0.0000 52268.6727 -107958.0820 300.3888 -160226.7547 -107583.7174 299.5572 127.7478 162.3950 765870.7385 5.0819 5.6677 PRESSURE: 106640 -69.6032 99.5239 -116.615 51.403 -138.792 223.902 -31.0548 150.806 131.858 GPRESSURE: 106640 -26.4053 37.9818 -163.606 121.109 -88.9316 161.212 -63.3944 134.44 111.057 PRESSAVG: 106640 149.099 11.3124 -70.6103 -14.2529 4.44485 33.3194 -3.52628 1.34422 2.88894 GPRESSAVG: 106640 142.163 6.95782 -74.2719 -17.2792 12.228 26.4991 -4.69019 -7.22084 1.18837 TIMING: 106640 CPU: 336.416, 0.00309794/step Wall: 336.416, 0.00309794/step, 0.338502 hours remaining, 234.593750 MB of memory in use. ENERGY: 106640 4032.4854 20510.0440 14859.0686 257.5210 -203298.6299 3292.0866 106.7377 0.0000 52277.3232 -107963.3633 300.4385 -160240.6865 -107590.9068 300.3137 -25.5123 -1.4265 765792.3912 52.1444 51.8599 PRESSURE: 106680 23.771 -35.1731 -17.2712 -78.4686 -58.7531 28.4504 78.3833 -26.9684 -367.986 GPRESSURE: 106680 2.01006 -24.8062 -111.875 -87.8869 35.6531 -3.89079 54.4381 -54.2629 -353.191 PRESSAVG: 106680 29.2367 46.3463 -23.8857 6.50377 -19.3759 84.7737 72.0302 4.50562 47.3391 GPRESSAVG: 106680 31.9914 53.8315 -26.8559 6.99585 -22.9184 91.7532 74.634 14.3596 47.2278 TIMING: 106680 CPU: 336.54, 0.00308666/step Wall: 336.54, 0.00308666/step, 0.337234 hours remaining, 234.593750 MB of memory in use. ENERGY: 106680 4085.8504 20523.6083 14811.4755 249.6051 -203092.5890 2957.4149 98.3616 0.0000 52444.0794 -107922.1937 301.3968 -160366.2732 -107555.8507 300.1489 -134.3228 -105.1758 765793.0988 19.0666 18.7669 PRESSURE: 106720 389.304 20.7376 89.8652 -21.4803 291.108 -91.1543 158.717 -113.753 638.226 GPRESSURE: 106720 354.22 3.95098 92.5157 -161.02 424.524 -107.469 82.5819 -65.8148 621.793 PRESSAVG: 106720 80.0571 53.6004 -94.7219 6.44553 -104.212 -46.4459 -5.38549 -80.5789 -11.9628 GPRESSAVG: 106720 78.3755 44.5615 -92.8591 2.45455 -99.5481 -53.5783 -6.45487 -83.6542 -14.2316 TIMING: 106720 CPU: 336.663, 0.00307818/step Wall: 336.663, 0.00307818/step, 0.336274 hours remaining, 234.593750 MB of memory in use. ENERGY: 106720 4013.8808 20488.3895 14900.1432 246.5268 -203487.1442 3432.9658 114.8283 0.0000 52284.0847 -108006.3250 300.4774 -160290.4097 -107639.0601 300.5297 439.5462 466.8460 765400.5834 -12.0391 -11.8014 PRESSURE: 106760 219.932 246.748 132.633 207.388 29.0927 -18.726 137.237 -19.2168 149.118 GPRESSURE: 106760 284.334 324.361 147.442 254.446 34.7564 -23.2706 75.67 -33.3093 160.697 PRESSAVG: 106760 62.62 1.82338 -9.20013 -34.0235 51.1836 -42.8587 22.9983 -49.6196 31.0046 GPRESSAVG: 106760 66.6585 10.223 -4.60646 -27.8182 38.4033 -27.8219 19.8154 -52.2533 37.8038 TIMING: 106760 CPU: 336.786, 0.00308524/step Wall: 336.786, 0.00308524/step, 0.337011 hours remaining, 234.593750 MB of memory in use. ENERGY: 106760 3993.8917 20651.3892 14850.6882 245.6074 -203010.8103 3257.3101 113.2922 0.0000 51898.6177 -108000.0138 298.2621 -159898.6315 -107644.4833 299.8572 132.7141 159.9292 765994.8409 48.2694 47.6219 PRESSURE: 106800 -138.456 345.777 381.658 327.824 -157.087 54.192 331.2 5.14079 -334.455 GPRESSURE: 106800 -129.235 296.928 322.704 317.264 -123.81 -31.7443 334.846 -71.6617 -292.945 PRESSAVG: 106800 27.4544 142.245 52.9792 101.872 -7.0806 -79.9104 25.8922 -96.4257 12.4099 GPRESSAVG: 106800 26.4369 140.167 53.4205 91.7718 -6.14553 -91.0082 27.4716 -91.2059 13.8258 TIMING: 106800 CPU: 336.91, 0.0030879/step Wall: 336.91, 0.00308791/step, 0.337268 hours remaining, 234.593750 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: 106800 4005.3057 20608.3904 14912.3478 244.3680 -203046.7741 2864.8217 103.1772 0.0000 52201.7286 -108106.6347 300.0041 -160308.3633 -107739.3043 299.2735 -209.9993 -181.9968 766772.5760 10.9279 11.3724 PRESSURE: 106840 389.167 -161.161 285.21 -163.056 -31.4134 -131.396 233.491 -165.217 119.422 GPRESSURE: 106840 504.212 -124.478 293.85 -25.077 -67.6181 -113.258 187.712 -179.865 104.823 PRESSAVG: 106840 100.423 70.6577 119.928 64.8123 -118.413 -16.6313 64.8451 -63.4169 -41.2364 GPRESSAVG: 106840 100.995 66.4317 102.8 79.3093 -117.805 -16.4861 74.8303 -55.8368 -44.1225 TIMING: 106840 CPU: 337.033, 0.00307499/step Wall: 337.033, 0.00307499/step, 0.335823 hours remaining, 234.593750 MB of memory in use. ENERGY: 106840 4011.2345 20687.6875 14824.0424 257.0770 -203227.2431 3187.3385 112.0607 0.0000 52127.8942 -108019.9084 299.5797 -160147.8026 -107665.1167 299.7751 159.0583 180.4721 765194.7072 -19.7423 -20.3109 PRESSURE: 106880 324.45 29.8717 43.6381 49.6916 226.272 -172.862 18.4164 -182.493 397.028 GPRESSURE: 106880 238.233 23.3887 32.7297 29.9289 370.021 -142.122 8.63779 -270.534 432.954 PRESSAVG: 106880 -39.4629 79.7658 65.6792 90.9089 -6.25518 -20.9288 23.2309 -44.0649 18.4666 GPRESSAVG: 106880 -46.0134 80.3104 81.7905 83.1752 1.13448 -15.6035 9.91458 -60.7804 17.1127 TIMING: 106880 CPU: 337.157, 0.00310855/step Wall: 337.157, 0.00310855/step, 0.339454 hours remaining, 234.593750 MB of memory in use. ENERGY: 106880 3952.4962 20653.0661 14900.9100 244.1799 -203021.6836 3064.0047 120.1573 0.0000 52037.5539 -108049.3154 299.0605 -160086.8693 -107687.8695 299.9752 315.9166 347.0694 765115.5584 -9.0838 -9.2554 PRESSURE: 106920 -437.123 -238.773 148.142 -219.362 -55.6422 96.2292 138.311 130.653 -222.9 GPRESSURE: 106920 -348.991 -118.464 57.0295 -133.223 -79.1366 103.273 262.448 56.9372 -224.225 PRESSAVG: 106920 -193.071 -69.7637 38.4905 -55.0398 66.5478 -65.1654 19.3646 -44.7947 28.1378 GPRESSAVG: 106920 -183.005 -65.3106 32.1486 -56.7172 58.6897 -64.7907 25.0015 -33.6917 27.3549 TIMING: 106920 CPU: 337.28, 0.00307045/step Wall: 337.28, 0.00307045/step, 0.33526 hours remaining, 234.593750 MB of memory in use. ENERGY: 106920 4076.7003 20540.7116 14897.6464 239.7286 -202952.1253 2889.8449 115.5021 0.0000 52075.6393 -108116.3520 299.2794 -160191.9913 -107754.9386 299.5916 -238.5552 -217.4508 765681.7204 -32.7950 -32.3202 PRESSURE: 106960 -270.855 -58.3978 212.752 -30.5196 -275.815 15.4245 180.077 56.0342 -285.422 GPRESSURE: 106960 -289.999 -90.3921 188.306 -113.979 -201.02 -15.6308 203.983 125.656 -264.613 PRESSAVG: 106960 -12.556 -114.673 54.9895 -85.571 44.429 -18.9432 43.1157 19.2335 32.0998 GPRESSAVG: 106960 -16.1546 -116.667 52.5461 -80.6677 47.5986 -27.9508 46.9085 24.0316 32.4446 TIMING: 106960 CPU: 337.404, 0.00308744/step Wall: 337.404, 0.00308744/step, 0.33708 hours remaining, 234.593750 MB of memory in use. ENERGY: 106960 3985.9959 20478.3946 14885.8013 240.9650 -202750.6948 2864.6493 115.7931 0.0000 52088.4802 -108090.6154 299.3532 -160179.0956 -107718.2786 299.2639 -277.3641 -251.8774 765832.0829 21.3243 21.2962 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 -19.9906 -214.792 26.8193 -209.022 -25.3802 -74.9278 -35.2292 -81.4352 21.8828 GPRESSURE: 107000 -6.90297 -166.79 58.6169 -275.81 31.9905 5.32049 -132.212 -94.5883 49.8026 PRESSAVG: 107000 -5.14688 -51.7213 101.933 -36.1497 21.915 -108.1 39.4332 -82.8866 -107.76 GPRESSAVG: 107000 -14.5188 -53.0403 103.396 -33.9209 36.3241 -102.435 34.2073 -81.5987 -111.32 TIMING: 107000 CPU: 337.568, 0.00412445/step Wall: 337.568, 0.00412445/step, 0.450252 hours remaining, 234.593750 MB of memory in use. ENERGY: 107000 4047.8472 20610.9947 14816.4546 267.4785 -202919.3887 3064.4116 116.2068 0.0000 51924.9395 -108071.0558 298.4133 -159995.9953 -107704.4475 299.8444 -7.8293 24.9634 765815.3378 -30.3305 -29.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 PRESSURE: 107040 -0.44427 3.97563 -243.74 10.5378 -115.234 52.529 -180.637 -43.3611 12.0657 GPRESSURE: 107040 113.13 64.8206 -259.525 -39.7658 -107.951 130.34 -197.307 8.6216 -48.0382 PRESSAVG: 107040 34.7193 -91.4423 9.74928 -85.701 -27.6093 117.112 7.30066 59.194 43.6635 GPRESSAVG: 107040 44.4252 -91.5011 9.00117 -89.4462 -37.4948 110.685 6.18145 59.7812 41.9638 TIMING: 107040 CPU: 337.697, 0.00320983/step Wall: 337.697, 0.00320983/step, 0.350371 hours remaining, 234.593750 MB of memory in use. ENERGY: 107040 4020.0952 20556.7437 14840.6608 254.3055 -202683.6150 2934.9751 107.9558 0.0000 51915.6755 -108053.2034 298.3601 -159968.8789 -107686.0666 298.8993 -34.5374 -14.2864 765455.7994 16.9245 16.2981 PRESSURE: 107080 55.3718 19.9475 11.3764 21.3518 36.4713 -30.1849 140.442 -163.698 118.652 GPRESSURE: 107080 67.1918 -135.988 83.5746 50.023 92.2224 -78.1149 101.481 -84.1536 149.192 PRESSAVG: 107080 89.9529 -46.1418 -87.505 -36.9924 -155.141 -47.2126 20.7977 -162.634 3.30314 GPRESSAVG: 107080 87.4961 -47.5429 -77.3727 -29.8226 -156.291 -47.1561 23.6772 -174.749 7.26573 TIMING: 107080 CPU: 337.82, 0.00308052/step Wall: 337.82, 0.00308052/step, 0.336222 hours remaining, 234.593750 MB of memory in use. ENERGY: 107080 3870.4235 20335.5950 14827.8161 252.0690 -202783.0770 3131.9985 112.6334 0.0000 52089.4330 -108163.1085 299.3587 -160252.5415 -107789.2905 298.6421 70.1652 102.8688 766108.0858 -20.6282 -20.5097 PRESSURE: 107120 367.821 -37.7696 28.0516 -17.9678 136.281 -85.8475 136.446 -218.637 22.433 GPRESSURE: 107120 366.888 -141.791 21.4931 71.5617 199.515 -119.109 102.977 -89.6053 35.3607 PRESSAVG: 107120 -42.877 17.2371 1.9858 18.9801 17.8787 -9.40899 129.191 -142.617 3.48543 GPRESSAVG: 107120 -44.1703 21.8614 -7.41916 6.45555 18.7605 -8.57325 128.4 -136.333 5.2639 TIMING: 107120 CPU: 337.944, 0.00309691/step Wall: 337.944, 0.00309691/step, 0.337976 hours remaining, 234.593750 MB of memory in use. ENERGY: 107120 4014.9371 20558.5595 14866.7848 261.7179 -202706.9288 2912.0900 128.9609 0.0000 51849.3318 -108114.5468 297.9788 -159963.8786 -107749.3428 298.6201 175.5116 200.5878 765669.3544 -7.1710 -6.7153 PRESSURE: 107160 -365.426 90.0354 -118.343 145.31 60.1444 -41.0349 -23.438 -163.144 -210.058 GPRESSURE: 107160 -320.132 116.552 -95.0418 126.149 73.9482 -55.3979 -20.0883 -253.559 -174.69 PRESSAVG: 107160 42.6874 19.2724 28.4802 60.4013 -80.1285 2.97561 127.834 -120.246 -25.0765 GPRESSAVG: 107160 51.2104 15.8619 27.3581 61.631 -86.3677 5.74381 125.561 -125.135 -28.5616 TIMING: 107160 CPU: 338.067, 0.00307821/step Wall: 338.067, 0.00307821/step, 0.335901 hours remaining, 234.593750 MB of memory in use. ENERGY: 107160 3925.5207 20423.0977 14803.7368 250.2278 -202665.7117 2848.1117 123.0886 0.0000 52092.3342 -108199.5942 299.3754 -160291.9284 -107836.0282 298.6991 -171.7799 -140.2913 765500.8849 -20.8392 -21.2396 PRESSURE: 107200 -384.656 -51.0031 -96.6187 -26.4423 -53.3094 19.4594 -41.7337 -78.7079 385.29 GPRESSURE: 107200 -295.307 -16.8848 -81.5651 8.53017 10.7324 86.7453 12.0865 -155.091 307.901 PRESSAVG: 107200 -108.479 -22.5085 -109.039 30.7883 134.117 -87.107 -34.5364 -199.237 -27.2826 GPRESSAVG: 107200 -110.835 -13.4112 -99.7023 36.4016 137.764 -84.2618 -34.5972 -202.414 -27.8 TIMING: 107200 CPU: 338.192, 0.00311782/step Wall: 338.192, 0.00311782/step, 0.340188 hours remaining, 234.593750 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: 107200 3938.9806 20552.8170 14848.2352 242.0085 -202552.1425 2816.5485 113.2876 0.0000 51910.6839 -108129.5813 298.3314 -160040.2652 -107775.9951 299.0100 -17.5582 7.7755 765651.6118 -0.5482 -0.2903 PRESSURE: 107240 -67.2221 37.3025 -187.668 8.72348 139.382 -229.34 -152.475 -243.542 221.282 GPRESSURE: 107240 49.3333 -32.6439 -186.483 17.9765 66.5377 -187.615 -220.851 -189.891 248.644 PRESSAVG: 107240 -83.4006 98.765 -37.8461 94.4315 -49.3744 -93.5625 8.31781 -148.344 123.786 GPRESSAVG: 107240 -88.8724 91.984 -42.6398 90.7755 -44.438 -86.5527 5.95125 -150.281 122.476 TIMING: 107240 CPU: 338.316, 0.00309959/step Wall: 338.316, 0.00309959/step, 0.338165 hours remaining, 234.593750 MB of memory in use. ENERGY: 107240 3896.6913 20639.8334 14855.7338 258.2058 -202949.8538 3098.3342 111.6817 0.0000 52006.9079 -108082.4656 298.8844 -160089.3735 -107717.6100 298.5213 97.8142 121.5049 765164.0269 -2.9963 -3.6116 PRESSURE: 107280 119.865 95.4991 42.6068 -2.4118 154.28 -199.157 37.3504 -147.922 29.8545 GPRESSURE: 107280 87.8526 164.417 34.638 -79.5892 284.093 -241.331 22.4473 19.1076 -0.185492 PRESSAVG: 107280 -54.236 -4.92423 -25.2239 -68.4881 80.2304 -81.042 -6.31528 -72.1053 -142.813 GPRESSAVG: 107280 -53.4377 -2.44559 -31.956 -59.4137 78.4512 -100.988 5.20979 -54.3124 -140.116 TIMING: 107280 CPU: 338.439, 0.00307093/step Wall: 338.439, 0.00307093/step, 0.335005 hours remaining, 234.593750 MB of memory in use. ENERGY: 107280 3935.3103 20506.9438 14798.1623 237.8070 -202710.4274 2840.1496 109.6829 0.0000 52166.4081 -108115.9634 299.8011 -160282.3715 -107749.8865 299.3853 101.3333 123.9201 764787.1579 -38.9394 -38.3676 PRESSURE: 107320 173.152 -74.3582 -109.958 -138.44 63.2467 99.2332 -182.261 171.473 -83.1327 GPRESSURE: 107320 234.06 -68.825 -45.04 -165.365 44.9217 139.044 -216.562 212.281 -46.0705 PRESSAVG: 107320 -109.535 34.7501 -20.0119 -54.917 18.8112 -13.4383 -57.5363 62.0514 -72.4697 GPRESSAVG: 107320 -100.919 29.3776 -13.7811 -56.801 9.88027 -8.33425 -59.0746 49.4179 -72.6284 TIMING: 107320 CPU: 338.563, 0.00309808/step Wall: 338.563, 0.00309807/step, 0.337931 hours remaining, 234.593750 MB of memory in use. ENERGY: 107320 4014.1834 20532.9571 14850.3868 247.4504 -202855.3022 3072.3068 119.7615 0.0000 51904.9442 -108113.3121 298.2984 -160018.2563 -107769.6805 299.0032 51.0887 77.6370 764132.6593 -54.3977 -54.5557 PRESSURE: 107360 -353.144 -71.6274 107.088 -86.8787 -311 -113.142 37.8414 -56.2478 -42.2466 GPRESSURE: 107360 -331.231 -64.3934 139.16 -14.2742 -227.775 -81.5504 65.4383 -68.0379 -54.9839 PRESSAVG: 107360 -101.475 -32.4713 67.2877 -69.0687 -35.2528 -96.2856 -1.58506 -26.0093 94.2253 GPRESSAVG: 107360 -115.14 -24.1503 65.0736 -75.2425 -19.074 -86.9365 0.409795 -18.9799 91.5649 TIMING: 107360 CPU: 338.686, 0.00308329/step Wall: 338.686, 0.00308329/step, 0.336284 hours remaining, 234.593750 MB of memory in use. ENERGY: 107360 3996.3645 20369.7873 14823.9075 260.6038 -202482.2399 2747.8549 120.5709 0.0000 51941.2386 -108221.9124 298.5070 -160163.1509 -107853.4803 299.1405 -235.4637 -204.6633 764855.8100 -14.1675 -14.2165 PRESSURE: 107400 -114.976 -37.8544 -282.198 -51.9289 -387.03 -96.7029 -353.373 -30.6073 -62.546 GPRESSURE: 107400 4.90396 -11.623 -323.566 -41.7506 -473.387 -145.407 -393.433 -92.7263 -17.654 PRESSAVG: 107400 55.3836 18.2316 3.83384 7.99447 4.38715 -131.389 -79.0138 -76.7417 54.9846 GPRESSAVG: 107400 63.4688 11.9086 4.9633 14.2697 -2.39635 -135.884 -79.4123 -83.7262 53.849 TIMING: 107400 CPU: 338.809, 0.00307187/step Wall: 338.809, 0.00307188/step, 0.335005 hours remaining, 234.593750 MB of memory in use. ENERGY: 107400 3995.6033 20502.4514 14826.5163 243.7292 -202641.4564 2741.7083 117.5510 0.0000 52113.2310 -108100.6658 299.4955 -160213.8969 -107741.5030 298.9582 -188.1838 -162.0457 764429.7046 38.2518 38.3072 PRESSURE: 107440 -78.2892 153.805 -21.455 140.961 73.3263 -213.435 -126.407 -138.154 210.128 GPRESSURE: 107440 -56.926 154.368 -50.8041 90.0398 177.046 -257.096 -91.8642 -54.6152 166.55 PRESSAVG: 107440 14.5672 38.2979 -28.2962 20.6818 9.72358 -73.3908 -111.582 11.0065 29.5973 GPRESSAVG: 107440 12.4313 49.9323 -33.7384 7.98662 6.1869 -75.2815 -109.855 24.7147 34.2838 TIMING: 107440 CPU: 338.933, 0.00309425/step Wall: 338.933, 0.00309425/step, 0.337411 hours remaining, 234.593750 MB of memory in use. ENERGY: 107440 3860.8944 20482.4726 14872.1345 257.0708 -202812.6731 2918.4578 123.5066 0.0000 52238.4331 -108059.7034 300.2150 -160298.1365 -107698.1080 299.3489 68.3883 95.5565 765620.3869 17.9627 17.6340 PRESSURE: 107480 -133.101 -40.978 7.57844 -41.2582 182.1 -95.6061 -55.962 -49.8561 215.541 GPRESSURE: 107480 -114.72 -72.3695 -27.5126 25.1203 206.218 -33.158 40.4253 -73.9437 251.691 PRESSAVG: 107480 -13.1279 22.998 158.597 20.1019 -5.01048 1.06861 62.9189 67.4348 69.6884 GPRESSAVG: 107480 -18.3768 20.3215 167.05 31.9294 1.54706 6.30069 60.9251 52.3304 69.7927 TIMING: 107480 CPU: 339.056, 0.00309662/step Wall: 339.056, 0.00309662/step, 0.337635 hours remaining, 234.593750 MB of memory in use. ENERGY: 107480 3993.2961 20605.5865 14856.9732 271.1420 -202920.7656 2984.2605 115.8776 0.0000 52089.8782 -108003.7515 299.3612 -160093.6297 -107648.1699 299.1046 88.1800 114.3964 764884.8969 17.1833 17.6543 PRESSURE: 107520 -61.1643 58.6571 51.5827 63.0375 95.571 -171.553 35.3765 -155.733 -188.82 GPRESSURE: 107520 -3.83971 99.24 50.3519 146.648 171.146 -273.21 69.9968 -240.923 -237.3 PRESSAVG: 107520 9.05216 81.0529 66.5239 76.3896 1.91916 -61.9436 33.2004 -31.9889 -17.1618 GPRESSAVG: 107520 9.48919 70.3656 69.6625 72.2975 -3.41857 -66.3119 22.8642 -33.8961 -13.2983 TIMING: 107520 CPU: 339.179, 0.00305911/step Wall: 339.179, 0.00305911/step, 0.333511 hours remaining, 234.593750 MB of memory in use. ENERGY: 107520 3968.0312 20491.5676 14834.5525 267.9251 -202779.9057 3007.3582 112.2609 0.0000 52142.1294 -107956.0809 299.6615 -160098.2103 -107592.1626 299.4916 -51.4710 -23.3311 765413.1782 -2.0635 -2.4092 PRESSURE: 107560 -365.047 11.2533 128.284 -2.83986 -63.6097 153.206 109.899 80.3684 -72.9141 GPRESSURE: 107560 -362.888 56.5165 108.418 -164.475 -66.495 221.583 145.458 111.419 10.6831 PRESSAVG: 107560 -213.866 -2.2022 146.513 4.56993 92.3648 -18.7832 136.045 -52.521 67.352 GPRESSAVG: 107560 -213.869 4.39057 145.19 4.2095 99.3461 -21.1878 136.383 -41.3976 62.0335 TIMING: 107560 CPU: 339.303, 0.00309923/step Wall: 339.303, 0.00309923/step, 0.337851 hours remaining, 234.593750 MB of memory in use. ENERGY: 107560 4018.7146 20647.6880 14833.3094 256.4200 -202774.7270 2659.1609 116.2458 0.0000 52270.2428 -107972.9455 300.3978 -160243.1883 -107607.8233 299.4095 -167.1904 -139.5665 765343.0296 -18.0496 -17.4966 PRESSURE: 107600 68.313 130.174 86.7084 81.4484 270.902 -31.3395 -1.38878 -100.515 167.977 GPRESSURE: 107600 111.846 43.5749 92.234 211.562 236.683 -80.3782 143.285 -166.329 241.05 PRESSAVG: 107600 -135.834 41.7335 177.046 3.97283 144.943 11.7953 119.113 -66.1108 -81.1146 GPRESSAVG: 107600 -125.542 26.859 177.147 16.2808 134.455 15.4685 123.215 -73.2246 -81.527 TIMING: 107600 CPU: 339.426, 0.00309251/step Wall: 339.426, 0.00309251/step, 0.337083 hours remaining, 234.593750 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: 107600 3901.8979 20578.5390 14835.8889 243.3127 -202883.4841 2911.4342 116.4257 0.0000 52216.2030 -108079.7827 300.0872 -160295.9857 -107703.4402 299.2867 169.0641 196.5264 764016.1745 -24.0018 -24.2046 PRESSURE: 107640 255.93 116.095 208.573 64.558 -83.1722 132.595 147.837 54.2476 85.6726 GPRESSURE: 107640 289.81 19.9471 202.882 106.992 -30.3778 201.493 60.4618 -0.993303 84.1768 PRESSAVG: 107640 65.8249 11.6653 169.322 -39.0338 -2.24607 28.56 92.3452 -37.349 -0.805036 GPRESSAVG: 107640 53.9919 10.5375 167.337 -44.7785 4.07757 28.1243 84.9317 -28.1581 4.5611 TIMING: 107640 CPU: 339.551, 0.00310402/step Wall: 339.551, 0.00310401/step, 0.338303 hours remaining, 234.593750 MB of memory in use. ENERGY: 107640 3967.5743 20422.5069 14885.1188 257.6952 -203022.7476 3016.5372 111.2116 0.0000 52301.4289 -108060.6746 300.5770 -160362.1035 -107700.7745 299.3469 86.1435 114.5362 763223.9401 20.9246 20.8769 PRESSURE: 107680 150.142 -190.829 -5.34761 -210.416 308.829 262.604 -17.8123 132.803 -146.359 GPRESSURE: 107680 319.11 16.5692 109.369 -213.019 202.861 210.714 24.8845 108.198 -119.945 PRESSAVG: 107680 -30.3436 -149.455 145.356 -178.944 64.983 66.6643 113.298 -46.6581 15.2837 GPRESSAVG: 107680 -24.254 -134.079 147.467 -187.209 68.6064 68.4353 117.479 -58.6459 8.23283 TIMING: 107680 CPU: 339.674, 0.00309025/step Wall: 339.674, 0.00309025/step, 0.336769 hours remaining, 234.593750 MB of memory in use. ENERGY: 107680 3974.7186 20478.9153 14847.3377 250.4633 -203194.3817 3320.1802 121.9514 0.0000 52331.4635 -107869.3517 300.7496 -160200.8152 -107500.9657 300.2605 104.2040 134.0084 763055.5656 16.6410 17.5284 PRESSURE: 107720 -34.7165 -200.061 -18.141 -190.027 15.7683 99.861 16.3215 -39.2507 14.3955 GPRESSURE: 107720 55.6353 -51.3625 -24.0493 -207.275 -3.57868 104.586 -46.3134 7.07564 16.4812 PRESSAVG: 107720 39.3458 -35.0751 -37.2064 -45.5437 8.01483 157.957 -21.7226 16.2766 -26.2699 GPRESSAVG: 107720 39.7491 -34.9533 -35.8387 -46.5709 1.03453 154.734 -22.4443 17.6909 -22.3786 TIMING: 107720 CPU: 339.797, 0.00306284/step Wall: 339.797, 0.00306284/step, 0.333748 hours remaining, 234.593750 MB of memory in use. ENERGY: 107720 3993.5230 20537.1866 14849.0859 261.0178 -202788.1694 2901.5918 123.4309 0.0000 52349.0420 -107773.2914 300.8507 -160122.3334 -107414.6458 300.3470 -1.5176 22.8460 764100.6063 7.0302 6.1350 PRESSURE: 107760 -218.369 16.0032 -33.0074 51.0352 -214.101 142.122 -45.4977 15.1922 80.7335 GPRESSURE: 107760 -90.8245 54.6942 -21.8214 96.3327 -195.973 66.0564 107.34 -111.074 26.831 PRESSAVG: 107760 -25.4658 -27.9151 1.89491 -0.589698 -29.6393 163.969 7.33015 23.7496 -50.792 GPRESSAVG: 107760 -24.9034 -39.114 2.33052 -1.62355 -26.7626 165.259 7.42881 24.352 -52.8758 TIMING: 107760 CPU: 339.92, 0.00307975/step Wall: 339.92, 0.00307975/step, 0.335556 hours remaining, 234.593750 MB of memory in use. ENERGY: 107760 4018.6533 20534.0587 14784.7045 254.6170 -202764.3180 2918.6024 120.0404 0.0000 52155.1164 -107978.5253 299.7362 -160133.6417 -107616.8915 300.3051 -117.2453 -86.6556 764479.6873 -35.2990 -34.8473 PRESSURE: 107800 -242.7 -56.5052 -173.837 0.766405 -139.367 -161.917 -167.406 -265.865 14.4868 GPRESSURE: 107800 -295.842 -44.733 -174.701 -20.1011 -33.7173 -144.232 -91.7575 -126.236 24.6391 PRESSAVG: 107800 35.0068 31.3079 -81.0712 82.2044 -14.8535 -7.49542 -86.0373 -118.192 -32.3563 GPRESSAVG: 107800 37.8302 42.8192 -86.7496 88.9488 -19.9206 -3.1913 -77.8161 -110.948 -33.6862 TIMING: 107800 CPU: 340.043, 0.00308304/step Wall: 340.043, 0.00308304/step, 0.33588 hours remaining, 234.593750 MB of memory in use. ENERGY: 107800 4039.7517 20601.7869 14808.4218 264.9145 -203072.0420 2975.3321 120.5601 0.0000 52289.5493 -107971.7256 300.5088 -160261.2749 -107615.2387 300.3526 -122.5268 -101.6401 764013.9227 -4.0676 -5.2589 PRESSURE: 107840 147.321 -246.247 -44.3532 -200.321 25.7597 87.5319 -44.5388 64.9798 -93.6573 GPRESSURE: 107840 189.498 -172.528 -1.00206 -237.116 54.221 86.8113 -6.71363 75.8094 -75.06 PRESSAVG: 107840 -63.8621 -65.0301 -10.6548 -19.2105 42.4064 44.372 -0.760167 -33.6784 53.6175 GPRESSAVG: 107840 -70.3613 -62.4008 -12.4513 -30.6914 50.7711 45.6762 -2.69152 -39.129 54.0928 TIMING: 107840 CPU: 340.167, 0.0030908/step Wall: 340.167, 0.00309079/step, 0.336691 hours remaining, 234.593750 MB of memory in use. ENERGY: 107840 3957.3563 20675.8801 14938.2136 270.4620 -202959.8070 2935.7352 123.7013 0.0000 52126.3174 -107932.1410 299.5707 -160058.4584 -107569.1880 299.9595 26.4744 56.2198 764977.9411 10.7206 11.5009 PRESSURE: 107880 -59.4674 4.45121 -191.348 49.3898 196.003 -78.3299 -192.237 19.7816 75.3908 GPRESSURE: 107880 -82.3328 86.5725 -142.756 137.067 208.717 -92.2836 -209.679 37.2367 153.628 PRESSAVG: 107880 -22.0594 -36.142 21.1533 10.4675 17.919 -47.6142 17.0327 4.29997 -5.97942 GPRESSAVG: 107880 -21.4759 -35.8653 28.1033 17.5203 13.7112 -62.9099 7.94625 4.70167 -1.57789 TIMING: 107880 CPU: 340.291, 0.00309669/step Wall: 340.291, 0.00309669/step, 0.337298 hours remaining, 234.593750 MB of memory in use. ENERGY: 107880 4070.3000 20609.0560 14866.8217 244.5204 -202723.2952 2911.7266 109.5547 0.0000 51997.6807 -107913.6351 298.8314 -159911.3158 -107559.9907 299.4707 70.6421 93.3375 764637.1999 -3.3733 -3.1142 PRESSURE: 107920 -332.761 -114.42 -57.5188 -64.1208 27.1009 53.3811 21.6561 123.329 -264.728 GPRESSURE: 107920 -232.098 -174.113 -143.647 -248.295 -9.51547 77.4203 37.9563 -26.3633 -252.609 PRESSAVG: 107920 -125.843 -42.2077 -91.7305 7.34854 149.452 -60.6276 -50.2855 30.3389 63.8687 GPRESSAVG: 107920 -120.549 -46.7759 -94.1767 8.11231 142.781 -48.7521 -47.6022 27.521 64.4265 TIMING: 107920 CPU: 340.415, 0.00309817/step Wall: 340.415, 0.00309816/step, 0.337424 hours remaining, 234.593750 MB of memory in use. ENERGY: 107920 4003.6666 20584.6422 14779.6852 246.0876 -202112.2940 2560.7262 113.0351 0.0000 51955.4790 -107868.9720 298.5889 -159824.4510 -107510.7064 299.5394 -190.1295 -164.7407 766392.5405 29.1590 28.8860 PRESSURE: 107960 -256.113 -181.615 -106.791 -128.049 -73.6678 -41.8816 -57.5459 1.64862 -507.38 GPRESSURE: 107960 -167.518 -106.137 -52.7952 -43.8257 -29.2216 -82.3887 -39.5994 27.4301 -554.739 PRESSAVG: 107960 -64.0743 -135.654 -79.3194 -83.109 30.4072 -39.2505 -15.4677 8.90558 -18.1185 GPRESSAVG: 107960 -62.0911 -150.322 -86.5106 -82.3419 35.3543 -36.7231 -14.5245 3.34683 -24.0335 TIMING: 107960 CPU: 340.539, 0.00311045/step Wall: 340.539, 0.00311046/step, 0.338729 hours remaining, 234.593750 MB of memory in use. ENERGY: 107960 3906.3782 20529.4815 14821.1312 248.3977 -202234.5336 2463.6182 112.6567 0.0000 52348.5453 -107804.3249 300.8478 -160152.8701 -107423.1964 299.7237 -279.0535 -250.4930 767225.1290 -17.2619 -16.9234 WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES PRESSURE: 108000 54.0986 -50.8287 -244.598 -41.9755 -292.697 81.3098 -200.344 63.5322 -117.108 GPRESSURE: 108000 54.2116 -41.6519 -239.935 -112.375 -278.241 90.2854 -262.791 47.2831 -39.1541 PRESSAVG: 108000 -99.7336 -96.6282 -97.7668 -64.2896 17.9588 13.0845 -42.846 28.9541 19.1097 GPRESSAVG: 108000 -108.922 -74.6369 -92.4829 -63.0084 22.8927 1.46328 -43.6531 41.3085 22.3301 TIMING: 108000 CPU: 340.698, 0.00396919/step Wall: 340.698, 0.00396919/step, 0.432201 hours remaining, 234.593750 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: 108000 4062.2979 20458.2201 14838.3511 249.2951 -202535.8218 2908.6809 109.6868 0.0000 52142.7843 -107766.5056 299.6653 -159909.2899 -107400.3765 299.8396 -118.5690 -87.7277 766970.1912 -20.8884 -21.2332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 PRESSURE: 108040 -66.0281 -28.4932 -176.076 -63.3123 196.442 142.607 -167.249 121.847 376.211 GPRESSURE: 108040 53.049 28.4562 -68.241 57.5618 215.542 81.3382 -289.983 11.8535 320.749 PRESSAVG: 108040 -20.2849 -3.96985 -89.5268 -18.1239 22.0043 -40.8051 -61.2858 -51.9663 -31.3309 GPRESSAVG: 108040 -15.8054 -20.256 -75.4776 -16.1586 18.4189 -28.8981 -66.0154 -54.4937 -31.2942 TIMING: 108040 CPU: 340.824, 0.00314346/step Wall: 340.824, 0.00314346/step, 0.342253 hours remaining, 234.593750 MB of memory in use. ENERGY: 108040 4020.6546 20367.3918 14850.4987 242.0741 -202548.2707 2920.9364 109.0884 0.0000 52280.9553 -107756.6715 300.4594 -160037.6268 -107389.2704 300.2789 168.8749 196.4464 766079.2642 -9.8705 -9.5602 PRESSURE: 108080 1.24332 -112.01 252.733 -177.119 215.267 78.5228 199.873 35.9597 -53.5536 GPRESSURE: 108080 38.1363 -135.562 206.951 -153.098 293.709 205.858 107.77 -28.8777 -73.1811 PRESSAVG: 108080 -1.02228 20.0078 -16.9402 -32.8248 133.024 86.8067 -40.7166 56.3197 27.0832 GPRESSAVG: 108080 -6.64519 21.7153 -25.4158 -26.8115 143.809 81.4901 -39.852 51.3058 21.4517 TIMING: 108080 CPU: 340.947, 0.00308242/step Wall: 340.947, 0.00308242/step, 0.335573 hours remaining, 234.593750 MB of memory in use. ENERGY: 108080 3971.1878 20585.0502 14878.6891 249.8828 -203077.0915 3165.0145 108.5288 0.0000 52265.9689 -107852.7695 300.3732 -160118.7384 -107487.7978 299.6921 54.3188 86.2214 764960.9825 53.0284 52.8718 PRESSURE: 108120 -292.988 55.7125 -122.799 7.51307 -488.124 -59.4463 -146.666 -110.759 -79.5655 GPRESSURE: 108120 -258.929 136.059 -164.261 -6.6955 -494.973 -104.973 -121.444 -143.585 -27.1394 PRESSAVG: 108120 61.9459 -1.30337 -26.3653 -59.5231 -25.8765 -12.6395 -73.0502 -65.9412 20.0223 GPRESSAVG: 108120 69.7817 4.67914 -38.423 -62.0896 -38.7789 -8.68907 -70.8024 -69.286 25.2405 TIMING: 108120 CPU: 341.07, 0.00308028/step Wall: 341.07, 0.00308028/step, 0.335306 hours remaining, 234.593750 MB of memory in use. ENERGY: 108120 3981.7368 20669.1025 14834.8447 261.3757 -202737.0768 2893.7065 114.0879 0.0000 52184.8786 -107797.3443 299.9072 -159982.2229 -107417.3911 299.6473 -286.8925 -260.3472 767120.5739 18.6972 18.7478 PRESSURE: 108160 -17.4036 75.7346 -127.174 97.6884 -175.256 -48.0475 -140.31 -28.9845 41.5525 GPRESSURE: 108160 15.362 26.6188 -101.1 59.1579 -161.641 -77.5625 -143.517 38.6638 72.8423 PRESSAVG: 108160 -64.8753 53.6998 29.7267 32.9946 130.303 -21.0846 13.6239 -46.0011 -66.2774 GPRESSAVG: 108160 -70.6949 58.2424 32.3605 24.7644 134.94 -26.1473 18.8962 -36.5614 -64.2109 TIMING: 108160 CPU: 341.194, 0.00309509/step Wall: 341.194, 0.00309509/step, 0.336884 hours remaining, 234.593750 MB of memory in use. ENERGY: 108160 4004.2162 20642.3952 14827.8725 233.9635 -203087.9142 3077.0138 107.5930 0.0000 52369.7137 -107825.1463 300.9695 -160194.8601 -107454.9152 300.2607 -50.3690 -24.4790 766429.7855 -0.2833 0.0115 PRESSURE: 108200 -260.796 -218.69 137.805 -120.577 -187.79 -326.489 154.166 -224.133 -102.509 GPRESSURE: 108200 -294.64 -140.234 249.056 -114.498 -112.695 -367.132 114.129 -174.982 -71.6381 PRESSAVG: 108200 -33.6191 -115.93 -24.8887 -48.8842 89.9607 -171.838 -20.0292 -106.997 63.2007 GPRESSAVG: 108200 -29.0105 -123.77 -17.8264 -43.9718 86.1906 -171.575 -33.3928 -103.972 61.049 TIMING: 108200 CPU: 341.318, 0.00309029/step Wall: 341.318, 0.00309029/step, 0.336326 hours remaining, 234.593750 MB of memory in use. ENERGY: 108200 4059.2010 20572.5142 14869.2764 262.6726 -202694.4949 2750.4779 119.2229 0.0000 52251.8876 -107809.2422 300.2923 -160061.1298 -107438.8513 300.5805 -183.6983 -159.6579 766418.7425 39.8474 39.4097 PRESSURE: 108240 -395.238 45.1115 -55.6638 146.703 26.1588 -182.275 -69.53 -57.359 -248.178 GPRESSURE: 108240 -260.09 139.116 -125.652 32.7718 -30.274 -125.287 -51.2982 -62.6823 -219.619 PRESSAVG: 108240 -26.6109 -51.4308 31.1653 44.9185 -41.3051 -190.987 31.8484 -76.7124 25.6748 GPRESSAVG: 108240 -25.5005 -43.7175 29.3049 41.1393 -38.8927 -189.711 50.1147 -81.7873 21.3711 TIMING: 108240 CPU: 341.441, 0.00308999/step Wall: 341.441, 0.00308999/step, 0.336259 hours remaining, 234.593750 MB of memory in use. ENERGY: 108240 4065.5019 20627.9941 14795.4439 255.7500 -202453.7852 2782.4631 119.0763 0.0000 52014.2800 -107793.2760 298.9268 -159807.5559 -107437.8526 299.9857 -205.7523 -169.9944 767868.1755 -14.0804 -14.3407 PRESSURE: 108280 -121.414 -83.5745 271.69 -43.7892 -152.327 -193.642 186.434 -120.888 -119.453 GPRESSURE: 108280 -249.805 -153.748 256.298 1.97568 -67.2085 -158.789 250.372 -200.357 -9.88343 PRESSAVG: 108280 -70.1102 -29.9046 131.94 49.8055 -78.7402 -166.987 75.3331 -59.4257 -41.4538 GPRESSAVG: 108280 -72.3349 -35.0232 127.999 49.1321 -76.279 -170.872 69.7901 -68.8411 -41.6388 TIMING: 108280 CPU: 341.564, 0.00307448/step Wall: 341.564, 0.00307448/step, 0.334538 hours remaining, 234.593750 MB of memory in use. ENERGY: 108280 4009.8021 20553.2976 14894.3010 247.9022 -202860.9784 2819.3552 114.0999 0.0000 52431.2348 -107790.9857 301.3230 -160222.2205 -107420.9600 299.5717 -131.0645 -108.9655 767402.0669 -63.4347 -63.4176 LDB: ============= START OF LOAD BALANCING ============== 354.759 LDB: ============== END OF LOAD BALANCING =============== 354.759 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 354.761 PRESSURE: 108320 -47.0932 -21.8728 131.175 -62.8781 231.209 -227.475 38.0348 -256.051 544.806 GPRESSURE: 108320 123.976 82.4825 243.651 -69.034 169.26 -241.475 128.245 -106.927 540.349 PRESSAVG: 108320 45.205 -5.04969 223.438 -0.744281 139.089 -59.5343 122.145 -41.3352 48.8413 GPRESSAVG: 108320 46.9557 -3.85661 226.694 -4.0746 133.526 -57.2603 122.83 -33.5662 52.6715 TIMING: 108320 CPU: 341.689, 0.0031335/step Wall: 341.689, 0.00313349/step, 0.340924 hours remaining, 233.558594 MB of memory in use. ENERGY: 108320 4003.8969 20551.7422 14949.8280 240.6221 -203189.2511 3129.8177 114.6879 0.0000 52345.3277 -107853.3286 300.8293 -160198.6563 -107480.1761 300.3557 242.9740 277.8618 764484.1463 77.7117 77.7178 PRESSURE: 108360 159.475 60.0687 142.564 -32.8561 69.7951 -35.3128 71.3004 -36.5244 209.37 GPRESSURE: 108360 149.288 53.0104 180.485 -49.3097 146.445 -94.793 6.89819 17.7174 213.31 PRESSAVG: 108360 -118.627 -95.9666 160.965 -170.852 40.7067 -40.5874 81.0164 -50.0551 55.1431 GPRESSAVG: 108360 -121.3 -94.7543 162.357 -163.185 46.5625 -47.4053 71.426 -43.9566 51.5519 TIMING: 108360 CPU: 341.813, 0.00309523/step Wall: 341.813, 0.00309523/step, 0.336727 hours remaining, 233.558594 MB of memory in use. ENERGY: 108360 3984.2883 20623.5837 14874.7019 260.7466 -202630.3097 2744.9622 107.5757 0.0000 52155.2965 -107879.1547 299.7372 -160034.4512 -107514.9863 299.8025 146.2134 169.6809 765491.2331 -7.5925 -7.7284 LDB: ============= START OF LOAD BALANCING ============== 355.07 LDB: Largest compute 7020 load 0.031219 is 16.0% of average load 0.195222 LDB: Average compute 0.004379 is 2.2% of average load 0.195222 LDB: TIME 355.074 LOAD: AVG 0.195222 MAX 0.21803 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.559 MB LDB: TIME 355.074 LOAD: AVG 0.195222 MAX 0.21803 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.559 MB LDB: TIME 355.074 LOAD: AVG 0.195222 MAX 0.214872 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.559 MB LDB: ============== END OF LOAD BALANCING =============== 355.076 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 355.081 PRESSURE: 108400 -280.729 92.7098 24.937 20.8 -138.084 78.2594 -64.1893 107.808 -281.193 GPRESSURE: 108400 -120.806 36.2155 -18.5171 79.125 -190.768 103.846 35.8354 182.436 -293.532 PRESSAVG: 108400 -132.196 -46.2604 68.543 -136.184 -22.4785 53.9403 -12.1592 68.6866 -14.9887 GPRESSAVG: 108400 -126.033 -48.7764 67.9681 -143.474 -22.2567 55.449 -6.63007 70.6451 -21.2477 TIMING: 108400 CPU: 341.948, 0.00337134/step Wall: 341.948, 0.00337134/step, 0.366727 hours remaining, 233.371094 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: 108400 3989.2332 20676.3640 14936.3072 264.1490 -202681.5413 2818.0318 109.3021 0.0000 52011.4442 -107876.7097 298.9105 -159888.1539 -107515.6431 299.1784 -233.3354 -201.7020 765351.3381 -56.5545 -56.5124 PRESSURE: 108440 -50.123 -215.678 131.38 -223.589 -85.1145 -143.284 117.721 -89.7824 79.4607 GPRESSURE: 108440 -97.7909 -248.846 -3.06313 -231.848 30.9756 -117.823 109.725 -165.376 96.9698 PRESSAVG: 108440 39.2486 -34.2245 -33.0802 -83.1795 80.0469 -61.6592 -90.9301 -18.0135 58.4733 GPRESSAVG: 108440 33.8294 -26.3522 -37.2228 -77.1568 81.4927 -51.6555 -91.4661 -34.0919 61.5633 TIMING: 108440 CPU: 342.072, 0.00310886/step Wall: 342.072, 0.00310886/step, 0.33814 hours remaining, 233.371094 MB of memory in use. ENERGY: 108440 4049.0015 20535.6180 14857.7729 243.9920 -202766.1914 2831.1090 110.1106 0.0000 52197.6212 -107940.9662 299.9804 -160138.5873 -107579.9230 299.3974 -18.5923 10.0515 765508.3462 59.2563 58.9618 PRESSURE: 108480 -94.4405 -66.591 99.9271 -71.9047 329.032 323.946 81.116 319.347 69.4764 GPRESSURE: 108480 -7.46335 -155.879 44.0096 -75.3378 318.767 379.863 113.584 250.755 77.046 PRESSAVG: 108480 72.0145 -3.92393 -18.4347 3.26188 -28.2086 -42.6409 -27.1087 0.39822 -15.8697 GPRESSAVG: 108480 67.9149 -17.9317 -15.3043 -11.9425 -29.0746 -40.5668 -26.9935 2.84825 -10.2953 TIMING: 108480 CPU: 342.196, 0.00309995/step Wall: 342.196, 0.00309994/step, 0.337136 hours remaining, 233.371094 MB of memory in use. ENERGY: 108480 3907.0907 20669.8842 14841.9530 258.3610 -202905.2277 2909.6526 108.3765 0.0000 52172.6367 -108037.2731 299.8369 -160209.9098 -107673.7175 299.6851 101.3561 129.4498 766432.3022 9.3120 9.5150 PRESSURE: 108520 207.05 -66.3046 -165.337 -84.0208 -155.626 8.84189 -187.682 -40.2268 -230.657 GPRESSURE: 108520 145.581 68.7427 -142.495 -16.9438 -38.9177 -67.7569 -213.875 15.5998 -215.816 PRESSAVG: 108520 -19.0231 70.1091 -18.3665 58.2992 -98.483 35.8357 -43.5419 -1.61073 54.0971 GPRESSAVG: 108520 -10.8604 81.0931 -6.63837 68.5178 -100.536 28.2149 -40.5019 9.31689 47.023 TIMING: 108520 CPU: 342.321, 0.00312207/step Wall: 342.321, 0.00312207/step, 0.339508 hours remaining, 233.371094 MB of memory in use. ENERGY: 108520 3961.8744 20631.4049 14927.2205 239.6099 -203463.9153 3410.6106 101.1851 0.0000 52207.1919 -107984.8181 300.0354 -160192.0099 -107629.3269 299.4257 -59.7444 -36.3841 766278.6991 -21.1363 -21.4577 PRESSURE: 108560 -210.42 -91.8668 174.708 -95.8052 -434.405 104.8 149.953 10.6173 312.676 GPRESSURE: 108560 -172.807 -81.6466 253.98 -97.6821 -331.851 18.6367 190.728 27.2928 263.017 PRESSAVG: 108560 63.1994 -60.216 57.7892 -73.3835 -89.0048 97.1302 28.4767 19.9309 -4.6529 GPRESSAVG: 108560 58.8981 -64.9438 51.8937 -66.7043 -84.956 91.1092 25.2577 17.0468 -3.60813 TIMING: 108560 CPU: 342.445, 0.00310133/step Wall: 342.445, 0.00310133/step, 0.337217 hours remaining, 233.371094 MB of memory in use. ENERGY: 108560 3976.8427 20417.9860 14882.7394 242.2404 -202846.6352 2976.4340 108.7437 0.0000 52171.0137 -108070.6353 299.8275 -160241.6491 -107702.2653 299.9804 -110.7163 -80.5468 766273.6453 -10.1528 -9.8887 PRESSURE: 108600 -242.398 -36.6324 -44.7299 -53.5271 25.5556 -78.2266 -31.1905 -119.133 19.1579 GPRESSURE: 108600 -156.308 -108.892 -71.9456 -84.8025 -70.5847 -60.4989 -138.233 -131.377 93.6029 PRESSAVG: 108600 70.1666 -27.2678 29.7879 -36.0816 42.8217 79.9719 25.3908 18.633 -23.6212 GPRESSAVG: 108600 73.9468 -31.5088 22.7109 -34.7793 32.9181 92.3151 24.971 9.52297 -17.958 TIMING: 108600 CPU: 342.571, 0.00313858/step Wall: 342.571, 0.00313858/step, 0.341233 hours remaining, 233.371094 MB of memory in use. ENERGY: 108600 3974.7867 20768.3261 14855.9072 218.9311 -202937.5108 2900.3153 115.7858 0.0000 52056.0493 -108047.4093 299.1668 -160103.4586 -107682.4965 299.4591 -65.8947 -44.4299 764766.0594 29.7890 29.6356 PRESSURE: 108640 -222.984 40.4412 -41.561 6.15941 -163.184 4.18879 26.0352 -16.2605 -278.341 GPRESSURE: 108640 -193.159 72.276 -55.3862 -3.0138 -129.508 142.649 -30.8507 11.2449 -262.189 PRESSAVG: 108640 10.7464 -10.4174 -33.432 -36.2843 27.932 -34.8207 5.62605 -71.1231 15.4014 GPRESSAVG: 108640 8.98461 -12.4517 -32.9093 -32.2813 31.5507 -36.546 5.80005 -63.0507 14.0147 TIMING: 108640 CPU: 342.696, 0.00312409/step Wall: 342.696, 0.00312409/step, 0.339623 hours remaining, 233.371094 MB of memory in use. ENERGY: 108640 4001.4058 20653.1785 14960.8938 247.0090 -202538.2273 2652.2616 106.5105 0.0000 51886.2811 -108030.6870 298.1912 -159916.9681 -107673.3600 299.6056 -221.5032 -194.9518 764679.6026 18.0266 18.1833 PRESSURE: 108680 -311.959 12.1109 161.839 -20.1863 234.994 -228.67 200.824 -206.799 352.689 GPRESSURE: 108680 -200.055 101.816 166.924 -130.627 294.346 -177.317 105.103 -135.913 274.624 PRESSAVG: 108680 -97.0238 96.5841 -14.496 54.5278 63.3586 -67.2209 52.1553 -57.8136 25.5988 GPRESSAVG: 108680 -97.2777 96.4823 -9.07056 50.4617 62.9313 -67.6035 51.3007 -65.0567 26.8276 TIMING: 108680 CPU: 342.821, 0.003139/step Wall: 342.821, 0.003139/step, 0.341209 hours remaining, 233.371094 MB of memory in use. ENERGY: 108680 3980.3252 20562.0539 14883.2416 236.2025 -203040.3287 2952.9103 109.8843 0.0000 52175.4451 -108140.2659 299.8530 -160315.7109 -107769.6512 299.5330 91.9081 122.9714 763362.9016 -2.6888 -2.5062 PRESSURE: 108720 -311.051 153.787 -34.8608 122.223 -32.199 -106.985 -4.28055 -11.9318 -204.133 GPRESSURE: 108720 -363.3 110.022 -131.461 106.684 21.3119 -64.5472 3.62759 79.6758 -110.273 PRESSAVG: 108720 10.6381 -32.4379 53.4737 -55.7391 107.187 -35.1256 73.9166 39.1308 -39.7588 GPRESSAVG: 108720 6.6316 -20.8653 44.7108 -55.4695 108.13 -38.0351 69.8937 39.4851 -35.3191 TIMING: 108720 CPU: 342.947, 0.00312991/step Wall: 342.947, 0.00312991/step, 0.340186 hours remaining, 233.371094 MB of memory in use. ENERGY: 108720 3927.1313 20676.1496 14903.3361 226.3039 -202760.6209 2628.3321 121.0232 0.0000 52094.0216 -108184.3231 299.3851 -160278.3447 -107831.9355 299.2033 -182.4610 -150.7538 763931.3814 26.0222 26.4808 PRESSURE: 108760 -400.003 -92.6356 9.54458 -116.493 229.371 -227.388 18.8357 -114.257 -482.415 GPRESSURE: 108760 -323.368 -57.2697 70.1741 -147.729 201.948 -217.934 -74.1053 -43.276 -451.318 PRESSAVG: 108760 -143.352 85.3999 1.53933 49.7752 82.5822 -37.4816 25.8763 59.0254 99.3768 GPRESSAVG: 108760 -144.909 79.2202 -0.71238 40.6718 86.6203 -38.5902 38.0984 67.4849 96.9218 TIMING: 108760 CPU: 343.071, 0.00311953/step Wall: 343.071, 0.00311953/step, 0.339023 hours remaining, 233.375000 MB of memory in use. ENERGY: 108760 3887.5343 20575.2316 14865.2273 256.3918 -202650.6376 2523.6444 116.5243 0.0000 52278.5893 -108147.4947 300.4458 -160426.0839 -107775.1305 299.4262 -217.6824 -190.9124 763656.0492 12.8691 12.8778 PRESSURE: 108800 23.3957 -68.668 107.706 -66.3266 123.578 145.994 124.269 220.737 217.853 GPRESSURE: 108800 29.7995 -172.694 86.5953 -16.8519 164.444 164.495 103.675 213.424 261.773 PRESSAVG: 108800 17.8075 14.0936 -37.5707 8.48442 42.4558 -86.1411 -29.7792 12.3311 -3.30883 GPRESSAVG: 108800 21.2082 23.3956 -28.7059 12.7046 41.3969 -84.8679 -34.0231 4.38364 -5.35059 TIMING: 108800 CPU: 343.196, 0.00310622/step Wall: 343.196, 0.00310623/step, 0.337544 hours remaining, 233.375000 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: 108800 3994.4049 20538.3273 14897.2823 223.8854 -203299.5305 3115.4198 113.4810 0.0000 52337.2815 -108079.4483 300.7831 -160416.7298 -107718.4834 299.6263 121.6088 152.0055 762493.0552 18.9848 19.0848 PRESSURE: 108840 43.2453 199.177 -412.437 184.454 33.1272 -51.3784 -361.254 -77.4984 290.263 GPRESSURE: 108840 8.18037 152.706 -398.905 223.469 90.2266 -26.3307 -290.772 -67.2145 342.379 PRESSAVG: 108840 74.6978 -11.9338 -65.7376 -15.4248 -104.618 30.2898 -32.0386 56.281 -21.0084 GPRESSAVG: 108840 75.604 -20.5562 -69.321 -15.1632 -109.023 32.5792 -36.251 62.5937 -17.524 TIMING: 108840 CPU: 343.32, 0.00311349/step Wall: 343.32, 0.00311349/step, 0.338298 hours remaining, 233.515625 MB of memory in use. ENERGY: 108840 4029.4341 20490.2654 14880.0811 255.4612 -202835.6361 2775.5086 117.3056 0.0000 52162.9709 -108124.6093 299.7813 -160287.5801 -107761.9882 299.6396 122.2119 146.9286 763723.9132 -16.9763 -16.9811 PRESSURE: 108880 -9.45223 91.7312 66.2335 68.6293 26.0692 -102.258 151.406 -150.185 -227.049 GPRESSURE: 108880 -97.7184 68.585 -15.0572 74.1632 37.8045 -39.8222 257.307 -224.892 -64.6536 PRESSAVG: 108880 -23.1222 55.6272 25.163 38.4941 14.9789 59.4723 92.241 18.6127 6.45044 GPRESSAVG: 108880 -29.0238 50.2934 25.5958 51.8114 19.2671 62.238 96.4898 21.0624 8.14729 TIMING: 108880 CPU: 343.445, 0.00311274/step Wall: 343.445, 0.00311274/step, 0.338182 hours remaining, 233.515625 MB of memory in use. ENERGY: 108880 3995.0106 20764.2692 14878.2392 241.6158 -202965.0566 2692.4631 110.3478 0.0000 52139.8152 -108143.2956 299.6482 -160283.1108 -107777.7696 299.4458 -70.1441 -41.5225 764567.7015 -0.5643 -0.5365 PRESSURE: 108920 63.3648 9.62921 70.3758 -43.4842 274.64 24.1628 187.77 -79.5049 23.2576 GPRESSURE: 108920 176.99 -71.1499 139.313 -68.8863 280.679 -42.9023 152.348 86.7797 -37.0832 PRESSAVG: 108920 -5.56515 61.7976 -82.2956 18.3024 79.2378 68.6924 24.8264 -3.8325 -8.91064 GPRESSAVG: 108920 3.4652 67.3099 -89.3637 1.46505 76.3891 66.3548 22.1374 -13.8104 -16.2552 TIMING: 108920 CPU: 343.569, 0.00311619/step Wall: 343.569, 0.0031162/step, 0.338523 hours remaining, 233.515625 MB of memory in use. ENERGY: 108920 3978.7054 20689.9724 14851.1174 236.3096 -203324.3965 3260.0828 103.2875 0.0000 51944.6942 -108260.2273 298.5269 -160204.9215 -107900.9368 298.9413 120.4206 140.1953 764078.6153 21.5874 21.1997 PRESSURE: 108960 63.6143 -114.268 41.2563 -195.08 -104.336 87.4458 115.509 -34.3867 312.617 GPRESSURE: 108960 102.038 -30.8406 36.1399 -162.992 -107.51 106.321 0.748964 -19.7941 350.908 PRESSAVG: 108960 -80.4203 18.1923 -2.26498 -46.2284 112.303 109.39 90.8677 -5.5383 68.7187 GPRESSAVG: 108960 -85.2185 25.6513 4.30207 -40.7744 117.944 98.8209 85.1435 6.78581 67.752 TIMING: 108960 CPU: 343.694, 0.00312291/step Wall: 343.694, 0.00312291/step, 0.339217 hours remaining, 233.515625 MB of memory in use. ENERGY: 108960 3993.2102 20513.2793 14896.3623 262.7713 -202896.2130 2829.1736 115.2362 0.0000 52089.0291 -108197.1510 299.3564 -160286.1801 -107838.1397 299.1886 90.6319 115.1452 764864.4105 33.5339 33.4925 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 207.017 0.714204 136.076 -71.8655 386.463 56.6391 120.673 -31.3637 -141.046 GPRESSURE: 109000 283.722 53.3761 139.169 -178.62 326.739 54.1037 61.9046 -113.793 -76.3674 PRESSAVG: 109000 -88.6851 26.7896 19.8972 -52.3944 155.41 200.451 46.9455 98.8542 -29.2729 GPRESSAVG: 109000 -85.5761 30.9038 17.2426 -58.2488 149.854 209.672 48.2055 87.0991 -26.5288 TIMING: 109000 CPU: 343.865, 0.00425905/step Wall: 343.865, 0.00425905/step, 0.46258 hours remaining, 233.863281 MB of memory in use. ENERGY: 109000 4035.9468 20521.2733 14937.2648 239.0710 -203018.4394 3000.6621 118.0460 0.0000 52006.5438 -108159.6316 298.8823 -160166.1754 -107796.6479 299.0456 150.8113 178.0311 764582.2258 12.4839 12.5832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 PRESSURE: 109040 -219.594 62.5757 -141.139 18.8912 -12.1812 99.301 -184.474 47.9126 -48.5158 GPRESSURE: 109040 -206.873 101.983 -210.295 113.223 11.1938 190.439 -8.79517 88.8896 -2.95948 PRESSAVG: 109040 137.175 83.1028 -68.153 29.3535 -35.7002 131.11 -110.501 57.3454 50.1029 GPRESSAVG: 109040 137.105 81.3464 -65.4914 38.2345 -30.9897 127.738 -102.106 64.2127 44.5605 TIMING: 109040 CPU: 343.991, 0.00316577/step Wall: 343.991, 0.00316577/step, 0.343803 hours remaining, 233.863281 MB of memory in use. ENERGY: 109040 3964.6366 20569.5843 14877.8970 252.7572 -202917.3985 2994.6465 114.0969 0.0000 51902.9554 -108240.8245 298.2870 -160143.7799 -107877.2662 299.1099 -93.4304 -66.2130 765688.2322 50.5260 50.2252 PRESSURE: 109080 -114.305 160.36 120.776 165.465 -332.516 10.1464 73.2517 -66.0012 -150.328 GPRESSURE: 109080 -44.4583 130.008 97.0841 226.469 -281.381 -46.4994 20.8488 -56.2282 -188.692 PRESSAVG: 109080 -98.9837 49.7579 40.1451 29.8749 -29.9382 51.1638 2.5307 -1.53999 -40.8198 GPRESSAVG: 109080 -103.482 47.4572 40.5511 24.1318 -33.3854 63.2106 -9.3511 -7.58983 -31.3453 TIMING: 109080 CPU: 344.115, 0.00310031/step Wall: 344.115, 0.00310031/step, 0.336659 hours remaining, 233.863281 MB of memory in use. ENERGY: 109080 4017.0588 20396.4948 14803.9012 244.5362 -202828.9922 2955.2730 109.5518 0.0000 52165.3200 -108136.8563 299.7948 -160302.1763 -107773.2053 299.3261 -199.0495 -171.5103 766169.4331 -56.5806 -56.0708 PRESSURE: 109120 -172.749 148.081 194.938 171.632 23.1005 -224.746 169.592 -307.54 118.608 GPRESSURE: 109120 -114.59 157.646 186.954 154.443 50.4093 -236.742 229.648 -172.224 102.311 PRESSAVG: 109120 -55.4033 112.21 3.19723 126.202 -18.3246 -42.5729 -36.8026 -133.681 -42.6488 GPRESSAVG: 109120 -52.2493 108.032 5.97464 127.308 -19.3744 -53.0139 -31.2375 -126.787 -46.5442 TIMING: 109120 CPU: 344.241, 0.00314424/step Wall: 344.241, 0.00314424/step, 0.341395 hours remaining, 233.863281 MB of memory in use. ENERGY: 109120 3940.8100 20611.0110 14838.2949 249.0108 -203348.2986 3384.7770 108.9838 0.0000 52052.2813 -108163.1298 299.1452 -160215.4111 -107800.1231 299.5690 -10.3468 12.7099 766533.3703 -38.7922 -39.3893 PRESSURE: 109160 355.681 -70.2867 -96.7549 -24.5909 -233.306 -100.003 -101.599 -149.753 140.578 GPRESSURE: 109160 326.52 -18.6603 -126.872 -26.9661 -115.572 -170.458 -8.59448 -154.094 131.506 PRESSAVG: 109160 -46.3249 -62.6907 18.3015 -31.1324 -8.59881 -26.5014 4.98199 -84.5126 45.5793 GPRESSAVG: 109160 -48.4558 -63.5534 9.73179 -30.6783 -0.422044 -26.89 17.8653 -101.805 40.6017 TIMING: 109160 CPU: 344.365, 0.00310379/step Wall: 344.365, 0.00310379/step, 0.336968 hours remaining, 233.863281 MB of memory in use. ENERGY: 109160 3980.0923 20595.2138 14883.6360 249.4938 -202852.8585 3036.0293 125.5611 0.0000 51931.2195 -108051.6126 298.4494 -159982.8321 -107694.1284 299.3376 87.6513 114.1515 766683.9885 -3.1148 -2.7587 PRESSURE: 109200 -303.296 6.39179 181.572 13.9862 78.0491 14.8025 212.624 51.4695 -237.003 GPRESSURE: 109200 -213.946 -21.8201 217.45 -18.0144 -9.28342 98.2468 171.979 91.9837 -166.899 PRESSAVG: 109200 86.0276 5.84984 17.3547 33.9519 70.1704 -20.31 39.7689 -28.989 33.552 GPRESSAVG: 109200 92.451 7.92347 23.412 31.7448 58.3935 -16.5691 31.1427 -8.68269 38.7955 TIMING: 109200 CPU: 344.489, 0.00310386/step Wall: 344.489, 0.00310386/step, 0.336941 hours remaining, 233.863281 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: 109200 3918.9259 20514.0307 14888.4111 242.0207 -203064.7370 2863.1648 123.6065 0.0000 52402.1653 -108112.4122 301.1560 -160514.5775 -107748.3715 299.7006 -154.0831 -130.0426 766374.7833 63.2500 63.2133 PRESSURE: 109240 -141.583 -147.655 -32.7291 -165.386 -83.6455 106.506 -6.32707 115.875 -79.7097 GPRESSURE: 109240 -210.03 -75.2215 -50.2426 -11.5288 -31.0857 57.6928 -29.3149 212.365 29.3708 PRESSAVG: 109240 -35.7659 5.39231 -144.81 11.984 -63.391 5.86002 -115.58 35.9189 -72.7155 GPRESSAVG: 109240 -39.2287 6.1256 -143.282 18.7107 -61.5962 -7.37976 -112.382 27.501 -70.9194 TIMING: 109240 CPU: 344.613, 0.00309233/step Wall: 344.613, 0.00309233/step, 0.335655 hours remaining, 233.863281 MB of memory in use. ENERGY: 109240 3990.5975 20446.5691 14897.8665 246.1389 -203062.4235 3181.1626 124.1070 0.0000 52069.6708 -108106.3110 299.2451 -160175.9818 -107743.7386 299.7660 -101.6461 -70.5817 767134.2808 -57.2908 -57.2481 PRESSURE: 109280 -483.694 199.703 -81.6089 97.7473 -153.681 179.824 -33.6133 163.039 -522.01 GPRESSURE: 109280 -442.016 139.698 -141.085 45.8014 -173.885 102.25 37.2905 144.174 -456.537 PRESSAVG: 109280 -106.139 25.2919 -14.6698 -42.4688 63.922 81.4776 18.1535 74.2917 54.2332 GPRESSAVG: 109280 -108.895 26.53 -13.9418 -48.1906 67.3489 93.1356 11.4141 70.0286 54.232 TIMING: 109280 CPU: 344.737, 0.00310641/step Wall: 344.737, 0.00310641/step, 0.337149 hours remaining, 233.863281 MB of memory in use. ENERGY: 109280 3999.7528 20589.5513 14835.0205 229.0173 -202425.7188 2437.4217 121.7370 0.0000 52126.8028 -108086.4154 299.5735 -160213.2182 -107728.1970 299.8625 -386.4615 -357.4792 768339.8880 4.0052 4.2285 PRESSURE: 109320 -218.024 -17.3805 -62.1632 -94.2505 -498.809 153.304 6.02477 93.8599 -276.991 GPRESSURE: 109320 -172.919 42.7001 -81.0918 23.221 -479.602 12.9492 -88.1843 137.018 -271.353 PRESSAVG: 109320 -125.945 75.9048 -114.882 -12.4995 119.649 -9.60809 -62.7455 -37.624 -42.6619 GPRESSAVG: 109320 -122.707 74.7636 -123.62 -11.0966 120.387 -11.7294 -55.1826 -30.257 -46.4623 TIMING: 109320 CPU: 344.862, 0.00310747/step Wall: 344.862, 0.00310746/step, 0.337229 hours remaining, 233.863281 MB of memory in use. ENERGY: 109320 3995.5020 20682.4944 14871.3469 218.5507 -203164.7265 2955.9127 116.5775 0.0000 52186.2095 -108138.1328 299.9149 -160324.3423 -107781.0589 300.0884 -331.2745 -307.9581 767336.0634 -16.3195 -16.2608 PRESSURE: 109360 -82.9569 167.427 -127.947 95.4022 -17.0091 -251.62 -84.5855 -345.391 39.9681 GPRESSURE: 109360 -70.3225 198.977 -36.0095 -67.0123 49.6392 -286.975 -137.469 -176.036 62.6948 PRESSAVG: 109360 27.8899 45.367 -63.2046 -31.5673 26.9916 -21.2726 6.43429 -92.8637 100.116 GPRESSAVG: 109360 25.614 48.2665 -59.5942 -37.1396 27.7623 -21.3529 0.280436 -89.3599 100.803 TIMING: 109360 CPU: 344.986, 0.00310035/step Wall: 344.986, 0.00310035/step, 0.336422 hours remaining, 233.863281 MB of memory in use. ENERGY: 109360 4011.5166 20532.2954 14759.4431 233.6578 -203198.2659 3178.8451 122.0520 0.0000 52269.5811 -108090.8748 300.3940 -160360.4559 -107740.5278 300.6903 -19.9993 14.0038 767181.5099 51.6657 51.3931 PRESSURE: 109400 -90.7265 -19.8348 -30.7357 -74.2775 193.834 111.425 23.4605 -11.588 252.391 GPRESSURE: 109400 9.11326 -25.2708 -104.288 97.9574 163.822 137.27 39.4101 -108.355 264.366 PRESSAVG: 109400 -45.6218 114.77 15.3949 43.1719 18.4262 -30.1782 44.5958 -139.749 60.7461 GPRESSAVG: 109400 -41.268 116.535 10.0889 46.9047 18.4144 -29.2551 50.7281 -149.172 57.0805 TIMING: 109400 CPU: 345.109, 0.00307905/step Wall: 345.109, 0.00307905/step, 0.334077 hours remaining, 233.882812 MB of memory in use. ENERGY: 109400 4015.1886 20687.8943 14826.4049 246.6057 -203320.2347 3167.3682 111.6448 0.0000 52215.1935 -108049.9347 300.0814 -160265.1281 -107689.6340 299.4845 118.4998 145.7670 766330.1644 11.1835 11.4090 PRESSURE: 109440 38.3637 -29.9031 -100.223 -30.418 217.371 36.3914 -93.3385 -38.0007 -58.7099 GPRESSURE: 109440 64.8413 -50.9847 -66.1976 -114.062 246.176 70.5742 -15.9013 -26.4578 -25.2923 PRESSAVG: 109440 81.0475 9.49967 -40.0998 -12.7948 -40.1437 27.4693 -3.01413 -93.7415 -7.99672 GPRESSAVG: 109440 76.5661 7.71277 -33.7199 -14.1331 -43.1221 37.1003 -9.15621 -90.1748 -2.90314 TIMING: 109440 CPU: 345.232, 0.00308015/step Wall: 345.232, 0.00308015/step, 0.334162 hours remaining, 233.878906 MB of memory in use. ENERGY: 109440 4024.2495 20401.5987 14875.4888 240.4153 -203109.4842 3049.9313 111.3957 0.0000 52464.0741 -107942.3308 301.5118 -160406.4050 -107582.8724 300.5044 65.6748 95.2416 766032.7781 10.9690 10.1803 PRESSURE: 109480 175.431 11.3521 101.997 46.0055 127.587 35.6292 123.376 36.5404 35.1714 GPRESSURE: 109480 131.764 97.393 -10.0735 45.1383 238.237 18.0534 77.292 -2.12436 37.0047 PRESSAVG: 109480 -119.176 40.1423 -49.2073 52.51 90.6621 -18.6201 -38.4625 -45.1431 -52.5269 GPRESSAVG: 109480 -117.89 48.8668 -48.4939 49.3331 90.3889 -26.6047 -32.5491 -47.7371 -52.3207 TIMING: 109480 CPU: 345.356, 0.00308746/step Wall: 345.356, 0.00308746/step, 0.33492 hours remaining, 233.878906 MB of memory in use. ENERGY: 109480 4032.6240 20500.0793 14902.6765 259.9862 -202932.9442 2958.4216 120.0689 0.0000 52213.2959 -107945.7918 300.0705 -160159.0878 -107576.9533 300.3102 112.7299 135.6685 767095.9953 -27.0136 -26.6074 PRESSURE: 109520 123.485 99.0385 78.2861 131.487 266.474 93.4445 63.8907 97.7994 56.3579 GPRESSURE: 109520 165.411 -14.534 28.3712 107.258 298.525 88.9439 135.619 144.423 63.2445 PRESSAVG: 109520 -40.6772 -33.3076 -57.0903 5.84199 86.7369 -14.0119 -44.395 -0.297014 -44.8055 GPRESSAVG: 109520 -36.2853 -43.4343 -67.1155 8.92335 88.3268 -13.8831 -43.6662 11.1142 -51.9383 TIMING: 109520 CPU: 345.479, 0.00309268/step Wall: 345.479, 0.00309268/step, 0.335453 hours remaining, 233.878906 MB of memory in use. ENERGY: 109520 3940.7897 20635.7379 14865.9255 250.8848 -203064.0031 3041.1292 106.4602 0.0000 52270.6389 -107952.4368 300.4001 -160223.0757 -107587.8311 300.6131 148.7722 175.7268 766029.1431 0.4181 0.0344 PRESSURE: 109560 -9.0792 -152.418 -237.893 -151.221 -11.8407 232.808 -226.16 164.919 382.754 GPRESSURE: 109560 27.8604 -109.945 -269.665 -95.0086 -51.6676 236.155 -321.991 155.923 469.513 PRESSAVG: 109560 -39.8765 42.9097 -172.79 59.1809 17.2946 -29.0337 -180.829 -62.4044 28.5876 GPRESSAVG: 109560 -41.7567 41.5703 -163.338 64.5223 14.9514 -31.5443 -186.165 -66.8801 34.5438 TIMING: 109560 CPU: 345.603, 0.00310546/step Wall: 345.603, 0.00310546/step, 0.336805 hours remaining, 233.878906 MB of memory in use. ENERGY: 109560 4002.6057 20434.4472 14897.8587 246.3928 -202635.5338 2909.4644 106.3468 0.0000 52167.5566 -107870.8617 299.8077 -160038.4183 -107505.9271 300.0941 120.6114 148.5685 765840.3583 2.0019 2.5795 PRESSURE: 109600 107.145 22.4533 -54.6679 -5.69545 -343.742 -56.609 -61.1576 -116.437 -263.023 GPRESSURE: 109600 120.739 22.1923 -38.8155 -44.7251 -305.641 -136.132 79.6189 -63.0452 -201.115 PRESSAVG: 109600 13.3907 2.7408 -51.3884 -8.14372 -31.4453 114.998 -52.6928 51.3706 71.4451 GPRESSAVG: 109600 11.6874 5.54394 -45.94 -9.41456 -33.0439 113.79 -61.6255 51.2224 73.6922 TIMING: 109600 CPU: 345.727, 0.00309328/step Wall: 345.727, 0.00309327/step, 0.335448 hours remaining, 233.878906 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: 109600 4030.6501 20488.4691 14964.5641 242.5552 -202383.1438 2668.1846 109.5584 0.0000 51987.1821 -107891.9801 298.7711 -159879.1622 -107526.8360 299.6618 -166.5399 -128.6722 767060.4045 17.7968 17.4452 PRESSURE: 109640 -291.526 -167.118 81.1263 -195.266 -173.649 -64.697 121.822 -104.911 -412.204 GPRESSURE: 109640 -289.507 -33.7508 -48.5066 -208.794 -89.9905 -30.2796 149.711 -26.1777 -421.483 PRESSAVG: 109640 118.861 70.4753 -140.502 40.1508 -136.703 17.2629 -117.717 -39.4501 -64.7021 GPRESSAVG: 109640 120.739 71.395 -141.908 30.3133 -138.689 28.01 -99.5975 -46.2968 -64.9134 TIMING: 109640 CPU: 345.851, 0.00309668/step Wall: 345.851, 0.00309669/step, 0.335784 hours remaining, 233.878906 MB of memory in use. ENERGY: 109640 4023.5576 20426.2437 14954.7255 233.6600 -202716.9945 2723.3431 121.6969 0.0000 52351.0403 -107882.7274 300.8621 -160233.7677 -107506.4897 299.6041 -292.4600 -266.9935 765685.0214 -27.5149 -27.6212 PRESSURE: 109680 -492.974 98.3081 -136.965 84.5301 -262.308 189.254 -146.355 161.404 -268.19 GPRESSURE: 109680 -404.364 64.1259 -58.2995 151.206 -238.444 182.834 -93.1827 124.02 -316.253 PRESSAVG: 109680 -13.5359 30.6514 -22.9859 9.84488 -58.9801 43.3556 -8.06275 7.43767 3.57608 GPRESSAVG: 109680 -15.5975 25.2734 -26.8765 23.8296 -53.1355 30.5094 -15.3828 9.71734 -0.193299 TIMING: 109680 CPU: 345.975, 0.00310612/step Wall: 345.975, 0.00310611/step, 0.336772 hours remaining, 233.878906 MB of memory in use. ENERGY: 109680 4000.0917 20513.7870 14956.8562 233.0106 -202700.5498 2755.0336 121.9399 0.0000 52205.2348 -107914.5960 300.0242 -160119.8308 -107543.8779 299.5847 -341.1574 -319.6869 766709.1162 -22.9800 -22.9754 PRESSURE: 109720 -112.695 -67.0185 -208.305 -103.095 -152.563 153.704 -223.503 138.982 -170.113 GPRESSURE: 109720 -157.186 -97.824 -91.541 -119.127 -131.213 181.037 -258.793 61.2143 -81.4528 PRESSAVG: 109720 -99.8859 36.0318 -44.077 11.9186 59.0177 144.17 -75.8153 124.198 -16.371 GPRESSAVG: 109720 -92.0794 27.1049 -52.9315 3.91883 51.035 149.076 -75.2831 128.564 -14.9731 TIMING: 109720 CPU: 346.099, 0.00309764/step Wall: 346.099, 0.00309763/step, 0.335818 hours remaining, 233.878906 MB of memory in use. ENERGY: 109720 4029.6419 20448.1592 14908.1163 248.0333 -202980.9300 2973.4302 115.1532 0.0000 52278.2969 -107980.0991 300.4441 -160258.3959 -107630.1518 300.0284 -145.1239 -123.2841 765612.6895 -19.0798 -18.6725 PRESSURE: 109760 -441.429 -24.1168 -100.671 -93.9651 -111.598 95.1151 -15.7424 120.549 -330.729 GPRESSURE: 109760 -409.063 -11.6054 -98.678 -86.433 -52.5355 58.7475 31.3948 45.2846 -314.527 PRESSAVG: 109760 -72.4102 80.9771 0.481561 25.7557 82.2268 134.915 45.3959 140.214 -60.8804 GPRESSAVG: 109760 -85.2774 90.5087 7.11349 25.3069 98.0301 142.409 41.6035 125.305 -63.3303 TIMING: 109760 CPU: 346.224, 0.0031132/step Wall: 346.224, 0.00311321/step, 0.337472 hours remaining, 233.914062 MB of memory in use. ENERGY: 109760 4078.5900 20653.1515 14846.1944 232.6086 -202469.9767 2754.7404 115.0832 0.0000 51898.2828 -107891.3258 298.2601 -159789.6086 -107533.1620 299.4517 -294.5852 -258.7085 766525.8608 -17.0213 -16.8592 PRESSURE: 109800 -144.864 283.954 -163.484 170.954 210.962 -0.112701 -57.276 19.4423 -141.328 GPRESSURE: 109800 -67.9771 348.827 -116.515 77.2036 109.433 101.283 59.1925 -103.193 -24.3949 PRESSAVG: 109800 8.14647 18.9199 -180.22 -74.7838 34.8942 51.6026 -82.771 75.6582 67.3139 GPRESSAVG: 109800 21.7752 10.7265 -178.281 -71.257 16.7049 48.4183 -72.4092 77.006 71.478 TIMING: 109800 CPU: 346.349, 0.00312233/step Wall: 346.349, 0.00312233/step, 0.338426 hours remaining, 233.914062 MB of memory in use. ENERGY: 109800 4047.7431 20450.7892 14866.1736 249.0634 -202707.0084 2991.4737 106.8905 0.0000 52086.4551 -107908.4198 299.3416 -159994.8749 -107539.2592 299.4233 -25.0767 5.6871 765872.1336 36.7848 36.6527 PRESSURE: 109840 378.137 -29.0108 -118.875 -138.762 194.308 -13.8175 -24.7604 59.1675 111.492 GPRESSURE: 109840 304.631 29.2793 -104.757 -167.269 370.113 -17.1858 -200.86 74.1647 91.6223 PRESSAVG: 109840 -138.326 88.8445 -133.076 -19.1039 85.0094 -125.399 -24.1952 -80.9978 32.1767 GPRESSAVG: 109840 -147.005 98.5147 -133.719 -20.0234 101.213 -124.072 -33.0371 -69.8968 24.1455 TIMING: 109840 CPU: 346.472, 0.00309309/step Wall: 346.472, 0.00309309/step, 0.335222 hours remaining, 233.914062 MB of memory in use. ENERGY: 109840 4005.1134 20650.0623 14924.2754 261.9719 -202919.0546 3053.2132 117.1543 0.0000 52005.5248 -107901.7394 298.8765 -159907.2642 -107542.4722 299.2377 227.9788 255.4554 764905.7700 -7.0465 -7.2154 PRESSURE: 109880 -200.031 183.899 -88.6894 78.8373 -8.01509 51.9978 -45.6786 137.905 53.7111 GPRESSURE: 109880 -132.135 163.055 -18.0637 -119.575 -22.8428 80.0476 -148.783 180.071 73.7601 PRESSAVG: 109880 12.3681 85.3559 -94.075 -29.0453 -11.7945 -56.3044 -31.5339 32.9167 -67.9467 GPRESSAVG: 109880 18.5424 80.3416 -97.2962 -25.7451 -19.6391 -54.2498 -24.979 35.4929 -66.2249 TIMING: 109880 CPU: 346.596, 0.00309226/step Wall: 346.596, 0.00309226/step, 0.335098 hours remaining, 233.914062 MB of memory in use. ENERGY: 109880 4018.3826 20581.4527 14827.1045 256.1517 -202543.9992 2775.8110 122.9613 0.0000 52026.8044 -107935.3311 298.9988 -159962.1355 -107575.5848 299.3546 -51.4450 -27.0726 767420.7151 -22.4577 -22.4405 PRESSURE: 109920 -56.9947 86.8809 93.6343 -6.90411 -311.411 -55.032 70.4665 31.3111 -149.978 GPRESSURE: 109920 -140.291 141.399 37.8691 -14.4527 -134.691 -126.244 54.8841 60.5823 -151.475 PRESSAVG: 109920 -100.405 20.555 30.0127 -81.6754 67.7131 -45.7128 41.4718 42.6093 7.27644 GPRESSAVG: 109920 -109.953 29.6262 37.8669 -83.6429 74.7727 -48.9061 43.1678 32.361 10.1785 TIMING: 109920 CPU: 346.72, 0.00310217/step Wall: 346.72, 0.00310217/step, 0.336137 hours remaining, 233.914062 MB of memory in use. ENERGY: 109920 4018.2220 20344.5671 14844.1329 239.5714 -202849.8003 3036.2870 116.6260 0.0000 52216.5613 -108033.8327 300.0893 -160250.3940 -107667.6515 299.7397 -172.7945 -142.1522 766954.6947 -8.4719 -8.3340 PRESSURE: 109960 -320.25 -151.318 -223.937 -164.814 34.2628 -42.4008 -309.272 -53.1817 -159.512 GPRESSURE: 109960 -171.384 -1.0118 -224.977 -225.495 -63.8769 39.0942 -331.474 -151.925 -109.015 PRESSAVG: 109960 -52.6958 76.0428 83.0496 19.7121 54.1282 -18.1061 21.1788 19.8263 -44.8752 GPRESSAVG: 109960 -42.1951 76.0621 80.5297 16.5057 42.2799 -14.1595 15.9517 23.0893 -42.9088 TIMING: 109960 CPU: 346.843, 0.00308346/step Wall: 346.843, 0.00308346/step, 0.334075 hours remaining, 233.914062 MB of memory in use. ENERGY: 109960 4019.6703 20477.2386 14873.4265 248.3276 -202991.5843 3092.9049 111.1694 0.0000 52165.8151 -108003.0320 299.7977 -160168.8471 -107632.0251 299.2553 -148.4999 -114.7585 765665.8837 -14.4809 -14.2747 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 -71.3543 -88.2128 68.8527 -47.3109 318.997 297.477 -16.8172 228.303 -24.4471 GPRESSURE: 110000 7.98149 -183.49 71.3194 21.7664 303.812 306.003 -26.8266 169.691 -18.9891 PRESSAVG: 110000 -5.7388 26.1248 -63.4601 41.6937 41.6656 -11.986 -146.936 -63.5993 -16.6307 GPRESSAVG: 110000 -10.4236 25.5543 -72.9401 49.1849 46.5992 -18.005 -143.471 -61.0682 -18.0826 TIMING: 110000 CPU: 347.005, 0.0040339/step Wall: 347.005, 0.0040339/step, 0.437006 hours remaining, 233.914062 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: 110000 4003.3645 20741.0527 14858.7034 246.1358 -202672.3956 2858.4730 103.8684 0.0000 51954.7113 -107906.0865 298.5844 -159860.7979 -107538.8141 299.8639 74.3986 97.6016 765555.0828 6.4320 6.0310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 PRESSURE: 110040 -204.455 -1.46784 25.9927 17.6988 263.161 -23.0418 -6.4464 -142.321 330.872 GPRESSURE: 110040 -121.293 27.0981 39.9233 111.085 204.383 78.5267 -5.40935 -198.201 416.509 PRESSAVG: 110040 -86.1022 -91.6262 63.8621 -47.5846 -4.5971 107.411 -1.3928 7.6177 35.7304 GPRESSAVG: 110040 -88.7104 -106.556 66.2357 -59.3675 -1.80324 105.027 1.05163 10.1254 39.0579 TIMING: 110040 CPU: 347.132, 0.00317147/step Wall: 347.132, 0.00317147/step, 0.343541 hours remaining, 233.914062 MB of memory in use. ENERGY: 110040 4084.0684 20428.8715 14804.6903 236.7497 -203073.4311 3178.3953 114.2149 0.0000 52225.1364 -108001.3047 300.1386 -160226.4411 -107623.8585 299.6582 129.8589 166.5329 765361.0225 -18.3230 -17.1519 PRESSURE: 110080 20.3897 -120.247 1.27521 -95.6513 -559.878 -105.392 16.925 -209.88 60.2071 GPRESSURE: 110080 20.0265 -31.6219 -11.8452 -167.403 -390.468 -71.481 53.1359 -220.511 -37.412 PRESSAVG: 110080 -32.9334 -23.0167 33.4282 -9.70191 82.0698 -15.0298 25.1761 -124.648 30.2209 GPRESSAVG: 110080 -27.9165 -11.1754 38.9776 2.56608 78.7986 -18.5317 18.6993 -126.562 26.9862 TIMING: 110080 CPU: 347.256, 0.00310463/step Wall: 347.256, 0.00310463/step, 0.336266 hours remaining, 233.914062 MB of memory in use. ENERGY: 110080 4077.0925 20577.4361 14887.7546 249.8088 -203056.4979 3228.0146 112.3540 0.0000 52034.7625 -107889.2748 299.0445 -159924.0373 -107526.3922 299.8920 -159.7604 -135.9511 766156.3280 26.4524 25.9561 PRESSURE: 110120 -215.338 -342.962 -177.972 -311.884 -242.236 20.5614 -115.79 -35.6721 -154.884 GPRESSURE: 110120 -146.286 -211.337 -260.435 -232.947 -216.258 -14.5188 -57.3804 -7.66299 -139.007 PRESSAVG: 110120 -90.9907 -22.2383 -5.70664 12.2603 31.8287 25.2076 26.5964 -61.9939 -13.9771 GPRESSAVG: 110120 -100.302 -29.8709 -4.20144 16.6775 36.5956 36.6373 20.8171 -71.0646 -10.0869 TIMING: 110120 CPU: 347.379, 0.00307383/step Wall: 347.379, 0.00307383/step, 0.332896 hours remaining, 233.914062 MB of memory in use. ENERGY: 110120 3929.5708 20555.9114 14848.2976 263.3915 -202762.5659 2736.7111 122.5306 0.0000 52435.3156 -107870.8374 301.3465 -160306.1530 -107504.5357 300.2172 -204.1527 -167.1836 766916.1270 -24.3797 -24.5978 PRESSURE: 110160 12.0072 36.1567 -255.397 71.6779 143.483 -46.7004 -178.198 -30.1614 643.971 GPRESSURE: 110160 53.3862 -27.0537 -191.003 70.1905 133.201 -45.4015 -191.429 -75.8894 683.397 PRESSAVG: 110160 81.2044 -56.0021 -147.078 -23.8551 60.2756 89.8528 -59.2014 83.8688 32.8803 GPRESSAVG: 110160 84.1318 -50.9901 -146.547 -27.1468 54.8449 77.2249 -50.0439 97.448 34.2107 TIMING: 110160 CPU: 347.503, 0.00309325/step Wall: 347.503, 0.00309325/step, 0.334965 hours remaining, 233.914062 MB of memory in use. ENERGY: 110160 4063.6284 20607.3015 14819.2818 244.5002 -202855.0889 3140.4988 115.8488 0.0000 51965.4415 -107898.5879 298.6461 -159864.0294 -107533.1967 300.0195 266.4868 289.9950 765425.7685 58.1201 57.7291 PRESSURE: 110200 55.1859 150.588 -83.7034 161.932 324.166 -265.237 -25.9174 -212.047 -224.871 GPRESSURE: 110200 99.0629 49.1122 -129.188 95.3821 337.638 -306.252 -97.9766 -254.65 -187.471 PRESSAVG: 110200 -70.6041 -11.6205 -123.223 12.4119 95.7134 -94.3586 -61.4172 -52.0679 5.8416 GPRESSAVG: 110200 -73.8718 -18.5806 -125.588 -1.88635 104.423 -88.6473 -60.7705 -46.3913 0.979819 TIMING: 110200 CPU: 347.626, 0.00308938/step Wall: 347.626, 0.00308938/step, 0.334511 hours remaining, 233.914062 MB of memory in use. ENERGY: 110200 3985.4907 20557.5782 14831.5910 250.6990 -202993.5839 3050.8398 120.9447 0.0000 52400.6763 -107795.7642 301.1474 -160196.4405 -107428.8875 299.8062 51.4937 83.0767 765148.4829 10.3170 10.5103 PRESSURE: 110240 384.03 -152.493 -397.571 -170.541 -105.988 -8.80639 -355.175 -11.5503 300.115 GPRESSURE: 110240 429.152 27.6147 -360.956 -133.669 -120.887 2.16837 -335.917 -66.3202 346.684 PRESSAVG: 110240 -72.5072 -33.2397 -208.786 -36.9054 13.0359 -124.669 -156.581 -98.9462 -50.5213 GPRESSAVG: 110240 -62.268 -25.1457 -205.892 -28.2994 4.1179 -130.413 -158.271 -109.112 -52.573 TIMING: 110240 CPU: 347.75, 0.00309971/step Wall: 347.75, 0.00309971/step, 0.335595 hours remaining, 233.914062 MB of memory in use. ENERGY: 110240 3928.0627 20556.5876 14904.8576 252.7824 -202869.1294 2973.5292 118.3835 0.0000 52298.8771 -107836.0493 300.5624 -160134.9264 -107479.5628 300.4248 192.7193 218.3163 765096.5856 -36.6642 -36.9077 PRESSURE: 110280 -241.274 -16.6575 169.514 -53.6223 243.876 -166.326 151.935 -170.305 370.597 GPRESSURE: 110280 -128.792 48.4421 267.77 -28.4989 312.195 -144.512 100.271 -128.683 281.519 PRESSAVG: 110280 -14.3336 -21.5055 -30.4541 -48.2425 -37.7641 -89.8671 -15.2745 -84.9662 -12.9431 GPRESSAVG: 110280 -18.3348 -28.1782 -31.2355 -50.3633 -35.1051 -80.8685 -26.4056 -81.2875 -8.74343 TIMING: 110280 CPU: 347.874, 0.0030953/step Wall: 347.874, 0.0030953/step, 0.335083 hours remaining, 233.914062 MB of memory in use. ENERGY: 110280 4023.4549 20507.7255 14844.4928 244.5923 -202795.3917 3068.8056 117.8819 0.0000 52176.0809 -107812.3579 299.8567 -159988.4388 -107453.6645 299.9278 124.3995 154.9740 765358.1958 -21.6803 -20.7278 PRESSURE: 110320 -450.473 -176.807 -74.0423 -248.944 -352.219 -146.85 -126.659 -142.383 -746.261 GPRESSURE: 110320 -373.949 -242.234 -1.12701 -80.2566 -301.577 -168.457 -89.1789 -141.676 -813.898 PRESSAVG: 110320 -129.925 -27.5861 43.093 -85.4342 62.8431 -73.3154 3.25486 -82.1211 14.9069 GPRESSAVG: 110320 -128.348 -27.1725 41.5298 -79.0579 62.6272 -76.2044 18.0763 -96.2644 13.5371 TIMING: 110320 CPU: 347.998, 0.00309524/step Wall: 347.998, 0.00309523/step, 0.335042 hours remaining, 233.914062 MB of memory in use. ENERGY: 110320 4150.1524 20588.9213 14827.3477 247.3091 -202529.2848 2817.1676 114.0323 0.0000 52098.9477 -107685.4067 299.4134 -159784.3544 -107326.3419 300.3886 -516.3175 -496.4745 766490.1806 -17.3918 -17.3945 PRESSURE: 110360 -246.408 42.9333 -36.9375 -15.7747 -542.891 52.8648 -136.394 68.304 -163.847 GPRESSURE: 110360 -348.071 19.384 -27.136 -0.0680178 -394.678 37.9064 29.664 -28.9362 -139.034 PRESSAVG: 110360 -90.1658 59.2977 83.8647 -5.16391 144.564 -64.6042 3.55814 -52.3826 16.8647 GPRESSAVG: 110360 -94.3635 59.0431 87.029 -8.27496 151.832 -59.2565 -3.16009 -43.1116 15.0939 TIMING: 110360 CPU: 348.122, 0.00309891/step Wall: 348.122, 0.00309892/step, 0.335406 hours remaining, 233.914062 MB of memory in use. ENERGY: 110360 4092.4299 20485.4632 14857.8290 242.9212 -202327.0910 2630.0746 117.0537 0.0000 52228.7744 -107672.5449 300.1595 -159901.3193 -107301.3377 300.1867 -317.7151 -293.9274 766288.8656 23.7544 24.1875 PRESSURE: 110400 -164.151 -135.38 216.899 -194.439 296.184 -33.0469 135.682 57.4161 -337.338 GPRESSURE: 110400 -70.9044 7.68569 220.657 -163.825 227.73 -11.5343 76.8525 -2.43751 -290.764 PRESSAVG: 110400 -39.0758 -52.4535 29.836 -114.092 211.734 -50.7475 -57.5236 12.2602 -60.9258 GPRESSAVG: 110400 -35.012 -43.9891 29.6938 -112.744 201.503 -50.5715 -58.2916 14.2966 -53.7203 TIMING: 110400 CPU: 348.245, 0.00308744/step Wall: 348.245, 0.00308744/step, 0.334129 hours remaining, 233.914062 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: 110400 4010.2984 20513.0809 14950.9268 225.8953 -202444.8864 2691.2491 112.3511 0.0000 52287.7880 -107653.2969 300.4986 -159941.0849 -107298.2851 300.5789 -68.4347 -44.6462 765604.1080 37.2442 37.5902 PRESSURE: 110440 -158.943 248.049 -204.674 212.377 -355.799 -5.93921 -291.721 65.9776 441.72 GPRESSURE: 110440 -75.3643 276.024 -219.727 152.488 -284.901 -37.9142 -145.999 21.8293 385.238 PRESSAVG: 110440 25.3128 20.1688 90.9399 -27.7191 -17.5743 -65.1308 -4.39963 19.2455 -86.127 GPRESSAVG: 110440 21.4566 14.3542 88.7046 -29.9377 -11.9331 -70.6073 2.03469 14.0148 -87.3843 TIMING: 110440 CPU: 348.37, 0.00312012/step Wall: 348.37, 0.00312012/step, 0.337632 hours remaining, 233.914062 MB of memory in use. ENERGY: 110440 3962.6632 20390.6201 14902.5755 231.1710 -202545.7578 2887.9881 108.9680 0.0000 52335.1929 -107726.5789 300.7711 -160061.7718 -107356.7051 300.1534 -24.3410 8.3244 766532.5227 -26.1295 -25.9536 PRESSURE: 110480 -243.051 -138.287 -0.570677 -143.445 303.488 77.2612 -60.6407 108.015 72.213 GPRESSURE: 110480 -180.01 -68.1103 -2.96798 -75.3113 376.445 39.1053 -5.37443 -64.0679 3.69778 PRESSAVG: 110480 -160.077 28.2292 58.4794 9.55219 49.661 -89.9398 -9.64072 -36.9724 56.7613 GPRESSAVG: 110480 -148.458 30.1307 56.5217 10.3996 46.42 -86.3381 -13.9534 -31.6382 49.9124 TIMING: 110480 CPU: 348.494, 0.00309636/step Wall: 348.494, 0.00309636/step, 0.335027 hours remaining, 233.914062 MB of memory in use. ENERGY: 110480 4027.7632 20319.8396 14913.0315 254.3602 -202927.4147 3355.2753 108.7182 0.0000 52148.7540 -107799.6728 299.6996 -159948.4268 -107418.7370 299.3569 44.2169 66.7110 766275.3202 -17.8848 -17.3750 PRESSURE: 110520 -249.392 49.9481 13.6654 49.1736 -50.3531 3.95548 76.9439 -11.9797 -130.263 GPRESSURE: 110520 -204.842 193.019 -169.22 83.1875 -44.8788 -3.67472 145.043 14.3052 -109.243 PRESSAVG: 110520 -50.5238 33.4462 -20.2378 32.1065 94.5373 -64.6094 -29.3794 -46.7806 82.3828 GPRESSAVG: 110520 -56.6343 34.1084 -33.0626 36.1929 97.1023 -68.5793 -25.8009 -43.4561 85.3802 TIMING: 110520 CPU: 348.618, 0.00309262/step Wall: 348.618, 0.00309262/step, 0.334587 hours remaining, 233.914062 MB of memory in use. ENERGY: 110520 3962.7233 20361.9830 14866.5947 251.4840 -203118.9979 3309.5450 104.0693 0.0000 52497.3443 -107765.2544 301.7030 -160262.5987 -107398.7068 300.1853 -143.3360 -119.6546 765436.2671 42.1321 41.9494 PRESSURE: 110560 -226.468 125.337 -27.6412 137.203 -182.408 258.322 18.0732 212.848 84.6531 GPRESSURE: 110560 -149.297 82.1309 -19.0603 96.1864 -238.838 280.089 95.0402 200.079 125.614 PRESSAVG: 110560 72.4156 62.9755 11.8473 69.0252 63.5444 59.8332 85.1989 16.2433 -27.2364 GPRESSAVG: 110560 71.6098 66.4852 23.9966 60.4018 62.7443 65.0572 77.2784 18.4653 -25.0726 TIMING: 110560 CPU: 348.742, 0.00311282/step Wall: 348.742, 0.00311282/step, 0.336738 hours remaining, 233.914062 MB of memory in use. ENERGY: 110560 4019.8459 20703.3669 14811.8775 254.7579 -202790.6535 3019.2291 109.3027 0.0000 52100.7137 -107771.5600 299.4235 -159872.2736 -107409.7232 300.5171 -108.0743 -87.5070 766316.3597 36.2412 36.4272 PRESSURE: 110600 111.635 24.9161 -47.3274 60.6147 -133.572 -269.157 -2.96381 -244.314 -52.2955 GPRESSURE: 110600 119.817 145.497 -55.7963 152.246 -49.1864 -245.34 65.9056 -227.755 -47.4343 PRESSAVG: 110600 28.7362 -16.8305 18.9465 13.614 -5.66375 -81.668 63.4437 -92.73 60.9397 GPRESSAVG: 110600 25.9346 -8.25179 23.02 5.74597 -5.83659 -91.0728 68.7471 -91.8277 62.8334 TIMING: 110600 CPU: 348.868, 0.00313709/step Wall: 348.868, 0.00313709/step, 0.339329 hours remaining, 233.914062 MB of memory in use. ENERGY: 110600 3880.9071 20518.3696 14870.0175 239.8199 -202686.3242 2934.3281 123.1388 0.0000 52404.8596 -107714.8836 301.1714 -160119.7432 -107348.6013 300.4608 -24.7443 7.7323 766092.2514 28.0040 27.6438 PRESSURE: 110640 47.3712 166.921 136.071 144.402 58.9496 18.1688 200.826 56.9285 -402.267 GPRESSURE: 110640 36.117 74.9738 66.1972 24.1178 107.32 -46.2811 9.90206 52.2389 -369.451 PRESSAVG: 110640 65.7622 -7.52192 69.5914 -5.9476 -53.9299 -77.6593 114.641 -41.9123 39.3753 GPRESSAVG: 110640 67.5161 -21.5972 57.9442 2.22577 -50.0601 -65.614 106.561 -51.6468 34.7673 TIMING: 110640 CPU: 348.992, 0.00310026/step Wall: 348.992, 0.00310025/step, 0.335309 hours remaining, 233.914062 MB of memory in use. ENERGY: 110640 3977.3109 20454.9115 14899.2012 238.1115 -202589.3753 2855.0145 126.4114 0.0000 52223.2857 -107815.1286 300.1279 -160038.4143 -107445.1494 300.3142 -98.6488 -75.3379 765720.8264 17.0692 17.4078 PRESSURE: 110680 45.9409 -45.1582 -107.223 -105.04 -206.265 2.04155 -70.3269 62.103 189.668 GPRESSURE: 110680 100.146 20.8113 -103.433 -65.0253 -130.351 40.3778 -38.1836 -67.3485 138.823 PRESSAVG: 110680 -31.8336 0.46517 -5.86878 -36.811 167.234 73.9028 45.6897 126.085 -46.5129 GPRESSAVG: 110680 -30.5544 5.61196 12.3176 -38.4796 161.571 63.3782 55.1651 134.868 -45.5076 TIMING: 110680 CPU: 349.115, 0.00309704/step Wall: 349.115, 0.00309704/step, 0.334928 hours remaining, 233.925781 MB of memory in use. ENERGY: 110680 4027.3874 20434.4765 14938.5002 242.3410 -202719.3280 3010.5761 115.8524 0.0000 52165.4649 -107784.7295 299.7956 -159950.1944 -107425.6361 300.1732 9.7812 36.2058 766188.9676 29.6293 28.5031 PRESSURE: 110720 26.8163 241.746 198.96 146.692 -157.665 71.9991 270.83 97.1909 -202.881 GPRESSURE: 110720 14.6723 152.536 243.533 32.589 -150.915 97.5529 299.762 111.894 -108.07 PRESSAVG: 110720 -77.0205 49.3028 -83.209 -34.6845 -38.0547 12.3569 -21.5542 47.9149 -25.4661 GPRESSAVG: 110720 -83.2155 43.3246 -87.5377 -31.7529 -33.6002 11.6543 -34.7134 56.3533 -23.3482 TIMING: 110720 CPU: 349.239, 0.00308981/step Wall: 349.239, 0.00308981/step, 0.334112 hours remaining, 233.914062 MB of memory in use. ENERGY: 110720 3914.7341 20417.2428 14869.2545 249.3393 -202082.3575 2502.6902 109.7538 0.0000 52292.0138 -107727.3290 300.5229 -160019.3428 -107356.7075 299.7027 -111.2431 -81.4374 768106.6759 -46.8471 -46.7213 PRESSURE: 110760 -248.349 -132.031 152.631 -205.376 -77.2119 -152.384 189.198 -169.283 -380.666 GPRESSURE: 110760 -208.782 -71.2208 231.387 -38.4945 -118.224 -115.996 91.4176 -205.573 -310.036 PRESSAVG: 110760 56.8221 36.712 -2.70146 -49.4698 -76.5957 15.0905 49.3341 18.1303 -7.39577 GPRESSAVG: 110760 63.719 39.3607 -0.859157 -44.6418 -81.0354 24.055 49.6495 -0.0203822 -8.3535 TIMING: 110760 CPU: 349.362, 0.00308163/step Wall: 349.362, 0.00308163/step, 0.333192 hours remaining, 233.914062 MB of memory in use. ENERGY: 110760 3929.7935 20616.8268 14835.9072 267.4636 -202292.2854 2787.8475 120.2299 0.0000 52035.2493 -107698.9675 299.0473 -159734.2168 -107341.6013 299.7952 -235.4089 -212.3477 767453.3129 -9.0565 -8.5566 PRESSURE: 110800 -195.821 81.652 -144.478 53.2066 -135.547 -84.0775 -148.21 -124.892 -241.732 GPRESSURE: 110800 -83.55 50.1249 -186.036 11.2584 -187.813 -72.9236 -109.464 -23.625 -194.133 PRESSAVG: 110800 8.66565 52.5301 -72.1998 0.816456 -23.8093 -10.6355 -49.3889 -42.8877 41.5648 GPRESSAVG: 110800 6.862 45.4532 -73.2194 -3.13698 -16.7392 -7.13458 -45.5763 -37.2605 35.4895 TIMING: 110800 CPU: 349.485, 0.00307193/step Wall: 349.485, 0.00307193/step, 0.33211 hours remaining, 233.914062 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: 110800 3948.6420 20594.4758 14823.5691 251.1168 -202491.5527 3032.7965 125.0504 0.0000 52038.4896 -107677.4124 299.0659 -159715.9020 -107322.5918 300.0122 -191.0332 -155.1652 766607.2336 8.8071 8.5374 PRESSURE: 110840 63.332 -64.3384 -103.741 -76.1596 -161.499 -138.235 -107.032 -200.59 -145.088 GPRESSURE: 110840 43.7158 -1.09518 -55.3421 -171.672 -51.4088 -50.2069 52.3381 -91.3237 -155.515 PRESSAVG: 110840 -19.7658 13.9392 -21.5802 -5.03948 -145.022 26.683 -28.8213 -30.6714 -22.9928 GPRESSAVG: 110840 -17.8613 18.6279 -27.8479 1.79626 -151.23 28.5208 -23.5746 -30.0107 -18.6809 TIMING: 110840 CPU: 349.608, 0.0030802/step Wall: 349.608, 0.0030802/step, 0.332969 hours remaining, 233.914062 MB of memory in use. ENERGY: 110840 4079.6165 20497.4524 14910.5071 251.3003 -202557.8914 2933.4019 131.9254 0.0000 52074.4065 -107679.2813 299.2723 -159753.6878 -107311.8498 300.2193 -81.0851 -54.4025 766297.4166 -62.5936 -62.5906 PRESSURE: 110880 27.9952 52.934 -18.2393 30.9313 83.7446 290.61 -19.0042 219.413 180.041 GPRESSURE: 110880 118.525 91.6592 -62.4069 181.166 -21.2671 324.987 -94.0309 98.4036 270.335 PRESSAVG: 110880 106.602 52.7287 -89.6132 38.5902 45.7605 84.1431 -103.095 21.3283 -17.9769 GPRESSAVG: 110880 109.642 53.33 -94.934 24.766 42.7901 70.131 -103.408 24.585 -19.5299 TIMING: 110880 CPU: 349.732, 0.00309475/step Wall: 349.732, 0.00309475/step, 0.334508 hours remaining, 233.914062 MB of memory in use. ENERGY: 110880 3968.7000 20511.5908 14858.2442 252.1052 -203006.0238 3230.6372 133.4826 0.0000 52403.8894 -107647.3744 301.1659 -160051.2638 -107287.4195 300.2556 97.2603 122.5307 764389.6080 44.7951 44.3008 PRESSURE: 110920 -286.441 -82.9102 -152.496 -132.927 -200.717 38.0765 -101.921 -60.9758 -208.091 GPRESSURE: 110920 -297.603 -31.4889 -155.263 -96.8672 -120.208 0.712895 -43.8089 -127.946 -181.663 PRESSAVG: 110920 37.568 47.9844 -98.1736 14.6798 -6.48788 29.2396 -68.1386 -49.6218 46.3496 GPRESSAVG: 110920 36.3885 52.579 -92.7832 15.6316 -1.82114 36.2519 -75.0841 -54.8836 44.8477 TIMING: 110920 CPU: 349.856, 0.00309549/step Wall: 349.856, 0.00309549/step, 0.334554 hours remaining, 233.914062 MB of memory in use. ENERGY: 110920 3953.6013 20567.4721 14812.6120 267.3389 -202478.6212 2850.1807 111.6153 0.0000 52165.1314 -107750.6696 299.7937 -159915.8010 -107394.0867 300.8032 -231.7496 -199.8244 765213.0858 25.8099 26.4717 PRESSURE: 110960 -396.817 -53.3102 202.997 -124.119 14.7536 113.579 267.25 26.6412 -58.8383 GPRESSURE: 110960 -282.476 -102.487 220.485 6.8396 12.2838 73.2364 219.653 -32.6098 -97.2196 PRESSAVG: 110960 -98.9684 48.3101 -81.0483 -15.7841 82.0291 108.669 -30.3977 15.095 -13.2535 GPRESSAVG: 110960 -107.154 46.904 -76.9464 -17.493 89.9841 104.237 -25.8893 19.5503 -13.5561 TIMING: 110960 CPU: 349.98, 0.00310181/step Wall: 349.98, 0.00310181/step, 0.335202 hours remaining, 233.914062 MB of memory in use. ENERGY: 110960 3954.0447 20721.2501 14890.2790 248.2997 -202567.4321 2720.5385 115.2100 0.0000 52101.9579 -107815.8521 299.4307 -159917.8100 -107445.7644 299.5033 -146.9674 -122.4706 765904.6569 -10.0643 -10.2420 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: 111000 83.2397 75.4347 -205.909 43.974 75.3111 -185.943 -114.65 -254.197 146.563 GPRESSURE: 111000 50.4519 8.75023 -200.064 41.4231 75.3311 -169.576 -81.6673 -161.763 250.902 PRESSAVG: 111000 25.8073 44.0836 -77.3138 -6.6525 134.303 23.1713 6.65157 -55.212 15.6833 GPRESSAVG: 111000 31.7298 42.0816 -87.7589 -3.01963 124.171 28.9041 7.72963 -59.2349 18.8467 TIMING: 111000 CPU: 350.151, 0.00428076/step Wall: 350.151, 0.00428076/step, 0.462559 hours remaining, 234.058594 MB of memory in use. ENERGY: 111000 4025.0203 20554.7370 14910.1815 245.8704 -202713.8885 2945.1462 111.4471 0.0000 52004.6407 -107916.8454 298.8714 -159921.4860 -107567.1177 300.2421 101.7046 125.5616 766381.3336 58.5978 58.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 PRESSURE: 111040 -24.9943 94.6407 47.1225 60.9539 15.0369 -118.707 130.659 -131.306 130.928 GPRESSURE: 111040 16.0135 45.9368 10.9901 52.8652 135.267 -90.692 84.1147 -199.327 20.6866 PRESSAVG: 111040 -73.6911 58.8207 -72.2437 26.4557 35.1198 -72.3591 2.57547 -114.009 -15.7677 GPRESSAVG: 111040 -78.1965 58.4464 -65.9895 28.2469 38.1427 -78.9847 7.03329 -102.748 -15.062 TIMING: 111040 CPU: 350.279, 0.00319496/step Wall: 350.279, 0.00319496/step, 0.345197 hours remaining, 234.058594 MB of memory in use. ENERGY: 111040 3943.6110 20428.9181 14835.5889 224.8439 -202947.9709 3131.0893 115.1099 0.0000 52295.5639 -107973.2457 300.5433 -160268.8097 -107597.3222 299.7529 40.3235 57.3223 766241.8875 -18.1130 -18.3719 PRESSURE: 111080 -42.0334 106.925 -74.3548 70.7306 159.612 105.359 -22.8279 51.5611 -193.434 GPRESSURE: 111080 26.6941 35.8322 54.9248 24.7076 145.661 206.392 -40.6982 -69.9953 -149.88 PRESSAVG: 111080 -50.0659 13.6002 -68.8456 -25.8509 90.913 55.2226 12.3083 33.3462 -44.9193 GPRESSAVG: 111080 -47.1379 16.8488 -68.438 -23.9944 89.9016 64.5016 8.21196 17.2873 -46.4976 TIMING: 111080 CPU: 350.403, 0.00309798/step Wall: 350.403, 0.00309798/step, 0.334685 hours remaining, 234.058594 MB of memory in use. ENERGY: 111080 4042.7342 20528.4016 14879.9270 240.9368 -202911.9972 3277.1814 119.5860 0.0000 51849.9374 -107973.2928 297.9823 -159823.2303 -107623.6980 299.7941 -25.2851 7.4915 767217.5163 -1.3574 -1.2446 PRESSURE: 111120 -89.6737 -78.4272 -113.106 -101.617 179.888 27.0883 -95.7956 -0.520638 62.4945 GPRESSURE: 111120 -18.742 -168.887 -104.685 -60.4287 123.639 56.5231 46.2013 35.9195 122.802 PRESSAVG: 111120 -156.83 60.2543 78.8002 31.9779 76.8169 131.352 112.78 74.7332 24.1015 GPRESSAVG: 111120 -151.282 47.4528 76.1002 37.6931 74.3107 133.78 113.698 87.8281 23.5362 TIMING: 111120 CPU: 350.527, 0.00311027/step Wall: 350.527, 0.00311028/step, 0.335979 hours remaining, 234.058594 MB of memory in use. ENERGY: 111120 3939.0934 20369.2893 14828.0190 236.6721 -202842.9948 2961.7656 114.2621 0.0000 52477.4585 -107916.4347 301.5887 -160393.8932 -107545.9843 299.8256 50.9029 75.8996 766656.6824 -18.6371 -17.8117 PRESSURE: 111160 -0.214598 -82.9928 90.4847 -62.0903 68.0062 -192.143 42.2069 -173.21 38.8588 GPRESSURE: 111160 96.3224 -49.7078 118.626 -160.862 17.2499 -126.626 0.442871 -106.584 72.3205 PRESSAVG: 111160 -5.5711 -12.0921 97.152 -0.929766 72.9508 25.3075 82.2996 30.4235 -15.8436 GPRESSAVG: 111160 -7.02269 -12.8491 98.9735 -6.22509 70.0732 22.4453 77.4409 17.47 -12.8061 TIMING: 111160 CPU: 350.651, 0.00309783/step Wall: 350.651, 0.00309783/step, 0.3346 hours remaining, 234.058594 MB of memory in use. ENERGY: 111160 3918.8733 20614.0553 14876.8159 230.7371 -202753.6549 3022.1409 111.0956 0.0000 52196.5470 -107783.3900 299.9743 -159979.9370 -107420.6224 301.0149 35.5501 61.9643 765768.3021 17.1787 16.7482 PRESSURE: 111200 -61.8852 -185.832 74.2237 -182.54 222.009 -270.469 21.426 -191.462 67.7451 GPRESSURE: 111200 -43.7717 -82.0163 129.65 -175.685 323.216 -181.826 116.77 -110.624 33.1496 PRESSAVG: 111200 39.1325 -131.775 87.1097 -120.317 59.8857 -119.402 23.1742 -75.3837 34.6802 GPRESSAVG: 111200 32.7146 -121.19 87.5629 -116.866 67.0869 -119.72 23.5848 -64.8818 34.4414 TIMING: 111200 CPU: 350.776, 0.00310623/step Wall: 350.776, 0.00310623/step, 0.335473 hours remaining, 234.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111200 3940.6885 20500.8707 14942.3177 250.5681 -202434.4073 2946.6090 105.2944 0.0000 52050.9541 -107697.1048 299.1375 -159748.0590 -107335.1241 300.2208 75.9561 104.1979 766592.1349 44.5661 44.7476 PRESSURE: 111240 -100.419 34.8771 54.3997 8.54145 -385.724 -202.87 21.3255 -63.9427 -220.004 GPRESSURE: 111240 -101.927 31.4044 -50.9034 30.6268 -304.071 -246.755 62.7546 -188.951 -232.226 PRESSAVG: 111240 -16.3092 -54.4264 17.1672 -66.3974 -21.9825 -51.7635 -23.457 57.033 25.9251 GPRESSAVG: 111240 -9.38167 -51.6444 6.18597 -81.8658 -25.9381 -58.0174 -12.7081 53.0743 22.5101 TIMING: 111240 CPU: 350.9, 0.00311807/step Wall: 350.9, 0.00311807/step, 0.336717 hours remaining, 234.058594 MB of memory in use. ENERGY: 111240 4008.4635 20590.7190 14864.6522 242.4425 -202195.5017 2508.9007 110.0361 0.0000 52123.4918 -107746.7959 299.5544 -159870.2877 -107384.0868 299.6045 -235.3825 -212.7413 767074.0635 -4.1222 -4.2699 PRESSURE: 111280 -447.212 50.5737 -62.1146 2.94733 -246.386 17.858 -157.706 99.2197 -166.296 GPRESSURE: 111280 -368.267 156.774 5.06736 13.7743 -243.99 18.7047 -126.434 67.1465 -169.404 PRESSAVG: 111280 15.5548 -41.1788 75.747 -86.5626 124.418 -199.173 15.4829 -71.186 -29.7609 GPRESSAVG: 111280 9.43894 -37.7815 82.9686 -75.0707 130.331 -198.037 3.22958 -78.2171 -29.1608 TIMING: 111280 CPU: 351.023, 0.00307998/step Wall: 351.023, 0.00307998/step, 0.332569 hours remaining, 234.066406 MB of memory in use. ENERGY: 111280 4000.7139 20491.0230 14861.7789 247.0927 -202089.7653 2701.0095 119.9832 0.0000 51803.6843 -107864.4798 297.7165 -159668.1641 -107503.5173 299.2379 -286.6310 -260.5536 768405.2893 36.7372 36.8697 PRESSURE: 111320 -388.448 -111.106 70.0993 -179.153 157.141 19.1025 5.35241 44.2951 -277.543 GPRESSURE: 111320 -312.69 -122.737 132.777 -175.644 163.364 23.1357 -41.023 -34.171 -294.96 PRESSAVG: 111320 -112.541 61.9925 111.391 4.35383 48.5402 46.9161 33.4923 87.9547 28.9733 GPRESSAVG: 111320 -106.108 57.4477 114.654 -1.12211 43.6739 48.3668 40.7505 93.8035 28.4928 TIMING: 111320 CPU: 351.147, 0.00309832/step Wall: 351.147, 0.00309832/step, 0.334515 hours remaining, 234.066406 MB of memory in use. ENERGY: 111320 4013.0025 20492.3667 14838.6408 228.5418 -202432.7303 2945.2082 119.2370 0.0000 52027.4030 -107768.3303 299.0022 -159795.7334 -107404.1272 298.8776 -169.6168 -148.0951 768070.8797 -11.6758 -11.3139 PRESSURE: 111360 -266.322 6.21508 35.4643 -45.8072 -191.898 1.17858 -58.5476 -44.2578 -127.548 GPRESSURE: 111360 -185.863 103.142 50.5752 -95.4977 -227.862 4.18123 -125.054 -16.9604 -70.0619 PRESSAVG: 111360 -135.596 -13.2617 126.228 -79.1286 65.5895 -47.9353 45.6046 -70.0851 -14.2544 GPRESSAVG: 111360 -147.808 -8.4436 121.645 -84.9993 72.3139 -53.1381 41.9075 -63.3755 -9.58455 TIMING: 111360 CPU: 351.271, 0.00308854/step Wall: 351.271, 0.00308854/step, 0.333426 hours remaining, 234.066406 MB of memory in use. ENERGY: 111360 4107.9303 20372.1772 14790.9244 251.7119 -202452.2847 2784.0974 131.5967 0.0000 52295.5912 -107718.2557 300.5435 -160013.8468 -107356.0934 299.6119 -195.2559 -161.2624 769900.1793 -28.0869 -28.3594 PRESSURE: 111400 136.432 227.172 104.482 207.381 2.11819 -211.527 4.70593 -250.891 -58.2158 GPRESSURE: 111400 106.176 291.898 62.5358 264.723 -11.8393 -128.713 -14.9836 -257.73 43.5352 PRESSAVG: 111400 -39.0503 37.3551 73.8666 -1.61916 -118.482 -120.282 -15.1306 -165.085 -88.4626 GPRESSAVG: 111400 -27.7027 30.4397 80.9197 15.3015 -125.186 -114.893 -13.4521 -163.939 -91.4107 TIMING: 111400 CPU: 351.395, 0.00310016/step Wall: 351.395, 0.00310016/step, 0.334645 hours remaining, 234.070312 MB of memory in use. ENERGY: 111400 3984.9205 20647.2840 14869.4708 259.1386 -202760.9571 3251.0779 121.5443 0.0000 51895.8796 -107731.6414 298.2463 -159627.5210 -107371.3674 300.1747 26.7780 45.9572 767891.8354 -81.9982 -81.4332 PRESSURE: 111440 122.422 42.98 164.233 48.2264 -26.5429 -107.425 45.3802 -137.848 248.086 GPRESSURE: 111440 137.311 41.6004 170.596 38.7927 -14.9106 -91.1453 -15.5212 -157.634 309.75 PRESSAVG: 111440 -11.3327 -4.17023 102.204 -5.65235 12.0979 31.8528 -12.5766 -13.9494 84.8424 GPRESSAVG: 111440 -15.9368 -1.25835 99.4382 -6.55764 18.911 29.5442 -17.6155 -14.8717 82.0518 TIMING: 111440 CPU: 351.519, 0.00309034/step Wall: 351.519, 0.00309034/step, 0.33355 hours remaining, 234.070312 MB of memory in use. ENERGY: 111440 3965.2021 20558.2310 14857.8062 233.0748 -202831.3053 3150.0943 125.5927 0.0000 52157.0496 -107784.2546 299.7473 -159941.3042 -107424.0673 299.7170 114.6550 144.0502 767512.0583 28.5359 28.3420 PRESSURE: 111480 -266.326 97.956 -71.7445 104.335 -71.5656 -121.051 -165.894 -112.722 -279.095 GPRESSURE: 111480 -253.048 -39.0069 -83.2974 86.8991 -103.586 -124.863 -39.1371 -113.495 -193.824 PRESSAVG: 111480 8.81752 -67.9117 84.9704 -61.4017 12.5161 -100.337 -20.7218 -106.659 -23.4012 GPRESSAVG: 111480 14.5554 -73.2208 90.252 -64.7932 3.23198 -91.0501 -16.9974 -115.346 -19.1091 TIMING: 111480 CPU: 351.642, 0.00308361/step Wall: 351.642, 0.00308361/step, 0.33279 hours remaining, 234.070312 MB of memory in use. ENERGY: 111480 3951.5475 20491.7904 14896.4267 235.3554 -202693.2196 2990.6100 122.5789 0.0000 52248.7646 -107756.1460 300.2744 -160004.9106 -107398.5441 299.8401 -205.6623 -183.4860 767734.0043 -0.6892 -0.4406 PRESSURE: 111520 -141.013 -173.668 112.187 -167.686 -363.241 23.0143 107.731 39.0247 382.595 GPRESSURE: 111520 -151.406 -83.6037 46.1543 -69.1426 -239.453 -18.0198 263.305 -26.3509 378.43 PRESSAVG: 111520 -42.0503 -79.7778 46.4121 -71.9517 -0.637349 -18.5762 -1.58623 1.83359 1.49967 GPRESSAVG: 111520 -40.053 -83.7333 45.0942 -69.2378 4.04359 -30.0931 -6.86745 8.35405 -5.17363 TIMING: 111520 CPU: 351.767, 0.00312401/step Wall: 351.767, 0.00312401/step, 0.337115 hours remaining, 234.070312 MB of memory in use. ENERGY: 111520 3988.0891 20667.5221 14885.9064 240.6943 -202557.1805 2861.7014 115.0398 0.0000 51932.1152 -107866.1121 298.4546 -159798.2273 -107495.9805 300.1403 -40.5532 -4.1432 766541.3858 -13.7293 -13.7277 PRESSURE: 111560 -109.615 -185.367 -116.977 -172.076 -146.834 -162.267 -98.6764 -129.229 127.669 GPRESSURE: 111560 -84.2422 -203.864 -92.2807 -153.83 -160.845 -159.596 -69.7892 -106.374 184.855 PRESSAVG: 111560 -89.9277 -38.6419 53.7975 -33.7906 -3.87682 2.88847 64.8779 22.7739 -51.7532 GPRESSAVG: 111560 -89.8565 -25.9399 52.85 -33.1342 -9.43185 13.2536 78.0897 21.9019 -44.7867 TIMING: 111560 CPU: 351.891, 0.00310981/step Wall: 351.891, 0.00310981/step, 0.335548 hours remaining, 234.070312 MB of memory in use. ENERGY: 111560 3981.7394 20594.5676 14919.5141 231.5508 -202408.8678 2565.0698 107.0395 0.0000 52033.4198 -107975.9667 299.0368 -160009.3865 -107607.8701 299.1646 -42.9266 -20.0775 767480.9211 -48.5192 -48.0250 PRESSURE: 111600 -422.558 -5.27757 -25.6778 -23.6861 -219.953 -334.231 17.5813 -252.287 4.64784 GPRESSURE: 111600 -339.671 -96.8119 -87.9808 -55.8433 -224.948 -362.342 97.3829 -280.414 17.5627 PRESSAVG: 111600 125.4 -21.0117 -4.4996 -25.69 -20.4721 -179.615 26.8781 -117.314 7.84602 GPRESSAVG: 111600 123.589 -30.5298 -3.45173 -27.3863 -13.8531 -183.008 19.26 -119.251 3.64486 TIMING: 111600 CPU: 352.016, 0.00312039/step Wall: 352.016, 0.00312039/step, 0.336655 hours remaining, 234.070312 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: 111600 3995.4621 20601.8883 14829.4403 265.7132 -202518.7814 2698.7812 102.8213 0.0000 51986.5643 -108038.1107 298.7675 -160024.6750 -107671.8055 299.1702 -212.6211 -182.3520 766173.6014 37.5912 37.7937 PRESSURE: 111640 70.6734 -170.421 130.253 -224.882 -0.533627 208.035 134.871 262.621 356.228 GPRESSURE: 111640 201.653 -282.349 139.486 -157.946 2.42187 150.543 172.252 332.608 302.475 PRESSAVG: 111640 28.0828 -26.5417 44.5947 -62.1147 4.79489 -35.1957 64.8211 39.1475 3.50899 GPRESSAVG: 111640 26.8368 -30.2553 38.92 -59.5646 4.73939 -36.9952 62.3634 46.7441 5.78179 TIMING: 111640 CPU: 352.14, 0.00309587/step Wall: 352.14, 0.00309587/step, 0.333976 hours remaining, 234.070312 MB of memory in use. ENERGY: 111640 3924.6140 20553.6404 14896.8641 250.9152 -202928.7362 3034.4537 118.0738 0.0000 52106.1805 -108043.9946 299.4549 -160150.1751 -107682.3025 299.3804 142.1227 168.8502 765860.6103 12.1289 12.4526 PRESSURE: 111680 127.39 -62.8692 -96.9804 -76.6332 -215.694 -251.221 -125.813 -248.929 -41.3223 GPRESSURE: 111680 128.425 6.68729 -69.5107 -150.194 -120.2 -243.641 -155.68 -105.669 -38.8569 PRESSAVG: 111680 -29.7589 -42.2842 -40.0825 -75.2353 -45.4389 3.05774 -54.3027 30.1097 -6.71186 GPRESSAVG: 111680 -27.6588 -38.0104 -32.8797 -80.1893 -45.9118 3.07031 -57.0482 31.6394 -8.68814 TIMING: 111680 CPU: 352.264, 0.00310631/step Wall: 352.264, 0.00310631/step, 0.335067 hours remaining, 234.082031 MB of memory in use. ENERGY: 111680 4035.3769 20396.9686 14891.9148 247.2114 -202963.4044 3051.0768 110.5709 0.0000 52199.4253 -108030.8596 299.9908 -160230.2849 -107677.5054 298.8072 -43.2087 -10.2107 766070.6737 -27.3032 -27.4196 PRESSURE: 111720 -362.844 48.8178 -21.8201 37.592 -97.8938 69.5556 -64.5573 66.2337 206.436 GPRESSURE: 111720 -291.234 141.411 -72.1002 70.1193 -145.926 74.948 -86.1857 20.2676 252.971 PRESSAVG: 111720 -8.66842 -7.95977 -13.3816 -18.0717 -17.4886 37.0081 -51.7847 27.275 -43.1789 GPRESSAVG: 111720 -10.51 -5.07602 -23.12 -18.1737 -20.8117 43.5506 -53.2763 9.63828 -37.0818 TIMING: 111720 CPU: 352.389, 0.00310816/step Wall: 352.389, 0.00310817/step, 0.335233 hours remaining, 234.078125 MB of memory in use. ENERGY: 111720 4015.9811 20514.9083 14893.3591 237.9008 -202842.6181 3045.3349 106.0384 0.0000 52071.6310 -107957.4644 299.2564 -160029.0954 -107595.8667 299.3694 -84.7674 -61.3965 765083.6600 -23.1120 -22.8012 PRESSURE: 111760 133.5 128.864 -324.97 139.021 67.2367 -59.1479 -329.757 -97.4145 312.019 GPRESSURE: 111760 115.369 30.4577 -265.05 159.246 136.345 64.2372 -329.566 -75.6155 334.363 PRESSAVG: 111760 -61.5942 -44.254 -72.6972 -45.0328 3.03653 41.1276 -100.087 28.31 84.5529 GPRESSAVG: 111760 -59.5495 -49.9848 -70.4183 -45.6259 3.35481 27.7848 -92.9333 38.2803 81.4837 TIMING: 111760 CPU: 352.512, 0.00308328/step Wall: 352.512, 0.00308328/step, 0.332515 hours remaining, 234.078125 MB of memory in use. ENERGY: 111760 3943.1287 20352.1092 14826.0683 255.4625 -202866.2114 3047.4688 113.9283 0.0000 52506.7375 -107821.3081 301.7569 -160328.0456 -107448.1447 299.2873 170.9187 195.3590 765109.7486 8.6651 8.4297 PRESSURE: 111800 -131.454 -89.5637 174.4 -130.861 362.981 151.94 188.657 131.795 12.1057 GPRESSURE: 111800 35.4165 -92.5547 69.9074 -100.94 322.293 121.303 165.93 118.565 -36.6439 PRESSAVG: 111800 42.3226 -39.1249 -52.9035 -49.781 -49.4675 95.1176 -37.4393 68.3946 -20.4024 GPRESSAVG: 111800 42.8149 -38.2556 -45.8513 -52.4644 -43.2105 104.439 -38.4321 71.2065 -25.7277 TIMING: 111800 CPU: 352.635, 0.00308461/step Wall: 352.635, 0.00308461/step, 0.332624 hours remaining, 234.078125 MB of memory in use. ENERGY: 111800 4013.6474 20299.4173 14858.0888 250.0338 -202660.6812 2796.9896 116.6041 0.0000 52456.3087 -107869.5915 301.4671 -160325.9002 -107504.8140 299.8090 81.2107 107.0218 765213.9775 -9.1824 -8.7078 PRESSURE: 111840 164.875 65.5502 16.9321 -10.3457 129.006 -150.907 33.0037 -164.668 179.204 GPRESSURE: 111840 137.787 197.382 39.6576 -90.8189 161.012 -195.892 42.6551 -82.0184 258.528 PRESSAVG: 111840 -48.2532 -32.9188 25.7773 -93.196 -2.5625 74.4751 38.1547 46.9992 63.0886 GPRESSAVG: 111840 -48.1084 -13.1196 12.7122 -98.2191 -9.63402 73.5905 48.3012 40.0678 67.3204 TIMING: 111840 CPU: 352.759, 0.00308513/step Wall: 352.759, 0.00308513/step, 0.332646 hours remaining, 234.078125 MB of memory in use. ENERGY: 111840 3930.2266 20530.5094 14827.4184 231.6361 -202698.2394 2909.2534 113.6972 0.0000 52249.3368 -107906.1615 300.2777 -160155.4983 -107546.8385 300.2426 157.6947 185.7757 765846.8237 4.0910 3.1926 PRESSURE: 111880 -119.933 -4.48398 5.63232 -101.578 0.620383 -137.681 24.815 -83.9987 -82.2539 GPRESSURE: 111880 -138.886 -54.0737 -28.4345 -140.119 73.8829 -7.14129 -12.3606 -212.476 -66.0563 PRESSAVG: 111880 -1.84066 -24.8305 4.74322 -108.628 48.6546 -136.254 21.2238 -105.487 25.3693 GPRESSAVG: 111880 -4.91692 -37.4722 17.6999 -100.751 54.5829 -139.542 5.24451 -111.878 23.5369 TIMING: 111880 CPU: 352.883, 0.00310376/step Wall: 352.883, 0.00310376/step, 0.33462 hours remaining, 234.078125 MB of memory in use. ENERGY: 111880 4046.3021 20574.1131 14884.5742 268.6971 -202781.6914 2836.4833 118.6898 0.0000 52132.9964 -107919.8354 299.6090 -160052.8318 -107568.6307 300.3996 -67.1889 -43.6865 766777.7153 24.0611 24.4009 PRESSURE: 111920 -98.8048 -292.936 29.601 -385.77 -62.8241 -165.918 66.279 -16.4671 -139.82 GPRESSURE: 111920 -110.626 -276.747 39.8614 -328.528 19.7341 -131.409 -107.363 -164.359 -149.871 PRESSAVG: 111920 31.5675 -30.8131 -50.9758 -131.341 109.553 -219.847 -22.0657 -128.581 39.1343 GPRESSAVG: 111920 29.933 -30.8704 -50.1459 -131.84 103.066 -220.527 -17.2519 -121.328 45.6736 TIMING: 111920 CPU: 353.007, 0.00310402/step Wall: 353.007, 0.00310402/step, 0.334614 hours remaining, 234.078125 MB of memory in use. ENERGY: 111920 3970.8435 20500.7536 14893.2298 252.3739 -202728.7024 2900.4956 105.0619 0.0000 52270.5861 -107835.3579 300.3998 -160105.9440 -107479.3078 300.0217 -100.4829 -80.2543 766650.8665 60.0850 59.5576 PRESSURE: 111960 -177.044 60.9846 3.77338 -11.877 152.853 -197.786 30.589 38.9306 -63.6517 GPRESSURE: 111960 11.5828 24.5297 64.2984 -136.845 132.921 -248.053 33.8386 141.885 -131.231 PRESSAVG: 111960 -13.1187 -45.3275 -79.026 -128.14 -4.7373 -185.804 -44.4018 22.5178 8.33338 GPRESSAVG: 111960 -12.4674 -43.7506 -76.2882 -134.365 4.46547 -180.464 -43.187 19.3285 1.7472 TIMING: 111960 CPU: 353.131, 0.00311379/step Wall: 353.131, 0.00311379/step, 0.335632 hours remaining, 234.078125 MB of memory in use. ENERGY: 111960 3982.4386 20333.7622 14925.4882 251.0715 -203023.0728 3220.1348 108.5187 0.0000 52365.4567 -107836.2021 300.9450 -160201.6588 -107463.3970 299.5678 -29.2810 4.4245 766032.4005 -3.1742 -2.0849 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 -77.6968 -47.9625 41.5121 -55.8585 -30.2722 -186.972 -3.29377 -13.2909 -20.4655 GPRESSURE: 112000 -99.2227 19.3044 64.4097 -0.870637 -102.72 -239.63 38.0192 -76.4829 141.961 PRESSAVG: 112000 -25.7055 11.7825 -99.8543 -34.3428 69.9469 -272.314 -110.069 -57.312 -14.4025 GPRESSAVG: 112000 -21.3761 5.04334 -99.358 -17.7705 57.3997 -274.047 -107.393 -49.7297 -7.90052 TIMING: 112000 CPU: 353.279, 0.00369261/step Wall: 353.279, 0.00369261/step, 0.397981 hours remaining, 234.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 4018.8182 20471.5750 14963.4834 246.3974 -202788.9611 3015.6285 114.9406 0.0000 52166.3856 -107791.7324 299.8009 -159958.1180 -107437.1806 300.5557 -42.8115 -19.9939 766410.4353 9.9463 9.3744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 PRESSURE: 112040 -176.754 62.8863 175.776 84.2802 123.802 59.0021 53.6349 112.169 233.451 GPRESSURE: 112040 -58.4283 -14.2253 218.47 -14.3536 107.896 147.076 -36.4052 106.342 231.246 PRESSAVG: 112040 -12.1738 9.56704 95.7526 18.6085 -30.4553 -81.0216 10.7571 27.3982 28.1537 GPRESSAVG: 112040 -16.2346 12.5403 84.7175 -0.0833686 -23.4412 -82.5856 5.33033 23.0781 26.3865 TIMING: 112040 CPU: 353.406, 0.0031641/step Wall: 353.406, 0.0031641/step, 0.340985 hours remaining, 234.078125 MB of memory in use. ENERGY: 112040 4017.0598 20428.9721 14877.7044 231.4696 -202946.9458 3251.1272 114.9257 0.0000 52221.4100 -107804.2770 300.1172 -160025.6870 -107439.4052 300.5321 60.1663 93.5713 766824.5498 -4.8251 -4.4298 PRESSURE: 112080 119.16 -122.561 324.215 -82.4581 -69.9424 84.4164 155.713 10.8722 -204.447 GPRESSURE: 112080 -37.5755 -80.8958 378.722 -64.2937 101.967 132.421 50.2156 -18.7793 -158.097 PRESSAVG: 112080 125.876 -79.5849 260.033 -41.346 -40.2096 131.553 96.0963 119.782 -31.1402 GPRESSAVG: 112080 121.676 -79.6834 269.271 -44.5221 -38.8223 132.671 97.0835 115.697 -29.1543 TIMING: 112080 CPU: 353.531, 0.00312323/step Wall: 353.531, 0.00312323/step, 0.336545 hours remaining, 234.078125 MB of memory in use. ENERGY: 112080 4034.7787 20603.9847 14936.9435 254.6732 -202672.9878 2913.4393 111.4771 0.0000 52170.9875 -107646.7039 299.8274 -159817.6914 -107284.8695 300.4429 -51.7430 -31.2349 766030.6716 18.1755 17.8997 PRESSURE: 112120 -238.929 -57.0058 42.2869 -54.7735 -53.1766 40.8076 -73.5193 -87.9905 -302.671 GPRESSURE: 112120 -192.123 -125.589 37.0487 42.7228 20.2362 76.7645 -7.72043 17.3817 -327.669 PRESSAVG: 112120 -84.2473 -6.74681 59.5883 19.6399 -3.96909 105.632 -76.662 9.27516 16.5006 GPRESSAVG: 112120 -79.452 -9.11728 48.3603 30.2526 -5.60347 101.996 -72.734 24.3622 13.2465 TIMING: 112120 CPU: 353.654, 0.00309411/step Wall: 353.654, 0.00309411/step, 0.333374 hours remaining, 234.078125 MB of memory in use. ENERGY: 112120 3984.4196 20523.2864 14921.4498 278.9080 -202291.6383 2472.2222 113.0850 0.0000 52361.6775 -107636.5898 300.9233 -159998.2673 -107274.0255 300.2088 -198.2589 -166.5188 765171.1018 -23.9052 -23.9363 PRESSURE: 112160 -117.335 107.495 102.168 64.4814 139.878 -10.5978 34.1817 -157.377 321.097 GPRESSURE: 112160 -51.4952 26.1334 163.276 55.6737 121.6 -42.0093 -7.7359 -304.435 349.911 PRESSAVG: 112160 -94.1616 63.7324 82.2537 36.619 87.6369 211.165 3.97196 58.7861 -55.7446 GPRESSAVG: 112160 -92.4012 67.7897 91.1367 29.3406 85.2255 210.335 -9.54698 54.708 -54.2983 TIMING: 112160 CPU: 353.778, 0.00309349/step Wall: 353.778, 0.00309349/step, 0.333272 hours remaining, 234.078125 MB of memory in use. ENERGY: 112160 3962.4072 20637.3235 14948.3487 251.1013 -202810.3979 3081.9986 105.2521 0.0000 52317.8941 -107506.0724 300.6717 -159823.9665 -107145.0347 300.9216 114.5463 140.0054 765121.3974 -20.7564 -20.4914 PRESSURE: 112200 -249.787 92.8913 -27.5691 32.9665 -158.053 52.4493 -67.1294 -38.4702 20.1459 GPRESSURE: 112200 -242.382 4.30758 51.5838 193.743 -164.021 106.13 -167.547 -0.149554 103.551 PRESSAVG: 112200 -31.7611 9.00584 46.0275 -39.2033 33.1852 114.464 -8.87681 1.22463 32.7607 GPRESSAVG: 112200 -29.4096 0.749731 45.2743 -19.8298 32.4817 114.984 -5.12316 -0.540923 30.596 TIMING: 112200 CPU: 353.903, 0.00311535/step Wall: 353.903, 0.00311535/step, 0.335592 hours remaining, 234.078125 MB of memory in use. ENERGY: 112200 4044.6705 20562.3289 14942.5072 258.5659 -202086.9516 2626.4202 103.5413 0.0000 51928.7847 -107620.1329 298.4354 -159548.9176 -107275.7782 300.6339 -129.2314 -100.9504 766216.6378 11.3949 11.2227 PRESSURE: 112240 73.2454 6.18241 -148.803 -68.7977 -102.139 -123.937 -173.045 -99.9182 -370.026 GPRESSURE: 112240 -4.14392 -69.4476 -135.044 -12.319 -10.3826 -70.7281 -205.46 82.2683 -286.101 PRESSAVG: 112240 5.55724 79.6886 -2.93069 18.9062 -17.0646 153.833 -37.1006 125.611 -38.6823 GPRESSAVG: 112240 -5.90133 81.917 -1.9108 9.34297 -11.2089 157.442 -30.4837 128.009 -32.501 TIMING: 112240 CPU: 354.027, 0.00309913/step Wall: 354.027, 0.00309913/step, 0.33381 hours remaining, 234.078125 MB of memory in use. ENERGY: 112240 4045.9050 20535.7149 14955.0248 265.3512 -202291.0292 2657.2277 114.1589 0.0000 52208.4562 -107509.1906 300.0427 -159717.6469 -107146.5581 300.1668 -132.9731 -100.2091 766051.6370 -16.7299 -16.5371 PRESSURE: 112280 -123.142 35.7423 191.805 -23.7633 -48.7597 393.272 162.905 454.64 111.946 GPRESSURE: 112280 -115.265 27.4637 83.298 -3.46987 19.5798 417.076 94.8612 465.988 108.846 PRESSAVG: 112280 8.99314 58.9758 -19.0343 -18.8595 -50.0458 108.132 -40.4563 148.276 49.702 GPRESSAVG: 112280 19.3067 71.0468 -19.6589 -19.5262 -53.5695 106.118 -44.3486 145.563 43.0333 TIMING: 112280 CPU: 354.151, 0.00310961/step Wall: 354.151, 0.00310961/step, 0.334905 hours remaining, 234.078125 MB of memory in use. ENERGY: 112280 3962.3570 20628.7531 14961.8306 249.3497 -202501.5254 2857.6668 118.4933 0.0000 52257.4437 -107465.6312 300.3242 -159723.0749 -107095.8846 300.3256 -19.9855 4.3869 765475.2832 2.8831 2.9235 LDB: ============= START OF LOAD BALANCING ============== 367.347 LDB: ============== END OF LOAD BALANCING =============== 367.347 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 367.349 PRESSURE: 112320 -184.113 244.003 186.55 218.044 9.58529 7.42998 69.7456 100.346 49.8395 GPRESSURE: 112320 -160.477 240.956 151.183 181.296 103.061 -30.0908 86.8271 174.998 10.1821 PRESSAVG: 112320 -1.63655 -21.4147 57.7157 -56.5608 131.028 8.74796 -18.6222 87.8338 -29.3346 GPRESSAVG: 112320 -4.32949 -32.2617 57.9644 -64.9981 136.285 8.39758 -19.1055 86.3759 -31.1041 TIMING: 112320 CPU: 354.277, 0.00315792/step Wall: 354.277, 0.00315792/step, 0.340073 hours remaining, 235.933594 MB of memory in use. ENERGY: 112320 4056.8317 20523.9031 14888.0847 245.2938 -202609.4998 2941.8550 122.6221 0.0000 52319.7108 -107511.1987 300.6821 -159830.9095 -107151.0206 300.5611 -41.5627 -15.7444 764677.1735 33.3523 33.6170 PRESSURE: 112360 -159.388 -193.588 288.543 -185.029 -234.164 157.545 161.584 185.001 -34.2481 GPRESSURE: 112360 -29.7871 -323.062 225.914 -119.538 -287.93 231.517 206.707 27.9314 -15.595 PRESSAVG: 112360 -106.264 7.45709 140.336 -6.22052 -47.3354 -52.5135 17.7932 14.6234 81.1323 GPRESSAVG: 112360 -101.798 9.44624 137.975 -4.10311 -51.2375 -44.5056 18.0332 10.719 80.9766 TIMING: 112360 CPU: 354.4, 0.00307063/step Wall: 354.4, 0.00307063/step, 0.330639 hours remaining, 235.933594 MB of memory in use. ENERGY: 112360 3997.2495 20496.7274 14959.8935 266.1719 -202386.3098 3004.3856 119.9587 0.0000 52002.3068 -107539.6165 298.8580 -159541.9233 -107174.0068 300.0987 -142.6002 -111.1039 765607.5807 -24.1557 -24.0195 LDB: ============= START OF LOAD BALANCING ============== 367.658 LDB: Largest compute 6987 load 0.030769 is 15.8% of average load 0.195282 LDB: Average compute 0.004392 is 2.2% of average load 0.195282 LDB: TIME 367.662 LOAD: AVG 0.195282 MAX 0.213656 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.934 MB LDB: TIME 367.662 LOAD: AVG 0.195282 MAX 0.213656 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.934 MB LDB: TIME 367.662 LOAD: AVG 0.195282 MAX 0.213656 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.934 MB LDB: ============== END OF LOAD BALANCING =============== 367.664 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 367.669 PRESSURE: 112400 -126.933 -71.3505 23.9419 -25.6234 -131.691 232.525 -101.711 186.883 -656.057 GPRESSURE: 112400 -92.6375 -75.1002 46.8538 -2.83984 -138.65 287.199 -214.487 173.719 -603.899 PRESSAVG: 112400 26.4642 -64.3417 143.309 -27.2409 122.658 59.8135 7.80116 53.9159 -51.9312 GPRESSAVG: 112400 24.2035 -60.8387 158.789 -28.5735 125.052 55.2287 4.88761 60.3323 -53.9405 TIMING: 112400 CPU: 354.536, 0.00339347/step Wall: 354.536, 0.00339347/step, 0.365364 hours remaining, 234.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112400 3994.4451 20504.6220 14948.9960 251.5955 -202347.3371 2769.5428 121.0274 0.0000 52206.4831 -107550.6252 300.0314 -159757.1083 -107183.6854 300.5423 -304.8938 -278.3957 765792.1000 32.3969 31.7715 PRESSURE: 112440 -45.0266 -274.589 111.578 -216.047 -151.203 278.42 57.2941 161.516 38.6175 GPRESSURE: 112440 -13.5639 -171.718 202.229 -105.632 -99.4581 380.517 -123.813 34.5076 43.7888 PRESSAVG: 112440 -72.4209 -69.6518 139.753 -15.0147 48.9271 123.122 51.2986 42.0668 -2.73896 GPRESSAVG: 112440 -67.3726 -72.9316 125.653 -15.1984 46.1489 128.708 51.5999 39.9755 -3.02719 TIMING: 112440 CPU: 354.66, 0.00309844/step Wall: 354.66, 0.00309843/step, 0.333564 hours remaining, 234.843750 MB of memory in use. ENERGY: 112440 4052.7711 20552.1958 14907.4798 275.0096 -202472.2927 2851.3123 111.0383 0.0000 52170.0023 -107552.4834 299.8217 -159722.4857 -107190.3914 300.2798 -52.5372 -23.0777 765328.9508 -8.7442 -8.0836 PRESSURE: 112480 -217.512 -130.774 -28.8945 -43.0655 79.8601 157.344 -88.6668 37.416 71.1918 GPRESSURE: 112480 -198.129 -127.864 -37.5398 -87.1072 138.742 191.158 -114.484 -73.5637 59.5853 PRESSAVG: 112480 14.7698 -87.4416 57.8428 -23.4391 -64.9628 28.7706 3.47166 -103.395 67.5273 GPRESSAVG: 112480 9.93114 -81.1022 59.1779 -21.3602 -62.6352 21.9219 10.6421 -102.797 70.4564 TIMING: 112480 CPU: 354.784, 0.00310661/step Wall: 354.784, 0.00310661/step, 0.334409 hours remaining, 234.968750 MB of memory in use. ENERGY: 112480 3981.0855 20587.3380 14921.3977 254.4576 -202499.1266 2901.5470 115.6615 0.0000 52165.6820 -107571.9574 299.7969 -159737.6393 -107211.7332 300.2818 -22.1532 0.0663 766232.1030 5.7781 5.9174 PRESSURE: 112520 -213.459 145.9 59.0792 210.326 -310.357 -142.602 -9.30508 -199.812 -103.018 GPRESSURE: 112520 -121.425 49.5845 99.139 157.19 -260.217 -174.04 40.7415 -208.65 -139.356 PRESSAVG: 112520 -149.229 -73.9343 135.083 11.2332 48.9136 21.4082 68.369 -72.6649 -23.3323 GPRESSAVG: 112520 -150.331 -84.6598 140.18 18.9933 52.4583 19.8224 68.165 -72.5631 -26.7554 TIMING: 112520 CPU: 354.91, 0.00313166/step Wall: 354.909, 0.00313166/step, 0.337071 hours remaining, 234.968750 MB of memory in use. ENERGY: 112520 4013.7281 20366.1842 14913.6084 257.9913 -202501.9141 2913.6768 107.7085 0.0000 52359.6770 -107569.3397 300.9118 -159929.0168 -107199.9891 300.4514 -208.9446 -173.6659 766700.2783 -41.2160 -41.5427 PRESSURE: 112560 -239.919 -95.4528 29.6577 -104.906 186.956 18.5703 -16.7064 47.1395 -173 GPRESSURE: 112560 -178.962 -77.803 69.2511 -63.6319 216.04 -3.86684 1.12628 107.919 -166.376 PRESSAVG: 112560 22.0391 -73.8788 60.5885 -54.7557 -52.1168 -29.8061 2.63353 -25.592 14.6372 GPRESSAVG: 112560 26.2232 -65.8921 53.9215 -55.8674 -57.0505 -29.0775 12.1169 -27.5661 15.981 TIMING: 112560 CPU: 355.035, 0.00312721/step Wall: 355.035, 0.00312722/step, 0.336558 hours remaining, 234.968750 MB of memory in use. ENERGY: 112560 4059.7168 20515.3353 14890.1247 245.8083 -202459.2848 2643.9152 101.2155 0.0000 52341.9876 -107661.1815 300.8101 -160003.1691 -107293.5264 300.1297 -75.3212 -43.0994 766829.3030 -5.1468 -4.9488 PRESSURE: 112600 297.858 5.73726 -112.837 -18.6788 -230.316 39.5478 -124.329 87.5966 201.487 GPRESSURE: 112600 389.379 -82.5424 -45.9057 -56.6145 -207.892 8.97522 -63.3263 96.0652 171.818 PRESSAVG: 112600 46.407 -46.4806 131.03 -63.4938 -24.4855 -77.9246 101.749 -47.9515 -29.2011 GPRESSAVG: 112600 39.7981 -51.9889 129.702 -71.7164 -17.4784 -81.5526 88.6048 -51.7911 -32.7862 TIMING: 112600 CPU: 355.16, 0.00313965/step Wall: 355.16, 0.00313966/step, 0.337862 hours remaining, 234.968750 MB of memory in use. ENERGY: 112600 3978.5025 20714.4057 14888.2376 272.7234 -202964.9311 3014.7226 113.0384 0.0000 52230.6569 -107752.6440 300.1703 -159983.3009 -107384.7581 300.0746 89.6765 117.7684 766097.0970 -2.4265 -3.4888 PRESSURE: 112640 256.918 92.404 8.30994 58.9909 -172.222 239.508 29.7126 326.698 168.055 GPRESSURE: 112640 202.865 188.824 44.6844 0.411472 -54.181 186.188 -45.7289 314.544 186.81 PRESSAVG: 112640 -6.99577 -25.3013 -13.8117 -50.9729 -47.2026 27.356 -12.5032 99.1482 57.5344 GPRESSAVG: 112640 -12.4202 -11.3332 -13.3511 -47.9725 -49.6652 33.2077 -3.9467 100.933 66.3522 TIMING: 112640 CPU: 355.285, 0.00312575/step Wall: 355.285, 0.00312575/step, 0.336331 hours remaining, 234.968750 MB of memory in use. ENERGY: 112640 4002.1718 20469.7172 14877.0440 263.3765 -202743.0505 2960.0764 120.7894 0.0000 52247.4034 -107802.4717 300.2665 -160049.8751 -107430.9100 299.8682 84.2504 111.8311 766130.9816 1.1120 1.4223 PRESSURE: 112680 -459.94 220.317 -219.127 167.677 301.103 -278.727 -159.026 -268.591 -305.361 GPRESSURE: 112680 -324.536 169.541 -268.148 136.644 260.131 -334.829 -49.9574 -186.015 -311.944 PRESSAVG: 112680 -49.6693 67.617 54.2769 22.0486 118.345 -86.8477 98.2656 -29.592 68.2424 GPRESSAVG: 112680 -45.233 51.4475 49.3865 28.3192 115.361 -89.7099 88.0634 -22.1546 65.5885 TIMING: 112680 CPU: 355.41, 0.00312467/step Wall: 355.41, 0.00312467/step, 0.33618 hours remaining, 234.968750 MB of memory in use. ENERGY: 112680 4029.5642 20650.3919 14811.8440 273.3455 -202616.0925 2802.1174 119.9102 0.0000 52116.5291 -107812.3902 299.5144 -159928.9193 -107449.5185 299.7108 -154.7328 -125.4499 766670.4842 45.6394 45.2388 PRESSURE: 112720 -277.196 -7.72054 14.5318 -65.9948 6.91924 130.467 97.5797 96.364 55.0736 GPRESSURE: 112720 -276.478 -37.6082 11.2495 -130.869 81.4106 204.952 56.7693 36.5215 65.0837 PRESSAVG: 112720 -11.8632 55.2289 -62.7052 -1.35121 33.8613 -48.6384 4.02382 -69.2782 -20.3544 GPRESSAVG: 112720 -11.7178 60.8653 -54.5475 4.08153 38.8456 -41.7699 8.92653 -78.0416 -24.3444 TIMING: 112720 CPU: 355.534, 0.00309989/step Wall: 355.534, 0.00309989/step, 0.33348 hours remaining, 234.968750 MB of memory in use. ENERGY: 112720 3912.2636 20525.6434 14824.9408 238.3264 -202750.8789 3010.1922 117.7561 0.0000 52140.1830 -107981.5734 299.6503 -160121.7564 -107614.9492 299.6531 -71.7343 -43.3280 766903.2674 0.5479 0.9278 PRESSURE: 112760 14.6024 114 5.81116 60.9505 -43.4414 261.747 40.0601 234.328 292.243 GPRESSURE: 112760 47.4508 79.0978 91.7306 0.556919 2.71272 192.379 16.8789 109.041 282.041 PRESSAVG: 112760 -79.1243 -7.12768 -6.15072 -63.4326 102.473 121.457 50.223 79.0627 -3.60763 GPRESSAVG: 112760 -79.6577 -5.5168 -10.4481 -77.0521 100.993 116.27 48.2726 88.6876 -2.55915 TIMING: 112760 CPU: 355.658, 0.003083/step Wall: 355.658, 0.003083/step, 0.331628 hours remaining, 234.968750 MB of memory in use. ENERGY: 112760 3947.5680 20528.5246 14889.8368 246.4529 -202950.7354 3176.9368 105.1017 0.0000 52061.9713 -107994.3432 299.2009 -160056.3144 -107638.5685 299.2941 87.8014 110.7348 766964.8965 6.5804 6.2586 PRESSURE: 112800 -180.59 53.4201 -302.381 14.7613 -205.246 79.8525 -262.262 97.234 67.7485 GPRESSURE: 112800 -186.994 108.233 -233.322 42.6139 -233.444 136.475 -148.35 208.881 179.536 PRESSAVG: 112800 -6.28086 119.793 -68.9279 75.9952 -54.8516 88.6997 -33.0308 93.4544 -79.973 GPRESSAVG: 112800 -3.86021 118.181 -64.2731 83.9833 -58.8428 98.1621 -30.7178 82.605 -76.9425 TIMING: 112800 CPU: 355.782, 0.00310026/step Wall: 355.782, 0.00310026/step, 0.33345 hours remaining, 234.968750 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: 112800 4007.3916 20672.4567 14946.2971 243.0978 -202714.2100 2763.0921 106.7999 0.0000 52020.3034 -107954.7714 298.9614 -159975.0748 -107590.7353 299.0865 -106.0292 -80.3005 768219.6372 -47.0352 -46.5485 PRESSURE: 112840 399.372 -35.9842 58.3896 -53.8001 405.066 94.9675 155.275 182.223 114.953 GPRESSURE: 112840 376.986 -40.068 -6.74412 -39.0636 504.893 -58.8633 177.732 376.726 118.582 PRESSAVG: 112840 -29.7993 60.9426 -27.0291 32.7532 68.8308 36.825 40.3741 97.403 48.3839 GPRESSAVG: 112840 -32.8403 57.6647 -22.6515 30.4105 70.9571 27.9418 40.1859 98.5128 49.9186 TIMING: 112840 CPU: 355.906, 0.00310159/step Wall: 355.906, 0.00310158/step, 0.333558 hours remaining, 234.968750 MB of memory in use. ENERGY: 112840 3936.9430 20575.0048 14892.5842 238.0600 -203164.8533 3336.9927 111.4536 0.0000 52018.1669 -108055.6481 298.9491 -160073.8150 -107689.9670 299.3670 306.4636 333.4870 765119.5111 29.1385 29.3451 PRESSURE: 112880 30.4155 232.295 -54.75 182.373 44.2893 13.5385 48.2074 77.0517 -291.698 GPRESSURE: 112880 68.4794 287.753 -3.04267 90.3759 -9.57845 30.2338 -57.5535 79.5039 -203.928 PRESSAVG: 112880 -137.555 -14.192 -189.166 -49.4391 102.823 4.34609 -80.7587 76.6362 41.5892 GPRESSAVG: 112880 -130.631 -14.0293 -196.215 -51.7748 101.509 8.79143 -81.0758 79.495 35.4462 TIMING: 112880 CPU: 356.03, 0.00310477/step Wall: 356.03, 0.00310478/step, 0.333867 hours remaining, 234.968750 MB of memory in use. ENERGY: 112880 3921.9689 20631.3173 14827.4572 235.0827 -202824.4798 2774.7793 116.1319 0.0000 52267.4511 -108050.2914 300.3818 -160317.7424 -107680.0074 299.7286 -72.3312 -48.3423 766407.4037 2.2857 2.1081 PRESSURE: 112920 -2.45123 -63.0869 -40.9271 -85.3149 -385.082 -154.612 -9.30349 -133.414 -92.0111 GPRESSURE: 112920 -22.3702 7.70089 -49.0974 -62.5136 -242.43 -174.011 -45.7007 -126.138 -117.566 PRESSAVG: 112920 -14.0824 24.1446 -36.8853 -12.7078 27.0736 -70.4591 29.2801 -15.8732 -72.1885 GPRESSAVG: 112920 -20.9121 24.8135 -40.4249 -11.1219 33.0524 -65.016 32.7247 -10.281 -72.9385 TIMING: 112920 CPU: 356.154, 0.00311704/step Wall: 356.154, 0.00311704/step, 0.335151 hours remaining, 234.968750 MB of memory in use. ENERGY: 112920 3998.6500 20505.8925 14856.5872 274.0269 -202776.9184 2916.4557 126.9231 0.0000 52066.9392 -108031.4436 299.2294 -160098.3828 -107666.5225 299.7040 -159.8480 -127.4552 766753.9232 -19.7324 -20.2661 PRESSURE: 112960 -245.765 -148.565 7.7319 -136.815 23.6345 -39.6733 -2.55 -19.0248 449.207 GPRESSURE: 112960 -131.666 -212.273 25.3573 -235.718 -5.37089 66.0183 32.517 -40.029 447.781 PRESSAVG: 112960 -27.7635 -18.8346 62.7824 -24.5168 -49.4099 -69.52 93.0474 -63.3591 -23.0739 GPRESSAVG: 112960 -17.5879 -24.9215 64.6228 -32.6777 -59.7633 -77.6527 88.9931 -73.0352 -23.9283 TIMING: 112960 CPU: 356.278, 0.00308461/step Wall: 356.278, 0.00308461/step, 0.33163 hours remaining, 234.968750 MB of memory in use. ENERGY: 112960 4013.6997 20498.3876 14888.3332 254.3590 -202816.8788 2954.9185 127.6899 0.0000 52124.6085 -107954.8825 299.5608 -160079.4909 -107597.3627 299.6023 75.6921 103.5812 767144.4123 -33.4158 -33.7598 PRESSURE: 113000 130.722 -245.294 174.072 -223.449 171.193 -230.615 105.254 -286.611 -352.532 GPRESSURE: 113000 124.299 -250.859 194.529 -114.175 221.959 -288.696 56.9534 -152.767 -311.028 PRESSAVG: 113000 11.0691 -104.812 -24.5083 -84.4667 45.038 -158.05 -72.8893 -174.087 -13.7821 GPRESSAVG: 113000 -2.91054 -94.2843 -25.3003 -70.1172 50.5994 -156.265 -72.4751 -166.574 -3.8158 TIMING: 113000 CPU: 356.403, 0.00314075/step Wall: 356.403, 0.00314075/step, 0.337631 hours remaining, 234.968750 MB of memory in use. ENERGY: 113000 3929.4791 20499.6352 14816.7668 249.6692 -203333.7134 3381.8673 121.5966 0.0000 52191.9147 -108142.7844 299.9477 -160334.6991 -107776.0164 299.7704 -16.8721 11.7433 765442.2303 14.1083 14.6243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113040 452.486 -91.877 -47.8821 -63.1622 120.935 343.794 -98.7669 243.699 244.287 GPRESSURE: 113040 442.354 -101.53 -42.4332 -57.7225 110.84 332.96 -106.244 254.814 341.667 PRESSAVG: 113040 -48.7726 -73.9401 -15.8438 -51.2859 -8.36268 -59.8127 -79.5817 -148.11 45.8794 GPRESSAVG: 113040 -45.1012 -74.136 -9.48507 -62.0594 -8.04261 -68.1537 -82.1267 -147.416 41.218 TIMING: 113040 CPU: 356.607, 0.00509027/step Wall: 356.607, 0.00509027/step, 0.547148 hours remaining, 234.968750 MB of memory in use. ENERGY: 113040 3934.8483 20541.7022 14903.8591 283.5656 -203006.1277 3324.1606 115.9426 0.0000 51841.0361 -108061.0132 297.9311 -159902.0493 -107708.7942 299.6590 272.5690 298.2872 765879.0183 -3.7520 -3.9753 PRESSURE: 113080 -57.0794 -119.269 2.14196 -53.8233 93.7504 33.4471 -15.1664 -62.8691 227.517 GPRESSURE: 113080 7.25431 -77.5212 0.441197 -44.0252 123.576 37.203 -4.2848 19.2392 224.309 PRESSAVG: 113080 38.8726 -82.3941 56.5442 -33.5113 137.741 151.815 36.875 58.7936 41.1433 GPRESSAVG: 113080 43.6066 -81.8767 54.8284 -30.6026 135.43 153.765 38.7774 67.2517 38.9906 TIMING: 113080 CPU: 356.732, 0.00311257/step Wall: 356.732, 0.00311257/step, 0.334532 hours remaining, 234.968750 MB of memory in use. ENERGY: 113080 4003.2699 20584.6919 14860.5582 266.3972 -203067.6490 3161.1646 110.4007 0.0000 52032.0310 -108049.1353 299.0288 -160081.1664 -107686.5822 299.5801 88.0628 118.3800 767381.0996 72.5856 72.6757 PRESSURE: 113120 -50.8515 10.1207 -76.6784 79.7479 223.146 -26.8886 -52.5806 -78.0977 -112.189 GPRESSURE: 113120 -124.081 39.4471 -55.8099 126.957 255.097 -21.889 -118.106 50.1872 1.4415 PRESSAVG: 113120 -31.6224 -45.2465 -9.43713 22.102 29.3898 124.915 -20.373 34.4395 -7.96975 GPRESSAVG: 113120 -36.9246 -51.6805 -13.4767 32.8556 28.1022 125.946 -16.6548 22.1698 -3.35861 TIMING: 113120 CPU: 356.856, 0.00311343/step Wall: 356.856, 0.00311343/step, 0.33459 hours remaining, 234.968750 MB of memory in use. ENERGY: 113120 3889.5686 20596.3717 14869.6041 263.0705 -202872.4113 3015.0590 104.8294 0.0000 52171.6238 -107962.2842 299.8310 -160133.9080 -107592.2857 299.3071 20.0351 44.1524 766912.7300 -3.4008 -4.0603 PRESSURE: 113160 -151.301 -122.987 -96.1598 -124.498 71.634 182.174 -52.2967 284.508 127.148 GPRESSURE: 113160 -46.5996 -130.155 -51.2789 -138.582 114.323 212.827 -17.529 201.643 71.217 PRESSAVG: 113160 -80.2159 -57.1956 -32.9358 -21.4666 52.9615 39.7312 7.16935 79.0761 2.17973 GPRESSAVG: 113160 -78.6596 -51.4587 -24.3476 -29.1552 55.3316 34.525 -6.32578 80.5737 -1.92561 TIMING: 113160 CPU: 356.98, 0.00310042/step Wall: 356.98, 0.00310042/step, 0.333158 hours remaining, 234.972656 MB of memory in use. ENERGY: 113160 4028.3930 20540.4804 14963.4125 238.6628 -202853.2695 2986.9920 106.4705 0.0000 52067.7218 -107921.1364 299.2339 -159988.8582 -107556.1547 299.6286 15.8268 46.3134 766247.2715 -8.3582 -8.4179 PRESSURE: 113200 151.851 -6.32237 49.6193 -47.8939 46.4089 -12.5929 128.112 117.469 339.851 GPRESSURE: 113200 218.856 -95.7182 97.6993 -54.8187 35.7908 -72.1257 20.5739 144.31 348.613 PRESSAVG: 113200 -117.443 -134.12 54.7598 -152.099 37.9466 -32.5066 131.35 95.3967 11.3706 GPRESSAVG: 113200 -122.268 -140.054 42.9739 -144.628 38.7324 -21.7548 140.04 102.675 14.447 TIMING: 113200 CPU: 357.104, 0.00309086/step Wall: 357.104, 0.00309086/step, 0.332096 hours remaining, 234.972656 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: 113200 3963.1352 20560.2592 14908.7791 265.7612 -202863.2941 2936.6599 108.7789 0.0000 52143.0124 -107976.9083 299.6666 -160119.9207 -107618.7595 299.5796 179.3702 201.0864 766498.0158 -22.7086 -23.0294 PRESSURE: 113240 -31.8488 -164.834 -10.6045 -199.142 30.2914 -16.8244 56.8438 -1.37879 402.352 GPRESSURE: 113240 50.6544 -53.674 54.0388 -177.617 -6.61975 -23.1375 -46.479 33.1495 453.377 PRESSAVG: 113240 74.3768 93.6011 20.6096 47.2255 -38.3347 -54.6623 89.4758 23.494 55.3048 GPRESSAVG: 113240 80.4878 101.907 28.4062 35.8582 -40.8787 -56.7329 97.0657 20.2667 51.7117 TIMING: 113240 CPU: 357.228, 0.00310629/step Wall: 357.228, 0.00310628/step, 0.333718 hours remaining, 234.972656 MB of memory in use. ENERGY: 113240 4001.5810 20442.9378 14894.0800 252.3111 -202829.7851 3020.7015 114.2427 0.0000 52202.5287 -107901.4023 300.0086 -160103.9310 -107534.3831 299.6917 133.5982 165.8038 766498.6820 30.4490 30.4403 PRESSURE: 113280 35.9627 -1.32379 311.37 -3.2031 -10.0087 38.7946 333.282 2.65361 149.113 GPRESSURE: 113280 54.515 44.374 299.959 -58.2579 -58.1044 48.2827 209.402 -110.408 254.363 PRESSAVG: 113280 -1.45167 -88.1602 86.372 -103.805 47.8552 11.1329 118.335 -5.53475 11.2237 GPRESSAVG: 113280 -7.52998 -95.803 89.9426 -100.191 49.029 10.2258 104.906 -8.04978 14.8336 TIMING: 113280 CPU: 357.353, 0.00311245/step Wall: 357.353, 0.00311245/step, 0.334346 hours remaining, 234.972656 MB of memory in use. ENERGY: 113280 3921.9244 20496.2588 14921.2149 247.1444 -202721.7688 2827.3605 115.4979 0.0000 52229.5424 -107962.8255 300.1639 -160192.3679 -107587.5271 299.7963 58.3556 83.5911 765023.6980 19.2091 18.7775 PRESSURE: 113320 -40.2176 56.465 -15.6913 91.7108 -181.736 -73.3426 5.03747 -164.096 46.7774 GPRESSURE: 113320 -13.8479 103.583 -27.3733 107.994 -57.457 -28.449 41.8577 -92.8784 -4.66378 PRESSAVG: 113320 -76.1596 0.0446633 46.9819 19.359 47.4102 -15.7156 73.9926 -73.422 7.06551 GPRESSAVG: 113320 -66.6183 10.1113 33.7507 25.3317 45.7588 -16.9268 87.4939 -69.2247 0.105612 TIMING: 113320 CPU: 357.477, 0.00311553/step Wall: 357.477, 0.00311553/step, 0.334642 hours remaining, 234.972656 MB of memory in use. ENERGY: 113320 3995.7224 20611.8087 14884.2799 265.7228 -202711.5420 2715.5623 109.5875 0.0000 52228.3477 -107900.5107 300.1570 -160128.8584 -107523.9656 299.2275 -58.3920 -25.3229 765654.9331 -7.2279 -6.9180 PRESSURE: 113360 -148.895 3.43821 130.784 4.18085 -104.767 31.6537 163.973 -80.4972 47.2469 GPRESSURE: 113360 -114.371 -111.195 165.395 -53.8299 -98.96 7.90908 135.72 14.7558 71.6571 PRESSAVG: 113360 14.0571 14.8256 90.7053 33.9465 -3.87542 -1.60088 120.208 -111.406 -32.7769 GPRESSAVG: 113360 10.1539 9.82799 99.4502 32.5443 -4.00886 -1.54026 112.88 -121.864 -30.5966 TIMING: 113360 CPU: 357.6, 0.00307036/step Wall: 357.6, 0.00307036/step, 0.329756 hours remaining, 234.972656 MB of memory in use. ENERGY: 113360 3930.0754 20563.0200 14863.8941 242.9311 -202790.6092 2946.3211 116.1864 0.0000 52196.1004 -107932.0807 299.9717 -160128.1811 -107564.8200 299.8913 -68.8051 -47.2245 767376.2890 -7.5317 -8.1505 PRESSURE: 113400 -168.549 -196.227 98.9562 -226.59 -8.97707 130.212 176.563 149.71 -127.63 GPRESSURE: 113400 -124.207 -118.8 38.0107 -211.989 63.7531 187.493 61.2107 74.88 -147.937 PRESSAVG: 113400 78.7408 31.4154 64.4868 8.87478 32.1812 67.2018 114.361 33.7326 77.3984 GPRESSAVG: 113400 77.4983 25.6249 57.8148 0.0782602 30.5781 68.5133 111.952 30.7861 80.0718 TIMING: 113400 CPU: 357.724, 0.00309015/step Wall: 357.724, 0.00309015/step, 0.331848 hours remaining, 234.972656 MB of memory in use. ENERGY: 113400 4004.6456 20459.9884 14904.2674 229.5551 -203154.4455 3243.4003 122.2775 0.0000 52245.0789 -107945.2324 300.2532 -160190.3113 -107582.6873 299.8432 -101.7187 -69.4637 766936.2649 62.7735 62.7161 PRESSURE: 113440 288.783 52.816 -211.551 43.2263 44.0718 -55.7401 -140.774 -3.67782 -387.756 GPRESSURE: 113440 378.148 -32.4442 -252.305 113.686 117.587 -30.1964 -219.921 -61.7726 -487.094 PRESSAVG: 113440 7.59373 -76.9158 -146.171 -95.4478 68.0595 15.1323 -56.1431 26.1215 56.7838 GPRESSAVG: 113440 4.85083 -67.4084 -137.501 -95.466 73.9658 11.8108 -54.0841 35.4704 54.2384 TIMING: 113440 CPU: 357.847, 0.00308861/step Wall: 357.847, 0.00308861/step, 0.331648 hours remaining, 234.972656 MB of memory in use. ENERGY: 113440 4000.4125 20558.8136 14888.7508 247.7913 -202831.9368 3205.8900 119.8382 0.0000 51872.3556 -107938.0849 298.1111 -159810.4405 -107571.5661 299.5001 -18.3003 2.8803 767682.2577 44.1457 44.3517 PRESSURE: 113480 -318.489 28.2744 53.8339 43.009 31.6993 52.1418 102.566 127.746 81.075 GPRESSURE: 113480 -269.053 76.7827 98.745 46.5344 52.4674 103.858 155.832 143.687 86.7633 PRESSAVG: 113480 -69.6929 85.493 -12.5557 87.4172 45.2098 24.3555 40.9896 92.797 5.06606 GPRESSAVG: 113480 -60.6401 86.5517 -24.1728 87.3329 37.8511 23.805 40.3242 93.8724 3.52268 TIMING: 113480 CPU: 357.971, 0.00310631/step Wall: 357.971, 0.00310631/step, 0.333514 hours remaining, 234.972656 MB of memory in use. ENERGY: 113480 4059.2132 20515.9008 14897.7706 247.7506 -202959.0083 3100.2360 110.0101 0.0000 52099.9904 -107928.1365 299.4194 -160028.1269 -107565.1482 299.4291 -68.5717 -43.2740 767686.2451 -6.4723 -6.4221 PRESSURE: 113520 -328.293 84.0643 -111.928 89.1572 -84.6842 81.5412 -45.5521 161.002 330.02 GPRESSURE: 113520 -222.984 9.18176 -75.8088 180.107 -26.9409 54.1288 -120.876 111.436 241.238 PRESSAVG: 113520 -8.09393 27.1996 -90.8442 41.5674 105.374 89.6336 -30.5689 156.534 43.5104 GPRESSAVG: 113520 -16.8736 26.8043 -88.1071 50.8986 111.781 87.5037 -23.1735 154.513 46.8217 TIMING: 113520 CPU: 358.095, 0.00309291/step Wall: 358.095, 0.00309291/step, 0.332041 hours remaining, 234.972656 MB of memory in use. ENERGY: 113520 4069.3231 20475.0494 14837.1355 252.5387 -202868.2581 3246.7251 116.2518 0.0000 52012.4564 -107858.7780 298.9163 -159871.2344 -107497.0036 299.9499 -27.6524 -2.8957 767379.3385 46.9301 47.2429 PRESSURE: 113560 288.532 -188.438 -180.27 -200.362 176.733 94.5357 -131.597 169.871 -123.386 GPRESSURE: 113560 261.058 -242.689 -218.599 -93.068 220.408 16.5092 -219.329 236.934 -52.8029 PRESSAVG: 113560 -10.1067 -36.4356 -72.7641 -43.6021 -46.2043 -148.353 -13.0013 -63.1543 -18.3714 GPRESSAVG: 113560 -10.4013 -41.5427 -68.2092 -40.7677 -55.758 -139.296 -21.194 -65.6463 -10.3376 TIMING: 113560 CPU: 358.22, 0.00312075/step Wall: 358.22, 0.00312075/step, 0.334995 hours remaining, 234.972656 MB of memory in use. ENERGY: 113560 3989.5671 20579.1771 14900.8776 255.9408 -202795.6836 3128.1545 123.3220 0.0000 52055.6435 -107763.0010 299.1645 -159818.6445 -107412.6250 299.6041 113.9597 142.8876 766467.2464 -24.8941 -25.4990 PRESSURE: 113600 -33.4623 -83.7025 -250.26 -118.214 -260.913 -28.8801 -159.541 -8.77722 418.032 GPRESSURE: 113600 26.9816 37.9387 -284.52 -178.813 -241.967 -36.346 -126.23 -89.0342 401.718 PRESSAVG: 113600 -15.3315 78.1566 -121.767 55.7127 -30.3319 39.9384 -48.2186 91.6751 0.0134812 GPRESSAVG: 113600 -6.77718 84.6526 -127.601 52.5675 -26.3839 35.6681 -44.0434 98.3791 -13.1689 TIMING: 113600 CPU: 358.344, 0.00309322/step Wall: 358.344, 0.00309322/step, 0.332006 hours remaining, 234.972656 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: 113600 3890.9804 20603.3515 14953.6175 252.8988 -202912.6454 2993.2281 124.0430 0.0000 52333.3770 -107761.1490 300.7606 -160094.5260 -107399.4040 299.9891 41.2188 62.2442 766657.3637 -15.2167 -15.4433 PRESSURE: 113640 -285.677 -189.257 -78.4178 -278.645 -5.0316 88.487 -21.0871 120.455 156.941 GPRESSURE: 113640 -228.179 -174.823 -73.1193 -185.322 58.9361 136.862 -85.7743 -54.681 107.238 PRESSAVG: 113640 39.4372 52.1632 -65.3208 -7.3183 109.633 -39.3449 -0.857155 -14.137 -16.8888 GPRESSAVG: 113640 30.0528 52.4788 -62.8314 -16.6064 108.771 -30.8421 -7.74081 -24.611 -6.5372 TIMING: 113640 CPU: 358.466, 0.0030597/step Wall: 358.466, 0.0030597/step, 0.328373 hours remaining, 234.972656 MB of memory in use. ENERGY: 113640 3936.3652 20535.2073 14930.7496 248.6872 -202487.6133 2622.3015 123.3245 0.0000 52349.8431 -107741.1348 300.8553 -160090.9779 -107376.5514 300.9076 -44.5895 -20.6684 765195.0958 44.0604 44.0955 PRESSURE: 113680 201.144 -94.5176 251.339 -206.719 5.88563 -97.5643 211.064 -100.663 -38.2801 GPRESSURE: 113680 122.265 -86.9112 233.429 -217.667 156.065 -72.8542 173.374 -98.4319 -25.7409 PRESSAVG: 113680 -158.369 -71.2592 74.2457 -173.663 28.8842 -67.5721 97.4641 -50.1087 51.1967 GPRESSAVG: 113680 -151.071 -70.6676 76.5096 -171.588 29.2371 -76.1995 103.216 -34.4445 45.0786 TIMING: 113680 CPU: 358.59, 0.00310993/step Wall: 358.59, 0.00310992/step, 0.333729 hours remaining, 234.972656 MB of memory in use. ENERGY: 113680 4038.7655 20481.6839 14939.7552 249.6388 -202690.0631 2934.3270 117.7733 0.0000 52147.0246 -107781.0947 299.6897 -159928.1193 -107416.6677 300.0009 56.2498 84.1964 763632.0472 -26.0961 -25.5851 PRESSURE: 113720 -147.496 30.7924 -48.0018 -87.3484 287.876 170.671 -99.6987 152.646 -346.046 GPRESSURE: 113720 -115.683 -18.4798 -50.1872 -21.3374 238.762 162.231 -64.6492 128.747 -271.305 PRESSAVG: 113720 -15.5872 -16.179 154.988 -137.182 25.6259 56.3969 99.6004 42.4865 -7.11464 GPRESSAVG: 113720 -19.5991 -33.4396 159.791 -128.786 27.6558 54.8916 102.993 23.359 -5.58276 TIMING: 113720 CPU: 358.714, 0.00309377/step Wall: 358.714, 0.00309378/step, 0.331962 hours remaining, 234.972656 MB of memory in use. ENERGY: 113720 4091.3928 20447.5881 14899.5552 243.7092 -202503.2824 2730.8815 117.4362 0.0000 52254.8496 -107717.8698 300.3093 -159972.7194 -107354.8743 300.2318 -68.5553 -49.4089 765145.5445 0.9747 0.8246 PRESSURE: 113760 -200.757 -59.5289 -60.8078 -145.473 62.9657 -15.5116 -118.986 -97.2824 479.626 GPRESSURE: 113760 -197.815 8.36617 -105.914 -196.713 191.273 11.9774 -95.6309 52.934 453.231 PRESSAVG: 113760 25.4178 -69.7194 67.1308 -172.157 92.3224 115.433 3.53605 67.6092 15.0617 GPRESSAVG: 113760 29.8246 -53.3681 65.1775 -178.262 92.1166 125.734 -11.4946 76.7924 12.2579 TIMING: 113760 CPU: 358.839, 0.00311416/step Wall: 358.839, 0.00311415/step, 0.334114 hours remaining, 234.980469 MB of memory in use. ENERGY: 113760 3923.7416 20412.6070 14874.3659 243.3896 -202492.4384 2973.9197 108.7957 0.0000 52228.2263 -107727.3926 300.1563 -159955.6188 -107355.9475 300.3038 113.9449 148.8964 764663.8186 44.2673 44.7331 PRESSURE: 113800 393.956 40.2182 89.77 -4.42104 -107.483 82.5123 20.4495 -7.06656 -137.142 GPRESSURE: 113800 370.22 29.9734 146.295 121.839 -110.183 90.1522 91.9049 -32.088 -62.5496 PRESSAVG: 113800 -67.479 -49.8969 -9.72524 -112.949 45.2971 159.483 -79.0531 70.4258 24.2731 GPRESSAVG: 113800 -74.3161 -51.4282 -6.00344 -101.094 47.1139 153.085 -62.3502 67.8683 26.9419 TIMING: 113800 CPU: 358.963, 0.00310612/step Wall: 358.963, 0.00310612/step, 0.333217 hours remaining, 234.972656 MB of memory in use. ENERGY: 113800 4034.8965 20624.5136 14843.6044 243.0088 -202768.8410 3038.2436 106.7376 0.0000 52154.8504 -107722.9861 299.7346 -159877.8365 -107362.9517 299.8012 49.7770 65.8292 765846.1894 0.6970 -0.0868 PRESSURE: 113840 346.732 -56.8383 -64.5371 -36.016 -48.7963 200.457 -58.5179 145.65 -131.725 GPRESSURE: 113840 274.138 -21.691 14.588 -40.5394 75.0029 268.379 -64.024 61.2678 -83.413 PRESSAVG: 113840 25.8655 -88.4654 101.326 -101.377 13.6686 -4.26275 68.7872 -74.3308 -23.182 GPRESSAVG: 113840 31.8834 -90.1228 102.631 -113.788 8.56318 -11.9794 55.5539 -63.7037 -24.2659 TIMING: 113840 CPU: 359.089, 0.00314623/step Wall: 359.089, 0.00314623/step, 0.337486 hours remaining, 234.972656 MB of memory in use. ENERGY: 113840 4078.2487 20498.2832 14917.7108 264.1569 -202351.7812 2745.7891 103.8663 0.0000 52090.7117 -107653.0144 299.3660 -159743.7261 -107291.7676 300.2323 55.4034 88.5759 766576.3765 5.4507 5.3936 PRESSURE: 113880 -64.0699 -221.711 158.835 -199.583 307.269 -61.9722 214.303 7.45561 91.9016 GPRESSURE: 113880 60.5306 -213.205 83.9678 -155.361 250.565 -235.629 253.345 66.8507 98.214 PRESSAVG: 113880 -44.7535 -182.251 -33.28 -159.824 55.5749 -30.7963 -1.36822 -29.0463 -45.2046 GPRESSAVG: 113880 -44.3885 -179.13 -37.8363 -153.05 52.0822 -21.226 14.2916 -46.2091 -41.4483 TIMING: 113880 CPU: 359.212, 0.00307497/step Wall: 359.212, 0.00307497/step, 0.329808 hours remaining, 234.976562 MB of memory in use. ENERGY: 113880 3848.6833 20598.9053 14909.3974 259.2605 -202481.5136 2904.6053 111.4904 0.0000 52180.5444 -107668.6271 299.8823 -159849.1715 -107306.8819 299.7197 111.7001 136.4365 767379.1920 -11.4611 -11.2515 PRESSURE: 113920 -487.146 -105.196 149.602 -123.865 -340.519 242.827 252.208 319.435 -44.6177 GPRESSURE: 113920 -432.623 -92.5847 170.394 -131.799 -363.624 228.503 242.504 352.186 -4.24834 PRESSAVG: 113920 -27.9758 -57.2657 -60.6144 -48.2017 87.9033 9.91669 21.2229 109.989 23.0564 GPRESSAVG: 113920 -31.9243 -60.2015 -60.286 -53.622 88.3651 4.60332 13.8194 118.117 23.5295 TIMING: 113920 CPU: 359.335, 0.00307259/step Wall: 359.335, 0.00307259/step, 0.329519 hours remaining, 234.976562 MB of memory in use. ENERGY: 113920 4058.1584 20528.5510 14873.7745 233.5438 -202327.6580 2837.6874 111.0822 0.0000 52060.6204 -107624.2403 299.1931 -159684.8608 -107255.6401 299.8798 -290.7608 -266.8318 766579.8337 27.6613 26.6568 PRESSURE: 113960 58.1023 -169.785 -61.3974 -219.551 -4.37391 -145.281 97.2396 -86.0362 -158.702 GPRESSURE: 113960 140.56 -228.874 -10.3964 -107.776 31.0731 -155.231 -69.2267 -112.981 -205.226 PRESSAVG: 113960 -106.947 -25.9191 -25.5931 -68.7311 132.731 -84.5827 109.001 -34.4583 5.5248 GPRESSAVG: 113960 -106.033 -36.9358 -22.5209 -59.476 135.052 -79.8668 99.8402 -38.518 6.07752 TIMING: 113960 CPU: 359.458, 0.00308828/step Wall: 359.458, 0.00308828/step, 0.331167 hours remaining, 234.972656 MB of memory in use. ENERGY: 113960 4016.3038 20432.4433 14931.3523 242.6924 -202713.3523 2936.5169 103.2293 0.0000 52445.0388 -107605.7755 301.4024 -160050.8143 -107241.2059 300.1875 -34.9911 -11.1977 765593.2042 10.4363 11.6989 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 -392.083 -52.48 -42.8764 -78.096 -228.717 13.9873 73.1826 74.445 -712.519 GPRESSURE: 114000 -394.581 -36.2707 -84.7844 -156.694 -228.385 -42.2505 76.6264 85.6414 -642.528 PRESSAVG: 114000 24.9409 1.72599 -98.7744 -36.1312 -22.9446 -6.83401 39.6866 59.9585 -3.15615 GPRESSAVG: 114000 29.1845 11.5062 -100.498 -50.76 -22.8757 -16.4631 39.8493 75.7936 -7.9242 TIMING: 114000 CPU: 359.643, 0.0046164/step Wall: 359.643, 0.0046164/step, 0.49498 hours remaining, 234.972656 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: 114000 4001.2208 20674.5807 14838.6499 243.4629 -202410.1230 2473.0767 112.8886 0.0000 52316.0713 -107750.1721 300.6612 -160066.2435 -107388.9547 300.3068 -444.4397 -421.8314 767850.5698 -0.3866 -0.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 PRESSURE: 114040 -252.37 73.8298 -13.919 30.1797 -267.211 25.7528 87.8278 81.8338 599.534 GPRESSURE: 114040 -152.27 125.532 3.91378 128.753 -213.414 60.8845 127.2 85.8582 541.315 PRESSAVG: 114040 -86.8474 21.1685 -30.4519 -13.2904 33.8388 -85.6003 76.8331 -9.06434 -43.7179 GPRESSAVG: 114040 -86.4728 27.19 -35.1068 -4.22223 37.4096 -74.6622 91.1333 -17.3797 -46.3254 TIMING: 114040 CPU: 359.77, 0.00318386/step Wall: 359.77, 0.00318386/step, 0.341345 hours remaining, 234.972656 MB of memory in use. ENERGY: 114040 3944.1529 20549.2889 14867.2374 267.7352 -202675.8217 2981.8328 112.7302 0.0000 52075.1494 -107877.6950 299.2766 -159952.8443 -107514.4206 299.6274 26.6511 58.5440 766619.8421 -32.2422 -31.7962 PRESSURE: 114080 156.526 -3.51554 47.4418 -1.83715 139.404 87.2556 131.531 55.8473 199.827 GPRESSURE: 114080 162.217 -130.506 62.7499 -21.0683 165.016 80.6758 220.212 62.6041 242.349 PRESSAVG: 114080 52.0293 35.1926 27.9723 19.7327 -139.546 115.907 124.83 115.594 57.1867 GPRESSAVG: 114080 46.8343 27.7799 26.6221 17.435 -134.795 110.964 117.74 120.194 57.8559 TIMING: 114080 CPU: 359.893, 0.00307787/step Wall: 359.893, 0.00307787/step, 0.329947 hours remaining, 234.972656 MB of memory in use. ENERGY: 114080 3905.7833 20684.0201 14875.4290 254.3119 -202840.5173 2942.3310 108.3606 0.0000 52089.2010 -107981.0803 299.3574 -160070.2812 -107626.8492 299.5833 165.2522 189.8609 766738.5359 -10.1099 -10.0348 PRESSURE: 114120 -218.455 -158.6 3.59973 -174.354 -143.631 49.3564 63.2877 27.0007 383.837 GPRESSURE: 114120 -128.483 -175.082 -19.2 -151.965 -136.632 51.7145 -54.1997 74.3758 341.147 PRESSAVG: 114120 -84.6628 -36.2468 -16.512 -42.5685 -0.512256 -2.69779 53.4559 -29.9049 -28.2149 GPRESSAVG: 114120 -79.0873 -39.9404 -20.1671 -36.9009 -7.76396 -2.15466 53.6627 -37.035 -27.1898 TIMING: 114120 CPU: 360.018, 0.00310492/step Wall: 360.018, 0.00310491/step, 0.332812 hours remaining, 234.972656 MB of memory in use. ENERGY: 114120 4014.8333 20404.5042 14895.7418 241.6704 -202476.5363 2832.7520 109.0572 0.0000 52059.5982 -107918.3791 299.1872 -159977.9773 -107554.4559 299.3620 7.2504 25.3438 766411.7178 -37.7967 -38.0137 PRESSURE: 114160 -134.851 -75.9815 111.81 -94.34 57.6462 344.664 73.1957 313.346 -159.75 GPRESSURE: 114160 -148.339 -7.78023 175.33 -62.9013 104.698 317.275 -13.5716 358.631 -110.695 PRESSAVG: 114160 -62.7005 -59.6303 -1.85713 -77.3485 16.2557 97.3683 1.76065 79.1781 -6.12465 GPRESSAVG: 114160 -64.1419 -55.5028 8.35769 -87.365 12.6449 97.4298 -1.22396 80.157 0.277262 TIMING: 114160 CPU: 360.142, 0.00310657/step Wall: 360.142, 0.00310657/step, 0.332955 hours remaining, 234.972656 MB of memory in use. ENERGY: 114160 3952.3484 20525.8127 14873.4805 248.3743 -202364.8507 2820.4015 113.8774 0.0000 52000.8357 -107829.7201 298.8495 -159830.5558 -107472.4541 298.6454 -78.9851 -51.4452 767893.4619 -17.5232 -17.0732 PRESSURE: 114200 -280.724 68.8005 -141.196 32.3744 -349.483 78.0971 -162.907 53.544 169.343 GPRESSURE: 114200 -261.382 6.78629 -154.864 22.7438 -332.827 170.584 -48.6161 -11.9982 196.599 PRESSAVG: 114200 82.9438 -70.4723 25.7959 -97.4699 -4.10547 70.0421 -7.10871 46.2426 -38.2913 GPRESSAVG: 114200 79.9293 -73.5706 19.0811 -92.4501 0.984785 69.2699 -8.86499 44.4142 -42.3075 TIMING: 114200 CPU: 360.266, 0.00310703/step Wall: 360.266, 0.00310703/step, 0.33297 hours remaining, 234.972656 MB of memory in use. ENERGY: 114200 4042.2938 20538.5128 14894.3289 246.7875 -202752.3931 2874.7334 110.7952 0.0000 52091.2306 -107953.7110 299.3690 -160044.9416 -107577.5418 299.3137 -153.6216 -132.5366 766911.8331 13.5157 12.8689 PRESSURE: 114240 -223.316 -97.0276 294.169 -125.412 20.0788 -21.4987 293.093 -72.0832 -349.239 GPRESSURE: 114240 -265.206 -52.6406 279.24 -172.502 115.181 7.27769 368.283 -65.9572 -311.515 PRESSAVG: 114240 13.0752 -14.8157 6.83546 -47.9397 10.397 28.0041 -1.30107 -6.98952 88.4503 GPRESSAVG: 114240 17.9702 -15.243 9.91844 -54.9809 6.68653 30.9809 5.07093 -6.19011 88.2951 TIMING: 114240 CPU: 360.39, 0.00308885/step Wall: 360.39, 0.00308884/step, 0.330987 hours remaining, 234.972656 MB of memory in use. ENERGY: 114240 4023.3746 20342.5129 14809.0517 237.4021 -202557.7101 2711.2682 119.5906 0.0000 52342.8749 -107971.6353 300.8152 -160314.5102 -107593.6009 299.8296 -184.1588 -153.8469 766144.1323 37.3075 37.6506 PRESSURE: 114280 -23.277 -131.242 -36.2428 -109.912 -186.538 195.307 -2.85646 47.364 -444.253 GPRESSURE: 114280 -22.9722 -81.1141 2.35202 -73.4663 -116.807 80.649 45.805 55.9055 -445.148 PRESSAVG: 114280 69.0269 -13.1068 84.5703 -18.6545 -29.3718 91.6392 93.101 -11.0947 6.4119 GPRESSAVG: 114280 63.4831 -13.7063 87.0261 -11.5303 -20.0059 88.6968 86.2823 -8.84904 1.66562 TIMING: 114280 CPU: 360.514, 0.00309776/step Wall: 360.514, 0.00309777/step, 0.331908 hours remaining, 234.972656 MB of memory in use. ENERGY: 114280 3912.0780 20335.9941 14918.3521 246.8571 -202643.4155 2923.3759 123.2900 0.0000 52107.2875 -108076.1808 299.4613 -160183.4683 -107707.5347 298.9681 -218.0228 -194.9758 765560.1442 15.3557 15.0476 PRESSURE: 114320 -83.4211 181.649 -31.0064 198.787 286.416 67.0994 -12.071 -45.7546 -214.492 GPRESSURE: 114320 -84.6457 37.8634 -30.5686 313.121 319.5 32.1593 -91.8282 82.8331 -163.422 PRESSAVG: 114320 -33.0452 -64.2874 -23.2712 -40.4129 35.5265 96.3306 9.08813 -52.3637 3.63124 GPRESSAVG: 114320 -34.5071 -63.2734 -35.7451 -35.9658 30.217 94.2496 14.3281 -49.9676 10.2923 TIMING: 114320 CPU: 360.637, 0.00309714/step Wall: 360.637, 0.00309714/step, 0.331807 hours remaining, 234.972656 MB of memory in use. ENERGY: 114320 3978.4403 20644.8876 14874.6443 259.2068 -202936.3641 3025.2344 119.1355 0.0000 52030.6324 -108004.1829 299.0208 -160034.8153 -107650.6828 299.0504 -3.8326 23.8107 764901.7926 2.0375 2.0007 PRESSURE: 114360 -77.2819 235.432 -35.0902 237.435 -75.229 119.134 -4.64375 81.8163 59.7355 GPRESSURE: 114360 -0.941099 236.006 -42.4376 170.003 -81.8043 47.2452 -133.812 67.6271 53.1156 PRESSAVG: 114360 -28.5464 117.208 -90.8979 120.795 57.7292 37.023 -65.6164 -39.1913 -3.71777 GPRESSAVG: 114360 -28.0563 112.113 -86.2027 125.21 60.7535 39.0314 -65.8361 -42.6873 -7.01629 TIMING: 114360 CPU: 360.762, 0.00310713/step Wall: 360.762, 0.00310712/step, 0.332842 hours remaining, 234.972656 MB of memory in use. ENERGY: 114360 4058.1115 20598.4960 14896.6741 243.1709 -203095.9786 3036.1166 128.9189 0.0000 52084.4553 -108050.0353 299.3301 -160134.4905 -107689.9487 299.9467 -30.9251 -9.8766 766759.6163 8.4883 8.5603 PRESSURE: 114400 169.36 -116.383 -50.8256 -130.346 -186.519 -219.46 -16.5316 -208.568 -222.941 GPRESSURE: 114400 100.257 -117.197 -68.3109 -25.9638 -120.072 -229.071 -13.0254 -191.399 -145.245 PRESSAVG: 114400 37.2227 33.1177 -125.458 26.3405 -92.2115 -0.146492 -87.7236 -9.00415 9.10848 GPRESSAVG: 114400 35.4162 43.1719 -117.223 17.3436 -95.0676 5.58883 -87.4923 -16.5509 14.3051 TIMING: 114400 CPU: 360.887, 0.00312661/step Wall: 360.887, 0.00312662/step, 0.334895 hours remaining, 234.972656 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: 114400 3982.4412 20602.0827 14872.6494 275.3318 -202745.8467 2748.9659 117.2945 0.0000 52039.1675 -108107.9137 299.0698 -160147.0812 -107736.5512 299.1269 -80.0333 -55.0199 766382.4106 -15.2934 -15.1154 PRESSURE: 114440 121.202 158.187 -5.54625 184.251 497.383 26.4204 -4.14995 59.6164 10.1137 GPRESSURE: 114440 179.29 55.3087 108.827 216.138 491.343 62.0626 -87.9405 -42.7605 35.2467 PRESSAVG: 114440 -97.6028 24.1265 65.5354 29.6624 18.9809 -61.5973 83.2113 -33.1811 10.8827 GPRESSAVG: 114440 -97.3883 12.011 62.4633 25.3093 22.3646 -63.6354 87.1095 -22.0837 7.7377 TIMING: 114440 CPU: 361.011, 0.00309911/step Wall: 361.011, 0.00309911/step, 0.331915 hours remaining, 234.976562 MB of memory in use. ENERGY: 114440 3897.2514 20646.2572 14922.1299 248.1069 -202947.9725 3025.4735 106.6468 0.0000 52028.2941 -108073.8129 299.0073 -160102.1070 -107707.7826 299.0774 209.5663 235.2930 766668.6018 -22.5797 -22.4287 PRESSURE: 114480 58.7277 102.559 122.953 97.5735 -223.596 91.3527 39.8795 163.304 101.215 GPRESSURE: 114480 -14.6831 116.057 65.8795 38.4574 -136.823 141.096 -133.275 101.868 177.658 PRESSAVG: 114480 -126.2 1.77499 -15.6195 16.633 51.6754 39.5595 -48.9706 80.7819 -3.81316 GPRESSAVG: 114480 -121.438 10.839 -17.0596 28.4893 47.7321 27.8493 -57.5278 74.3501 -4.88472 TIMING: 114480 CPU: 361.134, 0.00308962/step Wall: 361.134, 0.00308962/step, 0.330863 hours remaining, 234.976562 MB of memory in use. ENERGY: 114480 4030.8000 20566.5399 14792.0341 254.8554 -202744.3700 2852.7060 121.3783 0.0000 52169.5274 -107956.5289 299.8190 -160126.0562 -107602.4840 299.4805 -21.2177 8.7173 767071.1251 -26.1128 -26.1969 PRESSURE: 114520 -169.311 17.8027 128.809 15.1854 415.919 -129.677 -28.464 29.9578 101.255 GPRESSURE: 114520 -119.639 32.4315 196.691 -7.33805 464.49 -65.5144 23.0517 48.9724 63.03 PRESSAVG: 114520 -71.1785 -0.0619831 68.1901 -12.5718 80.4029 -40.7084 -65.5434 72.1018 -67.9238 GPRESSAVG: 114520 -73.3905 -2.59184 68.5496 -25.0941 80.5193 -32.265 -64.6608 76.3228 -65.1527 TIMING: 114520 CPU: 361.258, 0.00309525/step Wall: 361.258, 0.00309525/step, 0.331432 hours remaining, 234.976562 MB of memory in use. ENERGY: 114520 3989.2776 20571.5146 14857.3417 243.7837 -202780.5752 2822.3107 115.2907 0.0000 52158.8107 -108022.2454 299.7574 -160181.0561 -107652.3770 299.5157 115.9545 135.9605 766695.7578 -19.5665 -19.3413 PRESSURE: 114560 -417.872 -127.195 -77.0821 -112.518 -65.1853 -67.3362 -189.625 94.2191 -238.07 GPRESSURE: 114560 -361.901 -58.2409 -118.412 39.4445 -38.7909 -103.238 -66.3543 -60.798 -228.632 PRESSAVG: 114560 -49.5033 71.9728 183.827 84.4683 109.26 -96.1255 45.702 79.7386 22.4536 GPRESSAVG: 114560 -48.5255 78.0247 192.231 96.3301 113.073 -98.1997 39.3318 79.7469 18.0038 TIMING: 114560 CPU: 361.384, 0.00313632/step Wall: 361.384, 0.00313632/step, 0.335795 hours remaining, 234.976562 MB of memory in use. ENERGY: 114560 3946.1685 20578.2040 14852.1720 250.8409 -202868.2630 2893.9324 117.7620 0.0000 52113.5361 -108115.6470 299.4972 -160229.1831 -107743.7203 299.2620 -240.3757 -209.7746 767414.2845 27.4033 27.5172 PRESSURE: 114600 242.215 -53.1737 21.6817 -89.7316 61.4397 -107.274 -24.5226 -128.217 253.07 GPRESSURE: 114600 263.384 -32.3973 -26.7017 -170.887 57.0413 -127.013 19.3493 -205.742 314.415 PRESSAVG: 114600 -54.7806 48.1603 -69.8487 42.5333 99.1219 -202.834 -147.043 -131.15 64.1099 GPRESSAVG: 114600 -56.7133 40.5343 -86.8214 41.0919 95.4574 -204.557 -134.424 -125.055 70.3184 TIMING: 114600 CPU: 361.509, 0.00312539/step Wall: 361.509, 0.00312539/step, 0.33459 hours remaining, 234.976562 MB of memory in use. ENERGY: 114600 3888.3667 20529.3363 14843.2713 257.5767 -203501.4181 3472.2361 120.8030 0.0000 52226.3256 -108163.5024 300.1454 -160389.8280 -107805.0941 299.6807 185.5748 211.6135 766042.0941 36.1504 36.3542 PRESSURE: 114640 -32.7472 236.416 -328.027 160.956 73.2011 -96.0375 -292.23 -220.897 -386.508 GPRESSURE: 114640 -69.3826 352.496 -288.939 172.431 116.715 -95.5724 -188.814 -141.722 -305.969 PRESSAVG: 114640 37.8033 113.77 67.7252 52.9457 106.202 101.791 58.1818 19.0923 -31.8457 GPRESSAVG: 114640 44.7618 109.125 80.0811 58.8546 107.986 106.232 48.0966 10.8711 -42.6781 TIMING: 114640 CPU: 361.633, 0.00310803/step Wall: 361.633, 0.00310803/step, 0.332697 hours remaining, 234.976562 MB of memory in use. ENERGY: 114640 4008.5582 20521.4375 14896.0100 247.2370 -202929.6226 2952.6931 122.0410 0.0000 52012.5108 -108169.1350 298.9166 -160181.6458 -107793.6387 299.6974 -115.3512 -86.2122 767685.8420 37.3864 36.6898 PRESSURE: 114680 -396.951 105.722 268.73 62.5617 -44.504 223.732 303.266 92.6342 -358.173 GPRESSURE: 114680 -381.004 52.661 330.332 50.8719 15.4275 182.55 342.574 68.6597 -359.485 PRESSAVG: 114680 51.7354 56.6865 5.3442 -7.4983 -3.10865 94.3187 49.7142 -45.4509 -22.3257 GPRESSAVG: 114680 47.129 62.8063 4.24257 -15.513 -9.94792 91.793 45.7463 -50.9727 -9.49218 TIMING: 114680 CPU: 361.757, 0.00310945/step Wall: 361.757, 0.00310945/step, 0.332815 hours remaining, 234.976562 MB of memory in use. ENERGY: 114680 4006.2187 20501.9099 14844.3305 232.7502 -202903.5390 2852.1219 121.7558 0.0000 52276.0216 -108068.4306 300.4310 -160344.4522 -107701.5436 298.6216 -266.5428 -241.6872 766717.0512 8.7670 9.2296 PRESSURE: 114720 -169.409 216.218 -57.7142 191.659 211.215 203.612 -52.4581 206.511 -654.447 GPRESSURE: 114720 -55.1762 130.319 -178.478 79.2702 157.033 277.851 61.6484 229.343 -638.209 PRESSAVG: 114720 -48.5908 11.9449 -58.4733 -18.0783 -30.3776 70.6669 -47.4312 6.99764 0.381175 GPRESSAVG: 114720 -49.2558 9.1404 -71.0642 -16.3847 -24.5486 82.5099 -30.5131 18.1488 -4.88716 TIMING: 114720 CPU: 361.882, 0.00311315/step Wall: 361.882, 0.00311315/step, 0.333177 hours remaining, 234.976562 MB of memory in use. ENERGY: 114720 4060.0591 20560.3129 14864.8128 258.9643 -202835.0361 2913.1810 113.6009 0.0000 52052.1526 -108011.9524 299.1444 -160064.1050 -107659.2192 299.9186 -204.2136 -178.7839 766923.1586 -26.1957 -26.2305 PRESSURE: 114760 -290.301 -185.963 -63.0839 -160.917 -339.377 -5.91018 -112.957 64.8108 169.624 GPRESSURE: 114760 -212.079 -105.259 -88.925 -129.257 -270.699 -45.2127 -83.1165 -55.2048 86.0101 PRESSAVG: 114760 -121.453 36.1325 50.0621 35.0002 35.2602 -114.21 33.0281 -75.6513 -59.8747 GPRESSAVG: 114760 -123.966 34.837 62.4552 32.7427 39.1699 -121.04 33.7621 -82.3594 -60.5685 TIMING: 114760 CPU: 362.006, 0.00309259/step Wall: 362.006, 0.00309259/step, 0.330942 hours remaining, 234.976562 MB of memory in use. ENERGY: 114760 4033.3577 20563.9020 14884.9046 242.7105 -202714.3139 2770.0285 117.9674 0.0000 52113.1797 -107988.2635 299.4952 -160101.4432 -107620.5007 299.3629 -153.3514 -132.2558 766802.2776 -48.6890 -48.4549 PRESSURE: 114800 282.511 1.7204 188.31 22.7105 -2.64595 46.5691 92.3063 130.573 8.79084 GPRESSURE: 114800 333.993 -12.3201 257.796 -14.3702 25.2322 121.923 86.7005 30.8498 17.5282 PRESSAVG: 114800 39.1601 -101.125 120.584 -74.63 47.3294 50.4 38.0999 133.258 -18.6115 GPRESSAVG: 114800 38.8881 -92.5684 127.454 -75.0508 47.1494 49.6175 18.2051 125.746 -17.1268 TIMING: 114800 CPU: 362.129, 0.00308356/step Wall: 362.129, 0.00308356/step, 0.329941 hours remaining, 234.976562 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: 114800 3991.9953 20619.0865 14974.0906 232.9592 -202703.2041 2945.5342 104.3424 0.0000 51798.7425 -108036.4534 297.6881 -159835.1959 -107671.7070 299.1716 96.2186 125.5845 764816.9516 22.6260 22.9702 PRESSURE: 114840 200.166 -95.2833 376.897 -108.265 -92.3642 -169.352 285.721 -159.102 427.456 GPRESSURE: 114840 239.331 -93.5795 332.074 -77.2296 -54.6397 -224.245 116.861 -91.2475 423.799 PRESSAVG: 114840 88.4514 -32.7604 114.716 -28.1018 -87.5233 -163.108 23.862 -109.74 20.2667 GPRESSAVG: 114840 91.2284 -29.8188 105.685 -33.562 -91.1617 -169.094 40.4668 -96.3506 21.4386 TIMING: 114840 CPU: 362.253, 0.0030901/step Wall: 362.253, 0.0030901/step, 0.330606 hours remaining, 234.976562 MB of memory in use. ENERGY: 114840 3939.2672 20537.7985 14923.1997 257.7798 -202726.1307 2840.9572 111.4912 0.0000 52023.0754 -108092.5615 298.9773 -160115.6370 -107720.6219 298.6964 178.4193 202.8301 766180.6231 7.0649 7.1684 PRESSURE: 114880 57.8781 -45.8141 -155.227 -50.4447 222.295 76.9154 -177.743 17.299 173.628 GPRESSURE: 114880 57.5084 54.3731 -287.269 -91.5545 327.03 114.247 26.4132 -40.8173 140.346 PRESSAVG: 114880 -6.18376 -24.7581 65.0072 -35.068 136.784 0.0304487 13.7242 -34.0811 50.2705 GPRESSAVG: 114880 -10.4746 -26.0179 64.455 -41.1488 141.615 2.97592 16.2518 -51.7852 49.5674 TIMING: 114880 CPU: 362.375, 0.00307284/step Wall: 362.375, 0.00307284/step, 0.328726 hours remaining, 234.976562 MB of memory in use. ENERGY: 114880 3961.6533 20498.5567 14833.4931 256.4446 -202946.0223 2849.2610 114.9598 0.0000 52318.4159 -108113.2378 300.6747 -160431.6537 -107748.1777 299.5752 151.2672 174.9617 765296.0341 60.2902 60.2359 PRESSURE: 114920 -151.172 -87.5393 -8.58512 -119.504 113.16 -39.8784 59.7824 -150.074 -242.372 GPRESSURE: 114920 -30.527 -48.6608 13.8774 -49.8586 51.6761 -17.108 -108.381 -163.556 -232.437 PRESSAVG: 114920 52.9246 49.7325 38.1293 35.9095 -84.9613 -34.9986 62.9538 -134.488 -56.4436 GPRESSAVG: 114920 61.5864 48.2103 48.7631 37.6039 -94.0949 -26.1166 43.1073 -121.811 -56.996 TIMING: 114920 CPU: 362.499, 0.0030968/step Wall: 362.499, 0.0030968/step, 0.331255 hours remaining, 234.976562 MB of memory in use. ENERGY: 114920 4030.1968 20471.7853 14937.9724 255.3542 -202640.6305 2795.4216 122.2732 0.0000 51956.1044 -108071.5227 298.5924 -160027.6271 -107715.8114 299.3960 -93.4616 -70.4293 765950.8017 -29.4934 -29.8349 PRESSURE: 114960 -312.62 22.0443 -180.341 -37.469 -328.013 20.0222 -150.808 -44.4652 -141.053 GPRESSURE: 114960 -287.708 17.3753 -167.429 -135.312 -255.076 27.7823 -83.9008 46.7064 -152.127 PRESSAVG: 114960 -1.05819 85.1525 -32.8138 34.0899 139.769 -68.564 16.8568 -156.875 -0.919679 GPRESSAVG: 114960 -8.07326 90.0791 -39.4214 37.4438 141.88 -82.0023 35.3918 -160.932 2.63397 TIMING: 114960 CPU: 362.624, 0.0031122/step Wall: 362.624, 0.0031122/step, 0.332867 hours remaining, 234.976562 MB of memory in use. ENERGY: 114960 3998.1467 20701.1584 14917.2947 232.7653 -202952.9187 2904.1711 120.6011 0.0000 52114.8131 -107963.9683 299.5045 -160078.7814 -107595.8145 299.5430 -260.5619 -231.6369 767161.4433 45.9303 45.4802 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: 115000 -277.308 -82.0449 -176.448 -125.008 -206.276 123.173 -110.608 98.9596 -541.178 GPRESSURE: 115000 -270.735 -120.574 -173.255 -158.11 -211.167 71.2108 -65.9547 89.5969 -460.347 PRESSAVG: 115000 -94.3431 57.9222 -62.8816 8.48233 74.7339 -3.61084 -17.571 -53.7121 14.3051 GPRESSAVG: 115000 -93.9737 53.2362 -68.0834 3.06583 76.6339 3.0846 -25.2706 -48.0122 11.246 TIMING: 115000 CPU: 362.789, 0.00412334/step Wall: 362.789, 0.00412334/step, 0.440969 hours remaining, 234.976562 MB of memory in use. ENERGY: 115000 4126.0983 20555.2702 14854.8506 254.4103 -202642.6112 2875.2650 116.2429 0.0000 51895.3632 -107965.1106 298.2434 -159860.4738 -107612.7632 299.2102 -341.5876 -314.0833 767921.7338 -1.7680 -2.0313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 PRESSURE: 115040 7.7559 -155.532 -262.726 -149.288 121.753 -83.1784 -183.564 1.08036 458.612 GPRESSURE: 115040 29.1828 -173.102 -225.186 -70.4389 169.816 -105.578 -22.8967 -19.7685 469.794 PRESSAVG: 115040 104.665 -28.1294 -21.3831 -49.5295 -59.875 29.8048 57.8332 58.9852 12.8087 GPRESSAVG: 115040 106.742 -30.8704 -19.4618 -41.4128 -60.5648 28.9322 64.1565 65.4403 12.3462 TIMING: 115040 CPU: 362.916, 0.00319125/step Wall: 362.916, 0.00319125/step, 0.341251 hours remaining, 234.976562 MB of memory in use. ENERGY: 115040 3903.0554 20644.8844 14924.5001 243.8875 -202726.8321 3030.4116 104.0059 0.0000 51870.4852 -108005.6020 298.1004 -159876.0873 -107646.6689 298.9436 196.0402 222.9310 766354.1651 19.1996 19.5079 PRESSURE: 115080 190.207 -160.482 107.566 -115.144 207.274 -337.593 77.4091 -203.289 -99.8621 GPRESSURE: 115080 271.044 -211.97 185.98 -115.803 156.3 -331.444 -95.4978 -231.802 -46.1242 PRESSAVG: 115080 133.107 -115.519 -20.9148 -84.191 -30.8741 -126.684 3.39447 -11.0631 31.4069 GPRESSAVG: 115080 137.301 -118.979 -14.3508 -93.5192 -37.5594 -126.915 -1.60561 -9.99298 33.9154 TIMING: 115080 CPU: 363.04, 0.00310002/step Wall: 363.04, 0.00310002/step, 0.331461 hours remaining, 234.976562 MB of memory in use. ENERGY: 115080 4033.4984 20534.1315 14944.4893 262.2111 -203019.5262 3211.3333 113.3694 0.0000 52002.5907 -107917.9025 298.8596 -159920.4932 -107555.3331 299.2451 99.2063 127.0735 766627.0152 44.5467 44.5524 PRESSURE: 115120 -136.551 102.253 95.639 150.092 -247.737 -46.4903 29.8786 93.7346 -180.282 GPRESSURE: 115120 -87.4703 78.7126 33.6899 192.296 -206.442 -34.6332 183.283 12.2902 -185.574 PRESSAVG: 115120 7.41132 -33.8448 55.3808 19.3667 -21.5898 -16.1016 -3.49785 131.446 5.52531 GPRESSAVG: 115120 4.34891 -34.9751 45.4046 36.5511 -14.9907 -12.1452 -1.14542 115.022 1.59481 TIMING: 115120 CPU: 363.165, 0.00310791/step Wall: 363.165, 0.00310791/step, 0.33227 hours remaining, 234.953125 MB of memory in use. ENERGY: 115120 4001.9779 20615.2746 14780.2227 239.2085 -203198.5215 3231.3311 116.6633 0.0000 52251.3944 -107962.4491 300.2895 -160213.8435 -107594.9748 299.7437 -188.1904 -159.8289 767036.1338 -2.8844 -3.0157 PRESSURE: 115160 141.19 37.0977 -58.6509 101.743 -264.925 74.9146 -49.2983 112.361 -630.075 GPRESSURE: 115160 76.6164 37.8144 -32.0679 -12.0491 -244.378 115.281 2.46481 105.629 -495.677 PRESSAVG: 115160 -32.617 -43.2793 74.4553 3.86373 58.5083 31.5683 47.0763 112.58 67.697 GPRESSAVG: 115160 -35.7032 -38.019 72.9686 3.22806 58.4129 30.0063 49.3514 123.337 71.3365 TIMING: 115160 CPU: 363.288, 0.00308096/step Wall: 363.288, 0.00308096/step, 0.329355 hours remaining, 234.953125 MB of memory in use. ENERGY: 115160 3955.7524 20487.4788 14836.0545 257.2075 -203004.0904 3013.7766 120.4919 0.0000 52391.9236 -107941.4049 301.0971 -160333.3285 -107570.5562 300.3479 -251.2701 -221.1460 766476.5328 31.1961 31.3487 PRESSURE: 115200 -207.22 51.4751 60.0441 108.059 12.7757 -143.565 192.547 -224.654 -349.698 GPRESSURE: 115200 -166.567 -10.6487 -59.7225 173.14 30.7392 -121.076 134.964 -80.0044 -326.465 PRESSAVG: 115200 -157.422 37.3224 -82.761 107.751 54.2734 86.9423 -8.05116 65.6597 41.3341 GPRESSAVG: 115200 -156.6 38.4797 -89.981 107.409 56.1825 92.3959 -3.35986 59.9231 38.0081 TIMING: 115200 CPU: 363.412, 0.00310284/step Wall: 363.412, 0.00310284/step, 0.331659 hours remaining, 234.953125 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: 115200 4017.7147 20603.3847 14900.4764 242.8051 -202754.3479 2862.2282 123.0387 0.0000 52034.8293 -107969.8709 299.0449 -160004.7002 -107618.4512 300.1541 -181.3808 -154.0978 766755.0270 -20.6048 -20.8032 PRESSURE: 115240 166.914 -11.6945 -140.714 10.0001 -67.0986 183.963 -45.5483 31.5643 173.86 GPRESSURE: 115240 242.399 -11.1077 -147.15 4.67258 -72.7247 144.822 -127.005 -45.6975 166.844 PRESSAVG: 115240 39.9316 -52.7331 -181.094 -17.7897 -19.7245 71.4385 -53.0343 -58.7497 -44.3506 GPRESSAVG: 115240 45.5421 -50.1681 -165.408 -21.714 -20.8715 67.9662 -67.361 -50.2444 -47.8945 TIMING: 115240 CPU: 363.535, 0.00307019/step Wall: 363.535, 0.00307019/step, 0.328135 hours remaining, 234.953125 MB of memory in use. ENERGY: 115240 3979.8657 20577.7214 14934.6716 255.0912 -202708.2235 2860.7299 113.1534 0.0000 51995.9892 -107991.0012 298.8217 -159986.9903 -107630.8226 299.8016 91.2254 112.1728 766297.5519 -8.0478 -7.7413 PRESSURE: 115280 232.066 178.561 133.728 146.259 108.382 -83.1382 146.575 -207.012 145.292 GPRESSURE: 115280 252.802 137.286 197.043 208.238 116.837 -92.6073 188.306 -218.784 192.628 PRESSAVG: 115280 39.57 35.3479 -61.0945 35.5717 54.55 118.641 -21.0205 -12.3903 50.8911 GPRESSAVG: 115280 38.9029 33.3151 -69.3458 35.0605 51.7878 107.424 -11.8918 -22.0052 53.9361 TIMING: 115280 CPU: 363.658, 0.00307714/step Wall: 363.658, 0.00307714/step, 0.328844 hours remaining, 234.953125 MB of memory in use. ENERGY: 115280 3908.9237 20487.3309 14875.6254 227.7573 -202804.8985 2929.3806 111.8860 0.0000 52177.7620 -108086.2327 299.8663 -160263.9947 -107720.5908 298.8230 161.9135 187.4222 765680.2089 48.3370 48.2089 PRESSURE: 115320 244.856 35.9416 48.637 -55.1486 -168.461 75.6481 23.2897 -17.9246 -127.792 GPRESSURE: 115320 210.522 28.4628 65.1089 -32.3153 -110.465 60.2596 91.2123 97.4992 -63.6926 PRESSAVG: 115320 62.9269 11.8466 51.8276 -54.379 -70.5785 54.9141 53.4488 -60.424 -69.1528 GPRESSAVG: 115320 56.4391 5.4039 59.9966 -55.3273 -70.91 64.8479 50.0617 -58.8127 -61.14 TIMING: 115320 CPU: 363.781, 0.00308854/step Wall: 363.781, 0.00308854/step, 0.330028 hours remaining, 234.953125 MB of memory in use. ENERGY: 115320 3946.4172 20318.1044 14857.3885 228.5268 -202461.4036 2707.4645 122.0507 0.0000 52123.3207 -108158.1308 299.5534 -160281.4515 -107791.3492 298.5721 -17.1327 12.1213 766360.7314 -25.6015 -25.2036 PRESSURE: 115360 -187.107 -22.39 60.3928 -126.935 -38.671 -12.8893 46.0532 -33.8491 -39.8051 GPRESSURE: 115360 -52.3792 -41.588 82.362 -33.6863 -104.535 -93.4182 34.5612 111.618 -26.6102 PRESSAVG: 115360 -70.4265 -63.8694 83.5574 -168.117 21.5598 -3.19419 54.1482 -64.0958 -33.6242 GPRESSAVG: 115360 -60.8239 -60.5235 87.0178 -164.107 17.2154 -10.7657 42.8028 -58.4349 -37.7511 TIMING: 115360 CPU: 363.905, 0.00307687/step Wall: 363.905, 0.00307687/step, 0.328746 hours remaining, 234.980469 MB of memory in use. ENERGY: 115360 3943.3661 20436.7208 14897.8949 247.9349 -202560.9373 2859.5117 110.0116 0.0000 51980.3407 -108085.1566 298.7317 -160065.4974 -107732.8435 299.1056 -88.5277 -61.1747 766936.9834 -27.4970 -27.1199 PRESSURE: 115400 123.194 -132.803 107.652 -205.821 -98.9816 -5.31572 98.2021 30.8806 -6.64392 GPRESSURE: 115400 151.692 -101.062 146.724 -201.827 -52.4918 15.6445 21.1408 -68.4022 -14.9937 PRESSAVG: 115400 -28.1165 -16.694 -6.16595 -113.267 -40.7811 -49.5042 -6.95087 -39.2951 20.1706 GPRESSAVG: 115400 -31.8213 -11.7298 -9.20478 -112.962 -35.9957 -44.0046 3.91011 -38.2609 18.711 TIMING: 115400 CPU: 364.028, 0.00308775/step Wall: 364.028, 0.00308775/step, 0.329875 hours remaining, 234.980469 MB of memory in use. ENERGY: 115400 4037.5900 20415.4482 14898.5962 234.3706 -202789.6850 3168.1118 116.4886 0.0000 51754.9260 -108164.1535 297.4363 -159919.0795 -107799.6614 298.4827 5.8561 28.0688 766610.7128 -16.2423 -16.3687 PRESSURE: 115440 301.606 -200.932 50.668 -135.848 44.5514 -93.2375 53.5671 -32.7186 162.443 GPRESSURE: 115440 366.59 -133.541 29.595 32.3228 122.151 -23.5593 -5.33504 -86.3674 126.344 PRESSAVG: 115440 -4.67686 -0.40738 111.98 -0.650474 4.80333 63.9141 113.167 116.245 37.3089 GPRESSAVG: 115440 -3.19855 -1.11465 110.053 -2.32921 5.25416 62.1777 102.428 112.71 37.5593 TIMING: 115440 CPU: 364.152, 0.00308787/step Wall: 364.152, 0.00308786/step, 0.329853 hours remaining, 234.980469 MB of memory in use. ENERGY: 115440 3975.7696 20550.0700 14809.1227 253.7227 -202927.8372 2954.5105 123.4248 0.0000 52084.0927 -108177.1241 299.3280 -160261.2168 -107823.1964 298.8990 169.5332 205.0284 765790.0348 12.4785 13.2050 PRESSURE: 115480 201.076 -112.32 43.576 -1.65777 -91.7662 -36.6832 20.2711 -2.85611 88.4309 GPRESSURE: 115480 227.012 -103.38 109.796 -47.9732 -58.4281 35.9644 -72.5728 -45.6419 123.73 PRESSAVG: 115480 -8.79681 -101.738 -39.5597 -7.36246 23.3362 100.387 -52.0273 134.818 -46.7011 GPRESSAVG: 115480 -9.17522 -101.99 -42.9999 -6.4591 22.4622 105.609 -45.7098 134.422 -46.4672 TIMING: 115480 CPU: 364.275, 0.00309392/step Wall: 364.275, 0.00309392/step, 0.330465 hours remaining, 234.980469 MB of memory in use. ENERGY: 115480 4015.4206 20239.5245 14900.0942 248.2651 -202887.3096 2940.5836 127.2858 0.0000 52115.6938 -108300.4421 299.5096 -160416.1359 -107933.0398 298.9348 65.9136 97.4383 766183.3345 -10.7205 -11.0601 PRESSURE: 115520 92.7242 -30.148 -206.496 40.0629 -221.836 295.247 -182.283 329.292 202.443 GPRESSURE: 115520 178.95 39.9416 -149.027 71.2393 -238.452 214.917 -87.5622 329.409 212.358 PRESSAVG: 115520 1.29988 -78.4684 61.0307 20.4983 8.5712 -44.8375 46.3633 6.37221 -25.3299 GPRESSAVG: 115520 0.521997 -86.063 64.103 25.3749 7.89106 -48.7782 47.4284 7.09566 -23.9314 TIMING: 115520 CPU: 364.399, 0.00307943/step Wall: 364.399, 0.00307943/step, 0.328883 hours remaining, 234.980469 MB of memory in use. ENERGY: 115520 4020.6506 20422.1039 14822.3889 250.5861 -202951.3576 3007.9037 121.7810 0.0000 52059.7853 -108246.1582 299.1883 -160305.9435 -107890.4335 298.7339 24.4435 50.9522 765876.5027 -5.1529 -5.1728 PRESSURE: 115560 -46.8196 39.3928 71.0926 41.7213 -42.2197 128.542 89.0902 106.174 -452.1 GPRESSURE: 115560 -132.264 -52.166 -23.9944 -140.286 -8.57229 129.236 36.9847 12.9511 -337.604 PRESSAVG: 115560 57.3912 -5.39347 -15.1003 22.5977 -14.4095 -24.6309 13.4409 -25.9045 -15.1363 GPRESSAVG: 115560 54.7491 7.78708 -16.618 19.1774 -10.3325 -27.8883 22.4464 -28.1816 -17.3251 TIMING: 115560 CPU: 364.522, 0.00308705/step Wall: 364.522, 0.00308705/step, 0.329663 hours remaining, 234.980469 MB of memory in use. ENERGY: 115560 3964.1660 20274.3392 14907.0535 233.4141 -202469.2320 2743.5483 111.0551 0.0000 51797.5244 -108438.1313 297.6811 -160235.6557 -108069.2049 298.0825 -180.3796 -159.4804 767779.0194 9.2818 9.0305 PRESSURE: 115600 -23.4413 237.175 -68.6263 163.171 -284.323 -13.2935 -36.9075 -39.89 -399.06 GPRESSURE: 115600 102.47 220.768 -17.9656 179.171 -304.133 -31.0534 -171.109 -157.46 -409.824 PRESSAVG: 115600 125.359 -23.9227 -7.55301 -52.7491 -126.134 -58.3258 26.0801 -83.6558 -59.7383 GPRESSAVG: 115600 124.918 -37.78 -7.88526 -54.3966 -121.8 -53.116 17.6642 -82.3438 -62.1881 TIMING: 115600 CPU: 364.647, 0.00312251/step Wall: 364.647, 0.00312251/step, 0.333415 hours remaining, 234.980469 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: 115600 3927.6312 20392.8664 14866.9432 260.9721 -202770.8387 2902.6831 107.8224 0.0000 51874.6185 -108437.3018 298.1241 -160311.9203 -108064.9836 297.7927 -235.6080 -203.8290 768799.7772 -20.1714 -19.6901 PRESSURE: 115640 -138.548 13.5906 19.2595 -85.5679 -128.914 7.3625 57.8747 -22.5048 -26.2344 GPRESSURE: 115640 -83.6654 -136.075 -50.9157 -13.2314 -156.077 20.2698 136.101 -37.1127 24.2419 PRESSAVG: 115640 32.4358 97.1618 6.63288 0.199665 68.2936 -52.5557 35.5225 -80.4181 -22.4206 GPRESSAVG: 115640 36.087 100.023 6.91806 5.5892 62.1305 -58.3041 40.9216 -80.529 -20.638 TIMING: 115640 CPU: 364.772, 0.00312819/step Wall: 364.772, 0.00312819/step, 0.333986 hours remaining, 234.980469 MB of memory in use. ENERGY: 115640 3984.0455 20413.7221 14901.9302 245.6390 -203016.2639 2955.9215 112.2173 0.0000 51917.7413 -108485.0470 298.3720 -160402.7883 -108118.9452 298.2209 -97.8985 -71.8334 766719.1506 26.1029 25.8598 PRESSURE: 115680 -53.367 -49.598 -37.0983 -147.987 176.709 149.798 -18.5751 157.582 38.3983 GPRESSURE: 115680 -6.03993 -73.8176 59.8899 -225.055 212.153 172.36 -27.2118 88.9964 46.2363 PRESSAVG: 115680 -89.7705 -4.59257 -50.3729 -101.298 70.2977 -101.554 -21.7602 -124.327 12.3732 GPRESSAVG: 115680 -99.5406 5.7426 -46.7723 -116.528 75.443 -84.5749 -33.094 -126.568 17.6678 TIMING: 115680 CPU: 364.896, 0.00308926/step Wall: 364.896, 0.00308926/step, 0.329796 hours remaining, 234.980469 MB of memory in use. ENERGY: 115680 3914.0473 20358.6483 14891.0285 243.9688 -202948.5190 3014.2027 112.0555 0.0000 51961.0390 -108453.5289 298.6208 -160414.5679 -108097.1098 297.7084 53.9135 84.1164 766655.3143 -2.3665 -2.1433 PRESSURE: 115720 -319.824 -44.2766 -73.2096 -129.412 226.113 -15.7646 -59.9569 19.4476 -464.821 GPRESSURE: 115720 -247.082 73.6452 -17.3598 -122.841 114.575 12.9863 -123.706 51.0352 -360.546 PRESSAVG: 115720 -4.99894 -63.0976 132.001 -157.439 110.603 -76.009 140.376 -53.3877 -21.9377 GPRESSAVG: 115720 3.99917 -62.0506 129.481 -155.332 104.86 -90.7994 144.243 -55.5248 -25.8253 TIMING: 115720 CPU: 365.02, 0.00310365/step Wall: 365.02, 0.00310365/step, 0.331297 hours remaining, 234.980469 MB of memory in use. ENERGY: 115720 3997.4667 20388.5254 14903.1727 244.6413 -202695.7009 2900.7556 115.9007 0.0000 51682.1833 -108463.0551 297.0182 -160145.2384 -108107.1365 298.3864 -186.1770 -164.3510 767111.3396 27.8888 27.6778 PRESSURE: 115760 154.334 -122.953 100.007 -218.834 44.7545 -178.02 94.5009 -121.81 130.768 GPRESSURE: 115760 149.279 15.8232 122.725 -106.955 147.276 -138.419 210.558 -68.5897 112.702 PRESSAVG: 115760 -36.4318 36.748 36.0145 -52.5592 113.924 -149.305 36.2637 -106.571 33.3008 GPRESSAVG: 115760 -45.9091 37.4643 39.4146 -40.7338 123.595 -153.956 40.7108 -99.4558 34.4372 TIMING: 115760 CPU: 365.144, 0.00311856/step Wall: 365.144, 0.00311856/step, 0.332854 hours remaining, 234.980469 MB of memory in use. ENERGY: 115760 3961.7955 20356.1018 14889.8374 254.2098 -202730.2783 2855.8233 115.3616 0.0000 51814.3593 -108482.7896 297.7778 -160297.1489 -108123.1777 297.8841 109.9522 136.4190 766170.6228 36.9312 37.3743 PRESSURE: 115800 105.916 -169.918 307.036 -218.127 237.734 232.909 379.801 316.667 508.174 GPRESSURE: 115800 202.455 -202.959 297.633 -213.98 169.192 291.221 289.068 181.307 573.004 PRESSAVG: 115800 -46.9151 -97.148 62.0952 -172.901 -14.2138 16.6323 94.6456 92.6374 5.81237 GPRESSAVG: 115800 -33.4007 -100.662 57.0035 -174.082 -26.0268 30.307 84.7716 87.6081 4.28814 TIMING: 115800 CPU: 365.269, 0.00311014/step Wall: 365.269, 0.00311014/step, 0.331921 hours remaining, 234.980469 MB of memory in use. ENERGY: 115800 3943.9470 20357.7453 14891.1012 249.9926 -202584.3454 2724.3392 110.1560 0.0000 51847.5501 -108459.5140 297.9686 -160307.0642 -108101.2035 297.9795 283.9415 314.8837 765500.3213 -18.4388 -18.3798 PRESSURE: 115840 187.669 61.56 88.9556 70.1026 93.7075 -219.88 217.395 -135.061 36.4385 GPRESSURE: 115840 122.072 33.6014 20.5133 34.0839 217.994 -228.281 158.064 -7.18885 72.0951 PRESSAVG: 115840 -182.724 -72.8364 23.3686 -91.3178 -8.46906 -153.077 127.678 -69.3909 16.0606 GPRESSAVG: 115840 -191.443 -79.3005 19.4636 -96.3083 -4.19047 -159.384 132.521 -70.9337 20.8287 TIMING: 115840 CPU: 365.393, 0.00309667/step Wall: 365.393, 0.00309667/step, 0.330449 hours remaining, 234.980469 MB of memory in use. ENERGY: 115840 3953.7426 20266.9164 14868.0482 240.4942 -202440.6761 2837.2545 116.3170 0.0000 51741.1833 -108416.7198 297.3573 -160157.9031 -108043.3426 297.7455 105.9383 137.3873 765362.1754 -58.3773 -58.2681 PRESSURE: 115880 -418.066 -252.696 25.7901 -216.807 -58.9131 -37.5482 90.264 32.8699 37.0536 GPRESSURE: 115880 -370.736 -301.742 6.98613 -23.1117 -82.2317 -13.2975 197.099 -36.9642 70.1244 PRESSAVG: 115880 47.9493 40.8446 -107.82 65.4374 9.04794 20.5727 -2.50478 99.7357 -19.127 GPRESSAVG: 115880 53.5774 54.9196 -109.82 55.7059 7.35687 26.9029 8.2835 97.461 -23.381 TIMING: 115880 CPU: 365.516, 0.00309125/step Wall: 365.516, 0.00309125/step, 0.329837 hours remaining, 234.980469 MB of memory in use. ENERGY: 115880 3912.5908 20498.1379 14911.0661 262.1645 -202594.5487 2750.7014 124.5611 0.0000 51746.0627 -108389.2642 297.3853 -160135.3269 -108025.9372 297.8080 -146.6417 -127.6144 766048.5915 12.6234 12.5177 PRESSURE: 115920 -28.484 105.299 20.0651 116.257 1.56209 -206.027 3.47265 -132.679 -385.652 GPRESSURE: 115920 -23.0046 82.1982 36.4407 37.1374 73.3286 -237.066 14.5572 -87.4701 -374.045 PRESSAVG: 115920 -66.6614 -111.445 30.6911 -85.1716 19.2717 -89.6109 57.8618 -13.1832 -7.12556 GPRESSAVG: 115920 -68.6741 -122.774 37.1402 -75.3144 21.3331 -100.712 46.9286 -17.8875 -5.28044 TIMING: 115920 CPU: 365.64, 0.00308564/step Wall: 365.64, 0.00308564/step, 0.329203 hours remaining, 234.980469 MB of memory in use. ENERGY: 115920 4050.1276 20468.1495 14824.4300 252.1437 -202756.5570 2768.9656 116.4540 0.0000 51814.0775 -108462.2092 297.7762 -160276.2867 -108099.7078 297.9828 -137.5247 -107.9069 765844.3545 -18.1717 -17.5405 PRESSURE: 115960 -81.8993 -40.1863 129.462 -84.8048 91.2737 187.633 59.1975 276.093 -29.2564 GPRESSURE: 115960 -32.7026 7.84271 67.3657 61.2951 -0.98641 248.052 24.4191 138.709 92.01 PRESSAVG: 115960 53.5398 17.7556 54.5657 2.18621 49.0479 -26.6056 3.49003 48.2381 42.4339 GPRESSAVG: 115960 52.6814 20.4288 47.6931 8.33904 55.4105 -21.8303 5.97085 63.8444 37.9536 TIMING: 115960 CPU: 365.763, 0.00307557/step Wall: 365.763, 0.00307557/step, 0.328095 hours remaining, 234.980469 MB of memory in use. ENERGY: 115960 4020.0375 20545.8564 14793.9691 263.6367 -203063.7831 3062.1710 113.8896 0.0000 51771.0657 -108493.1572 297.5290 -160264.2228 -108142.7453 298.7360 -6.6273 19.4403 765386.6661 48.3405 48.6818 PRESSURE: 116000 331.294 37.5052 152.641 -40.2663 -19.1047 -251.791 110.629 -168.306 -234.424 GPRESSURE: 116000 328.198 62.3153 123.552 -60.0797 86.3313 -244.87 64.0284 -196.297 -238.376 PRESSAVG: 116000 -20.4746 -7.61268 36.6038 -67.9102 40.1595 -31.7249 -31.5287 54.3395 -69.4499 GPRESSAVG: 116000 -23.1942 -3.57585 50.0263 -67.2349 35.6023 -34.2892 -28.3397 48.0438 -61.2905 TIMING: 116000 CPU: 365.889, 0.00315273/step Wall: 365.889, 0.00315272/step, 0.336291 hours remaining, 234.980469 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: 116000 3890.9567 20544.6511 14844.5368 236.5168 -203186.8693 3065.2537 107.4498 0.0000 52008.3648 -108489.1396 298.8928 -160497.5044 -108129.6082 298.7076 25.9219 58.7177 765421.3628 -16.5883 -16.2941 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 298.501 7.44757 -188.431 -76.2084 102.372 -112.174 -184.441 -42.5279 -53.0646 GPRESSURE: 116040 277.934 109.061 -155.609 -37.5425 161.382 -75.2082 -111.576 -129.369 -11.0546 PRESSAVG: 116040 -24.062 78.8371 33.0867 -12.9704 83.7944 -227.643 23.7262 -154.554 95.1448 GPRESSAVG: 116040 -21.0909 81.8788 30.1386 -17.4041 89.359 -216.261 16.9844 -156.95 86.2752 TIMING: 116040 CPU: 366.057, 0.00420912/step Wall: 366.057, 0.00420913/step, 0.448927 hours remaining, 234.980469 MB of memory in use. ENERGY: 116040 3899.2858 20370.4124 14924.4600 257.6754 -203286.2045 3102.2537 110.9238 0.0000 52140.1055 -108481.0879 299.6499 -160621.1933 -108130.8364 298.3068 115.9360 142.7539 763516.7444 51.6258 51.5144 PRESSURE: 116080 107.405 146.034 32.6582 61.8889 94.5265 -409.536 62.9994 -369.628 211.688 GPRESSURE: 116080 111.556 183.271 80.8638 -5.33108 181.421 -379.645 -5.24621 -294.64 211.421 PRESSAVG: 116080 36.5147 -11.0891 -41.197 -88.5894 78.0957 -99.3291 -29.4384 -49.4199 -44.4938 GPRESSAVG: 116080 35.4449 -16.4864 -45.5806 -83.1831 77.5155 -105.538 -31.0865 -42.2411 -43.5714 TIMING: 116080 CPU: 366.183, 0.00313265/step Wall: 366.183, 0.00313265/step, 0.33408 hours remaining, 234.980469 MB of memory in use. ENERGY: 116080 3946.7463 20425.2606 14872.9617 242.2610 -203423.6212 3188.9048 115.3674 0.0000 52128.5661 -108503.5533 299.5836 -160632.1194 -108138.8892 298.9553 137.8734 168.1327 764121.3094 23.3722 23.1297 PRESSURE: 116120 46.8217 -62.0064 -30.1901 -111.26 -4.80885 35.1525 49.2493 19.304 -162.471 GPRESSURE: 116120 86.6877 -13.3419 -47.1926 -63.933 17.1077 -69.5505 44.3032 -67.1077 -158.922 PRESSAVG: 116120 -44.8186 189.288 -45.8296 118.644 136.096 -127.105 15.7469 -106.382 -53.2179 GPRESSAVG: 116120 -40.706 179.81 -36.9455 113.081 130.635 -130.405 13.623 -113.084 -51.2821 TIMING: 116120 CPU: 366.306, 0.00307868/step Wall: 366.306, 0.00307868/step, 0.32829 hours remaining, 234.980469 MB of memory in use. ENERGY: 116120 3965.8953 20337.4890 14933.9098 248.2179 -203127.4126 2933.9053 113.3511 0.0000 52040.4278 -108554.2164 299.0771 -160594.6442 -108184.2317 299.1636 -40.1526 -18.3757 765967.8540 12.6867 12.8824 PRESSURE: 116160 6.87528 248.967 -156.236 195.727 -296.327 -24.3943 -115.186 -144.56 -170.648 GPRESSURE: 116160 -49.3309 270.882 -235.582 216.094 -155.466 -59.2831 -4.86935 -267.384 -180.491 PRESSAVG: 116160 35.2118 -15.3614 -87.0919 -61.6877 -20.0407 -62.0124 -18.5869 -134.872 -7.28956 GPRESSAVG: 116160 28.4966 2.91156 -97.1664 -65.0456 -18.9938 -58.9377 -8.36143 -132.733 -2.1038 TIMING: 116160 CPU: 366.429, 0.00308192/step Wall: 366.429, 0.00308192/step, 0.328602 hours remaining, 234.980469 MB of memory in use. ENERGY: 116160 3936.9840 20462.7703 14880.9705 256.3811 -203162.6874 3030.4970 109.4782 0.0000 52036.9129 -108448.6935 299.0569 -160485.6064 -108084.0484 298.5937 -153.3666 -128.4293 765812.5181 2.6272 2.4663 PRESSURE: 116200 -412.269 194.629 -90.9069 138.992 30.2199 195.546 -75.0294 29.706 -190.667 GPRESSURE: 116200 -289.65 163.61 -115.717 248.558 -1.73743 88.9163 -72.8473 -39.2217 -177.547 PRESSAVG: 116200 -95.9754 160.744 -10.3317 105.694 -22.73 146.278 11.7751 -5.38436 24.6515 GPRESSAVG: 116200 -90.0939 147.172 -6.33629 107.487 -17.5601 145.531 -1.97445 -8.84807 16.4816 TIMING: 116200 CPU: 366.552, 0.00306807/step Wall: 366.552, 0.00306807/step, 0.32709 hours remaining, 234.980469 MB of memory in use. ENERGY: 116200 3932.3321 20367.2934 14865.2280 258.2951 -202840.4049 3034.9704 109.2030 0.0000 51863.3896 -108409.6933 298.0596 -160273.0829 -108055.4545 298.6494 -190.9054 -156.3117 766276.2525 -31.3513 -30.3908 PRESSURE: 116240 605.986 -49.876 29.1989 -92.2583 -64.8706 17.9698 -3.0052 -117.66 429.114 GPRESSURE: 116240 594.207 -70.3996 62.2579 -34.5576 -56.6518 40.63 -61.5004 -123.429 508.524 PRESSAVG: 116240 17.3959 108.825 -70.4454 54.0731 -15.4367 106.513 -78.6009 -40.1847 10.7423 GPRESSAVG: 116240 15.1617 109.196 -75.342 56.217 -20.9942 110.985 -60.8665 -35.6841 16.3484 TIMING: 116240 CPU: 366.676, 0.00309629/step Wall: 366.676, 0.00309628/step, 0.330064 hours remaining, 234.980469 MB of memory in use. ENERGY: 116240 3952.2839 20368.8394 14882.5845 241.4842 -203228.8484 3016.6556 105.6693 0.0000 52272.5985 -108388.7329 300.4113 -160661.3315 -108025.2827 299.2274 323.4100 348.6931 765331.7585 4.2338 3.5053 PRESSURE: 116280 270.666 6.5224 66.6948 -4.11731 281.326 18.4941 -34.7674 -92.9115 170.963 GPRESSURE: 116280 354.298 -17.6268 124.48 2.48404 253.468 66.39 -122.305 -206.926 214.747 PRESSAVG: 116280 -126.869 5.2363 176.971 -21.0716 -10.6978 89.6345 107.504 -41.8087 34.0852 GPRESSAVG: 116280 -127.233 1.86109 179.943 -16.0124 -5.26301 87.2188 94.017 -43.354 29.4081 TIMING: 116280 CPU: 366.8, 0.00312066/step Wall: 366.8, 0.00312066/step, 0.332627 hours remaining, 234.980469 MB of memory in use. ENERGY: 116280 3940.8848 20343.4566 14810.5356 253.2031 -203096.4778 3103.5797 107.6650 0.0000 52162.1860 -108374.9671 299.7768 -160537.1531 -108013.8875 298.9723 240.9852 274.1708 765348.4811 -34.4940 -34.3627 LDB: ============= START OF LOAD BALANCING ============== 379.997 LDB: ============== END OF LOAD BALANCING =============== 379.997 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.999 PRESSURE: 116320 330.742 92.7209 158.593 74.4092 336.644 0.862839 56.9004 -21.9775 507.624 GPRESSURE: 116320 388.78 117.9 201.011 30.3877 372.558 42.0396 19.7063 21.4354 496.848 PRESSAVG: 116320 28.2949 18.7873 89.8945 2.97777 45.5001 63.0468 -11.8629 -1.57948 -56.603 GPRESSAVG: 116320 28.2196 19.3212 88.0934 -0.755747 40.0315 62.4205 -12.2375 -2.34511 -50.9543 TIMING: 116320 CPU: 366.928, 0.00317931/step Wall: 366.928, 0.00317932/step, 0.338845 hours remaining, 234.082031 MB of memory in use. ENERGY: 116320 3919.0427 20302.0284 14925.8840 252.8992 -203280.3376 3191.0117 113.6378 0.0000 52104.5649 -108471.2688 299.4457 -160575.8337 -108095.1314 298.5410 391.6700 419.3954 765115.0362 5.7307 5.7656 PRESSURE: 116360 -160.643 244.289 5.84111 227.444 169.094 -33.1174 14.5376 -15.8985 -338.309 GPRESSURE: 116360 -83.9624 165.016 49.0988 149.524 197.211 -8.69368 46.6572 -23.8672 -367.774 PRESSAVG: 116360 -10.8179 24.3512 74.8189 7.98047 112.547 54.9434 10.57 55.3914 5.84738 GPRESSAVG: 116360 -5.84675 28.6572 77.5801 3.09872 113.353 56.1355 10.319 54.5236 -0.0990214 TIMING: 116360 CPU: 367.052, 0.00310292/step Wall: 367.052, 0.00310291/step, 0.330667 hours remaining, 234.082031 MB of memory in use. ENERGY: 116360 4003.8226 20428.4251 14892.0859 252.3497 -202914.9053 2825.1822 108.8484 0.0000 51927.1742 -108477.0171 298.4262 -160404.1914 -108101.2533 298.6881 -109.9525 -84.8418 765900.2621 35.8588 35.8023 LDB: ============= START OF LOAD BALANCING ============== 380.31 LDB: Largest compute 6987 load 0.032424 is 16.6% of average load 0.195431 LDB: Average compute 0.004380 is 2.2% of average load 0.195431 LDB: TIME 380.313 LOAD: AVG 0.195431 MAX 0.215163 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.082 MB LDB: TIME 380.314 LOAD: AVG 0.195431 MAX 0.215163 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.191 MB LDB: TIME 380.314 LOAD: AVG 0.195431 MAX 0.215163 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.191 MB LDB: ============== END OF LOAD BALANCING =============== 380.316 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 380.321 PRESSURE: 116400 -188.173 157.598 -131.412 142.953 31.5966 -19.5032 -50.0311 -0.812061 -116.815 GPRESSURE: 116400 -201.107 126.216 -18.2161 171.792 0.741388 -121.035 -3.67193 -9.00627 1.62611 PRESSAVG: 116400 94.6588 38.153 -4.1348 21.2003 -97.2451 12.393 55.6538 35.7637 0.577118 GPRESSAVG: 116400 85.6973 31.4109 -8.90303 27.5966 -99.2484 -2.59445 65.666 43.6147 10.9664 TIMING: 116400 CPU: 367.188, 0.00339911/step Wall: 367.188, 0.00339912/step, 0.362195 hours remaining, 233.257812 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: 116400 3980.0864 20388.2647 14810.7808 225.7763 -202773.6166 2906.8399 102.6018 0.0000 51999.2823 -108359.9845 298.8406 -160359.2668 -107997.7889 298.4813 -91.1302 -66.2466 767483.5924 -0.6697 -0.8615 PRESSURE: 116440 -98.9127 59.4748 -4.85926 30.1815 -220.692 -71.3317 119.227 -72.4334 -171.701 GPRESSURE: 116440 12.8782 108.762 -40.7897 86.8796 -269.904 -78.9263 -77.7855 -14.7265 -151.662 PRESSAVG: 116440 31.5137 22.4592 -65.6167 -6.91863 -27.0502 -90.4442 31.3876 -80.7029 -14.8484 GPRESSAVG: 116440 35.5011 37.4061 -69.9885 -15.7613 -24.3435 -77.997 21.8115 -84.1952 -22.1533 TIMING: 116440 CPU: 367.312, 0.00311023/step Wall: 367.312, 0.00311023/step, 0.331378 hours remaining, 233.257812 MB of memory in use. ENERGY: 116440 3931.2415 20407.2562 14949.2445 253.0567 -202837.2004 2793.7314 106.6270 0.0000 52096.1658 -108299.8774 299.3974 -160396.0432 -107933.3927 298.5013 -163.7688 -136.2293 767630.7682 -3.4616 -3.6652 PRESSURE: 116480 99.8321 76.584 8.92137 82.254 -393.559 99.34 129.138 34.0286 490.674 GPRESSURE: 116480 63.1774 -30.4556 65.3135 103.958 -250.842 80.3325 -54.6794 -6.60801 467.702 PRESSAVG: 116480 21.5247 10.7454 -129.799 -1.25479 -99.6024 23.2921 -4.03627 2.28382 -42.8609 GPRESSAVG: 116480 19.7775 -0.110291 -124.542 7.59188 -96.3241 24.904 -0.554008 -6.19985 -45.0653 TIMING: 116480 CPU: 367.435, 0.00308061/step Wall: 367.435, 0.00308061/step, 0.328188 hours remaining, 233.257812 MB of memory in use. ENERGY: 116480 3951.1187 20477.5743 14882.1475 223.0142 -203003.7085 3219.3049 116.6078 0.0000 51981.1196 -108152.8214 298.7362 -160133.9410 -107791.7470 299.0928 65.6489 93.3456 767776.4242 -40.3129 -40.5373 PRESSURE: 116520 -19.499 117.054 74.2028 156.777 -165.906 306.923 128.567 232.927 -220.832 GPRESSURE: 116520 35.5909 19.1357 98.2654 168.147 -150.416 312.806 153.253 347.294 -208.553 PRESSAVG: 116520 2.22793 26.9875 -42.5221 50.8292 -7.48742 116.196 46.5847 44.0624 2.33777 GPRESSAVG: 116520 6.20861 22.219 -39.3656 49.6813 -9.23761 112.525 43.7054 46.2336 0.886519 TIMING: 116520 CPU: 367.559, 0.00310348/step Wall: 367.559, 0.00310348/step, 0.33059 hours remaining, 233.257812 MB of memory in use. ENERGY: 116520 3992.7043 20475.5381 14862.7125 241.2251 -203058.8620 3161.9835 103.5372 0.0000 52118.4036 -108102.7578 299.5252 -160221.1614 -107742.6943 299.0499 -135.4121 -107.7930 767595.6603 -0.9739 -0.7142 PRESSURE: 116560 151.116 -81.616 -2.24528 -4.81941 46.9447 138.621 -26.0309 83.7481 371.815 GPRESSURE: 116560 63.2006 -81.117 -52.1663 18.795 175.041 37.8098 -136.099 63.2161 396.587 PRESSAVG: 116560 27.7446 -63.3705 -55.1453 0.522977 23.5525 87.5741 -31.3345 17.7642 8.31313 GPRESSAVG: 116560 27.8805 -60.5804 -61.8003 -2.26808 22.3055 86.4505 -20.286 20.5357 10.1462 TIMING: 116560 CPU: 367.684, 0.00311648/step Wall: 367.684, 0.00311648/step, 0.33194 hours remaining, 233.257812 MB of memory in use. ENERGY: 116560 3874.5951 20440.8549 14917.5382 241.2668 -203094.0610 3162.8287 111.8127 0.0000 52151.4729 -108193.6918 299.7152 -160345.1647 -107830.0721 298.9365 189.9587 211.6097 766437.7251 19.8701 20.1107 PRESSURE: 116600 -323.688 -154.232 -189.842 -116.135 -89.4915 10.2095 -283.74 -39.8878 -122.725 GPRESSURE: 116600 -236.846 -94.8491 -192.536 17.082 -106.182 16.4869 -225.297 -104.488 -104.502 PRESSAVG: 116600 -51.5022 -57.6671 12.7615 12.4824 25.0523 81.357 -60.5453 41.9906 19.5473 GPRESSAVG: 116600 -52.4123 -53.4233 15.9019 4.59138 24.4126 80.9995 -64.3279 39.8434 21.3817 TIMING: 116600 CPU: 367.81, 0.00313579/step Wall: 367.81, 0.00313579/step, 0.333961 hours remaining, 233.257812 MB of memory in use. ENERGY: 116600 4043.7733 20463.8304 14871.2503 260.9227 -202924.1141 2848.7582 111.1534 0.0000 52173.7350 -108150.6908 299.8432 -160324.4258 -107790.7771 299.4205 -178.6346 -149.1765 767482.4065 -2.3009 -2.2060 PRESSURE: 116640 42.5869 32.4331 48.9398 5.30403 1.28281 -60.4152 -81.0221 -149.521 132.321 GPRESSURE: 116640 -41.4831 -102.706 54.1633 88.863 146.735 -56.6656 -67.451 -112.907 178.516 PRESSAVG: 116640 2.63319 -34.3413 34.2048 -42.9086 17.7958 -40.294 -74.9678 -104.062 -37.3965 GPRESSAVG: 116640 9.48342 -40.8514 35.9112 -29.122 18.1226 -34.2413 -89.5701 -93.989 -42.9404 TIMING: 116640 CPU: 367.933, 0.0030816/step Wall: 367.933, 0.0030816/step, 0.328156 hours remaining, 233.257812 MB of memory in use. ENERGY: 116640 3964.4875 20372.4096 14925.8542 233.7000 -202868.2008 3169.3031 114.8891 0.0000 51896.9569 -108190.6004 298.2525 -160087.5573 -107822.6707 298.6445 58.7302 94.5893 767238.1512 -5.6558 -5.1115 PRESSURE: 116680 88.0765 -132.19 -35.9788 -171.483 67.8277 171.471 -146.966 97.683 232.955 GPRESSURE: 116680 163.042 -115.345 11.2273 -331.463 55.3808 189.144 -187.712 10.9207 239.035 PRESSAVG: 116680 -45.2172 -13.6816 122.012 -53.0501 72.8949 68.3336 -15.4699 -18.3666 14.9089 GPRESSAVG: 116680 -54.7807 -1.34851 124.912 -58.7486 74.2487 70.5748 -9.85625 -28.1826 21.3573 TIMING: 116680 CPU: 368.058, 0.00312603/step Wall: 368.058, 0.00312603/step, 0.332852 hours remaining, 233.257812 MB of memory in use. ENERGY: 116680 3903.1416 20472.1933 14933.2444 245.3741 -202970.1064 3072.5387 121.6314 0.0000 52015.1826 -108206.8003 298.9320 -160221.9829 -107845.1971 299.3198 129.6196 152.4860 766867.3937 14.1955 13.6084 PRESSURE: 116720 -414.825 244.103 143.927 184.964 -137.397 -304.888 104.614 -377.926 -471.902 GPRESSURE: 116720 -414.425 177.752 136.075 152.671 -53.8539 -237.145 90.9841 -314.56 -473.867 PRESSAVG: 116720 -26.3787 -13.6447 66.6217 -61.2014 -5.02729 29.5235 -1.29384 -49.3205 10.7744 GPRESSAVG: 116720 -19.7152 -22.4383 64.7867 -59.9943 -9.88822 19.4849 12.2096 -41.668 8.67591 TIMING: 116720 CPU: 368.183, 0.00311925/step Wall: 368.183, 0.00311925/step, 0.332096 hours remaining, 233.257812 MB of memory in use. ENERGY: 116720 4024.1535 20365.0971 14852.8507 241.7402 -202426.7982 2646.6323 116.1541 0.0000 52048.2200 -108131.9503 299.1218 -160180.1703 -107757.1664 298.6621 -341.3748 -314.0485 767434.4498 -6.8772 -6.9758 PRESSURE: 116760 -28.6362 16.9377 -134.546 -51.439 38.7508 125.725 -124.746 106.933 -182.68 GPRESSURE: 116760 24.5917 -34.8115 -101.922 -17.7113 -2.81309 90.68 -132.059 69.2365 -120.837 PRESSAVG: 116760 2.81348 -2.33677 186.934 -71.078 -14.8702 -55.8292 171.22 -98.8371 -4.6368 GPRESSAVG: 116760 -8.80708 6.24871 181.56 -71.3254 -3.55358 -55.6942 163.671 -97.1404 -3.48278 TIMING: 116760 CPU: 368.308, 0.00312843/step Wall: 368.308, 0.00312843/step, 0.333039 hours remaining, 233.257812 MB of memory in use. ENERGY: 116760 3950.7914 20420.9144 14915.6856 259.8774 -202456.5100 3092.3147 110.0116 0.0000 51554.7851 -108152.1297 296.2861 -159706.9149 -107798.5509 298.4259 -57.5217 -33.0193 767542.4139 -5.5645 -5.2811 PRESSURE: 116800 -148.136 47.8556 21.2057 -21.582 65.7406 81.9902 65.2132 92.6091 -259.073 GPRESSURE: 116800 -137.405 -85.4925 101.35 -73.7107 112.707 -15.5935 101.709 237.375 -233.042 PRESSAVG: 116800 -27.1616 34.8261 34.4311 -29.8971 -22.7581 88.2202 71.6466 76.6333 33.9889 GPRESSAVG: 116800 -13.0471 26.3139 41.5409 -39.3441 -34.2869 84.8555 58.9901 68.6858 30.3069 TIMING: 116800 CPU: 368.432, 0.00310772/step Wall: 368.432, 0.00310773/step, 0.3308 hours remaining, 233.257812 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: 116800 4008.2213 20396.8627 14900.2990 246.0915 -202609.9982 2754.6171 115.1358 0.0000 52107.7885 -108080.9823 299.4642 -160188.7708 -107712.2727 298.1557 -113.8225 -85.9135 767272.5664 -5.3103 -5.6757 PRESSURE: 116840 183.118 44.3438 -76.2407 -5.5672 304.945 255.022 -43.7582 296.007 -154.306 GPRESSURE: 116840 154.4 26.2341 -7.19582 46.3917 413.892 234.388 -141.765 289.011 -146.966 PRESSAVG: 116840 -168.91 27.5581 -107.912 -29.564 125.035 -4.2754 -73.6917 17.1771 -24.9433 GPRESSAVG: 116840 -177.524 36.3497 -114.042 -24.1968 131.366 4.12945 -58.75 23.343 -21.942 TIMING: 116840 CPU: 368.556, 0.00310963/step Wall: 368.556, 0.00310963/step, 0.330968 hours remaining, 233.542969 MB of memory in use. ENERGY: 116840 3951.6777 20277.3682 14870.1388 237.6939 -202708.5474 2820.7396 111.1417 0.0000 52349.3937 -108090.3936 300.8527 -160439.7873 -107727.8695 298.8697 111.2523 140.4421 765879.0433 -22.9396 -22.6999 PRESSURE: 116880 -116.289 59.7838 -287.481 14.4309 270.346 -115.474 -193.01 -84.8181 -8.51212 GPRESSURE: 116880 -125.328 146.268 -241.102 17.9628 250.958 -83.2468 -118.171 -35.7113 57.6564 PRESSAVG: 116880 84.1238 59.0934 -187.288 12.7396 -12.9742 118.262 -114.922 159.597 19.3215 GPRESSAVG: 116880 86.3587 46.2921 -188.759 19.3122 -15.1445 110.538 -116.634 159.471 18.4146 TIMING: 116880 CPU: 368.681, 0.0031015/step Wall: 368.681, 0.0031015/step, 0.330069 hours remaining, 233.542969 MB of memory in use. ENERGY: 116880 3931.4000 20463.0815 14861.4536 238.5352 -203264.1830 3209.8205 116.5364 0.0000 52329.8127 -108113.5432 300.7402 -160443.3560 -107749.0158 299.7358 48.5151 61.0953 764564.7058 30.1570 29.8763 PRESSURE: 116920 -321.337 28.3228 -59.8118 -29.4526 -340.157 152.542 33.0681 190.547 -237.681 GPRESSURE: 116920 -331.739 22.1786 -86.2073 -130.609 -327.639 214.555 -56.1364 242.424 -134.141 PRESSAVG: 116920 64.2192 83.8209 -15.9891 27.4818 46.2326 -51.5406 70.7443 -14.8194 35.8952 GPRESSAVG: 116920 70.7912 82.8018 -10.6154 32.6767 37.8678 -47.9998 69.39 -10.7069 39.0492 TIMING: 116920 CPU: 368.804, 0.00309801/step Wall: 368.804, 0.00309801/step, 0.329662 hours remaining, 233.542969 MB of memory in use. ENERGY: 116920 3922.8992 20444.9062 14951.4418 234.9613 -202776.9693 2752.6380 120.3868 0.0000 52215.4235 -108134.3124 300.0828 -160349.7359 -107768.6198 300.1121 -299.7249 -264.5065 764483.8160 48.7824 49.2361 PRESSURE: 116960 5.69594 -19.0029 -2.41907 -60.7509 -2.35425 -121.585 98.6403 -145.873 162.906 GPRESSURE: 116960 63.3318 -130.723 -13.8641 46.9283 -4.48898 -172.643 135.31 -33.4643 180.967 PRESSAVG: 116960 -50.9811 37.4627 -31.1049 -8.95437 8.32906 -10.3759 61.0867 -11.7489 -51.9314 GPRESSAVG: 116960 -60.5802 41.9301 -37.2803 -18.5931 14.5429 -21.2277 57.2013 -10.1189 -49.4273 TIMING: 116960 CPU: 368.929, 0.00310933/step Wall: 368.929, 0.00310933/step, 0.330832 hours remaining, 233.542969 MB of memory in use. ENERGY: 116960 3953.1207 20428.8388 14910.9776 265.3077 -202984.8885 2933.8331 118.7581 0.0000 52241.2718 -108132.7808 300.2313 -160374.0526 -107771.4904 299.5165 55.4161 79.9366 765519.4890 -31.5278 -31.8215 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 117000 -108.089 82.9916 -43.8852 43.7998 225.093 73.4995 59.4367 -24.3976 267.404 GPRESSURE: 117000 -91.199 102.352 -6.00767 35.7756 320.228 33.6435 -41.9219 -154.032 260.499 PRESSAVG: 117000 20.5144 59.0286 -125.708 17.1768 71.9812 -69.8804 -24.1247 -120.509 11.8069 GPRESSAVG: 117000 22.6189 70.2122 -118.711 13.4017 74.0798 -56.8468 -20.6621 -123.401 7.78511 TIMING: 117000 CPU: 369.079, 0.00375883/step Wall: 369.079, 0.00375883/step, 0.399898 hours remaining, 233.542969 MB of memory in use. ENERGY: 117000 4003.0079 20163.3587 14897.6617 247.5484 -202731.0866 2890.4847 107.0344 0.0000 52160.4231 -108261.5676 299.7667 -160421.9907 -107894.1005 299.1855 128.1362 163.1759 765756.8082 34.7675 34.8279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 PRESSURE: 117040 -159.951 -348.561 -61.3303 -367.825 181.892 63.3584 35.0819 -14.6531 -51.8933 GPRESSURE: 117040 -115.128 -303.072 -127.274 -303.662 202.324 94.1659 90.4173 -30.4898 -46.3436 PRESSAVG: 117040 -12.3386 -83.4646 -143.977 -113.129 51.9306 54.2598 -34.165 -32.2915 8.67747 GPRESSAVG: 117040 -13.3825 -101.977 -147.625 -95.7594 56.351 64.2736 -33.5887 -52.0765 6.61979 TIMING: 117040 CPU: 369.205, 0.00315038/step Wall: 369.205, 0.00315038/step, 0.33513 hours remaining, 233.542969 MB of memory in use. ENERGY: 117040 3985.9467 20434.2931 14908.3326 248.5948 -202871.8022 3008.5453 113.2033 0.0000 51987.2085 -108185.6780 298.7712 -160172.8866 -107821.4157 298.8588 -9.9838 13.6176 766116.6541 16.0898 16.5294 PRESSURE: 117080 58.903 -36.8165 -125.651 -27.076 -83.3386 58.8948 -54.1267 -61.6821 -14.9097 GPRESSURE: 117080 99.0093 -91.7609 -140.908 -56.3839 -85.8038 100.866 -35.6396 -10.6296 27.726 PRESSAVG: 117080 -119.131 22.7343 -99.1298 20.5868 -27.6707 76.1539 -19.3216 -14.4422 56.2359 GPRESSAVG: 117080 -116.822 33.6451 -95.5407 12.2048 -32.3022 59.5629 -20.8156 6.12756 57.442 TIMING: 117080 CPU: 369.33, 0.0031102/step Wall: 369.33, 0.0031102/step, 0.330821 hours remaining, 233.542969 MB of memory in use. ENERGY: 117080 3933.7616 20442.2011 14857.5686 247.8193 -202671.6713 2774.0531 104.1222 0.0000 52083.4130 -108228.7325 299.3241 -160312.1455 -107866.5628 299.1308 -13.1151 13.6438 765553.4775 -30.1888 -30.5608 PRESSURE: 117120 256.573 -123.731 -117.986 -131.782 213.454 9.64737 -30.6781 -102.228 143.604 GPRESSURE: 117120 304.872 -185.901 -58.4948 -138.18 198.521 -2.60172 -83.4456 -126.745 204.333 PRESSAVG: 117120 13.1896 -154.421 -107.985 -149.675 73.908 48.7425 -26.2735 -69.3307 -8.49383 GPRESSAVG: 117120 15.0199 -153.107 -107.306 -158.711 65.3015 57.2946 -30.2333 -76.315 -0.569668 TIMING: 117120 CPU: 369.453, 0.00308739/step Wall: 369.453, 0.00308739/step, 0.328361 hours remaining, 233.546875 MB of memory in use. ENERGY: 117120 3969.2106 20374.0974 14885.2188 252.2299 -202657.3943 2812.8221 103.3029 0.0000 52112.9081 -108147.6045 299.4936 -160260.5126 -107780.8655 299.0097 204.5437 235.9085 764091.8557 26.2012 26.5839 PRESSURE: 117160 -150.316 23.7547 27.1478 8.11292 -52.9251 123.679 67.7143 98.2994 128.333 GPRESSURE: 117160 -93.3184 139.018 57.5675 43.3616 7.69468 96.6545 32.1086 4.66575 76.8314 PRESSAVG: 117160 -28.2323 14.2806 -0.957629 -3.66678 51.5153 -130.327 56.1233 -199.229 -53.9511 GPRESSAVG: 117160 -33.5957 14.0653 -2.9071 7.47538 62.9321 -132.837 57.8646 -200.596 -61.2934 TIMING: 117160 CPU: 369.577, 0.00309646/step Wall: 369.577, 0.00309646/step, 0.329291 hours remaining, 233.546875 MB of memory in use. ENERGY: 117160 4022.9715 20489.3075 14845.9480 262.9736 -202522.8322 2654.6624 109.7445 0.0000 51990.8938 -108146.3307 298.7924 -160137.2246 -107788.4840 299.0508 -24.9692 -2.9308 764636.0308 -10.2227 -10.6524 PRESSURE: 117200 -10.1063 103.501 20.8512 111.772 333.754 51.2471 56.4424 55.1381 -444.659 GPRESSURE: 117200 54.6188 81.2753 9.0456 95.5709 318.321 60.3997 8.39254 79.9655 -409.702 PRESSAVG: 117200 -77.4499 8.31652 -21.968 6.12478 -37.4155 131.444 14.1799 132.314 18.7385 GPRESSAVG: 117200 -78.3661 11.2351 -21.6412 -4.24309 -38.3432 133.646 5.22081 126.021 21.0049 TIMING: 117200 CPU: 369.701, 0.00309035/step Wall: 369.701, 0.00309035/step, 0.328607 hours remaining, 233.546875 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: 117200 3984.6868 20276.9182 14884.9967 265.6238 -202995.2290 3159.0939 121.4352 0.0000 52058.7748 -108243.6996 299.1825 -160302.4744 -107878.6465 298.5300 -40.3374 -12.2540 764062.7094 -32.0423 -31.9015 PRESSURE: 117240 84.3507 -136.744 -20.6143 -129.485 129.485 -42.0275 -16.9129 17.9921 -501.981 GPRESSURE: 117240 96.1688 -138.127 -38.7606 -36.9401 183.769 -31.9842 -4.15161 28.9094 -494.035 PRESSAVG: 117240 -13.2891 -13.2419 10.2069 -5.62497 19.6581 -49.5947 18.0865 -28.4044 15.2716 GPRESSAVG: 117240 -4.16113 -14.2878 16.184 -6.55787 15.1658 -49.1817 27.121 -32.0689 10.8946 TIMING: 117240 CPU: 369.825, 0.00311568/step Wall: 369.825, 0.00311568/step, 0.331266 hours remaining, 233.546875 MB of memory in use. ENERGY: 117240 3944.7888 20427.4590 14884.9064 238.5889 -202957.8084 3038.9999 119.6477 0.0000 52006.6017 -108296.8160 298.8827 -160303.4177 -107937.8676 299.0290 -96.0486 -71.3659 765144.3948 7.2135 7.2998 PRESSURE: 117280 28.4821 43.4295 64.961 46.8653 -70.9513 -64.1672 66.6108 28.4063 -260.039 GPRESSURE: 117280 -60.9672 36.3258 83.3441 118.868 5.69179 -19.0464 -22.4141 -109.261 -140.704 PRESSAVG: 117280 -92.917 -51.3792 -48.6777 -42.3455 77.8768 -16.7135 -34.0668 57.4946 -79.1159 GPRESSAVG: 117280 -105.627 -41.5206 -57.5918 -39.1268 81.1868 -18.6913 -27.6323 73.0691 -69.8991 TIMING: 117280 CPU: 369.949, 0.00309703/step Wall: 369.949, 0.00309702/step, 0.329248 hours remaining, 233.554688 MB of memory in use. ENERGY: 117280 3965.3230 20315.3488 14868.0652 234.9711 -202556.1323 2681.2456 123.9041 0.0000 52056.5502 -108310.7243 299.1697 -160367.2744 -107941.2220 298.9202 -100.8359 -65.3263 764607.6353 -31.3853 -31.4463 PRESSURE: 117320 -163.27 -36.957 -276.074 -41.8683 -246.092 -113.935 -283.951 -67.4105 109.084 GPRESSURE: 117320 -123.259 29.7351 -272.864 -21.7758 -162.282 -71.5749 -235.548 12.7014 63.0094 PRESSAVG: 117320 73.9575 48.2538 -43.721 45.5258 -64.7598 -20.6432 -46.4626 51.6617 -2.10762 GPRESSAVG: 117320 80.7719 29.9847 -43.5929 46.5786 -66.7952 -28.8198 -44.8587 54.936 -7.70976 TIMING: 117320 CPU: 370.074, 0.00311094/step Wall: 370.074, 0.00311094/step, 0.330693 hours remaining, 233.558594 MB of memory in use. ENERGY: 117320 3976.9267 20353.9670 14902.8874 233.5640 -202624.1498 2758.6461 118.9832 0.0000 51979.3301 -108299.8454 298.7259 -160279.1754 -107933.4341 298.9297 -100.0925 -74.1772 764895.1663 2.3633 2.0890 PRESSURE: 117360 -172.894 93.9941 125.424 88.9381 -60.8917 67.8832 162.26 -3.19084 -182.645 GPRESSURE: 117360 -92.9741 89.4726 203 153.505 -55.6532 96.4676 130.386 -39.0911 -162.666 PRESSAVG: 117360 8.18053 -4.95357 -104.704 -10.7905 1.52175 -27.8795 -99.4631 -33.28 35.1955 GPRESSAVG: 117360 9.03396 -0.322406 -102.685 -6.90484 5.68018 -24.5702 -102.993 -44.5244 30.1714 TIMING: 117360 CPU: 370.198, 0.0031111/step Wall: 370.198, 0.0031111/step, 0.330675 hours remaining, 233.558594 MB of memory in use. ENERGY: 117360 3993.4253 20261.9785 14871.9168 258.7237 -202616.2322 2712.5404 109.8553 0.0000 52098.4231 -108309.3692 299.4104 -160407.7922 -107948.0966 298.8750 -138.8103 -103.7644 765871.1486 14.9659 14.9618 PRESSURE: 117400 -169.553 90.133 -301.064 89.0531 64.1023 14.3847 -243.622 -158.275 238.97 GPRESSURE: 117400 -148.717 59.1324 -402.367 57.0343 51.574 142.151 -190.247 -198.049 284.573 PRESSAVG: 117400 -38.6563 84.9197 -117.018 83.4471 85.0603 128.225 -50.2223 4.00327 -11.4282 GPRESSAVG: 117400 -43.7494 92.313 -122.889 75.8721 85.4376 136.608 -50.9288 3.79736 -5.88267 TIMING: 117400 CPU: 370.322, 0.00309375/step Wall: 370.322, 0.00309375/step, 0.328797 hours remaining, 233.558594 MB of memory in use. ENERGY: 117400 3967.7672 20405.7135 14926.4052 232.4578 -202889.7591 2935.0167 119.4037 0.0000 51930.3957 -108372.5993 298.4447 -160302.9951 -108010.1712 298.9464 44.5065 62.4766 765602.0509 11.6586 11.9352 PRESSURE: 117440 -188.841 -68.3435 -143.899 -94.8038 -81.1642 50.4212 -88.5724 -129.53 -106.68 GPRESSURE: 117440 -116.637 -115.586 -69.1412 -62.4261 -46.734 54.3562 -53.2812 -62.0926 -95.2185 PRESSAVG: 117440 -62.8053 61.2621 -84.0013 52.8747 28.6022 112.046 -28.5008 -78.6913 35.8558 GPRESSAVG: 117440 -59.4479 56.5051 -74.6987 61.9628 24.6765 107.814 -27.4667 -74.3663 36.8547 TIMING: 117440 CPU: 370.445, 0.00309313/step Wall: 370.445, 0.00309313/step, 0.328697 hours remaining, 233.558594 MB of memory in use. ENERGY: 117440 4012.8960 20302.5194 14845.6841 232.0499 -202904.8542 2973.9057 113.4713 0.0000 52003.0633 -108421.2645 298.8623 -160424.3278 -108067.7830 298.1467 -125.5616 -86.1966 765727.1309 0.5509 0.6944 PRESSURE: 117480 221.822 -42.437 -164.992 -101.578 -122.838 269.742 -156.082 89.1605 309.209 GPRESSURE: 117480 197.193 -160.266 -155.356 -78.6032 -14.9429 272.272 -98.6655 106.385 298.417 PRESSAVG: 117480 -56.6895 32.1415 -52.5502 -20.8073 61.2161 162.778 -13.773 -16.4357 -21.3503 GPRESSAVG: 117480 -56.3639 35.5971 -58.6091 -31.5126 61.884 162.086 -10.5435 -21.5081 -23.9797 TIMING: 117480 CPU: 370.568, 0.00307242/step Wall: 370.568, 0.00307242/step, 0.326461 hours remaining, 233.558594 MB of memory in use. ENERGY: 117480 3994.9799 20525.2026 14868.8377 257.3713 -202852.5291 2876.9418 113.8965 0.0000 51836.7586 -108378.5406 297.9066 -160215.2993 -108026.3842 298.3909 136.0643 160.2222 765319.0697 -5.6079 -6.1532 PRESSURE: 117520 2.18743 -5.90207 -57.7688 -102.098 349.751 -95.2601 -81.3939 -226.345 -85.2227 GPRESSURE: 117520 130.545 -53.8664 -71.4592 -52.2207 347.965 -87.5407 39.457 -211.252 -122.717 PRESSAVG: 117520 -98.5071 111.273 -29.8106 34.8535 88.078 54.1344 -35.254 -105.516 -3.86696 GPRESSAVG: 117520 -98.6054 107.885 -30.5809 48.3745 92.0932 58.7096 -37.5257 -106.053 -8.28927 TIMING: 117520 CPU: 370.692, 0.00308443/step Wall: 370.692, 0.00308443/step, 0.327704 hours remaining, 233.558594 MB of memory in use. ENERGY: 117520 4029.1857 20436.4333 14888.7714 251.1488 -202863.6095 2964.4384 121.7672 0.0000 51785.5742 -108386.2905 297.6124 -160171.8647 -108031.6197 298.1557 88.9053 118.5976 766312.7803 -4.7653 -4.9338 PRESSURE: 117560 -214.456 -95.5195 -81.3093 -191.142 -192.244 213.929 -161.209 224.157 40.6666 GPRESSURE: 117560 -266.291 -88.8388 -104.922 -179.384 -59.4891 88.4844 -168.952 163.205 23.6611 PRESSAVG: 117560 -0.00461026 43.8392 -66.0607 -55.9831 13.5757 119.915 -120.878 57.807 10.069 GPRESSAVG: 117560 -1.26754 46.4094 -60.8074 -71.7617 14.0386 111.001 -128.904 62.6847 12.4581 TIMING: 117560 CPU: 370.816, 0.00309836/step Wall: 370.816, 0.00309836/step, 0.329149 hours remaining, 233.558594 MB of memory in use. ENERGY: 117560 3967.5955 20449.0771 14874.3642 250.6778 -202608.7633 2625.4611 120.3576 0.0000 51885.1503 -108436.0798 298.1847 -160321.2301 -108079.8703 298.3198 -122.0112 -100.7062 766273.6333 7.8800 8.4097 PRESSURE: 117600 385.494 252.445 -3.15869 184.535 59.0797 -13.7735 -136.48 141.941 237.965 GPRESSURE: 117600 393.643 255.603 125.92 87.1902 76.5314 113.736 -143.476 171.611 301.152 PRESSAVG: 117600 -24.2054 35.8193 117.976 -44.8398 -20.2485 31.8033 3.70233 122.806 -44.1886 GPRESSAVG: 117600 -18.708 31.1658 117.63 -40.2709 -30.3753 29.4721 13.7735 136.183 -40.4219 TIMING: 117600 CPU: 370.939, 0.00308766/step Wall: 370.939, 0.00308766/step, 0.327978 hours remaining, 233.558594 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: 117600 3991.1110 20520.1524 14914.1803 248.0929 -203340.8564 3102.5628 116.3023 0.0000 51970.3370 -108478.1177 298.6742 -160448.4547 -108129.6312 298.1854 227.5132 257.1087 764658.4534 -29.5475 -29.8351 PRESSURE: 117640 -90.1155 136.806 -116.06 111.227 -69.1003 -117.377 -207.03 3.89003 -232.43 GPRESSURE: 117640 -15.2655 31.0508 -111.067 204.614 -86.3131 -90.0219 -286.162 50.2119 -186.384 PRESSAVG: 117640 71.3859 44.9022 98.3345 -3.29688 -138.813 -55.5001 -12.3506 96.3934 11.6499 GPRESSAVG: 117640 64.3449 40.0267 91.3213 7.02237 -129.981 -55.7513 -19.1141 80.1646 10.5394 TIMING: 117640 CPU: 371.064, 0.0031178/step Wall: 371.064, 0.0031178/step, 0.331145 hours remaining, 233.558594 MB of memory in use. ENERGY: 117640 3976.5942 20370.6701 14902.2018 246.1384 -202861.6992 2883.7763 110.2819 0.0000 51826.3267 -108545.7097 297.8466 -160372.0364 -108184.8153 298.4419 -130.5485 -95.9875 765976.0743 -18.5923 -18.3657 PRESSURE: 117680 -31.2959 71.3676 -22.6794 48.3446 75.3173 21.162 11.8012 7.40871 -169.029 GPRESSURE: 117680 4.60471 62.6086 -12.6878 126.125 62.585 -8.46938 -23.9762 -62.7323 -122.942 PRESSAVG: 117680 29.6335 70.7741 8.16791 46.8196 59.4273 -14.8218 -18.6585 35.4198 12.5963 GPRESSAVG: 117680 35.4154 79.7436 11.7132 36.6081 52.426 -5.54784 -17.0206 26.9375 12.506 TIMING: 117680 CPU: 371.188, 0.00311249/step Wall: 371.188, 0.00311249/step, 0.330546 hours remaining, 233.558594 MB of memory in use. ENERGY: 117680 3983.3324 20437.9055 14877.5740 251.9971 -203142.0813 3031.0274 125.5706 0.0000 51888.8929 -108545.7815 298.2062 -160434.6743 -108182.7187 298.5474 -41.6691 -18.5841 764459.5313 33.8857 33.4492 PRESSURE: 117720 -155.977 53.9318 -116.358 76.4703 3.09046 309.168 -35.0274 209.509 35.1899 GPRESSURE: 117720 -121.217 62.0102 -58.5925 42.1208 -10.4406 172.461 -95.4168 117.718 94.2964 PRESSAVG: 117720 2.01762 60.0851 2.30068 64.9066 -54.8833 43.2193 65.3676 -16.181 36.9019 GPRESSAVG: 117720 1.87493 59.87 0.502147 54.853 -52.1494 40.0979 65.682 -1.58978 35.0102 TIMING: 117720 CPU: 371.312, 0.00308045/step Wall: 371.312, 0.00308045/step, 0.32711 hours remaining, 233.558594 MB of memory in use. ENERGY: 117720 3988.8051 20524.0592 14932.1672 266.6672 -203239.4997 3077.5138 122.7490 0.0000 51860.7675 -108466.7708 298.0445 -160327.5383 -108101.9850 297.9110 -39.2322 -12.4538 765285.9711 -5.3212 -5.0881 PRESSURE: 117760 -228.344 -25.5657 -74.6393 3.06402 -123.72 -207.986 -6.43436 -296.201 -130.004 GPRESSURE: 117760 -247.663 -62.9318 -18.6581 -71.571 -9.13255 -222.025 -49.9657 -97.3726 -132.539 PRESSAVG: 117760 7.2891 19.5577 -110.108 42.2379 -44.5145 12.3983 -26.213 -90.9979 -59.1512 GPRESSAVG: 117760 6.3302 26.2137 -102.284 53.2306 -42.6274 10.0153 -25.4043 -85.9145 -59.5912 TIMING: 117760 CPU: 371.436, 0.00310076/step Wall: 371.436, 0.00310076/step, 0.329232 hours remaining, 233.558594 MB of memory in use. ENERGY: 117760 3923.6180 20470.2997 14853.3233 241.3759 -203082.6231 3167.9041 114.8832 0.0000 52016.4548 -108294.7641 298.9393 -160311.2189 -107934.8288 298.5439 -160.6893 -129.7782 765884.6724 -32.1255 -31.9628 PRESSURE: 117800 15.7796 -69.3168 198.782 2.62202 173.742 107.3 199.163 101.315 -42.7352 GPRESSURE: 117800 23.2395 -131.12 271.717 18.5636 222.476 96.9315 237.677 140.213 -37.6449 PRESSAVG: 117800 82.5046 -27.4257 21.5507 26.1227 -127.251 -84.4291 58.7802 -127.55 25.4985 GPRESSAVG: 117800 84.3685 -37.2545 17.965 24.3917 -131.986 -91.8685 63.1307 -130.31 28.2246 TIMING: 117800 CPU: 371.56, 0.00309844/step Wall: 371.56, 0.00309844/step, 0.328951 hours remaining, 233.566406 MB of memory in use. ENERGY: 117800 3973.4443 20345.2360 14906.2354 235.7686 -202926.5514 3071.3955 117.9880 0.0000 51997.8803 -108278.6033 298.8325 -160276.4835 -107925.3602 298.4107 48.9288 69.3568 765578.5875 -6.4158 -6.4644 PRESSURE: 117840 310.784 172.234 29.521 210.787 450.611 -71.2318 5.79655 -57.6969 367.763 GPRESSURE: 117840 369.943 95.4828 -0.425982 260.05 453.158 5.35654 -23.79 -85.3948 390.2 PRESSAVG: 117840 -25.9491 -48.75 19.897 14.2843 15.8583 -32.6837 12.2437 -30.1628 -12.7652 GPRESSAVG: 117840 -30.2449 -46.4938 12.8069 16.9858 20.3435 -32.3919 18.8998 -30.7253 -12.7909 TIMING: 117840 CPU: 371.683, 0.00308296/step Wall: 371.683, 0.00308296/step, 0.327273 hours remaining, 233.566406 MB of memory in use. ENERGY: 117840 3977.5906 20459.8958 14903.9531 237.7572 -203280.1330 3307.0566 107.5291 0.0000 51888.2201 -108398.1305 298.2023 -160286.3507 -108032.4733 298.3251 376.3860 404.4336 763872.7529 -7.6187 -7.5641 PRESSURE: 117880 261.23 -165.615 -62.6504 -186.199 -157.131 -172.112 -134.634 -140.013 -160.704 GPRESSURE: 117880 282.345 -142.796 21.9956 -185.11 -150.563 -176.516 -304.688 -48.6042 -122.886 PRESSAVG: 117880 58.0881 -55.9058 83.2951 -45.4556 48.3299 -58.8951 29.3285 -45.1967 -92.4942 GPRESSAVG: 117880 59.3205 -55.6408 97.3935 -41.8515 49.8533 -52.7432 16.8157 -49.0073 -95.1225 TIMING: 117880 CPU: 371.807, 0.00309401/step Wall: 371.807, 0.00309401/step, 0.328412 hours remaining, 233.566406 MB of memory in use. ENERGY: 117880 3928.9818 20469.6118 14890.0415 246.5155 -202892.6967 2989.5780 114.7091 0.0000 51938.0922 -108315.1668 298.4889 -160253.2590 -107953.7124 297.9603 -18.8681 2.9655 767324.1777 4.6413 4.6838 PRESSURE: 117920 -18.1404 -135.69 -14.6573 -170.057 -250.746 132.845 -93.8693 144.761 273.412 GPRESSURE: 117920 -14.9155 -93.385 18.9246 -80.7317 -216.524 137.033 -28.4606 62.6444 325.96 PRESSAVG: 117920 109.519 -20.3109 32.9298 -56.0322 -167.014 -24.1156 -45.923 1.25103 -34.8466 GPRESSAVG: 117920 112.109 -20.4607 27.2567 -62.721 -166.394 -27.7364 -52.4247 1.23804 -37.9441 TIMING: 117920 CPU: 371.931, 0.00310197/step Wall: 371.931, 0.00310197/step, 0.329223 hours remaining, 233.566406 MB of memory in use. ENERGY: 117920 3956.1630 20494.7310 14909.2780 255.6137 -203270.8183 3423.8058 115.7571 0.0000 51789.3782 -108326.0917 297.6343 -160115.4698 -107982.2124 298.9053 1.5086 31.5067 765620.2109 -30.7804 -30.7428 PRESSURE: 117960 -351.493 -19.3014 24.0045 -45.7177 -261.814 28.3206 -23.9258 51.8515 -109.107 GPRESSURE: 117960 -250.145 18.8165 -48.849 -39.5518 -200.409 54.0304 -24.9374 214.476 -181.865 PRESSAVG: 117960 56.5155 -33.1893 -54.4638 -66.9571 -5.92241 83.384 -125.068 113.442 16.3554 GPRESSAVG: 117960 49.4222 -27.932 -53.6052 -63.0283 -3.0435 91.1898 -111.703 113.509 19.4568 TIMING: 117960 CPU: 372.054, 0.00308927/step Wall: 372.054, 0.00308927/step, 0.32784 hours remaining, 233.566406 MB of memory in use. ENERGY: 117960 3876.7718 20189.4271 14925.4650 240.4490 -202721.5181 2713.7170 114.4198 0.0000 52349.2719 -108311.9966 300.8520 -160661.2685 -107930.6906 299.1084 -240.8047 -210.8062 767169.9540 22.3162 21.9452 PRESSURE: 118000 -304.634 -48.14 -199.031 -42.5041 47.6269 149.248 -154.354 188.051 -204.123 GPRESSURE: 118000 -309.895 -71.6739 -181.91 -48.4603 62.7714 133.217 -166.367 216.257 -149.59 PRESSAVG: 118000 -102.202 -16.7293 -77.4527 -22.6986 -59.1492 -4.89114 -82.5199 28.6597 -19.5313 GPRESSAVG: 118000 -94.9094 -31.5226 -79.1593 -21.5725 -63.9916 -7.33811 -90.5384 29.4889 -22.2836 TIMING: 118000 CPU: 372.181, 0.00316721/step Wall: 372.181, 0.0031672/step, 0.336076 hours remaining, 233.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118000 4062.8317 20396.2267 14949.3695 236.6109 -202679.2098 2805.0239 103.6622 0.0000 51830.0094 -108295.4755 297.8678 -160125.4849 -107945.1497 297.9839 -153.7101 -132.2377 766920.1597 -60.2941 -60.3949 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 -65.9486 100.642 -172.075 148.869 -55.5807 57.2098 -73.432 100.217 -28.4353 GPRESSURE: 118040 -142.566 125.065 -144.272 209.367 89.6732 165.326 -55.1351 154.009 -34.63 PRESSAVG: 118040 -39.4356 -36.9614 -110.77 -6.2596 14.6934 26.317 -35.0913 72.7876 32.1324 GPRESSAVG: 118040 -43.7308 -17.9919 -107.249 -6.76683 18.6416 26.737 -34.4559 62.0385 32.0491 TIMING: 118040 CPU: 372.363, 0.00455108/step Wall: 372.363, 0.00455108/step, 0.48287 hours remaining, 233.566406 MB of memory in use. ENERGY: 118040 3984.1212 20369.8340 14895.8797 228.8283 -202832.2264 2960.1207 102.0119 0.0000 51958.3200 -108333.1105 298.6052 -160291.4305 -107967.7048 298.5780 -49.9882 -29.1742 767572.8637 2.4634 2.3200 PRESSURE: 118080 -90.5649 15.1711 -111.595 63.2372 193.083 -15.9415 -4.36999 12.0145 23.4979 GPRESSURE: 118080 -64.6175 29.4611 -121.879 -1.78516 117.941 -77.4094 117.335 60.0624 135.78 PRESSAVG: 118080 -29.0025 84.3462 -76.8375 127.511 22.1384 -37.2723 25.9708 -6.47264 37.1668 GPRESSAVG: 118080 -30.4959 72.8369 -83.1937 123.77 19.818 -34.3942 25.2475 4.52394 41.6862 TIMING: 118080 CPU: 372.488, 0.0031223/step Wall: 372.488, 0.0031223/step, 0.331241 hours remaining, 233.566406 MB of memory in use. ENERGY: 118080 3895.9470 20332.5178 14889.6777 236.9668 -202898.8432 3170.0337 112.8285 0.0000 51845.7026 -108415.1691 297.9580 -160260.8717 -108069.8617 298.1618 42.0052 63.0347 766770.3260 10.1009 10.3361 PRESSURE: 118120 -574.57 164.016 42.3045 166.396 144.424 -157.448 135.587 -172.232 -63.8391 GPRESSURE: 118120 -512.47 222.498 -37.6094 150.302 192.742 -163.77 139.237 -177.301 -65.385 PRESSAVG: 118120 -80.8349 -64.9948 -72.5077 -32.2399 42.6256 -99.924 39.8036 -96.9529 30.7836 GPRESSAVG: 118120 -80.6702 -54.2749 -78.8501 -30.3391 43.8313 -110.047 53.4566 -103.06 28.5804 TIMING: 118120 CPU: 372.612, 0.00310238/step Wall: 372.612, 0.00310238/step, 0.329094 hours remaining, 233.566406 MB of memory in use. ENERGY: 118120 3877.5294 20375.5887 14864.9880 243.1586 -202649.5910 2981.8522 111.9866 0.0000 51745.4941 -108448.9935 297.3821 -160194.4875 -108098.4902 298.3319 -164.6617 -128.3709 767148.1985 -2.4752 -2.7528 PRESSURE: 118160 -325.402 -95.7589 84.9123 -136.35 110.164 -92.9725 97.2936 -55.1521 35.8842 GPRESSURE: 118160 -258.891 -129.532 105.136 -81.1114 136.571 -173.502 59.2841 32.724 19.013 PRESSAVG: 118160 -148.256 96.2609 -38.4648 81.777 184.79 -36.8858 9.63026 -23.6166 12.1562 GPRESSAVG: 118160 -146.256 91.7505 -26.1567 76.4275 185.87 -34.7749 -11.0386 -26.2053 9.7618 TIMING: 118160 CPU: 372.735, 0.00308304/step Wall: 372.735, 0.00308304/step, 0.327008 hours remaining, 233.566406 MB of memory in use. ENERGY: 118160 4016.6743 20391.7089 14851.7719 229.2986 -203095.8165 3057.6345 107.3431 0.0000 51974.0522 -108467.3330 298.6956 -160441.3852 -108104.7900 298.0324 -59.7846 -34.4359 765803.8351 16.2299 16.4586 PRESSURE: 118200 -45.7817 273.95 112.904 193.866 -131.946 -84.7273 137.434 -13.3416 -97.4829 GPRESSURE: 118200 -85.414 240.708 82.0397 168.744 21.4772 -28.8114 184.99 -33.8545 -125.305 PRESSAVG: 118200 -46.022 34.7096 125.604 -36.4426 171.169 -148.836 134.206 -95.8028 -12.4327 GPRESSAVG: 118200 -51.7691 35.7231 126.731 -33.3334 170.241 -147.481 144.417 -88.7656 -5.42531 TIMING: 118200 CPU: 372.858, 0.00307201/step Wall: 372.858, 0.00307201/step, 0.325804 hours remaining, 233.566406 MB of memory in use. ENERGY: 118200 3984.6024 20446.7489 14863.0087 248.9003 -202830.8924 2903.5800 103.7687 0.0000 51812.9811 -108467.3023 297.7699 -160280.2834 -108107.0974 298.5569 -91.7368 -63.0804 766497.9321 37.5713 37.6821 PRESSURE: 118240 -229.377 53.5461 163.799 -29.4222 -166.817 43.0364 245.256 119.072 -322.346 GPRESSURE: 118240 -263.36 44.0976 174.217 -124.481 -113.197 -36.8215 264.34 244.168 -270.119 PRESSAVG: 118240 -106.303 72.8321 79.5617 -7.92185 42.7242 94.0178 147.894 173.454 -34.2703 GPRESSAVG: 118240 -101.489 70.0961 74.7352 -8.03183 40.0607 103.274 137.48 178.252 -36.722 TIMING: 118240 CPU: 372.982, 0.00308689/step Wall: 372.982, 0.00308689/step, 0.327348 hours remaining, 233.566406 MB of memory in use. ENERGY: 118240 3955.4946 20398.9108 14830.0069 241.4810 -202879.8029 2946.1663 104.6472 0.0000 51917.7370 -108485.3590 298.3719 -160403.0960 -108119.4425 298.1748 -239.5131 -215.5587 766679.7819 -32.6163 -32.7169 PRESSURE: 118280 -67.5222 -183.89 -291.102 -218.804 128.619 -259.701 -198.458 -238.05 61.4798 GPRESSURE: 118280 20.8751 -62.3267 -243.299 -340.951 55.859 -256.907 -135.33 -161.588 114.692 PRESSAVG: 118280 29.6569 -28.358 -38.8783 -93.5911 130.277 -48.8897 53.9442 -0.687287 15.2378 GPRESSAVG: 118280 32.7801 -23.338 -31.508 -89.3063 128.22 -54.7598 65.2199 -8.94513 14.7658 TIMING: 118280 CPU: 373.106, 0.00310377/step Wall: 373.106, 0.00310377/step, 0.329103 hours remaining, 233.566406 MB of memory in use. ENERGY: 118280 3933.1145 20455.4665 14799.5854 264.7274 -203153.6798 3370.4876 109.2343 0.0000 51685.1428 -108535.9212 297.0352 -160221.0640 -108188.3192 297.8632 40.8588 63.8089 766661.9008 58.3907 58.5885 PRESSURE: 118320 382.315 -186.884 320.769 -155.431 103.828 191.31 318.442 135.096 215.517 GPRESSURE: 118320 354.247 -178.474 264.09 -139.727 242.124 127.709 217.386 133.122 195.108 PRESSAVG: 118320 6.28073 -15.6947 23.3401 -15.5147 -47.8078 -13.9499 61.3961 -32.7739 -101.68 GPRESSAVG: 118320 7.24613 -30.5112 16.2015 -22.9282 -46.5815 -21.2604 58.8173 -22.6004 -103.453 TIMING: 118320 CPU: 373.229, 0.00307961/step Wall: 373.229, 0.00307961/step, 0.326507 hours remaining, 233.566406 MB of memory in use. ENERGY: 118320 3929.6353 20341.6082 14895.5690 237.8113 -203040.1031 3283.1831 112.7237 0.0000 51718.9766 -108520.5959 297.2297 -160239.5725 -108172.7353 297.7625 233.8867 263.8260 766997.0291 -47.7356 -47.5961 PRESSURE: 118360 234.488 17.8876 -49.8675 43.7439 308.278 -78.6778 -39.2512 -173.015 -187.943 GPRESSURE: 118360 278.034 -134.961 10.9307 -24.2258 334.179 -73.8869 -30.0773 -231.886 -183.114 PRESSAVG: 118360 -27.0951 -19.8297 -1.86497 7.53362 137.782 -83.0128 -0.174213 -163.889 22.4223 GPRESSAVG: 118360 -25.9251 -23.2178 1.70579 21.3597 138.244 -69.9964 5.52089 -183.426 20.1989 TIMING: 118360 CPU: 373.352, 0.00308454/step Wall: 373.352, 0.00308454/step, 0.326995 hours remaining, 233.566406 MB of memory in use. ENERGY: 118360 3997.3844 20409.8257 14908.4627 244.1088 -203060.0941 3089.8469 106.0523 0.0000 51733.3455 -108571.0678 297.3122 -160304.4133 -108217.6459 297.2527 118.2742 143.0331 767382.2093 44.3696 44.1725 PRESSURE: 118400 -250.994 -171.366 -17.161 -122.534 -97.7362 288.268 -73.9294 206.627 -175.296 GPRESSURE: 118400 -252.225 -89.385 44.2127 -90.8798 23.9516 361.047 -59.3662 67.5545 -222.704 PRESSAVG: 118400 -118.715 -94.7785 -7.78314 -53.803 7.38093 71.5048 -23.3615 -20.4087 -56.0622 GPRESSAVG: 118400 -120.693 -73.7077 -12.0986 -61.0013 8.91215 63.4487 -28.1939 -9.77259 -54.757 TIMING: 118400 CPU: 373.476, 0.00308105/step Wall: 373.476, 0.00308105/step, 0.326591 hours remaining, 233.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118400 3951.8487 20314.1600 14848.7070 257.6943 -202871.5033 2965.8566 113.7847 0.0000 51763.0659 -108656.3861 297.4831 -160419.4520 -108294.9918 298.1154 -174.6754 -150.3257 768362.7530 -55.7988 -55.5128 PRESSURE: 118440 -148.286 21.5017 87.0505 35.646 133.972 -133.536 -14.5644 -151.485 -123.06 GPRESSURE: 118440 -34.531 23.6382 61.1066 26.7658 101.312 -90.1375 3.56185 -27.5392 -116.709 PRESSAVG: 118440 33.3012 -11.699 14.4653 19.7456 104.746 35.397 -61.6631 -9.09781 52.4201 GPRESSAVG: 118440 34.9837 -24.7154 17.5363 23.1491 103.175 33.4349 -59.3113 -7.32356 52.93 TIMING: 118440 CPU: 373.601, 0.00312739/step Wall: 373.601, 0.0031274/step, 0.33147 hours remaining, 233.566406 MB of memory in use. ENERGY: 118440 3985.2050 20286.7942 14855.0374 249.1838 -202894.4895 2897.6741 124.2251 0.0000 51841.8571 -108654.5128 297.9359 -160496.3699 -108290.0378 297.6973 -45.7917 -16.6426 766838.8208 63.4891 63.6961 PRESSURE: 118480 -113.591 141.262 99.2624 146.246 97.2841 78.8639 -9.22993 119.661 -60.1688 GPRESSURE: 118480 -49.6702 119.572 -37.2264 124.735 160.098 22.6821 -54.1473 -23.7209 -99.9274 PRESSAVG: 118480 -27.234 41.0653 154.352 53.4907 42.7156 2.30811 58.2136 8.42961 26.9374 GPRESSAVG: 118480 -27.4778 40.2166 146.256 54.3931 43.4272 1.49352 66.6354 7.24658 26.121 TIMING: 118480 CPU: 373.725, 0.0031035/step Wall: 373.725, 0.0031035/step, 0.328902 hours remaining, 233.566406 MB of memory in use. ENERGY: 118480 3959.5063 20429.2056 14834.2857 235.9038 -202998.1499 3075.4541 118.5326 0.0000 51624.2632 -108720.9986 296.6854 -160345.2618 -108353.3031 297.1614 -25.4919 3.5000 766684.1991 14.1397 14.0235 PRESSURE: 118520 -33.7977 179.801 -148.209 186.402 -89.8196 -197.358 -269.517 -143.484 -260.454 GPRESSURE: 118520 -63.3685 128.598 -91.1909 194.342 -36.6669 -133.553 -107.85 -110.975 -186.797 PRESSAVG: 118520 23.03 46.56 58.4449 46.2849 13.7934 -71.0274 -78.8412 -21.7068 6.32005 GPRESSAVG: 118520 23.9279 54.0446 65.8987 49.0248 7.79075 -65.5323 -88.0514 -25.6709 10.1075 TIMING: 118520 CPU: 373.849, 0.00310124/step Wall: 373.849, 0.00310124/step, 0.328628 hours remaining, 233.566406 MB of memory in use. ENERGY: 118520 3988.7719 20480.1256 14865.4379 244.1183 -202946.8026 2871.6702 115.2691 0.0000 51671.7604 -108709.6490 296.9583 -160381.4094 -108356.1234 297.0529 -128.0237 -95.6107 766724.6219 14.3811 13.9420 PRESSURE: 118560 238.501 -95.0663 357.825 -61.6807 -65.1286 43.1498 326.317 72.2854 -199.381 GPRESSURE: 118560 189.081 -132.95 234.353 -28.3141 25.7573 86.5927 238.263 -2.89499 -167.355 PRESSAVG: 118560 -32.569 -20.4954 166.805 0.576801 38.9526 -111.349 99.0416 -66.9769 -38.5458 GPRESSAVG: 118560 -48.2131 -22.8251 168.368 -3.07488 52.5343 -120.887 87.526 -57.3351 -35.2747 TIMING: 118560 CPU: 373.974, 0.00313896/step Wall: 373.974, 0.00313896/step, 0.33259 hours remaining, 233.578125 MB of memory in use. ENERGY: 118560 3948.9095 20426.5952 14782.5941 255.6066 -202824.6353 2803.3920 114.7441 0.0000 51887.7379 -108605.0559 298.1995 -160492.7938 -108235.3853 298.0449 -8.6693 15.8277 766289.6176 -10.7207 -10.3178 PRESSURE: 118600 -59.6772 74.7722 -72.4143 113.485 213.187 -53.0262 -12.3388 -42.2379 219.185 GPRESSURE: 118600 7.2417 55.6682 -71.2655 54.076 168.12 -128.052 107.723 -36.9109 273.915 PRESSAVG: 118600 20.1578 -76.4088 -30.4516 -27.8349 -108.038 -58.9749 -17.8709 -33.1432 79.2606 GPRESSAVG: 118600 35.6129 -73.4007 -25.8215 -33.6257 -117.306 -48.2692 -6.2411 -39.1318 72.5825 TIMING: 118600 CPU: 374.099, 0.0031062/step Wall: 374.099, 0.0031062/step, 0.329085 hours remaining, 233.578125 MB of memory in use. ENERGY: 118600 3880.1231 20465.8266 14821.0578 256.7363 -203297.5447 3280.2738 120.2499 0.0000 51860.3359 -108612.9414 298.0421 -160473.2773 -108253.8600 298.4829 124.2316 149.7589 764687.9955 -2.8731 -3.0370 PRESSURE: 118640 -85.7834 40.4086 6.99339 21.6668 385.513 -69.6855 124.061 -125.802 76.6233 GPRESSURE: 118640 -48.812 15.5288 -8.47066 -56.1361 415.28 -33.0019 -6.61658 -75.293 105.5 PRESSAVG: 118640 -45.7512 -35.1225 -143.411 -25.5184 79.4843 -16.5841 -57.2286 -41.3965 -48.882 GPRESSAVG: 118640 -53.9742 -32.8487 -150.071 -30.9029 86.1514 -25.7367 -63.1941 -33.8425 -46.838 TIMING: 118640 CPU: 374.224, 0.00312866/step Wall: 374.224, 0.00312866/step, 0.331429 hours remaining, 233.578125 MB of memory in use. ENERGY: 118640 3965.4033 20410.4213 14860.8929 261.4454 -203167.6689 3171.1681 120.1481 0.0000 51675.9894 -108702.2004 296.9826 -160378.1898 -108351.6761 298.4068 125.4510 157.3225 764326.1200 -5.0496 -4.8870 PRESSURE: 118680 -82.9243 -203.46 -43.3735 -314.654 -72.9433 295.268 101.668 227.838 256.968 GPRESSURE: 118680 -107.567 -88.2149 87.0954 -243.438 60.8066 219.375 43.846 -42.6376 233.957 PRESSAVG: 118680 -33.6688 -12.3373 -79.1053 -86.0115 173.202 76.7845 63.8464 8.00042 -38.0095 GPRESSAVG: 118680 -28.3924 -5.40965 -78.2181 -86.6833 162.221 79.145 69.7844 -4.66288 -34.594 TIMING: 118680 CPU: 374.349, 0.00312799/step Wall: 374.349, 0.00312799/step, 0.331323 hours remaining, 233.578125 MB of memory in use. ENERGY: 118680 3946.0733 20386.7035 14837.7088 254.4942 -202719.4192 2746.8423 113.3148 0.0000 51708.7987 -108725.4835 297.1712 -160434.2823 -108363.5859 297.8598 33.7002 62.3989 765013.6227 33.8413 33.0781 PRESSURE: 118720 -131.84 -2.46727 -1.50616 -130.551 -98.98 180.782 81.0079 158.569 -389.376 GPRESSURE: 118720 -163.572 -136.846 -90.3141 -66.1885 -40.0703 242.168 13.3077 28.3541 -334.283 PRESSAVG: 118720 -82.6666 25.5395 -134.78 -95.4553 20.573 115.177 -7.66404 77.1976 9.30991 GPRESSAVG: 118720 -90.6427 5.76018 -138.203 -89.527 31.0478 131.726 -3.01276 82.0937 6.24135 TIMING: 118720 CPU: 374.473, 0.00309731/step Wall: 374.473, 0.00309731/step, 0.32804 hours remaining, 233.578125 MB of memory in use. ENERGY: 118720 3994.1195 20496.2878 14830.9660 268.1277 -202904.1309 2735.8993 114.1329 0.0000 51768.2400 -108696.3579 297.5128 -160464.5979 -108323.3922 297.0691 -206.7318 -179.3084 765146.8632 -17.5946 -17.7845 PRESSURE: 118760 -102.41 80.5385 -166.216 -31.2917 54.3398 -188.957 -153.148 -159.668 -430.155 GPRESSURE: 118760 -81.9658 107.913 -48.3026 -47.1569 24.2568 -299.303 -69.9633 -47.5498 -356.25 PRESSAVG: 118760 -8.20326 119.119 -67.1897 -12.2652 15.0735 35.2168 -30.5727 33.099 -41.5894 GPRESSAVG: 118760 0.257641 120.608 -63.8063 -9.29179 7.08383 17.7155 -34.738 36.6609 -43.9104 TIMING: 118760 CPU: 374.597, 0.00310958/step Wall: 374.597, 0.00310958/step, 0.329304 hours remaining, 233.578125 MB of memory in use. ENERGY: 118760 3938.8623 20548.4497 14807.1721 244.5590 -202740.2457 2734.5881 115.5579 0.0000 51787.1364 -108563.9201 297.6214 -160351.0565 -108205.1627 297.4421 -159.4084 -137.9864 765522.5067 -11.5730 -12.1897 PRESSURE: 118800 162.674 123.336 -77.7604 41.614 -67.2937 -118.087 -66.1869 -64.4022 84.5866 GPRESSURE: 118800 156.342 126.598 -160.5 -53.1131 43.6495 -35.657 64.3189 -63.9204 55.9229 PRESSAVG: 118800 -30.2706 34.5349 -65.1009 -59.601 -17.4466 -89.5318 -66.7863 -42.4963 22.5494 GPRESSAVG: 118800 -27.9802 45.7142 -67.3428 -65.9628 -16.0882 -78.419 -67.9707 -49.3809 21.6575 TIMING: 118800 CPU: 374.72, 0.00306738/step Wall: 374.72, 0.00306737/step, 0.324801 hours remaining, 233.578125 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: 118800 3890.4443 20439.1224 14875.1871 250.4106 -203313.1565 3175.0054 115.1222 0.0000 51943.9113 -108623.9533 298.5224 -160567.8645 -108261.1087 298.1311 59.9888 85.3048 764809.5435 -8.3893 -7.4703 PRESSURE: 118840 -477.425 114.407 55.3012 70.0933 99.8197 71.7767 82.552 23.0301 53.7349 GPRESSURE: 118840 -340.584 168.572 55.8444 13.1581 71.0992 22.6363 119.408 -85.6548 28.7714 PRESSAVG: 118840 -48.7951 132.517 -28.2409 67.4412 57.4423 24.0335 0.774946 18.5295 53.171 GPRESSAVG: 118840 -53.3026 128.608 -27.5115 73.0879 59.5454 9.387 -3.13494 33.9611 54.3904 TIMING: 118840 CPU: 374.844, 0.00309031/step Wall: 374.844, 0.00309031/step, 0.327196 hours remaining, 233.578125 MB of memory in use. ENERGY: 118840 4001.4640 20555.9607 14874.8322 234.5595 -203106.0516 2948.8743 108.7378 0.0000 51880.9867 -108500.6365 298.1607 -160381.6232 -108153.0374 298.3118 -107.9568 -80.2378 764847.9012 20.6061 20.2111 PRESSURE: 118880 156.094 8.34262 66.1825 30.7169 -319.74 116.356 91.5415 29.9058 -198.68 GPRESSURE: 118880 131.68 -46.9549 25.3852 166.676 -169.485 116.084 54.0243 -3.79453 -242.646 PRESSAVG: 118880 -12.3273 -64.9526 13.9109 -74.5663 19.8215 102.077 41.7287 22.6102 -42.6511 GPRESSAVG: 118880 -11.9508 -70.5525 16.7976 -67.7379 14.8204 103.73 44.888 19.1058 -37.9741 TIMING: 118880 CPU: 374.968, 0.00310067/step Wall: 374.968, 0.00310067/step, 0.328257 hours remaining, 233.578125 MB of memory in use. ENERGY: 118880 3972.4041 20378.9590 14817.3371 263.5942 -202958.7688 2925.5503 102.4615 0.0000 51944.7276 -108553.7351 298.5271 -160498.4627 -108185.6458 299.0034 -120.7752 -93.4837 764046.2307 -11.7190 -11.7015 PRESSURE: 118920 79.7662 -180.266 386.636 -104.466 9.49444 -90.3801 294.713 -107.28 -48.6546 GPRESSURE: 118920 181.932 -73.9758 319.673 -70.069 -4.33364 -16.4937 289.538 -93.8705 -64.9356 PRESSAVG: 118920 122.223 38.4828 99.9523 89.4144 21.0343 83.3959 71.7671 18.5867 -4.5613 GPRESSAVG: 118920 119.731 49.2522 86.0277 85.0129 27.7933 97.5932 84.2631 -1.56357 -7.61614 TIMING: 118920 CPU: 375.092, 0.00310066/step Wall: 375.092, 0.00310067/step, 0.328223 hours remaining, 233.578125 MB of memory in use. ENERGY: 118920 4003.9988 20340.9781 14905.9854 249.9514 -203157.4687 2812.5913 115.0109 0.0000 52082.0118 -108646.9410 299.3160 -160728.9528 -108283.9638 297.8230 13.5353 37.5543 763282.5603 46.2318 46.6361 PRESSURE: 118960 -402.935 36.7624 278.493 157.37 -153.251 77.1432 146.391 94.5986 -8.12924 GPRESSURE: 118960 -402.904 70.2234 285.706 86.6206 -69.0277 110.08 101.547 158.885 -14.668 PRESSAVG: 118960 -75.6256 -120.304 260.757 -10.1373 -59.5865 4.55642 132.616 9.63899 -20.9192 GPRESSAVG: 118960 -75.7441 -129.169 269.652 -9.99028 -60.7305 -2.50023 115.197 31.3309 -19.5982 TIMING: 118960 CPU: 375.216, 0.00310719/step Wall: 375.216, 0.00310719/step, 0.328879 hours remaining, 233.593750 MB of memory in use. ENERGY: 118960 3997.3653 20524.7796 14837.0963 247.3539 -202874.5018 2663.6790 112.0695 0.0000 51900.8517 -108591.3065 298.2749 -160492.1583 -108242.1239 298.0643 -188.1051 -162.2000 764268.3124 -52.0438 -52.0243 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: 119000 -175.416 -135.135 136.684 -120.61 45.9619 -200.273 44.6679 -108.525 -390.452 GPRESSURE: 119000 -133.924 -90.8069 126.252 21.319 27.1997 -161.182 46.1661 -85.3485 -330.491 PRESSAVG: 119000 -27.9696 -36.4775 119.839 34.0076 39.9469 -14.7548 5.03486 53.3351 -22.9411 GPRESSAVG: 119000 -27.3593 -32.5012 121.15 35.7069 39.5422 -8.44741 14.213 39.0792 -24.0281 TIMING: 119000 CPU: 375.381, 0.00411439/step Wall: 375.381, 0.00411439/step, 0.43544 hours remaining, 233.593750 MB of memory in use. ENERGY: 119000 3970.4039 20328.4080 14890.4507 238.7417 -203002.6772 3016.6488 110.7009 0.0000 51807.0757 -108640.2476 297.7360 -160447.3233 -108285.3362 298.0467 -173.3019 -145.7384 763295.1232 -3.6546 -3.9484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 PRESSURE: 119040 -114.404 -17.8961 -67.9283 -96.5691 -360.85 -188.106 -110.018 -79.2222 32.3971 GPRESSURE: 119040 -150.009 5.53151 -22.2627 -81.3227 -179.344 -185.617 12.8099 -142.183 -24.7203 PRESSAVG: 119040 135.094 -58.9825 78.8566 -96.2432 -37.712 -19.6718 11.4443 69.8442 76.1619 GPRESSAVG: 119040 137.969 -59.26 89.3349 -97.2243 -41.5123 -28.5053 1.42367 70.1148 76.638 TIMING: 119040 CPU: 375.508, 0.00318806/step Wall: 375.508, 0.00318806/step, 0.337368 hours remaining, 233.593750 MB of memory in use. ENERGY: 119040 4048.5450 20217.5508 14768.4967 234.3850 -202667.5563 2859.5612 106.8156 0.0000 51899.7316 -108532.4704 298.2685 -160432.2020 -108176.4807 298.3965 -147.6189 -118.0245 764523.6088 57.8481 57.6982 PRESSURE: 119080 -187.254 85.9772 -58.2148 50.2538 -267.717 -62.3792 -63.0852 68.1056 -228.66 GPRESSURE: 119080 -148.121 125.635 -24.7052 9.3325 -276.177 0.307471 38.2276 14.8765 -176.783 PRESSAVG: 119080 -10.2989 104.894 -56.6482 38.4151 -137.508 -52.8334 -71.0243 71.4989 -47.9651 GPRESSAVG: 119080 -12.071 101.481 -70.0817 38.2 -131.749 -51.4986 -59.2729 76.9573 -52.0139 TIMING: 119080 CPU: 375.633, 0.00312188/step Wall: 375.633, 0.00312189/step, 0.33033 hours remaining, 233.593750 MB of memory in use. ENERGY: 119080 3988.0004 20288.8966 14811.4595 230.7061 -202577.1228 2596.9064 108.6254 0.0000 51971.1652 -108581.3631 298.6790 -160552.5283 -108221.8989 298.3172 -227.8771 -200.3603 765123.7530 -65.2573 -65.2780 PRESSURE: 119120 81.1161 109.404 -24.4029 69.4936 -476.051 33.8663 2.98842 98.2368 345.279 GPRESSURE: 119120 30.9182 190.798 -41.6941 55.1421 -335.544 -40.3276 51.3735 -30.2663 314.205 PRESSAVG: 119120 -27.0377 -19.5775 -37.088 -51.8327 -14.3976 -37.4929 -28.544 67.1413 54.4337 GPRESSAVG: 119120 -23.4072 -14.7392 -39.2238 -53.53 -22.7989 -42.3782 -23.7693 71.1399 59.0762 TIMING: 119120 CPU: 375.758, 0.00312316/step Wall: 375.758, 0.00312316/step, 0.330431 hours remaining, 233.593750 MB of memory in use. ENERGY: 119120 3997.9118 20356.0916 14869.9399 247.9299 -202967.9793 2785.4753 121.7307 0.0000 52053.5900 -108535.3100 299.1527 -160588.9000 -108178.8727 298.4669 -16.5518 3.1932 765662.3254 4.3328 4.2900 PRESSURE: 119160 234.795 130.32 -117.332 86.2164 27.2206 -67.2081 -51.1431 -87.6722 12.1453 GPRESSURE: 119160 236.484 152.566 -72.0216 161.621 8.12109 -97.9174 4.59437 -128.281 115.836 PRESSAVG: 119160 87.6675 34.9345 35.9776 -2.5873 -137.531 -69.9623 81.0088 -50.6282 16.0703 GPRESSAVG: 119160 81.5638 30.7358 47.0296 -2.16234 -133.439 -66.2262 72.7579 -63.2158 18.1251 TIMING: 119160 CPU: 375.881, 0.00306822/step Wall: 375.881, 0.00306822/step, 0.324583 hours remaining, 233.593750 MB of memory in use. ENERGY: 119160 3920.3852 20488.3289 14869.8834 227.4962 -202997.0118 3049.3306 120.3000 0.0000 51829.3744 -108491.9131 297.8641 -160321.2875 -108129.5506 298.4721 91.3870 120.1473 766093.6143 -11.2644 -11.2502 PRESSURE: 119200 -144.953 -15.7045 -127.773 -53.113 -314.55 63.6079 -22.7374 30.892 -407.96 GPRESSURE: 119200 -244.688 76.2351 -215.494 -100.157 -169.372 66.0269 51.1521 18.908 -386.185 PRESSAVG: 119200 24.5091 -26.0221 -23.312 -71.2204 -42.3597 15.4385 76.0617 -14.8039 -9.70772 GPRESSAVG: 119200 25.3047 -24.7841 -25.1223 -71.9537 -38.8437 16.4562 74.5652 -20.8532 -14.671 TIMING: 119200 CPU: 376.005, 0.00309977/step Wall: 376.005, 0.00309977/step, 0.327887 hours remaining, 233.593750 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: 119200 3999.4969 20510.0712 14900.4014 243.0153 -202742.3701 2892.6948 107.1783 0.0000 51661.4205 -108428.0917 296.8989 -160089.5122 -108079.2816 298.2687 -289.1542 -266.7483 766912.3352 -9.1861 -9.4033 PRESSURE: 119240 -447.619 139.183 -123.022 151.136 219.807 205.823 -4.23748 103.542 79.9115 GPRESSURE: 119240 -325.411 243.548 -40.7081 156.7 127.3 264.119 142.016 29.6359 132.506 PRESSAVG: 119240 -45.268 41.5766 -76.523 30.9033 77.1977 94.9444 18.6062 17.9687 -15.3 GPRESSAVG: 119240 -45.7962 40.3259 -75.265 31.5176 79.614 93.6951 17.4911 31.3414 -17.3035 TIMING: 119240 CPU: 376.128, 0.00307485/step Wall: 376.128, 0.00307485/step, 0.325217 hours remaining, 233.593750 MB of memory in use. ENERGY: 119240 4018.1772 20421.8243 14875.0083 252.6694 -202707.4948 2968.0587 103.6892 0.0000 51627.0756 -108440.9922 296.7015 -160068.0678 -108086.3666 297.8950 -49.3001 -21.8685 766204.8807 5.5432 5.5047 PRESSURE: 119280 -184.084 -46.5336 -161.998 19.4389 -416.448 -146.481 -112.065 -181.413 -208.928 GPRESSURE: 119280 -248.434 -21.9707 -237.746 -28.3216 -282.22 -109.027 -235.393 -225.628 -214.996 PRESSAVG: 119280 -82.2128 -10.1792 -53.5654 28.5861 102.076 -4.96852 29.0841 -77.5149 127.469 GPRESSAVG: 119280 -79.5074 2.90558 -56.6417 16.1019 95.6507 -0.999795 35.7747 -82.9547 132.988 TIMING: 119280 CPU: 376.251, 0.0030777/step Wall: 376.251, 0.0030777/step, 0.325484 hours remaining, 233.593750 MB of memory in use. ENERGY: 119280 3998.4603 20423.7406 14868.2008 242.8446 -203021.6762 3012.3328 107.7459 0.0000 52033.7300 -108334.6212 299.0386 -160368.3512 -107982.9355 298.8550 -269.8201 -248.5500 766611.3917 49.1107 49.7104 PRESSURE: 119320 46.6147 23.8695 17.4298 87.4406 -157.244 -361.46 63.705 -290.877 -348.222 GPRESSURE: 119320 -10.0745 47.5963 -12.1129 42.7994 -134.249 -360.9 73.4517 -314.462 -236.37 PRESSAVG: 119320 -56.6865 -124.062 38.9308 -56.846 2.02294 -99.034 85.9702 -83.0987 -12.5692 GPRESSAVG: 119320 -55.7826 -129.848 38.7733 -52.0789 2.69424 -99.5948 78.4456 -77.3041 -13.9088 TIMING: 119320 CPU: 376.374, 0.00307389/step Wall: 376.374, 0.00307389/step, 0.325046 hours remaining, 233.593750 MB of memory in use. ENERGY: 119320 4072.6742 20352.5188 14880.8795 242.6244 -203253.0458 3075.8260 108.9891 0.0000 52194.2004 -108325.3334 299.9608 -160519.5337 -107969.4456 299.1578 -152.9503 -126.8976 765764.7432 -22.4109 -22.3324 PRESSURE: 119360 -127.701 -150.574 159.339 -107.486 5.27938 42.1655 168.386 145.425 -247.651 GPRESSURE: 119360 -90.9879 -174.263 159.192 -120.386 98.3198 -68.6746 264.971 109.698 -295.23 PRESSAVG: 119360 -48.1532 4.23901 -3.71852 60.4356 -14.769 -136.109 28.269 -40.5817 -35.9958 GPRESSAVG: 119360 -42.9169 -0.034129 -2.60931 65.305 -17.4617 -142.461 38.617 -46.292 -36.917 TIMING: 119360 CPU: 376.498, 0.00309832/step Wall: 376.498, 0.00309832/step, 0.327596 hours remaining, 233.593750 MB of memory in use. ENERGY: 119360 3982.3838 20463.1316 14848.0430 244.4091 -202941.1823 2904.4041 112.0959 0.0000 51949.1809 -108437.5338 298.5527 -160386.7148 -108060.8218 298.7356 -123.3575 -95.9660 765897.1405 -32.9726 -32.4318 PRESSURE: 119400 -20.3851 151.61 -0.537725 119.44 96.7363 -281.213 19.0988 -141.62 -67.288 GPRESSURE: 119400 10.6427 191.1 15.8987 54.3996 73.5957 -269.603 41.344 -29.9897 4.38472 PRESSAVG: 119400 2.3085 -1.4614 86.4514 -0.993009 7.89443 -127.816 102.929 -20.3609 3.48184 GPRESSAVG: 119400 -2.10861 -0.921582 85.2018 0.432557 10.7228 -122.155 90.5769 -10.6712 5.53123 TIMING: 119400 CPU: 376.622, 0.00310486/step Wall: 376.622, 0.00310486/step, 0.328253 hours remaining, 233.593750 MB of memory in use. ENERGY: 119400 3979.4445 20485.9174 14916.6275 249.1461 -203130.3448 3095.3699 113.3283 0.0000 51933.5237 -108356.9875 298.4627 -160290.5111 -107991.8950 298.9591 3.0210 29.5411 766479.8377 4.5616 4.7151 PRESSURE: 119440 93.4101 -219.317 90.1977 -290.512 -279.895 183.754 131.491 263.96 104.529 GPRESSURE: 119440 166.703 -181.385 179.335 -223.404 -222.743 97.6385 3.17947 252.029 75.6909 PRESSAVG: 119440 -26.3818 28.5069 22.0266 -24.1761 19.287 -86.7004 50.2335 42.8383 -41.0741 GPRESSAVG: 119440 -24.577 32.649 27.6341 -22.1981 20.8992 -79.8588 55.3465 26.6141 -43.1062 TIMING: 119440 CPU: 376.745, 0.00308813/step Wall: 376.745, 0.00308813/step, 0.32645 hours remaining, 233.593750 MB of memory in use. ENERGY: 119440 4043.7893 20338.8815 14794.2569 237.2675 -203175.3503 3270.4969 114.9613 0.0000 52060.5533 -108315.1436 299.1927 -160375.6969 -107952.0669 298.3528 -27.3188 6.5503 766563.4443 -16.0563 -15.5947 PRESSURE: 119480 17.1316 246.181 262.615 139.587 332.003 -105.52 291.215 -123.119 286.28 GPRESSURE: 119480 17.3714 268.528 256.609 34.3936 387.572 -135.512 344.167 -157.742 302.684 PRESSAVG: 119480 6.09919 130.969 91.3606 40.8936 -77.1597 31.9298 146.241 61.0213 29.2145 GPRESSAVG: 119480 5.22553 121.58 80.4161 44.147 -74.1542 19.3376 152.9 80.1398 28.6716 TIMING: 119480 CPU: 376.869, 0.00309559/step Wall: 376.869, 0.0030956/step, 0.327204 hours remaining, 233.593750 MB of memory in use. ENERGY: 119480 3958.4590 20397.1032 14838.9637 253.5406 -203243.8922 3401.0492 116.5463 0.0000 52002.0330 -108276.1972 298.8564 -160278.2303 -107903.7732 298.3667 211.8047 235.8758 766847.7447 -13.9487 -13.4190 PRESSURE: 119520 -104.306 139.676 -112.704 62.6989 -155.112 17.3065 -144.894 -51.6179 75.7799 GPRESSURE: 119520 -7.91286 198.226 -111.376 -29.0664 -108.438 -5.58415 -245.088 -144.282 14.739 PRESSAVG: 119520 -26.135 162.794 10.8066 61.1305 71.4827 -24.3548 -1.50393 -68.681 18.6432 GPRESSAVG: 119520 -29.3989 169.025 15.7499 54.4422 74.7731 -21.1044 -16.3399 -74.0026 18.4167 TIMING: 119520 CPU: 376.994, 0.00311255/step Wall: 376.994, 0.00311255/step, 0.328962 hours remaining, 233.593750 MB of memory in use. ENERGY: 119520 3978.0822 20545.2588 14870.3437 236.2511 -202972.4656 3298.1491 112.1810 0.0000 51742.3043 -108189.8954 297.3637 -159932.1997 -107832.6959 298.5343 -61.2128 -33.8708 768291.1339 21.3303 21.2636 PRESSURE: 119560 -37.6208 -116.426 23.3444 -134.795 64.4965 -67.1953 21.1882 -248.559 448.702 GPRESSURE: 119560 -72.6721 -52.2414 49.5382 -166.088 90.9686 -111.203 -102.34 -191.293 525.579 PRESSAVG: 119560 7.08558 -4.42689 1.41297 -50.6562 -68.2488 19.8378 -9.42374 -113.476 -29.9506 GPRESSAVG: 119560 7.86114 -2.31297 2.78485 -51.4103 -71.6695 22.917 0.971851 -118.151 -26.6807 TIMING: 119560 CPU: 377.117, 0.0030788/step Wall: 377.117, 0.0030788/step, 0.325361 hours remaining, 233.593750 MB of memory in use. ENERGY: 119560 3992.2665 20512.6871 14891.8211 249.5381 -202972.0101 3200.2482 102.5623 0.0000 51867.0087 -108155.8780 298.0804 -160022.8867 -107803.0722 298.6251 158.5260 181.2917 767691.8642 -30.3713 -30.1630 PRESSURE: 119600 38.3135 51.268 135.367 70.2479 -124.523 217.261 193.29 61.3549 63.2693 GPRESSURE: 119600 95.3357 11.8177 117.87 76.8988 -17.9115 200.375 106.821 20.022 -9.43988 PRESSAVG: 119600 108.418 35.3396 62.0258 37.1523 7.09339 77.7547 86.2803 -106.106 45.4794 GPRESSAVG: 119600 106.386 24.409 64.6964 49.8549 9.36347 77.0088 90.007 -110.466 44.8078 TIMING: 119600 CPU: 377.241, 0.00310141/step Wall: 377.241, 0.00310141/step, 0.327715 hours remaining, 233.593750 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: 119600 4012.7652 20548.5237 14839.9290 250.9807 -203160.0410 3239.6538 100.5432 0.0000 52191.4326 -107976.2127 299.9449 -160167.6453 -107610.6070 299.4444 -7.6468 22.6614 767689.4495 53.6638 53.5190 PRESSURE: 119640 157.8 -106.864 -97.6499 -75.0961 275.889 -303.709 -36.295 -354.02 28.0982 GPRESSURE: 119640 181.2 -76.0397 -52.618 -199.939 268.771 -210.229 -29.9137 -347.033 88.0074 PRESSAVG: 119640 -42.4136 -25.2491 -66.5057 -1.01843 -9.04034 -25.0068 -1.67472 -136.142 -45.696 GPRESSAVG: 119640 -36.9904 -19.8675 -72.6881 -8.67317 -13.937 -21.215 -0.206449 -128.678 -45.417 TIMING: 119640 CPU: 377.365, 0.00311344/step Wall: 377.365, 0.00311344/step, 0.328952 hours remaining, 233.593750 MB of memory in use. ENERGY: 119640 3966.3538 20503.7887 14886.1136 246.5894 -202647.2539 3185.5582 104.3219 0.0000 51779.2722 -107975.2561 297.5762 -159754.5283 -107621.8174 298.6652 153.9290 179.3262 766507.4204 -32.3833 -32.1148 PRESSURE: 119680 518.966 -18.0574 -127.674 37.5209 217.682 -83.3573 -77.7195 -46.7255 -132.588 GPRESSURE: 119680 470.82 -84.3016 -151.126 77.0731 162.428 -49.5792 72.0323 -137.915 47.5047 PRESSAVG: 119680 40.7972 -80.1688 -24.2108 -34.6115 31.6775 -83.5465 28.2992 -91.4136 -47.8944 GPRESSAVG: 119680 30.148 -89.276 -21.3008 -20.0153 34.219 -86.9554 26.0253 -82.7988 -39.5633 TIMING: 119680 CPU: 377.488, 0.00307705/step Wall: 377.488, 0.00307706/step, 0.325074 hours remaining, 233.593750 MB of memory in use. ENERGY: 119680 3919.2743 20535.9971 14860.0729 250.8684 -202705.7017 3148.0387 107.8077 0.0000 52094.5081 -107789.1344 299.3879 -159883.6426 -107426.9719 298.8088 201.3534 226.9177 766895.8912 8.1934 8.2679 PRESSURE: 119720 297.469 -25.5067 81.3421 11.4379 -45.5153 -287.937 101.216 -175.809 -198.098 GPRESSURE: 119720 286.224 -11.0898 45.7935 -168.956 26.7793 -253.496 102.769 -187.01 -193.588 PRESSAVG: 119720 -37.8631 -119.714 -37.6448 -68.786 -15.4685 -73.0074 0.885307 1.44549 -25.9683 GPRESSAVG: 119720 -29.19 -110.796 -34.1985 -89.8646 -18.1708 -71.0136 -5.10915 -5.75088 -31.5937 TIMING: 119720 CPU: 377.612, 0.00308317/step Wall: 377.612, 0.00308317/step, 0.325685 hours remaining, 233.593750 MB of memory in use. ENERGY: 119720 3898.8682 20617.6664 14868.4731 223.3540 -202688.7705 3031.5198 103.8171 0.0000 52155.1780 -107789.8940 299.7365 -159945.0720 -107431.7667 299.5012 17.9517 39.8053 766281.2242 -26.4333 -26.3182 PRESSURE: 119760 -199.182 110.543 30.3681 129.983 66.4238 -162.744 37.0878 -125.635 113.51 GPRESSURE: 119760 -151.324 119.57 -8.22253 234.057 47.2415 -84.659 0.114603 -30.3361 157.734 PRESSAVG: 119760 129.487 26.7944 40.6177 46.5578 -124.197 -71.0654 42.3974 1.5895 39.8617 GPRESSAVG: 119760 132.884 32.0432 35.0944 59.7327 -124.444 -71.0701 42.2194 1.09638 38.4303 TIMING: 119760 CPU: 377.735, 0.00308408/step Wall: 377.735, 0.00308408/step, 0.325747 hours remaining, 233.593750 MB of memory in use. ENERGY: 119760 3926.2698 20445.7029 14952.5582 245.6355 -202673.7662 2969.9306 109.7155 0.0000 52217.9703 -107805.9834 300.0974 -160023.9537 -107432.3173 299.7573 -6.4162 17.8839 766782.2974 15.0506 15.6236 PRESSURE: 119800 173.429 -56.9953 225.23 -52.7913 45.2947 215.519 250.326 221.828 -1.02303 GPRESSURE: 119800 130.916 -156.083 329.303 19.5595 85.2738 117.777 170.201 218.278 72.4771 PRESSAVG: 119800 -2.48072 31.2084 21.9183 47.736 37.6817 114.067 49.4771 141.167 -2.76842 GPRESSAVG: 119800 -3.10755 21.7794 20.7593 44.1588 37.0386 113.834 52.0501 138.26 -1.9827 TIMING: 119800 CPU: 377.859, 0.0030969/step Wall: 377.859, 0.00309691/step, 0.327068 hours remaining, 233.593750 MB of memory in use. ENERGY: 119800 4032.0514 20525.6145 14883.3811 256.9050 -202982.0196 3068.0578 120.0131 0.0000 52284.2086 -107811.7881 300.4781 -160095.9967 -107443.6233 299.8610 72.5667 96.2221 766014.8303 10.8108 10.6494 PRESSURE: 119840 -287.857 -99.0738 42.8655 -111.209 -256.246 149.859 16.6634 103.447 41.6004 GPRESSURE: 119840 -316.103 -85.275 4.67374 -68.0615 -198.871 179.59 125.039 174.694 87.6558 PRESSAVG: 119840 -20.6807 1.22914 188.204 -3.56308 -31.9021 127.964 180.21 117.836 -21.4994 GPRESSAVG: 119840 -20.5219 2.95141 194.672 -6.77717 -29.0405 132.525 190.667 119.941 -26.2495 TIMING: 119840 CPU: 377.983, 0.00308959/step Wall: 377.983, 0.00308959/step, 0.32626 hours remaining, 233.593750 MB of memory in use. ENERGY: 119840 3967.2380 20439.0935 14891.1286 263.7522 -202609.3849 2882.1446 107.4385 0.0000 52151.1528 -107907.4367 299.7134 -160058.5896 -107548.2736 299.6612 -167.5008 -142.4393 767119.2032 -24.6941 -25.2706 PRESSURE: 119880 -427.824 146.174 4.9136 137.814 -317.199 266.132 16.2838 106.329 562.633 GPRESSURE: 119880 -369.474 267.932 -7.90723 53.8717 -322.27 275.327 5.51089 161.031 573.456 PRESSAVG: 119880 51.2368 34.0014 15.594 24.4427 -100.43 126.801 -1.48514 25.6566 2.74999 GPRESSAVG: 119880 47.3802 38.1307 21.311 24.8941 -101.619 124.739 -15.4929 22.407 8.47408 TIMING: 119880 CPU: 378.107, 0.00311336/step Wall: 378.107, 0.00311336/step, 0.328736 hours remaining, 233.593750 MB of memory in use. ENERGY: 119880 3984.3893 20453.4644 14874.5755 267.8991 -202638.0049 2968.2805 110.3923 0.0000 51968.1960 -108010.8078 298.6619 -159979.0038 -107641.2815 298.8708 -60.7968 -39.4292 766699.7604 -15.4809 -15.2550 PRESSURE: 119920 195.759 -109.878 -312.624 -150.267 105.27 -147.077 -296.479 -245.646 -25.5777 GPRESSURE: 119920 238.288 -155.955 -311.879 -170.327 81.5817 -120.246 -238.22 -101.484 43.8832 PRESSAVG: 119920 98.5442 -70.8508 -16.0387 -94.6218 -57.645 190.556 2.03085 45.2753 -7.5633 GPRESSAVG: 119920 94.223 -70.3469 -32.7697 -100.061 -57.9743 188.047 8.86945 48.7974 -3.14018 TIMING: 119920 CPU: 378.231, 0.00309831/step Wall: 378.231, 0.00309831/step, 0.327113 hours remaining, 233.593750 MB of memory in use. ENERGY: 119920 3989.8243 20380.2735 14854.7889 249.1628 -202931.1037 3078.8874 113.9777 0.0000 52212.8318 -108051.3573 300.0679 -160264.1891 -107685.3932 298.8608 91.8171 121.2510 766589.4857 11.1120 11.0362 PRESSURE: 119960 277.475 -55.7216 87.3625 -65.7343 271.005 120.865 48.8308 92.4787 -189.979 GPRESSURE: 119960 261.111 -47.8304 110.126 21.9433 303.248 90.9386 71.819 64.2833 -133.645 PRESSAVG: 119960 -150.329 48.9125 -128.438 22.4588 49.3356 -2.98325 -133.404 -69.1987 -21.8461 GPRESSAVG: 119960 -147.759 46.8986 -115.673 23.0071 52.1881 -4.03692 -139.715 -71.9374 -25.0442 TIMING: 119960 CPU: 378.354, 0.00308528/step Wall: 378.354, 0.00308527/step, 0.325702 hours remaining, 233.601562 MB of memory in use. ENERGY: 119960 3977.3876 20537.2754 14859.6505 242.8311 -202720.8131 3000.4641 117.5369 0.0000 51959.2647 -108026.4027 298.6106 -159985.6674 -107671.8330 299.6382 119.5004 143.5713 766091.1293 -40.9466 -40.2050 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 11.0996 147.064 118.457 147.649 167.95 144.957 67.162 150.118 282.06 GPRESSURE: 120000 -28.8433 -42.5389 121.541 174.32 278.905 160.4 26.5122 109.053 274.747 PRESSAVG: 120000 -35.1308 -1.39354 40.0436 -4.10452 68.0141 57.283 -18.2679 50.2705 28.8468 GPRESSAVG: 120000 -37.3526 3.77508 38.7655 -1.62983 71.0727 57.8479 -9.69026 46.0076 26.5237 TIMING: 120000 CPU: 378.535, 0.00450478/step Wall: 378.535, 0.00450479/step, 0.475505 hours remaining, 233.726562 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: 120000 3939.2409 20498.8365 14898.4888 249.6699 -202756.5523 2958.9206 117.4984 0.0000 52065.8307 -108028.0666 299.2230 -160093.8973 -107669.6322 299.2702 153.7034 174.9363 766039.9927 20.5767 20.0812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 PRESSURE: 120040 -65.7525 -86.7218 19.4938 -41.5796 -378.553 143.443 -5.42554 90.7155 -107.386 GPRESSURE: 120040 18.1412 32.2299 90.5803 -34.2452 -421.662 140.161 -189.867 38.6558 -58.8606 PRESSAVG: 120040 -13.9661 -51.1778 -29.8138 -31.9842 -71.1547 31.0563 -71.776 22.0112 -47.1854 GPRESSAVG: 120040 -6.63111 -53.7949 -38.2707 -39.2431 -78.5086 30.0493 -87.4979 25.9135 -44.8395 TIMING: 120040 CPU: 378.661, 0.00316914/step Wall: 378.661, 0.00316914/step, 0.334485 hours remaining, 233.726562 MB of memory in use. ENERGY: 120040 4024.1791 20349.5675 14875.9824 256.1533 -202740.6665 2896.1620 113.1777 0.0000 52198.9585 -108026.4860 299.9881 -160225.4445 -107668.1857 298.8733 -183.8973 -154.1272 766351.9210 -44.1021 -43.3264 PRESSURE: 120080 -72.0963 9.85902 -169.163 48.81 -146.669 189.623 -89.5682 64.5685 -170.752 GPRESSURE: 120080 -143.826 -46.1816 -185.523 52.8442 -70.7521 106.254 41.0847 59.0566 -97.0069 PRESSAVG: 120080 99.989 3.79834 -35.1746 48.333 34.8601 147.372 -4.42571 50.9143 55.7505 GPRESSAVG: 120080 97.5548 -0.736025 -34.6071 51.4175 32.4413 147.759 17.9581 42.2011 59.6821 TIMING: 120080 CPU: 378.784, 0.00306328/step Wall: 378.784, 0.00306328/step, 0.323278 hours remaining, 233.726562 MB of memory in use. ENERGY: 120080 3921.5541 20592.0457 14872.6421 248.1622 -202832.3203 2975.7684 124.1972 0.0000 52066.3143 -108031.6364 299.2258 -160097.9507 -107677.2794 299.6203 -129.8391 -103.8615 766847.8061 63.5332 63.2261 PRESSURE: 120120 -301.915 -229.987 57.0303 -187.021 364.085 -20.4143 70.6402 -73.1207 172.954 GPRESSURE: 120120 -124.611 -231.151 39.5707 -130.655 342.662 -80.4616 142.758 -72.4372 105.229 PRESSAVG: 120120 -107.266 -49.3336 -35.6689 -8.84398 -7.99067 125.207 18.1102 30.9952 -11.986 GPRESSAVG: 120120 -108.052 -44.7527 -36.078 -1.82415 0.652115 122.877 5.84033 45.1938 -21.1972 TIMING: 120120 CPU: 378.907, 0.00306995/step Wall: 378.907, 0.00306995/step, 0.323948 hours remaining, 233.726562 MB of memory in use. ENERGY: 120120 3913.3759 20483.5678 14922.0665 250.4490 -202913.3808 3170.9781 114.6434 0.0000 52120.1468 -107938.1533 299.5352 -160058.3001 -107574.1136 299.4809 78.3747 107.7600 767139.6659 -42.4141 -42.8658 PRESSURE: 120160 141.064 64.9874 -154.691 77.8007 286.732 -118.739 -140.842 -39.0973 -0.210399 GPRESSURE: 120160 113.34 -63.9032 -39.5 57.1875 390.368 47.8795 -178.572 -120.064 17.5625 PRESSAVG: 120160 -22.5475 -18.2781 -32.2266 4.11333 46.5727 65.9453 -20.5803 87.1801 -82.6261 GPRESSAVG: 120160 -24.7565 -25.2479 -25.2971 3.40675 43.8638 71.9644 -15.9342 78.6999 -78.201 TIMING: 120160 CPU: 379.03, 0.00307274/step Wall: 379.03, 0.00307274/step, 0.324209 hours remaining, 233.726562 MB of memory in use. ENERGY: 120160 4035.0464 20647.8069 14930.6051 258.5259 -203253.7785 3295.9186 114.6973 0.0000 52083.7013 -107887.4769 299.3257 -159971.1782 -107530.7490 300.3895 142.5283 173.7570 765785.7970 -19.5336 -19.6979 PRESSURE: 120200 -63.5386 20.831 271.581 -0.130171 -221.429 -92.5188 282.09 14.0318 235.408 GPRESSURE: 120200 -35.9235 95.2799 225.782 -69.4816 -285.671 19.424 210.489 -34.6109 326.654 PRESSAVG: 120200 15.3131 9.75127 71.316 1.80693 -89.9523 -81.6627 94.9455 16.3476 59.5597 GPRESSAVG: 120200 17.4258 12.392 69.1841 3.15093 -91.6374 -81.8071 93.2093 29.333 58.4179 TIMING: 120200 CPU: 379.153, 0.0030806/step Wall: 379.153, 0.0030806/step, 0.325003 hours remaining, 233.726562 MB of memory in use. ENERGY: 120200 3950.7599 20549.7827 14878.0453 247.8966 -202879.6538 3001.9433 124.4627 0.0000 52167.2520 -107959.5113 299.8059 -160126.7633 -107600.2544 299.6632 -16.5198 1.6864 766697.3983 -5.0265 -5.2645 PRESSURE: 120240 -255.451 -39.3929 276.936 -61.5344 91.5161 -79.3774 251.978 -25.2823 154.591 GPRESSURE: 120240 -292.814 40.9579 237.451 -0.241435 210.429 -116.699 288.763 35.5308 178.7 PRESSAVG: 120240 50.054 -17.7774 88.0892 -39.8048 -24.9794 -67.2655 72.6138 12.1052 4.92263 GPRESSAVG: 120240 49.2232 -17.4376 93.4535 -37.7706 -23.9113 -71.0715 69.8907 7.08325 6.4498 TIMING: 120240 CPU: 379.277, 0.00310262/step Wall: 379.277, 0.00310262/step, 0.327292 hours remaining, 233.734375 MB of memory in use. ENERGY: 120240 4017.0123 20569.6636 14942.0779 258.7964 -202958.4150 3068.5310 127.4351 0.0000 52011.4743 -107963.4244 298.9107 -159974.8986 -107592.2880 299.4693 -3.1148 32.1049 765238.3620 9.9991 10.5872 PRESSURE: 120280 -87.0912 -30.4924 -198.315 -48.5943 157.986 -158.606 -201.711 -157.354 159.895 GPRESSURE: 120280 -4.49294 -71.9965 -220.384 30.2671 143.944 -198.321 -83.2902 2.52079 170.716 PRESSAVG: 120280 4.45929 52.7104 32.848 35.1731 127.668 59.4941 22.5179 90.3431 -14.2368 GPRESSAVG: 120280 5.20437 49.5419 31.2212 37.0968 132.861 55.4024 26.3769 91.2973 -22.4197 TIMING: 120280 CPU: 379.401, 0.00309476/step Wall: 379.401, 0.00309476/step, 0.326428 hours remaining, 233.726562 MB of memory in use. ENERGY: 120280 4013.2028 20585.6209 14904.0724 257.3921 -203271.8305 3362.1436 118.0198 0.0000 51921.2457 -108110.1331 298.3921 -160031.3788 -107764.5053 299.6886 76.9299 103.3890 764567.9602 39.2969 38.5485 LDB: ============= START OF LOAD BALANCING ============== 392.596 LDB: ============== END OF LOAD BALANCING =============== 392.597 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 392.598 PRESSURE: 120320 90.652 -6.36874 -85.1859 -10.4349 175.591 -100.542 3.42949 -190.44 -322.282 GPRESSURE: 120320 80.3062 -129.497 -144.688 -24.1945 152.894 -10.8486 -72.7605 -116.885 -213.159 PRESSAVG: 120320 -42.2124 -9.87557 58.4775 -21.7638 -29.8728 -18.9523 92.1616 -65.9112 25.5045 GPRESSAVG: 120320 -41.509 -0.207357 52.1118 -33.2134 -39.5496 -14.1547 89.8906 -67.7829 35.8968 TIMING: 120320 CPU: 379.527, 0.0031559/step Wall: 379.527, 0.0031559/step, 0.332843 hours remaining, 234.933594 MB of memory in use. ENERGY: 120320 3906.7085 20730.6715 14895.6152 259.5994 -203227.9599 3250.4797 115.0061 0.0000 51960.8351 -108109.0443 298.6196 -160069.8794 -107745.5318 299.2939 -18.6795 6.6803 765684.2338 -15.5269 -15.0539 PRESSURE: 120360 -117.813 85.135 -308.695 98.9499 -98.1082 118.102 -184.972 -41.5319 -236.195 GPRESSURE: 120360 -100.732 92.5907 -250.422 -9.21665 -56.961 72.3163 -183.379 -101.079 -215.231 PRESSAVG: 120360 33.4172 31.7059 -67.7979 35.4495 -27.0014 31.1009 44.46 -105.319 18.6875 GPRESSAVG: 120360 24.2836 25.2411 -62.2193 40.5604 -15.4306 33.681 41.8963 -107.587 14.6265 TIMING: 120360 CPU: 379.651, 0.00308822/step Wall: 379.651, 0.00308822/step, 0.32567 hours remaining, 235.394531 MB of memory in use. ENERGY: 120360 3956.3682 20546.6934 14859.7160 249.9568 -202851.8298 2755.6128 113.9138 0.0000 52117.8136 -108251.7552 299.5218 -160369.5688 -107892.4232 299.8355 -150.7053 -124.3081 765914.1209 8.3678 7.8265 LDB: ============= START OF LOAD BALANCING ============== 392.908 LDB: Largest compute 7020 load 0.030269 is 15.5% of average load 0.195403 LDB: Average compute 0.004362 is 2.2% of average load 0.195403 LDB: TIME 392.911 LOAD: AVG 0.195403 MAX 0.214911 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.395 MB LDB: TIME 392.912 LOAD: AVG 0.195403 MAX 0.214911 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.395 MB LDB: TIME 392.912 LOAD: AVG 0.195403 MAX 0.214911 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.395 MB LDB: ============== END OF LOAD BALANCING =============== 392.914 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 392.918 PRESSURE: 120400 -8.36951 -234.157 265.666 -243.696 -422.409 49.4215 334.468 -53.1867 224.622 GPRESSURE: 120400 62.1286 -224.008 296.965 -228.813 -392.506 -28.7601 145.652 -116.673 179.638 PRESSAVG: 120400 -97.9185 -93.7115 -54.6064 -90.7045 86.8159 60.4925 49.7224 -76.0678 -13.7441 GPRESSAVG: 120400 -87.3123 -94.3486 -55.8248 -93.6635 72.2682 58.1156 47.7 -72.8127 -7.96292 TIMING: 120400 CPU: 379.785, 0.00336928/step Wall: 379.785, 0.00336927/step, 0.355271 hours remaining, 234.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120400 3986.2485 20611.4088 14831.3307 245.7832 -202932.2349 2779.2012 112.4286 0.0000 52182.3491 -108183.4849 299.8927 -160365.8340 -107821.6466 299.5472 -68.7188 -50.2463 766371.1423 -8.2822 -7.6690 PRESSURE: 120440 2.21332 335.763 -5.72835 298.536 25.9557 -22.511 69.6342 -26.8545 107.481 GPRESSURE: 120440 29.7028 205.439 63.934 180.074 83.9706 45.3128 58.378 -82.5536 106.674 PRESSAVG: 120440 24.7527 9.3699 57.6081 -17.1256 162.436 57.4605 122.62 3.75575 -3.69259 GPRESSAVG: 120440 18.3556 5.92124 58.2111 -13.2507 176.774 62.3891 124.726 -7.81665 -12.2243 TIMING: 120440 CPU: 379.909, 0.00310338/step Wall: 379.909, 0.00310339/step, 0.327201 hours remaining, 234.937500 MB of memory in use. ENERGY: 120440 4051.1886 20385.7464 14865.7345 258.8453 -203117.6314 2971.9848 117.0158 0.0000 52262.7754 -108204.3405 300.3549 -160467.1159 -107841.4123 299.5330 45.2168 73.4491 765294.3982 61.1653 60.9684 PRESSURE: 120480 37.0752 -115.882 -18.4448 -123.565 -76.3996 45.0701 22.0366 50.3119 -264.559 GPRESSURE: 120480 58.102 -16.4494 5.32552 -1.32436 -95.8185 -24.0711 -69.9257 -23.5769 -179.821 PRESSAVG: 120480 -7.79249 8.76515 -106.979 -12.162 -56.8119 63.127 -43.6161 80.0246 30.2176 GPRESSAVG: 120480 -9.1137 12.5383 -100.812 -10.5841 -59.928 55.81 -46.3838 86.6212 35.4258 TIMING: 120480 CPU: 380.034, 0.00311279/step Wall: 380.034, 0.00311279/step, 0.328157 hours remaining, 235.027344 MB of memory in use. ENERGY: 120480 3950.3990 20505.8818 14807.1037 264.9767 -203215.6425 3086.2642 112.3350 0.0000 52263.2634 -108225.4187 300.3577 -160488.6821 -107854.8547 299.0525 -101.2946 -72.5123 765161.1260 -11.4622 -11.2053 PRESSURE: 120520 57.0522 3.07455 61.8161 17.6073 -86.0209 -70.9514 126.994 -94.1892 202.85 GPRESSURE: 120520 74.6038 -24.4997 85.4375 -4.21323 6.76147 -10.3987 206.467 -1.7554 174.011 PRESSAVG: 120520 41.4453 4.92446 -25.7567 5.09472 -91.3779 -23.163 24.2097 -28.1633 29.1471 GPRESSAVG: 120520 47.2236 3.16635 -29.3518 5.89733 -86.8129 -19.571 20.3073 -14.3941 19.9706 TIMING: 120520 CPU: 380.159, 0.00312761/step Wall: 380.159, 0.00312761/step, 0.329685 hours remaining, 235.027344 MB of memory in use. ENERGY: 120520 3973.0969 20578.6358 14823.0558 265.9616 -203109.7517 3182.6453 109.8606 0.0000 52049.0539 -108127.4419 299.1266 -160176.4957 -107758.7458 298.9210 57.9604 85.1256 766509.9684 -6.9285 -6.5396 PRESSURE: 120560 26.4601 2.46117 208.207 25.3314 394.741 102.911 242.098 82.097 188.46 GPRESSURE: 120560 124.19 -5.7978 192.317 -22.9508 352.738 68.0574 234.748 10.5511 225.185 PRESSAVG: 120560 71.1465 -38.5023 38.4814 -19.6648 38.0942 37.2348 89.1949 23.981 -30.3099 GPRESSAVG: 120560 71.0426 -25.216 36.8054 -25.1747 31.5045 40.2191 94.6348 7.89862 -21.7618 TIMING: 120560 CPU: 380.284, 0.00313413/step Wall: 380.284, 0.00313413/step, 0.330338 hours remaining, 235.027344 MB of memory in use. ENERGY: 120560 4005.1357 20493.3532 14863.8658 260.1157 -202890.9845 3013.5403 111.4851 0.0000 51996.0829 -108147.4059 298.8222 -160143.4888 -107786.0820 298.7177 203.2204 234.0378 766826.0051 26.3103 26.9285 PRESSURE: 120600 82.4877 -71.7699 109.533 -28.0367 -298.329 29.9841 111.251 -9.19751 -83.0874 GPRESSURE: 120600 117.858 -100.087 120.559 81.481 -311.401 -35.2164 143.38 45.2094 -19.6427 PRESSAVG: 120600 120.526 -4.15613 94.4692 28.5555 -65.6082 16.2794 108.784 -18.2275 -4.92364 GPRESSAVG: 120600 119.089 -4.65029 91.7 31.569 -63.2108 16.0424 112.681 -7.34756 -7.80419 TIMING: 120600 CPU: 380.409, 0.00312483/step Wall: 380.409, 0.00312483/step, 0.329322 hours remaining, 235.230469 MB of memory in use. ENERGY: 120600 4034.1635 20423.1755 14865.5222 250.4330 -203186.8843 3345.6145 112.3859 0.0000 52128.2568 -108027.3328 299.5818 -160155.5896 -107662.2928 299.0140 -99.6428 -71.0617 767021.8920 16.6649 16.0245 PRESSURE: 120640 12.2265 -162.989 -85.7541 -129.851 -134.431 -55.8834 -48.7885 -131.382 -234.682 GPRESSURE: 120640 60.9057 -152.835 -51.6729 -169.504 -118.123 30.907 -126.515 -114.614 -210.708 PRESSAVG: 120640 43.0933 -46.911 -77.0976 -10.0382 -74.6504 119.275 -56.8655 42.6811 -19.8464 GPRESSAVG: 120640 46.5877 -53.8896 -73.4256 -10.7403 -81.3676 119.438 -61.5738 36.7916 -15.3766 TIMING: 120640 CPU: 380.534, 0.00310592/step Wall: 380.534, 0.00310593/step, 0.327295 hours remaining, 235.230469 MB of memory in use. ENERGY: 120640 3946.6534 20472.2153 14844.8676 262.0100 -202860.6035 2981.0877 108.1704 0.0000 52134.9538 -108110.6454 299.6203 -160245.5992 -107744.3848 298.7250 -118.9623 -89.3084 766613.2705 -17.1345 -16.7188 PRESSURE: 120680 194.812 -89.5582 85.1408 -56.2653 -30.3173 -0.415221 179.074 -37.2993 98.8899 GPRESSURE: 120680 183.57 -115.181 109.679 -98.0468 -10.5736 -112.806 179.233 54.3273 166.37 PRESSAVG: 120680 29.5692 -54.2279 124.033 -21.6624 -1.16805 21.0158 182.155 -36.3428 -36.9945 GPRESSAVG: 120680 25.8625 -62.4783 124.485 -21.4287 2.65102 15.3046 173.443 -29.8097 -38.0162 TIMING: 120680 CPU: 380.658, 0.00310768/step Wall: 380.658, 0.00310768/step, 0.327446 hours remaining, 235.230469 MB of memory in use. ENERGY: 120680 3943.9349 20605.7778 14856.6860 261.0677 -202782.2570 3089.2730 122.2445 0.0000 51844.0447 -108059.2284 297.9484 -159903.2731 -107703.7936 298.8984 87.7948 113.1220 767026.4902 -2.8644 -3.1676 PRESSURE: 120720 255.16 205.794 -38.6882 172.786 43.0867 -145.867 60.2916 -111.012 -90.8638 GPRESSURE: 120720 245.448 181.565 37.7198 50.1851 148.008 -95.8429 119.08 -133.382 -95.4102 PRESSAVG: 120720 -29.1754 14.279 -42.3346 15.3999 -84.8883 83.0418 59.4361 80.9801 40.2428 GPRESSAVG: 120720 -27.5086 15.6511 -36.0524 13.1307 -81.7565 90.8502 64.5293 80.5752 37.3726 TIMING: 120720 CPU: 380.783, 0.00313102/step Wall: 380.783, 0.00313102/step, 0.329871 hours remaining, 235.230469 MB of memory in use. ENERGY: 120720 3906.3327 20449.0990 14754.9748 273.1256 -202965.3027 3011.5313 116.7926 0.0000 52314.7792 -108138.6676 300.6538 -160453.4468 -107769.6702 299.3140 69.1277 99.3487 766320.4042 -24.6070 -23.9642 PRESSURE: 120760 101.231 -168.169 62.0872 -182.589 26.9514 17.1427 167.056 40.5314 395.604 GPRESSURE: 120760 138.468 -65.9865 24.2846 -164.161 105.483 38.6794 139.106 81.5919 345.8 PRESSAVG: 120760 45.1002 100.931 -156.647 68.5652 13.877 7.88323 -46.2407 44.0978 -25.8121 GPRESSAVG: 120760 40.9564 101.001 -167.644 77.246 16.8915 5.31727 -41.6751 34.7517 -24.2261 TIMING: 120760 CPU: 380.907, 0.00310688/step Wall: 380.907, 0.00310688/step, 0.327293 hours remaining, 235.230469 MB of memory in use. ENERGY: 120760 3982.5925 20668.8836 14878.0304 260.9123 -203402.5816 3414.3233 113.5732 0.0000 51956.9305 -108127.3358 298.5972 -160084.2663 -107769.3300 299.4666 174.5953 196.5836 766250.9437 11.0550 11.2073 PRESSURE: 120800 260.475 98.9183 -290.321 159.964 -491.434 -208.884 -145.193 -227.04 -17.3429 GPRESSURE: 120800 296.874 121.934 -173.171 66.7814 -507.292 -191.439 -118.203 -58.9042 43.4347 PRESSAVG: 120800 117.437 59.5609 -6.70724 82.7681 -98.9911 -53.0403 110.666 -58.6597 -18.1841 GPRESSAVG: 120800 123.478 61.8859 -5.44202 75.172 -102.88 -45.1585 118.816 -55.1241 -19.1408 TIMING: 120800 CPU: 381.032, 0.00310797/step Wall: 381.032, 0.00310797/step, 0.327372 hours remaining, 235.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120800 4009.6163 20584.8896 14895.6485 253.2015 -202882.9441 2961.9018 123.3382 0.0000 51961.4595 -108092.8888 298.6232 -160054.3483 -107736.7204 299.2793 -82.7674 -55.6614 767295.6388 0.0872 0.4858 PRESSURE: 120840 108.018 -179.403 -9.77703 -76.7073 -241.744 235.117 182.541 156.724 -35.0393 GPRESSURE: 120840 133.579 -172.089 -44.1492 -94.0628 -188.624 111.593 -0.986211 245.675 -37.5513 PRESSAVG: 120840 235.065 -93.0392 -122.147 -7.07096 -91.1354 106.489 57.8371 59.0598 48.2979 GPRESSAVG: 120840 233.803 -86.0828 -121.186 -8.8911 -91.0225 93.0335 47.1222 57.0691 48.7086 TIMING: 120840 CPU: 381.157, 0.00312409/step Wall: 381.157, 0.00312409/step, 0.329037 hours remaining, 235.230469 MB of memory in use. ENERGY: 120840 4013.2455 20459.7916 14788.3814 256.3727 -203018.7523 3110.3511 131.0074 0.0000 52099.5557 -108160.0468 299.4169 -160259.6026 -107792.1688 299.4744 -56.2550 -30.8656 766016.2698 64.0760 63.8296 PRESSURE: 120880 264.636 -262.477 57.9529 -167.958 -120.17 134.88 153.359 109.346 235.951 GPRESSURE: 120880 301.266 -225.114 99.2557 -165.645 -58.6184 188.425 21.8616 -13.0847 225.595 PRESSAVG: 120880 142.042 -49.7251 -130.715 58.8983 -129.337 62.6903 9.65741 3.73739 11.3499 GPRESSAVG: 120880 137.28 -56.4877 -129.12 58.9605 -126.686 65.2478 15.0415 7.37463 13.2017 TIMING: 120880 CPU: 381.281, 0.0031108/step Wall: 381.281, 0.0031108/step, 0.327602 hours remaining, 235.230469 MB of memory in use. ENERGY: 120880 4014.3538 20518.6391 14865.9818 241.6748 -203032.2897 2975.4020 117.8261 0.0000 52271.5978 -108026.8142 300.4056 -160298.4121 -107664.0218 300.1578 126.8057 156.0811 765106.0401 8.0184 7.9320 PRESSURE: 120920 142.48 -176.802 238.164 -129.355 151.902 -46.7182 197.675 -11.5803 122.214 GPRESSURE: 120920 142.21 -179.859 141.759 -46.2237 234.925 -27.7309 237.247 75.5941 137.363 PRESSAVG: 120920 44.246 -93.0432 19.0589 -29.4308 -74.2419 -17.4058 56.0378 -17.2373 4.40007 GPRESSAVG: 120920 43.0607 -94.4428 16.6094 -16.229 -71.1866 -11.1006 58.1315 -8.18273 1.8246 TIMING: 120920 CPU: 381.406, 0.00311241/step Wall: 381.406, 0.00311241/step, 0.327737 hours remaining, 235.230469 MB of memory in use. ENERGY: 120920 3999.1999 20310.0504 14872.8126 265.6972 -203036.9340 3269.6185 98.5863 0.0000 52173.0283 -108047.9408 299.8391 -160220.9691 -107681.2058 300.1765 138.8655 171.4994 764737.9753 -8.5319 -8.7671 PRESSURE: 120960 287.073 103.01 239.852 121.738 -10.8577 -160.74 91.2583 -63.5556 -69.4262 GPRESSURE: 120960 343.572 -16.0987 314.631 128.603 -22.3528 -164.985 61.073 -41.8498 -1.95502 PRESSAVG: 120960 -52.2758 -23.8671 124.122 17.3493 -91.4853 -90.6945 10.8944 -18.2795 -1.08557 GPRESSAVG: 120960 -45.2636 -25.5145 130.573 14.6179 -97.7993 -92.7562 4.96866 -27.4495 -0.921887 TIMING: 120960 CPU: 381.532, 0.00315391/step Wall: 381.532, 0.00315391/step, 0.332071 hours remaining, 235.230469 MB of memory in use. ENERGY: 120960 4087.6494 20449.5726 14894.1760 253.4563 -203154.2348 3114.9343 114.3740 0.0000 52200.7322 -108039.3400 299.9983 -160240.0722 -107674.8324 299.9863 68.9297 106.4215 766420.0516 -48.2822 -47.9949 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: 121000 -33.7556 184.698 169.217 133.623 310.268 -75.5536 23.9141 48.9544 -191.888 GPRESSURE: 121000 -26.156 105.418 222.843 55.3571 336.773 -109.715 -135.616 -31.6066 -154.785 PRESSAVG: 121000 -31.8252 62.0943 121.95 40.8617 59.9523 -157.883 -23.7508 -38.1038 3.76204 GPRESSAVG: 121000 -28.5668 66.8358 120.551 27.187 55.3801 -162.595 -19.4369 -39.8539 4.74998 TIMING: 121000 CPU: 381.717, 0.00462039/step Wall: 381.717, 0.00462039/step, 0.486424 hours remaining, 235.230469 MB of memory in use. ENERGY: 121000 3981.4017 20624.6536 14878.3239 258.6564 -202998.9506 2902.1314 111.6836 0.0000 52181.0442 -108061.0557 299.8852 -160242.1000 -107701.7755 299.6641 28.2082 51.9439 766354.0462 10.6297 10.5211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 PRESSURE: 121040 -500.84 -7.84924 260.671 -48.3413 -73.1721 -190.912 173.799 -146.116 -279.557 GPRESSURE: 121040 -385.89 100.995 187.426 -81.3486 -109.232 -57.2985 97.1035 -270.327 -266.486 PRESSAVG: 121040 78.4811 46.0919 113.37 -2.15586 -27.3573 32.7812 -2.72642 112.083 -12.1055 GPRESSAVG: 121040 69.0233 55.7902 111.092 6.9994 -18.926 35.125 -3.18494 122.448 -10.8314 TIMING: 121040 CPU: 381.846, 0.00322592/step Wall: 381.846, 0.00322592/step, 0.339582 hours remaining, 235.230469 MB of memory in use. ENERGY: 121040 3993.9700 20391.4002 14869.4927 240.8281 -202557.0933 2740.2248 107.0818 0.0000 52027.4567 -108186.6389 299.0025 -160214.0957 -107814.2645 299.0128 -284.5230 -253.8693 767354.1551 13.0061 13.0886 PRESSURE: 121080 266.699 -122.522 76.5369 -140.777 -83.6272 9.26749 78.3305 -31.1579 -137.583 GPRESSURE: 121080 299.262 -186.974 77.9048 -175.474 -65.1333 -26.5822 76.5424 -58.9745 -105.268 PRESSAVG: 121080 15 12.0146 10.8437 -19.3186 -20.9151 -5.15611 -35.1408 -8.66441 -1.85719 GPRESSAVG: 121080 21.9097 5.57423 8.37969 -31.4115 -28.5111 -1.90917 -38.7421 -17.2481 -1.3888 TIMING: 121080 CPU: 381.97, 0.00311246/step Wall: 381.97, 0.00311246/step, 0.327604 hours remaining, 235.230469 MB of memory in use. ENERGY: 121080 4056.0855 20405.5149 14874.8133 243.7750 -203088.4594 3071.9132 103.0777 0.0000 52200.5826 -108132.6972 299.9975 -160333.2798 -107765.5262 298.9183 15.1630 42.9534 766379.6313 -2.5908 -2.6634 PRESSURE: 121120 -170.978 -67.7327 17.4033 -43.4996 141.995 -125.968 63.185 -230.574 39.7934 GPRESSURE: 121120 -58.9976 -53.1153 12.4251 -60.3992 77.3909 -105.932 174.544 -109.298 83.4746 PRESSAVG: 121120 1.14701 -57.3579 12.4071 -60.9123 -71.6102 -37.9112 45.2199 -121.289 0.142324 GPRESSAVG: 121120 1.74589 -54.5366 18.8982 -53.0532 -67.94 -41.2389 49.3248 -116.297 -4.54043 TIMING: 121120 CPU: 382.095, 0.00311131/step Wall: 382.095, 0.00311131/step, 0.327448 hours remaining, 235.230469 MB of memory in use. ENERGY: 121120 4010.2348 20485.1497 14828.3277 260.4749 -203116.1513 3114.1445 106.7413 0.0000 52143.5719 -108167.5064 299.6698 -160311.0783 -107807.2005 299.4020 3.6033 33.9559 766946.7454 -23.4403 -23.5782 PRESSURE: 121160 -58.7358 -80.2027 -246.625 -2.16896 -90.9353 18.6824 -211.636 -55.9657 204.218 GPRESSURE: 121160 -27.9587 -92.4637 -261.331 -84.2668 -77.7565 55.1879 -277.294 -57.9346 220.936 PRESSAVG: 121160 26.3041 -51.4387 5.76181 0.806449 45.9853 -1.98315 53.6282 -94.286 -0.668324 GPRESSAVG: 121160 16.9997 -61.1151 6.52399 4.6042 49.0832 4.2076 56.0346 -100.982 6.22394 TIMING: 121160 CPU: 382.218, 0.00307211/step Wall: 382.218, 0.00307211/step, 0.323288 hours remaining, 235.230469 MB of memory in use. ENERGY: 121160 3994.1381 20503.9519 14883.9388 285.8806 -203159.6675 3216.8018 116.8386 0.0000 52046.4535 -108111.6642 299.1117 -160158.1177 -107752.1102 299.3034 18.1823 38.4069 765994.4508 23.8737 24.1023 PRESSURE: 121200 -82.4254 -140.169 -280.148 -63.2451 -110.913 -110.609 -292.521 -106.587 -238.838 GPRESSURE: 121200 16.5985 -85.4847 -370.188 -36.0765 -55.3905 -80.3318 -319.604 -68.4957 -306.772 PRESSAVG: 121200 -35.2371 -44.7716 -172.33 39.3734 91.8097 20.6245 -163.155 -21.2207 27.9642 GPRESSAVG: 121200 -32.1941 -36.232 -174.838 34.2186 88.1969 19.9445 -170.749 -13.45 28.5213 TIMING: 121200 CPU: 382.341, 0.00309323/step Wall: 382.341, 0.00309324/step, 0.325477 hours remaining, 235.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121200 4044.7795 20348.7897 14930.5635 245.0360 -203076.0984 3147.7166 128.8275 0.0000 52053.4333 -108176.9523 299.1518 -160230.3857 -107813.1185 299.7659 -144.0589 -115.1880 766106.6238 28.1790 28.1747 PRESSURE: 121240 169.09 -57.4821 19.8413 -30.8988 75.2242 212.013 -13.3402 329.512 -255.914 GPRESSURE: 121240 161.307 68.5531 -32.9513 26.4539 99.2416 218.197 -10.1842 322.207 -180.866 PRESSAVG: 121240 131.691 -129.12 34.4199 -70.1066 57.5257 59.6356 0.705521 130.579 32.3933 GPRESSAVG: 121240 132.473 -128.929 36.3715 -66.1847 58.7397 56.0748 5.5711 115.615 29.8057 TIMING: 121240 CPU: 382.464, 0.00307221/step Wall: 382.464, 0.0030722/step, 0.32323 hours remaining, 235.230469 MB of memory in use. ENERGY: 121240 4051.0962 20551.5530 14858.2172 252.1848 -203055.9117 3114.7315 125.7088 0.0000 52060.1792 -108042.2410 299.1906 -160102.4202 -107678.3536 299.3906 -3.8667 26.5611 765025.1415 73.8699 73.6728 PRESSURE: 121280 36.8026 -9.25523 191.445 -12.0749 124.201 -122.547 172.631 -55.0845 367.682 GPRESSURE: 121280 117.172 -105.685 213.47 21.6228 79.2903 -142.111 124.927 -74.6004 410.402 PRESSAVG: 121280 49.631 62.9283 73.4592 70.9778 12.4707 135.939 40.2071 227.912 14.1178 GPRESSAVG: 121280 49.642 57.3471 66.632 70.9796 14.2515 130.921 40.1083 237.601 11.9015 TIMING: 121280 CPU: 382.588, 0.0030904/step Wall: 382.588, 0.00309041/step, 0.325111 hours remaining, 235.230469 MB of memory in use. ENERGY: 121280 3968.5392 20557.7964 14886.4838 231.9440 -203030.3638 3075.3267 126.2975 0.0000 52120.8266 -108063.1497 299.5391 -160183.9763 -107708.1300 300.0606 176.2289 202.2883 766086.5572 25.4065 25.2650 PRESSURE: 121320 232.644 -72.298 -85.069 -132.891 -156.369 136.598 -48.8418 147.818 107.834 GPRESSURE: 121320 177.971 -19.6018 -60.1597 -168.105 -16.6117 135.041 -120.194 162.038 110.747 PRESSAVG: 121320 83.8301 0.764013 16.4336 -22.2381 -90.0543 130.915 38.2571 176.902 -9.76559 GPRESSAVG: 121320 83.7151 0.375924 20.7029 -29.5695 -91.3515 135.991 35.5681 166.056 -8.61021 TIMING: 121320 CPU: 382.71, 0.00306271/step Wall: 382.71, 0.00306271/step, 0.322163 hours remaining, 235.230469 MB of memory in use. ENERGY: 121320 4010.8705 20406.8718 14939.7796 254.2172 -202824.4744 2924.0254 122.1234 0.0000 52121.4382 -108045.1482 299.5426 -160166.5864 -107683.3817 299.5414 61.3699 90.7023 766237.7467 -5.3299 -5.4155 PRESSURE: 121360 -245.567 112.103 -127.906 55.6955 118.12 11.5554 -37.6073 -37.8045 412.438 GPRESSURE: 121360 -175.403 150.318 -165.781 62.4472 160.593 12.8825 -21.1633 -149.146 379.888 PRESSAVG: 121360 49.8431 70.0274 10.2884 2.01351 53.031 206.831 72.4449 186.445 -1.04681 GPRESSAVG: 121360 51.1086 82.6944 10.9016 -0.808845 51.3568 206.232 73.8635 193.868 -1.99192 TIMING: 121360 CPU: 382.834, 0.00310304/step Wall: 382.834, 0.00310304/step, 0.326371 hours remaining, 235.230469 MB of memory in use. ENERGY: 121360 3978.3637 20527.6752 14890.1723 236.6717 -202890.5735 3064.9347 119.2627 0.0000 51985.8839 -108087.6094 298.7636 -160073.4933 -107718.9967 298.7253 94.9971 121.6926 767042.1404 33.9424 33.4912 PRESSURE: 121400 -22.6036 153.009 110.045 120.753 -42.1546 255.419 196.87 195.941 -202.294 GPRESSURE: 121400 -8.80378 105.369 95.6268 159.735 -2.5573 304.985 66.119 158.096 -167.647 PRESSAVG: 121400 -3.55526 15.0507 -52.2167 -37.6475 -37.3169 95.5183 38.7107 43.2106 56.5274 GPRESSAVG: 121400 -6.02584 2.17799 -53.8103 -32.3702 -38.2205 95.8447 40.6546 54.7109 60.7202 TIMING: 121400 CPU: 382.958, 0.00308769/step Wall: 382.958, 0.00308769/step, 0.324722 hours remaining, 235.230469 MB of memory in use. ENERGY: 121400 3971.3459 20567.4301 14864.0041 235.4182 -202582.5922 2805.8280 109.4368 0.0000 51932.3803 -108096.7487 298.4561 -160029.1290 -107738.8262 298.9505 -89.0173 -59.6693 768669.3023 5.2184 5.4913 PRESSURE: 121440 -29.4661 133.048 -112.338 139.799 5.21613 4.4625 16.8563 -59.7505 -231.87 GPRESSURE: 121440 -34.4481 137.761 -113.177 99.1183 20.918 33.1685 38.4294 -90.1279 -154.979 PRESSAVG: 121440 -30.4982 -1.40476 -94.4945 -4.09661 8.7352 73.0765 29.7149 -2.10383 5.37574 GPRESSAVG: 121440 -27.9187 -2.88485 -96.0976 6.92767 10.9583 73.4896 31.8763 -18.1174 1.69767 TIMING: 121440 CPU: 383.082, 0.00309616/step Wall: 383.082, 0.00309616/step, 0.325578 hours remaining, 235.230469 MB of memory in use. ENERGY: 121440 4020.1075 20439.1559 14860.8824 262.5961 -203211.6140 3477.0781 116.3510 0.0000 51967.4778 -108067.9652 298.6578 -160035.4430 -107700.4638 299.0916 -85.3734 -56.1698 768695.3911 -5.4624 -5.0876 PRESSURE: 121480 319.96 -77.2907 -116.358 -54.0049 325.574 70.6557 8.79599 65.4007 253.503 GPRESSURE: 121480 465.145 -79.5277 -101.804 -62.8923 327.342 74.1009 87.7794 39.3633 216.395 PRESSAVG: 121480 -100.962 -38.0827 -0.471413 -26.4536 -62.1198 59.931 129.284 13.4856 -17.994 GPRESSAVG: 121480 -100.452 -38.4114 4.62617 -33.0101 -65.7302 54.9175 138.131 20.3209 -15.3281 TIMING: 121480 CPU: 383.206, 0.00310466/step Wall: 383.206, 0.00310466/step, 0.326438 hours remaining, 235.230469 MB of memory in use. ENERGY: 121480 3944.5512 20245.8643 14887.0444 251.0052 -203356.4471 3636.3388 121.0221 0.0000 52186.4536 -108084.1676 299.9163 -160270.6212 -107723.6320 298.5319 299.6789 336.2938 768984.6452 -60.3587 -60.5036 PRESSURE: 121520 -70.2319 -208.734 -102.945 -141.353 288.198 80.792 -64.5665 112.662 498.335 GPRESSURE: 121520 -64.7555 -164.158 -136.59 -67.6468 293.952 114.076 -83.9544 18.868 555.768 PRESSAVG: 121520 8.48158 -43.9666 81.9237 0.827301 -4.42395 -127.829 153.223 -90.7506 17.5916 GPRESSAVG: 121520 11.0131 -36.5373 73.7477 1.48114 -4.86711 -122.764 143.282 -91.8901 17.7239 TIMING: 121520 CPU: 383.33, 0.0030924/step Wall: 383.33, 0.0030924/step, 0.325114 hours remaining, 235.230469 MB of memory in use. ENERGY: 121520 4009.8822 20437.4283 14886.3161 244.9112 -203176.3499 3342.7575 108.1286 0.0000 52217.6714 -107929.2546 300.0957 -160146.9261 -107560.1873 299.4451 238.7673 261.6549 768439.0621 7.2164 7.9566 PRESSURE: 121560 -8.89154 -174.188 39.7175 -108.622 93.588 -147.453 23.0482 -75.1846 -201.147 GPRESSURE: 121560 19.2427 -103.719 74.7899 -108.675 88.6134 -171.688 145.659 83.9726 -137.538 PRESSAVG: 121560 -69.9034 -27.5154 56.6918 47.2835 -18.6463 -46.5479 63.3555 -12.2575 78.7663 GPRESSAVG: 121560 -67.9272 -36.0011 67.674 46.0387 -21.4831 -42.855 53.6309 -13.8573 77.5125 TIMING: 121560 CPU: 383.453, 0.00308439/step Wall: 383.453, 0.00308439/step, 0.324238 hours remaining, 235.230469 MB of memory in use. ENERGY: 121560 3965.5967 20389.5333 14922.7467 251.1765 -202850.6672 3151.7881 120.6517 0.0000 52099.3662 -107949.8080 299.4158 -160049.1742 -107586.3284 299.4997 -38.8168 -9.8941 768073.0942 -3.2611 -3.9659 PRESSURE: 121600 259.094 -109.648 183.586 -89.4533 -604.194 -16.5015 129.046 54.1925 -274.247 GPRESSURE: 121600 229.236 -85.896 152.296 -45.2457 -449.747 -23.0321 148.882 -36.9285 -308.42 PRESSAVG: 121600 40.0546 -6.58009 110.981 35.1774 -2.94236 22.7181 80.0166 106.525 -55.5035 GPRESSAVG: 121600 33.41 -1.51137 102.296 44.9685 7.5296 14.0694 92.7133 97.9308 -57.6538 TIMING: 121600 CPU: 383.576, 0.00308063/step Wall: 383.576, 0.00308063/step, 0.323809 hours remaining, 235.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 121600 3913.1666 20450.4914 14927.0132 232.0346 -202898.5744 3035.8586 120.7919 0.0000 52208.6987 -108010.5193 300.0441 -160219.2181 -107647.1263 299.3811 -206.4491 -176.3102 768478.9993 -6.1304 -5.5714 PRESSURE: 121640 -190.934 156.631 116.831 159.03 236.223 123.903 51.8389 197.558 -352.274 GPRESSURE: 121640 -108.414 133.504 80.3269 46.0014 215.284 123.061 33.9806 172.914 -345.006 PRESSAVG: 121640 61.7553 1.79494 154.683 8.20606 32.2032 -22.4019 78.5666 49.1376 11.0482 GPRESSAVG: 121640 61.1512 -10.2932 160.147 -0.629378 28.7271 -21.4968 67.1713 63.1346 13.1183 TIMING: 121640 CPU: 383.699, 0.00307128/step Wall: 383.699, 0.00307128/step, 0.322792 hours remaining, 235.230469 MB of memory in use. ENERGY: 121640 4001.0914 20536.2039 14865.4512 261.5612 -202847.2460 3165.3731 121.9634 0.0000 52004.8144 -107890.7873 298.8724 -159895.6017 -107521.7973 299.5622 -102.3283 -79.3787 767385.9256 35.0022 34.3322 PRESSURE: 121680 68.9078 70.0876 166.79 44.4382 157.363 -213.392 139.678 -175.767 281.466 GPRESSURE: 121680 77.1371 34.5767 207.933 117.311 271.168 -165.206 112.696 -102.495 243.133 PRESSAVG: 121680 -138.114 4.21936 184.937 -13.3946 62.0441 -1.50187 148.977 54.0707 24.6915 GPRESSAVG: 121680 -137.12 13.1606 176.972 -11.2938 61.6917 3.43925 150.171 50.2807 25.0001 TIMING: 121680 CPU: 383.822, 0.00308142/step Wall: 383.822, 0.00308142/step, 0.323823 hours remaining, 235.230469 MB of memory in use. ENERGY: 121680 4040.9653 20535.4665 14840.4784 240.6378 -202822.8913 3153.9782 112.9103 0.0000 52000.2235 -107898.2313 298.8460 -159898.4548 -107534.6815 299.8715 169.2453 197.1461 767567.6151 -17.1261 -16.8094 PRESSURE: 121720 -74.0284 64.7277 60.6869 33.5141 -85.2428 163.698 44.2947 89.186 -388.068 GPRESSURE: 121720 39.177 16.7007 -18.5578 -32.4307 -69.8609 152.534 91.4291 31.1888 -430.097 PRESSAVG: 121720 -37.2774 -3.35175 37.5675 -20.9318 31.6245 -1.79117 7.6528 -21.3891 -61.4213 GPRESSAVG: 121720 -36.61 0.729801 47.0829 -24.0734 30.2073 -4.98525 8.26846 -15.1056 -59.8811 TIMING: 121720 CPU: 383.946, 0.00308646/step Wall: 383.946, 0.00308646/step, 0.324318 hours remaining, 235.230469 MB of memory in use. ENERGY: 121720 3953.7923 20649.2529 14882.9147 238.6743 -202953.0010 3190.8610 105.8878 0.0000 52080.4505 -107851.1674 299.3071 -159931.6179 -107493.0313 299.9375 -182.4463 -153.5935 767817.1112 -22.3581 -22.0946 PRESSURE: 121760 371.684 -76.5106 -183.437 -117.932 45.4752 57.584 -84.1254 -97.3036 -422.505 GPRESSURE: 121760 275.243 -130.977 -250.786 -50.4006 180.002 -7.22576 -197.222 -109.335 -374.112 PRESSAVG: 121760 42.5585 56.5582 -9.26476 11.2662 25.5679 95.5981 34.0876 -35.2135 -33.2773 GPRESSAVG: 121760 43.4222 36.6902 -15.1755 10.8907 24.256 87.3032 34.9235 -46.4889 -33.7554 TIMING: 121760 CPU: 384.069, 0.00308251/step Wall: 384.069, 0.00308251/step, 0.323869 hours remaining, 235.230469 MB of memory in use. ENERGY: 121760 3990.6075 20456.4739 14948.1469 248.2898 -203220.8300 3396.3281 113.8559 0.0000 52176.7509 -107890.3770 299.8605 -160067.1278 -107534.5137 300.1493 -1.7818 27.0444 766584.9610 11.6164 11.3076 PRESSURE: 121800 -26.7331 5.8064 -120.737 -24.4059 238.127 69.301 -23.3225 -91.5796 214.316 GPRESSURE: 121800 -0.254162 55.5471 -23.4239 -106.646 283.945 116.923 -79.1023 -12.658 216.856 PRESSAVG: 121800 73.3262 -20.2666 -14.5943 -55.3918 -105.503 38.223 93.3788 -127.045 52.205 GPRESSAVG: 121800 70.8575 -1.37189 -10.5016 -52.4152 -97.8428 45.4458 101.703 -125.033 47.635 TIMING: 121800 CPU: 384.193, 0.00308858/step Wall: 384.193, 0.00308858/step, 0.324472 hours remaining, 235.230469 MB of memory in use. ENERGY: 121800 3959.1294 20284.6380 14929.2040 235.4389 -202872.3792 3276.0762 118.0177 0.0000 52099.3650 -107970.5100 299.4158 -160069.8751 -107596.1182 300.0443 141.9032 166.8491 766274.5891 6.6759 6.8832 PRESSURE: 121840 99.835 83.057 -150.751 84.1187 -211.444 239.187 -47.4473 204.896 278.714 GPRESSURE: 121840 152.819 107.801 -88.6897 12.187 -112.698 152.858 -10.3224 149.442 193.183 PRESSAVG: 121840 15.0306 54.996 -38.6816 45.4442 -36.79 18.8879 60.8371 -81.1999 29.341 GPRESSAVG: 121840 16.6848 49.2736 -46.0506 41.5632 -43.3728 27.3571 61.6357 -79.8978 33.3547 TIMING: 121840 CPU: 384.317, 0.00310511/step Wall: 384.317, 0.00310511/step, 0.326175 hours remaining, 235.230469 MB of memory in use. ENERGY: 121840 3987.3731 20495.3156 14990.0444 240.9118 -203344.9067 3408.6046 113.2982 0.0000 52250.9719 -107858.3871 300.2871 -160109.3590 -107492.7846 299.6803 55.7017 77.7679 766565.4051 2.5272 2.2222 PRESSURE: 121880 212.474 -125.17 -106.409 -138.025 -24.5894 -183.641 -42.7733 -140.711 -91.656 GPRESSURE: 121880 212.246 23.4087 -70.6023 -129.198 61.748 -181.251 60.7193 -85.2021 -86.6403 PRESSAVG: 121880 1.29716 39.3027 -14.7406 31.5292 50.1515 -43.932 69.3082 -20.0808 2.55781 GPRESSAVG: 121880 4.8336 46.89 -5.13834 26.1857 53.9226 -48.1096 66.0462 -16.1206 -3.34164 TIMING: 121880 CPU: 384.44, 0.00307961/step Wall: 384.44, 0.00307961/step, 0.323461 hours remaining, 235.230469 MB of memory in use. ENERGY: 121880 3998.3668 20563.0878 14942.0668 248.2994 -202893.1780 2977.6098 109.4630 0.0000 52241.8811 -107812.4032 300.2348 -160054.2843 -107450.8023 300.5163 32.0761 62.4511 767170.4209 18.0022 18.4715 PRESSURE: 121920 -210.454 214.378 -107.27 200.769 -62.9456 -320.633 -68.8666 -207.742 -13.2769 GPRESSURE: 121920 -137.028 250.783 -131.74 173.895 -154.761 -317.743 -134.26 -192.059 79.6131 PRESSAVG: 121920 -86.1766 50.8163 -16.9617 41.8389 -27.597 -66.2837 28.73 3.51648 34.4373 GPRESSAVG: 121920 -89.7724 44.6471 -20.3147 49.3347 -30.9217 -65.7139 31.1079 -4.53042 40.7205 TIMING: 121920 CPU: 384.563, 0.00307969/step Wall: 384.563, 0.00307969/step, 0.323436 hours remaining, 235.230469 MB of memory in use. ENERGY: 121920 3934.4491 20517.8781 14938.8519 238.4312 -202862.9432 3067.5445 119.7770 0.0000 52343.4394 -107702.5721 300.8185 -160046.0114 -107329.7518 299.7904 -95.5588 -70.7256 766819.2176 -26.4454 -26.6579 PRESSURE: 121960 -59.505 54.3699 -24.2444 -7.03933 46.5238 -84.8186 51.4703 97.9033 43.9247 GPRESSURE: 121960 -29.1204 11.5513 -6.70801 92.8112 146.436 -101.361 -58.1443 111.211 7.49853 PRESSAVG: 121960 -3.4141 20.9985 -119.663 -20.0443 99.967 -132.698 -64.9554 19.5477 -19.201 GPRESSAVG: 121960 -2.43116 21.4576 -118.122 -24.0536 99.7921 -139.094 -74.1705 22.5837 -21.5009 TIMING: 121960 CPU: 384.687, 0.0030834/step Wall: 384.687, 0.00308339/step, 0.323791 hours remaining, 235.230469 MB of memory in use. ENERGY: 121960 4019.2997 20612.4443 14922.8621 238.6790 -202801.9584 3071.2171 130.3177 0.0000 52036.4274 -107770.7112 299.0541 -159807.1387 -107417.7615 300.0865 10.3145 41.6048 766822.4963 25.7840 25.2867 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES PRESSURE: 122000 130.749 3.38501 -46.7477 -55.6561 29.3576 -102.691 -30.1152 58.4001 -191.546 GPRESSURE: 122000 137.641 -3.18774 31.6822 -96.6152 92.8016 -105.395 71.9637 167.499 -191.959 PRESSAVG: 122000 -65.0339 93.5723 61.3147 28.2933 8.96306 -162.817 117.085 16.6013 20.2177 GPRESSAVG: 122000 -62.2217 97.0269 65.0814 28.8936 6.52459 -154.566 119.259 21.701 19.6743 TIMING: 122000 CPU: 384.895, 0.00520814/step Wall: 384.895, 0.00520814/step, 0.546855 hours remaining, 235.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122000 4104.2415 20516.8133 14946.5162 252.0679 -203204.8690 3392.9240 124.9243 0.0000 52187.1639 -107680.2179 299.9203 -159867.3817 -107329.9120 300.4115 -10.4799 12.8281 766652.5324 -11.9510 -12.0076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122040 166.117 32.5893 44.6982 4.69531 -65.0776 -56.6741 42.7347 13.2509 231.839 GPRESSURE: 122040 218.582 58.7417 -17.7032 65.895 14.7448 -59.7436 -161.916 -13.8368 154.811 PRESSAVG: 122040 -45.8207 100.493 -26.0126 52.1647 -13.4253 -144.351 -15.8662 -32.9381 -13.709 GPRESSAVG: 122040 -46.8891 102.548 -35.1691 41.1926 -15.4495 -155.882 -10.2789 -33.1619 -11.4929 TIMING: 122040 CPU: 385.029, 0.00334221/step Wall: 385.029, 0.00334222/step, 0.350896 hours remaining, 235.230469 MB of memory in use. ENERGY: 122040 3985.2244 20529.8536 14920.1213 239.9000 -203166.0119 3421.6087 123.7057 0.0000 52249.7982 -107695.8002 300.2803 -159945.5984 -107336.3663 299.8862 110.9595 129.3792 766870.3314 -24.3183 -24.6105 PRESSURE: 122080 -53.9973 -128.482 30.8764 -79.9334 -257.004 -192.818 25.8248 -199.156 280.78 GPRESSURE: 122080 -98.4955 -85.4117 69.635 -111.994 -194.346 -150.21 -37.6278 -176.242 348.966 PRESSAVG: 122080 14.2889 50.7097 9.1931 60.5576 4.78106 58.8892 1.40267 86.3254 -3.86676 GPRESSAVG: 122080 -2.85531 39.9151 22.789 78.1891 15.9503 63.0055 -8.01541 90.4836 1.88572 TIMING: 122080 CPU: 385.152, 0.00308925/step Wall: 385.152, 0.00308925/step, 0.324303 hours remaining, 235.230469 MB of memory in use. ENERGY: 122080 4046.7786 20615.8028 14865.3203 253.5633 -203377.1712 3398.2060 112.2316 0.0000 52359.7172 -107725.5514 300.9120 -160085.2686 -107362.5182 300.3177 -10.0740 18.7080 766557.6872 5.0677 4.9936 PRESSURE: 122120 86.8976 10.656 243.662 71.9172 -77.0512 149.786 149.235 85.2062 -501.089 GPRESSURE: 122120 146.086 123.136 226.227 97.6977 -101.312 176.195 123.87 112.262 -440.63 PRESSAVG: 122120 17.1912 -72.3768 38.8416 -15.8619 -31.4249 91.3453 -1.15617 72.0555 21.8365 GPRESSAVG: 122120 26.7113 -61.9359 32.1832 -24.4915 -32.6473 100.332 10.7326 66.7623 13.4219 TIMING: 122120 CPU: 385.275, 0.00307632/step Wall: 385.275, 0.00307632/step, 0.322911 hours remaining, 235.230469 MB of memory in use. ENERGY: 122120 3968.4107 20547.7036 14875.1603 247.1764 -202868.1834 3126.2087 115.6055 0.0000 52147.2667 -107840.6516 299.6911 -159987.9183 -107470.8043 300.2856 -163.7475 -131.9518 767683.1990 2.5343 2.4953 PRESSURE: 122160 120.43 112.86 145.757 177.948 227.532 72.2977 73.1985 -46.4508 152.561 GPRESSURE: 122160 187.678 35.0955 227.036 169.725 300.736 156.056 -42.1248 -32.8103 89.5638 PRESSAVG: 122160 -42.5999 9.70072 237.58 75.5537 -8.59548 45.4379 144.467 -49.2337 -27.9828 GPRESSAVG: 122160 -41.0332 13.169 237.087 69.9116 -8.51424 44.2391 140.609 -55.6086 -28.6475 TIMING: 122160 CPU: 385.399, 0.00309354/step Wall: 385.399, 0.00309354/step, 0.324684 hours remaining, 235.230469 MB of memory in use. ENERGY: 122160 4019.6086 20438.1880 14876.4948 256.2556 -202809.0538 3134.8591 121.5123 0.0000 52146.7658 -107815.3697 299.6882 -159962.1355 -107431.9876 298.9522 166.8410 192.6594 767099.3513 -26.3927 -26.0650 PRESSURE: 122200 -106.009 -143.535 -35.9772 -97.238 -89.0288 221.649 -98.6741 92.5976 361.11 GPRESSURE: 122200 -25.8232 -22.0081 -63.4099 -31.329 -43.6865 209.642 -192.422 67.0916 315.434 PRESSAVG: 122200 5.77588 17.8208 79.0326 77.4051 28.3015 95.9801 15.6942 -43.0997 50.7159 GPRESSAVG: 122200 10.057 8.69835 84.992 92.7655 20.2185 96.0776 10.9978 -36.8549 54.1552 TIMING: 122200 CPU: 385.522, 0.00308751/step Wall: 385.522, 0.00308751/step, 0.324017 hours remaining, 235.230469 MB of memory in use. ENERGY: 122200 4012.3477 20609.2291 14868.7798 217.6930 -202822.9851 3008.0414 109.8839 0.0000 52207.0903 -107789.9198 300.0349 -159997.0101 -107431.4878 300.1952 55.3575 81.9748 767670.4875 28.2644 28.1436 PRESSURE: 122240 -318.627 148.936 -54.0073 177.174 -377.555 45.0488 -104.214 -30.1882 -392.233 GPRESSURE: 122240 -263.703 69.3138 43.4789 115.38 -338.052 136.982 -59.5259 116.326 -425.735 PRESSAVG: 122240 62.5553 -30.7649 16.3268 2.13673 12.534 240.096 -34.4946 131.126 39.9532 GPRESSAVG: 122240 66.0773 -38.1374 15.6975 4.1099 12.0301 230.372 -38.9174 133.173 36.7303 TIMING: 122240 CPU: 385.647, 0.00310196/step Wall: 385.647, 0.00310196/step, 0.325499 hours remaining, 235.230469 MB of memory in use. ENERGY: 122240 4029.5245 20587.6443 14910.2402 254.4367 -203093.9628 3101.4209 114.9374 0.0000 52263.5816 -107832.1773 300.3595 -160095.7589 -107470.0479 299.9886 -362.8050 -342.4967 768359.4138 38.3475 38.2792 PRESSURE: 122280 201.161 -48.4168 -142.911 -3.64776 166.428 256.214 -209.404 246.644 -344.472 GPRESSURE: 122280 213.807 -27.5712 -33.5774 -46.779 180.096 244.589 -171.745 297.941 -281.945 PRESSAVG: 122280 52.746 70.213 3.79041 110.992 -29.0747 171.939 -49.9907 115.544 -24.8865 GPRESSAVG: 122280 54.2273 77.8265 6.97581 111.031 -28.452 177.248 -43.1551 108.482 -25.958 TIMING: 122280 CPU: 385.771, 0.00310808/step Wall: 385.771, 0.00310808/step, 0.326106 hours remaining, 235.230469 MB of memory in use. ENERGY: 122280 4076.6298 20562.9764 14781.2503 243.6768 -203370.8170 3404.7985 108.5888 0.0000 52213.8896 -107979.0067 300.0739 -160192.8963 -107621.6886 299.7363 7.7058 37.3194 766481.9705 -0.4050 -0.0609 PRESSURE: 122320 126.837 99.1476 66.906 132.217 83.0501 159.532 0.46039 185.327 -94.6398 GPRESSURE: 122320 46.8162 74.7353 96.8669 130.042 178.662 163.071 -63.8165 -38.9293 -45.3541 PRESSAVG: 122320 97.0537 -63.7749 -74.0788 -21.4847 -10.0226 31.6109 -138.572 51.8562 1.32388 GPRESSAVG: 122320 84.117 -57.7997 -75.0166 -30.3016 -2.79612 37.1818 -138.885 52.5494 6.69539 TIMING: 122320 CPU: 385.894, 0.00308796/step Wall: 385.894, 0.00308796/step, 0.323961 hours remaining, 235.230469 MB of memory in use. ENERGY: 122320 4004.7464 20626.4240 14946.7978 235.1894 -203350.1173 3201.6621 110.2462 0.0000 52173.3849 -108051.6666 299.8412 -160225.0514 -107691.1600 299.9421 38.4157 60.0413 766970.7495 29.4516 29.3387 PRESSURE: 122360 -62.8157 99.7497 -61.8363 60.0713 289.363 -8.13363 -133.412 -2.49558 -46.5678 GPRESSURE: 122360 83.6959 160.798 46.5224 -40.4823 212.683 -77.9434 -106.56 40.0773 -37.8967 PRESSAVG: 122360 -74.7943 16.9323 49.965 18.6942 6.591 26.603 -29.5643 51.1496 27.0885 GPRESSAVG: 122360 -72.7427 14.4677 46.4218 29.1692 2.92651 20.2753 -27.9819 50.7473 29.3774 TIMING: 122360 CPU: 386.017, 0.00306794/step Wall: 386.017, 0.00306794/step, 0.321826 hours remaining, 235.230469 MB of memory in use. ENERGY: 122360 3965.9251 20439.9501 14834.8506 246.9090 -202994.1393 3107.3209 107.4750 0.0000 52267.7904 -108023.9182 300.3837 -160291.7086 -107643.6684 299.1239 59.9932 86.1608 767525.1109 -13.7049 -13.4796 PRESSURE: 122400 -34.6915 -32.4183 98.0598 -102.642 0.96325 105.726 18.5778 123.539 -30.8668 GPRESSURE: 122400 -36.5409 12.106 28.0292 -226.428 70.0351 108.004 -22.2361 281.556 -27.3494 PRESSAVG: 122400 -51.6699 69.6581 -26.9308 6.0669 94.0238 76.9409 -104.105 81.9445 -30.6384 GPRESSAVG: 122400 -50.0144 65.6548 -38.8642 -3.90164 95.8152 76.2206 -102.38 84.611 -35.0227 TIMING: 122400 CPU: 386.141, 0.003094/step Wall: 386.141, 0.003094/step, 0.324526 hours remaining, 235.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122400 3957.3557 20575.2947 14856.1428 251.6760 -202890.5249 2950.0463 124.1365 0.0000 52212.6533 -107963.2197 300.0668 -160175.8730 -107603.1777 299.1132 -21.5317 2.0483 767263.0675 3.9052 3.5927 PRESSURE: 122440 -201.755 75.5886 -272.489 -26.1436 182.425 -207.749 -227.603 -186.736 26.3953 GPRESSURE: 122440 -129.898 189.763 -299.898 11.7766 180.117 -157.778 -121.508 -205.94 47.0518 PRESSAVG: 122440 -116.384 96.9431 118.376 20.5152 58.8391 -43.4691 88.0907 -22.7364 -40.3321 GPRESSAVG: 122440 -117.065 102.185 123.847 21.3762 57.5785 -39.2385 88.1403 -17.4616 -36.8689 TIMING: 122440 CPU: 386.264, 0.00307076/step Wall: 386.264, 0.00307077/step, 0.322055 hours remaining, 235.230469 MB of memory in use. ENERGY: 122440 3988.5177 20581.3487 14896.8093 237.2597 -202844.4842 2962.4904 120.9528 0.0000 52082.9360 -107974.1697 299.3213 -160057.1058 -107616.4111 299.6047 2.3550 32.4238 766961.3976 -32.6258 -32.1183 PRESSURE: 122480 137.843 436.576 28.3834 324.309 78.9793 173.817 118.078 205.193 602.47 GPRESSURE: 122480 121.734 392.418 -46.8586 241.197 130.065 127.495 88.6811 -56.6586 646.526 PRESSAVG: 122480 -11.4382 199.957 -47.3087 89.1647 42.7087 -10.948 35.6072 17.7933 -91.5916 GPRESSAVG: 122480 -9.16437 198.876 -43.4704 93.2052 40.7908 -10.5273 36.3376 7.76916 -92.499 TIMING: 122480 CPU: 386.388, 0.00310949/step Wall: 386.388, 0.00310948/step, 0.326081 hours remaining, 235.230469 MB of memory in use. ENERGY: 122480 4004.6630 20496.1034 14835.6993 240.9593 -203203.0977 3256.9949 121.9275 0.0000 52202.3144 -108044.4360 300.0074 -160246.7504 -107680.0709 300.1618 273.0973 299.4419 766790.1401 -20.1070 -20.2908 PRESSURE: 122520 20.0394 107.487 94.8471 41.4329 218.888 126.91 176.109 111.221 361.74 GPRESSURE: 122520 111.561 114.788 42.6177 13.8434 293.698 161.237 267.309 212.618 262.932 PRESSAVG: 122520 24.511 145.781 40.2382 53.2522 44.7964 99.663 119.876 105.288 62.3425 GPRESSAVG: 122520 27.3518 141.691 40.5398 44.3703 47.4205 94.2497 111.462 110.163 57.5175 TIMING: 122520 CPU: 386.512, 0.00309752/step Wall: 386.512, 0.00309753/step, 0.324793 hours remaining, 235.230469 MB of memory in use. ENERGY: 122520 3958.9456 20454.7082 14856.6738 251.0642 -203351.8476 3239.4416 110.4966 0.0000 52411.3185 -108069.1991 301.2086 -160480.5176 -107704.0072 299.6933 200.2224 222.7304 764968.7247 43.8833 44.0966 PRESSURE: 122560 -169.509 186.403 -3.70615 192.044 -77.2578 189.957 18.2586 213.014 -64.3094 GPRESSURE: 122560 -157.647 194.748 -162.453 150.268 -64.0026 90.4404 -7.57745 253.005 0.728042 PRESSAVG: 122560 -6.66265 35.366 8.44867 10.5929 32.3052 177.762 65.9032 176.369 -15.4886 GPRESSAVG: 122560 -5.79214 38.1873 6.92593 14.6248 24.4068 181.899 78.1011 179.557 -10.2668 TIMING: 122560 CPU: 386.637, 0.00312562/step Wall: 386.637, 0.00312562/step, 0.327704 hours remaining, 235.230469 MB of memory in use. ENERGY: 122560 3987.4298 20642.8161 14897.0091 235.5942 -203008.6970 3064.8275 112.9941 0.0000 51974.2113 -108093.8148 298.6965 -160068.0262 -107740.1493 298.9567 -103.6921 -73.6405 764387.9078 3.3847 2.7826 PRESSURE: 122600 -35.1446 -75.9123 202.594 -51.2432 -79.5366 -147.437 126.465 -41.1747 -349.498 GPRESSURE: 122600 -88.4493 -11.9904 253.965 -13.8715 -8.92513 -138.688 155.587 -149.506 -297.251 PRESSAVG: 122600 47.4694 53.488 110.649 74.003 -46.7775 -30.0518 73.5373 33.9755 38.9036 GPRESSAVG: 122600 38.2228 44.6054 102.629 82.1286 -37.965 -26.3348 70.9656 21.4886 38.6864 TIMING: 122600 CPU: 386.761, 0.00310945/step Wall: 386.761, 0.00310945/step, 0.325974 hours remaining, 235.230469 MB of memory in use. ENERGY: 122600 3991.4465 20482.0682 14895.7256 229.6110 -203029.7794 3098.4606 101.8990 0.0000 52158.5280 -108072.0405 299.7558 -160230.5685 -107708.0168 299.4995 -154.7265 -131.5419 765507.3018 13.1985 12.9814 PRESSURE: 122640 -272.841 -9.44964 153.192 3.9439 185.776 146.708 75.6478 127.509 -320.809 GPRESSURE: 122640 -233.699 2.1052 225.126 -120.53 192.534 161.063 101.095 72.7059 -282.228 PRESSAVG: 122640 -84.3637 -33.5874 47.4117 -16.5697 -9.3873 -33.3452 -37.7738 -4.05877 35.7634 GPRESSAVG: 122640 -75.839 -30.4102 55.6778 -25.7826 -14.5096 -36.4749 -41.0519 4.52598 31.5526 TIMING: 122640 CPU: 386.886, 0.00312004/step Wall: 386.886, 0.00312004/step, 0.32705 hours remaining, 235.230469 MB of memory in use. ENERGY: 122640 4087.2041 20609.4428 14878.8857 237.7625 -203356.8063 3176.0335 101.8390 0.0000 52202.7750 -108062.8638 300.0101 -160265.6388 -107699.0142 299.6512 -135.9580 -107.7979 766672.8934 -19.3292 -19.5987 PRESSURE: 122680 -182.104 -120.793 157.066 -70.3372 131.459 150.432 71.7429 103.699 -167.487 GPRESSURE: 122680 -119.501 -244.712 147.348 -36.6777 68.3141 147.38 117.569 178.082 -101.686 PRESSAVG: 122680 -121.773 15.7091 134.866 48.643 74.0405 47.4674 54.4262 12.624 -40.4141 GPRESSAVG: 122680 -127.595 17.0342 135.587 49.0343 77.6654 48.3286 54.9137 8.95641 -37.4267 TIMING: 122680 CPU: 387.01, 0.00309045/step Wall: 387.01, 0.00309045/step, 0.323913 hours remaining, 235.230469 MB of memory in use. ENERGY: 122680 4035.4159 20618.5618 14898.5371 252.8691 -202772.3181 2746.3201 107.3500 0.0000 52103.6662 -108009.5979 299.4405 -160113.2641 -107653.2086 299.8459 -72.7104 -50.9578 767112.3509 -29.3822 -29.1188 PRESSURE: 122720 176.333 -168.64 29.5463 -140.782 -143.015 87.9667 -16.7195 29.183 73.827 GPRESSURE: 122720 294.699 -179.768 76.3384 -115.141 -197.229 159.283 -46.3121 20.3289 96.4398 PRESSAVG: 122720 -11.4295 -97.6075 55.0156 -55.3155 38.1573 9.79983 -0.656358 -34.9253 26.2158 GPRESSAVG: 122720 -1.44953 -97.9804 45.5191 -46.9471 28.5786 2.21479 1.28072 -26.5896 24.9797 TIMING: 122720 CPU: 387.134, 0.00309779/step Wall: 387.134, 0.00309779/step, 0.324648 hours remaining, 235.230469 MB of memory in use. ENERGY: 122720 4091.1862 20619.0455 14929.8958 259.3513 -203121.5889 3177.0631 102.2899 0.0000 52070.3237 -107872.4334 299.2489 -159942.7571 -107516.8119 299.9653 35.7150 64.6367 765939.7940 17.6478 17.3696 PRESSURE: 122760 -35.7489 189.514 3.64757 164.099 336.647 -235.318 -41.9186 -339.904 435.978 GPRESSURE: 122760 -43.1772 242.659 19.5437 125.81 352.77 -130.799 -78.6361 -313.692 490.939 PRESSAVG: 122760 -4.32489 135.886 121.738 139.845 -51.4811 29.2609 59.8846 -53.9819 -7.37211 GPRESSAVG: 122760 -13.1083 143.736 125.616 137.512 -43.9881 36.2374 60.2921 -60.8291 -6.78174 TIMING: 122760 CPU: 387.258, 0.00309922/step Wall: 387.258, 0.00309922/step, 0.324764 hours remaining, 235.230469 MB of memory in use. ENERGY: 122760 3935.1536 20629.8707 14850.3383 256.3238 -202823.8082 2939.5280 106.2375 0.0000 52218.0728 -107888.2833 300.0980 -160106.3561 -107519.7320 299.7713 245.6255 266.8440 767084.8949 -21.0594 -21.2927 PRESSURE: 122800 -258.02 -129.352 -66.4657 -156.561 -484.944 133.135 -74.1748 89.2313 -89.3359 GPRESSURE: 122800 -164.149 -193.185 -179.816 -178.332 -440.56 126.681 -87.9052 182.84 -160.12 PRESSAVG: 122800 -22.9659 21.8753 -38.1017 -9.6718 57.4343 92.8823 -58.5139 22.2063 -61.1282 GPRESSAVG: 122800 -22.4119 18.0747 -42.4629 -10.9035 55.576 91.3857 -63.4218 21.5826 -59.8351 TIMING: 122800 CPU: 387.382, 0.00311037/step Wall: 387.382, 0.00311037/step, 0.325898 hours remaining, 235.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 122800 4009.9081 20651.5019 14922.1980 251.8610 -203050.6873 3067.8213 112.6759 0.0000 52264.2751 -107770.4459 300.3635 -160034.7210 -107413.7251 300.1540 -277.4333 -254.9431 767562.8441 -8.8866 -8.8903 PRESSURE: 122840 -421.743 -56.9118 183.887 -39.8936 -172.338 238.253 215.577 186.146 81.4045 GPRESSURE: 122840 -309.014 -85.7468 206.471 109.642 -296.024 158.137 189.517 235.557 148.297 PRESSAVG: 122840 13.8162 26.4008 75.0297 23.1847 -38.5096 40.4125 91.6987 -13.8601 73.2911 GPRESSAVG: 122840 13.0931 17.544 77.7762 24.6244 -38.6238 38.0408 91.1024 -8.73714 74.8204 TIMING: 122840 CPU: 387.506, 0.00310245/step Wall: 387.506, 0.00310246/step, 0.325034 hours remaining, 235.230469 MB of memory in use. ENERGY: 122840 4031.7761 20569.9011 14855.3411 231.1539 -202871.0174 3102.5043 114.9759 0.0000 52100.5949 -107864.7701 299.4228 -159965.3650 -107498.7447 300.1709 -170.8921 -152.2470 767735.3141 16.1992 16.4299 PRESSURE: 122880 -95.2881 20.4038 -229.473 48.9666 -297.494 53.8347 -187.478 29.7736 156.263 GPRESSURE: 122880 -24.0129 -18.4412 -240.986 -32.5796 -255.452 52.5834 -199.622 58.6328 124.261 PRESSAVG: 122880 10.2485 -31.0757 16.4707 -1.12151 49.9252 -43.771 49.9736 -69.3272 84.2945 GPRESSAVG: 122880 10.0808 -24.0967 23.4526 1.09434 48.9882 -51.1981 47.2477 -70.0009 84.3526 TIMING: 122880 CPU: 387.63, 0.00309616/step Wall: 387.63, 0.00309616/step, 0.32434 hours remaining, 235.230469 MB of memory in use. ENERGY: 122880 4026.6972 20672.0217 14888.3594 261.5343 -202922.8148 2972.9118 107.3798 0.0000 52147.0493 -107846.8614 299.6898 -159993.9107 -107484.3928 300.0374 -78.8398 -51.7347 767305.8070 48.1561 47.8072 PRESSURE: 122920 -368.226 -70.1912 -21.5792 -80.4868 37.8568 -130.998 10.9582 -96.661 175.088 GPRESSURE: 122920 -325.628 64.3086 -9.83521 -82.8047 -2.63846 -126.045 -171.394 -14.6868 244.512 PRESSAVG: 122920 -2.03963 -11.7168 -7.94131 -3.38664 -18.4003 -72.1837 28.8318 -65.8347 -5.9909 GPRESSAVG: 122920 2.30442 -12.8325 -13.9193 -2.77049 -17.2516 -56.2382 30.6895 -68.8832 -11.165 TIMING: 122920 CPU: 387.754, 0.0031073/step Wall: 387.754, 0.00310731/step, 0.325473 hours remaining, 235.230469 MB of memory in use. ENERGY: 122920 3965.2686 20540.2495 14893.5684 257.7264 -202755.3135 2988.3317 115.3239 0.0000 52069.4673 -107925.3777 299.2439 -159994.8450 -107557.5692 299.9570 -51.7602 -27.9180 767148.5389 -8.8103 -8.7041 PRESSURE: 122960 125.381 91.5319 13.7706 31.5403 206.049 7.47764 38.6 64.0637 438.676 GPRESSURE: 122960 243.212 38.7667 54.9282 133.512 176.608 52.0673 53.9471 72.1483 437.935 PRESSAVG: 122960 -147.423 31.3692 -23.881 -14.2863 45.6131 -106.593 -1.26154 -67.1966 -64.078 GPRESSAVG: 122960 -147.301 35.7278 -9.02124 -20.7398 43.0574 -113.536 -9.41399 -69.3394 -62.7713 TIMING: 122960 CPU: 387.878, 0.00310115/step Wall: 387.878, 0.00310115/step, 0.324794 hours remaining, 235.230469 MB of memory in use. ENERGY: 122960 4035.7766 20592.2726 14880.7514 231.1587 -203257.4540 3238.1328 111.1820 0.0000 52177.2613 -107990.9186 299.8634 -160168.1800 -107638.2457 299.8707 256.7022 285.9183 766463.5572 -55.2959 -55.6718 PRESSURE: 123000 81.6398 69.9987 326.436 -13.3828 -235.697 -214.67 315.732 -89.1934 173.307 GPRESSURE: 123000 158.999 40.1076 381.852 -9.87923 -252.872 -155.123 268.244 -43.5029 181.24 PRESSAVG: 123000 -7.96532 91.9389 11.5999 22.6217 -61.8756 -90.5328 24.5636 2.30004 -12.9161 GPRESSAVG: 123000 -15.9275 88.0974 -1.43648 16.9458 -54.7708 -81.6702 28.5585 5.29092 -11.8399 TIMING: 123000 CPU: 388.004, 0.00314615/step Wall: 388.004, 0.00314614/step, 0.329471 hours remaining, 235.230469 MB of memory in use. ENERGY: 123000 3962.0803 20491.3700 14867.2062 239.3218 -203347.9331 3357.1835 112.7495 0.0000 52290.4215 -108027.6004 300.5138 -160318.0218 -107667.5786 299.6779 6.4168 29.1223 766204.9436 -27.5857 -27.5127 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 -471.033 18.5244 -15.8072 -45.8456 -38.4322 -501.33 -53.2799 -408.205 -290.942 GPRESSURE: 123040 -399.271 -0.940371 12.0879 -19.9877 46.0655 -509.8 -71.0211 -387.321 -365.699 PRESSAVG: 123040 6.76641 18.4337 1.43382 -56.6117 124.424 -156.331 -16.3396 -33.7515 72.53 GPRESSAVG: 123040 12.1913 19.9132 6.58945 -46.737 117.478 -164.03 -12.3515 -31.1701 74.0697 TIMING: 123040 CPU: 388.151, 0.00367235/step Wall: 388.151, 0.00367236/step, 0.384536 hours remaining, 235.230469 MB of memory in use. ENERGY: 123040 4017.4536 20511.1252 14869.7332 245.4917 -203102.5455 3133.2771 111.6672 0.0000 52206.9230 -108006.8744 300.0339 -160213.7974 -107625.4336 299.7781 -266.8025 -239.6346 766606.5197 67.9069 67.9129 PRESSURE: 123080 -301.828 53.4769 132.962 -20.5604 -33.2926 -16.2692 104.119 51.8999 -331.621 GPRESSURE: 123080 -314.774 -18.5566 29.2045 -45.4899 13.982 28.9758 68.0136 59.7689 -290.252 PRESSAVG: 123080 -16.131 75.7728 54.8191 4.12264 105.59 -32.8146 21.8944 35.3237 -85.2027 GPRESSAVG: 123080 -11.49 73.8702 42.4928 4.79811 109.549 -36.6337 19.1829 25.0665 -94.5951 TIMING: 123080 CPU: 388.275, 0.00309388/step Wall: 388.275, 0.00309388/step, 0.323929 hours remaining, 235.230469 MB of memory in use. ENERGY: 123080 4061.2868 20567.3720 14830.2098 242.8515 -203187.1096 2991.0342 115.6132 0.0000 52382.9810 -107995.7611 301.0457 -160378.7420 -107635.9351 299.8385 -222.2470 -197.0146 767202.6325 1.4188 1.1545 PRESSURE: 123120 -90.605 -77.0816 65.133 -114.389 -166.025 -45.0704 54.9313 0.97047 581.28 GPRESSURE: 123120 58.2988 -12.111 127.418 -25.687 -137.654 -87.8357 -8.64225 1.29842 495.436 PRESSAVG: 123120 40.4801 9.7323 -17.7606 -47.0763 -66.1259 -33.631 -30.7833 15.9565 27.2164 GPRESSAVG: 123120 38.3554 8.64217 -8.36482 -42.5102 -70.7825 -34.8273 -45.4349 24.2443 34.2908 TIMING: 123120 CPU: 388.398, 0.00308761/step Wall: 388.398, 0.00308761/step, 0.323239 hours remaining, 235.230469 MB of memory in use. ENERGY: 123120 3905.6887 20454.0048 14828.7664 228.1411 -203030.9669 3242.5436 115.6552 0.0000 52156.4780 -108099.6892 299.7440 -160256.1672 -107727.5648 299.8357 108.2167 138.6938 767546.4101 0.5235 0.6213 PRESSURE: 123160 62.8849 -99.9816 186.15 -124.393 -84.9965 -132.189 165.658 -71.1255 7.1002 GPRESSURE: 123160 47.5917 -176.533 191.092 -127.433 -19.7558 -93.1136 -3.25012 54.4329 23.3636 PRESSAVG: 123160 -92.6616 64.9937 -37.0407 33.8068 8.24757 -32.7057 -48.8366 20.8023 83.5668 GPRESSAVG: 123160 -97.2969 69.1609 -43.0335 23.2984 13.4484 -34.982 -32.5135 18.8831 83.2072 TIMING: 123160 CPU: 388.522, 0.00310381/step Wall: 388.522, 0.00310381/step, 0.3249 hours remaining, 235.230469 MB of memory in use. ENERGY: 123160 4010.2660 20597.6504 14854.7245 251.6505 -203518.6966 3407.5597 115.4521 0.0000 52066.9791 -108214.4142 299.2296 -160281.3934 -107851.4127 299.0922 -5.0038 17.0665 767938.1500 -0.2824 -0.2138 PRESSURE: 123200 253.555 -210.085 237.759 -236.165 105.37 -108.916 185.927 -37.2136 -34.6485 GPRESSURE: 123200 297.58 -124.151 156.741 -188.859 78.2276 -128.042 171.709 -32.8442 37.5716 PRESSAVG: 123200 139.602 8.70876 -16.677 -18.5533 -149.735 -50.0337 -57.7898 13.8434 -52.7514 GPRESSAVG: 123200 139.111 7.99357 -18.3826 -10.8024 -153.574 -44.8844 -52.5108 9.97742 -50.4845 TIMING: 123200 CPU: 388.646, 0.00309653/step Wall: 388.646, 0.00309653/step, 0.324103 hours remaining, 235.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123200 4012.0288 20627.1200 14792.6623 237.4062 -203649.4017 3538.1108 109.9581 0.0000 52070.8152 -108261.3002 299.2517 -160332.1154 -107900.9721 299.5491 108.0920 137.7932 767490.7593 -20.9612 -21.6492 PRESSURE: 123240 74.6523 139.025 -307.041 82.0445 -397.674 40.9472 -325.77 96.389 177.731 GPRESSURE: 123240 38.4124 68.6421 -371.548 -50.9987 -308.821 48.144 -230.93 26.8611 193.443 PRESSAVG: 123240 -25.8582 -18.2245 90.2708 -54.2743 -35.1588 -103.524 49.5343 -39.3027 -63.8036 GPRESSAVG: 123240 -25.1543 -20.9658 92.3796 -60.0054 -35.5564 -103.81 41.9764 -37.5462 -64.5937 TIMING: 123240 CPU: 388.77, 0.00307995/step Wall: 388.77, 0.00307996/step, 0.322334 hours remaining, 235.230469 MB of memory in use. ENERGY: 123240 3957.1319 20390.9137 14825.1562 247.2161 -202919.4496 3230.7674 108.9074 0.0000 51880.5006 -108278.8564 298.1579 -160159.3569 -107923.3485 298.5776 -48.4300 -25.6552 768173.8282 -41.6069 -41.7681 PRESSURE: 123280 -179.4 59.3654 227.11 -20.6069 -89.1774 171.961 247.43 146.327 -167.433 GPRESSURE: 123280 -68.7309 136.756 176.041 74.0611 -150.08 160.512 243.01 234.859 -145.407 PRESSAVG: 123280 22.8653 55.2834 -32.2924 -16.6948 23.2243 32.8514 -34.8116 44.3419 -5.64083 GPRESSAVG: 123280 27.1188 62.8262 -28.5749 -14.8376 21.4317 33.2883 -40.9238 55.7635 -8.14978 TIMING: 123280 CPU: 388.893, 0.0030982/step Wall: 388.893, 0.0030982/step, 0.324209 hours remaining, 235.230469 MB of memory in use. ENERGY: 123280 3985.0313 20598.8502 14787.6859 233.3938 -203032.7639 3014.9550 112.7004 0.0000 52091.2371 -108208.9101 299.3691 -160300.1472 -107841.7383 298.5205 -145.3367 -121.4059 768491.6798 13.4829 13.4669 PRESSURE: 123320 -47.7996 141.927 -45.7582 66.335 -203.029 -49.1211 20.8693 -143.612 -228.512 GPRESSURE: 123320 -50.2099 46.254 -38.3041 150.155 -93.0072 -80.997 44.9285 -97.5196 -249.274 PRESSAVG: 123320 12.5726 -26.6198 -73.9776 -101.809 -13.3122 93.2342 -29.9544 32.1035 -61.0554 GPRESSAVG: 123320 3.097 -24.6336 -70.7664 -99.8783 -5.34032 91.6233 -20.8397 20.826 -58.3981 TIMING: 123320 CPU: 389.017, 0.00309362/step Wall: 389.017, 0.00309362/step, 0.323695 hours remaining, 235.230469 MB of memory in use. ENERGY: 123320 3983.9684 20509.8226 14823.9782 240.4475 -202888.9804 2995.3858 110.5816 0.0000 52047.2100 -108177.5864 299.1160 -160224.7964 -107810.9099 298.8232 -159.7804 -130.8302 769957.8304 -20.5983 -20.2138 PRESSURE: 123360 -67.5134 -82.4682 110.263 -84.1362 293.303 286.451 128.136 162.89 110.709 GPRESSURE: 123360 -12.1563 -83.0025 83.2215 -54.8317 276.221 227.528 112.16 167.454 139.013 PRESSAVG: 123360 53.3569 2.76649 -23.4831 -37.7162 -6.242 81.0549 21.9517 -29.1248 14.4474 GPRESSAVG: 123360 60.5583 -8.69728 -23.7184 -43.3096 -9.87993 84.9278 14.9131 -24.922 11.6201 TIMING: 123360 CPU: 389.141, 0.00309111/step Wall: 389.141, 0.00309111/step, 0.323399 hours remaining, 235.230469 MB of memory in use. ENERGY: 123360 3889.1237 20665.9088 14849.9545 249.2324 -203215.9593 3225.8141 113.3926 0.0000 52043.7804 -108178.7528 299.0963 -160222.5332 -107817.6168 299.0002 112.1664 134.3592 768682.5666 20.5207 20.7661 PRESSURE: 123400 51.5857 25.421 110.587 53.9756 -97.5624 -32.9918 85.8105 -103.181 -81.0323 GPRESSURE: 123400 67.0117 199.617 100.455 57.0232 -44.0565 -15.6688 145.337 41.3255 -61.1879 PRESSAVG: 123400 72.0968 -72.4074 96.8838 -54.5121 -68.2042 24.5496 79.8898 -80.141 24.1717 GPRESSAVG: 123400 68.7052 -71.5113 85.0353 -44.7786 -61.3336 23.8346 82.3202 -88.6259 20.0534 TIMING: 123400 CPU: 389.264, 0.00308413/step Wall: 389.264, 0.00308413/step, 0.322634 hours remaining, 235.230469 MB of memory in use. ENERGY: 123400 4027.5975 20564.4496 14885.0407 242.0318 -203408.2131 3299.1140 115.3531 0.0000 52136.8048 -108137.8217 299.6309 -160274.6265 -107778.0633 299.6734 -42.3363 -12.7442 767651.8300 9.3548 9.1417 PRESSURE: 123440 28.3407 61.6047 119.955 88.246 39.4758 184.031 97.5975 133.986 -54.8069 GPRESSURE: 123440 88.734 81.4887 128.764 35.1022 -21.051 291.2 30.2384 146.617 19.3388 PRESSAVG: 123440 39.5156 76.8947 86.4397 111.235 -89.143 13.6701 68.0312 -41.3855 -50.342 GPRESSAVG: 123440 44.7471 77.6584 96.5187 101.014 -101.001 8.19283 73.8067 -30.9632 -43.391 TIMING: 123440 CPU: 389.388, 0.00310225/step Wall: 389.388, 0.00310224/step, 0.324495 hours remaining, 235.230469 MB of memory in use. ENERGY: 123440 3988.3094 20639.1073 14905.6847 241.4279 -203500.7116 3559.9753 118.4716 0.0000 52026.7136 -108021.0218 298.9982 -160047.7354 -107660.8277 299.4314 4.3365 29.0073 767565.4499 -33.3232 -33.2149 PRESSURE: 123480 559.492 -150.319 -7.50168 -130.655 -279.892 -181.408 -2.77588 -150.947 0.416891 GPRESSURE: 123480 498.886 -184.704 90.8046 -64.245 -176.066 -113.082 -39.7443 -177.183 26.8414 PRESSAVG: 123480 96.2426 -71.9208 96.6954 -49.211 -139.553 26.6121 84.321 10.8655 56.5653 GPRESSAVG: 123480 88.0581 -69.4191 100.851 -48.9043 -127.066 28.7045 70.9782 11.1988 50.6523 TIMING: 123480 CPU: 389.512, 0.0031012/step Wall: 389.512, 0.0031012/step, 0.324351 hours remaining, 235.230469 MB of memory in use. ENERGY: 123480 3952.7068 20607.7921 14861.0215 245.2794 -203343.2404 3256.4421 120.6536 0.0000 52340.4047 -107958.9401 300.8010 -160299.3449 -107600.2823 300.0931 93.3393 116.5539 767383.5446 4.4182 3.8813 PRESSURE: 123520 -220.885 7.07327 158.609 -6.32198 257.255 -148.848 125.75 6.66045 -88.3449 GPRESSURE: 123520 -90.2138 -51.9667 146.005 25.3846 175.349 -167.832 62.4663 -182.596 -54.8226 PRESSAVG: 123520 82.016 -45.5361 18.5207 -47.2035 -100.166 -115.828 17.5787 -30.2613 40.3435 GPRESSAVG: 123520 87.8617 -56.0719 13.3445 -43.2092 -104.129 -122.19 27.6394 -31.4747 39.7231 TIMING: 123520 CPU: 389.636, 0.00308489/step Wall: 389.636, 0.00308489/step, 0.322611 hours remaining, 235.230469 MB of memory in use. ENERGY: 123520 4032.3316 20690.7543 14866.4340 252.5981 -203525.2814 3410.0032 115.5329 0.0000 52087.3711 -108070.2563 299.3468 -160157.6274 -107720.8684 300.3335 -17.3251 10.1042 766248.2490 7.3977 7.8186 PRESSURE: 123560 -179.682 -75.6535 124.074 -104.193 22.2828 -216.106 52.7032 5.47159 -483.007 GPRESSURE: 123560 -81.6369 -22.5326 203.358 -124.684 123.189 -252.594 -13.2868 150.84 -611.404 PRESSAVG: 123560 53.2357 27.6321 80.8128 5.04492 -84.4058 -175.749 27.7147 23.7482 11.8637 GPRESSAVG: 123560 49.8095 41.8777 82.7405 5.23257 -86.3157 -168.946 29.2438 17.5838 16.5404 TIMING: 123560 CPU: 389.759, 0.00308973/step Wall: 389.759, 0.00308973/step, 0.323082 hours remaining, 235.230469 MB of memory in use. ENERGY: 123560 3987.1454 20611.0442 14809.6687 247.1889 -202824.5375 2833.3372 120.3715 0.0000 52115.2221 -108100.5595 299.5069 -160215.7816 -107745.0708 299.2746 -213.4688 -189.9509 767662.5263 -6.4355 -6.6553 PRESSURE: 123600 149.712 -146.035 -141.744 -146.104 -265.887 -125.712 -259.707 10.6976 -50.827 GPRESSURE: 123600 226.464 -195.408 -121.179 -61.4604 -301.393 -81.957 -237.466 148.591 -14.8538 PRESSAVG: 123600 -31.9423 -12.4335 74.6045 -28.131 16.1595 -69.1465 -19.8579 116.387 42.1714 GPRESSAVG: 123600 -31.0634 -9.97853 68.2887 -23.661 10.3117 -69.0731 -18.7913 125.55 47.1164 TIMING: 123600 CPU: 389.883, 0.00309182/step Wall: 389.883, 0.00309183/step, 0.323268 hours remaining, 235.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 123600 3949.1411 20550.2554 14860.8672 268.3844 -203269.7234 3282.0558 124.5487 0.0000 52138.4793 -108095.9917 299.6406 -160234.4710 -107726.8302 299.4477 -55.6674 -29.9276 767440.1368 8.7962 8.7882 PRESSURE: 123640 -270.281 -57.7929 144.435 -47.9527 120.749 86.2416 84.6685 77.6237 -323.96 GPRESSURE: 123640 -150.457 -84.5559 156.318 -13.4262 175.509 98.018 -18.6519 49.0761 -421.327 PRESSAVG: 123640 92.0394 97.4013 91.4046 99.0889 -8.11212 -10.8013 -4.04646 53.9677 -34.3015 GPRESSAVG: 123640 97.0915 93.4774 92.1072 90.1251 -3.7571 -13.7033 -11.5052 51.3047 -42.9704 TIMING: 123640 CPU: 390.007, 0.00309341/step Wall: 390.007, 0.00309341/step, 0.323399 hours remaining, 235.230469 MB of memory in use. ENERGY: 123640 3992.4208 20682.7911 14862.3795 241.1106 -203052.2146 3072.5733 120.7605 0.0000 51904.7952 -108175.3836 298.2976 -160080.1788 -107805.0532 299.5135 -157.8309 -132.0916 767776.0736 16.5419 16.7880 PRESSURE: 123680 -195.559 2.29975 -74.8342 48.133 8.62515 40.4736 -55.5642 -70.6111 -52.3357 GPRESSURE: 123680 -152.446 -25.0694 -48.1155 41.0884 -45.7801 90.4575 29.2849 -98.9056 28.32 PRESSAVG: 123680 66.476 -58.0841 66.5885 -19.0826 38.9609 16.4798 48.2857 -41.0865 -41.7019 GPRESSAVG: 123680 62.2798 -59.3612 69.5185 -8.14476 43.2863 28.3295 46.5687 -42.818 -41.6584 TIMING: 123680 CPU: 390.131, 0.00310536/step Wall: 390.131, 0.00310536/step, 0.324614 hours remaining, 235.230469 MB of memory in use. ENERGY: 123680 4010.3529 20638.4566 14890.9772 271.3828 -202994.9539 2985.8387 119.9685 0.0000 51875.2096 -108202.7677 298.1275 -160077.9773 -107852.7349 299.0608 -79.7567 -56.6354 767155.4304 21.2450 21.3026 PRESSURE: 123720 -12.2029 118.85 212.119 111.839 -382.365 195.777 325.537 96.2228 23.6858 GPRESSURE: 123720 -13.2542 137.733 164.139 100.575 -354.338 197.073 347.641 200.555 90.8893 PRESSAVG: 123720 -52.577 -5.44092 -19.8932 10.7021 45.654 192.858 48.4751 70.6679 40.7032 GPRESSAVG: 123720 -52.5658 -3.34287 -19.1029 0.663152 40.2521 180.678 61.2921 69.0539 47.3798 TIMING: 123720 CPU: 390.254, 0.00308732/step Wall: 390.254, 0.00308732/step, 0.322693 hours remaining, 235.230469 MB of memory in use. ENERGY: 123720 4036.3684 20635.8411 14902.1472 271.3439 -203118.6172 3022.3979 113.6382 0.0000 51991.6407 -108145.2397 298.7967 -160136.8805 -107789.1355 299.2825 -123.6275 -92.2344 766649.1137 11.2601 11.6887 PRESSURE: 123760 -270.022 76.8963 -219.844 48.7501 -5.2285 79.8877 -71.5289 45.1801 -239.638 GPRESSURE: 123760 -292.858 67.8181 -219.904 51.3436 58.5327 56.7008 -208.752 51.0733 -200.966 PRESSAVG: 123760 -7.93572 -19.5554 -110.874 -39.951 -28.5957 -3.43605 27.7095 -65.2953 -22.9291 GPRESSAVG: 123760 -8.06117 -18.6996 -109.63 -34.5258 -25.5289 -0.891568 13.4859 -58.1983 -29.1266 TIMING: 123760 CPU: 390.378, 0.00308811/step Wall: 390.378, 0.00308811/step, 0.322742 hours remaining, 235.230469 MB of memory in use. ENERGY: 123760 4061.3524 20554.0141 14832.2835 256.7104 -202371.4612 2536.2528 111.4535 0.0000 51821.5056 -108197.8889 297.8189 -160019.3944 -107831.7540 298.1521 -171.6294 -145.0973 767390.8694 -19.8202 -20.9056 PRESSURE: 123800 294.812 -156.846 -211.996 -207.105 -163.716 41.3856 -160.507 49.1409 140.081 GPRESSURE: 123800 316.7 -151.665 -197.555 -168.113 -116.734 114.344 -136.322 31.7924 165.504 PRESSAVG: 123800 26.6522 71.3006 -113.363 29.5555 8.32567 72.4604 -16.2678 63.0735 19.9492 GPRESSAVG: 123800 26.6739 67.1686 -114.721 31.3455 7.09344 73.3483 -12.4203 67.0263 23.7102 TIMING: 123800 CPU: 390.501, 0.00307313/step Wall: 390.501, 0.00307313/step, 0.321142 hours remaining, 235.230469 MB of memory in use. ENERGY: 123800 3945.9613 20450.2854 14841.1254 241.9972 -203143.4644 3283.4507 117.7423 0.0000 52098.9179 -108163.9842 299.4132 -160262.9021 -107795.4442 298.7357 90.3927 121.8230 766653.1366 18.3090 19.1592 PRESSURE: 123840 53.1285 -79.4136 -56.1161 -110.716 -162.658 48.5573 -71.3395 67.5826 48.9368 GPRESSURE: 123840 82.8372 -141.721 -84.1828 -66.7404 -83.7683 130.492 -25.6013 44.8269 26.7301 PRESSAVG: 123840 126.507 -67.9166 -92.8034 -107.9 -99.8055 39.9375 -78.3333 59.4219 -10.5604 GPRESSAVG: 123840 123.434 -64.612 -90.8468 -113.331 -96.4954 46.7012 -76.147 42.1469 -11.8848 TIMING: 123840 CPU: 390.624, 0.00308034/step Wall: 390.624, 0.00308034/step, 0.321861 hours remaining, 235.230469 MB of memory in use. ENERGY: 123840 3953.7537 20575.3464 14878.7517 257.4918 -203083.7442 3238.6036 115.8674 0.0000 51878.2522 -108185.6773 298.1450 -160063.9296 -107826.4838 298.7235 -20.1977 8.5996 767503.4263 5.3804 5.0178 PRESSURE: 123880 274.287 -45.02 2.4771 -33.2691 -134.961 -251.063 -48.1599 -165.329 -61.0426 GPRESSURE: 123880 330.295 -12.394 -13.8779 -55.0875 -118.397 -276.886 -37.831 -201.706 -39.4254 PRESSAVG: 123880 190.353 5.55249 25.5059 -8.11352 -123.567 -124.061 -11.9053 -67.3853 -50.277 GPRESSAVG: 123880 190.045 -1.58846 16.3446 -10.9104 -121.875 -135.196 0.754949 -53.4478 -52.3849 TIMING: 123880 CPU: 390.749, 0.00312219/step Wall: 390.749, 0.00312219/step, 0.326199 hours remaining, 235.230469 MB of memory in use. ENERGY: 123880 4008.9350 20348.0011 14886.9784 228.5841 -203466.6561 3415.9339 113.5034 0.0000 52347.5848 -108117.1354 300.8423 -160464.7202 -107746.9520 299.2375 26.0945 57.4909 767279.3384 5.5028 5.2616 PRESSURE: 123920 400.486 64.2917 -216.43 102.02 -183.817 -138.483 -288.238 -15.834 375.968 GPRESSURE: 123920 455.995 106.437 -154.439 24.1841 -245.4 -133.104 -414.567 25.7952 468.815 PRESSAVG: 123920 154.859 -59.2566 -29.982 -23.6233 -21.9907 -52.8732 -101.214 61.827 53.2402 GPRESSAVG: 123920 158.963 -52.9437 -20.1739 -17.7788 -29.1538 -51.797 -116.198 64.1087 58.4273 TIMING: 123920 CPU: 390.872, 0.00307705/step Wall: 390.872, 0.00307705/step, 0.321449 hours remaining, 235.230469 MB of memory in use. ENERGY: 123920 3992.9925 20512.6999 14927.0381 239.4058 -203486.8941 3473.2585 124.3005 0.0000 51947.7748 -108269.4240 298.5446 -160217.1988 -107906.7559 299.3463 197.5457 226.4698 766629.7475 62.0362 62.7457 PRESSURE: 123960 366.803 163.656 -136.322 156.339 194.009 -46.532 -156.338 -13.6529 44.9451 GPRESSURE: 123960 355.825 75.2293 -159.548 90.2397 271.193 -156.696 -170.187 -83.588 55.6986 PRESSAVG: 123960 110.102 5.37061 -78.9412 16.2359 -132.106 -128.505 -120.651 -49.2576 64.9918 GPRESSAVG: 123960 107.859 -2.4852 -81.0891 14.5486 -129.879 -131.025 -113.9 -62.0033 62.9151 TIMING: 123960 CPU: 390.997, 0.00311512/step Wall: 390.997, 0.00311512/step, 0.325392 hours remaining, 235.230469 MB of memory in use. ENERGY: 123960 3968.5221 20508.8849 14934.0453 250.4684 -203287.0997 3136.2674 125.2964 0.0000 52113.7822 -108249.8330 299.4986 -160363.6152 -107887.2209 299.7570 201.9190 227.5720 767252.7077 14.3290 13.6318 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 91.4029 166.441 -108.845 174.964 398.684 188.239 -117.486 157.472 33.5129 GPRESSURE: 124000 104.319 94.815 -101.98 214.948 377.585 253.206 -60.7201 99.1875 126.09 PRESSAVG: 124000 -75.9242 -23.3839 -46.818 -29.3987 -44.1581 60.142 -58.0468 55.367 -39.428 GPRESSAVG: 124000 -69.3165 -20.4252 -47.5852 -29.1776 -47.8316 64.7699 -61.5283 53.1538 -41.4624 TIMING: 124000 CPU: 391.205, 0.00519617/step Wall: 391.205, 0.00519617/step, 0.542711 hours remaining, 235.355469 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: 124000 4020.0357 20588.2141 14879.5419 254.7752 -203314.4537 3275.4738 110.9941 0.0000 52016.7469 -108168.6719 298.9410 -160185.4188 -107810.2677 299.2434 174.5333 202.6649 766318.0212 -53.1701 -52.8702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 PRESSURE: 124040 -435.81 -104.155 -45.1252 -89.8851 -136.478 -240.225 0.494406 -300.529 -60.9606 GPRESSURE: 124040 -383.581 -138.362 -8.37367 -184.159 -114.708 -256.159 37.8676 -188.818 -64.9957 PRESSAVG: 124040 -86.7321 6.30139 36.8125 22.2018 -35.9841 17.0234 47.1623 -43.5535 47.8588 GPRESSAVG: 124040 -95.601 -3.41496 32.2448 24.279 -26.8364 20.2165 52.3448 -31.0082 48.0686 TIMING: 124040 CPU: 391.331, 0.00315033/step Wall: 391.331, 0.00315033/step, 0.329 hours remaining, 235.355469 MB of memory in use. ENERGY: 124040 4011.9675 20406.9198 14937.3670 245.3543 -202962.8364 2869.7925 113.1943 0.0000 52134.7765 -108243.4646 299.6193 -160378.2410 -107880.4429 299.0117 -211.0829 -187.7614 767394.5732 -24.9525 -24.7896 PRESSURE: 124080 -550.641 53.1513 -35.7944 61.2347 -232.928 19.286 -24.0418 -14.6739 144.914 GPRESSURE: 124080 -536.321 27.9176 -47.5347 101.372 -137.723 -71.4583 -77.8913 68.1452 123.223 PRESSAVG: 124080 -136.595 -62.8804 -61.4941 -47.7743 112.608 30.2073 -30.4591 -18.1243 34.8951 GPRESSAVG: 124080 -134.231 -44.7468 -57.8826 -45.1562 105.791 25.1468 -36.0049 -28.2123 40.9881 TIMING: 124080 CPU: 391.455, 0.00311294/step Wall: 391.455, 0.00311294/step, 0.32506 hours remaining, 235.355469 MB of memory in use. ENERGY: 124080 4121.9488 20529.8046 14856.0864 272.9808 -203290.5427 3020.9416 122.4340 0.0000 52046.6921 -108319.6544 299.1131 -160366.3464 -107973.3302 299.0129 -212.8850 -183.6070 766347.4612 3.6361 4.1826 PRESSURE: 124120 6.50857 147.157 -101.384 118.855 181.65 49.8052 -41.0351 101.312 -217.277 GPRESSURE: 124120 36.5719 219.838 -162.962 79.9412 216.249 30.1269 21.0238 139.5 -215.79 PRESSAVG: 124120 -146.411 34.4803 2.45793 29.5373 156.728 6.78204 35.284 16.5289 -25.5851 GPRESSAVG: 124120 -150.833 23.6764 -4.65561 29.4183 158.987 13.4833 35.7815 26.5275 -25.2609 TIMING: 124120 CPU: 391.579, 0.0030984/step Wall: 391.579, 0.0030984/step, 0.323507 hours remaining, 235.355469 MB of memory in use. ENERGY: 124120 3983.1871 20446.9489 14983.7982 232.1108 -203219.6505 3106.5874 119.6692 0.0000 51941.9543 -108405.3947 298.5111 -160347.3490 -108033.8983 298.7255 -9.7061 12.3435 767464.4863 -5.0894 -5.7025 PRESSURE: 124160 -27.9354 -0.981397 -18.8672 -40.8471 37.489 -86.5323 57.0741 -70.6594 -207.157 GPRESSURE: 124160 -28.5455 -135.268 -47.0122 45.0519 -14.2501 -20.6199 41.8158 37.2923 -77.0485 PRESSAVG: 124160 0.777536 55.3315 -67.2625 12.3632 -71.5095 -5.5705 6.20834 25.5789 -9.99591 GPRESSAVG: 124160 8.15709 58.2908 -62.5932 14.8945 -77.0703 -8.03709 4.08115 17.3711 -10.4429 TIMING: 124160 CPU: 391.703, 0.00310183/step Wall: 391.703, 0.00310183/step, 0.323831 hours remaining, 235.355469 MB of memory in use. ENERGY: 124160 3934.5684 20522.9261 14875.3340 260.6265 -202894.8965 2756.9179 109.8226 0.0000 52094.8464 -108339.8547 299.3898 -160434.7011 -107979.8348 298.1325 -65.8680 -39.9480 766964.3037 -26.9093 -26.4520 PRESSURE: 124200 -93.9987 -166.141 -221.083 -170.904 -92.7449 73.5539 -150.541 33.1496 89.0171 GPRESSURE: 124200 -16.2657 -210.223 -69.4017 -138.678 -107.741 23.0826 -151.879 -67.8186 116.592 PRESSAVG: 124200 67.8703 40.4945 -68.5239 18.8533 28.0325 4.62098 1.5921 -3.8188 79.939 GPRESSAVG: 124200 64.9061 48.4772 -67.0119 6.10174 30.0429 3.32265 11.4776 -0.234754 79.7333 TIMING: 124200 CPU: 391.827, 0.00308874/step Wall: 391.827, 0.00308874/step, 0.322431 hours remaining, 235.355469 MB of memory in use. ENERGY: 124200 3981.7576 20453.5473 14942.4466 254.8867 -203082.9118 3100.0637 113.2204 0.0000 51812.9263 -108424.0633 297.7696 -160236.9896 -108060.8834 298.4026 -32.5755 -2.4717 765770.0050 58.6139 58.2274 PRESSURE: 124240 -160.433 -223.31 292.341 -191.877 0.70827 146.727 323.589 32.5012 -48.6474 GPRESSURE: 124240 -139.398 -228.037 210.493 -182.848 -9.86752 161.855 192.537 132.39 -3.08271 PRESSAVG: 124240 69.582 -34.4305 -25.1238 -25.6786 -96.0135 143.508 32.7695 62.3937 30.117 GPRESSAVG: 124240 68.6295 -47.5822 -28.6761 -23.2884 -96.4323 140.952 28.076 60.8333 30.2486 TIMING: 124240 CPU: 391.951, 0.00309908/step Wall: 391.951, 0.00309908/step, 0.323475 hours remaining, 235.355469 MB of memory in use. ENERGY: 124240 4043.3006 20437.6207 14883.1353 275.9553 -203200.2403 2968.0947 114.1471 0.0000 52061.8823 -108416.1043 299.2004 -160477.9866 -108056.1983 298.9015 -69.4573 -50.7826 765477.4103 1.2285 0.8153 PRESSURE: 124280 -196.905 -20.6277 5.19947 8.93452 -15.8056 8.57245 -18.758 -94.8799 102.693 GPRESSURE: 124280 -59.0854 -79.4063 31.5656 -31.0815 -21.9582 -18.6611 62.6697 13.8723 53.112 PRESSAVG: 124280 29.6266 -26.6894 61.5453 7.365 61.3124 200.859 65.441 97.3353 6.4639 GPRESSAVG: 124280 30.7912 -19.5296 72.6973 7.58749 64.4929 199.924 60.3956 101.295 3.1452 TIMING: 124280 CPU: 392.075, 0.00311569/step Wall: 392.075, 0.0031157/step, 0.325175 hours remaining, 235.355469 MB of memory in use. ENERGY: 124280 3980.5531 20659.3388 14852.6032 241.9347 -203320.3026 3131.2809 118.0587 0.0000 52023.4445 -108313.0888 298.9795 -160336.5333 -107953.6181 299.0146 -36.6727 -9.3105 765137.8235 32.4676 32.8098 LDB: ============= START OF LOAD BALANCING ============== 405.271 LDB: ============== END OF LOAD BALANCING =============== 405.271 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 405.273 PRESSURE: 124320 387.629 27.5777 114.299 58.1274 61.0747 112.048 33.6771 91.3843 86.4429 GPRESSURE: 124320 380.629 48.0512 143.846 104.606 13.478 121.267 -33.0319 81.5035 221.503 PRESSAVG: 124320 27.3758 92.6434 45.1422 128.827 -42.8951 97.7996 -10.6733 31.5957 -36.3277 GPRESSAVG: 124320 27.6799 96.9629 34.1998 138.763 -44.6722 102.704 -2.66872 25.0116 -34.8411 TIMING: 124320 CPU: 392.202, 0.00317171/step Wall: 392.202, 0.00317171/step, 0.330986 hours remaining, 234.441406 MB of memory in use. ENERGY: 124320 3930.8875 20513.5979 14884.7418 260.1706 -203142.5977 3149.0660 113.3792 0.0000 52069.0307 -108221.7240 299.2414 -160290.7547 -107857.9854 300.1441 178.3822 205.2033 766269.8717 -17.2823 -17.2778 PRESSURE: 124360 125.474 -153.724 429.064 -126.215 139.172 -277.387 313.601 -137.866 93.4569 GPRESSURE: 124360 178.678 -146.085 479.449 -256.152 139.991 -313.148 324.272 -131.84 130.82 PRESSAVG: 124360 103.654 -41.9481 137.309 -18.8302 -119.409 -7.54792 40.1 44.7842 -66.1822 GPRESSAVG: 124360 104.705 -48.9884 139.868 -27.5831 -116.503 -6.16199 40.3867 42.9972 -68.6581 TIMING: 124360 CPU: 392.326, 0.00310201/step Wall: 392.326, 0.00310201/step, 0.323678 hours remaining, 234.644531 MB of memory in use. ENERGY: 124360 3942.8131 20361.7781 14880.5441 233.2223 -203324.9360 3356.3743 119.7700 0.0000 52142.7993 -108287.6348 299.6654 -160430.4341 -107918.6470 298.9912 119.3674 149.8297 766680.0353 -27.3126 -26.8188 LDB: ============= START OF LOAD BALANCING ============== 405.583 LDB: Largest compute 7020 load 0.030052 is 15.4% of average load 0.195344 LDB: Average compute 0.004382 is 2.2% of average load 0.195344 LDB: TIME 405.586 LOAD: AVG 0.195344 MAX 0.214659 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.645 MB LDB: TIME 405.587 LOAD: AVG 0.195344 MAX 0.214659 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.785 MB LDB: TIME 405.587 LOAD: AVG 0.195344 MAX 0.214659 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.785 MB LDB: ============== END OF LOAD BALANCING =============== 405.589 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 405.594 PRESSURE: 124400 37.363 11.9694 243.501 -22.1738 -145.76 -229.717 145.193 -65.8279 7.58079 GPRESSURE: 124400 46.5458 121.214 233.449 -14.2365 -118.379 -283.158 10.4661 -74.1581 43.6028 PRESSAVG: 124400 89.886 11.3446 301.272 7.95984 -106.903 -77.676 183.696 105.709 -7.975 GPRESSAVG: 124400 85.8695 15.9377 307.739 14.3386 -104.631 -81.9875 185.759 110.354 -6.3979 TIMING: 124400 CPU: 392.461, 0.00336191/step Wall: 392.461, 0.00336191/step, 0.350759 hours remaining, 235.652344 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: 124400 3947.9026 20494.0296 14939.3176 245.8239 -202984.8335 3190.3442 123.8102 0.0000 51787.8025 -108255.8030 297.6252 -160043.6055 -107885.7656 297.9739 -33.6053 -9.4100 766495.5845 -8.3308 -8.3864 PRESSURE: 124440 -245.334 82.3484 73.5052 6.97527 23.0485 119.537 57.8722 204.865 151.543 GPRESSURE: 124440 -158.922 13.7022 77.1809 -32.8311 26.5399 151.508 77.0852 279.536 141.653 PRESSAVG: 124440 1.2163 58.8804 -0.767619 5.64798 2.13509 -101.723 -53.6369 24.5112 82.8929 GPRESSAVG: 124440 9.21304 67.7409 2.23786 -6.97963 -3.11937 -101.721 -58.7188 22.0303 81.3619 TIMING: 124440 CPU: 392.585, 0.00309998/step Wall: 392.585, 0.00309998/step, 0.323397 hours remaining, 235.855469 MB of memory in use. ENERGY: 124440 3930.4490 20367.1874 14822.8997 254.1144 -202749.3142 2835.3207 107.1925 0.0000 52202.5351 -108229.6154 300.0087 -160432.1506 -107858.6880 298.2302 -23.5806 3.0903 766641.2212 28.7481 29.1519 PRESSURE: 124480 -38.6103 -179.848 -71.6541 -218.596 124.693 -82.1835 2.74633 -77.2197 244.967 GPRESSURE: 124480 28.0882 -70.2888 -130.141 -184.738 67.2723 -19.5853 35.1025 -40.1052 294.935 PRESSAVG: 124480 -65.8151 -20.7538 93.4268 -88.1458 71.5338 3.95282 128.642 45.1836 31.6069 GPRESSAVG: 124480 -67.9158 -26.7819 83.2962 -84.8816 78.8651 1.01319 130.346 51.0129 26.3996 TIMING: 124480 CPU: 392.709, 0.00311196/step Wall: 392.709, 0.00311196/step, 0.324612 hours remaining, 235.855469 MB of memory in use. ENERGY: 124480 3969.7406 20408.2126 14842.2391 236.5280 -202860.1794 3024.3883 111.7306 0.0000 51984.5115 -108282.8288 298.7557 -160267.3403 -107925.0833 299.4756 110.3500 130.0984 765631.2826 12.4419 12.4496 PRESSURE: 124520 -310.879 -86.1329 -66.3467 -87.2616 5.66708 -49.2778 43.0918 -77.5129 190.427 GPRESSURE: 124520 -242.322 -64.7333 -92.7865 -148.022 79.3955 -133.535 85.7836 -84.9853 144.433 PRESSAVG: 124520 -43.0738 3.22664 28.274 -14.76 -19.8029 -28.2278 117.045 -50.9843 -54.1393 GPRESSAVG: 124520 -44.4551 -3.36421 21.7148 -8.20431 -29.004 -28.615 112.65 -56.5348 -44.9635 TIMING: 124520 CPU: 392.832, 0.00308017/step Wall: 392.832, 0.00308018/step, 0.321262 hours remaining, 235.855469 MB of memory in use. ENERGY: 124520 3990.6485 20274.5471 14906.2941 249.4609 -202706.3645 2712.7813 125.8448 0.0000 52251.5758 -108195.2119 300.2905 -160446.7877 -107829.3597 298.3319 -38.2615 -6.1647 765477.4337 -39.0053 -39.4742 PRESSURE: 124560 -189.735 276.314 -149.728 306.991 -198.935 40.2954 -16.2842 16.816 310.616 GPRESSURE: 124560 -126.233 237.737 -205.582 308.246 -144.115 49.1035 -37.1404 39.0472 282.256 PRESSAVG: 124560 -36.5819 -78.1333 -92.2515 -55.4073 -29.546 60.8514 28.6869 38.1657 -14.0657 GPRESSAVG: 124560 -38.4441 -76.2764 -80.832 -48.1518 -25.2603 69.1926 33.3802 36.483 -15.5272 TIMING: 124560 CPU: 392.957, 0.00311499/step Wall: 392.957, 0.00311499/step, 0.324859 hours remaining, 235.855469 MB of memory in use. ENERGY: 124560 4013.7710 20601.8871 14862.1713 228.3500 -202783.9444 2784.4416 111.5118 0.0000 52058.8529 -108122.9588 299.1829 -160181.8116 -107750.7019 299.4357 -26.0182 3.9692 766266.9807 -26.7312 -26.4105 PRESSURE: 124600 -272.011 -182.029 -592.179 -149.738 -328.88 -0.757774 -445.152 37.0375 -237.25 GPRESSURE: 124600 -219.423 -127.004 -633.493 -175.054 -345.517 -35.6514 -247.785 103.802 -215.356 PRESSAVG: 124600 68.1981 -55.5428 -1.90903 -23.2435 21.6477 62.6517 133.742 66.9106 -15.3067 GPRESSAVG: 124600 65.6425 -55.9642 -8.01543 -29.6892 23.3945 53.7677 132.488 70.8482 -16.6537 TIMING: 124600 CPU: 393.08, 0.0030709/step Wall: 393.08, 0.0030709/step, 0.320227 hours remaining, 235.855469 MB of memory in use. ENERGY: 124600 4064.9238 20423.9152 14930.2446 250.5089 -202486.0188 2586.7331 111.2311 0.0000 52061.6359 -108056.8262 299.1989 -160118.4621 -107691.2645 299.7782 -279.3805 -260.0986 767596.2624 24.8464 24.1278 PRESSURE: 124640 -257.674 -144.535 -144.218 -134.317 37.9641 23.8743 -37.5961 70.5981 -53.8519 GPRESSURE: 124640 -193.547 -83.813 -51.0461 -199.244 66.0973 12.7992 -55.8633 124.417 -66.267 PRESSAVG: 124640 22.3327 -68.5782 -115.235 -57.6749 74.3132 -60.8618 23.6318 6.36416 31.6374 GPRESSAVG: 124640 28.2455 -68.8669 -115.713 -59.488 76.1977 -58.0741 25.164 11.3491 25.198 TIMING: 124640 CPU: 393.203, 0.00306861/step Wall: 393.203, 0.00306861/step, 0.319954 hours remaining, 235.855469 MB of memory in use. ENERGY: 124640 3985.9785 20604.4057 14833.8442 260.3459 -202979.8633 3134.4880 114.2193 0.0000 51955.2585 -108091.3232 298.5876 -160046.5817 -107736.5700 299.4979 -91.1871 -64.5724 765396.3686 42.7611 43.2137 PRESSURE: 124680 184.903 -67.9809 61.6075 -93.0199 -8.08524 139.154 56.0407 168.208 -95.0306 GPRESSURE: 124680 206.89 34.261 76.8583 -161.96 25.1436 125.96 -20.8869 147.184 -75.2858 PRESSAVG: 124680 30.4586 -123.647 -83.5022 -129.985 -41.4251 6.75467 -33.1134 33.0156 21.2218 GPRESSAVG: 124680 27.4398 -119.37 -85.7718 -140.307 -46.8609 7.44153 -27.3682 25.0631 28.3102 TIMING: 124680 CPU: 393.326, 0.00309442/step Wall: 393.326, 0.00309442/step, 0.32261 hours remaining, 235.871094 MB of memory in use. ENERGY: 124680 3959.9209 20546.3513 14835.9744 275.2011 -202699.2363 2866.3968 124.3166 0.0000 51982.2482 -108108.8271 298.7427 -160091.0753 -107756.9605 299.3160 27.2624 52.2493 765240.1004 3.4184 2.9631 PRESSURE: 124720 169.347 -76.4954 30.7069 -82.4346 -150.665 -99.7126 -18.8865 -113.168 67.0596 GPRESSURE: 124720 242.605 -82.5863 14.9829 6.89889 -85.3384 -126.067 -108.348 -58.8942 29.116 PRESSAVG: 124720 -49.4003 -10.3104 -11.5246 -22.1663 10.1392 -66.825 -61.1397 -59.4425 -55.9401 GPRESSAVG: 124720 -50.7762 -19.5693 -6.53052 -11.0137 14.7068 -69.0411 -69.7877 -53.0655 -57.9734 TIMING: 124720 CPU: 393.451, 0.00310536/step Wall: 393.451, 0.00310536/step, 0.323716 hours remaining, 235.871094 MB of memory in use. ENERGY: 124720 4048.6119 20398.1631 14854.0478 258.5011 -202859.7051 2952.9856 129.6201 0.0000 52098.1200 -108119.6555 299.4086 -160217.7755 -107769.4700 299.0168 28.5805 62.1276 766136.6354 -31.7338 -31.3476 PRESSURE: 124760 -52.119 -33.4616 -16.5694 -25.399 -26.5307 274.11 -59.3005 226.041 144.026 GPRESSURE: 124760 -103.431 -137.176 -28.0548 123.981 38.3847 259.849 -53.9715 254.765 180.586 PRESSAVG: 124760 19.6398 -96.8043 64.2609 -94.7602 -95.9099 109.707 18.672 76.5241 56.4101 GPRESSAVG: 124760 21.4956 -89.361 62.7357 -103.811 -102.663 107.184 15.1843 70.8571 60.0207 TIMING: 124760 CPU: 393.575, 0.00310097/step Wall: 393.575, 0.00310098/step, 0.323225 hours remaining, 235.906250 MB of memory in use. ENERGY: 124760 3900.4827 20543.6283 14840.4713 253.4636 -202725.8931 3076.0650 116.3226 0.0000 51876.7797 -108118.6799 298.1366 -159995.4596 -107750.5796 298.6561 21.7920 38.5132 765718.1190 -6.6200 -7.0489 PRESSURE: 124800 -27.4493 -41.1955 191.196 -17.6582 -144.743 -49.2016 128.013 -137.489 -329.16 GPRESSURE: 124800 32.019 76.7911 223.917 -66.2562 -84.5908 -75.8441 101.992 -138.52 -342.218 PRESSAVG: 124800 52.1243 -91.4478 84.81 -71.6677 -39.2782 47.2751 30.6888 -18.1384 -1.19283 GPRESSAVG: 124800 46.8591 -90.1722 87.131 -66.1851 -27.8416 53.2836 32.8555 -19.0383 -4.85121 TIMING: 124800 CPU: 393.699, 0.00311035/step Wall: 393.699, 0.00311035/step, 0.324168 hours remaining, 235.906250 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: 124800 4030.1365 20448.7884 14933.8538 246.8268 -202845.9113 2874.2351 115.0815 0.0000 52031.9652 -108165.0240 299.0284 -160196.9892 -107809.4317 299.3682 -167.1176 -131.5966 765671.6627 3.8844 4.7221 PRESSURE: 124840 -421.559 69.8415 86.1584 74.2149 -223.689 177.588 68.8776 61.7123 43.2372 GPRESSURE: 124840 -359.458 65.8622 9.46618 33.3709 -196.893 169.151 -16.2762 -2.19568 12.6005 PRESSAVG: 124840 -76.925 -49.6389 108.311 -31.644 137.903 33.3612 61.7998 -76.6012 24.56 GPRESSAVG: 124840 -74.3511 -59.3671 105.71 -21.2748 131.505 34.1618 67.1154 -74.6233 26.3666 TIMING: 124840 CPU: 393.823, 0.00310567/step Wall: 393.823, 0.00310567/step, 0.323646 hours remaining, 236.164062 MB of memory in use. ENERGY: 124840 3998.7096 20350.0252 14870.0292 251.1771 -202400.2236 2588.0735 115.8662 0.0000 52141.0089 -108085.3340 299.6551 -160226.3429 -107720.9066 299.2402 -200.6702 -181.2500 766305.6343 28.5128 27.8402 PRESSURE: 124880 -7.32195 151.98 -379.933 114.207 -123.598 30.6336 -361.02 -50.2619 -154.592 GPRESSURE: 124880 70.8749 79.0929 -408.001 128.999 -101.236 43.166 -260.981 6.18311 -164.5 PRESSAVG: 124880 -30.1357 10.2391 -174.38 -13.0523 -6.42393 142.14 -158.196 41.2336 14.9628 GPRESSAVG: 124880 -30.424 13.6484 -166.252 -21.713 -10.262 140.984 -157.801 40.0671 20.281 TIMING: 124880 CPU: 393.946, 0.00308257/step Wall: 393.946, 0.00308257/step, 0.321204 hours remaining, 236.164062 MB of memory in use. ENERGY: 124880 4025.5632 20520.4433 14824.0683 257.1726 -202469.2661 2643.8523 118.1808 0.0000 52134.9251 -107945.0606 299.6201 -160079.9857 -107590.3618 298.9157 -95.1707 -64.9537 765414.2649 -7.1990 -6.8017 PRESSURE: 124920 99.1266 56.4075 225.623 36.5181 622.781 202.357 197.673 192.896 321.733 GPRESSURE: 124920 224.723 118.358 166.193 32.2986 552.265 55.3309 86.4122 226.004 328.375 PRESSAVG: 124920 -99.0433 -32.8271 40.3659 -64.6383 144.443 32.1501 42.3049 -11.5381 -2.85451 GPRESSAVG: 124920 -98.2905 -23.617 29.7078 -66.6485 144.471 34.7978 41.5217 -7.16125 -4.20502 TIMING: 124920 CPU: 394.07, 0.00308787/step Wall: 394.07, 0.00308786/step, 0.321721 hours remaining, 236.164062 MB of memory in use. ENERGY: 124920 3873.6796 20653.3816 14863.8711 227.6141 -202790.4804 3013.3187 113.8401 0.0000 52160.0402 -107884.7350 299.7645 -160044.7752 -107524.2589 299.4797 347.8802 368.4545 765102.9390 14.1819 13.9917 PRESSURE: 124960 -77.5161 226.869 -101.784 222.431 -155.864 -91.8555 -156.435 -65.6322 -110.991 GPRESSURE: 124960 -96.8407 201.646 -168.664 336.401 -110.126 -152.134 -100.411 -45.0311 -32.9593 PRESSAVG: 124960 6.65802 51.4825 59.4355 42.0858 9.15049 21.0888 2.69696 36.3196 32.1028 GPRESSAVG: 124960 4.33631 46.1121 67.623 37.4032 14.8524 19.9513 -7.76527 30.7778 28.7084 TIMING: 124960 CPU: 394.194, 0.00310566/step Wall: 394.194, 0.00310567/step, 0.323541 hours remaining, 236.164062 MB of memory in use. ENERGY: 124960 3948.1337 20570.1605 14804.7817 243.0636 -202867.2634 3064.3717 124.1892 0.0000 52211.4033 -107901.1597 300.0597 -160112.5630 -107525.8361 299.6163 -114.7906 -79.9754 765242.9542 15.9704 15.9657 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: 125000 198.607 -25.787 67.519 -61.0597 -64.2265 159.341 113.611 156.001 186.542 GPRESSURE: 125000 247.748 -36.9625 81.1345 -198.269 -55.0597 228.287 14.9617 157.571 167.49 PRESSAVG: 125000 -27.628 74.2226 101.939 53.8607 -135.994 -0.395733 97.739 22.1691 42.5047 GPRESSAVG: 125000 -26.2732 72.8281 98.9583 60.5884 -140.56 10.7615 100.02 24.1048 46.7925 TIMING: 125000 CPU: 394.377, 0.00456978/step Wall: 394.377, 0.00456977/step, 0.476018 hours remaining, 236.289062 MB of memory in use. ENERGY: 125000 3987.8058 20530.8920 14827.4818 242.3194 -202872.9225 3045.5122 119.6498 0.0000 52177.0527 -107942.2088 299.8622 -160119.2615 -107573.1009 300.0732 106.9740 120.0592 765869.1831 -40.3723 -40.0136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 PRESSURE: 125040 -52.3598 -162.701 -151.223 -169.622 63.2178 134.16 -119.638 106.019 -224.988 GPRESSURE: 125040 -105.785 -73.9502 -86.4534 -183.201 174.472 83.3411 -131.362 90.6628 -188.119 PRESSAVG: 125040 87.3571 -109.269 31.8068 -138.988 -105.861 0.0387278 92.1511 -23.0056 -48.4043 GPRESSAVG: 125040 89.2936 -117.05 33.8373 -135.45 -104.906 -11.6731 86.9311 -34.6953 -52.6822 TIMING: 125040 CPU: 394.503, 0.00315438/step Wall: 394.503, 0.00315438/step, 0.328547 hours remaining, 236.289062 MB of memory in use. ENERGY: 125040 3945.6509 20665.5201 14860.1161 257.2136 -202841.8312 3049.4720 124.3182 0.0000 51906.4738 -108033.0665 298.3072 -159939.5403 -107663.9272 299.6022 -71.3767 -39.8106 764859.2434 -22.3027 -22.7647 PRESSURE: 125080 -225.414 -160.062 71.7097 -118.598 152.163 -4.43101 115.684 -86.63 411.587 GPRESSURE: 125080 -175.412 -102.034 -50.1348 -135.63 144.959 64.8026 136.558 -53.5725 422.433 PRESSAVG: 125080 -9.96865 -53.7025 -63.1597 -33.9592 19.9932 45.1558 -34.6317 -18.6191 -23.4725 GPRESSAVG: 125080 -15.0765 -42.7788 -72.7884 -35.592 22.6833 49.8103 -28.3638 -4.38164 -19.5898 TIMING: 125080 CPU: 394.627, 0.00309381/step Wall: 394.627, 0.00309381/step, 0.322203 hours remaining, 236.289062 MB of memory in use. ENERGY: 125080 3989.3254 20540.7381 14869.9773 254.0808 -202848.2973 2956.2308 119.0778 0.0000 51975.1383 -108143.7288 298.7018 -160118.8671 -107784.2962 298.9160 112.7788 130.6599 764814.1425 -4.4827 -3.9944 PRESSURE: 125120 438.399 -176.342 219.891 -156.087 -279.405 117.758 239.753 51.1205 165.712 GPRESSURE: 125120 435.25 -217.856 199.561 -120.135 -271.714 90.6321 192.884 43.4533 252.688 PRESSAVG: 125120 95.7277 -217.888 75.3672 -181.547 -103.5 65.7238 119.308 0.00442992 -5.69461 GPRESSAVG: 125120 96.4547 -222.202 78.5144 -179.052 -108.081 61.3629 119.949 18.0116 -3.04915 TIMING: 125120 CPU: 394.752, 0.00311478/step Wall: 394.752, 0.00311478/step, 0.324353 hours remaining, 236.289062 MB of memory in use. ENERGY: 125120 4025.0567 20599.3732 14807.9967 261.1831 -202975.5266 3071.8326 112.9603 0.0000 52043.0867 -108054.0374 299.0923 -160097.1241 -107698.2755 299.4190 108.2352 138.7414 765276.7299 -4.4889 -4.8918 PRESSURE: 125160 -87.3971 22.5506 -256.846 -6.6453 287.836 -159.503 -248.502 -207.888 413.931 GPRESSURE: 125160 -0.0472351 16.8654 -226.227 10.4869 225.54 -120.026 -293.537 -156.158 468.405 PRESSAVG: 125160 -49.8572 6.33609 -1.9808 0.218497 42.2325 116.894 10.4646 58.9742 65.484 GPRESSAVG: 125160 -48.7531 -3.23537 2.67647 6.53451 43.8052 118.255 18.2359 36.0514 63.7176 TIMING: 125160 CPU: 394.875, 0.0030883/step Wall: 394.875, 0.0030883/step, 0.321561 hours remaining, 236.289062 MB of memory in use. ENERGY: 125160 4001.2460 20473.7994 14858.7791 246.2022 -203019.1142 3093.4490 106.6335 0.0000 52159.3426 -108079.6623 299.7605 -160239.0049 -107719.3860 299.6301 204.7899 231.2994 766090.1783 19.2864 19.5899 PRESSURE: 125200 -245.763 41.4757 36.707 31.8513 -199.648 475.291 17.6165 452.482 204.153 GPRESSURE: 125200 -232.232 31.0842 113.219 97.174 -105.371 437.133 -44.7712 463.362 164.878 PRESSAVG: 125200 -25.2112 -27.4153 60.8962 -47.787 -50.3645 37.5094 58.4412 0.141536 12.8294 GPRESSAVG: 125200 -22.9619 -9.83398 56.5385 -57.738 -45.6926 42.7859 46.068 8.22233 5.81518 TIMING: 125200 CPU: 394.998, 0.00307756/step Wall: 394.998, 0.00307757/step, 0.320409 hours remaining, 236.289062 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: 125200 3939.8284 20518.7973 14847.0881 240.5298 -203047.4140 2958.2309 111.8881 0.0000 52402.1442 -108028.9072 301.1558 -160431.0514 -107654.3095 300.0304 -80.4193 -57.5748 766351.1862 -20.9155 -20.9464 PRESSURE: 125240 -271.213 12.6098 -154.93 45.5271 -650.466 21.2621 -291.554 56.5379 -572.951 GPRESSURE: 125240 -278.318 -17.5081 -188.1 -109.852 -634.318 -85.5868 -134.744 193.557 -508.799 PRESSAVG: 125240 95.3987 -47.4777 -21.1614 -31.6888 -78.1219 172.046 -110.697 177.418 -84.0762 GPRESSAVG: 125240 91.3816 -54.8751 -14.9118 -41.5968 -80.7006 166.321 -104.991 177.97 -77.5105 TIMING: 125240 CPU: 395.122, 0.003094/step Wall: 395.122, 0.003094/step, 0.322085 hours remaining, 236.289062 MB of memory in use. ENERGY: 125240 3971.9222 20680.6292 14934.9200 256.6343 -202771.8631 2632.1607 112.8717 0.0000 52200.7096 -107982.0155 299.9982 -160182.7250 -107628.7441 300.3652 -498.2098 -473.8114 766150.1559 -22.2665 -22.2765 PRESSURE: 125280 -284.615 -102.227 181.005 -96.8734 -372.225 232.388 4.68277 292.891 -203.345 GPRESSURE: 125280 -284.636 -99.9986 187.453 -11.4594 -296.701 246.099 -110.001 130.742 -210.646 PRESSAVG: 125280 148.854 -51.125 187.794 -27.8341 -45.5064 137.342 19.0097 192.987 52.0494 GPRESSAVG: 125280 149.919 -53.1408 187.254 -13.3333 -42.8277 138.736 24.0745 180.946 48.0398 TIMING: 125280 CPU: 395.246, 0.00310486/step Wall: 395.246, 0.00310486/step, 0.323181 hours remaining, 236.289062 MB of memory in use. ENERGY: 125280 4007.3982 20540.2939 14844.2911 237.9557 -202296.5988 2337.6170 115.9487 0.0000 52236.6201 -107976.4741 300.2046 -160213.0943 -107617.0429 300.4100 -286.7283 -263.9945 766451.6736 51.7991 51.7105 PRESSURE: 125320 51.4578 294.749 -22.5395 276.747 -275.341 -144.721 -108.286 -138.474 -52.8397 GPRESSURE: 125320 28.3914 317.061 -78.955 230.98 -179.344 -116.249 -115.314 -149.995 -48.5303 PRESSAVG: 125320 -39.3773 42.8859 128.471 26.551 83.0269 -2.18514 5.32904 39.6324 0.0701366 GPRESSAVG: 125320 -33.0524 44.5216 123.66 16.3966 77.1061 -10.7672 1.51207 54.0968 0.754678 TIMING: 125320 CPU: 395.371, 0.00311451/step Wall: 395.371, 0.00311451/step, 0.324151 hours remaining, 236.289062 MB of memory in use. ENERGY: 125320 4064.7657 20272.7550 14901.7915 244.8687 -202745.9192 2960.3140 114.4405 0.0000 52132.8315 -108054.1522 299.6081 -160186.9838 -107676.3414 299.8940 -92.2411 -66.4943 764695.9099 14.5732 14.9361 PRESSURE: 125360 34.9905 -139.831 0.558313 -163.515 96.0552 232.229 0.861082 218.156 -56.4619 GPRESSURE: 125360 136.788 -0.660722 2.3107 -25.2093 118.432 217.215 106.503 212.293 -88.3216 PRESSAVG: 125360 -49.3772 -9.49311 187.689 -25.9587 -56.1987 8.81439 139.662 -8.88229 39.8712 GPRESSAVG: 125360 -51.2452 -3.89317 188.366 -18.4663 -49.3355 17.182 147.538 -16.3719 37.427 TIMING: 125360 CPU: 395.495, 0.00311011/step Wall: 395.495, 0.00311011/step, 0.323659 hours remaining, 236.289062 MB of memory in use. ENERGY: 125360 3898.3988 20787.2845 14913.4401 260.9157 -202535.3474 2706.5935 117.4909 0.0000 51940.6090 -107910.6149 298.5034 -159851.2238 -107549.8198 299.2837 24.8613 55.6328 764641.6071 -21.9016 -21.0512 PRESSURE: 125400 -148.285 157.189 14.2897 170.981 -159.705 -106.402 49.1295 -147.595 109.892 GPRESSURE: 125400 -193.237 72.5713 65.4563 41.5231 -151.182 -112.016 40.6711 -147.034 206.703 PRESSAVG: 125400 -17.585 36.7623 83.8457 36.3311 33.0623 44.0527 110.044 18.7884 -49.4356 GPRESSAVG: 125400 -19.6902 24.8463 80.4818 31.2281 33.9363 41.273 114.275 18.2458 -49.3518 TIMING: 125400 CPU: 395.618, 0.00308453/step Wall: 395.618, 0.00308453/step, 0.320963 hours remaining, 236.289062 MB of memory in use. ENERGY: 125400 4030.8277 20626.2746 14848.9204 227.9571 -202437.9830 2388.4158 108.1372 0.0000 52341.8486 -107865.6016 300.8093 -160207.4503 -107500.8320 300.0846 -66.0324 -45.9053 764179.8631 -11.3194 -11.7019 PRESSURE: 125440 -217.748 93.3631 -49.7384 104.378 59.0563 354.589 21.8903 268.581 374.392 GPRESSURE: 125440 -121.862 146.732 -69.6384 123.554 139.112 423.996 -35.8889 223.362 302.957 PRESSAVG: 125440 -53.2058 -16.0943 32.5817 -9.47777 -9.54875 95.9833 81.6571 41.2799 -0.804321 GPRESSAVG: 125440 -51.9215 -10.0012 43.348 -6.08432 -9.68913 99.9557 58.1616 42.4357 -0.957462 TIMING: 125440 CPU: 395.742, 0.00309695/step Wall: 395.742, 0.00309694/step, 0.32222 hours remaining, 236.289062 MB of memory in use. ENERGY: 125440 3985.9810 20533.2193 14824.0355 247.3576 -202686.3276 2776.5169 109.8605 0.0000 52344.6783 -107864.6787 300.8256 -160209.3570 -107502.7707 300.3295 71.8999 106.7355 764586.9395 -21.1863 -20.8560 PRESSURE: 125480 -314.232 41.4904 118.291 58.546 350.455 -139.907 163.98 -174.647 -43.8434 GPRESSURE: 125480 -318.81 -72.2624 155.423 111.767 321.256 -108.428 31.2458 -195.443 57.4943 PRESSAVG: 125480 -73.2387 -34.0604 -9.58505 -21.4173 84.7258 97.0728 50.4249 20.2597 -16.2741 GPRESSAVG: 125480 -73.2613 -36.6369 -18.4887 -14.5399 79.3805 96.2602 65.7585 26.8674 -12.2397 TIMING: 125480 CPU: 395.865, 0.00307591/step Wall: 395.865, 0.00307591/step, 0.319998 hours remaining, 236.289062 MB of memory in use. ENERGY: 125480 3993.0415 20656.7539 14842.7876 265.0847 -202895.0990 2935.7405 121.1934 0.0000 52263.7244 -107816.7730 300.3603 -160080.4974 -107453.0039 300.3337 -2.5400 19.9802 765387.9113 -1.5957 -2.0402 PRESSURE: 125520 -50.5382 -92.6382 14.7049 -58.8666 92.4792 133.755 1.28609 163.248 -15.9481 GPRESSURE: 125520 -107.347 -26.0114 -82.5162 -81.3156 173.98 134.114 45.0592 124.11 64.7119 PRESSAVG: 125520 13.0795 -14.2411 3.75154 13.7062 40.5486 56.1231 23.7775 60.5066 37.6658 GPRESSAVG: 125520 15.0024 -15.7307 6.00227 9.8584 40.3597 46.8951 20.1501 54.5467 34.0765 TIMING: 125520 CPU: 395.989, 0.00309896/step Wall: 395.989, 0.00309896/step, 0.322361 hours remaining, 236.289062 MB of memory in use. ENERGY: 125520 4029.2749 20615.0217 14863.0583 246.7042 -202790.8349 2975.3689 114.1654 0.0000 52109.9411 -107837.3005 299.4765 -159947.2416 -107459.9413 299.8919 8.6643 43.7815 765853.5680 30.4313 29.8129 PRESSURE: 125560 -25.0553 123.52 208.919 110.974 -214.898 77.3806 130.027 84.4968 254.36 GPRESSURE: 125560 36.2196 16.3767 190.682 80.5932 -188.447 61.7811 143.554 56.8848 224.812 PRESSAVG: 125560 -56.032 61.2201 90.4953 73.6259 -3.99602 -43.3434 38.568 -20.5706 47.8173 GPRESSAVG: 125560 -62.4125 63.9464 83.6817 76.8297 -1.57435 -32.3536 46.3616 -16.706 53.942 TIMING: 125560 CPU: 396.112, 0.00306904/step Wall: 396.112, 0.00306904/step, 0.319214 hours remaining, 236.289062 MB of memory in use. ENERGY: 125560 4025.9771 20552.8397 14917.2869 249.4010 -203078.0805 3154.5154 110.2299 0.0000 52232.3721 -107835.4584 300.1802 -160067.8305 -107472.7733 299.9032 4.8021 24.1946 765461.5237 -4.0702 -3.3483 PRESSURE: 125600 -45.4622 264.647 -129.967 241.556 -63.7004 121.654 -146.591 121.156 -436.22 GPRESSURE: 125600 44.2501 265.791 -86.8438 310.208 -71.3332 128.849 -286.58 122.394 -440.133 PRESSAVG: 125600 90.8799 -7.76807 -37.1506 -29.292 -68.796 -37.8972 -90.0017 -37.8343 23.0278 GPRESSAVG: 125600 97.4658 -18.7093 -25.6348 -36.5222 -67.5192 -37.749 -90.2126 -49.0165 15.637 TIMING: 125600 CPU: 396.236, 0.00310607/step Wall: 396.236, 0.00310607/step, 0.323032 hours remaining, 236.289062 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: 125600 4041.5901 20639.7816 14929.9657 247.9672 -202798.6873 2974.8379 103.9552 0.0000 52093.9131 -107766.6765 299.3844 -159860.5896 -107403.8017 300.4006 -181.7943 -155.7386 765800.1766 15.0372 15.1945 PRESSURE: 125640 -65.9008 -155.85 138.417 -186.755 -326.519 64.7996 141.709 24.858 -56.1693 GPRESSURE: 125640 -73.8977 -154.762 129.812 -107.51 -285.418 155.905 19.2241 -92.4007 -10.8996 PRESSAVG: 125640 65.0216 83.1951 -62.2038 59.2067 50.6854 16.2488 -65.575 -2.13178 -19.637 GPRESSAVG: 125640 69.3398 96.1862 -71.1171 64.0691 49.7308 22.4367 -72.3871 5.60985 -21.5125 TIMING: 125640 CPU: 396.361, 0.00311781/step Wall: 396.361, 0.0031178/step, 0.324217 hours remaining, 236.289062 MB of memory in use. ENERGY: 125640 4054.6208 20521.6692 14909.5399 263.3682 -202721.8054 2865.4921 113.4975 0.0000 52281.0209 -107712.5968 300.4597 -159993.6178 -107362.4891 300.6773 -149.5297 -123.4049 765218.2195 32.0233 32.5194 PRESSURE: 125680 -203.412 -139.934 -43.5911 -179.028 46.1713 -11.9948 -11.7376 -89.2198 -180.136 GPRESSURE: 125680 -156.562 -44.4546 -6.92777 -127.629 67.969 -116.102 111.546 -17.0987 -146.152 PRESSAVG: 125680 -59.6251 67.6289 36.3452 30.5104 -25.3016 51.9076 53.2599 -2.14401 0.490415 GPRESSAVG: 125680 -59.6839 58.8585 44.1695 26.9032 -25.0845 39.0678 50.2846 -5.99101 -1.37168 TIMING: 125680 CPU: 396.485, 0.00309239/step Wall: 396.485, 0.00309239/step, 0.32154 hours remaining, 236.289062 MB of memory in use. ENERGY: 125680 4053.7340 20384.4774 14856.5301 248.8337 -202537.1867 2761.7878 115.9657 0.0000 52359.7438 -107756.1143 300.9122 -160115.8581 -107399.8913 300.6197 -112.4589 -78.2481 765523.5740 -28.1454 -28.7134 PRESSURE: 125720 306.111 -17.8161 13.5757 -39.4792 36.8189 9.87999 47.5624 -74.8104 -227.813 GPRESSURE: 125720 241.627 -46.4696 24.7275 -17.7914 60.6933 -14.8765 -29.3076 54.349 -95.6253 PRESSAVG: 125720 6.09701 9.2228 4.28216 -27.0718 -90.2423 28.3813 46.2433 -61.8418 22.2668 GPRESSAVG: 125720 -1.16742 16.3185 6.93971 -31.3219 -87.942 31.7252 51.1601 -62.2618 26.9023 TIMING: 125720 CPU: 396.608, 0.00307838/step Wall: 396.608, 0.00307838/step, 0.320049 hours remaining, 236.289062 MB of memory in use. ENERGY: 125720 3950.4221 20501.9483 14838.7277 253.8755 -202910.4273 3147.1411 121.9955 0.0000 52346.2425 -107750.0747 300.8346 -160096.3172 -107388.3896 300.7716 38.3725 68.8982 765182.6501 -20.6262 -20.7357 PRESSURE: 125760 517.528 -295.766 -12.18 -244.471 -181.859 90.5191 -26.1508 8.83139 59.8099 GPRESSURE: 125760 563.426 -317.137 -28.7243 -153.015 -141.135 61.1397 16.2039 -38.1623 61.6022 PRESSAVG: 125760 2.68218 -44.2627 62.9244 -21.2214 -105.083 92.5751 65.714 5.57263 24.1862 GPRESSAVG: 125760 1.68934 -45.874 59.5926 -22.0707 -103.233 97.8349 57.5222 4.95122 21.7382 TIMING: 125760 CPU: 396.731, 0.00307144/step Wall: 396.731, 0.00307144/step, 0.319293 hours remaining, 236.289062 MB of memory in use. ENERGY: 125760 3898.8738 20443.2959 14824.5278 254.0214 -202540.8875 3042.1032 129.9557 0.0000 52178.3928 -107769.7170 299.8699 -159948.1097 -107389.7511 299.7079 131.8261 161.2977 764992.5078 -26.0717 -26.6019 PRESSURE: 125800 -267.01 64.2435 265.209 62.5957 -379.585 -29.5542 205.082 -30.3289 69.6131 GPRESSURE: 125800 -254.057 27.995 223.526 -50.1933 -339.092 -139.009 51.1944 144.849 98.2379 PRESSAVG: 125800 -22.0321 108.911 113.283 136.861 -72.1645 53.487 75.0948 5.0513 -19.0346 GPRESSAVG: 125800 -16.9786 108.241 116.478 137.684 -82.4498 44.4896 77.7159 17.8456 -13.5884 TIMING: 125800 CPU: 396.854, 0.00308345/step Wall: 396.854, 0.00308345/step, 0.320507 hours remaining, 236.289062 MB of memory in use. ENERGY: 125800 4042.2983 20493.7922 14876.3069 258.6818 -202288.3795 2583.9798 122.4840 0.0000 52195.1887 -107715.6477 299.9665 -159910.8364 -107353.7811 299.6278 -192.3271 -164.9701 765312.5460 -37.7438 -37.6722 PRESSURE: 125840 -213.08 138.554 94.7077 86.524 -124.865 313.755 47.9382 318.257 -342.418 GPRESSURE: 125840 -85.7366 174.469 43.2659 66.9187 -99.0731 328.028 164.488 226.919 -398.47 PRESSAVG: 125840 41.1772 83.5491 16.0914 59.4036 -41.6695 109.393 -43.0617 138.451 -64.4825 GPRESSAVG: 125840 39.9923 87.9819 14.865 58.8655 -36.5778 115.294 -38.3362 128.553 -68.7023 TIMING: 125840 CPU: 396.977, 0.00306662/step Wall: 396.977, 0.00306663/step, 0.318725 hours remaining, 236.289062 MB of memory in use. ENERGY: 125840 4075.6014 20630.2672 14817.7875 256.1650 -202986.8710 3004.7881 127.3589 0.0000 52336.9200 -107737.9829 300.7810 -160074.9028 -107374.3437 300.8621 -226.7878 -194.4265 764329.1758 -21.6583 -21.7626 PRESSURE: 125880 234.329 407.654 148.002 360.569 -58.7661 -10.231 86.4305 -55.952 62.7997 GPRESSURE: 125880 251.327 381.12 84.1208 401.911 -74.2197 5.32934 140.096 58.5617 127.776 PRESSAVG: 125880 106.464 164.504 49.649 117.909 -145.466 129.259 6.58163 91.3088 47.9842 GPRESSAVG: 125880 105.953 156.904 39.3277 128.472 -144.701 128.939 5.75095 93.6715 49.3066 TIMING: 125880 CPU: 397.1, 0.00308689/step Wall: 397.1, 0.00308689/step, 0.320796 hours remaining, 236.289062 MB of memory in use. ENERGY: 125880 3990.2149 20486.7083 14922.7436 230.9324 -202927.9219 3018.7852 118.0314 0.0000 52466.1188 -107694.3873 301.5235 -160160.5061 -107325.5518 300.9312 79.4542 101.6279 764743.4867 2.9942 3.5196 PRESSURE: 125920 76.9838 382.722 148.379 283.551 -378.889 -83.4523 70.6121 -112.921 31.9584 GPRESSURE: 125920 73.6831 373.046 140.935 331.08 -330.248 -43.9445 118.685 -160.031 76.9564 PRESSAVG: 125920 190.959 79.1313 83.1322 10.533 -158.549 -113.82 7.78013 -147.087 13.2031 GPRESSAVG: 125920 189.989 79.7796 89.7128 3.42644 -159.057 -117.449 13.1834 -148.204 14.0467 TIMING: 125920 CPU: 397.224, 0.00310542/step Wall: 397.224, 0.00310542/step, 0.322687 hours remaining, 236.289062 MB of memory in use. ENERGY: 125920 3940.5096 20525.7413 14859.2683 249.8209 -202615.5007 2862.6641 113.2052 0.0000 52395.8117 -107668.4797 301.1194 -160064.2913 -107299.4803 300.6649 -89.9823 -59.8694 765963.6389 15.2043 14.9931 PRESSURE: 125960 -150.384 83.7223 -19.0903 -58.0994 -67.5091 35.9921 -109.746 -40.5915 -77.8729 GPRESSURE: 125960 -121.389 120.297 -17.8015 -53.0738 -31.8867 0.628134 -54.7989 -46.8274 -61.204 PRESSAVG: 125960 65.7198 169.18 119.132 36.4403 -6.78045 -13.0626 23.3504 -54.4735 -35.4771 GPRESSAVG: 125960 67.8181 174.847 110.844 38.095 -5.91395 -15.794 24.5147 -45.9235 -37.2609 TIMING: 125960 CPU: 397.349, 0.0031142/step Wall: 397.349, 0.00311421/step, 0.323566 hours remaining, 236.289062 MB of memory in use. ENERGY: 125960 3934.2342 20619.7667 14852.3318 266.2656 -202774.3487 2753.3569 120.6054 0.0000 52428.9807 -107798.8074 301.3101 -160227.7881 -107444.3181 300.4586 -98.5887 -71.4933 765965.6922 7.8207 8.2144 PRESSURE: 126000 33.9233 100.206 170.842 -0.448689 83.9784 -9.36998 125.52 -186.474 302.603 GPRESSURE: 126000 131.029 14.8994 178.624 20.615 11.4098 25.4182 151.057 -248.908 360.067 PRESSAVG: 126000 -9.0649 131.687 134.601 5.78916 28.0291 -17.6606 66.032 -149.589 -45.2263 GPRESSAVG: 126000 -7.79967 128.509 149.562 6.0994 22.8204 -12.463 58.6881 -162.003 -42.5488 TIMING: 126000 CPU: 397.475, 0.00314999/step Wall: 397.475, 0.00314999/step, 0.327249 hours remaining, 236.289062 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: 126000 3969.5689 20535.7229 14931.2681 249.0283 -202682.1285 3029.8266 118.2538 0.0000 52033.1721 -107815.2878 299.0354 -159848.4599 -107446.7871 300.1642 140.1682 167.5020 765213.6908 -8.7540 -9.1760 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 -146.866 289.666 396.241 321.883 -230.904 230.85 394.089 102.464 -859.292 GPRESSURE: 126040 -74.5517 247.105 343.582 396.036 -261.122 202.016 497.668 30.4363 -827.862 PRESSAVG: 126040 -15.7098 23.5285 123.217 -12.8597 36.9107 94.6415 105.924 -65.3891 15.5388 GPRESSAVG: 126040 -14.2556 24.9534 115.461 -9.41442 41.5823 100.571 113.2 -72.9921 10.3187 TIMING: 126040 CPU: 397.647, 0.00428974/step Wall: 397.647, 0.00428975/step, 0.445609 hours remaining, 236.414062 MB of memory in use. ENERGY: 126040 3983.5169 20435.1597 14911.9365 254.1198 -202369.8396 2616.7244 115.9469 0.0000 52135.3119 -107917.1235 299.6224 -160052.4354 -107550.9629 299.8671 -412.3539 -387.8451 766588.7107 12.2466 12.5485 PRESSURE: 126080 -384.477 -9.06326 299.396 65.7085 -371.714 198.48 306.788 170.889 -155.349 GPRESSURE: 126080 -319.127 -67.8793 259.229 -130.388 -323.859 111.009 158.972 114.601 -212.834 PRESSAVG: 126080 106.307 -11.5565 167.218 43.002 -90.8326 75.5927 174.133 -4.49444 -47.1495 GPRESSAVG: 126080 107.747 -10.2392 161.669 37.8293 -94.0128 72.203 171.263 6.79805 -45.4375 TIMING: 126080 CPU: 397.771, 0.00309689/step Wall: 397.771, 0.00309688/step, 0.321663 hours remaining, 236.414062 MB of memory in use. ENERGY: 126080 4034.1344 20608.4743 14913.0793 249.0915 -202506.3776 2762.1154 119.3387 0.0000 51999.3061 -107820.8380 298.8407 -159820.1441 -107462.1681 299.3613 -303.8463 -285.2734 766503.5280 -10.5583 -10.5679 PRESSURE: 126120 93.1187 -57.9354 23.405 78.3607 124.245 -169.194 9.75454 -103.054 47.7688 GPRESSURE: 126120 100.139 -28.0241 -9.34953 164.98 120.044 -123.836 -21.0703 18.657 118.383 PRESSAVG: 126120 99.8225 -55.9052 29.1607 51.4735 -30.4965 -30.5233 20.8984 -8.41382 17.2925 GPRESSAVG: 126120 91.4516 -50.1614 35.2278 55.3008 -25.8493 -37.2637 5.68468 2.0643 20.5829 TIMING: 126120 CPU: 397.894, 0.00309047/step Wall: 397.894, 0.00309047/step, 0.320963 hours remaining, 236.414062 MB of memory in use. ENERGY: 126120 4067.4473 20667.5095 14942.4547 242.8087 -203207.3214 3147.6423 108.2267 0.0000 52278.1043 -107753.1279 300.4430 -160031.2322 -107400.3890 299.8195 88.3776 112.8551 765286.0207 28.8728 28.7284 PRESSURE: 126160 385.074 -44.5517 166.097 81.3672 84.4738 -288.703 178.201 -182.127 149.403 GPRESSURE: 126160 455.259 -66.737 258.854 -31.4648 43.6558 -290.695 100.698 -99.244 193.302 PRESSAVG: 126160 19.7029 -81.1984 44.4393 54.4443 74.6015 -122.773 53.1828 -28.1469 26.1479 GPRESSAVG: 126160 25.6718 -89.097 48.9947 47.7312 67.78 -116.892 64.411 -34.7742 25.1628 TIMING: 126160 CPU: 398.018, 0.00309262/step Wall: 398.018, 0.00309262/step, 0.321151 hours remaining, 236.414062 MB of memory in use. ENERGY: 126160 4097.4102 20556.2197 14903.5755 239.6211 -203154.7679 3285.2768 110.0852 0.0000 52209.7324 -107752.8470 300.0500 -159962.5794 -107405.2942 300.1527 206.3170 230.7389 766223.5624 40.1508 39.5382 PRESSURE: 126200 249.123 -129.151 164.472 -57.414 106.483 -69.9007 147.019 -15.0452 279.413 GPRESSURE: 126200 217.661 -28.2278 93.5663 -86.7165 201.026 -145.785 239.818 -160.512 310.63 PRESSAVG: 126200 32.267 -94.6386 98.8216 4.69431 -124.975 7.15019 91.7884 86.0326 -33.3585 GPRESSAVG: 126200 30.7984 -91.2401 94.4122 7.13354 -118.426 3.25744 87.1986 79.9716 -39.2353 TIMING: 126200 CPU: 398.141, 0.00309025/step Wall: 398.141, 0.00309025/step, 0.320871 hours remaining, 236.414062 MB of memory in use. ENERGY: 126200 3936.1285 20612.4891 14844.3411 260.1076 -203069.5841 3269.1743 110.3375 0.0000 52221.2281 -107815.7779 300.1161 -160037.0060 -107449.9560 299.9918 211.6730 243.1058 766032.5197 -42.0222 -42.2875 PRESSURE: 126240 181.959 32.4321 445.672 61.8149 -113.426 -22.8112 455.266 -27.8149 -157.298 GPRESSURE: 126240 289.4 13.0192 515.724 -11.7724 -22.7292 -42.8156 231.997 171.111 -266.688 PRESSAVG: 126240 100.364 -39.7798 6.65218 15.6379 -13.2709 -112.208 2.11552 -87.2048 40.6543 GPRESSAVG: 126240 107.458 -38.1164 11.2662 17.8884 -20.9272 -114.528 -5.23362 -81.243 43.2767 TIMING: 126240 CPU: 398.265, 0.00309843/step Wall: 398.265, 0.00309843/step, 0.321686 hours remaining, 236.414062 MB of memory in use. ENERGY: 126240 4001.3038 20662.3014 14891.7540 247.5813 -203148.7397 3305.1252 106.3478 0.0000 52080.1763 -107854.1498 299.3055 -159934.3261 -107495.2069 300.4489 -29.5882 -0.0059 765747.7380 42.5826 43.2693 PRESSURE: 126280 -239.196 66.4401 -106.991 47.8913 -315.576 177.512 -73.7841 130.974 -456.512 GPRESSURE: 126280 -184.506 54.7298 -112.946 52.8127 -258.519 183.571 16.8838 137.108 -475.118 PRESSAVG: 126280 58.2873 110.386 23.2444 109.001 -70.5275 98.829 49.9121 63.9471 -1.51369 GPRESSAVG: 126280 47.5652 102.771 15.6082 102.543 -64.3201 109.982 68.6688 50.2882 0.622714 TIMING: 126280 CPU: 398.39, 0.00310567/step Wall: 398.39, 0.00310567/step, 0.322403 hours remaining, 236.414062 MB of memory in use. ENERGY: 126280 4020.0264 20594.3806 14903.5500 254.2079 -202681.4781 2876.9168 102.3103 0.0000 52059.4037 -107870.6823 299.1861 -159930.0860 -107504.4253 299.5883 -337.0947 -306.0479 767343.4123 -4.5846 -5.3774 PRESSURE: 126320 -276.398 -137.024 224.817 -191.967 -79.2052 129.558 259.26 117.285 -384.926 GPRESSURE: 126320 -237.821 -165.73 131.415 -115.166 -105.082 161.061 247.093 119.923 -315.081 PRESSAVG: 126320 32.8217 20.4532 45.8997 -21.2509 45.3286 55.0923 89.1249 30.7117 -32.8537 GPRESSAVG: 126320 35.6066 31.2951 57.0487 -18.1117 43.4725 46.7287 79.9125 43.4912 -34.1949 TIMING: 126320 CPU: 398.513, 0.00309615/step Wall: 398.513, 0.00309615/step, 0.32138 hours remaining, 236.414062 MB of memory in use. ENERGY: 126320 3987.1067 20732.9135 14871.2789 258.7005 -202718.4464 2846.5136 125.1665 0.0000 51992.9392 -107903.8275 298.8041 -159896.7667 -107540.4305 300.1955 -246.8429 -219.3283 767898.2012 15.0988 14.9614 PRESSURE: 126360 -225.339 322.947 -181.343 250.213 -93.1181 150.557 -187.948 103.707 -35.9857 GPRESSURE: 126360 -161.053 397.616 -173.598 191.435 -17.5402 174.25 -100.198 -79.8654 -91.278 PRESSAVG: 126360 -43.9835 137.099 -3.42954 79.0175 -11.9309 64.9555 1.46879 36.8686 81.7674 GPRESSAVG: 126360 -42.9248 132.699 -14.0383 79.2578 -7.21987 69.8356 -0.602979 33.0055 77.0947 TIMING: 126360 CPU: 398.638, 0.00310497/step Wall: 398.638, 0.00310497/step, 0.322262 hours remaining, 236.414062 MB of memory in use. ENERGY: 126360 4007.7423 20616.0252 14843.7356 245.4057 -203021.9736 2977.7104 124.0848 0.0000 52186.1882 -108021.0815 299.9147 -160207.2696 -107662.1761 299.9001 -118.1477 -89.9571 767048.0852 8.6177 8.9833 PRESSURE: 126400 -216.084 203.262 12.5246 140.161 -86.0845 -53.4384 67.7999 -76.7043 84.6663 GPRESSURE: 126400 -221.845 145.382 16.5445 161.212 -14.2967 22.6936 -60.2531 -80.2597 97.0675 PRESSAVG: 126400 -56.4403 153.659 -37.6303 76.1481 -88.8562 73.627 -13.0695 34.874 -28.6525 GPRESSAVG: 126400 -55.2081 157.212 -40.2549 78.0896 -92.8415 78.6248 -10.8237 35.5148 -25.9933 TIMING: 126400 CPU: 398.762, 0.00310318/step Wall: 398.762, 0.00310318/step, 0.322041 hours remaining, 236.414062 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: 126400 4059.6557 20454.9801 14864.0283 251.7638 -202250.6598 2534.3522 119.2610 0.0000 52003.1422 -107963.4765 298.8628 -159966.6187 -107599.2524 299.1626 -72.5008 -46.3579 767196.5158 -57.9830 -58.0143 PRESSURE: 126440 -73.1704 196.527 147.673 186.487 -72.6284 55.3865 214.282 93.7525 -192.895 GPRESSURE: 126440 -62.5634 141.488 117.13 180.32 13.0539 10.882 279.005 93.52 -198.625 PRESSAVG: 126440 27.0201 57.3785 -100.619 18.7953 -108.402 79.7131 -23.2374 81.5908 -36.6436 GPRESSAVG: 126440 17.6595 40.429 -101.737 25.4962 -104.138 67.586 -19.2277 95.1372 -30.7475 TIMING: 126440 CPU: 398.886, 0.00310192/step Wall: 398.886, 0.00310192/step, 0.321876 hours remaining, 236.414062 MB of memory in use. ENERGY: 126440 4057.9197 20605.4357 14806.8000 251.0168 -202554.1726 2775.7858 126.1399 0.0000 52040.3713 -107890.7034 299.0767 -159931.0747 -107523.4953 299.1691 -112.8980 -82.7115 765959.7480 -39.3418 -39.0752 PRESSURE: 126480 -65.6301 54.4589 31.8916 77.7913 34.7176 -22.4321 65.7048 31.9486 -17.2585 GPRESSURE: 126480 30.9203 -78.1745 37.3844 134.072 56.4701 112.313 -22.513 -105.623 -52.3553 PRESSAVG: 126480 9.67789 5.96369 9.23409 25.1008 16.3054 -83.3075 53.48 -29.7587 8.90503 GPRESSAVG: 126480 19.1641 13.1898 17.1281 22.6566 15.2253 -85.2221 52.054 -35.3439 -0.416439 TIMING: 126480 CPU: 399.01, 0.0030979/step Wall: 399.01, 0.0030979/step, 0.321424 hours remaining, 236.414062 MB of memory in use. ENERGY: 126480 4029.7053 20572.2121 14850.8483 256.7395 -202843.2963 3202.5438 115.7737 0.0000 51913.7392 -107901.7344 298.3490 -159815.4735 -107548.5550 299.6607 -16.0570 11.6784 764804.2286 11.6294 11.3243 PRESSURE: 126520 -105.171 91.1319 -246.735 112.538 21.9832 -178.07 -229.976 -113.124 -460.818 GPRESSURE: 126520 -108.486 84.5087 -176.175 193.72 71.8342 -30.1336 -95.4865 -90.6693 -419.969 PRESSAVG: 126520 129.007 40.5869 -5.64496 65.3082 -14.6201 -28.7715 21.3622 24.6146 42.2569 GPRESSAVG: 126520 126.738 46.9714 -7.05282 65.0508 -20.0061 -24.2482 18.3325 14.9785 50.1414 TIMING: 126520 CPU: 399.134, 0.00311718/step Wall: 399.134, 0.00311718/step, 0.32339 hours remaining, 236.414062 MB of memory in use. ENERGY: 126520 4052.7969 20592.3553 14872.8675 241.0724 -202843.8800 3046.6641 109.2797 0.0000 52014.4699 -107914.3743 298.9279 -159928.8441 -107564.3336 299.2930 -181.3352 -152.2069 766108.9766 52.2145 52.2912 PRESSURE: 126560 160.173 35.0993 63.9325 29.3475 -115.323 51.1355 39.1758 97.1105 416.532 GPRESSURE: 126560 159.76 12.1545 42.343 0.186183 -49.042 5.95854 26.335 116.234 423.025 PRESSAVG: 126560 -14.9661 -10.8391 -9.70313 -3.55353 58.4535 69.7015 -3.0183 133.125 85.3082 GPRESSAVG: 126560 -14.73 -8.82722 -4.44225 -15.5314 58.4593 72.5805 -1.9169 134.392 83.7195 TIMING: 126560 CPU: 399.258, 0.00309126/step Wall: 399.258, 0.00309126/step, 0.320666 hours remaining, 236.414062 MB of memory in use. ENERGY: 126560 4010.1804 20674.8913 14810.1864 251.1706 -202966.1677 3253.0709 106.7990 0.0000 51923.9541 -107935.9150 298.4077 -159859.8692 -107582.3434 299.6605 153.7939 177.9145 765900.2924 42.9318 42.4830 PRESSURE: 126600 228.93 -110.083 38.2953 -119.533 -204.77 -191.435 -45.2656 -159.515 193.244 GPRESSURE: 126600 322.528 -180.354 89.5319 -186.599 -182.954 -187.718 27.6643 2.32618 170.262 PRESSAVG: 126600 114.218 -48.1684 42.3768 -58.6158 -57.9076 -9.48531 -26.2911 33.11 -44.7914 GPRESSAVG: 126600 109.512 -58.9918 36.2236 -51.4693 -57.4159 -24.7126 -22.5748 47.8545 -41.0604 TIMING: 126600 CPU: 399.382, 0.00309006/step Wall: 399.382, 0.00309006/step, 0.320508 hours remaining, 236.414062 MB of memory in use. ENERGY: 126600 4059.5299 20452.5637 14892.1106 247.1479 -202474.7912 2788.8549 119.9931 0.0000 51914.6357 -107999.9554 298.3541 -159914.5911 -107650.1081 299.2038 72.4681 103.2790 767349.0102 3.8396 3.6786 PRESSURE: 126640 130.435 -36.6728 72.4173 -52.3322 28.9343 291.988 -50.9656 325.442 182.586 GPRESSURE: 126640 171.309 34.3398 -4.21471 -77.8802 47.4998 212.055 33.1366 301.085 204.857 PRESSAVG: 126640 186.377 -23.4847 108.532 -36.0745 -95.2619 -37.7893 5.80727 -3.13619 -19.7833 GPRESSAVG: 126640 191.838 -17.0107 108.992 -37.9911 -95.8207 -28.9927 4.85457 -20.6055 -25.8157 TIMING: 126640 CPU: 399.505, 0.00309158/step Wall: 399.505, 0.00309158/step, 0.320631 hours remaining, 236.660156 MB of memory in use. ENERGY: 126640 4014.9583 20599.8264 14922.5874 241.1131 -202772.4661 2956.1156 118.5018 0.0000 52010.4816 -107908.8819 298.9050 -159919.3635 -107553.2621 299.4279 113.9851 141.2221 766131.1058 23.7772 23.4005 PRESSURE: 126680 94.5439 51.599 119.649 20.8069 -156.517 -236.683 55.889 -229.51 -141.239 GPRESSURE: 126680 87.7309 103.425 174.523 -133.49 -98.2553 -129.319 29.5897 -216.078 -109.704 PRESSAVG: 126680 104.557 -101.18 87.9726 -125.879 -108.947 -169.519 -10.3272 -148.505 10.0874 GPRESSAVG: 126680 96.598 -97.8563 86.6999 -121.022 -103.281 -164.846 -25.9379 -143.588 11.7456 TIMING: 126680 CPU: 399.629, 0.0031029/step Wall: 399.629, 0.0031029/step, 0.321771 hours remaining, 236.660156 MB of memory in use. ENERGY: 126680 4039.0851 20636.4303 14904.6757 235.8205 -203010.8249 2967.2741 119.0528 0.0000 52223.3445 -107885.1419 300.1283 -160108.4864 -107518.7067 299.7558 -67.7372 -40.0760 766425.1434 1.8989 1.6876 PRESSURE: 126720 -95.406 119.346 -247.79 90.0198 402.733 -56.6364 -260.794 -11.3503 13.365 GPRESSURE: 126720 -54.0312 127.033 -351.28 74.0237 394.072 -79.5174 -171.271 -137.672 77.2283 PRESSAVG: 126720 -100.373 75.7576 -52.0496 46.2372 7.39443 23.7404 -86.4923 32.3392 -23.1392 GPRESSAVG: 126720 -95.8848 69.9025 -51.2568 42.8232 3.35275 27.9774 -75.0009 23.7812 -22.0576 TIMING: 126720 CPU: 399.754, 0.0031137/step Wall: 399.754, 0.0031137/step, 0.322856 hours remaining, 236.652344 MB of memory in use. ENERGY: 126720 4091.3151 20439.1444 14835.7406 262.3428 -203392.1641 3426.1243 122.7524 0.0000 52485.7096 -107729.0348 301.6361 -160214.7444 -107365.9872 300.4660 106.8974 139.0898 766531.4375 -38.7059 -38.1966 PRESSURE: 126760 104.514 -62.5465 189.087 -95.6917 -17.1755 -35.5415 189.487 87.1545 -158.805 GPRESSURE: 126760 195.304 -53.8919 228.604 -202.852 -61.6575 1.37102 266.2 137.584 -114.097 PRESSAVG: 126760 33.4075 -33.2338 4.23367 -57.6522 -6.81662 -127.078 9.2128 -44.2721 36.1323 GPRESSAVG: 126760 35.5649 -25.4758 6.76046 -65.8832 -12.4635 -127.958 5.0884 -41.1361 38.7887 TIMING: 126760 CPU: 399.877, 0.00308184/step Wall: 399.877, 0.00308184/step, 0.319518 hours remaining, 236.652344 MB of memory in use. ENERGY: 126760 4103.8488 20659.5293 14889.6406 252.2952 -203178.1649 3268.8930 123.5967 0.0000 52124.0991 -107756.2622 299.5579 -159880.3613 -107390.8544 300.2697 -23.8219 6.5165 766516.6426 20.9077 20.6301 PRESSURE: 126800 -496.726 17.4791 -68.527 -24.5706 97.657 114.699 -62.1712 208.32 70.4792 GPRESSURE: 126800 -459.639 100.587 -95.041 -53.4009 139.654 -37.6839 -164.71 241.276 72.0664 PRESSAVG: 126800 -105.623 30.1461 -49.6397 -6.34491 70.6065 -53.4809 -47.0546 76.2499 -14.0247 GPRESSAVG: 126800 -107.445 26.7998 -52.0558 -5.54174 73.9991 -60.2698 -49.2051 77.0889 -15.413 TIMING: 126800 CPU: 400.001, 0.00309842/step Wall: 400.001, 0.00309842/step, 0.321203 hours remaining, 236.652344 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: 126800 3981.6968 20662.3387 14885.0099 252.9361 -202417.2351 2818.7491 122.8110 0.0000 51801.8483 -107891.8451 297.7059 -159693.6934 -107531.1904 299.9914 -109.5300 -82.6396 767712.0700 -16.3470 -16.2865 PRESSURE: 126840 -281.457 -13.7381 -94.2406 -72.0249 31.4503 135.826 -89.0853 113.91 -167.061 GPRESSURE: 126840 -159.816 -70.905 -117.003 -7.34002 19.7606 159.615 -13.8475 103.773 -209.535 PRESSAVG: 126840 -15.2808 124.455 29.7785 72.8703 62.1083 -24.3933 20.0331 11.3115 -21.2106 GPRESSAVG: 126840 -12.5408 114.745 34.2288 79.837 61.4715 -26.2159 23.2908 12.1515 -22.8141 TIMING: 126840 CPU: 400.125, 0.00308543/step Wall: 400.125, 0.00308542/step, 0.319821 hours remaining, 236.652344 MB of memory in use. ENERGY: 126840 4011.7913 20632.7179 14854.5677 238.5321 -202985.4846 3136.3009 123.0032 0.0000 52165.9291 -107822.6425 299.7983 -159988.5716 -107464.1846 299.5585 -139.0224 -116.5301 767623.7353 8.5389 8.7055 PRESSURE: 126880 257.122 -126.059 144.541 -182.787 -39.9472 -93.4648 176.448 -188.294 -42.6498 GPRESSURE: 126880 289.804 -157.434 174.149 -293.589 22.6048 -152.087 89.4783 -229.549 -47.5296 PRESSAVG: 126880 -104.743 -56.9979 61.254 -109.335 95.293 19.6148 83.9114 -35.8306 11.9289 GPRESSAVG: 126880 -105.476 -47.6856 51.3294 -116.938 99.6221 21.4887 93.6499 -35.3877 10.1521 TIMING: 126880 CPU: 400.248, 0.00309026/step Wall: 400.248, 0.00309026/step, 0.320288 hours remaining, 236.652344 MB of memory in use. ENERGY: 126880 4026.7388 20615.7367 14826.9522 255.1831 -202869.9618 3010.8557 114.6530 0.0000 52217.6616 -107802.1806 300.0956 -160019.8422 -107438.1871 300.0399 58.1749 88.2931 767285.1337 0.8264 1.4327 PRESSURE: 126920 -48.4034 100.783 67.2552 28.6158 210.541 133.683 100.137 11.854 -33.774 GPRESSURE: 126920 66.0501 94.5326 68.9107 16.1622 181.266 164.215 121.999 -91.9944 -51.1412 PRESSAVG: 126920 -22.8233 -44.1164 53.5567 -107.169 -78.7329 50.4554 92.3462 -71.119 33.5521 GPRESSAVG: 126920 -20.1499 -46.7444 68.2611 -104.234 -84.7908 44.5238 85.0601 -66.052 36.1459 TIMING: 126920 CPU: 400.373, 0.00310907/step Wall: 400.373, 0.00310907/step, 0.322203 hours remaining, 236.652344 MB of memory in use. ENERGY: 126920 3985.6576 20479.8509 14893.3884 256.2501 -203073.1685 3266.8724 115.2472 0.0000 52290.0265 -107785.8755 300.5115 -160075.9019 -107418.8000 299.9860 42.7879 65.3917 766554.5199 -22.6680 -22.9316 PRESSURE: 126960 48.2749 -104.828 86.9723 -160.497 -165.258 86.2958 44.5947 19.9201 -25.0645 GPRESSURE: 126960 9.18631 -54.2818 29.9066 -193.363 -64.378 106.164 -18.9107 130.074 4.45363 PRESSAVG: 126960 12.4946 37.8412 -17.5285 -35.2424 -85.251 115.74 -24.5438 12.35 -7.66586 GPRESSAVG: 126960 9.13705 36.6215 -29.0532 -38.5526 -83.2674 124.572 -23.7586 13.8649 -7.86013 TIMING: 126960 CPU: 400.497, 0.0031017/step Wall: 400.497, 0.0031017/step, 0.321405 hours remaining, 236.652344 MB of memory in use. ENERGY: 126960 4000.4436 20538.7163 14880.6855 243.6995 -202960.7339 3109.9987 109.8379 0.0000 52338.0938 -107739.2585 300.7877 -160077.3523 -107373.6921 300.3643 -47.3492 -16.9127 766689.8588 -26.8074 -27.3302 WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127000 -25.0371 -105.257 -240.706 -103.467 45.4952 140.829 -274.97 117.824 40.1181 GPRESSURE: 127000 117.506 -27.3612 -314.405 -19.1711 -46.984 124.174 -196.725 41.9302 53.1059 PRESSAVG: 127000 49.3111 -145.73 -34.3818 -168.864 -31.2446 109.913 -66.6731 85.1504 -63.1069 GPRESSAVG: 127000 49.8147 -148.641 -37.9733 -162.539 -29.9381 103.103 -61.0379 82.3002 -66.9661 TIMING: 127000 CPU: 400.629, 0.00330618/step Wall: 400.629, 0.00330617/step, 0.342556 hours remaining, 236.652344 MB of memory in use. ENERGY: 127000 3956.9762 20600.6694 14785.8335 242.6829 -202712.2673 3041.3956 119.3936 0.0000 52289.2288 -107676.0873 300.5069 -159965.3161 -107318.6715 300.1152 20.1920 41.2092 766700.5310 -15.0135 -15.6965 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 PRESSURE: 127040 -49.7656 -213.753 -110.497 -161.415 -417.67 177.75 -112.234 179.133 -407.673 GPRESSURE: 127040 -23.4162 -246.068 -25.925 -121.072 -415.536 194.407 -11.1285 185.311 -349.365 PRESSAVG: 127040 81.02 -24.5722 -6.27714 5.54372 -63.1203 116.821 -28.5553 109.377 72.2092 GPRESSAVG: 127040 80.7193 -13.9668 1.9672 7.23323 -64.5917 119.586 -24.7484 112.276 74.8011 TIMING: 127040 CPU: 400.786, 0.00391491/step Wall: 400.786, 0.00391491/step, 0.405584 hours remaining, 236.652344 MB of memory in use. ENERGY: 127040 3992.5405 20496.9863 14931.2517 252.1629 -202695.9040 2777.1771 117.6006 0.0000 52426.0067 -107702.1782 301.2930 -160128.1849 -107327.8606 299.7422 -291.7030 -262.7725 766659.7873 30.0363 30.3096 PRESSURE: 127080 -121.464 160.881 -145.93 264.355 22.4211 155.9 -126.606 81.0689 -308.636 GPRESSURE: 127080 5.84787 152.474 -182.476 136.174 16.0247 157.991 -231.997 240.315 -344.299 PRESSAVG: 127080 80.5052 -101.466 -80.3039 -17.1145 13.0891 138.218 -70.843 103.719 -2.53297 GPRESSAVG: 127080 84.5205 -117.257 -86.3771 -26.4342 15.1077 142.06 -77.1095 99.6686 -8.26688 TIMING: 127080 CPU: 400.909, 0.00309574/step Wall: 400.909, 0.00309575/step, 0.320685 hours remaining, 236.652344 MB of memory in use. ENERGY: 127080 3959.5690 20443.8792 14856.0278 251.5853 -202787.5759 3179.3556 124.9430 0.0000 52301.9837 -107670.2322 300.5802 -159972.2160 -107298.5240 300.7845 -135.8931 -107.4756 766959.6768 30.3538 30.4538 PRESSURE: 127120 -407.018 16.9022 -109.283 72.2199 -120.948 44.0918 -26.8938 -39.5556 -554.287 GPRESSURE: 127120 -305.053 75.8152 -39.5682 152.16 -107.996 49.4227 37.9057 -7.01576 -567.206 PRESSAVG: 127120 -95.4395 -33.0749 -82.1677 56.584 11.3828 176.669 -22.9913 94.2228 -11.1222 GPRESSAVG: 127120 -98.1464 -13.5277 -72.2047 65.853 11.2029 182.454 -19.7171 88.341 -9.76392 TIMING: 127120 CPU: 401.034, 0.00311/step Wall: 401.034, 0.00311/step, 0.322127 hours remaining, 236.652344 MB of memory in use. ENERGY: 127120 4021.9089 20485.9585 14878.8378 245.1805 -202765.9329 2971.3870 125.3093 0.0000 52346.6392 -107690.7118 300.8369 -160037.3511 -107333.9498 300.4287 -360.7508 -326.7514 767243.7623 -31.7263 -32.2358 PRESSURE: 127160 -66.9916 157.226 -153.567 157.639 126.579 57.5033 -72.9543 33.7581 -160.704 GPRESSURE: 127160 -29.1046 84.4187 -219.489 109.764 196.483 38.7668 19.805 72.0913 -192.692 PRESSAVG: 127160 24.6676 1.96543 -17.0683 28.7001 -3.67257 70.477 53.5721 -1.62186 -50.8405 GPRESSAVG: 127160 15.967 -5.42469 -12.4838 24.2952 0.70693 64.1288 48.7883 3.64291 -45.8472 TIMING: 127160 CPU: 401.158, 0.00310056/step Wall: 401.158, 0.00310056/step, 0.321115 hours remaining, 236.652344 MB of memory in use. ENERGY: 127160 3967.3818 20492.4883 14871.7554 241.6675 -202734.0309 3111.9109 122.0098 0.0000 52254.2421 -107672.5752 300.3058 -159926.8173 -107314.5504 300.0202 -33.7056 -8.4376 766066.0513 -9.9485 -9.7244 PRESSURE: 127200 -164.545 204.194 -51.0957 149.095 -77.0789 317.403 -0.848001 325.164 -151.55 GPRESSURE: 127200 -99.6631 392.957 93.9593 180.21 -142.713 343.644 94.9308 323.269 -63.5922 PRESSAVG: 127200 -30.0632 138.134 -18.3365 102.421 45.5421 39.6009 58.635 38.8615 47.05 GPRESSAVG: 127200 -28.0013 148.045 -22.3513 106.796 40.7156 41.0787 50.3827 51.9035 49.3233 TIMING: 127200 CPU: 401.282, 0.00309478/step Wall: 401.282, 0.00309478/step, 0.320481 hours remaining, 236.652344 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: 127200 4108.0292 20553.4596 14892.5892 261.6200 -202943.6968 3132.7134 120.8144 0.0000 52206.5851 -107667.8859 300.0320 -159874.4710 -107309.7563 300.2778 -131.0580 -101.9896 766756.1291 20.8430 20.6792 PRESSURE: 127240 73.0209 232.721 69.685 153.891 -79.3617 172.553 114.574 188.614 -107.934 GPRESSURE: 127240 50.3361 284.814 37.6483 77.7808 -0.371145 154.049 94.131 129.614 -67.0019 PRESSAVG: 127240 -17.9012 166.546 -23.7218 102.788 49.6052 56.6401 14.4853 80.6832 -57.8962 GPRESSAVG: 127240 -8.60516 150.958 -27.6487 103.008 42.5306 52.5923 19.8695 71.1753 -58.9001 TIMING: 127240 CPU: 401.405, 0.00309411/step Wall: 401.405, 0.00309411/step, 0.320378 hours remaining, 236.652344 MB of memory in use. ENERGY: 127240 4077.3620 20558.5603 14907.6194 235.4790 -202660.8884 2819.2033 115.0187 0.0000 52282.2863 -107665.3595 300.4670 -159947.6458 -107307.6221 300.2172 -38.0917 -5.6790 766490.2102 -8.7307 -8.3249 PRESSURE: 127280 338.627 258.802 124.404 175.794 -47.1697 -164.425 105.768 -188.158 358.705 GPRESSURE: 127280 443.052 296.446 151.31 159.82 -34.1149 -139.513 88.8281 -196.392 324.529 PRESSAVG: 127280 -19.7605 110.101 41.4523 23.4799 -47.9004 -45.5817 70.4008 -52.2195 63.7208 GPRESSAVG: 127280 -24.3484 113.584 41.689 23.5625 -43.4411 -45.1261 75.5152 -56.9307 61.8389 TIMING: 127280 CPU: 401.529, 0.00309066/step Wall: 401.529, 0.00309066/step, 0.319986 hours remaining, 236.652344 MB of memory in use. ENERGY: 127280 3928.2586 20597.0191 14901.5260 250.6257 -202475.4192 2823.4785 109.7746 0.0000 52117.7023 -107747.0345 299.5212 -159864.7367 -107380.0362 299.9251 216.7209 244.4888 765242.2466 -1.3134 -1.9835 PRESSURE: 127320 -172.048 373.595 316.923 325.163 156.897 182.329 234.041 163.478 21.9065 GPRESSURE: 127320 -96.831 234.207 226.088 371.441 175.131 186.32 66.4261 121.649 -2.17127 PRESSAVG: 127320 110.888 161.612 63.9076 99.4577 -29.1494 49.2666 0.561533 29.7243 -28.2171 GPRESSAVG: 127320 115.346 158.558 57.8886 103.282 -30.5768 58.2629 0.473064 23.8172 -30.9435 TIMING: 127320 CPU: 401.653, 0.0030979/step Wall: 401.653, 0.0030979/step, 0.320701 hours remaining, 236.652344 MB of memory in use. ENERGY: 127320 4029.7809 20618.0907 14870.3575 254.0220 -202656.4932 2966.3490 119.5409 0.0000 51989.8920 -107808.4602 298.7866 -159798.3522 -107453.8172 299.8094 2.2516 25.3762 765332.0729 17.8406 17.9419 PRESSURE: 127360 -185.982 -85.5357 303.533 -88.9767 12.8226 127.159 221.735 44.8993 283.718 GPRESSURE: 127360 -121.352 -19.1597 380.05 -102.122 20.432 158.487 260.47 132.399 312.423 PRESSAVG: 127360 -68.2587 73.6762 115.457 56.039 95.089 2.95324 34.7654 -40.23 -38.4635 GPRESSAVG: 127360 -73.1127 70.8531 119.538 46.0184 97.428 -2.56262 46.674 -18.5487 -35.4716 TIMING: 127360 CPU: 401.777, 0.00309207/step Wall: 401.777, 0.00309207/step, 0.320064 hours remaining, 236.656250 MB of memory in use. ENERGY: 127360 4045.1345 20595.2891 14865.8042 255.6955 -202492.1252 2915.1651 113.2148 0.0000 51815.7974 -107886.0245 297.7861 -159701.8219 -107515.4931 299.0797 36.8528 70.5011 765407.0212 -3.8777 -3.7188 PRESSURE: 127400 87.4517 28.3179 128.943 20.7454 -207.031 56.187 134.543 12.6719 -311.209 GPRESSURE: 127400 83.4709 5.18036 80.687 85.888 -120.779 26.5011 69.6936 -42.4609 -323.527 PRESSAVG: 127400 37.0567 78.1763 127.517 62.2287 -21.4893 101.203 99.0869 31.4031 -21.5779 GPRESSAVG: 127400 34.8708 91.0522 135.729 69.1351 -19.5738 100.342 88.617 22.9496 -21.0654 TIMING: 127400 CPU: 401.901, 0.00310461/step Wall: 401.901, 0.00310461/step, 0.321327 hours remaining, 236.656250 MB of memory in use. ENERGY: 127400 4024.6679 20579.5233 14885.6496 239.8167 -202475.1372 2687.8024 104.0000 0.0000 52012.1882 -107941.4890 298.9148 -159953.6772 -107581.9410 299.4761 -143.5962 -120.2784 766310.0628 -2.0035 -1.9228 PRESSURE: 127440 -326.591 -187.381 153.539 -174.219 -32.6581 126.69 206.244 113.155 -311.211 GPRESSURE: 127440 -214.087 -54.6727 163.987 -104.637 -49.6533 121.088 275.938 69.312 -316.279 PRESSAVG: 127440 57.4296 -24.6327 29.1485 -15.7382 -18.0133 1.60301 54.4542 -18.5734 -4.20611 GPRESSAVG: 127440 57.5299 -28.2903 17.0343 -21.5481 -15.9471 11.3257 50.626 -25.8067 -5.61225 TIMING: 127440 CPU: 402.025, 0.00309354/step Wall: 402.025, 0.00309354/step, 0.320147 hours remaining, 236.656250 MB of memory in use. ENERGY: 127440 3994.5558 20702.3927 14844.2741 234.0775 -202991.3281 3040.4961 107.5652 0.0000 52142.3648 -107925.6018 299.6629 -160067.9665 -107565.9124 300.0827 -223.4868 -193.3395 765793.2543 11.7368 11.9902 PRESSURE: 127480 86.7719 138.01 -261.35 175.791 -17.7383 72.1062 -170.301 66.4245 214.944 GPRESSURE: 127480 48.8169 126.321 -346.466 149.519 43.4021 119.229 -159.649 89.7575 273.221 PRESSAVG: 127480 -15.5139 8.42414 -128.209 36.0747 -76.81 111.388 -44.1704 89.3083 -28.6238 GPRESSAVG: 127480 -18.3214 0.144633 -125.147 42.8274 -81.6327 101.836 -48.9504 87.1866 -21.2993 TIMING: 127480 CPU: 402.148, 0.00309591/step Wall: 402.148, 0.00309591/step, 0.320358 hours remaining, 236.656250 MB of memory in use. ENERGY: 127480 3956.3584 20623.0013 14805.0223 253.8449 -203042.7899 3211.0079 106.2468 0.0000 52276.7726 -107810.5356 300.4353 -160087.3083 -107457.2771 300.0690 94.6592 121.8135 767411.2492 -40.3159 -40.4178 PRESSURE: 127520 -161.855 7.53035 57.2864 45.9006 -372.063 -151.227 121.949 -114.551 -462.201 GPRESSURE: 127520 -80.6376 -12.3738 55.6596 109.761 -387.724 -132.091 75.419 -41.1822 -444.412 PRESSAVG: 127520 25.9545 59.8224 -50.4428 96.7871 -26.0643 -11.883 19.951 -0.435282 -22.8606 GPRESSAVG: 127520 30.3367 65.0856 -52.8026 89.8567 -25.5514 -5.18172 30.141 13.2683 -26.5743 TIMING: 127520 CPU: 402.272, 0.00310098/step Wall: 402.272, 0.00310098/step, 0.320848 hours remaining, 236.656250 MB of memory in use. ENERGY: 127520 4104.2024 20596.4032 14858.9204 258.5736 -202780.2409 2807.1462 125.7983 0.0000 52238.2033 -107790.9935 300.2137 -160029.1968 -107430.9421 300.3780 -332.0397 -304.2580 768136.6932 -7.6568 -7.2630 PRESSURE: 127560 -10.3147 -133.226 -67.816 -97.5253 -446.653 136.715 -49.2519 172.084 -150.268 GPRESSURE: 127560 -22.4434 -68.6224 -49.8523 -15.7795 -415.642 155.123 -90.1201 152.727 -106.797 PRESSAVG: 127560 69.0972 6.25647 -67.8713 43.8797 -5.87509 -17.6034 -19.2573 21.6791 -52.6334 GPRESSAVG: 127560 71.0715 4.89181 -71.251 49.5776 -8.30159 -23.68 -12.9047 2.62543 -53.5242 TIMING: 127560 CPU: 402.396, 0.00308358/step Wall: 402.396, 0.00308358/step, 0.319013 hours remaining, 236.667969 MB of memory in use. ENERGY: 127560 4033.2336 20675.1546 14842.9274 238.7866 -202903.9731 2887.8551 122.6806 0.0000 52329.2262 -107774.1089 300.7368 -160103.3351 -107414.6464 300.4365 -202.4119 -181.6274 767269.1718 3.5295 3.0819 PRESSURE: 127600 -105.626 108.2 9.30912 115.68 228.102 3.26314 22.09 109.638 117.897 GPRESSURE: 127600 -92.6059 -40.2145 42.5432 97.672 218.194 -55.9158 -31.9568 92.1559 215.521 PRESSAVG: 127600 100.153 -71.7149 51.0333 -46.1593 -94.2812 23.8845 55.7894 105.795 62.2685 GPRESSAVG: 127600 94.9986 -80.3803 58.248 -46.2635 -84.4225 22.0761 43.7044 116.922 57.8878 TIMING: 127600 CPU: 402.519, 0.00308507/step Wall: 402.519, 0.00308507/step, 0.319133 hours remaining, 236.667969 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: 127600 3960.8734 20650.2801 14857.0742 249.6525 -203001.7188 3183.2509 117.8995 0.0000 52172.1488 -107810.5394 299.8341 -159982.6882 -107456.4382 300.2367 80.1241 113.7029 767051.0213 22.7136 22.8213 PRESSURE: 127640 71.7209 6.59718 -51.716 -24.6615 131.522 65.0565 -34.9778 140.636 -93.0905 GPRESSURE: 127640 91.367 61.5633 -30.8263 -16.9254 94.669 -25.8561 57.694 230.186 -2.55593 PRESSAVG: 127640 -82.1642 16.8966 27.7737 4.30018 41.5338 -84.9992 49.8428 5.73955 -74.8022 GPRESSAVG: 127640 -83.0926 27.9809 27.0393 0.882296 34.0223 -80.0476 48.8023 8.55014 -66.6936 TIMING: 127640 CPU: 402.642, 0.00307516/step Wall: 402.642, 0.00307516/step, 0.318074 hours remaining, 236.656250 MB of memory in use. ENERGY: 127640 3994.0344 20680.9294 14851.4020 270.2493 -202977.0545 3084.9404 112.2670 0.0000 52252.0066 -107731.2254 300.2930 -159983.2320 -107367.4882 299.6603 36.7174 61.1600 767645.8218 -38.4776 -38.5880 PRESSURE: 127680 -216.127 113.037 234.525 65.413 -61.581 120.83 133.643 152.304 -290.108 GPRESSURE: 127680 -284.683 102.001 294.023 92.2112 13.263 110.485 119.281 191.553 -223.821 PRESSAVG: 127680 -54.1926 109.95 136.155 68.4959 58.5006 13.8239 84.1081 73.0082 -24.6251 GPRESSAVG: 127680 -55.5088 110.381 136.971 74.9923 64.127 14.8551 80.9031 70.0242 -29.5794 TIMING: 127680 CPU: 402.765, 0.00307631/step Wall: 402.765, 0.00307631/step, 0.318159 hours remaining, 236.656250 MB of memory in use. ENERGY: 127680 4072.5056 20566.8908 14865.8875 241.0756 -202747.2359 2915.5288 124.6684 0.0000 52338.1535 -107622.5258 300.7881 -159960.6793 -107260.4301 300.0667 -189.2722 -165.0803 767766.2329 -6.7724 -6.9871 PRESSURE: 127720 -175.732 -11.1399 144.362 -37.6 -16.5005 279.713 57.1749 308.242 -316.629 GPRESSURE: 127720 -72.5539 -5.02313 218.796 22.3647 10.2586 229.334 -95.5777 236.389 -375.962 PRESSAVG: 127720 16.3806 150.577 163.974 109.551 24.636 -9.89376 68.3518 16.1022 13.8324 GPRESSAVG: 127720 20.6174 140.927 165.867 103.438 20.0099 -16.3431 63.0937 19.7384 14.9089 TIMING: 127720 CPU: 402.889, 0.00309256/step Wall: 402.889, 0.00309256/step, 0.319805 hours remaining, 236.660156 MB of memory in use. ENERGY: 127720 4079.0931 20639.5223 14844.6823 239.7887 -202847.9011 2972.5304 116.5055 0.0000 52352.2542 -107603.5248 300.8691 -159955.7789 -107235.0837 300.4077 -169.6203 -146.0857 766964.4747 18.2830 18.5121 PRESSURE: 127760 118.605 94.285 -212.134 123.693 -290.482 -4.70406 -205.378 -35.8661 -2.85511 GPRESSURE: 127760 107.532 88.517 -205.249 112.079 -267.581 -37.8029 -172.133 138.209 82.9633 PRESSAVG: 127760 -29.7914 75.4151 26.0545 83.6633 5.53355 -34.1752 -22.0749 -28.6419 37.3844 GPRESSAVG: 127760 -23.9946 71.1755 23.0099 84.571 -0.506064 -30.0396 -19.7905 -30.0936 38.272 TIMING: 127760 CPU: 403.012, 0.00308045/step Wall: 403.012, 0.00308045/step, 0.318518 hours remaining, 236.660156 MB of memory in use. ENERGY: 127760 4085.7512 20710.6633 14821.7421 239.7578 -202756.7257 2955.0397 124.9295 0.0000 52102.9917 -107715.8504 299.4366 -159818.8421 -107355.6698 300.5956 -58.2440 -25.6950 767428.7023 4.3755 4.5904 PRESSURE: 127800 -21.1074 -25.9375 140.882 -22.4356 -35.0619 275.107 239.655 228.269 17.5532 GPRESSURE: 127800 79.31 -89.3917 116.474 14.7543 -41.9596 237.793 113.067 131.334 -1.85016 PRESSAVG: 127800 87.6047 71.0255 7.17362 89.8254 -114.544 117.91 55.7202 75.3778 51.0621 GPRESSAVG: 127800 80.7119 81.7215 3.78708 93.4235 -104.892 110.418 56.2214 79.3566 48.6964 TIMING: 127800 CPU: 403.136, 0.00309087/step Wall: 403.136, 0.00309087/step, 0.319561 hours remaining, 236.660156 MB of memory in use. ENERGY: 127800 3953.2704 20768.1833 14818.7008 233.2898 -202887.5700 2973.1340 113.2513 0.0000 52329.2223 -107698.5180 300.7368 -160027.7403 -107332.8132 300.6354 -12.8720 11.8334 766566.5309 8.0408 8.1721 PRESSURE: 127840 -92.4625 142.313 60.1526 156.658 -223.744 -41.6342 190.545 -137.132 -518.244 GPRESSURE: 127840 -26.0073 15.9265 67.6077 206.565 -231.986 -66.7871 172.661 -261.724 -491.589 PRESSAVG: 127840 188.56 -38.1258 -112.033 -28.8289 -113.987 71.6353 0.688999 -3.18012 -53.8471 GPRESSAVG: 127840 196.721 -40.2412 -106.963 -39.1129 -120.361 72.9382 9.55347 -15.7123 -55.6235 TIMING: 127840 CPU: 403.26, 0.00311173/step Wall: 403.26, 0.00311173/step, 0.321684 hours remaining, 236.660156 MB of memory in use. ENERGY: 127840 4005.2224 20691.6722 14918.1458 249.6968 -202847.8941 2974.4648 114.0761 0.0000 52120.6821 -107773.9340 299.5383 -159894.6160 -107422.0522 300.4250 -278.1502 -249.8608 766324.0206 6.9087 6.9122 PRESSURE: 127880 -1.42628 -91.0745 19.1552 -71.6782 -63.0892 250.836 116.088 173.873 107.639 GPRESSURE: 127880 81.3812 -4.93428 83.1636 -107.348 -11.5155 258.739 100.702 135.688 65.2411 PRESSAVG: 127880 -86.0697 -11.4409 -57.3276 4.19465 26.0759 131.405 76.0911 35.6966 81.3311 GPRESSAVG: 127880 -94.349 -11.0523 -48.3315 21.3313 32.4037 135.685 70.4679 37.0396 86.3523 TIMING: 127880 CPU: 403.384, 0.00309738/step Wall: 403.384, 0.00309738/step, 0.320166 hours remaining, 236.660156 MB of memory in use. ENERGY: 127880 3940.6344 20521.6856 14825.7366 260.5617 -203107.1002 3185.2540 109.5054 0.0000 52440.6415 -107823.0810 301.3771 -160263.7225 -107445.9645 300.3097 14.3744 45.0356 765611.2321 7.1124 8.1356 PRESSURE: 127920 -280.132 70.678 103.928 69.7299 51.2077 171.063 101.855 168.225 -106.229 GPRESSURE: 127920 -217.619 42.2756 59.998 93.1182 122.421 104.297 55.7024 251.946 -154.004 PRESSAVG: 127920 -135.151 -17.6721 -4.61791 -6.46743 39.4898 109.459 36.2744 55.0642 39.418 GPRESSAVG: 127920 -128.955 -19.1548 -19.1365 -19.9742 36.9884 106.36 38.748 59.7371 34.3661 TIMING: 127920 CPU: 403.507, 0.00306656/step Wall: 403.507, 0.00306656/step, 0.316946 hours remaining, 236.660156 MB of memory in use. ENERGY: 127920 3936.9530 20659.6957 14834.8224 241.4081 -202828.2886 2953.9301 110.3182 0.0000 52308.9795 -107782.1816 300.6204 -160091.1611 -107419.0166 300.3211 -111.7179 -83.0674 767742.9091 -18.7476 -19.2002 PRESSURE: 127960 73.5683 66.6247 84.6733 86.2646 177.636 56.5192 56.6483 130.353 -399.669 GPRESSURE: 127960 104.834 74.9144 79.6701 118.383 149.603 82.6896 33.9884 111.182 -305.929 PRESSAVG: 127960 -108.372 -47.1739 52.2907 -32.4552 48.6672 -72.8372 32.8518 -22.8317 12.7507 GPRESSAVG: 127960 -112.835 -45.7055 50.7822 -22.3521 47.9672 -67.1193 35.8973 -10.0268 17.4976 TIMING: 127960 CPU: 403.63, 0.00307118/step Wall: 403.63, 0.00307118/step, 0.317389 hours remaining, 236.648438 MB of memory in use. ENERGY: 127960 3942.0430 20591.1918 14850.0048 266.5492 -202518.1562 3063.0783 111.5435 0.0000 52013.7878 -107679.9578 298.9240 -159693.7455 -107312.3825 300.1096 -49.4884 -17.1639 767343.8369 -15.6513 -15.7900 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 -22.0836 24.276 -4.13461 16.4289 81.5615 -133.368 2.44754 -41.9428 -122.943 GPRESSURE: 128000 -2.95971 -24.6887 -26.1467 -124.347 119.825 -120.587 7.76002 -32.5546 -102.994 PRESSAVG: 128000 -19.4425 -64.2842 69.2997 -56.6102 131.39 -27.6082 55.6287 51.4275 16.2156 GPRESSAVG: 128000 -20.1724 -64.1075 77.1026 -64.6314 127.141 -32.1769 48.045 42.3344 17.982 TIMING: 128000 CPU: 403.81, 0.00449878/step Wall: 403.81, 0.00449879/step, 0.464875 hours remaining, 236.648438 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: 128000 4037.1379 20619.6271 14803.5552 240.7320 -202810.2977 3076.8098 113.6842 0.0000 52210.4700 -107708.2816 300.0543 -159918.7515 -107349.8937 300.4458 -21.1549 4.6238 767182.4740 42.7210 41.6502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 PRESSURE: 128040 -18.0528 198.147 184.056 146.98 292.562 -109.245 219.477 -41.6243 268.96 GPRESSURE: 128040 -21.9596 119.913 195.62 208.562 347.861 -84.7261 168.479 -56.7776 296.1 PRESSAVG: 128040 -62.451 38.3852 40.3238 5.7206 93.7348 -23.4149 68.8007 69.5918 -24.5643 GPRESSAVG: 128040 -59.1596 35.2037 43.3167 4.84372 98.3944 -14.2708 66.6518 59.4083 -31.1708 TIMING: 128040 CPU: 403.935, 0.00314507/step Wall: 403.935, 0.00314506/step, 0.324955 hours remaining, 236.648438 MB of memory in use. ENERGY: 128040 3917.6286 20587.8860 14828.0270 236.1103 -202915.5831 3344.8982 117.7029 0.0000 52228.7544 -107654.5757 300.1594 -159883.3301 -107278.2165 300.1330 181.1561 207.3340 766751.5469 2.2399 2.6880 PRESSURE: 128080 -123.871 -82.8074 -183.481 -115.789 -156.58 168.871 -156.326 169.791 137.791 GPRESSURE: 128080 -38.4055 -46.3432 -193.007 -152.743 -113.55 172.739 -182.599 49.5144 83.0937 PRESSAVG: 128080 -3.73991 54.6113 -76.837 5.62498 117.247 -74.2133 -51.3249 -19.432 -20.8716 GPRESSAVG: 128080 -5.76671 58.2727 -82.5908 11.8965 118.009 -76.7199 -42.9432 -20.2823 -20.7192 TIMING: 128080 CPU: 404.059, 0.00308197/step Wall: 404.059, 0.00308197/step, 0.318401 hours remaining, 236.648438 MB of memory in use. ENERGY: 128080 4008.3683 20822.1043 14841.3382 242.2314 -202886.4690 3139.9748 114.0990 0.0000 52127.1745 -107591.1786 299.5756 -159718.3530 -107226.7989 301.0017 -47.5532 -22.9538 766793.4174 30.8786 30.5077 PRESSURE: 128120 -41.3554 -11.2294 176.26 -6.83774 -49.0398 106.092 186.763 31.3246 -134.444 GPRESSURE: 128120 -83.3257 98.9866 141.978 -64.7872 59.7057 87.3747 76.5058 113.118 -103.304 PRESSAVG: 128120 9.39876 -63.123 81.7013 -84.341 39.1566 66.2605 104.579 10.2821 36.0067 GPRESSAVG: 128120 13.6355 -68.2944 80.6795 -83.8607 35.6077 67.5858 98.2143 13.2897 35.2476 TIMING: 128120 CPU: 404.183, 0.00311772/step Wall: 404.183, 0.00311772/step, 0.322061 hours remaining, 236.648438 MB of memory in use. ENERGY: 128120 3965.4370 20555.7242 14956.1902 251.9178 -202822.3946 3071.0826 123.5974 0.0000 52411.6622 -107486.7831 301.2105 -159898.4453 -107118.3337 300.1144 -74.9463 -42.3080 766205.4165 28.1874 28.1636 PRESSURE: 128160 -203.365 88.5995 73.0689 144.194 192.448 122.419 92.3401 17.708 -140.309 GPRESSURE: 128160 -104.481 41.471 140.518 100.234 118.996 78.7391 171.775 21.6602 -104.315 PRESSAVG: 128160 12.3417 -34.5857 3.65651 3.83583 -60.5286 55.0728 23.0636 -36.2008 27.1035 GPRESSAVG: 128160 1.02311 -24.1514 4.20717 -1.76004 -55.4406 49.3363 39.625 -28.4372 33.2318 TIMING: 128160 CPU: 404.308, 0.00310877/step Wall: 404.308, 0.00310877/step, 0.321101 hours remaining, 236.664062 MB of memory in use. ENERGY: 128160 4042.0425 20741.6461 14892.1596 241.9018 -203039.0033 3162.0687 122.4382 0.0000 52335.3543 -107501.3920 300.7720 -159836.7464 -107141.2567 300.6343 -50.4086 -29.9336 766697.1146 -7.0278 -7.0619 PRESSURE: 128200 29.9917 61.6403 134.897 82.0286 473.248 2.73166 172.037 -109.182 135.287 GPRESSURE: 128200 128.302 -68.2927 68.0995 155.508 434.178 103.804 168.705 -238.733 163.06 PRESSAVG: 128200 0.0735803 -81.7406 26.6911 -36.9659 63.3505 -43.1728 60.6994 -155.027 9.93461 GPRESSAVG: 128200 10.162 -86.1177 34.9557 -44.2859 58.3715 -52.9372 46.4905 -159.433 3.92444 TIMING: 128200 CPU: 404.43, 0.00306054/step Wall: 404.43, 0.00306054/step, 0.316086 hours remaining, 236.664062 MB of memory in use. ENERGY: 128200 4027.6055 20526.0390 14927.2005 254.5394 -203237.3022 3402.3314 118.7310 0.0000 52530.1137 -107450.7417 301.8913 -159980.8554 -107092.1554 301.1387 212.8420 241.8465 765750.0954 24.4529 24.1526 PRESSURE: 128240 372.135 325.387 30.7143 328.778 -178.692 -255.209 5.30288 -294.743 -239.361 GPRESSURE: 128240 342.808 254.39 23.7892 272.201 -72.4746 -151.012 4.58734 -185.178 -226.69 PRESSAVG: 128240 58.9783 -24.5032 72.6905 -18.7151 -8.50894 115.096 75.6698 41.8636 -9.12413 GPRESSAVG: 128240 51.2904 -25.9449 58.162 -2.85971 2.30212 125.576 78.0433 56.1196 -11.0397 TIMING: 128240 CPU: 404.553, 0.00307988/step Wall: 404.553, 0.00307987/step, 0.318048 hours remaining, 236.664062 MB of memory in use. ENERGY: 128240 3964.6227 20733.1234 14947.4428 259.3740 -202873.7619 3047.8735 118.2164 0.0000 52356.6410 -107446.4681 300.8943 -159803.1091 -107090.2073 301.0435 -15.3058 14.5476 765477.0479 13.7817 14.1843 PRESSURE: 128280 -445.796 45.3753 109.864 32.588 120.747 -243.484 57.7859 -225.212 68.2726 GPRESSURE: 128280 -351.792 50.4665 131.422 -128.779 102.094 -196.501 49.6029 -153.394 76.892 PRESSAVG: 128280 16.3891 13.2365 131.989 9.08648 59.6033 39.0246 79.248 21.8274 41.7266 GPRESSAVG: 128280 24.1925 20.4488 135.19 -7.37408 45.1174 42.0539 84.1964 0.663286 48.6761 TIMING: 128280 CPU: 404.677, 0.00307988/step Wall: 404.677, 0.00307988/step, 0.318015 hours remaining, 236.664062 MB of memory in use. ENERGY: 128280 3929.0143 20731.2356 14871.9214 248.4238 -202650.6678 3091.1287 120.3309 0.0000 52259.3945 -107399.2187 300.3355 -159658.6132 -107038.1001 301.4532 -85.5921 -57.6021 765226.1269 39.2397 39.3287 LDB: ============= START OF LOAD BALANCING ============== 417.872 LDB: ============== END OF LOAD BALANCING =============== 417.872 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 417.874 PRESSURE: 128320 37.5131 -135.932 44.5015 -152.437 19.1117 -140.888 60.8803 -76.399 17.1263 GPRESSURE: 128320 137.446 -57.5908 132.778 -128.249 34.2209 -198.631 145.727 -68.3853 -16.0905 PRESSAVG: 128320 -39.2576 6.61619 37.0166 -4.07228 -79.7577 -116.25 18.2451 -73.2365 -50.6077 GPRESSAVG: 128320 -39.564 5.69215 43.7948 6.51363 -74.4541 -121.194 16.5379 -63.1358 -56.4607 TIMING: 128320 CPU: 404.802, 0.00314657/step Wall: 404.802, 0.00314657/step, 0.324866 hours remaining, 236.191406 MB of memory in use. ENERGY: 128320 4000.8953 20577.8242 14927.3127 258.1399 -202226.5389 2655.5909 115.9486 0.0000 52292.9211 -107397.9061 300.5281 -159690.8273 -107032.1056 301.3272 24.5837 51.8587 765955.2107 -56.5410 -56.8263 PRESSURE: 128360 40.6311 228.47 -45.6558 212.214 78.554 -155.686 -52.548 -110.853 112.202 GPRESSURE: 128360 39.9224 237.602 -134.966 104.564 41.9756 -22.7996 -103.511 -8.01206 237.585 PRESSAVG: 128360 68.909 23.6035 55.3651 -3.15522 -15.8126 -97.0536 65.2857 -29.1297 -45.7438 GPRESSAVG: 128360 63.2652 19.7289 60.7852 -3.42063 -13.343 -94.8631 57.2501 -30.5983 -44.3664 TIMING: 128360 CPU: 404.926, 0.00308972/step Wall: 404.926, 0.00308972/step, 0.318962 hours remaining, 236.191406 MB of memory in use. ENERGY: 128360 3982.7025 20698.3938 14918.6752 241.9858 -202900.9517 3086.9316 110.6561 0.0000 52501.4334 -107360.1733 301.7265 -159861.6067 -106995.2151 300.9769 77.1290 106.4941 765590.7275 2.4509 1.8519 LDB: ============= START OF LOAD BALANCING ============== 418.182 LDB: Largest compute 7020 load 0.030211 is 15.4% of average load 0.195545 LDB: Average compute 0.004358 is 2.2% of average load 0.195545 LDB: TIME 418.185 LOAD: AVG 0.195545 MAX 0.215264 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.191 MB LDB: TIME 418.186 LOAD: AVG 0.195545 MAX 0.215264 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.191 MB LDB: TIME 418.186 LOAD: AVG 0.195545 MAX 0.215264 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.191 MB LDB: ============== END OF LOAD BALANCING =============== 418.188 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 418.193 PRESSURE: 128400 -145.05 22.084 86.7397 9.24572 -67.9734 -89.2427 106.985 -67.3428 159.502 GPRESSURE: 128400 -30.3036 45.0593 85.9408 51.9907 -41.8567 -128.329 118.48 -16.6 93.8975 PRESSAVG: 128400 -55.2128 65.273 -17.915 52.2654 -17.0998 -7.80231 -8.12737 11.8643 47.0208 GPRESSAVG: 128400 -54.5076 59.2787 -28.0005 58.301 -18.746 -13.4705 4.15822 17.0995 50.2868 TIMING: 128400 CPU: 405.06, 0.00334526/step Wall: 405.06, 0.00334527/step, 0.345306 hours remaining, 235.925781 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: 128400 3954.9049 20622.4548 14925.1891 240.0811 -202848.2638 2992.5471 120.8269 0.0000 52561.5258 -107430.7341 302.0718 -159992.2599 -107062.1186 301.1172 -17.8404 7.2458 765159.9037 -8.4306 -7.6556 PRESSURE: 128440 -399.7 70.795 -93.7071 59.0178 -65.9401 -51.1908 -44.8805 52.7265 57.7591 GPRESSURE: 128440 -389.402 73.7102 -130.471 38.9419 -109.69 14.1533 39.363 82.1988 162.94 PRESSAVG: 128440 21.6221 -58.3849 -15.7278 -62.1705 -33.7845 -61.3999 12.2715 2.03618 -20.7297 GPRESSAVG: 128440 21.5508 -47.0691 -12.8532 -64.6155 -35.9227 -55.6087 16.0747 -1.06026 -21.0572 TIMING: 128440 CPU: 405.183, 0.00308307/step Wall: 405.183, 0.00308306/step, 0.318207 hours remaining, 236.386719 MB of memory in use. ENERGY: 128440 3966.3552 20594.5441 14905.9464 238.9131 -202591.4704 2769.9405 110.5508 0.0000 52565.7033 -107439.5170 302.0958 -160005.2203 -107066.7622 301.4547 -135.9603 -112.0508 765301.9851 -10.9640 -11.8097 PRESSURE: 128480 305.805 71.2344 27.0192 51.4859 71.6584 88.6334 101.202 232.902 274.144 GPRESSURE: 128480 397.017 56.1494 -2.66702 76.2541 122.579 -14.2492 -64.3937 136.89 213.758 PRESSAVG: 128480 -33.624 -48.0537 16.0341 -67.322 -26.9748 -72.8982 86.0737 69.2614 -22.1374 GPRESSAVG: 128480 -36.8472 -54.3712 13.6456 -66.3457 -24.2611 -78.4456 62.861 63.326 -22.0129 TIMING: 128480 CPU: 405.307, 0.00308761/step Wall: 405.307, 0.00308761/step, 0.318641 hours remaining, 236.386719 MB of memory in use. ENERGY: 128480 3953.0061 20739.7329 14884.2258 257.0252 -202827.2793 3136.6348 109.5000 0.0000 52221.8744 -107525.2801 300.1198 -159747.1545 -107155.2564 300.8902 217.2025 244.4510 764701.5667 -27.5788 -27.7071 PRESSURE: 128520 253.183 86.1227 112.385 49.187 264.444 -92.7973 180.327 -42.0181 -63.3146 GPRESSURE: 128520 271.328 141.317 -13.9781 5.43073 238.694 -19.6065 185.39 10.8983 27.4105 PRESSAVG: 128520 137.829 115.197 -15.865 93.9196 -154.699 -78.7668 53.97 15.8943 -22.6973 GPRESSAVG: 128520 141.701 122.003 -17.3293 86.9943 -159.193 -74.987 58.8163 22.2236 -22.07 TIMING: 128520 CPU: 405.43, 0.00308855/step Wall: 405.43, 0.00308856/step, 0.318705 hours remaining, 236.386719 MB of memory in use. ENERGY: 128520 3981.8444 20535.8961 14880.2223 258.5037 -202875.2150 3032.8162 106.0699 0.0000 52526.6844 -107553.1780 301.8716 -160079.8624 -107185.1273 300.6883 151.4374 179.1441 765152.3934 -13.1892 -13.1876 PRESSURE: 128560 -333.862 -40.7282 -254.623 -129.635 -267.675 131.768 -127.964 167.219 32.2298 GPRESSURE: 128560 -273.679 24.9895 -229.722 -221.454 -267.504 97.4842 9.73857 202.017 74.4855 PRESSAVG: 128560 -69.1425 -4.65761 -107.054 -70.6643 -5.23971 13.5605 -21.6027 54.7531 39.9862 GPRESSAVG: 128560 -63.9792 -6.82855 -106.535 -63.8377 -4.60631 18.0357 -6.65183 53.7002 33.3417 TIMING: 128560 CPU: 405.554, 0.00309148/step Wall: 405.554, 0.00309148/step, 0.318972 hours remaining, 236.386719 MB of memory in use. ENERGY: 128560 4070.0934 20729.1929 14929.1050 238.4021 -202959.7212 2990.3195 133.8954 0.0000 52353.4302 -107515.2828 300.8759 -159868.7130 -107160.1063 300.2768 -189.7690 -155.5657 765200.0729 -11.4653 -11.7479 PRESSURE: 128600 165.209 -216.924 -103.573 -356.581 201.411 -145.871 74.4263 -153.811 -109.633 GPRESSURE: 128600 135.065 -198.821 -125.483 -349.256 211.908 -26.9956 131.873 -190.405 -9.82175 PRESSAVG: 128600 178.442 29.6777 -94.7488 -91.5272 -88.1495 -119.063 69.9798 -101.06 31.0996 GPRESSAVG: 128600 171.439 26.0514 -89.4723 -89.7443 -80.9422 -113.005 60.3463 -109.002 30.152 TIMING: 128600 CPU: 405.678, 0.0031137/step Wall: 405.678, 0.0031137/step, 0.32123 hours remaining, 236.453125 MB of memory in use. ENERGY: 128600 4025.3527 20614.9746 14896.8734 263.0632 -203015.3261 3068.4392 127.4402 0.0000 52516.8417 -107502.3410 301.8150 -160019.1828 -107137.3938 301.4874 85.6623 112.3837 765577.0993 40.4642 40.2162 PRESSURE: 128640 -60.87 125.31 -107.806 55.4916 94.259 -3.76004 15.9185 -3.69752 -405.613 GPRESSURE: 128640 -97.8838 162.258 -167.013 9.12772 113.855 13.9783 -154.299 -50.0301 -309.186 PRESSAVG: 128640 26.8345 61.603 -127.935 -49.2822 -135.614 44.6532 28.6429 26.894 -14.1503 GPRESSAVG: 128640 26.429 63.9168 -118.842 -64.6431 -141.405 32.188 15.7367 34.954 -7.59202 TIMING: 128640 CPU: 405.802, 0.00308883/step Wall: 405.802, 0.00308883/step, 0.31863 hours remaining, 236.453125 MB of memory in use. ENERGY: 128640 4073.8774 20635.1090 14887.8271 260.8032 -203191.0217 3251.1484 111.4960 0.0000 52522.7680 -107447.9927 301.8491 -159970.7607 -107078.9118 301.7539 -124.0746 -97.7380 765067.7118 -40.9767 -40.8558 PRESSURE: 128680 93.1127 -197.604 252.267 -197.438 50.4016 -188.222 271.268 -129.224 415.042 GPRESSURE: 128680 156.735 -201.432 184.127 -176.023 83.9108 -210.759 335.214 -140.833 386.463 PRESSAVG: 128680 60.9345 -71.6605 27.6752 -106.118 -34.733 0.64648 98.1494 40.4605 -4.05594 GPRESSAVG: 128680 62.5496 -79.2212 15.152 -96.5098 -36.1217 2.03145 116.843 39.1514 -4.36225 TIMING: 128680 CPU: 405.926, 0.00310504/step Wall: 405.926, 0.00310504/step, 0.320267 hours remaining, 236.453125 MB of memory in use. ENERGY: 128680 4008.6519 20488.7232 14903.3957 253.6093 -202581.1405 2933.4178 120.2806 0.0000 52500.5978 -107372.4640 301.7217 -159873.0619 -106992.1125 301.2129 186.1854 209.0363 765497.7418 7.3819 7.3552 PRESSURE: 128720 -100.416 -119.39 -67.2755 -56.0676 -215.458 9.89343 -155.734 75.3255 -326.964 GPRESSURE: 128720 -12.6094 -26.7682 2.26605 35.2131 -136.339 110.123 80.89 103.379 -396.5 PRESSAVG: 128720 55.3073 -116.967 71.8762 -83.0269 -118.225 -113.664 31.4886 -53.8945 -19.4806 GPRESSAVG: 128720 53.7319 -111.311 81.7454 -75.0378 -115.337 -120.803 36.5541 -54.9822 -19.411 TIMING: 128720 CPU: 406.049, 0.0030814/step Wall: 406.049, 0.0030814/step, 0.317795 hours remaining, 236.453125 MB of memory in use. ENERGY: 128720 4154.0208 20545.9050 14844.9943 247.1247 -202141.2500 2778.6256 112.6117 0.0000 52023.6663 -107434.3015 298.9807 -159457.9678 -107078.3483 300.2615 -214.2792 -181.8161 766192.3510 -27.4660 -27.0054 PRESSURE: 128760 -287.604 -89.8825 -109.975 -9.82433 -7.79702 -181.818 -236.77 -120.517 -222.995 GPRESSURE: 128760 -301.959 -192.179 -25.4338 -52.4483 16.1736 -224.443 -370.265 -191.696 -155.448 PRESSAVG: 128760 -34.7506 -67.295 4.68687 11.0676 66.7943 -151.863 -115.535 -86.5326 -39.6789 GPRESSAVG: 128760 -28.6014 -81.0778 4.12436 0.323515 62.6009 -141.524 -123.153 -92.0669 -41.471 TIMING: 128760 CPU: 406.172, 0.00306314/step Wall: 406.172, 0.00306314/step, 0.315877 hours remaining, 236.453125 MB of memory in use. ENERGY: 128760 4042.2667 20541.4305 14818.2847 249.9235 -202742.9846 3109.3698 114.0289 0.0000 52314.3347 -107553.3459 300.6512 -159867.6806 -107181.7328 300.1242 -172.7990 -147.0775 765486.2071 -2.5451 -2.4905 PRESSURE: 128800 -48.6372 -312.137 9.33043 -263.624 -79.6133 36.5371 -85.7701 96.01 245.307 GPRESSURE: 128800 -65.5735 -236.047 -12.0428 -287.76 84.3177 -46.0974 -79.3963 215.004 175.176 PRESSAVG: 128800 -9.24309 -109.006 146.312 -44.1186 45.0424 -12.333 41.0054 52.6863 37.6469 GPRESSAVG: 128800 -13.9842 -93.5122 134.46 -43.3287 50.3837 -23.7987 37.1888 61.4079 37.3606 TIMING: 128800 CPU: 406.295, 0.00307968/step Wall: 406.295, 0.00307968/step, 0.317549 hours remaining, 236.453125 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: 128800 4029.3731 20595.8104 14875.7804 260.2606 -202926.4426 2955.0748 119.4532 0.0000 52504.7493 -107585.9410 301.7455 -160090.6903 -107219.3552 301.1137 39.0189 64.6400 765513.4602 24.4821 24.5867 PRESSURE: 128840 253.548 42.954 147.592 49.291 261.82 167.03 119.866 232.141 173.723 GPRESSURE: 128840 305.785 4.15492 130.522 25.7324 208.432 183.103 157.91 244.202 243.418 PRESSAVG: 128840 -8.90996 -45.4407 36.9361 -22.6442 3.82949 21.7274 -16.4107 76.1602 -7.82573 GPRESSAVG: 128840 -7.32853 -56.3355 40.6981 -15.8453 2.25035 36.6157 -16.7224 60.2894 -7.93224 TIMING: 128840 CPU: 406.418, 0.0030793/step Wall: 406.418, 0.0030793/step, 0.317476 hours remaining, 236.453125 MB of memory in use. ENERGY: 128840 3984.7937 20669.9354 14929.6796 251.4292 -203087.9910 3118.3137 118.4574 0.0000 52427.9450 -107587.4369 301.3041 -160015.3819 -107226.1634 300.8611 229.6972 252.5450 764434.9738 -4.3021 -4.3368 PRESSURE: 128880 -18.383 53.5313 56.6431 69.4559 269.865 9.92756 115.18 -25.3569 449.051 GPRESSURE: 128880 27.9058 45.2382 128.155 68.6131 278.85 38.1068 202.32 -90.0513 489.846 PRESSAVG: 128880 33.6104 -59.0997 22.1007 -60.3019 43.2603 86.3794 28.3654 108.424 -2.79886 GPRESSAVG: 128880 25.6926 -51.9123 28.2916 -66.3789 42.4217 79.0713 31.9465 118.372 5.34961 TIMING: 128880 CPU: 406.541, 0.00306614/step Wall: 406.541, 0.00306614/step, 0.316085 hours remaining, 236.453125 MB of memory in use. ENERGY: 128880 4062.4247 20468.6262 14883.8423 231.3299 -202775.2243 3044.1359 126.6277 0.0000 52276.1417 -107682.0959 300.4317 -159958.2377 -107310.5082 300.9391 233.5110 265.5342 766350.5115 24.6906 24.4879 PRESSURE: 128920 40.6051 37.8066 -46.3403 90.0539 102.115 41.6624 52.8027 -86.3061 429.099 GPRESSURE: 128920 65.629 -2.56636 9.97033 90.1363 108.09 -30.2971 -11.1959 -117.339 496.749 PRESSAVG: 128920 -158.504 -36.202 -7.89687 -1.93587 29.0987 2.23733 75.2656 -73.4471 -25.2523 GPRESSAVG: 128920 -153.646 -37.3006 -14.2335 -2.96893 25.826 11.1131 79.869 -73.1989 -27.4571 TIMING: 128920 CPU: 406.663, 0.00306486/step Wall: 406.663, 0.00306486/step, 0.315919 hours remaining, 236.453125 MB of memory in use. ENERGY: 128920 4003.0482 20681.6851 14803.9604 255.4110 -203088.4316 3317.8460 135.9709 0.0000 52319.7411 -107570.7689 300.6823 -159890.5099 -107205.0469 299.9927 190.6064 223.4891 766393.2581 -51.5524 -51.7591 PRESSURE: 128960 -398.154 46.0008 -99.8121 95.5027 -27.8853 1.46702 32.0332 -33.1296 135.026 GPRESSURE: 128960 -270.743 85.3467 -63.8885 49.515 -44.8447 65.5714 -118.151 -7.85998 81.6404 PRESSAVG: 128960 -66.4435 -118.056 -103.344 -60.2607 50.9958 79.1752 12.5608 -3.59795 54.3689 GPRESSAVG: 128960 -63.9534 -123.244 -93.5193 -50.1745 54.5204 72.7272 2.79599 -9.25252 45.6522 TIMING: 128960 CPU: 406.787, 0.00308115/step Wall: 406.787, 0.00308116/step, 0.317565 hours remaining, 236.453125 MB of memory in use. ENERGY: 128960 4036.2463 20631.2794 14874.9203 276.2991 -202517.3244 2801.0513 113.7455 0.0000 52229.5353 -107554.2471 300.1639 -159783.7825 -107188.1592 301.1144 -97.0045 -77.9823 767533.8694 12.9737 12.0731 WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES PRESSURE: 129000 47.7859 -405.298 57.2687 -407.452 -242.15 39.8999 168.306 70.9394 52.8692 GPRESSURE: 129000 37.9362 -296.93 112.087 -327.226 -205.682 29.9225 194.81 44.8376 114.85 PRESSAVG: 129000 -1.95751 -117.746 -83.3399 -97.2012 -8.36157 -40.3127 33.7234 -39.1061 14.943 GPRESSAVG: 129000 -6.9875 -117.418 -92.4167 -102.826 -5.9349 -44.1483 37.138 -32.1145 20.5792 TIMING: 129000 CPU: 406.934, 0.00367114/step Wall: 406.934, 0.00367114/step, 0.378331 hours remaining, 236.453125 MB of memory in use. ENERGY: 129000 3993.6700 20747.2942 14867.0167 263.6293 -202860.2547 3120.9123 106.9292 0.0000 52178.5456 -107582.2576 299.8708 -159760.8032 -107220.7841 300.3199 -47.1650 -17.6317 766946.1396 1.5413 2.5523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 PRESSURE: 129040 140.943 24.9411 -284.558 -24.7292 117.157 -261.519 -236.367 -173.856 -103.058 GPRESSURE: 129040 149.514 27.3182 -334.503 -89.9233 162.63 -249.18 -125.133 -83.4114 -77.5533 PRESSAVG: 129040 -29.2429 74.9007 -75.5264 53.6954 15.8917 -94.5427 5.06676 -33.5662 -9.00311 GPRESSAVG: 129040 -26.4875 78.7549 -76.6508 52.7234 8.01838 -91.8878 11.8833 -42.0179 -5.93843 TIMING: 129040 CPU: 407.06, 0.00315772/step Wall: 407.06, 0.00315772/step, 0.325386 hours remaining, 236.453125 MB of memory in use. ENERGY: 129040 3977.4883 20668.8109 14809.4735 260.3773 -202883.6484 3034.1793 104.9693 0.0000 52333.3068 -107695.0431 300.7602 -160028.3499 -107333.4383 300.3451 51.6807 78.1970 766125.5277 -7.4515 -8.1359 PRESSURE: 129080 -6.15665 -41.057 114.421 -82.8823 307.876 4.92415 156.359 54.5096 -94.0626 GPRESSURE: 129080 -38.4623 -116.981 60.5818 -5.23116 424.776 -9.54305 137.328 46.0656 -84.0481 PRESSAVG: 129080 -76.3675 17.8329 -108.711 -35.3947 18.458 -3.05437 -66.6373 76.7281 38.5617 GPRESSAVG: 129080 -79.8351 21.2877 -105.074 -43.5677 25.1894 -4.4668 -79.4752 87.3103 34.9286 TIMING: 129080 CPU: 407.183, 0.00309005/step Wall: 407.183, 0.00309005/step, 0.318378 hours remaining, 236.453125 MB of memory in use. ENERGY: 129080 4007.8325 20532.7497 14799.2491 265.3340 -202827.6339 3008.2598 117.2471 0.0000 52457.7028 -107639.2589 301.4751 -160096.9617 -107271.3728 300.7957 69.2190 100.7553 767401.9424 -6.4493 -6.5724 PRESSURE: 129120 -91.6522 83.8152 -7.23393 44.0371 225.636 43.8602 34.6217 13.0157 89.3674 GPRESSURE: 129120 -23.7052 116.499 -61.3453 16.4882 242.899 -4.03491 91.0607 -16.0129 80.6395 PRESSAVG: 129120 81.6004 -72.9334 -38.3532 -114.077 -8.47026 -122.734 3.87109 -108.431 -51.1591 GPRESSAVG: 129120 81.0727 -66.5517 -40.8763 -107.819 -3.02385 -111.46 13.3013 -121.359 -55.4539 TIMING: 129120 CPU: 407.308, 0.00310886/step Wall: 407.308, 0.00310886/step, 0.320282 hours remaining, 236.453125 MB of memory in use. ENERGY: 129120 4018.5896 20544.2257 14855.2114 248.5074 -202991.9762 3249.4736 111.3229 0.0000 52350.1791 -107614.4664 300.8572 -159964.6455 -107245.5664 300.9222 74.4505 99.9446 766991.7758 7.3237 7.5316 PRESSURE: 129160 203.513 -156.689 32.5841 -199.345 148.768 31.2655 106.645 -97.2526 34.6645 GPRESSURE: 129160 213.552 -133.219 58.9508 -188.222 133.025 60.9324 42.8421 1.73465 114.798 PRESSAVG: 129160 -59.4979 48.492 -52.8683 2.01493 -59.6899 117.183 0.745893 38.0355 14.1689 GPRESSAVG: 129160 -55.6611 32.1099 -52.4992 0.144174 -63.9908 117.717 0.657616 37.3675 16.0449 TIMING: 129160 CPU: 407.43, 0.00305796/step Wall: 407.43, 0.00305796/step, 0.315004 hours remaining, 236.453125 MB of memory in use. ENERGY: 129160 4047.1903 20803.1541 14767.5789 242.9673 -202902.5634 3118.3187 127.7883 0.0000 52167.3129 -107628.2527 299.8063 -159795.5656 -107282.1349 300.7131 128.9818 153.7916 766866.3885 -35.0063 -34.5356 PRESSURE: 129200 -133.856 -226.253 -82.5913 -226.441 -225.912 138.875 -17.0641 19.9554 -334.352 GPRESSURE: 129200 -166.247 -252.457 -98.3071 -224.834 -129.655 86.2113 3.4568 -120.639 -302.836 PRESSAVG: 129200 16.9463 -115.868 -46.7557 -137.697 20.882 90.4335 22.1609 -45.9726 23.6455 GPRESSAVG: 129200 14.3312 -108.989 -44.2564 -126.424 23.8754 74.7127 30.6784 -31.3906 23.5318 TIMING: 129200 CPU: 407.554, 0.00309433/step Wall: 407.554, 0.00309433/step, 0.318716 hours remaining, 236.453125 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: 129200 3973.0683 20680.0962 14807.9450 283.5846 -202529.8729 3030.3009 127.3796 0.0000 51987.6401 -107639.8581 298.7737 -159627.4982 -107278.2877 299.9338 -231.3736 -199.5792 768323.1794 20.4913 20.5794 PRESSURE: 129240 113.215 170.481 -122.234 178.816 -74.5199 -199.309 -74.8907 -264.9 -354.922 GPRESSURE: 129240 126.133 265.97 -126.004 152.156 -80.2876 -284.368 -98.1681 -227.461 -277.709 PRESSAVG: 129240 110.582 -41.8525 64.1242 -37.8374 -44.3053 48.0327 124.664 -40.5624 11.6903 GPRESSAVG: 129240 112.406 -32.1492 63.928 -47.2521 -54.3931 44.3918 108.64 -44.0094 19.2404 TIMING: 129240 CPU: 407.677, 0.00308715/step Wall: 407.677, 0.00308715/step, 0.317943 hours remaining, 236.453125 MB of memory in use. ENERGY: 129240 4032.3166 20561.4457 14871.5250 258.1207 -203097.6714 3305.0187 112.2002 0.0000 52352.9141 -107604.1305 300.8729 -159957.0446 -107232.4488 300.2555 -105.4088 -77.2880 767360.7016 25.9891 25.7510 PRESSURE: 129280 -81.2907 -13.0135 63.3496 14.7485 -14.072 267.561 71.102 266.847 28.7621 GPRESSURE: 129280 -165.277 34.9137 15.7264 50.9048 98.7 203.162 106.467 263.903 66.2086 PRESSAVG: 129280 -71.3198 -21.5178 -146.426 -6.02453 0.173523 26.0708 -123.494 -13.8474 62.6653 GPRESSAVG: 129280 -71.9798 -29.2076 -149.8 -4.84033 11.0455 31.6706 -103.869 -14.4125 51.9188 TIMING: 129280 CPU: 407.802, 0.00312132/step Wall: 407.802, 0.00312132/step, 0.321426 hours remaining, 236.453125 MB of memory in use. ENERGY: 129280 4040.4369 20710.6733 14847.2419 258.3864 -202996.4337 3152.5360 100.1237 0.0000 52287.5022 -107599.5333 300.4970 -159887.0355 -107229.9896 300.5743 -22.2002 -0.1228 767807.3047 -2.8270 -3.0052 PRESSURE: 129320 -403.933 42.4229 -2.14759 38.4897 189.099 -195.484 -30.509 -184.668 93.4084 GPRESSURE: 129320 -312.373 86.4437 -10.7994 -79.5541 174.345 -155.142 -92.4735 -192.412 83.6706 PRESSAVG: 129320 -146.985 14.5309 0.899987 29.8855 91.6303 -23.5221 -18.8832 -16.8238 -31.6234 GPRESSAVG: 129320 -146.616 11.7763 1.68048 38.386 86.9796 -23.2093 -28.3799 -15.4852 -27.3937 TIMING: 129320 CPU: 407.926, 0.00310187/step Wall: 407.926, 0.00310187/step, 0.319389 hours remaining, 236.453125 MB of memory in use. ENERGY: 129320 4009.5151 20532.3714 14839.2801 262.3226 -202555.8152 3038.3444 108.1593 0.0000 52150.8626 -107614.9596 299.7117 -159765.8222 -107243.8784 300.6131 -40.4753 -18.1189 767253.4442 -28.9929 -29.0101 PRESSURE: 129360 97.2842 -117.908 13.1095 -161.022 -10.6034 -47.2513 -39.1568 -8.51021 306.802 GPRESSURE: 129360 198.301 -134.101 29.5216 -47.9168 48.8615 -152.742 -95.1403 0.757825 249.022 PRESSAVG: 129360 28.5073 47.1682 -26.2833 24.9394 -36.1786 -50.6334 -59.773 -25.3511 -25.7992 GPRESSAVG: 129360 32.4972 55.7731 -26.6506 17.8227 -35.3162 -46.0256 -66.6254 -29.2062 -28.3945 TIMING: 129360 CPU: 408.051, 0.00311224/step Wall: 408.051, 0.00311224/step, 0.320423 hours remaining, 236.453125 MB of memory in use. ENERGY: 129360 3967.5197 20531.1055 14886.7574 246.3917 -202593.8897 3094.6142 110.3550 0.0000 52087.0853 -107670.0609 299.3452 -159757.1463 -107300.7075 299.5932 131.1610 165.3947 767085.3218 -11.1568 -10.4045 PRESSURE: 129400 73.1735 49.6823 -7.71991 -15.6308 -82.7319 -249.207 -84.557 -217.588 -367.247 GPRESSURE: 129400 56.3177 14.4852 15.384 -53.4005 -3.78207 -157.438 -99.3851 -217.531 -347.357 PRESSAVG: 129400 103.311 18.4855 71.7176 -43.4007 -64.9885 52.3805 5.44978 84.2275 -41.2584 GPRESSAVG: 129400 93.2542 9.34883 73.0974 -48.2802 -59.2688 57.733 10.3512 77.874 -38.4381 TIMING: 129400 CPU: 408.175, 0.00310282/step Wall: 408.175, 0.00310282/step, 0.319418 hours remaining, 236.453125 MB of memory in use. ENERGY: 129400 4034.1158 20798.9647 14826.1395 249.6737 -202675.9244 2832.3487 109.5871 0.0000 52225.1350 -107599.9600 300.1386 -159825.0949 -107236.0475 300.6171 -125.6016 -98.2739 767165.4478 -0.9785 -1.4842 PRESSURE: 129440 211.08 28.5553 282.583 -43.0214 238.28 -166.464 168.895 -12.5358 -18.9845 GPRESSURE: 129440 213.475 -11.7199 257.91 -159.414 301.255 -139.962 267.927 106.756 -14.8648 PRESSAVG: 129440 48.7485 5.8232 35.6269 -60.5809 5.95955 -55.2764 -59.3793 37.692 29.6462 GPRESSAVG: 129440 49.1636 8.54787 26.5867 -59.85 3.28397 -56.8385 -51.5604 47.7479 31.3645 TIMING: 129440 CPU: 408.299, 0.0030956/step Wall: 408.299, 0.0030956/step, 0.31864 hours remaining, 236.453125 MB of memory in use. ENERGY: 129440 4028.6686 20612.1229 14821.9971 235.0518 -203135.1999 3213.2775 113.5707 0.0000 52466.5537 -107643.9576 301.5260 -160110.5113 -107272.4672 300.9306 143.4588 166.6218 766161.4837 28.1181 27.9374 PRESSURE: 129480 -276.595 -2.24444 -35.204 -47.0351 -193.993 -143.145 -122.867 3.30277 -61.2272 GPRESSURE: 129480 -148.604 -16.547 -45.3716 -72.4066 -217.387 -100.345 -125.269 -44.3721 -88.8023 PRESSAVG: 129480 -50.4958 -8.14675 87.0674 -72.9745 53.922 -122.668 -22.9004 28.3896 -13.5928 GPRESSAVG: 129480 -43.2367 -6.14134 91.4236 -61.3292 47.2356 -126.046 -32.0728 25.2026 -13.0662 TIMING: 129480 CPU: 408.422, 0.00309251/step Wall: 408.422, 0.00309251/step, 0.318288 hours remaining, 236.453125 MB of memory in use. ENERGY: 129480 4002.5772 20605.2338 14819.5051 241.1553 -202801.4876 2998.4248 114.0138 0.0000 52344.2287 -107676.3490 300.8230 -160020.5777 -107316.9268 300.4633 -177.2717 -151.5978 766906.0541 -3.3889 -3.0225 PRESSURE: 129520 -91.9304 -146.993 177.433 -126.593 -176.775 60.1918 192.309 100.68 -320.299 GPRESSURE: 129520 -23.3819 -151.925 127.054 -84.4798 -116.488 113.465 60.4138 -18.4647 -372.377 PRESSAVG: 129520 75.8453 11.2027 -18.4405 3.99287 -70.1616 -98.4847 -56.2587 -0.749618 -40.0813 GPRESSAVG: 129520 75.2243 7.14081 -13.2431 -5.66349 -71.1466 -98.7174 -60.6133 -0.163162 -39.1471 TIMING: 129520 CPU: 408.547, 0.00310349/step Wall: 408.547, 0.00310349/step, 0.319384 hours remaining, 236.453125 MB of memory in use. ENERGY: 129520 4024.4864 20645.8757 14770.9043 242.6518 -202920.9100 3019.6356 119.5509 0.0000 52445.2444 -107652.5609 301.4035 -160097.8053 -107290.5422 300.9321 -196.3346 -170.7487 766772.4842 -11.4659 -11.6898 PRESSURE: 129560 -117.763 -51.7393 -60.4192 6.37908 249.071 -90.5634 67.6907 -153.853 244.104 GPRESSURE: 129560 -70.9698 -43.6985 -118.76 -43.7005 258.301 -75.3459 23.3643 -222.049 296.445 PRESSAVG: 129560 18.6125 -154.84 -106.929 -104.489 -12.4404 -33.073 -29.1955 -53.9711 49.6303 GPRESSAVG: 129560 19.6698 -157.652 -107.931 -102.5 -9.90961 -41.0919 -26.7044 -61.6169 46.0758 TIMING: 129560 CPU: 408.67, 0.00307714/step Wall: 408.67, 0.00307714/step, 0.316638 hours remaining, 236.453125 MB of memory in use. ENERGY: 129560 4066.5410 20664.0745 14794.5772 257.1372 -202779.3805 3176.6392 116.3432 0.0000 52095.0040 -107609.0642 299.3907 -159704.0682 -107242.9178 300.6067 125.1376 161.2587 765850.0262 18.6008 18.6120 PRESSURE: 129600 -494.089 -243.377 287.476 -150.066 -136.095 83.1349 365.37 -23.622 -336.012 GPRESSURE: 129600 -424.191 -140.299 168.743 -94.5768 -171.823 109.736 527.351 55.3463 -278.57 PRESSAVG: 129600 -37.5796 -173.221 79.4829 -100.6 75.2975 43.5233 196.029 -33.8632 -33.0323 GPRESSAVG: 129600 -39.8474 -166.856 77.2812 -95.0545 77.07 46.8384 210.257 -9.99551 -32.7123 TIMING: 129600 CPU: 408.794, 0.00310393/step Wall: 408.794, 0.00310394/step, 0.319361 hours remaining, 236.453125 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: 129600 4007.1287 20761.8512 14810.0825 241.4403 -202298.1913 2672.3696 108.3683 0.0000 52072.9733 -107623.9773 299.2641 -159696.9506 -107265.5137 300.4551 -322.0653 -291.5276 766771.8063 1.5619 1.5034 PRESSURE: 129640 -221.911 -59.0885 228.115 10.9402 -402.881 266.35 301.973 154.485 -322.612 GPRESSURE: 129640 -222.227 -126.177 181.511 131.047 -421.961 89.1435 228.862 130.877 -233.323 PRESSAVG: 129640 -49.1562 -208.364 44.3359 -122.322 -22.9417 78.08 102.445 -29.7799 35.8438 GPRESSAVG: 129640 -50.3405 -211.814 50.3737 -118.958 -23.0647 73.0421 84.5612 -53.2187 35.3989 TIMING: 129640 CPU: 408.917, 0.00307328/step Wall: 408.917, 0.00307327/step, 0.316171 hours remaining, 236.453125 MB of memory in use. ENERGY: 129640 4029.3696 20802.3460 14842.4125 241.1398 -202519.9405 2646.6910 112.5761 0.0000 52213.6419 -107631.7634 300.0725 -159845.4054 -107271.9238 300.9912 -315.8012 -292.5036 767636.0682 -12.0847 -12.6688 PRESSURE: 129680 -138.344 70.6737 34.538 128.424 -228.072 -72.5687 64.2389 -128.731 84.6708 GPRESSURE: 129680 -118.876 72.6585 57.8259 -4.4823 -161.02 22.556 -96.3828 -148.378 89.3881 PRESSAVG: 129680 -1.62192 1.0096 -187.094 57.0956 -79.6683 37.5273 -123.804 -53.3594 -2.78574 GPRESSAVG: 129680 1.06844 -2.99896 -195.849 46.3089 -79.3887 57.0327 -106.399 -47.8397 -3.97333 TIMING: 129680 CPU: 409.04, 0.00307237/step Wall: 409.04, 0.00307237/step, 0.316045 hours remaining, 236.453125 MB of memory in use. ENERGY: 129680 4084.9667 20694.8814 14795.4020 256.0238 -202781.8612 2829.0689 121.3536 0.0000 52330.6216 -107669.5432 300.7448 -160000.1648 -107319.6413 300.6191 -93.9152 -63.5029 767750.6115 -28.0253 -27.4312 PRESSURE: 129720 -199.296 -269.309 85.2949 -202.669 -296.68 -29.8564 54.529 -35.8535 -169.146 GPRESSURE: 129720 -125.932 -290.932 63.5277 -154.747 -260.537 -98.4552 43.1247 23.3438 -186.861 PRESSAVG: 129720 -39.6459 -69.9403 1.52541 -9.21354 7.10989 -49.5339 4.63234 -76.2975 -31.2732 GPRESSAVG: 129720 -37.0903 -62.123 3.73743 -2.50712 7.12845 -59.0794 -7.54624 -74.6327 -33.9744 TIMING: 129720 CPU: 409.163, 0.00307043/step Wall: 409.163, 0.00307043/step, 0.31581 hours remaining, 236.453125 MB of memory in use. ENERGY: 129720 4026.2329 20700.3002 14817.4371 239.5849 -203065.1858 3077.3610 118.5055 0.0000 52492.1484 -107593.6159 301.6731 -160085.7643 -107232.6395 301.2986 -221.7074 -191.1101 767313.5031 -21.2697 -21.3121 PRESSURE: 129760 176.753 -154.747 4.42357 -108.445 -362.548 -296.56 -64.843 -268.665 -146.4 GPRESSURE: 129760 245.379 -179.22 34.3527 -129.411 -324.73 -178.616 -107.504 -157.878 -164.041 PRESSAVG: 129760 199.958 -98.5877 40.5018 -36.503 -65.3875 -96.4266 -21.9492 -77.3568 -16.299 GPRESSAVG: 129760 193.923 -103.998 40.8769 -45.5632 -69.7347 -94.9677 -22.8147 -74.8172 -7.38772 TIMING: 129760 CPU: 409.286, 0.00308314/step Wall: 409.286, 0.00308314/step, 0.317084 hours remaining, 236.453125 MB of memory in use. ENERGY: 129760 4059.1991 20710.0609 14839.1757 249.3077 -202784.1229 2993.2805 125.6249 0.0000 52220.5126 -107586.9614 300.1120 -159807.4740 -107223.9606 300.8357 -110.7317 -81.1310 767245.5154 39.4239 38.9337 PRESSURE: 129800 333.229 -69.7909 257.82 -40.2775 27.6558 -49.5617 223.523 4.35917 -132.182 GPRESSURE: 129800 280.686 -31.5975 308.113 41.5825 69.5048 -122.558 255.823 -24.6592 -41.7703 PRESSAVG: 129800 126.87 -55.1663 67.8734 -24.9337 -58.8513 -10.4833 13.4254 23.2322 2.34137 GPRESSAVG: 129800 129.037 -44.9147 71.0822 -25.4185 -52.9381 -15.1817 22.178 21.8279 -5.8288 TIMING: 129800 CPU: 409.41, 0.0031068/step Wall: 409.41, 0.0031068/step, 0.319483 hours remaining, 236.453125 MB of memory in use. ENERGY: 129800 4030.6127 20674.0156 14768.1976 253.1314 -202918.3066 3222.9917 121.5805 0.0000 52250.2358 -107597.5413 300.2828 -159847.7771 -107228.1555 300.3873 76.2343 102.8067 767791.2485 23.4532 23.4233 PRESSURE: 129840 -217.866 187.035 -1.18576 216.437 -103.748 -22.6676 -32.6254 -2.75782 -280.019 GPRESSURE: 129840 -215.246 119.484 -79.2951 162.66 -100.676 -48.6763 62.3906 31.658 -225.285 PRESSAVG: 129840 -9.31781 48.4671 11.8291 79.1861 -22.2698 -1.11943 -15.9728 45.9758 26.1992 GPRESSAVG: 129840 -8.83293 39.579 6.61093 89.7406 -29.6076 0.957636 -18.497 50.1189 33.0954 TIMING: 129840 CPU: 409.533, 0.00306762/step Wall: 409.533, 0.00306762/step, 0.31542 hours remaining, 236.453125 MB of memory in use. ENERGY: 129840 4051.5558 20595.5736 14853.8667 260.8543 -202632.0569 3016.1707 120.0353 0.0000 52132.8735 -107601.1269 299.6083 -159734.0004 -107245.0643 300.3281 -200.5443 -180.4022 767483.1269 -1.7961 -1.7817 PRESSURE: 129880 -36.3704 -2.64606 36.9223 18.2457 -71.8388 -168.34 20.2766 -167.531 -437.074 GPRESSURE: 129880 -0.49351 16.3338 -15.2646 47.6406 -64.8488 -237.48 203.701 -102.428 -403.279 PRESSAVG: 129880 91.9554 -40.9058 64.0818 -22.0217 -145.99 -5.90091 43.4732 4.52424 -39.2912 GPRESSAVG: 129880 92.5579 -36.8325 62.6683 -29.7375 -141.855 -6.17529 42.8134 -6.88841 -43.9203 TIMING: 129880 CPU: 409.657, 0.00310955/step Wall: 409.657, 0.00310955/step, 0.319697 hours remaining, 236.453125 MB of memory in use. ENERGY: 129880 3954.3678 20575.5408 14848.7246 242.9349 -202834.3328 2980.2944 118.9209 0.0000 52439.9688 -107673.5807 301.3732 -160113.5495 -107299.9689 299.8459 -181.7610 -156.2071 768103.1493 -31.1087 -31.0724 PRESSURE: 129920 -23.3568 -195.633 -32.5 -186.494 -270.657 285.727 15.1406 217.601 110.859 GPRESSURE: 129920 -34.5066 -160.212 -1.7545 -189.873 -152.561 360.72 -77.6129 105.28 81.8352 PRESSAVG: 129920 -148.688 -68.8161 -42.5414 -48.8253 77.291 0.646684 -32.5407 -42.8958 9.6714 GPRESSAVG: 129920 -151.931 -63.9844 -41.9788 -60.1407 78.7679 -0.518678 -39.0173 -33.0636 10.3852 TIMING: 129920 CPU: 409.78, 0.00306484/step Wall: 409.78, 0.00306484/step, 0.315065 hours remaining, 236.574219 MB of memory in use. ENERGY: 129920 4052.5326 20713.7666 14824.7316 249.7234 -203079.1296 3154.4236 119.3502 0.0000 52200.6411 -107763.9604 299.9978 -159964.6015 -107395.8063 300.5484 -61.0518 -35.0776 767662.9905 -20.5754 -20.9259 PRESSURE: 129960 -478.06 55.9116 48.7364 39.4662 60.5308 -146.611 120.31 -212.634 573.36 GPRESSURE: 129960 -338.159 39.5777 17.5708 139.743 30.5485 -216.627 128.761 -73.4348 549.136 PRESSAVG: 129960 21.9171 32.2547 59.5918 31.8553 26.9903 59.0334 130.359 -2.67376 -8.68006 GPRESSAVG: 129960 19.6327 27.5864 60.3826 49.3144 22.4797 66.2727 134.058 1.66086 -3.08927 TIMING: 129960 CPU: 409.903, 0.00307851/step Wall: 409.903, 0.00307851/step, 0.316436 hours remaining, 236.574219 MB of memory in use. ENERGY: 129960 3925.4596 20716.3328 14863.1575 244.1331 -203165.5658 3142.0657 113.0684 0.0000 52381.4060 -107779.9426 301.0367 -160161.3487 -107413.8129 299.9591 51.9438 80.5084 768294.4253 13.4091 13.0077 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: 130000 -182.558 93.2353 -142.132 57.7863 -219.212 -176.181 -49.1254 -163.135 -468.488 GPRESSURE: 130000 -282.888 2.01922 -114.486 113.153 -166.268 -77.2228 -52.1303 -162.169 -325.979 PRESSAVG: 130000 -30.2729 -16.5253 -54.6028 -40.2034 94.6249 -17.681 18.7002 -43.0539 -18.9284 GPRESSAVG: 130000 -30.0414 -15.5186 -47.4922 -40.1284 95.6654 -26.7004 11.0108 -52.9261 -19.9984 TIMING: 130000 CPU: 410.076, 0.00432419/step Wall: 410.076, 0.00432419/step, 0.44443 hours remaining, 236.628906 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: 130000 3961.5278 20784.5188 14794.5436 262.5125 -202598.8038 2777.6683 101.2170 0.0000 52158.2003 -107758.6155 299.7539 -159916.8159 -107389.0136 300.3985 -290.0860 -258.3784 769099.1363 15.1412 15.2086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 PRESSURE: 130040 -168.191 -33.1757 -149.402 -75.1399 -386.832 143.259 -28.5418 240.488 -467.868 GPRESSURE: 130040 -156.305 -43.2858 -151.173 -139.257 -321.766 173.038 118.601 221.458 -464.619 PRESSAVG: 130040 9.6235 122.731 -133.409 80.8151 -46.395 22.5477 -19.6487 78.704 -18.4372 GPRESSAVG: 130040 11.7274 114.255 -137.419 84.8561 -44.54 25.0593 -9.67275 77.4914 -21.8558 TIMING: 130040 CPU: 410.203, 0.0031692/step Wall: 410.203, 0.00316921/step, 0.325689 hours remaining, 236.628906 MB of memory in use. ENERGY: 130040 4035.0544 20599.4887 14793.1364 239.1548 -202675.4087 2839.9871 117.7635 0.0000 52246.9863 -107803.8375 300.2641 -160050.8238 -107438.8576 300.3450 -340.9634 -314.2302 769259.0882 -18.4029 -18.2228 PRESSURE: 130080 77.0036 -125.665 108.627 -151.73 -38.1727 -150.485 191.347 -54.0994 -393.849 GPRESSURE: 130080 73.9945 -19.1656 164.045 -31.0711 -10.1662 -150.148 191.135 -95.1955 -356.369 PRESSAVG: 130080 -28.2117 -13.2511 -153.608 -45.0473 105.773 -164.497 -51.8204 -66.7479 55.2815 GPRESSAVG: 130080 -24.2586 -5.56694 -150.553 -46.8258 98.8824 -157.054 -55.3414 -57.3496 58.9127 TIMING: 130080 CPU: 410.326, 0.00308849/step Wall: 410.326, 0.00308849/step, 0.317359 hours remaining, 236.628906 MB of memory in use. ENERGY: 130080 4019.4377 20772.4189 14811.3563 252.5161 -202938.3983 3210.2763 125.2880 0.0000 51905.8968 -107841.2082 298.3039 -159747.1050 -107490.9374 299.8247 -118.3395 -97.5136 769412.2275 44.2809 44.5122 PRESSURE: 130120 397.493 90.3454 -27.469 53.6552 -102.071 -198.067 52.9454 -106.045 440.073 GPRESSURE: 130120 465.656 90.4522 22.5855 -19.3176 -81.1066 -124.149 -17.9585 -77.5498 427.568 PRESSAVG: 130120 119.905 36.706 -120.689 1.21444 -116.707 0.294248 -36.5858 86.1466 23.3099 GPRESSAVG: 130120 112.778 31.7874 -121.292 -3.97189 -108.309 -5.78103 -41.4398 81.6763 22.3824 TIMING: 130120 CPU: 410.449, 0.00307494/step Wall: 410.449, 0.00307494/step, 0.315933 hours remaining, 236.628906 MB of memory in use. ENERGY: 130120 3946.1264 20542.4966 14844.2792 239.3236 -203610.2889 3710.5383 118.2012 0.0000 52301.2914 -107908.0322 300.5762 -160209.3235 -107537.9736 299.8678 245.1648 270.7056 768479.0636 8.8357 8.9502 PRESSURE: 130160 -142.356 -22.2295 -84.4498 -49.2986 -320.69 -134.81 -17.8714 -117.605 -189.578 GPRESSURE: 130160 -132.608 42.3682 -22.0185 -29.7312 -320.133 -151.475 40.1485 -111.174 -120.081 PRESSAVG: 130160 124.785 11.268 19.662 -21.6051 -69.173 -123.86 103.844 -62.704 77.5363 GPRESSAVG: 130160 132.401 15.9593 21.0984 -21.5242 -72.708 -120.87 103.219 -62.2906 73.2421 TIMING: 130160 CPU: 410.573, 0.00308533/step Wall: 410.573, 0.00308532/step, 0.316966 hours remaining, 236.628906 MB of memory in use. ENERGY: 130160 4085.8276 20602.9383 14848.7798 246.5263 -203221.9461 3278.4394 123.0346 0.0000 52045.4319 -107990.9683 299.1058 -160036.4002 -107625.1966 299.2964 -217.5409 -190.9407 768925.8822 44.3828 44.3117 PRESSURE: 130200 272.646 204.851 46.18 219.992 -447.436 -6.09518 57.2996 -58.3833 -114.879 GPRESSURE: 130200 212.718 145.141 93.8 220.923 -323.96 86.9512 -59.0803 -1.1063 -107.386 PRESSAVG: 130200 23.2337 55.9541 -16.4376 45.2738 -29.5944 23.3189 25.0661 1.41431 -68.2075 GPRESSAVG: 130200 17.645 45.0786 -19.0261 32.2529 -25.4107 26.8518 27.5527 -12.1966 -67.4795 TIMING: 130200 CPU: 410.696, 0.00309619/step Wall: 410.696, 0.00309619/step, 0.318047 hours remaining, 236.628906 MB of memory in use. ENERGY: 130200 3956.0294 20718.7279 14827.1368 251.5301 -203193.7750 3331.8177 129.6122 0.0000 52007.5971 -107971.3237 298.8884 -159978.9208 -107603.8919 299.3085 -96.5564 -72.8759 768404.3642 -24.8561 -25.0817 PRESSURE: 130240 89.9215 -54.7679 89.8614 -1.82625 -364.897 111.378 54.2598 74.4094 -20.4552 GPRESSURE: 130240 90.4866 -37.0377 103.287 57.2547 -364.076 41.8338 94.0225 30.4155 52.9315 PRESSAVG: 130240 77.2256 10.2604 34.8804 48.1492 -17.2883 59.8941 12.5947 6.61611 -45.6938 GPRESSAVG: 130240 75.6917 11.0574 33.7403 69.9535 -19.2611 53.2872 25.1594 18.4589 -41.6979 TIMING: 130240 CPU: 410.82, 0.00308742/step Wall: 410.82, 0.00308742/step, 0.317113 hours remaining, 236.628906 MB of memory in use. ENERGY: 130240 4015.1874 20667.3068 14814.4369 262.9384 -203418.3560 3429.7869 112.9031 0.0000 52075.6462 -108040.1502 299.2795 -160115.7964 -107686.1543 299.8583 -98.4768 -73.5525 766874.1729 4.7478 4.9109 PRESSURE: 130280 -7.94385 -60.2596 -57.8668 29.9312 125.476 -82.4254 -60.0855 -64.3428 -211.236 GPRESSURE: 130280 -40.5889 -68.5333 -56.7695 -36.9181 240.452 -126.32 -183.864 -49.536 -207.343 PRESSAVG: 130280 73.9947 -40.806 116.826 40.4675 -99.8632 153.654 87.2575 140.938 97.6611 GPRESSAVG: 130280 73.5189 -39.0939 108.214 29.5093 -97.3502 144.159 84.7213 141.67 96.409 TIMING: 130280 CPU: 410.945, 0.00311456/step Wall: 410.945, 0.00311456/step, 0.319865 hours remaining, 236.628906 MB of memory in use. ENERGY: 130280 3927.8875 20717.3805 14859.6626 267.4076 -202989.8754 3272.7004 113.8325 0.0000 51784.3274 -108046.6768 297.6052 -159831.0042 -107681.6387 299.4497 -31.2346 -2.4935 766280.2477 23.9309 24.1926 PRESSURE: 130320 -346.897 205.645 -101.115 232.224 -317.646 -110.957 -88.528 -40.8956 -248.233 GPRESSURE: 130320 -276.554 298.885 -13.2842 220.24 -318.086 -204.187 -97.4484 -117.597 -247.362 PRESSAVG: 130320 -51.002 29.4457 57.7006 87.2046 41.4686 -175.934 54.793 -122.884 -24.1053 GPRESSAVG: 130320 -49.4877 35.5771 72.5785 96.1006 39.873 -169.357 52.6628 -127.579 -24.4507 TIMING: 130320 CPU: 411.068, 0.00308426/step Wall: 411.068, 0.00308426/step, 0.316719 hours remaining, 236.628906 MB of memory in use. ENERGY: 130320 3958.6501 20744.4098 14827.0777 228.8637 -203028.7586 2907.8852 120.0630 0.0000 52279.4296 -107962.3794 300.4506 -160241.8090 -107598.7538 299.6493 -304.2588 -280.6675 767632.2170 -11.2129 -11.3551 PRESSURE: 130360 115.589 -41.2446 -72.8776 -108.785 -238.889 -73.6837 -47.265 81.3818 -526.395 GPRESSURE: 130360 59.7692 -27.1273 55.1467 -137.844 -129.542 -81.119 -56.0038 101.19 -487.424 PRESSAVG: 130360 143.258 11.2076 -57.821 -9.28142 -136.652 -78.0073 -43.4424 44.3908 54.7966 GPRESSAVG: 130360 148.278 17.7574 -60.987 -28.6423 -137.006 -77.0675 -47.6276 46.6505 50.9143 TIMING: 130360 CPU: 411.192, 0.00310183/step Wall: 411.192, 0.00310182/step, 0.318488 hours remaining, 236.628906 MB of memory in use. ENERGY: 130360 3996.7862 20546.0754 14748.9423 231.6266 -203106.8908 3239.9285 116.3605 0.0000 52292.7248 -107934.4465 300.5270 -160227.1713 -107574.3897 300.3316 -216.5652 -185.7325 768035.9732 20.4676 20.7288 PRESSURE: 130400 -7.90702 158.162 3.58339 83.3922 174.827 -89.8844 69.2917 60.4165 30.7096 GPRESSURE: 130400 6.90375 142.604 -107.249 54.1967 176.658 -101.297 187.131 43.9211 89.7425 PRESSAVG: 130400 -119.882 73.5082 -8.45895 -8.42859 -61.3288 -89.5302 33.6035 57.242 -29.1425 GPRESSAVG: 130400 -122.448 61.4713 -3.89873 2.77166 -63.4338 -91.9025 34.7796 62.0727 -26.2515 TIMING: 130400 CPU: 411.316, 0.00309004/step Wall: 411.316, 0.00309004/step, 0.317244 hours remaining, 236.628906 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: 130400 3983.5619 20612.6713 14837.5952 263.0258 -202938.6010 3112.4552 113.1492 0.0000 52088.5543 -107927.5879 299.3536 -160016.1422 -107563.1607 299.6210 65.8764 91.1013 768207.9761 -70.1177 -70.7109 PRESSURE: 130440 124.187 92.8235 65.4568 73.5476 147.876 -99.071 145.686 21.8112 207.552 GPRESSURE: 130440 191.036 149.125 42.3322 69.1044 137.862 -92.5167 107.558 -38.9816 249.898 PRESSAVG: 130440 75.9322 -19.0954 11.5783 -55.7409 -52.0656 -75.9282 91.507 62.5881 34.2867 GPRESSAVG: 130440 78.0106 -4.06106 -1.79377 -42.3072 -50.3107 -64.2364 85.9791 54.8023 32.182 TIMING: 130440 CPU: 411.441, 0.00313097/step Wall: 411.441, 0.00313097/step, 0.321411 hours remaining, 236.628906 MB of memory in use. ENERGY: 130440 3956.5546 20525.8467 14762.6333 218.7203 -202872.2469 3088.9557 105.8909 0.0000 52298.6747 -107914.9708 300.5612 -160213.6455 -107553.4742 299.6103 159.8716 192.9318 767825.1986 19.3845 19.9606 PRESSURE: 130480 -10.3344 16.3831 -15.3341 10.3745 -4.83166 -281.757 32.9281 -206.091 -43.2531 GPRESSURE: 130480 -50.8284 84.9709 77.9852 -97.535 -4.63942 -246.121 -137.794 -183.525 82.0817 PRESSAVG: 130480 8.52952 -37.0629 -17.1686 -57.4767 19.303 -112.226 40.3696 -15.8459 -7.27726 GPRESSAVG: 130480 3.27472 -48.7867 -12.1587 -69.0128 17.4878 -124.102 48.8271 -2.3688 -0.959817 TIMING: 130480 CPU: 411.565, 0.00309907/step Wall: 411.565, 0.00309906/step, 0.318102 hours remaining, 236.628906 MB of memory in use. ENERGY: 130480 3960.6239 20653.3596 14792.3361 247.5200 -203185.9081 3216.5157 111.4952 0.0000 52234.7192 -107969.3384 300.1936 -160204.0576 -107602.5826 300.2659 -19.4731 8.8713 767692.6589 6.8518 6.6009 PRESSURE: 130520 -159.15 -78.0104 26.7733 -29.2242 -92.5647 -188.363 -3.14668 -147.786 10.9396 GPRESSURE: 130520 -104.047 -59.3339 94.5797 58.5425 -118.052 -233.736 35.4079 -41.0112 76.3254 PRESSAVG: 130520 45.2151 -55.3907 66.041 -30.8163 36.4325 -146.446 73.6168 -79.7959 0.710689 GPRESSAVG: 130520 47.374 -47.9623 69.48 -24.2192 40.622 -141.108 64.8231 -86.7506 -5.60359 TIMING: 130520 CPU: 411.688, 0.00308482/step Wall: 411.688, 0.00308482/step, 0.316605 hours remaining, 236.628906 MB of memory in use. ENERGY: 130520 4018.4391 20661.0117 14854.5484 251.3171 -202682.8422 2905.4875 115.7641 0.0000 52028.1284 -107848.1459 299.0064 -159876.2743 -107494.9930 298.3797 -80.2583 -48.5914 768834.7671 27.4528 27.4641 PRESSURE: 130560 335.035 -96.6415 1.04443 -94.9949 153.619 150.899 -36.4154 141.898 164.565 GPRESSURE: 130560 275.636 -120.089 -0.781546 -140.677 188.994 250.437 59.9488 115.458 261.609 PRESSAVG: 130560 -12.6812 -11.377 19.9319 19.3479 8.51414 5.92172 -17.597 12.7782 -77.1851 GPRESSAVG: 130560 -13.252 -24.1576 22.2611 16.2835 7.82168 6.37284 -14.5991 17.9624 -75.5705 TIMING: 130560 CPU: 411.812, 0.00309015/step Wall: 411.812, 0.00309015/step, 0.317118 hours remaining, 236.628906 MB of memory in use. ENERGY: 130560 4043.1508 20576.8586 14853.2168 252.3702 -203471.8480 3398.5747 113.8263 0.0000 52285.1816 -107948.6689 300.4837 -160233.8505 -107592.5074 299.5826 217.7395 242.0795 766877.5146 -27.1174 -27.0003 PRESSURE: 130600 107.974 -226.842 51.0099 -252.733 329.423 -59.2053 -49.0167 -35.123 -36.9149 GPRESSURE: 130600 136.034 -160.591 59.4162 -167.067 301.614 -15.1296 -211.59 -152.541 36.1398 PRESSAVG: 130600 -5.3068 -131.702 18.7583 -148.393 49.726 50.4026 -52.0498 56.8929 2.00458 GPRESSAVG: 130600 2.06394 -123.052 10.3282 -149.631 43.2593 54.9996 -52.0347 42.3528 1.41551 TIMING: 130600 CPU: 411.936, 0.00311284/step Wall: 411.936, 0.00311284/step, 0.319412 hours remaining, 236.628906 MB of memory in use. ENERGY: 130600 3990.7708 20596.1318 14766.4361 225.6703 -203399.6586 3360.4782 108.1571 0.0000 52328.9758 -108023.0384 300.7353 -160352.0142 -107656.3538 299.8001 133.4939 157.9294 765741.1474 15.4746 15.5796 PRESSURE: 130640 -177.736 -35.7998 28.4591 -101.011 132.18 -256.074 23.439 -229.58 242.123 GPRESSURE: 130640 -103.688 -136.62 28.0947 -191.693 167.401 -283.467 154.005 -192.171 203.897 PRESSAVG: 130640 91.7752 -57.8008 -26.3221 -106.088 4.34142 -120.034 -75.3676 -85.7429 -10.0185 GPRESSAVG: 130640 81.6234 -55.6034 -21.7479 -119.492 10.1663 -121.889 -74.5484 -78.4378 -5.74869 TIMING: 130640 CPU: 412.06, 0.00309201/step Wall: 412.06, 0.00309201/step, 0.31724 hours remaining, 236.832031 MB of memory in use. ENERGY: 130640 4026.5329 20374.9466 14820.9219 237.0613 -203190.5661 3262.8906 115.4553 0.0000 52127.2396 -108225.5179 299.5760 -160352.7574 -107842.5156 299.3176 65.5224 89.2033 767183.8674 28.6994 28.6803 PRESSURE: 130680 54.9703 -102.86 -56.8208 -152.41 -341.171 -42.416 3.7318 -14.917 180.992 GPRESSURE: 130680 61.5091 0.145083 -122.929 -109.508 -264.051 -21.7393 150.762 15.8284 173.543 PRESSAVG: 130680 -155.431 -15.1323 14.4201 -78.7383 76.0297 -27.6525 50.8564 6.95164 17.9077 GPRESSAVG: 130680 -146.614 -19.841 15.3838 -57.851 77.225 -23.1165 45.3959 4.68237 8.48894 TIMING: 130680 CPU: 412.183, 0.0030726/step Wall: 412.183, 0.0030726/step, 0.315214 hours remaining, 236.832031 MB of memory in use. ENERGY: 130680 3990.2677 20421.0292 14797.3885 243.7726 -202660.0992 2956.7699 124.4355 0.0000 51967.7230 -108158.7128 298.6592 -160126.4358 -107783.7962 298.6527 -35.0697 -9.6662 768211.2708 -20.4980 -20.3002 PRESSURE: 130720 -202.622 -139.784 327.159 -149.707 -250.145 -249.007 376.862 -159.257 -231.347 GPRESSURE: 130720 -207.088 -272.398 201.396 -220.784 -201.424 -263.373 280.979 -149.82 -192.983 PRESSAVG: 130720 -21.6108 -119.264 -33.5524 -149.107 83.6494 -161.424 19.6511 -112.074 -34.6718 GPRESSAVG: 130720 -25.7916 -122.898 -27.683 -156.496 86.6395 -171.893 23.6189 -107.346 -33.3629 TIMING: 130720 CPU: 412.306, 0.00307908/step Wall: 412.306, 0.00307908/step, 0.315846 hours remaining, 236.832031 MB of memory in use. ENERGY: 130720 4093.8641 20495.8801 14862.8857 219.0353 -202556.6654 2695.8758 119.7644 0.0000 51974.6122 -108094.7477 298.6988 -160069.3599 -107724.2454 299.0129 -228.0382 -200.4983 767336.5842 9.1223 9.1617 PRESSURE: 130760 83.5522 -299.301 -77.4342 -306.452 40.9994 -264.168 -27.7672 -133.387 -317.835 GPRESSURE: 130760 82.393 -159.976 -124.196 -234.627 93.1234 -266.267 14.5913 -146.304 -298.562 PRESSAVG: 130760 40.6983 -60.3548 64.0435 -60.8366 -63.1781 -246.816 116.603 -128.929 23.6579 GPRESSAVG: 130760 44.4351 -55.4292 59.8955 -62.0933 -69.4658 -245.288 111.277 -133.812 26.0743 TIMING: 130760 CPU: 412.428, 0.00306093/step Wall: 412.428, 0.00306093/step, 0.313949 hours remaining, 236.832031 MB of memory in use. ENERGY: 130760 3963.3392 20576.7153 14892.4513 255.4671 -202813.9638 2934.0184 127.1638 0.0000 51941.8018 -108123.0069 298.5102 -160064.8087 -107759.4730 298.9526 -64.4276 -41.0154 767015.4654 0.3927 0.3478 PRESSURE: 130800 -189.755 109.711 -76.7794 51.014 -51.5274 144.028 -53.8963 156.285 -278.437 GPRESSURE: 130800 -199.99 119.574 60.1222 -129.869 2.79438 186.616 -151.757 15.8458 -232.397 PRESSAVG: 130800 -98.3351 -53.7566 -6.40972 -74.9191 57.5365 -131.023 22.8484 -69.0606 -96.669 GPRESSAVG: 130800 -105.648 -57.4958 -3.32753 -84.0577 61.754 -127.59 23.2757 -61.5933 -92.7288 TIMING: 130800 CPU: 412.553, 0.00310524/step Wall: 412.553, 0.00310523/step, 0.318459 hours remaining, 236.832031 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: 130800 4048.3081 20611.2172 14862.6586 247.2630 -203158.0413 3073.5872 124.4835 0.0000 52083.2125 -108107.3111 299.3229 -160190.5236 -107749.9603 299.5181 -173.2396 -143.1977 767927.9845 -45.8225 -45.5409 PRESSURE: 130840 40.3506 -31.4475 -134.029 -108.092 -232.078 -69.3474 -89.4747 -152.899 -44.3707 GPRESSURE: 130840 27.8816 15.5323 -152.261 -69.3737 -187.259 -26.9418 -41.09 -153.63 -13.6998 PRESSAVG: 130840 10.2889 -111.348 -113.992 -187.527 8.80176 67.7587 -76.4333 27.4543 34.4664 GPRESSAVG: 130840 19.4109 -110.61 -117.761 -184.347 3.59852 65.4331 -72.4547 24.5919 29.6765 TIMING: 130840 CPU: 412.675, 0.00305819/step Wall: 412.675, 0.0030582/step, 0.313601 hours remaining, 236.832031 MB of memory in use. ENERGY: 130840 3968.4837 20524.4062 14858.0321 274.2406 -203108.6908 3150.5359 132.2460 0.0000 52123.7977 -108076.9485 299.5562 -160200.7462 -107715.5712 300.0245 -78.6995 -57.6924 767769.1527 17.8524 17.5619 PRESSURE: 130880 -208.493 414.154 148.696 360.034 172.242 26.9974 170.459 -15.0681 33.3083 GPRESSURE: 130880 -131.678 207.184 164.326 289.13 104.54 5.5312 111.996 -28.6394 109.504 PRESSAVG: 130880 77.3636 148.237 -72.3768 79.5498 -55.9352 190.011 -32.7225 121.691 13.7509 GPRESSAVG: 130880 70.3347 150.356 -65.4896 81.4848 -50.824 192.877 -37.1867 114.976 16.9343 TIMING: 130880 CPU: 412.799, 0.00309464/step Wall: 412.799, 0.00309464/step, 0.317304 hours remaining, 236.832031 MB of memory in use. ENERGY: 130880 3978.6577 20635.5579 14777.3713 241.7209 -203113.7507 3087.2783 121.4890 0.0000 52318.2274 -107953.4483 300.6736 -160271.6757 -107595.1675 299.6711 -0.9808 27.4553 766235.5937 11.7265 12.1483 PRESSURE: 130920 21.4634 -140.107 165.563 -143.244 459.234 84.9546 157.721 66.307 -273.618 GPRESSURE: 130920 -21.0388 -28.0485 173.782 -113.421 455.975 98.1039 66.4327 -66.0195 -152.445 PRESSAVG: 130920 -88.9323 67.3305 15.6101 43.7305 65.823 36.0002 24.181 1.2957 18.2649 GPRESSAVG: 130920 -85.7387 72.9706 3.90362 47.1292 63.7302 34.4454 31.4434 4.37658 17.3287 TIMING: 130920 CPU: 412.922, 0.00307848/step Wall: 412.922, 0.00307848/step, 0.315612 hours remaining, 236.832031 MB of memory in use. ENERGY: 130920 4044.6412 20549.8610 14799.9660 248.8650 -203055.2885 3213.6863 112.2660 0.0000 52202.9104 -107883.0927 300.0108 -160086.0030 -107508.5374 299.8342 69.0266 94.1635 766763.2820 -1.6148 -1.5599 PRESSURE: 130960 -66.6707 -22.9467 -392.062 28.6724 143.559 -48.9683 -404.558 -69.5441 -113.796 GPRESSURE: 130960 -61.2597 38.0819 -398.791 62.9612 110.609 -5.72579 -311.477 -83.5426 -18.1696 PRESSAVG: 130960 24.598 -21.1301 -151.815 9.98254 54.5771 -15.7806 -169.346 -16.7922 -49.2063 GPRESSAVG: 130960 29.802 -27.1469 -149.425 7.04255 50.1594 -15.4266 -167.802 -15.5827 -50.486 TIMING: 130960 CPU: 413.047, 0.00311595/step Wall: 413.047, 0.00311595/step, 0.31942 hours remaining, 236.832031 MB of memory in use. ENERGY: 130960 4011.0823 20491.0526 14791.5945 235.4335 -203056.8995 3098.0203 109.4529 0.0000 52602.0185 -107718.2448 302.3045 -160320.2633 -107350.8281 299.5731 -12.3024 10.3932 767031.4504 9.9896 9.8251 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: 131000 -117.438 93.3187 215.409 116.413 -265.248 -182.904 222.705 -319.908 29.381 GPRESSURE: 131000 -219.748 85.0224 197.304 56.0892 -152.392 -116.821 239.044 -428.759 108.615 PRESSAVG: 131000 -12.637 -35.2047 70.2265 1.88931 13.5935 -105.176 65.6392 -191.193 33.3516 GPRESSAVG: 131000 -21.0059 -36.2012 79.2693 -2.7036 22.9522 -105.673 52.3546 -194.121 32.899 TIMING: 131000 CPU: 413.242, 0.00487676/step Wall: 413.242, 0.00487676/step, 0.499868 hours remaining, 236.832031 MB of memory in use. ENERGY: 131000 3928.2566 20585.9367 14824.8343 253.7325 -202690.8244 2996.3024 117.3866 0.0000 52330.1569 -107654.2184 300.7421 -159984.3753 -107294.3908 300.4128 -117.7685 -87.8416 767888.6596 11.4361 11.6151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 PRESSURE: 131040 -10.9109 121.527 24.9459 123.714 154.686 12.7781 16.7168 -151.014 -142.713 GPRESSURE: 131040 125.245 108.463 104.169 158.297 36.7709 -10.3033 -157.673 -122.207 -85.2659 PRESSAVG: 131040 -36.4879 61.3758 31.1215 74.0892 -23.488 -34.1772 43.1514 -199.218 -7.52077 GPRESSAVG: 131040 -27.2593 62.7584 22.1999 73.669 -34.3737 -44.996 48.1285 -188.452 -7.35211 TIMING: 131040 CPU: 413.368, 0.00314897/step Wall: 413.368, 0.00314897/step, 0.322735 hours remaining, 236.832031 MB of memory in use. ENERGY: 131040 4073.8174 20640.4424 14778.5341 272.0134 -202515.6610 2910.8346 122.4652 0.0000 52008.8257 -107708.7282 298.8954 -159717.5539 -107338.6487 300.2492 0.3540 25.5835 768207.4361 -22.4989 -22.9950 PRESSURE: 131080 340.214 154.329 160.814 141.128 -280.96 238.418 150.019 103.362 95.6301 GPRESSURE: 131080 322.05 165.915 182.851 62.7958 -137.569 301.517 69.5238 78.8949 65.4342 PRESSAVG: 131080 252.489 32.4632 14.9584 28.794 -25.1082 211.42 -13.9815 58.4063 35.4742 GPRESSAVG: 131080 239.099 31.8183 20.5375 33.3473 -13.7784 219.289 -8.98673 56.7258 38.4091 TIMING: 131080 CPU: 413.49, 0.00305964/step Wall: 413.49, 0.00305965/step, 0.313546 hours remaining, 236.832031 MB of memory in use. ENERGY: 131080 3960.3463 20557.8241 14828.8163 251.3560 -202867.7535 3141.0032 128.7746 0.0000 52297.9212 -107701.7118 300.5569 -159999.6330 -107332.6771 299.9653 51.6277 83.3050 766810.0888 87.6185 87.9100 PRESSURE: 131120 -94.3646 108.549 55.1026 62.5116 4.44884 -24.2404 104.988 -103.843 150.588 GPRESSURE: 131120 58.2869 78.1284 32.9566 55.8269 -84.3408 -57.0599 243.487 -251.017 172.656 PRESSAVG: 131120 -71.2322 -0.770432 -16.8745 -28.285 -43.9151 110.677 10.5197 5.12981 -59.5667 GPRESSAVG: 131120 -66.3199 0.414053 -19.4258 -28.9987 -50.2357 105.53 16.3483 7.64121 -59.5054 TIMING: 131120 CPU: 413.613, 0.0030844/step Wall: 413.613, 0.0030844/step, 0.316048 hours remaining, 236.832031 MB of memory in use. ENERGY: 131120 3993.1444 20704.0277 14777.6733 252.7179 -202567.8192 2894.2832 121.4541 0.0000 52088.4181 -107736.1004 299.3529 -159824.5185 -107369.1818 299.9047 20.2242 48.8674 768225.3800 -58.2380 -58.6870 PRESSURE: 131160 -317.046 -30.4611 -67.9853 -97.5767 -177.195 36.9325 -57.0902 18.9582 45.1094 GPRESSURE: 131160 -315.203 105.393 -99.9891 -30.8392 -48.2894 54.258 -136.11 48.1096 -12.1817 PRESSAVG: 131160 13.3222 67.1621 -5.01656 5.9694 47.5573 69.0438 26.9698 35.6378 -4.74183 GPRESSAVG: 131160 11.59 70.7755 -7.36323 9.76616 51.7077 73.6803 15.1462 30.5855 -5.62957 TIMING: 131160 CPU: 413.737, 0.00307925/step Wall: 413.737, 0.00307925/step, 0.315486 hours remaining, 236.832031 MB of memory in use. ENERGY: 131160 4017.3412 20574.2762 14798.8367 241.8062 -202658.0202 2966.2553 116.8570 0.0000 52116.1101 -107826.5375 299.5120 -159942.6476 -107454.9940 300.0399 -149.7108 -125.2248 767833.1016 18.7126 19.2227 PRESSURE: 131200 58.1937 198.5 -97.8704 140.381 -148.881 19.7348 -71.3153 20.9644 -8.48112 GPRESSURE: 131200 78.3066 229.818 -119.602 206.896 -133.855 118.253 -117.179 -6.08924 43.9696 PRESSAVG: 131200 -45.1854 129.4 7.26061 79.6828 -6.21533 0.491918 25.7977 -7.1451 81.5802 GPRESSAVG: 131200 -45.3735 123.87 17.0543 83.0203 -9.0513 3.15391 21.9944 -8.17217 83.3897 TIMING: 131200 CPU: 413.86, 0.00309227/step Wall: 413.86, 0.00309227/step, 0.316786 hours remaining, 236.832031 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: 131200 3932.6675 20672.9415 14864.3445 252.0152 -203013.0601 3194.2639 130.9342 0.0000 52151.1799 -107814.7133 299.7135 -159965.8933 -107459.0480 299.5117 -33.0562 -3.8596 766748.5050 10.0598 9.6550 PRESSURE: 131240 37.6236 -102.464 -84.4603 -179.539 -52.4849 -90.052 -88.6475 14.7506 19.2253 GPRESSURE: 131240 89.1399 -42.5152 -52.1585 -168.651 3.40573 -113.072 -26.8917 -25.9114 -1.16373 PRESSAVG: 131240 31.4465 31.9943 82.9686 -41.8345 38.181 -99.4719 87.0401 -48.8801 -2.72593 GPRESSAVG: 131240 32.3627 29.344 78.5405 -43.5514 35.6748 -96.7655 94.1992 -53.8689 -1.54735 TIMING: 131240 CPU: 413.984, 0.00308318/step Wall: 413.984, 0.00308318/step, 0.31582 hours remaining, 236.832031 MB of memory in use. ENERGY: 131240 3991.5919 20534.0125 14815.5719 246.7509 -202940.5179 2980.6393 126.2355 0.0000 52364.9578 -107880.7580 300.9421 -160245.7158 -107508.6074 299.8373 1.4547 30.4606 766491.9324 22.3005 22.1634 PRESSURE: 131280 -190.044 67.5801 216.147 -8.29462 312.554 -138.58 239.175 -2.44746 189.247 GPRESSURE: 131280 -222.374 88.3355 145.302 18.1615 298.862 -33.7997 247.138 -110.472 298.663 PRESSAVG: 131280 52.1479 -2.47738 79.8054 -81.6877 -57.87 -67.9045 93.6851 56.9047 11.9815 GPRESSAVG: 131280 50.1892 10.6929 78.1821 -81.9547 -58.291 -66.9863 92.4923 54.8625 13.1995 TIMING: 131280 CPU: 414.107, 0.00308858/step Wall: 414.107, 0.00308858/step, 0.316339 hours remaining, 236.832031 MB of memory in use. ENERGY: 131280 3968.0806 20674.9070 14847.6764 250.5998 -202637.6690 2871.8548 120.7573 0.0000 52131.5790 -107772.2141 299.6009 -159903.7931 -107411.7291 299.5971 103.9188 125.0504 766681.5042 2.0865 1.6992 PRESSURE: 131320 149.456 81.3161 -237.43 9.04376 164.985 -148.826 -202.961 -91.4769 468.293 GPRESSURE: 131320 209.52 155.044 -143.744 6.92279 243.463 -57.3001 -257.25 -99.3455 418.638 PRESSAVG: 131320 -28.0472 -13.4973 83.0367 -90.1618 179.731 -186.107 123.583 -80.3578 17.0305 GPRESSAVG: 131320 -27.039 -21.0814 81.4996 -90.469 186.644 -190.875 129.449 -66.9455 10.8135 TIMING: 131320 CPU: 414.232, 0.00311233/step Wall: 414.232, 0.00311233/step, 0.318737 hours remaining, 236.832031 MB of memory in use. ENERGY: 131320 4001.8813 20658.1684 14947.9588 262.9377 -202893.9966 3000.6525 111.7940 0.0000 52141.9574 -107768.6465 299.6605 -159910.6039 -107401.7008 300.3080 260.9113 290.5405 766190.4390 56.2379 56.8062 PRESSURE: 131360 -25.935 -17.7468 150.203 -33.737 3.8333 -64.7017 101.663 -89.8175 -191.894 GPRESSURE: 131360 -138.57 -138.49 118.094 -61.0029 103.898 3.36822 39.0784 67.8382 -103.317 PRESSAVG: 131360 -4.58082 -26.0672 57.007 -71.7738 -4.63809 -131.031 47.8077 -106.873 44.2367 GPRESSAVG: 131360 -5.9123 -22.2757 52.0002 -77.9116 -9.5511 -129.692 41.5318 -113.314 49.1965 TIMING: 131360 CPU: 414.356, 0.00311415/step Wall: 414.356, 0.00311415/step, 0.318889 hours remaining, 236.832031 MB of memory in use. ENERGY: 131360 3975.8893 20709.9803 14919.1623 255.0305 -202580.0478 2763.8869 115.3559 0.0000 52017.9214 -107822.8212 298.9477 -159840.7426 -107459.1330 299.9574 -71.3320 -45.9962 765981.3254 11.6726 11.2444 PRESSURE: 131400 65.6475 100.714 -15.8361 127.511 167.847 97.1839 -133.935 6.16903 -183.39 GPRESSURE: 131400 97.0044 -20.2283 50.2153 128.869 283.075 133.426 -85.7692 -140.593 -231.029 PRESSAVG: 131400 7.5383 -40.1777 102.405 -35.1927 51.5435 -8.56171 13.153 -70.7061 15.3805 GPRESSAVG: 131400 9.54607 -56.9844 102.432 -25.8846 52.803 -5.56157 16.7913 -77.1228 12.5054 TIMING: 131400 CPU: 414.48, 0.00309895/step Wall: 414.48, 0.00309895/step, 0.317298 hours remaining, 236.832031 MB of memory in use. ENERGY: 131400 4009.0950 20727.6697 14863.8583 255.2442 -202582.7859 2856.0011 119.6510 0.0000 52034.9711 -107716.2955 299.0457 -159751.2666 -107352.4889 299.8310 16.7015 49.6835 765738.5054 24.8208 24.9515 PRESSURE: 131440 157.611 -69.4884 400.681 -31.1899 -327.87 194.542 303.048 32.4734 -290.897 GPRESSURE: 131440 116.548 5.85381 408.448 5.66321 -283.347 260.116 208.176 -125.853 -244.477 PRESSAVG: 131440 -12.6141 -111.478 200.606 -70.7747 39.5074 76.7063 79.9672 -58.0678 8.23574 GPRESSAVG: 131440 -14.9128 -92.8508 210.244 -74.1401 41.7959 72.8966 73.0085 -49.3599 9.89384 TIMING: 131440 CPU: 414.604, 0.00309444/step Wall: 414.604, 0.00309444/step, 0.316802 hours remaining, 236.832031 MB of memory in use. ENERGY: 131440 3991.7158 20696.7181 14870.2940 249.5546 -203073.4498 3114.2194 119.1333 0.0000 52281.5133 -107750.3012 300.4626 -160031.8145 -107376.6952 299.9945 -153.7187 -137.0922 766624.6163 11.7097 12.2590 PRESSURE: 131480 -166.986 257.569 -221.247 286.526 -233.183 -76.2179 -235.15 -206.372 -93.0576 GPRESSURE: 131480 -78.7536 275.447 -128.264 97.4159 -146.662 -95.3412 -293.323 -140.466 -164.569 PRESSAVG: 131480 -7.9834 13.0437 14.7135 39.3312 -64.9701 250.421 -45.4019 97.5419 -62.2952 GPRESSAVG: 131480 -4.94474 7.04196 5.44703 29.7311 -68.2501 252.428 -37.9383 93.3068 -63.5235 TIMING: 131480 CPU: 414.727, 0.00308773/step Wall: 414.727, 0.00308773/step, 0.316081 hours remaining, 236.832031 MB of memory in use. ENERGY: 131480 3935.9088 20875.0312 14912.7457 242.9701 -202441.4042 2810.0317 111.5026 0.0000 51929.8381 -107623.3760 298.4415 -159553.2141 -107269.3466 299.3812 -164.4087 -129.9948 767242.3884 -45.0829 -45.5728 PRESSURE: 131520 184.931 27.1862 -4.28027 60.8046 -31.1528 147.493 33.45 49.2809 648.717 GPRESSURE: 131520 240.781 2.15078 57.1413 120.387 -8.27307 146.443 105.029 69.3635 636.416 PRESSAVG: 131520 89.884 9.61253 55.4219 41.1851 -117.881 111.681 78.4329 -3.76026 -12.8423 GPRESSAVG: 131520 85.5547 3.72691 54.1153 50.9113 -112.858 112.27 75.4796 1.48456 -13.0457 TIMING: 131520 CPU: 414.851, 0.00308506/step Wall: 414.851, 0.00308506/step, 0.315773 hours remaining, 236.832031 MB of memory in use. ENERGY: 131520 3943.9242 20639.2295 14849.7498 241.8806 -202984.4995 3168.3981 114.6917 0.0000 52377.5468 -107649.0789 301.0145 -160026.6257 -107288.2035 300.0579 267.4982 289.6412 765544.5979 -13.6130 -13.4498 PRESSURE: 131560 -31.8844 -48.8831 214.189 -23.4791 297.866 -37.3113 258.233 -39.8865 -53.7708 GPRESSURE: 131560 16.0749 -119.558 233.377 65.7587 288.06 -70.8957 161.99 6.88008 10.2054 PRESSAVG: 131560 49.321 18.9359 -20.0386 54.0149 72.9057 78.9379 23.2143 30.6259 21.8059 GPRESSAVG: 131560 49.9813 20.8371 -18.0149 56.3192 69.373 71.5019 23.3699 22.7366 25.8746 TIMING: 131560 CPU: 414.975, 0.00310789/step Wall: 414.975, 0.00310789/step, 0.318075 hours remaining, 236.832031 MB of memory in use. ENERGY: 131560 4007.0142 20794.8267 14824.7341 268.4297 -202761.4131 2954.4113 116.4220 0.0000 52153.8736 -107641.7015 299.7290 -159795.5751 -107287.8064 300.5893 70.7371 104.7801 765894.1939 48.0109 48.4096 PRESSURE: 131600 -193.093 -192.185 -84.5196 -192.49 251.021 48.3722 -73.6581 108.294 250.887 GPRESSURE: 131600 -266.085 -120.375 -135.067 -179.487 402.174 20.3657 -150.683 75.0707 256.773 PRESSAVG: 131600 -6.31328 -58.8202 29.1932 -47.3224 -13.454 -15.4909 46.3422 8.32488 -45.2475 GPRESSAVG: 131600 -15.0897 -56.8942 36.8476 -42.3111 -4.3178 -17.0297 45.6885 15.5191 -44.3329 TIMING: 131600 CPU: 415.099, 0.00308855/step Wall: 415.099, 0.00308855/step, 0.316062 hours remaining, 236.832031 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: 131600 3967.4313 20621.0018 14863.3213 246.1952 -203024.8843 3168.4216 110.2956 0.0000 52496.0643 -107552.1532 301.6956 -160048.2175 -107187.9460 300.8723 102.9383 130.9539 765787.2580 -21.6716 -21.2468 PRESSURE: 131640 0.945766 193.552 94.4051 149.05 84.61 25.5222 127.466 108.447 -1.18378 GPRESSURE: 131640 80.7095 117.98 122.203 25.0095 49.153 107.944 -50.7611 14.1087 35.4918 PRESSAVG: 131640 -103.281 24.723 -21.7799 2.19201 67.2325 -26.5482 5.91438 48.0923 -57.3246 GPRESSAVG: 131640 -84.8017 18.1675 -21.7066 -4.67446 48.8583 -29.1415 4.55427 44.8712 -56.8632 TIMING: 131640 CPU: 415.222, 0.00308542/step Wall: 415.222, 0.00308542/step, 0.315707 hours remaining, 236.832031 MB of memory in use. ENERGY: 131640 4035.9913 20745.2423 14864.8218 242.5374 -202769.3975 2972.4819 112.7190 0.0000 52255.7271 -107539.8766 300.3144 -159795.6037 -107182.7325 300.5714 28.1240 55.1181 766707.4727 -31.1243 -30.9355 PRESSURE: 131680 96.1585 -85.9101 -99.7824 -158.764 74.2207 187.123 -88.8114 284.099 102.297 GPRESSURE: 131680 59.113 -97.2609 -84.3846 -41.4618 136.701 130.405 -123.338 320.682 155.217 PRESSAVG: 131680 14.7601 20.9203 -34.5645 -38.1515 -35.2002 16.1433 -19.3231 107.793 -14.2147 GPRESSAVG: 131680 4.7632 23.2978 -37.5781 -34.9937 -19.5917 24.8722 -24.8049 116.58 -18.5754 TIMING: 131680 CPU: 415.346, 0.00309294/step Wall: 415.346, 0.00309294/step, 0.316442 hours remaining, 236.832031 MB of memory in use. ENERGY: 131680 3965.4300 20584.9926 14888.7125 256.3542 -202948.6027 3090.5759 108.9914 0.0000 52315.8252 -107737.7210 300.6598 -160053.5462 -107381.2024 300.4099 90.8921 117.0102 765796.5534 -11.5516 -11.1346 PRESSURE: 131720 -259.216 143.886 -67.435 62.9323 103.501 42.1556 -101.332 110.913 -147.977 GPRESSURE: 131720 -171.429 79.0401 -86.0755 75.0558 45.5306 44.4994 -86.4482 99.5258 -72.5951 PRESSAVG: 131720 -36.6437 21.674 10.4178 -55.235 -9.35236 17.8253 -3.71642 104.128 22.961 GPRESSAVG: 131720 -29.0881 24.3412 13.7879 -59.3608 -15.6519 13.3952 -2.30047 97.0369 21.458 TIMING: 131720 CPU: 415.47, 0.00309439/step Wall: 415.47, 0.00309439/step, 0.316556 hours remaining, 236.832031 MB of memory in use. ENERGY: 131720 3933.6694 20695.8211 14807.1637 245.1708 -202875.5670 3126.1683 107.4808 0.0000 52206.7586 -107753.3342 300.0330 -159960.0928 -107396.0722 300.6126 -101.2308 -66.1647 766489.6895 -7.6784 -7.7607 PRESSURE: 131760 -291.442 -40.2991 183.164 -129.032 -197.587 175.008 129.985 257.603 15.6318 GPRESSURE: 131760 -238.544 -104.517 253.087 -32.7332 -104.84 175.606 2.22411 333.844 -59.9259 PRESSAVG: 131760 -12.4381 36.9124 15.7041 -53.9139 58.2608 35.7404 -24.8193 116.44 -3.0673 GPRESSAVG: 131760 -23.444 39.7599 10.4151 -56.2321 65.4784 39.0458 -22.1461 126.018 -0.333466 TIMING: 131760 CPU: 415.593, 0.00308187/step Wall: 415.593, 0.00308187/step, 0.315241 hours remaining, 236.832031 MB of memory in use. ENERGY: 131760 4007.2317 20595.4836 14911.8943 250.3093 -202711.5353 2986.1806 113.5286 0.0000 52069.7553 -107777.1519 299.2456 -159846.9071 -107422.5157 300.1281 -157.7989 -134.4369 766804.6275 14.2518 13.9003 PRESSURE: 131800 -499.124 94.1691 -126.204 65.1046 -266.65 -112.896 -122.471 -73.7498 -223.908 GPRESSURE: 131800 -407.167 83.9097 -121.103 -10.7846 -280.611 -120.031 -163.251 -130.954 -209.358 PRESSAVG: 131800 3.75026 41.4523 101.334 -10.2212 33.1786 -100.763 76.9324 -44.5174 -31.8387 GPRESSAVG: 131800 10.9117 47.6582 107.435 -15.2095 26.1533 -105.839 83.8453 -55.9129 -31.5076 TIMING: 131800 CPU: 415.717, 0.00310205/step Wall: 415.717, 0.00310205/step, 0.317271 hours remaining, 236.832031 MB of memory in use. ENERGY: 131800 4082.0023 20440.3516 14824.0272 253.6396 -202640.1965 3056.9382 106.9939 0.0000 52153.4444 -107722.7993 299.7266 -159876.2437 -107358.3900 299.5763 -329.8940 -299.0453 767678.0831 1.6967 1.8525 PRESSURE: 131840 148.617 -130.711 -72.0153 -127.327 -221.849 -113.983 -73.9652 -34.1446 192.729 GPRESSURE: 131840 61.1886 -182.318 -90.5307 -86.6238 -75.902 -136.428 -92.8582 -7.43761 202.403 PRESSAVG: 131840 68.2089 -27.3672 -1.37898 -32.9429 -34.7882 -133.031 -7.94117 -71.2964 -1.68825 GPRESSAVG: 131840 66.12 -35.6512 -10.0381 -30.9488 -30.8218 -129.263 -5.64582 -82.6974 -3.62694 TIMING: 131840 CPU: 415.841, 0.00311347/step Wall: 415.841, 0.00311347/step, 0.318404 hours remaining, 236.832031 MB of memory in use. ENERGY: 131840 3937.7067 20673.1030 14784.6029 251.8675 -202531.6531 2812.3291 112.0774 0.0000 52192.4449 -107767.5216 299.9507 -159959.9665 -107413.7029 300.3625 39.8323 62.5632 766804.1724 10.5775 10.5571 PRESSURE: 131880 33.7936 -122.15 -72.6164 -153.015 -98.2325 -296.219 -29.8101 -178.373 -67.4877 GPRESSURE: 131880 71.1155 -140.238 -98.7987 -158.608 -143.792 -316.38 114.965 -227.103 18.0839 PRESSAVG: 131880 62.9024 -5.68899 -3.04948 -20.1009 52.5162 -90.4251 28.156 17.1694 -6.97516 GPRESSAVG: 131880 62.7157 -6.99629 0.250947 -13.0264 48.6775 -93.8523 19.74 43.164 -1.52527 TIMING: 131880 CPU: 415.966, 0.00310597/step Wall: 415.966, 0.00310597/step, 0.317602 hours remaining, 236.832031 MB of memory in use. ENERGY: 131880 3927.2502 20638.2179 14817.3302 230.6602 -202689.4883 2941.0551 113.4764 0.0000 52326.3986 -107695.0997 300.7205 -160021.4983 -107336.2507 300.7136 -43.9755 -18.1976 766779.6960 36.1478 36.6227 PRESSURE: 131920 -180.393 -37.7298 201.181 -99.2788 101.333 -192.372 188.317 -117.596 -26.3216 GPRESSURE: 131920 -177.565 -77.1081 215.874 -83.6102 214.229 -163.846 112.519 -47.6265 -76.2452 PRESSAVG: 131920 74.3356 31.3867 16.6427 -16.1246 -87.7578 -93.3782 25.7887 10.4261 32.1222 GPRESSAVG: 131920 73.7565 25.8169 21.4286 -16.6193 -83.8906 -87.8409 36.9999 -18.5057 28.3425 TIMING: 131920 CPU: 416.089, 0.00309249/step Wall: 416.089, 0.00309249/step, 0.31619 hours remaining, 236.832031 MB of memory in use. ENERGY: 131920 3939.0023 20730.9001 14793.3121 242.2842 -203170.4285 3277.3348 118.0941 0.0000 52310.6043 -107758.8965 300.6298 -160069.5008 -107394.5076 300.2330 -35.1271 -13.1937 766350.5262 6.2333 6.0695 PRESSURE: 131960 451.144 239.626 5.425 182.309 384.667 85.1297 -8.49027 112.337 391.144 GPRESSURE: 131960 465.294 179.117 -70.6534 251.636 346.113 172.785 31.889 91.8034 502.878 PRESSAVG: 131960 -33.8386 -13.1637 -29.3782 -75.8447 130.348 -41.1801 -42.1746 3.99416 -12.6333 GPRESSAVG: 131960 -31.2451 -7.21572 -29.1128 -66.0671 129.354 -44.2062 -55.1582 21.247 -13.6744 TIMING: 131960 CPU: 416.213, 0.00309015/step Wall: 416.213, 0.00309015/step, 0.315916 hours remaining, 236.832031 MB of memory in use. ENERGY: 131960 3943.0815 20552.9832 14812.0422 229.8206 -203065.1203 3290.6185 122.7434 0.0000 52394.3953 -107719.4354 301.1113 -160113.8308 -107347.5584 300.5136 408.9850 438.0948 766272.0822 27.9588 28.1447 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: 132000 -10.2793 197.167 156.372 131.97 -153.716 31.3124 198.821 57.364 16.0671 GPRESSURE: 132000 -24.9426 172.791 129.244 110.307 -51.9619 -49.8667 84.735 35.8395 25.1645 PRESSAVG: 132000 -62.3073 178.999 -22.1767 118.801 96.9683 81.4709 3.71261 111.88 21.1625 GPRESSAVG: 132000 -65.1029 176.27 -31.8925 109.392 99.2399 76.2609 21.159 113.591 21.9263 TIMING: 132000 CPU: 416.391, 0.00445902/step Wall: 416.391, 0.00445902/step, 0.455811 hours remaining, 236.832031 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: 132000 4040.3847 20529.3337 14814.3077 232.8049 -202553.3228 3010.9918 116.7506 0.0000 52161.6377 -107647.1118 299.7736 -159808.7495 -107278.6763 300.2009 -49.3094 -17.2467 767597.2960 18.6078 18.6878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 PRESSURE: 132040 -287.987 110.668 -191.969 44.8696 -51.5462 -8.67656 -93.6156 16.5504 74.4871 GPRESSURE: 132040 -226.666 64.0894 -149.006 -25.8859 -12.824 99.0152 -38.0932 -15.5545 44.5074 PRESSAVG: 132040 -27.103 77.1868 -31.5085 11.296 2.27962 -21.0941 36.4477 -1.61289 26.1976 GPRESSAVG: 132040 -22.5564 65.8841 -27.2457 11.0488 -0.605736 -10.3048 29.7787 -2.48854 23.4355 TIMING: 132040 CPU: 416.518, 0.00317093/step Wall: 416.518, 0.00317093/step, 0.324104 hours remaining, 236.832031 MB of memory in use. ENERGY: 132040 3972.7320 20580.3909 14864.4664 243.4430 -202527.5600 2840.2933 113.9110 0.0000 52286.3036 -107626.0198 300.4901 -159912.3233 -107258.6331 300.0354 -88.3486 -64.9943 767282.9656 0.4581 0.0911 PRESSURE: 132080 -5.45418 47.1139 89.1914 38.1043 -142.895 5.98406 156.29 12.0662 275.564 GPRESSURE: 132080 -16.4325 103.71 73.0448 42.8877 -51.9206 0.629811 222.81 -38.2344 281.395 PRESSAVG: 132080 -16.9756 -22.3168 -76.4982 -59.8132 73.3554 75.9918 8.60016 105.008 43.1809 GPRESSAVG: 132080 -16.9325 -2.93311 -77.371 -64.2852 73.4152 74.3721 10.4246 89.1448 42.2603 TIMING: 132080 CPU: 416.641, 0.00306648/step Wall: 416.641, 0.00306648/step, 0.313395 hours remaining, 236.832031 MB of memory in use. ENERGY: 132080 4049.2430 20566.6696 14826.7267 238.4212 -202285.6315 2717.7975 109.3078 0.0000 52077.4865 -107699.9792 299.2900 -159777.4658 -107335.3171 299.9758 42.4050 71.0139 768436.3228 33.1869 32.9143 PRESSURE: 132120 -58.2477 15.2469 -115.214 42.1725 -120.681 133.032 -85.7047 91.605 10.3051 GPRESSURE: 132120 4.97212 -75.2226 -23.6323 73.2568 -61.5936 96.8739 -62.6544 67.5278 -22.3344 PRESSAVG: 132120 45.5941 -42.774 14.7208 -32.4815 5.3275 52.1078 60.3873 32.9302 -7.86766 GPRESSAVG: 132120 40.3385 -50.9207 19.2084 -25.3021 9.62284 42.0496 60.9773 40.1919 -5.95571 TIMING: 132120 CPU: 416.765, 0.00309948/step Wall: 416.765, 0.00309948/step, 0.316733 hours remaining, 236.832031 MB of memory in use. ENERGY: 132120 3963.3833 20515.5352 14820.2300 246.0520 -202373.2230 2875.2412 114.6478 0.0000 52116.6363 -107721.4972 299.5150 -159838.1335 -107350.6912 299.3321 -56.2079 -26.3186 767861.8891 14.3513 14.6685 PRESSURE: 132160 -506.124 -164.415 35.2466 -127.703 -316.437 43.6665 41.9591 -33.8263 168.042 GPRESSURE: 132160 -453.409 -182.562 57.6765 -135.82 -278.398 89.2702 -95.2118 83.4172 165.357 PRESSAVG: 132160 -26.9824 -142.311 -38.5535 -109.169 30.2658 31.8631 -26.8201 -34.8189 -23.5017 GPRESSAVG: 132160 -20.4203 -144.934 -35.1762 -100.828 28.1839 29.2057 -41.9723 -21.7899 -28.5068 TIMING: 132160 CPU: 416.889, 0.00309198/step Wall: 416.889, 0.00309198/step, 0.315932 hours remaining, 236.832031 MB of memory in use. ENERGY: 132160 3952.1201 20691.7780 14900.5131 261.6592 -202417.1738 2838.3021 116.3352 0.0000 51974.4830 -107681.9831 298.6981 -159656.4661 -107327.4507 299.6471 -218.1731 -188.8165 768276.8871 -6.7394 -6.9144 PRESSURE: 132200 -151.243 -248.321 80.6209 -241.413 -231.546 186.997 51.6615 118.291 -235.596 GPRESSURE: 132200 -209.952 -173.302 44.6687 -261.441 -135.011 225.52 187.947 22.1806 -186.9 PRESSAVG: 132200 -6.73612 -146.473 90.6487 -124.289 109.857 83.519 91.5733 11.2733 46.379 GPRESSAVG: 132200 -16.8758 -137.942 79.7441 -134.966 109.887 93.1374 107.031 8.8474 57.2324 TIMING: 132200 CPU: 417.013, 0.00310305/step Wall: 417.013, 0.00310306/step, 0.317029 hours remaining, 236.832031 MB of memory in use. ENERGY: 132200 3967.7078 20563.3750 14824.4705 229.9359 -202361.7193 2734.4984 121.1977 0.0000 52306.0303 -107614.5037 300.6035 -159920.5341 -107246.8424 300.0374 -206.1282 -177.2877 767692.9042 49.8334 50.0811 PRESSURE: 132240 178.753 106.09 153.486 118.368 -63.0992 96.994 113.27 21.5755 -409.35 GPRESSURE: 132240 224.556 -84.2295 167.905 131.535 -54.8354 122.382 96.5584 -49.4459 -371.705 PRESSAVG: 132240 -68.8732 -84.4199 133.879 -75.6329 65.8 23.2319 97.6104 -48.3183 53.5004 GPRESSAVG: 132240 -56.9132 -97.9049 134.995 -76.6926 63.0619 10.8259 92.7093 -54.6199 45.9381 TIMING: 132240 CPU: 417.136, 0.00308142/step Wall: 417.136, 0.00308142/step, 0.314784 hours remaining, 236.832031 MB of memory in use. ENERGY: 132240 3922.2532 20517.2788 14848.6773 242.6373 -202247.5419 2728.0652 125.7445 0.0000 52165.9958 -107696.8899 299.7987 -159862.8857 -107326.1970 299.7876 -97.8990 -67.3284 767883.3093 16.8090 17.3622 PRESSURE: 132280 -98.3191 -36.9195 -7.89519 -20.4801 -311.489 118.36 -35.177 83.3213 132.362 GPRESSURE: 132280 -38.9435 -69.9539 -20.3775 56.8578 -277.998 144.652 -88.1707 18.9805 130.06 PRESSAVG: 132280 49.2504 -125.789 14.2294 -108.231 -16.8534 50.5397 -23.1898 -3.98966 -52.5171 GPRESSAVG: 132280 39.5961 -120.281 19.2783 -105.629 -16.4395 62.5472 -30.2959 -4.02893 -42.7345 TIMING: 132280 CPU: 417.26, 0.00309545/step Wall: 417.26, 0.00309545/step, 0.316183 hours remaining, 236.832031 MB of memory in use. ENERGY: 132280 4048.5114 20643.6357 14877.7287 244.0805 -202469.3288 2843.4777 112.6221 0.0000 52068.9583 -107630.3143 299.2410 -159699.2726 -107260.4482 299.4821 -92.4818 -62.2939 769407.6936 -6.7067 -6.5259 LDB: ============= START OF LOAD BALANCING ============== 430.455 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 430.455 LDB: =============== DONE WITH MIGRATION ================ 430.457 PRESSURE: 132320 232.691 36.0373 96.2849 73.2745 562.913 90.3651 77.1461 99.3921 -40.7054 GPRESSURE: 132320 208.748 38.4554 104.993 78.1216 517.901 36.3109 113.556 237.926 91.2663 PRESSAVG: 132320 -37.5065 -18.4367 -3.72735 -6.57859 4.66172 58.4513 -32.1308 49.4088 -2.96023 GPRESSAVG: 132320 -31.9445 -11.4065 -4.69582 -8.08375 2.56244 62.1842 -29.7263 45.3666 -8.00756 TIMING: 132320 CPU: 417.386, 0.00315693/step Wall: 417.386, 0.00315693/step, 0.322428 hours remaining, 237.382812 MB of memory in use. ENERGY: 132320 3982.1027 20574.8989 14801.7746 242.4479 -203050.3800 3263.4380 114.1055 0.0000 52464.0054 -107607.6068 301.5114 -160071.6123 -107224.9760 299.4578 251.6329 272.6384 767502.6804 -11.9350 -12.4632 PRESSURE: 132360 -50.7797 -17.7494 298.686 38.5803 -346.833 -19.6228 319.429 -19.3309 74.4639 GPRESSURE: 132360 -86.1936 10.0193 264.128 152.889 -255.907 -109.844 224.062 55.8908 98.4575 PRESSAVG: 132360 13.4579 6.86909 71.2665 62.0156 98.1697 -30.0202 74.068 -30.359 34.8796 GPRESSAVG: 132360 15.1161 16.5158 61.6872 52.5496 102.363 -42.057 75.6148 -17.1956 28.9934 TIMING: 132360 CPU: 417.511, 0.00311866/step Wall: 417.511, 0.00311866/step, 0.318484 hours remaining, 237.585938 MB of memory in use. ENERGY: 132360 3996.2603 20584.1612 14851.1280 264.7362 -202635.1147 2959.5133 119.7790 0.0000 52247.3040 -107612.2327 300.2660 -159859.5367 -107245.3493 300.1624 -107.7162 -81.2145 768669.8348 48.8357 48.8243 LDB: ============= START OF LOAD BALANCING ============== 430.768 LDB: Largest compute 6998 load 0.030352 is 15.5% of average load 0.195436 LDB: Average compute 0.004372 is 2.2% of average load 0.195436 LDB: TIME 430.771 LOAD: AVG 0.195436 MAX 0.21582 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.586 MB LDB: TIME 430.772 LOAD: AVG 0.195436 MAX 0.21582 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.586 MB LDB: TIME 430.772 LOAD: AVG 0.195436 MAX 0.21582 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.586 MB LDB: ============== END OF LOAD BALANCING =============== 430.774 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 430.778 PRESSURE: 132400 148.906 -82.0688 -155.582 -4.02381 83.94 -38.5108 -130.94 22.1196 -40.5966 GPRESSURE: 132400 211.569 -143.442 -88.4185 42.7592 62.4514 14.0267 -129.649 11.1485 9.89105 PRESSAVG: 132400 29.4313 -45.2252 -39.3123 28.6431 19.287 39.3297 -0.173679 72.9731 -28.3654 GPRESSAVG: 132400 25.8047 -58.6313 -22.4432 43.5391 16.7234 49.8118 -0.263584 57.3926 -21.3386 TIMING: 132400 CPU: 417.646, 0.00337175/step Wall: 417.646, 0.00337175/step, 0.344293 hours remaining, 236.507812 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: 132400 3966.0432 20523.2477 14865.4051 263.4881 -202424.1055 2944.0448 116.4249 0.0000 52077.4293 -107668.0225 299.2897 -159745.4517 -107300.8585 300.0669 64.0831 94.6371 768834.9301 6.7843 7.0632 PRESSURE: 132440 -22.3674 -149.358 171.862 -71.9157 -177.517 203.812 135.4 249.213 -64.6608 GPRESSURE: 132440 -30.0615 -132.489 175.287 -10.2568 -110.084 240.351 58.732 280.41 -33.1294 PRESSAVG: 132440 79.5442 -89.7046 23.193 -13.2725 -84.1452 -30.7878 2.43243 40.0237 -35.1861 GPRESSAVG: 132440 79.6727 -88.4166 20.1029 -22.073 -85.9788 -37.249 8.97135 49.6699 -34.6304 TIMING: 132440 CPU: 417.769, 0.00309259/step Wall: 417.769, 0.0030926/step, 0.315754 hours remaining, 236.578125 MB of memory in use. ENERGY: 132440 4020.2368 20659.8661 14795.1402 245.1332 -202695.2451 2999.8576 119.4596 0.0000 52213.3594 -107642.1922 300.0709 -159855.5516 -107276.2349 299.4644 -88.1817 -57.7583 769053.5655 -13.2624 -13.6455 PRESSURE: 132480 200.653 -212.764 -93.4028 -202.249 215.575 61.5349 -104.058 95.8788 232.463 GPRESSURE: 132480 165.866 -172.697 -2.82711 -173.907 232.493 94.0854 -138.226 61.262 321.642 PRESSAVG: 132480 -104.663 -100.798 60.4266 -60.0231 -55.2068 89.5882 41.4558 120.05 16.088 GPRESSAVG: 132480 -106.179 -101.106 49.8063 -55.3317 -50.2516 82.2364 37.4228 121.434 12.6777 TIMING: 132480 CPU: 417.895, 0.00313051/step Wall: 417.895, 0.00313051/step, 0.31959 hours remaining, 236.578125 MB of memory in use. ENERGY: 132480 3941.3785 20522.1147 14820.6613 267.4879 -202663.6261 3026.7952 119.3848 0.0000 52224.4042 -107741.3995 300.1344 -159965.8038 -107371.7332 299.7909 216.2301 240.0006 768907.9431 -47.9272 -47.9176 PRESSURE: 132520 -30.3019 -34.5783 -374.735 -61.5804 256.6 -7.87303 -303.486 19.5851 75.3442 GPRESSURE: 132520 -54.5315 -16.4861 -357.522 -185.429 339.606 34.4369 -243.661 47.6974 94.1413 PRESSAVG: 132520 -45.8657 -109.978 -93.789 -112.449 72.8427 70.5987 -71.9146 112.576 -32.7845 GPRESSAVG: 132520 -44.1687 -112.686 -95.2287 -108.135 68.009 88.6623 -68.1148 109.237 -30.3066 TIMING: 132520 CPU: 418.018, 0.00308435/step Wall: 418.018, 0.00308435/step, 0.314844 hours remaining, 236.578125 MB of memory in use. ENERGY: 132520 3972.5436 20553.3656 14851.1880 245.5300 -202743.2552 3045.4972 119.8363 0.0000 52240.6112 -107714.6835 300.2275 -159955.2946 -107348.4162 300.0438 100.5473 126.4054 767219.5585 -1.9358 -2.1554 PRESSURE: 132560 -49.8502 -46.3449 -104.816 -122.181 9.02512 315.377 -2.89094 281.13 365.713 GPRESSURE: 132560 43.2031 70.8606 -98.7063 53.1699 20.1582 231.584 -37.3592 237.375 352.814 PRESSAVG: 132560 -159.944 71.6365 -196.602 6.89182 155.149 26.7742 -96.9044 19.2096 -19.4899 GPRESSAVG: 132560 -162.005 62.173 -191.346 9.5262 159.869 13.898 -99.9578 12.6229 -21.3976 TIMING: 132560 CPU: 418.141, 0.00308831/step Wall: 418.141, 0.00308831/step, 0.315213 hours remaining, 236.578125 MB of memory in use. ENERGY: 132560 3994.5542 20422.3385 14940.3483 251.4257 -202702.9967 3198.4936 125.4563 0.0000 52105.0976 -107665.2825 299.4487 -159770.3801 -107308.8675 299.7922 108.2960 138.7251 767767.9874 -8.0951 -7.8446 PRESSURE: 132600 -12.3194 201.342 -55.321 115.42 -209.316 -65.9744 42.4021 -112.217 -19.3653 GPRESSURE: 132600 -99.717 64.6694 -112.199 110.597 -135.616 -138.242 7.22531 73.5419 67.5906 PRESSAVG: 132600 -52.7113 69.0678 -66.6421 -18.1718 -16.1306 80.2414 32.6804 46.4048 62.2826 GPRESSAVG: 132600 -52.2878 72.4523 -67.2398 -22.5778 -13.5019 79.4825 42.1439 60.1245 59.6336 TIMING: 132600 CPU: 418.265, 0.00308819/step Wall: 418.265, 0.00308819/step, 0.315167 hours remaining, 236.578125 MB of memory in use. ENERGY: 132600 3986.9181 20676.4108 14843.2901 233.5913 -202747.6088 3079.8161 121.6222 0.0000 52226.8200 -107579.1402 300.1483 -159805.9602 -107217.5314 299.4978 -80.3334 -55.9141 768489.5599 -2.1865 -2.0520 PRESSURE: 132640 -282.042 -79.818 91.5206 -158.473 327.906 197.315 159.791 157.554 199.206 GPRESSURE: 132640 -115.738 -41.1354 86.4627 8.11814 246.365 207.731 123.952 71.6248 196.736 PRESSAVG: 132640 45.961 -12.8428 -71.3844 -94.5285 -19.6796 46.5181 22.3354 -0.391819 2.3076 GPRESSAVG: 132640 52.8501 -8.93994 -75.8717 -101.374 -32.7254 48.6828 2.11168 -14.9119 7.63575 TIMING: 132640 CPU: 418.388, 0.00307472/step Wall: 418.388, 0.00307472/step, 0.313758 hours remaining, 236.578125 MB of memory in use. ENERGY: 132640 3998.9892 20434.1560 14955.2769 247.4978 -202831.8459 3168.0454 120.2975 0.0000 52364.4093 -107543.1739 300.9390 -159907.5831 -107179.2823 300.3127 81.6901 109.1212 767852.8743 9.5297 9.2535 PRESSURE: 132680 351.602 -105.672 25.3541 -137.092 289.094 -23.0936 52.591 -68.2945 -135.798 GPRESSURE: 132680 344.247 -74.4684 -26.7025 -198.154 330.961 -76.5953 34.7016 -125.642 -93.9474 PRESSAVG: 132680 -105.825 40.1523 -23.5951 -23.0953 90.2892 -45.0093 13.5853 -81.7782 46.8834 GPRESSAVG: 132680 -111.963 39.0606 -7.76658 -8.93789 100.637 -44.974 17.506 -66.018 43.7336 TIMING: 132680 CPU: 418.512, 0.0031052/step Wall: 418.512, 0.0031052/step, 0.316834 hours remaining, 236.578125 MB of memory in use. ENERGY: 132680 3944.9123 20621.0918 14867.3834 238.0292 -202978.0647 3252.8915 120.4798 0.0000 52287.7359 -107645.5407 300.4983 -159933.2767 -107285.0638 300.6664 168.2994 193.7538 767030.5156 10.4491 10.8026 PRESSURE: 132720 339.613 -56.3468 21.458 -89.4761 480.631 115.058 25.3056 1.76853 121.636 GPRESSURE: 132720 390.597 66.6196 43.9474 -91.7177 506.839 93.6759 -13.8088 112.64 123.453 PRESSAVG: 132720 -6.40825 -139.749 -28.837 -173.982 94.0475 58.9246 -13.6833 -17.8537 14.2022 GPRESSAVG: 132720 -8.75333 -136.5 -35.1156 -190.586 101.855 58.9898 -5.43256 -25.5117 7.76301 TIMING: 132720 CPU: 418.636, 0.0031065/step Wall: 418.636, 0.0031065/step, 0.316932 hours remaining, 236.839844 MB of memory in use. ENERGY: 132720 4007.7163 20526.7453 14878.5708 244.9947 -202402.2293 3119.3096 112.3419 0.0000 51920.9328 -107591.6181 298.3903 -159512.5509 -107235.7262 299.8541 313.9600 340.2961 766708.0409 33.9471 33.6214 PRESSURE: 132760 236.956 -170.183 -191.178 -152.438 -9.60138 200.213 -163.612 104.604 260.473 GPRESSURE: 132760 240.584 -116.212 -86.4065 -56.3041 44.7027 219.101 -72.7614 274.394 290.656 PRESSAVG: 132760 -132.011 -25.2881 -113.586 -29.2177 70.702 106.992 -105.352 -6.05118 -3.09111 GPRESSAVG: 132760 -128.084 -13.514 -112.42 -27.8588 65.5929 108.014 -101.099 -2.03564 0.48344 TIMING: 132760 CPU: 418.76, 0.00308564/step Wall: 418.76, 0.00308564/step, 0.314769 hours remaining, 236.839844 MB of memory in use. ENERGY: 132760 3999.5568 20615.9657 14902.2097 263.9950 -202932.9809 3081.2295 121.2283 0.0000 52373.5261 -107575.2698 300.9914 -159948.7960 -107211.7541 299.6912 162.6091 191.9809 766366.7937 -21.4666 -20.6693 PRESSURE: 132800 -74.4282 -1.34254 39.8326 29.3014 -245.362 -8.59354 105.133 -3.04726 -93.9389 GPRESSURE: 132800 -92.9568 -38.3914 -34.679 -68.9574 -166.359 -75.0003 87.7985 -46.5624 -54.7972 PRESSAVG: 132800 -50.7354 -31.3688 -1.97948 -4.10045 18.8666 54.8376 55.9971 5.25667 -52.4903 GPRESSAVG: 132800 -50.8253 -38.5685 -1.47348 -7.91634 12.4438 54.6213 45.8254 1.57947 -46.0723 TIMING: 132800 CPU: 418.883, 0.00308345/step Wall: 418.883, 0.00308345/step, 0.314512 hours remaining, 236.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132800 4039.6606 20634.5803 14849.5598 254.8037 -202712.7838 2998.9227 120.0116 0.0000 52246.9906 -107568.2545 300.2642 -159815.2451 -107210.7040 300.8663 -137.9096 -104.7044 766706.9200 -28.1197 -28.1513 PRESSURE: 132840 6.98821 -139.545 11.9592 -108.617 -2.77317 -246.088 69.1903 -166.801 96.2365 GPRESSURE: 132840 -40.8501 -119.709 70.3578 -90.369 60.1465 -265.857 229.487 -23.2959 147.204 PRESSAVG: 132840 -4.99187 -41.9146 -66.5643 -12.1568 79.7507 -35.2903 -9.63198 15.7351 7.65336 GPRESSAVG: 132840 -5.93957 -47.2061 -67.7774 -7.59263 83.4264 -39.0365 -14.6016 14.1421 5.08505 TIMING: 132840 CPU: 419.007, 0.00309322/step Wall: 419.007, 0.00309322/step, 0.315474 hours remaining, 237.082031 MB of memory in use. ENERGY: 132840 4017.7932 20637.1098 14794.6174 235.4142 -202921.3950 3298.2642 118.2051 0.0000 52215.6826 -107604.3086 300.0842 -159819.9912 -107237.2834 300.6025 33.4838 55.5002 766685.4293 27.4707 27.5240 PRESSURE: 132880 7.74575 -114.241 155.854 -100.154 169.962 -247.144 197.787 -148.544 -366.543 GPRESSURE: 132880 80.4128 -61.7691 33.9251 -181.777 161.417 -287.056 47.6395 -89.5922 -339.653 PRESSAVG: 132880 72.0094 -46.8836 -60.5451 -21.1455 -33.6686 -82.8452 -10.8575 1.12173 -4.22771 GPRESSAVG: 132880 72.5595 -37.1836 -56.0054 -23.1997 -36.0254 -71.7376 -0.289066 -5.973 -2.38039 TIMING: 132880 CPU: 419.13, 0.0030874/step Wall: 419.13, 0.0030874/step, 0.314847 hours remaining, 237.121094 MB of memory in use. ENERGY: 132880 3954.1633 20446.8970 14816.3190 245.8078 -202676.6787 3190.8892 111.2937 0.0000 52210.8819 -107700.4267 300.0567 -159911.3086 -107320.7181 300.1151 -62.9449 -32.6078 767571.3384 11.3710 11.3846 PRESSURE: 132920 -70.046 62.6804 -240.146 55.0217 197.265 21.5453 -189.126 144.089 -32.0518 GPRESSURE: 132920 -28.9574 94.4066 -250.388 135.413 154.593 -19.1573 -130.826 24.1606 58.9095 PRESSAVG: 132920 -21.397 90.0664 -114.902 89.5365 -0.510134 -41.9769 -61.1709 75.8144 5.32643 GPRESSAVG: 132920 -13.9438 82.5363 -123.202 91.9027 0.207997 -54.7164 -61.3969 77.4779 -3.65178 TIMING: 132920 CPU: 419.254, 0.00309821/step Wall: 419.254, 0.00309821/step, 0.315914 hours remaining, 237.121094 MB of memory in use. ENERGY: 132920 4014.1792 20521.8420 14900.8429 241.2791 -203065.4155 3360.6757 109.7980 0.0000 52087.7248 -107829.0738 299.3489 -159916.7986 -107461.5324 299.8263 31.7225 61.5152 767824.2027 -5.5269 -5.7959 PRESSURE: 132960 16.8004 12.0035 244.547 0.828396 -24.0953 -102.587 291.034 -14.4872 51.9121 GPRESSURE: 132960 -49.0271 62.4498 324.569 24.4233 90.6053 -104.403 236.536 -13.8729 76.1211 PRESSAVG: 132960 -9.33958 -34.4634 -55.2794 -45.9371 -31.9811 -42.8052 -10.4752 53.713 -16.6983 GPRESSAVG: 132960 -24.664 -24.9422 -49.5588 -39.3844 -30.0985 -38.8083 -6.71865 56.465 -3.86567 TIMING: 132960 CPU: 419.378, 0.00309548/step Wall: 419.378, 0.00309548/step, 0.315601 hours remaining, 237.082031 MB of memory in use. ENERGY: 132960 3914.3038 20690.5101 14829.5588 246.4397 -202969.7591 3242.5176 121.5312 0.0000 52141.3178 -107783.5799 299.6569 -159924.8978 -107417.7645 299.9434 14.8724 39.2331 767400.4353 -19.3397 -19.5427 WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES PRESSURE: 133000 113.852 18.4547 -131.993 47.4398 -183.543 -62.8073 -71.2351 -59.6876 -102.8 GPRESSURE: 133000 89.5102 81.3054 -195.408 94.2272 -170.583 -39.355 -7.85142 16.8993 -12.3387 PRESSAVG: 133000 -40.1206 15.8747 101.41 23.7427 44.0277 -145.109 162.31 -95.9428 13.7004 GPRESSAVG: 133000 -29.1887 -2.27613 100.986 27.1177 40.849 -146.865 155.866 -87.4849 5.41395 TIMING: 133000 CPU: 419.561, 0.00456413/step Wall: 419.561, 0.00456413/step, 0.465287 hours remaining, 237.082031 MB of memory in use. ENERGY: 133000 3950.2374 20597.8816 14770.8599 247.5828 -202862.9713 3077.7001 124.7070 0.0000 52324.8181 -107769.1843 300.7114 -160094.0024 -107408.1412 300.7030 -57.4969 -31.1370 767894.3501 5.8692 5.6914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 PRESSURE: 133040 253.45 -153.866 184.801 -109.859 -39.849 -74.8916 261.288 -80.5666 92.149 GPRESSURE: 133040 197.457 -61.394 208.613 -182.512 24.3487 -83.8675 105.643 -50.7299 155.88 PRESSAVG: 133040 -43.412 17.7663 -56.5074 56.6682 -2.42697 -109.238 13.0235 -108.286 -58.3588 GPRESSAVG: 133040 -55.6735 33.8325 -54.1273 51.1033 4.18248 -106.142 11.2473 -114.49 -51.9046 TIMING: 133040 CPU: 419.686, 0.00313237/step Wall: 419.686, 0.00313237/step, 0.319293 hours remaining, 237.082031 MB of memory in use. ENERGY: 133040 4008.0431 20694.2031 14749.6391 241.9753 -203086.2300 3243.7907 128.0621 0.0000 52248.1771 -107772.3395 300.2710 -160020.5167 -107413.8070 301.2440 101.9168 125.8952 767079.3915 -34.7326 -34.4652 PRESSURE: 133080 -141.31 -76.4466 -202.205 -6.34904 287.986 131.191 -113.341 103.737 -7.3901 GPRESSURE: 133080 13.8236 -30.6028 -193.664 -11.2088 247.47 60.1801 -61.987 119.067 -39.126 PRESSAVG: 133080 30.3354 -108.534 -97.3213 -48.1273 64.2883 -33.2561 -13.8283 -53.7971 109.6 GPRESSAVG: 133080 46.3971 -120.692 -106.398 -38.8182 59.5496 -29.2064 -10.2535 -61.1293 96.8398 TIMING: 133080 CPU: 419.809, 0.00308546/step Wall: 419.809, 0.00308546/step, 0.314477 hours remaining, 237.187500 MB of memory in use. ENERGY: 133080 3905.7936 20492.3068 14860.5316 267.9762 -203042.3711 3248.4013 114.2253 0.0000 52349.9550 -107803.1812 300.8559 -160153.1362 -107431.4817 300.2131 46.4286 74.0559 766359.7319 68.0747 67.5955 PRESSURE: 133120 275.987 31.8354 60.293 75.495 282.418 -42.1654 49.5788 -41.623 55.8085 GPRESSURE: 133120 203.307 -15.208 37.3444 24.9632 383.798 -44.0899 2.95191 32.7445 121.942 PRESSAVG: 133120 -99.4537 -53.4596 -118.126 8.114 92.8606 20.4495 -83.9159 6.05752 -74.7946 GPRESSAVG: 133120 -107.102 -52.5427 -112.5 -3.72654 91.5748 16.4948 -80.1781 13.6074 -62.9161 TIMING: 133120 CPU: 419.933, 0.00308664/step Wall: 419.933, 0.00308663/step, 0.314562 hours remaining, 237.187500 MB of memory in use. ENERGY: 133120 3955.6554 20623.0525 14811.1333 249.0501 -202829.7446 3173.6627 117.4246 0.0000 52108.0788 -107791.6872 299.4658 -159899.7660 -107427.3049 299.2979 204.7377 236.3489 767478.1672 -27.1292 -26.1479 PRESSURE: 133160 -104.351 24.4838 -305.169 3.67781 69.0991 42.5067 -335.411 28.5934 330.697 GPRESSURE: 133160 5.86518 9.92878 -239.089 -12.3924 35.3722 32.9547 -399.234 -82.3806 328.082 PRESSAVG: 133160 -208.783 -31.6292 -108.555 -18.0462 38.7614 -128.956 -135.948 -140.326 -51.1464 GPRESSAVG: 133160 -209.752 -29.0797 -104.47 -8.20359 44.1557 -127.958 -145.245 -137.406 -57.2802 TIMING: 133160 CPU: 420.056, 0.00308295/step Wall: 420.056, 0.00308295/step, 0.314153 hours remaining, 237.187500 MB of memory in use. ENERGY: 133160 3987.0460 20565.5611 14816.1400 259.0494 -202522.6612 2899.9814 130.3866 0.0000 52171.9268 -107692.5699 299.8328 -159864.4967 -107331.4316 299.5006 98.4818 123.1065 767106.3707 -73.7227 -74.2923 PRESSURE: 133200 -339.037 93.9696 61.7601 41.0491 -739.573 117.391 36.5633 83.618 82.4182 GPRESSURE: 133200 -343.448 153.373 12.6376 -67.1631 -695.306 81.8658 16.3319 28.9053 113.123 PRESSAVG: 133200 10.0126 30.6387 -92.563 -11.8132 115.521 55.2268 -132.262 42.9595 32.599 GPRESSAVG: 133200 11.546 31.8292 -92.4755 -28.2129 113.565 56.3729 -133.617 43.6337 35.6377 TIMING: 133200 CPU: 420.18, 0.00309733/step Wall: 420.18, 0.00309734/step, 0.315584 hours remaining, 237.187500 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: 133200 4044.7003 20608.0291 14866.5124 254.0600 -202834.0127 2894.1268 120.2130 0.0000 52293.8439 -107752.5272 300.5334 -160046.3712 -107381.4997 299.7041 -332.0640 -308.5439 767783.4832 52.7108 53.5829 PRESSURE: 133240 -221.947 -54.4807 -262.23 -125.59 84.3794 -48.8385 -264.988 -66.3675 -4.77833 GPRESSURE: 133240 -146.915 -9.17647 -151.338 -133.997 82.4317 -74.9822 -265.655 -45.3094 0.284989 PRESSAVG: 133240 -42.6468 -3.0615 -55.2512 -68.3698 18.8507 -20.3524 -68.862 -50.9222 44.3828 GPRESSAVG: 133240 -47.6023 -0.0575528 -60.5656 -56.1878 23.0795 -30.8575 -61.5674 -51.0629 44.5572 TIMING: 133240 CPU: 420.303, 0.00308282/step Wall: 420.303, 0.00308282/step, 0.314071 hours remaining, 237.242188 MB of memory in use. ENERGY: 133240 4005.6171 20539.0325 14846.9364 248.0949 -202069.1095 2614.2055 129.4140 0.0000 51979.1003 -107706.7087 298.7246 -159685.8090 -107327.9837 300.0973 -47.4488 -21.3995 768278.0186 6.8623 6.6781 PRESSURE: 133280 -23.5955 -307.502 113.273 -375.895 -154.052 42.0218 66.1155 127.823 164.922 GPRESSURE: 133280 68.413 -287.352 125.57 -385.5 -125.609 162.144 -8.75362 -4.72347 145.77 PRESSAVG: 133280 -68.7205 -22.786 87.1255 -95.1873 64.4592 44.2775 73.0307 71.8982 -26.509 GPRESSAVG: 133280 -64.4699 -27.6143 94.915 -105.111 59.3724 58.1453 58.4409 65.6019 -24.7995 TIMING: 133280 CPU: 420.427, 0.00308435/step Wall: 420.427, 0.00308435/step, 0.314193 hours remaining, 237.242188 MB of memory in use. ENERGY: 133280 3971.1495 20472.5348 14837.6696 236.1074 -202591.3050 3185.6980 125.1508 0.0000 52175.7882 -107587.2067 299.8550 -159762.9948 -107222.4522 299.5562 -4.2418 29.5249 767766.8028 -10.2568 -9.9657 PRESSURE: 133320 508.989 -179.668 -0.078088 -199.409 -24.8134 177.987 -30.2003 215.823 16.0094 GPRESSURE: 133320 454.148 -127.845 31.5463 -177.771 87.2704 172.419 -73.6664 157.424 18.0803 PRESSAVG: 133320 -78.2441 -35.8646 -6.67999 -83.6396 18.9875 -71.8452 -48.3211 -6.69747 -47.6216 GPRESSAVG: 133320 -79.4927 -31.1489 -9.35399 -69.0865 24.3887 -78.9357 -36.874 -2.30304 -52.8666 TIMING: 133320 CPU: 420.551, 0.0031122/step Wall: 420.551, 0.0031122/step, 0.316994 hours remaining, 237.250000 MB of memory in use. ENERGY: 133320 4001.4225 20709.0219 14841.5091 234.9771 -202940.5728 3115.5024 122.9601 0.0000 52306.5603 -107608.6195 300.6065 -159915.1798 -107247.1796 300.8822 166.7283 186.4996 766278.8434 -35.6261 -35.9902 PRESSURE: 133360 -154.971 -19.1946 224.56 34.6725 265.155 -178.071 162.096 -181.901 84.0937 GPRESSURE: 133360 -120.399 -84.3754 231.846 35.9637 272.508 -98.3812 138.884 -256.42 130.269 PRESSAVG: 133360 -14.5485 -22.1424 4.85135 -0.343998 -65.148 -24.7248 -38.1753 -5.09165 3.43197 GPRESSAVG: 133360 -14.3226 -32.4377 -10.1523 -4.67724 -70.2952 -25.4563 -35.1995 -3.98638 9.11357 TIMING: 133360 CPU: 420.675, 0.0030851/step Wall: 420.675, 0.0030851/step, 0.314201 hours remaining, 237.250000 MB of memory in use. ENERGY: 133360 3968.1442 20720.0322 14831.1234 237.0988 -202859.7775 3052.4467 118.1086 0.0000 52280.9460 -107651.8777 300.4593 -159932.8236 -107288.0076 301.0508 64.7592 94.1261 767451.0043 -25.4215 -25.1681 PRESSURE: 133400 135.606 213.056 58.2397 257.92 137.427 187.719 -19.2401 115.217 22.3073 GPRESSURE: 133400 141.639 92.4536 113.582 253.485 256.723 132.203 -123.517 0.0412194 -31.152 PRESSAVG: 133400 -17.4237 3.55833 136.599 57.6226 99.444 -5.26236 56.2579 -31.8175 23.8257 GPRESSAVG: 133400 -17.1789 6.82417 150.539 54.132 104.34 -7.70627 54.826 -32.7846 19.2633 TIMING: 133400 CPU: 420.798, 0.0030826/step Wall: 420.798, 0.0030826/step, 0.313911 hours remaining, 237.242188 MB of memory in use. ENERGY: 133400 3957.6858 20635.1289 14881.8654 233.9332 -203039.9462 3276.0282 111.6528 0.0000 52221.2395 -107722.4125 300.1162 -159943.6520 -107359.4515 300.5393 98.4468 122.4034 766707.7522 35.2820 35.4748 PRESSURE: 133440 8.33201 64.4996 163.181 50.5246 -210.649 -14.2282 148.532 -140.169 -96.1373 GPRESSURE: 133440 90.022 103.814 139.951 21.9053 -205.181 86.4707 284.55 -163.583 -92.41 PRESSAVG: 133440 -30.8161 -9.09262 93.2468 10.1255 35.2131 7.99329 44.6483 -98.9454 -4.19152 GPRESSAVG: 133440 -33.1711 -3.8335 85.169 13.0436 35.5234 13.3325 36.7097 -99.7697 -4.47494 TIMING: 133440 CPU: 420.921, 0.00308183/step Wall: 420.921, 0.00308182/step, 0.313798 hours remaining, 237.242188 MB of memory in use. ENERGY: 133440 4010.1978 20695.4592 14826.8733 244.5443 -202393.1422 2800.1872 115.1131 0.0000 52067.5565 -107633.2107 299.2330 -159700.7672 -107274.0556 300.4577 -99.4848 -69.1897 767562.7482 0.0685 -0.7075 PRESSURE: 133480 163.908 -20.5845 30.3351 -55.318 -94.253 -36.9992 24.2708 -162.152 14.8124 GPRESSURE: 133480 170.843 13.2825 42.5665 -45.1779 -21.0598 -127.746 -44.8694 -102.997 2.9969 PRESSAVG: 133480 -21.8101 11.3962 88.3253 -19.4465 76.2253 159.744 87.2617 19.5971 -30.6512 GPRESSAVG: 133480 -19.7631 3.32392 97.5218 -16.4723 74.3355 161.385 91.9066 20.1884 -28.6409 TIMING: 133480 CPU: 421.045, 0.00310497/step Wall: 421.045, 0.00310498/step, 0.316121 hours remaining, 237.242188 MB of memory in use. ENERGY: 133480 4007.8995 20599.6266 14817.6793 244.9943 -202419.2167 2964.5388 115.7879 0.0000 52079.1972 -107589.4931 299.2999 -159668.6903 -107228.9259 300.0625 28.1557 50.9268 766995.6971 7.9213 8.6438 PRESSURE: 133520 -534.919 -350.392 250.961 -354.522 107.683 68.2411 181.498 27.6667 -173.473 GPRESSURE: 133520 -429.436 -333.768 268.415 -295.852 87.9299 161.197 140.332 43.6251 -154.926 PRESSAVG: 133520 -134.795 -87.6306 58.6287 -110.142 157.213 96.6266 25.799 22.6631 65.1384 GPRESSAVG: 133520 -133.004 -83.3312 49.7159 -118.724 155.957 93.6672 20.0792 11.7679 63.2493 TIMING: 133520 CPU: 421.17, 0.00311329/step Wall: 421.17, 0.00311328/step, 0.316932 hours remaining, 237.242188 MB of memory in use. ENERGY: 133520 4010.0601 20504.5242 14800.2895 241.1457 -202575.0540 2914.9363 121.3425 0.0000 52318.5452 -107664.2104 300.6754 -159982.7556 -107302.7993 299.9063 -200.2363 -165.4771 767847.3336 29.1856 28.7342 PRESSURE: 133560 -104.086 150.409 114.936 139.827 -318.475 98.8784 42.0497 71.7507 -97.4859 GPRESSURE: 133560 -143.427 55.2891 190.832 129.864 -163.618 84.8044 57.2295 41.5893 -137.965 PRESSAVG: 133560 -76.6043 -41.5179 109.676 -45.6461 6.94869 -1.22775 29.6781 -38.9015 8.28762 GPRESSAVG: 133560 -74.4799 -39.6155 117.362 -46.0714 7.78131 0.229895 38.6719 -28.9772 5.28021 TIMING: 133560 CPU: 421.292, 0.00306158/step Wall: 421.292, 0.00306158/step, 0.311635 hours remaining, 237.242188 MB of memory in use. ENERGY: 133560 3929.6317 20420.8847 14858.6204 254.0963 -202328.3463 2768.5749 113.0338 0.0000 52410.1977 -107573.3069 301.2021 -159983.5047 -107200.7736 299.8632 -173.3489 -148.3364 768355.2892 -20.4560 -20.4728 PRESSURE: 133600 -332.72 44.8751 41.5024 12.8333 207.853 -68.3977 -9.84259 -16.0361 -49.0129 GPRESSURE: 133600 -278.573 33.6286 33.029 19.5009 108.972 -86.7738 5.95972 52.0773 68.2107 PRESSAVG: 133600 -70.642 17.7071 -9.17406 -0.938061 141.675 53.8975 -69.9804 61.9502 -24.8735 GPRESSAVG: 133600 -72.1325 18.3033 -12.5802 -2.53471 134.993 47.2263 -74.1465 63.0781 -17.7853 TIMING: 133600 CPU: 421.416, 0.00308253/step Wall: 421.416, 0.00308253/step, 0.313733 hours remaining, 237.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 133600 4018.7798 20560.3247 14890.3598 243.0932 -202680.8025 2953.2050 116.7144 0.0000 52224.4944 -107673.8312 300.1349 -159898.3256 -107317.1711 299.8181 -57.9599 -33.7968 767012.0236 15.3866 15.0251 PRESSURE: 133640 24.3891 -51.8055 141.365 -40.6025 -341.332 -55.6989 93.3737 -23.7627 29.3384 GPRESSURE: 133640 25.6544 -15.267 87.8587 -115.589 -200.172 21.4071 -14.4871 -50.172 -17.4977 PRESSAVG: 133640 -97.0637 -121.703 103.809 -131.944 44.2741 23.9469 52.9656 90.6971 4.83984 GPRESSAVG: 133640 -96.0832 -121.23 102.164 -136.218 47.2478 37.0415 50.3995 83.8013 2.12919 TIMING: 133640 CPU: 421.539, 0.0030827/step Wall: 421.539, 0.0030827/step, 0.313716 hours remaining, 237.242188 MB of memory in use. ENERGY: 133640 3950.4303 20648.8742 14858.8141 245.7483 -202780.7204 3067.2514 119.3013 0.0000 52215.7470 -107674.5537 300.0846 -159890.3007 -107307.0641 300.3083 -95.8682 -64.0052 766222.1748 -15.9832 -15.5687 PRESSURE: 133680 -101.908 -43.3712 -14.1638 -9.30948 -220.967 4.0257 9.50724 -19.9136 57.1728 GPRESSURE: 133680 -11.839 -66.3099 -24.2513 35.6854 -216.227 -6.12747 127.108 35.334 36.5485 PRESSAVG: 133680 23.6743 -45.5436 18.8358 -22.6692 64.3921 7.92778 -7.71615 10.5007 40.0274 GPRESSAVG: 133680 23.4897 -48.6673 16.6856 -18.0552 70.0798 4.14622 2.71618 13.9079 33.6189 TIMING: 133680 CPU: 421.663, 0.00309967/step Wall: 421.663, 0.00309967/step, 0.315409 hours remaining, 237.242188 MB of memory in use. ENERGY: 133680 4008.7903 20524.8756 14887.2544 243.4434 -202733.5808 3025.5156 121.3967 0.0000 52170.0675 -107752.2373 299.8221 -159922.3048 -107392.8782 299.7041 -88.5676 -63.8391 766835.9097 42.6979 42.3962 PRESSURE: 133720 -363.027 -158.657 -192.33 -108.029 -114.68 104.861 -148.229 -17.8819 234.05 GPRESSURE: 133720 -248.678 -144.283 -276.168 -27.2785 -120.317 164.714 -52.398 79.1296 212.843 PRESSAVG: 133720 78.6083 -57.0731 -86.7845 -16.994 -62.3531 130.423 -36.5851 61.0194 -23.8939 GPRESSAVG: 133720 78.3816 -61.1806 -84.0205 -10.235 -69.0232 126.833 -44.5656 57.164 -18.0163 TIMING: 133720 CPU: 421.786, 0.00307934/step Wall: 421.786, 0.00307934/step, 0.313306 hours remaining, 237.242188 MB of memory in use. ENERGY: 133720 3956.5231 20522.4871 14855.8843 250.8694 -202543.4377 2857.4459 124.8074 0.0000 52260.0485 -107715.3720 300.3392 -159975.4205 -107338.9259 300.0698 -81.2189 -52.0507 766896.1703 -2.5462 -2.8860 PRESSURE: 133760 247.882 49.5738 -158.075 100.746 -142.137 27.3431 -177.086 -132.607 -4.48614 GPRESSURE: 133760 176.135 -102.311 -104.399 193.473 -73.6523 -86.9676 -215.964 -190.152 90.0185 PRESSAVG: 133760 31.875 -128.372 25.7542 -77.9107 -83.7873 146.019 32.3427 1.49346 -4.17903 GPRESSAVG: 133760 26.2132 -121.451 20.148 -79.0335 -75.0674 136.853 37.741 4.5393 -6.10676 TIMING: 133760 CPU: 421.911, 0.0031113/step Wall: 421.911, 0.0031113/step, 0.316523 hours remaining, 237.242188 MB of memory in use. ENERGY: 133760 3996.4972 20479.6609 14892.3512 237.1150 -202449.4039 2932.6628 120.2024 0.0000 52007.8925 -107783.0220 298.8901 -159790.9145 -107411.9491 298.7397 33.7531 64.1671 766233.9200 -18.6971 -18.3203 PRESSURE: 133800 118.187 -117.244 1.47987 -54.9835 -202.525 116.451 -4.38557 -6.91303 -5.14829 GPRESSURE: 133800 99.3911 -51.1481 47.2497 50.7894 -146.17 185.857 27.3286 43.9018 35.4177 PRESSAVG: 133800 7.55642 -2.53637 73.6531 56.8303 -131.394 132.167 69.8185 -24.0876 -46.0886 GPRESSAVG: 133800 7.12354 -3.58241 78.7731 55.056 -133.223 136.261 78.203 -13.0051 -45.1893 TIMING: 133800 CPU: 422.034, 0.00308689/step Wall: 422.034, 0.00308689/step, 0.314005 hours remaining, 237.242188 MB of memory in use. ENERGY: 133800 4021.7196 20530.4241 14915.7724 259.1565 -202717.1075 2973.6067 117.1857 0.0000 52097.8388 -107801.4037 299.4070 -159899.2424 -107440.4337 298.7481 -29.8284 -3.7870 766395.9386 -56.6421 -57.0961 PRESSURE: 133840 -26.8128 147.399 -60.6443 194.006 150.473 -196.104 -82.2557 -158.661 -156.376 GPRESSURE: 133840 -28.6647 83.1951 1.73443 96.7775 184.526 -259.941 63.3418 -189.399 -106.134 PRESSAVG: 133840 44.8894 -74.8505 -10.8325 -17.6751 -4.19196 29.5237 -22.0682 -17.2743 -37.3356 GPRESSAVG: 133840 50.614 -69.3452 -6.31866 -20.8726 -10.2231 34.4409 -38.304 -32.5402 -36.0935 TIMING: 133840 CPU: 422.158, 0.00310328/step Wall: 422.158, 0.00310328/step, 0.315638 hours remaining, 237.242188 MB of memory in use. ENERGY: 133840 3948.9062 20433.5905 14904.9933 239.4885 -202696.9661 2969.9264 120.1702 0.0000 52335.9973 -107743.8937 300.7757 -160079.8910 -107373.8269 299.7222 -10.9052 16.5759 766587.7403 1.1206 1.4325 PRESSURE: 133880 -40.4517 1.02061 126.575 -38.9502 -426.765 -106.315 138.96 9.65333 -137.338 GPRESSURE: 133880 -8.98997 17.2172 105.003 -1.67488 -388.028 -20.1145 165.676 -85.3769 -141.013 PRESSAVG: 133880 12.6217 -87.7694 29.191 -85.3584 -19.9495 -37.6174 28.5026 53.8731 27.361 GPRESSAVG: 133880 7.39035 -84.5605 28.9039 -89.561 -15.5018 -33.7164 32.1513 61.0327 28.0612 TIMING: 133880 CPU: 422.282, 0.00309358/step Wall: 422.282, 0.00309358/step, 0.314617 hours remaining, 237.242188 MB of memory in use. ENERGY: 133880 3998.3742 20671.5157 14846.1982 262.2725 -203117.8967 3257.2207 113.3204 0.0000 52252.4305 -107716.5645 300.2954 -159968.9950 -107350.1397 300.2161 -201.5182 -179.3437 767735.6829 6.6777 6.6499 PRESSURE: 133920 -163.791 -113.472 144.053 -205.788 -183.095 -11.8534 191.44 141.071 -327.809 GPRESSURE: 133920 -143.133 -210.259 101.125 -148.141 -150.525 33.4276 148.804 -6.28195 -281.195 PRESSAVG: 133920 130.93 -40.1204 54.5497 -110.116 -17.6616 -68.0246 79.7049 74.5438 -67.8751 GPRESSAVG: 133920 133.334 -51.9577 48.7381 -103.584 -15.9171 -70.4389 75.3705 74.8809 -71.8029 TIMING: 133920 CPU: 422.405, 0.00308318/step Wall: 422.405, 0.00308318/step, 0.313525 hours remaining, 237.242188 MB of memory in use. ENERGY: 133920 4047.2295 20520.7346 14832.5053 241.5676 -202948.6593 3186.8269 125.2129 0.0000 52240.5278 -107754.0547 300.2270 -159994.5825 -107391.7367 300.7237 -224.8983 -191.6176 766854.4442 15.1310 15.2047 PRESSURE: 133960 389.941 103.221 -257.79 41.7102 178.774 4.26732 -212.42 58.2162 472.987 GPRESSURE: 133960 439.96 215.327 -214.406 -15.1265 195.898 56.1458 -124.29 173.476 470.556 PRESSAVG: 133960 49.998 17.4419 -58.1695 -62.3206 -76.488 -42.4053 -19.2353 68.1612 31.9189 GPRESSAVG: 133960 53.3231 26.5641 -48.7004 -61.9341 -76.317 -35.4831 -16.739 61.0232 27.4252 TIMING: 133960 CPU: 422.53, 0.0031157/step Wall: 422.53, 0.0031157/step, 0.316797 hours remaining, 237.242188 MB of memory in use. ENERGY: 133960 3920.3296 20712.5027 14831.5680 229.8917 -202995.6795 3317.8619 130.1682 0.0000 52041.7690 -107811.5884 299.0848 -159853.3573 -107450.1494 300.3308 347.2340 368.8046 766335.6583 1.8096 1.4771 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: 134000 206.133 -139.014 -7.62611 -155.782 -39.0956 -39.6079 21.5502 -67.1131 -423.191 GPRESSURE: 134000 164.453 -53.7731 -28.0374 -231.39 -37.827 -115.571 -39.5382 -59.6884 -282.783 PRESSAVG: 134000 87.3841 4.0409 4.19553 -35.0086 -1.22384 -61.9568 45.8412 -54.482 33.3008 GPRESSAVG: 134000 88.1067 3.93471 1.04287 -33.398 -2.31827 -75.0876 45.5029 -40.7139 35.4736 TIMING: 134000 CPU: 422.675, 0.00363189/step Wall: 422.675, 0.00363189/step, 0.369242 hours remaining, 237.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134000 4019.1119 20415.4551 14843.3446 252.1225 -203037.2197 3318.6923 119.2945 0.0000 52259.6669 -107809.5318 300.3370 -160069.1986 -107444.7649 300.1865 -85.3844 -52.0522 766743.4834 39.8203 40.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 PRESSURE: 134040 -95.2539 -250.601 -100.115 -217.814 350.98 180.739 -125.961 74.6624 -79.7849 GPRESSURE: 134040 -50.8891 -255.187 -46.6302 -126.625 389.666 161.403 -6.22066 63.0453 -82.8562 PRESSAVG: 134040 47.931 -181.935 3.96725 -164.038 -103.359 27.3127 12.8419 -45.3932 -2.75704 GPRESSAVG: 134040 47.4823 -184.531 -4.71098 -168.579 -103.796 25.8031 19.4355 -54.8038 -1.54073 TIMING: 134040 CPU: 422.802, 0.00316051/step Wall: 422.802, 0.00316051/step, 0.321284 hours remaining, 237.242188 MB of memory in use. ENERGY: 134040 3944.0180 20554.8864 14879.4584 236.3382 -202493.2694 2912.7566 112.2431 0.0000 52030.1715 -107823.3973 299.0181 -159853.5688 -107462.1677 299.4434 58.6471 85.3069 767937.4487 -19.3950 -19.2849 PRESSURE: 134080 161.308 -272.887 69.532 -229.99 15.7561 175.812 -11.6396 130.233 283.251 GPRESSURE: 134080 223.913 -209.521 133.413 -322.759 19.2014 187.883 -41.5463 -39.3373 319.952 PRESSAVG: 134080 73.398 -118.047 104.09 -79.8964 -32.9914 118.376 49.9762 36.8979 -59.6051 GPRESSAVG: 134080 75.0627 -125.144 107.774 -69.0363 -32.7601 125.553 51.5487 42.8082 -63.569 TIMING: 134080 CPU: 422.926, 0.00311394/step Wall: 422.926, 0.00311394/step, 0.316514 hours remaining, 237.242188 MB of memory in use. ENERGY: 134080 4006.3153 20428.4169 14863.9206 233.7937 -202517.1781 2933.2500 111.3408 0.0000 52070.1296 -107870.0111 299.2478 -159940.1408 -107508.7251 299.1517 153.4381 187.6888 766920.8503 -6.3995 -7.0888 PRESSURE: 134120 -1.51168 -142.574 191.466 -127.726 204.297 -105.22 115.472 -111.262 245.668 GPRESSURE: 134120 -57.0376 -175.067 209.941 -138.199 283.176 -161.2 123.202 -17.388 299.435 PRESSAVG: 134120 -21.2542 -65.265 98.0014 -29.6451 97.4541 33.1156 12.614 10.8233 99.0709 GPRESSAVG: 134120 -27.6525 -68.3693 94.4308 -38.2716 96.5656 23.6127 8.55854 5.08056 104.084 TIMING: 134120 CPU: 423.05, 0.0030821/step Wall: 423.05, 0.0030821/step, 0.313244 hours remaining, 237.242188 MB of memory in use. ENERGY: 134120 3930.2188 20524.3429 14844.1786 248.2239 -202747.3786 3047.1677 109.6971 0.0000 52237.1550 -107806.3945 300.2076 -160043.5495 -107442.4067 300.2127 149.4842 175.1909 766094.6032 58.4236 57.6657 PRESSURE: 134160 -393.006 20.1299 88.5428 -34.2179 -31.9605 83.2881 66.374 34.8139 -205.654 GPRESSURE: 134160 -310.214 22.6627 39.7326 84.5462 -18.2251 127.831 53.8978 14.3099 -235.013 PRESSAVG: 134160 -101.655 -72.7404 19.8414 -98.7412 16.9552 -6.93924 -30.8415 -16.4271 -55.9826 GPRESSAVG: 134160 -97.5132 -62.4594 18.5483 -93.2116 18.0357 0.772262 -23.4657 -9.78811 -59.4451 TIMING: 134160 CPU: 423.173, 0.00309537/step Wall: 423.173, 0.00309538/step, 0.314559 hours remaining, 237.242188 MB of memory in use. ENERGY: 134160 3938.7980 20619.9470 14923.9830 241.4867 -202071.4279 2331.0221 116.6019 0.0000 51948.1587 -107951.4305 298.5468 -159899.5892 -107589.0784 299.2221 -210.2066 -187.8174 768049.1132 -46.8942 -46.3075 PRESSURE: 134200 68.6833 -133.441 93.8173 -202.976 279.967 43.709 145.851 -35.0791 -174.411 GPRESSURE: 134200 53.4282 -176.272 88.1308 -181.489 278.051 60.6135 147.485 -16.8029 -70.8477 PRESSAVG: 134200 94.3125 -92.8331 41.2193 -153.827 -9.91663 120.979 56.7526 36.1231 15.5259 GPRESSAVG: 134200 96.9149 -97.8356 43.1807 -165.296 -11.5506 126.869 55.2444 36.6404 15.2697 TIMING: 134200 CPU: 423.297, 0.00309724/step Wall: 423.297, 0.00309724/step, 0.314714 hours remaining, 237.242188 MB of memory in use. ENERGY: 134200 3989.3138 20612.1986 14852.5845 246.1876 -202982.4217 3139.6535 120.5853 0.0000 51971.7699 -108050.1285 298.6825 -160021.8984 -107695.7062 299.6914 58.0796 86.8772 766754.2883 33.3072 33.5447 PRESSURE: 134240 -252.16 18.7273 -89.4833 -36.9987 -157.952 -303.507 -81.1428 -323.895 -104.996 GPRESSURE: 134240 -143.962 31.8499 -107.053 -72.7066 -127.683 -302.56 -54.966 -190.802 -161.766 PRESSAVG: 134240 30.2809 -25.3228 1.89722 -88.5575 -22.3947 26.3927 37.1487 -29.0483 58.6093 GPRESSAVG: 134240 21.7912 -29.7579 5.96134 -73.0519 -14.0361 21.1241 32.7723 -30.2773 58.8961 TIMING: 134240 CPU: 423.42, 0.00307533/step Wall: 423.42, 0.00307532/step, 0.312453 hours remaining, 237.242188 MB of memory in use. ENERGY: 134240 3946.4074 20441.5707 14877.4367 253.3000 -202333.9277 2627.0888 115.3640 0.0000 52035.5635 -108037.1966 299.0491 -160072.7601 -107673.3999 298.6881 -171.7026 -144.4703 767523.5161 22.1652 22.2171 PRESSURE: 134280 -122.982 -115.072 120.105 -128.727 168.839 24.7583 106.849 55.0441 -345.7 GPRESSURE: 134280 -113.511 -5.10232 155.66 -159.037 115.026 49.0227 36.1456 13.9331 -221.62 PRESSAVG: 134280 -74.7774 -40.6839 8.24171 -70.6249 44.5389 -19.2093 4.93718 -9.48505 -79.6527 GPRESSAVG: 134280 -71.5655 -39.6665 7.05355 -83.1852 34.0188 -16.7539 6.15694 -25.1005 -72.8339 TIMING: 134280 CPU: 423.544, 0.00308176/step Wall: 423.544, 0.00308176/step, 0.313073 hours remaining, 237.242188 MB of memory in use. ENERGY: 134280 3973.7852 20509.1550 14930.9856 231.1172 -202590.6486 2864.8375 112.6645 0.0000 52036.0020 -107932.1016 299.0516 -159968.1036 -107563.3379 298.5312 -99.9477 -73.3683 766303.6783 -36.6304 -36.7935 PRESSURE: 134320 -53.3147 -164.18 -1.32842 -168.803 127.304 -225.003 -49.9001 -143.92 78.4345 GPRESSURE: 134320 39.9676 -96.8616 3.88969 -85.264 116.636 -115.339 36.9908 -169.049 67.2703 PRESSAVG: 134320 60.596 -103.526 54.1723 -114.87 -28.4547 -101.139 21.349 -38.92 -28.9913 GPRESSAVG: 134320 60.7008 -100.662 57.5873 -109.224 -23.4373 -100.948 19.3956 -33.1199 -34.9872 TIMING: 134320 CPU: 423.669, 0.00313914/step Wall: 423.669, 0.00313915/step, 0.318867 hours remaining, 237.242188 MB of memory in use. ENERGY: 134320 3995.3755 20479.5590 14900.9520 245.8241 -202756.3702 3053.1065 119.6061 0.0000 52059.9741 -107901.9729 299.1894 -159961.9470 -107530.9426 299.5105 50.8078 74.6246 766757.5640 1.0500 0.7588 PRESSURE: 134360 56.8733 90.368 33.32 87.9474 260.038 -150.715 -7.60565 -59.0227 -386.054 GPRESSURE: 134360 80.1793 -33.9467 -45.9711 -15.9733 352.947 -182.479 92.6392 -54.9133 -427.132 PRESSAVG: 134360 -129.749 62.5161 183.309 54.4862 26.9533 -141.644 132.984 -62.3658 -7.23645 GPRESSAVG: 134360 -125.052 54.8294 186.334 51.6316 24.8027 -139.241 134.102 -53.2731 -8.4949 TIMING: 134360 CPU: 423.795, 0.0031436/step Wall: 423.795, 0.00314359/step, 0.319284 hours remaining, 237.242188 MB of memory in use. ENERGY: 134360 4040.9545 20449.3372 14971.3296 233.2184 -202726.3009 3120.1153 120.5825 0.0000 52002.5384 -107788.2249 298.8593 -159790.7633 -107435.4138 298.6743 -23.0476 1.9982 766781.2441 -36.6772 -36.2481 PRESSURE: 134400 -184.973 228.499 166.317 227.353 -18.0514 -153.819 103.459 -101.526 -77.1279 GPRESSURE: 134400 -131.088 278.26 211.027 75.5218 25.2426 -212.832 43.9315 -20.5512 -87.5475 PRESSAVG: 134400 -31.2067 11.2816 97.243 21.1742 105.787 -69.3624 63.1955 10.4882 -26.2366 GPRESSAVG: 134400 -38.9619 24.6319 89.175 10.9897 110.565 -78.4928 58.5558 6.70441 -24.7728 TIMING: 134400 CPU: 423.918, 0.0030723/step Wall: 423.918, 0.0030723/step, 0.31201 hours remaining, 237.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134400 3955.3450 20470.5628 14883.6992 249.0309 -202839.2721 3143.5208 119.7412 0.0000 52232.5337 -107784.8385 300.1811 -160017.3722 -107428.9104 299.3659 -93.3842 -64.4644 765691.8448 16.1147 15.6099 PRESSURE: 134440 -125.337 -55.6307 166.453 -28.8326 10.5144 73.0885 36.8526 73.2791 -324.4 GPRESSURE: 134440 -100.05 -135.189 255.822 85.1086 52.8303 104.588 51.0199 22.9114 -290.193 PRESSAVG: 134440 85.8169 -33.5982 200.823 -26.6692 -46.7276 50.356 91.2708 69.2291 -42.1473 GPRESSAVG: 134440 96.0497 -37.6891 205.288 -13.7263 -52.1892 59.7236 93.1935 69.0385 -44.5771 TIMING: 134440 CPU: 424.041, 0.00308024/step Wall: 424.041, 0.00308024/step, 0.312781 hours remaining, 237.242188 MB of memory in use. ENERGY: 134440 4016.3882 20386.6463 14902.3820 256.5705 -202788.5575 3207.0030 119.2786 0.0000 52103.2404 -107797.0486 299.4380 -159900.2890 -107438.0865 299.3459 -146.4078 -112.4709 766419.2271 -1.0193 -0.2388 PRESSURE: 134480 2.58117 61.6364 -161.149 88.3824 99.4246 288.725 -292.692 149.985 298.493 GPRESSURE: 134480 74.4364 4.66354 -175.72 -14.5475 112.212 280.09 -187.087 21.2628 285.675 PRESSAVG: 134480 -5.55772 15.4143 99.447 40.4344 -2.08197 197.108 -34.8274 130.515 -4.5964 GPRESSAVG: 134480 -10.0052 9.91044 96.336 24.543 2.17339 198.168 -30.2125 122.571 -5.38186 TIMING: 134480 CPU: 424.164, 0.00307203/step Wall: 424.164, 0.00307203/step, 0.311914 hours remaining, 237.242188 MB of memory in use. ENERGY: 134480 3938.4329 20537.1755 14865.5295 251.2027 -203212.5180 3340.2504 113.1269 0.0000 52399.2297 -107767.5703 301.1391 -160166.8000 -107402.3000 300.2594 133.4995 157.4413 766401.0255 -4.0787 -4.4046 PRESSURE: 134520 -48.0978 -154.188 201.269 -176.421 -82.295 49.0007 135.093 -152.397 -33.7425 GPRESSURE: 134520 35.3871 -126.142 96.0198 -189.26 -108.132 132.889 208.991 -190.7 -2.91652 PRESSAVG: 134520 157.686 -14.8606 49.4488 -14.7366 -78.7242 230.138 -50.9096 54.4469 -39.0058 GPRESSAVG: 134520 154.407 -13.7449 51.5935 1.04082 -77.9571 221.115 -53.6067 60.4732 -36.3935 TIMING: 134520 CPU: 424.287, 0.00307891/step Wall: 424.287, 0.00307891/step, 0.312578 hours remaining, 237.242188 MB of memory in use. ENERGY: 134520 3996.6077 20559.9263 14896.5329 234.2604 -202846.9263 2981.5275 117.6968 0.0000 52209.9989 -107850.3758 300.0516 -160060.3746 -107489.3319 300.5225 -54.7118 -25.2205 766961.4486 13.3186 13.3521 PRESSURE: 134560 -346.366 3.92469 -83.2579 -51.7267 -212.063 180.588 -3.01456 11.1924 148.542 GPRESSURE: 134560 -345.123 44.9491 -108.701 -67.7267 -137.66 230.304 98.6395 29.0278 147.689 PRESSAVG: 134560 -61.4208 -33.3306 65.0717 -78.8293 0.273479 160.691 78.7161 -31.9558 -44.1261 GPRESSAVG: 134560 -67.2177 -29.7002 58.0137 -84.4066 0.244894 161.044 83.1496 -24.9313 -39.1634 TIMING: 134560 CPU: 424.409, 0.00304834/step Wall: 424.409, 0.00304834/step, 0.30944 hours remaining, 237.242188 MB of memory in use. ENERGY: 134560 3939.8998 20447.5658 14870.8759 250.0997 -202428.9762 2833.0797 111.8679 0.0000 51950.7771 -108024.8102 298.5618 -159975.5873 -107667.2810 299.1391 -136.6291 -111.6982 768145.8711 -35.0912 -35.3787 PRESSURE: 134600 -201.065 67.7507 -298.697 45.2323 -152.15 314.809 -204.009 204.751 -726.476 GPRESSURE: 134600 -139.835 17.5357 -271.457 95.842 -195.639 297.728 -189.646 32.7763 -646.649 PRESSAVG: 134600 27.6043 -55.1287 -28.4273 -95.3209 -43.2867 101.148 67.7015 -42.5942 61.352 GPRESSAVG: 134600 34.06 -55.2666 -24.0715 -84.5847 -47.4254 104.453 59.2406 -50.2304 57.8075 TIMING: 134600 CPU: 424.531, 0.00305018/step Wall: 424.531, 0.00305018/step, 0.309594 hours remaining, 237.242188 MB of memory in use. ENERGY: 134600 3958.9317 20584.0248 14892.9999 242.9070 -202625.7450 2877.3192 107.9854 0.0000 51907.1032 -108054.4739 298.3108 -159961.5771 -107698.6331 298.4291 -359.8973 -327.3743 767286.7477 15.2232 14.8140 PRESSURE: 134640 -366.372 -267.27 44.7328 -265.711 -68.5776 149.046 107.288 98.1857 -209.148 GPRESSURE: 134640 -359.331 -224.059 -19.3546 -345.811 32.6506 219.137 71.9781 70.9462 -241.334 PRESSAVG: 134640 -55.6103 -115.336 -29.1388 -124.772 82.2808 132.066 54.9727 51.7509 -65.7358 GPRESSAVG: 134640 -57.0245 -121.942 -28.7427 -135.663 88.5681 125.535 65.7669 57.2043 -69.7055 TIMING: 134640 CPU: 424.653, 0.00305707/step Wall: 424.653, 0.00305707/step, 0.310258 hours remaining, 237.242188 MB of memory in use. ENERGY: 134640 3940.0516 20529.3610 14927.4371 256.0039 -202681.0783 2907.5331 117.9862 0.0000 51971.4203 -108031.2852 298.6805 -160002.7054 -107666.3592 299.6015 -214.6992 -189.3380 768344.8289 -13.0218 -12.7206 PRESSURE: 134680 307.475 -107.587 117.224 -91.5771 124.787 93.2697 61.1957 150.605 152.312 GPRESSURE: 134680 317.154 19.244 51.3991 -108.255 149.999 173.191 91.8596 133.573 207.531 PRESSAVG: 134680 -69.4733 -82.8574 35.9067 -76.6213 -13.1071 61.4198 47.0264 66.2253 94.0597 GPRESSAVG: 134680 -67.2147 -77.7031 41.1111 -69.7321 -21.3041 65.9627 40.6956 70.9033 97.9651 TIMING: 134680 CPU: 424.776, 0.00307306/step Wall: 424.776, 0.00307307/step, 0.311848 hours remaining, 237.242188 MB of memory in use. ENERGY: 134680 3909.7721 20533.9650 14851.0165 235.1607 -202509.3202 2977.3092 118.6215 0.0000 51803.5011 -108079.9742 297.7154 -159883.4752 -107721.9860 298.1918 194.8579 224.8946 768291.1256 3.8264 3.1488 PRESSURE: 134720 191.927 -172.501 301.151 -91.38 346.738 -115.72 218.609 -46.2111 669.118 GPRESSURE: 134720 265.037 -203.49 303.566 -56.1768 342.446 -216.249 275.858 2.50507 657.894 PRESSAVG: 134720 4.07644 -71.5778 216.649 -18.9311 13.7083 -14.4899 134.038 54.9344 -88.1122 GPRESSAVG: 134720 1.71949 -72.6957 211.516 -27.1516 15.6793 -14.7336 137.164 54.974 -86.6084 TIMING: 134720 CPU: 424.898, 0.00305773/step Wall: 424.898, 0.00305772/step, 0.310257 hours remaining, 237.242188 MB of memory in use. ENERGY: 134720 3959.7503 20430.8769 14913.3454 241.2333 -203000.1414 3201.6290 108.5973 0.0000 51954.2958 -108190.4134 298.5821 -160144.7092 -107826.6694 298.0423 402.5944 421.7924 767818.0311 -23.4425 -23.0699 PRESSURE: 134760 225.638 -60.3203 180.092 7.15731 -0.592591 -274.011 70.9621 -181.251 293.074 GPRESSURE: 134760 257.943 -80.4454 185.997 -44.9154 87.4345 -334.2 -68.927 -152.413 245.291 PRESSAVG: 134760 84.9438 -72.1674 144.527 8.41765 -44.6116 -114.762 50.0038 -31.4352 72.1737 GPRESSAVG: 134760 83.1403 -78.1823 146.032 8.39186 -40.2929 -114.497 45.3374 -37.0823 68.308 TIMING: 134760 CPU: 425.022, 0.00307946/step Wall: 425.022, 0.00307946/step, 0.312429 hours remaining, 237.242188 MB of memory in use. ENERGY: 134760 3986.8014 20604.9350 14803.7614 237.9871 -203280.8560 3312.2162 118.1933 0.0000 52068.5059 -108148.4557 299.2384 -160216.9616 -107786.9055 298.7563 172.7062 196.8896 768086.8439 37.5020 37.0518 PRESSURE: 134800 -462.001 -118.203 -21.5004 -120.557 -75.6563 -199.175 -73.0979 -178.055 -490.019 GPRESSURE: 134800 -338.745 9.18529 -11.3485 -189.286 -145.598 -139.159 6.38134 -115.449 -488.432 PRESSAVG: 134800 -35.9946 -72.2847 200.043 -37.242 -13.4919 -120.661 110.329 -55.6406 -31.732 GPRESSAVG: 134800 -30.8741 -67.5387 205.149 -37.6854 -19.7635 -121.729 105.403 -53.9562 -29.6986 TIMING: 134800 CPU: 425.145, 0.00308495/step Wall: 425.145, 0.00308495/step, 0.312951 hours remaining, 237.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 134800 3978.0892 20505.1939 14851.0545 242.6947 -202365.6454 2582.9715 120.4462 0.0000 51973.2033 -108111.9920 298.6907 -160085.1953 -107756.1134 299.0927 -342.5589 -324.2586 769944.9518 -27.0728 -26.7787 PRESSURE: 134840 -47.2211 -6.39594 111.673 -59.1228 -39.9464 -84.6062 105.859 -78.667 41.8365 GPRESSURE: 134840 -28.6846 -66.5015 124.329 -94.9697 -84.4238 33.3423 112.147 -36.298 142.733 PRESSAVG: 134840 94.9296 43.8412 158.616 11.2903 -59.0809 -17.088 136.683 -15.3175 -3.94092 GPRESSAVG: 134840 95.8664 48.6464 157.182 7.93993 -58.8596 -17.0217 133.223 -20.3733 -5.82461 TIMING: 134840 CPU: 425.268, 0.00306928/step Wall: 425.268, 0.00306928/step, 0.311327 hours remaining, 237.242188 MB of memory in use. ENERGY: 134840 3921.3455 20550.0012 14796.2934 239.2927 -202842.4974 3088.1451 123.3497 0.0000 52060.3133 -108063.7565 299.1913 -160124.0698 -107700.4637 298.4162 -15.1104 9.8748 768636.7555 10.6359 10.3940 PRESSURE: 134880 377.922 134.555 272.967 134.177 -52.5283 223.537 208.082 192.832 89.9047 GPRESSURE: 134880 330.574 132.046 227.483 81.9495 126.573 177.056 184.475 103.8 33.3943 PRESSAVG: 134880 -20.3946 -123.474 -0.682929 -151.223 14.9813 -8.0874 -31.338 -15.1518 -22.2466 GPRESSAVG: 134880 -24.1007 -128.262 -1.34654 -149.463 17.9372 -0.099179 -7.56873 -9.59993 -20.8004 TIMING: 134880 CPU: 425.391, 0.00307713/step Wall: 425.391, 0.00307713/step, 0.31209 hours remaining, 237.242188 MB of memory in use. ENERGY: 134880 3995.3421 20489.6760 14894.9592 261.5548 -202951.2497 3166.3620 128.5749 0.0000 51961.5216 -108053.2590 298.6236 -160014.7806 -107695.8793 299.3271 138.4328 163.5138 768120.0421 -9.2200 -8.9880 PRESSURE: 134920 -210.049 130.112 78.1961 104.228 -290.614 -78.4754 51.0124 -139.931 -336.008 GPRESSURE: 134920 -118.729 170.199 8.40452 102.385 -309.043 -10.0132 162.025 -58.432 -316.116 PRESSAVG: 134920 120.578 50.6527 -4.50581 41.381 -88.1713 112.07 -68.9582 71.2006 -43.8523 GPRESSAVG: 134920 119.147 50.8289 -10.8002 40.6983 -87.0762 106.477 -76.8236 61.9799 -41.8939 TIMING: 134920 CPU: 425.514, 0.00308531/step Wall: 425.514, 0.0030853/step, 0.312884 hours remaining, 237.242188 MB of memory in use. ENERGY: 134920 4025.2891 20429.5852 15007.2672 261.1189 -202561.3059 2854.0559 113.2153 0.0000 51780.6489 -108090.1254 297.5841 -159870.7743 -107733.4739 298.7905 -278.8906 -247.9626 770204.5579 -3.8153 -3.2743 PRESSURE: 134960 103.737 -131.384 -204.403 -179.845 556.818 243.04 -150.715 172.914 468.074 GPRESSURE: 134960 146.169 -21.1413 -125.128 -227.904 530.775 155.319 -130.464 81.5407 507.024 PRESSAVG: 134960 -22.8992 -52.3499 -47.5063 -98.6838 -76.801 -12.1896 -20.2105 -80.2364 -13.6247 GPRESSAVG: 134960 -22.2291 -49.11 -47.8315 -89.084 -75.6471 -11.8349 -22.2787 -84.9771 -18.378 TIMING: 134960 CPU: 425.639, 0.00310685/step Wall: 425.639, 0.00310685/step, 0.315034 hours remaining, 237.242188 MB of memory in use. ENERGY: 134960 3871.0998 20621.2364 14923.1506 261.7136 -203072.6197 3181.0692 115.9402 0.0000 52072.6712 -108025.7387 299.2624 -160098.4099 -107659.6270 298.7367 376.2096 394.6560 768355.1092 -37.7750 -38.7514 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: 135000 89.277 -3.58275 -59.0552 -28.8468 -164.33 24.6199 7.7102 -42.8252 -150.439 GPRESSURE: 135000 71.6595 -90.7247 -89.5367 -47.4031 -134.047 160.165 99.7582 -62.3003 -74.1363 PRESSAVG: 135000 28.392 -52.6047 -163.436 -83.5706 43.4332 113.858 -103.715 55.1779 -0.630492 GPRESSAVG: 135000 32.071 -63.703 -161.184 -85.1318 40.5877 114.861 -106.97 67.5506 1.28647 TIMING: 135000 CPU: 425.837, 0.00496259/step Wall: 425.837, 0.00496258/step, 0.503151 hours remaining, 237.242188 MB of memory in use. ENERGY: 135000 4034.5343 20741.0595 14912.9888 258.0922 -203025.1360 3057.3005 122.1493 0.0000 51822.0694 -108076.9420 297.8221 -159899.0115 -107725.7480 299.2605 -75.1640 -45.5079 768691.8908 23.7316 24.6484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 PRESSURE: 135040 448.377 -58.8253 110.687 -117.063 204.298 -98.8796 97.8202 -82.2333 -148.104 GPRESSURE: 135040 460.753 46.5609 83.9695 -90.3748 209.531 -101.552 141.349 -87.3241 -97.566 PRESSAVG: 135040 43.7052 -50.7702 67.3205 -98.4833 -102.546 54.7121 102.243 10.1396 -25.9126 GPRESSAVG: 135040 44.5085 -41.3181 66.7079 -94.8971 -102.968 48.6748 112.771 13.7327 -25.5075 TIMING: 135040 CPU: 425.963, 0.0031572/step Wall: 425.963, 0.0031572/step, 0.32007 hours remaining, 237.242188 MB of memory in use. ENERGY: 135040 3989.4449 20565.9804 14872.7878 244.9722 -203035.8359 3301.2125 115.0201 0.0000 51773.3683 -108173.0498 297.5423 -159946.4182 -107828.2293 298.5824 168.1904 190.9058 768190.3648 -28.2513 -27.9889 PRESSURE: 135080 -309.278 159.956 136.425 125.925 -376.4 -169.333 4.67107 -67.7084 103.835 GPRESSURE: 135080 -323.294 125.563 110.968 76.1169 -362.063 -172.221 -6.46002 -58.1788 210.291 PRESSAVG: 135080 -84.6512 7.83247 77.7693 -36.0259 -45.8085 53.8708 -3.16388 122.005 -1.57369 GPRESSAVG: 135080 -88.2234 5.3113 82.3058 -45.1787 -42.7161 55.4565 -15.5094 105.336 1.70191 TIMING: 135080 CPU: 426.087, 0.00309623/step Wall: 426.087, 0.00309623/step, 0.313854 hours remaining, 237.242188 MB of memory in use. ENERGY: 135080 3973.1724 20683.5442 14825.3172 237.0085 -202984.0206 2836.6360 115.2777 0.0000 52160.9738 -108152.0908 299.7698 -160313.0646 -107795.9946 299.1088 -193.9479 -158.3556 768241.9348 -44.0111 -43.0792 PRESSURE: 135120 -138.143 -350.576 173.453 -363.928 137.887 -48.6562 55.1854 102.487 -88.8243 GPRESSURE: 135120 -33.6171 -170.462 150.128 -370.607 84.0225 -155.969 120.835 40.5389 -72.6455 PRESSAVG: 135120 65.4934 -123.031 131.677 -144.563 73.7562 -89.3423 -4.82098 54.0823 -110.271 GPRESSAVG: 135120 66.9713 -112.95 128.331 -143.394 65.1153 -86.8705 2.40301 60.5682 -105.45 TIMING: 135120 CPU: 426.211, 0.00308892/step Wall: 426.211, 0.00308892/step, 0.313079 hours remaining, 237.242188 MB of memory in use. ENERGY: 135120 4020.3307 20536.5470 14908.2763 227.5828 -202863.7100 3028.5340 117.7852 0.0000 51866.5941 -108158.0601 298.0780 -160024.6542 -107802.2010 299.0002 -29.6935 -7.4134 768462.4053 9.6597 8.8788 PRESSURE: 135160 65.1497 21.6453 54.3447 11.1717 131.642 -114.104 1.55514 -42.2323 249.951 GPRESSURE: 135160 45.0661 33.2018 59.5167 -135.726 249.626 -65.6845 99.4553 -113.714 230.637 PRESSAVG: 135160 11.536 -113.452 66.0884 -130.685 -5.89461 -75.7264 -19.9068 35.7982 46.4182 GPRESSAVG: 135160 8.79826 -118.771 67.4577 -132.608 9.75289 -69.1996 -21.5413 31.988 34.0201 TIMING: 135160 CPU: 426.334, 0.00309111/step Wall: 426.334, 0.00309111/step, 0.313266 hours remaining, 237.242188 MB of memory in use. ENERGY: 135160 3964.3156 20578.7361 14825.1958 245.5146 -203167.9248 3411.2128 115.3389 0.0000 51923.1002 -108104.5106 298.4028 -160027.6109 -107740.4018 298.7422 148.9142 175.1096 767415.3270 17.3532 17.5238 PRESSURE: 135200 -532.394 -222.82 102.775 -226.109 -25.7727 -116.915 209.859 -48.5978 -206.486 GPRESSURE: 135200 -452.082 -262.485 55.2167 -154.319 -125.17 -134.714 232.177 -4.86157 -109.519 PRESSAVG: 135200 -48.5123 -34.3278 -18.8964 -41.3936 153.083 -0.297126 21.5524 66.2162 -9.24017 GPRESSAVG: 135200 -41.9025 -33.4116 -22.5591 -40.4534 140.659 -7.5679 25.0483 72.492 -2.78683 TIMING: 135200 CPU: 426.458, 0.00308171/step Wall: 426.458, 0.00308172/step, 0.312281 hours remaining, 237.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135200 3941.2541 20520.4303 14909.1217 247.9574 -202890.7725 2929.5279 113.9296 0.0000 52144.5871 -108083.9643 299.6757 -160228.5515 -107723.6422 299.0001 -254.8843 -228.9238 768481.0145 31.7767 31.9899 PRESSURE: 135240 -291.452 4.31707 118.253 32.3595 -379.932 124.631 178.141 164.296 -238.255 GPRESSURE: 135240 -377.229 12.6631 133.714 25.9905 -251.873 54.8305 175.498 309.594 -181.456 PRESSAVG: 135240 -74.9025 -83.9108 -54.4309 -68.6066 -21.6625 -46.8575 39.1713 17.1532 -62.8606 GPRESSAVG: 135240 -78.9532 -92.4824 -57.817 -58.945 -14.388 -43.9999 38.0224 16.2272 -63.9523 TIMING: 135240 CPU: 426.581, 0.00308591/step Wall: 426.581, 0.00308591/step, 0.312671 hours remaining, 237.242188 MB of memory in use. ENERGY: 135240 3908.7387 20416.9350 14880.8577 239.3851 -202505.5447 2681.6106 124.2826 0.0000 52071.9118 -108181.8232 299.2580 -160253.7350 -107806.3146 298.2535 -303.2130 -270.1857 769199.0834 -53.1419 -52.4312 PRESSURE: 135280 39.0283 83.805 112.43 130.512 405.379 203.26 128.819 143.228 198.704 GPRESSURE: 135280 187.048 6.65053 92.6944 211.172 355.081 244.221 170.273 48.6713 187.446 PRESSAVG: 135280 -28.3173 -127.026 -77.4551 -83.6063 80.8258 70.678 -46.2129 56.336 43.1779 GPRESSAVG: 135280 -27.7297 -130.714 -73.0789 -81.5716 78.9535 66.317 -44.0087 53.6472 42.9095 TIMING: 135280 CPU: 426.704, 0.00306918/step Wall: 426.704, 0.00306918/step, 0.310942 hours remaining, 237.242188 MB of memory in use. ENERGY: 135280 3990.4719 20433.2643 14828.0055 235.2426 -203490.4654 3593.6231 112.5454 0.0000 52193.8953 -108103.4172 299.9590 -160297.3126 -107722.3740 299.5079 214.3704 243.1916 767161.9277 31.8955 31.3778 PRESSURE: 135320 243.735 62.7067 76.8 60.6561 -19.8561 15.6581 82.4684 -61.1826 161.487 GPRESSURE: 135320 273.924 20.3052 105.061 -32.9794 143.75 40.4678 172.02 -156.047 57.8888 PRESSAVG: 135320 90.9649 -24.363 19.946 1.51914 -183.481 35.3629 33.4993 -43.5093 19.8782 GPRESSAVG: 135320 93.8593 -19.1103 24.8223 -5.99589 -183.902 38.1868 29.3673 -42.2013 17.8201 TIMING: 135320 CPU: 426.827, 0.00307645/step Wall: 426.827, 0.00307644/step, 0.311644 hours remaining, 237.242188 MB of memory in use. ENERGY: 135320 4006.9530 20481.9533 14908.2375 238.4126 -202972.1969 3182.3302 99.0794 0.0000 51914.1904 -108141.0404 298.3516 -160055.2309 -107772.7621 299.2763 128.4554 158.5209 767778.4839 -24.2126 -24.0743 PRESSURE: 135360 -200.464 178.796 -71.3011 137.261 -347.589 -91.5942 -100.598 -48.1355 -337.923 GPRESSURE: 135360 -157.982 72.7017 -184.822 154.298 -363.781 -65.8511 -87.8929 -161.268 -289.656 PRESSAVG: 135360 66.7254 18.8908 -44.3906 -14.0819 89.5989 4.2496 -62.4905 -17.5286 -12.5617 GPRESSAVG: 135360 57.1227 16.4984 -55.3386 -14.9278 97.2968 -9.48778 -56.3798 -12.0642 -11.4442 TIMING: 135360 CPU: 426.951, 0.00311357/step Wall: 426.951, 0.00311357/step, 0.31537 hours remaining, 237.242188 MB of memory in use. ENERGY: 135360 3959.5110 20488.3605 14838.5322 245.8936 -202923.3507 2985.9929 108.6737 0.0000 52089.9422 -108206.4446 299.3616 -160296.3868 -107844.0161 299.2275 -295.3253 -270.4730 768594.8303 47.9208 47.6584 PRESSURE: 135400 197.096 -85.7797 -110.044 -128.097 297.681 41.2381 -154.206 69.4197 -207.825 GPRESSURE: 135400 205.824 -71.6542 -38.1293 -157.972 368.194 41.562 -125.431 41.301 -207.88 PRESSAVG: 135400 26.5595 -34.2177 -7.39431 -70.1695 3.07723 -35.3368 -44.7631 8.08963 62.7484 GPRESSAVG: 135400 34.1945 -30.8276 0.45864 -69.8287 -4.9703 -18.5357 -47.9546 2.57669 62.7564 TIMING: 135400 CPU: 427.075, 0.00307718/step Wall: 427.075, 0.00307718/step, 0.31165 hours remaining, 237.242188 MB of memory in use. ENERGY: 135400 4027.3855 20337.4767 14804.6399 247.9403 -203100.8920 3408.0024 124.2502 0.0000 51953.2004 -108197.9966 298.5758 -160151.1970 -107842.4448 299.1725 95.6505 122.0459 767473.0078 30.7950 30.6602 PRESSURE: 135440 -93.9299 -245.082 -30.3275 -248.363 -27.9868 154.551 -72.1353 170.052 31.8783 GPRESSURE: 135440 13.3671 -286.549 -63.1652 -269.891 -45.211 79.3986 -48.259 148.863 27.7124 PRESSAVG: 135440 42.9012 -103.084 6.9103 -126.469 36.3461 80.3281 -34.2732 98.98 0.573587 GPRESSAVG: 135440 41.0206 -95.3739 6.71889 -126.547 39.1536 65.4843 -34.8581 109.748 -0.917105 TIMING: 135440 CPU: 427.198, 0.0030855/step Wall: 427.198, 0.00308549/step, 0.312458 hours remaining, 237.242188 MB of memory in use. ENERGY: 135440 3981.4845 20516.2868 14830.3400 229.1348 -203004.0146 3027.9112 116.6389 0.0000 52126.8566 -108175.3617 299.5738 -160302.2183 -107812.9338 299.1768 -30.0128 -1.3772 767238.7794 26.6070 26.4190 PRESSURE: 135480 549.665 -101.23 107.527 -122.78 210.953 -32.4611 93.0019 -67.6975 94.7299 GPRESSURE: 135480 500.322 -35.2329 114.537 -93.2147 260.926 -68.8514 76.7454 -40.0432 165.372 PRESSAVG: 135480 74.3482 -75.8237 -26.0204 -87.3712 -7.69002 53.5867 -65.7057 43.7455 10.628 GPRESSAVG: 135480 75.4084 -88.8042 -30.0916 -87.2024 -15.9763 66.4877 -72.8587 41.8711 16.2027 TIMING: 135480 CPU: 427.322, 0.00310967/step Wall: 427.322, 0.00310967/step, 0.314871 hours remaining, 237.242188 MB of memory in use. ENERGY: 135480 3934.5224 20593.3066 14811.7613 257.0492 -202877.6257 3221.8779 113.5923 0.0000 51851.3425 -108094.1734 297.9904 -159945.5160 -107736.0597 298.7291 285.1161 308.8732 767785.9782 25.7621 25.2116 PRESSURE: 135520 7.57016 -122.364 83.2255 -132.525 157.546 -153.04 104.683 -216.237 332.62 GPRESSURE: 135520 67.2708 -168.888 30.2159 -134.558 197.586 -168.387 71.6381 -171.972 302.959 PRESSAVG: 135520 -45.9796 -29.0072 53.669 -38.4854 -7.27432 -1.17682 59.9773 -54.7274 26.956 GPRESSAVG: 135520 -43.4112 -16.2227 58.733 -38.4722 0.521104 -6.04797 51.8941 -64.1775 17.5027 TIMING: 135520 CPU: 427.445, 0.00306926/step Wall: 427.445, 0.00306926/step, 0.310745 hours remaining, 237.242188 MB of memory in use. ENERGY: 135520 3972.4766 20417.1599 14857.7717 243.6222 -203006.1036 3158.9731 113.8410 0.0000 52081.6122 -108160.6470 299.3137 -160242.2592 -107786.0298 298.8742 165.9121 189.2718 768916.8933 -8.7660 -8.4625 PRESSURE: 135560 -273.27 74.5783 -38.7736 58.2306 47.0743 319.496 -64.3632 305.402 -25.2156 GPRESSURE: 135560 -184.309 97.3233 -157.354 -39.2948 25.8977 459.696 -73.9257 71.4324 -12.1589 PRESSAVG: 135560 -28.7427 14.0125 -15.2456 0.207606 157.265 41.1856 -22.2374 -2.96699 -53.9334 GPRESSAVG: 135560 -27.3954 -1.80616 -21.388 2.99155 149.604 45.2461 -6.99956 6.04751 -47.5275 TIMING: 135560 CPU: 427.569, 0.00308443/step Wall: 427.569, 0.00308443/step, 0.312247 hours remaining, 237.242188 MB of memory in use. ENERGY: 135560 3979.7879 20383.7529 14872.6629 252.9746 -203590.9083 3539.7585 116.9134 0.0000 52244.2620 -108200.7961 300.2485 -160445.0581 -107822.1294 299.1405 -83.8037 -56.8568 768131.9929 24.8629 24.8938 PRESSURE: 135600 -306.202 115.586 -41.0187 135.326 96.9746 -271.822 -38.7277 -284.844 -181.293 GPRESSURE: 135600 -328.624 88.5517 -98.2269 223.596 175.744 -342.866 27.4673 -177.256 -145.974 PRESSAVG: 135600 -14.8047 -68.3078 64.8029 -72.5218 5.03384 -62.0058 55.5624 -68.8489 6.40856 GPRESSAVG: 135600 -17.5025 -65.203 74.1981 -70.8055 10.755 -66.217 43.5112 -68.6819 4.02555 TIMING: 135600 CPU: 427.693, 0.00310594/step Wall: 427.693, 0.00310595/step, 0.314391 hours remaining, 237.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 135600 3966.0881 20487.0475 14869.3078 235.3279 -202899.1219 3016.1019 123.7548 0.0000 52000.1303 -108201.3636 298.8455 -160201.4939 -107833.0377 299.2473 -130.1736 -99.6179 768892.8410 -1.1208 -0.9073 PRESSURE: 135640 -63.645 -109.63 32.7212 -26.7993 140.651 28.2525 10.7449 -14.1223 31.3704 GPRESSURE: 135640 4.29575 -58.0096 63.5992 -153.999 109.895 76.6967 33.7738 -68.7246 78.5586 PRESSAVG: 135640 -3.56326 45.4861 24.4317 101.708 -42.2682 14.3496 21.3768 -31.3756 -24.3835 GPRESSAVG: 135640 -7.7597 49.3492 29.5695 97.8031 -46.4725 18.4562 16.7392 -36.2704 -16.9229 TIMING: 135640 CPU: 427.817, 0.003103/step Wall: 427.817, 0.003103/step, 0.314058 hours remaining, 237.242188 MB of memory in use. ENERGY: 135640 3972.9714 20470.6875 14811.1260 252.0391 -202959.3097 2985.0687 114.7173 0.0000 52143.2427 -108209.4570 299.6679 -160352.6997 -107841.1774 299.1819 36.1253 64.2499 769102.8924 -23.4050 -23.7184 PRESSURE: 135680 103.755 2.67692 -150.705 51.3286 -427.961 54.0654 -166.483 -19.9594 245.235 GPRESSURE: 135680 179.713 -103.456 -110.644 51.1084 -313.601 55.1911 -197.942 10.552 121.92 PRESSAVG: 135680 40.8753 -45.724 -25.8669 26.4376 30.1926 32.0765 -50.6088 -19.105 55.8956 GPRESSAVG: 135680 49.3152 -48.4151 -37.674 33.7605 35.9859 24.1419 -43.3974 -16.0784 42.6154 TIMING: 135680 CPU: 427.942, 0.00311868/step Wall: 427.942, 0.00311868/step, 0.31561 hours remaining, 237.242188 MB of memory in use. ENERGY: 135680 3910.4296 20634.6623 14808.5984 243.4552 -202532.4827 2875.4049 118.1281 0.0000 51749.6863 -108192.1181 297.4062 -159941.8044 -107826.5030 298.0274 -26.3234 -3.9891 769296.4430 42.3211 42.6388 PRESSURE: 135720 192.388 2.4437 81.4027 -12.3045 108.881 -82.9539 98.6475 -103.265 361.611 GPRESSURE: 135720 191.961 -129.912 94.6858 101.82 191.637 -99.5661 223.379 -112.392 344.317 PRESSAVG: 135720 90.0522 60.3486 -59.1669 76.065 -105.985 78.194 -58.9941 36.6223 -84.6572 GPRESSAVG: 135720 86.977 68.712 -50.174 68.6726 -109.742 78.2018 -51.7463 34.0197 -77.2443 TIMING: 135720 CPU: 428.066, 0.00312013/step Wall: 428.066, 0.00312013/step, 0.315723 hours remaining, 237.242188 MB of memory in use. ENERGY: 135720 3916.9785 20691.0206 14855.6516 253.4510 -203190.1719 3166.3805 120.7768 0.0000 51979.0484 -108206.8645 298.7243 -160185.9129 -107843.2598 298.8133 220.9599 242.6384 769236.0811 -33.5299 -33.3366 PRESSURE: 135760 50.9515 24.0242 -91.4452 -32.1407 372.209 -126.649 -123.555 -107.135 194.079 GPRESSURE: 135760 155.915 10.5331 -172.302 61.9949 313.694 -140.666 -81.7011 -159.647 238.224 PRESSAVG: 135760 -86.0605 99.9347 57.1638 62.5041 12.4515 -44.8991 52.255 -45.6662 -0.872892 GPRESSAVG: 135760 -85.8283 92.4464 44.4475 74.7566 11.2287 -42.8303 54.7119 -50.1002 0.154287 TIMING: 135760 CPU: 428.19, 0.0030899/step Wall: 428.19, 0.0030899/step, 0.312629 hours remaining, 237.242188 MB of memory in use. ENERGY: 135760 3955.7363 20642.0198 14864.4050 246.7303 -203118.8510 3367.2284 118.0083 0.0000 51725.7303 -108198.9925 297.2685 -159924.7228 -107849.9488 298.8693 205.7464 235.9445 768872.4276 -24.8273 -24.8151 PRESSURE: 135800 -334.412 67.0222 91.2407 28.2188 -338.096 101.489 31.3919 144.095 -44.6324 GPRESSURE: 135800 -323.532 167.543 104.662 -23.0125 -232.212 32.9876 25.5235 170.874 -77.3517 PRESSAVG: 135800 -68.4532 3.52906 6.09185 -42.0012 -63.8668 -12.1552 -38.9292 25.509 -0.770589 GPRESSAVG: 135800 -76.6291 10.237 6.07394 -56.5914 -54.8421 -16.6326 -38.5102 35.4881 -1.47084 TIMING: 135800 CPU: 428.314, 0.00309396/step Wall: 428.314, 0.00309396/step, 0.313005 hours remaining, 237.242188 MB of memory in use. ENERGY: 135800 3997.0427 20506.0518 14840.8759 269.7273 -202782.0492 2836.9300 124.2580 0.0000 51974.5012 -108232.6622 298.6982 -160207.1633 -107869.0138 298.4856 -239.0465 -211.0322 769924.3770 -44.3635 -44.3140 PRESSURE: 135840 -189.812 56.0693 188.856 16.5513 -136.165 93.4161 155.964 131.225 -547.465 GPRESSURE: 135840 -104.647 -21.4193 73.8813 23.8841 -123.094 87.6751 211.192 51.1795 -573.16 PRESSAVG: 135840 -4.88842 166.877 58.6123 124.545 -7.36523 -35.3376 11.6178 15.7424 -37.6398 GPRESSAVG: 135840 6.29093 177.805 63.7946 121.049 -15.5787 -26.7851 5.84241 0.71536 -39.3474 TIMING: 135840 CPU: 428.438, 0.00309437/step Wall: 428.438, 0.00309437/step, 0.313013 hours remaining, 237.242188 MB of memory in use. ENERGY: 135840 4020.0343 20612.9679 14837.4554 243.0942 -202914.3073 2834.4416 127.0761 0.0000 52165.5572 -108073.6807 299.7962 -160239.2379 -107714.4948 298.9054 -291.1471 -266.9669 769110.4479 -16.6311 -16.2117 PRESSURE: 135880 -247.813 -259.918 167.94 -244.478 170.139 -152.505 146.876 -188.615 -193.266 GPRESSURE: 135880 -259.799 -317.359 106.186 -46.7388 209.189 -53.9668 212.243 -121.066 -145.187 PRESSAVG: 135880 -14.796 64.9419 94.999 44.5896 54.6316 25.23 67.9788 19.2549 -59.7452 GPRESSAVG: 135880 -17.5594 55.1274 89.7435 49.3277 57.1271 21.6826 72.2305 27.1642 -59.4678 TIMING: 135880 CPU: 428.561, 0.00309443/step Wall: 428.561, 0.00309443/step, 0.312984 hours remaining, 237.242188 MB of memory in use. ENERGY: 135880 3884.5784 20637.9686 14876.3781 243.9708 -203056.9562 3208.0203 123.9236 0.0000 52085.3683 -107996.7482 299.3353 -160082.1164 -107630.5283 298.8627 -90.3135 -65.2657 768538.3614 -6.6365 -6.6334 PRESSURE: 135920 -298.884 112.587 -82.9981 139.333 -114.685 296.772 -97.783 265.286 -557.245 GPRESSURE: 135920 -296.038 257.333 -105.648 19.0238 -44.6539 267.456 -113.536 133.601 -534.686 PRESSAVG: 135920 -33.0188 31.3314 60.0255 61.0544 78.6835 65.3849 41.0764 21.871 -17.5844 GPRESSAVG: 135920 -41.0808 24.6082 64.899 59.9303 77.5862 73.022 45.1882 19.6865 -7.45238 TIMING: 135920 CPU: 428.685, 0.00310017/step Wall: 428.685, 0.00310017/step, 0.31353 hours remaining, 237.242188 MB of memory in use. ENERGY: 135920 4009.7422 20609.9118 14852.0426 242.5773 -202711.3813 2845.0477 121.3223 0.0000 52050.0384 -107980.6991 299.1323 -160030.7375 -107617.2988 299.2520 -323.6048 -291.7927 769514.6789 9.3601 9.6844 PRESSURE: 135960 24.0415 76.8461 -34.4868 87.1203 -18.0877 -169.951 -58.0971 -195.783 -107.426 GPRESSURE: 135960 81.1544 88.9273 55.596 114.611 13.0101 -169.374 -72.9411 -204.997 -133.952 PRESSAVG: 135960 -64.6791 -26.4403 60.1453 -3.18103 -26.9339 29.3363 41.6874 -3.72847 18.5888 GPRESSAVG: 135960 -58.537 -12.0345 70.3506 -11.2523 -18.4823 15.2038 29.4015 3.84003 2.32396 TIMING: 135960 CPU: 428.81, 0.00310639/step Wall: 428.81, 0.00310639/step, 0.314125 hours remaining, 237.242188 MB of memory in use. ENERGY: 135960 3975.8143 20602.8819 14842.6800 260.0684 -202900.7563 3144.6276 109.4552 0.0000 51931.8280 -108033.4008 298.4529 -159965.2289 -107674.2040 298.7717 -33.8242 -13.2624 768443.2748 -24.3414 -24.8985 PRESSURE: 136000 -364.587 -134.093 -297.68 -159.417 -415.352 256.057 -322.242 259.321 -165.894 GPRESSURE: 136000 -351.184 -170.518 -297.785 -76.5782 -347.623 227.157 -256.19 227.013 -148.268 PRESSAVG: 136000 -138.77 -34.3117 -65.9016 -48.1938 21.5336 38.5223 -92.5204 27.1585 -41.2309 GPRESSAVG: 136000 -130.124 -37.5642 -71.9779 -45.1602 8.43937 39.0124 -82.3134 34.2101 -38.2616 TIMING: 136000 CPU: 428.936, 0.00316197/step Wall: 428.936, 0.00316197/step, 0.31971 hours remaining, 237.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136000 4019.8062 20635.7378 14838.4337 240.1428 -203083.7809 2994.6561 114.3298 0.0000 52181.7347 -108058.9400 299.8891 -160240.6746 -107699.3611 299.4193 -315.2779 -282.3583 768665.5402 -52.8224 -53.3153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136040 -201.37 67.3833 39.8271 25.5047 68.3766 -95.4123 42.7733 -20.6124 430.219 GPRESSURE: 136040 -140.605 7.13081 8.43816 20.8058 114.831 -9.90528 68.006 34.9595 412.68 PRESSAVG: 136040 13.0735 -146.894 -32.2794 -174.46 -15.5712 -96.9288 -42.7288 -56.861 109.265 GPRESSAVG: 136040 0.35124 -155.889 -37.7801 -174.259 -4.9313 -82.2106 -56.9161 -76.6373 111.242 TIMING: 136040 CPU: 429.117, 0.00452812/step Wall: 429.117, 0.00452812/step, 0.457793 hours remaining, 237.367188 MB of memory in use. ENERGY: 136040 4021.0243 20599.5218 14818.4027 243.7309 -203311.3684 3486.8881 112.8226 0.0000 52039.2556 -107989.7225 299.0703 -160028.9781 -107634.7249 299.6149 99.0750 128.9686 766538.8154 35.5890 35.5539 PRESSURE: 136080 -6.48293 -77.5226 -5.52695 -140.207 288.606 260.518 -0.256202 352.079 183.358 GPRESSURE: 136080 28.7682 33.1489 -43.3862 -165.168 352.078 186.699 17.8426 277.664 177.141 PRESSAVG: 136080 46.5347 -43.6228 -1.4642 -100.032 21.6044 1.32092 4.67434 87.5749 -25.9032 GPRESSAVG: 136080 48.3235 -42.6177 9.08587 -87.3325 9.29619 -13.6687 19.0944 95.5593 -16.4432 TIMING: 136080 CPU: 429.243, 0.00315111/step Wall: 429.243, 0.00315111/step, 0.318543 hours remaining, 237.367188 MB of memory in use. ENERGY: 136080 4008.1642 20617.0167 14944.6646 224.6115 -203093.4978 3199.9246 120.2950 0.0000 51982.9246 -107995.8967 298.7466 -159978.8213 -107636.0641 299.0058 155.1604 185.9958 766513.4346 14.0787 13.7255 PRESSURE: 136120 -124.624 -199.223 -44.9214 -283.614 32.7938 -94.0066 -30.8853 -30.8627 -34.7225 GPRESSURE: 136120 -89.9913 -182.351 -57.4434 -205.492 126.054 -44.5258 -87.4908 18.0083 -93.108 PRESSAVG: 136120 15.1339 -17.6458 -8.4799 -87.5557 -35.8027 55.3305 -6.45527 129.774 11.4946 GPRESSAVG: 136120 17.2122 -16.9211 -22.0735 -93.7812 -27.6897 63.2865 -3.06575 127.424 1.32162 TIMING: 136120 CPU: 429.367, 0.00309854/step Wall: 429.367, 0.00309854/step, 0.313194 hours remaining, 237.367188 MB of memory in use. ENERGY: 136120 3967.0632 20631.4577 14848.3786 251.7664 -202780.1021 2830.0703 115.3629 0.0000 52307.4363 -107828.5667 300.6116 -160136.0030 -107461.1393 299.6647 -42.1844 -19.0150 767691.7952 -3.0581 -3.0520 PRESSURE: 136160 -238.826 99.6284 -82.9577 39.5847 149.993 83.9085 -35.3293 105.618 -70.4306 GPRESSURE: 136160 -178.989 237.457 -173.449 28.183 105.58 20.7053 137.886 155.594 -24.2388 PRESSAVG: 136160 -2.30774 -16.7193 -3.41753 -88.0808 82.2158 -59.2662 28.5397 0.543986 -5.30757 GPRESSAVG: 136160 -0.0229762 -14.6653 1.58947 -83.2093 78.2032 -56.4103 20.3685 3.10888 -2.6435 TIMING: 136160 CPU: 429.491, 0.00309666/step Wall: 429.491, 0.00309666/step, 0.31297 hours remaining, 237.367188 MB of memory in use. ENERGY: 136160 4034.4447 20478.2192 14897.6091 241.5198 -202808.8958 3077.3089 110.6503 0.0000 52088.0039 -107881.1398 299.3505 -159969.1437 -107519.2336 299.6153 -53.0878 -32.5492 766989.2626 24.8668 25.1789 PRESSURE: 136200 -105.691 102.844 55.2477 64.7957 -17.8642 52.8438 116.974 45.7787 -150.821 GPRESSURE: 136200 -143.337 122.168 10.5118 -109.696 68.5043 91.587 197.633 10.0295 -136.472 PRESSAVG: 136200 -43.7207 65.5452 -6.75077 14.9029 60.0037 85.2932 47.608 76.8867 14.2159 GPRESSAVG: 136200 -44.9183 61.6708 -4.78417 13.9535 64.6658 81.3524 39.5692 75.611 11.4962 TIMING: 136200 CPU: 429.615, 0.00309217/step Wall: 429.615, 0.00309217/step, 0.312481 hours remaining, 237.367188 MB of memory in use. ENERGY: 136200 3959.7574 20744.1379 14816.7805 256.7882 -202534.8911 2882.4776 107.3795 0.0000 51811.4854 -107956.0845 297.7613 -159767.5699 -107605.0230 299.3523 -91.4587 -70.4349 767397.4039 10.1663 10.4146 PRESSURE: 136240 -148.906 -103.092 -42.9302 -92.2854 -47.2132 81.7594 2.94669 38.2205 -284.201 GPRESSURE: 136240 -131.624 -29.8113 -87.0539 -46.5021 -10.45 122.1 93.3222 22.5196 -279.846 PRESSAVG: 136240 -21.0582 2.25272 -63.9413 -1.66068 -35.0862 56.62 -4.53157 49.1525 -8.31565 GPRESSAVG: 136240 -20.1213 8.24057 -66.1605 -16.7917 -37.957 54.7951 1.91059 46.742 -6.5149 TIMING: 136240 CPU: 429.738, 0.00309284/step Wall: 429.738, 0.00309283/step, 0.312514 hours remaining, 237.367188 MB of memory in use. ENERGY: 136240 3992.6667 20523.8047 14799.8636 217.8838 -202679.0999 2945.7210 123.3511 0.0000 52147.8364 -107927.9726 299.6943 -160075.8090 -107562.4261 299.4825 -160.1068 -140.6401 767917.3522 -21.4867 -21.5311 PRESSURE: 136280 -124.444 -95.855 114.537 -63.3669 -47.8327 224.295 68.8095 161.177 -8.37773 GPRESSURE: 136280 34.9365 -59.4018 46.9572 -57.1522 -58.4478 227.258 88.2778 149.527 -58.0159 PRESSAVG: 136280 -81.8127 -94.3978 5.15167 -72.4745 -94.1774 130.291 -0.251655 59.7285 -106.876 GPRESSAVG: 136280 -80.159 -99.3288 10.8294 -58.4354 -95.9731 136.214 -4.38913 61.6763 -105.958 TIMING: 136280 CPU: 429.862, 0.00308665/step Wall: 429.862, 0.00308665/step, 0.311854 hours remaining, 237.367188 MB of memory in use. ENERGY: 136280 3913.3971 20589.2107 14810.5910 252.7665 -202382.3851 2738.5709 113.7491 0.0000 52036.2927 -107927.8072 299.0533 -159964.0998 -107568.5921 299.2219 -60.2181 -27.1757 769187.2403 -94.2887 -94.0301 LDB: ============= START OF LOAD BALANCING ============== 443.057 LDB: ============== END OF LOAD BALANCING =============== 443.057 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 443.059 PRESSURE: 136320 126.789 -187.657 94.4342 -142.327 -134.441 -176.773 52.7488 -205.539 -53.4024 GPRESSURE: 136320 103.417 -181.497 128.143 -227.965 -162.8 -155.237 127.22 -260.086 65.1257 PRESSAVG: 136320 53.7053 -143.817 59.9218 -107.217 -27.7787 -68.9781 18.5197 -116.791 75.3432 GPRESSAVG: 136320 51.9847 -146.17 49.2949 -116.362 -28.5868 -64.6386 29.4835 -123.299 77.6863 TIMING: 136320 CPU: 429.988, 0.00314742/step Wall: 429.988, 0.00314742/step, 0.317959 hours remaining, 234.789062 MB of memory in use. ENERGY: 136320 3954.0071 20708.3892 14790.9062 233.3347 -203030.5261 3070.8313 112.4881 0.0000 52266.8631 -107893.7065 300.3784 -160160.5696 -107539.9515 299.5058 -20.3514 1.9140 767431.1879 33.7566 33.6948 PRESSURE: 136360 -191.506 -173.144 145.052 -164.32 -230.609 -121.197 66.3123 -61.8682 119.893 GPRESSURE: 136360 -156.883 -111.396 195.744 -130.521 -206.734 -52.6202 199.263 -57.1426 124.698 PRESSAVG: 136360 51.0882 -130.335 75.5071 -91.1539 -8.24484 -155.165 7.62689 -121.55 -51.8192 GPRESSAVG: 136360 50.7883 -112.786 88.2922 -86.4243 -3.62316 -157.602 5.45477 -110.967 -56.8398 TIMING: 136360 CPU: 430.112, 0.00311031/step Wall: 430.112, 0.00311031/step, 0.314176 hours remaining, 234.789062 MB of memory in use. ENERGY: 136360 4004.3962 20641.7655 14841.8412 249.0372 -202962.6095 3123.1940 120.5059 0.0000 51952.2665 -108029.6030 298.5704 -159981.8695 -107672.2552 299.2019 -100.7404 -79.6395 767030.2613 -2.9920 -3.2249 LDB: ============= START OF LOAD BALANCING ============== 443.369 LDB: Largest compute 6987 load 0.030541 is 15.6% of average load 0.195375 LDB: Average compute 0.004381 is 2.2% of average load 0.195375 LDB: TIME 443.372 LOAD: AVG 0.195375 MAX 0.214444 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.789 MB LDB: TIME 443.373 LOAD: AVG 0.195375 MAX 0.214444 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.789 MB LDB: TIME 443.373 LOAD: AVG 0.195375 MAX 0.214444 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.789 MB LDB: ============== END OF LOAD BALANCING =============== 443.375 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 443.38 PRESSURE: 136400 256.77 100.656 219.711 52.6585 -192.136 -129.226 156.129 -99.6453 59.255 GPRESSURE: 136400 223.17 -0.576039 214.501 54.6336 -81.3323 -75.9106 19.7411 -11.5143 61.7094 PRESSAVG: 136400 -7.01939 81.5065 119.268 53.0957 -2.43053 -29.0643 63.455 14.9836 69.3986 GPRESSAVG: 136400 -4.59 62.276 114.755 59.5335 -4.88592 -19.3739 56.9034 3.52083 69.7437 TIMING: 136400 CPU: 430.247, 0.00336931/step Wall: 430.247, 0.00336931/step, 0.340301 hours remaining, 234.074219 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: 136400 3937.3622 20482.9582 14851.2800 241.6012 -202901.7587 2961.8510 111.8400 0.0000 52223.8518 -108091.0145 300.1312 -160314.8663 -107718.9248 298.7993 41.2966 67.8489 767740.9907 19.9829 20.0892 PRESSURE: 136440 -18.6492 3.00506 388.073 -52.5851 29.1667 1.84308 361.957 42.3866 119.943 GPRESSURE: 136440 33.206 147.965 431.312 -52.2468 89.2371 49.189 335.962 37.671 80.2747 PRESSAVG: 136440 9.85231 -21.9522 151.028 -76.5394 -57.3207 -64.3063 98.42 -24.8648 17.768 GPRESSAVG: 136440 12.0866 -21.4257 146.413 -68.5331 -55.2071 -75.884 105.012 -20.6847 11.8731 TIMING: 136440 CPU: 430.37, 0.00308032/step Wall: 430.37, 0.00308032/step, 0.311078 hours remaining, 234.277344 MB of memory in use. ENERGY: 136440 3938.4290 20731.0006 14946.9293 245.8967 -203184.4269 3104.3016 112.6877 0.0000 52016.8977 -108088.2843 298.9418 -160105.1820 -107728.2396 299.0373 43.4869 67.5726 766074.4938 -9.9001 -10.4158 PRESSURE: 136480 -185.086 -57.1362 -139.599 -98.7996 -196.368 2.33491 -104.903 74.7308 211.723 GPRESSURE: 136480 -145.847 -58.2112 -187.729 -173.096 -147.46 78.5235 -117.272 60.4565 194.673 PRESSAVG: 136480 -64.1734 1.58726 78.5396 -49.3613 42.1788 3.44905 78.9287 50.9535 72.9549 GPRESSAVG: 136480 -70.3831 11.3244 89.8692 -71.0939 36.5559 2.80784 70.7745 61.0121 85.0455 TIMING: 136480 CPU: 430.494, 0.00308864/step Wall: 430.494, 0.00308864/step, 0.311884 hours remaining, 234.277344 MB of memory in use. ENERGY: 136480 4029.2824 20401.3490 14840.5454 234.9581 -202957.3066 2996.2149 110.8635 0.0000 52241.2773 -108102.8160 300.2313 -160344.0933 -107725.8997 299.1432 -56.5772 -32.8780 766508.8137 16.9868 17.0728 PRESSURE: 136520 24.5957 -190.031 -295.539 -195.22 -316.972 -274.219 -238.685 -200.548 -84.7815 GPRESSURE: 136520 30.7982 -171.532 -266.483 -117.153 -200.739 -306.181 -180.74 -49.7483 -150.481 PRESSAVG: 136520 132.483 41.3906 -137.026 20.5852 -98.5632 -105.395 -88.0274 -32.0606 -10.0693 GPRESSAVG: 136520 130.298 38.8639 -145.847 35.0974 -98.3776 -104.179 -85.2866 -51.3386 -8.2655 TIMING: 136520 CPU: 430.617, 0.00308472/step Wall: 430.617, 0.00308472/step, 0.311454 hours remaining, 234.277344 MB of memory in use. ENERGY: 136520 3958.2120 20543.6785 14812.3991 226.8554 -202477.8802 2634.9091 110.5448 0.0000 52024.4536 -108166.8277 298.9852 -160191.2813 -107799.9967 298.6621 -125.7191 -106.8071 766851.8806 7.9501 7.8849 PRESSURE: 136560 -156.636 138.031 19.6135 182.595 2.03351 1.26517 90.4517 47.8921 -299.822 GPRESSURE: 136560 -99.8568 153.18 23.6599 234.675 17.3483 50.1657 -40.5615 0.0314185 -292.534 PRESSAVG: 136560 -28.2873 -83.4006 -54.4013 -64.3725 0.928195 -41.6681 14.7334 25.1624 51.1493 GPRESSAVG: 136560 -23.1161 -86.4163 -43.9003 -65.8056 -0.0221788 -33.1608 9.89 25.4321 47.2663 TIMING: 136560 CPU: 430.741, 0.00310102/step Wall: 430.741, 0.00310102/step, 0.313065 hours remaining, 234.277344 MB of memory in use. ENERGY: 136560 3930.3051 20483.1922 14890.8913 240.1829 -202776.1134 2866.1570 113.5707 0.0000 52127.7224 -108124.0918 299.5787 -160251.8142 -107757.5068 298.9254 -151.4748 -125.0141 766111.9254 7.9301 8.0427 PRESSURE: 136600 260.317 5.6375 98.6793 69.6686 70.4427 -90.6071 167.315 -72.2007 -271.17 GPRESSURE: 136600 267.757 -88.9825 63.4032 77.1165 114.204 -52.4279 194.934 -146.561 -246.853 PRESSAVG: 136600 85.9579 -0.212137 13.0813 58.5173 -27.242 -95.8293 82.0587 -65.7546 -111.938 GPRESSAVG: 136600 80.9963 -5.09863 1.66181 60.63 -21.0212 -103.186 97.6226 -50.6233 -112.945 TIMING: 136600 CPU: 430.864, 0.00307793/step Wall: 430.864, 0.00307793/step, 0.3107 hours remaining, 234.277344 MB of memory in use. ENERGY: 136600 4002.7262 20474.1585 14875.1145 255.7874 -203063.8504 3043.0572 114.6346 0.0000 52112.4257 -108185.9463 299.4908 -160298.3721 -107814.9083 298.9730 19.8632 45.0360 766031.5484 -17.7406 -17.6567 PRESSURE: 136640 -214.202 -119.66 69.9799 -74.9774 -227.583 6.18081 85.1493 7.88392 -53.2525 GPRESSURE: 136640 -151.555 -108.432 12.9589 -66.5663 -211.572 7.14502 173.9 -44.0337 -56.2353 PRESSAVG: 136640 51.3626 -103.408 20.1811 -60.1956 -103.997 -148.59 65.4934 -132.693 5.87315 GPRESSAVG: 136640 49.8616 -97.481 19.9262 -63.3433 -102.26 -148.577 59.1574 -132.975 5.25113 TIMING: 136640 CPU: 430.988, 0.00309454/step Wall: 430.988, 0.00309454/step, 0.312342 hours remaining, 234.277344 MB of memory in use. ENERGY: 136640 3987.1569 20539.0397 14824.8982 235.0545 -202970.1659 2901.4158 111.9993 0.0000 52155.7238 -108214.8778 299.7397 -160370.6016 -107846.9339 299.4458 -165.0126 -139.7876 766892.9712 -15.5872 -15.7156 PRESSURE: 136680 34.8471 -189.293 186.744 -170.637 96.3707 -95.3717 179.711 -109.144 -57.7069 GPRESSURE: 136680 89.1195 -162.087 155.11 -35.1076 54.4932 -113.621 129.099 -68.2365 -4.3643 PRESSAVG: 136680 127.922 -55.3282 9.77326 -21.9639 -125.331 -88.3196 11.4818 -103.75 -12.1325 GPRESSAVG: 136680 134.242 -52.2315 6.20431 -26.7467 -131.794 -97.7272 26.6929 -103.556 -11.7162 TIMING: 136680 CPU: 431.112, 0.00309027/step Wall: 431.112, 0.00309027/step, 0.311877 hours remaining, 234.277344 MB of memory in use. ENERGY: 136680 3887.6761 20501.4506 14840.4311 251.9399 -203198.7402 3166.4614 118.7820 0.0000 52237.6307 -108194.3684 300.2104 -160431.9991 -107822.0698 300.0844 24.5037 46.4161 767120.7421 -3.1805 -3.0892 PRESSURE: 136720 82.8259 244.136 -71.4394 265.815 -204.499 -17.9093 -151.95 45.5487 29.9759 GPRESSURE: 136720 59.721 183.811 -105.261 281.635 -152.547 -42.4101 -117.414 99.5671 66.8966 PRESSAVG: 136720 -42.827 51.286 -12.0706 71.2725 -4.83793 -99.9586 -63.115 -78.1207 20.8272 GPRESSAVG: 136720 -49.8405 57.5318 -10.3626 70.0973 6.59236 -88.6784 -84.9447 -80.1187 14.4083 TIMING: 136720 CPU: 431.236, 0.00309834/step Wall: 431.236, 0.00309834/step, 0.312657 hours remaining, 234.277344 MB of memory in use. ENERGY: 136720 3968.9817 20358.5021 14820.3590 260.0018 -203418.9882 3330.6480 123.9764 0.0000 52348.5268 -108207.9925 300.8477 -160556.5192 -107851.5836 299.5996 -30.5657 -8.6431 766436.9504 -8.9459 -9.6133 PRESSURE: 136760 -162.579 94.2753 38.536 142.994 -101.783 -191.884 -48.2044 -77.8982 -131.424 GPRESSURE: 136760 -121.277 94.9172 19.9707 74.6301 -109.933 -240.851 6.95222 24.8511 -76.7448 PRESSAVG: 136760 -3.81701 57.8166 14.6269 93.7267 -15.9772 -52.423 -69.0473 47.0678 9.50584 GPRESSAVG: 136760 4.05883 48.8438 22.7444 91.5661 -25.7685 -58.8136 -63.8664 45.7864 12.7394 TIMING: 136760 CPU: 431.36, 0.00310385/step Wall: 431.36, 0.00310385/step, 0.313178 hours remaining, 234.277344 MB of memory in use. ENERGY: 136760 4053.4679 20619.7894 14782.4195 235.5614 -203145.5115 3085.8001 119.5435 0.0000 52070.0798 -108178.8499 299.2475 -160248.9297 -107815.1249 300.1471 -131.9288 -102.6514 767438.4215 -3.4295 -2.9901 PRESSURE: 136800 -106.683 108.504 -54.8254 143.371 -138.901 2.8058 -99.9364 104.338 285.897 GPRESSURE: 136800 -143.253 179.429 -17.0713 126.881 -84.7863 -53.9465 -110.409 91.2375 343.59 PRESSAVG: 136800 100.149 -9.76893 56.2509 31.8477 -36.1627 -101.071 -12.7116 26.0246 11.0912 GPRESSAVG: 136800 95.7877 -6.09268 51.8361 39.9547 -38.0028 -104.222 -20.1464 27.4168 16.4465 TIMING: 136800 CPU: 431.483, 0.00308243/step Wall: 431.483, 0.00308243/step, 0.310983 hours remaining, 234.277344 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: 136800 3878.1242 20609.5814 14835.6580 256.6143 -203169.1560 3091.4617 119.4554 0.0000 52216.8449 -108161.4161 300.0909 -160378.2609 -107807.8922 299.8576 13.4379 38.5171 766442.7408 25.0258 24.7438 PRESSURE: 136840 -67.341 -134.176 -174.044 -122.284 -81.9511 -65.0406 -186.129 7.49372 42.9964 GPRESSURE: 136840 21.6873 -181.89 -144.322 -105.175 -58.7012 4.45079 -200.676 158.769 29.0923 PRESSAVG: 136840 -4.93957 51.4358 -69.7749 72.6631 -33.2651 -70.0893 -89.8211 14.8502 83.0149 GPRESSAVG: 136840 0.981535 43.6558 -72.699 75.1831 -34.5071 -59.7579 -80.4339 9.17282 78.4846 TIMING: 136840 CPU: 431.607, 0.00310509/step Wall: 431.607, 0.00310509/step, 0.313234 hours remaining, 234.277344 MB of memory in use. ENERGY: 136840 4037.3832 20478.2032 14878.7359 249.6122 -203180.2255 3264.1738 119.7095 0.0000 51969.9584 -108182.4493 298.6721 -160152.4076 -107820.6780 299.0762 -35.4319 -2.6405 765571.7429 14.9367 14.9863 PRESSURE: 136880 -446.759 -40.5668 172.979 -61.7246 -107.104 -0.262908 132.234 22.4564 -201.854 GPRESSURE: 136880 -405.018 -29.7983 130.544 -77.8089 -88.6034 -32.4788 225.862 51.3791 -199.689 PRESSAVG: 136880 91.904 -36.6691 49.5622 -40.9408 -25.9753 -31.4704 20.1841 25.9059 -49.9139 GPRESSAVG: 136880 83.1413 -33.8861 47.3017 -46.3269 -19.5348 -35.2841 15.4639 32.4705 -46.901 TIMING: 136880 CPU: 431.733, 0.00313084/step Wall: 431.733, 0.00313084/step, 0.315797 hours remaining, 234.277344 MB of memory in use. ENERGY: 136880 4074.8478 20421.4172 14843.0906 249.6175 -202646.8446 2526.3753 112.6433 0.0000 52166.4669 -108252.3861 299.8014 -160418.8530 -107884.3740 298.9804 -251.9057 -231.1033 766103.2876 5.3383 5.5685 PRESSURE: 136920 -59.2999 198.991 156.437 138.585 -245.431 -294.63 66.9129 -313.163 -242.402 GPRESSURE: 136920 -42.2919 95.9761 131.508 3.01026 -158.952 -244.726 76.9102 -230.674 -274.697 PRESSAVG: 136920 -64.6888 -14.5068 85.6532 -63.5148 -72.716 31.8033 17.282 18.6694 38.637 GPRESSAVG: 136920 -58.9117 -15.2965 91.0428 -71.048 -74.6609 33.2606 10.5552 21.4361 34.5874 TIMING: 136920 CPU: 431.857, 0.00311333/step Wall: 431.857, 0.00311333/step, 0.313997 hours remaining, 234.535156 MB of memory in use. ENERGY: 136920 4074.4157 20553.0972 14834.9186 251.1903 -203000.1834 2920.6494 111.2647 0.0000 52090.3548 -108164.2926 299.3640 -160254.6474 -107811.8919 298.6494 -182.3776 -158.6467 764675.3359 -32.9226 -32.9951 PRESSURE: 136960 -119.593 81.3896 -175.42 -40.6469 327.521 24.3449 -231.113 -18.877 129.309 GPRESSURE: 136960 -139.918 200.818 -49.8128 16.4854 377.696 -65.5883 -295.579 -72.9382 179.906 PRESSAVG: 136960 -27.4846 113.106 78.8876 25.9315 -18.9721 -124.715 -8.86351 -140.851 18.162 GPRESSAVG: 136960 -30.9945 117.702 78.8721 37.511 -19.4567 -123.121 -8.27929 -151.623 22.0032 TIMING: 136960 CPU: 431.98, 0.003078/step Wall: 431.98, 0.003078/step, 0.310399 hours remaining, 234.535156 MB of memory in use. ENERGY: 136960 4084.5579 20436.1972 14885.3482 248.0879 -203472.3545 3269.6183 117.0465 0.0000 52232.9141 -108198.5844 300.1833 -160431.4985 -107827.0181 299.0369 112.4123 139.2281 765115.8487 -9.4316 -9.4827 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: 137000 92.7237 362.823 -48.9479 243.826 56.7206 -234.585 -83.023 -234.393 -30.9777 GPRESSURE: 137000 129.207 262.712 -50.393 267.407 58.505 -271.104 -106.664 -124.101 -8.05085 PRESSAVG: 137000 13.2188 238.778 -99.1555 110.919 4.58233 -55.9723 -136.368 -88.3098 -69.9504 GPRESSAVG: 137000 16.9377 223.21 -99.4395 110.15 6.22994 -53.2157 -129.289 -84.0591 -73.8143 TIMING: 137000 CPU: 432.182, 0.00505228/step Wall: 432.182, 0.00505228/step, 0.509438 hours remaining, 234.660156 MB of memory in use. ENERGY: 137000 4022.1094 20422.4270 14862.9475 237.4700 -203130.7308 3248.4000 110.1071 0.0000 52071.2396 -108156.0302 299.2541 -160227.2698 -107784.6430 299.2029 39.4889 59.8871 766667.9381 -17.3831 -16.8822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 PRESSURE: 137040 -237.178 -0.990763 -108.369 -55.2009 -37.0892 -2.67763 -99.5652 56.1419 -22.9656 GPRESSURE: 137040 -225.117 79.0563 -188.938 146.961 -48.6038 -103.603 -105.532 172.759 58.7971 PRESSAVG: 137040 34.3724 62.5351 -38.8212 -18.9198 47.796 -1.97915 -49.6252 27.819 -69.1547 GPRESSAVG: 137040 34.4032 65.0304 -34.528 -5.98356 50.0565 -12.8463 -67.8424 30.4469 -71.7181 TIMING: 137040 CPU: 432.31, 0.00319356/step Wall: 432.31, 0.00319355/step, 0.32198 hours remaining, 234.660156 MB of memory in use. ENERGY: 137040 3975.4123 20515.5450 14846.5553 246.2263 -202819.2772 3028.1776 114.1293 0.0000 51915.9295 -108177.3019 298.3616 -160093.2315 -107807.1752 298.4916 -99.0776 -71.6413 766760.4289 4.3379 4.2472 PRESSURE: 137080 59.6104 -180.309 136.809 -180.216 -221.303 -81.8682 139.161 -71.7098 243.336 GPRESSURE: 137080 76.1863 -183.433 138.139 -220.681 -196.026 -75.3506 92.6758 2.82393 285.6 PRESSAVG: 137080 -40.2584 -23.0375 46.8294 -58.2275 77.6784 -49.4075 65.8824 -4.85995 -20.4275 GPRESSAVG: 137080 -41.4662 -15.906 37.5974 -74.917 73.7019 -44.2202 100.16 -2.53812 -16.294 TIMING: 137080 CPU: 432.433, 0.00307806/step Wall: 432.433, 0.00307807/step, 0.310304 hours remaining, 234.660156 MB of memory in use. ENERGY: 137080 4018.4037 20538.6209 14895.1033 255.1418 -203365.1437 3251.9223 124.8903 0.0000 52063.6342 -108217.4273 299.2104 -160281.0615 -107855.9046 299.0044 27.2146 55.2534 764864.2464 5.6642 5.3139 PRESSURE: 137120 124.917 -74.2399 186.013 -37.5723 -193.212 152.48 117.708 154.543 -36.0516 GPRESSURE: 137120 183.69 -181.354 221.007 77.3632 -223.538 182.123 138.721 160.511 1.67861 PRESSAVG: 137120 83.5944 -62.8815 106.273 -32.6399 -1.66396 178.649 69.4435 189.534 36.2877 GPRESSAVG: 137120 79.4885 -58.1806 108.284 -38.8931 -3.69835 180.246 57.4823 176.625 43.4343 TIMING: 137120 CPU: 432.557, 0.00309431/step Wall: 432.557, 0.00309431/step, 0.311907 hours remaining, 234.660156 MB of memory in use. ENERGY: 137120 3952.9438 20648.9756 14817.7337 236.0427 -203023.9817 3005.0762 118.2483 0.0000 52107.0084 -108137.9530 299.4597 -160244.9614 -107770.4772 299.5557 -34.7822 -12.7233 765422.6847 39.4060 39.7415 PRESSURE: 137160 -71.8145 23.8442 81.4372 44.1447 -379.852 -8.64716 -9.20457 -48.4479 -182.382 GPRESSURE: 137160 -39.3607 -10.4184 90.2403 55.8128 -293.801 -56.799 -15.9028 13.6516 -198.098 PRESSAVG: 137160 32.1677 17.5239 105.162 54.2275 -36.7739 64.9805 13.9506 45.3669 -38.0964 GPRESSAVG: 137160 39.6941 19.2136 112.377 58.5999 -37.4002 68.476 12.8279 51.9287 -44.5356 TIMING: 137160 CPU: 432.68, 0.00306834/step Wall: 432.68, 0.00306834/step, 0.309255 hours remaining, 234.660156 MB of memory in use. ENERGY: 137160 3996.7768 20555.4501 14830.5058 223.9750 -202697.6069 2782.2989 119.9900 0.0000 51953.1753 -108235.4352 298.5756 -160188.6105 -107874.4056 299.6361 -211.3496 -177.0866 766863.0927 -14.2342 -14.0805 PRESSURE: 137200 -155.629 -75.3588 274.816 -77.3764 -238.335 -40.1764 169.395 23.1194 -228.273 GPRESSURE: 137200 -196.995 -53.8245 252.561 -131.586 -224.363 -26.1228 161.279 7.4365 -150.135 PRESSAVG: 137200 19.0458 -80.1141 79.8623 -75.8375 -84.0306 96.5893 -12.098 115.635 -37.4593 GPRESSAVG: 137200 12.9511 -88.7549 76.0157 -76.8113 -80.3186 92.9984 -21.8119 110.72 -35.9202 TIMING: 137200 CPU: 432.803, 0.0030885/step Wall: 432.803, 0.0030885/step, 0.311252 hours remaining, 234.660156 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: 137200 3989.8822 20513.4612 14819.3047 246.3894 -202880.2694 2922.7532 111.9769 0.0000 52022.5706 -108253.9313 298.9744 -160276.5020 -107890.8510 298.6896 -207.4125 -190.4975 766733.3433 -34.1480 -34.4292 PRESSURE: 137240 250.845 -16.8447 241.692 -35.3129 315.53 242.972 159.949 234.3 187.73 GPRESSURE: 137240 241.282 -111.835 321.12 -30.5469 356.048 252.922 38.038 200.257 258.741 PRESSAVG: 137240 -18.8254 -116.181 128.362 -124.555 80.7299 54.0336 31.8829 86.1547 -27.4606 GPRESSAVG: 137240 -20.171 -105.52 127.962 -124.308 77.4674 49.5602 34.0955 90.8995 -23.6747 TIMING: 137240 CPU: 432.927, 0.00308822/step Wall: 432.927, 0.00308822/step, 0.31119 hours remaining, 234.660156 MB of memory in use. ENERGY: 137240 3956.8622 20465.8025 14828.7590 263.8739 -203734.8044 3682.2367 111.4230 0.0000 52023.5480 -108402.2991 298.9800 -160425.8471 -108038.1106 298.9849 251.3684 285.3566 765401.7723 11.4813 11.2072 PRESSURE: 137280 -124.26 -196.266 81.3987 -167.308 181.521 228.812 23.0437 157.2 -274.874 GPRESSURE: 137280 -52.3663 -177.427 67.9993 -159.761 121.451 215.406 -104.88 192.359 -220.748 PRESSAVG: 137280 -19.4794 -47.1723 -2.42154 -43.4222 65.9548 113.702 -69.98 60.4865 33.998 GPRESSAVG: 137280 -19.9417 -68.9337 -7.98253 -43.1808 69.1133 118.637 -69.9341 63.6768 31.8171 TIMING: 137280 CPU: 433.05, 0.00308383/step Wall: 433.05, 0.00308383/step, 0.310713 hours remaining, 234.660156 MB of memory in use. ENERGY: 137280 3947.0479 20445.8819 14755.6345 243.4447 -203086.1006 3111.2027 117.7958 0.0000 52062.8332 -108402.2599 299.2058 -160465.0932 -108034.6756 298.4143 -72.5375 -50.5546 767023.5369 26.8244 26.9962 PRESSURE: 137320 -145.201 -0.822644 136.17 -8.02285 89.1901 -135.901 85.0364 -232.183 65.5812 GPRESSURE: 137320 -94.9003 -13.0491 231.135 20.4273 54.1822 -164.44 128.068 -190.145 146.919 PRESSAVG: 137320 -30.8348 -141.03 139.7 -130.99 5.9136 11.5384 89.9556 -74.2283 -91.4788 GPRESSAVG: 137320 -28.2415 -125.364 145.382 -122.65 5.32827 4.75862 92.9411 -73.464 -94.2032 TIMING: 137320 CPU: 433.174, 0.00309257/step Wall: 433.174, 0.00309257/step, 0.311559 hours remaining, 234.660156 MB of memory in use. ENERGY: 137320 3969.2594 20368.5679 14800.4692 228.4084 -203035.2001 3135.0498 112.1344 0.0000 51933.9060 -108487.4049 298.4649 -160421.3109 -108110.3229 297.7528 3.1901 35.4002 767037.2732 -38.8000 -39.0388 PRESSURE: 137360 449.499 -17.9648 174.532 -40.212 -44.2463 221.878 112.973 104.872 98.0361 GPRESSURE: 137360 433.138 -206.508 167.923 -69.4083 97.4661 133.352 108.56 82.5834 45.7656 PRESSAVG: 137360 146.438 -113.598 -4.27484 -127.674 2.45279 93.0663 -66.5942 -11.2427 2.56827 GPRESSAVG: 137360 140.282 -130.928 -5.78561 -142.616 9.4878 99.7298 -57.1031 -18.6905 2.52961 TIMING: 137360 CPU: 433.297, 0.00308915/step Wall: 433.297, 0.00308915/step, 0.311181 hours remaining, 234.660156 MB of memory in use. ENERGY: 137360 3970.3745 20475.2008 14827.0991 276.6525 -203662.1609 3375.6471 105.3058 0.0000 52166.2383 -108465.6429 299.8001 -160631.8812 -108086.4373 298.5723 167.7630 192.1232 766116.6089 50.4865 50.7666 PRESSURE: 137400 460.34 -126.302 -223.4 -115.492 161.288 22.2851 -273.497 -100.154 471.383 GPRESSURE: 137400 442.464 -112.991 -273.879 -158.97 199.1 -4.59498 -208.108 8.77754 547.718 PRESSAVG: 137400 -59.1404 -30.7454 13.5565 -37.7504 -11.1238 38.8156 -41.9089 -75.3428 32.0602 GPRESSAVG: 137400 -55.0817 -12.7879 15.8828 -26.589 -15.9031 33.2201 -55.8123 -64.5971 31.0264 TIMING: 137400 CPU: 433.421, 0.00308454/step Wall: 433.421, 0.00308454/step, 0.310682 hours remaining, 234.660156 MB of memory in use. ENERGY: 137400 3994.7324 20500.6122 14787.7146 241.2755 -203411.4385 3368.5835 110.6787 0.0000 51952.6188 -108455.2228 298.5724 -160407.8416 -108099.7542 298.7409 364.3370 396.4272 765473.0730 -12.7347 -13.3194 PRESSURE: 137440 184.665 -84.8192 32.2025 -120.927 -187.914 -35.4096 24.5263 -82.0936 -122.469 GPRESSURE: 137440 303.924 -2.53278 16.72 -225.586 -143.96 -114.786 -72.1609 -143.517 -204.07 PRESSAVG: 137440 47.3456 0.616895 -2.1989 -9.99882 -51.1376 -106.726 -30.7393 -187.654 -34.6027 GPRESSAVG: 137440 53.0062 5.57507 0.702079 -25.593 -57.2799 -99.8347 -30.8194 -196.295 -31.7943 TIMING: 137440 CPU: 433.545, 0.00310134/step Wall: 433.545, 0.00310134/step, 0.31234 hours remaining, 234.660156 MB of memory in use. ENERGY: 137440 3950.3305 20635.7077 14826.7341 266.4132 -203331.6875 3192.6458 116.5510 0.0000 51872.3680 -108470.9372 298.1112 -160343.3051 -108115.1649 298.3563 -41.9060 -14.7020 764608.8402 -12.7982 -12.0227 PRESSURE: 137480 167.2 -27.7508 73.6219 -83.8356 -226.672 -243.647 164.42 -257.484 -421.697 GPRESSURE: 137480 165.494 129.263 72.3092 -189.44 -244.537 -210.703 181.392 -341.995 -331.889 PRESSAVG: 137480 54.5747 -0.325066 -43.7773 -46.0189 81.9846 -50.8098 -0.217429 -85.0586 68.4306 GPRESSAVG: 137480 45.3408 -2.29266 -49.1943 -30.7075 90.5584 -58.8495 4.35962 -91.4593 65.7414 TIMING: 137480 CPU: 433.668, 0.00308664/step Wall: 433.668, 0.00308664/step, 0.310825 hours remaining, 234.679688 MB of memory in use. ENERGY: 137480 4069.0075 20468.9502 14829.3097 242.3599 -202961.7917 2798.0793 118.1037 0.0000 51989.6947 -108446.2865 298.7855 -160435.9813 -108089.8215 299.1859 -160.3895 -136.9773 765305.8125 68.3300 67.2135 PRESSURE: 137520 -218.161 81.4117 233.879 -6.70197 -119.767 -130.314 299.559 -49.262 -147.551 GPRESSURE: 137520 -123.066 20.4486 276.101 -40.8642 -138.065 -63.307 230.124 -92.9872 -139.02 PRESSAVG: 137520 -39.1854 5.3672 40.7868 -66.1469 -12.58 -48.6287 125.23 -11.8784 0.217223 GPRESSAVG: 137520 -41.7551 4.70129 41.7401 -73.3907 -9.80636 -42.2335 127.942 -14.7305 2.34885 TIMING: 137520 CPU: 433.792, 0.0030839/step Wall: 433.792, 0.0030839/step, 0.310514 hours remaining, 234.679688 MB of memory in use. ENERGY: 137520 3985.0933 20374.1504 14784.0674 257.3111 -203009.1252 2974.4466 124.5795 0.0000 52064.4319 -108445.0450 299.2150 -160509.4769 -108081.6525 298.6422 -161.8265 -133.3838 765366.2482 -17.1827 -16.4042 PRESSURE: 137560 -279.696 125.123 23.7149 47.2635 -426.355 -183.955 -1.16688 -38.178 -278.662 GPRESSURE: 137560 -281.483 162.726 42.3122 -38.0981 -382.167 -160.204 -50.8122 73.3618 -244.986 PRESSAVG: 137560 71.5437 77.5982 27.9641 -5.18414 -81.6973 -107.728 54.5998 5.97888 15.0123 GPRESSAVG: 137560 81.574 76.4541 36.1594 -8.71768 -88.6959 -106.863 49.7683 8.97641 11.1825 TIMING: 137560 CPU: 433.915, 0.00308072/step Wall: 433.915, 0.00308073/step, 0.310161 hours remaining, 234.679688 MB of memory in use. ENERGY: 137560 3936.2770 20448.4397 14794.8944 257.2914 -202751.8104 2671.6476 121.4381 0.0000 52054.1684 -108467.6538 299.1560 -160521.8222 -108089.7649 297.8709 -328.2377 -302.8790 767022.0954 1.6196 1.3535 PRESSURE: 137600 133.76 -74.5296 244.202 -105.971 -222.13 -46.4643 113.303 94.8152 242.088 GPRESSURE: 137600 160.286 -17.8185 207.134 -64.574 -151.706 0.101595 81.4342 27.5335 247.207 PRESSAVG: 137600 1.83264 -79.4604 172.798 -137.877 -17.0624 -128.749 97.2861 28.2873 -38.6024 GPRESSAVG: 137600 -9.79932 -80.0308 161.934 -126.667 -11.0571 -127.826 102.03 38.9731 -34.5484 TIMING: 137600 CPU: 434.038, 0.00307858/step Wall: 434.038, 0.00307858/step, 0.30991 hours remaining, 234.679688 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: 137600 3958.0457 20518.3148 14772.6545 253.3118 -203055.4952 3097.8869 119.4090 0.0000 51919.5687 -108416.3039 298.3825 -160335.8725 -108055.3636 298.1153 51.2391 85.2624 765430.7029 -17.9441 -18.4683 PRESSURE: 137640 -31.7282 40.0976 197.183 52.2794 116.946 -159.811 49.5696 -68.1163 -177.523 GPRESSURE: 137640 -59.1838 -27.0916 161.231 -16.5937 142.684 -69.3873 -8.13196 -100.308 -119.699 PRESSAVG: 137640 49.1855 -57.0378 162.581 -62.9571 4.19082 -129.454 9.16966 -3.84345 4.83027 GPRESSAVG: 137640 58.8169 -60.4345 162.997 -72.4785 -2.02438 -130.956 6.57915 -6.2256 2.36834 TIMING: 137640 CPU: 434.162, 0.00309439/step Wall: 434.162, 0.00309438/step, 0.311467 hours remaining, 234.679688 MB of memory in use. ENERGY: 137640 4026.5053 20471.4629 14787.3523 230.5412 -202970.7109 2958.3530 115.6974 0.0000 51875.6899 -108505.1089 298.1303 -160380.7987 -108137.3148 298.1127 -30.7683 -12.0662 765565.9942 19.4022 19.7203 PRESSURE: 137680 92.0134 -103.885 23.9599 -23.939 -301.682 198.333 -53.9987 151.718 -113.867 GPRESSURE: 137680 89.6118 -41.5306 51.83 154.337 -274.996 125.413 13.6632 188.597 -28.531 PRESSAVG: 137680 19.8483 -36.7873 204.937 7.12609 -46.7996 23.033 82.3649 34.8931 -5.29833 GPRESSAVG: 137680 12.9711 -31.6782 201.719 13.5077 -43.0655 17.406 84.819 27.1047 -3.58502 TIMING: 137680 CPU: 434.285, 0.00308583/step Wall: 434.285, 0.00308583/step, 0.310572 hours remaining, 234.679688 MB of memory in use. ENERGY: 137680 3995.4837 20435.5131 14774.5465 236.9937 -203252.8989 3113.1647 112.6144 0.0000 52023.1667 -108561.4162 298.9779 -160584.5829 -108197.8255 298.4035 -107.8450 -71.3050 766547.4850 -10.7499 -11.2265 PRESSURE: 137720 -105.859 33.3214 -72.4376 93.7516 23.9762 -71.6597 -38.4152 -189.362 -283.256 GPRESSURE: 137720 -0.856646 20.2765 -67.3343 48.5233 69.1682 -42.0288 -32.1823 -98.4295 -353.453 PRESSAVG: 137720 86.6289 -61.2171 35.8435 13.9312 -53.6024 114.199 15.6825 28.8365 21.3993 GPRESSAVG: 137720 93.8758 -66.7839 41.3767 16.8403 -56.503 119.275 20.8054 31.9022 20.8036 TIMING: 137720 CPU: 434.409, 0.00310717/step Wall: 434.409, 0.00310717/step, 0.312685 hours remaining, 234.679688 MB of memory in use. ENERGY: 137720 4030.2471 20437.5297 14731.5996 272.9011 -203131.3375 3004.6530 108.1012 0.0000 52015.8710 -108530.4347 298.9359 -160546.3058 -108163.5728 298.4674 -121.7128 -95.0471 765454.6805 18.1419 19.3921 PRESSURE: 137760 35.2551 24.2915 106.608 56.8563 114.497 54.0008 166.116 -18.5128 -203.649 GPRESSURE: 137760 31.5045 -52.6698 73.847 50.0287 75.5513 80.1931 149.914 -48.6378 -66.5919 PRESSAVG: 137760 84.6332 -72.7761 -43.8179 -28.961 21.8207 103.223 9.36254 -8.36467 -46.615 GPRESSAVG: 137760 84.4156 -67.4233 -47.0942 -30.7187 24.4707 102.191 4.88364 0.235778 -50.7897 TIMING: 137760 CPU: 434.533, 0.00309256/step Wall: 434.533, 0.00309256/step, 0.31118 hours remaining, 234.679688 MB of memory in use. ENERGY: 137760 3945.0263 20481.8499 14800.0160 254.5427 -202901.7951 2967.5931 107.0758 0.0000 51818.6034 -108527.0878 297.8022 -160345.6913 -108163.9140 298.3159 -17.9654 13.4879 766354.9317 19.9463 19.3656 PRESSURE: 137800 -108.969 -98.5387 178.338 -40.1136 81.9511 -92.8459 190.997 -111.529 190.736 GPRESSURE: 137800 46.5211 -124.19 170.612 38.4526 125.804 -119.648 99.7001 -14.0241 67.4354 PRESSAVG: 137800 -33.8824 11.2622 54.9264 60.2575 0.119725 54.3143 91.9849 16.8297 -33.2424 GPRESSAVG: 137800 -37.8647 7.5442 53.5798 64.0508 5.25204 51.124 95.197 13.5115 -34.0207 TIMING: 137800 CPU: 434.656, 0.0030781/step Wall: 434.656, 0.0030781/step, 0.309691 hours remaining, 234.679688 MB of memory in use. ENERGY: 137800 3970.6178 20319.5319 14796.1636 236.1093 -202700.9340 2855.8293 110.4178 0.0000 51953.8410 -108458.4233 298.5794 -160412.2644 -108086.8742 297.9850 54.5727 79.9200 766827.5858 -22.3350 -22.2111 PRESSURE: 137840 321.47 -203.854 172.72 -162.26 283.638 91.6639 197.488 114.544 -309.086 GPRESSURE: 137840 353.428 -201.013 206.311 -224.669 272.068 103.968 193.019 77.4474 -243.127 PRESSAVG: 137840 81.5267 -6.99294 108.609 43.5984 7.60056 9.19175 134.59 12.4301 -4.55086 GPRESSAVG: 137840 85.0161 -3.97967 113.932 34.8917 -1.3216 9.18578 123.549 11.7605 -0.557369 TIMING: 137840 CPU: 434.78, 0.00308965/step Wall: 434.78, 0.00308965/step, 0.310819 hours remaining, 234.679688 MB of memory in use. ENERGY: 137840 4002.6080 20427.8853 14805.1483 269.5259 -203130.8103 3129.7146 121.9110 0.0000 51946.0202 -108427.9970 298.5345 -160374.0173 -108063.3978 298.0350 98.6741 127.4565 766641.9127 28.1921 27.7124 PRESSURE: 137880 149.382 -139.032 -56.9883 -143.434 -47.7312 -94.379 -44.1661 -3.13894 25.6045 GPRESSURE: 137880 131.168 -119.44 -61.635 -58.7755 -2.70588 13.189 -79.8088 -177.218 91.8004 PRESSAVG: 137880 157.206 -73.4452 -40.6002 -51.7282 -103.247 -21.6758 -21.6789 32.2987 5.09298 GPRESSAVG: 137880 151.384 -71.0268 -42.9624 -46.1031 -96.3689 -11.8982 -12.7367 25.6668 4.44498 TIMING: 137880 CPU: 434.904, 0.00310032/step Wall: 434.904, 0.00310032/step, 0.311858 hours remaining, 234.679688 MB of memory in use. ENERGY: 137880 3985.9133 20623.8484 14871.4940 248.3023 -202808.6919 2960.7060 120.1549 0.0000 51578.6324 -108419.6406 296.4231 -159998.2731 -108067.0954 298.3350 42.4186 73.4209 766737.7321 19.6841 19.8199 PRESSURE: 137920 -48.7764 45.4067 165.496 53.4666 9.51763 123.386 186.863 162.749 -50.2886 GPRESSURE: 137920 -85.6988 -126.067 162.033 105.318 24.0563 86.0482 128.299 -1.59232 57.5997 PRESSAVG: 137920 36.4145 -10.9357 125.857 -14.208 46.7613 16.0506 144.921 94.8274 46.7636 GPRESSAVG: 137920 43.6013 -21.5253 128.423 -10.8873 36.276 8.8493 132.31 98.1922 48.2447 TIMING: 137920 CPU: 435.028, 0.00310063/step Wall: 435.028, 0.00310063/step, 0.311854 hours remaining, 234.679688 MB of memory in use. ENERGY: 137920 3928.1908 20396.0099 14859.8640 258.6971 -202972.0589 3050.3496 116.2419 0.0000 51889.5907 -108473.1148 298.2102 -160362.7054 -108117.2114 298.1074 -29.8491 -1.3476 766101.0611 43.3131 42.7073 PRESSURE: 137960 -8.04612 0.116657 240.073 -6.68246 -287.588 -53.9642 210.368 -13.567 5.14093 GPRESSURE: 137960 26.6845 50.5264 209.114 8.04217 -124.096 12.2822 266.679 -124.953 -114.369 PRESSAVG: 137960 33.5108 -1.39458 28.3453 3.06063 -42.6733 -70.8167 13.7395 -28.8276 43.3596 GPRESSAVG: 137960 27.4014 9.66972 21.7439 -3.48073 -34.1195 -68.4427 20.8663 -29.8564 41.4673 TIMING: 137960 CPU: 435.152, 0.0031095/step Wall: 435.152, 0.0031095/step, 0.312712 hours remaining, 234.679688 MB of memory in use. ENERGY: 137960 3909.4816 20589.9050 14867.1781 255.0311 -203213.9310 3174.4288 113.3387 0.0000 51883.5697 -108420.9979 298.1756 -160304.5676 -108050.2753 298.2692 -96.8311 -70.5933 765612.7697 11.3990 11.5831 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 -198.589 -77.3424 134.447 -95.5258 29.9263 117.755 164.914 103.463 -290.752 GPRESSURE: 138000 -119.637 -58.6505 55.5609 -257.896 -64.781 108.149 205.481 70.27 -194.078 PRESSAVG: 138000 44.9958 -30.0791 83.2226 -49.1943 74.5567 -55.7865 78.5418 -45.6358 -0.710137 GPRESSAVG: 138000 43.4964 -36.8751 85.312 -40.9941 73.2942 -57.5928 94.9962 -44.3654 1.50819 TIMING: 138000 CPU: 435.323, 0.00427097/step Wall: 435.323, 0.00427097/step, 0.429469 hours remaining, 234.679688 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: 138000 3948.5156 20555.4378 14781.2688 223.5178 -202878.0811 2829.1838 115.3354 0.0000 51988.7201 -108436.1018 298.7799 -160424.8219 -108065.7386 298.2733 -153.1384 -126.1654 766006.4869 39.6141 39.4329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 PRESSURE: 138040 -302.302 -163.19 -233.605 -134.182 -328.471 -80.0456 -109.141 -95.3278 -56.149 GPRESSURE: 138040 -247.588 -130.264 -230.886 -56.6739 -285.598 -51.618 -57.0458 -44.0297 -80.282 PRESSAVG: 138040 -141.199 -3.87579 -111.642 3.03766 84.5635 -9.00875 -30.4083 -28.0193 15.4865 GPRESSAVG: 138040 -134.217 -8.31926 -114.344 -1.02114 77.8202 -14.3958 -40.3645 -20.7184 13.4157 TIMING: 138040 CPU: 435.45, 0.00318447/step Wall: 435.45, 0.00318447/step, 0.320181 hours remaining, 234.679688 MB of memory in use. ENERGY: 138040 3942.7098 20383.4868 14836.3772 290.0357 -202658.8083 2822.9008 113.4843 0.0000 51855.0929 -108414.7208 298.0119 -160269.8137 -108045.5376 298.2386 -228.9739 -204.4892 765447.3440 -13.7162 -14.3270 PRESSURE: 138080 -471.822 -164.583 -91.8723 -120.876 -320.162 -23.5609 46.7603 -72.919 -386.87 GPRESSURE: 138080 -380.036 -197.401 -147.368 -54.927 -328.421 -4.50174 32.97 -54.6404 -385.298 PRESSAVG: 138080 -105.414 -11.1435 -134.883 23.0734 93.7649 -121.835 9.8098 -142.676 -55.0356 GPRESSAVG: 138080 -115.815 -9.01804 -133.618 23.6481 99.9852 -120.959 3.12024 -136.171 -50.5202 TIMING: 138080 CPU: 435.575, 0.00311087/step Wall: 435.575, 0.00311087/step, 0.312746 hours remaining, 234.679688 MB of memory in use. ENERGY: 138080 4023.4024 20527.9971 14823.8782 240.1381 -202774.6476 2794.5552 118.4449 0.0000 51756.8896 -108489.3420 297.4476 -160246.2315 -108119.6541 297.3355 -392.9513 -364.5850 766883.6044 -22.2282 -22.1167 PRESSURE: 138120 43.8162 -54.3996 -85.3685 -17.3772 -152.802 -160.598 50.2426 -203.496 -87.5544 GPRESSURE: 138120 51.6168 -29.2414 -45.0168 -17.8496 -106.079 -109.714 24.0582 -147.338 -86.2588 PRESSAVG: 138120 13.4751 -37.2189 -14.4957 8.24522 -135.16 16.7616 118.8 -40.2497 75.0583 GPRESSAVG: 138120 23.5781 -39.548 -24.4497 10.299 -137.348 19.8235 121.259 -48.0119 66.4722 TIMING: 138120 CPU: 435.698, 0.0030807/step Wall: 435.698, 0.0030807/step, 0.309678 hours remaining, 234.679688 MB of memory in use. ENERGY: 138120 3922.0242 20585.3920 14851.9136 251.6806 -202871.6927 3029.9833 115.1851 0.0000 51664.4823 -108451.0315 296.9165 -160115.5138 -108089.4856 297.3700 -65.5133 -46.9070 766849.3328 -15.5423 -15.7658 PRESSURE: 138160 26.822 -41.5737 -185.605 -33.837 63.1258 -239.447 -62.6073 -294.967 -326.505 GPRESSURE: 138160 13.4632 -39.8278 -174.341 -14.8296 115.99 -223.697 -5.77594 -187.546 -298.579 PRESSAVG: 138160 -59.3483 -145.296 -217.618 -122.688 49.1624 -44.7796 -80.1096 -100.281 -19.9395 GPRESSAVG: 138160 -60.7956 -144.142 -193.104 -122.44 49.0566 -45.1626 -76.0973 -104.106 -18.1335 TIMING: 138160 CPU: 435.822, 0.00308892/step Wall: 435.822, 0.00308893/step, 0.310471 hours remaining, 234.679688 MB of memory in use. ENERGY: 138160 3978.1365 20641.7369 14838.9983 253.1491 -203315.6328 3237.4245 105.9836 0.0000 51934.4017 -108325.8022 298.4677 -160260.2039 -107971.0244 298.3608 -78.8523 -56.3755 765966.6639 -10.0418 -9.9575 PRESSURE: 138200 -71.92 -65.8319 -130.286 -70.4057 -186.49 184.229 -46.8037 215.599 29.9934 GPRESSURE: 138200 25.2206 -137.948 -69.2058 -82.2016 -137.347 207.407 -142.051 128.707 -32.0312 PRESSAVG: 138200 -5.32299 -97.1992 -117.645 -97.1588 13.7141 44.3875 -13.7263 19.915 -46.3866 GPRESSAVG: 138200 -6.62068 -98.9749 -130.246 -104.297 17.8626 36.1104 -17.5711 20.2444 -49.823 TIMING: 138200 CPU: 435.945, 0.00307034/step Wall: 435.945, 0.00307034/step, 0.308569 hours remaining, 234.679688 MB of memory in use. ENERGY: 138200 3932.3203 20629.9257 14825.2371 253.7451 -203288.0868 3294.6731 108.3902 0.0000 51854.4994 -108389.2960 298.0085 -160243.7954 -108034.4607 298.6553 -76.1389 -48.0524 766719.9987 -12.6651 -12.8604 PRESSURE: 138240 193.701 48.9414 -158.805 32.4157 36.0681 -139.481 -131.758 -76.8144 -317.006 GPRESSURE: 138240 183.511 73.8181 -109.699 120.408 -15.0501 -216.342 -15.6669 12.6666 -164.564 PRESSAVG: 138240 84.8519 29.9722 -117.942 14.6302 -1.2171 -17.2545 -63.7532 43.224 -33.9948 GPRESSAVG: 138240 90.0762 32.0883 -112.005 29.7466 -6.00044 -10.2747 -66.8937 40.2734 -33.6864 TIMING: 138240 CPU: 436.068, 0.00307951/step Wall: 436.068, 0.00307951/step, 0.309457 hours remaining, 234.679688 MB of memory in use. ENERGY: 138240 4007.5351 20387.2600 14801.5746 263.0819 -203271.3324 3375.6616 111.2039 0.0000 51972.3577 -108352.6576 298.6859 -160325.0154 -107978.9477 298.4354 -29.0790 1.2989 766349.5288 16.5467 16.7965 PRESSURE: 138280 -409.199 -67.4645 -14.6808 -75.0884 -112.681 -194.219 -16.2089 -123.612 -65.9479 GPRESSURE: 138280 -309.223 -166.573 85.2891 -59.5968 -98.7133 -132.262 2.02461 -176.779 -108.734 PRESSAVG: 138280 6.48971 -30.5577 -9.68846 -38.0677 -17.4039 -29.8547 5.87395 33.9563 -68.5391 GPRESSAVG: 138280 -1.99632 -20.5623 -14.9653 -60.6753 -15.8551 -28.667 19.194 43.9266 -63.4603 TIMING: 138280 CPU: 436.191, 0.00308377/step Wall: 436.191, 0.00308378/step, 0.309851 hours remaining, 234.679688 MB of memory in use. ENERGY: 138280 4081.1292 20397.3530 14761.9343 247.0587 -202814.4494 3020.0423 120.7127 0.0000 51885.1554 -108301.0637 298.1847 -160186.2191 -107928.8947 298.5179 -195.9425 -172.2231 767770.6040 -26.4844 -27.1039 PRESSURE: 138320 -62.1024 248.526 -12.0151 289.112 -84.3384 53.3547 20.4887 87.734 -326.944 GPRESSURE: 138320 -17.493 358.657 16.3928 282.981 -47.4026 53.7956 35.6647 59.9192 -329.614 PRESSAVG: 138320 -119.8 -4.13283 63.8274 11.3995 58.2828 -71.7268 63.5657 -8.31519 -10.1456 GPRESSAVG: 138320 -116.643 -11.9591 65.295 18.592 62.3623 -68.1163 48.435 -19.0093 -15.013 TIMING: 138320 CPU: 436.314, 0.00307717/step Wall: 436.314, 0.00307717/step, 0.309153 hours remaining, 234.679688 MB of memory in use. ENERGY: 138320 3996.6277 20496.1046 14797.7603 291.0433 -202956.7772 2992.3904 110.1247 0.0000 51995.5153 -108277.2109 298.8189 -160272.7262 -107911.5180 298.1612 -157.7950 -131.5033 768646.8058 -23.8876 -23.0980 PRESSURE: 138360 -449.017 -267.809 -294.857 -251.241 -18.0852 141.508 -206.421 139.856 78.2546 GPRESSURE: 138360 -362.192 -260.269 -267.766 -221.944 -64.7221 206.041 -217.956 120.605 106.137 PRESSAVG: 138360 16.7656 -26.5051 -111.513 1.49117 -32.2902 -25.8174 -42.4564 -20.7732 97.4127 GPRESSAVG: 138360 16.224 -31.2175 -123.928 4.88442 -38.7732 -32.1697 -29.2823 -16.8088 102.198 TIMING: 138360 CPU: 436.438, 0.00309027/step Wall: 436.438, 0.00309027/step, 0.310435 hours remaining, 234.679688 MB of memory in use. ENERGY: 138360 3858.6820 20439.3407 14810.5375 243.2878 -202907.2779 3137.4741 105.1437 0.0000 52035.6994 -108277.1127 299.0499 -160312.8121 -107905.3886 298.9368 -129.6157 -106.9255 768225.5426 27.2960 26.5495 PRESSURE: 138400 224.486 53.2139 160.485 72.3799 185.705 102.289 221.439 109.32 497.412 GPRESSURE: 138400 215.66 115.349 173.028 105.359 298.741 111.089 252.425 154.446 495.714 PRESSAVG: 138400 -66.5115 -25.384 -4.5241 -7.96563 56.4494 16.4532 69.7966 17.5771 -23.1282 GPRESSAVG: 138400 -63.2204 -11.7946 6.5011 -17.5913 56.7607 13.3801 62.7523 17.4378 -25.4291 TIMING: 138400 CPU: 436.561, 0.00307679/step Wall: 436.561, 0.00307679/step, 0.309047 hours remaining, 234.679688 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: 138400 3950.9935 20388.6673 14863.2395 255.6289 -203330.8136 3423.3175 109.6480 0.0000 51972.0124 -108367.3064 298.6839 -160339.3188 -108007.0634 298.4877 302.5345 336.7049 767918.3305 -11.0634 -10.6296 PRESSURE: 138440 34.8582 -46.7539 33.6067 7.55024 -115.255 -30.5464 50.5937 -102.425 82.7209 GPRESSURE: 138440 -13.1638 -157.003 -47.4574 65.3342 -68.1104 31.6671 97.8798 -76.7327 162.066 PRESSAVG: 138440 -92.6773 -56.6049 -64.1847 -19.5282 80.4735 9.95043 -25.8061 -14.7605 -18.5387 GPRESSAVG: 138440 -99.5648 -70.5881 -67.3281 -10.5887 82.0881 25.5058 -18.1367 -11.6452 -13.9434 TIMING: 138440 CPU: 436.685, 0.00309349/step Wall: 436.685, 0.00309349/step, 0.310689 hours remaining, 234.679688 MB of memory in use. ENERGY: 138440 4034.5709 20478.5099 14847.9598 254.5080 -203333.7398 3208.5608 116.8302 0.0000 52068.9572 -108323.8430 299.2410 -160392.8003 -107960.8827 299.0543 0.7745 26.9305 767580.3211 -10.2475 -10.4734 PRESSURE: 138480 124.423 -224.346 -125.644 -179.529 220.376 35.134 -111.148 -78.6244 -132.218 GPRESSURE: 138480 149.934 -146.241 -86.7337 -150.117 239.472 90.7343 -184.966 -65.8123 -110.716 PRESSAVG: 138480 -23.4492 -45.4331 -31.3727 0.981785 69.1987 156.744 -20.7289 52.4029 -16.0205 GPRESSAVG: 138480 -21.8017 -52.3797 -28.1252 6.5742 70.4206 147.903 -27.9207 50.8804 -18.7406 TIMING: 138480 CPU: 436.809, 0.00309859/step Wall: 436.809, 0.00309859/step, 0.311168 hours remaining, 234.679688 MB of memory in use. ENERGY: 138480 3970.1826 20469.4813 14738.5419 222.0964 -203171.3611 3200.2382 112.4169 0.0000 52136.5811 -108321.8226 299.6296 -160458.4036 -107954.0277 298.4428 70.8602 92.8968 767903.4585 9.9097 9.9594 PRESSURE: 138520 -357.246 158.129 69.5514 176.828 98.1048 -43.3071 43.2936 -196.421 98.1108 GPRESSURE: 138520 -276.731 176.05 -38.8617 94.27 149.183 -61.8659 -69.5477 -174.17 53.5826 PRESSAVG: 138520 -166.089 -86.2194 32.2158 -54.4047 44.9449 113.778 15.0547 -18.0601 31.3768 GPRESSAVG: 138520 -166.004 -68.3621 35.7426 -58.3672 46.4141 104.985 15.1074 -21.9358 32.1792 TIMING: 138520 CPU: 436.932, 0.00309861/step Wall: 436.932, 0.00309861/step, 0.311135 hours remaining, 234.679688 MB of memory in use. ENERGY: 138520 3971.7320 20529.7527 14840.2424 243.8122 -203106.2224 3149.4647 116.1307 0.0000 51992.3359 -108262.7519 298.8007 -160255.0878 -107900.7739 298.3480 -53.6768 -24.6552 767258.7270 -29.9224 -29.1368 PRESSURE: 138560 388.915 114.099 -48.7584 78.6269 -41.019 133.249 -52.1874 15.3229 -17.1288 GPRESSURE: 138560 331.778 65.1158 -0.327529 -46.9396 42.3361 128.781 -53.9859 91.3952 30.6844 PRESSAVG: 138560 32.0455 -63.8991 13.6462 -66.3833 -14.8815 63.1278 14.2515 -98.1649 46.4689 GPRESSAVG: 138560 29.6059 -62.314 11.3564 -78.2432 -13.5685 77.4046 11.7139 -99.0882 46.513 TIMING: 138560 CPU: 437.057, 0.00311798/step Wall: 437.057, 0.00311797/step, 0.313045 hours remaining, 234.679688 MB of memory in use. ENERGY: 138560 3979.9748 20385.9975 14860.9819 259.9971 -203298.4268 3284.3622 109.1324 0.0000 52152.1933 -108265.7877 299.7194 -160417.9810 -107895.7618 298.8881 110.2558 134.9328 766335.5798 21.2110 20.8501 PRESSURE: 138600 -153.081 175.015 -1.9578 91.6564 -275.225 -18.9191 42.4176 -34.9704 -133.164 GPRESSURE: 138600 -92.6162 121.45 -48.3053 164.482 -221.925 49.028 -0.456148 23.3018 -140.489 PRESSAVG: 138600 51.1038 2.20437 33.1647 -60.6145 -37.8304 117.238 49.1759 70.0142 -26.2575 GPRESSAVG: 138600 57.1265 3.27414 36.9337 -52.2039 -39.1462 106.162 57.5468 75.9472 -29.4119 TIMING: 138600 CPU: 437.181, 0.00309628/step Wall: 437.181, 0.00309628/step, 0.310832 hours remaining, 234.679688 MB of memory in use. ENERGY: 138600 4020.8079 20421.3490 14781.1792 243.3596 -202998.9782 3158.9048 112.5066 0.0000 52056.3843 -108204.4868 299.1688 -160260.8711 -107836.6746 299.3788 -187.1568 -151.6767 766998.6751 -4.3280 -3.8105 PRESSURE: 138640 -145.838 106.062 -220.865 -1.64658 302.729 -214.36 -92.4374 -247.461 227.54 GPRESSURE: 138640 -75.0944 52.3241 -176.52 -79.1014 376.693 -222.68 -61.8169 -244.384 145.787 PRESSAVG: 138640 -13.4669 49.8737 -23.2447 -53.239 -3.59826 -107.274 60.1835 -129.762 -15.9384 GPRESSAVG: 138640 -19.4294 39.0772 -24.9962 -55.0933 -3.35826 -113.172 49.3822 -127.315 -12.8723 TIMING: 138640 CPU: 437.304, 0.00308177/step Wall: 437.304, 0.00308176/step, 0.309341 hours remaining, 234.679688 MB of memory in use. ENERGY: 138640 3970.5631 20615.0579 14809.1446 246.6091 -203302.5266 3311.9825 113.4790 0.0000 52130.2882 -108105.4021 299.5935 -160235.6904 -107743.9359 299.3493 128.1437 149.1285 767528.6727 -11.0012 -11.8866 PRESSURE: 138680 477.693 119.225 -196.485 12.2711 281.257 -67.9776 3.08632 -37.2331 256.296 GPRESSURE: 138680 532.564 189.585 -153.127 53.1455 317.672 -34.1704 -9.88602 -11.0406 255.67 PRESSAVG: 138680 72.7421 111.263 -217.881 9.69162 -93.4278 -36.219 -44.8887 -37.7829 57.9348 GPRESSAVG: 138680 75.2522 115.917 -222.116 8.00104 -93.0681 -21.3259 -35.1308 -45.418 55.6846 TIMING: 138680 CPU: 437.428, 0.00308837/step Wall: 437.428, 0.00308837/step, 0.309969 hours remaining, 234.679688 MB of memory in use. ENERGY: 138680 3974.3754 20441.9924 14812.0408 265.8077 -203283.3736 3373.9093 115.0178 0.0000 52208.0985 -108092.1319 300.0407 -160300.2304 -107728.0339 299.6397 338.4154 368.6351 767773.5989 12.4164 12.6229 PRESSURE: 138720 362.308 162.337 -105.131 132.161 53.0338 -70.9275 46.1996 -55.5275 183.396 GPRESSURE: 138720 241.392 150.448 -111.069 -30.1081 171.951 -4.94018 93.573 -24.2185 263.369 PRESSAVG: 138720 -45.3172 49.5009 -193.981 -22.7798 69.8168 53.4134 -11.7264 67.7633 -60.3479 GPRESSAVG: 138720 -42.1633 52.3269 -191.257 -24.3669 69.2436 49.7662 -22.9425 78.5941 -62.6867 TIMING: 138720 CPU: 437.552, 0.0030927/step Wall: 437.552, 0.00309271/step, 0.31037 hours remaining, 234.679688 MB of memory in use. ENERGY: 138720 3909.7199 20671.0660 14860.4955 235.6780 -203265.4119 3444.3288 114.1950 0.0000 52012.0260 -108017.9027 298.9138 -160029.9287 -107656.5536 299.4853 199.5792 225.5705 767477.3976 -11.9494 -11.8688 PRESSURE: 138760 -317.882 -326.106 -13.9363 -285.283 186.184 -0.820087 63.6974 -25.6902 -7.38999 GPRESSURE: 138760 -241.798 -188.467 23.638 -213.384 212.819 65.8022 0.206591 -69.5089 -6.29251 PRESSAVG: 138760 -26.2087 -19.9422 -52.3236 -18.4092 -40.91 64.8664 71.6352 53.4302 -19.7283 GPRESSAVG: 138760 -27.0934 -16.881 -51.6394 -12.9059 -45.2387 64.7901 74.8539 35.9399 -15.7636 TIMING: 138760 CPU: 437.675, 0.00309232/step Wall: 437.675, 0.00309232/step, 0.310297 hours remaining, 234.679688 MB of memory in use. ENERGY: 138760 3986.0734 20525.0654 14862.3581 254.8438 -203201.7542 3329.0678 123.4040 0.0000 52146.4624 -107974.4793 299.6864 -160120.9417 -107616.6469 299.5481 -46.3625 -11.7571 767735.4253 -28.9490 -29.3652 PRESSURE: 138800 -501.686 -191.852 -118.175 -121.367 -46.7039 33.1828 -143.44 67.3119 406.226 GPRESSURE: 138800 -442.878 -109.461 -128.224 -176.161 0.441649 67.7861 -210.251 -57.9195 377.73 PRESSAVG: 138800 -1.11672 -150.142 -11.8417 -80.8923 30.3036 -0.376297 16.7102 6.26199 -3.86374 GPRESSAVG: 138800 -7.61619 -154.696 -15.5289 -80.6275 33.5805 0.220801 20.3828 9.21292 -1.64035 TIMING: 138800 CPU: 437.798, 0.00307225/step Wall: 437.798, 0.00307225/step, 0.308249 hours remaining, 234.679688 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: 138800 3989.2020 20568.4970 14880.0832 239.6232 -202986.0428 3002.4852 127.9979 0.0000 52138.3147 -108039.8395 299.6396 -160178.1543 -107671.2656 299.4037 -47.3880 -21.5691 767939.9168 8.4410 8.1080 PRESSURE: 138840 200.962 61.2686 243.483 124.657 12.5695 235.5 149.037 256.056 -309.465 GPRESSURE: 138840 180.548 45.8836 235.45 260.279 87.7658 215.984 148.236 356.171 -304.318 PRESSAVG: 138840 -29.8503 -37.5407 23.8718 28.3859 70.0292 25.4399 -39.4408 59.3225 26.0981 GPRESSAVG: 138840 -22.858 -37.2872 26.1534 26.1188 66.1643 22.0046 -43.7639 63.5426 23.598 TIMING: 138840 CPU: 437.922, 0.00309507/step Wall: 437.922, 0.00309507/step, 0.310504 hours remaining, 234.679688 MB of memory in use. ENERGY: 138840 3982.1630 20647.3276 14837.3336 252.2911 -203102.9643 3198.9157 120.7321 0.0000 51930.3147 -108133.8865 298.4442 -160064.2012 -107775.2568 299.6167 -31.9779 -12.0016 766628.8185 22.0924 22.3014 PRESSURE: 138880 -78.0795 -134.772 -118.491 -118.551 -50.5043 284.719 -176.526 246.183 -319.965 GPRESSURE: 138880 -39.5489 -197.411 -184.057 -108.14 2.35406 348.743 -129.678 237.052 -341.312 PRESSAVG: 138880 -78.2403 -34.5483 81.1199 5.69427 -73.2956 93.8982 -12.2089 86.5225 7.78608 GPRESSAVG: 138880 -80.6472 -38.7774 74.0447 11.9493 -72.8877 98.4272 -14.0982 79.9849 10.1329 TIMING: 138880 CPU: 438.046, 0.00309045/step Wall: 438.046, 0.00309045/step, 0.310006 hours remaining, 234.679688 MB of memory in use. ENERGY: 138880 4012.5396 20646.4292 14843.5686 250.2078 -203175.9776 3136.7585 129.1012 0.0000 51980.6498 -108176.7228 298.7335 -160157.3727 -107816.0168 299.2681 -149.5162 -126.1689 766357.6166 -47.9166 -47.8007 PRESSURE: 138920 -181.681 191.187 10.0455 207.131 -137.258 -134.2 7.80914 -168.12 82.4353 GPRESSURE: 138920 -112.393 167.576 13.6812 200.127 -52.2171 -154.096 -0.829786 -276.476 14.7751 PRESSAVG: 138920 6.06557 11.9182 -107.887 22.4214 9.46624 -63.1719 -127.738 -105.701 26.8994 GPRESSAVG: 138920 10.6642 -0.0726482 -103.26 14.9284 8.24142 -66.8572 -118.161 -100.094 22.344 TIMING: 138920 CPU: 438.17, 0.0031093/step Wall: 438.17, 0.0031093/step, 0.311863 hours remaining, 234.679688 MB of memory in use. ENERGY: 138920 3982.9842 20460.8276 14797.5795 263.9871 -203089.0743 3339.7663 116.3765 0.0000 51922.7103 -108204.8427 298.4005 -160127.5530 -107841.2767 298.5855 -78.8344 -49.9451 767059.0664 14.1437 13.7499 PRESSURE: 138960 252.143 126.727 -77.7846 117.122 -215.056 -103.351 -44.6477 -128.56 27.9501 GPRESSURE: 138960 184.204 102.098 -116.325 70.6666 -152.081 3.7454 4.56381 -99.1538 106.068 PRESSAVG: 138960 10.1513 -21.7331 -25.2084 -23.0387 57.3159 -26.4243 -5.98104 -53.7134 -72.1401 GPRESSAVG: 138960 5.80216 -5.87577 -24.8299 -20.7631 57.9166 -26.4099 -5.68061 -51.4881 -68.7333 TIMING: 138960 CPU: 438.294, 0.00310016/step Wall: 438.294, 0.00310016/step, 0.310912 hours remaining, 234.679688 MB of memory in use. ENERGY: 138960 3950.9192 20503.3594 14893.6678 242.8087 -203141.0462 3237.0370 120.1252 0.0000 51927.2751 -108265.8538 298.4268 -160193.1288 -107903.4219 299.2907 21.6791 46.0637 766271.2443 -1.5576 -1.6715 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 1.36249 -28.4581 -12.5036 -36.6021 139.182 -216.513 -15.2079 -218.94 79.4514 GPRESSURE: 139000 60.4826 -58.2766 -46.9533 61.3581 86.5348 -287.074 61.6664 -153.289 157.873 PRESSAVG: 139000 0.525676 -76.1702 40.0802 -86.5583 9.75157 -98.3042 58.4285 -123.828 -14.6248 GPRESSAVG: 139000 -4.2684 -83.3644 46.7932 -97.802 17.1804 -97.1926 42.1223 -126.184 -17.6955 TIMING: 139000 CPU: 438.476, 0.00455872/step Wall: 438.476, 0.00455872/step, 0.457138 hours remaining, 234.679688 MB of memory in use. ENERGY: 139000 3986.2695 20516.0936 14861.8674 252.0758 -203101.3076 3058.3070 120.1805 0.0000 52119.3732 -108187.1406 299.5308 -160306.5138 -107818.7796 298.6723 73.3321 101.6302 767274.9858 -1.4492 -1.5945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 PRESSURE: 139040 -347.269 -91.8104 74.8722 -93.1883 -142.937 -61.7433 133.827 -16.3239 -187.558 GPRESSURE: 139040 -336.509 -99.6263 96.2072 -236.517 -55.0204 4.70914 148.07 48.601 -210.691 PRESSAVG: 139040 -0.397361 -65.8548 -10.8022 -70.0146 39.619 30.4912 9.87782 46.4647 -14.0148 GPRESSAVG: 139040 7.2672 -55.6333 -14.3699 -58.8905 30.3132 25.5286 15.331 44.5773 -12.0779 TIMING: 139040 CPU: 438.603, 0.00317795/step Wall: 438.603, 0.00317795/step, 0.318643 hours remaining, 234.679688 MB of memory in use. ENERGY: 139040 3975.1373 20547.7972 14892.1554 246.4259 -202979.6902 3156.2727 109.6804 0.0000 51891.8315 -108160.3898 298.2231 -160052.2213 -107798.0856 298.5743 -225.9215 -200.7402 767189.5393 8.4023 8.5008 PRESSURE: 139080 -235.666 -161.479 -104.625 -147.602 -109.462 -124.357 3.11234 -30.5876 -349.62 GPRESSURE: 139080 -128.974 -213.234 -151.857 -94.2103 -73.1113 -160.697 39.7833 -159.402 -408.484 PRESSAVG: 139080 -3.08686 -131.128 -159.439 -121.283 47.4686 -130.144 -68.1566 -30.4494 -20.6569 GPRESSAVG: 139080 -2.6637 -140.763 -163.698 -129.562 48.6424 -128.669 -67.03 -24.0112 -23.7616 TIMING: 139080 CPU: 438.727, 0.00310135/step Wall: 438.727, 0.00310135/step, 0.310928 hours remaining, 234.679688 MB of memory in use. ENERGY: 139080 3992.8902 20522.6250 14845.1498 264.2515 -203089.4052 3076.6336 113.9383 0.0000 52105.7372 -108168.1796 299.4524 -160273.9169 -107805.5160 299.7891 -231.5827 -203.5232 766972.3924 7.9083 7.4057 PRESSURE: 139120 -0.11066 108.283 -195.917 79.5834 -178.393 -18.3802 -89.123 38.1505 45.3782 GPRESSURE: 139120 -80.6799 132.222 -216.173 49.8666 -16.5335 39.4583 -83.444 64.9403 54.5705 PRESSAVG: 139120 -7.92156 -97.9822 -194.386 -106.192 27.7081 -54.8002 -88.9 15.5666 -10.0145 GPRESSAVG: 139120 -14.4406 -97.6613 -189.782 -97.2105 30.8948 -60.0268 -92.802 13.6094 -7.14054 TIMING: 139120 CPU: 438.851, 0.0030767/step Wall: 438.851, 0.0030767/step, 0.308422 hours remaining, 234.679688 MB of memory in use. ENERGY: 139120 3942.9081 20494.2916 14911.3895 249.4800 -202761.1218 2872.1451 117.6979 0.0000 52075.3441 -108097.8654 299.2777 -160173.2095 -107745.8880 299.3584 -44.3750 -14.2143 766720.2834 3.2573 3.1046 PRESSURE: 139160 -234.169 157.314 -166.155 116.007 99.3507 165.388 -63.8855 135.15 272.254 GPRESSURE: 139160 -42.0545 263.432 -217.799 132.647 24.6017 87.0982 -36.5038 0.606393 235.367 PRESSAVG: 139160 -49.6162 22.3521 -168.173 -7.48165 -108.834 -97.1725 -63.0938 -86.2451 4.37702 GPRESSAVG: 139160 -48.4159 25.0182 -175.01 0.562277 -108.35 -89.0752 -50.3339 -89.9172 1.32822 TIMING: 139160 CPU: 438.974, 0.00309678/step Wall: 438.974, 0.00309678/step, 0.310401 hours remaining, 234.679688 MB of memory in use. ENERGY: 139160 3878.8379 20676.1812 14931.7619 230.6375 -202911.1993 2985.4232 124.4429 0.0000 51900.2306 -108183.6841 298.2713 -160083.9147 -107829.1947 299.0409 45.8119 72.6379 766782.5207 -51.3576 -51.8126 PRESSURE: 139200 -132.396 66.6598 -297.092 47.7576 10.7221 188.113 -198.105 173.873 -406.421 GPRESSURE: 139200 -107.209 166.275 -268.953 -81.0613 12.5461 262.166 -85.3304 57.9983 -360.169 PRESSAVG: 139200 21.9559 24.2969 -96.9795 -9.29601 -11.0018 152.718 9.15791 116.11 14.369 GPRESSAVG: 139200 19.2862 30.1068 -92.324 -21.9937 -15.6626 146.137 2.89194 119.142 22.0341 TIMING: 139200 CPU: 439.098, 0.00308592/step Wall: 439.098, 0.00308593/step, 0.309279 hours remaining, 234.679688 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: 139200 3947.2976 20607.0530 14898.8082 241.4767 -202999.0046 2897.1808 117.3323 0.0000 52125.4162 -108164.4398 299.5655 -160289.8560 -107801.3865 298.5763 -176.0315 -151.6107 766904.5193 8.4410 8.5526 PRESSURE: 139240 -30.0535 -7.63425 -160.256 -42.1772 -296.63 -54.6801 -109.309 -32.577 -182.747 GPRESSURE: 139240 56.0161 -137.498 -72.5267 61.0665 -284.266 -53.9179 -235.92 61.525 -204.2 PRESSAVG: 139240 59.5312 -35.8934 -72.8245 -61.6752 -74.7821 -51.5882 4.27979 -39.7338 -0.520224 GPRESSAVG: 139240 69.7101 -36.9005 -70.4345 -60.0569 -77.1166 -45.9388 -4.05912 -40.5805 -8.52143 TIMING: 139240 CPU: 439.222, 0.00310382/step Wall: 439.222, 0.00310382/step, 0.311037 hours remaining, 234.683594 MB of memory in use. ENERGY: 139240 3982.0730 20477.6078 14952.9564 232.8293 -202988.4652 3067.9375 110.8518 0.0000 51949.1735 -108215.0359 298.5526 -160164.2094 -107847.0887 298.4847 -169.8102 -144.1501 767582.1947 -5.2571 -5.3093 PRESSURE: 139280 -196.069 -30.3232 119.168 -48.2226 -83.687 49.1554 65.8386 29.525 -260.532 GPRESSURE: 139280 -138.178 -27.3404 136.304 -146.381 -65.1815 70.1499 25.5567 -37.5884 -266.43 PRESSAVG: 139280 96.6248 -83.6259 101.792 -115.367 -72.0929 -10.483 104.048 -4.23751 -82.4803 GPRESSAVG: 139280 86.7572 -87.0073 95.0775 -113.835 -67.7126 -5.82016 118.258 -7.60197 -77.7066 TIMING: 139280 CPU: 439.345, 0.00307951/step Wall: 439.345, 0.00307951/step, 0.308567 hours remaining, 234.683594 MB of memory in use. ENERGY: 139280 3927.8327 20470.0562 14873.8970 258.5288 -203237.5440 3274.2327 113.7293 0.0000 52065.4856 -108253.7817 299.2211 -160319.2673 -107892.7731 299.1249 -180.0959 -156.5965 766918.5095 -19.3161 -19.5540 PRESSURE: 139320 -206.71 -17.4487 50.4529 -48.8893 123.447 -108.035 9.65824 -185.237 40.1311 GPRESSURE: 139320 -190.529 97.9576 49.9956 14.0613 84.2085 -152.241 -13.9532 -50.6822 139.677 PRESSAVG: 139320 -61.4608 28.8095 100.677 10.0875 22.7649 32.3102 41.5799 -21.5607 -20.0871 GPRESSAVG: 139320 -58.8181 41.9683 94.949 -0.343827 14.3032 23.2371 37.7512 -11.9533 -16.2183 TIMING: 139320 CPU: 439.468, 0.00308122/step Wall: 439.468, 0.00308122/step, 0.308704 hours remaining, 234.683594 MB of memory in use. ENERGY: 139320 3916.0166 20470.6862 14878.2644 250.2876 -203178.6327 3196.4611 113.1634 0.0000 52017.2966 -108336.4568 298.9441 -160353.7534 -107961.4033 298.2734 -14.3774 11.1189 767097.6480 -19.5943 -20.2444 PRESSURE: 139360 104.904 45.919 -26.4992 20.6827 -136.195 141.936 -38.6572 -7.85411 371.027 GPRESSURE: 139360 133.723 26.3033 -41.4679 23.4999 -94.7531 68.9949 -19.469 87.6792 378.723 PRESSAVG: 139360 -65.2915 16.7431 66.8368 -13.1529 110.807 72.6155 26.4831 -31.7258 65.6329 GPRESSAVG: 139360 -67.2109 3.64171 77.4754 5.93216 119.257 73.3117 26.954 -30.9201 58.7187 TIMING: 139360 CPU: 439.592, 0.00309148/step Wall: 439.592, 0.00309148/step, 0.309697 hours remaining, 234.683594 MB of memory in use. ENERGY: 139360 3969.5095 20485.6804 14907.7042 255.0991 -203214.4562 3224.2519 114.8923 0.0000 51994.9336 -108262.3854 298.8156 -160257.3190 -107888.8474 298.4866 113.2453 139.2309 767722.5252 37.0494 36.9216 PRESSURE: 139400 -135.098 -212.64 217.095 -222.855 37.7548 174.888 220.016 40.1575 -357.66 GPRESSURE: 139400 -41.6639 -256.592 220.09 -253.61 32.5645 121.728 -11.9102 53.8202 -375.106 PRESSAVG: 139400 -116.479 -51.5579 24.339 -67.633 8.55091 -13.0883 28.0862 -169.705 -25.5756 GPRESSAVG: 139400 -109.651 -56.1065 29.6448 -76.3666 10.3907 -15.2425 23.66 -172.429 -33.975 TIMING: 139400 CPU: 439.716, 0.00309468/step Wall: 439.716, 0.00309468/step, 0.309983 hours remaining, 234.683594 MB of memory in use. ENERGY: 139400 3976.1839 20529.1969 14887.8368 249.9396 -203260.9362 3183.4417 115.1758 0.0000 52122.5684 -108196.5931 299.5491 -160319.1616 -107830.7596 298.7153 -151.6677 -128.0685 767096.8878 -44.5012 -44.4118 PRESSURE: 139440 -242.726 -75.5954 140.487 -50.2902 -17.1025 203.691 161.237 121.99 211.889 GPRESSURE: 139440 -113.21 -194.601 213.552 -30.6611 -56.3146 132.742 108.16 89.3125 217.728 PRESSAVG: 139440 4.80861 -134.076 42.8062 -137.85 54.325 61.4073 71.0509 -35.5046 50.4933 GPRESSAVG: 139440 0.195309 -132.415 37.7616 -139.884 51.6695 65.2014 69.5957 -29.1218 58.3326 TIMING: 139440 CPU: 439.84, 0.00310218/step Wall: 439.84, 0.00310218/step, 0.310701 hours remaining, 234.683594 MB of memory in use. ENERGY: 139440 3936.0109 20495.1116 14873.6988 258.3247 -203217.1946 3406.2477 112.4160 0.0000 51937.8472 -108197.5376 298.4875 -160135.3848 -107838.8270 298.8770 -15.9796 16.0678 767189.5395 36.5423 36.7325 PRESSURE: 139480 36.2587 -170.565 216.771 -103.935 -30.418 -54.2748 105.525 -58.0262 -131.642 GPRESSURE: 139480 44.0557 -193.026 238.092 -68.5315 -30.3014 34.2249 151.56 -20.3861 -65.4754 PRESSAVG: 139480 11.6788 -133.44 127.315 -78.714 -148.086 -12.3265 68.0276 -61.2756 -5.21776 GPRESSAVG: 139480 13.0768 -134.048 123.096 -76.1254 -148.06 -4.02715 65.785 -77.9775 -7.15333 TIMING: 139480 CPU: 439.964, 0.00310335/step Wall: 439.964, 0.00310335/step, 0.310783 hours remaining, 234.683594 MB of memory in use. ENERGY: 139480 3970.0446 20657.3308 14857.1844 250.4027 -203153.6458 3145.5799 112.4899 0.0000 51935.5621 -108225.0514 298.4744 -160160.6135 -107861.0465 298.9034 -41.9338 -17.2403 767972.8353 -47.2083 -47.3789 PRESSURE: 139520 -352.559 17.2421 190.162 39.4825 -257.695 -193.521 54.3854 -165.968 -435.079 GPRESSURE: 139520 -301.403 -7.22911 92.8673 -51.9654 -247.598 -167.993 61.5489 -250.326 -407.842 PRESSAVG: 139520 -87.2522 -224.422 157.13 -176.308 -39.23 -65.6133 28.4729 -59.5091 29.9456 GPRESSAVG: 139520 -96.2921 -216.124 164.213 -179.287 -35.6745 -75.0952 31.0425 -47.6537 33.9711 TIMING: 139520 CPU: 440.087, 0.00307832/step Wall: 440.087, 0.00307832/step, 0.308243 hours remaining, 234.683594 MB of memory in use. ENERGY: 139520 4009.9454 20515.8084 14821.2248 233.1467 -203173.3643 3159.9771 120.9208 0.0000 51965.0103 -108347.3309 298.6436 -160312.3412 -107981.8617 298.5718 -348.4446 -318.9478 767989.1195 -32.1789 -32.6651 PRESSURE: 139560 136.984 -268.947 17.4995 -263.303 -227.497 -52.4335 -77.6697 37.9937 -130.584 GPRESSURE: 139560 203.266 -158.981 -33.7844 -230.332 -199.067 -53.9117 -85.2864 44.0673 -151.551 PRESSAVG: 139560 51.7161 -70.1999 101.014 -61.1255 -41.8592 2.05814 -16.14 77.1255 -25.512 GPRESSAVG: 139560 60.3669 -73.1376 94.2046 -65.3528 -44.7432 7.78661 -10.6922 79.1369 -28.2149 TIMING: 139560 CPU: 440.211, 0.00308798/step Wall: 440.211, 0.00308798/step, 0.309175 hours remaining, 234.683594 MB of memory in use. ENERGY: 139560 3925.8521 20701.8167 14860.6271 239.3874 -203469.7172 3305.7766 113.7019 0.0000 52004.3998 -108318.1557 298.8700 -160322.5554 -107953.7976 298.7568 -73.6991 -49.1176 767216.7776 -5.2184 -4.1971 PRESSURE: 139600 -61.8692 274.278 85.7832 276.61 75.2065 9.1 44.1967 27.9892 97.3224 GPRESSURE: 139600 -22.4205 156.059 43.8455 262.144 99.1623 -2.47896 5.10314 -52.8026 113.049 PRESSAVG: 139600 82.574 -10.0856 -27.0712 -7.09269 -192.664 63.5377 -97.9958 124.015 -23.0043 GPRESSAVG: 139600 80.2304 -13.4164 -31.2672 7.36515 -193.216 61.1645 -101.272 116.971 -21.4772 TIMING: 139600 CPU: 440.334, 0.00308115/step Wall: 440.334, 0.00308115/step, 0.308457 hours remaining, 234.683594 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: 139600 3939.6388 20595.5210 14908.4174 239.7512 -203100.1908 3024.1555 113.5387 0.0000 51949.0850 -108330.0832 298.5521 -160279.1682 -107980.9003 298.0850 36.8866 63.2635 767133.5142 -44.3649 -44.8209 PRESSURE: 139640 108.209 -91.6417 -171.524 -38.8901 -73.4836 36.233 -180.589 -10.9587 408.874 GPRESSURE: 139640 104.983 45.7244 -128.091 -24.9163 28.2102 37.0946 -227.997 -22.9862 394.988 PRESSAVG: 139640 18.4468 -23.4468 -25.0072 4.629 25.7489 36.8809 -46.2604 19.3268 -10.7532 GPRESSAVG: 139640 21.9866 -14.7417 -18.7108 -3.79647 27.7957 38.2478 -46.2649 19.1785 -15.3795 TIMING: 139640 CPU: 440.458, 0.00309308/step Wall: 440.458, 0.00309308/step, 0.309617 hours remaining, 234.683594 MB of memory in use. ENERGY: 139640 3939.1976 20466.8032 14866.1047 259.9386 -203383.6960 3129.2439 112.8282 0.0000 52301.5213 -108308.0586 300.5776 -160609.5798 -107938.1646 299.4011 147.8664 176.0606 766264.0694 11.1475 11.4676 PRESSURE: 139680 -208.206 -12.028 -276.397 74.5272 141.901 -137.978 -268.456 -255.87 22.149 GPRESSURE: 139680 -170.465 -78.0079 -234.116 -0.506918 181.469 -116.269 -288.922 -253.059 35.4025 PRESSAVG: 139680 -67.0521 -10.2867 -58.997 60.3082 40.9217 82.8563 -59.6147 -0.477212 43.1652 GPRESSAVG: 139680 -69.9935 -20.0894 -64.9973 57.6867 37.7818 85.3698 -60.5333 -0.300922 47.2069 TIMING: 139680 CPU: 440.582, 0.00311853/step Wall: 440.582, 0.00311854/step, 0.312131 hours remaining, 234.683594 MB of memory in use. ENERGY: 139680 3974.3828 20369.1591 14857.9277 230.7156 -203113.3313 3057.8575 110.8759 0.0000 52168.8893 -108343.5235 299.8153 -160512.4127 -107986.9713 299.1299 -14.7185 15.4687 766108.1348 5.6782 4.9984 PRESSURE: 139720 15.2218 -109.601 52.8747 -45.5927 -160.999 248.743 61.8073 96.1295 -221.82 GPRESSURE: 139720 -12.6341 -160.702 103.67 23.5518 -140.112 321.884 -14.9127 -78.4177 -131.038 PRESSAVG: 139720 -122.002 -50.2891 -15.4916 35.4934 58.1514 112.318 -5.35443 -28.5358 -28.1537 GPRESSAVG: 139720 -114.778 -52.3508 -14.6929 40.778 56.0757 113.967 -8.18953 -33.3747 -33.1679 TIMING: 139720 CPU: 440.707, 0.00310466/step Wall: 440.707, 0.00310466/step, 0.310707 hours remaining, 234.683594 MB of memory in use. ENERGY: 139720 3940.0798 20635.1304 14881.4048 261.5621 -203347.6113 3095.7849 118.2541 0.0000 52077.1932 -108338.2019 299.2883 -160415.3950 -107975.6833 298.8673 -122.5322 -94.5944 766053.1537 -30.6680 -30.6235 PRESSURE: 139760 343.704 13.5206 -24.2236 35.9404 45.3118 -62.5979 -104.051 -178.294 -92.6947 GPRESSURE: 139760 306.657 74.6002 -14.1136 181.223 88.9384 -88.8765 -57.7935 -224.367 -33.5688 PRESSAVG: 139760 51.739 -47.586 62.9706 -10.4818 -32.8207 165.736 18.2144 24.4961 34.2779 GPRESSAVG: 139760 40.7228 -49.0219 62.2807 -1.70476 -27.3276 168.919 17.4114 28.4014 38.6538 TIMING: 139760 CPU: 440.831, 0.00311919/step Wall: 440.831, 0.00311919/step, 0.312127 hours remaining, 234.683594 MB of memory in use. ENERGY: 139760 3966.1846 20415.2165 14913.9219 235.4456 -203351.5666 3267.2639 113.2175 0.0000 52082.5562 -108357.7605 299.3192 -160440.3166 -108000.3541 298.7211 98.7738 120.6755 765659.2012 17.7320 17.3497 PRESSURE: 139800 -191.136 -73.0755 -78.9808 -67.5085 -213.014 -210.015 -171.02 -278.389 -363.909 GPRESSURE: 139800 -79.6608 -42.6222 -89.5835 -96.1357 -218.165 -136.59 -14.2423 -234.729 -395.611 PRESSAVG: 139800 105.803 26.7365 104.483 41.5336 -16.3374 3.36087 22.641 -89.4209 -69.8935 GPRESSAVG: 139800 117.61 39.9288 113.95 28.7586 -23.4375 3.65418 22.2804 -88.5032 -73.7396 TIMING: 139800 CPU: 440.954, 0.00307522/step Wall: 440.954, 0.00307522/step, 0.307693 hours remaining, 234.683594 MB of memory in use. ENERGY: 139800 3956.1506 20532.2379 14783.2326 266.1579 -202998.2181 3039.3490 112.2599 0.0000 51897.2575 -108411.5727 298.2543 -160308.8302 -108053.8765 298.5306 -256.0195 -231.1457 765500.3220 6.5239 6.8110 PRESSURE: 139840 -8.54966 15.4622 228.445 28.0603 -138.711 253.094 168.6 254.894 68.13 GPRESSURE: 139840 -48.0658 -15.0998 184.848 43.8483 0.0187985 289.758 144.371 294.585 45.4058 PRESSAVG: 139840 21.6156 -9.25968 80.5311 -8.31017 -22.2514 26.5883 0.357646 -10.4043 -27.8618 GPRESSAVG: 139840 13.507 -11.4314 75.5796 -21.6831 -13.5938 24.9983 0.786362 -2.43809 -27.4647 TIMING: 139840 CPU: 441.078, 0.00309563/step Wall: 441.078, 0.00309563/step, 0.3097 hours remaining, 234.683594 MB of memory in use. ENERGY: 139840 4011.9889 20357.2069 14838.3860 249.6075 -202852.4452 2812.0128 125.5858 0.0000 52025.2926 -108432.3650 298.9901 -160457.6575 -108066.6814 298.4472 -26.3769 -0.8804 764381.0268 -9.4992 -9.1838 PRESSURE: 139880 38.7458 -31.406 -40.7344 -1.62519 351.106 -126.74 -48.6194 -80.6071 255.773 GPRESSURE: 139880 173.685 -38.8195 -20.3528 -23.7796 262.65 -193.1 -15.3892 -107.094 282.301 PRESSAVG: 139880 77.975 1.53057 68.3708 33.084 -55.624 -6.56588 36.384 9.27385 -9.05648 GPRESSAVG: 139880 79.6845 -3.09706 70.6111 44.4518 -55.2263 -10.0346 37.693 -0.282684 -12.0872 TIMING: 139880 CPU: 441.202, 0.00308979/step Wall: 441.202, 0.00308979/step, 0.309082 hours remaining, 234.683594 MB of memory in use. ENERGY: 139880 4007.7471 20451.8190 14807.5537 264.6460 -203348.4219 3197.2015 124.4476 0.0000 52036.2570 -108458.7499 299.0531 -160495.0069 -108092.7350 298.2018 215.2085 239.5450 762833.5299 4.4315 4.1237 PRESSURE: 139920 263.495 76.051 312.729 82.9038 35.0983 186.555 301.386 259.142 236.406 GPRESSURE: 139920 169.217 -20.06 307.48 101.88 153.919 253.843 342.017 257.072 293.711 PRESSAVG: 139920 40.2735 26.3652 -4.34861 47.7328 79.4525 -37.2378 -6.73933 31.9027 22.6169 GPRESSAVG: 139920 33.7437 17.4251 -4.45734 46.9988 80.2442 -45.5737 -19.7486 40.559 29.2563 TIMING: 139920 CPU: 441.326, 0.00309619/step Wall: 441.326, 0.0030962/step, 0.309688 hours remaining, 234.683594 MB of memory in use. ENERGY: 139920 4047.7028 20485.0217 14892.5694 238.0240 -203546.9312 3402.3725 122.8883 0.0000 51963.8615 -108394.4911 298.6370 -160358.3526 -108042.7963 298.2455 178.3328 205.6156 762534.8827 47.4476 47.7481 PRESSURE: 139960 -270.782 -51.4927 164.034 -33.9378 20.6284 -140.037 133.341 -132.097 -508.029 GPRESSURE: 139960 -213.921 -82.217 154.591 50.0018 -44.3461 -145.152 170.371 -84.2288 -403.768 PRESSAVG: 139960 -65.3915 -8.88534 91.8287 1.74917 32.8782 -6.31806 54.555 36.5305 61.5629 GPRESSAVG: 139960 -55.3846 -0.718429 87.9851 9.69294 26.6988 2.35714 67.0586 28.8583 59.0184 TIMING: 139960 CPU: 441.449, 0.0030778/step Wall: 441.449, 0.0030778/step, 0.307814 hours remaining, 234.683594 MB of memory in use. ENERGY: 139960 4089.4432 20359.5063 14855.8215 229.1253 -203268.0428 3179.2995 125.0173 0.0000 52079.6620 -108350.1676 299.3025 -160429.8296 -107990.2613 298.2748 -252.7277 -220.6783 764325.3800 9.6832 10.1109 PRESSURE: 140000 -3.46241 -157.137 -90.1099 -158.734 -166.437 103.494 -56.541 26.2713 167.717 GPRESSURE: 140000 -6.96107 -202.603 -165.335 -28.8886 -70.7792 63.1696 -99.0942 87.3478 143.051 PRESSAVG: 140000 13.7934 -6.05835 -11.5552 0.577441 -83.7034 -70.3284 -6.96845 -109.333 -26.9481 GPRESSAVG: 140000 12.7649 -6.22712 -12.5734 -7.33673 -79.19 -80.36 -11.3242 -99.2021 -30.2992 TIMING: 140000 CPU: 441.574, 0.00312159/step Wall: 441.574, 0.00312159/step, 0.312159 hours remaining, 234.683594 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: 140000 3983.9221 20504.8859 14894.4945 255.5012 -203234.1221 3092.2240 117.2234 0.0000 52091.0567 -108294.8143 299.3680 -160385.8710 -107931.8818 299.4817 -0.7274 21.7702 765702.5364 -32.2860 -32.2414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 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: 140040 -249.718 -266.403 -113.471 -260.84 141.362 -340.794 -128.599 -344.917 553.144 GPRESSURE: 140040 -162.161 -222.726 -104.109 -212.44 146.246 -325.095 -53.4989 -191.974 556.115 PRESSAVG: 140040 -32.203 -102.637 -44.2585 -101.987 -16.3764 71.2759 -26.5151 15.5903 -27.2328 GPRESSAVG: 140040 -36.1029 -94.7265 -31.8203 -98.9533 -17.2643 72.8279 -28.9022 11.2759 -22.3763 TIMING: 140040 CPU: 441.74, 0.00417147/step Wall: 441.74, 0.00417147/step, 0.417101 hours remaining, 234.683594 MB of memory in use. ENERGY: 140040 4036.0849 20506.8970 14822.0874 252.1764 -203052.6167 3214.0300 107.7275 0.0000 51832.5306 -108281.0830 297.8823 -160113.6136 -107925.5364 299.3223 148.2626 180.0668 765429.2305 -25.2707 -25.2478 PRESSURE: 140080 -154.717 110.899 263.268 99.0506 -175.551 -23.4388 232.565 19.7717 -461.044 GPRESSURE: 140080 -183.011 76.9221 215.732 59.2435 -124.802 -5.06189 184.871 89.3779 -409.545 PRESSAVG: 140080 41.7138 -6.54208 101.778 -8.0402 59.8586 -86.5412 71.2173 -45.9724 -38.3014 GPRESSAVG: 140080 45.9596 -17.2691 91.6865 -2.60734 60.0781 -83.6285 80.9863 -47.332 -41.4803 TIMING: 140080 CPU: 441.864, 0.00308526/step Wall: 441.864, 0.00308526/step, 0.308458 hours remaining, 234.683594 MB of memory in use. ENERGY: 140080 4070.0716 20458.2162 14780.0638 265.8545 -202968.7008 2979.5429 117.6914 0.0000 52071.1754 -108226.0850 299.2538 -160297.2604 -107864.3667 299.1855 -263.7708 -239.1194 765537.2425 21.0903 21.5191 PRESSURE: 140120 24.6249 -5.29589 -294.803 -58.9101 -203.909 -3.44201 -274.023 48.1559 -29.6293 GPRESSURE: 140120 2.92496 119.499 -178.496 12.9944 -193.522 -46.0029 -210.106 -74.6262 72.4237 PRESSAVG: 140120 -2.83598 2.22553 0.417474 -32.1609 17.676 64.3188 -1.65531 95.5461 41.9099 GPRESSAVG: 140120 -10.2644 6.5462 0.517327 -35.6679 21.3487 70.1239 -0.937755 95.854 46.8454 TIMING: 140120 CPU: 441.987, 0.00308818/step Wall: 441.987, 0.00308817/step, 0.308714 hours remaining, 234.683594 MB of memory in use. ENERGY: 140120 4001.1818 20455.8579 14835.5675 246.7245 -202890.0687 3091.6716 110.5802 0.0000 51926.7830 -108221.7022 298.4239 -160148.4852 -107856.0803 298.8755 -69.6378 -39.3912 765713.0224 18.9167 19.3099 PRESSURE: 140160 -114.567 -226.489 -32.7947 -260.648 -90.6973 53.563 -33.2406 98.0132 259.306 GPRESSURE: 140160 -86.6828 -146.062 -132.685 -181.298 -33.0274 -28.079 -0.446878 98.2237 257.33 PRESSAVG: 140160 51.8326 -57.4418 -12.8945 -108.188 -145.071 25.3975 1.28609 85.4833 -21.0346 GPRESSAVG: 140160 57.7371 -60.8876 -12.8341 -109.616 -148.312 22.5082 -10.8671 84.4158 -23.6619 TIMING: 140160 CPU: 442.111, 0.00308998/step Wall: 442.111, 0.00308999/step, 0.308861 hours remaining, 234.683594 MB of memory in use. ENERGY: 140160 4000.9814 20366.4857 14771.0655 244.9985 -202683.0790 3009.6032 112.8867 0.0000 51951.4161 -108225.6419 298.5655 -160177.0580 -107872.0330 298.5051 18.0140 45.8733 766662.4127 -38.0910 -38.0789 PRESSURE: 140200 7.1427 -31.3816 97.2508 -61.7498 306.175 -88.9634 80.1549 -126.972 294.863 GPRESSURE: 140200 11.2234 48.1128 77.079 -43.4197 352.037 -83.993 103.257 -80.6287 330.472 PRESSAVG: 140200 -29.7096 9.19108 -83.1122 -19.0823 36.0135 -52.5981 -101.056 -51.1518 -33.7594 GPRESSAVG: 140200 -33.2265 10.9604 -83.2299 -14.7546 39.137 -53.3677 -97.3651 -41.1988 -32.2934 TIMING: 140200 CPU: 442.234, 0.00308173/step Wall: 442.234, 0.00308173/step, 0.308002 hours remaining, 234.683594 MB of memory in use. ENERGY: 140200 4006.3849 20481.1942 14744.5915 261.5634 -203141.7255 3299.5341 120.6149 0.0000 51962.8243 -108265.0183 298.6311 -160227.8426 -107902.5718 298.6610 202.7269 231.2439 765075.4151 -9.1518 -8.7943 PRESSURE: 140240 -137.979 108.223 -50.4048 113.602 -126.145 -56.7162 -103.165 -24.9284 -19.5165 GPRESSURE: 140240 -114.232 162.909 -104.095 8.79667 -73.8912 0.0234026 10.1402 38.185 -26.7767 PRESSAVG: 140240 -68.5013 23.0575 -80.7341 10.4416 13.1308 -86.2816 -111.168 -87.8153 59.9322 GPRESSAVG: 140240 -65.6966 27.5443 -80.3286 9.26076 9.15267 -84.9123 -92.6835 -100.902 62.6166 TIMING: 140240 CPU: 442.358, 0.00308686/step Wall: 442.358, 0.00308686/step, 0.30848 hours remaining, 234.683594 MB of memory in use. ENERGY: 140240 3988.2728 20568.7062 14762.2151 244.8636 -202929.7881 2974.3023 124.2094 0.0000 52079.9744 -108187.2444 299.3043 -160267.2188 -107830.1858 299.1708 -94.5469 -71.6332 765275.4508 1.5206 2.0242 PRESSURE: 140280 -20.1963 -130.409 -5.38628 -131.206 -229.415 82.0908 -70.8659 147.069 -475.795 GPRESSURE: 140280 -35.685 -159.762 3.4201 -19.5416 -223.801 15.1892 12.0116 143.069 -374.259 PRESSAVG: 140280 -47.891 -10.501 72.2146 -1.01544 -11.9242 -109.836 17.3178 -65.9588 -25.9358 GPRESSAVG: 140280 -49.9463 -17.9746 70.8557 -4.47727 -7.6658 -108.773 -4.37979 -63.9524 -28.3932 TIMING: 140280 CPU: 442.481, 0.00308372/step Wall: 442.481, 0.00308372/step, 0.308132 hours remaining, 234.683594 MB of memory in use. ENERGY: 140280 4069.1989 20547.1511 14723.0681 244.6283 -202743.6580 2889.1260 112.5258 0.0000 51872.2041 -108285.7557 298.1103 -160157.9598 -107924.6597 298.6158 -241.8020 -211.2484 766015.9358 -28.5836 -28.6684 LDB: ============= START OF LOAD BALANCING ============== 455.676 LDB: ============== END OF LOAD BALANCING =============== 455.676 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 455.678 PRESSURE: 140320 -461.014 -88.0821 71.4674 -101.64 -591.197 29.3772 -27.6176 70.9119 234.308 GPRESSURE: 140320 -396.385 -175.755 70.7044 -120.884 -534.413 82.1844 -134.574 123.892 191.252 PRESSAVG: 140320 57.6141 -33.9893 -52.8186 -42.3743 0.301561 48.2968 -142.104 101.639 6.65656 GPRESSAVG: 140320 56.9642 -25.7419 -52.3165 -46.4925 1.6191 52.2222 -134.224 93.473 6.12877 TIMING: 140320 CPU: 442.607, 0.00314534/step Wall: 442.607, 0.00314534/step, 0.314254 hours remaining, 234.355469 MB of memory in use. ENERGY: 140320 4012.3073 20591.0147 14764.4510 252.4946 -203154.6542 3237.3731 107.4507 0.0000 51996.5531 -108193.0097 298.8249 -160189.5628 -107831.6447 298.8743 -272.6339 -246.5153 765764.3575 21.5241 21.5707 PRESSURE: 140360 -164.19 196.546 132.681 157.222 -119.939 222.291 57.1943 232.204 138.932 GPRESSURE: 140360 -152.37 277.665 168.061 62.2263 -35.568 197.789 -28.5889 212.099 132.972 PRESSAVG: 140360 -59.4985 41.6326 114.077 19.7775 42.761 54.3666 24.1673 75.5102 37.4579 GPRESSAVG: 140360 -51.0077 35.4412 117.009 17.879 34.9026 51.4156 21.8347 86.7352 35.4299 TIMING: 140360 CPU: 442.73, 0.0030849/step Wall: 442.73, 0.0030849/step, 0.308181 hours remaining, 234.558594 MB of memory in use. ENERGY: 140360 3947.4930 20567.3265 14788.9066 239.5266 -202703.3431 3016.2668 114.9557 0.0000 51886.6271 -108142.2409 298.1932 -160028.8680 -107788.4128 299.0754 -48.3991 -18.3221 766948.4124 6.9068 6.4416 LDB: ============= START OF LOAD BALANCING ============== 455.987 LDB: Largest compute 6987 load 0.030664 is 15.7% of average load 0.195485 LDB: Average compute 0.004387 is 2.2% of average load 0.195485 LDB: TIME 455.99 LOAD: AVG 0.195485 MAX 0.215191 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.559 MB LDB: TIME 455.991 LOAD: AVG 0.195485 MAX 0.215191 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.559 MB LDB: TIME 455.991 LOAD: AVG 0.195485 MAX 0.215191 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.559 MB LDB: ============== END OF LOAD BALANCING =============== 455.993 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 455.998 PRESSURE: 140400 -103.325 87.1582 51.0919 -2.92977 -248.295 -134.623 51.5183 -112.097 -271.455 GPRESSURE: 140400 -122.187 154.696 17.8131 15.4515 -217.368 -174.53 99.3093 102.459 -209.93 PRESSAVG: 140400 -36.1255 19.7966 43.5164 -47.1686 -23.8148 33.4321 4.53355 56.7844 -7.2561 GPRESSAVG: 140400 -44.9362 15.1128 45.9372 -44.9838 -19.942 31.3305 3.31279 53.0932 -1.75983 TIMING: 140400 CPU: 442.865, 0.00335794/step Wall: 442.865, 0.00335794/step, 0.335421 hours remaining, 236.917969 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: 140400 3931.9292 20446.5356 14786.4428 248.1544 -202664.2875 2929.1723 125.6314 0.0000 51986.3129 -108210.1089 298.7661 -160196.4218 -107840.9883 298.5054 -207.6918 -183.1615 767383.2953 -22.3988 -22.2127 PRESSURE: 140440 -43.5583 303.668 99.8937 241.11 208.975 -11.4657 224.094 12.9242 -54.3572 GPRESSURE: 140440 52.3421 240.384 52.0374 187.919 197.785 16.8859 205.226 11.9992 -48.9939 PRESSAVG: 140440 16.9442 -24.2961 43.8869 -102.115 -79.1467 -3.1361 108.076 23.2889 -39.7552 GPRESSAVG: 140440 24.2134 -22.2677 43.1653 -103.561 -81.058 4.14242 106.947 21.7786 -43.903 TIMING: 140440 CPU: 442.988, 0.00307405/step Wall: 442.988, 0.00307405/step, 0.307029 hours remaining, 236.917969 MB of memory in use. ENERGY: 140440 4007.7068 20455.6223 14744.6304 257.6513 -203050.8181 2981.7115 110.3565 0.0000 52283.6412 -108209.4981 300.4748 -160493.1393 -107838.7259 298.8241 37.0199 67.0445 766039.0091 -33.9859 -33.5825 PRESSURE: 140480 58.14 -38.7815 -38.3805 -59.7873 -22.4081 61.8081 92.2074 122.141 -90.4086 GPRESSURE: 140480 109.504 -73.4053 17.0146 -72.1633 -21.4078 96.1485 20.228 85.6568 -37.2936 PRESSAVG: 140480 -27.4077 24.5672 -82.2599 -12.2964 68.8916 -83.5832 63.8789 -42.476 -36.2894 GPRESSAVG: 140480 -32.7577 22.5977 -86.8757 -7.66475 71.2287 -91.358 81.3788 -37.0363 -34.0066 TIMING: 140480 CPU: 443.111, 0.00308871/step Wall: 443.111, 0.00308871/step, 0.308459 hours remaining, 236.917969 MB of memory in use. ENERGY: 140480 4033.9579 20526.8509 14693.1636 228.3245 -202582.4105 2949.5531 107.8153 0.0000 51920.3096 -108122.4356 298.3867 -160042.7452 -107771.9385 299.7849 -18.2256 16.9342 766676.2834 1.7315 1.4882 PRESSURE: 140520 -224.221 106.684 -97.8483 68.2806 3.25402 -316.483 -73.7026 -211.376 -295.091 GPRESSURE: 140520 -138.798 72.3719 -140.054 67.1006 -5.21328 -283 -189.174 -22.4821 -304.224 PRESSAVG: 140520 59.1296 33.0205 -12.3402 -2.09599 -40.3948 -43.2063 62.1632 41.8493 16.3289 GPRESSAVG: 140520 57.97 25.583 -9.8117 8.54391 -39.8084 -36.8528 44.0989 41.1798 17.1576 TIMING: 140520 CPU: 443.234, 0.003065/step Wall: 443.234, 0.003065/step, 0.306058 hours remaining, 236.917969 MB of memory in use. ENERGY: 140520 4027.3755 20523.7209 14779.6654 242.0905 -202900.4040 3122.4765 107.8152 0.0000 51939.8843 -108157.3758 298.4992 -160097.2601 -107795.2763 299.1977 -172.0192 -149.4119 766385.3684 11.6879 11.7731 PRESSURE: 140560 354.897 -22.7026 -26.6544 -56.4318 -3.85609 -55.7157 -15.619 15.245 247.105 GPRESSURE: 140560 262.44 -13.6458 7.71639 -122.898 125.378 -135.918 -120.029 25.8423 272.211 PRESSAVG: 140560 -1.42034 -3.65422 -158.991 -43.2274 62.3799 -89.9944 -148.619 5.96081 22.6173 GPRESSAVG: 140560 -0.490757 7.33034 -162.892 -56.7585 66.5739 -91.4382 -141.723 -3.21985 16.0111 TIMING: 140560 CPU: 443.357, 0.00308536/step Wall: 443.357, 0.00308536/step, 0.308056 hours remaining, 236.917969 MB of memory in use. ENERGY: 140560 3919.5318 20454.8464 14855.5578 234.2496 -203001.7755 3237.5439 117.9546 0.0000 52048.6003 -108133.4911 299.1240 -160182.0914 -107774.1208 299.2050 199.3819 220.0096 764880.3501 27.8589 27.3648 PRESSURE: 140600 153.42 5.83916 -68.8903 21.8574 -110.796 68.4172 -73.9629 -20.3809 -280.865 GPRESSURE: 140600 188.298 16.543 -107.479 -70.9852 -154.997 30.4331 -57.4069 -99.9942 -183.631 PRESSAVG: 140600 111.559 -24.446 -25.5287 -34.7881 -65.5101 -30.1543 -20.0956 -44.8067 -14.602 GPRESSAVG: 140600 109.022 -23.3506 -23.7369 -29.1571 -68.6454 -36.1974 -20.3769 -38.5779 -8.33619 TIMING: 140600 CPU: 443.481, 0.00309076/step Wall: 443.481, 0.00309076/step, 0.308561 hours remaining, 236.972656 MB of memory in use. ENERGY: 140600 3993.1025 20601.0775 14769.7530 248.9104 -202808.8327 3095.8888 121.1326 0.0000 51887.7835 -108091.1845 298.1998 -159978.9680 -107735.1329 299.0533 -79.4134 -50.1101 766000.8435 10.4822 10.6803 PRESSURE: 140640 258.655 -193.244 -2.49447 -157.384 171.562 -116.223 -8.16383 -289.505 380.644 GPRESSURE: 140640 282.172 -173.399 46.008 -182.185 221.449 16.3095 92.2108 -281.666 400.668 PRESSAVG: 140640 -88.8413 -1.10129 -12.3668 25.542 -41.1062 127.406 -24.2508 -12.1837 52.6515 GPRESSAVG: 140640 -78.8849 -10.3181 -7.69523 34.4275 -40.4117 129.944 -30.2001 -9.63288 41.3177 TIMING: 140640 CPU: 443.604, 0.00307836/step Wall: 443.604, 0.00307836/step, 0.307289 hours remaining, 236.972656 MB of memory in use. ENERGY: 140640 3986.9969 20450.0196 14784.8127 236.5867 -203221.4358 3362.5022 118.0508 0.0000 52165.5118 -108116.9550 299.7959 -160282.4668 -107764.1772 299.6943 270.2874 301.4299 765125.2712 -25.7653 -25.9930 PRESSURE: 140680 -216.756 20.8191 -3.82174 42.2199 -349.207 167.831 -7.45891 -23.2125 -42.4871 GPRESSURE: 140680 -164.012 -69.8406 47.7937 50.2181 -302.373 100.094 -64.4116 51.2546 -48.0514 PRESSAVG: 140680 104.946 -47.041 103.206 -13.622 23.1411 114.539 107.634 -77.4706 32.3271 GPRESSAVG: 140680 96.0675 -37.4064 93.0524 -32.0346 21.6106 110.375 109.281 -85.9395 42.5641 TIMING: 140680 CPU: 443.727, 0.00306442/step Wall: 443.727, 0.00306442/step, 0.305863 hours remaining, 236.972656 MB of memory in use. ENERGY: 140680 4045.7424 20391.5149 14821.3514 250.9855 -203071.2307 3165.6600 113.7196 0.0000 52155.0931 -108127.1639 299.7360 -160282.2569 -107758.4784 299.7155 -202.8166 -171.4787 766415.7142 53.4713 53.4140 PRESSURE: 140720 54.1086 -50.4487 126.68 -39.8853 -311.226 -64.1861 80.3136 -131.696 -152.02 GPRESSURE: 140720 46.5294 -102.423 176.157 -122.144 -235.643 -48.7395 88.3067 -16.4219 -146.159 PRESSAVG: 140720 45.8731 -21.7003 40.3589 -4.027 -31.5058 -65.2975 10.1343 -202.911 -18.2343 GPRESSAVG: 140720 47.3183 -26.3582 45.7439 6.6128 -28.1535 -60.7791 15.2686 -200.04 -21.9206 TIMING: 140720 CPU: 443.851, 0.00310664/step Wall: 443.851, 0.00310664/step, 0.310043 hours remaining, 236.972656 MB of memory in use. ENERGY: 140720 3931.9115 20587.3326 14900.1279 248.8113 -202894.2150 3030.5779 109.1169 0.0000 51968.7089 -108117.6280 298.6649 -160086.3369 -107753.1956 299.0019 -136.3791 -111.7575 765639.5065 -1.2890 -0.9186 PRESSURE: 140760 -162.573 -256.386 -207.045 -273.654 -152.333 67.9751 -247.509 175.841 107.714 GPRESSURE: 140760 -52.0714 -252.036 -199.683 -173.206 -93.6038 -51.6272 -213.901 153.048 47.8631 PRESSAVG: 140760 70.888 -52.2828 19.3889 -45.0669 -18.1804 -15.8457 -21.8993 25.0069 2.74022 GPRESSAVG: 140760 68.3491 -52.2536 25.0822 -46.5811 -20.7018 -17.1039 -18.7066 20.8842 7.10616 TIMING: 140760 CPU: 443.974, 0.00308796/step Wall: 443.974, 0.00308796/step, 0.308144 hours remaining, 236.972656 MB of memory in use. ENERGY: 140760 3900.1703 20582.2938 14785.6539 233.7325 -202751.3776 2968.5889 112.4628 0.0000 52050.6890 -108117.7863 299.1360 -160168.4754 -107752.2754 299.1889 -69.0639 -32.6040 764336.0918 18.4826 18.2511 PRESSURE: 140800 -116.807 264.676 -109.39 236.387 -142.822 3.27344 -60.0965 102.801 -494.263 GPRESSURE: 140800 -121.922 316.141 -108.992 258.225 -109.594 -10.0847 -113.35 119.921 -438.7 PRESSAVG: 140800 3.2828 40.2476 53.1022 3.25661 -30.0022 -54.4269 55.3062 58.4208 83.6181 GPRESSAVG: 140800 13.6452 40.0868 50.2133 5.72537 -35.6909 -53.4068 50.2605 65.2052 80.5321 TIMING: 140800 CPU: 444.098, 0.00309156/step Wall: 444.098, 0.00309156/step, 0.308469 hours remaining, 236.972656 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: 140800 3960.8516 20501.1461 14827.6921 233.3161 -202862.9013 3063.0580 103.9772 0.0000 51990.4804 -108182.3798 298.7900 -160172.8603 -107820.2673 299.3031 -251.2975 -223.4053 764756.8933 18.9662 19.4955 PRESSURE: 140840 109.65 -44.6574 -274.498 -10.5543 -69.1484 30.9344 -163.282 110.162 125.904 GPRESSURE: 140840 214.563 -158.125 -266.748 60.7652 -80.9948 -26.474 -155.946 75.9637 127.313 PRESSAVG: 140840 21.6322 41.9622 -134.641 40.1224 50.041 45.7011 -52.0946 123.482 93.1932 GPRESSAVG: 140840 18.8758 50.3872 -136.311 23.436 52.2915 46.4291 -51.2263 121.57 93.9602 TIMING: 140840 CPU: 444.221, 0.00307522/step Wall: 444.221, 0.00307523/step, 0.306805 hours remaining, 236.972656 MB of memory in use. ENERGY: 140840 3909.0084 20577.8355 14827.3972 238.9454 -203017.7356 3239.7970 97.4105 0.0000 51982.6037 -108144.7380 298.7447 -160127.3416 -107783.0948 299.3123 55.4685 86.9604 764748.9395 54.9555 55.0425 PRESSURE: 140880 154.283 -52.9271 9.02241 50.61 -255.916 -52.9188 66.8433 -0.913538 266.983 GPRESSURE: 140880 129.922 -93.7834 -18.4298 5.06281 -145.695 -37.0389 67.7234 -7.75829 221.605 PRESSAVG: 140880 120.423 -73.3013 -141.499 2.99347 -23.2954 -121.938 -49.1703 -44.4206 0.978655 GPRESSAVG: 140880 116.678 -75.6037 -140.039 15.4539 -22.9577 -120.846 -50.6855 -46.589 5.73446 TIMING: 140880 CPU: 444.344, 0.00308431/step Wall: 444.344, 0.0030843/step, 0.307677 hours remaining, 237.113281 MB of memory in use. ENERGY: 140880 3969.6758 20530.8744 14858.1809 224.5633 -202717.3844 3039.6839 107.6254 0.0000 51827.9506 -108158.8303 297.8559 -159986.7808 -107804.3847 299.5625 55.1167 68.6106 765947.3314 32.7019 33.1515 PRESSURE: 140920 30.6794 -24.9137 51.1488 80.1095 199.953 -184.796 84.1511 -138.394 333.207 GPRESSURE: 140920 100.513 -100.659 37.0886 157.345 201.851 -152.134 78.992 -131.15 346.8 PRESSAVG: 140920 20.5853 -91.9266 -30.6099 15.8361 -28.1136 -48.3046 13.9954 -7.34738 -15.7258 GPRESSAVG: 140920 19.7763 -100.756 -27.5063 24.6699 -26.8002 -49.4185 10.0928 -13.5432 -17.1936 TIMING: 140920 CPU: 444.468, 0.00308254/step Wall: 444.468, 0.00308254/step, 0.307466 hours remaining, 237.113281 MB of memory in use. ENERGY: 140920 3932.0681 20546.5192 14857.5742 249.9606 -202965.3828 3216.0506 116.8176 0.0000 52047.4449 -107998.9476 299.1174 -160046.3925 -107643.4863 298.7727 187.9465 216.3877 765021.9510 -7.7513 -8.0725 PRESSURE: 140960 -48.3081 -26.0406 -124.457 49.7993 -317.325 49.1095 -92.6332 103.866 -116.825 GPRESSURE: 140960 -75.6248 -141.504 -147.549 -21.2494 -256.32 9.33233 -72.8922 -4.24298 -86.9488 PRESSAVG: 140960 -22.5535 -137.105 -86.4779 -45.1539 -75.2101 -37.9 -59.9769 10.1642 76.2589 GPRESSAVG: 140960 -21.9845 -137.288 -95.6675 -52.7301 -79.5446 -40.1648 -47.8715 14.4399 80.0189 TIMING: 140960 CPU: 444.591, 0.0030911/step Wall: 444.591, 0.0030911/step, 0.308286 hours remaining, 237.113281 MB of memory in use. ENERGY: 140960 3932.7253 20523.8976 14781.8719 243.3727 -202680.3539 2896.1393 109.6370 0.0000 52121.0264 -108071.6837 299.5403 -160192.7101 -107719.3090 299.0398 -160.8195 -139.6313 765853.7941 -7.1682 -7.1700 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 141000 -125.316 -301.904 -194.151 -257.431 14.9235 -165.717 -135.836 -59.2455 -128.705 GPRESSURE: 141000 -155.387 -182.566 -249.475 -74.7206 105.368 -108.784 -169.235 -19.5961 -92.1985 PRESSAVG: 141000 34.3904 -33.9184 -37.9788 24.0276 79.9012 -72.3488 23.6489 8.00047 63.8859 GPRESSAVG: 141000 32.2302 -36.886 -30.5556 39.4146 85.4342 -69.7973 21.0418 14.1932 60.0481 TIMING: 141000 CPU: 444.754, 0.00406336/step Wall: 444.754, 0.00406336/step, 0.405208 hours remaining, 237.113281 MB of memory in use. ENERGY: 141000 3922.4229 20494.0989 14852.0909 254.5858 -203061.6572 3236.0159 119.5605 0.0000 52206.3287 -107976.5536 300.0305 -160182.8823 -107612.9123 299.1694 -79.6992 -47.4058 766506.9700 59.3925 59.2375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 PRESSURE: 141040 149.246 -77.3586 -41.6749 -43.4091 -278.114 81.101 -34.0286 112.584 -129.645 GPRESSURE: 141040 186.507 -107.276 -8.61812 -63.8386 -197.638 83.9451 -63.6553 30.0426 -187.653 PRESSAVG: 141040 -61.9123 -89.1553 -81.4042 -57.3787 -34.3878 -16.0142 -54.5518 50.5951 7.75073 GPRESSAVG: 141040 -59.6035 -83.2149 -78.8086 -71.0602 -39.3774 -11.8453 -58.5997 34.9841 10.0874 TIMING: 141040 CPU: 444.882, 0.00321036/step Wall: 444.882, 0.00321036/step, 0.320109 hours remaining, 237.113281 MB of memory in use. ENERGY: 141040 3909.4434 20558.7402 14882.8088 252.1328 -203069.7456 3097.9204 117.1809 0.0000 52197.8531 -108053.6658 299.9818 -160251.5189 -107681.3789 299.2676 -86.1709 -66.2612 766810.6632 -29.5164 -29.6312 PRESSURE: 141080 62.8387 46.7321 -113.332 81.7642 64.8201 175.632 -139.066 158.422 158.936 GPRESSURE: 141080 64.6567 7.56399 -61.8448 167.64 138.274 131.06 -219.713 186.455 174.066 PRESSAVG: 141080 -50.1501 -105.245 -27.0672 -67.0092 -102.331 -40.537 -43.921 -47.3863 -33.3465 GPRESSAVG: 141080 -49.7474 -102.857 -24.6884 -65.384 -98.6366 -46.9426 -44.5072 -28.4762 -37.5091 TIMING: 141080 CPU: 445.006, 0.00310331/step Wall: 445.006, 0.00310331/step, 0.3094 hours remaining, 237.316406 MB of memory in use. ENERGY: 141080 3959.3323 20537.7574 14857.9202 227.6841 -202798.4823 3117.7948 114.6902 0.0000 51923.1828 -108060.1204 298.4032 -159983.3033 -107704.3823 298.5194 95.5316 125.6658 767586.6393 -61.9425 -61.9644 PRESSURE: 141120 226.752 -115.987 -11.2096 -70.2931 27.6362 221.295 -74.5087 152.115 111.439 GPRESSURE: 141120 205.477 -161.85 24.457 10.1656 46.7774 316.062 -70.8286 76.3024 201.759 PRESSAVG: 141120 -36.9592 -114.053 -26.1131 -66.3764 2.74908 193.711 -78.8924 154.761 -8.96914 GPRESSAVG: 141120 -40.3697 -123.553 -39.1255 -65.0599 5.40789 194.253 -74.7573 147.134 -8.15482 TIMING: 141120 CPU: 445.13, 0.00309899/step Wall: 445.13, 0.00309899/step, 0.308935 hours remaining, 237.316406 MB of memory in use. ENERGY: 141120 3968.9083 20502.5168 14814.0129 242.8013 -202842.4458 3018.7623 133.4583 0.0000 52115.7866 -108046.1992 299.5101 -160161.9859 -107683.1599 298.8122 121.9422 151.3377 767374.3609 -14.3931 -14.3722 PRESSURE: 141160 -7.42551 -8.74611 273.104 26.1036 16.6795 117.103 218.768 36.7225 -0.209154 GPRESSURE: 141160 -19.0838 -1.19518 185.27 -2.11193 13.5608 108.915 244.388 -64.1356 97.9251 PRESSAVG: 141160 -42.5116 -35.0868 113.815 -3.6689 17.5023 110.009 57.9361 40.1904 -11.7295 GPRESSAVG: 141160 -38.8511 -22.3242 115.351 -20.1583 8.18825 114.64 52.8124 37.7568 -7.93963 TIMING: 141160 CPU: 445.254, 0.00308844/step Wall: 445.254, 0.00308844/step, 0.307849 hours remaining, 237.316406 MB of memory in use. ENERGY: 141160 3968.2102 20562.1310 14870.3833 222.1869 -203007.5247 3213.5968 121.9811 0.0000 52009.9869 -108039.0486 298.9021 -160049.0355 -107676.2738 299.1258 3.0149 30.8007 766343.1152 -12.2463 -12.8675 PRESSURE: 141200 -197.582 -94.7761 -32.6231 -74.961 -65.1258 253.002 -32.5185 108.915 -5.33872 GPRESSURE: 141200 -85.5723 -93.5884 -3.92257 -41.0538 -24.1521 253.319 -7.15882 81.1054 -88.4716 PRESSAVG: 141200 70.5936 -73.357 55.0479 -41.9354 -35.2072 224.469 23.6605 113.018 -3.88426 GPRESSAVG: 141200 65.9752 -70.9992 62.2087 -39.0395 -26.6602 224.689 29.4705 105.815 -6.11091 TIMING: 141200 CPU: 445.379, 0.00311795/step Wall: 445.379, 0.00311795/step, 0.310756 hours remaining, 237.316406 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: 141200 3900.2086 20442.3488 14827.2119 244.2987 -202929.0105 2990.5860 117.8017 0.0000 52293.4137 -108113.1413 300.5310 -160406.5550 -107746.6041 299.3871 -89.3490 -66.0653 766794.8704 10.5007 11.0680 PRESSURE: 141240 -187.541 -91.9868 -96.1144 -60.7596 -252.1 138.82 -76.1621 -10.5744 -10.3735 GPRESSURE: 141240 -157.613 -118.614 -134.313 17.7648 -245.88 126.082 -123.335 -34.4159 9.38693 PRESSAVG: 141240 24.5767 -35.9085 -22.9446 -10.8046 -80.1462 102.153 0.746886 -50.8473 9.02357 GPRESSAVG: 141240 29.924 -41.8796 -25.8297 -1.89854 -82.3907 98.6007 -4.83365 -36.2513 4.92364 TIMING: 141240 CPU: 445.503, 0.00310183/step Wall: 445.503, 0.00310183/step, 0.309114 hours remaining, 237.316406 MB of memory in use. ENERGY: 141240 4030.4500 20486.2407 14862.5376 246.8701 -202842.0271 2958.4487 130.2091 0.0000 51905.7295 -108221.5414 298.3029 -160127.2708 -107852.3185 299.1692 -150.0050 -131.3688 765874.0408 -15.5153 -15.8477 PRESSURE: 141280 -193.125 -52.4805 -140.307 -34.9981 41.4088 -338.163 -136.919 -374.223 -241.909 GPRESSURE: 141280 -78.682 9.71479 -180.865 9.74606 100.685 -386.051 -211.731 -322.199 -329.824 PRESSAVG: 141280 -49.9349 19.539 -73.81 41.3385 20.7481 22.7267 -61.4799 -78.6204 -18.845 GPRESSAVG: 141280 -46.8949 14.0201 -74.3327 46.6784 18.0362 21.6794 -70.4955 -77.4139 -18.6308 TIMING: 141280 CPU: 445.626, 0.00308141/step Wall: 445.626, 0.00308141/step, 0.307045 hours remaining, 237.316406 MB of memory in use. ENERGY: 141280 4049.6922 20510.3874 14868.7237 247.5560 -203074.2102 2973.6726 135.5611 0.0000 52061.6207 -108226.9965 299.1988 -160288.6172 -107861.2850 298.7718 -131.2085 -102.6069 765206.4064 -16.0106 -15.8298 PRESSURE: 141320 55.4489 24.8966 250.463 6.95814 -1.39847 -18.6298 218.943 4.26494 476.715 GPRESSURE: 141320 40.2163 -48.4741 226.295 -70.3169 53.5994 -55.4337 243.515 -93.2198 523.748 PRESSAVG: 141320 55.8157 36.069 -80.859 32.9145 -69.8921 -77.5505 -100.232 -79.5647 9.91195 GPRESSAVG: 141320 51.5006 35.2533 -84.6981 30.5645 -72.0524 -89.6495 -87.9279 -82.6635 15.7017 TIMING: 141320 CPU: 445.749, 0.00306769/step Wall: 445.749, 0.00306769/step, 0.305644 hours remaining, 237.316406 MB of memory in use. ENERGY: 141320 3947.7748 20590.1519 14919.7145 234.4596 -203497.5189 3392.4556 138.2118 0.0000 52000.1053 -108274.6452 298.8453 -160274.7506 -107913.6966 299.3095 176.9219 205.8547 765136.7710 -1.3881 -1.6167 PRESSURE: 141360 263.197 -136.166 -39.2968 -199.566 -74.9029 -219.657 -46.0166 -84.8264 99.803 GPRESSURE: 141360 290.751 -93.4132 -58.9025 -201.715 2.88043 -252.855 59.8242 8.98515 59.7846 PRESSAVG: 141360 45.3913 22.6886 -6.70701 -17.8119 21.883 -197.422 -19.5219 -111.97 31.2967 GPRESSAVG: 141360 49.8679 27.095 1.55819 -25.9286 26.2629 -187.191 -16.2013 -115.533 21.7992 TIMING: 141360 CPU: 445.872, 0.00308973/step Wall: 445.872, 0.00308973/step, 0.307805 hours remaining, 237.316406 MB of memory in use. ENERGY: 141360 3966.1566 20571.5146 14962.5162 267.0253 -203544.0579 3256.7364 126.7799 0.0000 52160.5071 -108232.8218 299.7672 -160393.3289 -107875.9004 299.7258 96.0324 117.8053 764582.4291 32.8570 32.6434 PRESSURE: 141400 -54.7519 -179.824 4.14366 -223.75 109.596 126.76 37.8289 360.356 -7.79479 GPRESSURE: 141400 62.1834 -74.396 7.74906 -293.156 85.3955 107.507 -27.5993 343.438 -25.141 PRESSAVG: 141400 31.1493 23.5143 -38.189 -34.7075 -67.9154 -40.6141 -25.4198 147.743 -11.3479 GPRESSAVG: 141400 21.8385 29.1997 -39.7137 -33.6313 -64.0357 -40.5437 -31.7132 148.364 -5.18115 TIMING: 141400 CPU: 445.996, 0.00310544/step Wall: 445.996, 0.00310544/step, 0.309337 hours remaining, 237.316406 MB of memory in use. ENERGY: 141400 4043.3282 20595.4553 14902.6152 261.2238 -203343.1085 3123.1139 124.6958 0.0000 52116.0746 -108176.6017 299.5118 -160292.6763 -107813.9622 299.6505 15.6831 40.8126 764033.9726 -16.0380 -15.7928 PRESSURE: 141440 101.701 -25.5298 -379.021 -34.2299 -285.653 -22.6718 -282.965 185.709 150.302 GPRESSURE: 141440 146.061 -92.6852 -387.608 -104.413 -297.143 -125.623 -441.508 123.181 186.068 PRESSAVG: 141440 0.808222 -72.2459 -143.978 -101.212 -18.9684 -101.882 -82.5291 118.931 93.1758 GPRESSAVG: 141440 4.77854 -76.8991 -143.499 -109.505 -25.1392 -104.709 -82.9499 111.473 94.7424 TIMING: 141440 CPU: 446.12, 0.00309729/step Wall: 446.12, 0.00309729/step, 0.308491 hours remaining, 237.316406 MB of memory in use. ENERGY: 141440 3934.3159 20645.6819 14890.0538 254.7851 -203011.5286 3130.7465 114.2060 0.0000 51833.6397 -108208.0996 297.8886 -160041.7393 -107844.1370 298.7905 -11.2167 11.6621 765275.1956 25.0052 24.7939 PRESSURE: 141480 225.538 -211.446 43.689 -231.994 27.2019 184.137 176.271 241.224 -92.2721 GPRESSURE: 141480 140.901 -90.4654 50.5336 -183.665 115.711 208.247 197.182 198.883 -5.99211 PRESSAVG: 141480 86.5298 -34.4573 -139.666 -42.6625 -84.0963 -60.1464 -27.1055 79.813 -61.8339 GPRESSAVG: 141480 82.387 -39.6725 -142.043 -30.5386 -77.0906 -49.6311 -20.3559 84.6778 -62.7837 TIMING: 141480 CPU: 446.244, 0.0031038/step Wall: 446.244, 0.0031038/step, 0.309104 hours remaining, 237.316406 MB of memory in use. ENERGY: 141480 4010.7468 20512.4348 14867.6924 260.2739 -202995.2829 3035.2598 118.8493 0.0000 51937.9829 -108252.0431 298.4883 -160190.0260 -107891.2789 298.5881 53.4892 83.5400 764732.3826 -19.8001 -19.1625 PRESSURE: 141520 170.841 59.6814 -175.883 24.2963 432.13 162.961 -38.0779 104.347 -85.9305 GPRESSURE: 141520 291.407 43.2167 -193.031 -35.4028 328.484 205.656 31.8669 90.6007 -13.1273 PRESSAVG: 141520 -37.4391 -0.503105 -50.7374 -30.9864 115.288 76.705 95.0968 64.3822 40.7828 GPRESSAVG: 141520 -29.5067 4.94831 -50.532 -37.415 106.146 60.5103 86.5618 70.0091 40.5222 TIMING: 141520 CPU: 446.369, 0.00312301/step Wall: 446.369, 0.00312301/step, 0.310983 hours remaining, 237.316406 MB of memory in use. ENERGY: 141520 3992.2188 20493.4535 14883.7732 259.8016 -203156.2215 3108.8834 118.4056 0.0000 51916.5206 -108383.1648 298.3650 -160299.6853 -108016.3932 298.9343 172.3469 202.2544 764437.8664 39.5437 39.0538 PRESSURE: 141560 584.411 -118.163 212.274 -125.51 141.908 186.208 253.106 130.685 415.34 GPRESSURE: 141560 589.212 -120.698 200.355 85.8433 226.954 103.433 214.081 191.933 403.526 PRESSAVG: 141560 41.0985 4.70606 -83.9788 -24.6765 -17.6054 152.852 18.9135 80.0822 -28.6991 GPRESSAVG: 141560 43.1015 13.6321 -87.9765 -16.6617 -15.6954 168.781 27.1571 71.5839 -31.3136 TIMING: 141560 CPU: 446.494, 0.00310846/step Wall: 446.494, 0.00310846/step, 0.309499 hours remaining, 237.316406 MB of memory in use. ENERGY: 141560 3930.5089 20434.1260 14864.6662 256.4718 -203504.9494 3328.7382 121.2544 0.0000 52207.4704 -108361.7135 300.0370 -160569.1838 -107990.3620 299.1951 380.5529 406.5637 764424.9613 -1.7353 -1.3025 PRESSURE: 141600 244.938 -71.2744 52.6291 -6.94614 12.6986 -85.322 -29.5518 -153.423 -150.03 GPRESSURE: 141600 167.342 -233.725 30.4574 -2.35485 99.6651 -140.518 -78.2994 -178.318 -77.4628 PRESSAVG: 141600 -22.2731 -35.4192 76.9698 -1.13084 -25.3043 -31.5229 51.2804 -94.0342 37.3612 GPRESSAVG: 141600 -28.8902 -55.135 76.5268 3.68585 -27.5909 -39.9916 45.2845 -83.4924 45.4849 TIMING: 141600 CPU: 446.617, 0.00308955/step Wall: 446.617, 0.00308955/step, 0.307582 hours remaining, 237.316406 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: 141600 3921.0374 20606.1222 14902.0167 253.5346 -203356.1464 3212.5560 125.7817 0.0000 51886.4203 -108448.6776 298.1920 -160335.0978 -108094.1641 299.1497 35.8692 63.1813 764717.1206 -3.4054 -3.6654 PRESSURE: 141640 300.187 -0.759021 462.765 86.1607 453.538 -253.445 329.226 -277.011 208.021 GPRESSURE: 141640 373.048 135.437 333.639 -16.5266 370.394 -186.458 385.011 -242.678 302.606 PRESSAVG: 141640 24.3909 -54.2396 151.473 22.2463 -67.7697 -31.8068 36.6736 -90.8424 -46.2412 GPRESSAVG: 141640 31.0015 -46.3658 154.008 8.90292 -65.7303 -26.2231 34.5644 -96.6124 -55.9984 TIMING: 141640 CPU: 446.74, 0.00307942/step Wall: 446.74, 0.00307942/step, 0.306539 hours remaining, 237.316406 MB of memory in use. ENERGY: 141640 3846.8774 20535.1884 14907.1018 238.5230 -203053.3954 2968.6429 113.9485 0.0000 52001.3899 -108441.7236 298.8527 -160443.1135 -108079.3315 298.1508 320.5821 348.6828 765221.8662 -29.8733 -30.2424 PRESSURE: 141680 397.186 -24.0511 -23.5669 51.4444 142.955 80.6716 -175.328 141.828 149.933 GPRESSURE: 141680 387.12 -66.4956 48.3908 6.48398 237.355 84.3368 -159.049 185.952 146.383 PRESSAVG: 141680 8.27387 -70.5676 197.401 15.779 57.6414 -46.2718 51.3042 -6.95439 25.009 GPRESSAVG: 141680 4.67531 -67.4654 195.469 33.0127 61.4352 -49.6635 64.6003 -16.5099 24.7197 TIMING: 141680 CPU: 446.864, 0.00308667/step Wall: 446.864, 0.00308667/step, 0.307226 hours remaining, 237.316406 MB of memory in use. ENERGY: 141680 3974.0307 20468.5491 14898.8369 246.4634 -203000.2970 2863.4584 111.0370 0.0000 51873.1534 -108564.7681 298.1157 -160437.9215 -108213.0798 298.2906 230.0247 256.9528 764925.8356 30.3081 30.2768 PRESSURE: 141720 -177.762 -110.928 -30.3145 -60.9938 88.9918 308.581 -124.359 384.364 51.2907 GPRESSURE: 141720 -128.965 -101.531 -19.2244 -1.26146 161.941 148.743 -121.684 331.522 21.4157 PRESSAVG: 141720 -67.11 -61.0266 -7.73098 -0.423325 90.9273 -77.9968 -132.351 -18.4086 -66.4379 GPRESSAVG: 141720 -66.4329 -49.2365 -7.71763 -21.0178 90.863 -84.4781 -143.007 -7.40234 -66.6455 TIMING: 141720 CPU: 446.987, 0.0030827/step Wall: 446.987, 0.0030827/step, 0.306797 hours remaining, 237.316406 MB of memory in use. ENERGY: 141720 3962.8171 20568.1320 14802.6285 245.9409 -203077.3679 2925.3869 117.1609 0.0000 51868.0814 -108587.2201 298.0866 -160455.3015 -108225.7273 298.3394 -12.4933 18.1309 764578.7938 -14.2068 -14.0718 PRESSURE: 141760 -48.7902 -130.194 158.52 -129.097 -11.9186 -28.6962 137.14 65.9734 458.425 GPRESSURE: 141760 6.79747 -110.29 75.5739 -91.7085 -48.6882 -105.239 69.5438 128.424 496.621 PRESSAVG: 141760 -30.1876 97.605 26.7927 119.031 -5.58403 2.67263 -36.9803 95.6544 -1.28569 GPRESSAVG: 141760 -24.7401 81.1901 32.486 134.122 -10.0693 14.1411 -45.8112 90.0373 -2.04085 TIMING: 141760 CPU: 447.11, 0.00306445/step Wall: 447.11, 0.00306445/step, 0.304947 hours remaining, 237.316406 MB of memory in use. ENERGY: 141760 3892.2595 20555.1639 14864.4278 239.5258 -203341.9842 3111.5472 122.4864 0.0000 51996.8572 -108559.7164 298.8267 -160556.5735 -108193.7907 298.2335 132.5721 151.5767 764733.9483 -12.3524 -12.2834 PRESSURE: 141800 -29.2426 221.47 -73.5803 218.639 -455.705 -78.1918 -78.0095 -47.5843 -12.3072 GPRESSURE: 141800 -42.2946 274.978 -57.6811 253.959 -315.279 2.06034 -75.8934 -150.041 -48.4467 PRESSAVG: 141800 -36.0989 -22.7379 -19.4685 -22.7673 -13.6936 -105.378 -18.2598 -38.962 -10.5576 GPRESSAVG: 141800 -40.1704 -11.5523 -17.4827 -26.473 -11.4925 -98.461 2.72695 -52.4562 -9.49269 TIMING: 141800 CPU: 447.233, 0.00308103/step Wall: 447.233, 0.00308104/step, 0.306563 hours remaining, 237.316406 MB of memory in use. ENERGY: 141800 4014.1648 20610.0485 14820.0749 255.5290 -203631.5489 3285.9376 117.5220 0.0000 51997.2564 -108531.0157 298.8289 -160528.2721 -108173.1119 298.2151 -165.7515 -135.3402 765426.2728 -20.1167 -20.3852 PRESSURE: 141840 -4.53196 14.8154 -96.124 7.60169 25.7162 -148.936 -74.6959 -77.8491 -369.305 GPRESSURE: 141840 28.6323 87.4553 3.08849 -62.8209 110.153 -160.514 -194.679 -100.816 -404.035 PRESSAVG: 141840 103.396 2.52945 -50.4105 -0.251766 36.8444 -38.6918 -49.4944 1.15912 30.5822 GPRESSAVG: 141840 104.244 -6.02182 -57.4052 11.2121 38.4055 -44.2724 -51.6605 15.3942 28.712 TIMING: 141840 CPU: 447.356, 0.00307787/step Wall: 447.356, 0.00307786/step, 0.306213 hours remaining, 237.316406 MB of memory in use. ENERGY: 141840 3979.5299 20562.3956 14878.7024 235.7533 -203323.0043 3160.5408 117.0605 0.0000 51862.7428 -108526.2789 298.0559 -160389.0218 -108172.6048 298.3133 -116.0403 -88.4164 765484.8270 56.9408 57.1204 PRESSURE: 141880 -139.989 121.22 64.5248 113.682 149.337 -104.5 75.6717 3.71302 -86.4286 GPRESSURE: 141880 -96.0123 4.45689 68.1203 60.325 198.056 -75.5579 27.0796 50.2468 -92.4217 PRESSAVG: 141880 10.0476 -43.7843 -71.5051 -49.8343 -58.8513 -110.349 -55.7848 -18.683 8.3988 GPRESSAVG: 141880 9.07019 -42.963 -78.2366 -66.1188 -60.4898 -116.187 -65.4613 -11.2331 11.5632 TIMING: 141880 CPU: 447.48, 0.00309964/step Wall: 447.48, 0.00309964/step, 0.308345 hours remaining, 237.316406 MB of memory in use. ENERGY: 141880 3951.0570 20403.2486 14872.5362 243.5733 -203197.3254 3097.2425 103.0429 0.0000 52039.2400 -108487.3849 299.0702 -160526.6249 -108130.4277 298.0215 -25.6933 3.2075 766114.9204 -13.4683 -13.2855 PRESSURE: 141920 221.538 23.3175 -52.6678 -32.0442 254.036 -203.378 18.1558 -135.982 -222.504 GPRESSURE: 141920 296.686 92.6796 -36.1148 -69.0713 206.128 -103.684 -48.1569 -99.6801 -185.011 PRESSAVG: 141920 9.40186 -93.2682 -92.0484 -128.398 28.9758 -78.8149 -56.0557 9.65764 3.70539 GPRESSAVG: 141920 8.66825 -89.8933 -88.0546 -116.332 34.5389 -84.7522 -51.7656 1.76945 0.578882 TIMING: 141920 CPU: 447.603, 0.00307351/step Wall: 447.603, 0.00307351/step, 0.305712 hours remaining, 237.316406 MB of memory in use. ENERGY: 141920 3935.8646 20580.4583 14804.5176 237.3596 -203090.2662 3149.4201 113.3496 0.0000 51765.5091 -108503.7873 297.4971 -160269.2964 -108145.1748 298.5534 84.3567 105.9343 765465.9766 14.0277 14.5953 PRESSURE: 141960 -132.621 -103.719 -179.117 -148.591 2.88039 -46.8323 -56.1621 14.6533 271.227 GPRESSURE: 141960 -104.705 -91.1342 -152.704 -127.521 74.0672 7.703 -66.5537 -91.4478 254.385 PRESSAVG: 141960 41.118 31.7172 -52.9505 -23.7745 -18.5743 -135.78 51.0769 -76.5601 -30.0128 GPRESSAVG: 141960 40.2341 19.1196 -47.3431 -28.6716 -18.9783 -126.243 42.1837 -80.2415 -29.3648 TIMING: 141960 CPU: 447.726, 0.00307815/step Wall: 447.726, 0.00307815/step, 0.306139 hours remaining, 237.316406 MB of memory in use. ENERGY: 141960 3984.2950 20458.2715 14805.9310 271.8558 -202969.5485 2980.7382 111.6389 0.0000 51985.5764 -108371.2418 298.7618 -160356.8181 -108020.6218 298.0688 47.1620 74.5824 766082.9412 -2.4897 -2.7030 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142000 -53.1175 -221.557 -272.854 -237.391 -285.054 -154.064 -100.985 -112.085 -230.847 GPRESSURE: 142000 -47.9078 -107.365 -332.583 -186.473 -207.164 -179.954 -226.679 -123.558 -230.697 PRESSAVG: 142000 -60.5113 -118.446 -188.807 -150.453 91.5333 -80.8194 -54.7526 -29.8411 -30.4548 GPRESSAVG: 142000 -57.8597 -106.096 -197.16 -144.35 88.1883 -80.9023 -51.2709 -27.6479 -28.9009 TIMING: 142000 CPU: 447.873, 0.00366745/step Wall: 447.873, 0.00366745/step, 0.364708 hours remaining, 237.316406 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: 142000 4009.3398 20580.5345 14718.6627 272.1255 -202734.2635 2909.2816 127.3435 0.0000 51834.7809 -108282.1949 297.8952 -160116.9758 -107923.7471 298.8511 -189.6727 -161.9229 766736.4292 0.1891 0.4759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 PRESSURE: 142040 -169.127 142.497 33.0943 163.361 -220.832 -186.509 149.069 -148.869 -549.568 GPRESSURE: 142040 -196.248 30.3509 78.4497 58.2685 -186.855 -211.761 65.954 -124.533 -480.769 PRESSAVG: 142040 20.7947 -95.9923 -235.859 -88.8541 -48.9622 -116.079 -75.4297 -78.1743 -22.2318 GPRESSAVG: 142040 16.5166 -97.6568 -228.465 -113.228 -44.8457 -120.592 -68.2415 -64.8213 -23.4648 TIMING: 142040 CPU: 447.999, 0.00315413/step Wall: 447.999, 0.00315413/step, 0.313626 hours remaining, 237.316406 MB of memory in use. ENERGY: 142040 3928.9568 20481.4247 14812.4730 242.9610 -202891.7816 2812.7638 118.1482 0.0000 52064.0542 -108430.9998 299.2128 -160495.0540 -108066.6078 298.8338 -313.1756 -287.9577 766704.4806 -16.7998 -17.2646 PRESSURE: 142080 -255.787 -141.515 -219.384 -78.1941 100.109 -306.427 -240.602 -252.735 -80.5844 GPRESSURE: 142080 -148.913 -47.2177 -326.484 61.2476 117.586 -240.66 -71.1745 -176.535 -134.429 PRESSAVG: 142080 -30.33 -35.6498 -138.852 5.78565 53.5279 -79.7932 -96.1235 -39.7404 -44.3669 GPRESSAVG: 142080 -29.1682 -40.9228 -147.949 23.1188 52.9358 -80.7172 -93.5034 -45.6275 -42.7065 TIMING: 142080 CPU: 448.122, 0.00307388/step Wall: 448.122, 0.00307388/step, 0.305612 hours remaining, 237.316406 MB of memory in use. ENERGY: 142080 3955.5245 20418.1814 14823.3676 251.2500 -203300.9517 3189.7468 110.9383 0.0000 52187.3697 -108364.5734 299.9215 -160551.9431 -107997.8817 299.0827 -78.7542 -55.2520 765630.1409 -7.0563 -6.3129 PRESSURE: 142120 -71.1129 -76.0586 179.535 -1.30177 -72.5188 16.4232 114.148 64.6725 -333.345 GPRESSURE: 142120 15.2678 -117.982 133.719 -26.4129 -162.911 -5.46179 -45.0621 -60.057 -237.584 PRESSAVG: 142120 93.8398 -100.53 87.2972 -30.7339 10.8357 -75.1048 40.0052 -25.1199 64.5039 GPRESSAVG: 142120 94.5527 -93.7659 101.071 -40.996 7.50213 -78.5466 32.3346 -29.3209 65.9488 TIMING: 142120 CPU: 448.246, 0.00308924/step Wall: 448.246, 0.00308924/step, 0.307105 hours remaining, 237.316406 MB of memory in use. ENERGY: 142120 4004.8313 20358.5807 14809.4045 243.2298 -202980.2421 3223.8053 115.2834 0.0000 51862.6532 -108362.4539 298.0554 -160225.1071 -107997.1035 298.2694 -158.9924 -128.4088 766200.6872 56.3931 56.0012 PRESSURE: 142160 88.8209 -88.9795 189.928 -34.901 -533.344 53.3851 144.644 -40.9361 -255.109 GPRESSURE: 142160 -47.5843 -36.8533 175.258 9.22912 -331.825 56.3501 157.085 134.534 -223.044 PRESSAVG: 142160 76.66 -53.3591 66.9724 13.2215 -114.562 23.3291 0.631238 -5.71454 4.4586 GPRESSAVG: 142160 75.0067 -52.6835 60.0326 15.8794 -108.636 32.1704 -2.05122 -4.89404 1.76391 TIMING: 142160 CPU: 448.369, 0.00309374/step Wall: 448.369, 0.00309374/step, 0.307518 hours remaining, 237.316406 MB of memory in use. ENERGY: 142160 3987.8746 20479.5796 14855.8773 236.1167 -203098.0898 3021.4634 122.8225 0.0000 52065.5360 -108328.8197 299.2214 -160394.3557 -107962.6855 298.3984 -233.2109 -200.8179 767398.7707 -11.1478 -10.6217 PRESSURE: 142200 -72.9255 -52.4 -206.62 -17.7958 -166.044 327.344 -237.328 194.342 321.179 GPRESSURE: 142200 31.0931 86.5308 -212.909 -48.5385 -268.453 378.74 -153.632 284.515 384.283 PRESSAVG: 142200 16.2181 -53.5048 -55.1102 -9.50502 2.54051 206.522 -83.3792 91.2227 -20.2479 GPRESSAVG: 142200 22.4958 -62.4286 -60.9961 4.59886 -6.88554 200.626 -71.424 95.421 -17.8384 TIMING: 142200 CPU: 448.493, 0.00308439/step Wall: 448.493, 0.00308439/step, 0.306555 hours remaining, 237.316406 MB of memory in use. ENERGY: 142200 4013.6454 20607.7958 14819.2957 236.1582 -203194.2733 3095.7171 124.5272 0.0000 52010.2739 -108286.8600 298.9038 -160297.1339 -107933.0935 299.4861 27.4034 48.9746 765951.3931 -0.4964 -0.7427 PRESSURE: 142240 -110.02 20.8425 -38.9123 11.1332 -176.765 111.705 -28.3085 47.3221 -419.278 GPRESSURE: 142240 -154.042 2.94584 -60.2599 -4.00764 -58.8071 150.124 11.3079 46.6431 -397.514 PRESSAVG: 142240 72.6565 -66.8923 -114.04 -49.531 -137.751 179.357 -135.775 78.5629 55.7031 GPRESSAVG: 142240 67.5177 -60.7578 -116.366 -54.0385 -131.673 173.158 -144.483 86.2781 57.7595 TIMING: 142240 CPU: 448.616, 0.00308548/step Wall: 448.616, 0.00308548/step, 0.306628 hours remaining, 237.316406 MB of memory in use. ENERGY: 142240 4100.3051 20471.6052 14845.8773 240.6501 -202944.0566 3039.0520 122.0072 0.0000 51981.1643 -108143.3954 298.7365 -160124.5597 -107784.4112 299.6972 -235.3541 -203.4542 767124.7555 -3.1303 -2.1318 PRESSURE: 142280 342.775 -19.3719 2.01726 -59.3031 133.09 115.166 45.7209 70.8637 -398.319 GPRESSURE: 142280 365.285 57.1014 -9.43683 -7.46111 178.762 133.379 -1.26982 63.2118 -389.522 PRESSAVG: 142280 115.95 -15.2515 -5.80463 -51.9689 16.8019 117.969 25.3223 68.7455 -1.15048 GPRESSAVG: 142280 121.335 -12.7322 11.2239 -60.2948 12.2759 124.78 30.8737 67.7496 -2.6749 TIMING: 142280 CPU: 448.74, 0.00308453/step Wall: 448.74, 0.00308453/step, 0.306499 hours remaining, 237.316406 MB of memory in use. ENERGY: 142280 4052.6426 20546.3047 14847.5548 249.9423 -203333.7459 3029.7897 116.1472 0.0000 52311.1166 -108180.2479 300.6327 -160491.3646 -107815.5668 300.5854 25.8486 51.5083 765437.3146 43.8673 43.6452 PRESSURE: 142320 -95.669 32.9975 62.8734 -15.2261 -87.7026 -66.8108 169.757 -85.5595 171.183 GPRESSURE: 142320 -102.153 108.107 73.9474 53.3246 0.871305 -89.5286 198.52 23.4969 178.952 PRESSAVG: 142320 35.6406 2.2976 7.88505 -34.7687 -8.14785 53.9038 88.3218 9.84843 32.3844 GPRESSAVG: 142320 33.2053 -0.384069 -3.84541 -31.4015 -5.38555 55.5546 85.6863 3.22613 31.5227 TIMING: 142320 CPU: 448.863, 0.00308959/step Wall: 448.863, 0.00308959/step, 0.306968 hours remaining, 237.316406 MB of memory in use. ENERGY: 142320 3954.6547 20614.3310 14866.2980 235.6384 -202877.8968 3137.1431 113.5729 0.0000 51847.0065 -108109.2523 297.9655 -159956.2588 -107752.4211 299.5074 -4.0630 25.8899 765272.2310 19.9591 19.7808 PRESSURE: 142360 -350.275 125.815 -108.93 91.8693 42.0249 -186.974 1.11969 -136.819 -63.2662 GPRESSURE: 142360 -231.049 151.974 -134.953 48.1497 -2.42014 -176.896 29.5111 -66.6736 -58.2269 PRESSAVG: 142360 -5.20417 25.2472 -82.5243 -25.5847 74.1951 -60.4682 30.3997 -43.7996 36.121 GPRESSAVG: 142360 -2.8197 31.1523 -77.8445 -33.1769 71.8523 -58.2309 28.2926 -50.2694 35.5248 TIMING: 142360 CPU: 448.987, 0.00308976/step Wall: 448.987, 0.00308976/step, 0.306951 hours remaining, 237.316406 MB of memory in use. ENERGY: 142360 4079.6719 20418.7845 14778.8053 219.8975 -202703.3087 2933.9556 114.1077 0.0000 52059.6038 -108098.4825 299.1873 -160158.0863 -107746.7273 299.7524 -123.8388 -97.2320 765702.9702 35.0373 34.8525 PRESSURE: 142400 171.544 197.104 -45.2584 145.614 63.7743 96.5848 52.4909 206.635 112.323 GPRESSURE: 142400 146.739 150.317 -67.0588 113.287 98.313 115.566 -1.22916 161.55 186.232 PRESSAVG: 142400 -64.4234 49.6803 -120.259 8.55898 84.613 -52.179 -13.9139 40.7419 29.4004 GPRESSAVG: 142400 -66.9089 45.1276 -123.634 14.0214 84.7143 -49.5653 -9.73549 43.6431 33.7572 TIMING: 142400 CPU: 449.111, 0.00309592/step Wall: 449.111, 0.00309593/step, 0.307529 hours remaining, 237.316406 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: 142400 3935.9840 20594.8120 14798.6699 228.8495 -203300.1971 3313.6010 115.1004 0.0000 52108.1026 -108205.0776 299.4660 -160313.1802 -107841.6475 299.0562 115.8803 143.7611 766451.0724 16.5300 17.1875 PRESSURE: 142440 69.661 -1.60941 -46.0175 -22.1864 179.248 -91.9557 20.1153 -11.0988 122.662 GPRESSURE: 142440 187.736 93.4985 -103.263 -46.8218 187.389 -51.8168 20.3 -25.0138 76.5615 PRESSAVG: 142440 81.542 87.3834 -97.103 48.8538 -74.6577 39.0368 -12.2759 137.341 -24.4493 GPRESSAVG: 142440 83.9066 85.4888 -95.8882 54.414 -73.1386 37.0007 -9.35595 137.891 -28.5008 TIMING: 142440 CPU: 449.234, 0.00309293/step Wall: 449.234, 0.00309292/step, 0.307196 hours remaining, 237.316406 MB of memory in use. ENERGY: 142440 3927.6505 20512.0324 14805.8837 256.9490 -203277.5530 3231.6916 121.5785 0.0000 52201.5242 -108220.2430 300.0029 -160421.7673 -107854.2607 299.0698 123.8572 150.5623 766480.5920 -5.8550 -5.9109 PRESSURE: 142480 51.1553 38.4726 145.609 85.8183 -112.144 110.735 107.758 82.6941 129.491 GPRESSURE: 142480 38.1695 14.9577 180.884 78.1637 -145.109 132.915 28.4605 -37.2739 278.897 PRESSAVG: 142480 -16.798 127.566 52.5847 141.448 -110.461 34.1566 70.3129 52.7758 3.69172 GPRESSAVG: 142480 -18.2034 125.428 56.33 138.163 -113.932 35.3163 61.5349 47.3137 9.32869 TIMING: 142480 CPU: 449.358, 0.00308893/step Wall: 449.358, 0.00308893/step, 0.306765 hours remaining, 237.316406 MB of memory in use. ENERGY: 142480 3990.1663 20333.3378 14810.5294 262.8432 -203310.8763 3418.8626 119.5009 0.0000 52226.3439 -108149.2922 300.1455 -160375.6361 -107782.6729 299.5153 22.8340 57.3189 766635.8074 -41.1890 -40.9355 PRESSURE: 142520 -21.8119 45.0638 -139.232 120.286 -83.2829 324.373 -266.233 270.395 -384.396 GPRESSURE: 142520 1.69508 -13.7511 -136.648 87.3709 -68.0432 338.264 -108.89 352.626 -360.782 PRESSAVG: 142520 95.0373 -39.9142 5.20971 20.8859 -18.4518 131.757 -82.3141 95.7799 -15.9582 GPRESSAVG: 142520 98.3816 -38.3177 -0.366232 20.4914 -15.0985 129.049 -80.7684 110.349 -23.5528 TIMING: 142520 CPU: 449.481, 0.00308045/step Wall: 449.481, 0.00308045/step, 0.305889 hours remaining, 237.316406 MB of memory in use. ENERGY: 142520 4055.0267 20458.4863 14842.3038 251.8298 -202855.7163 2982.2376 116.6500 0.0000 51948.7339 -108200.4481 298.5501 -160149.1820 -107840.9264 299.3576 -163.1637 -142.3766 767402.1446 20.2091 19.9101 PRESSURE: 142560 -151.703 64.3142 19.5046 164.679 46.7696 58.2224 -125.923 20.2431 -100.138 GPRESSURE: 142560 -81.681 138.255 -103.976 157.832 28.7572 -28.0665 -148.076 -73.2685 -60.9788 PRESSAVG: 142560 19.3414 43.8162 85.0391 138.703 -6.61591 153.705 -58.7366 102.925 -3.0312 GPRESSAVG: 142560 13.4397 42.6832 83.5777 141.483 -6.05065 152.426 -71.9547 104.362 0.762436 TIMING: 142560 CPU: 449.604, 0.0030724/step Wall: 449.604, 0.0030724/step, 0.305055 hours remaining, 237.316406 MB of memory in use. ENERGY: 142560 3984.7846 20517.2512 14778.2738 231.4793 -202884.4656 2995.4510 107.1472 0.0000 51956.2888 -108313.7897 298.5935 -160270.0785 -107951.2707 298.7639 -68.3573 -37.9675 767403.6538 3.2314 2.7172 PRESSURE: 142600 -306.258 -97.8134 219.559 -22.1351 55.0572 -209.732 91.1486 -297.644 -74.7565 GPRESSURE: 142600 -170.578 -33.5667 235.687 -81.3892 27.6258 -197.384 68.3804 -239.539 -89.5339 PRESSAVG: 142600 58.4795 -31.9225 64.2199 58.6355 26.6339 67.9494 -69.9347 2.49148 27.3025 GPRESSAVG: 142600 66.9045 -24.6664 62.5111 51.7898 21.6606 72.0688 -52.6378 -12.067 23.9967 TIMING: 142600 CPU: 449.727, 0.00307973/step Wall: 449.727, 0.00307973/step, 0.305749 hours remaining, 237.316406 MB of memory in use. ENERGY: 142600 3998.8727 20516.3119 14763.3485 264.9632 -203183.4315 3151.4381 120.4489 0.0000 52079.5673 -108288.4808 299.3020 -160368.0482 -107930.3710 299.1240 -108.6526 -77.4953 767068.2518 37.4720 37.5206 PRESSURE: 142640 35.9792 -35.4451 -19.9444 -16.9765 -323.403 118.557 -53.6764 68.4355 -327.717 GPRESSURE: 142640 45.5701 -95.4736 -107.298 -25.7386 -276.309 88.7834 -98.8207 -36.5322 -306.809 PRESSAVG: 142640 117.507 -47.304 115.521 5.5256 -56.3326 -73.4739 29.8258 -142.732 -3.75331 GPRESSAVG: 142640 113.352 -55.3238 119.88 12.4638 -53.6796 -75.776 34.4894 -137.722 -2.38989 TIMING: 142640 CPU: 449.85, 0.00307314/step Wall: 449.85, 0.00307314/step, 0.305061 hours remaining, 237.316406 MB of memory in use. ENERGY: 142640 4044.6348 20469.5504 14876.3401 227.6862 -202772.4136 2919.7406 118.2106 0.0000 51857.1608 -108259.0901 298.0238 -160116.2509 -107893.4230 298.2272 -205.0467 -179.1826 767914.6799 19.1405 19.0940 PRESSURE: 142680 -41.9218 -46.071 7.99897 -94.8769 -176.168 -164.602 60.1227 -182.02 -42.2359 GPRESSURE: 142680 -2.98739 -61.1633 62.9828 10.3822 -119.348 -106.316 88.8572 -52.8769 -54.6455 PRESSAVG: 142680 17.0642 -13.6951 -13.9193 -35.0716 -37.5444 36.8941 -5.61634 7.31855 -7.09707 GPRESSAVG: 142680 19.2488 -9.59838 -17.3533 -32.2537 -39.5159 38.7933 -14.9242 2.12576 -6.8376 TIMING: 142680 CPU: 449.973, 0.00308482/step Wall: 449.973, 0.00308482/step, 0.306185 hours remaining, 237.316406 MB of memory in use. ENERGY: 142680 3969.2646 20650.5469 14830.0899 246.8793 -202653.8576 2950.9756 125.1893 0.0000 51687.2402 -108193.6720 297.0473 -159880.9121 -107844.1151 298.5832 -86.7754 -58.9938 767040.7383 -9.1924 -9.0349 PRESSURE: 142720 65.3878 -126.248 151.919 -203.987 57.9406 149.637 230.889 220.236 -159.309 GPRESSURE: 142720 105.015 -136.886 78.6944 -263.307 60.5891 122.541 193.174 9.8568 -126.068 PRESSAVG: 142720 85.9404 -20.7421 -35.7571 -91.4164 -109.388 -95.2236 33.2562 -70.0412 -5.83113 GPRESSAVG: 142720 83.0281 -11.1154 -29.3411 -101.928 -107.163 -93.4922 26.9766 -66.8963 -4.60205 TIMING: 142720 CPU: 450.097, 0.00309141/step Wall: 450.097, 0.00309141/step, 0.306805 hours remaining, 237.316406 MB of memory in use. ENERGY: 142720 4047.1414 20421.2793 14851.5196 253.6712 -202805.0946 2767.2896 114.8113 0.0000 52153.9833 -108195.3990 299.7297 -160349.3823 -107832.3195 298.6608 -11.9936 13.1786 765956.7135 -9.7595 -9.5789 PRESSURE: 142760 -510.522 -206.447 -322.513 -305.822 86.9481 -345.447 -210.923 -293.739 -77.72 GPRESSURE: 142760 -362.412 -197.07 -332.235 -272.005 99.6313 -276.491 -51.9994 -291.944 -136.336 PRESSAVG: 142760 -178.012 84.4438 -232.823 -9.25905 93.6626 -169.08 -128.841 -102.181 -67.8895 GPRESSAVG: 142760 -174.003 79.2571 -234.006 -6.325 98.2733 -174.44 -125.328 -113.254 -74.8195 TIMING: 142760 CPU: 450.22, 0.00307886/step Wall: 450.22, 0.00307886/step, 0.305526 hours remaining, 237.316406 MB of memory in use. ENERGY: 142760 4022.3844 20548.6597 14856.7937 236.2693 -202887.3025 2923.0877 123.6994 0.0000 52012.0853 -108164.3230 298.9142 -160176.4083 -107815.5431 298.9133 -167.0980 -133.0389 765981.9284 -50.7465 -50.1832 PRESSURE: 142800 -19.7132 75.6434 -114.782 -19.1154 -292.029 190.172 -62.3434 141.47 -234.441 GPRESSURE: 142800 4.7011 128.972 -144.676 -22.1892 -315.997 159.04 -200.265 -7.72611 -164.159 PRESSAVG: 142800 49.4415 -57.9863 -67.2069 -150.438 -10.2567 -136.757 19.3994 -136.564 49.2338 GPRESSAVG: 142800 45.4386 -65.2529 -68.9634 -144.609 -17.6239 -132.664 19.5832 -129.749 59.1929 TIMING: 142800 CPU: 450.343, 0.0030729/step Wall: 450.343, 0.0030729/step, 0.3049 hours remaining, 237.316406 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: 142800 4007.4592 20715.2286 14889.1687 238.5447 -202797.1628 2929.7593 122.9589 0.0000 51703.0769 -108190.9666 297.1383 -159894.0435 -107840.7113 298.5135 -182.0611 -158.4848 766652.2988 29.4728 29.0025 PRESSURE: 142840 -242.599 26.7443 -191.384 -43.1716 -431.599 35.9821 -162.66 -30.7116 251.929 GPRESSURE: 142840 -220.159 32.241 -107.546 -142.446 -348.762 60.3008 -156.096 10.0311 244.817 PRESSAVG: 142840 -33.9574 66.796 -164.548 -19.5108 82.8888 -0.974578 -131.743 -73.0665 -32.7169 GPRESSAVG: 142840 -40.9055 66.5858 -168.241 -26.4081 88.0564 -8.09943 -124.498 -57.7044 -28.6253 TIMING: 142840 CPU: 450.466, 0.00306021/step Wall: 450.466, 0.00306021/step, 0.303606 hours remaining, 237.316406 MB of memory in use. ENERGY: 142840 3994.4436 20441.3708 14777.4539 232.7137 -202770.7888 3072.7309 109.0003 0.0000 52008.3127 -108134.7628 298.8925 -160143.0755 -107766.2150 298.6288 -140.7563 -108.0349 767571.0228 5.4048 6.1752 PRESSURE: 142880 -32.1406 -47.5528 34.9179 -106.805 -238.592 96.2448 43.5762 53.0895 -60.2808 GPRESSURE: 142880 -16.9379 -57.5874 -73.1008 -220.554 -77.3869 144.324 81.1924 103.436 -148.485 PRESSAVG: 142880 77.0402 6.2614 -64.6498 -56.5072 -65.7621 10.7618 -45.3803 -40.1174 -38.7952 GPRESSAVG: 142880 82.4659 13.6979 -61.137 -56.8103 -65.3241 14.4752 -52.0636 -47.0754 -43.2302 TIMING: 142880 CPU: 450.59, 0.00310322/step Wall: 450.59, 0.00310322/step, 0.30784 hours remaining, 237.316406 MB of memory in use. ENERGY: 142880 3991.4015 20493.1983 14730.6568 267.3320 -202951.6097 3013.4853 112.9174 0.0000 52240.0731 -108102.5453 300.2244 -160342.6184 -107739.1482 299.1882 -110.3378 -80.9366 768324.1540 -9.1724 -8.6961 PRESSURE: 142920 43.1082 9.89751 12.3559 -37.6182 191.867 42.9767 92.5244 -41.7945 292.895 GPRESSURE: 142920 57.6178 31.0768 -51.6226 -50.6199 217.98 19.9544 127.946 -151.81 327.042 PRESSAVG: 142920 -25.1901 -12.4052 -36.2893 -63.7234 -2.95236 93.2088 7.14781 16.252 -2.93083 GPRESSAVG: 142920 -21.7493 -26.1693 -39.1633 -63.8828 -7.94712 91.8851 0.104465 11.4342 -3.21057 TIMING: 142920 CPU: 450.713, 0.00308661/step Wall: 450.713, 0.00308661/step, 0.306157 hours remaining, 237.316406 MB of memory in use. ENERGY: 142920 3980.8038 20535.1457 14784.6086 238.1802 -203345.9977 3423.5317 127.4301 0.0000 52297.0660 -107959.2317 300.5520 -160256.2977 -107584.1597 299.8823 175.9569 200.8800 767012.4194 -10.3578 -10.9690 PRESSURE: 142960 -434.537 99.4745 -156.575 56.0346 -382.06 -260.408 -71.567 -258.235 -232.25 GPRESSURE: 142960 -397.283 168.56 -44.8527 49.3165 -373.592 -292.663 -171.319 -231.138 -193.794 PRESSAVG: 142960 -114.691 0.611867 -229.06 -44.826 94.4374 -22.1864 -146.885 -57.3215 -25.5205 GPRESSAVG: 142960 -116.612 17.0614 -222.52 -36.2935 97.9842 -22.4384 -136.766 -57.332 -26.8116 TIMING: 142960 CPU: 450.836, 0.00308126/step Wall: 450.836, 0.00308126/step, 0.305592 hours remaining, 237.316406 MB of memory in use. ENERGY: 142960 3935.8331 20352.9896 14779.7049 293.1407 -202693.5040 2957.2379 135.4735 0.0000 52342.1140 -107897.0103 300.8108 -160239.1242 -107532.9267 299.3329 -349.6157 -321.5563 768096.3646 -15.2579 -15.1465 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: 143000 284.406 -150.763 -137.408 -232.871 -632.33 -70.54 -73.5988 -31.8011 85.5837 GPRESSURE: 143000 259.95 -133.323 -161.83 -288.56 -497.66 -22.9912 -112.247 75.0436 59.4206 PRESSAVG: 143000 94.2161 0.701961 -81.2989 -65.5623 -142.633 -19.9282 2.05058 9.69895 -23.7455 GPRESSAVG: 143000 92.5084 -2.8002 -90.3143 -69.2866 -138.846 -14.4857 5.48381 7.73552 -25.4811 TIMING: 143000 CPU: 451.019, 0.00456471/step Wall: 451.019, 0.00456471/step, 0.452667 hours remaining, 237.316406 MB of memory in use. ENERGY: 143000 3948.6296 20343.7248 14788.6343 265.2580 -202942.0782 3179.5422 126.4009 0.0000 52445.1461 -107844.7423 301.4030 -160289.8884 -107480.2029 299.9875 -87.4468 -59.4298 766205.2422 -24.0542 -23.9394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 PRESSURE: 143040 -292.354 -155.379 25.7566 -204.545 16.2873 1.66127 4.62568 86.1529 199.948 GPRESSURE: 143040 -272.89 -59.8924 1.71617 -119.51 97.0917 -8.5294 87.3865 3.65187 184.481 PRESSAVG: 143040 62.5751 -75.3485 -38.1959 -146.222 -31.5929 -58.3266 -17.9684 -0.233058 40.0771 GPRESSAVG: 143040 67.7728 -78.1684 -26.4697 -146.006 -34.4554 -61.6467 -26.4704 -5.05136 37.6737 TIMING: 143040 CPU: 451.145, 0.00314726/step Wall: 451.145, 0.00314726/step, 0.312068 hours remaining, 237.316406 MB of memory in use. ENERGY: 143040 4008.1608 20462.1326 14816.9453 248.5945 -202723.4418 2921.7709 128.4415 0.0000 52232.7773 -107904.6190 300.1825 -160137.3963 -107540.5943 300.3839 -25.3728 2.8942 767479.0524 23.6864 23.6637 PRESSURE: 143080 -44.8287 32.9687 3.11926 46.8433 -65.6687 -31.9368 -4.17257 -30.8424 -376.594 GPRESSURE: 143080 52.6124 -87.1721 56.6203 17.7629 -114.839 -23.0132 -47.8596 -165.8 -321.867 PRESSAVG: 143080 -34.0705 -50.45 54.1553 -66.7338 -22.0505 -96.513 29.0548 -44.6068 -44.7858 GPRESSAVG: 143080 -39.7188 -53.2764 42.2315 -65.6219 -15.9499 -87.9336 34.4767 -34.0183 -43.7726 TIMING: 143080 CPU: 451.268, 0.00306563/step Wall: 451.268, 0.00306563/step, 0.30394 hours remaining, 237.316406 MB of memory in use. ENERGY: 143080 4029.9722 20575.6098 14771.1811 262.1537 -202996.9685 2944.3182 119.3714 0.0000 52255.1188 -108039.2432 300.3109 -160294.3621 -107672.8849 299.8390 -162.3637 -128.0314 765739.3857 -33.6356 -33.1471 PRESSURE: 143120 83.8164 -51.249 -48.5803 24.8215 -69.1068 -71.6186 -24.3453 -131.983 57.3526 GPRESSURE: 143120 79.9004 -116.273 -1.48127 43.2449 31.9349 -182.239 -89.4134 -120.22 54.077 PRESSAVG: 143120 54.8677 -113.551 -42.3244 -60.9752 -68.5757 -46.8337 -30.3395 -83.9387 66.2069 GPRESSAVG: 143120 56.0035 -111.26 -39.7292 -61.9676 -77.2855 -55.7129 -38.318 -97.1177 72.8882 TIMING: 143120 CPU: 451.391, 0.00308215/step Wall: 451.391, 0.00308215/step, 0.305544 hours remaining, 237.316406 MB of memory in use. ENERGY: 143120 3951.6223 20508.7244 14749.6425 236.1088 -202859.8121 2961.4001 116.5783 0.0000 52170.7026 -108165.0332 299.8257 -160335.7358 -107797.9933 299.3598 24.0207 55.3041 765453.6730 17.4996 17.2021 PRESSURE: 143160 -15.3411 -101.397 -38.0524 -3.21157 -259.691 9.1808 4.89833 41.2815 137.543 GPRESSURE: 143160 -52.1626 -149.946 -80.3473 -17.8705 -188.518 48.8103 -18.3065 -6.14176 199.476 PRESSAVG: 143160 73.4244 -76.6928 22.2715 16.1468 -127.435 -73.1566 56.9707 -81.982 36.7523 GPRESSAVG: 143160 69.3835 -72.6728 16.5059 18.5044 -118.773 -70.8243 58.1066 -78.7443 32.0169 TIMING: 143160 CPU: 451.514, 0.00308335/step Wall: 451.514, 0.00308336/step, 0.305629 hours remaining, 237.316406 MB of memory in use. ENERGY: 143160 3906.1259 20544.7609 14821.3429 271.0101 -202988.0950 2972.5986 123.6120 0.0000 52138.7964 -108209.8482 299.6424 -160348.6446 -107849.1997 299.6684 -45.8296 -13.7347 765667.6140 -5.7527 -5.7908 PRESSURE: 143200 -255.199 -101.427 142.69 -43.0879 25.682 -158.628 202.98 -98.5696 -98.3398 GPRESSURE: 143200 -173.809 -38.2894 105.568 111.322 46.3711 -216.071 166.859 -91.7958 -141.558 PRESSAVG: 143200 29.2234 -88.9661 -87.9246 -8.02235 45.1335 -16.5496 -44.2877 27.3452 -36.7778 GPRESSAVG: 143200 39.8365 -85.3893 -71.2182 -11.6052 40.6166 -19.9573 -50.98 44.1735 -41.9579 TIMING: 143200 CPU: 451.637, 0.00307203/step Wall: 451.637, 0.00307204/step, 0.304473 hours remaining, 237.316406 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: 143200 3943.9452 20634.6667 14820.1065 260.7264 -203110.5168 2948.9552 120.2488 0.0000 52205.5946 -108176.2735 300.0263 -160381.8681 -107811.4583 299.7893 -109.2855 -89.6654 764503.4122 12.5264 12.8317 PRESSURE: 143240 -96.9245 61.2808 35.3902 76.6968 -153.911 -108.249 172.099 -64.181 204.466 GPRESSURE: 143240 -60.7151 90.3514 94.2083 -11.1637 -142.528 -3.49423 247.931 -61.0213 229.944 PRESSAVG: 143240 15.1584 8.40837 -94.0681 45.5541 25.8305 -20.9664 7.01711 39.7171 -46.2823 GPRESSAVG: 143240 9.43934 3.98363 -106.029 34.2598 26.2091 -15.6725 19.7777 25.6376 -40.4499 TIMING: 143240 CPU: 451.761, 0.00309181/step Wall: 451.761, 0.00309181/step, 0.306398 hours remaining, 237.316406 MB of memory in use. ENERGY: 143240 3971.2959 20529.0730 14822.8011 241.7830 -202884.8475 2849.3200 118.9646 0.0000 52241.4512 -108110.1588 300.2323 -160351.6100 -107743.7467 300.0409 -15.4565 8.9002 764695.7215 -1.7644 -1.6005 PRESSURE: 143280 209.332 121.286 -196.616 104.306 -211.919 47.6748 -66.7184 56.8511 193.487 GPRESSURE: 143280 224.32 223.547 -198.047 71.5835 -141.643 59.85 58.6316 -61.1343 206.321 PRESSAVG: 143280 13.4786 64.5891 -93.4171 62.3277 -141.934 -8.44523 43.6875 21.0806 -51.4953 GPRESSAVG: 143280 13.5166 62.7012 -89.8403 67.9747 -147.328 -17.8481 38.9595 27.7433 -46.374 TIMING: 143280 CPU: 451.885, 0.00309911/step Wall: 451.885, 0.00309911/step, 0.307088 hours remaining, 237.316406 MB of memory in use. ENERGY: 143280 3947.2890 20475.9252 14814.6009 242.0909 -202970.1554 2989.8209 121.9393 0.0000 52212.6496 -108165.8396 300.0668 -160378.4891 -107802.2717 299.0947 63.6334 96.3326 763543.4741 -59.9837 -60.0618 PRESSURE: 143320 151.013 -3.598 200.558 -22.7145 -40.3071 -2.35366 225.996 -42.9427 -292.314 GPRESSURE: 143320 162.72 5.54915 289.154 -40.2324 -11.168 38.2951 235.229 -9.8984 -278.411 PRESSAVG: 143320 31.7746 -21.1228 -62.8198 -49.0502 8.08297 2.26209 16.0456 -13.898 95.4741 GPRESSAVG: 143320 39.3172 -22.1403 -69.5083 -35.8187 11.8955 6.64531 17.4878 -23.2419 82.9519 TIMING: 143320 CPU: 452.008, 0.00308519/step Wall: 452.008, 0.00308519/step, 0.305674 hours remaining, 237.316406 MB of memory in use. ENERGY: 143320 3993.1870 20527.3194 14843.8393 219.2060 -202970.8364 3037.4263 121.3299 0.0000 52020.1050 -108208.4236 298.9603 -160228.5286 -107852.4110 299.5796 -60.5358 -42.2863 763530.7822 45.1106 44.7215 PRESSURE: 143360 -251.903 -118.469 166.899 -99.1677 56.7989 86.1198 161.175 101.416 177.053 GPRESSURE: 143360 -167.603 -186.772 175.047 -33.0103 93.3593 93.7849 97.0147 91.8462 154.803 PRESSAVG: 143360 75.1515 9.11992 104.519 10.3444 -61.9076 19.8284 115.572 -5.02772 -9.26183 GPRESSAVG: 143360 67.4648 4.40955 111.017 12.192 -57.9785 28.4454 121.154 2.57958 -4.93928 TIMING: 143360 CPU: 452.131, 0.00306923/step Wall: 452.131, 0.00306923/step, 0.304059 hours remaining, 237.316406 MB of memory in use. ENERGY: 143360 3961.2400 20511.2500 14760.1542 256.3434 -203089.7680 3078.2124 114.4621 0.0000 52159.2923 -108248.8137 299.7602 -160408.1059 -107891.0958 299.5580 -6.0171 26.8532 764202.5503 1.3273 1.5157 PRESSURE: 143400 167.463 -14.4927 14.5258 56.3254 529.507 -113.958 -86.9247 -22.1073 -168.865 GPRESSURE: 143400 184.4 -15.3476 49.9716 119.963 479.274 -212.407 -94.7613 27.0388 -66.9873 PRESSAVG: 143400 -58.4175 -83.6494 64.2282 -41.5615 43.5885 -103.797 2.70072 -35.5968 51.0967 GPRESSAVG: 143400 -56.8084 -80.62 65.1218 -44.5467 40.8275 -106.806 -7.27419 -42.3445 52.2432 TIMING: 143400 CPU: 452.254, 0.0030763/step Wall: 452.254, 0.0030763/step, 0.304725 hours remaining, 237.316406 MB of memory in use. ENERGY: 143400 3967.5221 20551.8956 14838.6290 250.5215 -203016.7607 3106.0394 117.3197 0.0000 51961.2081 -108223.6252 298.6218 -160184.8334 -107863.5287 298.7999 176.0349 198.8957 764714.2578 12.0893 12.0874 PRESSURE: 143440 362.353 -1.68856 -71.0145 106.362 119.909 190.281 -155.615 249.293 -109.044 GPRESSURE: 143440 318.661 16.3986 -20.5401 72.8662 163.538 204.223 -46.9073 78.6898 -34.5617 PRESSAVG: 143440 11.0788 -46.8528 37.8422 49.9297 14.9568 -86.786 -54.9791 -14.6592 11.9408 GPRESSAVG: 143440 6.70436 -45.5306 43.0792 53.9823 16.5982 -86.0569 -48.8551 -8.7747 13.5643 TIMING: 143440 CPU: 452.377, 0.00306961/step Wall: 452.377, 0.0030696/step, 0.304027 hours remaining, 237.316406 MB of memory in use. ENERGY: 143440 3933.7740 20470.8417 14826.5898 244.4902 -202879.2109 3125.1934 110.4401 0.0000 51882.6015 -108285.2800 298.1700 -160167.8815 -107923.5340 298.3652 124.4061 149.2123 766068.4262 12.6588 12.2890 PRESSURE: 143480 -75.2067 -253.049 -69.5078 -225.758 240.92 -157.445 -84.3041 -178.492 -149.981 GPRESSURE: 143480 65.5313 -271.676 -102.772 -239.916 120.736 -132.185 -92.0415 -158.772 -100.564 PRESSAVG: 143480 -17.8568 -84.9265 16.9383 -16.4438 100.679 -6.17846 -39.2547 19.2478 30.4361 GPRESSAVG: 143480 -15.9651 -89.1872 2.92368 -26.5661 101.322 -7.40388 -41.9483 13.4536 30.1857 TIMING: 143480 CPU: 452.5, 0.00307993/step Wall: 452.5, 0.00307994/step, 0.305016 hours remaining, 237.316406 MB of memory in use. ENERGY: 143480 4013.1311 20416.2992 14888.8705 237.0022 -202958.4564 3064.4168 99.0207 0.0000 51881.6465 -108358.0693 298.1645 -160239.7158 -107996.0330 298.3375 5.2441 28.5680 765872.9030 37.7529 38.5143 PRESSURE: 143520 -319.686 75.4485 -72.3457 31.3604 -122.982 124.951 -16.5398 73.6255 -113.807 GPRESSURE: 143520 -310.93 31.6922 -26.5045 62.1316 -40.335 260.066 -30.5224 44.1782 -135.008 PRESSAVG: 143520 -57.3956 40.2902 0.334451 29.1375 27.4659 58.3971 29.9671 4.7934 47.4746 GPRESSAVG: 143520 -50.9742 36.7724 6.69088 26.5378 23.5946 57.6847 31.0722 -2.27836 45.0538 TIMING: 143520 CPU: 452.624, 0.00309272/step Wall: 452.624, 0.00309271/step, 0.306247 hours remaining, 237.316406 MB of memory in use. ENERGY: 143520 3977.7058 20376.1189 14851.5909 234.7757 -202811.8780 2853.1814 103.2106 0.0000 52032.7922 -108382.5026 299.0332 -160415.2948 -108024.3335 298.1144 -185.4918 -162.0912 766497.7929 5.8483 5.8914 PRESSURE: 143560 -185.651 -120.545 -300.751 -166.079 33.3987 -147.845 -252.981 -168.842 -259.58 GPRESSURE: 143560 -147.301 -18.7181 -276.321 -116.531 22.5574 -179.068 -224.053 -155.377 -193.286 PRESSAVG: 143560 -152.675 -25.8747 -50.2267 -77.854 121.448 26.6357 8.11923 -6.54994 2.56913 GPRESSAVG: 143560 -159.219 -16.3312 -40.0141 -69.1364 125.782 15.2792 7.68636 13.7724 6.49056 TIMING: 143560 CPU: 452.747, 0.00309414/step Wall: 452.747, 0.00309414/step, 0.306354 hours remaining, 237.316406 MB of memory in use. ENERGY: 143560 3943.9297 20559.3436 14806.3751 250.8334 -202927.1597 2797.5914 106.2147 0.0000 52043.0530 -108419.8187 299.0921 -160462.8718 -108060.1517 298.9428 -137.2774 -106.0099 765256.4209 -9.5523 -8.9820 PRESSURE: 143600 66.8127 321.169 -9.5119 262.707 230.966 32.9832 26.7134 88.0184 116.657 GPRESSURE: 143600 78.1192 321.405 55.9198 60.3062 290.715 51.7055 85.5978 18.7806 113.112 PRESSAVG: 143600 -22.2131 107.532 -0.166463 59.8441 -10.3731 41.8684 36.1567 49.6502 -71.6384 GPRESSAVG: 143600 -16.7283 98.2208 -8.55221 50.889 -12.4437 51.1497 35.6371 42.3065 -75.9805 TIMING: 143600 CPU: 452.871, 0.0030923/step Wall: 452.871, 0.0030923/step, 0.306138 hours remaining, 237.316406 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: 143600 4001.9855 20500.3372 14865.5488 248.9060 -202673.2185 2807.2616 109.5475 0.0000 51775.1887 -108364.4431 297.5527 -160139.6317 -108000.5534 298.0376 138.1453 160.6486 764632.0925 -34.7415 -35.0508 PRESSURE: 143640 21.2234 -49.5424 -207.591 -126.923 309.473 -99.6902 -154.164 70.4831 145.276 GPRESSURE: 143640 126.633 -6.42535 -223.021 -37.0629 326.674 -29.7285 24.2285 -78.183 121.31 PRESSAVG: 143640 72.6398 -10.6215 -10.0599 -83.039 -15.5098 19.3453 28.331 137.297 23.0238 GPRESSAVG: 143640 74.3603 7.49718 -13.9492 -74.5304 -13.6612 18.8972 37.3037 135.834 20.6464 TIMING: 143640 CPU: 452.995, 0.00310017/step Wall: 452.995, 0.00310017/step, 0.306882 hours remaining, 237.316406 MB of memory in use. ENERGY: 143640 3908.9185 20533.2863 14779.8783 238.3779 -203009.3938 3057.8994 107.5566 0.0000 51876.4294 -108507.0475 298.1346 -160383.4769 -108152.1356 298.0376 158.6577 191.5390 764593.7723 26.7180 27.1152 PRESSURE: 143680 86.5076 -202.55 -213.029 -259.14 -118.249 -206.028 -71.407 -57.8231 63.3723 GPRESSURE: 143680 111.892 -246.914 -136.671 -209.71 -121.912 -129.866 -40.8379 -51.0238 107.042 PRESSAVG: 143680 39.4626 -20.0007 -170.489 -89.0043 -58.0032 -50.3998 -72.1655 121.156 46.9187 GPRESSAVG: 143680 36.5462 -41.1904 -162.547 -86.0002 -62.4874 -47.4429 -78.3511 120.048 53.3898 TIMING: 143680 CPU: 453.118, 0.00307156/step Wall: 453.118, 0.00307156/step, 0.304017 hours remaining, 237.316406 MB of memory in use. ENERGY: 143680 4049.5573 20454.3833 14744.7167 268.3187 -202990.3025 2933.5997 122.1781 0.0000 52007.8104 -108409.7384 298.8896 -160417.5488 -108050.9982 298.6932 10.5438 32.3409 765393.7757 9.4594 9.1495 PRESSURE: 143720 -24.0997 -61.2529 -79.2818 -116.326 -55.9569 -43.7789 100.019 25.111 -329.124 GPRESSURE: 143720 9.1708 74.562 -117.877 -99.32 -34.246 -76.1996 163.496 -80.8826 -280.462 PRESSAVG: 143720 48.7407 -66.0128 -97.359 -123.728 -49.8023 -123.289 65.084 -20.8955 -49.9921 GPRESSAVG: 143720 46.2161 -51.8514 -102.744 -136.87 -47.0484 -125.705 62.2173 -17.9633 -49.6655 TIMING: 143720 CPU: 453.242, 0.00308924/step Wall: 453.242, 0.00308924/step, 0.305732 hours remaining, 237.316406 MB of memory in use. ENERGY: 143720 3987.9100 20412.5745 14820.2903 234.5264 -203073.1095 3012.0081 114.1807 0.0000 52036.1681 -108455.4515 299.0526 -160491.6195 -108095.5902 298.6149 -136.3935 -101.8458 765990.2685 -17.0179 -16.8326 PRESSURE: 143760 24.3338 -91.1687 -215.128 -122.1 -105.965 -326.407 -57.8478 -305.013 -130.641 GPRESSURE: 143760 45.6663 -79.9121 -242.481 -132.273 -61.3802 -244.641 20.6444 -258.472 -135.518 PRESSAVG: 143760 -76.9303 -48.3332 -275.026 -89.5419 16.7272 -41.8912 -101.744 -0.712975 -1.61485 GPRESSAVG: 143760 -77.468 -62.1303 -282.514 -79.4909 16.8173 -49.1813 -101.967 -10.3986 -2.07662 TIMING: 143760 CPU: 453.366, 0.00310486/step Wall: 453.366, 0.00310486/step, 0.307244 hours remaining, 237.316406 MB of memory in use. ENERGY: 143760 3939.6768 20482.0735 14776.7206 273.3627 -202931.0835 3153.6344 102.6913 0.0000 51758.3991 -108444.5251 297.4562 -160202.9242 -108086.6033 298.5789 -70.7572 -50.4108 766120.6023 -20.6060 -20.9091 PRESSURE: 143800 -106.897 78.9217 176.278 40.4636 12.2189 -187.506 271.536 -159.402 -226.42 GPRESSURE: 143800 -34.2632 84.3148 33.0444 112.555 -16.4633 -212.447 224.632 -268.164 -186.16 PRESSAVG: 143800 32.0124 19.1323 -74.193 -22.6139 -66.9484 -127.608 61.3713 -106.696 18.2736 GPRESSAVG: 143800 34.5358 28.1551 -75.6357 -34.1873 -68.8767 -120.058 67.5104 -95.1029 17.5679 TIMING: 143800 CPU: 453.489, 0.00307723/step Wall: 453.489, 0.00307723/step, 0.304475 hours remaining, 237.316406 MB of memory in use. ENERGY: 143800 3963.7350 20522.5301 14823.9790 238.9031 -202994.4642 2883.2396 117.3030 0.0000 51904.8190 -108539.9553 298.2977 -160444.7743 -108182.5318 298.2513 -107.0326 -78.9622 766151.5531 -5.5541 -5.5910 PRESSURE: 143840 100.62 54.9381 -92.174 60.5266 492.089 97.4905 -84.1489 111.959 -131.152 GPRESSURE: 143840 132.79 23.5856 -105.149 -18.892 453.525 97.9527 -70.1629 111.081 -46.6873 PRESSAVG: 143840 8.29168 78.9457 -19.5214 65.4458 64.0144 -64.6681 28.3419 -32.5998 13.6934 GPRESSAVG: 143840 8.71437 85.5598 -10.1398 63.4475 67.7618 -69.4597 22.5786 -30.2336 10.5382 TIMING: 143840 CPU: 453.613, 0.00309667/step Wall: 453.613, 0.00309667/step, 0.306364 hours remaining, 237.316406 MB of memory in use. ENERGY: 143840 3945.4235 20466.6851 14852.7608 236.8260 -203227.6498 3093.9961 126.4115 0.0000 51823.7401 -108681.8067 297.8317 -160505.5468 -108331.6824 298.1446 153.8521 179.8760 765899.0299 28.6665 29.0048 PRESSURE: 143880 242.388 109.972 -190.296 154.502 -273.958 -51.732 -245.575 -101.844 -121.316 GPRESSURE: 143880 215.454 54.7959 -57.3453 91.7879 -268.4 -55.3595 -315.746 -52.5604 -35.0344 PRESSAVG: 143880 6.69561 -5.7351 11.5444 17.314 -10.4706 15.3995 -8.30174 -12.9128 -18.075 GPRESSAVG: 143880 11.5898 -14.4283 13.6078 26.6611 -13.517 23.9701 -7.01338 -18.72 -18.8441 TIMING: 143880 CPU: 453.737, 0.00310773/step Wall: 453.737, 0.00310773/step, 0.307424 hours remaining, 237.316406 MB of memory in use. ENERGY: 143880 3986.3917 20452.4231 14789.6577 259.1624 -203225.6832 3113.8176 126.5124 0.0000 51767.3797 -108730.3386 297.5078 -160497.7183 -108372.7961 297.6828 -50.9621 -29.3266 766646.0692 -7.2833 -6.9238 PRESSURE: 143920 214.172 -75.4165 158.155 -51.7897 125.448 -30.0876 100.49 -66.003 107.037 GPRESSURE: 143920 176.191 24.738 40.8772 -27.0608 197.355 -97.1026 156.146 -86.5411 163.087 PRESSAVG: 143920 -20.5106 -37.9184 17.4131 5.36778 23.8503 -28.4867 -51.1316 -66.4154 -20.5904 GPRESSAVG: 143920 -30.5346 -41.4738 15.1483 9.68446 26.5697 -37.9973 -52.4173 -60.2946 -12.982 TIMING: 143920 CPU: 453.86, 0.00308402/step Wall: 453.86, 0.00308402/step, 0.305044 hours remaining, 237.316406 MB of memory in use. ENERGY: 143920 3956.7452 20325.9059 14735.9517 248.3773 -203325.2100 3254.1140 120.5490 0.0000 51880.0628 -108803.5042 298.1554 -160683.5670 -108450.7133 297.6191 148.8857 178.8777 766709.8524 -5.7502 -5.6490 PRESSURE: 143960 -71.0338 69.251 95.6163 38.235 205.8 -81.3327 93.3675 -125.787 256.462 GPRESSURE: 143960 36.381 -51.5821 121.03 40.9997 282.601 -183.082 89.2465 -172.474 153.195 PRESSAVG: 143960 52.7079 3.81471 74.6896 3.96261 -102.254 -52.4673 50.1929 -83.5414 14.8084 GPRESSAVG: 143960 68.5948 -1.22742 77.7638 3.74602 -105.133 -53.7294 41.8727 -88.2572 0.845982 TIMING: 143960 CPU: 453.983, 0.00307121/step Wall: 453.983, 0.00307121/step, 0.303742 hours remaining, 237.316406 MB of memory in use. ENERGY: 143960 3918.7996 20417.9632 14790.8803 234.4854 -203326.7589 3228.3055 114.4085 0.0000 51853.6516 -108768.2649 298.0036 -160621.9165 -108406.1736 298.5760 130.4092 157.3923 766015.1407 -11.5791 -11.8975 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 144000 230.46 -38.008 -105.755 -92.3794 -22.3962 -90.5919 -89.7931 -109.907 -3.30786 GPRESSURE: 144000 87.9914 24.5004 -138.866 -58.1092 117.596 43.9665 -55.3453 -54.166 74.3858 PRESSAVG: 144000 114.249 -25.5426 37.1962 -75.6164 9.36334 4.81379 52.6976 -32.4655 -28.6844 GPRESSAVG: 144000 93.1872 -14.7572 32.4113 -78.3965 18.4642 12.0936 62.5372 -26.0641 -18.3593 TIMING: 144000 CPU: 454.157, 0.00433825/step Wall: 454.157, 0.00433825/step, 0.429005 hours remaining, 237.316406 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: 144000 3970.3013 20473.5656 14822.9922 278.4865 -203485.2510 3267.6168 119.4939 0.0000 51855.7300 -108697.0647 298.0156 -160552.7947 -108350.5832 297.8026 68.2518 93.3245 764277.4193 31.6425 31.0974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 PRESSURE: 144040 -150.935 338.192 63.5345 281.872 -218.04 -47.2163 78.3032 -62.4907 146.953 GPRESSURE: 144040 -177.699 263.681 78.6459 236.829 -127.056 -175.185 97.6488 -66.9827 171.356 PRESSAVG: 144040 49.1465 94.7038 -99.9281 42.115 80.2021 17.0192 -86.277 -0.753015 20.3039 GPRESSAVG: 144040 64.8958 90.0364 -99.9442 34.7129 69.1506 14.7885 -92.5056 -3.27802 18.5473 TIMING: 144040 CPU: 454.283, 0.0031508/step Wall: 454.283, 0.0031508/step, 0.311544 hours remaining, 237.316406 MB of memory in use. ENERGY: 144040 3993.0538 20283.1471 14784.4704 248.9818 -203308.7743 3190.1325 124.1544 0.0000 52027.6097 -108657.2246 299.0034 -160684.8343 -108294.8010 298.6349 -74.0072 -44.4664 765069.2202 49.8842 50.8646 PRESSURE: 144080 -34.4826 54.1968 -52.1579 -4.29938 -374.913 118.809 -73.7688 167.846 -119.999 GPRESSURE: 144080 -95.3161 82.9818 -72.6452 29.4243 -275.053 287.915 -22.3443 36.3734 -84.4772 PRESSAVG: 144080 36.4011 21.5302 -90.01 -31.3391 -79.9146 33.3987 -96.5654 48.1742 66.9846 GPRESSAVG: 144080 29.6135 15.4525 -94.9581 -22.6268 -70.3895 39.7005 -87.507 45.7626 64.105 TIMING: 144080 CPU: 454.406, 0.0030862/step Wall: 454.406, 0.00308619/step, 0.305122 hours remaining, 237.316406 MB of memory in use. ENERGY: 144080 3977.0291 20402.5827 14836.6004 243.5915 -202899.9987 2916.0202 117.5747 0.0000 51791.0006 -108615.5997 297.6436 -160406.6002 -108252.9519 298.1240 -176.4647 -151.6153 766086.5773 7.8237 7.7763 PRESSURE: 144120 -279.413 24.0774 18.8659 -30.463 386.031 -160.513 -12.1865 -99.5896 -227.58 GPRESSURE: 144120 -122.827 25.2762 21.0055 35.6072 295.717 -167.437 -99.181 -103.65 -203.747 PRESSAVG: 144120 28.2298 71.0785 24.2509 7.59807 -35.845 -11.2104 -14.9592 47.3097 -72.0535 GPRESSAVG: 144120 32.9786 64.0951 21.3194 14.0213 -44.7681 -18.3863 -17.9375 45.0252 -68.0896 TIMING: 144120 CPU: 454.53, 0.0030938/step Wall: 454.53, 0.0030938/step, 0.305839 hours remaining, 237.316406 MB of memory in use. ENERGY: 144120 4008.7231 20348.7799 14834.8634 250.1384 -203103.3281 3137.5174 120.7894 0.0000 51810.2663 -108592.2502 297.7543 -160402.5166 -108233.9992 297.6878 -40.3210 -10.2858 765013.4107 -26.5562 -26.6264 PRESSURE: 144160 222.925 -54.5328 128.701 -45.455 -46.8524 180.911 83.8808 203.856 204.183 GPRESSURE: 144160 210.753 -110.951 41.7638 -31.3241 33.2892 121.508 73.6704 198.109 221.435 PRESSAVG: 144160 1.68479 41.6379 0.82266 14.7091 -35.8873 -17.499 -33.779 34.1926 29.0964 GPRESSAVG: 144160 0.6665 44.6331 8.88902 8.91418 -26.0602 -22.1905 -32.6621 38.953 20.9354 TIMING: 144160 CPU: 454.655, 0.00312175/step Wall: 454.655, 0.00312176/step, 0.308568 hours remaining, 237.316406 MB of memory in use. ENERGY: 144160 3973.7460 20468.0077 14781.4907 242.8522 -203245.3039 3150.7262 125.6496 0.0000 51956.3454 -108546.4861 298.5938 -160502.8315 -108183.6814 298.1949 126.7520 155.1589 764330.6273 -1.7020 -1.4861 PRESSURE: 144200 -212.482 -131.863 35.9026 -107.889 -337.642 -268.856 52.2406 -236.57 -607.555 GPRESSURE: 144200 -107.957 -118.086 21.2822 16.18 -359.03 -257.312 102.51 -136.384 -594.88 PRESSAVG: 144200 89.5016 -67.7794 -1.8884 -43.1515 -58.019 -106.597 -15.8369 -87.9156 32.0103 GPRESSAVG: 144200 87.9071 -65.9644 -6.74355 -38.9856 -66.1353 -95.5396 -12.1941 -87.6544 40.1588 TIMING: 144200 CPU: 454.78, 0.0031295/step Wall: 454.78, 0.0031295/step, 0.309299 hours remaining, 237.316406 MB of memory in use. ENERGY: 144200 4056.9001 20350.1835 14780.1647 268.1783 -202700.1502 2628.9671 127.7111 0.0000 51962.9248 -108525.1205 298.6316 -160488.0454 -108172.3802 298.8213 -385.8927 -353.9558 766334.1844 21.1643 20.6435 PRESSURE: 144240 2.8903 -27.0211 -324.786 -20.438 -224.452 -118.104 -201.471 -92.8206 -321.474 GPRESSURE: 144240 -12.6044 -71.1958 -306.12 -128.616 -140.863 -216.09 -181.048 -231.433 -331.052 PRESSAVG: 144240 108.862 -55.8532 -113.596 -42.7336 -33.3724 -70.8248 -41.5997 -55.617 -87.1976 GPRESSAVG: 144240 111.15 -49.8974 -108.705 -51.0465 -32.86 -72.3207 -42.1218 -53.2446 -88.7633 TIMING: 144240 CPU: 454.904, 0.00309934/step Wall: 454.904, 0.00309935/step, 0.306284 hours remaining, 237.316406 MB of memory in use. ENERGY: 144240 4010.6409 20488.4702 14796.5610 238.8040 -202659.5015 2619.2432 132.5336 0.0000 51830.1969 -108543.0517 297.8689 -160373.2486 -108179.9484 298.4948 -181.0117 -161.5064 766845.1561 -3.9026 -3.4911 PRESSURE: 144280 -64.1032 -114.739 -214.069 -105.414 -40.3757 -294.397 -54.5083 -277.138 112.73 GPRESSURE: 144280 7.10227 -27.7675 -212.256 -111.624 82.949 -267.262 -18.786 -345.79 26.1761 PRESSAVG: 144280 109.575 -97.5 -291.217 -88.283 -67.0354 -148.99 -138.799 -128.973 9.66303 GPRESSAVG: 144280 105.143 -94.4974 -293.028 -82.9914 -61.6228 -157.78 -137.958 -131.426 8.08969 TIMING: 144280 CPU: 455.029, 0.00312455/step Wall: 455.029, 0.00312455/step, 0.30874 hours remaining, 237.316406 MB of memory in use. ENERGY: 144280 3944.7081 20372.1651 14826.6072 248.5896 -202821.0501 2936.2466 129.8672 0.0000 51858.1350 -108504.7312 298.0294 -160362.8662 -108147.7469 297.4724 2.7505 38.7425 766433.9352 17.4009 17.2032 LDB: ============= START OF LOAD BALANCING ============== 468.225 LDB: ============== END OF LOAD BALANCING =============== 468.225 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 468.226 PRESSURE: 144320 157.229 81.9081 -428.554 62.5908 60.2483 96.0633 -285.392 107.619 52.0837 GPRESSURE: 144320 139.216 -6.7634 -454.834 66.3966 34.6667 38.8144 -240.264 201.054 170.548 PRESSAVG: 144320 62.6402 28.8235 -192.489 29.0216 -28.9199 -49.6208 -49.9178 -14.7843 10.1504 GPRESSAVG: 144320 66.5805 25.1283 -192.774 27.0181 -35.1094 -38.3552 -56.2141 -13.6648 14.6269 TIMING: 144320 CPU: 455.156, 0.00317597/step Wall: 455.156, 0.00317597/step, 0.313785 hours remaining, 234.699219 MB of memory in use. ENERGY: 144320 3965.4399 20261.6497 14898.2013 261.3605 -203024.1603 3101.4293 126.9950 0.0000 51838.6755 -108570.4091 297.9176 -160409.0845 -108221.7838 297.7099 89.8535 114.8104 765488.7085 14.6236 15.3660 PRESSURE: 144360 278.277 58.7636 -184.315 -16.4646 -63.2826 31.0849 -51.948 -36.0793 -75.8195 GPRESSURE: 144360 254.676 84.0019 -191.166 50.9653 -5.02896 17.1117 10.4889 80.8643 -28.8402 PRESSAVG: 144360 8.23039 63.4545 -173.797 15.8458 -151.729 63.575 -19.0784 27.6871 22.2677 GPRESSAVG: 144360 5.61352 63.9754 -166.017 23.1977 -151.298 68.8307 -18.5968 22.87 24.1849 TIMING: 144360 CPU: 455.28, 0.00309947/step Wall: 455.28, 0.00309947/step, 0.306193 hours remaining, 234.699219 MB of memory in use. ENERGY: 144360 3959.1082 20384.6680 14899.6678 263.5437 -203132.6447 2891.5031 122.4823 0.0000 52075.3988 -108536.2728 299.2780 -160611.6716 -108181.6716 298.7558 46.3916 73.6022 765693.0180 -40.4103 -40.4997 LDB: ============= START OF LOAD BALANCING ============== 468.537 LDB: Largest compute 6987 load 0.030642 is 15.7% of average load 0.195484 LDB: Average compute 0.004380 is 2.2% of average load 0.195484 LDB: TIME 468.541 LOAD: AVG 0.195484 MAX 0.216464 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 234.699 MB LDB: TIME 468.541 LOAD: AVG 0.195484 MAX 0.216464 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.699 MB LDB: TIME 468.541 LOAD: AVG 0.195484 MAX 0.216464 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 234.699 MB LDB: ============== END OF LOAD BALANCING =============== 468.543 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 468.548 PRESSURE: 144400 -225.157 -74.9649 -301.965 -158.932 -75.8 -89.9832 -174.041 -121.192 -127.321 GPRESSURE: 144400 -233.462 -169.164 -290.055 -84.0677 -97.8286 -133.912 -218.98 -102.533 -35.0832 PRESSAVG: 144400 33.5351 37.3474 -224.149 -49.2581 -4.27982 -29.6897 -106.05 -84.6181 29.9506 GPRESSAVG: 144400 31.3069 35.6894 -230.38 -54.6924 -0.752726 -40.9528 -115.097 -82.0254 29.5259 TIMING: 144400 CPU: 455.415, 0.00338196/step Wall: 455.415, 0.00338197/step, 0.334063 hours remaining, 234.832031 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: 144400 3963.8581 20400.3725 14859.0386 252.8400 -202842.3847 2908.3235 124.8559 0.0000 51794.8223 -108538.2738 297.6656 -160333.0961 -108175.6928 298.0634 -142.7590 -122.1245 766281.4672 19.7353 20.0267 PRESSURE: 144440 95.6234 53.5443 69.0646 63.9792 21.8055 -121.562 138.66 -74.4518 173.374 GPRESSURE: 144440 132.883 94.4529 84.1921 52.5749 116.375 -14.7205 311.689 -164.067 115.312 PRESSAVG: 144440 24.665 -30.2245 -227.378 -71.3036 102.102 -21.0181 -120.436 -5.80031 -6.51415 GPRESSAVG: 144440 29.6407 -30.4798 -236.333 -71.6537 101.982 -17.9083 -109.527 -15.771 -12.4034 TIMING: 144440 CPU: 455.539, 0.00309313/step Wall: 455.539, 0.00309313/step, 0.305498 hours remaining, 234.832031 MB of memory in use. ENERGY: 144440 3940.5955 20379.9995 14805.1597 250.7323 -203004.9503 3158.1322 117.9684 0.0000 51857.1831 -108495.1797 298.0239 -160352.3628 -108138.0837 298.1114 96.9344 121.5232 765366.4650 40.0843 39.7396 PRESSURE: 144480 239.016 4.58458 6.58494 85.3466 253.965 -15.544 5.87015 19.1958 142.746 GPRESSURE: 144480 247.397 -67.8378 59.9029 140.399 275.406 -76.4592 36.456 -23.7751 192.382 PRESSAVG: 144480 119.333 -42.058 9.1207 17.6837 -34.1055 -112.8 36.5743 -68.9768 -65.2278 GPRESSAVG: 144480 119.198 -32.3883 17.9004 12.6527 -34.7401 -111.115 33.9444 -67.8671 -64.0086 TIMING: 144480 CPU: 455.664, 0.00312793/step Wall: 455.664, 0.00312794/step, 0.308901 hours remaining, 234.832031 MB of memory in use. ENERGY: 144480 3923.8384 20528.0567 14862.5754 262.2965 -202826.1079 3040.0353 115.8169 0.0000 51601.7755 -108491.7133 296.5561 -160093.4888 -108135.2238 298.4766 211.9091 238.3950 765424.7849 6.6665 6.8163 PRESSURE: 144520 -100.259 -31.2669 -160.248 41.1336 117.269 69.9496 -208.152 29.4264 20.1149 GPRESSURE: 144520 -38.2556 -30.8535 -143.148 62.5112 75.3858 84.9984 -190.265 42.317 67.6347 PRESSAVG: 144520 101.594 -27.204 22.3038 53.8513 -28.9549 59.9553 0.989355 52.7922 -1.53088 GPRESSAVG: 144520 100.436 -31.0164 22.9062 55.3048 -33.4279 47.1489 -2.2515 57.8886 3.17717 TIMING: 144520 CPU: 455.788, 0.00310726/step Wall: 455.788, 0.00310726/step, 0.306824 hours remaining, 234.832031 MB of memory in use. ENERGY: 144520 3963.4699 20513.6264 14854.7564 256.0195 -203098.2422 2918.2867 106.9917 0.0000 52122.1565 -108362.9353 299.5467 -160485.0917 -108000.5107 298.3395 12.3748 34.9217 765923.6388 23.7026 23.3952 PRESSURE: 144560 -84.0419 58.6554 -92.721 85.6077 333.21 -250.466 -125 -316.297 230.404 GPRESSURE: 144560 -62.5344 33.3985 -101.613 7.233 353.259 -302.422 -54.8229 -262.725 276.559 PRESSAVG: 144560 -134.649 42.5695 -17.3613 89.2263 97.309 3.44483 -62.354 -44.5897 -42.6449 GPRESSAVG: 144560 -132.435 39.8454 -20.9174 79.0615 100.957 11.4747 -52.5539 -46.7262 -47.4566 TIMING: 144560 CPU: 455.913, 0.00310778/step Wall: 455.913, 0.00310778/step, 0.306841 hours remaining, 234.832031 MB of memory in use. ENERGY: 144560 3986.5639 20485.0555 14838.8448 251.8798 -202970.1814 2839.8631 120.9969 0.0000 52210.0158 -108236.9617 300.0517 -160446.9775 -107869.9685 299.7171 159.8571 189.0947 765745.3066 -26.6618 -26.3118 PRESSURE: 144600 373.06 -239.01 75.4497 -289.359 53.2561 -345.286 22.3975 -403.778 -243.07 GPRESSURE: 144600 311.594 -355.722 51.996 -169.784 106.972 -275.342 147.406 -286.131 -152.985 PRESSAVG: 144600 -24.7075 -13.4774 30.39 -22.9241 56.1143 1.56328 -15.6426 -71.6845 38.4291 GPRESSAVG: 144600 -32.1971 -23.1927 40.1129 -7.78229 58.4439 2.90639 -32.4729 -75.0424 44.6556 TIMING: 144600 CPU: 456.037, 0.00311126/step Wall: 456.037, 0.00311126/step, 0.30715 hours remaining, 234.832031 MB of memory in use. ENERGY: 144600 4021.8038 20439.6382 14816.8273 260.8337 -203096.3720 3129.8891 114.3824 0.0000 52077.3869 -108235.6107 299.2895 -160312.9975 -107874.3600 299.4401 61.0819 88.5269 765654.1936 23.2786 23.6341 PRESSURE: 144640 188.685 149.717 0.322294 74.8118 9.96636 -54.9118 -71.6088 -136.536 236.382 GPRESSURE: 144640 264.98 207.661 10.3537 -15.942 -49.6086 8.6055 -55.1021 -85.3921 296.691 PRESSAVG: 144640 -84.7084 25.7572 175.367 -45.298 -37.993 -73.7999 110.221 -139.966 -43.5541 GPRESSAVG: 144640 -78.0254 31.9988 171.494 -52.8494 -38.7258 -75.6572 116.449 -137.863 -49.341 TIMING: 144640 CPU: 456.161, 0.00309281/step Wall: 456.161, 0.00309282/step, 0.305295 hours remaining, 234.832031 MB of memory in use. ENERGY: 144640 4033.8517 20460.2339 14832.2091 275.6758 -202603.9550 2812.2963 116.0056 0.0000 51794.6274 -108279.0552 297.6644 -160073.6826 -107922.2444 299.0451 145.0111 170.6875 767074.5084 -55.4185 -55.3640 PRESSURE: 144680 40.7389 -128.476 83.1017 -192.965 -105.162 -47.3287 72.111 -111.388 -58.7197 GPRESSURE: 144680 104.394 -66.5515 0.437238 -84.2658 -58.7448 45.4944 96.7353 -152.328 -58.2432 PRESSAVG: 144680 -26.4573 47.7684 72.46 -21.5833 25.7872 -16.1385 23.3206 -82.3536 27.8013 GPRESSAVG: 144680 -21.7234 56.0198 64.474 -22.3474 20.9535 -12.2348 29.6767 -82.7417 27.9198 TIMING: 144680 CPU: 456.284, 0.00307815/step Wall: 456.284, 0.00307816/step, 0.303814 hours remaining, 234.832031 MB of memory in use. ENERGY: 144680 3907.0556 20433.1228 14845.8586 259.5649 -202702.6309 2964.7527 108.2996 0.0000 51967.8862 -108216.0906 298.6602 -160183.9768 -107862.7372 299.2087 -41.0476 -4.1979 766423.1917 9.0437 9.0500 PRESSURE: 144720 -93.2711 -26.5415 3.67908 -60.9054 44.9721 -69.5979 34.8121 -125.897 132.35 GPRESSURE: 144720 -111.007 26.2764 32.7159 -134.185 161.089 -21.4777 111.707 -180.937 93.0324 PRESSAVG: 144720 2.5171 25.3172 17.3497 -20.496 12.1193 29.0369 28.5107 -26.4211 10.6407 GPRESSAVG: 144720 2.64444 21.959 21.2227 -16.5125 15.0523 24.0822 32.4788 -9.73401 6.676 TIMING: 144720 CPU: 456.407, 0.00307301/step Wall: 456.407, 0.00307301/step, 0.303272 hours remaining, 234.832031 MB of memory in use. ENERGY: 144720 3991.2076 20496.4408 14926.9233 249.8004 -202682.0920 2801.7712 109.7254 0.0000 51944.3606 -108161.8627 298.5250 -160106.2233 -107804.9106 298.8697 28.0169 47.7050 766563.7217 8.4257 8.1242 PRESSURE: 144760 238.085 -213.403 195.956 -231.048 359.632 -170.404 246.89 -150.899 -94.1154 GPRESSURE: 144760 256.985 -183.587 117.895 -201.486 348.334 -133.232 145.991 -153.397 -13.9117 PRESSAVG: 144760 93.5888 9.52925 -17.8463 -17.4835 11.0123 40.3339 26.9587 19.7434 -16.0759 GPRESSAVG: 144760 91.662 -1.56113 -20.1991 -14.3462 9.00213 41.0852 17.9353 7.14064 -11.3527 TIMING: 144760 CPU: 456.53, 0.00308859/step Wall: 456.53, 0.00308859/step, 0.304775 hours remaining, 234.886719 MB of memory in use. ENERGY: 144760 4031.5744 20568.7105 14861.3349 254.9624 -203263.0739 3203.1894 118.8198 0.0000 51991.6530 -108232.8294 298.7967 -160224.4824 -107872.3850 299.0104 167.8674 197.1358 764800.8536 29.5084 29.7705 PRESSURE: 144800 -314.258 54.1195 -73.0419 21.8557 -288.325 47.4559 -21.9777 128.396 -514.052 GPRESSURE: 144800 -266.22 63.1055 -47.6818 -20.6386 -286.521 109.742 46.6831 108.47 -502.585 PRESSAVG: 144800 18.2306 31.4392 -22.603 6.75494 40.9632 -53.7065 11.0684 -6.5303 34.2789 GPRESSAVG: 144800 8.55139 42.0962 -12.4436 10.5393 51.677 -52.6884 16.5419 -6.33999 33.1575 TIMING: 144800 CPU: 456.654, 0.00307664/step Wall: 456.654, 0.00307664/step, 0.303561 hours remaining, 234.886719 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: 144800 4034.5893 20563.3388 14789.5223 242.2444 -202749.1955 2713.0034 121.7992 0.0000 52122.1875 -108162.5107 299.5469 -160284.6982 -107806.5447 299.2030 -372.2117 -351.7754 767098.7683 31.1576 31.1286 PRESSURE: 144840 -154.081 53.8559 -9.6152 62.9906 -88.4768 -168.916 46.0856 -97.1462 -101.237 GPRESSURE: 144840 -106.618 -5.07669 -134.74 71.5358 -44.8481 -214.196 -40.142 -83.381 -99.2732 PRESSAVG: 144840 0.238485 28.6316 -43.9741 14.343 -51.1716 7.72498 12.6522 89.2565 -56.3909 GPRESSAVG: 144840 11.7162 23.9406 -54.9498 15.3685 -62.9359 12.8896 3.01155 89.911 -55.7245 TIMING: 144840 CPU: 456.777, 0.00308704/step Wall: 456.777, 0.00308703/step, 0.304553 hours remaining, 234.886719 MB of memory in use. ENERGY: 144840 4033.0685 20479.8899 14764.7948 257.5863 -202861.3256 2888.8162 120.9349 0.0000 52104.3208 -108211.9143 299.4442 -160316.2351 -107850.1261 299.4198 -114.5983 -83.5798 767688.6806 -35.7747 -35.6481 PRESSURE: 144880 126.936 -123.575 -67.0979 -91.0271 -97.4217 80.6192 -51.6899 144.518 153.026 GPRESSURE: 144880 87.5841 -118.284 39.3019 -16.7669 -28.0521 103.648 -86.6416 130.257 190.404 PRESSAVG: 144880 33.1499 24.7446 8.96345 45.9169 81.4633 -74.4356 46.9961 3.85356 22.3266 GPRESSAVG: 144880 20.0849 21.1267 14.759 41.8571 89.7991 -77.0658 63.4199 0.119047 26.7858 TIMING: 144880 CPU: 456.9, 0.00307531/step Wall: 456.9, 0.00307531/step, 0.303362 hours remaining, 234.886719 MB of memory in use. ENERGY: 144880 3981.9991 20518.2180 14812.8400 237.4359 -202991.8665 2976.4174 119.4089 0.0000 52065.8256 -108279.7216 299.2230 -160345.5472 -107930.8800 299.6318 60.8468 83.3121 766147.8260 45.6466 45.5566 PRESSURE: 144920 -49.5634 57.4859 67.0011 88.5522 -459.259 16.6406 36.9355 25.0952 87.6446 GPRESSURE: 144920 -1.68447 111.815 33.3373 159.314 -417.478 -16.1771 -86.2003 35.2399 74.8931 PRESSAVG: 144920 68.349 -13.5325 129.713 20.3013 -197.154 3.63108 123.543 29.9039 23.3278 GPRESSAVG: 144920 72.6894 -7.24503 130.796 24.3093 -198.912 6.9642 114.857 39.9512 20.0384 TIMING: 144920 CPU: 457.023, 0.00308664/step Wall: 457.023, 0.00308664/step, 0.304446 hours remaining, 234.886719 MB of memory in use. ENERGY: 144920 4084.6386 20613.0538 14790.6792 236.8046 -203193.1508 3068.9662 124.3337 0.0000 51918.1890 -108356.4858 298.3745 -160274.6748 -108000.6378 298.8002 -140.3926 -114.7565 766565.4924 -35.1590 -35.3947 PRESSURE: 144960 -100.036 -87.5559 6.54041 -33.7105 48.5288 42.6256 -86.9086 11.9583 -329.589 GPRESSURE: 144960 -11.0384 -51.5901 119.921 -106.819 38.6844 30.0266 -38.1645 133.811 -336.456 PRESSAVG: 144960 96.1088 -26.2298 9.17059 18.8199 -33.0714 40.4325 -46.2161 26.1906 -10.5514 GPRESSAVG: 144960 104.12 -25.5885 8.69354 7.15575 -36.2953 29.941 -49.9579 27.3016 -14.1316 TIMING: 144960 CPU: 457.146, 0.00307152/step Wall: 457.146, 0.00307152/step, 0.30292 hours remaining, 234.886719 MB of memory in use. ENERGY: 144960 4024.8360 20496.5813 14796.2830 243.3738 -203196.3201 3186.8210 113.4650 0.0000 52057.0472 -108277.9126 299.1726 -160334.9598 -107916.9400 299.1743 -127.0320 -102.9368 765596.4154 17.4953 17.8976 PRESSURE: 145000 -204.513 -337.699 351.857 -291.741 -360.072 55.2804 286.013 -15.6532 -101.615 GPRESSURE: 145000 -195.046 -274.967 302.307 -168.418 -322.86 70.3341 155.303 -20.6118 -78.4465 PRESSAVG: 145000 100.168 -51.8002 67.4753 -1.95768 29.5602 48.9998 -22.6407 1.94306 19.3102 GPRESSAVG: 145000 93.3216 -45.4691 73.8494 -1.33601 27.5705 50.2403 -27.7638 2.41929 25.8201 TIMING: 145000 CPU: 457.273, 0.00316036/step Wall: 457.273, 0.00316036/step, 0.311646 hours remaining, 234.886719 MB of memory in use. ENERGY: 145000 3930.3783 20512.0798 14846.2555 247.1035 -202649.5141 2822.9238 112.6908 0.0000 51869.9027 -108308.1796 298.0970 -160178.0823 -107946.9036 299.2564 -222.0666 -198.7842 768222.9401 49.6796 48.9040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145040 29.2777 72.7921 -229.591 65.6672 -288.122 22.2691 -202.876 -104.146 -172.384 GPRESSURE: 145040 34.7356 106.594 -244.827 31.6275 -261.507 138.185 -12.3035 -139.772 -101.734 PRESSAVG: 145040 173.555 -38.3226 5.61621 -14.21 -171.734 49.8292 -13.6769 -51.3917 -51.7189 GPRESSAVG: 145040 175.055 -51.2041 2.15496 -7.86822 -171.309 55.4652 -1.17068 -63.9835 -53.567 TIMING: 145040 CPU: 457.421, 0.00370951/step Wall: 457.421, 0.00370952/step, 0.365758 hours remaining, 234.941406 MB of memory in use. ENERGY: 145040 4036.4833 20464.9345 14831.4361 263.6412 -203228.0435 3423.4946 117.8309 0.0000 51885.3966 -108204.8263 298.1861 -160090.2229 -107847.3395 298.8443 -143.7430 -109.5018 767587.2565 -16.6327 -16.6069 PRESSURE: 145080 -3.75872 -50.8742 -220.184 -94.5278 -136.778 335.203 -169.809 226.238 -23.9505 GPRESSURE: 145080 -18.2105 -79.8168 -195.991 -50.7018 -83.2145 193.891 -292.732 264.664 8.07027 PRESSAVG: 145080 109.042 5.15568 -174.075 -26.0335 -116.544 81.3425 -121.79 -46.7388 38.2753 GPRESSAVG: 145080 108.955 11.2471 -182.303 -16.086 -111.994 83.0381 -123.654 -38.3977 33.9405 TIMING: 145080 CPU: 457.544, 0.00307435/step Wall: 457.544, 0.00307435/step, 0.303097 hours remaining, 234.941406 MB of memory in use. ENERGY: 145080 3899.5791 20663.7992 14850.0368 246.0773 -202917.6620 3015.9098 117.5996 0.0000 52018.8013 -108105.8588 298.9528 -160124.6602 -107744.1560 299.0689 -54.8292 -31.1182 767094.5040 10.2576 10.3005 PRESSURE: 145120 -56.8179 -52.0238 44.3452 -67.1231 138.404 -8.50373 160.215 -80.5435 -62.0572 GPRESSURE: 145120 97.9356 -16.0166 67.3363 -58.102 100.396 54.3986 194.809 -169.695 -92.3976 PRESSAVG: 145120 124.217 1.84939 -41.4716 -30.5079 -72.3368 99.0586 40.2573 3.61511 -4.65806 GPRESSAVG: 145120 129.445 5.07425 -36.6661 -50.4989 -70.4897 101.812 37.6575 -9.64459 -10.3021 TIMING: 145120 CPU: 457.667, 0.0030743/step Wall: 457.667, 0.0030743/step, 0.303058 hours remaining, 234.941406 MB of memory in use. ENERGY: 145120 3904.5847 20393.6517 14852.2452 249.9285 -203015.7811 3124.8929 115.9418 0.0000 52276.2022 -108098.3342 300.4321 -160374.5364 -107724.3362 299.5134 6.5095 35.3113 766531.3635 15.7408 16.2178 PRESSURE: 145160 -83.7735 273.202 225.607 280.086 -32.5911 -113.943 272.795 -78.0229 36.8066 GPRESSURE: 145160 -58.6758 205.863 254.357 318.143 -25.4861 -152.394 118.773 -81.1667 93.5217 PRESSAVG: 145160 121.871 28.3985 -12.5194 22.5369 -78.598 16.5523 71.6772 7.07951 -13.4724 GPRESSAVG: 145160 117.744 29.042 -10.4642 35.153 -81.785 17.5935 75.0963 17.0537 -4.72573 TIMING: 145160 CPU: 457.79, 0.00306783/step Wall: 457.79, 0.00306783/step, 0.302386 hours remaining, 234.941406 MB of memory in use. ENERGY: 145160 4020.3520 20456.8654 14825.8045 242.6895 -202926.9615 3019.5980 116.7974 0.0000 52121.6251 -108123.2296 299.5437 -160244.8547 -107763.1112 299.5216 -26.5193 3.1199 767030.9640 9.9335 10.4111 PRESSURE: 145200 -50.9981 -62.3801 13.0312 -91.5972 -474.792 60.6621 14.5392 133.518 -649.6 GPRESSURE: 145200 -134.42 -42.0151 45.9522 -26.1198 -367.562 30.1864 34.9551 118.357 -588.081 PRESSAVG: 145200 42.38 111.942 0.458296 101.408 -156.744 -105.135 24.4133 -55.653 43.3248 GPRESSAVG: 145200 35.3546 108.129 -3.97775 86.6333 -155.297 -112.69 23.3576 -52.4725 46.8015 TIMING: 145200 CPU: 457.913, 0.00307949/step Wall: 457.913, 0.00307949/step, 0.303501 hours remaining, 234.941406 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: 145200 4032.9440 20457.3425 14860.3140 258.2124 -202599.7412 2628.9277 115.5553 0.0000 52186.7007 -108059.7446 299.9177 -160246.4452 -107692.7549 299.6934 -391.7966 -363.3542 767654.5977 -23.6796 -24.3805 PRESSURE: 145240 -112.556 -80.3611 -31.0752 -85.3077 -540.901 -301.442 -26.5097 -253.559 107.082 GPRESSURE: 145240 -61.0713 -52.6122 -52.6846 -69.5526 -563.278 -310.281 -124.044 -167.847 155.779 PRESSAVG: 145240 26.9874 54.3633 2.88634 33.1211 -36.2074 -130.308 8.92587 -65.3247 24.8645 GPRESSAVG: 145240 32.7819 57.4444 1.4108 37.906 -39.6423 -134.003 6.38082 -64.2326 23.4254 TIMING: 145240 CPU: 458.036, 0.0030829/step Wall: 458.036, 0.00308291/step, 0.303803 hours remaining, 234.941406 MB of memory in use. ENERGY: 145240 4006.4452 20358.0344 14852.2330 269.1835 -202840.6216 2675.0045 121.1185 0.0000 52414.0105 -108144.5920 301.2240 -160558.6025 -107780.5862 299.5887 -182.1251 -156.1900 766455.0941 5.2148 5.5216 PRESSURE: 145280 112.419 415.432 -4.80019 447.104 -94.9061 -159.208 -30.0209 -108.426 -153.245 GPRESSURE: 145280 100.961 400.656 -15.2631 321.457 -42.7842 -190.331 -28.1857 -83.9791 -120.274 PRESSAVG: 145280 84.3991 84.0574 58.9376 89.4076 -87.4968 -110.061 55.9106 -60.1093 -17.3732 GPRESSAVG: 145280 85.8335 83.5225 58.2355 91.0526 -83.1 -102.4 59.2958 -70.4111 -22.4405 TIMING: 145280 CPU: 458.16, 0.00308414/step Wall: 458.16, 0.00308415/step, 0.303891 hours remaining, 234.941406 MB of memory in use. ENERGY: 145280 3919.4437 20519.6800 14858.4767 235.2981 -202895.6706 2947.1240 125.6291 0.0000 52229.7863 -108060.2328 300.1653 -160290.0190 -107700.3345 299.6609 -45.2442 -20.6991 766361.6030 -6.8236 -6.5690 PRESSURE: 145320 58.2994 43.4096 13.5724 75.2365 49.8859 -173.418 25.0653 -83.2759 8.86738 GPRESSURE: 145320 98.2524 10.1176 111.717 75.7435 9.97573 -286.011 16.4512 -44.1061 92.5066 PRESSAVG: 145320 41.3158 26.2922 64.273 59.0652 -58.453 -200.885 50.0584 -140.111 24.5214 GPRESSAVG: 145320 42.6486 27.7842 77.9885 56.3125 -63.9265 -204.656 39.0773 -138.068 29.1053 TIMING: 145320 CPU: 458.283, 0.00307672/step Wall: 458.283, 0.00307671/step, 0.303125 hours remaining, 234.941406 MB of memory in use. ENERGY: 145320 3876.7994 20486.5538 14803.0336 240.7646 -203030.8211 3273.5350 115.7850 0.0000 52157.6528 -108076.6970 299.7507 -160234.3498 -107718.0368 299.0678 39.0176 66.9116 765991.1064 2.4614 2.6091 PRESSURE: 145360 2.40188 -323.972 -195.443 -302.329 153.016 -257.203 -151.533 -173.908 -385.826 GPRESSURE: 145360 58.748 -266.744 -207.483 -266.936 120.498 -249.624 -47.317 -136.118 -341.714 PRESSAVG: 145360 37.5725 5.29249 141.636 33.8999 -78.0312 -263.957 176.561 -168.104 -28.7484 GPRESSAVG: 145360 30.7629 2.78931 126.329 43.5665 -76.9634 -263.447 187.702 -164.442 -23.6025 TIMING: 145360 CPU: 458.406, 0.00309222/step Wall: 458.406, 0.00309221/step, 0.304617 hours remaining, 234.941406 MB of memory in use. ENERGY: 145360 4026.9989 20582.4270 14721.4804 256.4645 -202776.9781 2964.5070 118.1142 0.0000 51947.4253 -108159.5610 298.5426 -160106.9862 -107802.3117 299.6283 -76.8025 -54.1562 766458.5730 -23.0691 -23.2677 PRESSURE: 145400 30.6067 57.3735 -164.859 23.0987 -86.4615 -365.084 -50.5716 -291.818 69.1413 GPRESSURE: 145400 52.224 181.876 -147.68 -31.8128 -33.1629 -316.129 -134.197 -261.64 81.558 PRESSAVG: 145400 34.4362 21.8485 -30.2742 18.7042 75.5757 -257.075 48.0854 -184.574 -16.767 GPRESSAVG: 145400 38.1763 20.5867 -24.4799 22.8072 80.2674 -263.444 40.5277 -175.416 -25.5534 TIMING: 145400 CPU: 458.529, 0.00307698/step Wall: 458.529, 0.00307699/step, 0.303083 hours remaining, 234.941406 MB of memory in use. ENERGY: 145400 4021.0443 20331.2438 14816.1018 274.6476 -202720.8143 2981.0324 115.7968 0.0000 52049.3814 -108131.5661 299.1285 -160180.9475 -107755.6277 299.0409 4.4288 33.5397 765770.6345 31.0816 30.9635 PRESSURE: 145440 -136.496 182.582 -30.7948 79.588 158.946 37.1448 161.393 81.8192 390.076 GPRESSURE: 145440 -9.41395 139.397 -11.4338 8.28763 163.613 -22.0156 199.477 12.9469 318.93 PRESSAVG: 145440 9.9658 102.975 -213.488 36.1084 -0.990593 -185.333 -50.1305 -129.193 26.7726 GPRESSAVG: 145440 14.9632 102.69 -212.768 21.1052 -3.23086 -170.064 -44.311 -145.582 23.6844 TIMING: 145440 CPU: 458.652, 0.00307295/step Wall: 458.652, 0.00307295/step, 0.302651 hours remaining, 234.941406 MB of memory in use. ENERGY: 145440 4008.9265 20646.6601 14891.3399 258.2877 -203398.0365 3298.3247 125.5815 0.0000 52122.2262 -108046.6898 299.5472 -160168.9161 -107681.3563 299.1329 137.5086 157.7098 764969.8521 11.9159 11.8056 PRESSURE: 145480 -16.3173 -176.947 -281.575 -275.841 38.0734 -202.402 -174.626 -135.393 -233.818 GPRESSURE: 145480 37.0122 -189.164 -218.252 -305.077 142.859 -205.706 -155.647 18.514 -302.701 PRESSAVG: 145480 26.2285 12.4995 -64.7368 -95.0123 -69.6925 -119.315 87.1216 -65.2111 -10.3998 GPRESSAVG: 145480 19.8576 12.7704 -59.8822 -87.103 -67.3911 -129.897 80.8603 -50.5402 -5.24795 TIMING: 145480 CPU: 458.776, 0.00309427/step Wall: 458.776, 0.00309426/step, 0.304716 hours remaining, 234.941406 MB of memory in use. ENERGY: 145480 3987.7545 20466.5760 14834.3725 252.9253 -202709.5072 2901.3931 123.3592 0.0000 52108.7964 -108034.3302 299.4700 -160143.1266 -107666.2636 299.3855 -70.6874 -40.9432 765215.2330 -17.9546 -17.5938 PRESSURE: 145520 30.0029 -102.663 28.0412 -188.09 -88.2395 -160.893 45.4081 -84.7347 171.887 GPRESSURE: 145520 104.733 -97.1474 4.89866 -156.534 -122.975 -208.902 4.00718 -52.2683 187.999 PRESSAVG: 145520 -21.464 62.537 -55.5793 -33.5166 28.2355 -37.7209 4.26422 27.8569 9.17864 GPRESSAVG: 145520 -23.5288 65.2568 -68.6838 -31.9976 26.4986 -35.8877 12.2804 16.3893 12.4068 TIMING: 145520 CPU: 458.901, 0.00312106/step Wall: 458.901, 0.00312106/step, 0.30732 hours remaining, 234.941406 MB of memory in use. ENERGY: 145520 3997.1690 20535.6783 14902.0155 244.9861 -203170.7682 3157.3862 115.9211 0.0000 52239.3825 -107978.2295 300.2204 -160217.6120 -107620.3981 299.8103 37.8835 56.5852 765849.0267 5.3167 5.1255 PRESSURE: 145560 178.247 -16.6525 -225.062 -89.0534 8.51606 -55.2215 -267.277 -63.5233 331.928 GPRESSURE: 145560 165.472 154.704 -35.8531 -176.482 97.3193 -30.4822 -272.259 -28.5679 358.64 PRESSAVG: 145560 96.4006 -54.5417 70.5776 -129.403 -77.5561 -153.885 54.7482 -117.168 17.1852 GPRESSAVG: 145560 100.013 -57.7978 77.1719 -136.538 -78.5093 -148.044 54.8087 -114.306 14.4222 TIMING: 145560 CPU: 459.025, 0.00309145/step Wall: 459.025, 0.00309145/step, 0.30437 hours remaining, 234.941406 MB of memory in use. ENERGY: 145560 4029.3771 20468.5418 14831.4786 254.7139 -202994.2774 3072.6106 107.3909 0.0000 52233.3882 -107996.7763 300.1860 -160230.1645 -107638.5885 299.4577 172.8970 207.1438 765074.9028 12.0099 11.9752 PRESSURE: 145600 31.8312 -128.441 334.94 -146.653 1.36901 32.2775 311.965 9.94898 -76.2321 GPRESSURE: 145600 -35.2486 -150.458 279.118 -36.4108 32.3426 124.065 248.881 69.6053 27.7901 PRESSAVG: 145600 54.6648 -17.8864 7.03664 -64.6437 122.837 79.1363 -32.0297 73.3456 11.5426 GPRESSAVG: 145600 56.3753 -16.4263 2.28793 -48.2626 123.504 70.5881 -35.5426 79.69 10.6636 TIMING: 145600 CPU: 459.148, 0.00309514/step Wall: 459.148, 0.00309513/step, 0.304699 hours remaining, 234.941406 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: 145600 3935.0472 20643.3951 14853.0103 246.8977 -202560.9265 2789.3445 113.3029 0.0000 51958.6825 -108021.2464 298.6073 -159979.9289 -107649.8614 299.4324 -14.3440 8.2947 765135.6041 63.0146 63.5145 PRESSURE: 145640 -2.93735 9.50995 82.9465 2.13046 245.712 -6.60629 114.7 -107.576 6.1873 GPRESSURE: 145640 113.364 53.7054 26.8539 74.3124 368.516 37.6462 230.799 -116.762 -147.298 PRESSAVG: 145640 22.1906 -24.1069 -23.9997 -41.4485 7.97511 156.995 -24.1141 94.6195 30.1226 GPRESSAVG: 145640 22.6817 -19.4779 -18.7378 -60.6167 9.55496 156.837 -24.0964 92.7938 26.9508 TIMING: 145640 CPU: 459.272, 0.00309473/step Wall: 459.272, 0.00309473/step, 0.304624 hours remaining, 234.941406 MB of memory in use. ENERGY: 145640 3913.7575 20513.5781 14846.4456 251.6268 -202846.8943 2927.3993 110.8922 0.0000 52214.9877 -108068.2070 300.0803 -160283.1948 -107705.2710 299.6032 82.9875 111.5271 766366.3380 20.0961 19.7292 PRESSURE: 145680 139.241 2.9939 -308.158 17.4301 -137.85 342.078 -245.263 270.599 -243.89 GPRESSURE: 145680 131.613 -21.123 -289.95 -41.1726 -144.791 223.361 -299.458 192.127 -153.89 PRESSAVG: 145680 12.7012 63.6742 -88.7766 76.8159 -50.4766 19.9101 -34.1424 -74.0759 32.9115 GPRESSAVG: 145680 10.0681 67.3776 -85.4007 80.662 -53.3868 15.7499 -38.6154 -72.6738 39.0863 TIMING: 145680 CPU: 459.395, 0.00307365/step Wall: 459.395, 0.00307365/step, 0.302515 hours remaining, 234.941406 MB of memory in use. ENERGY: 145680 3979.9529 20726.5164 14807.8908 278.6152 -203297.7775 3118.8013 118.5042 0.0000 52220.8155 -108046.6813 300.1137 -160267.4968 -107693.5891 300.0784 -80.8329 -55.6892 765014.8957 -1.6213 -1.4108 PRESSURE: 145720 -81.8594 -60.5407 92.9521 -26.7735 -292.43 125.611 146.366 156.134 -409.843 GPRESSURE: 145720 -88.4987 -24.2286 111.769 27.2759 -253.848 179.125 181.718 65.043 -348.949 PRESSAVG: 145720 34.5576 24.1152 -97.194 47.7978 56.4441 87.7451 -38.6082 54.4743 28.9928 GPRESSAVG: 145720 35.3405 6.64568 -99.0386 51.36 54.8041 98.562 -36.6611 57.2343 28.4527 TIMING: 145720 CPU: 459.518, 0.00308135/step Wall: 459.518, 0.00308135/step, 0.303239 hours remaining, 234.941406 MB of memory in use. ENERGY: 145720 4018.8540 20805.6826 14816.4865 249.9584 -202988.3707 3027.6497 119.2168 0.0000 52076.9541 -107873.5685 299.2870 -159950.5227 -107517.5675 300.5179 -261.3775 -230.4320 766598.4149 39.9982 39.5325 PRESSURE: 145760 -304.379 -74.2663 116.249 -83.9824 -125.471 -174.841 164.738 -105.656 -33.1004 GPRESSURE: 145760 -119.019 -63.738 121.223 -123.036 -207.621 -171.155 106.433 -137.369 -60.4676 PRESSAVG: 145760 -119.831 -13.7199 -19.708 1.76352 -14.9508 -35.1773 32.1488 13.8391 3.40729 GPRESSAVG: 145760 -120.926 -8.66015 -25.5418 1.2838 -11.3987 -38.3246 44.5496 4.4253 1.86631 TIMING: 145760 CPU: 459.642, 0.00309194/step Wall: 459.642, 0.00309194/step, 0.304247 hours remaining, 234.941406 MB of memory in use. ENERGY: 145760 3991.4426 20683.4347 14758.9517 282.1876 -202883.4812 2803.5263 116.9749 0.0000 52192.1914 -108054.7720 299.9492 -160246.9634 -107687.4941 300.1482 -154.3168 -129.0359 766875.4481 -43.7915 -43.4860 PRESSURE: 145800 29.8577 165.047 273.257 103.088 -189.817 -212.609 282.826 -85.4613 22.5496 GPRESSURE: 145800 43.3634 200.597 275.573 134.98 -150.211 -172.781 291.197 -52.5624 41.6615 PRESSAVG: 145800 4.27064 102.113 183.448 56.9463 30.774 -130.149 225.769 -25.2999 -5.33929 GPRESSAVG: 145800 10.3337 109.64 178.423 54.4478 20.8854 -135.411 221.853 -17.45 -0.78005 TIMING: 145800 CPU: 459.765, 0.00308321/step Wall: 459.765, 0.00308321/step, 0.303353 hours remaining, 234.941406 MB of memory in use. ENERGY: 145800 3976.4485 20761.6040 14854.5261 248.0728 -203066.6800 3223.6498 109.8997 0.0000 51840.1198 -108052.3593 297.9259 -159892.4791 -107686.9170 299.8158 -45.8033 -21.7287 765793.1258 9.9018 10.1463 PRESSURE: 145840 -83.5996 6.93391 -100.33 -75.2215 -80.2658 134.478 -91.8551 225.263 145.293 GPRESSURE: 145840 -25.943 -14.6381 -175.568 -147.565 -9.61141 110.821 -131.872 194.562 107.026 PRESSAVG: 145840 17.8027 -2.8874 -42.2392 -74.5636 -52.3898 -108.997 -43.2723 13.0318 10.5764 GPRESSAVG: 145840 13.2822 -1.19686 -30.3947 -63.0992 -42.3211 -109.363 -47.0018 11.9342 5.24263 TIMING: 145840 CPU: 459.889, 0.00308055/step Wall: 459.889, 0.00308054/step, 0.303057 hours remaining, 235.085938 MB of memory in use. ENERGY: 145840 4042.8453 20633.4396 14768.2530 249.6360 -202884.6972 2926.0094 110.8665 0.0000 52109.5967 -108044.0507 299.4746 -160153.6474 -107695.7811 299.5156 -6.1909 23.8238 765898.4684 -8.0035 -7.9321 PRESSURE: 145880 -21.556 -6.88824 144.819 -56.4056 -48.6587 -39.3097 144.385 -40.2563 73.9626 GPRESSURE: 145880 56.6839 -29.8603 201.691 -174.101 -41.6956 20.3021 251.484 44.8966 69.3787 PRESSAVG: 145880 -69.6687 17.1382 44.6161 -55.6881 -31.9985 0.547153 50.4669 39.3337 -17.671 GPRESSAVG: 145880 -74.5883 3.52302 39.3802 -58.4477 -28.8304 12.0867 51.1478 33.37 -15.866 TIMING: 145880 CPU: 460.012, 0.00308891/step Wall: 460.012, 0.00308891/step, 0.303846 hours remaining, 235.085938 MB of memory in use. ENERGY: 145880 4036.3084 20773.2880 14732.9852 254.8925 -202957.0309 3162.4522 110.6026 0.0000 51772.9271 -108113.5749 297.5397 -159886.5020 -107766.0698 299.7929 1.2493 28.1223 766292.2521 -39.7794 -39.7616 PRESSURE: 145920 83.5811 26.0777 -14.7005 1.02908 -182.081 -211.097 -79.4847 -256.298 354.828 GPRESSURE: 145920 144.599 79.4472 63.0076 -24.9754 -162.892 -306.459 -85.0102 -317.866 352.994 PRESSAVG: 145920 45.1432 23.4223 77.0029 -9.63719 -92.7578 32.3295 33.5362 -2.9292 -44.4165 GPRESSAVG: 145920 45.271 38.5386 83.4805 -20.4576 -97.2582 19.2053 33.956 -3.84718 -42.968 TIMING: 145920 CPU: 460.136, 0.00309605/step Wall: 460.136, 0.00309605/step, 0.304514 hours remaining, 235.085938 MB of memory in use. ENERGY: 145920 3890.8307 20533.0851 14793.4723 248.7859 -202896.5174 3178.2128 116.2168 0.0000 52030.5444 -108105.3693 299.0203 -160135.9137 -107747.1945 299.4177 85.4430 111.5669 766592.3907 -30.6771 -31.6517 PRESSURE: 145960 346.437 -82.3488 73.2375 -71.6821 59.7949 238.343 85.229 183.252 -34.4309 GPRESSURE: 145960 367.072 -86.4372 21.7104 66.1081 170.803 159.48 54.4764 86.7332 -85.1422 PRESSAVG: 145960 22.5358 39.1231 91.3304 31.3513 -26.121 72.8732 61.8444 19.7634 46.7063 GPRESSAVG: 145960 26.9786 33.1917 90.422 41.9922 -27.7893 78.0024 67.1698 29.8716 43.8825 TIMING: 145960 CPU: 460.26, 0.00308809/step Wall: 460.26, 0.00308809/step, 0.303696 hours remaining, 235.085938 MB of memory in use. ENERGY: 145960 3958.2733 20590.8444 14865.7142 261.9014 -203193.8304 3318.6742 116.8689 0.0000 51957.3091 -108124.2449 298.5994 -160081.5540 -107756.5507 298.9756 123.9335 150.9109 766987.2783 14.3737 14.3573 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: 146000 -218.925 204.242 -2.8973 217.126 -1.34403 98.5691 22.0268 80.8804 159.689 GPRESSURE: 146000 -115.885 197.578 -44.9549 202.471 -5.10379 133.9 53.2225 101.801 134.61 PRESSAVG: 146000 12.9177 51.1801 -94.9639 69.4339 -145.231 4.40153 -68.315 -29.1892 -49.298 GPRESSAVG: 146000 16.9209 51.7515 -94.1838 64.5348 -143.906 9.25249 -78.2325 -33.8996 -55.7866 TIMING: 146000 CPU: 460.478, 0.00545293/step Wall: 460.478, 0.00545293/step, 0.536205 hours remaining, 235.085938 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: 146000 4014.8865 20415.3434 14807.4058 262.2644 -203217.9059 3277.8298 121.7554 0.0000 52218.4981 -108099.9225 300.1004 -160318.4206 -107728.7529 299.1391 -20.1935 4.5406 767512.3641 -60.5370 -60.9237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 PRESSURE: 146040 0.99073 -49.8076 30.8895 -41.8251 -170.981 133.143 104.903 132.819 -153.241 GPRESSURE: 146040 25.1082 -83.8471 14.6475 -12.9953 -150.735 161.26 79.3315 150.177 -102.465 PRESSAVG: 146040 35.6562 20.5841 -68.2077 23.1841 -27.4769 19.5653 -19.3336 7.59373 54.4852 GPRESSAVG: 146040 35.6949 24.2317 -68.4346 24.6725 -33.7676 8.61989 -10.6746 9.75354 61.9081 TIMING: 146040 CPU: 460.604, 0.00316163/step Wall: 460.604, 0.00316163/step, 0.310858 hours remaining, 235.085938 MB of memory in use. ENERGY: 146040 4100.2738 20367.3037 14767.5864 252.6830 -203039.9585 3144.5761 116.7394 0.0000 52261.5034 -108029.2928 300.3476 -160290.7962 -107656.2764 300.2012 -107.7439 -76.0307 767256.0853 20.8881 21.2785 PRESSURE: 146080 -372.858 -60.9272 -252.808 -92.1351 -330.196 209.518 -125.942 234.11 208.787 GPRESSURE: 146080 -342.032 -112.383 -231.456 -92.2725 -231.431 174.34 -225.502 252.799 170.343 PRESSAVG: 146080 -6.82723 2.55676 -112.813 -4.67225 -31.992 12.5139 -18.4016 28.9685 17.625 GPRESSAVG: 146080 -8.59464 -2.3544 -119.024 -8.42046 -25.6746 24.581 -15.6282 26.809 13.5143 TIMING: 146080 CPU: 460.728, 0.00309053/step Wall: 460.728, 0.00309053/step, 0.303833 hours remaining, 235.085938 MB of memory in use. ENERGY: 146080 4037.6481 20407.1500 14841.7691 246.3630 -202398.2292 2838.1487 109.1443 0.0000 51889.9316 -108028.0743 298.2122 -159918.0059 -107667.6925 299.3880 -164.7555 -134.3731 768183.0510 -7.0647 -6.9183 PRESSURE: 146120 -116.051 154.635 16.0937 92.1641 -85.8557 -130.83 167.759 -124.716 -98.9684 GPRESSURE: 146120 -81.0828 176.722 8.64395 103.755 -75.8508 16.9271 101.334 -230.428 -63.3185 PRESSAVG: 146120 -36.9066 -31.4747 -89.2334 -76.8576 120.163 -32.8904 50.0357 -15.7301 -64.2935 GPRESSAVG: 146120 -38.3547 -25.2168 -91.0503 -69.7321 121.593 -39.2088 42.6646 -31.5692 -64.6777 TIMING: 146120 CPU: 460.853, 0.00313094/step Wall: 460.853, 0.00313093/step, 0.307771 hours remaining, 235.085938 MB of memory in use. ENERGY: 146120 4021.7983 20515.0541 14825.1505 255.9562 -202891.2875 2983.4282 114.9232 0.0000 52011.4677 -108163.5092 298.9106 -160174.9769 -107800.1856 299.0404 -100.2915 -73.4174 767189.1420 6.3209 6.1868 PRESSURE: 146160 128.463 45.7355 127.614 26.8433 -178.952 -138.05 253.365 -80.495 -199.307 GPRESSURE: 146160 156.307 33.0552 113.494 -156.71 -162.07 -98.5568 325.938 -84.5137 -150.743 PRESSAVG: 146160 -26.6684 52.3059 38.4033 2.42206 -88.6433 -142.44 201.341 -109.88 -5.91458 GPRESSAVG: 146160 -28.3712 47.8571 43.2934 -10.7879 -91.5463 -141.042 202.363 -95.2913 -0.388239 TIMING: 146160 CPU: 460.977, 0.00309485/step Wall: 460.977, 0.00309485/step, 0.30419 hours remaining, 235.085938 MB of memory in use. ENERGY: 146160 3989.3572 20563.5190 14825.3032 272.0308 -202896.7185 2929.2986 120.8493 0.0000 52083.1557 -108113.2047 299.3226 -160196.3603 -107749.2881 299.4565 -83.2652 -52.1685 766344.7789 -40.4087 -40.1019 PRESSURE: 146200 -156.357 15.9639 -52.47 19.8756 -136.816 -89.8424 -74.3397 -59.1204 -299.704 GPRESSURE: 146200 -156.625 -93.1356 37.3259 0.163602 -104.093 -63.8406 79.125 34.1999 -252.893 PRESSAVG: 146200 65.4323 -35.5861 91.3922 -30.2868 5.79789 -50.6988 135.06 -2.23067 36.3962 GPRESSAVG: 146200 68.6136 -34.3486 96.9409 -24.1834 2.12387 -46.9502 144.045 0.408733 36.7183 TIMING: 146200 CPU: 461.1, 0.0030742/step Wall: 461.1, 0.0030742/step, 0.302126 hours remaining, 235.085938 MB of memory in use. ENERGY: 146200 4059.6137 20534.8211 14779.5460 239.2501 -202774.5104 2992.9558 117.9782 0.0000 51951.1051 -108099.2404 298.5637 -160050.3455 -107730.6882 299.4948 -197.6257 -171.2034 766401.9187 35.8755 35.8186 PRESSURE: 146240 154.917 130.406 220.989 94.8919 -305.47 150.707 126.316 148.714 88.6434 GPRESSURE: 146240 184.913 88.7992 213.071 227.978 -246.818 170.33 3.24285 77.8647 92.0089 PRESSAVG: 146240 -7.45816 -21.3348 109.76 -33.6967 -50.9151 48.0794 43.7139 51.3541 61.6611 GPRESSAVG: 146240 -7.17368 -21.1637 95.7851 -30.968 -45.4583 45.9714 31.0918 52.3574 57.8609 TIMING: 146240 CPU: 461.224, 0.00309379/step Wall: 461.224, 0.00309378/step, 0.304016 hours remaining, 235.085938 MB of memory in use. ENERGY: 146240 4067.2326 20471.9041 14865.7642 256.8914 -203156.1862 3214.8580 126.7748 0.0000 52144.1407 -108008.6205 299.6731 -160152.7611 -107648.9871 299.6445 -20.6367 10.0345 765498.7597 1.0960 1.7430 PRESSURE: 146280 97.2843 10.6119 -161.733 -42.0599 -232.534 -0.783568 -247.727 56.8599 -242.442 GPRESSURE: 146280 177.969 -8.98556 -34.3177 -83.0686 -198.595 -16.9053 -263.117 152.174 -290.346 PRESSAVG: 146280 15.8039 51.0533 -6.92025 4.42511 -40.2844 17.6537 -99.8141 39.0246 21.7146 GPRESSAVG: 146280 20.8087 52.73 3.90657 5.89142 -45.1772 17.5976 -97.5547 28.7889 21.3702 TIMING: 146280 CPU: 461.347, 0.00308007/step Wall: 461.347, 0.00308007/step, 0.302634 hours remaining, 235.085938 MB of memory in use. ENERGY: 146280 3983.5510 20543.8326 14839.8677 245.2609 -203025.1642 3076.7590 131.5682 0.0000 52163.5699 -108040.7549 299.7848 -160204.3247 -107663.9089 300.0414 -125.8974 -103.6571 765524.0024 -0.9220 -0.9994 PRESSURE: 146320 -389.352 -63.9187 68.5104 -119.384 -183.17 13.7702 29.1175 69.8105 -150.681 GPRESSURE: 146320 -336.611 -65.127 51.6751 -34.5608 -81.3473 -106.152 38.3523 87.1763 -225.346 PRESSAVG: 146320 98.5066 -9.73677 67.5863 -66.2377 39.7729 -43.1166 3.12062 12.1514 2.67475 GPRESSAVG: 146320 94.1411 -6.84282 63.1757 -64.6488 50.2547 -46.7484 -5.31631 12.1591 -2.49342 TIMING: 146320 CPU: 461.471, 0.0031036/step Wall: 461.471, 0.0031036/step, 0.304912 hours remaining, 235.085938 MB of memory in use. ENERGY: 146320 4102.8810 20620.9394 14845.9459 258.0179 -202885.2904 2853.2310 130.1009 0.0000 52134.7379 -107939.4364 299.6191 -160074.1743 -107572.1541 299.6083 -241.0680 -214.4345 766406.7908 46.9848 47.3008 PRESSURE: 146360 -130.781 -99.5942 -95.6504 -162.899 -25.1536 -68.9179 -90.7324 -32.7296 263.893 GPRESSURE: 146360 -112.911 -102.658 -149.623 -133.457 -22.7548 -102.293 -45.3862 99.6869 307.58 PRESSAVG: 146360 -51.0388 44.9567 -67.5453 -16.1735 3.72607 -83.5351 -86.1299 -28.0996 66.3653 GPRESSAVG: 146360 -51.9766 42.3368 -67.5175 -16.2451 -5.01072 -80.6349 -75.7187 -11.1493 74.1821 TIMING: 146360 CPU: 461.595, 0.00311266/step Wall: 461.595, 0.00311265/step, 0.305766 hours remaining, 235.085938 MB of memory in use. ENERGY: 146360 3993.9900 20510.9572 14845.9474 235.6516 -203229.2232 3171.6162 114.2186 0.0000 52365.3593 -107991.4828 300.9444 -160356.8422 -107620.5039 300.5741 35.9860 57.3048 765861.9541 6.3509 5.7316 PRESSURE: 146400 339.239 107.397 152.91 59.3588 -451.132 146.194 161.86 110.119 -433.19 GPRESSURE: 146400 312.09 220.048 57.176 44.0652 -368.868 147.144 148.86 157.229 -388.224 PRESSAVG: 146400 93.8206 -0.773395 10.1526 -54.4145 -59.427 19.6149 16.9327 23.3508 17.531 GPRESSAVG: 146400 97.4103 -0.702518 9.99157 -58.2992 -57.9236 22.5266 17.0862 7.09669 13.1826 TIMING: 146400 CPU: 461.718, 0.00306185/step Wall: 461.718, 0.00306185/step, 0.300741 hours remaining, 235.085938 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: 146400 3968.1329 20561.8738 14906.3670 243.7499 -203008.4260 3035.0950 114.3764 0.0000 52087.9464 -108090.8846 299.3501 -160178.8310 -107732.5546 299.8435 -181.6945 -148.3339 766243.5167 17.3082 17.5564 PRESSURE: 146440 -73.6412 182.811 -58.791 133.08 8.99746 92.6609 -26.02 26.6533 277.999 GPRESSURE: 146440 80.1785 246.81 -23.9805 12.7575 -30.4009 54.6163 -43.7023 47.9274 232.455 PRESSAVG: 146440 102.119 -34.8197 -37.4947 -86.4275 -94.5384 124.683 -14.6718 69.7502 -25.5868 GPRESSAVG: 146440 100.667 -36.8569 -42.0911 -79.8776 -94.4415 134.764 -13.4859 71.6071 -25.9589 TIMING: 146440 CPU: 461.841, 0.0030836/step Wall: 461.841, 0.0030836/step, 0.302844 hours remaining, 235.085938 MB of memory in use. ENERGY: 146440 3939.0741 20352.8936 14803.9323 275.3442 -202985.4126 3036.5088 121.1838 0.0000 52392.1081 -108064.3677 301.0982 -160456.4758 -107704.3846 300.2674 71.1183 94.0777 766052.9008 -6.0021 -6.5776 PRESSURE: 146480 -138.406 -154.8 90.8914 -179.354 -132.005 200.68 99.0972 216.345 -98.7383 GPRESSURE: 146480 -81.3504 -95.8405 -2.32495 -139.095 -81.8462 219.914 11.5347 222.105 -110.221 PRESSAVG: 146480 63.7779 98.033 -2.97604 63.2748 -64.0763 77.7582 9.55774 42.2242 8.10246 GPRESSAVG: 146480 60.9664 105.817 6.7892 60.734 -62.5816 66.0661 5.44809 46.9972 11.5548 TIMING: 146480 CPU: 461.965, 0.00309728/step Wall: 461.965, 0.00309728/step, 0.304153 hours remaining, 235.085938 MB of memory in use. ENERGY: 146480 3948.2974 20608.0083 14797.2682 268.9739 -203161.5634 3048.7419 122.5464 0.0000 52307.9173 -108059.8100 300.6143 -160367.7273 -107681.7981 300.0554 -123.0496 -91.1393 766166.4992 2.6013 3.3132 PRESSURE: 146520 -267.923 -64.7535 -173.323 -53.9861 -233.923 -78.7694 -175.453 -33.8136 29.1319 GPRESSURE: 146520 -178.067 -38.9278 -119.508 -122.188 -236.295 13.3419 -269.698 -56.0269 23.6975 PRESSAVG: 146520 -11.3693 -18.3513 13.2519 -21.2519 -10.8423 37.3652 24.2827 75.3924 -28.3924 GPRESSAVG: 146520 -12.8112 -26.2179 13.0204 -22.9681 -9.46253 35.8171 22.8815 80.6699 -28.7661 TIMING: 146520 CPU: 462.089, 0.00310285/step Wall: 462.089, 0.00310285/step, 0.304665 hours remaining, 235.085938 MB of memory in use. ENERGY: 146520 3975.4810 20600.3465 14824.9148 259.1419 -202892.0334 2986.3029 121.9856 0.0000 52051.5052 -108072.3555 299.1407 -160123.8607 -107708.5471 299.4483 -157.5712 -130.2216 767155.7480 -16.8680 -17.0133 PRESSURE: 146560 6.09359 -21.8488 118.135 1.10277 126.493 116.224 88.4594 199.699 135.857 GPRESSURE: 146560 10.0221 21.0615 170.746 62.5041 185.183 184.169 92.539 155.312 147.767 PRESSAVG: 146560 -15.4871 -62.6877 -1.88997 -49.5872 -53.5198 76.0215 -30.682 130.912 -8.24701 GPRESSAVG: 146560 -10.89 -56.0048 2.34774 -45.6456 -60.517 77.7442 -26.6878 127.651 -6.86966 TIMING: 146560 CPU: 462.213, 0.00310123/step Wall: 462.213, 0.00310123/step, 0.304472 hours remaining, 235.085938 MB of memory in use. ENERGY: 146560 4002.8125 20535.4670 14890.2069 258.1315 -203032.8831 3052.7988 121.3079 0.0000 52145.2810 -108026.8775 299.6796 -160172.1585 -107664.2561 299.3627 89.4814 114.3241 767005.6123 -25.7513 -26.0922 PRESSURE: 146600 229.23 89.8253 160.885 80.7483 117.125 88.1045 154.613 184.896 -39.0336 GPRESSURE: 146600 303.514 117.412 246.521 -39.5369 96.2792 -3.76373 79.3652 253.089 -4.48483 PRESSAVG: 146600 36.9435 -97.5234 -28.9283 -85.7932 -68.8964 -59.2635 -43.8148 32.3744 -6.57699 GPRESSAVG: 146600 33.5257 -100.169 -36.5708 -95.7934 -63.5523 -52.962 -50.0464 30.0832 -7.57529 TIMING: 146600 CPU: 462.336, 0.00306592/step Wall: 462.336, 0.00306592/step, 0.300971 hours remaining, 235.085938 MB of memory in use. ENERGY: 146600 3963.4408 20627.6966 14897.0357 242.1730 -202806.4453 3031.0049 120.2291 0.0000 51814.2525 -108110.6128 297.7772 -159924.8653 -107756.0203 299.1805 102.4403 131.7695 767380.3103 -12.8433 -12.5340 PRESSURE: 146640 271.091 -102.816 -140.384 -113.241 -260.206 -3.44057 -102.982 50.3639 -37.9967 GPRESSURE: 146640 295.148 -76.2843 -152.476 -46.2194 -180.955 80.3707 -172.198 -156.822 -66.0699 PRESSAVG: 146640 -5.67611 7.72675 -26.8684 -4.15938 -23.6254 -115.481 -5.48194 -45.2534 9.65012 GPRESSAVG: 146640 -7.74397 11.404 -31.7854 -6.39727 -24.9926 -124.269 2.98096 -45.2748 12.8457 TIMING: 146640 CPU: 462.459, 0.00307635/step Wall: 462.459, 0.00307635/step, 0.301961 hours remaining, 235.085938 MB of memory in use. ENERGY: 146640 3931.5055 20627.9939 14861.0683 254.0780 -202881.7482 3061.5628 114.3816 0.0000 51870.6686 -108160.4895 298.1014 -160031.1581 -107801.1074 298.4675 -9.0372 16.0409 767676.6659 -6.5504 -6.6303 PRESSURE: 146680 76.7809 -223.638 -134.251 -239.277 -12.0337 167.217 -109.874 204.88 93.1417 GPRESSURE: 146680 212.925 -179.257 -94.5941 -216.945 -23.9884 136.581 -74.8067 131.432 49.4099 PRESSAVG: 146680 130.864 -21.155 -17.0954 -35.707 -148.283 -46.2893 17.2445 6.4544 -50.3099 GPRESSAVG: 146680 134.159 -27.7896 -4.60219 -36.6873 -149.002 -42.4659 11.827 15.8004 -52.0343 TIMING: 146680 CPU: 462.583, 0.00310352/step Wall: 462.583, 0.00310352/step, 0.304593 hours remaining, 235.085938 MB of memory in use. ENERGY: 146680 4021.7770 20521.4371 14846.0864 250.2448 -203277.4984 3371.1822 113.4879 0.0000 51976.6670 -108176.6160 298.7106 -160153.2830 -107823.2133 299.2204 52.6296 79.4488 767453.8944 -22.5763 -22.2923 PRESSURE: 146720 -10.2088 105.322 -24.9914 83.5934 73.98 -102.501 -39.8608 -82.378 -224.901 GPRESSURE: 146720 -21.8066 94.1264 1.81697 122.666 129.653 -149.52 -3.50442 -3.41615 -182.344 PRESSAVG: 146720 -40.388 -3.7845 21.7038 -22.736 2.06614 64.3857 25.6181 89.1139 26.9814 GPRESSAVG: 146720 -42.1484 -4.23399 15.8327 -12.0371 4.48972 65.8276 16.214 83.7479 24.8512 TIMING: 146720 CPU: 462.708, 0.00311212/step Wall: 462.708, 0.00311212/step, 0.305402 hours remaining, 235.085938 MB of memory in use. ENERGY: 146720 4052.8458 20335.8361 14798.9907 235.3272 -203238.2654 3500.5869 112.5208 0.0000 51941.0866 -108261.0714 298.5061 -160202.1579 -107891.5304 298.9139 -53.7099 -24.8328 767786.5780 -3.7802 -4.2692 PRESSURE: 146760 -34.0498 49.3821 103.753 16.1071 -94.4595 231.663 78.6079 208.363 243.487 GPRESSURE: 146760 50.2435 110.381 66.5394 -93.5622 -135.897 274.536 83.6947 193.998 287.236 PRESSAVG: 146760 11.5584 40.3228 29.1305 15.3283 23.2765 136.176 7.88689 124.003 18.0865 GPRESSAVG: 146760 11.1068 36.2786 32.7627 15.7972 24.5939 123.893 19.2893 124.396 16.705 TIMING: 146760 CPU: 462.832, 0.00310145/step Wall: 462.832, 0.00310145/step, 0.304321 hours remaining, 235.085938 MB of memory in use. ENERGY: 146760 3970.1105 20519.9174 14879.6731 249.8674 -202727.8210 2891.3110 118.8459 0.0000 51887.8072 -108210.2886 298.1999 -160098.0958 -107853.7689 298.3742 38.3258 67.1942 768076.4398 17.6404 17.4686 PRESSURE: 146800 -163.949 -34.8941 -200.609 -38.632 289.408 292.031 -202.364 255.479 -200.746 GPRESSURE: 146800 -117.591 -32.3936 -198.929 -9.05957 298.137 170.514 -168.2 229.651 -170.67 PRESSAVG: 146800 -82.6151 -24.2547 -61.5003 -42.6782 18.6234 -33.4949 -75.9364 -66.3922 17.9941 GPRESSAVG: 146800 -82.3872 -13.522 -68.7828 -48.7114 17.0004 -21.4071 -70.6514 -71.6179 19.4222 TIMING: 146800 CPU: 462.955, 0.00308734/step Wall: 462.955, 0.00308734/step, 0.302903 hours remaining, 235.085938 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: 146800 3957.6571 20588.1172 14820.5519 253.1266 -203123.1513 3101.1046 114.3138 0.0000 52054.3572 -108233.9230 299.1571 -160288.2802 -107874.3118 298.5251 -25.0958 3.2922 767157.4129 -15.3325 -15.3216 PRESSURE: 146840 101.91 -32.3376 62.0926 -50.342 87.6383 87.149 62.006 29.5616 242.513 GPRESSURE: 146840 157.079 -60.5509 -38.2713 -97.9731 35.8849 133.576 95.2098 -23.3968 322.965 PRESSAVG: 146840 -55.33 -29.3997 41.0614 -42.115 -35.5657 -4.85503 39.7578 -47.4154 11.7087 GPRESSAVG: 146840 -59.2546 -29.8758 50.0854 -34.6848 -30.5781 -9.04233 30.0961 -43.6509 10.4008 TIMING: 146840 CPU: 463.079, 0.00308892/step Wall: 463.079, 0.00308892/step, 0.303023 hours remaining, 235.085938 MB of memory in use. ENERGY: 146840 4015.8783 20593.6307 14911.6793 253.4630 -203076.1715 2915.8500 112.7737 0.0000 52173.4953 -108099.4012 299.8418 -160272.8965 -107732.8262 298.7417 144.0203 171.9765 766979.6569 -26.3957 -26.4773 PRESSURE: 146880 -283.868 -82.9659 -185.725 -114.144 -15.338 55.3441 -131.949 -56.8727 -60.6828 GPRESSURE: 146880 -284.131 -71.9504 -112.431 -118.88 0.903821 -53.8239 -8.14125 -99.3851 -23.106 PRESSAVG: 146880 -76.0291 -61.511 -46.8987 -77.3493 17.3457 46.9289 -22.5152 -29.4962 -23.0894 GPRESSAVG: 146880 -71.4531 -70.9886 -52.2662 -86.968 11.816 52.0624 -21.4793 -36.6605 -23.201 TIMING: 146880 CPU: 463.203, 0.00309683/step Wall: 463.203, 0.00309683/step, 0.303765 hours remaining, 235.085938 MB of memory in use. ENERGY: 146880 3977.1455 20649.8557 14923.0035 242.1816 -203025.2869 2989.6535 117.9538 0.0000 52089.4874 -108036.0059 299.3590 -160125.4933 -107669.2652 299.2587 -119.9630 -102.1110 767565.4765 -27.2576 -27.6127 PRESSURE: 146920 -98.4555 86.2879 -246.256 21.8723 -88.3371 -7.70423 -116.063 -106.808 -144.901 GPRESSURE: 146920 -40.2009 99.455 -206.148 -0.533077 -60.4227 29.5739 -262.406 -5.86759 -121.162 PRESSAVG: 146920 70.5063 -119.639 -41.9515 -174.373 -65.4771 69.5881 51.9687 -41.9734 -59.709 GPRESSAVG: 146920 68.0743 -116.879 -45.8123 -166.891 -64.7981 63.9615 54.5661 -33.9969 -58.9666 TIMING: 146920 CPU: 463.326, 0.0030857/step Wall: 463.326, 0.00308571/step, 0.302639 hours remaining, 235.085938 MB of memory in use. ENERGY: 146920 3990.2383 20686.1074 14904.1377 252.1730 -202946.7125 3176.3864 122.8545 0.0000 51730.4601 -108084.3553 297.2957 -159814.8154 -107726.0206 299.3812 -110.5646 -73.9287 767661.2753 -18.2266 -18.5635 PRESSURE: 146960 -69.4166 -84.3286 40.9007 -161.94 -56.1937 112.382 101.935 25.0985 -34.7155 GPRESSURE: 146960 38.9023 -150.243 18.6359 -122.423 -68.7983 103.742 91.5398 -58.6719 -54.8813 PRESSAVG: 146960 143.756 -77.0558 -146.439 -142.676 35.8231 105.049 -47.0511 1.8692 -3.27421 GPRESSAVG: 146960 145.024 -82.5506 -148.097 -143.91 37.9654 116.744 -49.9641 -7.08785 -5.48519 TIMING: 146960 CPU: 463.449, 0.00307852/step Wall: 463.449, 0.00307852/step, 0.3019 hours remaining, 235.085938 MB of memory in use. ENERGY: 146960 3994.1171 20546.7056 14811.9094 241.9492 -203390.1901 3334.0214 120.1044 0.0000 52192.1780 -108149.2049 299.9492 -160341.3829 -107783.6744 299.4022 -53.4419 -28.2591 766515.4646 58.7684 59.1680 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: 147000 -171.355 -53.4269 20.8205 -172.329 -273.815 -107.396 33.0575 -68.0749 -106.842 GPRESSURE: 147000 -187.614 18.3943 -75.2731 -71.0797 -283.644 -68.9543 186.093 -18.9782 -19.5046 PRESSAVG: 147000 28.3886 -12.8558 -129.269 -115.46 -14.508 -52.3013 -94.291 -69.3695 -29.9631 GPRESSAVG: 147000 27.16 -8.08689 -126.798 -106.266 -10.488 -62.8973 -84.366 -62.7405 -33.4221 TIMING: 147000 CPU: 463.632, 0.00455983/step Wall: 463.632, 0.00455983/step, 0.447117 hours remaining, 235.089844 MB of memory in use. ENERGY: 147000 4027.8540 20671.6132 14847.7114 237.2648 -202970.0155 2913.3912 124.1150 0.0000 51995.1997 -108152.8663 298.8171 -160148.0659 -107801.6482 299.3876 -184.0040 -163.5874 766686.2286 -5.3609 -5.5834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 PRESSURE: 147040 37.5691 -1.59111 -87.732 -107.801 128.392 -65.8949 -101.608 52.383 -319.461 GPRESSURE: 147040 183.341 -62.3759 -32.5243 -206.297 62.8005 -121.483 -113.371 21.1805 -312.249 PRESSAVG: 147040 109.756 124.057 138.796 5.7725 30.71 49.933 131.486 146.816 -41.6954 GPRESSAVG: 147040 110.164 127.734 144.416 -2.08251 23.9413 51.6088 120.756 144.627 -33.8574 TIMING: 147040 CPU: 463.757, 0.00314368/step Wall: 463.757, 0.00314368/step, 0.30822 hours remaining, 235.121094 MB of memory in use. ENERGY: 147040 4016.7959 20568.2852 14852.1269 236.3406 -203049.5336 3093.3770 128.0855 0.0000 51990.9971 -108163.5254 298.7930 -160154.5225 -107799.6517 299.1124 -51.1665 -22.0359 766750.2164 32.9235 33.4160 PRESSURE: 147080 258.81 -106.201 -193.54 -161.239 -25.1012 -80.3124 -179.628 9.57829 226.012 GPRESSURE: 147080 250.78 -10.9967 -221.763 -135.632 74.8 16.0168 -229.188 -30.7301 226.227 PRESSAVG: 147080 -61.1995 12.8418 -109.055 -66.4111 -10.7806 -106.969 -111.264 -18.5681 11.8938 GPRESSAVG: 147080 -68.0711 3.41217 -114.434 -64.9979 -3.5946 -106.592 -98.9076 -14.5416 10.8588 TIMING: 147080 CPU: 463.881, 0.00309579/step Wall: 463.881, 0.00309579/step, 0.303491 hours remaining, 235.121094 MB of memory in use. ENERGY: 147080 3941.0254 20660.8945 14873.8342 244.4219 -203043.4986 3094.1983 118.9000 0.0000 51985.7102 -108124.5142 298.7626 -160110.2244 -107765.6790 298.5226 153.2404 183.9357 766571.3462 -20.0288 -20.2690 PRESSURE: 147120 -93.5455 155.733 178.227 118.323 -196.779 -63.9336 147.547 63.942 240.687 GPRESSURE: 147120 -33.8763 137.871 107.752 94.7222 -202.865 -63.4994 166.508 106.361 284.557 PRESSAVG: 147120 -56.3526 116.531 4.89524 72.8457 13.0474 -5.10188 2.71439 108.048 34.9544 GPRESSAVG: 147120 -44.3229 126.724 0.462216 68.6335 0.357952 -3.3582 -13.3951 96.4589 35.1165 TIMING: 147120 CPU: 464.004, 0.00307489/step Wall: 464.004, 0.00307489/step, 0.301407 hours remaining, 235.121094 MB of memory in use. ENERGY: 147120 4039.0221 20311.7385 14809.9746 250.4813 -203109.7250 3325.5103 113.8043 0.0000 52251.7842 -108007.4097 300.2917 -160259.1939 -107644.3093 298.7845 -16.5458 15.9385 767042.5012 -2.7836 -2.9495 PRESSURE: 147160 233.195 -373.646 38.8574 -385.874 -56.8079 -75.4737 -36.8426 10.47 161.626 GPRESSURE: 147160 163.158 -353.551 -36.0147 -244.288 96.4028 -35.9927 75.6822 -40.6135 130.036 PRESSAVG: 147160 12.5339 -77.3287 18.8843 -110.107 93.9629 -184.373 -29.8915 -75.6377 2.07474 GPRESSAVG: 147160 6.5203 -76.6637 15.9325 -108.823 104.007 -189.873 -22.7665 -61.8858 -5.27367 TIMING: 147160 CPU: 464.127, 0.00308122/step Wall: 464.127, 0.00308122/step, 0.301994 hours remaining, 235.121094 MB of memory in use. ENERGY: 147160 4071.2543 20491.1765 14811.4704 241.1113 -203195.3719 3162.6293 117.7321 0.0000 52223.2776 -108076.7204 300.1279 -160299.9980 -107706.5350 299.5274 112.6712 129.8657 765906.0455 36.1905 35.0846 PRESSURE: 147200 -39.8331 -168.976 9.3733 -92.8203 251.94 2.6086 -50.4391 30.5717 -61.7375 GPRESSURE: 147200 82.2744 -201.069 107.375 -85.9215 190.853 -26.6563 -35.145 71.7926 -34.1074 PRESSAVG: 147200 50.5883 -72.7517 -42.259 -29.177 -2.24479 -128.361 -113.501 -66.8777 -32.1117 GPRESSAVG: 147200 54.8722 -89.8636 -23.9762 -27.3286 -6.17236 -129.818 -117.021 -66.8977 -33.4403 TIMING: 147200 CPU: 464.251, 0.00308118/step Wall: 464.251, 0.00308118/step, 0.301956 hours remaining, 235.121094 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: 147200 3942.5177 20434.9422 14877.8099 252.4811 -203041.5889 3188.0304 109.7374 0.0000 52107.1406 -108128.9295 299.4605 -160236.0701 -107763.6608 299.6590 50.1231 79.6734 765976.3037 5.4106 5.0865 PRESSURE: 147240 -70.9988 -95.48 -30.5645 -13.0605 206.885 -131.14 1.10382 -168.54 -140.327 GPRESSURE: 147240 -58.639 27.6913 -104.578 -69.3657 208.794 -79.7609 97.5021 -92.1108 -68.6609 PRESSAVG: 147240 -44.3546 -109.627 64.5212 -29.9101 -21.8452 87.7054 49.8506 72.3245 -34.932 GPRESSAVG: 147240 -48.6645 -106.882 58.7247 -28.2128 -23.8781 91.6348 44.8364 67.0043 -27.553 TIMING: 147240 CPU: 464.374, 0.00308871/step Wall: 464.374, 0.00308871/step, 0.302659 hours remaining, 235.121094 MB of memory in use. ENERGY: 147240 3966.3298 20544.9213 14810.8595 248.5210 -202512.4767 2773.7628 106.1168 0.0000 51985.6891 -108076.2763 298.7625 -160061.9654 -107710.9295 299.3164 -1.4804 27.1648 765630.3559 -33.7106 -33.3652 PRESSURE: 147280 -105.695 -34.06 -177.826 38.6525 -182.36 -0.272229 -63.0543 -22.944 -207.04 GPRESSURE: 147280 -84.4672 103.425 -168.762 2.83423 -166.62 -58.49 14.0582 -66.436 -167.337 PRESSAVG: 147280 -26.3387 -110.948 -58.65 -22.9525 -19.0998 -13.0609 11.8448 -41.8285 -34.9871 GPRESSAVG: 147280 -25.1972 -94.4199 -55.1011 -30.9987 -18.1184 -20.5589 14.5576 -40.0408 -38.5839 TIMING: 147280 CPU: 464.498, 0.00309127/step Wall: 464.498, 0.00309127/step, 0.302876 hours remaining, 235.121094 MB of memory in use. ENERGY: 147280 3968.4317 20514.8929 14914.3435 236.7508 -202852.3582 2918.1659 108.8606 0.0000 52055.0235 -108135.8892 299.1609 -160190.9127 -107780.1240 299.1664 -165.0319 -139.4745 765023.3128 -26.8085 -27.2998 PRESSURE: 147320 -65.6389 -120.125 -65.3755 -104.768 -242.629 105.896 22.8417 23.6011 -79.531 GPRESSURE: 147320 -70.3101 -112.535 -90.4967 -147.763 -143.624 121.989 137.563 2.37947 -78.0101 PRESSAVG: 147320 -3.32089 -132.343 -127.56 -90.016 -7.94359 159.112 -24.731 112.452 22.0762 GPRESSAVG: 147320 -0.477416 -133.091 -131.245 -77.0304 -4.62622 165.601 -15.643 113.454 19.2983 TIMING: 147320 CPU: 464.621, 0.00308752/step Wall: 464.621, 0.00308752/step, 0.302474 hours remaining, 235.121094 MB of memory in use. ENERGY: 147320 4004.1389 20584.2416 14891.0864 241.3620 -203001.0190 2758.2656 111.2612 0.0000 52297.3802 -108113.2831 300.5538 -160410.6633 -107761.1880 299.8549 -129.2661 -97.3148 765746.6282 3.6039 4.7316 PRESSURE: 147360 38.7289 -107.975 -173.627 -150.915 148.114 162.726 -39.4328 79.5129 326.082 GPRESSURE: 147360 46.6785 6.34881 -179.837 -172.443 178.342 144.381 -83.9922 182.24 355.412 PRESSAVG: 147360 -11.3618 8.55385 -75.6862 -14.7449 22.7068 210.612 30.9704 121.224 5.37943 GPRESSAVG: 147360 -15.0225 -7.98992 -84.8311 -24.8484 20.6823 212.864 36.9833 125.702 9.49223 TIMING: 147360 CPU: 464.745, 0.00308782/step Wall: 464.745, 0.00308782/step, 0.302469 hours remaining, 235.121094 MB of memory in use. ENERGY: 147360 4020.8549 20561.4433 14882.8369 247.0428 -202997.2170 3160.2665 126.8907 0.0000 51897.9773 -108099.9046 298.2584 -159997.8819 -107747.2215 299.3934 170.9749 193.4774 765786.9544 5.5748 5.0507 PRESSURE: 147400 0.835358 119.896 -433.461 61.6618 -42.8807 74.1037 -318.516 33.9163 -284.026 GPRESSURE: 147400 40.3282 79.9054 -407.995 56.9959 2.60643 74.6842 -262.351 118.735 -288.604 PRESSAVG: 147400 -17.5595 -26.2487 -250.546 -73.1724 -58.0212 170.857 -112.204 107.361 41.3042 GPRESSAVG: 147400 -18.2503 -22.6799 -238.87 -67.1762 -53.8841 165.818 -122.268 103.599 36.7172 TIMING: 147400 CPU: 464.868, 0.00309122/step Wall: 464.868, 0.00309122/step, 0.302768 hours remaining, 235.121094 MB of memory in use. ENERGY: 147400 4000.0893 20736.2799 14877.3803 250.7488 -203065.6325 2995.4992 122.9748 0.0000 52046.3910 -108036.2693 299.1113 -160082.6602 -107669.7053 298.9757 -108.6904 -81.8897 764581.8223 -11.4255 -11.8057 PRESSURE: 147440 -19.4657 42.3741 -71.8384 -14.2972 59.0427 99.9514 -35.9503 121.304 155.087 GPRESSURE: 147440 3.31597 45.2095 -103.494 -47.9997 115.681 51.8757 -52.8825 89.6137 161.449 PRESSAVG: 147440 26.622 56.9908 -117.446 2.78813 -42.4861 86.6266 -37.6097 80.1323 -72.2311 GPRESSAVG: 147440 24.8993 60.8945 -125.485 -7.36259 -43.7385 82.4973 -34.6117 75.4796 -67.809 TIMING: 147440 CPU: 464.992, 0.00308907/step Wall: 464.992, 0.00308907/step, 0.302523 hours remaining, 235.121094 MB of memory in use. ENERGY: 147440 3972.4826 20485.0383 14891.1196 253.1515 -202942.0716 3171.6192 115.4917 0.0000 52065.7519 -107987.4169 299.2226 -160053.1688 -107629.4998 299.9311 64.8879 93.4818 764580.8696 -29.3651 -28.8827 PRESSURE: 147480 -150.476 -44.4335 -54.8043 -96.3813 -213.639 -143.747 -54.5683 -85.8726 -85.2709 GPRESSURE: 147480 -165.553 18.7209 -59.2194 -15.743 -145.375 -116.306 -111.289 -85.3448 -41.5877 PRESSAVG: 147480 -48.6025 84.2349 -42.0345 25.0039 -62.5075 -42.4878 -28.4542 2.25997 21.1298 GPRESSAVG: 147480 -43.8278 86.1855 -35.3628 32.3744 -61.5297 -36.4758 -31.34 8.22815 14.9942 TIMING: 147480 CPU: 465.116, 0.00310953/step Wall: 465.116, 0.00310953/step, 0.304492 hours remaining, 235.121094 MB of memory in use. ENERGY: 147480 4076.9544 20598.0805 14862.3290 247.6754 -202770.0378 2784.4304 119.1021 0.0000 52096.4187 -107985.0473 299.3988 -160081.4660 -107629.8262 299.6934 -149.7953 -117.5051 765452.1600 -29.9934 -30.1211 PRESSURE: 147520 -372.807 155.564 -194.831 110.508 -49.0632 -361.256 -223.219 -308.214 34.0321 GPRESSURE: 147520 -362.247 69.1935 -146.248 71.3889 -32.6047 -412.013 -94.8863 -263.472 75.061 PRESSAVG: 147520 -34.1288 92.3151 -42.8538 43.5121 88.5858 -115.691 -58.9566 -44.444 -75.093 GPRESSAVG: 147520 -38.0005 87.7684 -48.5879 43.594 83.9054 -118.513 -50.1568 -41.2049 -64.1175 TIMING: 147520 CPU: 465.24, 0.00309579/step Wall: 465.24, 0.00309579/step, 0.303113 hours remaining, 235.121094 MB of memory in use. ENERGY: 147520 3973.8032 20633.7417 14887.2731 248.2932 -202687.8335 2736.7207 127.3798 0.0000 52068.1066 -108012.5153 299.2361 -160080.6218 -107642.3960 299.1696 -129.2793 -106.5970 766532.8003 -6.8787 -6.0709 PRESSURE: 147560 -255.22 -324.025 -121.398 -374.777 -268.574 -259.05 -123.02 -301.597 -65.2108 GPRESSURE: 147560 -165.674 -246.56 -236.166 -84.6236 -300.298 -208.771 -218.314 -333.423 -53.4344 PRESSAVG: 147560 -128.457 19.7945 -33.3637 -29.9329 -106.424 -125.876 -54.7795 -126.346 11.1509 GPRESSAVG: 147560 -128.658 18.9785 -35.843 -28.0012 -100.424 -125.475 -66.6019 -133.483 3.69093 TIMING: 147560 CPU: 465.364, 0.00309595/step Wall: 465.364, 0.00309595/step, 0.303094 hours remaining, 235.121094 MB of memory in use. ENERGY: 147560 4032.5994 20586.4989 14942.5565 239.3634 -202632.2206 2697.6261 136.5981 0.0000 52041.8949 -107955.0833 299.0855 -159996.9783 -107598.1371 299.2489 -196.3350 -173.1357 767492.7661 -74.5767 -75.1304 PRESSURE: 147600 -20.3184 55.6183 -68.4758 11.5766 -27.3469 -43.7464 -43.0608 -113.296 -249.579 GPRESSURE: 147600 21.8326 48.7712 -77.3158 -67.5822 10.2001 -12.5199 -84.023 -165.892 -248.793 PRESSAVG: 147600 -22.8232 98.6681 -111.021 54.8301 168.927 -57.7374 -94.2213 -118.256 28.5253 GPRESSAVG: 147600 -16.0196 106.749 -105.181 60.3478 161.899 -55.7473 -92.919 -116.243 30.7096 TIMING: 147600 CPU: 465.489, 0.00311536/step Wall: 465.489, 0.00311536/step, 0.304959 hours remaining, 235.121094 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: 147600 4011.7736 20560.4383 14862.7035 266.7368 -202779.6675 2890.5271 114.1389 0.0000 52199.0227 -107874.3267 299.9885 -160073.3494 -107509.2261 299.6292 -99.0814 -72.2534 767191.8064 58.2098 58.8631 PRESSURE: 147640 13.2879 58.6071 96.9684 23.2811 259.113 91.6625 152.759 73.6371 -13.1497 GPRESSURE: 147640 39.828 91.726 3.00572 164.173 260.084 107.721 205.362 212.384 29.83 PRESSAVG: 147640 -33.7286 48.2548 -58.8644 9.89247 76.0654 28.6789 -26.9025 -17.585 8.367 GPRESSAVG: 147640 -34.2571 39.5227 -64.1299 11.6219 75.6888 35.8105 -17.6087 -21.3144 8.45643 TIMING: 147640 CPU: 465.614, 0.00312381/step Wall: 465.614, 0.00312383/step, 0.305753 hours remaining, 235.121094 MB of memory in use. ENERGY: 147640 4063.7117 20557.8347 14883.2877 258.0760 -203077.2122 3082.5273 119.5989 0.0000 52260.1360 -107852.0398 300.3397 -160112.1758 -107489.5214 300.1981 86.4169 109.9140 765483.6037 16.9013 16.6294 PRESSURE: 147680 -55.7515 2.95345 -238.354 -0.835429 -71.4565 410.154 -116.043 362.771 -73.6514 GPRESSURE: 147680 -42.1408 -43.937 -248.283 -19.6942 -21.2359 350.889 59.2479 216.802 -33.8867 PRESSAVG: 147680 150.799 38.4817 -94.7115 10.8144 24.7518 100.634 1.94619 61.4938 1.40218 GPRESSAVG: 147680 147.434 54.6538 -87.9638 9.46349 27.9499 92.6209 -3.75249 61.1527 3.91105 TIMING: 147680 CPU: 465.738, 0.00309674/step Wall: 465.738, 0.00309673/step, 0.303067 hours remaining, 235.121094 MB of memory in use. ENERGY: 147680 4026.4871 20330.1184 14815.5774 244.4219 -202749.8493 2972.3711 119.1691 0.0000 52322.6991 -107919.0054 300.6993 -160241.7045 -107541.2788 300.1981 -66.9532 -32.4211 765372.3972 58.9844 59.7648 PRESSURE: 147720 344.081 -102.483 56.9964 -100.441 -414.94 83.262 123.355 59.2131 -297.873 GPRESSURE: 147720 341.454 -75.1265 -26.297 -27.6995 -396.983 92.3214 -85.3128 71.2345 -228.903 PRESSAVG: 147720 63.6228 -22.6464 -85.5558 -11.6631 -162.155 44.9874 12.3059 10.1477 26.5611 GPRESSAVG: 147720 61.0177 -39.7911 -86.5961 -23.2134 -160.044 50.3488 0.248881 16.5798 25.3071 TIMING: 147720 CPU: 465.862, 0.00311137/step Wall: 465.862, 0.00311137/step, 0.304465 hours remaining, 235.121094 MB of memory in use. ENERGY: 147720 3948.5475 20412.7425 14847.4794 280.1760 -202615.7438 2784.3783 112.6610 0.0000 52237.5699 -107992.1891 300.2100 -160229.7590 -107615.4469 299.9146 -122.9105 -94.8105 766611.2857 -23.9904 -24.5731 PRESSURE: 147760 157.739 96.2763 -376.493 85.242 -119.169 -41.0384 -343.475 -63.4385 21.4229 GPRESSURE: 147760 224.083 94.0303 -225.319 51.9707 -93.3664 35.8372 -277.066 11.3718 17.7023 PRESSAVG: 147760 95.1606 -15.4936 -123.945 -25.2561 -45.802 89.7247 -75.2924 67.7099 -113.024 GPRESSAVG: 147760 102.154 -4.99545 -120.328 -23.5131 -52.4237 88.3673 -65.0081 52.0526 -113.581 TIMING: 147760 CPU: 465.985, 0.00308201/step Wall: 465.985, 0.00308201/step, 0.301558 hours remaining, 235.125000 MB of memory in use. ENERGY: 147760 4041.9040 20401.1747 14841.3120 253.2470 -202849.1006 3031.3605 106.4870 0.0000 52101.8796 -108071.7357 299.4302 -160173.6153 -107711.7778 299.8228 19.9976 49.4730 766295.7813 -21.2217 -21.2835 PRESSURE: 147800 32.1988 -63.2015 -16.5978 -97.2093 478.317 279.517 31.0733 286.782 450.769 GPRESSURE: 147800 102.544 -173.73 -60.0397 -57.9006 492.425 236.324 -19.2748 255.993 442.991 PRESSAVG: 147800 87.4804 87.8333 -67.8807 76.7471 -82.6629 79.6008 -21.5235 76.8454 -18.7275 GPRESSAVG: 147800 83.718 84.1184 -72.9791 71.8833 -81.6371 80.0698 -23.8302 82.3815 -17.2992 TIMING: 147800 CPU: 466.109, 0.00308905/step Wall: 466.109, 0.00308905/step, 0.302212 hours remaining, 235.125000 MB of memory in use. ENERGY: 147800 3964.9203 20276.2343 14755.1654 243.2599 -203070.0347 3119.6877 120.5832 0.0000 52313.1526 -108277.0313 300.6444 -160590.1840 -107911.7873 298.5640 320.4282 345.9865 766406.1381 -4.6367 -5.0728 PRESSURE: 147840 31.8036 121.206 -92.2342 72.4312 -149.763 92.2693 -43.6379 51.33 -355.844 GPRESSURE: 147840 99.2354 125.981 -118.142 56.0711 -124.906 88.2037 -20.9642 132.879 -361.42 PRESSAVG: 147840 63.0868 18.4088 8.44288 -34.3698 -49.7775 59.9638 55.5972 35.0749 17.7636 GPRESSAVG: 147840 66.8271 18.8933 0.160636 -23.5877 -50.2057 64.9382 60.0255 42.2381 16.4185 TIMING: 147840 CPU: 466.233, 0.00310898/step Wall: 466.233, 0.00310898/step, 0.304127 hours remaining, 235.121094 MB of memory in use. ENERGY: 147840 4000.7442 20681.7045 14771.9344 261.8335 -203031.6650 2950.2476 122.6761 0.0000 52047.6054 -108194.9193 299.1183 -160242.5247 -107833.3073 299.3694 -157.9343 -129.0300 767306.4149 10.3576 11.0133 PRESSURE: 147880 -171.927 140.376 90.4382 92.8224 -211.559 -25.5826 73.9567 -38.9818 -179.591 GPRESSURE: 147880 -110.686 130.818 100.167 -26.0729 -219.326 -66.3611 100.016 14.9706 -139.921 PRESSAVG: 147880 27.4868 107.143 -55.5683 56.9325 -61.0021 139.795 -45.851 108.948 -27.0195 GPRESSAVG: 147880 21.2967 107.663 -49.9226 45.0147 -54.3213 140.854 -45.3672 90.6755 -27.2062 TIMING: 147880 CPU: 466.356, 0.0030684/step Wall: 466.356, 0.0030684/step, 0.300123 hours remaining, 235.121094 MB of memory in use. ENERGY: 147880 4045.0494 20626.5310 14804.3106 223.8913 -202930.7345 3063.5905 116.9459 0.0000 51933.5702 -108116.8455 298.4629 -160050.4157 -107765.9701 299.2284 -187.6922 -156.6442 767615.3418 -20.1783 -20.0769 PRESSURE: 147920 -73.3775 96.0616 19.0268 76.0088 282.529 238.503 10.0022 282.871 -125.545 GPRESSURE: 147920 60.5444 126.143 -26.0668 122.673 220.466 211.832 -58.6642 204.987 -130.717 PRESSAVG: 147920 96.9485 7.59655 58.3304 -30.342 -35.0516 58.2082 56.9105 80.092 41.6868 GPRESSAVG: 147920 98.9992 12.2795 57.115 -27.1294 -39.7457 49.8761 57.0563 90.5215 43.0281 TIMING: 147920 CPU: 466.479, 0.00307715/step Wall: 466.479, 0.00307715/step, 0.300945 hours remaining, 235.125000 MB of memory in use. ENERGY: 147920 3957.4626 20608.3803 14768.4038 253.3390 -203278.9665 3338.5578 118.5114 0.0000 51988.5073 -108245.8044 298.7787 -160234.3116 -107876.5525 299.3640 27.8687 50.0980 766654.7104 34.5279 34.0939 PRESSURE: 147960 282.387 -101.542 -47.0204 -76.4964 -192.984 -29.5285 -55.5216 71.1217 -58.0406 GPRESSURE: 147960 237.362 -226.131 -103.269 -120.447 -30.3748 -21.5328 17.6764 91.3097 -84.3646 PRESSAVG: 147960 21.834 11.8951 67.0929 17.3434 22.9256 21.629 46.0857 93.6683 -15.6052 GPRESSAVG: 147960 21.9547 6.85526 71.6891 26.7655 19.7371 19.9395 48.6098 103.339 -12.6205 TIMING: 147960 CPU: 466.603, 0.00310194/step Wall: 466.603, 0.00310193/step, 0.303335 hours remaining, 235.125000 MB of memory in use. ENERGY: 147960 3995.4188 20437.7314 14835.7077 243.6074 -203339.3598 3301.6707 120.6832 0.0000 52163.6321 -108240.9085 299.7851 -160404.5406 -107874.9292 299.1951 10.4540 40.8741 765839.1833 9.7181 9.6904 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: 148000 -258.257 26.5615 -79.6942 7.65529 -50.821 -71.0461 -44.5719 -70.5448 400.825 GPRESSURE: 148000 -90.7593 115.312 -81.1241 -52.3064 -138.069 -74.0923 29.409 6.2237 377.926 PRESSAVG: 148000 50.3727 -12.4364 50.2535 -9.77527 -41.4479 46.8081 70.8523 100.224 21.5757 GPRESSAVG: 148000 50.7363 -17.0782 50.6108 -13.1585 -40.4001 41.9211 60.5692 100.393 17.7999 TIMING: 148000 CPU: 466.878, 0.00687563/step Wall: 466.878, 0.00687563/step, 0.672284 hours remaining, 235.125000 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: 148000 3951.4416 20531.9076 14776.8266 253.9703 -202928.3356 3003.8591 116.3414 0.0000 51955.8329 -108338.1562 298.5909 -160293.9891 -107971.3396 299.1548 30.5823 49.6993 765583.0693 10.1669 9.3787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 PRESSURE: 148040 169.969 24.1401 164.843 -28.358 258.867 147.195 199.646 103.758 261.613 GPRESSURE: 148040 163.089 31.5913 151.482 -12.7642 339.536 208.474 203.197 26.2454 279.15 PRESSAVG: 148040 -19.1821 7.77797 9.52867 -29.2002 -40.7953 70.3953 36.3031 49.8805 -42.3259 GPRESSAVG: 148040 -23.0912 18.596 8.39942 -31.3334 -34.8014 79.3217 49.1368 41.9187 -40.9007 TIMING: 148040 CPU: 467.005, 0.00318041/step Wall: 467.005, 0.00318041/step, 0.310938 hours remaining, 235.121094 MB of memory in use. ENERGY: 148040 3955.7766 20544.3001 14810.8408 252.8840 -202979.6406 3056.7715 118.2770 0.0000 51889.0049 -108351.7858 298.2068 -160240.7907 -107992.9234 297.9947 230.1494 260.5915 766056.0598 -34.1011 -32.9311 PRESSURE: 148080 -278.339 82.4316 179.521 28.0653 -67.3119 -69.5753 233.523 -142.648 88.1862 GPRESSURE: 148080 -140.714 140.339 161.65 63.229 -161.014 -99.724 134.819 -151.181 122.633 PRESSAVG: 148080 -37.6091 120.665 131.458 65.7852 -0.720133 64.5652 177.182 2.85248 45.3653 GPRESSAVG: 148080 -35.1079 109.646 129.448 62.9063 -4.73152 61.9702 168.04 9.62137 45.3118 TIMING: 148080 CPU: 467.13, 0.00311259/step Wall: 467.13, 0.00311259/step, 0.304273 hours remaining, 235.121094 MB of memory in use. ENERGY: 148080 4002.1424 20476.4633 14773.4906 249.9849 -203196.0566 3209.6938 117.9167 0.0000 51922.1002 -108444.2647 298.3970 -160366.3649 -108076.2247 298.6231 -85.8216 -59.6984 766990.5279 2.3454 1.8241 PRESSURE: 148120 76.3334 106.988 -182.124 49.3937 -217.183 132.568 -129.406 48.0803 -24.0011 GPRESSURE: 148120 46.5004 235.032 -68.6338 95.2921 -33.1671 176.68 -140.843 68.3636 -108.141 PRESSAVG: 148120 36.5075 151.099 -38.4774 97.0196 -156.215 28.6031 14.3735 -64.571 11.348 GPRESSAVG: 148120 32.0855 152.23 -34.0018 110.515 -150.878 23.8565 8.4223 -68.5175 12.6138 TIMING: 148120 CPU: 467.253, 0.00308935/step Wall: 467.253, 0.00308935/step, 0.301967 hours remaining, 235.121094 MB of memory in use. ENERGY: 148120 3868.8387 20568.6704 14842.1956 240.3171 -203508.0614 3354.3039 126.8422 0.0000 52078.7367 -108428.1567 299.2972 -160506.8934 -108068.7284 298.5666 -54.9501 -31.6025 766162.5970 -36.1197 -35.3931 PRESSURE: 148160 0.235496 41.1811 -17.6563 -39.7049 7.63606 159.767 62.9688 99.0083 -3.21379 GPRESSURE: 148160 61.7578 27.9297 -40.8585 -46.311 -36.8399 150.283 3.43762 26.5691 48.9873 PRESSAVG: 148160 72.9916 146.124 -102.445 73.1565 1.38029 104.626 -27.7924 33.644 -51.3128 GPRESSAVG: 148160 72.0025 157.906 -93.9944 63.3561 5.01955 117.041 -25.2669 25.785 -55.2142 TIMING: 148160 CPU: 467.377, 0.00308756/step Wall: 467.377, 0.00308756/step, 0.301757 hours remaining, 235.121094 MB of memory in use. ENERGY: 148160 3973.1710 20527.2191 14764.2815 235.6067 -203013.0588 2937.6532 132.2361 0.0000 52041.0983 -108401.7929 299.0809 -160442.8912 -108041.9081 298.9799 1.5526 24.6350 766345.4281 7.6864 7.2693 PRESSURE: 148200 -113.302 103.942 -327.721 33.6805 -214.07 168.819 -239.001 137.838 -81.5982 GPRESSURE: 148200 -100.481 42.8525 -302.434 86.0169 -139.202 149.196 -245.114 203.506 -91.4818 PRESSAVG: 148200 -0.23833 89.1151 -190.903 8.65381 -69.4411 131.306 -113.624 89.7257 -32.9535 GPRESSAVG: 148200 2.90277 73.2098 -193.51 12.4342 -74.6095 121.764 -104.345 98.013 -28.1874 TIMING: 148200 CPU: 467.5, 0.00308814/step Wall: 467.5, 0.00308814/step, 0.30178 hours remaining, 235.121094 MB of memory in use. ENERGY: 148200 3984.1087 20377.3214 14814.4659 241.8515 -202671.8304 2772.9604 121.0243 0.0000 51883.1925 -108476.9056 298.1734 -160360.0981 -108105.0745 297.8873 -136.3233 -110.3884 766112.0807 -34.2110 -33.2981 PRESSURE: 148240 161.141 -70.2231 -42.7082 -107.037 -224.798 95.4535 -47.5577 101.999 -90.9566 GPRESSURE: 148240 224.498 -182.912 -43.5641 13.1335 -195.698 45.7724 -50.4402 88.1952 -100.658 PRESSAVG: 148240 -38.3144 106.635 -56.0031 54.9447 97.1904 64.0075 -10.3738 33.6103 -10.0932 GPRESSAVG: 148240 -33.6411 105.613 -54.5875 59.5903 96.2155 68.4887 -16.0909 32.3892 -16.5645 TIMING: 148240 CPU: 467.624, 0.00310099/step Wall: 467.624, 0.00310099/step, 0.303001 hours remaining, 235.121094 MB of memory in use. ENERGY: 148240 4031.0100 20409.3381 14791.7595 238.9146 -202804.6160 2992.3610 113.7925 0.0000 51754.8287 -108472.6115 297.4357 -160227.4402 -108117.4873 298.2239 -51.5381 -23.9522 765790.8175 16.2609 15.3366 PRESSURE: 148280 47.2218 96.3426 54.9996 52.0999 -22.6674 -213.829 -27.4095 -125.329 -206.301 GPRESSURE: 148280 185.469 109.799 28.7107 104.023 -47.4825 -179.953 -74.2535 -118.964 -256.287 PRESSAVG: 148280 191.366 77.0536 -10.0224 42.5103 -232.641 -10.3346 -49.177 50.4163 -100.34 GPRESSAVG: 148280 190.073 75.6393 -20.4608 40.6287 -237.347 -8.43661 -43.8314 50.1418 -92.6278 TIMING: 148280 CPU: 467.747, 0.00306808/step Wall: 467.747, 0.00306808/step, 0.299751 hours remaining, 235.121094 MB of memory in use. ENERGY: 148280 4028.8016 20442.0556 14825.2852 243.4789 -203158.0624 3012.8629 115.6628 0.0000 51943.1186 -108546.7969 298.5178 -160489.9154 -108180.4288 298.1914 -60.5822 -39.4337 765913.8592 -47.2051 -46.6340 LDB: ============= START OF LOAD BALANCING ============== 480.942 LDB: ============== END OF LOAD BALANCING =============== 480.943 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 480.944 PRESSURE: 148320 -17.1651 -77.4795 -62.2805 -130.856 171.691 96.8168 -143.91 169.496 30.2424 GPRESSURE: 148320 -87.1192 -69.8786 -99.9658 -59.3978 220.604 52.746 -107.556 37.4802 138.34 PRESSAVG: 148320 -7.78408 -28.4147 84.8011 -80.2531 13.3069 -8.64134 -5.91645 71.3448 -0.968827 GPRESSAVG: 148320 -13.6604 -15.6314 90.2311 -85.5369 21.6714 -13.3163 -14.9101 73.288 -4.60813 TIMING: 148320 CPU: 467.872, 0.00313108/step Wall: 467.872, 0.00313108/step, 0.305872 hours remaining, 237.949219 MB of memory in use. ENERGY: 148320 4043.7878 20579.7794 14774.1001 239.1291 -203241.4081 3093.6236 110.0721 0.0000 51844.2798 -108556.6362 297.9498 -160400.9160 -108191.6586 298.2180 61.5895 90.6083 766461.1926 1.5180 1.1343 PRESSURE: 148360 -233.739 20.7473 476.484 -26.2546 97.6677 -84.5229 427.991 -49.5327 258.494 GPRESSURE: 148360 -187.537 10.0223 485.738 13.4744 126.077 -62.9807 258.301 -11.7427 258.108 PRESSAVG: 148360 -25.0262 126.059 54.9631 75.5496 12.2347 -26.047 -13.7487 27.753 32.7027 GPRESSAVG: 148360 -16.1406 121.981 52.1755 79.866 1.81445 -21.8809 -14.1862 23.9644 33.8076 TIMING: 148360 CPU: 467.997, 0.00310244/step Wall: 467.997, 0.00310244/step, 0.303039 hours remaining, 238.152344 MB of memory in use. ENERGY: 148360 3988.6795 20426.3788 14797.2934 268.9177 -203152.3278 2991.6916 110.5017 0.0000 52026.4480 -108542.4172 298.9967 -160568.8652 -108191.2042 298.8579 40.8075 65.5495 765695.7203 6.6371 6.4938 LDB: ============= START OF LOAD BALANCING ============== 481.252 LDB: Largest compute 6987 load 0.029883 is 15.3% of average load 0.195509 LDB: Average compute 0.004393 is 2.2% of average load 0.195509 LDB: TIME 481.256 LOAD: AVG 0.195509 MAX 0.215239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.152 MB LDB: TIME 481.256 LOAD: AVG 0.195509 MAX 0.215239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.246 MB LDB: TIME 481.256 LOAD: AVG 0.195509 MAX 0.215239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.246 MB LDB: ============== END OF LOAD BALANCING =============== 481.258 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 481.263 PRESSURE: 148400 22.1952 229.695 30.6376 156.083 122.702 33.2247 -16.1539 74.3114 187.444 GPRESSURE: 148400 91.684 183.769 23.1342 172.919 199.62 72.5042 113.606 144.069 132.559 PRESSAVG: 148400 17.1304 99.1787 68.0398 36.9325 43.4822 14.8584 29.7766 58.8681 -70.235 GPRESSAVG: 148400 8.52076 104.691 60.9916 35.3696 55.9722 7.57155 37.4385 65.6907 -75.6588 TIMING: 148400 CPU: 468.13, 0.00334174/step Wall: 468.13, 0.00334174/step, 0.326377 hours remaining, 235.992188 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: 148400 3978.3527 20375.4879 14843.2728 233.7404 -203346.1055 3099.9448 115.4740 0.0000 52137.5794 -108562.2534 299.6354 -160699.8329 -108196.5192 298.9260 110.7806 141.2875 764687.7067 -3.2075 -3.7219 PRESSURE: 148440 94.7897 -21.3668 136.713 -108.452 91.273 -28.9051 92.3366 -53.7353 193.471 GPRESSURE: 148440 170.357 16.2921 220.955 -113.558 112.553 -18.9376 26.8988 47.6624 165.794 PRESSAVG: 148440 -133.513 63.5206 130.043 -14.1428 105.427 43.562 81.4814 44.3805 35.5191 GPRESSAVG: 148440 -124.012 45.6689 138.12 -4.72255 90.3635 52.9107 77.2715 40.1729 40.9889 TIMING: 148440 CPU: 468.254, 0.0030856/step Wall: 468.254, 0.00308559/step, 0.301325 hours remaining, 236.187500 MB of memory in use. ENERGY: 148440 3994.7923 20383.7069 14836.1148 237.8387 -203607.3994 3299.2122 119.1352 0.0000 52161.0110 -108575.5883 299.7700 -160736.5993 -108222.4244 298.7963 126.5114 149.5680 765455.8058 2.4777 2.4467 PRESSURE: 148480 9.13474 49.2135 128.276 -20.756 63.1465 115.234 30.5487 35.746 100.545 GPRESSURE: 148480 94.9169 102.663 200.404 -86.9232 41.51 70.2612 55.6436 120.384 109.929 PRESSAVG: 148480 29.2775 8.91455 113.019 -69.2337 4.61443 60.4302 42.6779 8.65303 48.9779 GPRESSAVG: 148480 25.7984 19.4207 116.266 -83.183 13.3948 59.1727 27.9963 9.85728 42.5277 TIMING: 148480 CPU: 468.376, 0.0030696/step Wall: 468.376, 0.0030696/step, 0.299729 hours remaining, 236.187500 MB of memory in use. ENERGY: 148480 3983.7520 20476.2640 14820.7405 249.9060 -203274.6639 2959.3327 121.2682 0.0000 52094.6547 -108568.7458 299.3887 -160663.4006 -108205.0143 299.1745 57.6086 82.1185 765449.7836 27.6233 27.2403 PRESSURE: 148520 105.501 -80.2832 -28.0506 -152.1 284.004 136.483 -24.2553 17.4491 -53.4577 GPRESSURE: 148520 157.568 -4.77092 2.2966 -120.389 243.731 90.574 -107.531 -54.7685 9.18974 PRESSAVG: 148520 -10.5946 11.4776 -52.0597 -58.9514 -86.6098 11.1356 -99.7064 -95.1166 -41.6262 GPRESSAVG: 148520 -9.0748 4.20831 -49.2871 -37.6123 -94.1239 11.3026 -90.2509 -91.0599 -35.2509 TIMING: 148520 CPU: 468.499, 0.00305836/step Wall: 468.499, 0.00305836/step, 0.298598 hours remaining, 236.390625 MB of memory in use. ENERGY: 148520 3996.6475 20560.8320 14849.1595 221.2382 -203322.0551 3083.2133 125.0483 0.0000 51943.0543 -108542.8619 298.5174 -160485.9163 -108181.6359 299.0105 112.0160 136.8293 765934.0070 -46.2769 -46.1499 PRESSURE: 148560 -74.1912 31.883 6.12566 4.10597 34.2503 -82.1985 0.203254 -211.363 -180.943 GPRESSURE: 148560 -78.6377 82.009 -24.6291 60.9104 82.9861 -112.273 -8.65495 -185.534 -149.288 PRESSAVG: 148560 -38.5908 109.328 -60.7683 50.8769 7.81731 89.0994 -47.7884 -17.2496 5.73642 GPRESSAVG: 148560 -42.9458 120.61 -71.5522 35.6539 16.1405 96.052 -44.4768 -24.7719 -0.280535 TIMING: 148560 CPU: 468.622, 0.00307177/step Wall: 468.622, 0.00307177/step, 0.299873 hours remaining, 236.390625 MB of memory in use. ENERGY: 148560 4015.3392 20317.3767 14848.7053 246.8717 -203144.0238 2950.4309 124.1048 0.0000 52039.2020 -108601.9931 299.0700 -160641.1952 -108230.8721 298.7439 -73.6280 -48.3133 765938.8878 -8.3457 -9.0286 PRESSURE: 148600 74.7852 77.4061 -43.4739 93.9762 -86.1537 55.5316 -47.9467 -110.167 354.832 GPRESSURE: 148600 79.5133 107.642 -58.5017 -0.669773 -77.8673 26.8058 -204.547 -234.818 417.768 PRESSAVG: 148600 11.7205 45.6982 42.6524 44.9548 20.2155 19.8972 39.1005 -137.884 -5.99506 GPRESSAVG: 148600 14.8848 38.2832 47.5463 51.511 8.4986 11.4305 27.1688 -137.265 2.31654 TIMING: 148600 CPU: 468.745, 0.00307523/step Wall: 468.745, 0.00307523/step, 0.300177 hours remaining, 236.390625 MB of memory in use. ENERGY: 148600 3933.7911 20498.0609 14775.2241 245.0002 -203248.2032 2996.0174 131.3808 0.0000 51967.3436 -108701.3851 298.6570 -160668.7287 -108332.6922 298.8296 114.4878 139.8047 764923.3301 8.6470 8.5666 PRESSURE: 148640 -166.052 -65.8487 222.426 -96.2696 -89.4844 338.173 226.193 264.874 -344.521 GPRESSURE: 148640 -141.684 -0.272828 273.698 -112.285 -53.1044 270.973 145.735 198.99 -311.206 PRESSAVG: 148640 6.79835 -9.38365 74.5534 -8.2548 -102.783 90.4878 69.9403 -20.2141 8.86598 GPRESSAVG: 148640 6.53168 -3.33997 70.8306 -22.8973 -95.7879 94.6064 73.231 -19.5437 4.02963 TIMING: 148640 CPU: 468.868, 0.00307752/step Wall: 468.868, 0.00307752/step, 0.300366 hours remaining, 236.390625 MB of memory in use. ENERGY: 148640 3956.3456 20487.8503 14880.2197 252.4086 -203301.7030 2898.5436 124.5710 0.0000 51980.0809 -108721.6834 298.7302 -160701.7643 -108364.2881 298.3659 -200.0189 -168.6649 764663.6128 -29.0395 -28.4089 PRESSURE: 148680 52.9229 -58.6173 -261.78 -134.162 -29.4466 121.402 -175.775 131.035 -2.11415 GPRESSURE: 148680 129.424 -28.4136 -257.365 -87.8495 -29.547 57.2436 -27.5351 303.944 -4.12822 PRESSAVG: 148680 183.036 30.4302 -6.40415 -26.1868 -119.097 79.358 42.3769 52.7765 -43.4916 GPRESSAVG: 148680 185.162 34.4193 -9.55715 -19.0454 -120.939 70.3779 57.9905 50.2922 -45.4717 TIMING: 148680 CPU: 468.991, 0.00309102/step Wall: 468.991, 0.00309102/step, 0.301649 hours remaining, 236.390625 MB of memory in use. ENERGY: 148680 3923.0641 20440.5646 14792.7189 249.7904 -203209.5520 3118.1316 121.9490 0.0000 51866.9954 -108696.3379 298.0803 -160563.3333 -108341.4795 298.5439 7.1207 31.9162 764456.0609 6.8156 6.2504 PRESSURE: 148720 -236.806 -42.8313 -311.024 -132.226 -91.5386 43.2909 -266.545 181.679 -207.347 GPRESSURE: 148720 -112.319 -156.177 -280.905 -17.097 -157.438 96.0654 -194.364 169.602 -172.067 PRESSAVG: 148720 62.8835 35.56 -144.803 -51.5977 -80.5274 15.9072 -81.2062 90.2351 68.2675 GPRESSAVG: 148720 64.916 23.3158 -137.038 -46.8033 -85.0734 22.5806 -89.6126 90.9504 70.657 TIMING: 148720 CPU: 469.115, 0.00308061/step Wall: 469.115, 0.00308061/step, 0.300599 hours remaining, 236.390625 MB of memory in use. ENERGY: 148720 4025.8295 20408.8203 14786.8825 240.8412 -202493.4224 2635.6228 124.4034 0.0000 51696.4495 -108574.5730 297.1002 -160271.0225 -108212.9057 297.9974 -178.5639 -147.2748 765671.8954 16.8745 16.8332 PRESSURE: 148760 130.484 -60.43 207.457 -114.2 119.511 -189.462 229.842 -54.3273 -19.0791 GPRESSURE: 148760 87.5461 -60.196 168.295 -189.743 156.273 -235.177 170.112 -1.78136 58.96 PRESSAVG: 148760 119.27 21.4662 16.893 -48.6919 -108.573 -73.1205 52.6496 73.286 -17.8936 GPRESSAVG: 148760 112.93 31.6973 16.865 -53.8539 -95.3931 -74.2689 47.1205 81.9214 -23.7527 TIMING: 148760 CPU: 469.238, 0.00308313/step Wall: 469.238, 0.00308313/step, 0.300811 hours remaining, 236.390625 MB of memory in use. ENERGY: 148760 3954.7851 20383.5373 14833.8367 236.9663 -202865.6572 2836.5324 117.0082 0.0000 51925.1543 -108577.8368 298.4146 -160502.9912 -108212.3430 297.9842 76.9719 100.9265 765604.8164 -2.3990 -2.0720 PRESSURE: 148800 307.903 45.0873 170.691 35.9828 166.003 -247.638 174.437 -140.61 224.974 GPRESSURE: 148800 368.676 46.9559 258.584 -107.105 176.551 -222.786 130.424 -79.5415 236.217 PRESSAVG: 148800 -5.96731 -1.7524 102.2 -39.3005 17.1819 -29.3594 118.238 90.3664 38.3776 GPRESSAVG: 148800 -3.41686 -1.8444 90.3507 -46.9223 9.83579 -30.4635 125.002 74.5609 43.4541 TIMING: 148800 CPU: 469.361, 0.00308072/step Wall: 469.361, 0.00308071/step, 0.300541 hours remaining, 236.390625 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: 148800 3908.5924 20239.2489 14836.2162 256.4346 -203005.5210 3069.1739 116.9018 0.0000 51987.0927 -108591.8606 298.7705 -160578.9533 -108219.1369 298.2581 232.9600 260.4814 765137.5090 16.5307 16.6243 PRESSURE: 148840 -130.731 -37.0379 59.8659 -31.7921 181.706 -24.5015 35.9464 13.1812 1.80515 GPRESSURE: 148840 -63.4384 22.028 34.9715 84.3307 197.168 -20.8687 116.134 2.98622 0.400331 PRESSAVG: 148840 -111.428 34.1105 30.4745 31.0615 63.2245 -49.7857 15.8198 15.5573 -4.11112 GPRESSAVG: 148840 -110.405 40.4359 38.7363 33.5174 62.8045 -44.8408 17.2501 14.876 -3.92088 TIMING: 148840 CPU: 469.485, 0.00310112/step Wall: 469.485, 0.00310113/step, 0.302498 hours remaining, 236.390625 MB of memory in use. ENERGY: 148840 3962.8295 20354.9371 14791.7397 249.1494 -202792.4842 2937.5899 121.6249 0.0000 51753.9722 -108620.6415 297.4308 -160374.6137 -108252.3551 297.2946 17.5934 44.7101 766514.7445 -17.4381 -17.1739 PRESSURE: 148880 -186.245 -172.383 111.167 -164.624 177.927 -55.1828 88.2193 -22.6211 -355.777 GPRESSURE: 148880 -91.0839 -186.294 188.833 -215.188 138.029 -20.7117 58.4205 -82.2174 -333.117 PRESSAVG: 148880 41.8999 -128.222 121.073 -114.179 34.5859 -139.274 94.435 -95.93 -59.8898 GPRESSAVG: 148880 43.3073 -133.276 120.663 -103.722 32.2324 -137.765 87.4484 -82.9964 -58.778 TIMING: 148880 CPU: 469.607, 0.00305339/step Wall: 469.607, 0.00305339/step, 0.297808 hours remaining, 236.390625 MB of memory in use. ENERGY: 148880 4046.7930 20162.9010 14808.7687 237.7801 -203264.0300 3230.8246 119.3743 0.0000 52080.2873 -108577.3010 299.3061 -160657.5883 -108209.4486 298.2626 -121.3652 -95.3907 765600.6606 5.5320 5.5873 PRESSURE: 148920 13.0266 -81.2505 -230.937 -72.9893 -206.906 -50.5567 -176.986 -53.5149 -247.368 GPRESSURE: 148920 38.8631 32.128 -153.925 -97.7198 -191.528 -118.619 -218.696 -8.6233 -207.531 PRESSAVG: 148920 2.30207 8.51446 -89.6374 13.9979 25.3963 61.9423 -72.311 67.6147 43.666 GPRESSAVG: 148920 1.26258 4.67675 -90.5713 3.77876 24.2398 55.7317 -65.9263 55.3874 46.7222 TIMING: 148920 CPU: 469.729, 0.00305412/step Wall: 469.729, 0.00305412/step, 0.297845 hours remaining, 236.390625 MB of memory in use. ENERGY: 148920 3978.2600 20433.4931 14826.8768 235.9782 -203475.0997 3136.3118 123.5813 0.0000 52132.5571 -108608.0416 299.6065 -160740.5986 -108252.2890 298.4806 -147.0824 -120.0653 764902.1990 23.7881 24.0749 PRESSURE: 148960 -236.564 206.749 113.668 228.07 -469.871 11.0056 138.409 -17.5258 -420.599 GPRESSURE: 148960 -178.898 127.882 165.635 210.016 -451.515 35.2504 160.127 -71.1324 -407.69 PRESSAVG: 148960 25.5214 37.8775 -25.5002 53.4319 -113.151 -25.9421 3.9873 -37.8981 -17.9938 GPRESSAVG: 148960 18.0867 32.591 -24.7677 61.9448 -103.412 -23.2436 3.76373 -31.4905 -20.9511 TIMING: 148960 CPU: 469.853, 0.00308268/step Wall: 469.853, 0.00308268/step, 0.300595 hours remaining, 236.390625 MB of memory in use. ENERGY: 148960 4034.1480 20287.6911 14824.3698 252.9625 -202696.0854 2728.3950 125.6960 0.0000 51824.6242 -108618.1988 297.8368 -160442.8230 -108260.6929 298.2833 -375.6781 -346.0344 765329.1647 -35.2076 -35.4254 PRESSURE: 149000 -21.3321 111.565 -99.9532 113.331 -59.0279 116.387 -80.6359 52.5526 -631.065 GPRESSURE: 149000 -40.9882 155.057 -83.5831 3.13105 -7.23311 200.342 -163.07 109.391 -589.846 PRESSAVG: 149000 36.877 12.0018 45.6222 23.0515 59.6178 70.7638 65.6441 26.6271 8.58637 GPRESSAVG: 149000 42.7549 6.83161 44.9599 27.0412 53.399 74.9077 61.253 30.0992 8.79466 TIMING: 149000 CPU: 469.979, 0.00314523/step Wall: 469.979, 0.00314523/step, 0.30666 hours remaining, 236.390625 MB of memory in use. ENERGY: 149000 3918.7966 20518.9795 14838.0172 274.1189 -202864.6035 2746.5342 121.5903 0.0000 51772.0469 -108674.5198 297.5347 -160446.5667 -108309.7978 298.0044 -237.1417 -212.6891 764239.9522 35.0271 34.9829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 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: 149040 36.4081 -45.9524 229.203 -45.2546 133.473 95.4093 249.38 17.1662 261.955 GPRESSURE: 149040 85.3115 25.2082 239.37 70.2251 134.239 70.3649 292.115 -32.4775 274.822 PRESSAVG: 149040 27.528 -12.7965 33.5929 -16.2695 -44.188 108.662 67.2585 26.4833 46.5267 GPRESSAVG: 149040 28.8132 0.434654 28.4142 -20.5982 -44.8498 102.452 79.8561 19.6248 46.4273 TIMING: 149040 CPU: 470.148, 0.0042418/step Wall: 470.148, 0.00424179/step, 0.413527 hours remaining, 236.515625 MB of memory in use. ENERGY: 149040 3917.4092 20514.4844 14852.5030 256.7630 -203286.7160 2977.3182 130.9085 0.0000 51846.1208 -108791.2088 297.9604 -160637.3296 -108418.1645 297.9646 143.9455 164.7910 763854.9018 9.9556 10.1302 PRESSURE: 149080 121.714 129.839 -224.02 140.215 27.9458 99.208 -235.228 32.8927 303.167 GPRESSURE: 149080 138.748 88.7239 -199.106 69.762 40.7437 176.795 -96.8802 34.7584 357.023 PRESSAVG: 149080 58.7787 20.2708 89.2414 23.2104 -78.6976 116.038 86.4922 50.9564 70.2586 GPRESSAVG: 149080 58.747 16.4215 99.3403 18.4027 -75.5942 116.38 76.9854 56.671 68.1759 TIMING: 149080 CPU: 470.27, 0.00304964/step Wall: 470.27, 0.00304965/step, 0.297273 hours remaining, 236.515625 MB of memory in use. ENERGY: 149080 3999.5595 20412.5006 14783.7612 258.1231 -203354.4594 3103.8648 112.2213 0.0000 51835.3399 -108849.0889 297.8984 -160684.4289 -108483.6045 297.4565 150.9421 178.8383 764401.6056 16.7799 17.1095 PRESSURE: 149120 220.878 -224.098 20.6741 -112.568 -87.4051 3.12145 32.4246 -60.4488 43.8482 GPRESSURE: 149120 258.705 -221.459 -2.90154 -29.6512 -15.3088 -15.0744 -0.81717 -30.0625 12.9739 PRESSAVG: 149120 63.1807 -19.8404 3.63515 37.9614 4.90412 -54.9084 2.40748 -117.269 -79.3127 GPRESSAVG: 149120 61.0164 -22.5004 3.82981 46.5286 7.19251 -61.5453 -1.00757 -113.625 -79.5675 TIMING: 149120 CPU: 470.393, 0.00306847/step Wall: 470.393, 0.00306847/step, 0.299073 hours remaining, 236.515625 MB of memory in use. ENERGY: 149120 4003.3984 20352.6233 14796.8596 239.2197 -203367.7003 3188.9687 110.3031 0.0000 51960.0974 -108716.2300 298.6154 -160676.3275 -108349.2553 297.6683 59.1071 85.4567 765041.7788 -3.7426 -3.7862 PRESSURE: 149160 -135.478 -46.0725 194.956 86.0869 251.646 -55.7118 183.561 -147.547 211.407 GPRESSURE: 149160 -92.2709 -52.3831 191.644 -3.74769 186.033 -20.5455 145.318 -214.917 328.842 PRESSAVG: 149160 61.9551 -158.793 -112.495 -26.931 -116.444 -5.21772 -107.311 -88.0578 35.8698 GPRESSAVG: 149160 69.9238 -168.116 -122.159 -30.6019 -121.854 -0.440955 -89.0748 -89.0102 33.3216 TIMING: 149160 CPU: 470.515, 0.00305616/step Wall: 470.515, 0.00305616/step, 0.297839 hours remaining, 236.515625 MB of memory in use. ENERGY: 149160 4033.9564 20535.6896 14761.9425 264.0553 -203441.5142 3451.5125 120.6824 0.0000 51551.1257 -108722.5498 296.2650 -160273.6754 -108363.9119 297.7255 109.1918 140.8680 765114.8103 -6.2065 -6.2029 PRESSURE: 149200 -27.9317 -123.323 -202.443 -56.8035 -89.3029 29.1299 -237.772 4.30674 43.5329 GPRESSURE: 149200 -35.3469 -124.325 -116.353 26.5396 6.44585 -23.9131 65.1468 -33.976 34.815 PRESSAVG: 149200 -29.7227 -119.127 82.0801 -19.5392 115.314 86.0858 52.1243 25.2716 -2.86032 GPRESSAVG: 149200 -39.3127 -107.585 86.0134 -19.2928 123.178 87.7287 38.5655 18.7418 0.59087 TIMING: 149200 CPU: 470.638, 0.0030634/step Wall: 470.638, 0.0030634/step, 0.298511 hours remaining, 236.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 149200 3983.5463 20454.6948 14868.6618 254.7201 -203274.3262 3137.1006 120.5813 0.0000 51727.4397 -108727.5817 297.2783 -160455.0214 -108375.4898 298.1990 -24.5672 1.9713 765009.8062 27.5770 28.1520 PRESSURE: 149240 -56.5919 -176.682 119.298 -185.721 185.355 -86.6612 89.1475 -64.4276 261.9 GPRESSURE: 149240 31.4195 -237.759 163.584 -37.9865 206.689 -88.7456 -26.0061 -66.0273 227.281 PRESSAVG: 149240 6.4738 -16.2015 36.7459 18.844 -5.19548 -94.0719 -2.38111 -95.8522 8.12664 GPRESSAVG: 149240 16.7376 -19.6388 36.3771 23.5475 -14.9421 -95.7813 -10.2515 -85.7586 8.93578 TIMING: 149240 CPU: 470.76, 0.00306531/step Wall: 470.76, 0.00306531/step, 0.298663 hours remaining, 236.515625 MB of memory in use. ENERGY: 149240 3928.8436 20348.3025 14786.0052 247.7960 -203234.8349 3357.2712 116.0525 0.0000 51842.5374 -108608.0266 297.9398 -160450.5640 -108255.0023 298.0623 130.2212 155.1297 765210.6282 3.1350 3.5771 PRESSURE: 149280 -89.5198 199.195 2.62518 126.084 327.137 -199.688 -56.8727 -127.359 -14.3266 GPRESSURE: 149280 0.425958 191.417 92.2173 135.892 311.954 -225.194 -176.93 -87.5335 -5.48858 PRESSAVG: 149280 -118.009 75.8885 2.88892 28.4502 96.1248 -130.371 -22.45 -84.6003 46.9593 GPRESSAVG: 149280 -126.869 80.6973 -0.101429 28.6612 106.263 -127.547 -14.5052 -94.695 45.656 TIMING: 149280 CPU: 470.883, 0.00306526/step Wall: 470.883, 0.00306527/step, 0.298625 hours remaining, 236.515625 MB of memory in use. ENERGY: 149280 3909.9183 20424.8295 14829.2774 252.2748 -203039.6956 2962.8583 111.9656 0.0000 51835.6269 -108712.9449 297.9001 -160548.5718 -108345.7282 297.6059 74.4301 102.2973 766125.3280 8.3585 8.3500 PRESSURE: 149320 133.733 52.7641 67.2358 -36.3337 72.3659 -96.5496 -62.8336 -44.3555 -156.827 GPRESSURE: 149320 73.291 74.3997 149.187 -2.09164 171.609 -9.0462 -25.0487 -39.8569 -137.042 PRESSAVG: 149320 -44.1928 97.081 97.4845 16.7309 -19.7672 -101.835 0.263595 -34.938 -46.3475 GPRESSAVG: 149320 -41.3592 99.589 105.604 0.27492 -26.6034 -99.7157 6.2889 -33.1872 -41.5293 TIMING: 149320 CPU: 471.007, 0.00308937/step Wall: 471.007, 0.00308937/step, 0.300939 hours remaining, 236.515625 MB of memory in use. ENERGY: 149320 4034.3034 20561.1977 14850.3383 250.6327 -203815.0001 3380.2826 116.7324 0.0000 51843.3146 -108778.1983 297.9442 -160621.5129 -108421.9028 298.0878 16.4237 35.9529 764479.7833 -36.7692 -36.4973 PRESSURE: 149360 177.701 192.207 -99.2463 79.8161 -79.6451 76.0086 -172.023 90.8237 -57.2447 GPRESSURE: 149360 208.269 193.829 -23.6465 36.6017 -62.2119 102.765 -176.274 -5.31793 -23.6194 PRESSAVG: 149360 -28.4165 127.086 85.258 27.9859 -113.345 -15.4401 -26.1252 2.20432 69.5742 GPRESSAVG: 149360 -24.8185 132.119 83.964 33.8004 -111.086 -19.2923 -35.1546 8.8241 63.9549 TIMING: 149360 CPU: 471.131, 0.00311326/step Wall: 471.131, 0.00311326/step, 0.303232 hours remaining, 236.515625 MB of memory in use. ENERGY: 149360 4016.7798 20330.0328 14800.3587 245.5201 -203695.6212 3646.2876 111.8217 0.0000 51748.6581 -108796.1622 297.4002 -160544.8203 -108444.8253 297.9384 13.6037 40.8124 765221.8234 -24.0625 -23.9831 PRESSURE: 149400 -503.727 0.643616 -104.206 -65.1361 -38.4492 -29.6176 -80.6107 -110.683 -99.5566 GPRESSURE: 149400 -338.498 -75.1668 -104.426 -3.07829 -100.999 -22.6276 -79.48 -95.3093 -115.869 PRESSAVG: 149400 93.2452 90.5015 -41.9634 -11.0149 -3.57551 -26.2643 -62.2679 -48.0016 11.9023 GPRESSAVG: 149400 95.9897 71.3798 -47.9153 2.74081 -11.2508 -24.6533 -59.6862 -50.3746 18.3631 TIMING: 149400 CPU: 471.255, 0.00308894/step Wall: 471.255, 0.00308894/step, 0.300829 hours remaining, 236.515625 MB of memory in use. ENERGY: 149400 3882.0057 20485.8727 14725.3848 247.5515 -202954.5663 2827.3581 111.0004 0.0000 51794.1087 -108881.2844 297.6615 -160675.3931 -108515.5178 297.5472 -213.9110 -185.1218 767242.6745 33.8573 34.3673 PRESSURE: 149440 218.538 -20.2661 -221.724 8.32119 -205.747 -234.263 -134.589 -333.843 199.014 GPRESSURE: 149440 214.764 -13.1506 -186.885 89.9189 -65.6023 -227.083 -47.4925 -385.617 149.044 PRESSAVG: 149440 54.2731 65.5863 -165.848 51.6606 7.39671 82.0113 -102.097 -17.1724 95.2034 GPRESSAVG: 149440 50.0967 70.5286 -162.25 54.7747 22.4052 81.0083 -95.4292 -13.1086 82.5196 TIMING: 149440 CPU: 471.378, 0.00308294/step Wall: 471.378, 0.00308294/step, 0.30021 hours remaining, 236.730469 MB of memory in use. ENERGY: 149440 3964.8836 20141.2685 14780.0323 260.2682 -203076.6096 3144.1784 118.8889 0.0000 51859.7662 -108807.3237 298.0388 -160667.0898 -108438.1593 297.2246 70.6015 99.4019 765864.0424 52.2911 51.6738 PRESSURE: 149480 101.501 -61.1769 -369.692 -19.7431 29.9279 163.144 -258.957 83.1259 242.522 GPRESSURE: 149480 137.889 -65.0091 -234.141 -157.23 38.9006 186.225 -410.274 -18.5866 267.872 PRESSAVG: 149480 -26.7188 91.9177 -66.2066 130.029 40.2891 59.6311 36.5122 -26.1474 -36.649 GPRESSAVG: 149480 -25.0672 97.0844 -63.3873 116.795 27.856 65.3621 29.7975 -27.3911 -27.2425 TIMING: 149480 CPU: 471.501, 0.00307821/step Wall: 471.501, 0.0030782/step, 0.299715 hours remaining, 236.730469 MB of memory in use. ENERGY: 149480 3961.5821 20364.1730 14865.7900 257.7063 -203621.2088 3306.9299 121.8961 0.0000 52070.3856 -108672.7458 299.2492 -160743.1314 -108305.8915 298.1652 124.6503 148.2205 765305.4915 -7.6929 -8.1512 PRESSURE: 149520 23.8221 -103.668 -275.553 -40.4206 16.0597 -253.884 -191.387 -252.987 -254.985 GPRESSURE: 149520 84.8748 -3.39773 -263.093 -79.0008 -26.1068 -310.23 -117.991 -136.13 -220.282 PRESSAVG: 149520 51.3252 -27.3806 -147.151 31.1894 -80.8505 -26.7828 -48.953 -76.8219 -26.0233 GPRESSAVG: 149520 50.9434 -15.714 -145.911 33.5927 -79.3549 -30.0459 -46.023 -73.193 -27.5385 TIMING: 149520 CPU: 471.624, 0.0030684/step Wall: 471.624, 0.00306841/step, 0.298726 hours remaining, 236.730469 MB of memory in use. ENERGY: 149520 4011.7082 20451.9205 14808.6843 240.8859 -203144.8520 2973.2473 125.3928 0.0000 51886.1537 -108646.8593 298.1904 -160533.0130 -108287.7371 298.7575 -71.7012 -53.8382 765469.6106 -18.5162 -18.6500 PRESSURE: 149560 -8.40115 -10.6218 -147.176 58.8493 -302.823 21.4459 -100.905 63.6801 -91.0222 GPRESSURE: 149560 -27.963 -99.1212 -93.2583 21.3543 -149.2 55.451 33.4989 90.4723 -145.395 PRESSAVG: 149560 10.1724 -124.761 -91.1058 -58.7272 -3.15958 -58.7393 -39.0571 -30.273 18.8138 GPRESSAVG: 149560 5.19558 -139.713 -96.1183 -59.824 2.01644 -60.8749 -37.0639 -37.5415 20.5071 TIMING: 149560 CPU: 471.748, 0.00310541/step Wall: 471.748, 0.00310541/step, 0.302294 hours remaining, 236.730469 MB of memory in use. ENERGY: 149560 3945.2959 20407.3252 14875.7594 257.9548 -202981.2584 2973.4774 124.4734 0.0000 51697.0286 -108699.9438 297.1035 -160396.9723 -108344.5235 297.8659 -134.0822 -107.5194 765717.4370 8.6088 9.2397 PRESSURE: 149600 -489.665 -249.522 -42.8008 -184.597 -130.226 -70.8698 -46.0079 -7.2818 210.802 GPRESSURE: 149600 -350.997 -239.255 -47.4029 -141.203 -150.301 -65.062 47.8058 -97.9012 166.899 PRESSAVG: 149600 -105.107 -72.6268 -1.0485 -14.2859 162.77 -70.9984 28.7129 -20.3592 27.6535 GPRESSAVG: 149600 -99.6488 -68.7272 -2.08151 -15.4862 156.273 -66.1244 26.366 -20.4077 28.4734 TIMING: 149600 CPU: 471.871, 0.00307917/step Wall: 471.871, 0.00307917/step, 0.299706 hours remaining, 236.730469 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: 149600 4055.7578 20326.5926 14797.3249 250.2054 -203116.1520 2920.7487 120.0962 0.0000 51916.8221 -108728.6043 298.3667 -160645.4265 -108372.0491 298.2085 -136.3632 -111.4663 765811.0978 28.4388 28.3659 PRESSURE: 149640 -207.385 -97.1785 87.54 -90.3881 -291.65 -52.8901 99.8937 83.2343 19.9593 GPRESSURE: 149640 -213.397 -87.2053 -55.0023 -95.1112 -262.652 -95.0294 70.519 37.1178 86.7507 PRESSAVG: 149640 -7.66909 -107.15 -91.4673 -67.1285 -46.7257 -103.428 -104.223 -2.61489 3.24201 GPRESSAVG: 149640 -16.3059 -105.577 -91.9507 -66.1291 -44.3826 -116.664 -92.4409 7.7671 8.42349 TIMING: 149640 CPU: 471.994, 0.00308021/step Wall: 471.994, 0.00308021/step, 0.299773 hours remaining, 236.730469 MB of memory in use. ENERGY: 149640 3952.6732 20316.8120 14858.3607 240.9667 -203267.8955 3103.1545 118.9141 0.0000 51984.5320 -108692.4822 298.7558 -160677.0142 -108331.6466 298.3588 -159.6921 -129.7662 766344.8400 -17.0509 -17.4217 PRESSURE: 149680 -130.004 -54.5755 -175.437 -80.7355 184.647 59.7246 -113.648 132.13 -230.35 GPRESSURE: 149680 -107.422 73.2788 -120.609 -96.1034 211.399 60.1543 -68.4852 152.734 -235.196 PRESSAVG: 149680 -36.6026 -67.7771 -74.3845 -85.252 238.049 -70.5396 -29.0427 49.5825 37.4706 GPRESSAVG: 149680 -33.5966 -65.6682 -83.8441 -85.3783 235.654 -71.7919 -36.6616 41.561 37.4793 TIMING: 149680 CPU: 472.118, 0.00309621/step Wall: 472.118, 0.00309621/step, 0.301296 hours remaining, 236.730469 MB of memory in use. ENERGY: 149680 3947.4389 20483.0432 14843.0530 230.1951 -203468.2612 3170.1319 120.9702 0.0000 52081.9405 -108591.4884 299.3156 -160673.4289 -108224.4274 298.6791 -58.5691 -43.7396 766468.8340 79.6391 79.8457 PRESSURE: 149720 37.4282 145.12 213.676 82.5363 -43.7108 -292.177 246.807 -257.136 -9.13931 GPRESSURE: 149720 34.1655 70.0532 121.274 26.5749 23.9595 -340.001 298.264 -289.957 13.9744 PRESSAVG: 149720 -52.6317 30.0656 -24.7011 -4.66423 -6.44368 -73.2809 22.4755 -26.0878 1.16878 GPRESSAVG: 149720 -51.2272 36.0739 -18.4736 -14.9108 -1.62339 -59.9291 19.7123 -28.3323 -4.07965 TIMING: 149720 CPU: 472.243, 0.00310887/step Wall: 472.243, 0.00310886/step, 0.302492 hours remaining, 236.730469 MB of memory in use. ENERGY: 149720 4016.6193 20462.8085 14841.0894 250.5353 -203577.6696 3227.7692 124.9292 0.0000 52048.0354 -108605.8833 299.1208 -160653.9187 -108240.9386 298.3829 -5.1407 24.0331 765783.5990 -19.3022 -18.9767 PRESSURE: 149760 -43.0635 203.987 -131.16 125.992 132.84 265.894 -131.462 257.274 407.027 GPRESSURE: 149760 24.9604 265.048 -154.975 221.83 172.631 256.928 -76.6014 293.196 388.936 PRESSAVG: 149760 60.3111 119.486 2.34757 36.9186 47.4868 -21.7556 24.869 -19.212 10.5238 GPRESSAVG: 149760 62.9198 109.042 8.29664 47.5543 48.5883 -23.3199 24.5737 -20.1969 7.93841 TIMING: 149760 CPU: 472.366, 0.00308672/step Wall: 472.366, 0.00308672/step, 0.300304 hours remaining, 236.730469 MB of memory in use. ENERGY: 149760 3972.2066 20590.7004 14812.4481 260.4442 -203678.3522 3334.0385 127.9338 0.0000 52062.5746 -108518.0061 299.2043 -160580.5807 -108166.8336 298.5695 165.6009 195.5091 765901.5835 39.4406 39.8155 PRESSURE: 149800 57.6086 158.208 322.801 133.636 25.5258 -327.699 271.02 -304.906 -127.143 GPRESSURE: 149800 120.803 147.623 262.62 73.7167 -1.86319 -307.608 189.992 -202.382 -74.9089 PRESSAVG: 149800 -43.7728 105.733 -87.4989 54.9617 15.9911 -66.5189 -114.216 -53.0828 27.4072 GPRESSAVG: 149800 -44.872 107.448 -82.7706 58.7398 11.8948 -67.2408 -105.799 -51.2018 32.7624 TIMING: 149800 CPU: 472.489, 0.00306903/step Wall: 472.489, 0.00306903/step, 0.298548 hours remaining, 236.730469 MB of memory in use. ENERGY: 149800 3942.4625 20478.5491 14810.1824 268.1705 -203024.1412 2990.7272 113.4968 0.0000 51959.4157 -108461.1370 298.6115 -160420.5527 -108099.7940 298.1614 -14.6694 14.6770 766973.9972 -0.1248 -0.0716 PRESSURE: 149840 -71.992 -125.832 -144.354 -128.7 25.9788 106.367 -154.18 108.782 -161.054 GPRESSURE: 149840 14.0892 -93.0089 -183.825 -227.33 22.5324 113.644 -139.4 162.601 -168.086 PRESSAVG: 149840 2.36988 -9.87471 -66.5811 -20.2991 44.3447 17.3611 -103.25 27.508 -50.2724 GPRESSAVG: 149840 5.19823 -4.90577 -76.548 -20.3429 45.5752 16.4376 -105.154 18.0607 -53.7819 TIMING: 149840 CPU: 472.613, 0.00309573/step Wall: 472.613, 0.00309573/step, 0.301111 hours remaining, 236.730469 MB of memory in use. ENERGY: 149840 4018.6506 20310.5130 14822.7831 240.2165 -202961.8589 2996.8448 116.6668 0.0000 52019.4985 -108436.6855 298.9568 -160456.1840 -108065.1482 298.6658 -69.0224 -43.8215 766562.9337 -1.1859 -1.0028 PRESSURE: 149880 177.495 -108.876 142.452 -99.4573 139.221 56.1164 80.6579 26.5861 213.277 GPRESSURE: 149880 218.171 -116.761 149.088 -105.885 134.517 147.196 135.921 -22.9647 261.472 PRESSAVG: 149880 40.6396 -74.4938 117.272 -75.6838 19.1777 -28.2475 80.8351 -35.9051 72.4161 GPRESSAVG: 149880 43.2109 -76.1153 124.322 -82.4214 18.3801 -34.0995 79.3768 -24.0908 71.3875 TIMING: 149880 CPU: 472.736, 0.0030725/step Wall: 472.736, 0.0030725/step, 0.298818 hours remaining, 236.730469 MB of memory in use. ENERGY: 149880 3943.5376 20317.5318 14799.1552 248.4579 -203025.7547 3220.2726 119.9622 0.0000 51928.4178 -108448.4196 298.4333 -160376.8374 -108086.8798 298.2704 176.6642 204.7200 766446.4975 44.0778 44.3262 PRESSURE: 149920 43.229 -36.6018 103.007 -43.8326 71.0591 315.914 6.95012 242.689 -505.461 GPRESSURE: 149920 -11.4593 -122.566 -31.6502 -60.6123 158.77 215.891 12.8314 239.248 -459.497 PRESSAVG: 149920 89.9225 4.48029 197.402 7.18959 -56.2985 47.4236 117.733 8.97053 -64.5378 GPRESSAVG: 149920 83.4679 -1.7432 191.329 11.3003 -51.3106 45.3122 115.497 16.0196 -63.9 TIMING: 149920 CPU: 472.859, 0.00308333/step Wall: 472.859, 0.00308334/step, 0.299837 hours remaining, 236.730469 MB of memory in use. ENERGY: 149920 4024.1628 20584.9177 14812.4934 240.4439 -202749.9995 3105.0508 118.0443 0.0000 51422.5676 -108442.3190 295.5262 -159864.8866 -108093.6392 297.7010 -130.3909 -104.0623 766053.6758 -10.3046 -10.5809 PRESSURE: 149960 -49.3605 5.50625 436.948 7.17969 -14.0877 139.396 363.958 96.209 -65.9351 GPRESSURE: 149960 81.1974 7.53997 464.037 83.7219 -135.213 88.402 263.184 13.3132 20.8531 PRESSAVG: 149960 -17.6615 69.4241 179.702 63.6259 1.40054 168.839 87.7312 95.9068 30.789 GPRESSAVG: 149960 -16.0699 65.1159 178.489 69.5987 -0.350359 175.291 77.9167 88.5847 31.2386 TIMING: 149960 CPU: 472.983, 0.00310803/step Wall: 472.983, 0.00310803/step, 0.302204 hours remaining, 236.730469 MB of memory in use. ENERGY: 149960 4001.9390 20475.8955 14770.4809 245.9828 -202732.1910 2947.5255 123.0429 0.0000 51700.4505 -108466.8738 297.1232 -160167.3243 -108094.9932 297.3985 -43.1278 -11.0543 767221.8999 4.8427 4.9395 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 150000 83.3908 -221.838 -16.8473 -210.627 70.1968 299.177 -53.3274 299.136 98.0034 GPRESSURE: 150000 78.487 -285.822 -9.47657 -168.784 204.485 338.225 -42.8996 236.368 72.7978 PRESSAVG: 150000 91.9476 -81.916 150.884 -76.7785 -35.576 14.8059 98.2309 -12.5993 -30.2965 GPRESSAVG: 150000 89.351 -76.0848 152.828 -83.6628 -32.9004 10.6617 108.524 -10.9543 -28.6367 TIMING: 150000 CPU: 473.137, 0.00385089/step Wall: 473.137, 0.00385089/step, 0.374392 hours remaining, 236.730469 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: 150000 4075.0690 20543.4193 14782.5782 245.0884 -203067.4977 3146.4884 120.6471 0.0000 51724.3393 -108429.8680 297.2605 -160154.2073 -108079.5605 298.2375 83.8636 118.5900 766345.5241 8.6917 9.2713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 150040 278.821 -19.2739 -66.6822 10.5723 289.921 -155.691 -56.8028 -89.9688 214.382 GPRESSURE: 150040 327.527 25.0367 5.06 -52.6876 260.871 -231.355 20.7346 51.4778 290.148 PRESSAVG: 150040 86.2184 -6.61913 -21.2582 16.7497 -67.0852 8.57982 -39.9793 40.6389 23.8459 GPRESSAVG: 150040 91.6861 -8.33999 -16.3479 10.2041 -76.5597 13.5918 -52.0997 38.7965 26.6376 TIMING: 150040 CPU: 473.268, 0.00327158/step Wall: 473.268, 0.00327158/step, 0.318034 hours remaining, 236.718750 MB of memory in use. ENERGY: 150040 3955.1942 20517.6704 14763.3696 246.7729 -203066.5806 3089.6772 124.8656 0.0000 51947.4767 -108421.5540 298.5429 -160369.0307 -108070.5019 298.6461 261.0413 292.8485 765404.1946 14.3264 13.9213 PRESSURE: 150080 26.0761 204.675 -13.3499 257.28 -502.604 -17.4612 55.9524 107.36 -342.81 GPRESSURE: 150080 -12.1079 166.913 46.1109 268.22 -400.003 -103.234 3.12425 72.5577 -323.634 PRESSAVG: 150080 51.8772 -21.5957 -33.4548 15.0419 -43.702 -34.5646 9.98029 58.9584 30.2913 GPRESSAVG: 150080 51.2159 -23.5325 -39.7038 14.7817 -36.2168 -38.7188 19.6981 54.636 24.476 TIMING: 150080 CPU: 473.392, 0.003088/step Wall: 473.392, 0.003088/step, 0.300154 hours remaining, 236.718750 MB of memory in use. ENERGY: 150080 3947.9681 20438.3621 14814.4958 251.2045 -202855.1534 2990.7863 123.2699 0.0000 51916.9269 -108372.1396 298.3673 -160289.0666 -108012.5940 299.1929 -273.1127 -245.2483 766706.7744 12.8222 13.1584 PRESSURE: 150120 -106.502 -209.318 -113.242 -169.673 85.8477 -59.8069 -49.1584 141.745 -271.962 GPRESSURE: 150120 -33.4602 -275.344 -157.445 -112.575 42.2867 -64.6532 -60.7142 206.075 -212.915 PRESSAVG: 150120 70.8523 41.6177 -82.2874 91.2172 -14.0898 11.8937 -8.75122 182.967 -84.0564 GPRESSAVG: 150120 72.087 38.6017 -75.8477 93.4793 -17.7716 18.6694 -5.57576 177.026 -82.2985 TIMING: 150120 CPU: 473.515, 0.0030812/step Wall: 473.515, 0.00308121/step, 0.299459 hours remaining, 236.718750 MB of memory in use. ENERGY: 150120 4017.4375 20444.1039 14842.7873 252.9753 -203225.4832 3223.0598 125.5367 0.0000 51841.1033 -108478.4793 297.9315 -160319.5826 -108114.0106 298.8904 -97.5389 -68.0295 765542.5836 -9.0980 -9.3277 PRESSURE: 150160 459.147 44.4044 -21.3678 19.4042 104.195 -361.551 -6.20155 -139.649 302.526 GPRESSURE: 150160 462.733 45.8793 96.2724 79.5082 233.932 -380.706 25.414 -99.3246 249.902 PRESSAVG: 150160 98.6612 23.5776 -71.2234 36.7678 16.2771 -157.497 -44.7864 59.6122 -7.05051 GPRESSAVG: 150160 94.0998 32.4792 -71.6437 41.826 19.0783 -162.276 -55.9751 72.9865 -5.60119 TIMING: 150160 CPU: 473.638, 0.0030751/step Wall: 473.638, 0.0030751/step, 0.298831 hours remaining, 236.718750 MB of memory in use. ENERGY: 150160 3935.3468 20213.4227 14827.5197 237.6359 -203328.2969 3496.6152 123.2480 0.0000 52015.4012 -108479.1074 298.9332 -160494.5086 -108109.4091 298.8126 288.6226 315.5224 765060.1630 35.9626 35.8590 PRESSURE: 150200 89.307 -96.967 160.668 -152.022 7.33151 78.6249 196.17 160.243 -108.762 GPRESSURE: 150200 110.459 -29.8855 69.019 -131.358 36.2739 162.322 271.755 137.361 -87.7478 PRESSAVG: 150200 14.6708 14.2146 -56.3202 -33.7386 -110.455 -98.4652 -21.3913 55.059 60.7011 GPRESSAVG: 150200 12.4373 16.898 -56.6822 -37.3878 -111.404 -96.4073 -13.9988 51.0929 64.0429 TIMING: 150200 CPU: 473.761, 0.00307055/step Wall: 473.761, 0.00307056/step, 0.298356 hours remaining, 236.718750 MB of memory in use. ENERGY: 150200 3992.5614 20332.2344 14803.8250 260.1327 -203171.8380 3236.8437 131.1604 0.0000 51977.6449 -108437.4354 298.7162 -160415.0804 -108070.3185 298.2760 -4.0412 19.6618 766208.2640 -11.6943 -11.6412 PRESSURE: 150240 -170.679 9.38533 -41.2263 -20.3593 -427.429 -16.9848 -89.5756 -69.4034 296.093 GPRESSURE: 150240 -157.779 -159.162 59.3975 -57.5158 -335.243 -55.0194 -74.1953 -176.184 276.302 PRESSAVG: 150240 49.1654 -110.242 -21.521 -153.134 -103.249 -50.6191 -25.7206 -41.6504 -55.4944 GPRESSAVG: 150240 53.0611 -120.863 -30.7446 -150.391 -103.493 -57.4899 -17.1972 -41.7105 -59.0977 TIMING: 150240 CPU: 473.885, 0.00311009/step Wall: 473.885, 0.00311009/step, 0.302162 hours remaining, 236.718750 MB of memory in use. ENERGY: 150240 4006.3086 20372.3541 14850.9424 259.5546 -202904.1590 2997.9899 119.5446 0.0000 51804.8307 -108492.6341 297.7231 -160297.4648 -108136.3333 298.7914 -100.6718 -72.2399 766969.4813 -36.5260 -36.5098 PRESSURE: 150280 -343.595 -37.0579 -207.946 -60.4103 187.018 -86.5303 -289.939 -183.328 251.329 GPRESSURE: 150280 -332.507 -73.8291 -266.681 -84.9383 195.13 -42.0397 -314.043 -144.882 293.809 PRESSAVG: 150280 -71.9359 -5.7563 -24.8344 -30.4234 71.2001 -56.4238 -94.1527 -131.459 116.557 GPRESSAVG: 150280 -71.9033 -4.9843 -16.8876 -27.9555 71.1846 -53.3403 -103.533 -132.977 115.84 TIMING: 150280 CPU: 474.008, 0.00308327/step Wall: 474.008, 0.00308327/step, 0.299523 hours remaining, 236.718750 MB of memory in use. ENERGY: 150280 3945.2844 20454.3840 14779.3534 256.0417 -203081.6794 3183.7547 113.7496 0.0000 51911.9632 -108437.1484 298.3388 -160349.1115 -108066.6715 298.1628 31.5840 52.1440 767651.0681 38.6071 38.3738 PRESSURE: 150320 -15.5995 182.972 126.884 179.23 5.96845 -51.5088 68.1749 -137.201 -225.537 GPRESSURE: 150320 -14.3081 48.4827 166.921 264.136 76.0906 -80.9815 39.1185 -189.82 -204.085 PRESSAVG: 150320 -150.43 20.3074 63.948 8.19437 10.5548 111.943 -20.7035 20.3958 -4.44272 GPRESSAVG: 150320 -146.189 17.589 54.0282 3.833 7.02449 115.983 -25.5526 21.7894 -4.17167 TIMING: 150320 CPU: 474.132, 0.00309456/step Wall: 474.132, 0.00309456/step, 0.300585 hours remaining, 236.718750 MB of memory in use. ENERGY: 150320 3940.7922 20539.7855 14779.7557 247.2156 -203371.0822 3328.3730 119.1206 0.0000 51968.5506 -108447.4891 298.6640 -160416.0397 -108098.8365 298.0400 -78.3895 -47.4340 767336.0021 -48.1059 -47.7789 PRESSURE: 150360 78.7252 -17.475 -97.1705 -83.731 137.712 -20.848 -57.7049 -39.3941 47.8461 GPRESSURE: 150360 109.558 -10.6035 -129.718 -76.1675 194.201 -5.81015 55.0479 -129.165 21.825 PRESSAVG: 150360 -127.794 46.0339 71.4557 8.89596 66.0652 0.839548 68.8691 -66.2716 -42.5003 GPRESSAVG: 150360 -132.621 56.7871 81.8175 8.13863 70.2422 -6.24693 76.9504 -67.7283 -43.4704 TIMING: 150360 CPU: 474.256, 0.00308106/step Wall: 474.256, 0.00308106/step, 0.29924 hours remaining, 236.718750 MB of memory in use. ENERGY: 150360 4003.0040 20401.7085 14739.6425 251.9985 -203232.0908 3288.4836 117.7908 0.0000 51916.3149 -108513.1481 298.3638 -160429.4630 -108152.6720 298.3524 88.0944 108.5278 767400.1937 -34.7430 -35.2830 PRESSURE: 150400 -362.376 -133.938 -30.8149 -223.666 -128.306 87.9739 124.856 130.834 40.4044 GPRESSURE: 150400 -231.988 -153.039 4.47357 -79.2981 -135.993 113.924 219.374 218.543 17.635 PRESSAVG: 150400 -39.421 49.0054 -147.738 -32.8132 63.9323 -11.8861 -39.3934 4.60565 49.7627 GPRESSAVG: 150400 -34.8416 38.4029 -147.675 -31.6892 63.92 4.06554 -45.8597 -2.51641 45.728 TIMING: 150400 CPU: 474.378, 0.00306857/step Wall: 474.378, 0.00306857/step, 0.297993 hours remaining, 236.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150400 4062.5690 20333.3828 14770.3626 219.8001 -203221.6113 3279.8538 123.3031 0.0000 51946.0469 -108486.2931 298.5346 -160432.3400 -108122.1029 298.9091 -150.0927 -116.7820 766503.1470 24.7580 24.9355 PRESSURE: 150440 -450.924 -6.24551 -344.882 -48.1983 48.3561 122.7 -195.817 162.663 -269.926 GPRESSURE: 150440 -428.263 51.5569 -289.052 -73.9583 22.3943 15.6618 -141.703 169.379 -195.973 PRESSAVG: 150440 55.6884 109.909 -137.507 42.1098 -77.9539 69.3447 13.9725 118.905 29.5404 GPRESSAVG: 150440 45.9183 110.14 -132.853 39.1819 -81.0406 50.8952 9.8649 128.483 41.999 TIMING: 150440 CPU: 474.502, 0.00308851/step Wall: 474.502, 0.00308851/step, 0.299894 hours remaining, 236.718750 MB of memory in use. ENERGY: 150440 3977.9205 20435.3202 14808.6691 249.5325 -203085.6619 3069.9961 131.0088 0.0000 51946.5370 -108466.6777 298.5375 -160413.2147 -108103.4645 298.6620 -224.1644 -200.6141 766108.2068 2.4249 2.2922 PRESSURE: 150480 -175.557 131.423 -125.638 159.25 75.088 -248.469 16.0335 -219.316 95.5115 GPRESSURE: 150480 -96.0002 188.412 -241.619 97.2285 84.226 -227.664 93.5495 -91.3333 92.6546 PRESSAVG: 150480 -11.8517 -6.57198 -96.3457 -14.938 -14.6808 -135.727 50.4032 -111.193 -10.2238 GPRESSAVG: 150480 1.82794 1.27743 -104.605 -20.3182 -12.8621 -121.628 48.6649 -112.058 -26.3051 TIMING: 150480 CPU: 474.625, 0.00308589/step Wall: 474.625, 0.00308589/step, 0.299605 hours remaining, 236.718750 MB of memory in use. ENERGY: 150480 4004.7891 20448.9189 14816.0598 247.8845 -203341.7177 3319.2040 137.8468 0.0000 51837.1965 -108529.8181 297.9091 -160367.0146 -108171.4588 298.1845 -1.6526 26.9601 766323.0349 -12.2521 -12.4464 PRESSURE: 150520 -165.181 -45.9867 -96.6312 36.3919 -169.642 164.047 -35.6119 126.305 -185.912 GPRESSURE: 150520 -193.874 -126.409 -31.683 26.2083 -122.293 177.85 55.8931 81.3927 -144.203 PRESSAVG: 150520 -12.4864 0.943943 9.14374 61.2219 -35.1569 4.77135 108.246 8.73677 88.4248 GPRESSAVG: 150520 -24.2979 -0.76255 14.0503 57.3231 -35.1619 8.16566 115.057 4.16636 98.756 TIMING: 150520 CPU: 474.749, 0.00308416/step Wall: 474.749, 0.00308416/step, 0.299404 hours remaining, 236.718750 MB of memory in use. ENERGY: 150520 3931.2996 20597.6006 14768.0456 221.9902 -202860.4926 2971.2495 127.7518 0.0000 51619.2066 -108623.3487 296.6563 -160242.5553 -108272.6937 298.1864 -173.5782 -153.4565 765758.2827 13.5938 13.0987 PRESSURE: 150560 84.3161 18.9339 133.818 77.6858 -400.929 91.9781 140.746 1.94718 323.958 GPRESSURE: 150560 167.528 -47.9624 33.5845 97.9701 -369.905 100.834 127.446 29.3844 297.232 PRESSAVG: 150560 51.6878 -55.3241 -40.1914 16.3987 -43.2636 -2.61675 -1.21985 -63.8166 -19.2271 GPRESSAVG: 150560 57.3346 -60.611 -40.5771 30.2124 -44.5389 -13.706 -0.266871 -61.0112 -24.381 TIMING: 150560 CPU: 474.872, 0.0030963/step Wall: 474.872, 0.00309629/step, 0.300547 hours remaining, 236.718750 MB of memory in use. ENERGY: 150560 3969.9636 20450.9897 14809.4163 268.9978 -203005.6643 2971.5076 120.2684 0.0000 51727.4156 -108687.1053 297.2782 -160414.5210 -108325.9073 297.1161 2.4482 31.6184 765970.6257 -3.6010 -3.8618 PRESSURE: 150600 190.564 109.092 -89.9489 120.437 69.844 207.671 -152.966 104.588 -0.664768 GPRESSURE: 150600 237.516 -26.1933 -39.3006 146.017 116.644 205.912 -96.6139 190.074 -27.6429 PRESSAVG: 150600 175.264 -17.2197 29.7173 23.783 -182.141 103.226 0.332162 20.2545 -12.845 GPRESSAVG: 150600 175.251 -16.9687 27.9363 17.8771 -188.269 110.945 -4.06567 19.59 -7.82777 TIMING: 150600 CPU: 474.995, 0.00307326/step Wall: 474.995, 0.00307327/step, 0.298278 hours remaining, 236.730469 MB of memory in use. ENERGY: 150600 3914.8210 20500.0476 14745.9747 246.0302 -203408.8248 3203.6332 114.9040 0.0000 52043.7622 -108639.6519 299.0962 -160683.4141 -108273.6425 298.0789 86.5810 108.8388 764736.4400 -6.5741 -6.9484 PRESSURE: 150640 -60.5794 -103.325 289.882 -138.306 -545.771 228.688 204.773 163.483 242.736 GPRESSURE: 150640 -91.1361 -161.678 217.295 41.7566 -466.485 162.721 114.6 104.152 286.514 PRESSAVG: 150640 185.42 -61.1706 -36.7391 -75.1074 -147.372 113.343 -116.846 11.3299 -54.5289 GPRESSAVG: 150640 180.618 -59.4493 -34.2932 -71.5192 -141.631 104.29 -117.847 10.0971 -55.3257 TIMING: 150640 CPU: 475.119, 0.00309175/step Wall: 475.119, 0.00309175/step, 0.300037 hours remaining, 236.730469 MB of memory in use. ENERGY: 150640 3949.9149 20566.1200 14784.0373 246.1989 -202790.2411 2814.9994 110.6056 0.0000 51683.6093 -108634.7556 297.0264 -160318.3650 -108271.3970 298.2678 -121.2047 -90.3690 765748.6351 -5.4936 -5.4461 PRESSURE: 150680 -147.363 192.371 111.199 123.608 -80.2341 -107.661 78.8844 -122.048 -155.086 GPRESSURE: 150680 -74.4945 121.329 270.623 116.645 -178.938 -98.7079 79.4553 -142.205 -41.9421 PRESSAVG: 150680 55.2185 66.3842 82.3772 8.28777 0.849194 -23.6667 20.944 -53.2735 95.6865 GPRESSAVG: 150680 54.3664 65.469 76.6481 7.74648 -1.59494 -21.875 33.0954 -43.6868 98.9068 TIMING: 150680 CPU: 475.243, 0.00310411/step Wall: 475.243, 0.00310411/step, 0.301202 hours remaining, 236.730469 MB of memory in use. ENERGY: 150680 3922.1779 20551.4289 14768.2996 260.1656 -202799.0276 2796.8021 108.3573 0.0000 51899.1537 -108492.6426 298.2651 -160391.7963 -108127.8353 297.8607 -127.5613 -98.4581 766036.0824 50.5847 50.5594 PRESSURE: 150720 -24.4658 -5.74066 -36.9859 -100.406 180.489 229.422 -11.2336 249.919 69.6124 GPRESSURE: 150720 13.1417 95.3517 -130.499 -25.9263 147.097 223.483 -75.3569 278.383 141.638 PRESSAVG: 150720 62.9643 43.2824 44.1591 -40.7497 -145.489 -8.95428 30.3687 -0.195147 -48.3228 GPRESSAVG: 150720 61.5763 49.4838 48.6709 -42.3849 -139.86 -12.7922 29.2275 -1.08494 -51.8856 TIMING: 150720 CPU: 475.368, 0.00310973/step Wall: 475.368, 0.00310973/step, 0.301713 hours remaining, 236.730469 MB of memory in use. ENERGY: 150720 3958.7871 20322.3176 14713.5122 236.2262 -202917.3308 3079.7355 115.2441 0.0000 52093.7944 -108397.7138 299.3838 -160491.5082 -108028.1405 297.8251 75.2119 100.6256 766880.5234 -43.6158 -43.3898 PRESSURE: 150760 -14.0176 75.0721 -126.366 63.2885 4.86994 -51.6361 -39.859 -67.5516 -24.9293 GPRESSURE: 150760 86.734 26.8976 -26.4873 126.811 23.0619 -15.0775 47.4599 -96.1551 -57.528 PRESSAVG: 150760 30.5512 22.5791 -54.7627 -30.6915 62.5391 15.6589 14.9138 15.5624 7.99346 GPRESSAVG: 150760 35.8361 24.0479 -47.2559 -32.5055 60.2427 21.1723 -3.30025 7.79216 3.73924 TIMING: 150760 CPU: 475.492, 0.00310841/step Wall: 475.492, 0.00310841/step, 0.30155 hours remaining, 236.730469 MB of memory in use. ENERGY: 150760 3951.6619 20603.8152 14749.8447 248.6301 -203031.0523 3109.3584 111.8022 0.0000 51904.2529 -108351.6868 298.2945 -160255.9397 -107998.8872 298.0820 -11.3590 17.4227 767100.2348 33.6946 33.2727 PRESSURE: 150800 -422.168 -95.5127 -71.0256 -44.6776 -405.348 79.7109 49.9262 24.9326 -518.319 GPRESSURE: 150800 -439.385 -99.8295 -247.867 14.7989 -358.867 178.86 198.719 -94.2665 -482.71 PRESSAVG: 150800 -77.6874 -82.9609 -116.418 -65.2956 93.5239 1.77898 -12.5231 -33.4382 -6.51657 GPRESSAVG: 150800 -79.845 -88.8581 -126.33 -55.075 95.2592 -6.05732 4.65134 -23.7704 -4.80552 TIMING: 150800 CPU: 475.615, 0.00307436/step Wall: 475.615, 0.00307437/step, 0.298213 hours remaining, 236.730469 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: 150800 3975.1265 20574.9551 14716.7038 254.4684 -202709.8796 2650.4187 111.7293 0.0000 51903.3970 -108523.0811 298.2895 -160426.4780 -108168.6813 298.0992 -448.6118 -426.9875 767968.8617 3.1066 3.5362 PRESSURE: 150840 -145.242 -39.1215 -138.51 70.1479 211.368 -202.526 -128.009 -249.931 -198.208 GPRESSURE: 150840 -119.637 -58.256 -131.999 125.793 204.742 -166.827 27.8209 -247.737 -159.196 PRESSAVG: 150840 -124.515 -30.0785 -75.8798 61.3657 2.77344 70.1106 -4.19799 -6.89739 3.2467 GPRESSAVG: 150840 -126.038 -18.4857 -75.593 50.9778 0.374292 75.1129 -2.42783 -13.4441 7.53229 TIMING: 150840 CPU: 475.739, 0.00309238/step Wall: 475.739, 0.00309238/step, 0.299927 hours remaining, 236.730469 MB of memory in use. ENERGY: 150840 3951.5438 20528.6857 14833.5598 250.7894 -202630.9478 2840.4416 116.8192 0.0000 51621.0504 -108488.0578 296.6669 -160109.1083 -108138.4560 297.5029 -44.0274 -24.6973 767374.8924 -39.4982 -39.3770 PRESSURE: 150880 302.863 -84.8308 102.063 -13.0478 -78.4037 37.7287 96.7194 81.0134 63.0923 GPRESSURE: 150880 293.661 -106.038 88.9948 -41.3194 -5.90511 157.279 16.7515 -40.8816 78.4221 PRESSAVG: 150880 32.235 -73.598 22.9196 19.0273 21.1281 -29.9854 20.8462 -26.6579 -60.1652 GPRESSAVG: 150880 30.2859 -73.3284 23.2089 17.3275 24.5391 -26.3583 10.4655 -28.264 -62.7882 TIMING: 150880 CPU: 475.862, 0.003093/step Wall: 475.862, 0.003093/step, 0.299952 hours remaining, 236.730469 MB of memory in use. ENERGY: 150880 3966.9186 20508.8599 14836.6443 237.1674 -203428.2831 3375.2645 112.8533 0.0000 51963.5621 -108427.0130 298.6353 -160390.5751 -108059.0827 298.5058 95.8504 122.0593 765769.6944 -2.2674 -2.6544 PRESSURE: 150920 94.5811 123.214 3.12423 107.721 144.107 -30.3118 -29.0472 98.6238 -48.0822 GPRESSURE: 150920 157.699 188.467 87.8272 43.095 148.307 -12.2633 -100.981 41.5269 -51.7103 PRESSAVG: 150920 41.9623 -34.4802 55.3556 -4.38438 -63.9534 -86.3969 38.0111 1.31526 28.0989 GPRESSAVG: 150920 45.6928 -38.1058 50.6618 1.4637 -65.4887 -92.2479 42.5804 5.053 26.748 TIMING: 150920 CPU: 475.986, 0.00309937/step Wall: 475.986, 0.00309937/step, 0.300535 hours remaining, 236.730469 MB of memory in use. ENERGY: 150920 3972.1094 20407.9458 14786.2096 232.3783 -203135.9726 3103.6136 116.0062 0.0000 52166.8473 -108350.8623 299.8036 -160517.7096 -107990.3054 299.0905 63.5355 84.7653 765125.8916 2.0360 2.3174 PRESSURE: 150960 3.52507 84.8855 186.251 16.4297 -352.808 -391.172 90.8768 -286.245 -310.268 GPRESSURE: 150960 69.002 139.225 224.389 117.273 -266.596 -340.37 61.796 -178.504 -364.025 PRESSAVG: 150960 123.315 113.514 44.3627 60.7094 39.2115 -214.848 -17.5753 -93.6305 -18.4214 GPRESSAVG: 150960 127.499 107.803 55.1121 65.1554 31.2408 -215.799 -36.9858 -93.7241 -15.4072 TIMING: 150960 CPU: 476.11, 0.00310331/step Wall: 476.11, 0.00310331/step, 0.300883 hours remaining, 236.730469 MB of memory in use. ENERGY: 150960 3974.1637 20618.6553 14769.8275 230.9697 -202950.9245 3043.4607 113.1498 0.0000 51803.6205 -108397.0773 297.7161 -160200.6978 -108050.5187 298.8451 -219.8505 -187.2064 765901.3745 48.0350 47.7775 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: 151000 -230.515 -1.5742 64.058 -75.6101 -251.943 -36.2533 -88.3521 20.654 226.441 GPRESSURE: 151000 -240.243 -106.868 56.2532 -89.997 -150.593 36.3443 -56.3642 53.7715 200.063 PRESSAVG: 151000 -17.9043 66.4466 129.736 -5.23186 -13.335 -156.138 -14.1411 -74.166 43.2581 GPRESSAVG: 151000 -22.6202 69.6252 129.307 -15.107 -5.00564 -150.066 7.99053 -78.2073 40.5627 TIMING: 151000 CPU: 476.266, 0.00389612/step Wall: 476.266, 0.00389612/step, 0.377708 hours remaining, 236.730469 MB of memory in use. ENERGY: 151000 3953.2336 20440.3360 14787.1304 264.8407 -202717.9062 3001.3418 123.7955 0.0000 51809.7824 -108337.4458 297.7515 -160147.2281 -107965.3296 297.6037 -85.3391 -63.5910 767022.4465 4.0062 4.3123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 PRESSURE: 151040 -554.999 -65.2205 324.948 -130.536 -90.7991 57.7942 271.136 97.7857 -145.167 GPRESSURE: 151040 -456.91 -40.6287 274.429 -88.2815 -213.791 134.184 262.373 -35.0677 -48.3558 PRESSAVG: 151040 3.98064 -32.245 100.081 -103.004 69.8815 -88.0794 -12.6427 -41.9262 13.0117 GPRESSAVG: 151040 7.5387 -42.3761 87.6183 -83.5558 67.552 -80.3363 -19.2065 -41.4898 10.4962 TIMING: 151040 CPU: 476.392, 0.00313572/step Wall: 476.392, 0.00313572/step, 0.303956 hours remaining, 236.730469 MB of memory in use. ENERGY: 151040 3973.8177 20449.0919 14852.5536 236.5852 -202907.5062 2765.5654 125.4746 0.0000 52255.3576 -108249.0603 300.3123 -160504.4179 -107883.9983 298.5733 -263.6552 -239.6853 767285.0089 28.9580 28.5290 PRESSURE: 151080 219.916 110.237 -171.434 44.3825 -105.046 -128.171 -105.86 -138.735 31.5738 GPRESSURE: 151080 163.834 100.31 -47.1767 -10.7095 30.1305 -116.088 -117.038 -121.756 25.171 PRESSAVG: 151080 -6.58288 -20.4686 63.2894 -80.7991 -78.8499 -77.4469 66.748 -57.1419 -49.4386 GPRESSAVG: 151080 -10.5228 -15.3014 68.5683 -89.8533 -76.1578 -86.7997 75.0377 -59.543 -45.6646 TIMING: 151080 CPU: 476.515, 0.003081/step Wall: 476.515, 0.003081/step, 0.298617 hours remaining, 236.730469 MB of memory in use. ENERGY: 151080 3933.0696 20632.8524 14877.7244 260.0279 -202857.5078 2889.0062 120.7122 0.0000 51878.3738 -108265.7412 298.1457 -160144.1150 -107915.7097 299.4964 48.8143 73.0450 766151.9663 -44.9571 -44.1151 PRESSURE: 151120 -165.995 -14.1099 150.024 -63.8396 387.236 -133.228 276.374 -112.124 225.182 GPRESSURE: 151120 -52.3325 67.0084 70.4635 -19.2431 304.343 -75.8993 152.759 -136.157 276.568 PRESSAVG: 151120 -56.9612 18.509 -14.3199 -49.2099 21.8767 -66.4586 98.1277 -63.3185 31.0291 GPRESSAVG: 151120 -56.0692 29.2848 -14.3315 -46.8652 15.3098 -63.3948 89.251 -61.4836 35.3598 TIMING: 151120 CPU: 476.638, 0.00308311/step Wall: 476.638, 0.0030831/step, 0.298787 hours remaining, 236.730469 MB of memory in use. ENERGY: 151120 3909.8186 20572.5252 14858.6779 239.7079 -202972.9473 3052.4626 106.0588 0.0000 51836.3252 -108397.3709 297.9041 -160233.6961 -108031.8501 298.6423 148.8075 176.1930 765561.7508 -1.3518 -1.7999 PRESSURE: 151160 -26.6499 214.08 -227.531 227.741 -182.494 47.1337 -103.521 51.2911 421.973 GPRESSURE: 151160 42.3672 141.334 -223.707 201.067 -101.752 74.4346 86.1261 -13.0326 357.438 PRESSAVG: 151160 229.262 12.5346 -198.097 -4.78957 -72.6549 -28.2369 -71.7296 -5.75631 -25.9047 GPRESSAVG: 151160 222.464 0.648345 -199.792 -12.389 -64.8173 -27.6956 -64.2968 -7.28904 -26.5867 TIMING: 151160 CPU: 476.762, 0.00308234/step Wall: 476.762, 0.00308234/step, 0.298679 hours remaining, 236.730469 MB of memory in use. ENERGY: 151160 4001.1856 20399.5008 14810.6126 242.0993 -203137.3472 3049.8890 102.4199 0.0000 52124.1857 -108407.4543 299.5584 -160531.6400 -108047.1375 299.1007 70.9430 99.3509 765489.7345 43.5675 43.6868 PRESSURE: 151200 488.129 99.5238 52.6789 133.653 -263.635 -11.5217 197.501 -13.2518 421.779 GPRESSURE: 151200 450.863 146.997 51.8859 319.561 -190.721 -42.7315 162.885 -35.6455 475.9 PRESSAVG: 151200 73.4098 -73.2739 -46.6191 -43.515 -75.7986 -69.1847 81.5619 -66.7184 35.3856 GPRESSAVG: 151200 78.6628 -70.6576 -46.9635 -45.5516 -75.0162 -63.8373 79.4434 -66.1837 29.6848 TIMING: 151200 CPU: 476.884, 0.0030731/step Wall: 476.884, 0.0030731/step, 0.297749 hours remaining, 236.730469 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: 151200 3961.2435 20535.3284 14761.9927 240.2704 -203183.7631 3199.0539 115.6803 0.0000 51989.4187 -108380.7753 298.7839 -160370.1939 -108007.3642 299.0454 215.4243 245.3473 764275.5637 10.9989 11.1105 PRESSURE: 151240 -324.162 -160.367 -51.9268 -146.582 -160.725 -105.032 54.5756 -82.4221 -562.692 GPRESSURE: 151240 -247.88 -100.306 -52.5098 -140.577 -92.6153 -141.359 60.753 -58.8916 -605.537 PRESSAVG: 151240 27.9394 -142.565 -62.0076 -116.015 -82.197 -34.4855 66.712 -32.7769 64.2897 GPRESSAVG: 151240 32.0698 -143.187 -56.2336 -119.913 -88.3209 -47.3495 59.4913 -29.4219 67.4275 TIMING: 151240 CPU: 477.008, 0.00308575/step Wall: 477.008, 0.00308574/step, 0.29894 hours remaining, 236.730469 MB of memory in use. ENERGY: 151240 3990.9080 20310.3508 14835.5908 239.6341 -203100.0569 3044.4065 133.3119 0.0000 52215.5010 -108330.3539 300.0832 -160545.8549 -107962.9704 299.2154 -349.1929 -315.3440 766045.2114 3.3440 3.7255 PRESSURE: 151280 -2.67454 -151.346 -108.127 -198.092 49.6211 -132.735 -84.466 -123.856 -648.772 GPRESSURE: 151280 3.05665 -118.387 -94.8063 -193.541 39.4559 -23.4678 -21.3019 -146.984 -581.819 PRESSAVG: 151280 108.732 -49.3338 67.6793 -67.7271 -158.803 10.5597 133.847 27.6819 -70.822 GPRESSAVG: 151280 106.142 -48.87 63.3278 -61.7097 -152.937 24.9367 137.54 25.419 -74.8869 TIMING: 151280 CPU: 477.13, 0.00305765/step Wall: 477.13, 0.00305766/step, 0.296185 hours remaining, 236.730469 MB of memory in use. ENERGY: 151280 3893.0829 20289.6276 14832.4034 246.4885 -203036.8879 2937.6358 127.4477 0.0000 52308.6254 -108401.5766 300.6184 -160710.2020 -108028.6379 299.3448 -200.6084 -179.7688 766621.8458 -40.2977 -40.5607 PRESSURE: 151320 -176.03 -60.5184 -37.7299 -122.256 -119.305 39.0566 -105.213 -26.7803 217.84 GPRESSURE: 151320 -54.5841 -2.03358 -66.874 -198.619 -149.759 -38.5468 -80.8865 -72.5739 215.321 PRESSAVG: 151320 75.5292 -94.8558 58.0175 -149.926 -80.181 0.590651 42.6834 -32.6794 -39.0152 GPRESSAVG: 151320 75.4158 -98.268 59.9088 -143.285 -82.6313 -12.1097 45.097 -28.9391 -36.5991 TIMING: 151320 CPU: 477.253, 0.00307839/step Wall: 477.253, 0.00307839/step, 0.298159 hours remaining, 236.730469 MB of memory in use. ENERGY: 151320 4007.0804 20573.4737 14737.7363 236.2359 -203079.0897 3202.5012 114.0649 0.0000 51801.0763 -108406.9211 297.7015 -160207.9974 -108055.4923 299.1452 -25.8316 3.6592 766603.0480 -14.5557 -14.6049 PRESSURE: 151360 141.562 -141.519 211.444 -202.665 35.611 170.195 67.2033 62.3767 190.905 GPRESSURE: 151360 136.206 -127.033 299.952 -267.272 91.4473 193.443 26.1788 67.5317 212.854 PRESSAVG: 151360 -34.558 -139.732 69.1541 -207.045 -93.6488 92.37 -48.8647 0.39605 28.4332 GPRESSAVG: 151360 -36.6549 -128.354 72.8296 -218.723 -98.8224 98.8286 -49.0376 2.13331 34.7339 TIMING: 151360 CPU: 477.378, 0.00310331/step Wall: 477.378, 0.00310331/step, 0.300538 hours remaining, 236.730469 MB of memory in use. ENERGY: 151360 3940.4197 20375.7242 14895.5326 236.7061 -203190.3070 3331.2110 111.4641 0.0000 51832.4755 -108466.7737 297.8819 -160299.2492 -108097.6263 298.3246 122.6928 146.8357 765568.2202 -33.2578 -33.5811 PRESSURE: 151400 227.628 2.14792 115.442 -78.6841 5.6299 -86.6874 -2.15834 -164.432 -164.037 GPRESSURE: 151400 246.055 -48.2218 127.97 -39.1889 71.1158 -34.0164 -19.4097 -95.9401 -184.857 PRESSAVG: 151400 36.5968 -97.9614 152.284 -170.443 -32.9211 214.676 23.8543 112.448 79.5742 GPRESSAVG: 151400 41.754 -110.188 147.715 -165.154 -28.7527 214.49 22.6335 107.525 70.1744 TIMING: 151400 CPU: 477.5, 0.00305239/step Wall: 477.5, 0.0030524/step, 0.295574 hours remaining, 236.730469 MB of memory in use. ENERGY: 151400 3986.9365 20363.8545 14825.2906 237.6918 -203357.8615 3373.9697 114.7510 0.0000 51950.3448 -108505.0225 298.5593 -160455.3673 -108143.5847 297.7222 23.0738 44.1045 764816.8815 27.7500 27.7253 PRESSURE: 151440 -140.335 41.6857 -103.402 3.00557 -141.345 -49.4529 -180.698 -20.554 -162.563 GPRESSURE: 151440 -17.4043 58.1468 -146.963 94.1108 -130.696 -56.9585 -150.772 -44.4117 -216.076 PRESSAVG: 151440 16.4666 -24.176 28.2677 -86.6375 -23.2146 8.87228 -72.2832 -18.3845 25.3125 GPRESSAVG: 151440 17.229 -23.5 31.9747 -92.7969 -22.6506 1.83847 -68.4908 -10.3571 24.1958 TIMING: 151440 CPU: 477.623, 0.00307964/step Wall: 477.623, 0.00307964/step, 0.298177 hours remaining, 236.730469 MB of memory in use. ENERGY: 151440 4087.7199 20562.1317 14841.1301 245.3093 -202773.6691 2742.2982 121.0844 0.0000 51681.2350 -108492.7605 297.0128 -160173.9955 -108133.2004 298.3964 -148.0813 -121.3919 764985.9737 6.1882 6.2581 PRESSURE: 151480 78.6247 -14.5964 -34.9848 -35.1032 27.6299 -151.986 -0.0858545 -25.0187 425.016 GPRESSURE: 151480 101.37 -68.3331 -2.95566 -7.21121 59.4299 -206.278 7.09183 5.82939 453.788 PRESSAVG: 151480 72.3482 24.7516 177.2 -3.7626 -44.3807 0.622775 153.184 76.5104 -8.7324 GPRESSAVG: 151480 69.5015 27.4022 175.433 5.38309 -44.1745 -3.71087 138.695 73.3184 -4.76772 TIMING: 151480 CPU: 477.746, 0.00307215/step Wall: 477.746, 0.00307214/step, 0.297418 hours remaining, 236.730469 MB of memory in use. ENERGY: 151480 3918.4561 20520.7275 14794.3360 243.1796 -203101.3859 3093.0747 122.7152 0.0000 51986.7032 -108422.1935 298.7683 -160408.8966 -108064.0935 298.9659 177.0901 204.8629 763481.1992 6.4117 6.8531 PRESSURE: 151520 -83.5103 168.188 109.118 175.565 128.776 52.693 157.229 222.376 359.403 GPRESSURE: 151520 -10.5593 128.08 65.0238 192.05 168.795 11.4213 57.4907 126.862 337.737 PRESSAVG: 151520 184.829 -34.5355 -96.3009 -35.0363 -3.59182 -150.171 -49.3004 15.6884 31.3021 GPRESSAVG: 151520 188.81 -27.5237 -88.9624 -41.4364 -6.66433 -141.95 -32.4672 13.1835 29.6091 TIMING: 151520 CPU: 477.869, 0.00307465/step Wall: 477.869, 0.00307465/step, 0.297626 hours remaining, 236.730469 MB of memory in use. ENERGY: 151520 4074.5021 20409.4754 14816.5068 256.8265 -203433.8319 3393.4844 128.0124 0.0000 51993.8718 -108361.1526 298.8095 -160355.0243 -108004.5960 299.3081 134.8897 165.3241 764395.9269 70.8465 70.5848 PRESSURE: 151560 -134.098 336.584 -160.566 367.387 19.0224 -62.3631 -114.392 77.6533 -272.725 GPRESSURE: 151560 -74.4191 240.769 -193.507 331.865 14.3115 -82.0289 -28.0822 64.0195 -250.651 PRESSAVG: 151560 -17.5565 87.3479 -21.8903 105.838 -62.315 -87.4633 39.9318 65.9937 -7.69745 GPRESSAVG: 151560 -19.0068 85.3334 -30.2755 111.767 -63.5116 -90.713 40.3182 60.7431 -4.59667 TIMING: 151560 CPU: 477.991, 0.00306625/step Wall: 477.991, 0.00306625/step, 0.296779 hours remaining, 236.730469 MB of memory in use. ENERGY: 151560 3977.6830 20440.9966 14791.9438 244.6716 -203190.4911 3136.1469 129.4095 0.0000 52278.9821 -108190.6578 300.4480 -160469.6399 -107830.5652 299.1593 -129.2669 -103.5861 765210.3927 -29.1896 -29.0383 PRESSURE: 151600 62.5993 52.641 -194.212 65.6532 -250.306 333.667 -150.676 328.633 -144.26 GPRESSURE: 151600 45.7123 86.0356 -217.037 115.363 -176.347 249.11 -139.912 458.69 -111.319 PRESSAVG: 151600 33.2301 46.9275 -1.60101 66.9796 -42.64 -67.6156 41.1287 -5.93492 51.4913 GPRESSAVG: 151600 38.5716 48.1334 8.23442 59.4373 -44.8148 -70.9096 27.2149 14.7986 47.7199 TIMING: 151600 CPU: 478.114, 0.00307728/step Wall: 478.114, 0.00307728/step, 0.297812 hours remaining, 236.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 151600 4084.6074 20577.4448 14749.2089 250.0717 -203184.2879 3029.5086 111.2176 0.0000 52190.9862 -108191.2426 299.9423 -160382.2288 -107836.1243 300.7907 -110.6555 -80.6513 764632.0878 14.0271 13.8256 PRESSURE: 151640 -40.8399 56.3594 -94.9328 38.9942 -54.6175 -156.449 -10.5098 -231.782 -39.9226 GPRESSURE: 151640 -7.89768 132.452 -40.4987 49.4312 -56.6722 -146.095 1.31462 -164.232 10.4736 PRESSAVG: 151640 37.9604 53.8799 -54.0647 49.7492 -31.7127 41.4683 14.4654 -3.58596 -16.4688 GPRESSAVG: 151640 30.3322 47.7161 -60.4248 66.7106 -25.2052 47.4267 19.4221 -17.6018 -14.8769 TIMING: 151640 CPU: 478.237, 0.00307726/step Wall: 478.237, 0.00307725/step, 0.297776 hours remaining, 236.718750 MB of memory in use. ENERGY: 151640 4086.0394 20333.4914 14828.3033 243.4626 -202832.4178 2861.1249 117.7025 0.0000 52188.6014 -108173.6923 299.9286 -160362.2937 -107812.1712 300.1403 -45.1267 -18.0321 766137.8412 -3.4071 -3.2500 PRESSURE: 151680 -381.68 -135.374 98.4912 -176.127 -138.836 107.658 156.393 -22.4005 -154.158 GPRESSURE: 151680 -373.676 -168.791 77.0894 -152.425 -14.3775 53.828 163.428 -72.5251 -198.339 PRESSAVG: 151680 -27.7986 -75.06 -26.9798 -111.041 -54.1186 -5.39618 49.3936 -105.753 46.8141 GPRESSAVG: 151680 -24.3844 -67.4846 -27.0315 -132.949 -60.9852 -8.12693 56.0081 -112.348 48.8175 TIMING: 151680 CPU: 478.361, 0.00308423/step Wall: 478.361, 0.00308424/step, 0.298417 hours remaining, 236.718750 MB of memory in use. ENERGY: 151680 4008.0889 20543.4847 14816.6795 241.5872 -202656.1574 2707.0538 125.9058 0.0000 52082.4118 -108130.9458 299.3183 -160213.3575 -107772.7209 299.6614 -224.8916 -195.4640 766628.9600 -11.7010 -12.1841 PRESSURE: 151720 -19.2117 19.0321 83.3915 -28.2747 61.4208 -106.269 105.616 -256.87 -127.281 GPRESSURE: 151720 84.833 61.792 157.397 -46.2498 58.7986 -90.0407 83.7083 -156.689 -149.832 PRESSAVG: 151720 -84.2613 36.8306 31.1215 -3.56434 39.8365 71.4846 84.0107 -81.453 -57.3312 GPRESSAVG: 151720 -90.7035 29.2252 35.262 6.10403 47.6359 70.4087 82.5249 -83.2917 -57.8008 TIMING: 151720 CPU: 478.484, 0.00306748/step Wall: 478.484, 0.00306748/step, 0.296762 hours remaining, 236.718750 MB of memory in use. ENERGY: 151720 3986.5550 20486.1161 14814.6521 239.9127 -202743.3866 3039.2614 118.1455 0.0000 51968.9280 -108089.8159 298.6661 -160058.7439 -107735.3660 299.1153 -28.3571 -2.0668 765380.9206 -33.9187 -33.6228 PRESSURE: 151760 -202.714 -92.5486 65.9437 -124.644 -130.894 188.212 93.8327 75.009 -7.31906 GPRESSURE: 151760 -140.303 -88.6159 34.4953 -211.651 -188.353 94.3267 194.807 169.752 65.7079 PRESSAVG: 151760 20.3893 -2.82761 -62.9516 -37.5368 23.4733 47.797 -44.9886 -83.9684 -8.16556 GPRESSAVG: 151760 18.5171 -0.538025 -69.1494 -39.4578 15.5153 48.3782 -38.7814 -71.9444 1.24763 TIMING: 151760 CPU: 478.607, 0.00308138/step Wall: 478.607, 0.00308137/step, 0.298071 hours remaining, 236.718750 MB of memory in use. ENERGY: 151760 4027.4050 20587.5801 14817.1087 248.7530 -202658.9739 2999.4562 113.3283 0.0000 51859.6809 -108005.6616 298.0383 -159865.3425 -107646.0666 299.4409 -113.6423 -87.6494 765829.4863 11.8990 11.7600 PRESSURE: 151800 223.079 14.9997 156.93 -36.665 136.706 123.746 182.046 85.1801 -202.937 GPRESSURE: 151800 169.365 157.065 122.678 89.6332 262.937 66.4509 176.641 39.6033 -213.528 PRESSAVG: 151800 18.3235 90.8676 83.6565 52.0486 -116.655 107.767 113.228 32.6744 8.70829 GPRESSAVG: 151800 24.9532 88.4262 81.1385 60.1559 -113.011 112.836 109.112 17.481 -0.413927 TIMING: 151800 CPU: 478.73, 0.00307312/step Wall: 478.73, 0.00307313/step, 0.29724 hours remaining, 236.718750 MB of memory in use. ENERGY: 151800 4005.7483 20415.5052 14876.5826 245.3454 -203121.6446 3150.1559 125.3799 0.0000 52256.6584 -108046.2689 300.3197 -160302.9273 -107681.5299 299.0687 52.2828 72.9247 765009.6810 -29.8744 -29.4907 PRESSURE: 151840 160.364 255.707 138.943 230.665 58.3253 122.133 51.3853 122.292 -151.093 GPRESSURE: 151840 203.142 141.587 129.058 73.7818 87.3946 140.749 150.849 11.7366 -127.304 PRESSAVG: 151840 88.9468 85.2274 86.7321 45.6531 -87.7387 -45.7142 54.529 -63.7009 -35.7552 GPRESSAVG: 151840 86.2046 93.7527 94.8685 34.8859 -84.3673 -43.8999 56.8632 -56.8581 -35.639 TIMING: 151840 CPU: 478.854, 0.00311579/step Wall: 478.854, 0.00311579/step, 0.301331 hours remaining, 236.718750 MB of memory in use. ENERGY: 151840 3957.5676 20532.4888 14843.5547 253.7848 -203059.1181 3209.9291 132.6407 0.0000 52093.6883 -108035.4641 299.3831 -160129.1524 -107674.3788 299.5550 22.5321 54.4107 764955.6570 -11.5157 -11.2672 PRESSURE: 151880 65.214 -77.4994 407.443 -97.5769 -175.204 -297.329 310.662 -257.434 78.334 GPRESSURE: 151880 162.365 -85.0919 493.837 -3.71043 -228.278 -397.614 228.787 -138.605 111.81 PRESSAVG: 151880 56.2388 -16.3257 168.56 -42.2504 -61.237 6.14441 79.9528 37.0779 13.4497 GPRESSAVG: 151880 60.0033 -24.2929 165.04 -37.9705 -64.1578 -0.524311 73.2269 36.6601 11.1042 TIMING: 151880 CPU: 478.978, 0.0030881/step Wall: 478.978, 0.0030881/step, 0.298619 hours remaining, 236.718750 MB of memory in use. ENERGY: 151880 3986.0122 20463.6112 14795.5724 265.8811 -202752.1559 2967.6342 122.0533 0.0000 52127.6158 -108023.7756 299.5781 -160151.3914 -107668.8249 299.8128 -10.5519 15.2991 766171.3442 2.8172 2.3166 PRESSURE: 151920 -184.071 -13.0336 153.799 9.90185 292.391 53.9588 64.397 108.082 148.426 GPRESSURE: 151920 -145.831 19.443 112.914 -106.673 324.062 36.3129 42.5222 199.511 167.591 PRESSAVG: 151920 -82.3429 -58.2575 140.534 -46.6288 -18.2084 -126.188 35.9184 -71.1072 59.7848 GPRESSAVG: 151920 -84.0997 -54.0836 137.735 -56.426 -18.6561 -123.688 46.3995 -66.446 62.6451 TIMING: 151920 CPU: 479.102, 0.00309531/step Wall: 479.102, 0.00309531/step, 0.299283 hours remaining, 236.718750 MB of memory in use. ENERGY: 151920 4012.4475 20392.7969 14843.0892 239.0897 -202452.7836 3004.5984 119.4139 0.0000 51875.5487 -107965.7993 298.1295 -159841.3480 -107609.2196 299.1465 85.5821 115.2739 766863.3379 -13.5888 -13.3702 PRESSURE: 151960 170.355 109.12 146.427 122.704 142.484 -133.052 54.2697 -113.2 -199.749 GPRESSURE: 151960 222.52 92.9639 182.88 141.201 143.681 -184.503 27.5458 -79.9859 -167.564 PRESSAVG: 151960 45.9396 39.9207 174.941 55.1512 8.91012 35.4305 98.0617 64.6808 4.002 GPRESSAVG: 151960 42.2036 38.0316 172.677 59.8853 8.10172 32.0678 85.9431 59.8965 7.56795 TIMING: 151960 CPU: 479.226, 0.0031034/step Wall: 479.226, 0.0031034/step, 0.30003 hours remaining, 236.718750 MB of memory in use. ENERGY: 151960 4017.3533 20351.7869 14761.0201 234.9246 -202773.8076 3103.6520 119.1334 0.0000 52282.7558 -107903.1815 300.4697 -160185.9373 -107538.7061 299.5144 37.6969 66.2123 765422.3341 19.6172 19.2911 PRESSURE: 152000 -297.856 372.089 125.346 408.844 -431.131 81.5027 70.4156 88.5229 178.747 GPRESSURE: 152000 -341.207 382.433 100.937 378.064 -300.506 48.6194 34.6255 52.1202 156.662 PRESSAVG: 152000 44.326 94.5322 71.1195 120.305 -47.668 -103.825 -10.7119 -88.0915 -51.6131 GPRESSAVG: 152000 48.3269 102.687 70.5541 118.652 -46.9948 -106.485 -1.29705 -88.346 -56.5297 TIMING: 152000 CPU: 479.353, 0.00317309/step Wall: 479.353, 0.00317309/step, 0.306732 hours remaining, 236.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 152000 3938.0875 20561.7049 14849.8352 253.2970 -202611.6385 2756.4587 127.5233 0.0000 52177.7829 -107946.9490 299.8664 -160124.7318 -107574.1897 299.7654 -183.4131 -161.6836 766099.8748 -18.3183 -18.3992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 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: 152040 -249.146 121.814 172.838 160.215 69.1004 -33.1608 164.717 -84.8906 89.1216 GPRESSURE: 152040 -238.143 145.005 226.39 111.33 103.236 -252.064 141.046 65.832 124.604 PRESSAVG: 152040 -77.2882 -36.1285 51.4244 -2.9487 35.6994 86.0268 26.457 71.28 -25.7502 GPRESSAVG: 152040 -77.072 -39.6886 53.4751 -4.22348 32.3092 87.2208 29.774 86.8147 -23.263 TIMING: 152040 CPU: 479.516, 0.00408003/step Wall: 479.516, 0.00408003/step, 0.394357 hours remaining, 236.718750 MB of memory in use. ENERGY: 152040 4007.2677 20285.7098 14830.4148 249.0367 -202644.2465 3060.7319 124.2425 0.0000 52112.0111 -107974.8320 299.4884 -160086.8431 -107605.0947 299.2976 -30.3081 -3.4343 766426.1771 -22.4464 -22.6753 PRESSURE: 152080 -111.319 -17.7758 -32.5468 50.7165 283.797 177.515 -43.4127 108.053 -171.864 GPRESSURE: 152080 7.56831 29.827 -36.9313 -60.4346 263.013 39.8472 -71.0314 248.274 -190.64 PRESSAVG: 152080 -0.16303 8.49037 54.0646 66.0552 -64.1818 61.602 44.2927 3.2077 -37.5144 GPRESSAVG: 152080 1.9248 8.97764 56.0258 62.1834 -61.9354 55.2307 39.0908 3.32672 -41.0247 TIMING: 152080 CPU: 479.639, 0.00308139/step Wall: 479.639, 0.00308139/step, 0.297799 hours remaining, 236.718750 MB of memory in use. ENERGY: 152080 4020.8934 20717.7852 14874.7665 232.8247 -203006.3482 3056.4469 116.7437 0.0000 51974.2407 -108012.6471 298.6967 -159986.8878 -107656.8968 299.9251 0.2046 26.6472 765444.1501 -33.9531 -33.6784 PRESSURE: 152120 185.312 -128.179 -3.65018 -93.7039 373.19 -14.2835 1.49161 -75.49 -526.832 GPRESSURE: 152120 108.176 -110.285 -18.1858 -130.901 466.751 -71.4696 -0.16225 -72.4297 -474.588 PRESSAVG: 152120 -64.3882 -119.401 64.72 -61.9801 68.8026 162.208 63.5499 85.4148 0.140409 GPRESSAVG: 152120 -71.6017 -126.139 63.0393 -61.7437 74.1849 171.599 58.3522 72.4146 2.06294 TIMING: 152120 CPU: 479.763, 0.00309039/step Wall: 479.763, 0.00309039/step, 0.298634 hours remaining, 236.730469 MB of memory in use. ENERGY: 152120 4001.4006 20598.4403 14851.7132 245.6548 -203270.7831 3402.8063 122.2959 0.0000 51999.1923 -108049.2797 298.8401 -160048.4721 -107687.4560 299.2718 10.5565 33.4463 765237.0139 1.5183 1.5487 PRESSURE: 152160 56.7603 66.214 -86.2648 56.4677 -326.478 32.4796 -88.5479 0.86437 -271.818 GPRESSURE: 152160 89.0576 10.1313 -86.617 51.4242 -349.951 -16.9246 31.79 20.0684 -212.578 PRESSAVG: 152160 25.2303 -70.3441 -71.5948 -58.4268 75.0748 145.341 -74.0641 93.1983 39.5142 GPRESSAVG: 152160 29.0068 -66.2985 -71.4393 -49.3795 75.6781 143.863 -65.2815 99.9158 35.8247 TIMING: 152160 CPU: 479.887, 0.00309969/step Wall: 479.887, 0.00309969/step, 0.299499 hours remaining, 236.730469 MB of memory in use. ENERGY: 152160 4063.7337 20600.5349 14829.9091 241.9987 -202525.4747 2858.9188 119.4859 0.0000 51788.3236 -108022.5699 297.6282 -159810.8935 -107658.0948 299.1077 -180.5117 -157.8238 766553.1969 46.6064 46.8366 PRESSURE: 152200 -256.792 137.56 171.448 101.427 -144.936 169.425 146.407 179.989 -304.182 GPRESSURE: 152200 -235.651 112.686 250.389 150.95 -40.3454 99.3987 179.706 221.245 -330.315 PRESSAVG: 152200 -112.33 29.8543 67.4351 7.60877 -18.8513 58.9051 58.511 50.6667 -34.2871 GPRESSAVG: 152200 -111.563 14.1107 71.2526 15.9858 -23.5757 53.6126 57.6779 44.8157 -29.9187 TIMING: 152200 CPU: 480.01, 0.00307398/step Wall: 480.01, 0.00307399/step, 0.296981 hours remaining, 236.730469 MB of memory in use. ENERGY: 152200 3993.6411 20672.0242 14874.7626 240.8029 -202651.4776 2777.4792 116.2566 0.0000 52030.5222 -107945.9888 299.0201 -159976.5110 -107584.3060 298.7807 -235.3036 -202.1039 766438.2472 -55.1562 -55.0192 PRESSURE: 152240 -173.411 -130.886 35.3806 -146.169 -23.6487 37.7999 -1.99102 38.7747 -287.916 GPRESSURE: 152240 -134.539 -80.5691 80.2998 -164.862 -33.1481 190.247 -122.38 -212.277 -256.668 PRESSAVG: 152240 15.4352 -48.5414 173.317 -77.9805 9.85855 47.2858 141.971 58.1781 13.0161 GPRESSAVG: 152240 17.7514 -28.7096 169.864 -84.2166 12.7602 48.6353 129.44 63.7428 6.31313 TIMING: 152240 CPU: 480.133, 0.00308407/step Wall: 480.133, 0.00308407/step, 0.297921 hours remaining, 236.730469 MB of memory in use. ENERGY: 152240 4010.8870 20551.0636 14866.5218 230.4631 -202779.4611 2969.9440 107.8070 0.0000 52053.9816 -107988.7929 299.1549 -160042.7746 -107628.5231 299.8111 -161.6585 -141.4518 765538.3483 12.7700 12.2749 PRESSURE: 152280 -97.8297 87.455 46.773 82.6413 -67.8572 84.9028 25.1158 98.9633 492.76 GPRESSURE: 152280 -70.5187 33.3321 13.2893 10.1147 -0.33035 -33.5678 -36.3292 35.9495 480.267 PRESSAVG: 152280 -12.5497 -42.5639 125.437 -54.692 -33.7684 -38.2758 87.9648 -28.551 -47.1082 GPRESSAVG: 152280 -10.5731 -60.3995 130.842 -53.0396 -38.152 -35.9576 99.8361 -26.9365 -42.712 TIMING: 152280 CPU: 480.256, 0.00308152/step Wall: 480.256, 0.00308152/step, 0.297641 hours remaining, 236.730469 MB of memory in use. ENERGY: 152280 3991.7522 20507.0546 14896.8532 240.9312 -203040.8402 3219.3026 117.1125 0.0000 52097.9063 -107969.9277 299.4074 -160067.8340 -107609.3618 299.8631 109.0243 136.4727 764228.6873 -31.1421 -30.4790 LDB: ============= START OF LOAD BALANCING ============== 493.452 LDB: ============== END OF LOAD BALANCING =============== 493.452 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 493.453 PRESSURE: 152320 59.8483 -125.02 256.081 -89.2535 68.8667 -34.9541 201.825 -52.259 360.378 GPRESSURE: 152320 65.9188 41.9109 184.776 6.87497 154.472 -64.7262 245.081 -16.8067 342.409 PRESSAVG: 152320 6.63392 11.8956 140.149 33.97 5.62959 7.42547 100.465 9.771 15.5342 GPRESSAVG: 152320 12.4393 22.63 134.944 29.8402 5.09061 21.6571 103.636 -3.22329 9.31738 TIMING: 152320 CPU: 480.382, 0.00313552/step Wall: 480.382, 0.00313552/step, 0.302822 hours remaining, 237.023438 MB of memory in use. ENERGY: 152320 4063.1601 20537.2821 14847.7873 264.5639 -203229.5562 3099.3464 124.3415 0.0000 52240.4978 -108052.5772 300.2269 -160293.0750 -107694.9066 299.8702 163.0309 187.6002 764555.7984 9.2659 8.9491 PRESSURE: 152360 -191.566 4.64727 -65.2844 54.3628 -104.06 -122.658 -74.4857 -135.765 270.332 GPRESSURE: 152360 -189.868 96.4616 -48.6278 -38.7064 -92.6102 -2.61762 -37.5164 -120.938 340.927 PRESSAVG: 152360 -64.7212 -48.6666 43.8832 -0.5374 -12.0135 -44.8865 15.1657 -58.286 -21.9098 GPRESSAVG: 152360 -75.6561 -44.9474 47.5084 0.756955 -8.60434 -46.9391 9.54581 -55.2771 -15.2509 TIMING: 152360 CPU: 480.505, 0.00307438/step Wall: 480.505, 0.00307439/step, 0.296883 hours remaining, 237.281250 MB of memory in use. ENERGY: 152360 4097.6157 20407.4507 14887.9046 282.7109 -203094.1702 3217.3095 127.4237 0.0000 52131.2961 -107942.4590 299.5993 -160073.7551 -107585.8547 299.5750 -8.4312 19.4831 766269.7953 -32.8815 -33.1705 LDB: ============= START OF LOAD BALANCING ============== 493.762 LDB: Largest compute 7020 load 0.031043 is 15.9% of average load 0.195601 LDB: Average compute 0.004403 is 2.3% of average load 0.195601 LDB: TIME 493.765 LOAD: AVG 0.195601 MAX 0.216984 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.336 MB LDB: TIME 493.766 LOAD: AVG 0.195601 MAX 0.216984 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.336 MB LDB: TIME 493.766 LOAD: AVG 0.195601 MAX 0.216984 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.336 MB LDB: ============== END OF LOAD BALANCING =============== 493.768 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 493.773 PRESSURE: 152400 -125.975 -180.795 216.227 -147.531 -157.522 -234.18 198.107 -225.992 -120.6 GPRESSURE: 152400 -81.6318 -142.107 205.008 -1.04973 -107.081 -270.171 167.733 -204.206 -147.23 PRESSAVG: 152400 -15.1812 -74.7856 91.4842 -35.6802 27.2663 -27.9974 68.0909 -27.8391 -26.7015 GPRESSAVG: 152400 -17.0386 -84.0237 85.7452 -37.7273 30.3488 -33.7949 65.1684 -19.9403 -26.5711 TIMING: 152400 CPU: 480.64, 0.00338205/step Wall: 480.64, 0.00338205/step, 0.326556 hours remaining, 235.160156 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: 152400 4025.8237 20590.6508 14839.1921 245.3298 -202753.5887 2779.1516 132.8776 0.0000 52171.6424 -107968.9207 299.8311 -160140.5631 -107602.0925 299.7621 -134.6989 -111.9809 766250.2267 -4.8721 -4.4203 PRESSURE: 152440 170.129 -11.7301 -56.5357 1.47147 -9.99062 33.3905 -37.8934 36.2924 101.669 GPRESSURE: 152440 111.627 -163.117 -105.155 19.7796 42.9837 -40.7856 -8.62085 97.8598 170.997 PRESSAVG: 152440 -79.2536 -66.5553 -16.256 -48.9166 39.097 -18.5015 -15.7535 -9.09715 48.9635 GPRESSAVG: 152440 -75.6306 -56.9034 -11.8969 -46.2833 28.4277 -15.3433 -9.79464 -20.3761 54.3604 TIMING: 152440 CPU: 480.763, 0.00307886/step Wall: 480.763, 0.00307886/step, 0.297247 hours remaining, 235.160156 MB of memory in use. ENERGY: 152440 4071.6038 20621.1000 14861.6891 236.7241 -203311.1919 3293.4147 129.0615 0.0000 52220.6716 -107876.9271 300.1129 -160097.5987 -107525.0129 299.7822 87.2691 108.5357 765048.3913 2.9357 2.3858 PRESSURE: 152480 -183.348 -191.005 64.4378 -199.159 -411.349 -56.689 78.2735 -84.4094 -173.315 GPRESSURE: 152480 -128.874 -0.240427 15.8317 -197.075 -381.394 -107.7 46.6434 -115.784 -180.839 PRESSAVG: 152480 -73.542 -55.4441 -35.189 -52.4801 49.8279 27.4839 -10.0719 13.3022 65.5725 GPRESSAVG: 152480 -67.5462 -55.838 -35.9575 -55.305 56.226 18.1874 -22.3317 24.9131 55.3607 TIMING: 152480 CPU: 480.887, 0.00308294/step Wall: 480.887, 0.00308294/step, 0.297607 hours remaining, 235.160156 MB of memory in use. ENERGY: 152480 3953.0909 20716.9156 14805.1918 230.6259 -202913.0216 3010.7438 119.9028 0.0000 52174.8324 -107901.7184 299.8495 -160076.5508 -107545.0371 300.3794 -256.0042 -230.3689 766819.8320 13.9528 14.6801 PRESSURE: 152520 46.9462 185.238 -122.388 142.465 -323.618 269.818 -132.593 169.799 -420.698 GPRESSURE: 152520 0.920913 198.15 -144.727 168.656 -269.821 324.817 -113.355 307.517 -345.024 PRESSAVG: 152520 9.59066 60.3879 1.90692 35.5127 -75.5224 29.2957 -3.36825 -38.3875 11.6326 GPRESSAVG: 152520 2.66249 69.2897 2.41995 31.5687 -72.1768 31.8815 4.35697 -36.689 14.8617 TIMING: 152520 CPU: 481.01, 0.00307866/step Wall: 481.01, 0.00307866/step, 0.297159 hours remaining, 235.160156 MB of memory in use. ENERGY: 152520 3980.6909 20680.3165 14887.6359 239.2566 -202526.2191 2761.8031 118.8713 0.0000 52029.3071 -107828.3378 299.0131 -159857.6449 -107472.4757 299.8463 -232.4566 -204.6413 767167.0944 -18.0997 -18.2175 PRESSURE: 152560 26.9632 113.89 169.494 77.653 70.971 19.5108 145.7 -128.864 -306.353 GPRESSURE: 152560 106.614 158.762 197.479 -46.9776 84.6999 -12.0045 55.1124 -163.932 -320.155 PRESSAVG: 152560 -23.3939 5.49733 72.1268 -37.5062 20.658 67.1366 54.329 -71.1228 -23.5961 GPRESSAVG: 152560 -20.2745 -15.9149 70.8128 -37.9233 18.5436 71.8633 62.6836 -75.4618 -24.313 TIMING: 152560 CPU: 481.133, 0.00308068/step Wall: 481.133, 0.00308068/step, 0.29732 hours remaining, 235.160156 MB of memory in use. ENERGY: 152560 4012.2578 20583.9389 14843.0035 242.5229 -203103.9550 3204.0241 114.8380 0.0000 52372.5581 -107730.8118 300.9858 -160103.3699 -107364.5658 299.9261 -69.4728 -42.9473 766174.9015 -8.7774 -8.6813 PRESSURE: 152600 331.073 39.0911 -106.294 51.7103 -16.8986 1.50474 -135.176 -120.463 -151.667 GPRESSURE: 152600 356.325 -2.87938 -95.6796 187.205 -2.02046 10.6751 -52.1774 -42.4699 -108.934 PRESSAVG: 152600 50.2739 -22.1188 56.0354 -36.5657 76.6035 107.518 21.581 -24.7136 98.143 GPRESSAVG: 152600 49.6973 -15.7041 59.724 -22.91 78.0676 102.409 15.01 -24.8161 96.5263 TIMING: 152600 CPU: 481.256, 0.00308025/step Wall: 481.256, 0.00308025/step, 0.297244 hours remaining, 235.160156 MB of memory in use. ENERGY: 152600 3954.3821 20608.4081 14853.8894 260.2594 -202904.9577 3086.0209 124.7168 0.0000 52266.2832 -107750.9979 300.3750 -160017.2811 -107394.3339 300.5624 54.1690 81.7900 767925.8197 75.0068 74.7638 PRESSURE: 152640 198.744 -28.9209 143.344 -21.6464 198.831 192.565 170.84 134.954 119.592 GPRESSURE: 152640 257.81 -50.2978 70.2546 -59.3666 158.397 110.815 11.6556 119.215 181.669 PRESSAVG: 152640 70.4535 44.2648 -3.00684 60.4026 -129.781 134.632 -1.82676 37.2204 -85.4287 GPRESSAVG: 152640 76.4698 45.4671 -7.32916 53.2213 -141.944 131.339 -3.48096 28.3005 -78.6697 TIMING: 152640 CPU: 481.381, 0.00311935/step Wall: 481.381, 0.00311935/step, 0.300983 hours remaining, 235.199219 MB of memory in use. ENERGY: 152640 3891.2755 20444.4398 14890.7219 241.2479 -202986.7919 3196.2503 118.5939 0.0000 52329.4337 -107874.8289 300.7380 -160204.2627 -107502.7272 300.2567 172.3887 199.2920 767328.1626 -48.2520 -48.0481 PRESSURE: 152680 278.436 -243.673 143.074 -228.148 364.836 -38.1535 165.681 -57.2106 -20.6114 GPRESSURE: 152680 252.492 -117.347 163.019 -114.129 421.443 -46.9728 188.414 49.4799 45.3222 PRESSAVG: 152680 43.0153 3.13255 30.7863 7.95136 -70.8404 118.577 55.2446 70.3552 -37.0261 GPRESSAVG: 152680 36.2627 4.54639 30.4896 11.7521 -61.5879 124.853 53.6699 80.9218 -38.0148 TIMING: 152680 CPU: 481.504, 0.00308145/step Wall: 481.504, 0.00308145/step, 0.297292 hours remaining, 235.199219 MB of memory in use. ENERGY: 152680 3972.4481 20559.9406 14766.5990 250.8040 -203308.8714 3529.4509 125.4315 0.0000 52190.6412 -107913.5560 299.9403 -160104.1973 -107555.3191 299.7663 207.5537 239.7524 766427.0317 -21.6171 -21.1133 PRESSURE: 152720 -65.3162 55.3685 106.729 92.4117 16.8096 -40.982 155.729 -2.9213 -93.5325 GPRESSURE: 152720 41.8905 -117.605 165.383 131.243 -38.3135 -90.0182 48.6205 -72.1653 -69.5353 PRESSAVG: 152720 61.5685 -98.3713 117.618 -70.169 64.2322 9.20179 148.396 24.1341 58.9174 GPRESSAVG: 152720 64.3838 -101.968 121.088 -70.4881 58.4252 15.349 151.605 16.7678 60.5679 TIMING: 152720 CPU: 481.627, 0.0030825/step Wall: 481.627, 0.0030825/step, 0.297359 hours remaining, 235.199219 MB of memory in use. ENERGY: 152720 3969.7457 20502.8153 14829.4931 259.3709 -203093.9951 3379.1092 134.0711 0.0000 52187.6238 -107831.7659 299.9230 -160019.3896 -107466.9044 299.8847 -47.3464 -21.9861 767384.6585 61.5727 61.1256 PRESSURE: 152760 187.196 -125.145 -64.404 -92.9594 -194.942 -94.693 -46.6078 -88.6858 -378.068 GPRESSURE: 152760 183.161 -121.15 104.169 -33.0483 -65.4963 -69.6971 -183.827 -50.4508 -406.046 PRESSAVG: 152760 117.401 -34.1326 -126.054 8.20577 -89.2988 -29.1239 -88.8202 -10.0033 -45.7872 GPRESSAVG: 152760 113.879 -31.9483 -134.436 2.93327 -80.3913 -37.5005 -95.6731 -18.4552 -50.7422 TIMING: 152760 CPU: 481.752, 0.00311823/step Wall: 481.752, 0.00311823/step, 0.30077 hours remaining, 235.199219 MB of memory in use. ENERGY: 152760 3998.1359 20520.7448 14818.0905 242.7563 -202667.6682 2954.4493 113.9611 0.0000 52293.9610 -107725.5694 300.5341 -160019.5304 -107361.0717 299.9631 -128.6048 -96.1270 767372.0415 -5.8951 -5.7514 PRESSURE: 152800 -258.75 -117.367 -113.142 -96.9537 -237.745 -195.696 -129.09 -198.876 -331.706 GPRESSURE: 152800 -235.658 -100.123 -178.295 -159.855 -254.435 -190.05 -142.513 -118.17 -251.16 PRESSAVG: 152800 -42.431 -78.9871 25.9126 -56.1292 -21.4201 -20.037 10.1326 -17.0504 -27.049 GPRESSAVG: 152800 -45.6862 -75.3725 33.7932 -56.6121 -24.0793 -9.05584 18.3418 -13.1808 -20.9111 TIMING: 152800 CPU: 481.876, 0.00308924/step Wall: 481.876, 0.00308925/step, 0.297941 hours remaining, 235.199219 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: 152800 3950.6953 20615.4781 14899.2958 234.0958 -202729.9205 2914.4399 123.1464 0.0000 52252.5022 -107740.2670 300.2958 -159992.7692 -107383.8292 300.4816 -276.0669 -247.0843 768233.3602 -30.3000 -30.2255 PRESSURE: 152840 -185.805 3.68046 -135.343 8.89928 -136.196 -103.778 -156.778 -122.965 -266.372 GPRESSURE: 152840 -212.858 -9.04881 -33.485 18.6483 -17.4388 -208.759 -295.533 -235.011 -258.345 PRESSAVG: 152840 14.4423 -46.5333 25.4674 -35.242 -32.7561 -118.457 16.7835 -125.037 -22.83 GPRESSAVG: 152840 21.0835 -51.7177 23.0863 -30.4024 -34.7212 -132.992 5.4116 -119.587 -28.3973 TIMING: 152840 CPU: 481.998, 0.00306504/step Wall: 481.998, 0.00306504/step, 0.295572 hours remaining, 235.402344 MB of memory in use. ENERGY: 152840 4067.1213 20501.2668 14908.7127 248.2892 -202786.4830 3022.9595 116.7840 0.0000 52123.1434 -107798.2060 299.5524 -159921.3494 -107431.0259 300.3076 -196.1242 -162.8805 768235.1049 -13.7146 -14.0117 PRESSURE: 152880 -3.81782 -146.83 37.6007 -95.8095 -114.753 -131.151 -39.5563 -170.688 52.755 GPRESSURE: 152880 11.47 -110.345 12.0712 -120.803 -158.115 -34.9656 -32.1526 -90.2717 181.852 PRESSAVG: 152880 129.494 -97.9636 88.7468 -63.0919 -10.4322 19.6788 34.7378 -15.3541 -7.84287 GPRESSAVG: 152880 122.369 -92.8771 93.5822 -70.8301 -6.72546 26.8094 43.7279 -19.641 -2.80951 TIMING: 152880 CPU: 482.122, 0.00308834/step Wall: 482.122, 0.00308834/step, 0.297784 hours remaining, 235.402344 MB of memory in use. ENERGY: 152880 4039.6799 20429.0275 14817.5768 252.5184 -202656.6570 3038.5718 124.1178 0.0000 52150.1511 -107805.0137 299.7076 -159955.1648 -107449.6785 300.1306 -21.9387 11.7359 768725.6977 37.0730 37.6112 PRESSURE: 152920 -207.11 -235.142 114.798 -216.971 9.03789 223.245 12.0554 142.323 432.772 GPRESSURE: 152920 -132.495 -305.672 73.8682 -269.711 69.7691 116.403 -78.6619 86.2344 378.766 PRESSAVG: 152920 112.066 -114.974 56.3399 -76.9533 -31.8428 87.4543 -39.5318 28.1884 26.6258 GPRESSAVG: 152920 117.253 -115.977 55.629 -68.3189 -34.8249 79.0811 -39.5988 33.6045 22.0322 TIMING: 152920 CPU: 482.245, 0.00308867/step Wall: 482.245, 0.00308868/step, 0.297783 hours remaining, 235.402344 MB of memory in use. ENERGY: 152920 3926.1535 20414.1822 14884.7282 242.0967 -202462.9983 3034.1519 122.3276 0.0000 52051.3208 -107788.0374 299.1397 -159839.3582 -107416.8382 299.5265 78.2331 105.3467 769187.1862 35.6162 34.8201 PRESSURE: 152960 -305.037 -160.041 -160.545 -215.999 109.625 -38.2098 -186.979 -113.159 -73.4964 GPRESSURE: 152960 -321.167 -202.702 -38.9492 -116.109 123.101 -11.9192 -178.387 -43.0599 14.6386 PRESSAVG: 152960 -30.5972 -12.4826 27.4221 -33.8939 -93.2253 38.8232 -48.3305 -36.9187 -8.65621 GPRESSAVG: 152960 -32.4748 -16.6501 28.0646 -41.3117 -87.5955 44.6036 -54.2387 -40.3877 -12.0245 TIMING: 152960 CPU: 482.369, 0.00309871/step Wall: 482.369, 0.00309871/step, 0.298716 hours remaining, 235.402344 MB of memory in use. ENERGY: 152960 4044.7612 20472.7837 14825.2230 232.9284 -203186.0030 3277.8599 121.9369 0.0000 52398.4041 -107812.1057 301.1343 -160210.5098 -107444.1816 299.8361 -89.6360 -61.1424 768082.1705 -44.1596 -44.0316 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: 153000 218.068 -64.1187 201.335 -123.365 0.363607 141.324 258.034 22.2373 -258.481 GPRESSURE: 153000 264.372 -47.9241 109.701 -171.032 52.2434 -20.1668 247.141 110.34 -269.705 PRESSAVG: 153000 53.1849 -137.736 -12.7154 -195.002 44.6279 104.453 5.65914 12.174 105.222 GPRESSAVG: 153000 53.4078 -136.886 -25.3711 -186.394 42.246 96.722 16.8012 13.5909 105.626 TIMING: 153000 CPU: 482.538, 0.00421812/step Wall: 482.538, 0.00421812/step, 0.40658 hours remaining, 235.402344 MB of memory in use. ENERGY: 153000 4060.1431 20539.9470 14822.8613 246.5398 -203011.4661 3330.4454 126.1311 0.0000 52144.4489 -107740.9495 299.6749 -159885.3984 -107378.2104 300.0370 -13.3497 15.6368 767838.9527 67.6782 67.0934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 PRESSURE: 153040 -82.6617 -199.897 -205.528 -271.453 -67.1398 -46.7735 -79.3837 -168.593 -170.41 GPRESSURE: 153040 -61.1069 -290.124 -282.136 -271.044 -30.2905 -37.1248 -153.389 -145.217 -158.328 PRESSAVG: 153040 -8.78346 -57.0192 -73.8185 -127.086 -13.1607 93.516 21.5291 -36.2496 -39.8823 GPRESSAVG: 153040 -7.66705 -53.9604 -64.4958 -129.697 -18.7513 101.476 11.3879 -34.9451 -35.8278 TIMING: 153040 CPU: 482.664, 0.00315267/step Wall: 482.664, 0.00315267/step, 0.303847 hours remaining, 235.402344 MB of memory in use. ENERGY: 153040 4042.6327 20394.7643 14774.3103 254.3656 -202730.4690 3051.6851 139.9233 0.0000 52272.6575 -107800.1303 300.4117 -160072.7878 -107437.4995 300.2262 -106.7373 -83.2419 768218.4207 -20.6088 -20.7487 PRESSURE: 153080 -424.607 -41.8052 -28.7342 -129.831 314.386 184.947 86.0709 89.2323 -174.55 GPRESSURE: 153080 -387.177 -8.78204 -69.909 -66.6537 409.536 147.457 6.24399 48.8348 -201.383 PRESSAVG: 153080 -142.389 -99.8308 -98.1025 -176.785 95.8992 165.994 35.8909 47.8246 -3.36203 GPRESSAVG: 153080 -142.83 -101.088 -98.6631 -176.027 99.3111 165.373 41.1073 44.9958 -4.72685 TIMING: 153080 CPU: 482.788, 0.0030977/step Wall: 482.788, 0.0030977/step, 0.298515 hours remaining, 235.402344 MB of memory in use. ENERGY: 153080 3959.5372 20625.5109 14849.1390 233.8883 -202942.7261 3135.7956 135.4320 0.0000 52299.4503 -107703.9727 300.5657 -160003.4230 -107340.8210 300.2809 -94.9238 -59.6743 767462.3751 -16.6172 -16.0820 PRESSURE: 153120 -132.767 -206.584 -41.5141 -281.749 354.69 -34.2275 27.9154 -113.564 -39.8103 GPRESSURE: 153120 -115.677 -185.062 0.575756 -211.542 389.972 26.9667 -3.40146 -149.601 -24.5213 PRESSAVG: 153120 -67.6985 -38.0255 -179.085 -118.571 183.922 59.7124 -92.8833 -14.8364 -24.4188 GPRESSAVG: 153120 -67.5905 -35.5096 -178.988 -122.609 183.782 63.0457 -99.3709 -18.7675 -25.3493 TIMING: 153120 CPU: 482.911, 0.00308358/step Wall: 482.911, 0.00308359/step, 0.297121 hours remaining, 235.402344 MB of memory in use. ENERGY: 153120 3992.8080 20590.5208 14924.3541 245.0642 -203035.0733 3193.1196 128.5590 0.0000 52301.0895 -107659.5582 300.5751 -159960.6477 -107297.8842 300.2789 60.7042 83.2578 766859.5677 30.6014 30.2807 PRESSURE: 153160 86.9596 39.3873 43.6751 -33.5706 388.118 84.3776 124.69 -12.7044 195.81 GPRESSURE: 153160 168.495 31.2754 -36.7265 -83.0448 413.683 112.49 -7.20092 -73.0248 185.183 PRESSAVG: 153160 -1.35762 22.144 -61.2294 -50.5295 69.1513 -23.5167 10.5259 -118.885 -15.2009 GPRESSAVG: 153160 6.20195 20.2681 -62.8231 -54.4306 61.3582 -20.4711 14.9886 -121.624 -14.1755 TIMING: 153160 CPU: 483.036, 0.00310998/step Wall: 483.036, 0.00310997/step, 0.299629 hours remaining, 235.402344 MB of memory in use. ENERGY: 153160 3944.1487 20627.3339 14836.2579 254.8069 -203159.2458 3289.1561 127.5085 0.0000 52373.4992 -107706.5345 300.9912 -160080.0337 -107343.6479 300.6467 223.6292 255.7869 766162.2603 17.5309 17.7949 PRESSURE: 153200 105.567 -24.4695 -7.05313 -95.4696 -155.318 -23.6432 87.7486 -114.687 415.716 GPRESSURE: 153200 127.617 -1.48693 -21.2222 -43.9797 -73.587 47.0874 95.7157 -83.815 384.133 PRESSAVG: 153200 19.5764 68.2216 -67.7196 -8.64849 -62.2753 63.1904 23.0756 -27.8234 79.7561 GPRESSAVG: 153200 12.7217 79.3668 -71.9089 -3.82128 -57.1921 53.5014 32.6776 -15.0214 81.0189 TIMING: 153200 CPU: 483.161, 0.00311582/step Wall: 483.161, 0.00311582/step, 0.300158 hours remaining, 235.402344 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: 153200 3980.1289 20713.7349 14816.6141 222.0069 -203065.1618 3153.0247 132.3370 0.0000 52366.6258 -107680.6896 300.9517 -160047.3154 -107318.4913 301.1176 121.9883 146.0545 767033.0126 12.3524 12.1828 PRESSURE: 153240 -190.648 171.401 -230.996 136.463 -95.0076 115.216 -97.8079 23.999 -172.14 GPRESSURE: 153240 -121.559 129.196 -212.648 132.994 -125.239 141.483 -103.688 -25.0379 -137.846 PRESSAVG: 153240 96.3433 29.7125 -169.697 -23.4229 -73.2337 162.969 -59.1221 67.2782 -30.6788 GPRESSAVG: 153240 96.2501 20.8922 -164.479 -24.1701 -71.297 166.281 -60.4912 62.0424 -34.447 TIMING: 153240 CPU: 483.285, 0.00310386/step Wall: 483.285, 0.00310385/step, 0.29897 hours remaining, 235.402344 MB of memory in use. ENERGY: 153240 4005.8043 20587.5774 14773.3445 219.1347 -202746.6582 3007.3703 130.9236 0.0000 52225.0460 -107797.4575 300.1381 -160022.5035 -107434.5674 300.2642 -152.5985 -128.2146 766085.5162 -2.5231 -3.1646 PRESSURE: 153280 210.246 -107.957 -63.2357 -90.3537 -2.25971 190.135 80.1944 165.093 -300.509 GPRESSURE: 153280 176.641 -222.939 -19.011 -27.9527 59.495 105.735 178.692 192.627 -254.855 PRESSAVG: 153280 -14.2158 23.3443 -131.453 16.6164 -33.7516 163.054 18.6933 94.1715 6.85778 GPRESSAVG: 153280 -5.48061 16.3129 -139.048 16.2009 -38.0587 158.33 17.2903 95.9387 2.82373 TIMING: 153280 CPU: 483.409, 0.00310464/step Wall: 483.409, 0.00310465/step, 0.299012 hours remaining, 235.402344 MB of memory in use. ENERGY: 153280 4060.8636 20613.7140 14812.5104 260.1492 -203301.9577 3421.0925 121.5841 0.0000 52182.5718 -107829.4721 299.8940 -160012.0439 -107459.4184 299.8133 -30.8408 -6.2394 764664.0981 -13.7032 -13.5719 PRESSURE: 153320 -72.2098 49.0766 -302.785 67.9575 -100.767 -60.2109 -245.194 -38.7922 17.1257 GPRESSURE: 153320 -106.419 124.959 -339.12 123.159 -143.05 -122.032 -124.249 -33.6277 149.424 PRESSAVG: 153320 41.0603 -42.4183 -91.9282 -19.826 -19.9117 25.8858 15.1249 26.923 -13.6398 GPRESSAVG: 153320 26.4742 -39.9488 -91.0728 -21.4628 -15.8294 28.9491 20.3167 24.9199 -4.46992 TIMING: 153320 CPU: 483.534, 0.00311785/step Wall: 483.534, 0.00311785/step, 0.300249 hours remaining, 235.402344 MB of memory in use. ENERGY: 153320 3964.2887 20636.7221 14810.5636 252.0209 -202818.4006 2998.2928 123.2070 0.0000 52228.2838 -107805.0217 300.1567 -160033.3055 -107442.6604 300.4928 -51.9505 -33.3486 765292.1684 2.5029 2.0583 PRESSURE: 153360 171.566 -80.619 68.6176 -93.7825 334.964 -116.917 77.9803 -36.1397 242.716 GPRESSURE: 153360 254.18 22.6169 133.208 -224.991 323.254 -117.236 48.9771 -40.2078 265.296 PRESSAVG: 153360 -67.5196 28.3211 -124.065 37.0783 78.6885 -95.0819 -90.3865 -45.37 -23.6534 GPRESSAVG: 153360 -57.4684 40.8401 -129.036 32.4259 74.004 -101.625 -95.1742 -40.2393 -27.0057 TIMING: 153360 CPU: 483.657, 0.00309692/step Wall: 483.657, 0.00309692/step, 0.298199 hours remaining, 235.472656 MB of memory in use. ENERGY: 153360 3984.3939 20689.3917 14780.7759 230.7338 -203058.8553 3219.0603 121.7942 0.0000 52192.4800 -107840.2254 299.9509 -160032.7054 -107486.8328 300.4761 249.7487 280.9099 763987.5928 -4.1615 -3.4900 PRESSURE: 153400 138.129 146.058 -248.079 108.769 -49.6974 146.333 -299.667 246.52 189.343 GPRESSURE: 153400 162.836 93.4698 -203.229 93.5538 -43.3136 80.6412 -291.455 147.645 246.316 PRESSAVG: 153400 -102.927 24.2947 -21.0474 -7.18609 -7.0881 -46.2705 -37.3327 52.4413 56.2249 GPRESSAVG: 153400 -110.979 15.5083 -8.31394 -6.18618 -6.39759 -40.6768 -38.3672 43.988 62.1928 TIMING: 153400 CPU: 483.783, 0.00312873/step Wall: 483.783, 0.00312874/step, 0.301228 hours remaining, 235.472656 MB of memory in use. ENERGY: 153400 3960.3409 20550.9374 14826.5013 248.1237 -203142.5301 3113.7732 125.5147 0.0000 52491.2480 -107826.0909 301.6679 -160317.3390 -107472.4260 300.3407 92.5917 121.9460 764893.9771 -17.9301 -18.3946 PRESSURE: 153440 -25.3567 11.5886 -17.2923 -26.0579 -180.755 -161.271 -128.063 -79.7563 -377.589 GPRESSURE: 153440 -63.2668 -22.8307 101.88 -73.3185 -61.8073 -105.141 -83.1182 -189.95 -359.276 PRESSAVG: 153440 23.6967 5.83521 105.192 -35.4394 -32.9879 31.5803 19.7719 127.885 17.969 GPRESSAVG: 153440 28.5379 2.625 104.12 -25.7613 -26.5383 37.8196 27.3793 131.917 7.06038 TIMING: 153440 CPU: 483.906, 0.00309398/step Wall: 483.906, 0.00309398/step, 0.297847 hours remaining, 235.472656 MB of memory in use. ENERGY: 153440 3971.5915 20611.3405 14858.2824 265.0873 -202697.2328 2822.4391 122.5559 0.0000 52309.2979 -107736.6383 300.6223 -160045.9362 -107367.5181 300.5002 -194.5667 -161.4499 765699.1760 2.8926 3.0200 PRESSURE: 153480 -106.165 66.2763 -237.146 7.23621 278.333 43.4017 -319.686 130.878 245.965 GPRESSURE: 153480 0.302731 46.3594 -378.017 90.853 232.514 -4.05028 -263.018 184.324 266.763 PRESSAVG: 153480 105.774 142.111 42.8186 89.4113 -1.19099 38.7092 -66.1169 124.459 -15.1987 GPRESSAVG: 153480 107.485 137.1 34.6191 88.566 -6.54661 28.8565 -74.4486 128.605 -11.4803 TIMING: 153480 CPU: 484.031, 0.00311774/step Wall: 484.031, 0.00311774/step, 0.3001 hours remaining, 235.472656 MB of memory in use. ENERGY: 153480 4077.1809 20686.6160 14814.4606 238.2114 -203095.4540 3289.3021 115.9281 0.0000 52079.4574 -107794.2975 299.3014 -159873.7549 -107436.0792 300.4462 139.3775 166.5264 764793.3402 29.7949 29.8195 PRESSURE: 153520 198.041 114.594 318.525 103.745 -159.447 43.4176 253.428 82.211 -179.451 GPRESSURE: 153520 173.587 247.243 319.977 132 -85.9816 18.7853 184.078 33.8574 -167.886 PRESSAVG: 153520 -4.95935 134.963 106.992 98.0959 122.17 -17.0061 38.3929 54.1234 38.6912 GPRESSAVG: 153520 -7.9667 146.891 118.21 87.5608 122.026 -2.01164 38.9722 45.5955 40.3948 TIMING: 153520 CPU: 484.155, 0.00310536/step Wall: 484.155, 0.00310536/step, 0.298873 hours remaining, 235.472656 MB of memory in use. ENERGY: 153520 4018.0599 20503.0754 14840.9204 247.9043 -203360.8912 3365.6345 115.8583 0.0000 52473.8900 -107795.5485 301.5682 -160269.4384 -107433.5017 300.5853 -46.9524 -26.7601 764703.2478 51.9674 51.4846 PRESSURE: 153560 -4.98789 -151.854 -254.884 -92.2061 128.62 47.2164 -289.043 -10.1012 -173.236 GPRESSURE: 153560 13.5918 -166.786 -101.089 -149.287 154.93 74.042 -313.352 3.35593 -101.339 PRESSAVG: 153560 -7.56365 -36.5693 65.3848 -5.51829 -43.4208 3.11926 22.5276 -14.507 11.4678 GPRESSAVG: 153560 -8.57528 -30.8779 69.1721 -2.91671 -44.1298 -5.22824 15.6173 -12.9733 14.1185 TIMING: 153560 CPU: 484.281, 0.00314061/step Wall: 484.281, 0.00314061/step, 0.302231 hours remaining, 235.472656 MB of memory in use. ENERGY: 153560 4045.6989 20511.4195 14867.8038 241.9335 -203194.4995 3342.8236 130.7916 0.0000 52207.7962 -107846.2323 300.0389 -160054.0285 -107503.6886 300.5519 -16.5348 22.3941 764832.1088 -13.1722 -12.8622 PRESSURE: 153600 124.577 -304.2 -62.6585 -213.787 21.8811 -20.3373 -85.1442 -121.34 434.814 GPRESSURE: 153600 234.017 -225.397 -56.4816 -127.448 -31.4472 32.0928 -46.1234 -97.2253 448.009 PRESSAVG: 153600 -18.2589 -76.3607 -35.4053 9.54649 -20.0131 165.631 -69.6566 74.952 -7.92346 GPRESSAVG: 153600 -15.8293 -87.7966 -42.7171 19.1441 -18.92 166.718 -63.7873 75.2854 -12.9825 TIMING: 153600 CPU: 484.404, 0.00307293/step Wall: 484.404, 0.00307293/step, 0.295684 hours remaining, 235.472656 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: 153600 3924.9725 20615.9160 14829.2166 287.9212 -203249.0340 3250.4147 133.5340 0.0000 52408.7118 -107798.3473 301.1936 -160207.0591 -107434.4186 301.1682 193.7572 216.8595 763781.3156 -15.3985 -15.9106 PRESSURE: 153640 127.081 -123.937 -388.508 -87.5406 89.1767 250.228 -403.439 217.655 58.8779 GPRESSURE: 153640 220.9 -166.11 -371.475 -65.1374 96.195 328.221 -459.985 229.715 52.8285 PRESSAVG: 153640 -14.9677 -159.957 -10.2338 -95.943 80.6017 56.4227 -21.0821 -11.7297 -11.3746 GPRESSAVG: 153640 -10.0683 -158.096 -8.62608 -99.3702 77.8826 57.4259 -33.9745 -12.4718 -14.3266 TIMING: 153640 CPU: 484.527, 0.00307665/step Wall: 484.527, 0.00307665/step, 0.296008 hours remaining, 235.472656 MB of memory in use. ENERGY: 153640 4051.2000 20519.5463 14784.1066 262.4591 -203125.1835 3059.2864 127.4178 0.0000 52508.9998 -107812.1673 301.7699 -160321.1671 -107443.4320 300.9557 91.7117 123.3078 763612.9643 18.0865 17.8292 PRESSURE: 153680 143.896 -98.407 -136.032 -123.62 38.2923 41.0988 -140.813 31.5193 276.099 GPRESSURE: 153680 162.267 87.4243 -189.331 -77.2106 92.4895 155.934 -131.462 -22.9846 270.225 PRESSAVG: 153680 -41.0363 -29.0862 -91.9905 -23.7236 102.164 93.1486 -108.506 65.2226 3.00316 GPRESSAVG: 153680 -48.1662 -33.5526 -94.4539 -25.7308 105.48 97.3271 -94.6115 72.3999 8.51432 TIMING: 153680 CPU: 484.652, 0.00311722/step Wall: 484.652, 0.00311721/step, 0.299876 hours remaining, 235.472656 MB of memory in use. ENERGY: 153680 4047.2672 20585.5317 14809.4893 246.8168 -203015.7195 3123.6789 117.8517 0.0000 52313.5590 -107771.5250 300.6467 -160085.0840 -107401.8359 300.2814 152.7625 174.9939 764064.5205 21.3771 21.9429 PRESSURE: 153720 101.006 -176.261 -28.9425 -197.525 -138.202 -340.004 17.2446 -275.479 299.83 GPRESSURE: 153720 113.32 -196.371 -36.1137 -282.714 -66.9591 -288.483 -51.8127 -249.928 295.553 PRESSAVG: 153720 22.6388 -37.3767 64.9824 -63.9755 -1.93295 -44.504 86.7012 -5.72001 35.0267 GPRESSAVG: 153720 24.2203 -31.7888 65.6617 -63.7755 1.96985 -52.0313 70.3131 -16.6388 28.0323 TIMING: 153720 CPU: 484.775, 0.00309397/step Wall: 484.775, 0.00309398/step, 0.297606 hours remaining, 235.472656 MB of memory in use. ENERGY: 153720 4008.0831 20480.1548 14870.9192 235.4348 -202670.7771 2901.4255 122.6089 0.0000 52206.3754 -107845.7752 300.0308 -160052.1506 -107479.7344 300.2256 87.5446 113.9714 766156.0098 18.5775 18.0742 PRESSURE: 153760 -327.675 27.0166 14.0159 22.1018 -120.352 214.58 53.9345 256.821 150.898 GPRESSURE: 153760 -226.259 -6.72428 -30.9306 16.2462 -94.5671 258.529 -1.38212 230.547 124.424 PRESSAVG: 153760 -88.268 79.6169 -90.4906 58.2413 49.2653 -105.724 -37.2248 -45.382 -46.1019 GPRESSAVG: 153760 -81.2367 69.4727 -91.6278 60.1883 41.6111 -108.307 -31.4844 -47.8568 -46.6418 TIMING: 153760 CPU: 484.899, 0.00308768/step Wall: 484.899, 0.00308768/step, 0.296967 hours remaining, 235.472656 MB of memory in use. ENERGY: 153760 4032.6033 20622.6245 14749.0600 240.5073 -202583.4326 2817.2975 119.8245 0.0000 52111.9006 -107889.6149 299.4878 -160001.5155 -107523.8881 299.8619 -99.0429 -65.4675 764810.4883 -28.3682 -28.7558 PRESSURE: 153800 -21.0227 51.2777 -27.8147 58.6489 -208.999 -117.434 -44.9162 -156.664 -121.493 GPRESSURE: 153800 29.7899 95.9724 -110.729 128.749 -167.886 -123.173 97.8624 -220.952 -141.736 PRESSAVG: 153800 33.9402 27.7942 -69.6442 38.8969 -118.733 -4.03523 -68.6854 -5.32471 -14.9974 GPRESSAVG: 153800 22.7448 39.0068 -64.2127 44.138 -114.816 6.00944 -56.6192 -1.96698 -8.59209 TIMING: 153800 CPU: 485.023, 0.00310775/step Wall: 485.023, 0.00310774/step, 0.298861 hours remaining, 235.472656 MB of memory in use. ENERGY: 153800 4051.4245 20583.0296 14829.2751 231.5270 -202415.8718 2629.6197 120.1290 0.0000 51961.4760 -108009.3906 298.6233 -159970.8666 -107652.0466 299.2146 -117.1715 -93.2775 765766.5191 -33.2635 -33.5544 PRESSURE: 153840 -280.092 -14.3625 97.3635 -48.3992 -90.8776 -46.5074 86.8929 -202.014 -61.1955 GPRESSURE: 153840 -136.179 -84.751 0.441441 -97.0701 -165.907 -116.772 133.568 -200.118 -54.0904 PRESSAVG: 153840 -15.6594 95.7714 -53.7155 72.1388 -37.5316 46.3795 -64.9525 -51.7369 19.4354 GPRESSAVG: 153840 -6.79478 93.8693 -60.217 65.0713 -43.5779 33.8936 -69.3509 -47.8944 18.442 TIMING: 153840 CPU: 485.148, 0.00311528/step Wall: 485.148, 0.00311528/step, 0.299552 hours remaining, 235.472656 MB of memory in use. ENERGY: 153840 4038.0299 20720.0725 14828.6888 252.3501 -202994.9369 2953.0272 122.7464 0.0000 52039.4689 -108040.5532 299.0715 -160080.0221 -107676.1678 299.4292 -144.0552 -118.7258 765284.6564 -11.2519 -10.6436 PRESSURE: 153880 110.338 -128.192 -68.1247 -172.381 -488.557 171.474 -64.8905 -32.478 -146.37 GPRESSURE: 153880 109.39 120.345 -45.9167 -204.646 -394.865 178.021 -22.5102 -109.771 -161.996 PRESSAVG: 153880 59.7254 55.6269 28.381 21.3918 -56.4508 88.9401 21.6497 -84.3911 -36.1559 GPRESSAVG: 153880 50.283 54.0235 33.123 24.122 -50.1485 93.7625 35.3787 -83.2065 -33.7248 TIMING: 153880 CPU: 485.272, 0.00309476/step Wall: 485.272, 0.00309476/step, 0.297544 hours remaining, 235.472656 MB of memory in use. ENERGY: 153880 3987.6728 20564.5208 14864.8194 259.0245 -202955.6053 2811.8898 123.1379 0.0000 52167.2350 -108177.3052 299.8058 -160344.5401 -107811.7994 299.9060 -174.8629 -149.1569 766093.3425 -10.9604 -11.1968 PRESSURE: 153920 34.2605 -155.739 -189.477 -183.282 -319.167 380.502 -204.579 220.074 173.996 GPRESSURE: 153920 71.1599 -317.101 -129.231 -123.862 -257.948 388.182 -214.634 161.892 169.328 PRESSAVG: 153920 106.279 48.8803 54.676 6.72479 10.4884 189.066 53.4594 -5.22581 30.0468 GPRESSAVG: 153920 111.352 39.597 56.2695 -0.336908 6.17526 191.212 46.355 -10.1022 28.6982 TIMING: 153920 CPU: 485.396, 0.0031001/step Wall: 485.396, 0.0031001/step, 0.298023 hours remaining, 235.472656 MB of memory in use. ENERGY: 153920 4020.6610 20625.6445 14820.1983 226.3321 -203186.2325 3263.1005 125.0445 0.0000 52000.1849 -108105.0666 298.8458 -160105.2515 -107740.6024 299.1712 -36.9700 -5.8202 764725.0005 48.9379 48.7418 PRESSURE: 153960 207.791 69.4789 43.0784 48.2066 86.8727 285.301 33.0563 260.559 -498.541 GPRESSURE: 153960 264.318 186.97 36.8906 68.9059 100.809 330.072 6.72909 132.917 -488.246 PRESSAVG: 153960 120.351 -0.459681 -34.3928 -18.3922 -66.3017 193.748 -66.2883 98.2194 -7.07588 GPRESSAVG: 153960 119.43 10.4112 -30.1696 -19.2739 -65.9075 192.924 -78.084 93.9441 -5.04529 TIMING: 153960 CPU: 485.519, 0.00309443/step Wall: 485.519, 0.00309442/step, 0.297443 hours remaining, 235.472656 MB of memory in use. ENERGY: 153960 3980.9303 20559.0720 14870.9148 232.7024 -202807.2033 2903.6549 117.7689 0.0000 52039.8302 -108102.3299 299.0736 -160142.1601 -107735.5643 299.6290 -67.9591 -41.0398 764910.0453 15.6578 16.1590 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 -130.467 -50.013 -84.3797 -29.9612 116.656 82.0534 -62.0564 110.975 301.033 GPRESSURE: 154000 -40.1192 -114.567 -15.9607 -11.5303 161.807 112.563 50.6617 96.5299 236.699 PRESSAVG: 154000 76.1513 14.4318 6.94409 9.11014 -91.3334 48.5303 29.4085 52.179 49.9936 GPRESSAVG: 154000 75.8589 8.11887 1.53603 24.1724 -86.2598 61.2776 34.6836 51.6041 44.9739 TIMING: 154000 CPU: 485.68, 0.00400759/step Wall: 485.68, 0.00400759/step, 0.385174 hours remaining, 235.472656 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: 154000 3954.9133 20626.7361 14866.9996 235.2208 -203001.3646 3086.7872 125.8215 0.0000 51956.1009 -108148.7851 298.5924 -160104.8860 -107787.0089 299.2081 95.7405 119.4622 764310.8582 11.6038 11.5243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 PRESSURE: 154040 73.9719 -136.35 23.5003 -85.4823 -250.084 31.7281 58.0616 -13.449 -122.782 GPRESSURE: 154040 121.935 -2.12125 -67.9067 -13.5776 -299.487 -12.2564 15.1872 -155.357 -43.6234 PRESSAVG: 154040 71.5392 -40.7751 76.1799 2.86622 30.867 71.3522 109.929 72.4776 0.31977 GPRESSAVG: 154040 71.5368 -40.605 74.7086 -2.83096 25.82 56.4533 111.005 71.4029 5.8845 TIMING: 154040 CPU: 485.806, 0.00315949/step Wall: 485.806, 0.00315949/step, 0.303627 hours remaining, 235.472656 MB of memory in use. ENERGY: 154040 3960.3760 20484.5868 14851.7348 231.0643 -202848.6326 2947.5202 125.9394 0.0000 52017.4165 -108229.9945 298.9448 -160247.4110 -107860.7863 298.7015 -99.6314 -73.7251 765094.7971 34.2420 34.4138 PRESSURE: 154080 111.412 40.3895 187.045 115.535 -106.023 -13.3342 182.102 -78.423 171.361 GPRESSURE: 154080 28.3391 48.2637 132.011 121.83 32.1045 4.89653 146.484 -25.9862 204.923 PRESSAVG: 154080 35.2514 -56.7079 33.3993 6.30646 11.1989 28.9921 43.4725 -26.3472 -8.26028 GPRESSAVG: 154080 32.0738 -52.6685 26.6572 8.14173 15.5555 32.5814 42.554 -11.1227 -9.2019 TIMING: 154080 CPU: 485.929, 0.00308116/step Wall: 485.929, 0.00308116/step, 0.296066 hours remaining, 235.472656 MB of memory in use. ENERGY: 154080 4045.4989 20488.2588 14906.9362 247.9680 -202959.0488 2797.7730 115.7566 0.0000 52086.3142 -108270.5431 299.3408 -160356.8573 -107914.5517 298.5570 58.9165 88.4557 765725.5637 12.7300 12.8091 PRESSURE: 154120 365.336 -238.385 -245.121 -186.628 169.826 -23.8215 -224.838 -47.0874 463.81 GPRESSURE: 154120 408.391 -156.21 -246.746 -144.271 155.915 -25.2765 -127.302 -195.295 523.54 PRESSAVG: 154120 18.3178 34.6096 -36.2632 97.3071 -58.9304 11.08 -30.677 -29.6279 -14.4167 GPRESSAVG: 154120 18.5518 34.6588 -39.3587 91.2542 -59.0037 5.11074 -21.7501 -34.3315 -13.9214 TIMING: 154120 CPU: 486.052, 0.00307304/step Wall: 486.052, 0.00307304/step, 0.295251 hours remaining, 235.472656 MB of memory in use. ENERGY: 154120 3992.6654 20452.2002 14777.4532 255.6657 -202955.2082 3061.8526 117.7420 0.0000 52130.2403 -108167.3888 299.5932 -160297.6290 -107796.5430 298.8292 332.9907 362.6156 765380.6835 -18.3431 -18.1244 PRESSURE: 154160 513.941 62.2626 -189.544 103.271 269.997 30.57 -193.234 83.727 298.446 GPRESSURE: 154160 466.685 30.9509 -120.051 138.574 356.297 50.2102 -221.911 -107.527 330.379 PRESSAVG: 154160 15.8239 -30.8972 -114.281 13.8615 -30.8621 -95.7818 -90.9965 -84.8714 15.4103 GPRESSAVG: 154160 16.4109 -29.3632 -104.368 11.0851 -32.5629 -94.5271 -91.9339 -85.5148 16.4644 TIMING: 154160 CPU: 486.175, 0.00308062/step Wall: 486.175, 0.00308062/step, 0.295945 hours remaining, 235.472656 MB of memory in use. ENERGY: 154160 4011.7326 20566.7698 14860.9309 256.1632 -203135.4388 3209.9268 116.8241 0.0000 51984.4157 -108128.6757 298.7552 -160113.0914 -107776.4272 299.7439 360.7945 384.4537 764505.7804 0.1240 0.1041 PRESSURE: 154200 -86.2807 -8.926 58.6623 -1.68482 147.863 -16.8435 33.1394 -34.7349 -193.454 GPRESSURE: 154200 -22.8042 52.5433 -19.3883 38.34 147.019 -59.4252 15.9614 -62.6256 -168.684 PRESSAVG: 154200 -84.141 78.4763 76.5813 105.841 61.3802 -35.4623 42.1403 -22.7816 12.7103 GPRESSAVG: 154200 -83.8762 88.1297 69.7866 111.119 61.5766 -37.6482 34.7494 -21.9498 10.8957 TIMING: 154200 CPU: 486.298, 0.00306685/step Wall: 486.298, 0.00306686/step, 0.294589 hours remaining, 235.472656 MB of memory in use. ENERGY: 154200 3935.2345 20574.6414 14824.2027 250.3888 -202585.3313 2667.5071 108.2923 0.0000 51998.6634 -108226.4011 298.8370 -160225.0645 -107867.6408 299.0761 -43.9573 -14.8233 765757.1628 -3.3502 -3.8013 PRESSURE: 154240 -58.5395 15.3428 183.744 2.81241 -116.721 -211.767 159.716 -194.614 104.637 GPRESSURE: 154240 -72.5631 34.054 205.499 3.61184 -20.0122 -237.434 165.726 -140.204 94.8002 PRESSAVG: 154240 59.5071 29.7131 1.93417 18.3786 -1.37387 -64.6774 -11.4478 -54.8988 48.7524 GPRESSAVG: 154240 63.7285 12.6277 8.60229 23.9105 1.04866 -54.9342 -9.85485 -56.1413 42.4893 TIMING: 154240 CPU: 486.421, 0.00308361/step Wall: 486.421, 0.00308361/step, 0.296163 hours remaining, 235.472656 MB of memory in use. ENERGY: 154240 3950.4573 20607.1460 14844.8480 234.3010 -202845.7598 3058.8088 115.3213 0.0000 51827.7039 -108207.1734 297.8545 -160034.8774 -107856.4936 298.4577 -23.5413 0.7417 766478.6343 35.6286 35.7555 PRESSURE: 154280 -206.735 47.7465 68.1879 42.385 -65.9719 95.7383 -5.75406 50.7461 24.2313 GPRESSURE: 154280 -112.724 -104.789 113.309 20.0568 -147.292 26.7048 64.294 -89.9737 97.9211 PRESSAVG: 154280 8.40076 -73.7282 62.881 -78.175 -75.0447 63.5277 9.32114 60.9243 -27.5859 GPRESSAVG: 154280 7.1807 -66.3744 61.0348 -83.2408 -77.4856 46.0905 11.7646 59.0725 -24.1789 TIMING: 154280 CPU: 486.544, 0.00305461/step Wall: 486.544, 0.0030546/step, 0.293344 hours remaining, 235.472656 MB of memory in use. ENERGY: 154280 3956.6333 20479.0833 14798.9859 242.8004 -203131.8506 3059.6581 119.1231 0.0000 52313.9156 -108161.6509 300.6488 -160475.5664 -107790.9904 299.0653 -82.8252 -54.0317 765975.9748 -31.4099 -31.4946 PRESSURE: 154320 216.144 15.0103 -0.577379 -8.73903 -41.4573 66.7368 -41.5492 -46.0407 143.488 GPRESSURE: 154320 376.575 36.272 86.1785 66.7768 -126.2 95.0332 -151.984 -26.4988 141.881 PRESSAVG: 154320 142.986 10.8348 43.1878 -6.93107 -47.8109 12.8981 -22.8926 -70.6852 -2.97021 GPRESSAVG: 154320 141.955 7.4607 47.2381 -8.85905 -48.5049 27.9792 -30.6979 -69.9342 -0.255249 TIMING: 154320 CPU: 486.667, 0.0030824/step Wall: 486.667, 0.0030824/step, 0.295979 hours remaining, 235.472656 MB of memory in use. ENERGY: 154320 3983.5339 20521.0516 14914.6303 252.7259 -203483.4193 3444.5637 121.2709 0.0000 52202.7183 -108042.9246 300.0097 -160245.6430 -107673.6853 299.4289 106.0581 130.7519 765599.5514 30.7350 31.0648 PRESSURE: 154360 -102.952 47.0902 34.7124 -13.9112 201.106 317.589 115.421 157.893 -83.9026 GPRESSURE: 154360 -149.061 58.8343 41.3293 -65.6966 302.078 238.991 166.212 87.7919 -79.5877 PRESSAVG: 154360 -19.689 -25.2757 56.4734 -68.545 41.6162 210.039 71.397 78.0103 34.6439 GPRESSAVG: 154360 -18.5843 -26.3173 51.6 -65.0417 38.5 201.201 77.5207 78.5815 34.7164 TIMING: 154360 CPU: 486.79, 0.00306559/step Wall: 486.79, 0.00306559/step, 0.29433 hours remaining, 235.472656 MB of memory in use. ENERGY: 154360 4010.7156 20567.6624 14888.1647 266.3151 -202862.3677 2996.7818 124.6126 0.0000 51933.3203 -108074.7952 298.4615 -160008.1155 -107713.6134 299.3370 4.7503 24.4763 766150.0715 18.8570 18.2107 PRESSURE: 154400 -70.1955 -12.9829 39.0724 -125.567 -110.929 -7.93561 144.633 -94.4964 -281.051 GPRESSURE: 154400 -46.6829 -21.9987 -3.58088 -123.721 -79.2685 97.2494 82.177 28.7505 -258.482 PRESSAVG: 154400 -54.282 -22.9588 11.0024 -103.156 73.7993 152.01 107.554 14.6076 -14.9542 GPRESSAVG: 154400 -53.4565 -16.4051 12.7201 -111.727 78.2165 157.746 99.5241 16.6738 -17.191 TIMING: 154400 CPU: 486.914, 0.00310566/step Wall: 486.914, 0.00310566/step, 0.298144 hours remaining, 235.472656 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: 154400 3988.3868 20628.1591 14798.4070 233.1161 -202772.5863 2993.1380 119.1819 0.0000 51982.8284 -108029.3689 298.7460 -160012.1973 -107671.4216 299.2795 -154.0584 -128.1446 765810.7778 1.5211 2.5230 PRESSURE: 154440 -390.942 -19.5345 -39.3938 -160.207 -200.572 76.5407 69.5361 30.3856 128.812 GPRESSURE: 154440 -360.134 11.4524 -18.411 -160.485 -157.125 98.8237 330.317 2.81991 129.601 PRESSAVG: 154440 -12.409 -31.2278 -44.8566 -162.729 1.05646 80.1179 66.2317 23.7213 45.5022 GPRESSAVG: 154440 -9.51053 -26.558 -53.4782 -163.816 -4.94087 78.3181 78.2422 21.6596 47.7677 TIMING: 154440 CPU: 487.037, 0.00308408/step Wall: 487.037, 0.00308408/step, 0.296037 hours remaining, 235.472656 MB of memory in use. ENERGY: 154440 4016.2259 20500.4651 14858.3147 234.7395 -202573.5219 2784.5043 121.7208 0.0000 51904.3019 -108153.2496 298.2947 -160057.5515 -107784.6884 298.8694 -154.2338 -129.2194 766230.1803 11.3832 11.1054 PRESSURE: 154480 -159.948 -190.987 106.896 -250.427 -73.1198 55.1381 153.516 66.3039 -102.627 GPRESSURE: 154480 -45.1459 -135.254 31.7562 -209.918 -149.495 6.75998 167.766 -68.6665 -64.7161 PRESSAVG: 154480 -37.6513 -66.6814 -18.09 -169.526 -26.4149 -80.2693 62.909 -95.0459 10.5834 GPRESSAVG: 154480 -45.8515 -78.5072 -9.74403 -164.469 -17.0036 -82.5025 54.289 -97.4216 10.3078 TIMING: 154480 CPU: 487.162, 0.00311484/step Wall: 487.162, 0.00311484/step, 0.298956 hours remaining, 235.472656 MB of memory in use. ENERGY: 154480 4019.6566 20428.5540 14831.8773 256.0667 -203253.0862 3187.9456 111.6983 0.0000 52274.0412 -108143.2465 300.4196 -160417.2877 -107781.9937 299.4883 -111.8983 -86.4523 765245.7962 -17.8276 -17.5157 PRESSURE: 154520 153.593 -218.043 -144.282 -186.786 -240.484 2.97251 -145.327 48.445 -227.145 GPRESSURE: 154520 163.083 -194.946 -107.313 -253.044 -107.944 -36.8587 -228.193 -36.3749 -288.011 PRESSAVG: 154520 -3.14758 -37.6264 -42.8891 -50.3038 17.4366 -47.759 -15.3247 -25.3066 -10.3486 GPRESSAVG: 154520 3.51421 -28.8438 -45.8583 -57.8748 9.6058 -49.1515 -20.3324 -23.2462 -10.3763 TIMING: 154520 CPU: 487.286, 0.00311908/step Wall: 487.286, 0.00311908/step, 0.299328 hours remaining, 235.472656 MB of memory in use. ENERGY: 154520 3958.0768 20558.2878 14849.1304 252.0823 -203167.6595 3218.6069 115.5058 0.0000 52098.5169 -108117.4526 299.4109 -160215.9695 -107769.0986 299.5037 -104.6789 -77.6239 765727.7138 1.3135 0.9146 PRESSURE: 154560 356.349 -132.989 405.553 -56.1348 261.953 -80.8319 327.809 3.54148 110.843 GPRESSURE: 154560 353.451 -158.474 342.689 -8.55418 340.947 -159.35 302.535 -52.6975 119.106 PRESSAVG: 154560 167.407 -81.9496 35.9585 -17.6279 -105.86 -101.447 -17.7124 -26.9446 8.3201 GPRESSAVG: 154560 163.084 -85.831 32.7819 -12.8222 -98.286 -98.3164 -8.12183 -29.7935 4.46961 TIMING: 154560 CPU: 487.41, 0.0030785/step Wall: 487.41, 0.0030785/step, 0.295399 hours remaining, 235.472656 MB of memory in use. ENERGY: 154560 3984.3377 20498.9526 14803.1249 227.5828 -203245.1846 3210.7719 123.8317 0.0000 52240.5125 -108156.0704 300.2269 -160396.5830 -107789.7725 299.1010 243.0486 271.1681 765467.0159 23.2891 23.0893 PRESSURE: 154600 190.208 -143.058 -57.7254 -82.7821 -102.392 -199.544 -133.46 -167.747 -81.6987 GPRESSURE: 154600 294.325 -35.0747 -55.387 -20.0686 -78.3738 -228.153 -72.5619 -124.497 -141.001 PRESSAVG: 154600 104.213 -108.223 86.6705 -43.17 87.4672 -145.968 12.5025 -88.9284 -85.9555 GPRESSAVG: 154600 102.815 -107.602 96.7036 -31.439 87.2914 -146.369 5.23434 -79.0466 -84.55 TIMING: 154600 CPU: 487.534, 0.00311785/step Wall: 487.534, 0.00311786/step, 0.299141 hours remaining, 235.472656 MB of memory in use. ENERGY: 154600 4044.5149 20564.0894 14797.5418 243.0929 -202895.3359 3133.7183 140.4289 0.0000 51822.7822 -108149.1677 297.8262 -159971.9499 -107801.0092 299.7620 2.0391 24.9834 765550.8641 35.2415 35.1855 PRESSURE: 154640 74.8176 20.0746 101.249 65.609 -163.068 -15.0558 53.3347 -31.772 -71.7994 GPRESSURE: 154640 -25.829 1.64014 129.883 132.421 -61.3283 -89.6541 20.8197 12.1538 26.0755 PRESSAVG: 154640 34.6778 -18.0032 1.87183 38.2382 -21.1945 -7.83633 -65.0867 -4.16551 10.1055 GPRESSAVG: 154640 33.3661 -20.1482 2.89514 32.1388 -20.8208 -9.78206 -56.0834 -9.12173 11.8261 TIMING: 154640 CPU: 487.658, 0.00308372/step Wall: 487.658, 0.00308371/step, 0.295831 hours remaining, 235.472656 MB of memory in use. ENERGY: 154640 3945.1131 20410.4916 14873.8373 242.1564 -202969.7213 3037.9204 128.2545 0.0000 52198.7277 -108133.2205 299.9868 -160331.9481 -107760.8527 299.4607 -53.3500 -20.3606 765781.7172 7.8629 8.1238 PRESSURE: 154680 6.9271 -156.98 -1.66931 -126.749 -254.693 210.981 -55.551 200.562 -0.981176 GPRESSURE: 154680 99.1765 -1.76091 -16.0123 -72.9865 -262.509 195.54 -45.8287 39.0159 -9.69809 PRESSAVG: 154680 158.256 27.3627 88.1443 65.2552 -126.82 -38.8519 47.3685 -59.7308 37.4049 GPRESSAVG: 154680 166.021 27.1353 77.8791 65.5413 -135.639 -31.8553 49.5639 -70.1181 37.7002 TIMING: 154680 CPU: 487.781, 0.0030786/step Wall: 487.781, 0.0030786/step, 0.295306 hours remaining, 235.472656 MB of memory in use. ENERGY: 154680 4018.6342 20523.5674 14796.4361 247.9604 -203059.5680 3094.8173 119.0905 0.0000 52144.2151 -108114.8470 299.6735 -160259.0621 -107762.9914 300.1375 -82.9158 -57.6768 765804.2329 22.9468 22.6940 PRESSURE: 154720 -248.145 140.811 250.501 119.322 -141.94 -12.9666 167.077 37.3139 -122.925 GPRESSURE: 154720 -237.261 70.2552 184.403 92.3024 -90.0046 9.37165 178.38 37.3554 -96.7787 PRESSAVG: 154720 150.611 16.2825 114.87 26.0293 -179.995 -112.178 32.4109 -80.3435 -14.8637 GPRESSAVG: 154720 138.948 26.4657 124.791 12.3049 -168.517 -114.426 21.3851 -67.0504 -15.043 TIMING: 154720 CPU: 487.904, 0.00309148/step Wall: 487.904, 0.00309148/step, 0.296508 hours remaining, 235.472656 MB of memory in use. ENERGY: 154720 3974.4204 20478.2108 14907.9640 259.7778 -202812.1284 2922.0173 115.9720 0.0000 52119.5478 -108034.2183 299.5318 -160153.7661 -107663.9973 299.4102 -171.0033 -141.3482 766429.1995 -14.7494 -14.8707 PRESSURE: 154760 187.531 168.711 14.9529 139.551 -203.232 -34.6881 -46.5487 -34.7524 164.631 GPRESSURE: 154760 249.434 135.308 -42.2476 172.867 -149.825 -30.0399 -1.49168 156.982 123.329 PRESSAVG: 154760 13.1068 79.8019 100.078 49.4378 6.24814 60.3904 29.4176 87.8612 80.0199 GPRESSAVG: 154760 18.7556 67.3467 95.9675 60.2166 0.692752 58.0023 37.4535 78.2205 79.8124 TIMING: 154760 CPU: 488.028, 0.00307723/step Wall: 488.028, 0.00307723/step, 0.295106 hours remaining, 235.472656 MB of memory in use. ENERGY: 154760 3944.3753 20378.5732 14850.8075 247.5487 -202923.2842 3005.7225 115.2730 0.0000 52315.7496 -108065.2344 300.6593 -160380.9840 -107695.1194 299.2368 49.6433 74.3125 765144.9973 33.1250 33.0869 PRESSURE: 154800 -132.524 30.5173 100.838 -2.28776 -345.094 263.511 112.765 210.12 -436.229 GPRESSURE: 154800 -38.5511 11.9334 159.648 -143.705 -316.932 233.732 -59.942 124.692 -466.481 PRESSAVG: 154800 56.1733 29.6097 19.5081 -4.06863 -16.3085 127.006 -3.20685 94.6486 -34.4433 GPRESSAVG: 154800 59.1143 38.1666 21.3596 -1.56171 -14.8556 135.582 -17.2439 86.5636 -36.8885 TIMING: 154800 CPU: 488.151, 0.00309515/step Wall: 488.151, 0.00309516/step, 0.296791 hours remaining, 235.472656 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: 154800 4038.9200 20570.9981 14931.0714 257.7594 -202747.3395 2672.8966 117.4956 0.0000 52010.3721 -108147.8262 298.9043 -160158.1984 -107774.8250 299.8264 -304.6156 -273.9881 765057.0956 1.8072 2.4567 PRESSURE: 154840 -190.177 -128.211 9.6587 -131.669 -140.33 -39.6764 83.148 -87.8592 -25.1888 GPRESSURE: 154840 -65.8337 -84.9767 88.5467 -75.6556 -192.648 43.4076 144.652 -91.0228 -25.3811 PRESSAVG: 154840 -21.5378 12.6057 50.3082 -5.95066 -48.8659 27.4762 97.6249 -21.4178 13.4429 GPRESSAVG: 154840 -22.0818 12.3224 45.8764 -9.67656 -46.2341 19.5785 107.11 -3.12396 11.5891 TIMING: 154840 CPU: 488.275, 0.00309524/step Wall: 488.275, 0.00309524/step, 0.296764 hours remaining, 235.472656 MB of memory in use. ENERGY: 154840 3994.9040 20453.9535 14781.2043 248.2098 -203004.9519 3058.6132 119.0500 0.0000 52190.3900 -108158.6271 299.9389 -160349.0172 -107793.8764 299.7750 -118.5653 -94.6208 764812.9931 -18.9869 -18.9089 PRESSURE: 154880 -53.7217 148.722 89.8738 158.183 -85.3031 -328.895 177.551 -371.918 95.2142 GPRESSURE: 154880 -64.8448 93.4159 -10.9057 167.474 58.4499 -365.512 293.939 -329.745 51.4277 PRESSAVG: 154880 48.8273 23.0167 23.602 19.1617 -39.0287 -20.4006 115.976 -73.4176 26.0111 GPRESSAVG: 154880 49.0647 15.2152 22.3162 28.457 -46.6379 -25.9192 115.386 -78.118 33.5862 TIMING: 154880 CPU: 488.399, 0.00308973/step Wall: 488.399, 0.00308973/step, 0.296202 hours remaining, 235.472656 MB of memory in use. ENERGY: 154880 3977.9407 20404.1919 14801.3661 255.3253 -202958.0261 3094.2384 118.2066 0.0000 52043.9395 -108262.8175 299.0972 -160306.7570 -107897.4398 299.3461 -14.6035 15.0109 765175.4415 11.9366 12.0043 PRESSURE: 154920 -40.3372 53.2375 -80.3424 111.196 50.2238 -142.867 -20.7956 -143.453 378.939 GPRESSURE: 154920 38.8969 106.513 13.1838 162.537 73.6077 -107.99 4.49051 -157.272 336.105 PRESSAVG: 154920 -8.61415 135.632 -67.9265 171.206 16.591 -68.5335 5.97671 -88.0733 -13.6052 GPRESSAVG: 154920 -11.2713 134.062 -64.031 170.966 21.8041 -62.9093 7.75929 -98.4501 -15.4988 TIMING: 154920 CPU: 488.522, 0.00309037/step Wall: 488.522, 0.00309037/step, 0.296229 hours remaining, 235.472656 MB of memory in use. ENERGY: 154920 3982.1536 20368.6698 14852.7500 231.1560 -203154.1779 3307.4797 128.4345 0.0000 52079.4190 -108204.1154 299.3011 -160283.5343 -107847.5155 299.2070 129.6086 149.5365 765378.5206 -1.8761 -1.6554 PRESSURE: 154960 129.244 27.5296 89.4837 90.6552 280.15 12.6939 88.3072 94.6947 -206.064 GPRESSURE: 154960 182.927 -1.14884 82.2454 118.446 279.491 -5.48864 -132.117 33.6439 -202.282 PRESSAVG: 154960 37.6314 -82.3676 -68.8065 -15.5556 14.4005 -84.003 -37.7717 -52.0753 21.0673 GPRESSAVG: 154960 41.6134 -80.8749 -70.3371 -13.3836 13.5063 -93.0783 -45.2796 -37.1288 15.7223 TIMING: 154960 CPU: 488.646, 0.00308538/step Wall: 488.646, 0.00308538/step, 0.295717 hours remaining, 235.472656 MB of memory in use. ENERGY: 154960 3980.3934 20544.9783 14799.3372 225.7350 -203494.6295 3635.4975 119.3108 0.0000 52020.0755 -108169.3017 298.9601 -160189.3772 -107804.1095 298.8554 67.7766 86.7119 765584.1862 24.3664 23.6140 WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155000 -120.263 11.3965 -82.3922 40.0828 187.238 -278.241 -97.1637 -125.214 166.477 GPRESSURE: 155000 -75.2442 -56.7545 0.687323 -32.5409 179.978 -320.262 -21.0313 36.8999 216.805 PRESSAVG: 155000 -54.7304 -41.2099 -29.8574 -2.76439 -4.2065 -78.4061 -38.5479 35.3134 6.04192 GPRESSAVG: 155000 -51.056 -42.8772 -23.1401 -17.7311 -4.65949 -69.7702 -35.2485 35.7542 4.19427 TIMING: 155000 CPU: 488.778, 0.00331317/step Wall: 488.778, 0.00331317/step, 0.317512 hours remaining, 235.472656 MB of memory in use. ENERGY: 155000 3902.0898 20568.1294 14820.7045 241.1366 -202913.1308 3226.5879 120.1190 0.0000 51812.8165 -108221.5471 297.7690 -160034.3636 -107858.8033 298.9806 77.8170 107.1795 767079.3524 -17.6316 -17.1737 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 PRESSURE: 155040 -93.8404 183.619 167.697 175.362 -142.499 -146.665 183.726 42.0389 325.021 GPRESSURE: 155040 -2.3428 223.127 210.62 80.9407 -150.005 -140.737 244.134 4.81231 308.576 PRESSAVG: 155040 -99.6937 -13.661 13.8429 3.71774 166.341 -191.766 10.4339 -7.61164 -34.4314 GPRESSAVG: 155040 -109.267 -3.93029 13.1184 4.5883 163.795 -187.126 16.5345 -21.926 -22.951 TIMING: 155040 CPU: 488.918, 0.00349954/step Wall: 488.918, 0.00349954/step, 0.335334 hours remaining, 235.472656 MB of memory in use. ENERGY: 155040 3958.4783 20592.6394 14719.0303 245.5442 -202941.9901 3155.1944 126.6824 0.0000 51886.9351 -108257.4860 298.1949 -160144.4211 -107890.0024 298.0303 29.5606 52.0761 766536.7860 10.7387 10.5256 PRESSURE: 155080 98.043 -76.3062 -144.241 -124.898 407.315 -287.284 -66.3832 -178.371 138.318 GPRESSURE: 155080 157.868 -11.2222 -170.439 -58.4666 435.891 -220.09 -50.8643 -289.111 147.792 PRESSAVG: 155080 -47.6093 25.8222 -7.13731 -4.36324 29.7758 -285.568 40.591 -143.639 30.4593 GPRESSAVG: 155080 -48.6583 16.4496 -18.2332 0.784069 33.116 -290.615 36.9679 -126.564 26.6013 TIMING: 155080 CPU: 489.043, 0.00312538/step Wall: 489.043, 0.00312538/step, 0.299446 hours remaining, 235.472656 MB of memory in use. ENERGY: 155080 4011.3438 20530.6207 14763.2558 248.9844 -202625.6321 2889.1852 111.6172 0.0000 51788.4112 -108282.2137 297.6287 -160070.6250 -107924.8830 298.4017 214.5589 247.1839 766271.1223 4.2086 3.6863 PRESSURE: 155120 -280.489 316.061 -194.599 314.524 -325.804 -12.5204 -182.155 -21.1676 -47.5542 GPRESSURE: 155120 -184.498 234.067 -180.858 185.999 -382.132 -80.451 -205.518 -71.0806 -23.6255 PRESSAVG: 155120 -12.0328 61.6399 -182.148 26.2892 64.6083 -116.641 -135.654 -65.8934 28.3993 GPRESSAVG: 155120 -7.49295 63.4366 -182.577 30.6375 58.1211 -115.357 -132.867 -74.8001 30.7363 TIMING: 155120 CPU: 489.168, 0.00311046/step Wall: 489.168, 0.00311046/step, 0.297982 hours remaining, 235.472656 MB of memory in use. ENERGY: 155120 3986.4661 20410.7542 14764.1510 268.3958 -203086.0232 3055.8723 108.7109 0.0000 52116.8993 -108374.7737 299.5165 -160491.6730 -108008.0812 298.4719 -217.9490 -196.7519 766094.0848 26.9916 27.1215 PRESSURE: 155160 -52.3505 -73.3217 199.735 -66.7351 -213.241 154.617 164.31 79.0658 192.921 GPRESSURE: 155160 -60.383 -40.2678 167.383 -54.0191 -60.0393 165.751 177.296 -6.14087 130.692 PRESSAVG: 155160 -33.8331 -55.6279 54.4088 -48.8867 61.7123 34.4209 41.7324 -15.243 -13.4337 GPRESSAVG: 155160 -33.9831 -56.1777 57.4757 -51.5188 66.7769 38.2482 33.2085 -18.6886 -18.8151 TIMING: 155160 CPU: 489.292, 0.00311544/step Wall: 489.292, 0.00311544/step, 0.298424 hours remaining, 235.472656 MB of memory in use. ENERGY: 155160 4015.9252 20547.8009 14746.5020 268.9890 -202980.9823 3092.2032 117.1431 0.0000 51928.7146 -108263.7044 298.4350 -160192.4190 -107907.6598 298.9390 -24.2237 3.4233 766180.3188 4.8152 4.6596 PRESSURE: 155200 114.735 -122.402 37.7631 -109.787 164.252 220.533 4.31316 177.934 285.194 GPRESSURE: 155200 116.87 -135.25 77.7738 -72.8776 180.363 223.084 -128.999 195.036 323.318 PRESSAVG: 155200 -10.3087 17.093 116.375 29.7071 -61.6314 40.0734 76.9563 -23.48 57.337 GPRESSAVG: 155200 -13.2331 21.9641 116.022 27.962 -62.9223 43.2061 80.2808 -10.2417 60.0306 TIMING: 155200 CPU: 489.417, 0.00310929/step Wall: 489.417, 0.00310929/step, 0.297801 hours remaining, 235.472656 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: 155200 3971.6911 20434.7313 14794.9785 267.4022 -203236.4371 3335.8822 117.0085 0.0000 52000.1647 -108314.5785 298.8457 -160314.7432 -107952.2753 298.4881 188.0601 206.8502 765787.3782 -4.8677 -5.3749 PRESSURE: 155240 105.765 -125.989 -65.697 -83.92 206.414 -52.0342 -105.407 -120.14 -211.507 GPRESSURE: 155240 162.491 -243.418 44.422 49.6108 268.278 27.1184 -129.64 -21.8152 -252.503 PRESSAVG: 155240 59.8606 -135.288 51.8936 -112.911 53.2867 22.3956 18.6618 -24.5057 19.0838 GPRESSAVG: 155240 62.6661 -141.584 52.8254 -115.161 54.6598 15.1299 28.1675 -28.4829 14.3257 TIMING: 155240 CPU: 489.54, 0.00307983/step Wall: 489.54, 0.00307983/step, 0.294945 hours remaining, 235.472656 MB of memory in use. ENERGY: 155240 4060.8429 20468.4412 14749.5019 260.4372 -203366.5386 3474.2580 118.9639 0.0000 52027.0069 -108207.0866 298.9999 -160234.0935 -107846.1987 299.1018 33.5572 59.4224 765086.0946 44.0770 43.8839 PRESSURE: 155280 -235.321 -142.358 -76.6792 -91.6645 -328.07 145.258 -90.7421 34.5951 174.751 GPRESSURE: 155280 -255.88 -110.847 -87.0494 -70.7074 -206.913 86.3175 -32.2763 -13.3695 151.706 PRESSAVG: 155280 -82.8041 -136.464 70.5409 -78.703 0.0651307 118.705 49.4044 25.6185 -34.6686 GPRESSAVG: 155280 -81.6236 -131.103 72.93 -65.6443 0.361189 120.355 45.6168 18.2891 -35.911 TIMING: 155280 CPU: 489.663, 0.00308077/step Wall: 489.663, 0.00308077/step, 0.295 hours remaining, 235.472656 MB of memory in use. ENERGY: 155280 4032.5592 20516.4767 14796.2015 242.3686 -203017.7670 3114.3256 127.3500 0.0000 51994.2084 -108194.2770 298.8114 -160188.4854 -107832.7713 298.9651 -129.5466 -103.6956 766544.7223 -39.1359 -39.0578 PRESSURE: 155320 -14.1928 -30.8951 74.3358 11.985 -110.946 -33.0002 80.2102 -85.222 -212.188 GPRESSURE: 155320 54.4458 -114.138 90.6787 -88.8102 -90.7543 -2.03583 110.195 -80.0363 -209.168 PRESSAVG: 155320 58.3798 0.14129 72.1108 35.5782 -93.5379 -75.4589 73.0327 -167.84 6.6682 GPRESSAVG: 155320 55.3024 -1.37751 70.0932 30.8621 -93.4419 -76.9497 66.4883 -169.584 9.58741 TIMING: 155320 CPU: 489.787, 0.00308367/step Wall: 489.787, 0.00308367/step, 0.295245 hours remaining, 235.472656 MB of memory in use. ENERGY: 155320 3991.1482 20512.0933 14771.1019 252.1436 -202980.6816 3079.3015 126.3220 0.0000 51996.8072 -108251.7639 298.8264 -160248.5711 -107882.5140 299.2765 -112.4423 -81.8254 766133.1506 -9.4966 -9.5173 PRESSURE: 155360 -137.106 92.2503 -143.544 113.234 -123.786 16.519 -153.071 -37.7757 -46.9857 GPRESSURE: 155360 -11.911 262.46 -212.908 163.413 -193.079 42.3466 -68.5744 -88.1454 -36.8642 PRESSAVG: 155360 82.9029 47.1746 -23.8588 87.9926 -42.3482 -25.784 -22.0756 -63.0972 0.494836 GPRESSAVG: 155360 87.0553 50.2996 -17.5743 81.249 -43.6747 -24.8909 -20.5776 -61.6667 -2.58663 TIMING: 155360 CPU: 489.911, 0.00311032/step Wall: 489.911, 0.00311031/step, 0.297761 hours remaining, 235.472656 MB of memory in use. ENERGY: 155360 3933.8824 20468.0022 14804.4548 230.3289 -202818.0795 2852.6878 118.8647 0.0000 52131.9674 -108277.8914 299.6031 -160409.8588 -107908.0579 299.3140 -102.6260 -80.6182 766717.9164 13.6832 13.5980 PRESSURE: 155400 -134.907 144.435 -37.3393 128.164 -515.242 -116.868 -64.7572 -150.575 231.296 GPRESSURE: 155400 -70.3341 56.764 -131.968 149.151 -425.656 -68.4291 -71.9478 -288.475 153.923 PRESSAVG: 155400 68.6796 72.5651 -72.4723 69.0593 -125.82 18.2557 -91.5766 -31.0141 9.4776 GPRESSAVG: 155400 63.7951 80.8002 -80.8283 69.5206 -120.317 15.2282 -89.1582 -42.0806 6.85773 TIMING: 155400 CPU: 490.036, 0.00311608/step Wall: 490.036, 0.00311608/step, 0.298278 hours remaining, 235.472656 MB of memory in use. ENERGY: 155400 3980.8438 20356.3820 14718.8323 255.3971 -202555.7323 2903.3064 126.1334 0.0000 51878.1971 -108336.6402 298.1447 -160214.8373 -107968.9211 298.6721 -139.6176 -114.0227 767184.8096 -15.8875 -16.5546 PRESSURE: 155440 464.977 -120.056 -70.2744 -140.641 205.924 2.34901 -151.249 6.93569 590.215 GPRESSURE: 155440 445.591 -164.026 -84.5737 -36.4073 297.785 130.185 -56.8903 3.57409 599.4 PRESSAVG: 155440 21.2879 54.646 5.62028 32.2816 -104.683 -76.2983 -54.9333 -73.2411 13.0611 GPRESSAVG: 155440 23.8879 45.3721 10.3373 25.6485 -114.018 -71.4334 -55.2265 -48.3115 20.013 TIMING: 155440 CPU: 490.159, 0.00307794/step Wall: 490.159, 0.00307794/step, 0.294593 hours remaining, 235.472656 MB of memory in use. ENERGY: 155440 3938.1249 20426.9202 14754.2082 245.1228 -202995.1389 3211.3977 123.7576 0.0000 51846.6241 -108448.9834 297.9633 -160295.6075 -108087.9456 298.6350 420.3719 447.5918 765210.1724 -23.4445 -23.3724 PRESSURE: 155480 58.7667 46.582 -99.6647 54.7576 -70.0416 327.18 -125.333 324.635 -221.211 GPRESSURE: 155480 45.9249 44.7424 14.4491 -8.13173 23.4799 201.8 -129.239 252.985 -212.203 PRESSAVG: 155480 -36.8511 -20.3497 1.24886 -24.1603 5.04427 -4.73622 -56.1462 -6.7519 36.0578 GPRESSAVG: 155480 -38.1369 -20.3671 4.41714 -15.6756 12.8 -7.2186 -64.9944 -23.0785 28.1652 TIMING: 155480 CPU: 490.282, 0.00309192/step Wall: 490.282, 0.00309192/step, 0.295897 hours remaining, 235.472656 MB of memory in use. ENERGY: 155480 3948.2727 20451.8989 14800.7519 237.1405 -202846.3818 2785.1612 111.5958 0.0000 52083.3064 -108428.2542 299.3235 -160511.5606 -108066.2157 298.2199 -77.4954 -47.5992 766129.2371 1.4170 0.9428 PRESSURE: 155520 -28.6356 -113.133 63.9489 -37.0443 -216.913 -217.237 19.901 -275.64 -58.4268 GPRESSURE: 155520 -40.8394 -56.3317 13.2544 -19.6043 -170.247 -79.0802 6.20699 -197.637 -9.53685 PRESSAVG: 155520 137.55 8.93378 -0.100532 55.2844 -75.4534 -138.051 -25.1427 -170.197 -64.012 GPRESSAVG: 155520 138.978 2.60788 -0.413677 48.1953 -81.2037 -140.689 -22.91 -165.058 -58.8397 TIMING: 155520 CPU: 490.406, 0.00308326/step Wall: 490.406, 0.00308325/step, 0.295033 hours remaining, 235.472656 MB of memory in use. ENERGY: 155520 4050.6689 20549.5266 14766.8849 258.2589 -202816.3329 3090.3428 107.8039 0.0000 51612.4861 -108380.3607 296.6177 -159992.8468 -108007.9595 298.1674 -101.3250 -73.5409 765489.7990 -0.6384 -0.3550 PRESSURE: 155560 77.4053 -282.189 -24.5665 -203.956 -92.5682 171.996 -56.1739 110.839 -238.92 GPRESSURE: 155560 110.72 -144.061 9.43268 -252.594 -123.743 215.82 -5.52054 -48.7475 -167.088 PRESSAVG: 155560 16.4359 -148.702 79.1895 -72.8397 -21.4454 91.9072 33.5777 36.4027 -32.7552 GPRESSAVG: 155560 11.1905 -134.463 76.2592 -60.273 -21.9149 98.2152 37.0681 32.232 -26.9222 TIMING: 155560 CPU: 490.529, 0.00308169/step Wall: 490.529, 0.00308169/step, 0.29485 hours remaining, 235.472656 MB of memory in use. ENERGY: 155560 3967.5699 20493.2304 14865.2044 253.3271 -203389.1233 3200.3716 128.9206 0.0000 52052.2705 -108428.2288 299.1451 -160480.4993 -108067.0759 298.4340 -84.6942 -60.0369 765318.5110 -12.5882 -12.5489 PRESSURE: 155600 206.677 -301.098 147.463 -222.909 252.668 -289.031 164.842 -372.177 128.827 GPRESSURE: 155600 217.359 -332.346 143.147 -187.399 329.188 -126.157 1.80779 -249.554 124.944 PRESSAVG: 155600 -0.254755 -178.799 20.2362 -98.5062 -26.6295 27.5288 2.22239 -44.4535 -29.0392 GPRESSAVG: 155600 4.78512 -184.272 25.2847 -101.592 -25.4057 26.7535 -7.28243 -36.6733 -35.7957 TIMING: 155600 CPU: 490.653, 0.00309878/step Wall: 490.653, 0.00309878/step, 0.29645 hours remaining, 235.472656 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: 155600 3953.0770 20417.1559 14784.4504 236.3263 -203187.8906 3199.1155 135.0902 0.0000 52057.3547 -108405.3206 299.1743 -160462.6753 -108028.5516 298.7705 196.0574 223.8306 765947.1434 -18.6412 -18.8054 PRESSURE: 155640 -171.72 -152.824 -168.739 -72.2915 114.715 -18.0436 -115.613 -17.4782 410.065 GPRESSURE: 155640 -35.3278 -97.1959 -210.498 12.428 154.71 -110.141 -55.5069 -130.928 325.192 PRESSAVG: 155640 40.9465 -105.853 39.0087 -33.5024 44.2934 2.14828 75.104 -47.613 17.5056 GPRESSAVG: 155640 40.12 -105.933 27.7339 -36.4087 44.6075 -1.68527 82.9936 -56.1058 18.2467 TIMING: 155640 CPU: 490.777, 0.00309685/step Wall: 490.777, 0.00309685/step, 0.296231 hours remaining, 235.472656 MB of memory in use. ENERGY: 155640 3952.9099 20507.1228 14823.6318 255.1272 -202935.6601 2972.4146 124.8083 0.0000 51880.3359 -108419.3096 298.1570 -160299.6455 -108047.7456 298.4449 117.6867 148.1911 766101.7985 34.2485 34.3248 PRESSURE: 155680 -219.766 68.8088 -21.2559 149.812 -318.728 -89.8114 36.0809 24.1218 -86.708 GPRESSURE: 155680 -244.65 -68.2276 -72.4619 114.036 -224.974 35.5107 109.707 27.6083 -71.6431 PRESSAVG: 155680 -60.1882 -166.704 12.7247 -76.2579 57.4358 -20.4727 71.8595 33.0351 -25.6869 GPRESSAVG: 155680 -63.406 -176.479 21.7695 -70.0754 60.4952 -19.3588 74.3066 41.6482 -24.6963 TIMING: 155680 CPU: 490.901, 0.00311361/step Wall: 490.901, 0.00311361/step, 0.297799 hours remaining, 235.472656 MB of memory in use. ENERGY: 155680 3949.2173 20453.0905 14774.1148 231.8152 -202419.8222 2454.0396 127.3982 0.0000 52095.7455 -108334.4010 299.3950 -160430.1466 -107974.3797 298.2514 -208.4006 -180.4222 767128.9280 -9.4798 -9.2024 PRESSURE: 155720 6.17622 -109.38 -102.309 -75.4828 327.553 215.471 -58.1733 331.252 -84.4554 GPRESSURE: 155720 -38.3281 -50.721 -50.1208 -44.0687 389.814 269.763 -26.1885 228.16 -9.89615 PRESSAVG: 155720 89.2668 -9.74426 54.7379 55.0584 -29.759 -34.0705 104.202 110.2 -61.0802 GPRESSAVG: 155720 90.1801 -7.81133 49.8448 53.6906 -31.7484 -32.3578 115.502 98.8747 -60.3057 TIMING: 155720 CPU: 491.026, 0.00311062/step Wall: 491.026, 0.00311062/step, 0.297479 hours remaining, 235.472656 MB of memory in use. ENERGY: 155720 4041.3685 20406.1199 14763.5078 244.1142 -203251.3853 3120.3677 125.9631 0.0000 52299.7399 -108250.2041 300.5673 -160549.9440 -107882.0340 299.4518 83.0914 113.8631 764733.3590 -0.5241 -0.6247 PRESSURE: 155760 -33.7759 52.9825 -85.5221 5.33555 -91.9983 -32.5022 -5.17879 -34.362 30.9862 GPRESSURE: 155760 11.7467 -11.0636 -157.114 7.79016 -118.957 48.0688 -2.2582 -43.5473 87.0308 PRESSAVG: 155760 10.8373 27.002 -40.036 13.7984 -31.0923 46.2518 35.1389 101.029 -11.8468 GPRESSAVG: 155760 14.1418 24.8035 -35.5732 14.4568 -29.6319 40.5333 17.4273 110.43 -15.375 TIMING: 155760 CPU: 491.15, 0.00310987/step Wall: 491.15, 0.00310987/step, 0.297373 hours remaining, 235.472656 MB of memory in use. ENERGY: 155760 4031.9288 20544.7458 14766.6375 256.8725 -202933.5754 2780.2767 110.5336 0.0000 52048.7730 -108393.8075 299.1250 -160442.5805 -108027.1165 298.9810 -31.5960 -6.7266 764690.8120 -10.7006 -10.2884 PRESSURE: 155800 15.2858 -37.7627 133.128 -80.5458 -127.177 114.475 221.314 46.2616 317.686 GPRESSURE: 155800 13.0165 60.1051 202.226 -86.355 -46.0603 107.507 139.61 38.7352 328.777 PRESSAVG: 155800 74.5518 10.0059 -20.6532 -47.102 21.3312 80.8738 66.686 44.3188 36.0732 GPRESSAVG: 155800 81.5308 10.9471 -26.7935 -52.3278 16.7197 88.6102 66.089 32.0478 33.1066 TIMING: 155800 CPU: 491.274, 0.00310131/step Wall: 491.274, 0.00310131/step, 0.29652 hours remaining, 235.472656 MB of memory in use. ENERGY: 155800 3972.1215 20526.9653 14766.9987 258.7887 -203423.6868 3296.2701 110.7195 0.0000 52102.4324 -108389.3907 299.4334 -160491.8231 -108030.7091 299.0973 68.5982 98.5778 765991.6499 43.9854 43.7857 PRESSURE: 155840 296.059 42.4416 -105.059 -17.4905 125.048 -41.7524 -4.99558 -101.565 351.302 GPRESSURE: 155840 310.049 95.1463 -50.2991 5.0217 218.943 -72.4197 85.3518 -21.0822 352.93 PRESSAVG: 155840 75.4042 14.6039 21.3502 -31.1569 -13.279 -0.905786 113.245 -81.2165 -22.6583 GPRESSAVG: 155840 65.0937 25.6521 21.5453 -24.8888 -9.10772 -5.49438 119.842 -69.1454 -17.6063 TIMING: 155840 CPU: 491.399, 0.00312408/step Wall: 491.399, 0.00312408/step, 0.298662 hours remaining, 235.472656 MB of memory in use. ENERGY: 155840 3981.2445 20488.4809 14833.2395 240.6833 -203623.8537 3519.3937 108.8126 0.0000 52190.5455 -108261.4537 299.9398 -160451.9992 -107898.9764 299.1797 257.4694 293.9741 764878.9056 13.1556 12.7932 PRESSURE: 155880 -115.098 78.9101 32.0869 12.0125 -380.207 160.095 54.1348 128.613 -184.142 GPRESSURE: 155880 -204.155 -20.2666 -67.4143 -97.2915 -287.334 131.324 55.737 74.2489 -118.464 PRESSAVG: 155880 -9.67593 31.644 -24.4535 -35.1419 -85.1804 97.0405 39.9537 45.4512 71.6917 GPRESSAVG: 155880 -14.7064 23.9445 -25.118 -41.7385 -87.2104 98.9941 36.4643 38.3561 78.4707 TIMING: 155880 CPU: 491.523, 0.00309885/step Wall: 491.523, 0.00309885/step, 0.296216 hours remaining, 235.472656 MB of memory in use. ENERGY: 155880 4027.4682 20660.0950 14811.8326 256.1705 -203181.8402 3017.3577 113.9467 0.0000 52048.7939 -108246.1756 299.1251 -160294.9695 -107884.1179 299.1884 -226.4822 -203.3174 766969.4375 -7.7215 -7.8154 PRESSURE: 155920 -428.115 8.29939 356.25 5.94114 -437.325 -147.974 273.748 -161.514 -578.497 GPRESSURE: 155920 -364.555 187.703 364.392 11.1568 -468.944 -114.178 295.811 -301.432 -535.306 PRESSAVG: 155920 -16.3438 -54.6138 83.9987 -88.4254 -13.5164 -70.7069 40.9269 -89.4463 -63.6961 GPRESSAVG: 155920 -4.87408 -65.0278 83.51 -83.3263 -22.9706 -70.0716 46.1365 -79.1631 -64.4759 TIMING: 155920 CPU: 491.648, 0.00311106/step Wall: 491.648, 0.00311106/step, 0.297349 hours remaining, 235.472656 MB of memory in use. ENERGY: 155920 4004.1449 20566.3804 14895.1168 238.4010 -203032.0303 2925.7606 121.5169 0.0000 51997.9211 -108282.7889 298.8328 -160280.7100 -107917.3185 298.3659 -481.3124 -456.2682 768108.3543 -31.1854 -30.7735 PRESSURE: 155960 21.8435 -8.69236 71.942 8.78909 -360.829 107.501 -76.1188 100.129 91.6807 GPRESSURE: 155960 87.3963 43.4464 37.046 -136.803 -339.663 84.4244 -55.5261 136.903 79.2941 PRESSAVG: 155960 39.2673 17.7368 92.5482 20.693 -113.778 52.9949 -17.5137 41.5088 48.3694 GPRESSAVG: 155960 40.4989 40.715 95.8702 22.3749 -105.372 50.149 -16.5372 41.2565 40.2871 TIMING: 155960 CPU: 491.772, 0.00311051/step Wall: 491.772, 0.00311051/step, 0.297261 hours remaining, 235.472656 MB of memory in use. ENERGY: 155960 4028.1446 20447.4987 14914.3800 249.1296 -203209.3038 3136.8189 123.3743 0.0000 52000.0432 -108309.9146 298.8450 -160309.9577 -107940.0491 298.6516 -82.4348 -57.6575 765871.4633 -8.7138 -8.1954 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: 156000 232.221 -72.49 155.628 -24.9406 -21.8624 68.7027 8.58011 41.3624 241.015 GPRESSURE: 156000 312.93 3.94361 291.378 107.784 -26.7964 97.161 55.4855 145.064 249.947 PRESSAVG: 156000 105.626 -79.721 119.538 -42.0582 -87.4288 150.29 -30.651 143.204 63.3618 GPRESSAVG: 156000 102.216 -93.2921 115.766 -42.8117 -88.6978 149.852 -38.3999 132.821 68.4645 TIMING: 156000 CPU: 491.932, 0.00401224/step Wall: 491.932, 0.00401224/step, 0.383392 hours remaining, 235.472656 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: 156000 4013.1435 20398.1128 14822.4185 233.5106 -202913.0319 3246.5840 122.3488 0.0000 51811.8225 -108265.0912 297.7633 -160076.9137 -107905.1846 298.6784 150.4579 178.6935 766153.9489 27.1865 27.3274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 PRESSURE: 156040 317.939 -67.0719 117.062 -44.2356 53.4551 108.825 18.4896 33.3503 191.921 GPRESSURE: 156040 289.054 -86.2441 10.0602 -70.8111 156.592 70.2909 -94.3325 -41.4159 190.973 PRESSAVG: 156040 -7.79311 -23.2223 30.8563 14.3567 -75.5826 130.743 -102.059 78.0004 11.8888 GPRESSAVG: 156040 -9.47346 -13.4156 36.018 13.3832 -75.5047 130.817 -102.199 83.2574 12.0436 TIMING: 156040 CPU: 492.06, 0.0031838/step Wall: 492.06, 0.0031838/step, 0.304194 hours remaining, 235.472656 MB of memory in use. ENERGY: 156040 3968.8326 20512.9503 14770.9129 224.9374 -203044.2793 3152.3426 119.6815 0.0000 51876.5487 -108418.0734 298.1352 -160294.6220 -108052.1619 298.1072 187.7715 212.2060 766541.6984 -23.8290 -24.3115 PRESSURE: 156080 380.017 70.4202 -106.752 48.1224 377.4 -76.7394 -51.9255 -156.629 166.746 GPRESSURE: 156080 461.776 55.9847 -42.4678 54.6103 335.999 -75.7936 6.1417 -194.698 217.623 PRESSAVG: 156080 9.39689 -31.8198 -63.4484 -29.1577 3.60448 -24.975 -79.8018 -104.413 -36.1833 GPRESSAVG: 156080 9.80141 -37.0979 -66.453 -31.3666 3.76556 -30.1534 -68.5881 -96.3356 -35.8599 TIMING: 156080 CPU: 492.183, 0.00309188/step Wall: 492.183, 0.00309188/step, 0.295377 hours remaining, 235.472656 MB of memory in use. ENERGY: 156080 3919.9423 20539.9528 14853.5538 242.1879 -203196.3924 3324.1518 123.1161 0.0000 51799.3066 -108394.1811 297.6913 -160193.4877 -108035.2938 297.9035 308.0546 338.4659 767237.5269 -7.7273 -7.4310 PRESSURE: 156120 192.569 176.082 -20.2124 128.199 -249.945 -92.1621 106.233 -228.617 6.84103 GPRESSURE: 156120 189.47 130.528 13.1485 196.433 -219.74 -195.955 154.394 -235.36 48.05 PRESSAVG: 156120 11.3808 51.5178 -16.7257 8.12477 5.81244 71.0553 85.6418 -39.3339 -51.5033 GPRESSAVG: 156120 8.70932 57.9087 -18.1804 15.5715 8.11259 72.4524 78.9307 -52.1085 -51.0732 TIMING: 156120 CPU: 492.308, 0.00311749/step Wall: 492.308, 0.00311749/step, 0.297789 hours remaining, 235.472656 MB of memory in use. ENERGY: 156120 4066.3378 20422.1993 14833.0264 236.3564 -203188.9904 3177.2596 126.3183 0.0000 51796.5014 -108530.9913 297.6752 -160327.4927 -108171.0274 297.4588 -16.8449 5.9266 766327.9483 -11.4367 -11.4171 PRESSURE: 156160 -323.526 135.251 -94.8785 100.856 -251.102 66.9484 28.0759 8.3956 -362.003 GPRESSURE: 156160 -216.256 140.957 -114.537 128.828 -277.614 87.5054 -5.30875 -59.8795 -345.982 PRESSAVG: 156160 31.3053 90.7936 -160.141 44.9368 39.661 -9.49334 -37.4888 -105.701 62.5115 GPRESSAVG: 156160 35.4309 76.7264 -158.727 42.6525 34.8445 -2.5584 -33.861 -94.1622 62.5842 TIMING: 156160 CPU: 492.432, 0.00308495/step Wall: 492.432, 0.00308495/step, 0.294647 hours remaining, 235.472656 MB of memory in use. ENERGY: 156160 4017.7168 20286.0082 14752.9251 259.7796 -202705.1985 2958.7994 120.0896 0.0000 51772.0251 -108537.8545 297.5345 -160309.8797 -108185.6714 298.0972 -312.2101 -279.9506 767468.2985 44.4926 44.2866 PRESSURE: 156200 -240.599 152.617 -154.944 102.699 -314.919 68.6563 -56.7272 141.748 213.861 GPRESSURE: 156200 -156.694 252.673 -176.433 -7.77236 -200.005 47.4204 -79.2653 118.646 93.6988 PRESSAVG: 156200 -74.4094 40.5499 -93.2709 4.17204 27.4998 21.9198 23.1312 39.8398 44.3735 GPRESSAVG: 156200 -81.28 47.1964 -89.8288 -0.331267 35.3911 18.8953 20.1769 26.8311 41.1073 TIMING: 156200 CPU: 492.555, 0.0030839/step Wall: 492.555, 0.0030839/step, 0.294513 hours remaining, 235.472656 MB of memory in use. ENERGY: 156200 3995.7209 20297.4055 14847.5881 243.9123 -202751.7281 3003.6358 120.7448 0.0000 51725.5773 -108517.1435 297.2676 -160242.7207 -108163.1926 297.7089 -113.8853 -87.6666 767527.9031 -0.8454 -1.5939 PRESSURE: 156240 -266.045 -10.9151 199.426 -97.5673 -91.1449 -157.955 233.83 -35.3825 -296.63 GPRESSURE: 156240 -217.112 96.1035 183.774 -148.743 -96.4158 -186.374 269.558 -69.3385 -258.31 PRESSAVG: 156240 -11.7467 130.681 -38.7421 58.3385 56.6271 -23.6154 18.9206 65.8809 -112.269 GPRESSAVG: 156240 -7.97745 132.5 -46.3572 60.1105 49.2025 -21.4487 16.862 77.4298 -108.357 TIMING: 156240 CPU: 492.68, 0.00312287/step Wall: 492.68, 0.00312287/step, 0.298199 hours remaining, 235.472656 MB of memory in use. ENERGY: 156240 4013.8812 20576.3377 14866.2521 243.1027 -203040.0804 2984.4536 135.1589 0.0000 51781.5968 -108439.2974 297.5895 -160220.8942 -108076.0832 297.6123 -217.9401 -190.6126 766556.7878 -22.4627 -22.3775 PRESSURE: 156280 138.394 159.33 228.205 135.222 -146.862 -117.293 209.233 15.6617 -295.433 GPRESSURE: 156280 205.93 220.842 261.987 70.2267 -143.573 -111.423 224.822 17.8621 -305.063 PRESSAVG: 156280 141.95 13.938 -2.71237 -52.1283 -96.3015 -131.987 1.65776 1.42321 28.8613 GPRESSAVG: 156280 146.683 20.2407 1.8055 -53.2352 -94.7784 -133.551 3.25364 -6.73539 21.5308 TIMING: 156280 CPU: 492.803, 0.00307437/step Wall: 492.803, 0.00307437/step, 0.293534 hours remaining, 235.472656 MB of memory in use. ENERGY: 156280 3984.7010 20420.1340 14811.3394 233.3993 -203325.8009 3433.6435 117.3183 0.0000 51878.7813 -108446.4842 298.1481 -160325.2655 -108088.7617 298.3805 -101.3005 -80.9017 765788.8060 24.8365 24.4785 LDB: ============= START OF LOAD BALANCING ============== 505.999 LDB: ============== END OF LOAD BALANCING =============== 505.999 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 506 PRESSURE: 156320 -136.986 11.4102 17.8146 41.1002 79.6753 -107.445 -41.5305 -3.36369 -331.426 GPRESSURE: 156320 -64.9851 -90.3246 62.8919 -67.6647 63.69 -100.549 -31.3665 -42.0474 -279.23 PRESSAVG: 156320 37.1963 3.08759 116.382 20.7439 31.7448 -112.176 74.0845 -3.23707 5.31457 GPRESSAVG: 156320 36.3037 -8.19011 118.684 15.7764 29.3462 -107.635 74.8558 0.590246 9.36435 TIMING: 156320 CPU: 492.929, 0.00315478/step Wall: 492.929, 0.00315478/step, 0.301176 hours remaining, 236.183594 MB of memory in use. ENERGY: 156320 4036.3710 20480.8280 14810.3170 262.7983 -203098.1521 3198.8570 115.5619 0.0000 51760.5869 -108432.8319 297.4688 -160193.4188 -108073.2311 298.2369 -129.5787 -93.5084 765764.6107 24.7519 25.0048 PRESSURE: 156360 234.044 -2.38931 -142.601 -17.3533 -95.4386 -59.9743 -236.9 -54.8206 471.459 GPRESSURE: 156360 252.184 -43.3945 -111.235 26.3181 -28.6738 -30.0383 -143.397 -79.4359 441.319 PRESSAVG: 156360 -29.8309 15.566 5.18213 27.7996 -87.959 -97.3288 -71.7188 -32.3713 -47.8 GPRESSAVG: 156360 -34.9023 12.9054 3.40774 48.2155 -86.5339 -105.318 -75.2191 -30.9722 -46.8043 TIMING: 156360 CPU: 493.053, 0.00310953/step Wall: 493.053, 0.00310953/step, 0.296822 hours remaining, 236.183594 MB of memory in use. ENERGY: 156360 3896.2417 20343.3211 14818.8436 272.9484 -203332.1161 3295.8789 122.6765 0.0000 52143.5297 -108438.6761 299.6696 -160582.2058 -108081.4428 298.0563 203.3546 221.6096 765037.4489 -55.1966 -56.0801 LDB: ============= START OF LOAD BALANCING ============== 506.31 LDB: Largest compute 7010 load 0.030296 is 15.5% of average load 0.195685 LDB: Average compute 0.004376 is 2.2% of average load 0.195685 LDB: TIME 506.314 LOAD: AVG 0.195685 MAX 0.217185 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.184 MB LDB: TIME 506.314 LOAD: AVG 0.195685 MAX 0.217185 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.184 MB LDB: TIME 506.314 LOAD: AVG 0.195685 MAX 0.217185 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.184 MB LDB: ============== END OF LOAD BALANCING =============== 506.316 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 506.321 PRESSURE: 156400 131.799 -95.0437 -251.203 -136.383 -136.214 -112.27 -268.226 -171.032 18.3923 GPRESSURE: 156400 75.6767 54.2095 -219.99 -7.87261 -43.3167 -88.0965 -256.703 -173.502 75.4465 PRESSAVG: 156400 80.6209 23.6454 -93.0229 -12.3914 -87.8601 45.2887 -158.777 9.67541 -16.5218 GPRESSAVG: 156400 78.203 32.061 -91.6091 -18.8122 -80.6257 54.0212 -151.191 13.9934 -20.5595 TIMING: 156400 CPU: 493.188, 0.00336994/step Wall: 493.188, 0.00336994/step, 0.321642 hours remaining, 234.390625 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: 156400 4038.4037 20471.7652 14816.4039 235.6568 -203232.5214 3382.4327 119.5925 0.0000 51820.9376 -108347.3289 297.8156 -160168.2665 -107980.3705 298.2792 4.6592 35.9355 765475.2064 -7.9203 -7.6607 PRESSURE: 156440 -337.303 90.9111 114.96 80.0405 82.3356 9.06296 211.555 -53.2417 57.2828 GPRESSURE: 156440 -232.569 92.9016 126.854 132.678 25.4458 -21.8667 228.269 -31.3114 70.5744 PRESSAVG: 156440 52.5425 -25.4304 -97.5395 -59.6546 32.7225 25.7288 -60.0143 -32.2566 67.293 GPRESSAVG: 156440 59.8744 -27.7484 -94.6412 -68.883 21.5169 15.8383 -71.0965 -32.2243 71.711 TIMING: 156440 CPU: 493.312, 0.00308909/step Wall: 493.312, 0.00308909/step, 0.294802 hours remaining, 234.390625 MB of memory in use. ENERGY: 156440 4036.0924 20297.0731 14858.9323 250.5068 -202729.4293 3075.5812 123.4595 0.0000 51773.9525 -108313.8314 297.5456 -160087.7840 -107951.1381 298.2892 -65.8948 -45.5161 765564.4682 50.8526 51.0341 PRESSURE: 156480 -207.35 105.812 -90.7078 148.543 -238.738 115.949 60.9463 7.7049 -392.988 GPRESSURE: 156480 -159.442 68.6937 -18.3243 157.282 -204.295 55.684 -21.37 -39.9049 -371.47 PRESSAVG: 156480 -29.5655 -3.92388 -73.1357 17.839 -18.125 100.325 57.1455 12.3815 -43.0038 GPRESSAVG: 156480 -27.1036 -8.41727 -70.9933 17.7247 -14.281 109.93 62.4483 4.12572 -49.2367 TIMING: 156480 CPU: 493.436, 0.00310358/step Wall: 493.436, 0.00310359/step, 0.296151 hours remaining, 234.390625 MB of memory in use. ENERGY: 156480 4089.9551 20427.6201 14766.8421 246.7435 -202470.9272 2828.7792 126.5271 0.0000 51747.4518 -108237.0083 297.3933 -159984.4600 -107877.4601 297.5829 -279.6919 -245.0691 767552.0783 -30.2315 -30.2071 PRESSURE: 156520 -0.265597 -182.024 -215.149 -144.34 115.446 109.893 -38.5952 91.4329 -66.183 GPRESSURE: 156520 35.1986 -184.824 -261.97 -175.781 200.764 146.134 27.3528 56.5073 -130.985 PRESSAVG: 156520 -23.984 -80.8886 -221.306 -38.2095 -15.4434 21.0383 -47.3109 -41.6109 -46.1631 GPRESSAVG: 156520 -31.1559 -81.6145 -227.004 -34.726 -12.1367 12.207 -48.0864 -41.8461 -42.2168 TIMING: 156520 CPU: 493.559, 0.00306988/step Wall: 493.559, 0.00306988/step, 0.292901 hours remaining, 234.390625 MB of memory in use. ENERGY: 156520 3923.8271 20425.0976 14780.2547 243.9813 -202952.3526 3101.3574 116.2886 0.0000 52089.3630 -108272.1827 299.3583 -160361.5457 -107911.9038 299.1931 16.3323 34.9928 767835.4148 -28.5302 -28.5031 PRESSURE: 156560 -120.296 189.848 95.4044 206.942 159.732 90.3015 193.048 128.551 67.2862 GPRESSURE: 156560 -94.5862 138.112 71.4631 184.352 171.738 135.508 189.534 72.3732 93.5649 PRESSAVG: 156560 -8.58886 -23.0538 -131.613 3.13015 -32.1665 42.4832 17.1339 53.8333 -18.0118 GPRESSAVG: 156560 -9.55993 -23.534 -129.627 6.27628 -28.9068 52.8561 14.7666 55.3723 -20.6809 TIMING: 156560 CPU: 493.683, 0.00309638/step Wall: 493.683, 0.00309638/step, 0.295395 hours remaining, 234.390625 MB of memory in use. ENERGY: 156560 3944.3249 20533.9004 14863.2090 243.5551 -203282.7773 3232.7696 108.4831 0.0000 52015.2315 -108341.3037 298.9323 -160356.5352 -107969.2895 298.9720 35.5742 56.9057 767863.5629 -19.5890 -19.7159 PRESSURE: 156600 -123.072 -263.033 11.0753 -268.853 -209.748 173.424 8.71856 222.856 -101.63 GPRESSURE: 156600 -109.53 -230.592 -0.687513 -261.778 -238.418 125.567 -185.575 134.796 -0.0822252 PRESSAVG: 156600 38.4656 -77.1873 -127.745 -69.7383 -1.52631 -3.82689 -83.6624 40.9257 -53.5437 GPRESSAVG: 156600 37.1478 -72.7692 -121.523 -74.6357 -10.7299 -12.2656 -90.2125 49.9069 -42.7642 TIMING: 156600 CPU: 493.806, 0.00307441/step Wall: 493.806, 0.00307441/step, 0.293264 hours remaining, 234.390625 MB of memory in use. ENERGY: 156600 3987.0143 20326.0066 14824.1946 234.8769 -203113.6534 3191.4497 116.1685 0.0000 52163.5610 -108270.3819 299.7847 -160433.9429 -107904.6977 298.4669 -144.8170 -116.0100 766577.1865 -5.5348 -5.4488 PRESSURE: 156640 130.137 234.946 -177.395 175.271 -234.412 -47.959 -169.366 11.9998 -7.22146 GPRESSURE: 156640 92.0309 141.68 -160.343 171.583 -108.703 -32.7704 -86.9361 -113.534 -3.81666 PRESSAVG: 156640 42.4837 111.727 6.90789 73.7597 -75.0204 -45.0536 -0.258533 18.6231 75.876 GPRESSAVG: 156640 40.525 117.424 1.10225 60.0196 -61.1755 -45.8515 10.5878 13.221 65.0168 TIMING: 156640 CPU: 493.929, 0.00308463/step Wall: 493.929, 0.00308463/step, 0.294205 hours remaining, 234.390625 MB of memory in use. ENERGY: 156640 4006.3219 20394.7719 14825.8435 238.5929 -202878.3368 3253.9481 126.0531 0.0000 51802.0163 -108230.7892 297.7069 -160032.8055 -107865.3426 299.0511 -37.1655 -6.8296 766228.6580 14.4464 14.7888 PRESSURE: 156680 -450.253 126.859 -28.0377 49.0642 407.037 252.584 -32.4342 282.238 222.004 GPRESSURE: 156680 -400.676 179.323 -50.6137 77.0808 436.199 188.708 -22.9565 298.297 218.886 PRESSAVG: 156680 -89.9931 54.382 -38.4597 -20.6327 101.362 1.67908 -52.3499 36.7918 -24.7803 GPRESSAVG: 156680 -85.5972 43.8957 -40.1372 -5.38833 92.2636 10.5156 -62.106 34.3049 -22.0501 TIMING: 156680 CPU: 494.053, 0.00310407/step Wall: 494.053, 0.00310407/step, 0.296025 hours remaining, 234.390625 MB of memory in use. ENERGY: 156680 4028.1909 20304.2318 14812.9866 245.5439 -202763.7968 3026.0124 127.1643 0.0000 51907.6064 -108312.0606 298.3137 -160219.6669 -107949.4632 298.6427 59.5960 84.8029 765668.8700 -4.4703 -5.1279 PRESSURE: 156720 305.222 120.086 70.3458 56.8377 230.837 -329.658 105.749 -278.885 -55.9715 GPRESSURE: 156720 326.287 70.9722 179.895 -0.72494 277.525 -357.086 82.5921 -181.374 -36.0814 PRESSAVG: 156720 -45.0498 70.5676 47.7757 -6.2089 47.9748 -66.1679 66.89 -25.6157 -31.3424 GPRESSAVG: 156720 -48.9058 69.0946 49.0631 -12.3693 48.1697 -66.7364 78.242 -18.9532 -27.8651 TIMING: 156720 CPU: 494.177, 0.00310554/step Wall: 494.177, 0.00310554/step, 0.296131 hours remaining, 234.390625 MB of memory in use. ENERGY: 156720 3920.2508 20457.5217 14792.8615 229.7244 -202868.5291 3076.6933 120.3076 0.0000 52034.7323 -108236.4376 299.0443 -160271.1698 -107873.8701 298.9041 160.0291 189.2438 766879.0251 -9.4725 -9.5338 PRESSURE: 156760 -32.171 -96.4576 -155.366 -125.684 -104.476 52.0056 -54.9869 111.74 -203.217 GPRESSURE: 156760 -112.964 -31.5999 -151.391 -76.7968 -63.7593 18.6709 7.81249 201.484 -106.133 PRESSAVG: 156760 -132.471 15.5934 2.45375 -22.4653 73.4383 -14.4772 77.9681 42.3233 -40.499 GPRESSAVG: 156760 -126.703 27.0241 7.14878 -29.9871 70.7346 -24.3051 71.0086 34.2732 -43.4949 TIMING: 156760 CPU: 494.303, 0.00313072/step Wall: 494.303, 0.00313072/step, 0.298497 hours remaining, 234.390625 MB of memory in use. ENERGY: 156760 3887.6431 20498.6235 14801.8946 243.5172 -202642.1536 2934.4125 117.4433 0.0000 51928.5095 -108230.1100 298.4339 -160158.6195 -107863.0963 298.2089 -113.2880 -94.2852 767154.3804 -33.1773 -33.1544 PRESSURE: 156800 -436.609 266.064 -1.53309 290.699 -307.357 -81.0807 64.9092 -48.3232 220.659 GPRESSURE: 156800 -386.968 273.429 -12.1624 286.091 -273.232 -191.423 7.51326 6.98835 216.561 PRESSAVG: 156800 -67.0162 78.0478 -98.2591 73.6406 113.881 33.5734 -17.1167 85.7047 56.1687 GPRESSAVG: 156800 -67.4748 76.9007 -105.325 83.6134 117.571 37.8857 -15.8802 88.5376 52.6051 TIMING: 156800 CPU: 494.427, 0.00310589/step Wall: 494.427, 0.00310589/step, 0.296095 hours remaining, 234.390625 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: 156800 3986.9871 20424.2418 14755.7840 238.7151 -202577.0819 2922.3733 123.7240 0.0000 51803.2169 -108322.0398 297.7138 -160125.2567 -107956.4039 298.2468 -174.4355 -147.8798 767791.3508 34.3445 34.2337 PRESSURE: 156840 -391.39 85.2325 -311.723 113.26 88.6161 109.128 -271.884 67.1536 677.677 GPRESSURE: 156840 -302.844 67.9644 -282.612 77.1706 100.705 115.414 -204.949 25.5587 657.911 PRESSAVG: 156840 91.4135 14.0901 -54.847 45.8596 -15.2309 -73.2244 -4.07481 -71.4975 12.0762 GPRESSAVG: 156840 90.6362 2.18914 -41.9834 43.816 -16.1748 -76.9343 -5.23262 -64.5235 15.0584 TIMING: 156840 CPU: 494.551, 0.00310108/step Wall: 494.551, 0.00310108/step, 0.295602 hours remaining, 234.390625 MB of memory in use. ENERGY: 156840 3978.3903 20262.7921 14829.9178 243.7778 -202881.6856 3251.5330 120.8881 0.0000 51967.0232 -108227.3633 298.6552 -160194.3865 -107868.7693 297.9594 124.9676 151.9241 766838.7569 29.4196 29.8399 PRESSURE: 156880 -87.0888 -121.665 -95.4999 -168.385 -281.227 13.2795 -30.1919 -57.9337 -29.9775 GPRESSURE: 156880 -54.3367 -111.279 -112.103 -89.9445 -257.529 -15.2738 68.2945 73.2988 10.0697 PRESSAVG: 156880 36.5557 16.6076 -162.522 10.595 15.3594 86.223 -103.432 29.2073 92.8058 GPRESSAVG: 156880 30.7138 17.4199 -177.693 20.2643 14.8675 87.8789 -87.7873 21.185 98.6559 TIMING: 156880 CPU: 494.675, 0.00311451/step Wall: 494.675, 0.00311451/step, 0.296847 hours remaining, 234.390625 MB of memory in use. ENERGY: 156880 3955.4452 20432.4525 14711.1355 249.3076 -202677.9814 2836.9560 114.0662 0.0000 52155.5627 -108223.0556 299.7387 -160378.6183 -107852.9572 298.6692 -132.7643 -100.5986 767731.0134 48.2403 48.0791 PRESSURE: 156920 72.0813 154.84 -177.124 73.5059 164.289 191.14 -104.796 97.9449 -100.427 GPRESSURE: 156920 137.182 60.6794 -128.68 -56.3703 192.37 230.928 -154.676 98.7447 -106.843 PRESSAVG: 156920 93.1296 141.869 -103.377 64.7932 -124.701 51.0816 -33.4254 -26.0635 -74.836 GPRESSAVG: 156920 101.628 150.778 -93.0363 52.5223 -123.794 51.3862 -49.4962 -19.8516 -83.1109 TIMING: 156920 CPU: 494.799, 0.00309358/step Wall: 494.799, 0.00309358/step, 0.294818 hours remaining, 234.390625 MB of memory in use. ENERGY: 156920 3980.4999 20368.1541 14824.8127 238.9184 -202972.3662 3153.9805 112.2973 0.0000 52184.5238 -108109.1795 299.9052 -160293.7033 -107753.5124 298.8552 45.3145 74.2364 767159.8042 -35.4691 -35.0923 PRESSURE: 156960 350.436 -95.4872 -195.97 -151.383 -204.25 169.696 -184.891 81.876 173.919 GPRESSURE: 156960 322.493 18.4092 -268.637 -176.596 -104.631 246.829 -120.387 61.1118 189.175 PRESSAVG: 156960 90.2452 54.8704 -3.81643 -14.601 13.3365 60.9645 38.1364 -36.8992 -16.9792 GPRESSAVG: 156960 90.6781 54.3576 -7.75077 -12.0592 10.8987 62.1645 39.8642 -37.3023 -15.8813 TIMING: 156960 CPU: 494.922, 0.003074/step Wall: 494.922, 0.003074/step, 0.292918 hours remaining, 234.390625 MB of memory in use. ENERGY: 156960 3989.0012 20298.6058 14808.8211 246.8922 -202966.0731 3130.1648 111.3480 0.0000 52182.2442 -108198.9957 299.8921 -160381.2399 -107839.1952 298.5802 106.7017 135.6788 766626.5850 28.8675 28.5651 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 -85.5623 -73.1072 -13.9738 -77.123 32.7628 -17.3555 37.3362 -72.3962 96.7668 GPRESSURE: 157000 -51.7738 -25.3827 -75.8512 -109.791 -4.8886 -6.28835 103.996 -96.269 182.869 PRESSAVG: 157000 35.2037 -17.242 -15.2387 -44.3824 -43.2296 94.9277 6.75198 37.8418 -12.4119 GPRESSAVG: 157000 28.9671 -13.3126 -17.9423 -52.3589 -41.7077 99.7313 1.33544 30.9959 -7.10774 TIMING: 157000 CPU: 495.068, 0.00364974/step Wall: 495.068, 0.00364974/step, 0.347739 hours remaining, 234.390625 MB of memory in use. ENERGY: 157000 4013.3134 20227.9945 14805.1988 251.5912 -203006.5755 3246.5128 105.4835 0.0000 52133.0490 -108223.4324 299.6093 -160356.4814 -107858.5347 298.9782 14.6558 42.0688 766283.0961 -6.8126 -6.6161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 PRESSURE: 157040 -9.91206 54.1244 -109.449 45.3994 -88.0248 277.938 -49.7753 203.17 -255.931 GPRESSURE: 157040 5.73287 69.7142 -81.204 39.4677 -73.2672 277.437 147.315 64.5473 -213.055 PRESSAVG: 157040 -3.87922 6.11347 -60.9826 1.43712 -60.8371 106.63 -2.02188 34.4366 51.7887 GPRESSAVG: 157040 -5.88908 -6.95433 -57.5258 8.30068 -54.6866 99.6128 5.24423 44.8541 46.8185 TIMING: 157040 CPU: 495.193, 0.00312922/step Wall: 495.193, 0.00312922/step, 0.298111 hours remaining, 234.390625 MB of memory in use. ENERGY: 157040 3977.8353 20586.7966 14773.2331 226.8874 -202748.0560 3092.5478 109.7290 0.0000 51778.9565 -108202.0704 297.5744 -159981.0269 -107854.5506 298.9224 -117.9559 -93.5298 767619.5205 -4.3092 -4.5857 PRESSURE: 157080 128.595 233.548 231.323 244.191 -156.018 106.916 244.585 104.13 -432.016 GPRESSURE: 157080 166.094 286.966 193.901 189.084 -94.6505 87.1706 168.11 112.533 -445.085 PRESSAVG: 157080 60.5886 -21.4479 22.8858 -22.8464 -4.2573 96.4552 60.0624 58.5075 -41.9983 GPRESSAVG: 157080 63.7912 -12.8095 22.2051 -23.3689 -12.7049 97.8228 53.2893 50.7492 -38.0636 TIMING: 157080 CPU: 495.317, 0.00309117/step Wall: 495.317, 0.00309118/step, 0.294452 hours remaining, 234.390625 MB of memory in use. ENERGY: 157080 4003.5742 20465.2124 14788.1814 259.3945 -202669.5800 2871.4503 127.1151 0.0000 51908.4491 -108246.2030 298.3186 -160154.6521 -107887.1544 298.9360 -153.1461 -124.5472 767762.0085 4.7777 4.3409 PRESSURE: 157120 -85.4652 -137.991 -43.6188 -108.893 380.801 -59.5731 -37.985 -55.1722 -62.982 GPRESSURE: 157120 -44.1997 -245.586 59.6308 -70.7401 413.062 56.6068 -66.7161 56.9195 -68.1665 PRESSAVG: 157120 -7.65723 -64.8522 102.449 -43.3734 -3.43342 -51.7286 101.451 -56.1587 -56.3224 GPRESSAVG: 157120 -1.72364 -67.2952 104.594 -46.9705 -1.99962 -48.4948 109.883 -56.3191 -65.3765 TIMING: 157120 CPU: 495.441, 0.0030958/step Wall: 495.441, 0.00309579/step, 0.294857 hours remaining, 234.390625 MB of memory in use. ENERGY: 157120 3912.0226 20489.3638 14850.2726 242.8353 -202928.2027 2998.4369 115.3760 0.0000 52225.9909 -108093.9046 300.1435 -160319.8955 -107734.1494 299.4696 77.4513 100.2321 767017.7384 -22.4710 -23.0332 PRESSURE: 157160 -85.7483 -96.4644 -221.908 -121.663 -398.141 88.5096 -217.289 35.1765 34.6858 GPRESSURE: 157160 10.1195 -69.6483 -277.782 -38.8378 -365.484 41.9037 -239.471 32.5894 -1.76111 PRESSAVG: 157160 38.693 -97.2807 -97.9515 -96.1432 -92.903 94.8361 -89.3278 64.9874 17.4912 GPRESSAVG: 157160 34.5976 -94.8116 -102.748 -94.5709 -93.2254 91.5908 -87.5794 59.4951 23.363 TIMING: 157160 CPU: 495.564, 0.00308845/step Wall: 495.564, 0.00308845/step, 0.294124 hours remaining, 234.390625 MB of memory in use. ENERGY: 157160 3966.0992 20454.1590 14741.5703 249.3762 -202773.4790 3124.3867 117.1353 0.0000 52023.1849 -108097.5674 298.9780 -160120.7523 -107739.1696 299.4871 -149.7345 -119.0419 767884.4046 -12.2396 -11.7549 PRESSURE: 157200 -544.676 -5.87116 -103.791 -56.8619 -79.281 168.231 -43.9924 108.994 -19.7218 GPRESSURE: 157200 -505.783 -18.8588 -51.5539 -63.418 -17.5729 146.087 -88.6443 -61.085 -44.9372 PRESSAVG: 157200 -88.6318 -42.6527 -143.858 -85.2938 -15.0523 46.1413 -119.182 -10.8929 -64.5344 GPRESSAVG: 157200 -86.8214 -40.1005 -142.295 -81.9193 -15.125 53.7122 -123.737 -3.07167 -65.2184 TIMING: 157200 CPU: 495.687, 0.00306812/step Wall: 495.687, 0.00306812/step, 0.292153 hours remaining, 234.390625 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: 157200 3948.2065 20556.5202 14751.5446 235.0769 -202641.0672 3023.0645 111.8229 0.0000 51890.8968 -108123.9349 298.2177 -160014.8316 -107768.5440 299.5087 -214.5597 -189.4309 767909.1320 -56.0728 -55.7216 PRESSURE: 157240 -159.567 -0.119563 -0.616375 -34.7279 -196.765 173.005 113.802 105.226 -438.906 GPRESSURE: 157240 -121.353 51.0159 23.0985 55.5768 -166.462 93.1536 29.2351 90.0857 -421.499 PRESSAVG: 157240 -7.49698 -15.849 -62.8427 -59.2048 32.9806 94.4443 42.1113 36.0998 54.58 GPRESSAVG: 157240 -13.5279 -18.0657 -62.3946 -69.6782 32.988 82.3944 43.4096 35.7138 59.3071 TIMING: 157240 CPU: 495.81, 0.00307365/step Wall: 495.81, 0.00307365/step, 0.292646 hours remaining, 234.390625 MB of memory in use. ENERGY: 157240 3971.1254 20520.4632 14722.5097 241.9481 -202698.2600 2946.1521 118.9615 0.0000 52047.1897 -108129.9104 299.1159 -160177.1001 -107769.6650 299.7907 -265.0795 -236.4382 767678.4559 26.6879 26.2558 PRESSURE: 157280 390.495 27.7532 -189.673 22.0949 131.868 -84.8019 -145.593 -111.193 128.542 GPRESSURE: 157280 384.794 126.609 -90.2736 -38.0993 108.795 -42.7178 -132.99 -54.0415 221.807 PRESSAVG: 157280 120.336 21.6622 -72.6893 4.6221 -13.6138 -33.4328 6.05052 -87.2979 -42.8229 GPRESSAVG: 157280 126.825 19.7756 -69.8404 11.7102 -11.6684 -18.4774 5.33341 -95.2801 -49.9976 TIMING: 157280 CPU: 495.934, 0.00309238/step Wall: 495.934, 0.00309238/step, 0.294394 hours remaining, 234.390625 MB of memory in use. ENERGY: 157280 3961.0139 20304.1889 14761.2662 230.9945 -202808.8464 3043.4034 120.8888 0.0000 52226.1195 -108160.9712 300.1442 -160387.0907 -107804.8255 299.3208 216.9685 238.4652 766068.0091 21.2996 21.7197 PRESSURE: 157320 -186.93 -194.469 294.659 -210.156 -18.3633 -35.6531 279.453 -65.3819 504.879 GPRESSURE: 157320 -70.1227 -91.8521 220.245 -265.091 43.8871 -120.265 310.58 -4.31624 381.486 PRESSAVG: 157320 57.0624 33.3509 118.709 28.9858 -10.6443 -19.9996 128.946 -48.7278 34.0723 GPRESSAVG: 157320 54.823 28.8615 116.331 29.3227 -14.9226 -29.3939 122.753 -38.9884 40.0845 TIMING: 157320 CPU: 496.058, 0.00310508/step Wall: 496.058, 0.00310508/step, 0.295569 hours remaining, 234.390625 MB of memory in use. ENERGY: 157320 4003.4638 20274.6524 14804.0320 258.5336 -202790.3957 3039.0646 109.1881 0.0000 52053.1721 -108248.2891 299.1503 -160301.4612 -107884.3433 298.4445 99.8618 118.4169 766632.7946 26.8301 26.6617 PRESSURE: 157360 -486.711 -59.4469 -166.374 -86.7518 -87.269 -2.72655 -180.783 -19.9074 -234.296 GPRESSURE: 157360 -419.145 38.0539 -54.4625 -52.5008 -64.3103 23.4313 -134.245 -6.83468 -248.927 PRESSAVG: 157360 9.4734 37.5575 54.1953 12.5675 13.5685 -123.064 33.0922 -137.946 -58.0209 GPRESSAVG: 157360 10.438 46.6081 63.2724 10.5916 15.4511 -121.858 30.9557 -135.303 -61.1184 TIMING: 157360 CPU: 496.181, 0.00308774/step Wall: 496.181, 0.00308774/step, 0.293884 hours remaining, 234.390625 MB of memory in use. ENERGY: 157360 3947.7541 20209.6953 14772.1781 233.2770 -202333.7838 2726.4112 110.3627 0.0000 52102.7615 -108231.3439 299.4353 -160334.1055 -107865.3057 298.9080 -269.4253 -244.1275 767372.7385 -11.6597 -11.7431 PRESSURE: 157400 261.357 -14.4997 61.8049 -13.6201 184.918 -96.9255 -11.8013 -36.5715 177.956 GPRESSURE: 157400 166.116 -69.4166 44.5278 -53.3604 244.996 -81.8689 -100.377 -48.1659 309.578 PRESSAVG: 157400 13.1425 -37.4475 28.8687 -48.538 -53.9433 63.0583 -4.49147 67.5441 48.0388 GPRESSAVG: 157400 4.28756 -47.7735 24.1739 -53.1122 -54.4962 68.7884 3.7871 59.2087 57.3714 TIMING: 157400 CPU: 496.304, 0.00306198/step Wall: 496.304, 0.00306198/step, 0.291399 hours remaining, 234.390625 MB of memory in use. ENERGY: 157400 3924.4954 20340.1294 14858.5032 242.6237 -202971.5190 3351.0971 108.0247 0.0000 51978.2751 -108168.3704 298.7199 -160146.6456 -107808.1346 298.5317 208.0774 240.2298 765507.3594 2.4127 2.3876 PRESSURE: 157440 250.227 -107.096 218.818 -106.726 -12.5405 67.4897 105.798 209.812 444.279 GPRESSURE: 157440 361.812 -66.7287 177.986 -92.2169 -42.5972 6.9403 129.499 156.115 447.807 PRESSAVG: 157440 55.5964 -2.52492 161.537 1.01577 -90.5619 -82.2497 63.642 28.2188 -27.7421 GPRESSAVG: 157440 60.5054 7.71532 150.279 4.00633 -90.3269 -87.415 55.5519 33.2285 -33.3164 TIMING: 157440 CPU: 496.427, 0.00307241/step Wall: 496.427, 0.00307241/step, 0.292357 hours remaining, 234.390625 MB of memory in use. ENERGY: 157440 3972.6390 20393.3800 14831.1930 247.0165 -203159.2715 3269.4808 117.8315 0.0000 52109.6444 -108218.0863 299.4748 -160327.7307 -107864.5046 298.9330 227.3217 255.6739 764068.8558 -20.9025 -21.0460 PRESSURE: 157480 6.53128 -66.6118 -98.8007 25.1514 -398.329 -175.799 -170.414 -15.7996 -35.0949 GPRESSURE: 157480 -6.11748 39.4826 -144.303 -85.7815 -348.155 -230.349 -5.62142 49.6552 19.3469 PRESSAVG: 157480 -27.4387 31.2321 29.0149 72.3237 -75.2962 -148.61 -67.2723 15.9872 -5.45454 GPRESSAVG: 157480 -25.0041 27.6692 35.3125 81.2042 -77.723 -151.039 -59.4426 16.0238 -6.57986 TIMING: 157480 CPU: 496.55, 0.00307678/step Wall: 496.55, 0.00307678/step, 0.292738 hours remaining, 234.390625 MB of memory in use. ENERGY: 157480 3981.4016 20266.5846 14824.6742 252.1994 -202573.1858 2945.4286 129.0248 0.0000 51894.2000 -108279.6726 298.2367 -160173.8726 -107919.1281 298.0899 -142.2976 -111.6420 766008.3966 -36.0632 -36.4356 PRESSURE: 157520 -161.9 91.4401 -58.3598 170.679 -72.0141 -79.3754 -61.9664 -69.2481 -461.296 GPRESSURE: 157520 -100.828 128.685 7.73798 178.416 -73.4635 -67.9255 -73.8685 69.9071 -439.427 PRESSAVG: 157520 18.0898 -81.5043 -8.18582 10.3897 -36.9859 -153.966 -43.4193 -70.1384 -36.0057 GPRESSAVG: 157520 18.8372 -83.4135 -14.9133 5.15517 -30.9742 -152.064 -37.089 -71.0708 -42.3167 TIMING: 157520 CPU: 496.672, 0.00306498/step Wall: 496.672, 0.00306498/step, 0.291582 hours remaining, 234.390625 MB of memory in use. ENERGY: 157520 4039.0141 20373.8601 14864.9622 248.9861 -202526.0410 2885.4430 122.8602 0.0000 51697.8763 -108293.0390 297.1084 -159990.9153 -107938.9592 297.7223 -231.7369 -204.5731 766338.8687 -18.3006 -18.1513 PRESSURE: 157560 -64.0308 -125.559 66.3966 -50.9556 -145.014 180.01 77.0757 145.849 -97.9202 GPRESSURE: 157560 -17.6423 -67.0421 -23.3106 -28.7082 -92.5588 156.807 15.9955 124.983 -113.076 PRESSAVG: 157560 -40.563 -62.3788 -52.4723 18.3349 46.5452 -42.7325 -46.9222 -61.7692 -72.2292 GPRESSAVG: 157560 -38.9639 -62.9238 -50.5546 18.359 46.8845 -40.023 -56.619 -53.705 -75.8724 TIMING: 157560 CPU: 496.796, 0.00308934/step Wall: 496.796, 0.00308934/step, 0.293865 hours remaining, 234.390625 MB of memory in use. ENERGY: 157560 3909.0412 20277.0135 14754.8938 244.7090 -202741.5393 3060.7212 122.3208 0.0000 52112.0781 -108260.7616 299.4888 -160372.8397 -107896.1959 298.2846 -102.3216 -74.4258 764848.0877 -22.0823 -22.6506 PRESSURE: 157600 -153.99 -86.1572 -125.086 -52.8376 -79.741 -123.016 -93.9713 -187.498 195.598 GPRESSURE: 157600 -70.9665 -127.43 -110.269 -63.1399 -39.2117 -150.572 -201.238 -46.6144 152.736 PRESSAVG: 157600 -47.3676 -81.3682 -21.0793 -25.778 59.8159 48.7192 1.77629 -4.80971 79.7822 GPRESSAVG: 157600 -54.0919 -73.7191 -18.8416 -32.6015 63.2083 44.6723 -7.92415 -8.21262 86.0274 TIMING: 157600 CPU: 496.92, 0.0031035/step Wall: 496.92, 0.0031035/step, 0.295178 hours remaining, 234.390625 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: 157600 3957.2269 20531.8290 14864.6119 241.4260 -202818.5864 3007.2160 129.5057 0.0000 51891.6526 -108195.1183 298.2220 -160086.7709 -107846.6074 299.1851 -12.7110 14.1861 765569.5294 30.7435 31.7146 PRESSURE: 157640 -169.088 -44.8571 44.6403 -48.6811 -93.3684 -129.259 138.332 -202.887 -122.937 GPRESSURE: 157640 -127.509 26.1341 24.9057 134.86 -112.135 -121.817 103.252 -103.178 -73.9771 PRESSAVG: 157640 -20.0901 -24.3356 44.2718 -15.3091 83.4627 23.9353 85.7973 -30.2951 -50.6872 GPRESSAVG: 157640 -20.2341 -36.0866 57.3263 -9.18298 77.9204 26.4089 96.6854 -27.8121 -45.8101 TIMING: 157640 CPU: 497.044, 0.00308704/step Wall: 497.044, 0.00308704/step, 0.293577 hours remaining, 234.390625 MB of memory in use. ENERGY: 157640 4089.1600 20465.0283 14833.3942 245.8135 -202879.8107 3000.7188 125.1448 0.0000 51911.3471 -108209.2042 298.3352 -160120.5512 -107862.4583 299.0718 -128.4644 -104.5403 766207.2145 4.2285 3.9588 PRESSURE: 157680 172.12 4.93365 -142.225 -38.7902 -13.5166 170.077 -35.0788 116.947 -39.4405 GPRESSURE: 157680 204.026 40.2066 -162.323 -132.874 22.3557 56.618 25.6537 192.14 -27.7726 PRESSAVG: 157680 40.853 97.7462 -44.7405 75.485 -41.4022 102.821 71.6397 28.2559 45.1256 GPRESSAVG: 157680 47.936 100.131 -51.4082 71.1966 -40.3748 105.274 73.3611 26.3721 36.9921 TIMING: 157680 CPU: 497.167, 0.00309704/step Wall: 497.167, 0.00309704/step, 0.294494 hours remaining, 234.390625 MB of memory in use. ENERGY: 157680 4058.2005 20293.1234 14809.9788 250.2778 -203127.3330 3352.8274 131.8225 0.0000 51990.1130 -108240.9896 298.7879 -160231.1027 -107882.7957 298.4968 39.7208 66.2029 765346.8542 14.8588 14.8511 PRESSURE: 157720 -421.471 -64.591 69.9739 -86.5227 -174.893 34.4342 140.595 -7.71489 296.69 GPRESSURE: 157720 -351.989 59.3025 33.1828 -109.913 -168.476 87.1741 0.925278 -4.89967 305.479 PRESSAVG: 157720 82.7251 5.27671 -105.007 -32.9772 -61.9595 5.46558 -12.5098 -48.9098 26.7647 GPRESSAVG: 157720 77.9542 11.7369 -116.867 -36.2159 -60.7818 5.88994 -13.8342 -45.3728 29.567 TIMING: 157720 CPU: 497.291, 0.00308308/step Wall: 497.291, 0.00308308/step, 0.293132 hours remaining, 234.390625 MB of memory in use. ENERGY: 157720 3940.5709 20245.7985 14872.8819 247.8289 -202527.1897 2967.0307 120.7638 0.0000 51912.7911 -108219.5240 298.3435 -160132.3151 -107863.4286 297.6603 -99.8913 -71.6622 767055.3612 15.8434 15.5798 PRESSURE: 157760 314.301 -136.805 -131.989 -157.069 -139.52 -170.997 -150.818 -149.475 -557.046 GPRESSURE: 157760 298.08 -64.0055 3.93504 -81.3771 -150.519 -155.376 -26.917 -148.861 -433.985 PRESSAVG: 157760 -5.91347 -9.31503 -111.822 -30.4046 9.58854 -34.0593 -85.7775 -31.6628 27.0708 GPRESSAVG: 157760 -5.59211 -11.8967 -98.6322 -19.528 10.4677 -44.7718 -85.3471 -45.7734 25.9939 TIMING: 157760 CPU: 497.415, 0.00309762/step Wall: 497.415, 0.00309762/step, 0.294481 hours remaining, 234.390625 MB of memory in use. ENERGY: 157760 4044.2526 20422.3869 14825.6392 212.4732 -202489.5108 2959.9834 126.0988 0.0000 51837.4891 -108061.1876 297.9108 -159898.6767 -107704.4143 298.2603 -127.4218 -95.4747 767345.4046 10.2486 10.2899 PRESSURE: 157800 -69.6975 37.4156 135.612 41.371 -237.527 3.1374 101.021 -21.4355 -56.3001 GPRESSURE: 157800 -26.2582 -17.2038 103.131 48.7468 -189.503 128.533 -18.2666 -74.5179 -83.9428 PRESSAVG: 157800 120.552 30.2863 33.3293 24.2874 -67.7281 -10.1692 5.28029 -9.44916 -54.2032 GPRESSAVG: 157800 119.561 33.1828 24.8124 14.5627 -66.7102 -2.5088 9.73735 1.03195 -52.5424 TIMING: 157800 CPU: 497.539, 0.00311282/step Wall: 497.539, 0.00311282/step, 0.295891 hours remaining, 234.390625 MB of memory in use. ENERGY: 157800 3985.7268 20220.7562 14835.5543 248.0020 -202166.2743 2729.7432 122.1156 0.0000 51941.1673 -108083.2089 298.5066 -160024.3762 -107726.4268 298.1516 -121.1750 -99.9013 769090.7237 -0.4599 0.1029 PRESSURE: 157840 -300.567 42.82 -214.741 59.5147 -53.7452 -66.967 -290.912 -121.872 -51.6163 GPRESSURE: 157840 -257.014 145.577 -227.925 65.853 5.93436 -92.171 -339.598 -137.679 -65.0198 PRESSAVG: 157840 -62.1895 -56.6045 -85.6287 -50.9151 -94.3305 -44.1603 -144.562 -85.6288 32.0721 GPRESSAVG: 157840 -57.502 -53.7207 -74.765 -47.4622 -98.9922 -45.6658 -144.693 -88.5244 30.0074 TIMING: 157840 CPU: 497.664, 0.00311436/step Wall: 497.664, 0.00311436/step, 0.296003 hours remaining, 234.390625 MB of memory in use. ENERGY: 157840 3958.4100 20350.0228 14774.3345 225.6960 -202633.7436 3016.9321 114.8145 0.0000 52198.1483 -107995.3854 299.9835 -160193.5337 -107637.7975 298.7272 -135.3093 -105.3665 767161.8463 -41.4827 -42.1623 PRESSURE: 157880 194.926 166.267 -0.37072 168.041 -151.08 -8.35818 -73.865 -0.62807 -214.525 GPRESSURE: 157880 178.799 223.202 -83.4301 197.528 -121.644 33.1596 -66.4819 15.0893 -137.969 PRESSAVG: 157880 -30.9159 19.3801 -97.5282 34.2646 -81.0234 -52.7654 -166.226 -79.969 18.6777 GPRESSAVG: 157880 -28.7989 14.0132 -101.48 28.1686 -80.4798 -50.3486 -174.819 -83.5107 17.5663 TIMING: 157880 CPU: 497.787, 0.00309005/step Wall: 497.787, 0.00309006/step, 0.293658 hours remaining, 234.390625 MB of memory in use. ENERGY: 157880 3902.2127 20309.7303 14805.8575 239.0806 -202717.3781 3206.9012 113.5203 0.0000 52059.7811 -108080.2943 299.1883 -160140.0754 -107722.1822 298.8457 -56.8932 -26.9380 767497.6656 -31.0872 -30.5708 PRESSURE: 157920 -8.75824 3.8524 -20.497 24.6302 161.257 -253.83 -112.234 -196.016 62.2184 GPRESSURE: 157920 65.5759 117.821 -87.4144 87.338 174.626 -297.166 -71.9559 -233.523 46.5744 PRESSAVG: 157920 80.1415 -46.4157 -14.3824 -36.7583 -67.9756 -78.9301 -95.9604 -38.6544 20.8616 GPRESSAVG: 157920 80.1964 -51.4008 -15.5312 -20.3064 -70.7493 -82.7539 -89.4825 -35.6253 21.8999 TIMING: 157920 CPU: 497.911, 0.00308418/step Wall: 497.911, 0.00308418/step, 0.293065 hours remaining, 234.390625 MB of memory in use. ENERGY: 157920 3940.1497 20482.8940 14765.6610 259.1880 -202803.6449 3318.7047 111.3704 0.0000 51979.9805 -107945.6966 298.7297 -159925.6771 -107585.4710 298.9982 71.5724 95.5919 768180.8912 11.0092 10.4490 PRESSURE: 157960 78.5685 12.755 -68.3064 39.6828 267.208 177.82 -127.711 241.964 193.112 GPRESSURE: 157960 149.989 13.5883 -88.3697 -87.5046 276.296 157.318 -145.364 166.798 205.51 PRESSAVG: 157960 27.3738 18.6023 15.5128 41.4328 -19.407 -29.6976 -64.3753 34.8463 -43.6761 GPRESSAVG: 157960 26.5089 12.8929 13.5034 34.3724 -15.5039 -32.9051 -66.2679 34.6047 -47.0735 TIMING: 157960 CPU: 498.035, 0.00309467/step Wall: 498.035, 0.00309467/step, 0.294028 hours remaining, 234.390625 MB of memory in use. ENERGY: 157960 3881.6283 20452.7717 14824.9974 248.5411 -202558.5745 3301.6087 101.9961 0.0000 51807.2207 -107939.8105 297.7368 -159747.0312 -107584.9850 299.0995 179.6295 210.5984 767616.5145 -11.9031 -12.0228 PRESSURE: 158000 44.7032 75.2921 -37.5703 84.592 -93.1035 -18.7568 -39.9966 59.4677 39.2473 GPRESSURE: 158000 88.4681 127.415 -63.0732 239.469 -52.3462 15.2425 -119.664 168.686 22.1964 PRESSAVG: 158000 80.2933 -20.7036 -19.4032 3.15046 -61.8589 -41.0803 -53.7274 35.5217 25.0378 GPRESSAVG: 158000 72.6672 -10.8584 -18.3075 10.8804 -58.9086 -35.0388 -57.627 37.7647 29.8681 TIMING: 158000 CPU: 498.161, 0.00316132/step Wall: 498.161, 0.00316132/step, 0.300325 hours remaining, 234.390625 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: 158000 3944.9799 20347.7372 14838.4143 228.7127 -202609.7829 3090.5390 113.9204 0.0000 52149.4170 -107896.0625 299.7034 -160045.4795 -107531.6360 298.9787 -3.0510 19.4394 768243.1408 14.4907 14.5423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 158040 -179.469 9.18203 -201.194 9.89779 -182.868 139.448 -166.364 205.022 -205.678 GPRESSURE: 158040 -177.497 -52.7703 -128.825 -107.464 -136.887 152.327 -151.651 189.336 -156.681 PRESSAVG: 158040 -109.589 36.1547 109.678 40.4328 -38.2061 91.9995 126.756 166.297 -22.6321 GPRESSAVG: 158040 -105.27 32.7358 111.428 34.663 -42.3839 89.0087 138.803 168.449 -23.9853 TIMING: 158040 CPU: 498.346, 0.00462703/step Wall: 498.346, 0.00462703/step, 0.439517 hours remaining, 234.390625 MB of memory in use. ENERGY: 158040 4036.2423 20199.6815 14816.6503 255.8073 -202447.1377 3051.4366 129.5545 0.0000 52124.9850 -107832.7802 299.5630 -159957.7652 -107466.1841 299.3733 -189.3384 -157.0216 769621.8328 -56.8090 -57.2132 PRESSURE: 158080 265.604 1.37062 58.6851 26.0026 41.8056 43.4148 114.098 112.712 -99.8322 GPRESSURE: 158080 313.615 -7.35194 27.7433 -28.6683 26.5406 44.4949 140.242 -39.9751 -64.7355 PRESSAVG: 158080 59.4859 -28.4354 -40.8549 -21.369 46.7445 86.3979 14.7039 154.9 35.0812 GPRESSAVG: 158080 62.422 -27.1207 -44.8089 -17.8328 47.2773 83.6072 15.4796 150.984 30.6662 TIMING: 158080 CPU: 498.471, 0.00311774/step Wall: 498.471, 0.00311774/step, 0.296116 hours remaining, 234.390625 MB of memory in use. ENERGY: 158080 3979.8791 20400.4938 14813.6744 274.2711 -202997.6310 3428.4461 116.7553 0.0000 52139.9485 -107844.1627 299.6490 -159984.1112 -107477.4248 299.2268 69.1923 91.8066 768127.4069 47.1039 46.7885 PRESSURE: 158120 135.537 -262.433 -266.432 -256.775 -163.65 -54.8043 -245.781 15.8711 129.249 GPRESSURE: 158120 177.257 -226.374 -287.397 -178.777 -128.659 27.4395 -309.109 -60.5629 134.055 PRESSAVG: 158120 91.393 28.7901 -58.5031 47.6787 -94.8092 18.1131 -22.8629 85.7387 18.6118 GPRESSAVG: 158120 86.0213 20.5208 -58.0155 43.5604 -90.7927 18.4713 -27.005 89.2426 19.6331 TIMING: 158120 CPU: 498.596, 0.00314227/step Wall: 498.596, 0.00314227/step, 0.298411 hours remaining, 234.390625 MB of memory in use. ENERGY: 158120 3975.7354 20402.0588 14813.6234 239.9798 -202813.4365 3186.3287 116.0168 0.0000 52326.7453 -107752.9484 300.7225 -160079.6937 -107385.1148 299.3106 33.7124 60.8842 768015.6243 5.0652 4.9539 PRESSURE: 158160 -18.8628 11.4384 93.5782 23.534 261.784 -55.186 109.723 -68.2674 659.601 GPRESSURE: 158160 71.7003 -136.163 126.799 12.3757 282.118 28.8651 132.464 37.4569 625.93 PRESSAVG: 158160 25.1129 -22.055 22.2106 -15.0756 0.399003 -50.0121 37.521 -15.9642 -32.8606 GPRESSAVG: 158160 28.1901 -15.4001 28.4292 -13.0832 -10.861 -32.6451 34.8516 -20.3045 -25.2312 TIMING: 158160 CPU: 498.721, 0.00310074/step Wall: 498.721, 0.00310074/step, 0.294432 hours remaining, 234.390625 MB of memory in use. ENERGY: 158160 3960.7533 20580.8791 14838.0719 260.3326 -203177.7003 3302.8147 110.3765 0.0000 52460.4733 -107663.9989 301.4911 -160124.4722 -107291.6252 300.1719 300.8409 326.5827 767870.5892 -2.4496 -2.6340 PRESSURE: 158200 -51.9613 226.778 -149.213 253.641 46.1842 125.615 -121.207 70.9439 248.067 GPRESSURE: 158200 -33.3969 77.6882 -151.169 240.241 80.8843 177.044 -147.784 -190.494 275.006 PRESSAVG: 158200 39.9315 19.3477 -70.836 40.2145 -14.4575 6.58365 -41.2752 -22.7724 58.4972 GPRESSAVG: 158200 35.9412 25.6592 -74.0274 37.6776 -6.74759 -5.23305 -44.657 -33.8852 55.0218 TIMING: 158200 CPU: 498.845, 0.0031074/step Wall: 498.845, 0.0031074/step, 0.295031 hours remaining, 234.390625 MB of memory in use. ENERGY: 158200 3977.7850 20520.4436 14854.0467 233.0666 -203042.7379 3421.6261 116.6579 0.0000 52300.5306 -107618.5815 300.5719 -159919.1121 -107265.2247 300.4431 80.7634 107.4977 769175.6659 27.9904 28.0718 PRESSURE: 158240 -117.44 192.575 -175.653 182.719 -90.7645 47.8363 -124.773 -33.0241 -402.216 GPRESSURE: 158240 -149.998 194.477 -138.823 160.374 9.73789 64.1557 -101.828 -28.3999 -395.932 PRESSAVG: 158240 13.2159 84.8402 -135.718 101.097 -66.1493 113.552 -97.1097 46.9312 25.1142 GPRESSAVG: 158240 24.3604 90.3503 -136.937 97.8937 -72.6861 116.153 -97.9899 59.7671 21.7177 TIMING: 158240 CPU: 498.97, 0.00312107/step Wall: 498.97, 0.00312107/step, 0.296293 hours remaining, 234.390625 MB of memory in use. ENERGY: 158240 4142.8689 20537.6527 14845.0754 243.9442 -203135.5501 3341.3199 117.3161 0.0000 52310.3810 -107596.9919 300.6285 -159907.3729 -107249.6514 300.4448 -203.4735 -178.7307 768278.7636 -9.2730 -8.8693 PRESSURE: 158280 90.451 100.962 -456.132 66.6122 37.6581 128.247 -449.986 78.3215 -104.527 GPRESSURE: 158280 147.383 98.7408 -427.369 124.619 -12.187 154.525 -313.829 37.9471 -51.3726 PRESSAVG: 158280 96.5748 57.8507 -188.454 33.1683 -35.5593 60.9594 -164.459 -11.0478 -28.6227 GPRESSAVG: 158280 89.1364 49.3421 -189.978 46.6807 -27.7291 58.8289 -155.063 -6.67075 -31.0777 TIMING: 158280 CPU: 499.093, 0.0030954/step Wall: 499.093, 0.0030954/step, 0.293823 hours remaining, 234.390625 MB of memory in use. ENERGY: 158280 3953.7968 20642.8214 14821.2966 240.8118 -202813.2397 3163.5004 119.4855 0.0000 52222.7309 -107648.7963 300.1248 -159871.5272 -107292.5703 300.6864 7.8608 27.9412 768017.0960 10.7976 10.1099 PRESSURE: 158320 -54.5581 -20.4483 75.0687 -97.0435 -96.7951 -43.4999 107.771 -98.6844 47.3753 GPRESSURE: 158320 -30.1167 -5.51183 67.5955 -96.8796 -61.8622 -78.9644 137.856 -93.773 73.8578 PRESSAVG: 158320 59.7399 54.048 -99.999 -3.35838 -61.0691 -6.08414 -74.9485 -50.4715 -13.19 GPRESSAVG: 158320 61.9731 55.8101 -106.966 -14.3646 -65.3604 -13.8919 -72.4559 -46.7921 -9.68737 TIMING: 158320 CPU: 499.216, 0.00306453/step Wall: 499.216, 0.00306453/step, 0.290858 hours remaining, 234.390625 MB of memory in use. ENERGY: 158320 3985.6519 20525.1346 14832.5079 243.1054 -202581.9794 2948.7175 112.8508 0.0000 52319.6751 -107614.3363 300.6819 -159934.0113 -107249.5464 300.1893 -34.6593 -6.0404 767480.3216 -4.8397 -4.3583 PRESSURE: 158360 -222.689 110.445 -95.0879 44.1005 -213.198 -96.3048 -50.4365 -124.497 284.158 GPRESSURE: 158360 -145.108 176.21 -40.5071 97.0578 -194.789 -60.1709 -18.2454 -70.4322 252.267 PRESSAVG: 158360 -24.0086 64.1141 -130.201 -6.1625 26.8465 44.2464 -98.7971 7.75 4.19299 GPRESSAVG: 158360 -31.563 64.5933 -117.75 -10.8015 32.4432 53.1153 -113.527 -2.61529 6.0517 TIMING: 158360 CPU: 499.34, 0.00309404/step Wall: 499.34, 0.00309404/step, 0.293625 hours remaining, 234.390625 MB of memory in use. ENERGY: 158360 3962.3730 20488.5893 14855.1103 236.9922 -202722.4567 2962.0573 112.2079 0.0000 52477.4254 -107627.7013 301.5885 -160105.1267 -107266.4933 300.7111 -50.5762 -29.2101 766725.3872 2.3436 2.3106 PRESSURE: 158400 511.357 -226.977 -59.467 -259.423 10.5709 103.674 13.1073 89.8055 45.8842 GPRESSURE: 158400 456.656 -241.934 -109.843 -222.6 115.393 233.799 80.4054 204.037 76.7955 PRESSAVG: 158400 -10.7272 -32.4318 -22.1305 -81.9664 76.6031 65.6663 31.2042 43.5007 16.7699 GPRESSAVG: 158400 -4.55331 -41.3349 -33.75 -67.8217 70.7249 65.9047 40.4824 40.5231 17.6364 TIMING: 158400 CPU: 499.464, 0.0030934/step Wall: 499.464, 0.0030934/step, 0.293529 hours remaining, 234.390625 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: 158400 3983.2439 20401.7617 14938.8938 245.9798 -202814.9834 3129.4444 109.7999 0.0000 52319.3238 -107686.5361 300.6799 -160005.8599 -107324.0056 300.5320 189.2707 216.2815 765691.9783 27.5486 27.9360 PRESSURE: 158440 -195.243 72.0474 -113.154 101.104 -400.461 -2.3845 -0.0221727 2.19533 249.781 GPRESSURE: 158440 -176.754 77.4009 -146.127 -81.6432 -356.968 -47.1878 75.906 2.35778 248.028 PRESSAVG: 158440 71.6243 -32.7102 -67.3516 -37.4364 -67.3521 27.7625 29.2649 33.3845 15.4746 GPRESSAVG: 158440 67.3023 -14.9322 -58.1287 -47.0608 -65.3847 22.8124 27.4202 37.4155 15.8624 TIMING: 158440 CPU: 499.587, 0.00308368/step Wall: 499.587, 0.00308367/step, 0.292572 hours remaining, 234.390625 MB of memory in use. ENERGY: 158440 3946.6076 20713.7251 14871.6424 251.5713 -202616.6949 2963.3492 111.8241 0.0000 52187.8885 -107570.0868 299.9245 -159757.9753 -107209.7052 300.5325 -115.3077 -95.2311 767026.4809 6.5823 5.9267 PRESSURE: 158480 -307.48 -134.852 -433.542 -101.082 138.066 -143.365 -283.588 -156.749 151.331 GPRESSURE: 158480 -260.023 -19.1724 -414.582 21.5565 109.454 -53.7398 -335.196 -240.659 213.118 PRESSAVG: 158480 5.13859 -4.79027 -131.964 31.4208 -62.8994 3.76888 0.532856 6.57682 -20.4857 GPRESSAVG: 158480 9.647 -4.17724 -132.088 26.0411 -67.2762 4.71362 -0.0420603 7.04973 -20.0234 TIMING: 158480 CPU: 499.71, 0.00307953/step Wall: 499.71, 0.00307953/step, 0.292145 hours remaining, 234.390625 MB of memory in use. ENERGY: 158480 3953.9366 20477.3852 14814.3816 259.5818 -202332.5248 2985.7977 120.1510 0.0000 52116.5224 -107604.7685 299.5144 -159721.2909 -107243.8012 299.8399 -6.0277 20.8497 767726.3824 -26.0822 -25.8842 PRESSURE: 158520 -26.8687 -30.909 66.4462 8.72663 114.658 -38.2612 102.944 -31.645 196.561 GPRESSURE: 158520 13.4848 -130.866 126.519 -38.4048 89.0438 -56.6302 4.38342 -37.986 236.942 PRESSAVG: 158520 -46.8402 -24.0583 -178.326 12.409 -152.41 26.2915 -80.4583 10.117 -4.0036 GPRESSAVG: 158520 -48.4935 -36.261 -178.621 22.5624 -143.308 25.2152 -87.2841 13.216 -11.0258 TIMING: 158520 CPU: 499.834, 0.00309065/step Wall: 499.834, 0.00309065/step, 0.293166 hours remaining, 234.390625 MB of memory in use. ENERGY: 158520 4022.4069 20650.5812 14893.0870 243.8183 -202614.4139 3061.6580 111.9431 0.0000 51959.3648 -107671.5544 298.6112 -159630.9192 -107320.0585 299.6988 94.7833 113.1570 767505.2026 -67.7514 -67.6092 PRESSURE: 158560 -49.7683 -13.6386 -152.958 18.8634 -99.3865 90.964 -212.162 153.25 -250.686 GPRESSURE: 158560 2.7337 -70.0379 -102.134 111.502 -140.941 118.928 -134.156 88.4847 -183.891 PRESSAVG: 158560 9.13094 -77.0488 169.235 -40.22 108.137 -44.9424 154.75 -0.0741628 -11.802 GPRESSAVG: 158560 8.0013 -83.2328 166.817 -38.0472 95.6662 -50.4825 166.16 -1.74961 -0.427372 TIMING: 158560 CPU: 499.958, 0.00310708/step Wall: 499.958, 0.00310708/step, 0.294689 hours remaining, 234.390625 MB of memory in use. ENERGY: 158560 4005.0565 20465.7684 14752.8631 247.2590 -202484.6094 2732.7671 119.7946 0.0000 52488.6275 -107672.4731 301.6529 -160161.1006 -107322.2590 300.1584 -133.2802 -107.3660 767542.1194 35.1554 34.4134 PRESSURE: 158600 -105.46 45.1015 156.127 66.643 -55.2919 -87.2546 62.199 7.61481 72.0191 GPRESSURE: 158600 -151.007 74.722 160.92 -16.3237 72.025 -104.693 127.328 -35.7202 80.8038 PRESSAVG: 158600 -45.3455 -43.2336 10.4865 -25.2614 -36.128 -176.641 -80.0114 -98.6386 66.5859 GPRESSAVG: 158600 -41.5352 -38.9259 13.9362 -29.4058 -25.3423 -172.422 -86.2716 -92.6426 54.3417 TIMING: 158600 CPU: 500.082, 0.00310406/step Wall: 500.082, 0.00310405/step, 0.294368 hours remaining, 234.390625 MB of memory in use. ENERGY: 158600 3989.4825 20700.6223 14816.4454 252.7869 -202576.0814 2963.0663 111.2446 0.0000 52103.0472 -107639.3862 299.4369 -159742.4334 -107276.2948 299.9544 -29.5777 0.6072 767231.3379 -4.9625 -4.1786 PRESSURE: 158640 -67.776 -146.519 -47.1963 -150.847 91.4191 -48.5469 -150.547 70.1394 -37.9212 GPRESSURE: 158640 -7.337 -144.546 -82.2781 -52.7543 78.4154 -107.581 -88.7267 -69.539 -14.1532 PRESSAVG: 158640 6.26874 20.384 102.54 24.7961 52.8279 -55.848 12.7351 52.6747 53.5395 GPRESSAVG: 158640 -0.607843 20.7824 99.0303 21.2437 49.5666 -49.7312 20.3027 38.5872 60.1116 TIMING: 158640 CPU: 500.205, 0.00308216/step Wall: 500.205, 0.00308216/step, 0.292258 hours remaining, 234.390625 MB of memory in use. ENERGY: 158640 3966.1915 20651.4950 14803.5834 245.7133 -202365.8824 2831.1758 113.4230 0.0000 52140.4290 -107613.8713 299.6518 -159754.3004 -107253.4959 300.2162 -4.7594 18.9751 767627.0659 37.5454 36.3568 PRESSURE: 158680 194.829 52.6827 166.959 74.137 197.554 -261.604 104.58 -161.828 716.424 GPRESSURE: 158680 202.334 79.6521 49.5512 59.9822 247.812 -233.986 14.4661 -129.812 762.759 PRESSAVG: 158680 88.8613 36.7683 -42.7362 52.3485 -40.5033 -109.81 -136.163 10.9926 -14.7433 GPRESSAVG: 158680 92.3411 52.1875 -35.0078 44.6862 -38.5643 -118.286 -140.333 18.22 -17.6653 TIMING: 158680 CPU: 500.33, 0.0031221/step Wall: 500.33, 0.0031221/step, 0.296009 hours remaining, 234.390625 MB of memory in use. ENERGY: 158680 4014.5388 20648.6447 14801.0908 251.0984 -202986.9737 3452.3356 122.9221 0.0000 52125.9248 -107570.4185 299.5684 -159696.3433 -107210.9128 300.8148 369.6024 404.3017 767562.5385 11.2049 12.0372 PRESSURE: 158720 332.004 -279.889 -308.152 -232.519 195.437 363.757 -333.228 416.724 -38.3603 GPRESSURE: 158720 386.552 -264.561 -323.226 -125.766 137.036 284.031 -219.686 419.23 36.3375 PRESSAVG: 158720 70.363 -84.1276 29.8435 -46.4779 6.22738 -53.9509 -12.3909 18.8292 30.8689 GPRESSAVG: 158720 72.704 -87.3905 28.155 -36.241 2.15865 -49.043 -14.2982 10.8551 32.0457 TIMING: 158720 CPU: 500.454, 0.00310328/step Wall: 500.454, 0.00310328/step, 0.294191 hours remaining, 234.390625 MB of memory in use. ENERGY: 158720 4005.9231 20632.0249 14835.6303 245.3039 -202840.1686 3268.6330 119.0839 0.0000 52222.9270 -107510.6423 300.1259 -159733.5693 -107150.5292 300.1368 163.0269 186.6415 768502.1251 35.8197 35.6361 PRESSURE: 158760 400.57 84.8742 -217.227 100.424 63.319 -125.033 -169.48 -53.9237 -308.581 GPRESSURE: 158760 356.25 -8.5135 -201.967 -62.3651 98.0087 -78.506 -101.657 -51.645 -217.618 PRESSAVG: 158760 52.0136 36.7009 -34.4302 69.0557 -51.1838 54.3483 -18.9507 117.239 -8.33368 GPRESSAVG: 158760 49.2553 25.3854 -40.1881 63.2941 -51.0558 53.6653 -13.5054 128.848 -4.0235 TIMING: 158760 CPU: 500.577, 0.0030731/step Wall: 500.577, 0.0030731/step, 0.291295 hours remaining, 234.390625 MB of memory in use. ENERGY: 158760 3972.4951 20578.5212 14790.3372 231.2731 -202630.0651 3167.5194 107.7049 0.0000 52225.6710 -107556.5431 300.1416 -159782.2141 -107195.1107 300.0066 51.7691 78.8802 768592.5663 -2.5013 -1.9413 PRESSURE: 158800 294.736 72.7039 -285.116 86.6582 12.4875 170.324 -174.787 171.863 159.566 GPRESSURE: 158800 256.296 86.8769 -373.562 84.087 -2.73245 64.131 -23.4435 -23.9697 276.471 PRESSAVG: 158800 -103.184 -19.331 -93.4886 -7.59957 89.2088 3.55652 -18.7684 34.4039 23.0634 GPRESSAVG: 158800 -99.8175 -16.5229 -92.8192 -5.19942 92.4552 -3.5797 -19.9756 23.78 14.4607 TIMING: 158800 CPU: 500.701, 0.0031002/step Wall: 500.701, 0.0031002/step, 0.29383 hours remaining, 234.390625 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: 158800 3999.7180 20517.6335 14830.3161 234.2065 -202834.3400 3298.0674 110.8989 0.0000 52173.4072 -107670.0924 299.8413 -159843.4996 -107302.5302 299.7278 155.5965 176.6783 767763.5142 3.0295 2.3662 PRESSURE: 158840 -507.254 57.2441 84.2614 92.3712 -388.428 83.8188 187 95.0506 -88.7837 GPRESSURE: 158840 -381.237 -43.2212 63.1554 134.214 -371.104 166.032 217.038 97.3671 -104.393 PRESSAVG: 158840 -13.6802 21.1356 -116.23 43.7792 38.586 -7.06982 3.42847 -0.728183 16.357 GPRESSAVG: 158840 -10.9942 23.6096 -110.291 48.4358 32.5811 -0.635553 -10.299 8.85782 20.306 TIMING: 158840 CPU: 500.825, 0.00310155/step Wall: 500.825, 0.00310155/step, 0.293924 hours remaining, 234.390625 MB of memory in use. ENERGY: 158840 4072.3567 20591.4161 14801.6156 237.9131 -202608.5170 3054.9936 116.8174 0.0000 52115.6205 -107617.7838 299.5092 -159733.4044 -107258.6504 299.9005 -328.1554 -285.5778 768903.7663 13.7543 13.9643 PRESSURE: 158880 73.8257 -288.29 -118.31 -243.364 -199.649 196.244 -77.4562 239.522 -113.441 GPRESSURE: 158880 110.526 -274.313 -30.8057 -108.111 -196.405 191.019 32.9284 173.961 -88.1376 PRESSAVG: 158880 -33.9154 17.4056 20.1075 59.3214 51.6717 78.2332 86.0666 113.283 -16.9949 GPRESSAVG: 158880 -33.5633 10.8464 17.6879 59.2276 52.6 87.3959 102.942 113.016 -18.5406 TIMING: 158880 CPU: 500.949, 0.00308296/step Wall: 500.949, 0.00308295/step, 0.292127 hours remaining, 234.390625 MB of memory in use. ENERGY: 158880 3950.3562 20583.1448 14888.9334 246.5837 -202644.7999 3152.9893 115.4750 0.0000 52025.8484 -107681.4691 298.9933 -159707.3174 -107323.0135 299.6525 -79.7546 -58.0057 768534.8847 0.2538 0.1654 PRESSURE: 158920 158.926 -6.22203 -98.0856 15.6488 -207.096 -251.728 -85.8773 -207.748 -90.7673 GPRESSURE: 158920 174.114 87.4296 -74.9148 -74.5741 -118.172 -219.337 -44.3206 -177.021 -95.5915 PRESSAVG: 158920 87.2798 15.0147 60.9097 44.3681 -96.1417 -56.4405 79.7362 -22.6424 -35.3816 GPRESSAVG: 158920 77.8592 14.2586 57.3121 43.5095 -91.3389 -67.7044 68.2863 -31.8538 -31.8539 TIMING: 158920 CPU: 501.073, 0.00310531/step Wall: 501.073, 0.00310531/step, 0.294211 hours remaining, 234.390625 MB of memory in use. ENERGY: 158920 4015.2288 20553.2646 14873.9948 247.7499 -202834.8773 3254.5383 116.5716 0.0000 52121.0648 -107652.4645 299.5405 -159773.5293 -107297.3681 299.4249 -46.3122 -13.2168 766650.1749 -14.7478 -15.1112 PRESSURE: 158960 190.82 111.795 -151.35 106.082 -78.1635 158.837 -59.1295 182.262 101.52 GPRESSURE: 158960 221.496 135.204 -188.611 -23.3414 -60.6494 80.96 -83.2266 108.061 100.984 PRESSAVG: 158960 94.293 61.6651 -131.395 69.6625 -63.8734 0.450467 -81.8159 35.5986 32.7956 GPRESSAVG: 158960 99.1871 71.0373 -128.362 61.467 -64.2814 0.871093 -86.7461 39.4007 28.8269 TIMING: 158960 CPU: 501.197, 0.00308827/step Wall: 501.197, 0.00308827/step, 0.292562 hours remaining, 234.390625 MB of memory in use. ENERGY: 158960 3952.0826 20775.0918 14850.2063 244.2618 -202485.0095 3117.8940 110.4696 0.0000 51741.0304 -107693.9731 297.3564 -159435.0035 -107347.7896 299.3986 71.3923 87.2770 768023.5537 21.0718 21.2442 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 -143.247 204.84 139.886 202.444 363.673 -75.8332 250.239 -106.074 270.798 GPRESSURE: 159000 -61.4205 131.318 109.029 206.316 297.18 -48.5888 187.119 -42.5838 350.4 PRESSAVG: 159000 16.0308 15.5264 -120.171 11.2887 22.8205 22.1594 -11.4258 29.9133 -30.7252 GPRESSAVG: 159000 9.9765 7.94626 -119.021 25.9402 23.5953 23.4824 -17.1177 33.3596 -24.9777 TIMING: 159000 CPU: 501.405, 0.00520961/step Wall: 501.405, 0.00520961/step, 0.493466 hours remaining, 234.390625 MB of memory in use. ENERGY: 159000 3951.1557 20627.4519 14818.6539 239.0701 -202606.9014 3095.5949 109.7435 0.0000 52081.3632 -107683.8683 299.3123 -159765.2315 -107326.2397 299.5525 163.7411 195.3863 768454.5068 2.7087 2.8647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 PRESSURE: 159040 -186.008 -110.326 -175.13 -87.7841 -153.906 63.335 -73.6632 87.3558 78.8944 GPRESSURE: 159040 -197.987 -109.33 -191.484 -49.3718 -114.078 65.7299 -40.6899 145.271 131.336 PRESSAVG: 159040 87.0707 9.06899 -201 15.266 -48.3023 42.8975 -91.6905 31.4013 16.5105 GPRESSAVG: 159040 96.5913 15.9803 -199.64 10.8843 -49.3384 41.2277 -70.4935 33.6087 9.00211 TIMING: 159040 CPU: 501.532, 0.00316759/step Wall: 501.532, 0.00316759/step, 0.300006 hours remaining, 234.390625 MB of memory in use. ENERGY: 159040 4024.8772 20533.7902 14782.5670 272.7438 -202664.9949 3230.1074 118.8658 0.0000 52023.9360 -107678.1075 298.9823 -159702.0435 -107328.9433 299.7128 -87.0065 -60.2429 769457.8916 18.4263 18.7517 PRESSURE: 159080 -130.908 11.2968 -108.555 70.7274 -324.87 -9.19159 -85.316 133.882 -390.734 GPRESSURE: 159080 -140.477 33.603 -74.9266 -7.85628 -227.944 -90.0048 -94.8763 50.6609 -404.987 PRESSAVG: 159080 -91.7791 -26.5068 0.795745 17.9546 -10.7535 87.569 62.035 178.707 -74.6127 GPRESSAVG: 159080 -103.985 -23.1549 -5.57562 15.4803 -3.33381 83.3008 56.2835 177.634 -72.5729 TIMING: 159080 CPU: 501.654, 0.00305967/step Wall: 501.654, 0.00305967/step, 0.289751 hours remaining, 234.390625 MB of memory in use. ENERGY: 159080 3995.5491 20466.9032 14817.9591 267.6332 -202623.5758 3169.8395 125.9075 0.0000 52134.8753 -107644.9088 299.6198 -159779.7842 -107280.3809 299.5777 -282.1706 -257.8027 770566.5199 -59.0484 -59.9639 PRESSURE: 159120 -569.644 117.712 -181.807 136.817 -120.305 -30.7993 -119.398 112.207 -132.739 GPRESSURE: 159120 -474.13 133.671 -68.2912 83.1195 -111.977 56.9758 -156.454 81.1198 -150.536 PRESSAVG: 159120 -11.6109 57.6369 -14.0819 102.306 37.9315 -65.6546 24.8264 81.6946 34.9626 GPRESSAVG: 159120 0.429305 46.6283 -11.5102 96.5486 28.1199 -56.7205 27.9165 76.1673 35.5641 TIMING: 159120 CPU: 501.778, 0.00309713/step Wall: 501.778, 0.00309713/step, 0.293263 hours remaining, 234.390625 MB of memory in use. ENERGY: 159120 4055.9041 20442.8658 14841.0886 242.8576 -202748.3768 3305.5623 110.7893 0.0000 51944.3046 -107805.0044 298.5246 -159749.3090 -107444.3431 299.1377 -274.2295 -245.5476 769980.1592 20.4277 21.3711 PRESSURE: 159160 195.75 59.5962 31.7974 39.022 67.848 -81.6564 97.5039 -3.30271 -271.953 GPRESSURE: 159160 183.259 -25.5235 22.6951 99.1322 123.097 -205.684 421.766 7.56409 -230.564 PRESSAVG: 159160 131.439 66.3368 0.584996 67.9579 51.5385 -68.0735 56.1094 44.1948 -39.9483 GPRESSAVG: 159160 121.736 65.2899 6.62597 86.6259 59.7656 -71.2488 55.0072 41.9514 -38.8934 TIMING: 159160 CPU: 501.902, 0.00309228/step Wall: 501.902, 0.00309228/step, 0.29277 hours remaining, 234.390625 MB of memory in use. ENERGY: 159160 3942.3344 20448.4587 14882.9329 247.6442 -202974.6302 3251.3254 111.6848 0.0000 52235.8541 -107854.3957 300.2002 -160090.2498 -107487.0696 299.1075 -2.7848 25.2643 769052.0096 47.6764 47.5360 PRESSURE: 159200 267.771 -112.286 -98.7127 -134.655 126.959 -205.254 -79.9354 -198.321 -137.302 GPRESSURE: 159200 360.745 -192.449 -91.0617 -93.1427 14.6809 -145.06 -145.179 -97.076 -33.8786 PRESSAVG: 159200 106.865 20.0416 35.5816 -15.9128 -13.1181 -18.9308 88.6305 15.6894 38.9522 GPRESSAVG: 159200 111.384 29.0454 22.1991 -30.3096 -18.4091 -21.2581 82.6182 18.5707 39.7615 TIMING: 159200 CPU: 502.026, 0.00310823/step Wall: 502.026, 0.00310823/step, 0.294246 hours remaining, 234.390625 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: 159200 4008.9175 20595.8703 14788.6287 245.3562 -203080.2779 3385.2055 110.0645 0.0000 52168.8307 -107777.4045 299.8150 -159946.2352 -107417.1628 299.1790 85.8094 113.8492 767733.6469 44.2331 44.2454 PRESSURE: 159240 156.617 -21.1875 14.4559 2.50569 -291.627 79.9785 -25.473 46.2846 34.5899 GPRESSURE: 159240 94.1647 14.3785 21.9708 126.836 -126.656 106.509 9.39938 16.4776 20.5463 PRESSAVG: 159240 -66.3311 26.5964 30.0955 19.6415 37.0714 -13.2611 17.3888 -14.4977 -72.0407 GPRESSAVG: 159240 -64.9803 30.6332 39.4267 26.1396 33.7955 -5.62693 18.1392 -13.1591 -71.1033 TIMING: 159240 CPU: 502.151, 0.0031194/step Wall: 502.151, 0.0031194/step, 0.295268 hours remaining, 234.390625 MB of memory in use. ENERGY: 159240 3990.5420 20658.3832 14787.3806 216.5495 -202676.3576 3002.6782 116.9809 0.0000 52130.7767 -107773.0664 299.5963 -159903.8431 -107419.1343 299.3450 -33.4734 -3.9818 769344.1330 -33.7668 -34.0961 PRESSURE: 159280 209.769 12.3475 287.068 87.6984 70.2613 73.6665 247.375 -17.8981 578.424 GPRESSURE: 159280 286.269 -47.4964 254.722 16.8036 71.1487 65.7123 207.915 -11.6149 593.617 PRESSAVG: 159280 115.569 21.8609 74.3767 81.5352 -138.238 106.296 40.7317 36.6761 30.8653 GPRESSAVG: 159280 115.675 14.8414 70.8 66.6639 -130.541 98.0384 34.0604 32.0417 22.4412 TIMING: 159280 CPU: 502.276, 0.00312862/step Wall: 502.276, 0.00312862/step, 0.296107 hours remaining, 234.390625 MB of memory in use. ENERGY: 159280 4023.1576 20476.2828 14840.5415 266.5066 -202938.3032 3172.7922 106.7979 0.0000 52279.6758 -107772.5490 300.4520 -160052.2247 -107405.7745 299.1812 286.1516 317.0115 768863.2659 2.7322 2.5248 PRESSURE: 159320 28.5969 0.263455 76.308 66.9202 64.6874 -69.6816 -43.1091 -129.866 -112.835 GPRESSURE: 159320 0.650175 69.5496 82.3334 110.373 110.083 -77.9593 66.7637 -131.424 -44.7986 PRESSAVG: 159320 28.2357 -35.85 135.517 31.932 -108.553 -40.1644 51.1968 -113.383 36.8889 GPRESSAVG: 159320 27.3553 -32.9365 131.391 41.6727 -117.39 -41.2067 58.2763 -102.132 49.6801 TIMING: 159320 CPU: 502.4, 0.00310679/step Wall: 502.4, 0.00310679/step, 0.294006 hours remaining, 234.390625 MB of memory in use. ENERGY: 159320 4032.4672 20550.6356 14854.9741 253.3188 -203286.0181 3507.7120 114.6519 0.0000 52121.7518 -107850.5066 299.5444 -159972.2585 -107494.3638 299.9501 -6.5168 21.9781 768391.7944 -14.4762 -13.4515 PRESSURE: 159360 -345.355 48.3011 77.9066 95.7993 -3.85659 19.1799 -45.0735 -56.082 333.535 GPRESSURE: 159360 -166.705 28.1831 -28.6626 59.7498 -8.37722 -47.1781 -57.473 11.8185 233.955 PRESSAVG: 159360 -45.8957 -7.8132 10.2455 52.0048 18.4679 44.4794 -123.141 -31.4064 -49.9351 GPRESSAVG: 159360 -45.1704 -12.4547 13.2233 49.6703 26.4159 47.0454 -114.372 -42.4959 -58.4122 TIMING: 159360 CPU: 502.524, 0.00309613/step Wall: 502.524, 0.00309613/step, 0.292963 hours remaining, 234.390625 MB of memory in use. ENERGY: 159360 4027.9321 20670.6519 14821.6571 258.0064 -202688.8002 3149.3197 112.8408 0.0000 51770.5541 -107877.8380 297.5261 -159648.3921 -107519.5106 299.3741 -5.2254 19.6242 768082.5898 -25.7877 -25.7222 PRESSURE: 159400 -100.627 18.9529 44.4159 9.98435 -116.705 -214.965 -4.26497 -213.556 -616.77 GPRESSURE: 159400 -92.0395 -81.5015 20.8753 113.193 -27.2635 -183.315 41.0947 -174.276 -622.269 PRESSAVG: 159400 18.1944 -1.60413 -13.4508 15.7322 -18.6033 -85.3589 -108.152 -115.894 31.6451 GPRESSAVG: 159400 15.0816 1.88096 -9.20402 21.3459 -20.8754 -83.9263 -122.824 -106.548 38.4839 TIMING: 159400 CPU: 502.648, 0.00310554/step Wall: 502.648, 0.00310554/step, 0.293818 hours remaining, 234.390625 MB of memory in use. ENERGY: 159400 3991.0298 20591.1849 14839.9040 232.9827 -202977.0051 3276.2485 124.4716 0.0000 52076.3964 -107844.7871 299.2838 -159921.1835 -107484.3052 299.3836 -278.0339 -247.1908 768287.4995 10.4121 10.8967 PRESSURE: 159440 286.13 -104.226 25.5443 -132.539 -102.701 -174.952 1.84323 -96.8569 109.306 GPRESSURE: 159440 321.464 -108.505 95.6812 -7.33734 -39.4786 -166.113 -21.251 -50.9469 99.6725 PRESSAVG: 159440 11.5236 -23.8778 47.3499 -52.8682 8.2965 -49.332 23.9016 -9.3043 -15.4997 GPRESSAVG: 159440 17.2345 -15.505 54.3555 -50.6264 9.35138 -43.4356 34.1894 -18.6278 -22.8718 TIMING: 159440 CPU: 502.772, 0.00309884/step Wall: 502.772, 0.00309884/step, 0.29315 hours remaining, 234.390625 MB of memory in use. ENERGY: 159440 4063.3962 20638.4672 14799.2602 248.4024 -203218.4196 3344.5668 120.7167 0.0000 52091.9994 -107911.6106 299.3734 -160003.6100 -107547.2455 299.9242 97.5784 127.2194 766711.9319 1.4401 1.2380 PRESSURE: 159480 -130.085 -76.9556 -106.115 -76.57 178.259 -147.6 -110.168 -45.6715 492.681 GPRESSURE: 159480 -137.447 -3.86128 -50.0515 -99.5117 226.669 -32.9924 -19.3897 -22.3085 522.184 PRESSAVG: 159480 -21.4535 -58.4217 -40.211 -67.4778 -0.813866 -118.381 -58.2115 -16.9801 16.4998 GPRESSAVG: 159480 -25.2351 -68.1047 -44.8092 -75.6651 -2.09447 -119.564 -51.9961 -22.3357 22.2214 TIMING: 159480 CPU: 502.896, 0.0031057/step Wall: 502.896, 0.0031057/step, 0.293764 hours remaining, 234.390625 MB of memory in use. ENERGY: 159480 3957.9389 20501.1846 14790.3709 244.9087 -202746.4498 3156.7428 118.9785 0.0000 52013.2888 -107963.0365 298.9211 -159976.3253 -107603.1780 299.3316 180.2852 203.8019 768926.1739 -1.9225 -1.7027 PRESSURE: 159520 19.5316 -47.3656 28.26 -20.0296 -151.724 109.965 35.7487 174.181 -217.391 GPRESSURE: 159520 108.762 18.8531 59.8777 -11.7467 -144.357 146.696 -2.59664 82.8054 -227.738 PRESSAVG: 159520 11.1771 -36.0068 21.7676 -26.7654 1.89569 6.55179 40.8341 89.3329 15.2367 GPRESSAVG: 159520 11.8671 -32.0101 21.3508 -23.1024 2.0696 4.18849 38.9261 94.1363 11.6821 TIMING: 159520 CPU: 503.021, 0.00311585/step Wall: 503.021, 0.00311585/step, 0.29469 hours remaining, 234.390625 MB of memory in use. ENERGY: 159520 4010.6202 20562.8309 14775.0121 247.1462 -202889.5262 3305.2017 114.3043 0.0000 51832.4851 -108041.9258 297.8820 -159874.4109 -107687.7778 298.5477 -116.5277 -87.7777 768597.5917 9.4365 8.5396 PRESSURE: 159560 -135.93 -80.7709 197.909 -58.7365 18.1479 180.611 225.239 145.072 -70.5133 GPRESSURE: 159560 -53.7692 -90.8165 163.664 9.25285 -13.6789 151.974 249.145 43.8513 -44.5755 PRESSAVG: 159560 155.717 9.47617 22.872 34.0022 -163.931 87.6732 43.9126 94.5912 -65.7477 GPRESSAVG: 159560 161.533 2.86351 11.6628 28.5072 -169.519 78.059 34.3758 109.734 -64.0284 TIMING: 159560 CPU: 503.145, 0.00310874/step Wall: 503.145, 0.00310874/step, 0.293983 hours remaining, 234.390625 MB of memory in use. ENERGY: 159560 3979.7551 20654.9318 14790.1044 255.7792 -202632.1646 2976.0122 115.8747 0.0000 51950.0629 -107909.6444 298.5577 -159859.7073 -107547.9225 299.3014 -62.7650 -37.3412 768582.6323 -24.6536 -24.0048 PRESSURE: 159600 157.245 12.0685 300.446 27.7743 -30.9474 88.4316 345.098 43.4635 189.31 GPRESSURE: 159600 179.096 28.3196 292.151 11.4231 82.5056 14.154 378.897 150.292 125.913 PRESSAVG: 159600 118.541 68.5941 137.748 85.3138 -80.929 188.285 164.818 136.375 54.2712 GPRESSAVG: 159600 108.824 73.999 149.267 90.6425 -69.6059 195.286 166.05 127.03 51.3968 TIMING: 159600 CPU: 503.269, 0.00309122/step Wall: 503.269, 0.00309122/step, 0.292292 hours remaining, 234.390625 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: 159600 3915.9668 20528.7638 14835.6324 241.4122 -202776.9458 3302.2012 115.8491 0.0000 52009.5416 -107827.5787 298.8996 -159837.1203 -107454.0365 299.2802 105.2024 129.1717 768050.0175 30.6277 30.2050 PRESSURE: 159640 234.132 36.5526 -49.5887 45.9842 -266.603 331.109 -37.3862 345.103 120.151 GPRESSURE: 159640 192.505 82.0416 -67.1054 67.0604 -192.897 255.823 -121.64 175.836 160.428 PRESSAVG: 159640 12.2597 39.0196 7.26692 55.0185 -27.8949 125.468 43.5068 123.813 -63.0791 GPRESSAVG: 159640 16.2803 43.7585 -0.309544 44.9903 -29.9371 127.91 52.8508 117.554 -63.0231 TIMING: 159640 CPU: 503.392, 0.00307492/step Wall: 503.392, 0.00307492/step, 0.290717 hours remaining, 234.390625 MB of memory in use. ENERGY: 159640 3944.4823 20519.6596 14809.5507 245.2531 -202781.9651 3117.9285 118.6636 0.0000 52154.5834 -107871.8439 299.7331 -160026.4273 -107509.7677 298.7718 29.2266 53.3454 768023.6129 -26.2381 -25.5600 PRESSURE: 159680 147.052 -51.7343 -14.8271 -45.9865 -177.899 -270.888 -10.4648 -278.931 235.605 GPRESSURE: 159680 239.433 -71.8644 39.8884 104.798 -157.661 -245.491 -9.81029 -75.4811 187.44 PRESSAVG: 159680 28.6485 44.9034 -21.4846 46.5719 -63.9463 24.567 -13.0074 26.0265 -11.2509 GPRESSAVG: 159680 29.6928 41.332 -14.8366 56.3999 -67.0717 25.2938 -19.689 37.664 -10.1587 TIMING: 159680 CPU: 503.516, 0.00309115/step Wall: 503.516, 0.00309115/step, 0.292217 hours remaining, 234.390625 MB of memory in use. ENERGY: 159680 3940.5815 20557.9750 14813.2120 248.9710 -203242.5326 3397.5982 120.9609 0.0000 52349.4079 -107813.8261 300.8528 -160163.2340 -107450.3101 299.0778 68.2526 89.7373 766479.4749 -15.5162 -15.8459 PRESSURE: 159720 127.764 -210.651 116.593 -204.534 162.876 262.143 145.652 290.304 -18.8504 GPRESSURE: 159720 233.918 -262.889 172.804 -283.196 115.634 282.341 56.398 171.563 -4.14579 PRESSAVG: 159720 95.0149 -88.886 -48.1715 -82.7338 -49.621 -16.6148 -28.997 -11.7555 82.6937 GPRESSAVG: 159720 94.1061 -90.968 -49.6475 -76.838 -52.3566 -20.4062 -29.2051 -21.8757 87.0001 TIMING: 159720 CPU: 503.64, 0.00311885/step Wall: 503.64, 0.00311885/step, 0.294801 hours remaining, 234.390625 MB of memory in use. ENERGY: 159720 3968.1570 20465.5834 14837.6299 272.9829 -203182.8084 3466.2293 115.8990 0.0000 52255.6324 -107800.6945 300.3138 -160056.3269 -107436.7963 300.4172 90.5966 115.1351 765046.3643 42.6959 42.9166 PRESSURE: 159760 33.8751 54.0353 -80.6523 71.5927 -11.2341 -128.632 -64.1923 -104.503 -135.251 GPRESSURE: 159760 -20.1791 110.87 -48.6707 -15.4837 128.911 -37.6356 -36.2748 -188.546 -126.764 PRESSAVG: 159760 110.5 -59.9633 -61.4242 -45.8692 62.7041 45.6807 -38.7942 82.521 -23.341 GPRESSAVG: 159760 110.586 -66.2129 -63.1739 -50.9696 65.409 46.9621 -28.2846 90.7705 -26.0858 TIMING: 159760 CPU: 503.763, 0.00307689/step Wall: 503.763, 0.00307689/step, 0.290801 hours remaining, 234.390625 MB of memory in use. ENERGY: 159760 4002.7365 20550.2264 14931.6250 252.4277 -202630.9899 2913.1380 121.3836 0.0000 52082.7594 -107776.6933 299.3203 -159859.4527 -107411.1903 299.5624 -37.5368 -6.0107 766963.5833 49.9544 49.9696 PRESSURE: 159800 216.717 43.5075 55.2916 72.8397 56.2012 -11.9114 68.7284 -5.69864 257.984 GPRESSURE: 159800 239.199 214.279 84.3199 27.5797 48.5806 -58.0083 82.1188 -5.37435 342.481 PRESSAVG: 159800 21.9098 -52.8599 95.3338 -33.1722 -145.099 -85.9276 110.425 -75.1384 -1.68272 GPRESSAVG: 159800 23.7423 -42.9723 94.7892 -28.3577 -144.76 -87.1702 104.148 -80.5532 -3.82395 TIMING: 159800 CPU: 503.887, 0.00309109/step Wall: 503.887, 0.00309109/step, 0.292108 hours remaining, 234.390625 MB of memory in use. ENERGY: 159800 3964.5126 20567.8915 14784.8744 249.2514 -203201.7322 3375.4060 109.3842 0.0000 52230.1579 -107920.2540 300.1674 -160150.4119 -107560.8472 299.0098 176.9674 210.0867 766066.4603 -41.6239 -41.6139 PRESSURE: 159840 -94.4032 169.814 61.5083 192.378 30.8833 -139.993 45.9916 -170.908 -34.4224 GPRESSURE: 159840 -65.7922 87.6434 63.1537 124.184 94.0332 -177.134 44.758 71.658 -61.6202 PRESSAVG: 159840 51.323 -68.1791 85.6875 -39.4385 68.295 28.7208 85.5811 1.75935 17.3714 GPRESSAVG: 159840 46.7651 -73.1922 90.7323 -41.9974 70.9436 29.2231 83.2292 3.20907 20.1205 TIMING: 159840 CPU: 504.011, 0.00310032/step Wall: 504.011, 0.00310032/step, 0.292946 hours remaining, 234.390625 MB of memory in use. ENERGY: 159840 3969.4023 20739.8887 14845.9532 252.4610 -202795.6924 2909.1913 105.6368 0.0000 52052.8554 -107920.3038 299.1485 -159973.1591 -107549.4573 299.2653 -32.6474 -11.1264 767194.6464 45.6631 45.9431 PRESSURE: 159880 -295.411 -5.27904 57.0422 10.1979 111.601 198.411 40.4829 191.561 -307.9 GPRESSURE: 159880 -177.884 107.471 135.471 -62.7488 62.2873 181.986 61.2861 169.289 -281.729 PRESSAVG: 159880 -56.2552 -48.9892 68.6571 -34.5344 -63.6679 40.3306 50.5575 23.0691 -28.0835 GPRESSAVG: 159880 -57.1431 -50.1803 68.8817 -36.3263 -64.2524 43.5656 46.3613 27.4713 -27.7413 TIMING: 159880 CPU: 504.135, 0.00309785/step Wall: 504.135, 0.00309785/step, 0.292678 hours remaining, 234.390625 MB of memory in use. ENERGY: 159880 3996.5447 20675.9562 14794.1790 269.2353 -202877.4365 2984.4672 107.9382 0.0000 52058.5383 -107990.5776 299.1811 -160049.1159 -107628.6093 299.5448 -163.9033 -132.4419 768115.7607 -49.3355 -49.7123 PRESSURE: 159920 586.223 188.676 35.3575 209.785 307.068 -232.854 2.64503 -208.87 -149.001 GPRESSURE: 159920 486.216 226.001 52.6773 166.416 324.141 -186.805 -14.7603 -285.43 -2.59559 PRESSAVG: 159920 127.706 29.1674 -70.3041 46.6959 -46.3298 12.0098 -89.2207 39.4511 27.4528 GPRESSAVG: 159920 126.214 33.8184 -72.7912 45.8882 -45.3808 7.98055 -80.7515 39.2389 28.7702 TIMING: 159920 CPU: 504.258, 0.00306365/step Wall: 504.258, 0.00306365/step, 0.289413 hours remaining, 234.390625 MB of memory in use. ENERGY: 159920 3959.6312 20569.7219 14849.0222 264.0916 -203132.3248 3185.3673 120.2570 0.0000 52098.9807 -108085.2531 299.4136 -160184.2338 -107722.2489 299.2561 248.0969 269.2539 767350.3337 36.2762 36.5345 PRESSURE: 159960 91.7781 -184.334 146.843 -137.515 313.39 121.731 104.601 104.836 188.801 GPRESSURE: 159960 243.87 -123.081 82.5992 -25.4901 312.797 106.727 112.058 29.9612 136.788 PRESSAVG: 159960 3.84627 -98.6006 17.73 -64.556 3.72848 21.242 -20.4765 20.2231 23.4169 GPRESSAVG: 159960 12.005 -100.334 15.9154 -54.8189 0.156941 24.3658 -15.0706 16.1943 18.5274 TIMING: 159960 CPU: 504.381, 0.00308015/step Wall: 504.381, 0.00308016/step, 0.290938 hours remaining, 234.390625 MB of memory in use. ENERGY: 159960 3971.9452 20652.0792 14806.5572 263.5222 -203705.6304 3568.7571 112.3444 0.0000 52237.2114 -108093.2137 300.2080 -160330.4251 -107730.8915 299.5486 197.9898 231.1518 766757.1240 10.3306 10.2298 PRESSURE: 160000 -206.021 -76.0611 -95.7768 -63.1333 -202.488 300.312 -119.876 218.716 -27.4911 GPRESSURE: 160000 -189.913 -85.97 -55.6268 -105.591 -195.678 294.273 -85.2335 259.409 33.9401 PRESSAVG: 160000 4.56862 -60.2112 41.9552 -22.3013 -57.0942 84.1858 17.7029 34.5891 7.35493 GPRESSAVG: 160000 -0.184694 -60.2005 35.1158 -26.1497 -54.6587 82.9867 16.9015 28.0184 10.3516 TIMING: 160000 CPU: 504.506, 0.0031293/step Wall: 504.506, 0.0031293/step, 0.295545 hours remaining, 234.390625 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: 160000 3993.9459 20728.2685 14848.2039 235.4518 -203381.8319 3369.9774 118.2428 0.0000 51985.1589 -108102.5826 298.7594 -160087.7415 -107748.4431 299.8548 -145.3333 -117.2171 766693.2822 -15.0569 -14.8306 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 -244.066 -91.56 20.3763 -128.165 80.4397 77.7728 10.4227 78.347 -158.175 GPRESSURE: 160040 -131.527 45.4942 84.6139 -220.419 83.2055 24.0145 -28.1541 121.815 -174.546 PRESSAVG: 160040 84.6786 -4.08914 -3.54724 -24.0067 -135.148 -20.5744 -32.0204 -68.2064 37.7969 GPRESSAVG: 160040 89.6276 -2.14877 -2.27117 -30.3303 -135.397 -25.9512 -40.9211 -50.6312 32.4941 TIMING: 160040 CPU: 504.675, 0.00421651/step Wall: 504.675, 0.00421651/step, 0.398179 hours remaining, 234.390625 MB of memory in use. ENERGY: 160040 3982.7811 20634.9618 14807.6295 249.7869 -202635.4364 2781.2702 111.6272 0.0000 51982.8143 -108084.5654 298.7459 -160067.3797 -107721.9323 299.2868 -107.2673 -74.2892 767549.1179 -4.2241 -4.4252 PRESSURE: 160080 211.252 -111.672 -33.0035 -130.182 -31.7547 -214.598 0.933901 -187.539 74.9854 GPRESSURE: 160080 152.075 -70.8132 -14.6387 -86.5649 43.7199 -361.805 25.6259 -198.353 139.444 PRESSAVG: 160080 27.9237 -67.4472 16.0308 -93.4827 -15.5457 -27.1441 25.1668 6.09555 -20.2757 GPRESSAVG: 160080 16.8082 -62.8082 18.1764 -93.1818 -15.397 -16.6675 29.9347 -17.7295 -8.15544 TIMING: 160080 CPU: 504.798, 0.00309559/step Wall: 504.798, 0.0030956/step, 0.292293 hours remaining, 234.390625 MB of memory in use. ENERGY: 160080 3991.3073 20662.1470 14800.3670 265.0344 -203143.9702 3224.2005 111.2367 0.0000 51977.3327 -108112.3446 298.7144 -160089.6772 -107746.3345 299.2701 84.8274 111.7463 766826.2801 -2.6326 -2.2481 PRESSURE: 160120 -45.9716 -41.6657 144.646 -63.1511 45.9589 -169.029 183.007 -120.641 331.902 GPRESSURE: 160120 -5.92778 -195.131 119.096 -16.3003 59.7131 -64.3086 214.434 -71.1227 357.122 PRESSAVG: 160120 20.152 -31.5779 22.1837 -48.5186 -90.0703 3.54726 71.0371 29.3479 -65.4747 GPRESSAVG: 160120 25.2459 -40.029 26.9884 -37.145 -92.5094 -0.925625 61.3142 46.1793 -69.2882 TIMING: 160120 CPU: 504.923, 0.00310358/step Wall: 504.923, 0.00310358/step, 0.293013 hours remaining, 234.390625 MB of memory in use. ENERGY: 160120 4004.0525 20436.5722 14847.1750 257.3182 -203176.0305 3044.5013 116.8382 0.0000 52401.5720 -108068.0010 301.1526 -160469.5730 -107706.0685 299.4654 110.6297 136.9692 766106.7367 -45.1310 -45.5172 PRESSURE: 160160 -18.5583 -47.8104 75.7972 -35.5488 29.9864 -225.437 80.4955 -137.143 -377.524 GPRESSURE: 160160 55.327 -121.863 -25.6491 -68.9887 84.3445 -319.842 169.432 -177.941 -412.197 PRESSAVG: 160160 54.9899 -152.428 -1.90172 -162.347 2.44035 -128.648 23.6747 -49.4737 10.5171 GPRESSAVG: 160160 65.4594 -161.102 0.404286 -166.826 -3.12892 -119.9 26.8978 -60.9963 8.15933 TIMING: 160160 CPU: 505.046, 0.00308858/step Wall: 505.046, 0.00308858/step, 0.291562 hours remaining, 234.390625 MB of memory in use. ENERGY: 160160 4012.1129 20523.1568 14778.6485 241.5987 -203060.0415 3131.9791 118.0233 0.0000 52223.3636 -108031.1586 300.1284 -160254.5222 -107660.1562 300.1241 -122.0320 -90.8417 766320.7626 22.6491 23.4966 PRESSURE: 160200 -21.6383 -142.991 26.1055 -131.037 227.211 -68.5119 -21.6234 -68.5084 -314.785 GPRESSURE: 160200 -21.8851 -141.966 45.157 -160.2 265.185 -72.9834 20.9335 -3.20781 -271.638 PRESSAVG: 160200 -67.4671 -141.547 93.1321 -125.82 -16.7503 -92.0123 80.1169 -55.9771 -118.064 GPRESSAVG: 160200 -79.4461 -123.109 87.671 -130.863 -4.5102 -105.303 84.4768 -36.6519 -118.837 TIMING: 160200 CPU: 505.17, 0.00309151/step Wall: 505.17, 0.00309151/step, 0.291804 hours remaining, 234.390625 MB of memory in use. ENERGY: 160200 4034.8089 20603.5948 14778.8977 228.2922 -203228.1500 3201.2700 124.9872 0.0000 52228.3242 -108027.9750 300.1569 -160256.2991 -107665.9864 299.9082 -36.4041 -9.4458 766483.9397 -67.4272 -67.5978 PRESSURE: 160240 -203.935 -40.3924 -35.8676 -18.3487 -55.8907 -92.6078 -130.349 -79.9344 237.861 GPRESSURE: 160240 -107.719 -101.905 -128.696 -26.5704 -86.5457 -134.755 -179.473 -94.96 244.084 PRESSAVG: 160240 -65.69 -116.319 -8.19687 -98.574 7.26628 -10.1143 -78.6231 -6.56249 68.9518 GPRESSAVG: 160240 -51.433 -122.714 -4.61404 -94.3391 -2.56714 -1.77376 -84.5421 -31.4582 64.2976 TIMING: 160240 CPU: 505.293, 0.00307563/step Wall: 505.293, 0.00307563/step, 0.290271 hours remaining, 234.390625 MB of memory in use. ENERGY: 160240 3954.8168 20601.8033 14756.5042 255.7599 -203077.8760 3079.4002 123.0500 0.0000 52224.1853 -108082.3564 300.1331 -160306.5416 -107708.8679 299.4484 -7.3214 16.6065 766578.0702 3.5094 3.4325 PRESSURE: 160280 373.156 -131.602 200.286 -130.37 -115.416 -82.0098 89.0964 -15.4302 -245.995 GPRESSURE: 160280 408.115 -185.162 71.3298 -155.643 -129.271 -34.9699 75.2955 47.0562 -179.669 PRESSAVG: 160280 55.8958 -111.686 101.019 -101.904 -79.407 -123.001 -2.29543 -101.94 13.3081 GPRESSAVG: 160280 48.6463 -121.628 95.5846 -91.9235 -75.4834 -128.782 -9.65552 -87.9585 18.8319 TIMING: 160280 CPU: 505.417, 0.00309465/step Wall: 505.417, 0.00309465/step, 0.292032 hours remaining, 234.390625 MB of memory in use. ENERGY: 160280 3980.1022 20413.3043 14833.6415 232.8204 -202829.8725 3108.6967 124.0027 0.0000 52073.7185 -108063.5862 299.2684 -160137.3047 -107700.2500 299.0854 3.9150 33.0581 766938.2670 -3.4010 -2.6684 LDB: ============= START OF LOAD BALANCING ============== 518.613 LDB: ============== END OF LOAD BALANCING =============== 518.613 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 518.614 PRESSURE: 160320 -10.8772 24.3514 -68.531 26.6733 -82.2071 -115.009 -131.645 -10.8057 354.536 GPRESSURE: 160320 112.339 -4.80893 -59.3429 95.7408 -77.4174 -87.5096 -81.2592 -2.42918 303.579 PRESSAVG: 160320 146.368 -61.7751 103.519 -55.0808 -77.4222 -97.4865 4.31883 4.37834 -25.388 GPRESSAVG: 160320 143.942 -57.6984 113.874 -67.9488 -79.7935 -96.1497 23.786 14.3736 -22.3706 TIMING: 160320 CPU: 505.544, 0.0031905/step Wall: 505.544, 0.00319049/step, 0.301041 hours remaining, 235.671875 MB of memory in use. ENERGY: 160320 4028.8216 20580.0824 14722.5804 232.3979 -203008.6319 3260.3681 116.8056 0.0000 51895.0799 -108172.4959 298.2417 -160067.5759 -107810.5462 298.7291 87.1507 112.8334 767519.2741 14.5193 13.9260 PRESSURE: 160360 117.338 -75.1667 -44.5269 -83.5463 -53.5538 -261.443 -28.7717 -196.134 -76.958 GPRESSURE: 160360 75.0585 -65.1671 -106.505 -85.2768 -58.8936 -227.89 -80.5869 -156.878 37.9743 PRESSAVG: 160360 39.7941 -5.59417 -68.5955 -7.81568 53.2297 -107.187 -87.7665 -27.6393 7.7812 GPRESSAVG: 160360 40.1873 -9.4063 -70.9377 -9.45423 58.6658 -113.5 -101.385 -34.7653 3.60791 TIMING: 160360 CPU: 505.669, 0.0031182/step Wall: 505.669, 0.0031182/step, 0.294185 hours remaining, 235.671875 MB of memory in use. ENERGY: 160360 4003.0373 20435.5118 14728.7893 244.8119 -203690.5373 3613.0318 120.5690 0.0000 52407.1057 -108137.6805 301.1844 -160544.7862 -107761.6293 299.3564 -4.3911 18.0464 767196.3256 33.6017 34.1537 LDB: ============= START OF LOAD BALANCING ============== 518.927 LDB: Largest compute 7020 load 0.032914 is 16.8% of average load 0.195597 LDB: Average compute 0.004396 is 2.2% of average load 0.195597 LDB: TIME 518.93 LOAD: AVG 0.195597 MAX 0.215512 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.672 MB LDB: TIME 518.931 LOAD: AVG 0.195597 MAX 0.215512 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.676 MB LDB: TIME 518.931 LOAD: AVG 0.195597 MAX 0.215512 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.676 MB LDB: ============== END OF LOAD BALANCING =============== 518.933 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 518.937 PRESSURE: 160400 -45.8669 27.7199 64.2399 6.24018 153.328 32.3432 107.713 45.1372 315.224 GPRESSURE: 160400 97.4911 -60.4627 143.846 -12.5141 194.87 -57.2365 92.5617 36.0663 209.055 PRESSAVG: 160400 -26.4835 -58.1705 -126.58 -83.2143 -21.5278 -69.7446 -90.0772 -24.1745 70.8786 GPRESSAVG: 160400 -26.8807 -47.4065 -129.405 -83.1533 -19.893 -70.9305 -84.4863 -32.0702 68.7196 TIMING: 160400 CPU: 505.805, 0.0033925/step Wall: 505.805, 0.00339249/step, 0.320025 hours remaining, 234.890625 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: 160400 4004.9968 20567.0884 14802.0914 255.6583 -202904.0882 3267.3154 122.7344 0.0000 51685.1138 -108199.0896 297.0351 -159884.2035 -107828.6067 298.9309 140.8950 167.1389 768261.1367 7.6224 7.3153 PRESSURE: 160440 223.24 80.1941 -159.038 46.1524 5.97945 7.34802 -113.917 -30.8341 -126.54 GPRESSURE: 160440 290.944 -34.8172 -159.889 53.4881 27.477 -48.695 -80.7742 -5.4972 -126.636 PRESSAVG: 160440 1.44374 -18.5955 -18.2258 -38.5173 77.3953 54.7544 17.5524 30.0646 -54.9231 GPRESSAVG: 160440 2.60373 -24.6034 -20.0772 -35.0484 74.3837 56.8171 10.7232 35.9783 -52.7611 TIMING: 160440 CPU: 505.93, 0.00312643/step Wall: 505.93, 0.00312644/step, 0.294892 hours remaining, 234.890625 MB of memory in use. ENERGY: 160440 4074.8977 20460.2443 14785.8586 246.8826 -203017.2901 3186.6819 117.9276 0.0000 52053.5901 -108091.2073 299.1527 -160144.7974 -107725.1588 298.6114 34.2263 63.9283 768102.9079 7.9720 8.0754 PRESSURE: 160480 -160.712 -33.5046 -83.6041 -109.098 -360.79 -121.396 -46.5049 -134.953 233.304 GPRESSURE: 160480 -79.6264 169.555 -129.921 -190.123 -290.832 -97.5931 -96.6937 -13.6768 151.601 PRESSAVG: 160480 96.055 59.104 -51.2136 5.62619 -119.996 -50.8417 -5.40937 -71.6363 -0.504387 GPRESSAVG: 160480 94.556 67.9698 -48.1984 0.477056 -119.774 -47.1064 -12.1773 -76.0578 -0.681652 TIMING: 160480 CPU: 506.053, 0.00309273/step Wall: 506.053, 0.00309273/step, 0.291678 hours remaining, 234.890625 MB of memory in use. ENERGY: 160480 4016.4476 20516.6055 14825.7080 247.5140 -203100.1661 3280.6853 117.5781 0.0000 52053.4907 -108042.1369 299.1521 -160095.6276 -107677.7131 299.2146 -96.0659 -72.9524 770339.7122 -8.1485 -8.6331 PRESSURE: 160520 -418.985 -145.799 -31.2834 -168.324 -416.774 60.6242 -32.0216 26.8425 -620.571 GPRESSURE: 160520 -359.564 -64.2471 -141.088 -55.6615 -387.071 86.9995 -88.4326 -109 -627.344 PRESSAVG: 160520 -66.5989 68.7041 -125.876 16.2036 2.42041 -10.633 -106.202 -42.0596 22.2777 GPRESSAVG: 160520 -62.5179 57.3216 -133.826 24.5323 -3.15639 -7.35229 -94.5083 -41.7921 25.094 TIMING: 160520 CPU: 506.178, 0.00311287/step Wall: 506.178, 0.00311286/step, 0.293543 hours remaining, 234.890625 MB of memory in use. ENERGY: 160520 4094.7119 20514.2712 14808.4337 238.2844 -202530.6668 2972.2207 116.0143 0.0000 51768.2370 -108018.4936 297.5128 -159786.7306 -107660.0386 298.3796 -485.4432 -457.9929 770937.9333 -13.9669 -13.5268 PRESSURE: 160560 -213.622 211.391 151.399 199.535 157.791 242.918 156.251 229.973 -91.0481 GPRESSURE: 160560 -177.593 125.886 236.006 167.04 258.952 197.071 131.686 232.261 -141.47 PRESSAVG: 160560 54.2387 -40.8562 -27.3748 -57.9122 -73.4511 -54.0514 -34.2684 -84.0391 -35.6041 GPRESSAVG: 160560 54.1671 -24.2948 -16.8792 -55.4084 -75.3995 -59.9298 -38.7508 -76.2968 -31.9252 TIMING: 160560 CPU: 506.301, 0.00307999/step Wall: 506.301, 0.00307999/step, 0.290409 hours remaining, 234.890625 MB of memory in use. ENERGY: 160560 4005.2246 20598.1719 14837.2836 234.5807 -202964.4901 3149.9801 110.4418 0.0000 52000.0457 -108028.7617 298.8450 -160028.8074 -107662.6178 299.0361 -48.9598 -20.0371 768238.3930 -18.2722 -17.7192 PRESSURE: 160600 196.474 -119.95 -73.0386 -83.7139 -174.374 -65.7508 -52.4651 -61.3049 188.319 GPRESSURE: 160600 234.515 -107.324 -68.0074 -44.4911 -134.553 -50.2363 -56.9957 -179.478 182.776 PRESSAVG: 160600 -50.2615 70.1435 103.767 85.0242 70.7204 48.1666 125.037 54.2393 74.7057 GPRESSAVG: 160600 -54.9324 46.9944 95.4243 91.0252 75.0805 57.1519 137.53 48.8061 75.2191 TIMING: 160600 CPU: 506.425, 0.00310691/step Wall: 506.425, 0.00310691/step, 0.292913 hours remaining, 234.890625 MB of memory in use. ENERGY: 160600 3931.1406 20458.1141 14841.6721 257.0494 -202860.2835 3067.9004 121.5307 0.0000 52120.6654 -108062.2109 299.5382 -160182.8763 -107692.5612 299.1437 70.1398 94.2462 769331.7139 31.7215 31.7890 PRESSURE: 160640 -28.9812 6.644 27.389 82.1078 -58.0915 -144.035 52.5606 -159.678 -400.765 GPRESSURE: 160640 38.4132 19.957 -26.9857 13.4974 -3.34581 -131.632 -7.58246 62.0005 -455.73 PRESSAVG: 160640 84.3538 9.09865 -86.453 70.4357 -39.4224 -77.8664 -63.4931 -78.744 -0.452914 GPRESSAVG: 160640 91.7017 12.4903 -87.0205 64.7972 -35.3181 -78.7558 -75.8111 -79.4557 -11.3008 TIMING: 160640 CPU: 506.549, 0.00309813/step Wall: 506.549, 0.00309813/step, 0.29205 hours remaining, 235.085938 MB of memory in use. ENERGY: 160640 3957.3731 20607.9501 14747.4355 264.1794 -203038.1187 3139.4660 122.4548 0.0000 52152.9394 -108046.3203 299.7237 -160199.2597 -107691.3002 299.3382 -162.6125 -140.2209 769176.7626 14.8262 15.0276 PRESSURE: 160680 133.816 81.7341 -108.449 149.812 -169.102 15.2409 -94.9877 -135.424 255.665 GPRESSURE: 160680 140.218 -10.7945 -72.761 187.054 -46.7223 -62.5307 -76.1934 -251.889 206.047 PRESSAVG: 160680 86.9298 42.1723 -4.26395 112.862 -49.4458 81.2442 8.1623 -10.7041 -19.1669 GPRESSAVG: 160680 80.7646 50.4182 1.56286 107.95 -48.1874 73.1979 13.4669 -9.50807 -16.5365 TIMING: 160680 CPU: 506.672, 0.00307458/step Wall: 506.672, 0.00307458/step, 0.289796 hours remaining, 235.289062 MB of memory in use. ENERGY: 160680 4011.9261 20540.2924 14783.2737 244.0684 -203175.0560 3165.3834 117.6168 0.0000 52181.5500 -108130.9452 299.8881 -160312.4952 -107769.5675 299.2060 73.4597 99.8474 767666.4876 6.1057 5.3469 PRESSURE: 160720 258.404 -65.1433 -20.4857 -31.7012 380.935 60.4859 -39.217 -89.7013 6.22562 GPRESSURE: 160720 351.215 -181.957 -58.1862 145.555 366.127 38.4856 -79.0283 9.97679 18.9133 PRESSAVG: 160720 -125.382 2.84932 -58.274 57.6115 -2.73662 -35.542 -57.9893 -196.772 -19.7123 GPRESSAVG: 160720 -123.741 5.71595 -61.1122 61.3184 -4.61054 -30.1721 -70.4854 -193.806 -17.5873 TIMING: 160720 CPU: 506.796, 0.00309486/step Wall: 506.796, 0.00309486/step, 0.291673 hours remaining, 235.289062 MB of memory in use. ENERGY: 160720 3927.6677 20567.4108 14746.8555 221.3461 -203437.1913 3328.8653 113.8355 0.0000 52462.0155 -108069.1949 301.4999 -160531.2105 -107706.1279 299.9515 215.1883 245.4185 767177.3083 -49.2771 -48.6463 PRESSURE: 160760 145.988 109.773 42.6993 46.6789 281.723 -123.383 47.4289 -94.3822 -175.195 GPRESSURE: 160760 160.103 97.1632 -8.7466 58.6539 345.01 -163.999 74.5742 32.8746 -180.568 PRESSAVG: 160760 20.842 38.9196 -9.53701 18.5916 -41.7067 70.6513 -18.5439 7.93648 98.1708 GPRESSAVG: 160760 16.9357 37.8301 -9.50634 13.424 -40.0181 69.6346 -14.4778 4.47487 98.274 TIMING: 160760 CPU: 506.92, 0.00309154/step Wall: 506.92, 0.00309154/step, 0.291326 hours remaining, 235.289062 MB of memory in use. ENERGY: 160760 4007.1143 20518.2667 14824.5383 238.3373 -203183.7081 3175.4931 106.6179 0.0000 52245.0446 -108068.2960 300.2530 -160313.3406 -107712.2579 300.1689 84.1720 108.1818 766999.3926 25.7687 25.0638 PRESSURE: 160800 52.6443 125.503 -110.429 42.9886 54.754 -213.171 -157.738 -164.245 -277.636 GPRESSURE: 160800 47.2325 183.288 -156.37 126.657 46.959 -284.925 -96.3435 -200.586 -171.243 PRESSAVG: 160800 2.13765 65.1692 -5.21738 -15.8353 -85.3777 -70.5394 -27.5642 -34.8546 -30.1329 GPRESSAVG: 160800 7.63047 59.9446 -10.5754 -2.26296 -92.8326 -72.555 -20.1118 -29.8748 -26.6095 TIMING: 160800 CPU: 507.044, 0.00311262/step Wall: 507.044, 0.00311262/step, 0.293278 hours remaining, 235.289062 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: 160800 3941.4552 20612.5039 14877.3804 245.0383 -202848.3208 3058.0176 106.8412 0.0000 51908.3278 -108098.7564 298.3179 -160007.0842 -107735.2990 299.9234 -56.7460 -25.6839 767971.5258 -37.7910 -37.2706 PRESSURE: 160840 -111.452 -47.2291 203.068 -111.388 10.6193 -119.214 102.183 -43.0302 208.489 GPRESSURE: 160840 -58.2086 29.4449 223.794 -153.841 23.0879 -100.162 70.63 -136.508 217.355 PRESSAVG: 160840 -29.5677 70.7037 9.84257 1.7473 126.121 -137.301 -68.0214 -77.0931 57.6301 GPRESSAVG: 160840 -33.5041 77.6673 14.657 -13.092 130.599 -144.365 -70.9119 -74.0425 55.3503 TIMING: 160840 CPU: 507.167, 0.00306467/step Wall: 507.167, 0.00306467/step, 0.288726 hours remaining, 235.289062 MB of memory in use. ENERGY: 160840 3980.2304 20438.8174 14783.8159 244.5563 -202889.0118 3203.6428 119.6633 0.0000 52004.5642 -108113.7215 298.8709 -160118.2858 -107751.0029 298.8942 35.8855 60.7448 768429.1520 51.3945 50.8152 PRESSURE: 160880 110.607 -241.091 235.975 -243.095 93.453 -339.424 135.011 -243.426 42.6978 GPRESSURE: 160880 132.845 -209.553 171.373 -243.869 113.152 -291.874 46.2186 -52.0231 96.1103 PRESSAVG: 160880 66.951 38.6979 101.149 4.37077 14.9657 -113.526 0.56307 -27.0644 -21.4727 GPRESSAVG: 160880 66.1784 31.1535 96.3432 2.9721 14.8252 -107.273 1.01669 -32.6961 -20.1274 TIMING: 160880 CPU: 507.291, 0.00311481/step Wall: 507.291, 0.00311481/step, 0.293415 hours remaining, 235.289062 MB of memory in use. ENERGY: 160880 3974.9675 20450.7080 14753.2682 257.6076 -202958.3353 3193.2010 117.5625 0.0000 51980.2065 -108230.8140 298.7310 -160211.0205 -107865.5471 298.8335 82.2526 114.0358 768083.8262 20.1480 20.2921 PRESSURE: 160920 -132.379 -46.2484 -136.134 -13.9323 -232.353 146.006 -184.791 208.961 -211.573 GPRESSURE: 160920 -68.6935 21.824 -8.9531 14.5342 -244.136 229.627 -218.569 178.479 -202.069 PRESSAVG: 160920 125.744 -32.6778 7.16419 -11.0911 -117.416 -61.3009 -83.8538 19.0744 -92.5623 GPRESSAVG: 160920 126.118 -30.2892 14.5954 -3.87019 -116.127 -59.059 -95.2786 16.0002 -95.4737 TIMING: 160920 CPU: 507.415, 0.0030802/step Wall: 507.415, 0.0030802/step, 0.29012 hours remaining, 235.289062 MB of memory in use. ENERGY: 160920 4067.4553 20628.1812 14780.3391 241.7031 -202641.5287 2828.2700 113.2150 0.0000 51752.2231 -108230.1419 297.4207 -159982.3651 -107874.0567 298.5501 -192.1017 -171.6327 768505.9790 -28.0779 -28.4943 PRESSURE: 160960 74.335 92.9628 -71.7481 155.856 2.06693 63.4246 -13.4925 105.534 188.225 GPRESSURE: 160960 61.8403 67.236 -111.517 115.891 16.2267 58.0796 28.9154 84.3156 280.858 PRESSAVG: 160960 -14.6455 19.0849 -206.113 69.2637 -166.349 43.1455 -196.722 97.0003 -36.3924 GPRESSAVG: 160960 -11.3145 15.1517 -205.011 65.3386 -166.49 48.3102 -196.036 95.9229 -37.9381 TIMING: 160960 CPU: 507.538, 0.00309441/step Wall: 507.538, 0.00309441/step, 0.291424 hours remaining, 235.289062 MB of memory in use. ENERGY: 160960 3944.4489 20303.6219 14781.4510 246.9528 -202846.2166 3045.9558 130.7699 0.0000 52056.3734 -108336.6428 299.1687 -160393.0162 -107965.1662 298.0491 88.2091 119.6416 767884.5721 -72.4623 -71.9142 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: 161000 165.833 -228.126 -235.905 -185.24 91.1015 -155.682 -167.974 -117.795 15.5185 GPRESSURE: 161000 173.041 -278.601 -178.847 -76.5549 134.565 -95.6851 -93.7819 -113.61 48.5043 PRESSAVG: 161000 8.025 -8.68197 -15.6893 51.0779 -40.4227 9.22592 65.5892 46.6942 11.9097 GPRESSAVG: 161000 11.3539 -5.11606 -16.3744 55.5993 -43.3533 -1.60799 81.5158 56.2823 12.6016 TIMING: 161000 CPU: 507.706, 0.00418349/step Wall: 507.706, 0.00418349/step, 0.393945 hours remaining, 235.289062 MB of memory in use. ENERGY: 161000 3864.4648 20551.5241 14796.0361 248.4744 -203421.1953 3666.2898 127.9861 0.0000 51905.6741 -108260.7459 298.3026 -160166.4200 -107903.1521 298.2827 90.8175 118.7033 766402.2630 -6.8293 -6.4659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 PRESSURE: 161040 82.4801 -53.2522 342.755 -67.2709 65.3096 -207.602 371.84 -183.515 -177.483 GPRESSURE: 161040 115.192 -164.905 284.8 -145.194 40.3531 -184.496 177.088 -242.65 -109.771 PRESSAVG: 161040 74.1113 -96.4228 -106.425 -85.2388 17.646 -144.041 -56.166 -125.195 -11.7403 GPRESSAVG: 161040 64.4067 -110.944 -111.549 -80.9881 21.0344 -142.368 -61.966 -129.613 -5.67972 TIMING: 161040 CPU: 507.832, 0.0031649/step Wall: 507.832, 0.00316489/step, 0.297992 hours remaining, 235.289062 MB of memory in use. ENERGY: 161040 3962.1983 20493.0370 14764.0374 245.7728 -203138.0361 3152.2721 116.5516 0.0000 52056.9125 -108347.2545 299.1718 -160404.1670 -107991.8218 298.8083 -9.8978 15.2581 766846.4398 26.6723 26.5871 PRESSURE: 161080 381.037 -137.757 -98.5547 -183.221 -288.275 -7.94962 -117.257 -10.2766 -331.61 GPRESSURE: 161080 345.462 -71.8538 -139.05 -187.033 -222.956 -18.9502 -80.5494 -16.8784 -303.042 PRESSAVG: 161080 91.3416 -62.102 53.4821 -90.3242 -59.936 -101.3 57.8794 -89.8244 11.3211 GPRESSAVG: 161080 94.0071 -45.0668 55.5623 -92.6116 -60.4342 -99.5281 59.5222 -89.5758 9.18273 TIMING: 161080 CPU: 507.956, 0.0030905/step Wall: 507.956, 0.00309051/step, 0.290954 hours remaining, 235.343750 MB of memory in use. ENERGY: 161080 4014.5639 20597.7513 14733.5097 241.8593 -203353.7539 3342.8310 121.4715 0.0000 51814.5313 -108487.2359 297.7788 -160301.7671 -108131.2030 298.8309 -79.6163 -60.1787 768045.9931 14.2422 14.2519 PRESSURE: 161120 -128.815 -165.527 -161.006 -273.064 -318.488 -144.684 -127.152 -134.255 -327.024 GPRESSURE: 161120 -123.882 29.0304 -154 -232.193 -274.185 -67.429 -168.581 -86.1401 -295.747 PRESSAVG: 161120 27.8001 -32.6798 -115.77 -113.839 6.16634 -39.0297 -116.577 -35.5333 -4.17771 GPRESSAVG: 161120 33.2329 -24.9939 -121.763 -109.434 3.43304 -41.19 -118.972 -40.0094 -7.23326 TIMING: 161120 CPU: 508.08, 0.00311067/step Wall: 508.08, 0.00311067/step, 0.292818 hours remaining, 235.343750 MB of memory in use. ENERGY: 161120 3966.9093 20528.7657 14802.0030 220.1929 -202779.0974 2799.3168 126.6078 0.0000 51780.0864 -108555.2154 297.5809 -160335.3019 -108186.1725 298.1582 -258.1087 -231.2714 769258.3707 9.9296 9.8109 PRESSURE: 161160 192.645 42.0295 -6.91428 -17.3426 -217.1 -60.8465 38.8633 -8.66163 123.444 GPRESSURE: 161160 342.646 -4.35015 18.6369 9.49474 -241.565 -19.306 52.0793 -64.3979 75.2804 PRESSAVG: 161160 129.199 -10.2101 41.5429 -100.382 -114.531 -12.9574 88.3421 25.3172 -56.1971 GPRESSAVG: 161160 128.68 -23.8753 47.4125 -109.712 -111.792 -11.3941 91.5832 28.1231 -57.0912 TIMING: 161160 CPU: 508.205, 0.00310412/step Wall: 508.205, 0.00310412/step, 0.292167 hours remaining, 235.343750 MB of memory in use. ENERGY: 161160 3852.4152 20422.5591 14781.7543 279.2203 -203207.9878 3308.4550 115.7641 0.0000 51874.5794 -108573.2405 298.1239 -160447.8198 -108219.6795 297.4600 32.9967 58.7874 767198.2665 -13.8431 -13.4010 PRESSURE: 161200 570.017 65.695 -2.84764 51.2248 -317.2 -8.16875 16.4062 49.8294 33.4606 GPRESSURE: 161200 538.024 105.337 -63.0334 39.1116 -225.151 -63.1292 -45.2005 57.9036 50.2642 PRESSAVG: 161200 160.558 19.108 -3.44195 -6.0052 -181.628 -56.2625 32.4031 2.62725 -7.77432 GPRESSAVG: 161200 158.45 23.1488 -12.4905 -3.4591 -178.509 -54.0018 38.169 0.59426 -9.46149 TIMING: 161200 CPU: 508.328, 0.00308598/step Wall: 508.328, 0.00308598/step, 0.290425 hours remaining, 235.343750 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: 161200 3917.9418 20522.4635 14778.1647 264.1179 -203135.7464 3251.6140 128.2405 0.0000 51712.2024 -108561.0017 297.1907 -160273.2041 -108206.4857 298.1469 95.4256 121.0456 767368.3154 -9.6148 -9.8400 PRESSURE: 161240 -34.5419 75.5341 -42.119 90.2199 258.304 64.0459 -43.0133 109.827 -259.981 GPRESSURE: 161240 47.8395 127.548 14.51 30.6435 264.742 91.7235 180.351 196.428 -265.747 PRESSAVG: 161240 54.4039 -10.3422 126.641 -18.6788 -22.0922 107.28 135.081 154.412 -62.6871 GPRESSAVG: 161240 52.5413 -18.8899 136.036 -18.0199 -28.1662 108.671 122.613 158.059 -53.8638 TIMING: 161240 CPU: 508.451, 0.00308032/step Wall: 508.451, 0.00308031/step, 0.289857 hours remaining, 235.343750 MB of memory in use. ENERGY: 161240 3905.1271 20571.4085 14751.1329 248.1034 -203135.7474 3071.2216 119.9058 0.0000 51905.8569 -108562.9912 298.3037 -160468.8481 -108203.8837 297.7231 -12.0730 15.6116 766986.6137 -10.1251 -9.8296 PRESSURE: 161280 -136.296 -338.945 174.396 -305.43 -502.728 246.729 92.541 308.373 -345.294 GPRESSURE: 161280 -198.536 -255.572 126.29 -278.104 -473.399 260.526 51.5515 207.622 -217.122 PRESSAVG: 161280 -54.135 -82.1817 18.2835 -51.586 99.8754 72.9107 -25.596 127.769 28.0641 GPRESSAVG: 161280 -50.876 -63.9057 19.4549 -60.5199 103.642 67.3729 -12.5907 123.386 20.9337 TIMING: 161280 CPU: 508.575, 0.00308784/step Wall: 508.575, 0.00308785/step, 0.290532 hours remaining, 235.343750 MB of memory in use. ENERGY: 161280 3934.5866 20665.8226 14739.1466 243.7877 -202992.0748 3030.8398 121.5038 0.0000 51668.5333 -108587.8545 296.9398 -160256.3878 -108235.0509 297.6201 -328.1060 -296.3522 767885.3367 24.6015 24.5667 PRESSURE: 161320 -295.777 169.207 -123.126 210.638 -31.3844 -118.146 -208.187 -103.493 -154.253 GPRESSURE: 161320 -147.294 157.228 -132.639 198.461 -88.9959 -131.556 -277.786 -48.1763 -169.104 PRESSAVG: 161320 101.197 17.9692 69.8357 48.8327 16.1335 85.0639 -17.4866 129.275 -1.81399 GPRESSAVG: 161320 102.019 8.64254 69.6355 48.3126 10.2998 91.1491 -28.6303 128.705 3.81608 TIMING: 161320 CPU: 508.697, 0.00306917/step Wall: 508.697, 0.00306917/step, 0.288741 hours remaining, 235.343750 MB of memory in use. ENERGY: 161320 3924.4932 20415.7482 14749.3142 245.5885 -203304.5492 3340.7122 121.6735 0.0000 52012.7277 -108494.2918 298.9179 -160507.0194 -108127.0286 298.8889 -160.4717 -135.1313 767453.3620 38.5056 38.7115 PRESSURE: 161360 235.749 -16.0112 -48.6698 12.3024 115.809 138.882 -138.608 95.1858 194.617 GPRESSURE: 161360 179.55 43.1109 -49.8181 89.953 316.125 105.43 -227.836 -15.9037 139.566 PRESSAVG: 161360 -60.8239 26.0687 26.8774 72.8498 75.6738 105.799 -75.8407 80.4302 -64.2472 GPRESSAVG: 161360 -61.7912 27.4513 28.2354 86.1293 76.1762 111.867 -67.551 80.4272 -63.8636 TIMING: 161360 CPU: 508.821, 0.0030756/step Wall: 508.821, 0.0030756/step, 0.289311 hours remaining, 235.343750 MB of memory in use. ENERGY: 161360 3870.5319 20520.6140 14796.1663 252.7452 -203176.9677 3448.7350 118.6451 0.0000 51740.6296 -108428.9007 297.3541 -160169.5303 -108061.7746 297.8939 182.0584 211.7468 767889.5334 -16.4658 -16.4928 PRESSURE: 161400 183.115 -13.6371 99.5057 -33.2326 -109.398 85.2164 154.738 57.6902 -156.574 GPRESSURE: 161400 211.981 9.32202 54.4319 -15.2856 -117.213 238.173 144.11 58.4192 -97.3033 PRESSAVG: 161400 151.07 23.5625 72.694 28.9798 -165.078 45.9368 52.1276 13.6063 112.45 GPRESSAVG: 161400 147.075 22.0818 69.5994 22.3572 -154.457 23.8836 41.626 20.0114 105.92 TIMING: 161400 CPU: 508.945, 0.00310062/step Wall: 508.945, 0.00310061/step, 0.29163 hours remaining, 235.343750 MB of memory in use. ENERGY: 161400 3964.0555 20513.7992 14730.8777 251.7411 -202945.6728 3264.8887 112.7520 0.0000 51665.4876 -108442.0710 296.9223 -160107.5585 -108088.7844 298.0067 -27.6190 -0.8449 767791.3341 32.8139 32.8460 PRESSURE: 161440 205.654 20.9985 -638.285 -45.0809 53.7473 181.706 -487.798 141.585 5.74939 GPRESSURE: 161440 222.691 63.2591 -548.546 -123.222 40.9437 146.64 -483.311 124.851 81.1548 PRESSAVG: 161440 68.2255 59.7294 -70.0245 9.86136 31.555 64.1323 50.9393 34.0772 -76.3598 GPRESSAVG: 161440 70.6228 55.8087 -62.1927 11.1347 22.9921 71.177 56.0298 33.0581 -69.4112 TIMING: 161440 CPU: 509.069, 0.00311325/step Wall: 509.069, 0.00311325/step, 0.292784 hours remaining, 235.343750 MB of memory in use. ENERGY: 161440 3930.6283 20581.9124 14820.9489 240.3477 -203281.4406 3233.1038 121.6789 0.0000 51881.4638 -108471.3568 298.1635 -160352.8207 -108124.5564 297.9053 88.3836 114.9298 767766.2053 7.8069 8.0679 PRESSURE: 161480 40.8388 248.279 -1.68886 156.208 -12.0994 100.88 139.996 8.45671 -134.864 GPRESSURE: 161480 -6.52201 292.726 -27.8122 73.1943 148.208 116.57 100.56 38.5616 -181 PRESSAVG: 161480 55.4715 8.16617 -107.618 -72.9576 39.0839 140.329 43.3688 72.5843 -41.2136 GPRESSAVG: 161480 59.3057 11.1315 -123.04 -64.5268 42.9611 148.271 52.1084 56.5829 -49.7365 TIMING: 161480 CPU: 509.193, 0.00310351/step Wall: 509.193, 0.00310351/step, 0.291833 hours remaining, 235.343750 MB of memory in use. ENERGY: 161480 3977.5480 20423.3017 14815.7998 229.7693 -203123.4950 3298.4892 122.3688 0.0000 51781.6750 -108474.5434 297.5900 -160256.2184 -108117.7044 297.6640 -35.3749 -13.1046 767379.8551 17.7806 17.5101 PRESSURE: 161520 238.746 -50.4516 -143.271 -116.75 -13.6626 53.816 -75.0836 -18.0651 -77.5125 GPRESSURE: 161520 294.171 -100.816 -210.688 -167.094 -25.2175 101.987 3.09907 -55.492 -27.0245 PRESSAVG: 161520 -26.9712 113.002 -64.5978 30.5641 -115.342 127.041 55.4792 49.5641 87.496 GPRESSAVG: 161520 -26.3544 110.446 -53.727 24.7849 -116.344 132.66 45.0375 51.8659 87.8867 TIMING: 161520 CPU: 509.318, 0.00311172/step Wall: 509.318, 0.00311172/step, 0.292571 hours remaining, 235.343750 MB of memory in use. ENERGY: 161520 3923.2024 20311.2870 14823.8322 245.2177 -203246.4417 3414.9461 127.6077 0.0000 51929.1917 -108471.1569 298.4378 -160400.3486 -108107.8209 297.5394 49.1902 80.6431 767650.4741 -18.2724 -18.2707 PRESSURE: 161560 -60.3282 -11.2288 233.434 -26.1666 98.0044 10.0836 177.674 -40.7889 370.454 GPRESSURE: 161560 -46.4626 107.065 185.627 -1.21408 142.517 -19.9644 188.984 -153.834 395.344 PRESSAVG: 161560 87.5958 -11.5116 -37.2802 -45.3504 2.53997 27.055 -42.2563 -46.1643 -22.5081 GPRESSAVG: 161560 85.1301 -6.46659 -44.4351 -43.3515 3.7123 19.2184 -34.7396 -42.9054 -21.833 TIMING: 161560 CPU: 509.442, 0.00310675/step Wall: 509.442, 0.00310675/step, 0.292069 hours remaining, 235.343750 MB of memory in use. ENERGY: 161560 4030.7144 20337.8166 14752.8855 241.7841 -202990.1221 3209.2523 124.6471 0.0000 51777.3789 -108515.6431 297.5653 -160293.0221 -108158.9372 297.5927 136.0433 163.7995 767096.6938 22.5425 22.3365 PRESSURE: 161600 -303.189 -87.636 -136.043 -47.8183 240.949 -175.305 -255.629 -123.714 -82.0961 GPRESSURE: 161600 -315.611 -166.836 -86.6316 -64.8124 348.188 -107.3 -336.029 -47.5252 -94.4692 PRESSAVG: 161600 5.29012 42.4674 140.588 56.2834 -0.122275 26.2601 51.4143 29.7103 78.7008 GPRESSAVG: 161600 3.48268 42.5163 146.167 55.1622 2.75678 31.69 42.6562 35.7275 76.9302 TIMING: 161600 CPU: 509.567, 0.0031152/step Wall: 509.567, 0.0031152/step, 0.292829 hours remaining, 235.343750 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: 161600 3907.5998 20348.4984 14798.5663 237.4311 -203012.3688 3190.1182 121.3422 0.0000 51897.9316 -108510.8812 298.2581 -160408.8129 -108156.6774 297.9164 -48.1121 -20.6306 767938.5341 27.9562 27.7232 PRESSURE: 161640 98.9921 -187.132 -47.5303 -166.463 -275.85 -56.0502 -130.901 -19.5968 -223.389 GPRESSURE: 161640 91.2153 -41.4978 -128.823 -170.419 -312.976 -145.484 -62.7155 -66.3865 -115.57 PRESSAVG: 161640 59.2636 -93.5003 -21.1523 -59.6303 34.4584 31.4191 -137.02 88.1897 -49.1607 GPRESSAVG: 161640 60.2462 -93.3658 -21.6064 -62.5865 32.4612 29.3613 -132.637 79.9845 -46.3826 TIMING: 161640 CPU: 509.69, 0.00308573/step Wall: 509.69, 0.00308573/step, 0.290024 hours remaining, 235.343750 MB of memory in use. ENERGY: 161640 3954.0594 20556.7996 14800.4219 260.1095 -203281.6690 3118.8743 112.3873 0.0000 52072.7084 -108406.3087 299.2626 -160479.0171 -108049.9781 298.0746 -133.4155 -112.4436 767896.3023 14.8538 15.4416 PRESSURE: 161680 -105.269 27.4931 64.2341 61.4561 -166.737 -106.445 21.0452 -110.513 -457.757 GPRESSURE: 161680 -68.6722 -82.057 100.824 68.5102 -122.299 -89.2824 14.6294 -56.7263 -446.86 PRESSAVG: 161680 86.261 -11.2897 66.1929 19.7607 -91.5434 -84.2597 4.98057 -71.1201 55.7083 GPRESSAVG: 161680 83.3503 -9.22435 61.2618 19.1781 -96.634 -84.3857 12.0685 -69.4894 63.647 TIMING: 161680 CPU: 509.814, 0.00309165/step Wall: 509.814, 0.00309165/step, 0.290547 hours remaining, 235.343750 MB of memory in use. ENERGY: 161680 4011.7094 20362.0096 14776.6332 252.3182 -203114.6134 3190.0619 115.8546 0.0000 51978.0056 -108428.0209 298.7183 -160406.0265 -108065.6500 298.2775 -243.2543 -212.6102 768070.7288 16.8086 16.7878 PRESSURE: 161720 280.973 -140.088 164.647 -162.143 -90.5153 31.0327 201.243 -17.7381 101.204 GPRESSURE: 161720 248.758 -159.581 58.4015 -153.763 0.64137 -48.6606 115.944 -59.4819 120.047 PRESSAVG: 161720 35.6493 -41.1294 26.9736 -35.2603 -8.92705 -57.829 15.5776 -88.8044 -39.7534 GPRESSAVG: 161720 40.3678 -36.4258 32.6605 -37.6279 -0.0105679 -64.2086 9.54881 -78.5339 -52.8176 TIMING: 161720 CPU: 509.938, 0.00310971/step Wall: 509.938, 0.00310971/step, 0.292209 hours remaining, 235.343750 MB of memory in use. ENERGY: 161720 4023.4705 20509.0898 14731.0259 256.4929 -203058.8906 3213.3664 125.3068 0.0000 51774.2413 -108425.8970 297.5473 -160200.1383 -108072.2107 298.0182 97.2204 123.1488 768711.1445 -4.3437 -4.1534 PRESSURE: 161760 -126.633 15.8155 -100.796 -56.4696 -16.1495 -49.9829 -72.2448 -84.7958 278.238 GPRESSURE: 161760 -14.7105 -22.5448 -98.3027 -32.0728 -3.9435 -51.9266 -69.548 -80.9192 234.355 PRESSAVG: 161760 48.7253 24.2872 -35.4223 -20.0041 11.0969 -55.1954 -2.9707 -96.6964 92.9057 GPRESSAVG: 161760 50.7308 12.6741 -46.8958 -15.544 1.91044 -56.5209 -2.80214 -99.806 99.8948 TIMING: 161760 CPU: 510.062, 0.00308821/step Wall: 510.062, 0.00308821/step, 0.290154 hours remaining, 235.343750 MB of memory in use. ENERGY: 161760 3978.5822 20411.5688 14748.3778 250.2444 -203110.4226 3273.5125 123.2081 0.0000 51945.3412 -108379.5878 298.5306 -160324.9289 -108019.0157 297.9988 45.1520 71.9003 768889.8647 50.9093 50.8453 PRESSURE: 161800 365.174 147.369 63.6793 31.1116 -141.255 -250.623 101.885 -247.284 -360.615 GPRESSURE: 161800 266.712 169.178 -65.6541 -97.8128 -7.92416 -243.515 167.003 -214.792 -331.499 PRESSAVG: 161800 29.3636 6.41962 -6.66357 -91.1906 50.235 -88.2377 25.333 -100.134 -78.8792 GPRESSAVG: 161800 23.2043 8.86432 0.119924 -89.5383 59.3807 -90.0968 26.5532 -108.888 -80.282 TIMING: 161800 CPU: 510.186, 0.00310315/step Wall: 510.186, 0.00310315/step, 0.291524 hours remaining, 235.343750 MB of memory in use. ENERGY: 161800 3920.9352 20610.1805 14752.2166 242.1840 -203479.8340 3437.7074 132.1514 0.0000 52107.0923 -108277.3667 299.4602 -160384.4590 -107921.7145 299.0852 -45.5654 -24.2370 767509.5822 0.2398 0.7677 PRESSURE: 161840 98.4757 -103.911 77.3144 -176.222 76.7991 -48.9922 73.0479 -36.0612 411.569 GPRESSURE: 161840 177.58 -196.525 166.94 -157.563 42.2848 12.068 93.0345 -99.3341 455.083 PRESSAVG: 161840 -16.7538 43.1275 0.611751 -57.8228 -76.2484 1.20129 28.8036 8.65583 -13.2686 GPRESSAVG: 161840 -11.4571 41.9388 8.42661 -56.2605 -77.9342 13.3005 30.0618 7.63334 -16.5466 TIMING: 161840 CPU: 510.308, 0.00306561/step Wall: 510.308, 0.00306561/step, 0.287963 hours remaining, 235.343750 MB of memory in use. ENERGY: 161840 4000.9110 20444.7396 14778.6007 241.4504 -203241.2936 3499.2043 128.7392 0.0000 51803.9351 -108343.7134 297.7179 -160147.6485 -107978.5558 298.8681 195.6146 224.9828 767365.0514 -35.4236 -35.3126 PRESSURE: 161880 332.246 -168.936 -121.945 -108.276 -111.611 48.5336 -231.683 89.3781 13.3608 GPRESSURE: 161880 301.518 -145.118 -174.024 -136.364 -3.59719 20.9243 -145.906 79.1157 -2.24506 PRESSAVG: 161880 54.8657 -56.7453 17.2725 -67.053 21.9005 -89.0287 -49.18 -64.518 -67.1763 GPRESSAVG: 161880 49.5413 -57.0182 14.3746 -68.9456 21.7027 -91.9532 -41.6534 -63.4606 -61.8059 TIMING: 161880 CPU: 510.432, 0.00309335/step Wall: 510.432, 0.00309335/step, 0.290534 hours remaining, 235.343750 MB of memory in use. ENERGY: 161880 3970.4654 20424.6632 14768.7393 239.4938 -203516.9666 3464.4795 124.7293 0.0000 52260.9082 -108263.4880 300.3442 -160524.3962 -107904.8378 299.2397 77.9985 98.5587 767825.5964 3.1966 3.1461 PRESSURE: 161920 -36.5748 62.8968 3.72486 206.056 49.4852 -73.4379 -140.469 -34.3518 -248.914 GPRESSURE: 161920 92.9357 25.9102 33.5805 230.586 -32.9174 -52.9086 -179.754 31.3689 -195.719 PRESSAVG: 161920 42.2712 -72.7082 -0.625872 36.8697 -75.5324 -78.1219 -128.751 -33.1838 1.90528 GPRESSAVG: 161920 48.6922 -66.6229 -2.50992 30.4874 -78.5175 -88.0027 -147.274 -30.0493 -2.19549 TIMING: 161920 CPU: 510.556, 0.00309578/step Wall: 510.556, 0.00309578/step, 0.290729 hours remaining, 235.343750 MB of memory in use. ENERGY: 161920 3931.7067 20306.1485 14776.7831 238.1351 -203022.8896 3255.8138 119.2303 0.0000 52205.3404 -108189.7316 300.0248 -160395.0720 -107818.7986 299.4716 -78.6680 -45.2337 768480.9388 -10.4520 -10.6736 PRESSURE: 161960 -32.8521 4.65887 164.373 125.288 144.874 -89.7649 39.98 -106.634 -254.886 GPRESSURE: 161960 -16.7309 -24.3449 143.303 8.65595 148.577 -86.3179 -22.2123 -183.39 -213.541 PRESSAVG: 161960 73.0382 -90.3819 97.5907 49.0295 82.9212 36.6186 -41.8374 37.5917 -6.74372 GPRESSAVG: 161960 69.7298 -92.183 96.6951 60.4459 83.4615 49.7075 -39.2405 34.4109 -4.50818 TIMING: 161960 CPU: 510.679, 0.00307565/step Wall: 510.679, 0.00307565/step, 0.288804 hours remaining, 235.343750 MB of memory in use. ENERGY: 161960 4023.3896 20601.0914 14780.9029 251.4776 -202779.0336 3180.0077 121.3908 0.0000 51714.1443 -108106.6291 297.2019 -159820.7734 -107760.9273 299.2556 -47.6214 -27.2317 768060.3709 49.7386 49.5610 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: 162000 60.8269 -99.025 93.7319 -48.805 -160.834 178.867 -6.09068 148.718 219.269 GPRESSURE: 162000 125.042 6.29701 60.091 -9.07157 -126.993 200.282 18.1267 61.1571 204.714 PRESSAVG: 162000 -75.5055 -22.5957 165.023 66.309 -9.07418 -86.874 61.9016 -118.096 83.1508 GPRESSAVG: 162000 -78.3988 -23.3262 169.345 67.4488 -5.45489 -100.28 61.1533 -112.614 83.0765 TIMING: 162000 CPU: 510.855, 0.00439958/step Wall: 510.855, 0.00439958/step, 0.413072 hours remaining, 235.343750 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: 162000 3979.3163 20494.9712 14792.1598 259.3576 -202768.2220 3052.6413 128.9963 0.0000 51997.2931 -108063.4865 298.8292 -160060.7796 -107699.8139 298.5655 39.7541 67.5879 767432.0844 -0.4763 -0.2591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 PRESSURE: 162040 -34.1616 -21.4902 -12.5412 -51.6594 234.785 206.824 -59.1306 172.732 295.143 GPRESSURE: 162040 -31.8276 45.4549 -48.8415 -139.178 231.008 130.278 2.61001 177.098 365.333 PRESSAVG: 162040 -39.9831 45.4968 31.3196 52.6397 47.9092 37.7263 -45.6061 17.4254 3.89259 GPRESSAVG: 162040 -31.5073 44.2781 23.8101 46.1558 40.2218 51.5051 -35.511 15.0824 3.20112 TIMING: 162040 CPU: 510.982, 0.00317773/step Wall: 510.982, 0.00317773/step, 0.298319 hours remaining, 235.343750 MB of memory in use. ENERGY: 162040 3945.1388 20644.4598 14731.9464 269.2692 -203097.7408 3285.1126 112.2447 0.0000 52040.8582 -108068.7111 299.0795 -160109.5694 -107694.8416 299.0505 165.2554 188.1712 766777.7678 3.9396 3.9719 PRESSURE: 162080 386.831 -11.1059 190.349 -77.4687 194.305 41.4932 165.85 -65.6802 312.404 GPRESSURE: 162080 421.4 8.78153 85.0983 49.9422 222.869 56.6092 97.5536 -143.512 343.242 PRESSAVG: 162080 117.325 -24.0021 -6.03513 -74.652 29.0327 11.8823 -54.2302 -59.0867 43.1017 GPRESSAVG: 162080 110.631 -24.9228 -11.2584 -70.2527 38.039 9.33504 -51.5015 -62.2507 42.5494 TIMING: 162080 CPU: 511.106, 0.00310759/step Wall: 511.106, 0.00310759/step, 0.291699 hours remaining, 235.343750 MB of memory in use. ENERGY: 162080 3975.1461 20514.8355 14841.1128 250.5562 -202783.2259 2995.9088 116.3471 0.0000 52100.3277 -107988.9918 299.4213 -160089.3195 -107620.0785 299.4306 297.8467 329.1702 766738.6215 63.1531 63.7398 PRESSURE: 162120 455.682 63.7817 -98.4058 42.3576 125.865 173.871 -94.2713 106.241 -87.6445 GPRESSURE: 162120 379.929 -7.61864 -166.275 -23.4276 188.233 207.219 -47.3396 183.075 -5.30367 PRESSAVG: 162120 -30.7998 48.2243 27.0876 -1.3944 -13.5962 63.7884 25.707 -28.183 -53.3898 GPRESSAVG: 162120 -34.2017 53.2837 37.5046 -9.54338 -13.3253 59.7647 25.1796 -18.6202 -51.0261 TIMING: 162120 CPU: 511.23, 0.00309176/step Wall: 511.23, 0.00309176/step, 0.290179 hours remaining, 235.343750 MB of memory in use. ENERGY: 162120 3941.5369 20525.4325 14752.7760 237.8006 -202886.0706 3310.4732 114.1418 0.0000 52019.5411 -107984.3684 298.9570 -160003.9095 -107627.8067 298.5283 164.6340 187.6193 766991.0996 -32.5953 -32.8510 PRESSURE: 162160 -116.234 154.088 -96.9794 138.425 276.427 -135.997 -60.9893 -195.548 -41.2952 GPRESSURE: 162160 23.8321 149.548 -86.2736 226.329 249.65 -136.676 26.6326 -214.739 -82.5752 PRESSAVG: 162160 126.971 30.6229 -15.8672 14.8676 28.542 -126.483 6.58623 -188.002 -30.1849 GPRESSAVG: 162160 135.077 28.6857 -23.2415 20.4492 21.6731 -123.659 -3.83668 -194.908 -30.3208 TIMING: 162160 CPU: 511.354, 0.00309175/step Wall: 511.354, 0.00309175/step, 0.290143 hours remaining, 235.343750 MB of memory in use. ENERGY: 162160 4012.0643 20492.1000 14767.4181 250.0655 -203231.2773 3341.7454 119.4452 0.0000 52223.6977 -108024.7410 300.1303 -160248.4388 -107663.1308 299.7906 39.6328 63.6356 767028.3081 41.7761 42.1432 PRESSURE: 162200 -190.078 20.2197 -298.326 -31.2844 -262.655 -168.53 -265.623 -226.505 -165.943 GPRESSURE: 162200 -187.452 63.9857 -320.203 -61.5181 -231.058 -179.088 -275.748 -118.103 -114.856 PRESSAVG: 162200 64.4966 11.611 -70.8633 -20.111 -67.2268 1.25882 -38.6821 -59.2869 32.1594 GPRESSAVG: 162200 60.1264 17.6038 -68.4549 -27.3717 -65.327 0.973714 -29.7177 -59.8089 33.9728 TIMING: 162200 CPU: 511.478, 0.00311246/step Wall: 511.478, 0.00311246/step, 0.292053 hours remaining, 235.343750 MB of memory in use. ENERGY: 162200 3938.8619 20335.3745 14819.9427 244.2643 -202592.9448 3005.2772 118.2120 0.0000 52139.3886 -107991.6235 299.6458 -160131.0121 -107613.1820 299.6085 -206.2254 -177.7891 768708.8788 9.8097 9.5907 PRESSURE: 162240 -362.134 38.399 75.4639 1.92319 -348.029 -333.834 115 -389.288 -42.4166 GPRESSURE: 162240 -244.89 144.713 139.204 54.4083 -378.499 -378.691 101.671 -284.738 -67.5202 PRESSAVG: 162240 36.0216 57.1771 -45.3711 9.26059 -45.0166 -119.499 -13.8434 -176.04 33.2059 GPRESSAVG: 162240 33.6666 51.4646 -40.7114 5.3134 -46.6039 -118.963 -25.8171 -171.125 36.3018 TIMING: 162240 CPU: 511.603, 0.00311882/step Wall: 511.603, 0.00311881/step, 0.292614 hours remaining, 235.343750 MB of memory in use. ENERGY: 162240 4092.9634 20514.3927 14790.6145 254.3130 -202350.1970 2729.2588 118.2615 0.0000 52013.9337 -107836.4593 298.9248 -159850.3930 -107467.9044 298.5286 -250.8599 -230.3031 768004.1650 8.0703 7.7882 PRESSURE: 162280 236.666 -67.1649 -199.237 -43.2873 119.21 -225.322 -140.033 -223.093 178.166 GPRESSURE: 162280 230.386 -181.257 -100.092 -10.85 115.723 -217.069 -118.415 -253.071 276.398 PRESSAVG: 162280 53.6567 111.4 -8.09552 116.564 -4.33555 -79.7024 45.4193 -109.856 15.815 GPRESSAVG: 162280 52.4321 113.581 -6.85154 132.089 3.98566 -80.3755 46.1766 -111.886 11.4019 TIMING: 162280 CPU: 511.728, 0.00312337/step Wall: 511.728, 0.00312338/step, 0.293008 hours remaining, 235.343750 MB of memory in use. ENERGY: 162280 4023.5856 20395.8248 14809.7200 245.4452 -202605.7496 2896.4987 115.9028 0.0000 52213.1149 -107905.6576 300.0695 -160118.7725 -107541.3510 298.4885 178.0140 207.5022 767395.5548 21.7121 22.6066 PRESSURE: 162320 132.374 -201.312 -20.9742 -168.5 -67.3169 39.0391 -21.5167 100.364 593.812 GPRESSURE: 162320 150.474 -210.95 25.7036 -148.359 52.3654 -30.2991 -73.0072 113.382 532.491 PRESSAVG: 162320 -21.3033 -8.75617 -61.074 13.12 -33.6282 -36.6403 -18.6552 8.10665 54.5454 GPRESSAVG: 162320 -20.5206 -9.02629 -59.9033 3.00621 -37.4735 -45.9127 -9.24896 0.994934 57.4455 TIMING: 162320 CPU: 511.852, 0.00311573/step Wall: 511.852, 0.00311573/step, 0.292256 hours remaining, 235.343750 MB of memory in use. ENERGY: 162320 3922.0020 20619.0401 14781.7874 258.5016 -202836.7103 3248.1719 116.1295 0.0000 51915.6524 -107975.4255 298.3600 -159891.0778 -107618.2123 299.2414 219.6229 245.1102 768175.9597 -0.1287 -0.1829 PRESSURE: 162360 166.182 182.34 -96.2482 164.843 214.692 101.12 -147.363 186.07 -329.505 GPRESSURE: 162360 269.436 134.032 -97.147 180.76 213.362 -13.9092 -250.44 204.661 -359.113 PRESSAVG: 162360 -45.8778 -31.3329 -82.0828 -18.3646 10.0297 -24.5074 -116.285 57.7636 -113.899 GPRESSAVG: 162360 -40.148 -29.81 -84.4583 -15.3297 9.47291 -22.1253 -116.722 58.5846 -118.37 TIMING: 162360 CPU: 511.976, 0.0030888/step Wall: 511.976, 0.0030888/step, 0.289695 hours remaining, 235.343750 MB of memory in use. ENERGY: 162360 3968.5953 20432.7907 14842.8298 233.3887 -202761.4988 2965.9265 112.3202 0.0000 52294.9102 -107910.7374 300.5396 -160205.6476 -107547.5052 299.7724 17.1228 41.2283 767688.1168 -49.9157 -49.6818 PRESSURE: 162400 -19.3645 -161.763 184.727 -172.545 -116.531 163.927 134.861 202.658 -578.989 GPRESSURE: 162400 -78.1649 -20.9661 258.263 -127.352 2.56978 186.24 70.8053 227.202 -576.103 PRESSAVG: 162400 109.56 -49.0076 99.4385 -79.7922 -17.9563 121.399 42.2832 185.586 61.4401 GPRESSAVG: 162400 108.025 -55.9518 97.8177 -85.0431 -17.3914 120.422 38.1493 187.826 60.1375 TIMING: 162400 CPU: 512.1, 0.00309642/step Wall: 512.1, 0.00309642/step, 0.290375 hours remaining, 235.343750 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: 162400 3992.5666 20572.5947 14801.1111 251.0731 -202694.2661 3002.6771 109.2571 0.0000 52119.1054 -107845.8809 299.5292 -159964.9863 -107481.6218 299.5503 -238.2948 -217.2327 768294.7731 51.0145 50.2569 PRESSURE: 162440 -165.586 -86.219 -79.4283 -49.9147 -158.991 -71.9292 -162.397 -79.8199 337.965 GPRESSURE: 162440 -172.78 -105.318 -23.4354 -42.3683 -156.298 -38.2815 -83.5179 -50.4015 436.423 PRESSAVG: 162440 52.2409 9.69023 23.0548 36.1604 -19.4857 59.547 -50.7799 68.9912 9.94171 GPRESSAVG: 162440 48.437 12.2685 18.6779 40.3035 -19.7085 58.4441 -43.9076 68.8674 15.6806 TIMING: 162440 CPU: 512.224, 0.00310744/step Wall: 512.224, 0.00310744/step, 0.291374 hours remaining, 235.343750 MB of memory in use. ENERGY: 162440 4004.4053 20611.7841 14792.2549 265.7602 -202909.9069 3309.8494 108.3957 0.0000 52074.6689 -107742.7883 299.2738 -159817.4572 -107384.3106 299.4028 4.4626 35.7817 768251.5385 14.2323 14.8030 PRESSURE: 162480 -19.4493 6.73686 105.424 -28.6253 75.1958 49.8732 47.7733 24.5344 525.356 GPRESSURE: 162480 59.7698 93.0469 -8.67929 -134.858 114.403 21.0519 21.2753 123.291 464.732 PRESSAVG: 162480 20.7692 -23.924 58.0171 -26.9937 -78.2224 88.2532 -16.7228 76.1579 -23.936 GPRESSAVG: 162480 27.654 -16.295 57.6257 -36.0073 -79.2863 94.0557 -17.5588 75.2753 -29.8028 TIMING: 162480 CPU: 512.348, 0.00308536/step Wall: 512.348, 0.00308536/step, 0.289269 hours remaining, 235.343750 MB of memory in use. ENERGY: 162480 3980.0180 20594.1084 14798.0527 239.8974 -202593.5096 3118.8119 108.8418 0.0000 52048.0607 -107705.7187 299.1209 -159753.7794 -107354.0935 299.4726 193.7009 212.9683 767703.6178 -27.1297 -27.1451 PRESSURE: 162520 83.0605 -19.1355 -61.6838 -59.3059 314.547 58.6043 -83.7504 29.4074 294.442 GPRESSURE: 162520 112.945 -116.665 -58.1609 -67.8465 393.134 43.6013 -75.7687 105.354 294.126 PRESSAVG: 162520 -63.6729 4.48355 83.0827 -38.9737 -101.196 28.5653 49.5064 5.87018 -17.6636 GPRESSAVG: 162520 -72.2209 -3.82331 81.3519 -30.7841 -96.7654 28.0358 39.1905 9.67898 -12.7994 TIMING: 162520 CPU: 512.47, 0.00307297/step Wall: 512.47, 0.00307297/step, 0.288074 hours remaining, 235.343750 MB of memory in use. ENERGY: 162520 4010.2361 20603.5760 14746.3130 243.9262 -203154.1417 3550.2867 129.7036 0.0000 52145.2598 -107724.8405 299.6795 -159870.1003 -107361.5522 300.0001 230.6831 266.7351 767326.9062 -60.8443 -60.5952 PRESSURE: 162560 -374.799 88.3168 -69.1869 37.5473 -111.034 -61.1852 -61.512 -39.3234 -340.801 GPRESSURE: 162560 -301.465 40.0545 -155.311 63.005 -162.588 -82.2007 96.2251 46.3051 -283.863 PRESSAVG: 162560 -72.1316 31.9113 -44.0096 -15.315 92.9862 34.4024 -60.7799 23.9577 2.90379 GPRESSAVG: 162560 -66.2999 36.6277 -33.4052 -15.0373 86.9534 30.8136 -45.5366 26.4896 0.670872 TIMING: 162560 CPU: 512.593, 0.00307456/step Wall: 512.593, 0.00307455/step, 0.288188 hours remaining, 235.343750 MB of memory in use. ENERGY: 162560 4007.2087 20655.2608 14774.3784 234.2864 -202715.3594 2997.2982 131.1872 0.0000 52217.2775 -107698.4622 300.0934 -159915.7397 -107334.9243 299.4288 -275.5449 -249.3051 768447.9513 7.9195 7.1081 PRESSURE: 162600 -312.059 -39.4834 -148.277 -89.8896 -166.725 -236.895 -76.0962 -163.883 -449.404 GPRESSURE: 162600 -330.303 -20.1884 -83.2324 -174.226 -117.036 -179.62 -62.4409 -290.043 -396.534 PRESSAVG: 162600 27.7184 -22.5528 -97.8883 -76.5294 -17.7442 -50.1595 -32.2803 -3.79074 28.0361 GPRESSAVG: 162600 26.1127 -29.3466 -95.2092 -80.4957 -13.5583 -54.6017 -46.9933 -6.52545 25.3043 TIMING: 162600 CPU: 512.716, 0.00306728/step Wall: 512.716, 0.00306728/step, 0.287472 hours remaining, 235.343750 MB of memory in use. ENERGY: 162600 4066.7810 20623.7739 14813.1198 230.5692 -202561.2323 2821.9733 120.7905 0.0000 52280.3279 -107603.8966 300.4558 -159884.2245 -107238.6626 300.6641 -309.3957 -281.2910 767823.1984 12.6701 12.6196 PRESSURE: 162640 -425.076 -29.859 181.048 -54.1143 -459.509 290.179 190.479 341.728 51.235 GPRESSURE: 162640 -404.191 -39.1619 158.693 21.5879 -350.904 207.992 224.545 348.068 -9.7847 PRESSAVG: 162640 -6.86281 -12.0907 -77.5906 -41.2162 22.1739 -4.89461 -38.5605 71.3931 40.077 GPRESSAVG: 162640 -8.89415 -11.4183 -79.0617 -31.663 29.0152 -4.32157 -34.8924 67.2187 35.9699 TIMING: 162640 CPU: 512.839, 0.00307241/step Wall: 512.839, 0.00307241/step, 0.287919 hours remaining, 235.343750 MB of memory in use. ENERGY: 162640 4065.1096 20597.8454 14819.1947 234.3234 -202549.7335 2909.6682 121.7486 0.0000 52118.2099 -107683.6338 299.5241 -159801.8436 -107318.0748 300.0821 -277.7831 -254.9600 768318.1709 18.4627 18.6970 PRESSURE: 162680 72.0249 77.7919 72.1901 50.1334 -43.9386 -31.4468 27.9545 25.0271 124.383 GPRESSURE: 162680 145.075 85.5376 27.6758 17.3477 -56.5352 -86.1028 80.3941 146.477 138.321 PRESSAVG: 162680 9.20897 60.2247 151.823 39.9328 -20.3128 50.7797 116.696 100.02 19.7996 GPRESSAVG: 162680 13.7238 60.0627 138.773 33.4242 -28.0879 53.5667 119.024 94.7582 23.5901 TIMING: 162680 CPU: 512.962, 0.00306626/step Wall: 512.962, 0.00306626/step, 0.287309 hours remaining, 235.343750 MB of memory in use. ENERGY: 162680 4019.7527 20621.5137 14793.8146 249.7092 -202485.5273 2911.5058 119.1241 0.0000 52101.9777 -107668.1295 299.4308 -159770.1072 -107299.3879 299.1501 50.8229 75.6203 767894.1631 2.8986 3.0753 PRESSURE: 162720 -245.656 219.023 44.4357 181.048 -124.206 205.444 30.3335 279.091 -32.4156 GPRESSURE: 162720 -193.252 329.533 55.3196 59.7575 -86.7956 143.121 -50.5193 113.953 -30.5141 PRESSAVG: 162720 31.6231 61.0128 -38.7672 26.9133 63.0728 -78.6677 -57.2661 -9.93059 47.8165 GPRESSAVG: 162720 27.2748 59.7111 -34.1814 30.992 65.9362 -78.0485 -61.7963 -6.1672 48.6863 TIMING: 162720 CPU: 513.085, 0.00309319/step Wall: 513.085, 0.00309319/step, 0.289797 hours remaining, 235.343750 MB of memory in use. ENERGY: 162720 3976.1440 20483.9735 14805.1996 227.0733 -202581.3292 3093.1853 119.4076 0.0000 52181.0003 -107695.3455 299.8849 -159876.3458 -107322.6337 299.5187 -134.0925 -103.5206 766579.0197 47.5041 47.2991 PRESSURE: 162760 -240.994 171.74 79.0076 117.108 -197.151 23.3624 58.6978 53.5392 -495.025 GPRESSURE: 162760 -247.796 168.879 64.5509 76.7829 -211.015 178.937 114.196 -26.4042 -414.068 PRESSAVG: 162760 -109.003 50.3731 97.7781 2.21144 -60.1169 36.3798 81.4014 98.3418 15.0359 GPRESSAVG: 162760 -106.86 46.9722 114.457 0.729393 -62.618 41.627 85.5942 96.711 15.1726 TIMING: 162760 CPU: 513.209, 0.00308971/step Wall: 513.209, 0.00308971/step, 0.289437 hours remaining, 235.343750 MB of memory in use. ENERGY: 162760 3958.3785 20631.9181 14841.5940 252.7759 -202193.6029 2521.4678 113.6955 0.0000 52050.9122 -107822.8607 299.1373 -159873.7730 -107458.0601 299.1507 -311.0568 -290.9596 768174.6578 -51.3613 -51.4351 PRESSURE: 162800 -197.849 62.6053 -80.8979 -20.6567 -257.359 127.142 -53.0524 68.5165 -380.682 GPRESSURE: 162800 -224.845 38.9082 -182.829 -51.3997 -224.126 89.5992 -137.75 139.455 -304.671 PRESSAVG: 162800 -68.6082 185.508 9.12668 117.095 -3.91738 13.8638 4.43084 -6.33668 -82.4281 GPRESSAVG: 162800 -73.4332 190.612 -5.28368 119.992 -2.94442 4.78702 1.30064 7.4029 -77.951 TIMING: 162800 CPU: 513.333, 0.0030974/step Wall: 513.333, 0.0030974/step, 0.290123 hours remaining, 235.343750 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: 162800 4089.3566 20568.6998 14819.0313 227.3272 -202344.2975 2796.1896 111.0971 0.0000 51897.4451 -107835.1508 298.2553 -159732.5959 -107477.2901 299.2666 -278.6298 -251.2142 767830.8328 -51.6512 -51.4429 PRESSURE: 162840 -67.464 113.967 25.6278 28.2636 -100.578 98.7919 90.6581 -8.63491 -46.34 GPRESSURE: 162840 5.24127 145.962 -5.43178 -43.8386 -68.2373 157.767 3.81703 48.195 -78.3091 PRESSAVG: 162840 57.8086 42.6267 -83.6261 -48.6731 43.3823 88.1217 -36.6908 11.0855 55.1507 GPRESSAVG: 162840 62.3692 38.2638 -86.1037 -52.261 44.1584 96.5909 -30.3785 -1.38025 49.199 TIMING: 162840 CPU: 513.456, 0.0030887/step Wall: 513.456, 0.0030887/step, 0.289274 hours remaining, 235.343750 MB of memory in use. ENERGY: 162840 4034.1403 20402.8900 14791.5016 271.0479 -203046.3677 3192.2802 111.8585 0.0000 52427.6486 -107815.0006 301.3024 -160242.6493 -107452.1952 300.0349 -71.4607 -47.1017 766306.2899 52.1139 51.9089 PRESSURE: 162880 -209.387 -82.7643 -153.592 -168.582 -389.249 246.387 -66.4655 109.693 -436.737 GPRESSURE: 162880 -268.247 -76.767 -124.202 -112.898 -334.621 258.092 -196.284 -49.7661 -338.072 PRESSAVG: 162880 50.4997 21.4183 -164.626 -63.8252 -42.5204 137.604 -81.2555 10.8113 -11.2383 GPRESSAVG: 162880 47.1281 28.0475 -164.11 -62.1926 -44.8681 132.752 -81.1009 17.0531 -6.07862 TIMING: 162880 CPU: 513.58, 0.00309694/step Wall: 513.58, 0.00309694/step, 0.290011 hours remaining, 235.343750 MB of memory in use. ENERGY: 162880 4054.3079 20398.8911 14783.7782 263.2575 -202799.2890 3061.1674 122.3697 0.0000 52327.7875 -107787.7296 300.7285 -160115.5171 -107419.6565 299.9320 -345.1242 -313.6469 766346.6062 -1.0863 -1.2729 PRESSURE: 162920 133.079 -177.8 -1.37422 -224.509 -128.909 324.106 12.1313 199.734 457.008 GPRESSURE: 162920 229.323 -31.9834 -23.6468 -230.692 -116.841 156.649 98.8064 232.63 421.834 PRESSAVG: 162920 63.877 152.823 -135.661 80.4582 -167.513 133.009 -85.2802 3.17331 -34.7932 GPRESSAVG: 162920 62.5613 145.855 -127.953 78.3127 -163.438 135.031 -83.3141 6.73763 -35.9116 TIMING: 162920 CPU: 513.703, 0.00307063/step Wall: 513.703, 0.00307063/step, 0.287513 hours remaining, 235.343750 MB of memory in use. ENERGY: 162920 3932.5527 20537.3701 14801.1906 248.3817 -202900.8541 3143.2220 130.1813 0.0000 52283.7455 -107824.2101 300.4754 -160107.9557 -107456.0564 299.7029 153.7260 178.1055 765034.1980 -46.1431 -45.5960 PRESSURE: 162960 183.66 91.0214 92.8395 86.8429 78.9878 128.133 66.1046 54.3815 18.5204 GPRESSURE: 162960 205.435 140.473 -55.3066 -76.6489 49.2346 88.2411 91.2976 115.738 97.0887 PRESSAVG: 162960 165.715 -45.3039 26.1227 -67.116 75.0585 -5.32275 14.4418 -105.262 14.5683 GPRESSAVG: 162960 168.213 -50.5395 23.7929 -58.9547 64.0915 -5.01403 26.9076 -102.343 19.9553 TIMING: 162960 CPU: 513.826, 0.00307785/step Wall: 513.826, 0.00307785/step, 0.288155 hours remaining, 235.343750 MB of memory in use. ENERGY: 162960 3942.4100 20649.4131 14718.8109 241.5287 -202441.1316 2920.9721 128.7505 0.0000 52013.4479 -107825.7983 298.9220 -159839.2462 -107469.1755 299.7545 93.7228 117.2527 765586.7515 85.1138 84.0866 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: 163000 -144.606 45.3403 18.1243 33.022 -268.267 -157.969 -50.2011 -111.095 -61.4277 GPRESSURE: 163000 -92.9561 -13.2532 81.2621 98.2891 -150.811 -124.207 17.3307 -18.5049 -146.965 PRESSAVG: 163000 -0.792063 -40.2777 112.73 -41.2155 -44.7584 -13.3815 58.6995 -24.9195 -38.2797 GPRESSAVG: 163000 -2.24545 -37.6402 114.25 -43.3739 -28.6045 -14.9382 38.0663 -37.9957 -52.2483 TIMING: 163000 CPU: 514.005, 0.00446422/step Wall: 514.005, 0.00446422/step, 0.417901 hours remaining, 235.343750 MB of memory in use. ENERGY: 163000 4055.4404 20528.8393 14740.6468 240.2649 -202235.6117 2625.2528 124.5150 0.0000 52094.9632 -107825.6893 299.3905 -159920.6525 -107467.7790 299.3648 -158.0999 -130.2442 766228.3509 -27.9434 -27.6994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 PRESSURE: 163040 -202.352 -68.9757 272.713 -106.557 -97.454 -86.6265 192.655 -3.87949 244.884 GPRESSURE: 163040 -154.484 -87.219 220.362 -94.2523 -135.449 9.32166 147.795 -129.723 320.821 PRESSAVG: 163040 3.41074 50.7817 80.2689 20.7973 35.5654 -55.721 -7.86552 22.3472 42.0985 GPRESSAVG: 163040 8.28245 61.3765 74.3328 14.7218 23.4573 -53.6699 4.5644 28.5902 49.0683 TIMING: 163040 CPU: 514.13, 0.00313086/step Wall: 514.13, 0.00313086/step, 0.293049 hours remaining, 235.343750 MB of memory in use. ENERGY: 163040 3979.9886 20576.7106 14752.2056 244.2115 -202293.7602 2830.6318 114.0350 0.0000 52027.9785 -107767.9986 299.0055 -159795.9771 -107398.8952 299.2510 -18.3073 10.2959 766511.5120 27.0249 26.9360 PRESSURE: 163080 -126.653 -64.9874 238.793 -56.245 -598.362 -297.769 243.154 -303.065 -211.621 GPRESSURE: 163080 -51.7749 -43.132 229.199 81.1693 -533.633 -296.146 157.626 -189.467 -268.28 PRESSAVG: 163080 -20.6057 15.15 170.748 -3.65339 -61.7193 1.65227 132.533 27.1291 -6.81821 GPRESSAVG: 163080 -26.9438 14.0925 175.18 -1.18938 -56.2016 -1.46535 120.563 33.4124 -6.36376 TIMING: 163080 CPU: 514.254, 0.00309471/step Wall: 514.254, 0.00309471/step, 0.28963 hours remaining, 235.343750 MB of memory in use. ENERGY: 163080 4090.1360 20658.3291 14723.5527 264.8905 -202314.4459 2739.2730 116.5207 0.0000 51962.6451 -107759.0988 298.6300 -159721.7438 -107394.0383 299.4148 -312.2120 -284.5626 768345.2123 -29.7144 -29.8364 PRESSURE: 163120 -12.0002 262.155 226.294 284.997 -47.919 201.854 293.294 102.245 -42.1734 GPRESSURE: 163120 37.2987 216.155 200.93 112.027 -42.0957 208.225 255.046 53.8193 -18.7719 PRESSAVG: 163120 23.2662 61.5885 13.8091 85.49 -12.7664 -6.14771 50.5046 -44.4402 -15.9261 GPRESSAVG: 163120 28.5859 53.0443 18.2944 87.7749 -15.4974 -11.4419 61.1532 -43.9275 -18.6154 TIMING: 163120 CPU: 514.378, 0.00309091/step Wall: 514.378, 0.00309092/step, 0.289241 hours remaining, 235.343750 MB of memory in use. ENERGY: 163120 4034.1906 20539.2297 14773.7952 265.5834 -202935.3537 3278.0039 118.5244 0.0000 52159.0113 -107767.0151 299.7586 -159926.0264 -107403.1892 299.7485 -34.0308 -7.8563 766811.3889 -1.8088 -1.8423 PRESSURE: 163160 32.2075 2.88544 -208.122 -11.5016 -468.592 -157.637 -132.408 -272.801 -231.771 GPRESSURE: 163160 1.61331 4.11903 -190.411 71.5379 -418.442 -110.609 -105.535 -249.62 -189.752 PRESSAVG: 163160 150.915 130.727 -17.8545 131.992 -85.8161 128.494 63.829 22.8486 -3.17672 GPRESSAVG: 163160 151.706 130.736 -29.7926 131.083 -92.0222 139.204 57.1331 13.7504 1.2251 TIMING: 163160 CPU: 514.502, 0.0031129/step Wall: 514.502, 0.0031129/step, 0.291263 hours remaining, 235.343750 MB of memory in use. ENERGY: 163160 3935.7277 20466.8462 14801.4594 252.9262 -202141.8086 2626.6980 123.0272 0.0000 52209.8220 -107725.3019 300.0506 -159935.1239 -107361.4337 299.3755 -222.7187 -202.1938 768000.2804 20.6408 20.3030 PRESSURE: 163200 182.807 63.7055 -58.368 33.1103 87.1715 135.973 -101.454 68.8521 83.5024 GPRESSURE: 163200 230.551 -2.70312 -20.3133 -28.7687 131.049 86.3046 -68.3089 99.4464 87.1231 PRESSAVG: 163200 87.82 -12.257 77.7959 -36.9611 -6.11695 106.786 90.1006 4.52369 6.18494 GPRESSAVG: 163200 80.1801 1.37593 88.3596 -32.9752 5.87374 106.869 95.5976 -1.0472 4.53952 TIMING: 163200 CPU: 514.625, 0.00307786/step Wall: 514.625, 0.00307786/step, 0.287951 hours remaining, 235.343750 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: 163200 3960.4646 20620.8176 14772.4269 246.6427 -202561.2957 3220.0067 127.8657 0.0000 51830.6500 -107782.4214 297.8715 -159613.0714 -107422.9131 299.4232 117.8268 149.5746 767105.6160 29.2960 30.1978 PRESSURE: 163240 168.449 -249.295 191.503 -247.777 509.06 -60.3344 65.5441 -72.3314 -24.2747 GPRESSURE: 163240 246.288 -295.523 188.139 -216.772 518.374 -100.836 -21.1645 1.25333 -38.1596 PRESSAVG: 163240 -26.2156 99.4238 84.703 80.6939 -33.4418 64.0098 1.94283 31.4683 72.6812 GPRESSAVG: 163240 -20.472 87.2045 78.6514 74.0111 -38.3351 65.6976 -4.02511 34.1674 70.0043 TIMING: 163240 CPU: 514.748, 0.00306112/step Wall: 514.748, 0.00306111/step, 0.28635 hours remaining, 235.343750 MB of memory in use. ENERGY: 163240 3963.1984 20390.0083 14772.9361 240.2773 -203012.0890 3585.2443 125.7055 0.0000 52167.0047 -107767.7144 299.8045 -159934.7191 -107405.1563 299.5500 217.7447 242.1674 765610.1484 4.3413 3.7324 PRESSURE: 163280 -144.889 33.6552 174.206 85.2878 -295.088 102.349 4.69681 82.481 -28.6168 GPRESSURE: 163280 -127.938 30.7404 243.57 198.141 -250.602 134.186 -2.3641 -97.4666 -7.98463 PRESSAVG: 163280 30.3389 -30.6212 134.263 3.68239 -40.4826 41.3563 -18.2813 10.9499 27.993 GPRESSAVG: 163280 28.8585 -14.9439 134.574 -3.78874 -44.9661 34.7677 -22.6199 19.8327 33.8547 TIMING: 163280 CPU: 514.871, 0.0030907/step Wall: 514.871, 0.00309069/step, 0.289083 hours remaining, 235.343750 MB of memory in use. ENERGY: 163280 4006.0016 20635.6354 14731.7101 251.8485 -202844.8872 3125.3518 126.0947 0.0000 52164.0965 -107804.1488 299.7878 -159968.2452 -107434.9240 299.5971 -156.1982 -128.8415 766734.0146 5.9498 5.9157 PRESSURE: 163320 40.2928 -138.746 140.229 -72.0117 0.458453 52.5371 -25.7846 115.468 225.793 GPRESSURE: 163320 31.8468 -209.774 164.675 -74.1035 37.1123 -11.2097 -85.3135 69.6021 253.81 PRESSAVG: 163320 38.093 -12.4644 50.6586 45.3927 -94.2271 -8.21224 -113.776 6.30016 68.5626 GPRESSAVG: 163320 35.7924 -25.4211 57.35 51.6597 -91.378 -6.64178 -119.766 8.94175 67.8366 TIMING: 163320 CPU: 514.996, 0.00311284/step Wall: 514.996, 0.00311284/step, 0.29112 hours remaining, 235.343750 MB of memory in use. ENERGY: 163320 4042.8284 20513.9560 14800.2907 224.0260 -202701.1981 3083.1367 123.8392 0.0000 52099.1274 -107813.9937 299.4144 -159913.1210 -107449.3092 299.8526 88.8480 107.5898 766789.5982 4.1428 4.0837 PRESSURE: 163360 222.792 -59.622 100.478 -9.86158 -56.5355 -192.119 -30.3881 -62.8781 43.556 GPRESSURE: 163360 263.996 -93.7244 136.994 1.77095 -100.877 -209.408 -42.2902 54.7048 142.599 PRESSAVG: 163360 77.573 -116.719 121.165 -51.0396 -21.6724 -101.632 -41.6168 5.2265 -0.594358 GPRESSAVG: 163360 74.5998 -110.454 122.823 -41.0838 -19.2197 -103.403 -31.5165 2.73658 1.4913 TIMING: 163360 CPU: 515.119, 0.0030931/step Wall: 515.119, 0.0030931/step, 0.289239 hours remaining, 235.343750 MB of memory in use. ENERGY: 163360 3946.6739 20558.9452 14784.2496 259.4440 -202728.9082 3069.5782 116.5143 0.0000 52212.6760 -107780.8269 300.0670 -159993.5029 -107405.3864 299.6830 69.9374 101.9059 766225.2114 18.4354 18.9572 PRESSURE: 163400 -190.831 -35.0481 39.8814 -13.6773 -271.951 -238.606 -4.24862 -166.893 87.7031 GPRESSURE: 163400 -196.63 -52.8829 81.6381 4.12767 -205.187 -207.075 -17.0892 -234.088 115.528 PRESSAVG: 163400 61.8918 -32.5164 112.753 2.29505 -88.2789 -41.3777 22.3476 77.4195 35.1476 GPRESSAVG: 163400 65.0086 -44.12 104.625 -0.775773 -83.9608 -38.1212 23.1408 81.0158 27.5981 TIMING: 163400 CPU: 515.243, 0.0030854/step Wall: 515.243, 0.00308541/step, 0.288486 hours remaining, 235.343750 MB of memory in use. ENERGY: 163400 4038.8435 20600.4801 14819.3460 244.7689 -202463.9839 2829.5139 119.0146 0.0000 52039.0154 -107773.0014 299.0689 -159812.0168 -107411.6982 299.1688 -125.0262 -95.4297 767311.0899 2.9202 2.8819 PRESSURE: 163440 413.938 -19.9557 86.2884 -1.18569 -7.14751 118.797 78.432 97.8161 295.576 GPRESSURE: 163440 441.841 67.8657 170.385 132.825 -6.23046 117.117 49.9074 7.32501 345.675 PRESSAVG: 163440 -8.22597 -59.4754 180.94 -39.6029 -53.8157 -84.4711 165 -69.8103 -26.9123 GPRESSAVG: 163440 -11.3556 -49.8513 174.272 -46.0042 -58.8814 -87.2535 173.572 -74.8626 -20.0534 TIMING: 163440 CPU: 515.365, 0.00306549/step Wall: 515.365, 0.00306549/step, 0.286589 hours remaining, 235.343750 MB of memory in use. ENERGY: 163440 3936.8505 20684.4078 14792.5927 250.4403 -202799.4057 3304.7807 122.4918 0.0000 52077.9740 -107629.8680 299.2928 -159707.8420 -107264.0828 299.0415 234.1223 260.4287 766932.2357 -29.6513 -30.0968 PRESSURE: 163480 -2.26208 224.716 -133.081 254.832 82.5102 46.6974 -158.046 -85.4417 354.793 GPRESSURE: 163480 -30.8395 147.458 -158.704 416.461 225.273 107.877 -57.4607 -141.432 337.492 PRESSAVG: 163480 73.3369 62.2454 30.7724 87.8598 -52.891 -14.3862 17.3664 -88.3102 -45.3522 GPRESSAVG: 163480 77.1541 61.2107 43.1943 90.2498 -53.7178 -13.1489 14.4821 -84.7193 -46.8567 TIMING: 163480 CPU: 515.489, 0.00309791/step Wall: 515.489, 0.00309791/step, 0.289586 hours remaining, 235.343750 MB of memory in use. ENERGY: 163480 4041.2138 20511.4734 14741.0810 254.6617 -202244.7380 2943.5335 122.8727 0.0000 51953.4041 -107676.4978 298.5769 -159629.9019 -107317.4110 299.7851 145.0136 177.3085 768598.2541 -8.3021 -7.8068 PRESSURE: 163520 -20.7245 57.9978 -55.0546 93.7112 80.0568 -21.6905 -55.5479 -192.315 -287.155 GPRESSURE: 163520 85.0506 69.9488 -48.3879 62.1704 47.5033 -94.7899 -113.499 -190.615 -272.152 PRESSAVG: 163520 -89.167 16.3893 113.356 51.2962 -53.9786 -13.3974 99.0923 -154.276 -34.6754 GPRESSAVG: 163520 -86.8639 5.94325 108.899 55.8241 -54.2169 -18.1653 91.632 -154.242 -38.2514 TIMING: 163520 CPU: 515.613, 0.00308081/step Wall: 515.613, 0.00308081/step, 0.287953 hours remaining, 235.343750 MB of memory in use. ENERGY: 163520 3993.6739 20510.0986 14784.8331 244.2076 -202719.3097 3200.7812 130.2850 0.0000 52323.8347 -107531.5955 300.7058 -159855.4302 -107158.6338 299.1689 -75.9408 -46.5328 769012.5753 -59.2737 -59.7774 PRESSURE: 163560 -267.384 175.939 -112.46 177.259 39.264 -26.302 -58.1964 -159.753 132.277 GPRESSURE: 163560 -255.093 115.083 -132.206 40.7677 69.0035 94.5528 -59.8293 -186.53 180.645 PRESSAVG: 163560 36.2125 34.4839 41.176 52.0805 -117.995 13.9407 60.427 -139.203 5.98621 GPRESSAVG: 163560 34.2985 40.4588 42.2968 46.5606 -118.035 18.5635 57.802 -135.231 8.91842 TIMING: 163560 CPU: 515.736, 0.00308978/step Wall: 515.736, 0.00308978/step, 0.288757 hours remaining, 235.343750 MB of memory in use. ENERGY: 163560 3991.5153 20595.7094 14688.1658 239.8344 -202405.5421 3024.4179 128.3659 0.0000 52172.8161 -107564.7172 299.8379 -159737.5333 -107205.6138 299.8963 -31.9477 -1.8147 768762.7815 -25.2655 -24.9393 PRESSURE: 163600 -306.301 16.1672 -48.3649 -40.9775 37.0588 -62.8373 11.9808 -178.415 112.177 GPRESSURE: 163600 -204.385 135.541 -105.218 -80.5943 -21.4624 -14.6139 1.53518 -123.447 127.685 PRESSAVG: 163600 -57.8747 -44.2507 -148.306 -71.7015 47.3607 -41.8803 -82.135 -177.428 6.90044 GPRESSAVG: 163600 -58.4323 -46.1101 -148.803 -67.0143 48.25 -40.6243 -72.867 -191.715 5.73622 TIMING: 163600 CPU: 515.859, 0.00308052/step Wall: 515.859, 0.00308052/step, 0.287858 hours remaining, 235.343750 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: 163600 3996.0775 20627.2443 14816.3586 235.7283 -202213.8256 2937.1339 122.1095 0.0000 51842.2675 -107636.9061 297.9382 -159479.1735 -107272.7956 299.4690 -52.3553 -32.7207 768349.8259 -1.2045 -1.4820 PRESSURE: 163640 5.10317 -34.1669 -175.067 -111.163 121.976 177.741 -130.865 174.872 -231.878 GPRESSURE: 163640 -70.2736 -94.55 -87.6148 -115.155 215.628 80.9981 -129.772 197.604 -163.591 PRESSAVG: 163640 -58.8561 -14.5355 -16.7468 -82.7663 -3.8549 39.536 46.0893 -11.676 6.8083 GPRESSAVG: 163640 -58.0176 -6.56524 -12.1466 -91.8057 -5.64336 40.4045 35.9388 -8.38473 7.75831 TIMING: 163640 CPU: 515.983, 0.00308702/step Wall: 515.983, 0.00308702/step, 0.28843 hours remaining, 235.343750 MB of memory in use. ENERGY: 163640 3962.1296 20602.1368 14787.5619 234.0469 -202803.6942 3303.7432 120.0093 0.0000 52124.9650 -107669.1014 299.5629 -159794.0664 -107300.3891 299.8743 -34.9330 -6.0788 768607.1529 -18.6342 -18.6342 PRESSURE: 163680 -44.3687 187.739 -7.83361 52.0874 -114.49 228.737 12.4138 271.584 -211.514 GPRESSURE: 163680 49.8106 289.236 -68.7805 121.486 -195.426 113.148 -3.19973 363.619 -139.495 PRESSAVG: 163680 74.7451 75.9253 28.4984 -36.2569 3.35153 82.3613 58.5983 111.495 -50.4257 GPRESSAVG: 163680 68.6508 71.3163 26.0258 -24.3515 5.22094 82.8818 60.207 115.578 -45.1882 TIMING: 163680 CPU: 516.107, 0.00309905/step Wall: 516.107, 0.00309905/step, 0.28952 hours remaining, 235.343750 MB of memory in use. ENERGY: 163680 3963.2296 20573.4100 14775.7855 235.0475 -202494.5634 3067.6026 118.1919 0.0000 52126.4555 -107634.8408 299.5715 -159761.2964 -107264.7143 299.1882 -123.4575 -95.0370 769017.9638 9.2236 9.5612 PRESSURE: 163720 48.7992 153.014 -51.4085 48.504 13.6396 -46.9951 -30.2984 24.0332 -149.345 GPRESSURE: 163720 9.46512 113.463 -27.2345 6.79063 180.422 -64.2675 20.1642 82.768 -197.634 PRESSAVG: 163720 -28.0066 69.0594 -26.2597 -53.9197 -73.566 94.0571 -10.15 148.34 39.7676 GPRESSAVG: 163720 -19.6137 69.1069 -26.3677 -62.2442 -70.4009 94.6729 -11.8982 148.215 25.5473 TIMING: 163720 CPU: 516.231, 0.0031101/step Wall: 516.231, 0.0031101/step, 0.290518 hours remaining, 235.343750 MB of memory in use. ENERGY: 163720 4020.6629 20495.0964 14724.2518 264.5598 -202643.5976 3081.9972 118.2291 0.0000 52219.5098 -107719.2907 300.1062 -159938.8005 -107351.8874 299.3686 -28.9688 -2.5825 768412.8876 -20.6017 -21.4891 PRESSURE: 163760 -399.81 108.376 52.354 47.2658 -185.321 240.495 38.0805 312.257 403.047 GPRESSURE: 163760 -312.028 217.744 75.7968 32.5886 -215.102 285.879 -39.0866 221.358 425.492 PRESSAVG: 163760 7.31718 56.58 -14.1407 -28.8956 39.4636 5.05136 -4.99182 79.8215 -16.9744 GPRESSAVG: 163760 1.4986 54.0511 -14.2242 -20.4611 38.6434 2.18832 2.93083 82.3956 -10.238 TIMING: 163760 CPU: 516.355, 0.00308646/step Wall: 516.355, 0.00308646/step, 0.288275 hours remaining, 235.343750 MB of memory in use. ENERGY: 163760 4014.3720 20645.6966 14789.3271 247.6582 -202943.8689 3079.4209 117.9365 0.0000 52319.8789 -107729.5787 300.6831 -160049.4576 -107367.3517 300.0621 -60.6944 -33.8791 767975.3141 9.9355 9.9680 PRESSURE: 163800 -224.15 140.787 44.9629 148.462 -55.2397 -279.58 -33.3772 -270.1 96.3351 GPRESSURE: 163800 -210.779 154.299 34.949 169.572 -88.5041 -199.383 -61.8499 -225.832 205.79 PRESSAVG: 163800 46.1456 27.0642 84.1147 6.44794 -14.2192 54.2004 26.2633 103.508 24.662 GPRESSAVG: 163800 48.798 32.4963 79.5069 4.10209 -19.1181 50.7728 21.8969 99.8368 25.4796 TIMING: 163800 CPU: 516.479, 0.0031078/step Wall: 516.479, 0.0031078/step, 0.290234 hours remaining, 235.343750 MB of memory in use. ENERGY: 163800 3990.1835 20542.5940 14804.3266 253.8156 -202849.1139 3072.7864 117.7642 0.0000 52239.3963 -107828.2474 300.2205 -160067.6437 -107468.2403 300.1443 -61.0181 -31.1643 769121.2000 18.8628 18.3865 PRESSURE: 163840 -182.705 -91.7166 361.19 -62.0905 -373.259 246.283 242.682 273.05 -285.078 GPRESSURE: 163840 -191.127 -122.007 412.816 -33.7281 -330.446 129.618 164.774 175.994 -248.704 PRESSAVG: 163840 43.7057 5.12712 126.525 17.0853 -62.917 -109.003 25.4542 -86.2084 -51.3288 GPRESSAVG: 163840 43.6021 3.48882 135.646 9.35376 -62.063 -101.399 21.4214 -91.1086 -52.2752 TIMING: 163840 CPU: 516.603, 0.00309143/step Wall: 516.603, 0.00309143/step, 0.288671 hours remaining, 235.343750 MB of memory in use. ENERGY: 163840 4013.3858 20571.3143 14785.1662 258.3809 -202770.7193 3021.1579 111.3385 0.0000 52139.6342 -107870.3416 299.6472 -160009.9758 -107512.8453 299.8072 -280.3473 -256.7589 769337.5992 -23.5133 -23.5787 PRESSURE: 163880 -74.5962 -192.557 -0.305073 -148.475 -132.526 -153.971 -90.5057 -197.727 -54.6148 GPRESSURE: 163880 -45.0849 -241.087 99.0646 -93.7345 -101.561 -165.759 -108.264 -68.8472 -42.5767 PRESSAVG: 163880 39.1969 -79.0776 154.143 -40.088 -66.1598 15.6095 48.563 9.4377 52.3135 GPRESSAVG: 163880 36.4789 -77.7414 150.031 -43.0128 -70.6539 12.6725 60.5286 15.2322 58.1609 TIMING: 163880 CPU: 516.726, 0.00307984/step Wall: 516.726, 0.00307984/step, 0.287554 hours remaining, 235.343750 MB of memory in use. ENERGY: 163880 3888.3555 20558.1154 14823.1884 245.4244 -203092.6152 3332.5933 113.7446 0.0000 52139.0874 -107992.1061 299.6441 -160131.1935 -107628.9845 299.6355 -87.2456 -63.0743 767910.6762 8.4502 7.9953 PRESSURE: 163920 -242.265 83.8833 -90.1031 107.037 -97.4641 127.324 -126.022 92.7351 -83.4344 GPRESSURE: 163920 -255.134 89.082 -164.102 85.4685 -82.6303 119.016 -48.5186 -50.3614 4.6619 PRESSAVG: 163920 -81.2513 -35.957 48.9095 0.141989 -48.9433 39.4728 -6.22903 -9.03438 -102.155 GPRESSAVG: 163920 -80.8678 -40.379 52.8469 -1.17597 -43.6195 34.6535 -2.49197 -11.7534 -106.575 TIMING: 163920 CPU: 516.85, 0.00310309/step Wall: 516.85, 0.00310308/step, 0.28969 hours remaining, 235.343750 MB of memory in use. ENERGY: 163920 3958.1152 20580.9792 14757.7125 271.4129 -202993.4586 3283.8321 112.9618 0.0000 52010.6215 -108017.8234 298.9058 -160028.4449 -107661.2689 298.9447 -141.0546 -111.0343 768027.2773 -77.4500 -77.0207 PRESSURE: 163960 -60.7846 -97.1419 -106.229 -101.517 197.145 -93.3704 -116.72 -76.4764 27.0528 GPRESSURE: 163960 -34.0027 -42.5589 -68.0068 -156.17 193.621 -109.081 -109.502 -15.8361 78.8728 PRESSAVG: 163960 -21.9655 -138.672 -51.1499 -126.466 124.426 -35.4111 -77.6417 -40.5086 41.9592 GPRESSAVG: 163960 -24.3247 -127.6 -56.5178 -126.542 121.581 -34.4728 -84.5241 -47.0362 45.8444 TIMING: 163960 CPU: 516.975, 0.00313135/step Wall: 516.975, 0.00313136/step, 0.292295 hours remaining, 235.343750 MB of memory in use. ENERGY: 163960 3943.2938 20478.0780 14793.5393 240.4073 -202959.4563 3184.7728 113.4530 0.0000 52116.1400 -108089.7721 299.5122 -160205.9121 -107724.3711 299.2354 54.4710 79.4970 767523.9224 48.1397 47.7002 PRESSURE: 164000 -96.8477 -192.741 147.267 -186.68 -128.404 -170.844 186.274 -95.8335 312.395 GPRESSURE: 164000 -50.7063 -205.366 161.384 -225.004 -42.9355 -246.548 272.958 -151.103 273.958 PRESSAVG: 164000 75.4251 -34.086 -27.063 -41.8694 19.0168 -44.2496 -5.14677 -5.73379 4.6087 GPRESSAVG: 164000 80.0824 -39.9896 -28.4722 -37.8771 20.6335 -43.4418 -7.28343 6.72621 -1.83042 TIMING: 164000 CPU: 517.102, 0.00316893/step Wall: 517.102, 0.00316893/step, 0.295767 hours remaining, 235.343750 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: 164000 4051.7112 20609.4867 14780.8582 244.8435 -202769.2091 3046.2606 113.4648 0.0000 51869.2517 -108053.3324 298.0933 -159922.5841 -107693.7461 299.0796 29.0478 60.1053 767242.2629 33.0169 32.9618 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 -230.146 27.0113 -190.419 56.6214 -118.216 -74.2955 -91.6636 23.691 -160.156 GPRESSURE: 164040 -114.623 -2.83086 -233.022 136.571 -170.753 -114.719 -100.83 -31.0246 -147.568 PRESSAVG: 164040 -87.6946 -63.3244 -27.8983 -49.3463 31.3601 -137.129 35.7321 -39.7358 -47.4499 GPRESSAVG: 164040 -84.5373 -65.6918 -28.0251 -45.1479 24.8613 -142.959 41.2168 -51.6546 -43.544 TIMING: 164040 CPU: 517.282, 0.00448668/step Wall: 517.282, 0.00448668/step, 0.418707 hours remaining, 235.343750 MB of memory in use. ENERGY: 164040 4086.4182 20509.8357 14748.6270 242.3915 -202590.0671 2835.6667 114.2610 0.0000 52064.0772 -107988.7897 299.2130 -160052.8669 -107628.5018 299.4796 -169.5059 -144.3146 767185.2038 -34.5948 -34.4067 PRESSURE: 164080 246.565 -217.441 -80.2369 -175.699 -97.8711 -196.058 6.59112 -87.4434 106.757 GPRESSURE: 164080 135.787 -266.461 -176.34 -225.926 61.1096 -214.501 28.4604 -134.047 148.258 PRESSAVG: 164080 44.3106 -62.9552 -102.085 -15.9445 -74.5722 -69.1956 -3.68366 41.9002 -40.6835 GPRESSAVG: 164080 43.5113 -69.3621 -108.969 -11.4885 -66.6231 -63.1115 -5.49889 53.9 -47.3586 TIMING: 164080 CPU: 517.405, 0.00308823/step Wall: 517.405, 0.00308824/step, 0.288167 hours remaining, 235.343750 MB of memory in use. ENERGY: 164080 3955.6818 20622.0879 14757.2132 236.7618 -202937.1152 3230.1945 114.2041 0.0000 52163.5457 -107857.4261 299.7846 -160020.9719 -107495.0066 299.5273 85.1505 115.0514 765897.9454 -23.6483 -23.4901 PRESSURE: 164120 -10.9212 -112.086 -280.002 -121.603 221.953 -91.7536 -166.057 3.87523 125.686 GPRESSURE: 164120 114.22 -139.939 -344.554 -159.74 160.202 -66.9203 -205.321 25.1378 137.895 PRESSAVG: 164120 95.6167 -91.7845 -79.4347 -73.8438 -123.011 -100.284 29.6517 0.631929 -12.5907 GPRESSAVG: 164120 93.5441 -92.2873 -71.0523 -76.9159 -130.23 -100.152 24.1142 -5.0353 -3.53383 TIMING: 164120 CPU: 517.529, 0.00309158/step Wall: 517.529, 0.00309158/step, 0.288445 hours remaining, 235.343750 MB of memory in use. ENERGY: 164120 3946.2005 20658.3974 14744.1481 239.4177 -202901.5413 2949.8673 109.1118 0.0000 52348.1861 -107906.2124 300.8457 -160254.3985 -107548.3786 299.8415 112.2390 137.4389 766468.2988 -13.3283 -13.4065 PRESSURE: 164160 -252.115 -98.0355 -114.69 -130.529 -222.025 -104.483 7.64901 -87.7532 -730.728 GPRESSURE: 164160 -280.179 -15.2572 -168.036 -56.1058 -139.92 -75.9408 100.587 -124.131 -687.624 PRESSAVG: 164160 -116.386 38.4338 -128.69 14.6023 -128.136 -115.532 -5.13154 -60.6763 7.26724 GPRESSAVG: 164160 -114.96 43.4142 -129.821 16.8307 -123.34 -108.831 -3.88447 -58.016 0.855846 TIMING: 164160 CPU: 517.652, 0.00309381/step Wall: 517.652, 0.00309381/step, 0.288618 hours remaining, 235.343750 MB of memory in use. ENERGY: 164160 4054.3260 20469.5833 14784.2002 245.7033 -202784.1536 3088.4592 119.3496 0.0000 52027.6242 -107994.9078 299.0035 -160022.5321 -107637.2759 299.2815 -401.6226 -369.2411 766620.7624 -79.0850 -79.1482 PRESSURE: 164200 -251.308 -87.8493 -66.3742 -155.598 204.661 27.9898 -31.2656 88.2372 -382.641 GPRESSURE: 164200 -168.706 -46.6705 13.8032 -213.937 114.539 -77.9188 -15.4179 24.2266 -296.177 PRESSAVG: 164200 -10.8172 -78.3305 -84.666 -127.88 147.191 -24.3754 -5.31485 1.23286 82.3568 GPRESSAVG: 164200 -9.50792 -81.6245 -74.4723 -135.848 144.859 -28.4274 -9.96119 -14.3884 85.0403 TIMING: 164200 CPU: 517.777, 0.0031027/step Wall: 517.777, 0.0031027/step, 0.289413 hours remaining, 235.343750 MB of memory in use. ENERGY: 164200 4027.5669 20583.0393 14784.1047 258.3632 -203029.2658 3139.4333 121.3199 0.0000 52099.2696 -108016.1690 299.4152 -160115.4386 -107670.9685 299.5500 -143.0960 -116.7816 766392.6102 72.9103 73.4637 PRESSURE: 164240 41.4079 -106.709 -136.318 -129.796 -342.131 -4.62385 -181.261 105.874 -99.9931 GPRESSURE: 164240 83.8588 -110.552 -190.378 -75.6746 -335.898 69.7128 -260.069 16.5689 -63.5474 PRESSAVG: 164240 -56.224 42.7394 -47.829 -11.095 37.082 -54.9502 -58.9808 27.5673 -50.5722 GPRESSAVG: 164240 -57.2521 44.7875 -54.7486 -2.64742 32.8517 -60.5317 -51.2798 45.6304 -46.4308 TIMING: 164240 CPU: 517.901, 0.00310113/step Wall: 517.901, 0.00310113/step, 0.289232 hours remaining, 235.343750 MB of memory in use. ENERGY: 164240 4035.1130 20505.8442 14823.7496 254.9400 -202681.5566 2958.7541 111.6011 0.0000 51995.7682 -107995.7863 298.8204 -159991.5544 -107635.6283 299.1833 -133.5719 -105.1954 767258.6887 -23.2381 -23.6104 PRESSURE: 164280 13.613 -123.509 199.419 -97.3541 -138.077 -226.867 106.894 -152.592 -11.4151 GPRESSURE: 164280 31.6632 -177.771 175.828 -163.221 -87.4406 -201.636 176.541 -174.309 11.7525 PRESSAVG: 164280 -40.5575 -72.0297 68.9097 -71.3868 53.9747 -3.47461 -6.87491 102.909 65.6411 GPRESSAVG: 164280 -44.5579 -72.3321 70.521 -83.115 66.7201 3.23301 -5.22723 92.9427 58.5044 TIMING: 164280 CPU: 518.024, 0.00307724/step Wall: 518.024, 0.00307724/step, 0.28697 hours remaining, 235.343750 MB of memory in use. ENERGY: 164280 4011.6029 20565.8219 14842.3147 251.7041 -202711.5914 2933.0076 115.4357 0.0000 51856.5090 -108135.1955 298.0201 -159991.7045 -107771.6929 298.4686 -45.2930 -14.6750 766570.1797 26.3528 26.8889 LDB: ============= START OF LOAD BALANCING ============== 531.219 LDB: ============== END OF LOAD BALANCING =============== 531.219 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 531.221 PRESSURE: 164320 72.7734 -30.0663 -132.769 -15.575 406.01 124.058 -207.889 96.271 62.85 GPRESSURE: 164320 91.9763 32.6296 -129.836 -79.6906 347.713 170.718 -227.762 41.4663 175.49 PRESSAVG: 164320 -9.47901 -72.2393 -41.9842 -42.3973 22.7207 0.45284 -129.848 27.1614 -65.2436 GPRESSAVG: 164320 -1.9197 -69.9277 -47.4151 -32.1635 12.3126 -4.16482 -120.884 27.7991 -64.5077 TIMING: 164320 CPU: 518.15, 0.00315077/step Wall: 518.15, 0.00315077/step, 0.293792 hours remaining, 236.039062 MB of memory in use. ENERGY: 164320 3991.5671 20544.9896 14875.5132 241.4611 -203349.8780 3504.9756 114.2920 0.0000 52053.7195 -108023.3598 299.1534 -160077.0793 -107666.9175 299.6567 180.5446 205.0598 765455.3292 -17.3340 -18.0383 PRESSURE: 164360 43.1077 -69.1319 148.909 -70.3496 57.5032 383.691 189.432 332.205 39.6146 GPRESSURE: 164360 3.70773 -139.548 158.998 -99.3381 201.272 366.685 147.518 352.944 20.7028 PRESSAVG: 164360 -53.3819 -16.7289 -1.50573 -15.7903 38.5423 45.3164 -0.871318 -4.26415 -19.7967 GPRESSAVG: 164360 -60.1076 -18.3444 -8.75082 -19.3375 44.8172 42.2798 -3.16693 8.2917 -18.7187 TIMING: 164360 CPU: 518.273, 0.00308618/step Wall: 518.273, 0.00308618/step, 0.287735 hours remaining, 236.039062 MB of memory in use. ENERGY: 164360 3995.1486 20458.6524 14869.7299 249.3101 -203094.0852 3293.7033 109.8027 0.0000 52047.4142 -108070.3240 299.1172 -160117.7382 -107720.6379 299.5354 46.7419 75.2275 766417.3332 -11.5454 -11.3364 LDB: ============= START OF LOAD BALANCING ============== 531.53 LDB: Largest compute 6987 load 0.030610 is 15.6% of average load 0.195718 LDB: Average compute 0.004389 is 2.2% of average load 0.195718 LDB: TIME 531.533 LOAD: AVG 0.195718 MAX 0.216239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.039 MB LDB: TIME 531.534 LOAD: AVG 0.195718 MAX 0.216239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.148 MB LDB: TIME 531.534 LOAD: AVG 0.195718 MAX 0.216239 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.148 MB LDB: ============== END OF LOAD BALANCING =============== 531.536 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 531.541 PRESSURE: 164400 -306.016 -5.16137 -157.7 10.6396 -160.729 61.0482 -122.392 -70.4256 -264.651 GPRESSURE: 164400 -254.974 51.7803 -125.543 99.2 -177.004 155.93 -32.1333 -39.7388 -218.142 PRESSAVG: 164400 -33.8059 -18.4536 -67.3711 -11.9207 31.6745 190.998 -26.4269 94.905 13.9102 GPRESSAVG: 164400 -32.5542 -14.5398 -53.5917 -8.26216 30.2011 198.67 -29.4018 87.5422 16.4867 TIMING: 164400 CPU: 518.408, 0.00336268/step Wall: 518.408, 0.00336268/step, 0.313476 hours remaining, 236.441406 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: 164400 4000.1601 20498.5683 14815.0513 251.2893 -202877.1878 3054.5071 122.9874 0.0000 52085.0196 -108049.6047 299.3333 -160134.6243 -107682.5131 299.5569 -243.7985 -216.7069 767447.7226 3.9263 4.7112 PRESSURE: 164440 -196.174 43.3324 -37.341 47.7029 2.8267 49.6025 2.26741 -56.1411 12.8858 GPRESSURE: 164440 -196.225 -41.6462 -12.1825 43.5994 3.65674 34.2796 19.3608 -149.892 82.6784 PRESSAVG: 164440 52.574 -41.6444 -2.08396 -27.0929 -36.3648 12.8207 39.7108 -105.09 39.477 GPRESSAVG: 164440 50.6205 -44.3075 -5.80803 -38.2162 -34.9534 5.84553 34.106 -101.71 39.4652 TIMING: 164440 CPU: 518.532, 0.00311115/step Wall: 518.532, 0.00311115/step, 0.289994 hours remaining, 236.441406 MB of memory in use. ENERGY: 164440 4015.1968 20509.3609 14882.9272 237.8135 -202935.0373 2975.8474 122.5432 0.0000 52074.0228 -108117.3256 299.2701 -160191.3484 -107748.6663 299.2284 -60.1539 -36.6300 766265.3343 18.5621 18.3774 PRESSURE: 164480 28.1014 31.8612 -109.064 -4.72784 59.8525 -270.019 -83.2576 -353.223 299.345 GPRESSURE: 164480 -17.2085 -48.6784 -57.2805 74.4735 131.128 -261.425 -114.123 -212.194 353.65 PRESSAVG: 164480 4.13208 -49.7926 106.526 -62.0357 81.1716 27.2357 142.374 -59.182 -1.21323 GPRESSAVG: 164480 7.89828 -53.0061 111.282 -46.0249 83.8365 29.8746 143.194 -65.57 -6.7261 TIMING: 164480 CPU: 518.657, 0.00311726/step Wall: 518.657, 0.00311726/step, 0.290528 hours remaining, 236.441406 MB of memory in use. ENERGY: 164480 3931.6622 20428.8959 14875.2093 244.7265 -202988.7827 3107.3519 124.1330 0.0000 52169.4482 -108107.3556 299.8185 -160276.8038 -107738.9392 299.2111 129.0996 155.8566 765549.8269 28.0301 28.3362 PRESSURE: 164520 -105.645 140.353 -81.4093 77.2921 483.127 42.2008 -43.704 45.4587 -170.563 GPRESSURE: 164520 -95.4915 258.85 -144.739 -72.2155 498.243 35.309 -121.743 -1.15443 -122.476 PRESSAVG: 164520 -40.7537 91.1132 -83.8011 27.5787 90.9772 12.7153 -53.9485 -25.3733 -20.762 GPRESSAVG: 164520 -40.7839 91.9673 -81.0246 15.5535 83.9071 17.1053 -65.8557 -23.9287 -15.0143 TIMING: 164520 CPU: 518.78, 0.00309044/step Wall: 518.78, 0.00309044/step, 0.287995 hours remaining, 236.441406 MB of memory in use. ENERGY: 164520 3886.1239 20522.3885 14884.7171 238.0302 -202806.1812 3011.2591 118.5320 0.0000 52091.0275 -108054.1028 299.3679 -160145.1303 -107681.9607 298.9373 68.9727 93.4252 765544.9840 9.8205 9.3696 PRESSURE: 164560 -275.462 25.5362 -105.815 -13.8134 42.4272 -228.591 -31.2384 -214.843 -303.247 GPRESSURE: 164560 -95.3466 56.1326 -70.9956 3.74142 27.5412 -188.647 -33.8809 -213.277 -393.395 PRESSAVG: 164560 -2.04381 25.8229 -14.9929 -14.2793 117.002 -59.3222 46.8773 -53.0314 -52.0737 GPRESSAVG: 164560 -1.903 37.9188 -17.901 -12.0618 120.478 -63.0866 53.6298 -49.9887 -53.7991 TIMING: 164560 CPU: 518.905, 0.00311045/step Wall: 518.905, 0.00311045/step, 0.289825 hours remaining, 236.441406 MB of memory in use. ENERGY: 164560 3944.4267 20561.1856 14828.7685 253.1985 -202879.7435 2994.4693 120.6039 0.0000 52118.0648 -108059.0263 299.5232 -160177.0911 -107695.5620 299.0995 -178.7608 -153.7335 766524.6922 20.9613 21.5921 PRESSURE: 164600 -89.1664 58.2242 262.813 -0.977386 -92.383 32.429 307.778 50.4985 446.577 GPRESSURE: 164600 -104.94 -9.27725 216.072 -87.1993 -73.5856 4.4484 143.092 -25.0693 514.435 PRESSAVG: 164600 -50.3374 -3.77718 44.9182 -59.2225 -67.0216 -33.809 108.464 -14.6024 -7.90247 GPRESSAVG: 164600 -47.7643 -6.56046 39.0265 -60.7309 -72.4777 -29.2362 115.749 -23.7993 -6.8819 TIMING: 164600 CPU: 519.028, 0.00307838/step Wall: 519.028, 0.00307837/step, 0.286802 hours remaining, 236.441406 MB of memory in use. ENERGY: 164600 3938.5787 20498.5792 14804.9844 257.2648 -202819.0497 3078.8258 124.8276 0.0000 51989.6096 -108126.3798 298.7850 -160115.9893 -107760.5724 299.4469 88.3424 111.9700 765918.8729 -41.7538 -42.3746 PRESSURE: 164640 -230.378 -25.9997 -91.982 -71.7172 -54.177 -184.934 -79.4938 -140.78 -55.6497 GPRESSURE: 164640 -163.653 5.55682 -118.81 -125.733 -90.4195 -158.142 -15.1259 -33.6669 -11.1762 PRESSAVG: 164640 -32.3528 10.7221 -63.4533 -38.6318 130.452 -35.8776 -37.8017 -7.66629 87.4219 GPRESSAVG: 164640 -36.5797 3.47066 -65.4843 -35.8605 131.278 -41.5663 -30.2132 6.28233 90.3529 TIMING: 164640 CPU: 519.153, 0.00312717/step Wall: 519.153, 0.00312717/step, 0.291314 hours remaining, 236.441406 MB of memory in use. ENERGY: 164640 4014.4370 20400.6092 14797.9780 244.7587 -203184.6268 3090.9144 115.6157 0.0000 52329.3847 -108190.9291 300.7377 -160520.3138 -107820.5761 298.7315 -113.4016 -88.4163 765156.4999 61.8403 61.6837 PRESSURE: 164680 -205.064 -74.7499 114.496 -114.39 -197.975 -97.9576 90.8104 -116.771 210.281 GPRESSURE: 164680 -180.087 -88.1637 56.9913 11.7902 -152.478 -145.709 70.6611 -74.0259 227.899 PRESSAVG: 164680 -55.2807 3.50317 68.4148 -40.832 -20.1072 56.6765 58.0178 75.8663 11.6404 GPRESSAVG: 164680 -52.6928 1.68391 73.6026 -38.1583 -17.9395 58.2735 48.2317 66.6491 5.83166 TIMING: 164680 CPU: 519.276, 0.00308082/step Wall: 519.276, 0.00308082/step, 0.286961 hours remaining, 236.441406 MB of memory in use. ENERGY: 164680 4045.8413 20453.3901 14694.4810 254.2724 -202657.8671 2938.9532 117.0067 0.0000 51891.3359 -108262.5866 298.2202 -160153.9225 -107896.9879 298.9999 -64.2527 -34.8887 767082.4040 -21.2491 -21.6002 PRESSURE: 164720 -202.98 77.6495 -115.755 81.29 13.8922 76.5596 -125.09 37.146 31.719 GPRESSURE: 164720 -149.16 48.1731 -45.8231 127.451 67.5685 126.839 -97.2977 134.033 -11.3778 PRESSAVG: 164720 55.0689 -61.6355 59.3484 -71.5472 16.0833 -71.1484 31.7822 -97.9992 -52.1479 GPRESSAVG: 164720 52.4528 -66.0547 61.9054 -64.8953 21.7902 -71.0928 35.7526 -90.5125 -53.4491 TIMING: 164720 CPU: 519.399, 0.00306984/step Wall: 519.399, 0.00306984/step, 0.285905 hours remaining, 236.566406 MB of memory in use. ENERGY: 164720 3936.6183 20609.8004 14768.2967 264.9008 -202796.5001 2756.6662 115.1496 0.0000 52067.1466 -108277.9213 299.2306 -160345.0680 -107925.5670 298.7385 -52.4562 -30.9898 765621.5515 6.3348 6.9313 PRESSURE: 164760 -161.672 -185.774 -25.0883 -162.623 -303.206 -161.378 10.2291 -137.659 -157.937 GPRESSURE: 164760 -143.06 -95.0805 -52.7129 -156.978 -312.291 -180.853 -67.7644 -74.6422 -92.2309 PRESSAVG: 164760 -1.48697 -44.6887 -16.2784 -22.5806 -36.7228 7.6627 19.5356 -0.095791 28.4792 GPRESSAVG: 164760 3.40801 -41.3853 -16.0998 -23.1551 -43.58 1.18417 9.87487 0.228269 28.1826 TIMING: 164760 CPU: 519.523, 0.00309302/step Wall: 519.523, 0.00309302/step, 0.288029 hours remaining, 236.566406 MB of memory in use. ENERGY: 164760 4021.0418 20516.6945 14816.4079 272.1670 -202645.2542 2752.7150 126.0112 0.0000 51823.6668 -108316.5500 297.8313 -160140.2168 -107956.1265 298.1369 -207.6048 -182.5274 766252.3195 -3.2435 -3.9965 PRESSURE: 164800 -11.2043 -67.5721 -43.9732 -56.8974 -286.095 40.8633 -31.8382 83.0072 266.785 GPRESSURE: 164800 18.1974 -18.873 -146.201 -145.828 -224.997 -100.225 -65.4386 227.525 264.826 PRESSAVG: 164800 56.5854 0.426743 -63.9873 12.6123 -85.2702 -70.0269 -48.7599 -40.4861 49.9701 GPRESSAVG: 164800 53.7922 -2.43041 -67.2755 -2.60248 -82.5432 -68.1728 -48.3337 -36.0725 51.8081 TIMING: 164800 CPU: 519.647, 0.00310629/step Wall: 519.647, 0.00310629/step, 0.28923 hours remaining, 236.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 164800 3971.5377 20472.0372 14862.3562 258.8771 -203124.3138 2784.2838 124.4406 0.0000 52379.8413 -108270.9398 301.0277 -160650.7811 -107899.2520 299.0408 -10.1714 19.3423 764787.4100 7.0951 7.6857 PRESSURE: 164840 201.242 -136.099 -212.801 -102.82 60.5676 -275.007 -171.863 -240.908 101.018 GPRESSURE: 164840 295.263 -130.404 -304.978 -1.2262 -4.89006 -317.755 -161.968 -276.74 145.509 PRESSAVG: 164840 81.1818 -66.1527 -68.5745 -40.5514 26.5558 -57.1576 -40.9601 -8.44608 -29.6285 GPRESSAVG: 164840 84.681 -50.1642 -66.7757 -29.8758 19.2152 -53.6838 -32.8201 -21.9479 -27.1723 TIMING: 164840 CPU: 519.772, 0.0031129/step Wall: 519.772, 0.0031129/step, 0.289811 hours remaining, 236.566406 MB of memory in use. ENERGY: 164840 4041.3326 20558.7718 14823.5806 247.0638 -202866.6381 2850.6400 125.7090 0.0000 51945.7214 -108273.8188 298.5328 -160219.5403 -107907.8443 299.3839 120.9425 145.2942 765157.6362 26.0364 25.5746 PRESSURE: 164880 274.537 -93.227 9.90668 -74.5091 342.215 336.953 76.0086 320.788 62.8643 GPRESSURE: 164880 251.222 -149.788 47.7448 23.6149 392.431 332.191 -25.6622 175.189 130.307 PRESSAVG: 164880 107.543 31.6633 -91.0681 64.0848 -53.131 -100.044 -28.5742 -83.1762 34.1201 GPRESSAVG: 164880 105.99 17.2231 -98.3638 60.7753 -44.4205 -101.82 -29.0581 -76.1331 27.8071 TIMING: 164880 CPU: 519.896, 0.00309863/step Wall: 519.896, 0.00309863/step, 0.288448 hours remaining, 236.566406 MB of memory in use. ENERGY: 164880 3999.4490 20369.5531 14753.2368 260.7239 -203178.7594 3234.6277 115.1612 0.0000 52167.5367 -108278.4708 299.8076 -160446.0076 -107915.2810 299.0388 226.5389 257.9868 764590.6885 29.5107 29.7922 PRESSURE: 164920 -188.404 -68.7572 -109.739 -75.9297 -47.1614 -201.814 -74.849 -237.443 -3.76866 GPRESSURE: 164920 -97.5826 -103.362 -122.159 -2.78578 -60.1982 -202.214 -40.3524 -13.4555 -0.784675 PRESSAVG: 164920 -14.157 123.104 -18.0412 123.742 -56.3125 105.385 32.597 66.5533 14.6533 GPRESSAVG: 164920 -12.4766 120.44 -13.2409 125.579 -57.5961 111.343 29.5856 68.2919 15.2311 TIMING: 164920 CPU: 520.02, 0.00310071/step Wall: 520.02, 0.00310071/step, 0.288607 hours remaining, 236.566406 MB of memory in use. ENERGY: 164920 4074.0586 20403.0146 14840.8393 257.1463 -202822.9433 2947.7660 110.7624 0.0000 51979.9462 -108209.4099 298.7295 -160189.3561 -107852.2998 298.7961 -79.7781 -52.8552 766063.5416 -18.6054 -18.2805 PRESSURE: 164960 -66.64 -40.5128 138.195 -79.6673 -127.269 55.5843 139.757 41.6375 232.074 GPRESSURE: 164960 -152.074 -2.35539 202.828 -156.436 -16.9461 -44.8935 -9.99919 67.4075 288.105 PRESSAVG: 164960 -160.096 82.876 -57.6567 55.8735 112.74 20.0729 -36.2395 17.0576 -29.8157 GPRESSAVG: 164960 -158.204 92.9545 -59.927 53.7569 110.99 18.6453 -33.8206 11.2662 -30.0305 TIMING: 164960 CPU: 520.143, 0.00309388/step Wall: 520.143, 0.00309388/step, 0.287937 hours remaining, 236.566406 MB of memory in use. ENERGY: 164960 4050.9150 20427.7917 14756.6676 247.9917 -203540.7488 3482.2891 114.8434 0.0000 52368.3612 -108091.8893 300.9617 -160460.2504 -107718.6221 299.4031 12.7215 39.6947 765654.7936 -25.7241 -25.7482 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: 165000 -204.98 165.767 94.5826 141.93 -67.8834 -22.7087 25.1003 -39.8926 300.688 GPRESSURE: 165000 -107.342 132.462 105.262 107.097 -67.6827 -19.8483 131.773 111.116 287 PRESSAVG: 165000 -34.3481 59.4093 31.3042 29.42 75.043 38.6401 -4.20048 16.6055 121.952 GPRESSAVG: 165000 -37.3427 61.9814 39.5663 24.7494 82.6785 37.3873 -10.6364 22.5934 118.246 TIMING: 165000 CPU: 520.326, 0.00456163/step Wall: 520.326, 0.00456163/step, 0.424485 hours remaining, 236.566406 MB of memory in use. ENERGY: 165000 3874.1078 20530.0625 14819.1447 259.1075 -203051.3856 3156.3486 128.3516 0.0000 52123.8680 -108160.3949 299.5566 -160284.2629 -107789.9979 299.6436 9.2747 37.3252 767141.3923 54.2157 54.5272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 PRESSURE: 165040 167.469 -135.435 131.902 -137.285 -168.45 155.623 96.5241 172.069 502.127 GPRESSURE: 165040 237.515 -7.55262 116.992 -148.06 -96.4456 88.714 73.0626 52.6894 448.431 PRESSAVG: 165040 -52.7864 69.9264 98.26 58.7616 101.188 18.3467 40.8854 11.1816 24.5141 GPRESSAVG: 165040 -45.3756 66.8573 93.1453 60.1379 91.5343 22.7309 40.0796 3.82856 27.0245 TIMING: 165040 CPU: 520.452, 0.00314832/step Wall: 520.452, 0.00314833/step, 0.292934 hours remaining, 236.769531 MB of memory in use. ENERGY: 165040 4005.5204 20465.8535 14809.3959 259.1496 -203210.0196 3331.4462 123.6695 0.0000 52149.3754 -108065.6093 299.7032 -160214.9847 -107695.8345 299.5627 167.0489 196.5002 767250.1300 24.3053 24.3944 PRESSURE: 165080 -132.114 152.933 -163.659 170.616 -443.431 -81.7633 -115.432 -54.7726 48.7274 GPRESSURE: 165080 -73.0766 113.498 -162.444 103.306 -422.406 -78.6345 -97.859 57.1137 55.7344 PRESSAVG: 165080 79.7228 -68.1173 49.1649 -69.7137 -101.563 -87.3241 61.3669 -56.1819 -38.3253 GPRESSAVG: 165080 68.9205 -61.259 45.7214 -71.8655 -96.366 -90.7461 67.5501 -41.4419 -31.981 TIMING: 165080 CPU: 520.573, 0.00304222/step Wall: 520.573, 0.00304222/step, 0.283028 hours remaining, 236.769531 MB of memory in use. ENERGY: 165080 3975.5424 20443.1918 14729.6445 245.1160 -202513.8437 2716.7797 109.1319 0.0000 52157.3887 -108137.0487 299.7492 -160294.4374 -107773.3607 299.1056 -175.6059 -146.5826 768405.9084 -20.0552 -19.8088 PRESSURE: 165120 325.862 -149.945 78.0245 -131.062 90.9267 16.4393 149.374 84.5327 62.9426 GPRESSURE: 165120 355.704 -177.483 130.947 -50.9284 -1.01971 25.9908 -28.5308 77.5508 198.139 PRESSAVG: 165120 -20.4917 -41.9257 -83.9344 -17.0987 35.8524 -46.5699 -24.9517 1.18983 0.885979 GPRESSAVG: 165120 -12.661 -50.7113 -73.9397 -10.7407 30.0281 -51.5427 -34.4934 -2.80106 -2.8386 TIMING: 165120 CPU: 520.696, 0.00307665/step Wall: 520.696, 0.00307665/step, 0.286197 hours remaining, 236.769531 MB of memory in use. ENERGY: 165120 4093.7307 20489.2316 14870.1932 246.6884 -202949.7709 3041.3913 115.3972 0.0000 51975.4612 -108117.6773 298.7037 -160093.1385 -107764.6377 298.6355 159.9105 184.2744 766512.9329 5.4155 4.8428 PRESSURE: 165160 -73.4325 71.4042 -172.652 116.776 -210.003 122.976 -155.418 183.293 4.3202 GPRESSURE: 165160 -92.6243 64.4107 -108.146 81.4143 -114.301 65.1546 -174.6 30.1373 10.6707 PRESSAVG: 165160 29.8837 -31.1987 46.5252 2.23801 117.248 -46.968 102.339 45.078 6.17763 GPRESSAVG: 165160 24.9985 -21.814 35.5446 -1.46226 122.742 -35.0154 113.035 30.3876 6.86528 TIMING: 165160 CPU: 520.821, 0.00310679/step Wall: 520.821, 0.00310679/step, 0.288966 hours remaining, 236.769531 MB of memory in use. ENERGY: 165160 4039.9103 20709.8048 14787.0379 266.5658 -203044.2377 3080.1301 132.5994 0.0000 52018.8402 -108009.3492 298.9530 -160028.1894 -107641.8690 299.2919 -93.0384 -65.4180 766582.6470 51.1032 51.5352 PRESSURE: 165200 -8.51706 67.3574 106.078 133.305 -61.5532 154.766 80.3516 200.094 19.5075 GPRESSURE: 165200 95.2059 -13.1239 174.213 112.22 -83.7531 126.38 106.764 119.281 28.1116 PRESSAVG: 165200 -16.9992 54.3397 106.674 116.537 7.6208 107.895 91.6245 142.652 1.65579 GPRESSAVG: 165200 -19.718 38.9928 112.988 111.449 1.27038 94.1897 87.6668 155.32 9.63011 TIMING: 165200 CPU: 520.944, 0.00307246/step Wall: 520.944, 0.00307246/step, 0.285739 hours remaining, 236.769531 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: 165200 4056.5589 20617.8766 14810.9119 231.1991 -203096.9939 3264.0311 128.7562 0.0000 51980.9487 -108006.7114 298.7352 -159987.6601 -107660.0467 299.6941 -16.8542 13.1881 766232.7960 -2.5742 -2.9392 PRESSURE: 165240 252.701 259.505 33.2992 266.102 -299.055 48.9499 7.48198 86.6611 102.567 GPRESSURE: 165240 306.595 286.81 -0.07149 228.891 -221.059 27.6815 2.42936 124.913 51.6063 PRESSAVG: 165240 -7.15365 13.6689 -4.80909 47.2382 -2.04115 137.075 -37.5682 188.957 32.4402 GPRESSAVG: 165240 1.58182 17.1144 -12.3591 56.3073 -2.51077 143.232 -35.3129 194.238 24.4845 TIMING: 165240 CPU: 521.068, 0.00311309/step Wall: 521.068, 0.00311309/step, 0.289482 hours remaining, 236.769531 MB of memory in use. ENERGY: 165240 4033.4734 20633.5207 14734.3770 219.9607 -203230.9627 3211.6687 119.6330 0.0000 52362.4262 -107915.9029 300.9276 -160278.3292 -107553.0666 299.9309 18.7376 45.7142 765070.0191 7.7485 7.8519 PRESSURE: 165280 334.192 52.8616 97.2993 15.9293 73.9182 77.2073 88.4015 100.065 164.548 GPRESSURE: 165280 246.641 -119.906 79.997 27.2828 166.237 84.7877 87.3741 74.6793 241.885 PRESSAVG: 165280 -15.8752 21.901 77.4915 7.5878 -10.5169 108.432 59.692 131.082 79.8651 GPRESSAVG: 165280 -19.0807 18.4142 77.9339 0.314792 -2.76611 110.098 68.2854 128.206 75.7412 TIMING: 165280 CPU: 521.191, 0.00306416/step Wall: 521.191, 0.00306416/step, 0.284898 hours remaining, 236.769531 MB of memory in use. ENERGY: 165280 4010.0842 20479.4506 14802.7568 257.5641 -203281.5540 3343.1878 116.3567 0.0000 52296.0251 -107976.1287 300.5460 -160272.1538 -107614.5380 299.7498 190.8859 218.2545 765608.1701 17.8243 17.9648 PRESSURE: 165320 -19.8884 -88.7921 218.2 -193.347 59.9936 -5.3809 238.223 10.3378 123.513 GPRESSURE: 165320 124.306 -26.0491 263.057 -108.246 57.916 28.5572 195.518 56.3106 72.6352 PRESSAVG: 165320 58.3744 78.1096 66.4765 0.715108 19.6653 55.8991 77.8583 80.3746 -79.4999 GPRESSAVG: 165320 52.1237 83.3921 74.4856 10.7804 18.2273 52.4147 61.9094 85.4902 -71.7442 TIMING: 165320 CPU: 521.315, 0.00309513/step Wall: 521.315, 0.00309513/step, 0.287744 hours remaining, 236.769531 MB of memory in use. ENERGY: 165320 3990.7615 20575.1078 14770.2397 258.9074 -203201.3407 3342.2875 112.5322 0.0000 52289.8971 -107861.6075 300.5108 -160151.5047 -107499.0820 299.9078 54.5394 84.9525 766742.5742 -0.4868 -0.4644 PRESSURE: 165360 -75.1135 62.8109 -87.9972 -31.9522 234.93 -120.947 -27.0207 -84.1793 -130.427 GPRESSURE: 165360 33.8631 17.859 -101.96 -69.2006 264.59 -161.191 -11.0269 -117.87 -190.332 PRESSAVG: 165360 -30.1407 26.4244 -87.3091 -74.5741 115.417 46.2022 -43.6201 67.0593 37.7594 GPRESSAVG: 165360 -22.6061 32.9107 -87.5139 -75.7542 117.119 47.8838 -34.392 52.7775 30.2835 TIMING: 165360 CPU: 521.439, 0.00310951/step Wall: 521.439, 0.00310951/step, 0.289047 hours remaining, 236.769531 MB of memory in use. ENERGY: 165360 3888.0210 20632.3950 14760.6440 243.2416 -203125.0572 3177.1893 112.7964 0.0000 52428.7063 -107882.0636 301.3085 -160310.7699 -107510.8122 300.6937 9.7966 36.0404 765909.4552 41.0120 41.5987 PRESSURE: 165400 -124.48 -325.819 235.559 -379.403 161.488 18.3413 252.56 46.0906 -706.183 GPRESSURE: 165400 -90.6531 -274.366 299.228 -226.059 179.008 63.7692 227.996 -39.0915 -668.451 PRESSAVG: 165400 -14.348 -91.2195 -32.8961 -171.925 67.876 -142.553 2.22013 -115.961 -9.16833 GPRESSAVG: 165400 -17.6838 -105.669 -30.7549 -171.115 65.2558 -144.449 -2.88626 -116.263 -2.29924 TIMING: 165400 CPU: 521.564, 0.00311567/step Wall: 521.564, 0.00311567/step, 0.289584 hours remaining, 236.769531 MB of memory in use. ENERGY: 165400 3972.9464 20660.3297 14793.0979 257.7761 -203072.2136 3052.5808 113.0570 0.0000 52288.9595 -107933.4662 300.5054 -160222.4258 -107563.5760 300.0272 -223.0584 -193.3652 767909.2598 14.7865 15.0909 PRESSURE: 165440 45.2261 16.6932 -92.2545 -42.3746 -233.492 -65.8482 -112.971 -69.8167 -57.5351 GPRESSURE: 165440 79.9386 -41.3537 -22.6673 -134.5 -231.964 -64.0751 -62.006 -137.989 -37.9758 PRESSAVG: 165440 -60.6536 -7.64218 34.1521 -54.7543 9.42919 32.1735 33.5575 38.456 -18.3874 GPRESSAVG: 165440 -53.4026 -4.73948 28.5087 -59.5214 6.8062 36.6431 42.4296 47.4439 -23.6197 TIMING: 165440 CPU: 521.687, 0.00308663/step Wall: 521.687, 0.00308663/step, 0.286851 hours remaining, 236.769531 MB of memory in use. ENERGY: 165440 3972.7111 20551.3586 14865.6996 247.7915 -202994.6243 3104.9827 115.6258 0.0000 52291.1602 -107845.2947 300.5180 -160136.4549 -107476.3616 300.0958 -81.9335 -63.3337 767144.5491 -23.2039 -23.4054 PRESSURE: 165480 274.036 203.377 49.6438 149.061 107.127 90.876 5.53809 71.9973 -216.971 GPRESSURE: 165480 341.469 235.924 46.4505 86.6947 132.882 85.0623 -1.17964 141.717 -223.806 PRESSAVG: 165480 47.1506 -14.2123 59.8786 -76.4897 -211.489 -70.355 25.4144 -95.6477 -55.3457 GPRESSAVG: 165480 39.9427 -8.5154 61.7234 -83.4447 -208.676 -79.8935 22.9763 -95.843 -50.0449 TIMING: 165480 CPU: 521.811, 0.00310725/step Wall: 521.811, 0.00310725/step, 0.288732 hours remaining, 236.769531 MB of memory in use. ENERGY: 165480 4007.0794 20615.9234 14848.5263 263.9597 -202963.7176 3098.8562 123.8454 0.0000 52123.8149 -107881.7124 299.5563 -160005.5273 -107519.2471 300.3583 54.7308 83.5151 766992.2286 -73.2281 -72.9260 PRESSURE: 165520 -33.2861 15.8408 -100.659 -22.522 225.186 -117.017 -106.25 -118.049 179.108 GPRESSURE: 165520 -82.3549 81.4914 -88.0433 -10.3268 258.721 -151.223 -69.8103 -15.7476 242.992 PRESSAVG: 165520 52.0489 -12.3316 128.737 -59.4482 34.5978 -59.3035 107.021 -77.6446 27.1643 GPRESSAVG: 165520 58.1261 -5.03526 125.695 -61.7119 34.9377 -57.1514 105.462 -71.3612 21.0552 TIMING: 165520 CPU: 521.935, 0.0030882/step Wall: 521.935, 0.0030882/step, 0.286928 hours remaining, 236.769531 MB of memory in use. ENERGY: 165520 3983.0605 20570.0668 14818.7030 256.9657 -203192.3135 3312.2650 123.8156 0.0000 52234.0854 -107893.3514 300.1900 -160127.4368 -107532.8731 300.6570 123.6690 139.7860 765869.4497 37.9370 38.0397 PRESSURE: 165560 -96.6589 -12.4551 -1.75607 -75.2913 -312.486 -61.2063 26.9986 -18.794 -109.154 GPRESSURE: 165560 -60.5264 -56.6916 58.6531 -44.7186 -282.928 -121.179 -45.3143 117.203 -86.8672 PRESSAVG: 165560 35.9298 47.0916 -86.0206 -4.71692 -69.9845 35.797 -73.3495 56.5205 25.641 GPRESSAVG: 165560 31.0161 37.4007 -83.9481 11.2892 -65.4853 39.723 -76.7516 57.617 26.3891 TIMING: 165560 CPU: 522.058, 0.00307998/step Wall: 522.058, 0.00307998/step, 0.28613 hours remaining, 236.769531 MB of memory in use. ENERGY: 165560 3948.2493 20633.9556 14791.1130 228.2347 -202786.1298 2914.8694 124.4396 0.0000 52141.0914 -108004.1767 299.6556 -160145.2681 -107640.4979 299.9079 -172.7663 -143.4406 768234.6725 -2.8046 -2.6934 PRESSURE: 165600 -131.222 -2.02074 221.521 -17.9348 -167.081 7.03934 215.834 141.788 -375.455 GPRESSURE: 165600 -108.906 124.104 263.093 -191.235 -122.45 -166.227 170.087 164.766 -361.377 PRESSAVG: 165600 -21.1525 30.2377 15.8543 -8.40586 -137.351 -18.1248 36.5465 77.9321 26.4522 GPRESSAVG: 165600 -18.0859 24.3362 23.2299 -15.2557 -140.062 -20.0034 33.2288 59.8903 24.989 TIMING: 165600 CPU: 522.181, 0.00308354/step Wall: 522.181, 0.00308354/step, 0.286427 hours remaining, 236.769531 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: 165600 3961.3565 20453.2105 14854.9791 247.3930 -202811.6280 2904.0241 125.1178 0.0000 52256.4516 -108009.0954 300.3185 -160265.5470 -107642.5385 299.2846 -224.5859 -197.5776 767541.2824 -44.0169 -44.3863 PRESSURE: 165640 -74.3994 -47.7906 -59.8808 -19.5617 -226.785 -121.22 -43.808 -94.478 -238.095 GPRESSURE: 165640 -110.032 76.7146 18.8396 0.592862 -201.853 -131.278 -89.5962 -21.0436 -141.448 PRESSAVG: 165640 44.5491 55.0319 -11.7968 63.4588 -43.5705 -107.721 -17.2258 -20.8157 22.7689 GPRESSAVG: 165640 39.3916 71.9757 -4.938 57.1478 -47.0889 -112.102 -19.1106 -8.81732 30.5398 TIMING: 165640 CPU: 522.306, 0.00310568/step Wall: 522.306, 0.00310568/step, 0.288449 hours remaining, 236.769531 MB of memory in use. ENERGY: 165640 3940.0960 20711.2138 14790.1126 269.9664 -202944.4177 2895.5195 119.2690 0.0000 52255.8538 -107962.3865 300.3151 -160218.2403 -107605.1394 299.2735 -179.7596 -151.1107 768513.0564 7.9158 7.6142 PRESSURE: 165680 167.778 -51.2799 -17.5939 -8.03845 -238.076 197.992 -31.058 159.299 31.0288 GPRESSURE: 165680 160.791 18.9998 -45.1747 -48.1737 -197.228 161.7 3.34993 12.6067 57.0146 PRESSAVG: 165680 21.0439 -4.93053 13.9028 33.4911 -51.1978 -31.3439 21.4084 -39.0561 59.2661 GPRESSAVG: 165680 22.4461 -8.74 -0.847424 38.9416 -43.8469 -30.0829 23.4088 -34.9365 51.3308 TIMING: 165680 CPU: 522.429, 0.00309403/step Wall: 522.429, 0.00309403/step, 0.287332 hours remaining, 236.769531 MB of memory in use. ENERGY: 165680 3947.7680 20583.0925 14772.9726 265.0145 -203180.2151 3216.3777 114.6733 0.0000 52302.0364 -107978.2801 300.5805 -160280.3165 -107607.2339 299.5721 -13.0897 6.8595 768056.6127 9.7041 9.9767 PRESSURE: 165720 -523.386 -62.7743 -1.52677 -53.721 -170.595 30.6623 -46.4827 -32.4118 -501.827 GPRESSURE: 165720 -511.086 -92.0293 89.3368 -6.10242 -144.066 -122.816 -39.7987 -17.2161 -465.695 PRESSAVG: 165720 -15.4211 -98.2563 -59.3885 -67.0268 66.5588 -5.02437 -104.505 -42.1066 14.3232 GPRESSAVG: 165720 -13.7655 -99.3989 -56.1046 -66.9127 61.088 0.825637 -82.9377 -50.5856 17.3803 TIMING: 165720 CPU: 522.554, 0.00310658/step Wall: 522.554, 0.00310658/step, 0.288463 hours remaining, 236.769531 MB of memory in use. ENERGY: 165720 3998.9186 20589.5767 14766.3408 231.5671 -202821.3047 2960.0524 119.2000 0.0000 52068.4299 -108087.2192 299.2380 -160155.6491 -107728.1293 300.3835 -398.6029 -373.6159 769130.5140 21.8203 21.5676 PRESSURE: 165760 -109.153 13.7673 -66.4653 4.56695 -156.995 -10.8352 -58.6471 -33.7843 -49.3688 GPRESSURE: 165760 -78.4398 26.6297 -68.6067 -78.71 -61.19 7.00799 -65.4017 117.854 -98.5568 PRESSAVG: 165760 -59.8021 -93.1918 -20.5395 -85.9584 -2.56383 4.23312 -44.5093 -57.3511 -59.8465 GPRESSAVG: 165760 -66.2341 -93.3424 -20.2038 -94.079 4.01959 -0.101035 -68.007 -48.1198 -58.3857 TIMING: 165760 CPU: 522.679, 0.00313004/step Wall: 522.679, 0.00313004/step, 0.290607 hours remaining, 236.769531 MB of memory in use. ENERGY: 165760 3942.5790 20437.9376 14862.7291 234.3217 -202773.9414 2977.2593 126.7923 0.0000 52141.7481 -108050.5743 299.6593 -160192.3223 -107683.8372 299.7289 -105.1725 -79.3955 768810.1213 -40.7374 -40.2000 PRESSURE: 165800 294.013 108.069 15.7363 64.3194 122.384 -87.6461 96.4097 -57.2032 143.704 GPRESSURE: 165800 310.557 118.554 53.0789 20.4852 183.905 -109.162 14.5133 -19.9328 152.885 PRESSAVG: 165800 88.3655 -53.2627 -23.3842 -82.5233 98.8809 -40.8576 28.1629 -30.118 -55.5088 GPRESSAVG: 165800 92.9278 -45.0156 -20.8734 -83.3172 92.4315 -35.5918 32.8091 -32.0054 -54.1053 TIMING: 165800 CPU: 522.803, 0.00309401/step Wall: 522.803, 0.00309401/step, 0.287227 hours remaining, 236.972656 MB of memory in use. ENERGY: 165800 4017.5737 20666.5862 14802.9283 262.0513 -202957.7462 2958.1157 113.8144 0.0000 52162.1187 -107974.5579 299.7764 -160136.6766 -107621.4858 299.6376 186.7006 215.7826 767452.7354 43.9125 43.7513 PRESSURE: 165840 -49.4651 -50.4342 218.368 -69.7252 324.607 -194.688 292.375 -91.6423 -426.694 GPRESSURE: 165840 27.0809 -85.5229 206.964 -144.157 376.697 -44.5264 158.351 -69.0376 -469.505 PRESSAVG: 165840 -42.031 -91.7132 -67.3743 -125.128 -45.1152 -38.2317 16.3896 21.4462 5.13751 GPRESSAVG: 165840 -36.4934 -101.817 -65.2185 -119.262 -47.3786 -44.1028 23.7996 19.773 1.63657 TIMING: 165840 CPU: 522.926, 0.00309478/step Wall: 522.926, 0.00309478/step, 0.287265 hours remaining, 236.972656 MB of memory in use. ENERGY: 165840 4030.6111 20497.7090 14820.9986 246.8743 -203028.0490 3206.0471 104.2726 0.0000 52173.1367 -107948.3995 299.8397 -160121.5363 -107582.7547 300.3492 -50.5173 -21.9092 767492.7601 -27.3362 -27.4118 PRESSURE: 165880 -126.901 118.732 -45.938 68.4269 -40.4717 281.813 -33.4753 310.419 -41.7004 GPRESSURE: 165880 -155.872 178.907 -16.0937 42.6072 -0.192389 188.543 -25.2941 194.705 20.5439 PRESSAVG: 165880 17.7512 40.576 121.458 6.69231 149.291 5.20625 168.24 73.7627 -35.2538 GPRESSAVG: 165880 14.7642 42.3596 114.043 7.00084 148.337 5.85283 160.892 73.7166 -31.8545 TIMING: 165880 CPU: 523.051, 0.00311311/step Wall: 523.051, 0.00311311/step, 0.288931 hours remaining, 236.972656 MB of memory in use. ENERGY: 165880 3984.8162 20590.8694 14789.0345 242.8558 -202571.9001 2827.8271 115.9674 0.0000 52108.3405 -107912.1891 299.4673 -160020.5297 -107545.1057 300.3224 -69.6911 -45.1734 768238.3860 43.9294 43.7490 PRESSURE: 165920 198.808 74.9325 -159.162 59.2827 129.555 5.35407 -171.853 52.741 57.267 GPRESSURE: 165920 222.249 61.7048 -149.984 44.1349 202.892 50.3724 -14.4885 44.9054 39.6849 PRESSAVG: 165920 -26.0125 118.476 -9.39409 89.482 -63.2086 -63.7756 -23.2152 -24.2841 30.2561 GPRESSAVG: 165920 -31.012 122.351 -8.54744 91.2525 -53.5489 -56.0221 -24.7695 -34.6313 25.1251 TIMING: 165920 CPU: 523.174, 0.00308515/step Wall: 523.174, 0.00308515/step, 0.286302 hours remaining, 236.972656 MB of memory in use. ENERGY: 165920 3990.3396 20571.9217 14733.4448 259.3220 -203198.1255 3329.3595 124.1927 0.0000 52297.0014 -107892.5437 300.5516 -160189.5452 -107529.7175 299.0222 128.5432 154.9418 766505.9736 -19.6550 -19.8119 PRESSURE: 165960 135.885 -56.2291 56.3534 -33.7429 -105.804 17.0003 36.6797 69.1362 325.141 GPRESSURE: 165960 245.91 -50.9181 104.456 -60.6422 -128.54 -17.8391 -25.3183 48.8363 322.204 PRESSAVG: 165960 87.2634 46.8795 46.5804 50.8671 94.3381 9.24494 34.4739 53.7421 38.1897 GPRESSAVG: 165960 94.0711 41.774 49.3419 44.5824 83.2052 8.87703 37.9646 68.0436 42.8746 TIMING: 165960 CPU: 523.299, 0.00311263/step Wall: 523.299, 0.00311263/step, 0.288817 hours remaining, 236.972656 MB of memory in use. ENERGY: 165960 3943.4352 20498.6480 14844.0464 257.1255 -203512.4542 3608.0648 124.6722 0.0000 52302.5530 -107933.9090 300.5835 -160236.4620 -107576.8807 300.2447 118.4072 146.5248 766345.0672 73.2637 73.3836 PRESSURE: 166000 200.436 81.9609 -81.5492 102.518 134.605 -151.154 -81.592 -125.091 185.225 GPRESSURE: 166000 270.896 84.2546 -125.946 -12.1126 219.139 -79.4622 14.5663 -43.5421 107.854 PRESSAVG: 166000 131.863 -46.5417 3.73516 -23.5212 -51.5293 7.02781 -6.40203 50.5997 -8.51973 GPRESSAVG: 166000 129.13 -35.3841 3.03051 -18.3162 -45.0129 -0.193476 -2.72602 53.8784 -13.0728 TIMING: 166000 CPU: 523.425, 0.00314868/step Wall: 523.425, 0.00314868/step, 0.292127 hours remaining, 236.972656 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: 166000 3957.5612 20445.8446 14775.3478 225.4585 -203315.7329 3443.9544 115.9914 0.0000 52353.2759 -107998.2990 300.8750 -160351.5749 -107645.9771 300.1925 173.4219 199.2963 766191.1042 23.9380 23.6814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 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: 166040 71.9466 26.7065 -12.5292 72.5857 293.052 39.2768 -29.3207 101.851 -40.3973 GPRESSURE: 166040 52.3367 75.7661 34.1361 65.8618 246.068 50.4308 -79.8304 109.18 102.314 PRESSAVG: 166040 -26.7527 82.6621 -89.9669 111.272 9.38294 -87.4827 -92.4132 -43.9007 14.2894 GPRESSAVG: 166040 -19.9622 71.6945 -92.9682 105.958 1.90483 -87.4825 -98.2302 -49.7812 14.5738 TIMING: 166040 CPU: 523.607, 0.00455875/step Wall: 523.607, 0.00455875/step, 0.4229 hours remaining, 236.972656 MB of memory in use. ENERGY: 166040 3940.8326 20612.0279 14729.4283 236.3295 -202744.5860 3032.9090 122.8706 0.0000 52158.7927 -107911.3953 299.7573 -160070.1881 -107555.9541 300.1163 108.2003 133.5730 767156.8705 -1.0268 -1.1612 PRESSURE: 166080 -86.6287 -135.258 72.7649 -112.955 -33.8167 357.386 37.585 373.998 78.6126 GPRESSURE: 166080 39.3182 -168.91 79.3663 -43.9727 -77.249 279.757 -32.3471 367.54 84.4872 PRESSAVG: 166080 25.4667 11.3677 -88.2118 50.9093 76.726 -40.3037 -111.593 5.37449 -60.9347 GPRESSAVG: 166080 22.9756 17.1155 -88.0216 55.9724 77.9028 -32.9946 -108.482 -0.818808 -57.3384 TIMING: 166080 CPU: 523.73, 0.00308264/step Wall: 523.73, 0.00308264/step, 0.285932 hours remaining, 236.972656 MB of memory in use. ENERGY: 166080 4016.3696 20702.6493 14755.5621 232.8969 -202941.3581 3075.7126 130.2416 0.0000 52077.6645 -107950.2614 299.2911 -160027.9259 -107591.8247 299.8234 -13.9443 15.5188 766065.8984 13.7527 14.5133 PRESSURE: 166120 58.9642 22.3986 -100.885 30.0822 182.583 -131.538 -110.668 -182.391 252.295 GPRESSURE: 166120 43.6624 -22.2066 -160.414 -16.4132 212.926 -14.2563 -16.4845 -201.746 331.421 PRESSAVG: 166120 -51.5751 -36.4898 11.2084 -20.1181 159.427 9.39672 -32.1359 -15.5677 15.9836 GPRESSAVG: 166120 -57.1442 -40.8441 13.1823 -21.6041 167.066 7.00154 -32.1193 -15.6546 13.0947 TIMING: 166120 CPU: 523.855, 0.00310975/step Wall: 523.855, 0.00310975/step, 0.288412 hours remaining, 236.972656 MB of memory in use. ENERGY: 166120 3924.8469 20478.2292 14772.0629 274.3038 -203216.7736 3360.3418 125.5441 0.0000 52345.1082 -107936.3366 300.8281 -160281.4448 -107576.2661 299.8032 164.6142 196.0031 765222.9717 41.2786 41.0055 PRESSURE: 166160 101.469 63.9577 24.5928 70.7083 69.7124 -61.9815 4.05788 -131.753 -126.265 GPRESSURE: 166160 135.195 156.407 40.5105 96.5196 219.564 -25.7524 -28.7174 -55.1855 -216.886 PRESSAVG: 166160 -38.6065 -46.3641 56.5429 -34.9417 -4.91174 -41.9019 53.1759 -105.968 -19.9149 GPRESSAVG: 166160 -34.9193 -42.4118 56.3441 -30.2051 -7.79423 -44.9372 55.1363 -103.246 -20.5682 TIMING: 166160 CPU: 523.979, 0.00311316/step Wall: 523.979, 0.00311316/step, 0.288694 hours remaining, 236.972656 MB of memory in use. ENERGY: 166160 4031.7500 20625.9424 14762.6678 268.5721 -203049.0954 3175.3361 128.6912 0.0000 52035.9130 -108020.2228 299.0511 -160056.1358 -107663.2732 299.3749 14.9719 45.9575 765249.3221 -21.1444 -21.0939 PRESSURE: 166200 447.906 -92.8808 62.9316 -82.4559 119.561 -125.882 23.605 -118.371 68.9025 GPRESSURE: 166200 458.982 -112.885 62.8993 -239.81 151.577 -69.494 -9.18515 -124.661 89.5613 PRESSAVG: 166200 183.221 63.3802 120.841 73.6851 4.38986 -15.7698 85.0837 -49.3374 -34.1526 GPRESSAVG: 166200 180.439 58.7578 123.875 59.3878 2.35734 -20.0297 82.3578 -42.4894 -31.9115 TIMING: 166200 CPU: 524.103, 0.00309586/step Wall: 524.103, 0.00309586/step, 0.287055 hours remaining, 236.972656 MB of memory in use. ENERGY: 166200 4034.9096 20577.4588 14707.6098 238.4752 -203299.9991 3538.2185 130.2367 0.0000 52164.1201 -107908.9705 299.7879 -160073.0906 -107544.0670 299.4759 212.1231 233.3735 764389.3612 51.1526 50.2951 PRESSURE: 166240 -56.9486 -144.633 -72.262 -146.17 -173.761 39.5864 -43.0966 68.5284 -405.364 GPRESSURE: 166240 -64.1499 -102.474 -128.731 -44.3417 -57.518 182.935 -168.667 29.6925 -426.878 PRESSAVG: 166240 75.9253 -22.543 -7.88454 -21.5346 -45.0002 37.7718 -16.1653 54.358 0.845218 GPRESSAVG: 166240 79.7935 -23.5393 -4.0129 -1.7621 -48.3575 49.0674 -13.0201 37.4979 3.10908 TIMING: 166240 CPU: 524.227, 0.00309041/step Wall: 524.227, 0.00309041/step, 0.286515 hours remaining, 236.972656 MB of memory in use. ENERGY: 166240 4066.5123 20519.4342 14807.9751 265.6525 -202821.6833 2846.2961 131.7857 0.0000 52229.4857 -107954.5417 300.1636 -160184.0274 -107600.9248 299.8805 -212.0245 -182.8486 765740.4445 10.5901 11.5150 PRESSURE: 166280 -172.369 203.344 -79.656 198.077 35.1468 -318.873 -24.6688 -304.27 18.3821 GPRESSURE: 166280 -112.616 163.71 -43.121 48.8252 119.895 -230.663 18.4809 -337.12 -45.5493 PRESSAVG: 166280 -68.9067 61.2503 -30.2886 54.5679 69.4924 -31.0757 17.0632 -15.6166 -35.2117 GPRESSAVG: 166280 -74.0216 54.7892 -25.1608 51.3822 74.7208 -37.4147 13.1758 -7.7073 -37.382 TIMING: 166280 CPU: 524.351, 0.00311353/step Wall: 524.351, 0.00311354/step, 0.288625 hours remaining, 236.972656 MB of memory in use. ENERGY: 166280 4006.9368 20629.2066 14847.2671 239.3781 -202813.4426 2951.2592 122.2804 0.0000 51931.9966 -108085.1181 298.4539 -160017.1146 -107718.1736 299.2088 -39.6134 -12.7569 764877.5994 -11.5420 -12.2276 PRESSURE: 166320 149.227 -225.861 -126.298 -189.214 123.139 -6.49589 -136.774 47.8161 45.9363 GPRESSURE: 166320 173.268 -209.338 -62.9078 -18.8637 171.23 -86.2317 -148.169 39.252 63.8207 PRESSAVG: 166320 -13.1075 46.9968 -1.31644 65.7871 -19.1183 -90.6164 12.2632 -60.4649 -21.5545 GPRESSAVG: 166320 -9.30371 48.2483 -10.9941 68.3828 -21.9005 -84.159 8.46281 -58.0357 -22.3324 TIMING: 166320 CPU: 524.475, 0.00309874/step Wall: 524.475, 0.00309874/step, 0.287219 hours remaining, 236.972656 MB of memory in use. ENERGY: 166320 3975.7916 20597.4379 14835.7198 264.9250 -202720.0727 2710.5713 119.6499 0.0000 52219.8547 -107996.1226 300.1082 -160215.9773 -107625.7181 299.8111 106.1005 136.1061 765082.7292 -17.9268 -17.8455 PRESSURE: 166360 95.4821 34.7769 92.3511 46.8496 -252.893 -135.499 96.4386 -39.3159 -487.112 GPRESSURE: 166360 20.0031 -139.492 102.897 6.24257 -202.684 -65.968 -22.8145 -19.9946 -379.526 PRESSAVG: 166360 40.8645 -55.1146 -47.1801 -28.0868 90.1692 -101.535 -39.18 -19.6607 -13.0911 GPRESSAVG: 166360 35.9673 -48.8002 -50.2168 -36.1788 92.5338 -107.079 -37.7072 -24.2318 -11.2767 TIMING: 166360 CPU: 524.6, 0.00310845/step Wall: 524.6, 0.00310845/step, 0.288084 hours remaining, 236.972656 MB of memory in use. ENERGY: 166360 4001.6825 20673.5080 14809.6960 253.3788 -202514.2754 2680.9562 119.1547 0.0000 51994.6460 -107981.2531 298.8139 -159975.8991 -107624.1969 299.9454 -214.8409 -187.4023 766038.8817 39.3142 39.0748 PRESSURE: 166400 -162.278 -186.758 239.1 -138.705 0.912427 -16.3542 188.062 67.6206 97.4252 GPRESSURE: 166400 -125.552 -117.189 245.734 -200.98 13.3231 69.2502 222.19 60.0479 122.346 PRESSAVG: 166400 39.183 -46.8859 91.3191 -14.3812 -4.99177 -2.28129 56.9044 84.1249 59.1755 GPRESSAVG: 166400 40.8612 -56.4577 91.3329 -7.59385 -9.10471 2.45603 56.5768 83.2337 63.3431 TIMING: 166400 CPU: 524.723, 0.0030806/step Wall: 524.723, 0.0030806/step, 0.285469 hours remaining, 236.972656 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: 166400 4014.4411 20783.0270 14744.7604 258.3910 -203118.3904 2891.9789 119.0122 0.0000 52219.9142 -108086.8657 300.1086 -160306.7799 -107724.4520 299.7525 -21.3135 3.3725 764428.5592 31.1222 31.6999 PRESSURE: 166440 -154.334 -23.2509 30.4055 -18.4136 -307.774 -110.3 -49.9133 -100.115 -108.355 GPRESSURE: 166440 -89.5498 -56.5397 -18.8874 -146.384 -329.311 -150.677 16.3622 -155.918 -79.8818 PRESSAVG: 166440 45.1273 -164.743 169.106 -134.399 24.3875 -114.015 103.715 -55.7787 -9.14923 GPRESSAVG: 166440 50.4837 -154.577 172.964 -150.44 26.7518 -123.415 117.289 -47.8014 -18.5247 TIMING: 166440 CPU: 524.847, 0.00311486/step Wall: 524.847, 0.00311486/step, 0.288609 hours remaining, 236.972656 MB of memory in use. ENERGY: 166440 4009.4606 20654.7755 14798.0945 237.7043 -203022.2894 2985.1552 130.0923 0.0000 52121.6503 -108085.3568 299.5438 -160207.0071 -107723.4671 300.5862 -190.1547 -166.2476 766024.7922 20.1219 19.5703 PRESSURE: 166480 76.2833 -123.212 193.969 -153.316 -256.084 130.611 74.8426 72.3305 -238.576 GPRESSURE: 166480 39.5357 -58.7859 278.09 -52.3261 -72.5853 237.332 -24.3531 47.6627 -290.819 PRESSAVG: 166480 31.3239 55.502 115.746 38.8688 -59.0544 100.809 17.7805 70.3887 14.3479 GPRESSAVG: 166480 27.5198 61.9644 119.439 51.2268 -56.9659 108.765 1.2015 60.4853 17.3376 TIMING: 166480 CPU: 524.972, 0.00311487/step Wall: 524.972, 0.00311487/step, 0.288575 hours remaining, 236.972656 MB of memory in use. ENERGY: 166480 4038.0547 20494.5939 14787.5713 254.0045 -202897.6731 2989.4718 119.8935 0.0000 52030.1702 -108183.9133 299.0181 -160214.0834 -107824.9254 300.0480 -139.4587 -107.9560 766652.0400 -4.4609 -4.0362 PRESSURE: 166520 105.165 61.3345 193.968 36.6166 162.207 142.938 203.22 37.4754 -101.309 GPRESSURE: 166520 143.063 62.6663 196.137 43.5519 65.7246 164.714 259.234 -2.89711 22.6496 PRESSAVG: 166520 -71.8062 83.5546 57.693 54.2994 52.3001 63.541 -7.91435 -14.7947 -43.6715 GPRESSAVG: 166520 -65.3202 79.5314 46.8201 53.7002 43.1392 62.7586 -0.44615 -8.44939 -42.7585 TIMING: 166520 CPU: 525.096, 0.00309649/step Wall: 525.096, 0.00309649/step, 0.286838 hours remaining, 236.972656 MB of memory in use. ENERGY: 166520 3976.8385 20634.0452 14790.4060 234.3764 -203108.1015 3102.2211 117.1624 0.0000 51992.0310 -108261.0209 298.7989 -160253.0519 -107903.5760 299.8433 55.3543 77.1457 766326.0545 -21.0592 -21.6465 PRESSURE: 166560 -279.147 11.0703 155.343 12.1237 -130.569 141.875 217.053 57.7822 -117.669 GPRESSURE: 166560 -297.562 -18.4952 185.801 32.0125 -19.5969 47.395 130.837 64.0957 -125.436 PRESSAVG: 166560 -121.379 58.3181 61.331 46.4234 129.489 124.941 108.85 12.674 65.6265 GPRESSAVG: 166560 -124.617 55.479 67.9963 45.6458 134.263 121.589 95.1057 2.94756 63.398 TIMING: 166560 CPU: 525.22, 0.00309284/step Wall: 525.22, 0.00309283/step, 0.286465 hours remaining, 236.972656 MB of memory in use. ENERGY: 166560 3945.2298 20636.5223 14838.5661 260.9302 -202801.2118 2938.9857 115.1184 0.0000 51815.0587 -108250.8006 297.7819 -160065.8593 -107890.9039 299.1436 -175.7951 -147.5315 767369.3039 24.5787 24.3481 PRESSURE: 166600 -390.195 -168.448 -75.3636 -152.364 169.839 177.183 -46.7567 182.974 56.2708 GPRESSURE: 166600 -276.079 -122.262 -9.68958 -181.662 219.978 186.866 -225.821 305.693 -34.292 PRESSAVG: 166600 -103.042 34.1145 -78.8799 41.5027 109.03 147.728 -47.7662 99.2679 -80.067 GPRESSAVG: 166600 -106.77 30.1988 -78.5082 38.2218 111.273 154.397 -34.3051 105.053 -79.2219 TIMING: 166600 CPU: 525.344, 0.00310622/step Wall: 525.344, 0.00310622/step, 0.287671 hours remaining, 236.972656 MB of memory in use. ENERGY: 166600 4006.9064 20486.2576 14737.2986 258.0891 -202726.4617 2771.9819 131.2986 0.0000 52021.3915 -108313.2382 298.9677 -160334.6297 -107947.6827 298.6148 -54.6951 -30.1310 767299.4577 -24.6928 -24.9063 PRESSURE: 166640 -504.054 -34.1482 -24.3291 -20.1677 -2.72714 77.3779 -7.99707 180.248 273.725 GPRESSURE: 166640 -476.653 -103.293 -61.6346 6.6175 67.6771 53.3344 94.7154 165.607 273.352 PRESSAVG: 166640 -108.808 -133.675 -29.5069 -118.581 135.938 13.7799 1.07344 73.9962 16.8445 GPRESSAVG: 166640 -103.677 -135.739 -31.3974 -104.708 128.255 11.8823 0.195862 74.6136 20.424 TIMING: 166640 CPU: 525.468, 0.00309805/step Wall: 525.468, 0.00309805/step, 0.28688 hours remaining, 236.972656 MB of memory in use. ENERGY: 166640 4021.0078 20523.2732 14771.7611 239.4263 -202576.8283 2890.5866 135.2583 0.0000 51760.3006 -108235.2145 297.4672 -159995.5151 -107877.7295 298.7489 -77.6852 -45.2080 768359.6327 14.6582 15.0006 PRESSURE: 166680 -345.038 -114.247 57.9203 -119.719 -43.8518 35.1201 36.9842 199.04 9.0329 GPRESSURE: 166680 -260.304 -136.851 96.768 -111.055 -68.1672 -9.42115 48.8607 190.48 18.4819 PRESSAVG: 166680 -94.8499 -53.6195 -141.125 -44.1077 116.705 -117.758 -140.482 17.9307 42.1089 GPRESSAVG: 166680 -105.306 -48.4966 -140.886 -58.789 127.96 -117.789 -138.506 22.3429 40.6715 TIMING: 166680 CPU: 525.592, 0.00310721/step Wall: 525.592, 0.00310721/step, 0.287693 hours remaining, 236.972656 MB of memory in use. ENERGY: 166680 4036.9093 20481.1168 14797.0932 244.8877 -202833.1925 2821.7253 123.8648 0.0000 52166.3100 -108161.2853 299.8005 -160327.5953 -107810.5883 299.3737 -126.6191 -103.3297 767579.2354 21.3212 21.1085 PRESSURE: 166720 374.454 313.328 187.883 305.034 91.2527 -156.431 91.0541 -25.3638 107.28 GPRESSURE: 166720 477.42 337.239 231.791 311.92 73.9314 -186.468 53.4754 -203.155 92.4938 PRESSAVG: 166720 11.2023 163.493 -6.92566 158.379 -23.9122 -21.681 -65.0328 130.706 -0.315747 GPRESSAVG: 166720 21.6138 162.308 -4.76533 171.11 -28.8338 -22.4032 -73.8097 131.927 -4.05487 TIMING: 166720 CPU: 525.716, 0.00309011/step Wall: 525.716, 0.00309011/step, 0.286075 hours remaining, 236.972656 MB of memory in use. ENERGY: 166720 3999.3252 20465.4318 14761.2341 259.9184 -203058.4112 3080.9236 117.2619 0.0000 52238.2376 -108136.0786 300.2139 -160374.3161 -107778.7566 299.7102 190.9954 214.6151 766923.6810 -4.3419 -3.7583 PRESSURE: 166760 -85.2974 170.258 234.489 154.871 -150.026 119.578 99.4639 157.346 -107.589 GPRESSURE: 166760 -135.172 166.589 207.257 110.727 -97.1474 161.956 59.735 82.4636 -42.3235 PRESSAVG: 166760 -29.3782 13.4325 119.339 -8.13055 8.14362 -15.8168 -2.06567 77.3115 -27.6879 GPRESSAVG: 166760 -36.0054 16.9603 110.724 -15.9343 10.5811 -22.8787 3.33955 83.1311 -23.215 TIMING: 166760 CPU: 525.839, 0.00308067/step Wall: 525.839, 0.00308068/step, 0.285168 hours remaining, 236.972656 MB of memory in use. ENERGY: 166760 4011.1654 20647.6557 14685.5259 244.7698 -202697.6135 2822.3743 120.5338 0.0000 51913.9768 -108251.6119 298.3503 -160165.5886 -107891.1659 299.5100 -114.3041 -91.5476 768411.3828 -16.3075 -16.2131 PRESSURE: 166800 -144.051 15.6315 441.74 10.9584 -168.803 -60.2214 330.074 -66.5005 37.424 GPRESSURE: 166800 -119.83 -109.498 492.481 199.154 -185.225 -87.3315 183.436 -79.319 126.212 PRESSAVG: 166800 -2.18323 74.115 161.152 65.6367 86.7868 -28.2059 17.4013 -13.0954 -1.88623 GPRESSAVG: 166800 5.67658 68.8887 160.065 68.1018 82.269 -27.4732 11.2645 -12.6945 -4.02101 TIMING: 166800 CPU: 525.963, 0.00309411/step Wall: 525.963, 0.00309411/step, 0.286377 hours remaining, 236.972656 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: 166800 3961.5645 20412.0837 14732.1422 240.2931 -203201.2637 3211.8315 115.6428 0.0000 52166.6847 -108361.0213 299.8027 -160527.7060 -107994.3344 299.0601 -91.8098 -59.6143 767724.0183 27.5725 27.9749 PRESSURE: 166840 -251.445 87.6357 178.502 122.675 -173.711 108.163 84.7035 89.288 78.7852 GPRESSURE: 166840 -207.492 -37.8698 160.528 172.712 -67.6705 58.9964 120.74 92.1355 10.9704 PRESSAVG: 166840 114.753 18.5956 99.369 39.46 95.3941 44.2396 4.75002 27.1281 38.0831 GPRESSAVG: 166840 115.472 19.6823 106.85 38.2846 101.821 54.0424 20.4823 21.157 31.0081 TIMING: 166840 CPU: 526.087, 0.00310141/step Wall: 526.087, 0.0031014/step, 0.287018 hours remaining, 236.972656 MB of memory in use. ENERGY: 166840 4000.8054 20462.6004 14770.9026 248.1093 -203146.5891 3124.1357 119.7483 0.0000 51998.9852 -108421.3022 298.8389 -160420.2874 -108063.6742 299.1653 -115.4571 -88.0640 767263.0040 82.7434 82.7670 PRESSURE: 166880 71.0401 -96.988 -165.939 -44.7431 -42.4314 -164.765 -260.439 -103.114 -231.828 GPRESSURE: 166880 186.002 -58.1352 -157.062 -13.8366 -49.5885 -160.188 -249.959 -48.5461 -272.653 PRESSAVG: 166880 53.597 -56.0994 183.102 -11.7309 -113.711 44.8321 88.3544 67.3812 -12.7362 GPRESSAVG: 166880 48.8672 -47.243 181.088 -24.3828 -116.115 38.7963 81.4443 62.0663 -6.89121 TIMING: 166880 CPU: 526.21, 0.00307713/step Wall: 526.21, 0.00307714/step, 0.284738 hours remaining, 236.972656 MB of memory in use. ENERGY: 166880 3981.1546 20591.4605 14780.2643 226.9317 -203224.9629 3094.0278 117.7061 0.0000 52018.6012 -108414.8165 298.9516 -160433.4178 -108054.1786 298.4332 -67.7399 -45.4130 766701.7874 -24.2832 -24.7129 PRESSURE: 166920 -178.395 -121.095 -69.3922 -93.3271 -421.142 -9.68489 -91.6386 105.484 -150.309 GPRESSURE: 166920 -157.976 -73.4149 -162.257 -33.9677 -325.597 -72.4149 -82.7126 153.03 -179.633 PRESSAVG: 166920 88.2357 -89.3927 55.4623 -44.7202 -13.961 -101.086 -0.499564 -12.0116 23.9334 GPRESSAVG: 166920 92.66 -89.0287 52.8709 -34.3937 -11.4737 -99.4204 -0.673116 -10.0419 17.6895 TIMING: 166920 CPU: 526.333, 0.00308548/step Wall: 526.333, 0.00308548/step, 0.285475 hours remaining, 236.972656 MB of memory in use. ENERGY: 166920 3978.3441 20481.5106 14778.7039 253.1909 -203170.4509 3173.4070 132.4058 0.0000 51969.1014 -108403.7872 298.6671 -160372.8886 -108045.4862 298.5380 -249.9488 -221.0688 767943.7565 32.7360 32.9586 PRESSURE: 166960 -86.8614 65.0988 38.5282 117.474 -159.756 -322.206 14.7736 -201.224 66.7154 GPRESSURE: 166960 -75.8686 73.1338 75.383 29.0049 -144.686 -339.197 -9.82869 -73.2235 126.873 PRESSAVG: 166960 50.3362 -61.9976 -11.5398 -22.0251 25.0738 -106.69 -24.4791 27.8704 -52.7226 GPRESSAVG: 166960 45.5193 -66.3575 -6.27093 -25.2707 23.3919 -110.155 -29.2267 31.9846 -45.7117 TIMING: 166960 CPU: 526.457, 0.00309548/step Wall: 526.457, 0.00309548/step, 0.286366 hours remaining, 236.972656 MB of memory in use. ENERGY: 166960 4029.1242 20649.1915 14812.8516 237.7823 -203326.8825 3195.1257 116.5550 0.0000 51938.3541 -108347.8981 298.4904 -160286.2522 -107984.7239 299.0972 -59.9672 -31.2271 767495.0391 7.5625 7.7332 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: 167000 -307.318 -189.155 72.8957 -147.567 -148.468 208.625 20.1415 209.792 119.329 GPRESSURE: 167000 -263.98 -160.529 116.736 -226.909 -101.513 176.987 102.007 8.91681 117.154 PRESSAVG: 167000 52.8638 -111.73 38.9788 -66.6905 -16.1593 -34.36 -9.33439 27.6971 -31.1945 GPRESSAVG: 167000 53.6087 -108.128 39.6188 -62.7283 -22.6829 -34.4389 -8.03387 21.1779 -27.5718 TIMING: 167000 CPU: 526.651, 0.00484434/step Wall: 526.651, 0.00484434/step, 0.448101 hours remaining, 236.972656 MB of memory in use. ENERGY: 167000 4036.4439 20505.7287 14835.2182 239.2166 -203252.6494 3049.7122 119.7663 0.0000 51952.0729 -108514.4907 298.5693 -160466.5636 -108151.9141 299.1930 -112.1526 -82.7798 766578.9327 1.8367 1.1180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 PRESSURE: 167040 -282.997 -241.967 -81.5645 -197.849 39.6951 67.2411 -105.321 -52.5235 153.364 GPRESSURE: 167040 -199.444 -301.048 -91.2412 -188.736 117.314 104.321 -141.923 24.7061 66.6731 PRESSAVG: 167040 -23.8901 -7.98231 48.9834 39.0991 -50.1361 143.688 4.23654 70.8651 -1.21304 GPRESSAVG: 167040 -24.5765 -14.0184 44.3511 25.2694 -45.5154 142.724 2.27178 70.1231 -3.51413 TIMING: 167040 CPU: 526.777, 0.00316455/step Wall: 526.777, 0.00316455/step, 0.292686 hours remaining, 236.972656 MB of memory in use. ENERGY: 167040 3952.4833 20482.5767 14820.7028 236.1579 -202953.1542 3027.5634 125.3933 0.0000 51811.5627 -108496.7142 297.7618 -160308.2769 -108139.6584 298.1284 -29.9792 -5.1524 767114.0461 -25.0798 -24.5353 PRESSURE: 167080 -84.569 52.2236 13.95 92.7482 -184.846 77.7461 30.1946 -41.2239 -419.852 GPRESSURE: 167080 -47.7019 -15.1562 96.1838 257.009 -135.469 -5.71752 193.127 -49.2941 -443.271 PRESSAVG: 167080 45.2511 -20.5903 32.9998 19.7336 24.5887 80.2401 34.6796 -42.4057 2.89147 GPRESSAVG: 167080 46.5942 -17.8596 39.1307 33.3528 24.844 79.8474 40.8913 -38.1347 0.0592194 TIMING: 167080 CPU: 526.902, 0.0031074/step Wall: 526.902, 0.00310741/step, 0.287366 hours remaining, 236.972656 MB of memory in use. ENERGY: 167080 3985.9154 20568.7414 14880.4296 230.1801 -203243.1638 3014.9840 112.8551 0.0000 51940.5649 -108509.4933 298.5031 -160450.0582 -108157.2034 298.5029 -229.7557 -208.8139 765941.4228 24.2437 23.8325 PRESSURE: 167120 -248.327 109.778 63.4297 144.61 -436.391 100.143 57.4505 99.2388 -109.664 GPRESSURE: 167120 -280.575 28.6207 41.0495 70.892 -397.805 83.3974 61.0647 -48.4418 -36.0029 PRESSAVG: 167120 -7.37756 -43.0933 -65.348 -9.8216 135.831 36.0786 -69.1201 -17.9179 -20.3516 GPRESSAVG: 167120 -14.7819 -51.8351 -62.5249 -9.61511 138.021 33.1732 -76.1342 -24.7417 -15.358 TIMING: 167120 CPU: 527.025, 0.00309121/step Wall: 527.025, 0.00309121/step, 0.285834 hours remaining, 236.972656 MB of memory in use. ENERGY: 167120 3941.3772 20438.0798 14879.2720 251.7872 -203068.7539 2857.1573 104.1420 0.0000 52169.0957 -108427.8427 299.8165 -160596.9384 -108050.7613 298.8008 -264.7939 -238.1279 765679.5758 36.0339 35.9605 PRESSURE: 167160 41.2939 -20.0143 -147.357 32.2251 -126.489 -226.166 -113.404 -141.013 19.8558 GPRESSURE: 167160 31.5999 44.1391 -67.1174 15.4035 -71.7446 -305.579 -185.049 -94.7116 59.2142 PRESSAVG: 167160 31.1302 -29.3658 -24.8962 17.2828 -39.3195 -32.6977 -3.5706 19.8645 -49.6842 GPRESSAVG: 167160 30.7062 -22.5898 -30.3786 16.5072 -45.6462 -31.6089 -7.90934 20.2107 -44.4177 TIMING: 167160 CPU: 527.15, 0.00312118/step Wall: 527.15, 0.00312118/step, 0.28857 hours remaining, 236.972656 MB of memory in use. ENERGY: 167160 3966.2651 20563.3129 14807.0276 228.5735 -203191.9324 3085.2927 111.1206 0.0000 51901.3889 -108528.9510 298.2780 -160430.3399 -108168.0577 298.5469 -21.7799 6.3565 766429.2070 -19.2911 -19.7859 PRESSURE: 167200 -166.687 -28.305 -59.4133 11.1851 33.4266 -30.9614 9.46979 63.4427 93.0905 GPRESSURE: 167200 -157.379 -63.6664 -104.097 -26.8101 45.5223 -16.6803 3.8361 -49.6794 149.739 PRESSAVG: 167200 22.3775 30.2392 -142.561 82.9358 -68.5591 -101.455 -86.7497 3.83424 -36.5609 GPRESSAVG: 167200 24.9954 34.6261 -138.202 74.2992 -61.1171 -98.5165 -77.0331 -2.12493 -46.2252 TIMING: 167200 CPU: 527.274, 0.00309853/step Wall: 527.274, 0.00309853/step, 0.286442 hours remaining, 236.972656 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: 167200 4035.3305 20423.5214 14802.6230 239.6020 -203345.6928 3117.6757 120.2062 0.0000 52004.5893 -108602.1447 298.8711 -160606.7340 -108238.5152 298.5501 -13.3901 12.6275 765458.9733 -27.5808 -27.4490 PRESSURE: 167240 -15.0927 29.628 57.1239 -11.0971 201.131 -170.378 104.086 -143.801 375.452 GPRESSURE: 167240 47.8677 146.616 41.6334 0.704521 142.753 -218.218 81.4149 2.94558 421.047 PRESSAVG: 167240 -66.269 -69.2567 -2.24784 -68.0372 99.2768 -115.65 44.6994 -61.0831 35.7452 GPRESSAVG: 167240 -65.1752 -67.5416 -12.1644 -59.3734 94.2632 -119.033 54.7833 -42.855 39.411 TIMING: 167240 CPU: 527.398, 0.00310233/step Wall: 527.398, 0.00310233/step, 0.286759 hours remaining, 236.972656 MB of memory in use. ENERGY: 167240 3946.7950 20582.3572 14766.1549 233.6724 -203426.7647 3251.2268 115.0369 0.0000 51865.6102 -108665.9113 298.0724 -160531.5215 -108313.4192 298.4057 187.1634 203.8890 764895.7087 22.9177 22.8330 PRESSURE: 167280 -102.602 -53.0067 -274.035 -141.834 182.539 243.971 -229.026 310.84 -293.597 GPRESSURE: 167280 -96.5748 9.6078 -378.68 -165.024 208.362 271.287 -234.57 212.028 -237.995 PRESSAVG: 167280 -16.697 93.317 -64.4613 25.0897 57.4173 -61.7798 -10.9704 4.4506 -42.0168 GPRESSAVG: 167280 -19.8788 85.8868 -55.2913 23.5064 64.5677 -55.6752 -19.9417 1.35194 -44.738 TIMING: 167280 CPU: 527.522, 0.00308236/step Wall: 527.522, 0.00308236/step, 0.284878 hours remaining, 236.972656 MB of memory in use. ENERGY: 167280 3956.7720 20513.8778 14763.8308 254.3187 -202955.1261 2939.7446 117.1464 0.0000 51720.9089 -108688.5271 297.2408 -160409.4359 -108330.1836 298.4570 -71.2202 -42.0695 765963.1132 -0.4322 -0.0164 PRESSURE: 167320 169.302 -23.9157 29.3642 -80.4472 115.718 -325.062 45.4206 -282.262 353.329 GPRESSURE: 167320 287.454 -45.6356 60.1027 -5.92988 94.1662 -301.142 154.231 -213.856 334.203 PRESSAVG: 167320 -89.8839 -1.67159 -75.3939 -77.3429 22.2888 26.3315 -54.4013 76.165 -25.7817 GPRESSAVG: 167320 -83.0163 -4.21094 -72.5959 -68.0676 19.6691 22.3294 -60.4344 71.1208 -28.5042 TIMING: 167320 CPU: 527.646, 0.00310887/step Wall: 527.646, 0.00310887/step, 0.287294 hours remaining, 236.972656 MB of memory in use. ENERGY: 167320 3932.2633 20508.6084 14807.5015 247.9726 -203407.5752 3288.2251 108.8668 0.0000 51868.8176 -108645.3198 298.0908 -160514.1374 -108300.0494 297.7495 212.7831 238.6078 764417.3864 -31.1256 -30.6171 PRESSURE: 167360 -395.874 46.1771 -142.602 -20.8411 -36.1539 216.997 -124.894 293.851 -414.562 GPRESSURE: 167360 -375.126 13.1051 -179.87 -49.6814 74.286 216.306 -73.5728 217.304 -452.817 PRESSAVG: 167360 -98.5812 49.1791 -136.259 -10.0872 124.735 15.7378 -125.71 72.0331 3.97209 GPRESSAVG: 167360 -105.331 54.8937 -145.453 -18.2043 129.853 16.669 -112.751 65.9334 5.71354 TIMING: 167360 CPU: 527.77, 0.00309347/step Wall: 527.77, 0.00309347/step, 0.285837 hours remaining, 236.972656 MB of memory in use. ENERGY: 167360 3940.6782 20457.3214 14788.9003 245.6798 -202850.5725 2907.6318 108.4803 0.0000 51671.4161 -108730.4647 296.9563 -160401.8808 -108376.1912 297.7957 -282.1966 -251.2190 766921.9479 10.0421 10.0783 PRESSURE: 167400 -404.08 126.574 12.2598 116.007 -31.0696 103.48 35.5526 157.306 57.9958 GPRESSURE: 167400 -292.156 103.4 -37.6086 70.9055 -117.784 162.541 27.4348 121.154 96.6616 PRESSAVG: 167400 -156.998 -5.60597 11.7044 -48.9446 105.251 31.4857 31.3678 97.5893 -7.51914 GPRESSAVG: 167400 -150.056 -9.90596 13.5498 -47.1889 95.5958 35.5566 21.7904 101.785 -5.51553 TIMING: 167400 CPU: 527.893, 0.0030904/step Wall: 527.893, 0.0030904/step, 0.285519 hours remaining, 236.972656 MB of memory in use. ENERGY: 167400 3936.8211 20372.3684 14783.0595 232.8556 -203165.9631 3041.0529 110.7171 0.0000 51925.3842 -108763.7043 298.4159 -160689.0885 -108405.2991 297.4180 -125.7178 -104.4261 766704.3885 -19.7552 -19.9919 PRESSURE: 167440 -255.728 77.958 -109.007 67.542 -97.2765 251.455 -134.704 307.328 -78.1255 GPRESSURE: 167440 -333.059 -16.6423 -71.6877 153.773 75.9576 180.49 -151.427 100.554 -112.056 PRESSAVG: 167440 -98.9508 -3.23992 57.12 -4.79398 31.6623 35.985 66.1473 94.9114 47.8995 GPRESSAVG: 167440 -97.0285 -4.50419 55.2312 -3.17542 34.0173 33.9771 73.303 97.9496 44.5677 TIMING: 167440 CPU: 528.017, 0.00309203/step Wall: 528.017, 0.00309202/step, 0.285634 hours remaining, 236.972656 MB of memory in use. ENERGY: 167440 3972.9903 20508.4664 14805.6182 232.4695 -203424.1728 3321.2263 122.7522 0.0000 51897.7884 -108562.8615 298.2573 -160460.6499 -108206.6780 297.5949 -143.7100 -123.0523 765869.8200 -6.4630 -6.1478 PRESSURE: 167480 -302.131 120.096 163.64 87.3344 -38.8372 -126.991 83.8373 -109.043 -231.947 GPRESSURE: 167480 -267.418 109.028 174.733 132.443 35.2713 -63.9612 101.656 -145.775 -254.244 PRESSAVG: 167480 -41.2142 -45.2 57.2091 -62.965 88.2302 52.1357 -6.77162 95.8143 -48.4908 GPRESSAVG: 167480 -44.1591 -44.1653 57.2782 -68.1138 91.131 50.8474 -9.47792 85.312 -49.2415 TIMING: 167480 CPU: 528.14, 0.00308165/step Wall: 528.14, 0.00308165/step, 0.284642 hours remaining, 236.972656 MB of memory in use. ENERGY: 167480 3913.8194 20494.8370 14764.6292 254.1709 -202828.1732 2713.8294 120.6123 0.0000 52046.4179 -108519.8569 299.1115 -160566.2748 -108151.7168 297.6720 -190.9718 -162.1300 766317.7180 -0.4916 -0.7565 PRESSURE: 167520 88.811 9.36993 67.0229 -44.4383 -26.5249 73.9246 4.89062 -4.26205 -397.404 GPRESSURE: 167520 145.661 -22.4917 139.361 -51.2986 -8.10957 88.9084 26.4303 24.7098 -380.111 PRESSAVG: 167520 25.658 39.2847 47.4396 -2.20245 16.31 -0.81804 -14.3583 -37.2042 -54.4112 GPRESSAVG: 167520 21.9771 44.3864 49.0541 -1.41778 17.1631 3.70169 -10.8531 -32.988 -51.1851 TIMING: 167520 CPU: 528.263, 0.00308134/step Wall: 528.263, 0.00308134/step, 0.284578 hours remaining, 236.972656 MB of memory in use. ENERGY: 167520 4000.7917 20389.4169 14788.8717 254.6139 -202778.0503 2868.7963 116.2505 0.0000 51837.9491 -108521.3603 297.9134 -160359.3094 -108161.3285 297.8292 -111.7061 -80.8534 766277.7115 -4.1478 -4.0149 PRESSURE: 167560 42.5225 192.869 -71.6733 100.825 355.686 -179.43 -90.257 -307.854 180.026 GPRESSURE: 167560 -0.522998 189.892 -143.049 106.601 378.414 -226.679 -139.238 -363.866 268.575 PRESSAVG: 167560 22.6761 -3.85461 67.7922 -78.6573 4.65266 53.3991 12.861 -47.0929 -13.8689 GPRESSAVG: 167560 35.0688 -5.60861 65.4368 -81.9474 -2.34346 55.8608 2.28852 -45.326 -19.3357 TIMING: 167560 CPU: 528.387, 0.00308625/step Wall: 528.387, 0.00308625/step, 0.284998 hours remaining, 236.972656 MB of memory in use. ENERGY: 167560 3952.0336 20371.5934 14815.7174 243.7100 -203595.6814 3498.2768 111.7222 0.0000 52208.3231 -108394.3049 300.0420 -160602.6280 -108026.3178 297.9793 192.7448 215.4887 765168.6608 4.4866 4.4632 PRESSURE: 167600 -58.4001 -234.874 -140.854 -296.204 1.43008 91.0457 -65.1689 -63.7741 -247.961 GPRESSURE: 167600 -97.6501 -198.301 -193.214 -190.184 91.1911 144.25 0.621985 -164.508 -196.523 PRESSAVG: 167600 -27.6825 99.9315 20.9314 22.1719 30.7549 9.02021 55.2242 -145.783 -36.8386 GPRESSAVG: 167600 -36.0469 98.8184 22.0993 35.4328 31.3743 -2.08954 59.5448 -139.305 -28.5633 TIMING: 167600 CPU: 528.511, 0.00309676/step Wall: 528.511, 0.00309676/step, 0.285934 hours remaining, 236.972656 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: 167600 3885.3361 20536.3822 14752.8993 243.0149 -202830.2579 3029.9418 111.2326 0.0000 51842.8908 -108428.5602 297.9418 -160271.4509 -108066.1287 298.6530 -101.6436 -67.6607 766452.2469 -11.2554 -11.0786 PRESSURE: 167640 29.811 134.125 -146.189 139.897 257.767 -30.7978 -4.04755 -92.7347 151.534 GPRESSURE: 167640 95.0169 65.3012 -135.2 96.5585 305.565 0.0743935 27.0521 -230.28 113.34 PRESSAVG: 167640 -133.573 21.1158 -83.3438 -0.369797 67.8336 0.928252 22.4009 -110.833 9.30123 GPRESSAVG: 167640 -130.578 15.4373 -84.5057 -16.9301 72.7819 -2.60385 25.8033 -113.947 0.951352 TIMING: 167640 CPU: 528.634, 0.00309227/step Wall: 528.634, 0.00309227/step, 0.285486 hours remaining, 236.972656 MB of memory in use. ENERGY: 167640 3885.1148 20393.1235 14832.9388 233.6814 -203460.0560 3567.8769 113.0211 0.0000 51955.4193 -108478.8802 298.5885 -160434.2995 -108124.2215 298.1597 146.3708 171.3073 765517.8511 -18.8128 -18.9484 PRESSURE: 167680 -101.656 -172.34 -268.921 -124.343 0.630041 -10.7018 -142.398 -9.88097 -206.553 GPRESSURE: 167680 -98.8243 -216.218 -182.62 -171.455 77.8657 7.53761 -134.39 128.428 -198.578 PRESSAVG: 167680 -44.503 -61.0871 -97.6017 -40.4854 11.7033 -67.2478 51.6381 -91.8396 -43.2523 GPRESSAVG: 167680 -49.6504 -46.8792 -93.6983 -40.5665 8.67515 -56.2622 53.6784 -78.1705 -36.5237 TIMING: 167680 CPU: 528.759, 0.0031071/step Wall: 528.759, 0.0031071/step, 0.28682 hours remaining, 236.972656 MB of memory in use. ENERGY: 167680 4001.6461 20408.3055 14756.4166 250.3199 -202986.1682 3031.6523 115.0595 0.0000 51913.0879 -108509.6804 298.3452 -160422.7683 -108152.3164 298.6677 -102.5263 -73.1789 767026.3515 -25.3507 -25.8330 PRESSURE: 167720 186.482 -152.338 122.114 -41.1057 265.062 29.5824 120.692 40.309 -169.75 GPRESSURE: 167720 237.2 -184.335 17.1068 31.3472 287.667 -13.6072 192.115 92.6686 -142.156 PRESSAVG: 167720 37.7458 -76.5739 -113.064 2.46808 1.65264 -76.791 -34.6056 -76.7065 8.81977 GPRESSAVG: 167720 45.831 -89.1223 -110.214 8.0791 1.70516 -82.1895 -30.2243 -82.6773 -0.118705 TIMING: 167720 CPU: 528.882, 0.00308036/step Wall: 528.882, 0.00308036/step, 0.284317 hours remaining, 236.972656 MB of memory in use. ENERGY: 167720 3916.0392 20332.8898 14763.3808 258.0496 -203070.6815 3141.7890 115.1847 0.0000 51985.8031 -108557.5453 298.7631 -160543.3483 -108200.0247 298.5611 93.9311 127.5705 765856.3056 16.0727 15.8058 PRESSURE: 167760 72.5497 -396.204 79.3445 -313.43 -159.245 -81.4163 -13.7497 -51.6996 183.801 GPRESSURE: 167760 -22.2539 -352.538 65.3252 -347.785 -78.0466 -77.1298 84.4336 -112.886 253.83 PRESSAVG: 167760 -38.08 -91.7559 209.903 21.4241 -13.2269 67.8827 142.055 82.1396 43.2666 GPRESSAVG: 167760 -49.7145 -100.301 201.438 21.5099 -14.0678 68.5786 127.881 76.2228 53.5789 TIMING: 167760 CPU: 529.006, 0.00309407/step Wall: 529.006, 0.00309407/step, 0.285548 hours remaining, 236.972656 MB of memory in use. ENERGY: 167760 3975.0996 20361.9557 14718.8136 255.9076 -203005.8832 3074.8752 120.2313 0.0000 51988.6969 -108510.3033 298.7798 -160499.0002 -108147.8788 298.3553 32.3684 51.1764 765919.2294 -2.6801 -3.4011 PRESSURE: 167800 -289.882 -153.871 56.1745 -165.581 229.929 234.271 -65.023 286.344 -460.062 GPRESSURE: 167800 -205.428 -149.224 -27.0042 -82.8815 223.122 182.48 -68.0688 294.575 -455.394 PRESSAVG: 167800 -32.0553 -16.902 112.992 3.89731 56.5646 33.5579 6.62556 81.251 -12.0648 GPRESSAVG: 167800 -24.2517 -6.41902 116.678 -5.39118 53.017 30.6046 15.3103 84.9506 -14.9094 TIMING: 167800 CPU: 529.131, 0.0031201/step Wall: 529.131, 0.0031201/step, 0.287916 hours remaining, 236.972656 MB of memory in use. ENERGY: 167800 4035.6773 20421.9707 14843.2862 243.8999 -203121.5917 3080.3541 122.7725 0.0000 51748.3155 -108625.3156 297.3983 -160373.6311 -108267.7786 297.9124 -173.3385 -145.9002 766214.7602 4.1482 4.6186 PRESSURE: 167840 188.109 96.4678 144.317 35.7718 19.2569 63.0191 0.671838 77.5176 -137.684 GPRESSURE: 167840 152.944 51.911 168.668 15.3479 115.519 19.2357 37.7568 185.418 -137.141 PRESSAVG: 167840 -47.0896 -73.3704 158.93 -106.139 2.10582 -51.2049 18.0426 -25.2419 -49.596 GPRESSAVG: 167840 -53.5251 -70.5151 156.192 -99.0812 6.61311 -46.7258 1.10648 -25.4566 -47.6099 TIMING: 167840 CPU: 529.254, 0.00307818/step Wall: 529.254, 0.00307818/step, 0.284013 hours remaining, 236.972656 MB of memory in use. ENERGY: 167840 4003.9686 20429.3176 14774.4554 246.5476 -203048.2387 3199.0448 117.0857 0.0000 51664.1157 -108613.7032 296.9144 -160277.8189 -108253.6507 297.6097 23.2273 43.7742 766477.2140 -31.5266 -31.5073 PRESSURE: 167880 179.948 -258.772 125.054 -310.968 161.491 33.4229 24.5021 32.1571 -288.15 GPRESSURE: 167880 188.592 -169.789 -26.9795 -257.502 305.931 41.12 161.118 -15.1417 -358.787 PRESSAVG: 167880 20.6127 -46.4641 107.807 -106.543 70.8678 61.4376 -15.5744 64.8803 10.2606 GPRESSAVG: 167880 24.818 -42.2158 112.617 -106.966 73.5972 54.1931 1.36427 54.3505 2.99706 TIMING: 167880 CPU: 529.378, 0.00310646/step Wall: 529.378, 0.00310646/step, 0.286588 hours remaining, 236.972656 MB of memory in use. ENERGY: 167880 3966.0826 20394.5358 14817.3116 262.6124 -203018.6417 2964.3777 111.4960 0.0000 51800.5180 -108701.7076 297.6983 -160502.2256 -108339.7656 297.4509 17.7632 45.2455 765643.5768 33.9137 33.8041 PRESSURE: 167920 -360.417 -211.315 -6.61893 -211.913 187.238 -51.2106 2.99501 -70.3711 -247.71 GPRESSURE: 167920 -337.425 -145.903 -3.2555 -221.25 205.771 -57.9872 61.4328 -58.1207 -214.135 PRESSAVG: 167920 -97.0646 18.8176 69.7358 -3.45373 120.845 -42.0105 20.89 -47.5735 -20.3824 GPRESSAVG: 167920 -95.4489 16.0748 62.959 -6.552 115.55 -40.3331 16.9198 -35.7221 -15.0415 TIMING: 167920 CPU: 529.502, 0.00310406/step Wall: 529.502, 0.00310407/step, 0.286333 hours remaining, 236.972656 MB of memory in use. ENERGY: 167920 3960.7487 20499.0807 14764.9891 249.4839 -202821.8835 3022.9779 106.7834 0.0000 51654.6134 -108563.2064 296.8598 -160217.8198 -108208.1672 297.6877 -140.2963 -115.2629 766699.2419 1.1326 1.6866 PRESSURE: 167960 -235.24 173.782 204.346 169.695 -16.7447 -264.479 244.551 -344.276 -272.946 GPRESSURE: 167960 -241.184 90.286 213.59 143.156 16.0496 -290.074 165.751 -365.959 -200.052 PRESSAVG: 167960 -76.9859 -18.7279 10.6186 -19.078 122.078 -57.1642 48.9272 -122.374 -25.2647 GPRESSAVG: 167960 -78.4727 -29.4828 22.3255 -13.9303 122.024 -54.9977 44.6454 -122.185 -24.2059 TIMING: 167960 CPU: 529.626, 0.00310063/step Wall: 529.626, 0.00310063/step, 0.285982 hours remaining, 236.972656 MB of memory in use. ENERGY: 167960 4052.8693 20382.5131 14756.0795 231.5813 -203055.9618 3023.4292 109.7840 0.0000 51920.6968 -108579.0086 298.3890 -160499.7054 -108226.7542 298.0482 -174.9767 -141.7288 766561.9485 6.6091 6.4484 WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES PRESSURE: 168000 87.6993 60.7827 121.843 71.7765 242.894 -76.9015 165.942 -110.9 21.6302 GPRESSURE: 168000 159.856 97.0985 28.8265 -11.9627 231.621 11.9714 84.6925 -154.797 36.4622 PRESSAVG: 168000 -36.3405 -49.1299 -33.0847 -39.4994 -46.1033 28.3367 5.30783 -23.4224 12.1374 GPRESSAVG: 168000 -37.9968 -33.7169 -41.3739 -28.4987 -47.7544 27.6369 4.26234 -29.0759 16.1669 TIMING: 168000 CPU: 529.773, 0.00367923/step Wall: 529.773, 0.00367923/step, 0.339307 hours remaining, 237.097656 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: 168000 3920.6010 20661.9966 14797.4600 246.4298 -203420.1006 3220.1951 118.9572 0.0000 51871.5747 -108582.8862 298.1067 -160454.4609 -108229.4220 298.0009 117.4080 142.6465 765492.9004 -23.4355 -23.1948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 PRESSURE: 168040 613.33 30.5301 -4.22927 40.9537 384.885 223.014 16.1638 176.223 196.019 GPRESSURE: 168040 531.984 -80.1381 -57.3791 10.3072 503.965 158.99 223.043 194.034 241.048 PRESSAVG: 168040 -6.27897 109.007 22.8323 119.161 141.545 -47.9335 68.064 -96.4436 14.5952 GPRESSAVG: 168040 -10.2653 99.1734 22.6325 97.5202 146.099 -47.7257 73.5577 -97.2524 12.2271 TIMING: 168040 CPU: 529.899, 0.00313285/step Wall: 529.899, 0.00313285/step, 0.288884 hours remaining, 237.097656 MB of memory in use. ENERGY: 168040 3900.5915 20545.8848 14822.2115 236.9141 -203732.9240 3633.3608 119.5653 0.0000 51973.9064 -108500.4897 298.6948 -160474.3961 -108141.2562 298.2440 398.0780 425.6658 763856.2130 49.9537 49.3535 PRESSURE: 168080 366.91 10.4131 5.77703 28.8304 298.433 -15.2318 5.32474 -85.5223 247.201 GPRESSURE: 168080 311.362 19.7895 -31.4851 95.5115 354.464 25.5598 52.0154 -80.8834 332.515 PRESSAVG: 168080 -83.2596 -5.85699 65.4234 5.70475 -3.09671 50.3206 67.0234 -3.7682 18.2474 GPRESSAVG: 168080 -86.6098 3.59259 68.9689 20.2627 0.492411 52.1962 66.2273 -2.41719 19.1514 TIMING: 168080 CPU: 530.022, 0.00309186/step Wall: 530.022, 0.00309186/step, 0.28507 hours remaining, 237.097656 MB of memory in use. ENERGY: 168080 3921.3256 20591.2129 14887.1349 247.5845 -203369.1580 3382.3445 117.7593 0.0000 51740.8016 -108480.9948 297.3551 -160221.7964 -108114.2047 297.9894 304.1815 332.7804 765849.6590 -22.7030 -22.3220 PRESSURE: 168120 -116.51 106.664 35.6598 113.898 179.029 -43.3769 16.5695 -58.0769 278.184 GPRESSURE: 168120 -58.0349 20.3519 132.704 117.211 195.948 -48.8752 4.62643 5.42 272.21 PRESSAVG: 168120 -78.6705 -54.4661 80.6821 -40.8637 82.7422 -6.60851 74.4075 -49.5763 13.7599 GPRESSAVG: 168120 -66.6393 -63.37 85.9787 -33.324 77.2179 -8.30671 64.3958 -39.7059 5.71536 TIMING: 168120 CPU: 530.146, 0.00310364/step Wall: 530.146, 0.00310364/step, 0.286121 hours remaining, 237.097656 MB of memory in use. ENERGY: 168120 3995.9083 20486.4431 14775.3889 244.7370 -203368.1097 3385.0665 121.5181 0.0000 51868.3924 -108490.6554 298.0884 -160359.0478 -108116.9449 297.7147 113.5678 136.7076 766244.1543 5.9439 5.4313 PRESSURE: 168160 -145.945 40.3066 -145.375 7.86322 -103.531 -130.932 -149.717 -131.175 90.4481 GPRESSURE: 168160 -73.1054 -19.9657 -135.738 -103.239 -108.409 -117.327 -247.986 -44.5363 93.3287 PRESSAVG: 168160 -64.4425 45.9056 10.6417 38.3005 22.0944 -60.3944 -10.9889 -66.7007 -80.2147 GPRESSAVG: 168160 -68.6476 44.1345 1.31222 27.895 24.6457 -64.3486 4.02013 -78.4134 -78.3727 TIMING: 168160 CPU: 530.27, 0.00308088/step Wall: 530.27, 0.00308088/step, 0.283989 hours remaining, 237.097656 MB of memory in use. ENERGY: 168160 3914.2956 20548.1218 14806.1851 272.3367 -203186.7743 2987.0856 116.3413 0.0000 52053.0591 -108489.3491 299.1496 -160542.4082 -108118.4557 298.3724 -53.0094 -29.3953 768354.2792 -40.8543 -40.7915 PRESSURE: 168200 -77.6344 -3.56482 -114.657 -36.6589 173.942 -154.319 -47.2562 -142.656 -141.959 GPRESSURE: 168200 -68.2434 -114.654 -77.7838 -64.4101 225.292 -223.828 1.08183 -105.746 -139.467 PRESSAVG: 168200 -2.84263 -11.4069 -16.329 -50.0143 110.829 -36.2187 17.0952 -18.2109 10.0858 GPRESSAVG: 168200 -4.41778 -7.94288 -11.2117 -62.0078 106.118 -22.5365 13.3656 -22.8209 16.7578 TIMING: 168200 CPU: 530.393, 0.00308537/step Wall: 530.393, 0.00308537/step, 0.284368 hours remaining, 237.097656 MB of memory in use. ENERGY: 168200 4011.0557 20443.0416 14777.7750 243.4389 -203479.3265 3398.4399 103.1819 0.0000 52122.5030 -108379.8906 299.5487 -160502.3935 -108016.0949 298.7241 -15.2170 5.8603 766307.2061 39.3574 39.4862 PRESSURE: 168240 -33.6015 34.0672 -147.014 33.2642 178.737 89.73 -87.8844 60.4306 -553.809 GPRESSURE: 168240 43.2174 114.412 -143.571 75.0275 174.749 118.755 105.162 -45.3837 -545.242 PRESSAVG: 168240 -58.8504 -50.4978 -64.4584 -64.5662 61.1079 -1.58863 14.1036 -25.7551 36.0587 GPRESSAVG: 168240 -56.2055 -39.8223 -62.8015 -63.3472 60.9121 -7.67473 8.06106 -18.4816 33.0279 TIMING: 168240 CPU: 530.516, 0.0030706/step Wall: 530.516, 0.0030706/step, 0.282973 hours remaining, 237.097656 MB of memory in use. ENERGY: 168240 3977.3967 20482.3811 14803.2256 250.9041 -203020.7468 3062.6198 109.4342 0.0000 52049.4724 -108285.3129 299.1290 -160334.7853 -107914.0351 299.7922 -136.2245 -109.0919 768016.5596 12.7721 12.5782 PRESSURE: 168280 -121.232 130.787 57.4107 157.608 -44.831 -127.496 33.2219 -201.571 -93.9439 GPRESSURE: 168280 -79.3551 55.6126 21.3435 48.5364 29.0153 -148.77 -47.7183 -160.119 -151.909 PRESSAVG: 168280 22.6002 -7.32167 41.2192 7.62248 -6.09816 5.14203 59.0541 -39.1172 19.5088 GPRESSAVG: 168280 26.6554 -20.038 35.6304 15.2236 -6.09161 8.45356 62.6493 -37.6499 16.412 TIMING: 168280 CPU: 530.639, 0.00307423/step Wall: 530.639, 0.00307423/step, 0.283273 hours remaining, 237.097656 MB of memory in use. ENERGY: 168280 3994.4283 20620.8406 14760.4939 243.1813 -202844.8038 2996.0431 107.8666 0.0000 51880.9380 -108241.0120 298.1605 -160121.9500 -107880.8611 298.5367 -86.6689 -67.4163 767845.4970 12.0036 12.3253 LDB: ============= START OF LOAD BALANCING ============== 543.834 LDB: ============== END OF LOAD BALANCING =============== 543.835 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 543.836 PRESSURE: 168320 -35.483 -92.8156 -1.322 -57.1494 259.156 121.77 -70.0422 55.4085 110.938 GPRESSURE: 168320 -8.78309 -79.1548 -193.31 25.3837 192.947 75.1171 -25.9814 81.6101 230.284 PRESSAVG: 168320 -1.18759 43.0639 70.4527 69.8545 -46.5249 38.431 16.6956 -42.5531 12.1109 GPRESSAVG: 168320 -7.55483 50.9494 72.3564 73.2393 -47.7056 33.5037 14.0427 -40.6388 19.3002 TIMING: 168320 CPU: 530.765, 0.00314512/step Wall: 530.765, 0.00314512/step, 0.28977 hours remaining, 235.132812 MB of memory in use. ENERGY: 168320 3974.3900 20691.9648 14773.1360 249.1251 -203292.3607 3451.0970 109.9715 0.0000 51912.4026 -108130.2737 298.3413 -160042.6764 -107778.5411 299.9804 111.5371 138.1494 767646.0991 -11.8672 -11.9868 PRESSURE: 168360 -82.6332 -58.2459 -50.0207 -33.4234 8.27418 50.8254 -68.1229 -19.2958 -208.695 GPRESSURE: 168360 10.4997 -279.75 -30.298 -97.8554 -8.4248 78.6336 148.382 -74.3563 -228.386 PRESSAVG: 168360 -113.491 17.7105 126.248 51.0898 -59.8876 41.3996 72.771 -16.7427 -42.3206 GPRESSAVG: 168360 -111.899 5.7108 125.762 42.003 -51.9206 39.1402 79.2353 -18.5333 -52.9062 TIMING: 168360 CPU: 530.887, 0.00305474/step Wall: 530.887, 0.00305474/step, 0.28141 hours remaining, 235.132812 MB of memory in use. ENERGY: 168360 3943.5067 20501.2990 14780.7428 261.3934 -203066.4268 3097.9484 115.6112 0.0000 52191.6923 -108174.2330 299.9464 -160365.9253 -107811.2341 299.4297 -94.3512 -75.4371 768746.6601 -71.8996 -72.2419 LDB: ============= START OF LOAD BALANCING ============== 544.143 LDB: Largest compute 7020 load 0.032522 is 16.6% of average load 0.195688 LDB: Average compute 0.004385 is 2.2% of average load 0.195688 LDB: TIME 544.147 LOAD: AVG 0.195688 MAX 0.215069 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.133 MB LDB: TIME 544.147 LOAD: AVG 0.195688 MAX 0.215069 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.133 MB LDB: TIME 544.147 LOAD: AVG 0.195688 MAX 0.215069 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.133 MB LDB: ============== END OF LOAD BALANCING =============== 544.149 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 544.154 PRESSURE: 168400 -21.4988 -96.7374 361.475 -35.5941 -383.186 -3.76795 426.062 -37.0496 -279.587 GPRESSURE: 168400 37.3616 -32.5721 285.282 49.1708 -423.863 6.28545 301.058 -18.2487 -218.195 PRESSAVG: 168400 188.471 -63.9818 -27.8054 -22.5915 -167.408 91.1988 9.02015 34.2691 6.07388 GPRESSAVG: 168400 188.327 -51.2154 -30.3368 -20.992 -172.805 96.6821 5.74132 36.5098 11.551 TIMING: 168400 CPU: 531.021, 0.00335712/step Wall: 531.021, 0.00335712/step, 0.309228 hours remaining, 237.343750 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: 168400 3955.0950 20576.5168 14798.0729 239.7742 -202962.4589 3170.8037 123.8272 0.0000 51949.0409 -108149.3282 298.5519 -160098.3691 -107784.5989 298.9861 -228.0907 -201.5657 767823.5187 9.0456 9.0241 PRESSURE: 168440 -35.8552 -116.393 -91.4826 -74.8402 -18.8528 220.129 -36.7275 264.741 -591.787 GPRESSURE: 168440 -35.7353 -234.074 -79.9541 -59.5261 96.9204 153.944 -137.581 128.471 -636.621 PRESSAVG: 168440 -0.342313 -53.2048 -15.3022 7.41479 -30.7878 33.4462 48.8876 36.2713 115.106 GPRESSAVG: 168440 -3.94821 -58.0024 -11.5595 12.3918 -24.7237 32.5606 50.0127 32.0455 113.5 TIMING: 168440 CPU: 531.145, 0.0031026/step Wall: 531.145, 0.0031026/step, 0.28575 hours remaining, 237.492188 MB of memory in use. ENERGY: 168440 4020.2622 20579.6181 14766.5954 255.6574 -203339.2603 3171.7798 131.2337 0.0000 52219.2322 -108194.8816 300.1046 -160414.1137 -107835.7357 299.2152 -215.4983 -191.8118 767485.4359 27.9919 28.2761 PRESSURE: 168480 -33.5537 231.129 61.1337 230.127 41.4852 -219.19 60.4379 -196.895 214.69 GPRESSURE: 168480 4.17157 245.159 85.4829 133.987 82.1827 -155.81 41.3398 -87.9928 224.198 PRESSAVG: 168480 -31.3149 59.6576 1.05727 80.3471 129.287 -15.5774 32.2643 4.03815 4.41931 GPRESSAVG: 168480 -26.589 58.2099 0.499578 80.419 127.49 -21.0379 27.2555 6.99775 2.29406 TIMING: 168480 CPU: 531.269, 0.00310709/step Wall: 531.269, 0.00310709/step, 0.286128 hours remaining, 237.492188 MB of memory in use. ENERGY: 168480 3935.4045 20451.5196 14778.3597 243.8531 -202963.0620 3193.7851 128.5643 0.0000 52103.6444 -108127.9313 299.4404 -160231.5757 -107764.1233 298.9201 74.2071 103.5175 768755.6628 34.1304 34.3983 PRESSURE: 168520 75.3471 -62.2747 -159.983 -81.0753 -97.4034 -30.7838 -198.399 8.47629 -20.5708 GPRESSURE: 168520 78.9847 -93.7357 -97.1094 -75.7161 -19.6957 -79.5076 -44.6576 71.4669 -41.9618 PRESSAVG: 168520 104.011 -11.4873 1.26394 -20.7819 -31.9493 -26.8327 -23.4501 19.8446 -45.0598 GPRESSAVG: 168520 101.752 -10.7265 3.53254 -26.4881 -31.2289 -23.0032 -24.826 13.1133 -45.8727 TIMING: 168520 CPU: 531.393, 0.00308851/step Wall: 531.393, 0.00308851/step, 0.284383 hours remaining, 237.492188 MB of memory in use. ENERGY: 168520 3937.7041 20374.7435 14816.4679 240.4644 -203083.3089 3381.6867 124.4977 0.0000 52048.7001 -108159.0446 299.1246 -160207.7446 -107801.2580 299.1916 -14.2090 5.7757 768242.8940 9.0007 8.2169 PRESSURE: 168560 144.096 -2.509 -27.38 -36.527 -60.1529 91.3369 -36.8152 110.345 -87.2592 GPRESSURE: 168560 128.584 7.56906 71.6695 -7.11817 -22.7801 6.10997 -35.1535 192.007 -22.9697 PRESSAVG: 168560 -79.9291 22.4953 63.6607 -9.0326 -58.6593 -8.15029 47.2483 16.5748 91.1343 GPRESSAVG: 168560 -76.0124 24.8067 56.4693 -4.44291 -60.6454 -12.3629 56.5862 20.5937 89.6398 TIMING: 168560 CPU: 531.516, 0.00307846/step Wall: 531.516, 0.00307847/step, 0.283424 hours remaining, 237.492188 MB of memory in use. ENERGY: 168560 4015.1249 20501.9783 14809.2316 235.1715 -203031.9342 3340.9065 118.2013 0.0000 51863.3751 -108147.9451 298.0595 -160011.3202 -107787.9330 298.7982 -1.1053 27.6114 768559.8487 -15.8180 -15.6727 PRESSURE: 168600 -164.553 108.533 -36.8093 86.1397 203.566 132.478 -7.55125 126.421 684.019 GPRESSURE: 168600 -43.7997 20.6974 65.1839 19.3209 234.564 115.828 56.6259 118.328 594.918 PRESSAVG: 168600 -105.264 69.4395 24.5821 35.9451 160.998 11.6375 41.3181 21.0562 -17.6218 GPRESSAVG: 168600 -110.102 68.2925 23.5765 26.2226 161.509 10.433 27.6852 25.0636 -11.2865 TIMING: 168600 CPU: 531.64, 0.00308676/step Wall: 531.64, 0.00308676/step, 0.284153 hours remaining, 237.492188 MB of memory in use. ENERGY: 168600 3915.8871 20568.3482 14832.5523 251.8628 -203151.7924 3228.1953 120.4049 0.0000 52108.6707 -108125.8710 299.4692 -160234.5417 -107768.6515 298.5496 241.0107 261.8940 768514.6539 12.7041 13.3736 PRESSURE: 168640 98.7916 -265.976 269.649 -237.412 258.772 -211.42 308.395 -225.182 187.932 GPRESSURE: 168640 130.395 -170.689 256.403 -252.211 307.969 -166.066 274.407 -261.391 191.108 PRESSAVG: 168640 50.7813 -44.0713 4.44185 -44.5162 63.4587 -79.0731 32.5625 -87.1778 26.2121 GPRESSAVG: 168640 56.425 -43.9396 17.023 -36.5092 59.7192 -73.0032 42.5855 -84.2416 24.0263 TIMING: 168640 CPU: 531.763, 0.00307661/step Wall: 531.763, 0.00307661/step, 0.283185 hours remaining, 237.492188 MB of memory in use. ENERGY: 168640 3997.3891 20611.7849 14836.8980 244.7223 -203572.2610 3505.7252 120.7246 0.0000 52151.1265 -108103.8904 299.7132 -160255.0169 -107753.4030 299.5060 181.8318 209.8239 766231.1423 46.8174 46.7235 PRESSURE: 168680 -306.193 -77.4244 85.9097 -14.674 -11.8145 -53.1624 83.2929 -18.5921 -305.33 GPRESSURE: 168680 -237.389 -103.439 165.546 -58.7959 58.8416 -140.755 -46.8963 -3.18039 -362.598 PRESSAVG: 168680 -60.3947 -77.0318 28.0642 -32.0374 89.3707 -135.334 41.4586 -120.311 1.32073 GPRESSAVG: 168680 -62.9359 -79.1051 28.9252 -37.496 92.6595 -145.654 29.4 -120.89 3.16049 TIMING: 168680 CPU: 531.886, 0.00309205/step Wall: 531.886, 0.00309205/step, 0.284571 hours remaining, 237.492188 MB of memory in use. ENERGY: 168680 4137.4463 20519.7019 14803.7413 252.2131 -203162.8954 3116.0081 120.3441 0.0000 52067.9630 -108145.4777 299.2353 -160213.4407 -107788.5343 299.0078 -207.7791 -180.3817 766698.3384 10.0989 10.9614 PRESSURE: 168720 -43.4912 -37.8963 26.8288 49.2519 61.341 -33.2459 -19.5834 19.9149 -80.3721 GPRESSURE: 168720 -18.258 -139.602 41.4215 -2.87292 113.777 -53.9377 0.374951 -26.2469 -73.7514 PRESSAVG: 168720 -88.5397 -103.259 28.6878 -15.2668 48.5225 46.3044 12.8072 86.1378 34.2877 GPRESSAVG: 168720 -90.4976 -106.291 24.2517 -13.8189 49.027 48.713 22.3359 78.7603 32.9412 TIMING: 168720 CPU: 532.01, 0.00308357/step Wall: 532.01, 0.00308357/step, 0.283757 hours remaining, 237.546875 MB of memory in use. ENERGY: 168720 3957.2612 20661.2664 14810.9943 253.8491 -202559.8121 2832.8267 118.7938 0.0000 51845.7013 -108079.1193 297.9580 -159924.8207 -107721.2421 298.7146 -20.8408 7.2557 768124.0062 -1.9098 -2.8431 PRESSURE: 168760 169.777 -107.232 -387.162 -52.6613 199.616 113.982 -483.41 144.832 -123.65 GPRESSURE: 168760 158.963 71.775 -415.237 17.4533 193.941 47.5682 -451.977 257.488 -22.5876 PRESSAVG: 168760 -29.2075 -111.852 88.4435 -45.4183 27.8909 49.9504 15.9837 98.5143 -53.8363 GPRESSAVG: 168760 -26.597 -111.207 87.2428 -41.6213 21.0301 49.0022 15.7557 113.36 -47.3689 TIMING: 168760 CPU: 532.133, 0.00308678/step Wall: 532.133, 0.00308678/step, 0.284018 hours remaining, 237.546875 MB of memory in use. ENERGY: 168760 3978.3928 20568.6921 14842.2568 252.9154 -203245.5229 3315.1900 113.9286 0.0000 52212.9741 -107961.1731 300.0687 -160174.1472 -107608.8278 299.3240 81.9142 110.1056 768064.9421 -18.3843 -17.6453 PRESSURE: 168800 -225.051 -39.6344 54.167 -36.5513 -81.2115 5.63436 -9.61094 3.27331 -12.6416 GPRESSURE: 168800 -115.805 -67.6601 116.515 -100.964 -120.41 91.744 175.062 26.353 -34.0605 PRESSAVG: 168800 11.3927 -29.0006 10.207 5.9126 -17.3439 179.673 -71.3285 185.819 52.5409 GPRESSAVG: 168800 15.0784 -24.9023 7.75083 4.75686 -16.0862 186.56 -62.316 174.097 44.7353 TIMING: 168800 CPU: 532.257, 0.00308851/step Wall: 532.257, 0.00308851/step, 0.284143 hours remaining, 237.546875 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: 168800 3983.7629 20639.4822 14848.8180 240.8554 -203155.6180 3175.4003 117.1192 0.0000 52051.5063 -108098.6738 299.1407 -160150.1801 -107735.1078 300.1994 -106.3014 -90.0919 768868.9196 15.5299 14.5758 PRESSURE: 168840 310.347 -23.8954 157.238 -85.7897 146.077 -43.1318 139.549 -76.9493 101.806 GPRESSURE: 168840 332.882 82.273 131.081 -24.6767 128.442 -92.426 75.684 -77.699 184.617 PRESSAVG: 168840 -106.938 6.84378 27.5699 -28.3457 -20.1518 39.6549 -13.8803 19.0656 -57.2201 GPRESSAVG: 168840 -112.179 12.6934 30.764 -26.6583 -16.5956 44.1074 -24.4219 21.4967 -54.8519 TIMING: 168840 CPU: 532.38, 0.00308682/step Wall: 532.38, 0.00308682/step, 0.283954 hours remaining, 237.546875 MB of memory in use. ENERGY: 168840 3952.9719 20476.6131 14771.5455 248.1254 -202913.2671 3044.3345 119.6320 0.0000 52132.9818 -108167.0629 299.6090 -160300.0447 -107805.4165 299.0951 186.0766 215.3137 768052.7164 -61.4367 -61.2090 PRESSURE: 168880 -38.898 -114.611 28.933 -220.191 145.271 30.3716 12.6653 37.8222 -37.2458 GPRESSURE: 168880 -66.9279 -195.439 78.6008 -147.139 175.016 91.0088 -39.2925 119.298 12.789 PRESSAVG: 168880 48.7734 46.4609 14.7672 -31.8604 70.1933 28.3107 -12.2026 19.4546 32.4119 GPRESSAVG: 168880 49.794 38.8081 13.8726 -29.0012 68.6624 20.7699 -5.05713 24.3543 30.9753 TIMING: 168880 CPU: 532.503, 0.00308/step Wall: 532.503, 0.00308/step, 0.283291 hours remaining, 237.546875 MB of memory in use. ENERGY: 168880 4010.4547 20491.7123 14791.4233 246.9133 -202967.7507 3074.9779 115.0298 0.0000 52083.4197 -108153.8197 299.3241 -160237.2394 -107781.8304 298.0803 23.0425 40.2925 768138.4399 50.4595 49.8106 PRESSURE: 168920 79.4365 133.806 -56.386 -2.33223 220.178 -117.698 -71.2228 -114.638 14.0398 GPRESSURE: 168920 62.8892 129.043 27.9868 -32.4159 272.644 -121.845 -115.357 -52.7547 92.7045 PRESSAVG: 168920 -25.373 79.8205 13.8314 -43.9498 50.2315 -49.9221 13.0684 -44.5569 31.4369 GPRESSAVG: 168920 -29.4197 74.7271 16.2316 -58.2272 55.2399 -50.1741 2.4749 -45.6787 31.8946 TIMING: 168920 CPU: 532.627, 0.0030873/step Wall: 532.627, 0.0030873/step, 0.283929 hours remaining, 237.546875 MB of memory in use. ENERGY: 168920 4008.3018 20506.3960 14862.5863 256.0409 -203586.4073 3612.5734 110.5944 0.0000 52140.9170 -108088.9976 299.6546 -160229.9146 -107726.6562 298.8549 104.5516 142.7460 766404.3604 18.7652 19.2383 PRESSURE: 168960 224.119 327.796 227.021 257.523 -6.44953 70.4907 171.386 45.2518 116.209 GPRESSURE: 168960 294.159 329.837 198.471 232.679 8.00245 37.9706 61.3709 91.0894 91.6998 PRESSAVG: 168960 16.569 158.193 73.019 53.1649 36.4912 -6.28372 30.7828 -24.4258 27.6555 GPRESSAVG: 168960 22.2732 166.655 63.204 66.0884 33.1601 1.30005 37.9872 -42.0861 24.083 TIMING: 168960 CPU: 532.75, 0.00308325/step Wall: 532.75, 0.00308326/step, 0.283522 hours remaining, 237.687500 MB of memory in use. ENERGY: 168960 3990.9091 20423.1180 14880.8169 255.5452 -203187.4587 3398.0485 108.6622 0.0000 52029.2141 -108101.1448 299.0126 -160130.3589 -107733.5592 298.7933 111.2928 131.2870 766916.6828 26.9052 26.5054 PRESSURE: 169000 397.894 -21.3621 39.9848 -6.74232 -65.4395 49.2202 -1.00202 -20.1115 -336.131 GPRESSURE: 169000 386.582 60.1977 44.4973 -59.0281 13.8511 2.50008 -36.7218 -193.556 -304.46 PRESSAVG: 169000 41.5296 70.3247 120.166 43.0729 -16.5552 -42.7363 77.0633 -100.607 22.3189 GPRESSAVG: 169000 37.9929 68.3884 137.616 39.8741 -10.6137 -46.5382 64.5507 -86.4379 21.8654 TIMING: 169000 CPU: 532.875, 0.00312208/step Wall: 532.875, 0.00312208/step, 0.287058 hours remaining, 237.687500 MB of memory in use. ENERGY: 169000 4075.5056 20623.3962 14842.5412 249.8845 -203013.7694 3087.9952 116.0445 0.0000 52037.1172 -107981.2851 299.0580 -160018.4023 -107620.3395 298.4960 -1.2254 31.9911 767037.3655 15.7644 16.4148 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 -91.9932 127.664 299.21 154.955 -143.315 54.4687 251.286 -29.2719 115.539 GPRESSURE: 169040 -82.1742 95.496 326.895 179.009 -88.585 91.8001 319.555 -1.13435 127.194 PRESSAVG: 169040 1.63436 -15.3093 66.6937 15.9571 83.4954 129.648 23.7551 41.1591 -69.8683 GPRESSAVG: 169040 1.87687 -8.53581 60.9 16.2042 70.9461 127.842 37.9889 38.6142 -59.2824 TIMING: 169040 CPU: 533.065, 0.00475197/step Wall: 533.065, 0.00475197/step, 0.436864 hours remaining, 237.812500 MB of memory in use. ENERGY: 169040 4021.1196 20670.5292 14844.7553 249.0043 -203294.8138 3198.9939 123.5904 0.0000 52239.7013 -107947.1198 300.2223 -160186.8210 -107582.5124 299.9979 -39.9232 -14.5217 766008.3959 5.0871 4.5135 PRESSURE: 169080 114.069 -119.642 98.5518 -131.885 34.344 203.57 45.2365 106.773 -220.449 GPRESSURE: 169080 113.451 -19.421 175.554 -158.945 21.214 159.778 57.2243 96.2418 -121.416 PRESSAVG: 169080 -66.5377 72.7449 169.18 87.1321 12.0648 205.582 110.612 119.763 91.8877 GPRESSAVG: 169080 -67.6521 67.8905 165.969 89.8424 20.1863 204.625 107.9 128.939 85.322 TIMING: 169080 CPU: 533.189, 0.00308493/step Wall: 533.189, 0.00308493/step, 0.283574 hours remaining, 237.812500 MB of memory in use. ENERGY: 169080 4010.7400 20494.7018 14805.0645 249.5411 -203059.2634 3186.1653 125.5683 0.0000 52175.0456 -108012.4368 299.8507 -160187.4824 -107659.9030 299.0256 -24.0122 4.4164 765681.3920 12.4716 12.6187 PRESSURE: 169120 -160.433 -43.8445 29.9555 -87.4888 -83.7841 74.8612 -10.9286 -16.69 -146.996 GPRESSURE: 169120 -101.773 -28.8898 102.456 -31.6525 -110.66 63.5689 -206.123 -99.6735 -127.633 PRESSAVG: 169120 57.2578 13.3117 50.3134 -16.935 38.856 169.003 20.0158 70.9696 9.72619 GPRESSAVG: 169120 55.5694 15.901 46.7464 -20.7365 40.8828 173.328 21.7664 65.1362 9.21706 TIMING: 169120 CPU: 533.313, 0.00310471/step Wall: 533.313, 0.00310471/step, 0.285358 hours remaining, 237.812500 MB of memory in use. ENERGY: 169120 4048.8035 20709.0390 14869.8937 279.9573 -203108.7811 3170.5734 124.0914 0.0000 51837.1633 -108069.2596 297.9089 -159906.4229 -107722.8204 299.0799 -130.4044 -113.3553 766378.9603 35.2800 35.2231 PRESSURE: 169160 101.519 64.5893 2.70429 9.82496 70.3346 263.062 -20.0684 173.534 269.995 GPRESSURE: 169160 68.3303 37.4008 64.4827 -47.7877 170.13 342.948 32.0357 176.009 267.508 PRESSAVG: 169160 -31.5633 -18.1285 34.6365 -77.9317 -32.0138 154.594 -9.09805 56.7467 13.3341 GPRESSAVG: 169160 -33.3324 -16.678 34.4805 -89.7418 -38.4324 151.033 -14.2218 58.9002 21.7076 TIMING: 169160 CPU: 533.437, 0.00310223/step Wall: 533.437, 0.00310223/step, 0.285095 hours remaining, 237.812500 MB of memory in use. ENERGY: 169160 3938.5890 20551.4796 14840.2853 252.6875 -202992.1938 3262.5995 115.3352 0.0000 52016.7062 -108014.5115 298.9407 -160031.2177 -107656.2059 299.0188 147.2828 168.6561 767655.5616 -16.7476 -16.6857 PRESSURE: 169200 214.418 59.6095 177.228 71.1279 250.098 61.944 189.058 -46.931 -245.814 GPRESSURE: 169200 259.871 23.414 128.635 40.1941 174.015 82.6138 173.504 9.60753 -139.764 PRESSAVG: 169200 -143.63 66.1145 -31.3406 45.0554 48.944 183.832 -30.2795 86.2769 2.33111 GPRESSAVG: 169200 -138.92 62.8132 -28.5102 45.3724 48.0674 179.337 -24.0057 87.9684 -0.875151 TIMING: 169200 CPU: 533.561, 0.00309874/step Wall: 533.561, 0.00309874/step, 0.28474 hours remaining, 237.957031 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: 169200 3959.7565 20597.4714 14803.0007 227.8987 -203047.9501 3296.7142 110.2787 0.0000 52123.3862 -107929.4437 299.5538 -160052.8299 -107565.6130 299.3823 72.9008 98.0404 767485.7122 -30.7850 -30.5759 PRESSURE: 169240 -107.266 48.5574 -98.3618 59.8979 362.173 50.6121 -78.8757 31.8455 -67.4059 GPRESSURE: 169240 -71.977 66.4697 -107.994 125.72 375.494 136.394 65.7202 60.9622 -45.7732 PRESSAVG: 169240 -15.6674 -13.9969 31.5917 0.937712 167.577 91.0819 53.8995 19.2383 0.839656 GPRESSAVG: 169240 -11.9089 -13.5972 35.4615 17.6845 166.378 99.8968 54.6385 19.0728 -2.09278 TIMING: 169240 CPU: 533.684, 0.00308494/step Wall: 533.684, 0.00308494/step, 0.283437 hours remaining, 237.957031 MB of memory in use. ENERGY: 169240 3993.8567 20559.5328 14838.6407 263.1159 -203029.2371 3235.6404 115.2873 0.0000 52150.3455 -107872.8178 299.7088 -160023.1633 -107504.3921 299.7035 62.5005 85.9147 766433.4433 50.9165 50.7923 PRESSURE: 169280 21.248 8.84634 189.076 9.1049 -174.067 38.102 189.645 108.897 -416.748 GPRESSURE: 169280 31.7447 47.4254 109.12 -56.3805 -139.744 9.71965 184.722 103.846 -387.638 PRESSAVG: 169280 -45.361 6.8282 -37.9173 15.3376 49.0551 -27.7536 -33.1378 4.24687 -24.288 GPRESSAVG: 169280 -52.5204 7.29307 -32.7091 14.0227 56.1962 -23.2151 -48.1297 -3.16822 -23.0257 TIMING: 169280 CPU: 533.809, 0.00311413/step Wall: 533.809, 0.00311413/step, 0.286084 hours remaining, 237.957031 MB of memory in use. ENERGY: 169280 3956.3007 20558.7498 14889.1651 254.5524 -202326.4260 2691.2704 112.1086 0.0000 52042.0793 -107822.1997 299.0865 -159864.2791 -107456.1777 299.8408 -189.8558 -165.2126 768993.6442 -6.8646 -6.4500 PRESSURE: 169320 -195.042 -20.3537 -38.149 -24.1907 15.4625 -239.112 -54.6977 -105.103 -346.852 GPRESSURE: 169320 -155.745 53.5584 34.6732 -1.11024 -1.24086 -307.831 21.1898 22.4133 -307.79 PRESSAVG: 169320 -42.7751 34.7055 85.2354 25.8363 2.91735 -28.4513 67.62 87.9391 -34.0361 GPRESSAVG: 169320 -37.382 32.5837 70.3799 19.3879 -4.94929 -31.7777 75.5675 95.6268 -31.129 TIMING: 169320 CPU: 533.932, 0.00307024/step Wall: 533.932, 0.00307024/step, 0.282019 hours remaining, 237.957031 MB of memory in use. ENERGY: 169320 4045.5180 20644.2030 14728.7963 257.1509 -202426.4783 2838.0271 117.3687 0.0000 52050.4231 -107744.9912 299.1345 -159795.4143 -107387.8074 299.5983 -175.4772 -154.9253 769280.3602 -24.6313 -24.4868 PRESSURE: 169360 115.774 118.84 8.21469 122.582 -240.407 -159.645 36.2705 -53.7119 -161.192 GPRESSURE: 169360 106.457 -10.5287 0.0469034 56.4154 -157.913 -163.24 52.0271 -24.77 -168.327 PRESSAVG: 169360 -16.5411 28.8382 -17.1924 34.3674 -5.88342 -237.898 -6.81133 -117.645 26.6118 GPRESSAVG: 169360 -18.7679 33.5799 -8.93432 30.8979 3.30365 -236.61 -1.6813 -122.89 19.9251 TIMING: 169360 CPU: 534.054, 0.00307142/step Wall: 534.054, 0.00307142/step, 0.282093 hours remaining, 237.957031 MB of memory in use. ENERGY: 169360 4098.2722 20731.1733 14807.4240 241.4161 -202849.2860 3090.9992 122.9597 0.0000 51983.7528 -107773.2886 298.7513 -159757.0414 -107407.6041 299.7676 -95.2749 -73.2612 768180.0876 1.3958 1.4869 PRESSURE: 169400 -350.695 83.7258 -42.6045 111.361 -268.829 -15.2713 -44.8262 -38.1108 -255.657 GPRESSURE: 169400 -269.569 116.545 3.34659 119.884 -290.676 16.6034 -10.6298 -110.444 -238.05 PRESSAVG: 169400 -68.7627 8.35716 -14.7771 20.3318 -15.1335 14.8638 -0.972345 67.3681 46.3305 GPRESSAVG: 169400 -62.6707 -1.17102 -15.9253 28.4297 -21.9808 15.7068 -14.1343 54.4426 47.5373 TIMING: 169400 CPU: 534.178, 0.00307778/step Wall: 534.178, 0.00307778/step, 0.282642 hours remaining, 237.957031 MB of memory in use. ENERGY: 169400 4065.7120 20534.6115 14846.0854 251.2572 -202989.2815 3142.0464 108.5140 0.0000 52302.2572 -107738.7978 300.5818 -160041.0550 -107381.2323 300.1568 -291.7271 -266.0984 767836.7034 -12.5219 -12.3714 PRESSURE: 169440 -191.626 65.008 39.1854 81.356 -59.1652 226.205 36.4549 80.5895 -123.215 GPRESSURE: 169440 -225.51 74.4652 77.588 -12.1097 142.212 163.408 18.8349 121.646 -215.801 PRESSAVG: 169440 -87.0278 39.1113 -11.1156 72.2284 27.3469 30.5619 -16.2222 -67.8466 -3.27292 GPRESSAVG: 169440 -87.8563 46.8387 -18.1147 69.8196 35.3974 27.4486 -2.41158 -58.5356 -11.3786 TIMING: 169440 CPU: 534.301, 0.00308784/step Wall: 534.301, 0.00308784/step, 0.283533 hours remaining, 237.957031 MB of memory in use. ENERGY: 169440 4007.8998 20726.4897 14792.7280 246.9858 -203114.3290 3381.7914 107.8364 0.0000 52174.8666 -107675.7314 299.8497 -159850.5980 -107325.0961 300.3591 -124.6686 -99.6997 767898.1070 -20.9846 -21.2792 PRESSURE: 169480 -252.598 41.772 109.921 42.2719 66.9964 10.5356 85.4956 -138.764 -115.685 GPRESSURE: 169480 -117.147 75.6253 117.99 85.4337 -55.8478 8.06166 174.111 -80.6173 -47.478 PRESSAVG: 169480 16.7557 106.786 82.0639 107.959 -8.58474 151.989 73.1421 -9.47655 70.7403 GPRESSAVG: 169480 15.2293 103.202 89.9758 103.072 -12.4839 155.701 71.5321 -9.38294 77.0698 TIMING: 169480 CPU: 534.425, 0.00310177/step Wall: 534.425, 0.00310177/step, 0.284777 hours remaining, 237.957031 MB of memory in use. ENERGY: 169480 4027.7537 20761.3311 14807.3656 241.4409 -202803.5674 3224.6554 113.7286 0.0000 52001.6082 -107625.6837 298.8540 -159627.2920 -107270.4472 300.2255 -100.4288 -73.4909 768202.0235 26.3038 26.6051 PRESSURE: 169520 29.5372 -16.5653 -243.138 -43.2646 -105.07 -2.68683 -272.381 -19.985 -73.2673 GPRESSURE: 169520 35.6882 12.5424 -335.107 -28.2048 -33.0626 -53.1876 -201.934 -51.8138 -84.7375 PRESSAVG: 169520 -40.1842 -26.8113 -20.6916 -38.9628 44.89 159.083 -52.6854 79.4008 16.9108 GPRESSAVG: 169520 -42.5337 -29.7232 -25.0664 -30.2081 47.4392 156.688 -52.8944 78.1337 16.6328 TIMING: 169520 CPU: 534.548, 0.0030689/step Wall: 534.548, 0.0030689/step, 0.281725 hours remaining, 237.957031 MB of memory in use. ENERGY: 169520 3998.9440 20759.9305 14782.5044 249.8781 -202907.6010 3143.1475 130.4067 0.0000 52229.7377 -107613.0519 300.1650 -159842.7896 -107249.6401 300.3182 -49.6001 -27.3706 767600.5243 7.2055 7.1795 PRESSURE: 169560 23.0302 -30.303 128.909 -74.2587 -275.226 10.4965 113.912 40.3321 283.77 GPRESSURE: 169560 54.3607 -48.2561 116.864 -96.7056 -240.721 5.14494 91.094 127.968 319.186 PRESSAVG: 169560 -15.2577 37.0384 -22.2243 2.19079 82.4957 34.9289 -33.1823 43.033 -6.7163 GPRESSAVG: 169560 -11.7877 34.7382 -25.0592 9.97024 78.4094 32.0993 -32.0017 47.4975 -4.98161 TIMING: 169560 CPU: 534.671, 0.00308609/step Wall: 534.671, 0.00308608/step, 0.283268 hours remaining, 237.957031 MB of memory in use. ENERGY: 169560 3995.8477 20664.9514 14767.0195 251.0917 -202748.9999 3035.6685 129.8305 0.0000 52236.8315 -107667.7592 300.2058 -159904.5907 -107305.0116 300.2772 10.5247 44.2752 767361.7495 20.1739 20.5467 PRESSURE: 169600 -399.33 54.4389 206.022 75.8951 -22.2112 -76.5049 164.616 -30.5334 154.378 GPRESSURE: 169600 -361.477 51.2984 135.359 95.2806 3.39422 -105.698 169.69 -57.0986 168.465 PRESSAVG: 169600 -103.235 35.6899 49.018 16.8774 69.2275 -39.1992 18.6213 2.04605 66.5397 GPRESSAVG: 169600 -101.728 37.5294 54.1973 10.1033 71.444 -45.5975 20.3223 0.499408 63.252 TIMING: 169600 CPU: 534.795, 0.00308864/step Wall: 534.795, 0.00308863/step, 0.283468 hours remaining, 237.957031 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: 169600 3981.4882 20619.0906 14840.5876 245.0003 -202691.1398 2997.7798 116.9216 0.0000 52172.1208 -107718.1508 299.8339 -159890.2717 -107368.6542 299.9708 -89.0544 -63.2060 766883.9923 10.8442 10.9892 PRESSURE: 169640 189.728 -109.97 64.8144 -26.6925 -200.584 -44.7501 1.16319 57.8153 -604.995 GPRESSURE: 169640 119.171 -81.4885 96.9181 15.1695 -145.516 -12.3974 54.2079 72.0694 -501.835 PRESSAVG: 169640 90.8552 -106.689 107.094 -47.8819 54.0706 -177.225 46.799 -103.349 -35.5683 GPRESSAVG: 169640 86.9609 -104.069 108.084 -47.5654 59.0271 -168.684 36.8019 -97.9906 -36.8051 TIMING: 169640 CPU: 534.919, 0.00310191/step Wall: 534.919, 0.00310191/step, 0.284652 hours remaining, 237.957031 MB of memory in use. ENERGY: 169640 3973.8260 20556.9576 14821.6017 243.4498 -202548.1988 2835.8842 106.1249 0.0000 52341.0582 -107669.2965 300.8048 -160010.3547 -107304.4697 300.1967 -205.2835 -176.0598 766975.3828 36.4525 36.3943 PRESSURE: 169680 126.762 11.4768 277.374 115.164 38.7241 -144.928 245.871 -28.7965 -19.4826 GPRESSURE: 169680 254.766 105.615 249.203 244.95 24.0417 -208.468 341.88 -38.9341 -52.6783 PRESSAVG: 169680 53.6857 -30.8961 90.9309 69.1988 -120.545 -72.9472 40.7886 34.0628 -98.7554 GPRESSAVG: 169680 55.9678 -28.556 85.7224 69.9536 -126.501 -78.1431 52.2755 28.9769 -94.9866 TIMING: 169680 CPU: 535.043, 0.00308893/step Wall: 535.043, 0.00308893/step, 0.283426 hours remaining, 237.957031 MB of memory in use. ENERGY: 169680 4003.2157 20513.5641 14836.5019 253.6803 -202933.7074 3176.5374 115.9621 0.0000 52325.0898 -107709.1562 300.7130 -160034.2460 -107345.8248 300.2433 48.6677 75.3765 767160.8295 -55.2048 -55.1734 PRESSURE: 169720 0.493894 198.018 164.969 246.151 -222.529 -112.933 171.109 17.6685 -245.216 GPRESSURE: 169720 5.7773 49.8732 146.297 222.403 -118.222 -53.4548 245.676 136.591 -257.696 PRESSAVG: 169720 194.221 11.5711 126.802 94.1467 -71.2297 -119.017 116.597 3.6685 8.16187 GPRESSAVG: 169720 192.914 1.00331 126.372 95.9706 -70.7524 -116.173 109.372 11.6763 8.19069 TIMING: 169720 CPU: 535.165, 0.00307158/step Wall: 535.165, 0.00307157/step, 0.2818 hours remaining, 237.957031 MB of memory in use. ENERGY: 169720 4071.7808 20567.5329 14808.6498 260.7089 -202850.3882 3137.1201 119.3588 0.0000 52253.5901 -107631.6468 300.3021 -159885.2369 -107265.5631 300.6906 -155.7502 -123.3802 766507.2797 43.7178 43.4508 PRESSURE: 169760 -98.5699 94.9907 -163.868 98.4992 -85.8614 -128.99 -146.072 -58.4545 135.767 GPRESSURE: 169760 -54.5396 -11.1195 -171.876 27.5661 -82.541 -120.196 -174.069 -143.235 167.157 PRESSAVG: 169760 -37.6082 -49.8924 -33.9071 -27.7669 78.1811 -46.6961 -14.3517 57.9573 -20.3032 GPRESSAVG: 169760 -45.077 -44.0056 -29.2343 -28.6601 81.9034 -48.7951 -11.454 48.6861 -17.6902 TIMING: 169760 CPU: 535.289, 0.00309135/step Wall: 535.289, 0.00309135/step, 0.283579 hours remaining, 237.957031 MB of memory in use. ENERGY: 169760 4112.7811 20469.2026 14842.1999 257.9404 -202693.0438 3019.4183 118.9939 0.0000 52218.5956 -107653.9121 300.1010 -159872.5077 -107288.1318 300.2001 -16.2213 10.0256 765775.6436 6.7566 6.3787 PRESSURE: 169800 -178.972 -153.168 55.9845 -172.82 65.4008 -133.117 117.091 -130.979 -121.659 GPRESSURE: 169800 -141.526 -189.723 67.79 -43.4169 40.5721 -152.691 55.7806 -20.7091 -85.0578 PRESSAVG: 169800 -64.5356 6.59015 38.6459 -5.88394 -27.3862 -101.339 83.769 -57.9786 -2.28524 GPRESSAVG: 169800 -52.3316 8.662 33.3849 -12.7026 -37.3265 -98.2615 78.8362 -52.9238 -3.53406 TIMING: 169800 CPU: 535.412, 0.00308605/step Wall: 535.412, 0.00308605/step, 0.28306 hours remaining, 237.957031 MB of memory in use. ENERGY: 169800 3955.1290 20785.9667 14740.5226 251.6384 -202332.8493 2753.4392 116.8095 0.0000 52129.9508 -107599.3931 299.5915 -159729.3438 -107229.0525 299.9402 -78.4102 -62.0039 767131.7398 -31.4023 -31.0641 PRESSURE: 169840 -13.2495 74.0697 -26.429 76.6034 -31.3961 322.153 21.0194 204.847 -154.484 GPRESSURE: 169840 38.2842 -13.4472 -2.25398 57.7588 -66.0116 349.398 127.587 155.628 -87.1774 PRESSAVG: 169840 56.2152 -39.136 149.71 -46.576 76.9152 108.913 189.705 45.5374 -36.2831 GPRESSAVG: 169840 46.5015 -39.1833 156.838 -45.7796 85.9353 102.27 190.54 43.7392 -36.8053 TIMING: 169840 CPU: 535.536, 0.00309633/step Wall: 535.536, 0.00309633/step, 0.283968 hours remaining, 237.957031 MB of memory in use. ENERGY: 169840 3988.1219 20656.0439 14689.9954 233.9621 -202494.5148 2880.2626 121.0517 0.0000 52266.9111 -107658.1663 300.3787 -159925.0774 -107285.4670 299.6806 -66.3765 -38.3016 766690.8517 32.2824 31.8772 PRESSURE: 169880 -115.812 -220.431 1.32022 -225.12 103.01 193.638 55.1455 84.1336 -105.404 GPRESSURE: 169880 -61.9003 -99.5887 13.5933 -43.5732 147.296 216.948 54.9623 87.0765 -115.503 PRESSAVG: 169880 -41.3295 44.1072 -57.8331 39.0395 120.938 126.873 -4.2987 4.43991 -43.5988 GPRESSAVG: 169880 -36.214 48.7594 -57.0737 31.8284 118.478 132.352 4.52554 8.48812 -44.3748 TIMING: 169880 CPU: 535.659, 0.00306728/step Wall: 535.659, 0.00306728/step, 0.281269 hours remaining, 237.957031 MB of memory in use. ENERGY: 169880 3967.3515 20606.9164 14743.3159 254.2297 -202350.6542 2959.8908 110.7913 0.0000 52011.4085 -107696.7499 298.9103 -159708.1585 -107323.9035 299.8960 -39.4019 -10.0358 766330.6808 12.0032 12.6298 PRESSURE: 169920 -43.2803 -117.683 50.2809 -120.183 -156.816 236.286 51.0816 203.16 -333.69 GPRESSURE: 169920 -14.0768 -193.187 89.4104 -28.1499 -150.151 130.788 52.8897 187.335 -281.1 PRESSAVG: 169920 -3.84803 48.8915 96.6178 36.6236 -101.699 112.769 130.032 24.1365 76.8194 GPRESSAVG: 169920 -10.5263 54.1194 87.2676 44.8969 -101.295 114.933 126.589 10.8065 81.5711 TIMING: 169920 CPU: 535.781, 0.00305849/step Wall: 535.781, 0.00305849/step, 0.28043 hours remaining, 237.957031 MB of memory in use. ENERGY: 169920 4011.4535 20623.1591 14755.7587 258.7028 -202330.2510 2881.1488 113.5600 0.0000 52052.2946 -107634.1735 299.1453 -159686.4681 -107278.7749 300.0477 -177.9287 -148.4424 768001.1544 -9.5760 -10.0835 PRESSURE: 169960 29.6641 204.677 218.42 213.918 -104.736 -125.1 147.329 -124.441 87.48 GPRESSURE: 169960 114.187 181.306 218.054 159.587 -55.1912 -209.734 82.055 -218.1 31.4356 PRESSAVG: 169960 103.81 24.0388 75.2483 30.8673 -29.8053 26.4189 34.9463 34.3566 -55.224 GPRESSAVG: 169960 111.418 20.5051 74.3366 17.4976 -27.6249 23.1561 35.2597 38.7672 -64.9807 TIMING: 169960 CPU: 535.905, 0.00308794/step Wall: 535.905, 0.00308794/step, 0.283095 hours remaining, 237.957031 MB of memory in use. ENERGY: 169960 3987.6341 20418.4596 14785.0079 235.2726 -202626.3890 3249.1263 111.2710 0.0000 52206.7668 -107632.8507 300.0330 -159839.6175 -107277.2225 299.7952 4.1359 30.1439 766397.3688 6.2603 6.2707 WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 170000 -360.756 103.069 -23.3706 130.292 59.7661 18.1393 -107.439 -23.4277 -220.505 GPRESSURE: 170000 -297.014 9.18033 -15.9164 318.536 -7.32871 58.1901 -73.3529 5.90045 -161.523 PRESSAVG: 170000 78.9795 -96.6404 158.991 -79.8352 12.0352 -7.94773 83.1326 -51.7653 21.7682 GPRESSAVG: 170000 74.4446 -95.9254 164.575 -59.0078 9.44327 -8.83576 73.4573 -41.7439 27.703 TIMING: 170000 CPU: 536.07, 0.00412117/step Wall: 536.07, 0.00412117/step, 0.377774 hours remaining, 237.957031 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: 170000 4046.9089 20532.8025 14841.5966 253.6680 -201986.7956 2746.5327 107.6288 0.0000 51793.1872 -107664.4708 297.6562 -159457.6580 -107305.2063 299.7236 -173.8317 -155.2887 767783.2498 37.5943 37.1969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 PRESSURE: 170040 362.072 -168.792 -64.9219 -166.872 62.6519 -86.294 -125.689 -123.232 49.6494 GPRESSURE: 170040 377.515 -106.857 -31.4015 -110.535 145.912 -90.3291 -40.2711 -126.388 40.5762 PRESSAVG: 170040 -49.5753 -46.8507 51.4505 -30.374 -98.1693 63.2601 -38.7797 35.2583 -41.967 GPRESSAVG: 170040 -49.0545 -48.7738 51.476 -36.6791 -97.5803 61.2289 -30.2514 35.4748 -42.1688 TIMING: 170040 CPU: 536.197, 0.00319324/step Wall: 536.197, 0.00319324/step, 0.292678 hours remaining, 237.957031 MB of memory in use. ENERGY: 170040 3939.5819 20648.2766 14797.9677 239.6613 -202637.8443 3060.8842 111.5091 0.0000 52125.5944 -107714.3690 299.5665 -159839.9634 -107353.0806 299.5852 158.1246 188.0011 766232.5767 -63.2372 -62.9345 PRESSURE: 170080 -18.0864 286.922 353.498 259.741 280.182 55.9979 301.671 38.2231 271.172 GPRESSURE: 170080 8.67938 207.036 379.808 234.16 236.079 -5.15926 236.957 -163.377 364.504 PRESSAVG: 170080 71.4851 -33.39 287.378 -42.0931 79.4575 70.1458 236.615 35.8987 8.16027 GPRESSAVG: 170080 75.1282 -25.5803 285.416 -54.3534 80.1618 65.4234 232.078 30.3212 6.11496 TIMING: 170080 CPU: 536.321, 0.0030898/step Wall: 536.321, 0.0030898/step, 0.283163 hours remaining, 237.957031 MB of memory in use. ENERGY: 170080 3925.7114 20743.2452 14746.3622 245.7093 -202432.3092 2668.5139 111.9972 0.0000 52188.9400 -107801.8301 299.9306 -159990.7701 -107447.0065 300.1002 177.7560 203.0873 766564.5425 53.0343 53.8016 PRESSURE: 170120 -6.95809 -27.5935 82.4245 -52.2778 38.6822 65.8266 45.7014 50.3471 443.13 GPRESSURE: 170120 20.105 22.138 3.12327 -15.2112 125.644 90.2947 130.958 88.1468 407.063 PRESSAVG: 170120 -78.9353 13.2458 143.824 -19.232 37.5331 42.9951 109.644 20.9511 -29.6898 GPRESSAVG: 170120 -83.3037 0.928361 148.77 -9.90175 37.5118 51.4845 115.264 11.8627 -27.0368 TIMING: 170120 CPU: 536.445, 0.00309151/step Wall: 536.445, 0.00309151/step, 0.283286 hours remaining, 237.957031 MB of memory in use. ENERGY: 170120 3893.2748 20586.7127 14773.0628 267.7751 -202428.0329 2775.4858 109.8117 0.0000 52192.8621 -107829.0479 299.9531 -160021.9100 -107469.9415 300.0063 158.2848 184.2707 766534.2046 -23.6973 -24.2763 PRESSURE: 170160 203.682 14.2214 262.517 53.723 -122.363 -141.373 220.47 -94.7859 217.993 GPRESSURE: 170160 210.882 95.0762 209.831 27.2584 -71.8748 -111.382 208.394 -67.9926 239.54 PRESSAVG: 170160 -53.5683 11.9339 113.3 13.2646 -71.7731 -70.8279 63.6878 -45.6378 69.3237 GPRESSAVG: 170160 -43.1381 13.5068 111.377 11.4559 -79.7218 -67.6445 61.1512 -37.6304 68.3333 TIMING: 170160 CPU: 536.568, 0.00308577/step Wall: 536.568, 0.00308578/step, 0.282726 hours remaining, 237.957031 MB of memory in use. ENERGY: 170160 3991.8656 20536.9526 14831.4240 234.8085 -202610.9921 3046.3816 116.0756 0.0000 52088.7430 -107764.7411 299.3547 -159853.4841 -107414.8053 299.5974 99.7707 126.1824 766335.0281 -18.6726 -18.1755 PRESSURE: 170200 -53.6493 -211.783 -38.6321 -84.6596 -146.581 -55.0681 -68.3342 3.87522 202.578 GPRESSURE: 170200 9.10436 -130.491 4.4106 -126.649 -112.891 -112.19 -125.941 -30.3845 200.34 PRESSAVG: 170200 1.04388 -96.361 82.4692 -8.75009 2.54812 -94.328 46.5566 -39.67 34.8704 GPRESSAVG: 170200 -4.58905 -95.9952 73.8927 -11.1905 6.29635 -100.15 56.7794 -32.4737 35.4543 TIMING: 170200 CPU: 536.692, 0.0030908/step Wall: 536.692, 0.0030908/step, 0.283151 hours remaining, 237.957031 MB of memory in use. ENERGY: 170200 3962.4174 20499.3735 14747.4907 245.7574 -202523.2577 2911.0462 120.2106 0.0000 52257.7057 -107779.2562 300.3258 -160036.9619 -107419.1689 299.9503 0.7826 32.1843 766667.6226 12.8208 12.3872 PRESSURE: 170240 64.4093 -93.0332 -298.782 37.1517 -348.186 -80.3455 -301.937 -24.9552 -259.912 GPRESSURE: 170240 63.3805 -26.4925 -382.37 -50.725 -263.809 -13.7297 -272.54 -70.7892 -271.345 PRESSAVG: 170240 56.5916 -112.469 -90.4017 18.3687 -81.3694 -86.9462 -103.244 -21.7617 -49.6673 GPRESSAVG: 170240 56.7058 -97.9498 -85.3451 13.5112 -80.5332 -87.4217 -110.779 -19.0345 -49.4949 TIMING: 170240 CPU: 536.814, 0.00306593/step Wall: 536.814, 0.00306593/step, 0.280839 hours remaining, 237.957031 MB of memory in use. ENERGY: 170240 3934.8155 20660.2505 14839.4466 243.6402 -202438.5958 2683.7747 121.5721 0.0000 52135.9457 -107819.1505 299.6260 -159955.0962 -107453.4925 299.6321 -181.2297 -157.2581 767763.4641 -24.8151 -24.4408 PRESSURE: 170280 -306.309 -131.33 224.532 -44.0414 -236.055 -200.656 239.787 -120.636 -160.307 GPRESSURE: 170280 -331.932 -0.783143 225.468 39.0865 -177.242 -117.723 66.3804 -120.443 -119.686 PRESSAVG: 170280 54.2054 -31.583 -10.5012 83.5865 -98.0018 -50.1946 -4.81483 30.8997 -24.1539 GPRESSAVG: 170280 55.2422 -53.3931 -3.30166 94.246 -96.7384 -47.1564 -15.261 17.0643 -27.7274 TIMING: 170280 CPU: 536.937, 0.00306675/step Wall: 536.937, 0.00306675/step, 0.28088 hours remaining, 237.957031 MB of memory in use. ENERGY: 170280 3979.7744 20562.2949 14794.3163 260.1987 -202470.5468 2665.2997 130.3701 0.0000 52275.5559 -107802.7368 300.4283 -160078.2927 -107446.0453 299.7243 -234.2239 -209.6200 767256.9648 -22.6501 -23.0745 PRESSURE: 170320 -278.247 74.7365 -108.551 92.2263 -189.872 -8.26511 -97.9823 38.538 -24.473 GPRESSURE: 170320 -176.94 60.4438 -118.599 130.954 -167.323 -46.5388 -10.5849 28.1233 -74.6121 PRESSAVG: 170320 -35.0196 16.5622 -4.09638 67.7538 98.5377 -115.775 10.4498 -55.8224 45.5995 GPRESSAVG: 170320 -37.4191 18.6895 -11.4858 64.8307 98.7638 -109.814 24.9145 -50.989 47.7472 TIMING: 170320 CPU: 537.06, 0.00308167/step Wall: 537.06, 0.00308167/step, 0.282213 hours remaining, 237.957031 MB of memory in use. ENERGY: 170320 3970.9772 20496.4194 14853.0488 260.1545 -202502.8023 2801.5325 124.2116 0.0000 52283.7369 -107712.7215 300.4754 -159996.4584 -107347.2688 300.5021 -164.1970 -139.6248 767708.3620 36.3725 36.3640 PRESSURE: 170360 179.479 181.958 -242.851 129.807 -228.968 52.1702 -214.595 47.8726 -209.701 GPRESSURE: 170360 168.734 176.933 -265.61 78.4121 -271.176 86.0435 -76.2865 79.2366 -74.5567 PRESSAVG: 170360 63.6142 12.0257 -74.0037 -7.75589 -35.4258 -19.6968 -62.6033 7.85722 0.341591 GPRESSAVG: 170360 63.5391 20.5621 -70.3714 -4.90757 -35.3727 -32.7505 -65.4107 18.3472 0.163471 TIMING: 170360 CPU: 537.184, 0.00308414/step Wall: 537.184, 0.00308414/step, 0.282404 hours remaining, 237.957031 MB of memory in use. ENERGY: 170360 3971.9297 20531.6754 14806.6378 262.7416 -202566.3837 2920.5550 114.2314 0.0000 52353.7377 -107604.8752 300.8776 -159958.6128 -107230.9608 300.3284 -86.3966 -58.9994 767913.1658 9.5100 9.4433 PRESSURE: 170400 100.105 -100.805 -121.612 -188.889 237.734 -37.4851 -84.843 -110.32 -5.35693 GPRESSURE: 170400 174.294 -119.98 -122.154 -78.7312 323.858 -78.7437 -157.902 -23.2505 -99.2031 PRESSAVG: 170400 24.0929 122.739 -91.0068 52.2815 17.8165 50.7086 -60.9098 3.48135 63.0171 GPRESSAVG: 170400 25.7014 116.994 -91.1563 49.4846 19.3819 58.5619 -60.761 -10.9912 59.3618 TIMING: 170400 CPU: 537.307, 0.00307485/step Wall: 537.307, 0.00307485/step, 0.28152 hours remaining, 237.957031 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: 170400 3989.5610 20592.7711 14847.5884 258.1329 -202691.1254 3058.0729 116.5018 0.0000 52307.9706 -107520.5267 300.6146 -159828.4973 -107157.8313 300.3245 110.8275 132.9830 766697.4455 34.9755 34.8150 PRESSURE: 170440 -31.8553 -8.82541 21.915 -77.2391 -171.531 -116.524 24.8461 -222.765 -362.835 GPRESSURE: 170440 -40.322 114.29 -10.9675 4.62465 -220.403 -114.889 -10.5301 -190.674 -225.796 PRESSAVG: 170440 33.1108 128.418 93.8294 49.8665 -35.6856 -17.6296 115.351 -98.6432 -52.2889 GPRESSAVG: 170440 29.2095 123.843 95.7177 63.2613 -42.1334 -17.904 112.901 -96.7114 -43.0421 TIMING: 170440 CPU: 537.429, 0.00306931/step Wall: 537.429, 0.00306931/step, 0.280978 hours remaining, 237.957031 MB of memory in use. ENERGY: 170440 3981.2920 20561.3860 14851.9395 281.4365 -202344.3604 2834.7932 126.5308 0.0000 52106.8217 -107600.1607 299.4586 -159706.9824 -107245.2774 300.7417 -188.7404 -162.1736 767609.9184 -18.2879 -18.6553 PRESSURE: 170480 -140.112 42.433 254.122 32.7181 -110.861 116.093 205.168 40.8415 -245.883 GPRESSURE: 170480 -149.178 20.6742 253.166 -15.992 14.0056 90.7016 195.219 -77.7808 -283.177 PRESSAVG: 170480 74.1764 8.72733 -91.9899 -34.6043 40.9709 41.4462 -115.136 -63.0761 7.88238 GPRESSAVG: 170480 68.3381 12.8997 -90.5784 -48.5986 45.5676 33.925 -114.636 -58.1482 7.89528 TIMING: 170480 CPU: 537.553, 0.00308392/step Wall: 537.553, 0.00308392/step, 0.282282 hours remaining, 237.957031 MB of memory in use. ENERGY: 170480 3980.2233 20505.9111 14844.5647 265.4081 -202536.1488 3013.0362 110.3030 0.0000 52141.1631 -107675.5392 299.6560 -159816.7024 -107313.8395 300.8945 -165.6185 -139.4498 767511.4458 41.0099 40.6003 PRESSURE: 170520 10.0644 -227.349 42.1153 -188.711 -43.4485 5.98629 -15.4231 -68.6484 -117.406 GPRESSURE: 170520 27.8328 -201.561 145.733 -221.595 -42.6794 39.406 -65.009 -60.2223 -52.9529 PRESSAVG: 170520 -7.85969 -70.6343 28.9187 -61.7644 -23.9878 -29.619 -34.735 -101.397 -32.8996 GPRESSAVG: 170520 6.71736 -68.8011 28.6512 -48.3811 -28.8174 -20.3724 -36.3714 -98.1843 -43.1255 TIMING: 170520 CPU: 537.676, 0.00308931/step Wall: 537.676, 0.00308931/step, 0.282741 hours remaining, 237.957031 MB of memory in use. ENERGY: 170520 3960.6007 20507.4560 14801.7822 240.3385 -202283.2065 2941.7840 110.0400 0.0000 52081.7942 -107639.4109 299.3148 -159721.2050 -107284.8072 299.8577 -50.2633 -22.5998 767489.8642 -21.5824 -21.7418 PRESSURE: 170560 307.325 -141.512 -277.454 -61.4804 370.051 108.077 -318.41 31.0395 341.777 GPRESSURE: 170560 354.042 -223.592 -205.941 -85.1478 394.96 13.1989 -395.548 11.6372 347.821 PRESSAVG: 170560 99.641 -146.942 -29.9473 -83.5894 -18.7251 13.4871 -83.7179 -59.3192 28.5162 GPRESSAVG: 170560 97.311 -151.609 -38.8009 -103.614 -18.7505 10.1649 -76.0136 -69.601 32.5653 TIMING: 170560 CPU: 537.8, 0.00307886/step Wall: 537.8, 0.00307886/step, 0.281749 hours remaining, 237.957031 MB of memory in use. ENERGY: 170560 3954.8592 20487.0695 14799.0775 263.8194 -203132.2386 3640.1056 118.5095 0.0000 52309.3271 -107559.4708 300.6224 -159868.7979 -107186.1450 300.7396 339.7177 365.6078 766184.6966 36.4774 37.0419 PRESSURE: 170600 -30.54 -214.835 102.745 -124.083 118.436 177.418 95.1229 116.909 105.073 GPRESSURE: 170600 34.6117 -113.61 94.3471 -57.5395 103.731 56.6072 62.0061 140.923 134.248 PRESSAVG: 170600 -95.9235 -118.043 -45.701 -28.0582 62.0778 68.847 -56.0031 -0.589868 -15.0887 GPRESSAVG: 170600 -95.2945 -120.232 -39.341 -11.7803 65.9304 58.4996 -60.0505 8.62929 -19.9827 TIMING: 170600 CPU: 537.922, 0.00306382/step Wall: 537.922, 0.00306382/step, 0.28034 hours remaining, 237.957031 MB of memory in use. ENERGY: 170600 4012.1442 20514.9292 14825.8935 249.3271 -202501.5718 3065.6853 110.7415 0.0000 52132.8362 -107590.0148 299.6081 -159722.8509 -107228.7548 300.2595 64.3230 90.8638 767958.2274 -16.3115 -16.4489 PRESSURE: 170640 -117.852 -87.3175 -226.221 23.7992 27.0493 -52.9533 -230.233 -102.867 184.37 GPRESSURE: 170640 -107.067 -114.17 -143.549 19.3204 28.7544 -20.6418 -128.254 54.6002 247.783 PRESSAVG: 170640 123.216 6.72457 -125.006 106.656 -77.4766 39.2925 -135.37 -23.3277 28.8734 GPRESSAVG: 170640 117.149 13.13 -128.084 99.7372 -74.6166 51.33 -145.133 -18.7047 31.4436 TIMING: 170640 CPU: 538.046, 0.00310604/step Wall: 538.046, 0.00310603/step, 0.284168 hours remaining, 237.957031 MB of memory in use. ENERGY: 170640 4016.6989 20491.3407 14817.5606 236.8016 -202560.7433 3071.4597 111.9128 0.0000 52152.0915 -107662.8774 299.7188 -159814.9689 -107306.0354 299.9197 31.1892 56.4901 767473.4418 24.8708 24.6586 PRESSURE: 170680 17.5251 -6.60532 -217.314 65.2194 -95.1316 -180.246 -210.456 -193.002 232.157 GPRESSURE: 170680 42.4678 -47.8499 -263.75 164.665 17.6323 -204.535 -222.785 -231.858 175.173 PRESSAVG: 170680 -17.9193 -86.7882 -63.5576 7.35106 0.285927 -30.5985 -61.9622 -70.4492 -2.9288 GPRESSAVG: 170680 -14.7498 -84.6784 -53.2612 12.9187 -3.05595 -34.7599 -48.8491 -77.0107 -3.91844 TIMING: 170680 CPU: 538.17, 0.00308381/step Wall: 538.17, 0.00308381/step, 0.2821 hours remaining, 237.957031 MB of memory in use. ENERGY: 170680 3947.7669 20654.6739 14808.2767 263.9842 -202581.2398 3036.9288 117.9210 0.0000 52072.9106 -107678.7777 299.2637 -159751.6883 -107318.3940 299.5807 51.5167 78.4244 767469.1428 -6.8541 -7.2414 PRESSURE: 170720 54.5455 57.9519 -50.7873 118.958 242.196 151.082 -52.0492 189.474 192.348 GPRESSURE: 170720 100.148 130.408 -45.7379 -96.9269 261.917 43.5423 -48.8999 259.875 214.031 PRESSAVG: 170720 21.5872 -68.7307 -6.17656 0.830713 42.8419 -52.8871 9.21918 -29.5532 -73.3146 GPRESSAVG: 170720 19.0548 -69.6097 -12.917 -7.42312 40.8337 -46.184 -2.5509 -31.0295 -68.4402 TIMING: 170720 CPU: 538.293, 0.00308559/step Wall: 538.293, 0.00308559/step, 0.282229 hours remaining, 237.957031 MB of memory in use. ENERGY: 170720 3967.8420 20539.7234 14803.8232 254.4035 -203063.1136 3369.8922 114.1318 0.0000 52280.2381 -107733.0594 300.4552 -160013.2976 -107372.1654 300.0524 163.0297 192.0319 767250.1653 -2.9618 -2.8506 PRESSURE: 170760 133.921 33.5512 262.25 62.0226 -179.967 -119.682 228.779 -97.6489 293.263 GPRESSURE: 170760 155.456 28.4133 260.461 53.454 -147.185 -122.373 133.625 -60.1339 306.821 PRESSAVG: 170760 75.3499 -36.7778 77.038 7.17016 -62.7711 -7.78211 50.297 18.9235 69.2036 GPRESSAVG: 170760 78.4831 -37.659 77.0267 12.9801 -63.4555 -15.4619 59.3137 17.6005 66.6147 TIMING: 170760 CPU: 538.418, 0.00311449/step Wall: 538.418, 0.00311448/step, 0.284837 hours remaining, 237.957031 MB of memory in use. ENERGY: 170760 3997.2137 20545.3011 14784.6466 257.3287 -202792.3207 3168.1346 110.7757 0.0000 52253.0304 -107675.8899 300.2989 -159928.9204 -107321.3996 299.9320 82.4055 105.0307 767470.9817 27.2608 27.2141 PRESSURE: 170800 196.901 -19.7872 129.567 14.2799 -57.9535 93.6814 129.409 115.755 -191.532 GPRESSURE: 170800 200.816 24.4522 -31.215 -27.1798 15.1753 135.118 170.032 166.046 -191.13 PRESSAVG: 170800 -56.253 35.7916 110.861 60.9198 55.8092 39.4597 87.333 61.1538 35.8027 GPRESSAVG: 170800 -58.194 41.4016 107.694 59.8269 56.7977 45.6057 85.728 61.5197 37.0421 TIMING: 170800 CPU: 538.541, 0.0030906/step Wall: 538.541, 0.0030906/step, 0.282618 hours remaining, 237.957031 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: 170800 4030.4529 20591.6075 14781.5180 237.8477 -202799.2563 3196.3799 110.4784 0.0000 52235.1592 -107615.8127 300.1962 -159850.9719 -107250.7027 300.8640 -17.5282 8.2871 768452.7441 11.7863 11.8819 PRESSURE: 170840 333.983 -122.431 126.163 -54.7879 -106.635 -147.307 86.9357 -119.234 -47.8502 GPRESSURE: 170840 354.491 -157.9 261.315 -14.7937 -84.2987 -198.696 161.64 -153.807 -14.3728 PRESSAVG: 170840 88.8485 -21.4182 87.8919 32.9459 -65.1592 -67.0184 78.3152 -45.8789 -22.7752 GPRESSAVG: 170840 86.7465 -22.9261 89.5787 34.4479 -64.7981 -75.0592 81.8595 -51.8408 -20.1498 TIMING: 170840 CPU: 538.666, 0.00312504/step Wall: 538.666, 0.00312504/step, 0.285733 hours remaining, 237.957031 MB of memory in use. ENERGY: 170840 4024.4126 20627.9342 14806.5602 248.5356 -202629.4144 3130.6698 115.2124 0.0000 52070.9634 -107605.1261 299.2525 -159676.0895 -107246.4991 300.2220 59.8328 85.2730 767401.2230 0.3047 0.5995 PRESSURE: 170880 71.6494 27.5396 -55.0721 84.2557 -134.857 -39.8995 -89.2324 -15.1732 -66.3431 GPRESSURE: 170880 58.6904 -19.4932 -25.7244 78.4914 -27.6569 -82.3546 -125.482 102.665 -74.298 PRESSAVG: 170880 132.546 -34.2076 163.507 23.8522 -88.9676 -34.427 114.91 -1.03182 10.1892 GPRESSAVG: 170880 137.215 -37.8153 163.212 29.4016 -88.9199 -28.2709 110.141 16.3839 4.12834 TIMING: 170880 CPU: 538.79, 0.00308374/step Wall: 538.79, 0.00308374/step, 0.281922 hours remaining, 237.957031 MB of memory in use. ENERGY: 170880 4016.3111 20611.9984 14726.6561 266.1718 -202604.2924 3069.0707 125.9801 0.0000 52198.0047 -107590.0993 299.9827 -159788.1040 -107222.0694 300.3146 -43.1835 -14.4215 767136.7256 17.9224 17.4747 PRESSURE: 170920 220.445 -197.077 193.685 -142.077 310.835 -307.688 232.213 -330.054 29.2772 GPRESSURE: 170920 244.708 -189.623 184.546 -67.67 295.116 -245.605 244.522 -339.293 88.1547 PRESSAVG: 170920 21.0199 14.7241 67.9729 76.2494 -74.7171 -86.0213 64.1609 -88.8008 -1.0286 GPRESSAVG: 170920 20.9039 16.8243 70.3975 64.7379 -75.0988 -86.1137 48.1697 -110.375 -0.0849418 TIMING: 170920 CPU: 538.913, 0.00308082/step Wall: 538.913, 0.00308083/step, 0.281622 hours remaining, 237.957031 MB of memory in use. ENERGY: 170920 3992.3846 20495.3093 14792.4836 259.7825 -202926.4600 3107.8303 123.2495 0.0000 52483.5696 -107671.8506 301.6238 -160155.4202 -107302.8160 300.7688 186.8525 209.3264 766846.8053 -18.2419 -18.0933 PRESSURE: 170960 -74.3127 -279.433 -87.5825 -244.432 -244.833 6.26367 -25.0602 -14.3663 175.417 GPRESSURE: 170960 -13.9152 -367.949 -167.13 -233.488 -231.097 -33.5895 -23.7861 -66.138 179.137 PRESSAVG: 170960 52.1535 -27.9121 -71.3662 15.5857 -103.396 -46.0891 -9.00307 -70.6917 4.30734 GPRESSAVG: 170960 50.5607 -23.193 -73.8403 21.2652 -104.751 -48.3733 10.8638 -57.8394 5.16317 TIMING: 170960 CPU: 539.037, 0.00309844/step Wall: 539.037, 0.00309844/step, 0.283197 hours remaining, 237.957031 MB of memory in use. ENERGY: 170960 4060.2610 20451.8503 14734.5973 243.4990 -203015.3046 3183.7404 111.8125 0.0000 52478.3054 -107751.2387 301.5935 -160229.5440 -107390.6916 300.6906 -47.9094 -21.9585 767268.4111 -15.6450 -16.3423 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 132.866 -6.72139 -14.38 41.9061 -294.91 125.258 49.9751 125.132 472.626 GPRESSURE: 171000 81.5275 -17.8914 -59.0797 40.1792 -183.122 152.616 112.84 86.7496 490.499 PRESSAVG: 171000 33.1079 1.94405 -16.7161 41.4173 -20.6951 -70.7729 40.1458 -68.0195 46.7383 GPRESSAVG: 171000 37.9697 -3.36536 -8.30549 40.9794 -19.3884 -70.2128 29.5978 -64.0967 44.564 TIMING: 171000 CPU: 539.208, 0.00428434/step Wall: 539.208, 0.00428434/step, 0.391541 hours remaining, 237.957031 MB of memory in use. ENERGY: 171000 3959.6356 20468.2552 14807.8502 249.3168 -202670.8088 2976.6599 121.5095 0.0000 52347.6113 -107739.9702 300.8424 -160087.5816 -107381.4346 300.6373 103.5275 129.6349 767020.1016 19.7170 21.0484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 PRESSURE: 171040 -129.401 -64.0647 30.5443 13.8976 -135.036 -51.7243 70.4106 -146.466 205.573 GPRESSURE: 171040 -53.0773 -20.824 -67.0977 49.7179 -155.361 -66.3714 6.21986 -96.7252 218.266 PRESSAVG: 171040 63.6043 -110.45 -42.9837 -49.6275 12.1898 -6.06112 3.53138 -49.1129 39.081 GPRESSAVG: 171040 60.5035 -102.886 -47.128 -51.3913 15.1084 -6.96294 4.14539 -46.0052 37.0646 TIMING: 171040 CPU: 539.334, 0.00313515/step Wall: 539.334, 0.00313514/step, 0.286483 hours remaining, 237.957031 MB of memory in use. ENERGY: 171040 3973.1613 20426.5292 14865.4524 234.0509 -202483.8150 2785.8800 117.5955 0.0000 52335.7630 -107745.3829 300.7743 -160081.1458 -107373.2704 300.5853 -19.6212 3.2759 767520.4774 38.2917 37.5588 PRESSURE: 171080 -49.2229 -218.493 172.814 -151.906 121.689 -25.5594 179.828 -105.469 -93.0094 GPRESSURE: 171080 -16.0345 -319.533 200.847 -182.24 71.1488 -52.1838 205.193 -127.251 -0.410274 PRESSAVG: 171080 -3.84897 -66.2817 -41.7472 10.8988 -2.20769 65.693 -13.9118 -14.9276 12.0811 GPRESSAVG: 171080 -3.6905 -70.3956 -42.3329 11.6363 -11.4783 67.3055 -1.52855 -34.1186 22.2363 TIMING: 171080 CPU: 539.457, 0.00307798/step Wall: 539.457, 0.00307799/step, 0.281225 hours remaining, 237.957031 MB of memory in use. ENERGY: 171080 4029.6398 20591.0587 14786.0372 250.4259 -202810.7801 3220.2242 121.6900 0.0000 52098.8823 -107712.8220 299.4130 -159811.7043 -107346.0052 299.9822 -6.8477 18.2347 767294.0725 2.0081 2.3558 PRESSURE: 171120 74.9958 -66.9678 3.68543 -83.9673 58.3135 278.378 -14.7032 188.589 -243.207 GPRESSURE: 171120 134.271 61.1724 11.4309 -77.5127 59.4405 252.391 -7.88517 125.449 -228.495 PRESSAVG: 171120 -30.4549 -67.2094 -18.4674 -42.4898 2.07357 150.165 -9.18965 43.347 4.98779 GPRESSAVG: 171120 -25.8165 -68.2681 -29.5389 -35.519 7.70427 153.305 -13.3366 58.0847 -6.52455 TIMING: 171120 CPU: 539.58, 0.00307854/step Wall: 539.58, 0.00307854/step, 0.281242 hours remaining, 237.957031 MB of memory in use. ENERGY: 171120 3979.9411 20588.2426 14858.7902 242.2999 -202572.8807 3012.3212 118.9054 0.0000 52177.3179 -107595.0625 299.8638 -159772.3804 -107245.5496 300.8506 -36.6326 -11.5945 768161.2854 -7.7979 -8.2122 PRESSURE: 171160 -299.624 130.714 159.7 79.5371 -375.143 71.1576 71.0002 23.4468 98.1318 GPRESSURE: 171160 -331.538 97.3239 208.917 38.2024 -268.57 8.85433 80.0404 59.1497 104.965 PRESSAVG: 171160 -14.0677 48.6033 49.4079 16.9246 29.6252 144.134 -17.3716 72.8013 -10.178 GPRESSAVG: 171160 -19.0037 41.0702 57.1636 15.8408 30.1668 140.802 -20.2295 68.4922 -3.71428 TIMING: 171160 CPU: 539.703, 0.00308825/step Wall: 539.703, 0.00308825/step, 0.282095 hours remaining, 237.957031 MB of memory in use. ENERGY: 171160 4022.0058 20542.4385 14785.1199 235.3669 -202465.9076 2830.1315 114.3363 0.0000 52257.8235 -107678.6850 300.3264 -159936.5086 -107316.5268 300.6129 -192.2118 -165.0477 768718.5642 1.7932 2.4829 PRESSURE: 171200 -161.229 15.1155 26.0569 -47.4092 240.188 -75.4212 -104.374 -42.3559 279.355 GPRESSURE: 171200 -130.17 92.7007 98.2979 -124.715 234.666 36.2097 -235.249 -82.6502 320.997 PRESSAVG: 171200 -155.082 28.7306 101.527 -44.2647 121.468 88.8232 4.14765 85.4831 94.9444 GPRESSAVG: 171200 -156.028 36.4691 101.017 -45.0382 125.562 97.6587 1.99837 82.2274 91.8389 TIMING: 171200 CPU: 539.827, 0.0030848/step Wall: 539.827, 0.00308481/step, 0.281746 hours remaining, 237.957031 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: 171200 4032.7218 20518.8248 14856.3699 234.5728 -202763.8950 3033.1457 113.4691 0.0000 52269.3639 -107705.4269 300.3928 -159974.7908 -107343.9283 300.3339 119.4381 141.8306 768417.8175 20.4435 20.4577 PRESSURE: 171240 231.755 31.4471 119.644 -4.2441 -436.935 53.0964 43.2436 96.2043 217.432 GPRESSURE: 171240 219.31 -14.9819 145.529 -17.2878 -317.515 -69.4912 -7.92132 194.363 200.73 PRESSAVG: 171240 -31.5646 -48.4976 127.065 -96.7476 82.0943 -108.853 13.8737 -58.2908 31.7581 GPRESSAVG: 171240 -25.356 -45.1378 119.396 -100.013 77.0175 -122.9 24.3261 -48.6475 31.1481 TIMING: 171240 CPU: 539.95, 0.00308239/step Wall: 539.95, 0.00308239/step, 0.281491 hours remaining, 237.957031 MB of memory in use. ENERGY: 171240 3943.3137 20592.0058 14774.1393 247.6603 -202697.3494 3001.4567 127.2687 0.0000 52258.2901 -107753.2148 300.3291 -160011.5049 -107387.7398 299.9572 4.0841 34.1750 767969.9182 27.4293 27.6032 PRESSURE: 171280 -136.384 20.8293 44.2619 26.6869 86.6153 134.638 31.2614 180.161 191.454 GPRESSURE: 171280 -95.2331 -7.38221 57.7829 33.8566 46.2691 92.8668 51.1677 215.917 263.41 PRESSAVG: 171280 -55.9407 22.9276 111.704 6.03912 84.514 -56.8204 70.69 -12.2012 -87.0082 GPRESSAVG: 171280 -60.4922 18.0423 117.224 -0.0147248 90.1019 -47.4706 68.1955 -22.5009 -89.8845 TIMING: 171280 CPU: 540.074, 0.00309906/step Wall: 540.074, 0.00309905/step, 0.282978 hours remaining, 237.957031 MB of memory in use. ENERGY: 171280 3993.9743 20512.7666 14715.8507 245.1984 -202715.7275 3033.4268 118.5967 0.0000 52301.2451 -107794.6689 300.5760 -160095.9140 -107415.1938 299.8214 47.2285 71.4821 767802.8832 -19.4783 -20.0916 PRESSURE: 171320 -85.3532 90.013 -145.654 150.073 -292.85 48.518 -108.576 144.199 -119.375 GPRESSURE: 171320 -77.75 173.086 -87.3402 211.799 -200.827 6.8884 -55.9801 193.068 -123.041 PRESSAVG: 171320 0.893841 43.5092 110.882 82.1946 145.923 24.3588 123.316 93.9097 25.255 GPRESSAVG: 171320 0.170277 44.0451 111.778 86.1521 144.141 20.3405 117.627 106.021 28.8024 TIMING: 171320 CPU: 540.198, 0.00310224/step Wall: 540.198, 0.00310225/step, 0.283235 hours remaining, 237.957031 MB of memory in use. ENERGY: 171320 4067.9432 20512.5638 14754.1878 239.3368 -202568.9482 2808.4874 110.5502 0.0000 52245.1741 -107830.7049 300.2537 -160075.8790 -107463.5323 300.1065 -165.8594 -133.8727 768197.3539 57.3571 57.7045 PRESSURE: 171360 -370.162 39.5944 -166.509 115.185 -125.21 -32.5544 -83.299 42.6007 39.6757 GPRESSURE: 171360 -337.672 -50.579 -77.7958 67.0796 -168.369 -78.5025 -50.9271 22.3074 124.403 PRESSAVG: 171360 5.3893 64.6926 -10.4438 132.013 -23.8418 -117.605 56.8175 -17.3157 -3.71408 GPRESSAVG: 171360 2.35145 63.6078 -11.3724 129.961 -24.0298 -114.425 51.6103 -30.9025 -0.733917 TIMING: 171360 CPU: 540.323, 0.00311645/step Wall: 540.323, 0.00311646/step, 0.284498 hours remaining, 237.957031 MB of memory in use. ENERGY: 171360 4012.4655 20586.3363 14706.6151 235.0123 -202766.3075 2973.5824 121.8220 0.0000 52203.8479 -107926.6259 300.0162 -160130.4738 -107559.8858 299.9180 -151.8986 -127.2124 767521.1075 -7.3889 -7.4707 PRESSURE: 171400 -175.779 -42.7861 22.3878 41.6474 -318.705 -47.3465 56.1482 -61.9698 -369.074 GPRESSURE: 171400 -100.489 -0.215497 35.7303 -75.4315 -293.049 -60.9079 17.7047 -27.8006 -373.283 PRESSAVG: 171400 -8.6301 -37.9174 -28.6747 50.166 57.5734 -29.1967 23.8678 2.00817 68.5106 GPRESSAVG: 171400 -0.295182 -43.5548 -26.6563 52.3804 48.0773 -34.4247 35.0564 17.2174 70.4055 TIMING: 171400 CPU: 540.446, 0.00308963/step Wall: 540.446, 0.00308962/step, 0.282014 hours remaining, 237.957031 MB of memory in use. ENERGY: 171400 4021.5829 20476.6565 14744.3248 261.9363 -203135.4061 3148.8876 117.0626 0.0000 52390.8941 -107974.0613 301.0912 -160364.9554 -107611.9441 300.3596 -287.8524 -255.6071 767914.6006 39.1513 39.3959 PRESSURE: 171440 234.562 16.5868 -20.7883 59.7187 -17.3905 108.516 -54.7405 45.4284 37.4989 GPRESSURE: 171440 256.039 111.997 16.2645 -9.08573 7.35403 86.7589 -109.064 -18.9505 69.0424 PRESSAVG: 171440 36.0111 36.6055 -15.8157 95.1928 -185.368 59.4105 -10.0579 5.95304 -82.871 GPRESSAVG: 171440 24.9768 40.8366 -13.2563 99.2193 -173.881 65.4771 -22.294 -10.5918 -83.4858 TIMING: 171440 CPU: 540.57, 0.00308906/step Wall: 540.57, 0.00308906/step, 0.281929 hours remaining, 237.957031 MB of memory in use. ENERGY: 171440 3960.2536 20602.7947 14746.7006 255.5549 -202946.4010 3289.9515 117.9241 0.0000 52000.6911 -107972.5304 298.8487 -159973.2215 -107615.5409 299.3816 84.8900 110.8118 768025.8379 -77.4092 -77.4634 PRESSURE: 171480 334.512 178.606 98.3642 179.362 117.934 169.339 116.298 103.604 254.923 GPRESSURE: 171480 363.098 235.883 115.977 210.064 108.578 201.162 130.353 156.087 321.66 PRESSAVG: 171480 60.5159 63.5244 -44.697 85.9033 -21.6222 42.9716 -63.2253 -22.8004 67.4181 GPRESSAVG: 171480 70.9009 66.8114 -50.7776 74.7604 -32.2617 43.4387 -55.2335 -9.99158 68.349 TIMING: 171480 CPU: 540.693, 0.00307422/step Wall: 540.693, 0.00307422/step, 0.28054 hours remaining, 237.957031 MB of memory in use. ENERGY: 171480 4038.0265 20464.9057 14753.6136 235.0972 -203277.9099 3446.7779 113.1989 0.0000 52247.3779 -107978.9121 300.2664 -160226.2901 -107624.1936 299.3760 235.7898 264.4452 767748.9946 35.4373 35.6627 PRESSURE: 171520 -46.4383 -20.2221 -448.828 -60.0023 254.029 95.7209 -360.573 36.1476 188.881 GPRESSURE: 171520 -41.3202 19.0611 -451.996 -104.592 289.29 41.3135 -276.102 -39.9942 237.682 PRESSAVG: 171520 60.6111 49.0193 -91.1989 27.6637 43.2585 90.0374 -43.3393 22.6391 -5.23923 GPRESSAVG: 171520 54.8469 50.9128 -81.4504 35.5234 53.1912 91.5873 -48.0794 16.9944 -9.63001 TIMING: 171520 CPU: 540.816, 0.00308775/step Wall: 540.816, 0.00308775/step, 0.28174 hours remaining, 237.957031 MB of memory in use. ENERGY: 171520 3943.8269 20582.4118 14726.1375 250.0032 -203334.2555 3331.8653 112.8712 0.0000 52350.1276 -108037.0118 300.8569 -160387.1394 -107672.2124 299.8457 132.1572 161.8842 767672.0239 32.8768 32.8027 PRESSURE: 171560 -132.167 80.847 -51.8306 28.88 -319.797 -174.91 41.527 -192.72 104.038 GPRESSURE: 171560 -103.994 15.0728 -33.1461 24.224 -297.725 -135.765 -14.4253 -20.9462 135.526 PRESSAVG: 171560 79.8158 45.6191 -138.112 -7.73828 -79.041 53.6064 -33.6099 16.5211 -18.825 GPRESSAVG: 171560 84.0578 48.4736 -147.524 -13.2027 -84.6559 48.2759 -31.7911 18.2591 -17.8763 TIMING: 171560 CPU: 540.941, 0.0031119/step Wall: 540.941, 0.0031119/step, 0.283909 hours remaining, 237.957031 MB of memory in use. ENERGY: 171560 4041.0612 20521.5355 14697.9464 234.1271 -203006.1004 2974.7793 119.4889 0.0000 52386.5256 -108030.6363 301.0661 -160417.1619 -107672.5286 299.6597 -115.9751 -88.7310 767513.4803 -6.0167 -6.1581 PRESSURE: 171600 -0.0860369 -85.4186 231.163 -177.198 5.53673 66.9999 355.2 132.034 64.8763 GPRESSURE: 171600 28.2995 -89.9819 246.831 -144.959 71.9007 71.0231 248.172 91.2543 47.295 PRESSAVG: 171600 -85.2128 38.5884 -71.5633 -35.3387 21.6691 15.8764 44.9892 26.9425 52.8366 GPRESSAVG: 171600 -88.7024 29.6014 -62.7235 -31.7166 23.7822 14.6124 43.5209 22.7323 50.2306 TIMING: 171600 CPU: 541.064, 0.00308243/step Wall: 541.064, 0.00308243/step, 0.281187 hours remaining, 237.957031 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: 171600 3980.0632 20643.8753 14777.7988 254.7571 -203391.6962 3448.2458 118.3499 0.0000 52068.9799 -108099.6263 299.2411 -160168.6062 -107742.6467 299.8625 23.4423 49.1651 765114.0217 -3.5690 -4.8966 PRESSURE: 171640 215.951 -153.501 -115.734 -211.013 192.408 -225.136 -37.7237 -106.003 315.171 GPRESSURE: 171640 229.843 -161.872 -50.4048 -265.316 249.892 -210.98 22.1787 -63.7822 334.697 PRESSAVG: 171640 9.96795 -9.8388 -79.2143 -87.1875 74.6078 -142.217 16.9675 -43.5546 12.2291 GPRESSAVG: 171640 5.39822 -7.15258 -83.7006 -82.0514 77.3087 -141.898 18.4249 -37.5086 14.6578 TIMING: 171640 CPU: 541.188, 0.00309438/step Wall: 541.188, 0.00309438/step, 0.282241 hours remaining, 237.957031 MB of memory in use. ENERGY: 171640 3949.0601 20535.4732 14812.7832 237.3179 -203355.4887 3345.2229 126.2350 0.0000 52203.9847 -108145.4118 300.0170 -160349.3964 -107784.0668 299.6081 241.1765 271.4774 764873.1188 32.2683 32.4549 PRESSURE: 171680 87.5029 162.122 33.0028 192.669 -156.314 -133.327 44.2236 -19.4553 41.3851 GPRESSURE: 171680 82.1982 125.554 48.81 40.2759 -118.587 -121.793 94.8123 -39.9866 60.2505 PRESSAVG: 171680 111.614 -48.9975 51.2834 -63.6212 -59.2369 -145.76 98.4396 -25.5821 -13.6095 GPRESSAVG: 171680 113.265 -54.251 47.223 -65.0917 -60.2594 -148.843 96.7404 -25.3693 -15.2241 TIMING: 171680 CPU: 541.312, 0.00309002/step Wall: 541.312, 0.00309001/step, 0.281809 hours remaining, 237.957031 MB of memory in use. ENERGY: 171680 3943.4081 20694.9024 14806.0040 247.3608 -203065.0144 3029.9713 132.0420 0.0000 52140.6913 -108070.6346 299.6533 -160211.3258 -107705.6641 299.9177 -9.1421 7.9538 765009.8684 12.9224 12.5937 PRESSURE: 171720 -121.301 -117.247 -58.9382 -31.5868 -380.781 -157.891 -78.7813 -35.276 -444.388 GPRESSURE: 171720 -52.5159 -165.543 -26.7048 9.38202 -335.835 -169.409 -120.752 72.8499 -463.686 PRESSAVG: 171720 57.1363 47.9458 2.51322 107.949 -30.0556 -180.728 0.666245 -66.3771 -25.7064 GPRESSAVG: 171720 63.7013 55.4727 -0.84751 109.443 -37.3457 -182.284 13.4198 -67.2598 -23.4331 TIMING: 171720 CPU: 541.436, 0.00309823/step Wall: 541.436, 0.00309823/step, 0.282524 hours remaining, 237.957031 MB of memory in use. ENERGY: 171720 4079.1791 20773.5402 14724.2306 249.1740 -202819.6046 2907.7879 134.0484 0.0000 51972.4524 -107979.1919 298.6864 -159951.6443 -107624.1903 300.0032 -315.4903 -284.0124 766055.3061 0.4581 0.9742 PRESSURE: 171760 -2.00427 45.6877 -223.039 133.011 -173.658 -59.7959 -279.622 72.371 170.173 GPRESSURE: 171760 29.3337 12.2551 -234.223 117.395 -173.722 -20.8169 -186.202 152.736 213.975 PRESSAVG: 171760 103.974 24.8858 67.7014 114.037 -21.1742 -92.3848 28.1719 33.2351 -35.5661 GPRESSAVG: 171760 98.4132 15.7099 75.9011 124.897 -14.8578 -87.2322 20.5733 37.1948 -35.3034 TIMING: 171760 CPU: 541.559, 0.00307883/step Wall: 541.559, 0.00307883/step, 0.280721 hours remaining, 237.957031 MB of memory in use. ENERGY: 171760 3974.5549 20615.4575 14749.3412 260.9452 -203015.7638 3103.0797 127.4603 0.0000 52111.6214 -108073.3037 299.4862 -160184.9251 -107710.9469 299.8143 -1.8298 23.1955 766482.6203 15.7444 16.0840 PRESSURE: 171800 -214.01 -136.427 -102.707 -48.4625 -244.293 -64.7178 -229.837 -12.0324 -312.416 GPRESSURE: 171800 -159.732 -129.322 -216.627 -75.2184 -273.931 -26.2522 -168.184 52.003 -245.7 PRESSAVG: 171800 -7.91481 -21.4346 18.7514 65.7625 -33.1266 -17.2389 -70.4975 64.6841 56.3922 GPRESSAVG: 171800 -1.86476 -19.5518 8.83914 59.8796 -37.3924 -14.2286 -78.9115 58.9202 54.6344 TIMING: 171800 CPU: 541.683, 0.00310199/step Wall: 541.683, 0.00310199/step, 0.282798 hours remaining, 237.957031 MB of memory in use. ENERGY: 171800 4044.7101 20492.2529 14829.8300 241.9813 -203066.2945 3244.1739 133.0042 0.0000 52017.5297 -108062.8123 298.9455 -160080.3420 -107692.7272 299.4523 -256.9065 -226.4543 767601.4995 5.1169 5.1257 PRESSURE: 171840 59.381 -19.9301 169.235 18.5328 -144.128 -231.669 10.8882 -234.732 -265.172 GPRESSURE: 171840 143.358 -6.02883 172.644 -59.8484 -217.606 -222.823 -89.6053 -206.712 -212.479 PRESSAVG: 171840 70.1504 -12.2358 124.694 56.2804 -29.001 -50.987 -21.777 -7.04311 93.408 GPRESSAVG: 171840 73.1946 -6.22286 133.607 49.6369 -32.8336 -55.5023 -23.8481 -6.20896 95.3817 TIMING: 171840 CPU: 541.806, 0.00308927/step Wall: 541.806, 0.00308927/step, 0.281604 hours remaining, 237.957031 MB of memory in use. ENERGY: 171840 3981.0961 20475.0656 14804.1103 272.4554 -203303.0915 3316.1824 140.0191 0.0000 52224.5190 -108089.6435 300.1350 -160314.1625 -107728.4746 299.5506 -116.6395 -95.5757 768213.2922 44.8525 45.2476 PRESSURE: 171880 -25.2018 5.05588 57.4721 -30.1611 160.314 -63.0531 -77.8561 -62.7205 321.339 GPRESSURE: 171880 -3.01024 25.7982 108.652 -23.7703 280.102 -66.8744 -22.8332 -60.2077 268.292 PRESSAVG: 171880 103.259 6.40346 210.654 0.289477 57.8708 16.2718 57.4924 -1.8231 46.9955 GPRESSAVG: 171880 97.0911 12.3119 204.735 0.326658 66.8051 26.6166 70.758 -4.35302 44.3637 TIMING: 171880 CPU: 541.93, 0.0030845/step Wall: 541.93, 0.00308451/step, 0.281136 hours remaining, 237.957031 MB of memory in use. ENERGY: 171880 3924.3259 20525.0717 14790.6432 255.0611 -203189.9184 3343.3369 128.9815 0.0000 52112.8297 -108109.6684 299.4931 -160222.4981 -107750.2852 300.1313 152.1503 181.7945 767156.9213 69.3752 69.4200 PRESSURE: 171920 -325.47 -52.737 303.017 -95.8351 -374.768 64.772 222.996 53.1403 -289.023 GPRESSURE: 171920 -167.799 -154.102 330.695 -62.7143 -369.579 16.4011 190.613 124.784 -360.413 PRESSAVG: 171920 33.2461 60.5045 98.2282 16.5151 -121.078 44.74 -7.77178 37.5336 10.5957 GPRESSAVG: 171920 30.7599 48.0193 97.6385 17.8496 -124.081 33.1021 -12.9117 47.8949 16.692 TIMING: 171920 CPU: 542.054, 0.00309684/step Wall: 542.054, 0.00309684/step, 0.282226 hours remaining, 237.957031 MB of memory in use. ENERGY: 171920 4010.6630 20404.2545 14758.4632 263.3621 -202640.3318 2797.3734 121.2799 0.0000 52112.8298 -108172.1060 299.4931 -160284.9358 -107801.7852 298.9617 -329.7537 -299.2636 768171.5806 -25.7453 -25.5429 PRESSURE: 171960 -99.5822 293.329 -26.9863 279.669 41.7539 -179.432 -92.226 -139.65 -325.117 GPRESSURE: 171960 -149.601 249.783 -26.3976 297.978 156.381 -283.082 -189.442 -151.94 -317.424 PRESSAVG: 171960 75.9163 39.7334 96.6654 10.7462 8.09239 19.886 20.8293 29.0115 -35.8103 GPRESSAVG: 171960 78.9269 42.4884 99.7723 8.51519 12.2252 26.3982 18.8065 10.7051 -43.5817 TIMING: 171960 CPU: 542.177, 0.00307824/step Wall: 542.177, 0.00307824/step, 0.280496 hours remaining, 237.957031 MB of memory in use. ENERGY: 171960 3924.6845 20630.2051 14792.0154 255.9353 -203347.2592 3325.4302 115.8927 0.0000 52082.8149 -108220.2812 299.3207 -160303.0960 -107856.9807 299.9960 -127.6485 -103.5482 767804.5033 16.0661 15.8568 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 139.774 151.455 195.908 177.086 -64.3166 206.423 124.878 274.66 527.06 GPRESSURE: 172000 157.105 183.408 113.275 284.109 -57.3768 257.788 26.4795 220.939 587.213 PRESSAVG: 172000 -32.7824 85.311 53.3447 91.9639 90.8136 -30.0671 -4.28412 32.0836 85.8629 GPRESSAVG: 172000 -30.8455 78.9666 55.9707 99.0949 84.0054 -31.5504 -0.142625 37.5519 90.3717 TIMING: 172000 CPU: 542.396, 0.00549248/step Wall: 542.396, 0.00549248/step, 0.500426 hours remaining, 237.957031 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: 172000 3925.1970 20365.2585 14876.1706 246.4486 -203137.9718 3369.7277 107.5942 0.0000 52036.6611 -108210.9141 299.0554 -160247.5752 -107850.9475 298.9938 200.8393 228.9803 767185.0978 47.9647 47.8438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 PRESSURE: 172040 82.7575 177.085 -90.7106 214.541 -24.0447 102.35 -164.397 95.2319 291.425 GPRESSURE: 172040 135.633 134.794 -78.1128 168.972 48.7578 22.4635 -14.5304 91.0605 228.273 PRESSAVG: 172040 67.0005 -69.3431 49.8857 -31.0327 -94.8283 113.369 -25.9933 155.043 47.749 GPRESSAVG: 172040 65.1934 -66.009 54.535 -34.2977 -93.1092 102.948 -35.0774 163.68 48.4309 TIMING: 172040 CPU: 542.522, 0.00314221/step Wall: 542.522, 0.00314221/step, 0.286255 hours remaining, 237.957031 MB of memory in use. ENERGY: 172040 3964.8595 20519.2970 14742.1208 239.1027 -203031.2080 3160.9542 109.4139 0.0000 52133.3234 -108162.1364 299.6109 -160295.4598 -107796.1085 299.3148 116.7127 137.5548 767760.4715 6.6404 6.8384 PRESSURE: 172080 -255.813 72.9371 236.288 96.1596 -328.983 55.1101 233.556 24.8514 181.451 GPRESSURE: 172080 -230.579 42.3295 174.001 117.279 -330.46 189.671 272.314 -41.466 248.366 PRESSAVG: 172080 -22.0569 87.2485 98.8019 111.323 31.0601 21.2911 54.4442 0.865874 -40.222 GPRESSAVG: 172080 -24.8728 90.5886 98.324 108.339 34.0196 35.4699 55.4205 -12.1808 -39.0614 TIMING: 172080 CPU: 542.647, 0.00311922/step Wall: 542.647, 0.00311922/step, 0.284127 hours remaining, 237.957031 MB of memory in use. ENERGY: 172080 3896.9841 20409.3443 14808.5544 245.7469 -202935.5929 3156.2328 118.8330 0.0000 52031.1187 -108268.7788 299.0236 -160299.8975 -107897.7194 299.2625 -134.4480 -104.2245 768339.2081 -10.4063 -9.9715 PRESSURE: 172120 319.601 -167.939 -64.9905 -132.389 -43.7673 -76.4237 2.7334 -92.2645 36.7732 GPRESSURE: 172120 328.172 -122.044 -36.1833 -70.3551 0.0591635 -118.431 5.8545 -155.315 57.7029 PRESSAVG: 172120 20.9611 73.6173 -53.327 103.242 -99.7193 22.8354 -19.768 -7.99999 40.9678 GPRESSAVG: 172120 19.3124 79.537 -59.9916 107.942 -98.425 21.0041 -5.23537 -10.043 42.0791 TIMING: 172120 CPU: 542.771, 0.00311528/step Wall: 542.771, 0.00311528/step, 0.283732 hours remaining, 237.957031 MB of memory in use. ENERGY: 172120 3905.1538 20412.9782 14775.5202 237.8891 -203340.1773 3369.1118 114.2687 0.0000 52328.7352 -108196.5202 300.7340 -160525.2555 -107832.5079 298.9482 104.2023 128.6448 767096.8398 -12.5968 -12.3445 PRESSURE: 172160 103.627 135.096 -250.966 129.688 61.2283 179.887 -163.382 213.487 31.2198 GPRESSURE: 172160 130.907 74.4377 -174.437 82.2719 143.888 166.326 -199.018 234.869 17.1427 PRESSAVG: 172160 19.6592 45.2321 -73.877 67.3266 150.899 6.11598 7.71986 18.1209 26.3866 GPRESSAVG: 172160 24.0087 34.1999 -70.2605 65.2194 153.701 5.79633 -1.7133 32.4226 20.0953 TIMING: 172160 CPU: 542.895, 0.00309914/step Wall: 542.895, 0.00309914/step, 0.282229 hours remaining, 237.957031 MB of memory in use. ENERGY: 172160 4062.8591 20333.5831 14765.5812 258.4690 -203430.9708 3517.7907 114.3794 0.0000 52149.0133 -108229.2950 299.7011 -160378.3083 -107875.0618 299.9475 65.3585 97.3126 766385.9135 65.6483 65.9352 PRESSURE: 172200 -309.803 -91.9855 -174.292 -106.24 85.559 117.762 -100.728 114.741 142.364 GPRESSURE: 172200 -185.718 -35.1748 -241.362 -137.139 32.8438 96.085 -86.711 276.873 134.799 PRESSAVG: 172200 -1.14703 25.2748 -133.587 10.9881 -32.5855 38.4014 -43.5836 48.075 0.33186 GPRESSAVG: 172200 8.79462 31.286 -132.268 13.7851 -43.8567 32.7582 -47.6793 40.4306 1.47651 TIMING: 172200 CPU: 543.018, 0.00307237/step Wall: 543.018, 0.00307237/step, 0.279756 hours remaining, 237.957031 MB of memory in use. ENERGY: 172200 3977.6741 20495.0832 14775.2512 253.0934 -203262.1264 3314.8731 117.3299 0.0000 52147.5646 -108181.2570 299.6928 -160328.8215 -107821.8866 299.2298 -27.2934 -6.0251 768207.0394 -11.1335 -11.1952 PRESSURE: 172240 26.5018 -94.0627 96.709 -88.3583 -295.945 66.2643 95.8324 23.7818 160.115 GPRESSURE: 172240 -10.0984 -137.189 163.659 -123.337 -189.01 -3.57693 159.246 -64.2884 177.188 PRESSAVG: 172240 31.5279 41.9747 -11.1688 41.0398 -81.8482 -3.63987 27.8196 -33.0996 -13.345 GPRESSAVG: 172240 19.3964 44.7895 -15.8616 35.1974 -69.534 4.57934 36.7652 -33.9409 -12.7616 TIMING: 172240 CPU: 543.141, 0.0030732/step Wall: 543.141, 0.0030732/step, 0.279798 hours remaining, 237.957031 MB of memory in use. ENERGY: 172240 3974.3631 20483.5143 14739.9469 261.3766 -202828.1584 3066.2494 116.7150 0.0000 52005.5897 -108180.4034 298.8768 -160185.9930 -107819.9170 299.2162 -36.4428 -7.3068 768923.3320 -21.2218 -20.9664 PRESSURE: 172280 77.6368 -126.106 186.957 -159.767 84.4885 42.401 181.011 -1.90029 -102.639 GPRESSURE: 172280 136.833 27.4458 131.665 -133.733 36.0723 91.2409 90.7076 -12.1793 -37.721 PRESSAVG: 172280 28.9677 27.8902 42.576 16.847 -30.0607 -27.063 37.3096 -61.9534 -64.4281 GPRESSAVG: 172280 32.8537 27.4998 49.902 20.8695 -40.1449 -36.8811 33.1071 -58.5192 -57.945 TIMING: 172280 CPU: 543.265, 0.00309982/step Wall: 543.265, 0.00309982/step, 0.282187 hours remaining, 237.957031 MB of memory in use. ENERGY: 172280 3964.4581 20513.6243 14732.1493 246.9636 -203038.4782 3076.9136 113.2608 0.0000 52144.7500 -108246.3585 299.6766 -160391.1085 -107888.8145 299.3977 19.8289 45.0614 768296.9938 -21.8404 -21.7454 LDB: ============= START OF LOAD BALANCING ============== 556.46 LDB: ============== END OF LOAD BALANCING =============== 556.461 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 556.463 PRESSURE: 172320 -139.219 247.497 -130.802 166.756 -225.517 128.979 -87.4981 46.455 -321.961 GPRESSURE: 172320 -164.605 332.611 -203.164 98.8888 -130.141 126.83 -145.056 -66.2335 -312.238 PRESSAVG: 172320 40.5645 81.8739 -36.5599 26.0228 13.1002 115.353 -21.6063 54.9729 23.9779 GPRESSAVG: 172320 41.3959 83.5129 -50.9086 26.2889 20.8617 120.085 -16.5176 53.9997 14.8325 TIMING: 172320 CPU: 543.391, 0.003153/step Wall: 543.391, 0.003153/step, 0.286993 hours remaining, 237.558594 MB of memory in use. ENERGY: 172320 4006.1522 20562.1829 14776.1138 247.2783 -202991.4844 3133.6429 115.0208 0.0000 51985.9400 -108165.1535 298.7639 -160151.0935 -107805.8090 299.2981 -228.8990 -202.3277 768024.7653 25.8809 25.6967 PRESSURE: 172360 -274.399 348.22 -270.672 213.123 -227.753 135.089 -169.526 37.9808 -10.6346 GPRESSURE: 172360 -232.399 288.163 -311.848 156.884 -224.435 76.0373 -133.227 63.6606 4.43522 PRESSAVG: 172360 19.6341 141.571 -126.073 27.8285 -115.226 82.7213 -54.6902 -12.6177 -45.7508 GPRESSAVG: 172360 16.8108 140.163 -115.391 19.678 -119.648 76.3853 -56.0368 -9.94123 -37.9449 TIMING: 172360 CPU: 543.515, 0.00309269/step Wall: 543.515, 0.00309269/step, 0.281469 hours remaining, 237.558594 MB of memory in use. ENERGY: 172360 3956.4190 20551.9715 14733.7562 247.4611 -203182.0589 3273.8431 121.0922 0.0000 52161.7298 -108135.7859 299.7742 -160297.5157 -107763.5297 299.4574 -170.9288 -150.7997 768765.6598 -47.1143 -46.9272 LDB: ============= START OF LOAD BALANCING ============== 556.772 LDB: Largest compute 7020 load 0.030479 is 15.6% of average load 0.195731 LDB: Average compute 0.004384 is 2.2% of average load 0.195731 LDB: TIME 556.775 LOAD: AVG 0.195731 MAX 0.215149 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.613 MB LDB: TIME 556.776 LOAD: AVG 0.195731 MAX 0.215149 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.613 MB LDB: TIME 556.776 LOAD: AVG 0.195731 MAX 0.215149 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.613 MB LDB: ============== END OF LOAD BALANCING =============== 556.778 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 556.783 PRESSURE: 172400 221.361 -62.3765 37.4759 -191.237 -29.6968 -48.5618 160.353 -79.8379 -58.6937 GPRESSURE: 172400 260.004 88.272 66.447 10.2772 23.3176 -9.41198 218.195 -78.7028 -76.2399 PRESSAVG: 172400 -72.9413 127.963 -80.9178 -9.05659 13.5402 59.6079 35.4589 0.340558 21.7811 GPRESSAVG: 172400 -70.9081 132.048 -81.4048 -2.58052 18.3761 61.7343 32.7347 0.530662 15.4772 TIMING: 172400 CPU: 543.65, 0.00336872/step Wall: 543.65, 0.00336872/step, 0.306554 hours remaining, 235.601562 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: 172400 3991.2467 20344.5808 14773.4970 253.0410 -202780.5168 3190.0174 119.2607 0.0000 51875.5130 -108233.3603 298.1293 -160108.8732 -107874.6514 298.6821 44.3233 69.0273 769014.2630 -12.5400 -12.3516 PRESSURE: 172440 -86.6103 333.633 -231.465 222.382 206.882 59.8035 -155.324 114.853 -107.934 GPRESSURE: 172440 -7.33503 321.328 -192.595 68.3331 162.869 6.34168 -176.966 -27.3508 -59.2445 PRESSAVG: 172440 -54.9045 166.083 -94.0146 50.8935 55.6192 -16.2894 4.41838 0.585258 -21.785 GPRESSAVG: 172440 -48.0971 160.167 -93.7104 53.1791 47.4879 -10.6651 3.9249 -1.86438 -21.0994 TIMING: 172440 CPU: 543.773, 0.0030865/step Wall: 543.773, 0.0030865/step, 0.280837 hours remaining, 235.640625 MB of memory in use. ENERGY: 172440 3941.2295 20444.0670 14784.2066 259.0433 -202912.9174 3222.5299 116.6226 0.0000 51983.3012 -108161.9174 298.7487 -160145.2186 -107800.8187 298.7393 4.1128 32.0963 767871.1050 -7.0234 -7.2362 PRESSURE: 172480 77.5468 -86.981 -63.3371 -148.216 -228.151 59.446 -7.88585 51.7382 -242.865 GPRESSURE: 172480 94.4306 -0.166344 -16.9389 -109.71 -192.163 97.0393 -3.17988 -32.9638 -221.347 PRESSAVG: 172480 7.08201 57.8174 -62.6251 -33.6571 19.8393 -48.4143 -2.66346 -20.2306 19.8282 GPRESSAVG: 172480 -0.550456 60.412 -71.2934 -36.2034 26.3711 -54.0469 -2.6407 -13.1111 21.5116 TIMING: 172480 CPU: 543.897, 0.0030906/step Wall: 543.897, 0.0030906/step, 0.281176 hours remaining, 235.640625 MB of memory in use. ENERGY: 172480 3957.1099 20487.1274 14847.6335 250.6770 -202895.3926 2998.7934 115.6348 0.0000 51989.9206 -108248.4960 298.7868 -160238.4166 -107880.8835 298.7974 -131.1563 -106.3598 767519.7977 15.5832 15.7774 PRESSURE: 172520 317.857 15.934 -86.0427 19.8868 65.3725 45.8241 -94.5897 -21.0798 329.577 GPRESSURE: 172520 280.655 62.9779 -120.008 90.5247 154.734 88.0225 -64.0662 -50.6639 349.555 PRESSAVG: 172520 12.9557 37.403 -22.5605 8.45171 -7.87364 -17.3981 8.46659 -54.4122 -22.6744 GPRESSAVG: 172520 16.3915 42.1521 -15.1302 5.01342 -16.9434 -15.8661 4.05087 -62.2377 -17.7669 TIMING: 172520 CPU: 544.02, 0.00308408/step Wall: 544.02, 0.00308408/step, 0.280548 hours remaining, 235.640625 MB of memory in use. ENERGY: 172520 3920.2313 20390.8588 14748.3492 253.1202 -202965.1488 3133.4931 113.7591 0.0000 52132.5817 -108272.7554 299.6067 -160405.3371 -107903.0351 298.6466 237.6021 261.6480 767542.7686 -5.8641 -6.1063 PRESSURE: 172560 43.765 -77.6226 -82.4336 6.25388 210.287 -163.963 -130.465 -222.562 -3.82408 GPRESSURE: 172560 73.2425 -138.225 -116.168 -9.42928 209.284 -149.228 -136.25 -163.566 59.9589 PRESSAVG: 172560 46.4011 41.5851 -11.1276 87.3259 -110.38 49.5608 -51.7535 -8.30513 66.2345 GPRESSAVG: 172560 44.7525 30.0786 -14.5261 86.8295 -101.49 54.6347 -47.4659 -13.6966 59.9694 TIMING: 172560 CPU: 544.143, 0.00307651/step Wall: 544.143, 0.00307651/step, 0.279825 hours remaining, 235.640625 MB of memory in use. ENERGY: 172560 3960.7433 20325.2794 14759.1031 230.0431 -202757.2589 2896.2123 120.7669 0.0000 52120.7675 -108344.3433 299.5388 -160465.1107 -107981.6435 298.5346 83.4092 114.1617 767445.6908 0.7520 1.0773 PRESSURE: 172600 -89.9208 -178.709 -87.0489 -66.4153 -122.282 129.779 -100.709 40.9148 -250.43 GPRESSURE: 172600 -8.81601 -101.788 -168.187 -76.5613 -114.692 91.3818 -116.668 -5.07317 -250.325 PRESSAVG: 172600 50.1167 -12.7423 26.8022 89.8209 -32.7181 40.88 -10.9098 -34.0675 -79.2195 GPRESSAVG: 172600 48.2795 -4.87781 32.2888 102.184 -37.3114 36.6968 -5.3783 -33.308 -74.2799 TIMING: 172600 CPU: 544.266, 0.00306734/step Wall: 544.266, 0.00306734/step, 0.278957 hours remaining, 235.640625 MB of memory in use. ENERGY: 172600 3957.3818 20432.3892 14724.4642 244.0310 -202950.4470 3174.1685 116.8543 0.0000 51993.3134 -108307.8445 298.8063 -160301.1579 -107941.4423 298.7895 -154.2111 -124.6109 766928.5922 -20.6070 -21.1039 PRESSURE: 172640 95.5201 139.44 -143.664 244.909 -23.5028 115.176 -119.226 49.7344 369.209 GPRESSURE: 172640 43.3788 187.294 -8.92364 186.046 80.7677 106.672 -33.4871 46.8587 397.631 PRESSAVG: 172640 59.2525 -137.996 -45.8956 -24.4896 27.9438 26.0606 -40.9754 -46.4673 5.75907 GPRESSAVG: 172640 60.9216 -141.155 -52.2225 -39.9272 29.9618 28.9468 -47.3015 -46.7611 1.44605 TIMING: 172640 CPU: 544.39, 0.00308613/step Wall: 544.39, 0.00308612/step, 0.280632 hours remaining, 235.640625 MB of memory in use. ENERGY: 172640 4002.4195 20299.2446 14811.8964 238.5032 -203192.0865 3316.7336 124.6645 0.0000 52073.8722 -108324.7525 299.2693 -160398.6247 -107960.8337 299.3070 147.0754 173.9259 766131.7722 30.9851 30.7765 PRESSURE: 172680 151.347 36.0056 -67.1822 75.2125 101.038 -0.122474 -38.3245 -100.051 83.7954 GPRESSURE: 172680 208.193 53.814 -120.287 70.878 79.9437 -19.9778 -63.9625 -50.8888 122.799 PRESSAVG: 172680 6.75121 -18.4422 -58.4124 57.9775 -0.397363 -19.7083 -31.2497 -103.392 -42.873 GPRESSAVG: 172680 2.9297 -19.6368 -53.9537 70.0804 -4.48126 -21.5068 -27.6853 -93.7826 -36.5009 TIMING: 172680 CPU: 544.513, 0.00308689/step Wall: 544.513, 0.00308689/step, 0.280667 hours remaining, 235.640625 MB of memory in use. ENERGY: 172680 3920.7588 20290.5703 14787.2084 252.2106 -203180.8329 3125.1662 110.6784 0.0000 52318.9032 -108375.3370 300.6775 -160694.2402 -108004.1979 299.6139 112.0602 136.9785 767054.9304 -12.1730 -12.6842 PRESSURE: 172720 72.6965 200.128 -50.3328 131.153 182.367 -49.1977 -45.3286 -51.9402 -215.545 GPRESSURE: 172720 52.8161 62.4109 82.8588 142.122 226.804 -150.207 -7.2096 -124.456 -168.236 PRESSAVG: 172720 -1.55821 126.254 -38.5108 102.099 43.9055 6.45171 -13.2818 -49.031 -22.8387 GPRESSAVG: 172720 1.95791 126.486 -37.2978 93.7864 44.8443 13.7101 -21.0653 -48.4416 -26.9389 TIMING: 172720 CPU: 544.636, 0.0030751/step Wall: 544.636, 0.0030751/step, 0.279561 hours remaining, 235.640625 MB of memory in use. ENERGY: 172720 4006.3225 20328.3001 14758.7588 243.9664 -203310.6878 3362.9745 115.0446 0.0000 52112.1891 -108383.1318 299.4895 -160495.3208 -108017.7597 298.7500 13.1726 37.1280 766646.2223 6.5029 6.6211 PRESSURE: 172760 115.817 196.556 -26.0976 108.206 -241.136 -26.931 -15.6348 -1.66859 -57.9961 GPRESSURE: 172760 155.685 295.712 -45.7293 114.812 -135.548 -62.9472 -48.8807 -89.3241 -154.818 PRESSAVG: 172760 91.7049 158.366 -121.68 78.9853 -165.517 -9.78636 -117.882 0.539302 -12.3309 GPRESSAVG: 172760 85.898 156.577 -128.192 80.435 -159.138 -8.87591 -106.378 -9.90282 -12.1114 TIMING: 172760 CPU: 544.759, 0.00307902/step Wall: 544.759, 0.00307902/step, 0.279883 hours remaining, 235.640625 MB of memory in use. ENERGY: 172760 4022.4572 20480.0539 14714.5925 264.5384 -203149.5931 3183.2895 125.5964 0.0000 51996.6790 -108362.3861 298.8256 -160359.0651 -107992.3466 298.6928 -61.1051 -44.8937 767927.2637 -28.7142 -28.4505 PRESSURE: 172800 -48.142 304.272 57.9069 246.261 -92.1047 -238.172 83.8812 -143.062 -255.559 GPRESSURE: 172800 -11.9961 238.539 45.0983 328.613 -88.0826 -207.292 135.357 -225.105 -197.295 PRESSAVG: 172800 33.0632 132.578 -21.2095 50.6639 -29.875 -144.487 -6.54034 -83.9265 -55.752 GPRESSAVG: 172800 39.9629 138.531 -22.9942 58.0269 -35.6115 -148.321 -17.3357 -81.8138 -56.7105 TIMING: 172800 CPU: 544.883, 0.0031018/step Wall: 544.883, 0.0031018/step, 0.281919 hours remaining, 235.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 172800 3982.8055 20506.0464 14745.8210 253.0147 -203132.2256 3307.8159 120.4514 0.0000 51933.5916 -108282.6792 298.4631 -160216.2708 -107926.3871 298.9388 -131.9352 -99.1247 767488.2117 -17.5213 -17.4530 PRESSURE: 172840 95.6715 -139.997 -83.4201 -174.815 -167.97 -80.7683 -48.4141 3.57233 -139.441 GPRESSURE: 172840 143.974 -193.892 -89.4442 -153.048 -151.532 -15.9164 125.086 59.1279 -131.793 PRESSAVG: 172840 -40.9507 109.705 24.0186 64.8103 35.0676 -115.282 59.802 -25.9803 19.4809 GPRESSAVG: 172840 -42.2633 105.386 31.3417 64.5687 34.3338 -128.713 62.1821 -10.1048 22.3029 TIMING: 172840 CPU: 545.007, 0.00309892/step Wall: 545.007, 0.00309892/step, 0.281623 hours remaining, 235.640625 MB of memory in use. ENERGY: 172840 3957.7569 20549.2662 14845.9775 252.8258 -202603.3028 3063.9028 120.6178 0.0000 51538.6441 -108274.3117 296.1933 -159812.9558 -107923.5496 298.4578 -70.5799 -46.4504 768166.8577 4.5326 4.7911 PRESSURE: 172880 -465.812 9.42306 -51.2955 31.0748 151.141 170.573 -69.895 185.331 218.489 GPRESSURE: 172880 -393.644 -3.28137 -79.6378 112.039 168.41 113.791 -106.035 153.398 201.86 PRESSAVG: 172880 30.2151 18.8101 5.63431 11.8278 28.1607 14.4435 13.2582 73.699 69.1593 GPRESSAVG: 172880 26.3601 25.525 10.6162 11.6065 30.6812 29.0915 13.2699 58.034 68.8552 TIMING: 172880 CPU: 545.133, 0.00313497/step Wall: 545.133, 0.00313497/step, 0.284864 hours remaining, 235.640625 MB of memory in use. ENERGY: 172880 4005.9576 20604.9360 14759.1637 243.6079 -202625.4606 2856.9267 112.2259 0.0000 51748.2564 -108294.3862 297.3979 -160042.6427 -107934.1978 298.4109 -32.0609 -7.7912 767504.2285 42.5117 41.9655 PRESSURE: 172920 -233.633 -163.066 -70.2797 -77.0703 -68.5559 142.54 -86.6094 81.9502 197.639 GPRESSURE: 172920 -147.317 -186.555 -50.9206 -0.920225 -133.595 127.991 -33.1063 170.527 257 PRESSAVG: 172920 -70.367 -30.7682 1.44169 23.6842 54.4768 96.0148 -23.5473 86.9234 22.8037 GPRESSAVG: 172920 -62.6536 -39.0722 -6.71233 11.4477 49.0351 92.3342 -25.334 89.0955 22.5335 TIMING: 172920 CPU: 545.256, 0.00307345/step Wall: 545.256, 0.00307345/step, 0.27924 hours remaining, 235.640625 MB of memory in use. ENERGY: 172920 3938.4271 20590.7157 14770.3041 234.9097 -202661.2829 2865.5257 120.6775 0.0000 51812.4616 -108328.2614 297.7669 -160140.7230 -107975.2396 298.0875 -34.8499 -7.9707 768616.0719 2.3045 2.9717 PRESSURE: 172960 -15.4048 69.5917 106.212 168.154 -81.0793 85.0707 62.4244 -65.6786 97.29 GPRESSURE: 172960 -42.9893 89.0467 43.3971 111.413 -31.4445 84.3433 118.834 -32.8689 142.169 PRESSAVG: 172960 73.3569 -49.468 75.5186 50.9229 -25.639 104.104 40.7637 -1.30852 -79.6772 GPRESSAVG: 172960 62.8449 -48.9561 77.061 60.7467 -13.5657 104.857 48.0262 5.40105 -84.0636 TIMING: 172960 CPU: 545.38, 0.00310211/step Wall: 545.38, 0.00310211/step, 0.281809 hours remaining, 235.640625 MB of memory in use. ENERGY: 172960 3988.1928 20426.8580 14729.1817 262.8467 -203279.9736 3427.8558 126.2346 0.0000 51944.3747 -108374.4294 298.5250 -160318.8041 -108009.1951 299.0843 0.2686 22.5785 766447.2829 -10.6531 -11.5948 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: 173000 324.388 -184.473 81.9208 -159.727 299.278 238.572 32.2836 66.5305 -75.0803 GPRESSURE: 173000 422.313 -146.035 78.4203 -177.997 250.447 248.647 -11.9387 142.662 -35.138 PRESSAVG: 173000 -50.7128 -43.3157 47.9532 22.7025 7.79953 232.457 10.3504 46.1326 93.4743 GPRESSAVG: 173000 -43.3153 -44.1246 46.3132 19.9624 -2.88113 230.746 10.1321 41.8155 98.6456 TIMING: 173000 CPU: 545.543, 0.00409705/step Wall: 545.543, 0.00409705/step, 0.372148 hours remaining, 236.003906 MB of memory in use. ENERGY: 173000 3970.3798 20548.4923 14746.3471 274.0515 -203209.7126 3149.3574 112.3240 0.0000 52016.7283 -108392.0321 298.9409 -160408.7604 -108030.5205 298.8802 182.8618 212.5406 767233.9609 16.8537 17.4831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 PRESSURE: 173040 26.1661 14.5502 204.76 7.29815 261.919 90.3698 134.556 31.0053 267.48 GPRESSURE: 173040 33.1775 43.1336 207.273 -91.8023 344.743 108.605 135.857 24.14 241.079 PRESSAVG: 173040 93.7465 53.7246 113.483 55.6687 -109.846 62.1322 50.6929 -63.6367 6.41925 GPRESSAVG: 173040 88.2475 58.6665 120.529 53.6187 -99.7904 59.4327 38.3156 -55.4098 0.0750755 TIMING: 173040 CPU: 545.67, 0.00315735/step Wall: 545.67, 0.00315735/step, 0.286757 hours remaining, 236.003906 MB of memory in use. ENERGY: 173040 3937.4008 20391.5594 14722.1229 220.5292 -203209.6108 3143.2667 110.5168 0.0000 52031.0567 -108653.1581 299.0232 -160684.2148 -108298.4356 299.2515 185.1883 206.3331 766179.0435 -3.2267 -3.8226 PRESSURE: 173080 84.7168 -48.0292 31.007 -81.8413 106.049 -191.874 -22.3975 -128.986 -128.09 GPRESSURE: 173080 96.7926 20.5865 -5.92577 24.9981 132.614 -303.605 -10.005 -114.733 -93.6215 PRESSAVG: 173080 -11.9303 30.5592 116.773 10.2947 79.1453 9.64839 40.6382 11.3728 -39.7526 GPRESSAVG: 173080 -8.30968 25.7582 110.677 11.0011 75.2136 15.9802 57.0813 10.8379 -38.6771 TIMING: 173080 CPU: 545.793, 0.00308919/step Wall: 545.793, 0.00308919/step, 0.280532 hours remaining, 236.003906 MB of memory in use. ENERGY: 173080 3896.8890 20384.1361 14808.2604 250.2123 -203097.6519 3191.2320 121.5821 0.0000 51891.7023 -108553.6377 298.2223 -160445.3400 -108200.5192 298.3032 20.8916 45.2616 767141.7309 9.1541 9.4089 PRESSURE: 173120 149.705 2.47095 0.278929 -60.5549 168.813 -238.189 20.4482 -131.366 227.21 GPRESSURE: 173120 199.076 -20.007 -17.2929 -149.416 217.268 -224.801 151.568 -215.247 207.066 PRESSAVG: 173120 43.3192 8.8219 -28.1823 -37.2416 -41.5144 -52.9195 -38.139 27.2935 -58.279 GPRESSAVG: 173120 42.5354 6.56549 -20.3932 -35.2925 -43.1292 -53.3546 -50.1373 21.2934 -57.5081 TIMING: 173120 CPU: 545.917, 0.0030936/step Wall: 545.917, 0.0030936/step, 0.280899 hours remaining, 236.003906 MB of memory in use. ENERGY: 173120 3913.6772 20425.7748 14742.8836 255.3134 -203415.8415 3377.5147 125.0878 0.0000 52131.0813 -108444.5087 299.5980 -160575.5900 -108092.4576 299.0658 181.9093 207.8032 767059.2966 -18.8247 -19.3673 PRESSURE: 173160 -241.42 104.709 41.9184 9.18163 -38.6893 -121.703 128.643 5.23342 -256.945 GPRESSURE: 173160 -151.977 151.513 89.4437 10.1592 -73.1844 -165.495 158.171 25.8482 -251.149 PRESSAVG: 173160 -55.0399 7.46918 -6.23815 -74.2128 33.2132 -117.155 53.2548 7.69329 27.4202 GPRESSAVG: 173160 -57.3707 10.4447 -7.98489 -77.7854 34.0074 -124.37 44.4675 -0.643999 28.0212 TIMING: 173160 CPU: 546.041, 0.00309728/step Wall: 546.041, 0.00309728/step, 0.281199 hours remaining, 236.003906 MB of memory in use. ENERGY: 173160 4032.3600 20414.4757 14735.4554 249.4433 -203152.6712 3172.9103 132.4769 0.0000 51937.2306 -108478.3190 298.4840 -160415.5496 -108120.5393 298.8176 -179.0182 -158.7698 768178.7027 1.8645 1.5526 PRESSURE: 173200 -139.411 41.4826 -54.5105 -77.0165 -372.796 -167.109 61.258 -147.778 149.88 GPRESSURE: 173200 -44.0429 132.58 -104.836 -162.204 -359.886 -154.213 -2.83266 17.9932 136.293 PRESSAVG: 173200 42.1163 52.5498 -98.8225 -63.5511 -37.1655 -105.453 11.3264 -40.3176 7.01565 GPRESSAVG: 173200 39.1178 58.4217 -108.558 -60.2678 -34.202 -103.439 19.8261 -27.7874 7.82736 TIMING: 173200 CPU: 546.165, 0.00309288/step Wall: 546.165, 0.00309287/step, 0.280764 hours remaining, 236.003906 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: 173200 3876.6478 20448.1721 14713.6820 248.1681 -203109.2386 3307.4100 123.7119 0.0000 51910.1256 -108481.3210 298.3282 -160391.4466 -108124.9524 298.4371 -120.7757 -89.2120 768860.6006 3.9888 4.2477 PRESSURE: 173240 -165.801 183.365 -64.9509 115.87 -29.7681 31.3967 48.7944 16.301 -401.929 GPRESSURE: 173240 -146.898 160.449 -150.257 39.6333 -65.4326 -34.1367 215.84 -50.987 -332.177 PRESSAVG: 173240 -31.3423 65.5859 -37.3625 -35.0798 -40.1985 -26.054 73.0706 -24.0239 -12.0785 GPRESSAVG: 173240 -24.8032 61.7739 -39.0809 -45.9696 -49.2522 -13.4731 93.2767 -32.6089 -9.04255 TIMING: 173240 CPU: 546.289, 0.0031067/step Wall: 546.289, 0.0031067/step, 0.281985 hours remaining, 236.003906 MB of memory in use. ENERGY: 173240 4024.5479 20497.3682 14724.7304 244.3485 -203042.9123 3138.1990 113.5552 0.0000 51944.6213 -108355.5418 298.5265 -160300.1631 -107993.5886 298.1846 -199.1658 -181.5026 768206.8633 -27.8731 -27.6993 PRESSURE: 173280 45.3751 85.851 -118.447 113.111 157.905 -134.146 -42.0954 -121.054 -193.354 GPRESSURE: 173280 48.661 24.0665 -117.617 144.197 215.481 -153.252 14.6067 -57.5541 -165.233 PRESSAVG: 173280 -13.4909 -23.9427 -101.409 -42.9605 68.8624 44.9086 7.45897 43.1947 -42.5773 GPRESSAVG: 173280 -20.3374 -33.7768 -94.7092 -31.4365 74.1321 35.724 -9.95308 47.8416 -41.3863 TIMING: 173280 CPU: 546.412, 0.00308049/step Wall: 546.412, 0.00308049/step, 0.279572 hours remaining, 236.003906 MB of memory in use. ENERGY: 173280 4067.6410 20397.8470 14737.9252 256.3129 -202801.6262 2980.4194 118.6373 0.0000 52035.1575 -108207.6859 299.0468 -160242.8434 -107845.2334 299.0061 3.3090 32.9696 767529.1681 4.2648 4.1362 PRESSURE: 173320 -221.755 -108.004 -20.2844 -51.4418 98.6095 -253.984 4.53354 -224.035 -59.6566 GPRESSURE: 173320 -96.9059 -127.617 6.54266 33.0817 72.8669 -271.407 -25.7752 -140.844 -89.9321 PRESSAVG: 173320 -47.7037 17.4037 -28.043 67.0005 -9.35938 6.35153 14.715 24.642 22.0157 GPRESSAVG: 173320 -40.6629 29.8802 -34.8139 63.5675 -9.25852 2.03492 25.0344 15.5267 15.9724 TIMING: 173320 CPU: 546.536, 0.00309082/step Wall: 546.536, 0.00309082/step, 0.280475 hours remaining, 236.003906 MB of memory in use. ENERGY: 173320 4077.7343 20386.2437 14804.8581 258.2969 -202729.4543 2959.1294 115.1569 0.0000 51947.0854 -108180.9495 298.5406 -160128.0350 -107821.9241 298.7219 -60.9340 -37.9903 768892.0456 -11.6825 -11.3163 PRESSURE: 173360 -348.582 26.9462 295.824 78.8153 -262.208 45.3278 230.863 67.0989 9.86786 GPRESSURE: 173360 -370.376 31.3902 261.133 100.246 -203.811 38.0039 107.923 95.9517 40.5695 PRESSAVG: 173360 19.9744 -40.3909 38.2149 17.782 4.65753 -79.8387 19.972 -47.1274 -31.3767 GPRESSAVG: 173360 23.7808 -43.6865 42.4381 18.1952 0.871064 -85.0158 16.6485 -31.6196 -32.1071 TIMING: 173360 CPU: 546.66, 0.0031007/step Wall: 546.66, 0.0031007/step, 0.281337 hours remaining, 236.003906 MB of memory in use. ENERGY: 173360 3978.2242 20478.4024 14750.4500 236.6740 -202578.9333 2793.2742 125.4507 0.0000 51964.9688 -108251.4890 298.6434 -160216.4578 -107889.0607 299.2292 -200.3072 -177.8724 768699.1272 -2.2483 -2.4851 PRESSURE: 173400 154.385 118.004 86.0251 128.874 81.5545 0.0535698 -11.0437 96.1383 -268.893 GPRESSURE: 173400 145.042 235.662 136.717 197.126 89.8327 -67.3822 -42.9879 91.9936 -176.187 PRESSAVG: 173400 65.9459 27.8322 98.5357 54.3283 22.6604 -33.7248 12.7697 17.9411 -1.53685 GPRESSAVG: 173400 59.4106 28.3218 99.1665 56.2672 26.7714 -21.5698 9.09172 17.3622 2.07938 TIMING: 173400 CPU: 546.784, 0.00310253/step Wall: 546.784, 0.00310253/step, 0.281468 hours remaining, 236.003906 MB of memory in use. ENERGY: 173400 3979.4554 20455.7715 14798.7931 221.1187 -203035.4808 3030.5154 124.7119 0.0000 52287.3988 -108137.7161 300.4964 -160425.1149 -107775.6509 299.1869 -10.9844 19.5626 767259.0542 29.0231 29.4205 PRESSURE: 173440 88.0066 -92.0674 -24.0657 -109.207 18.0382 -268.44 -73.5969 -153.71 243.581 GPRESSURE: 173440 119.547 -180.753 28.505 -193.261 34.869 -259.79 -137.79 -94.7696 270.829 PRESSAVG: 173440 29.3246 36.5724 57.8318 34.5922 -141.486 -90.3419 -19.449 16.6767 61.9998 GPRESSAVG: 173440 29.2359 23.2212 53.8012 43.4242 -139.22 -95.4197 -26.0311 2.27215 59.8293 TIMING: 173440 CPU: 546.908, 0.00309838/step Wall: 546.908, 0.00309837/step, 0.281057 hours remaining, 236.003906 MB of memory in use. ENERGY: 173440 3952.2685 20504.7633 14711.7871 248.6823 -202727.1776 2877.9866 113.6236 0.0000 52199.1730 -108118.8933 299.9894 -160318.0663 -107756.7021 299.1186 116.5421 141.7484 767699.0884 -16.7206 -16.7182 PRESSURE: 173480 48.5565 38.2481 92.1897 25.3521 219.531 -39.2964 53.2119 18.1897 -34.5615 GPRESSURE: 173480 20.6179 89.2073 138.107 128.209 320.68 37.9274 -26.548 15.4361 -2.22381 PRESSAVG: 173480 -20.4735 131.698 7.44098 107.878 -29.0698 -67.8052 -28.4399 15.3055 -25.4717 GPRESSAVG: 173480 -19.7709 134.992 13.3273 96.18 -26.0751 -72.067 -30.7298 16.4124 -27.6392 TIMING: 173480 CPU: 547.031, 0.00307069/step Wall: 547.031, 0.00307069/step, 0.278512 hours remaining, 236.003906 MB of memory in use. ENERGY: 173480 3947.7690 20429.1961 14819.8633 233.7026 -203375.6775 3454.7822 111.4972 0.0000 52169.2075 -108209.6596 299.8172 -160378.8671 -107840.5041 298.9235 77.8421 113.0246 766007.3223 -25.0050 -24.4951 PRESSURE: 173520 2.19755 129.461 107.256 152.215 78.5673 369.256 51.2802 348.068 173.887 GPRESSURE: 173520 89.4706 127.476 108.088 144.583 121.206 328.023 -9.60368 334.632 113.772 PRESSAVG: 173520 137.701 -32.3523 67.6952 -22.951 -30.355 41.4077 12.6229 69.1456 -85.0244 GPRESSAVG: 173520 134.887 -22.3395 60.8818 -29.1027 -37.0285 41.0428 26.0912 83.8487 -76.571 TIMING: 173520 CPU: 547.154, 0.0030874/step Wall: 547.154, 0.0030874/step, 0.279993 hours remaining, 236.003906 MB of memory in use. ENERGY: 173520 3965.3145 20608.6298 14820.1031 247.6203 -203101.4004 2946.0727 118.1938 0.0000 52249.3112 -108146.1550 300.2775 -160395.4662 -107779.4571 300.0597 84.8839 108.1496 766777.5784 7.4404 7.0957 PRESSURE: 173560 -134.18 178.205 -9.16054 173.299 -266.927 78.5225 -53.5739 6.25284 244.319 GPRESSURE: 173560 -61.7173 272.978 21.0217 115.471 -217.344 99.0162 -22.8698 33.0042 226.3 PRESSAVG: 173560 15.246 50.292 21.6182 65.8413 84.2085 166.467 -37.7059 126.604 6.56004 GPRESSAVG: 173560 16.9614 59.0339 18.1116 68.3434 85.1591 168.414 -30.8702 112.067 3.12779 TIMING: 173560 CPU: 547.278, 0.00308625/step Wall: 547.278, 0.00308625/step, 0.279854 hours remaining, 236.003906 MB of memory in use. ENERGY: 173560 3954.2012 20663.8116 14811.8305 242.2128 -203037.1812 3114.6875 122.4486 0.0000 51957.1949 -108170.7940 298.5987 -160127.9889 -107808.3786 300.2156 -52.2625 -17.5869 766945.8347 35.3382 35.0828 PRESSURE: 173600 -358.608 80.8755 -77.8453 17.0414 -445.454 144.992 -68.7398 72.2823 194.808 GPRESSURE: 173600 -363.879 58.8479 -95.0998 -42.8287 -419.273 188.794 -76.498 3.85172 237.676 PRESSAVG: 173600 36.0772 38.3965 92.683 6.10918 -36.2475 59.6495 66.5922 -2.56623 62.4223 GPRESSAVG: 173600 37.6339 23.6518 101.886 15.9795 -40.1429 60.5586 46.806 4.54669 64.7054 TIMING: 173600 CPU: 547.402, 0.00310409/step Wall: 547.402, 0.00310409/step, 0.281438 hours remaining, 236.003906 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: 173600 4026.4833 20659.4339 14834.5687 247.9324 -202906.8084 2804.0539 124.8918 0.0000 51953.5272 -108255.9171 298.5776 -160209.4444 -107907.5605 299.4034 -203.0847 -181.8251 766337.2259 20.7507 20.7321 PRESSURE: 173640 45.9708 28.2908 -141.965 -52.8445 70.3777 73.8251 -60.6343 -27.9202 -152.17 GPRESSURE: 173640 57.171 -33.7308 -64.1241 19.6328 87.5374 43.6249 -60.4945 -148.413 -89.1086 PRESSAVG: 173640 84.5567 44.0415 -87.6259 -33.015 51.2921 67.6704 -25.2701 -14.0832 -29.4936 GPRESSAVG: 173640 77.8575 44.6578 -77.296 -40.0926 55.3887 71.7673 -31.1567 -24.4525 -25.7662 TIMING: 173640 CPU: 547.526, 0.00309241/step Wall: 547.526, 0.00309241/step, 0.280344 hours remaining, 236.003906 MB of memory in use. ENERGY: 173640 4005.9551 20673.0542 14765.1510 236.0873 -202923.7284 2980.3895 120.5377 0.0000 51918.0028 -108224.5509 298.3735 -160142.5537 -107861.5004 299.4244 -11.9406 18.5333 767305.0783 35.4517 35.8267 PRESSURE: 173680 202.47 141.606 110.627 73.5941 202.176 1.59555 140.292 -119.999 176.556 GPRESSURE: 173680 224.442 202.886 114.264 30.611 209.538 6.44294 115.159 -1.18417 232.638 PRESSAVG: 173680 -76.4609 44.206 -127.256 -35.6807 19.7914 43.8065 -70.992 -75.3058 -38.0714 GPRESSAVG: 173680 -76.7714 53.0674 -128.213 -31.015 22.2893 40.2068 -61.4419 -61.2665 -38.041 TIMING: 173680 CPU: 547.649, 0.00308757/step Wall: 547.649, 0.00308757/step, 0.279871 hours remaining, 236.003906 MB of memory in use. ENERGY: 173680 3985.1707 20597.7287 14910.6759 240.7013 -203276.4358 3318.8996 127.5291 0.0000 51877.8556 -108217.8749 298.1427 -160095.7305 -107859.4391 298.8864 193.7341 222.2063 767138.5972 -31.5803 -30.8410 PRESSURE: 173720 131.603 200.836 -366.71 162.398 -41.6924 16.2583 -384.264 -79.1707 5.39387 GPRESSURE: 173720 152.078 203.531 -311.519 183.678 15.8095 -75.7836 -324.494 -103.87 16.4923 PRESSAVG: 173720 -42.7691 150.474 -151.867 99.152 32.1528 59.7496 -149.22 -39.8926 2.93608 GPRESSAVG: 173720 -31.6266 149.565 -161.123 94.8891 29.7843 62.1039 -139.321 -52.6327 -6.84784 TIMING: 173720 CPU: 547.773, 0.00309214/step Wall: 547.773, 0.00309214/step, 0.280251 hours remaining, 236.003906 MB of memory in use. ENERGY: 173720 4009.8760 20533.6043 14812.0557 231.8986 -203266.9707 3236.5118 118.9170 0.0000 52122.5877 -108201.5196 299.5492 -160324.1073 -107849.0619 299.9733 31.7681 61.4599 766395.1399 -2.5601 -2.8967 PRESSURE: 173760 36.4463 2.39436 -28.3225 -65.3521 122.751 28.1523 -62.5888 -21.8193 135.743 GPRESSURE: 173760 110.69 95.2619 58.6607 -195.89 153.998 -87.5618 -55.6233 -0.600505 123 PRESSAVG: 173760 118.116 88.9124 -82.067 38.6989 -23.6166 117.98 -116.24 33.8158 89.183 GPRESSAVG: 173760 112.973 89.4514 -74.5123 43.9517 -21.5689 123.598 -120.424 47.9889 92.4138 TIMING: 173760 CPU: 547.896, 0.00307384/step Wall: 547.896, 0.00307384/step, 0.278558 hours remaining, 236.003906 MB of memory in use. ENERGY: 173760 3947.0592 20601.0374 14734.5239 254.3001 -203116.6755 3114.8825 115.7827 0.0000 52216.2443 -108132.8455 300.0875 -160349.0898 -107760.4701 299.8191 98.3134 129.2291 765997.2167 61.2273 61.2725 PRESSURE: 173800 -280.837 279.564 25.8281 233.327 -385.603 218.732 12.3775 243.624 -771.018 GPRESSURE: 173800 -215.77 264.003 -87.947 211.677 -464.094 160.2 -50.2922 120.115 -686.673 PRESSAVG: 173800 38.0211 51.6604 14.0155 -11.4005 -45.454 45.2285 -9.56208 29.1889 37.5832 GPRESSAVG: 173800 41.3911 44.3039 6.1557 -9.16189 -48.9512 41.3039 -16.6018 18.1984 37.1434 TIMING: 173800 CPU: 548.02, 0.00311248/step Wall: 548.02, 0.00311248/step, 0.282025 hours remaining, 236.003906 MB of memory in use. ENERGY: 173800 3971.3168 20654.4929 14750.3276 253.7066 -202904.7687 2798.0961 127.5270 0.0000 52221.8194 -108127.4823 300.1195 -160349.3016 -107764.4466 299.4861 -479.1527 -455.5126 766756.9759 10.0501 9.8611 PRESSURE: 173840 38.1872 93.9897 21.6011 139.402 -47.7819 141.254 51.8752 226.878 276.621 GPRESSURE: 173840 70.5396 54.2081 64.6572 188.136 27.2305 138.447 235.051 219.708 243.075 PRESSAVG: 173840 91.1387 82.0306 -127.287 85.1884 -31.6764 -31.659 -111.289 34.9238 -29.3223 GPRESSAVG: 173840 90.5716 87.2337 -127.203 79.7518 -28.116 -38.5011 -100.497 51.376 -32.7374 TIMING: 173840 CPU: 548.145, 0.00311487/step Wall: 548.145, 0.00311487/step, 0.282207 hours remaining, 236.003906 MB of memory in use. ENERGY: 173840 3963.8449 20670.0589 14752.6930 242.9382 -203324.0236 3352.6372 125.6721 0.0000 52221.3076 -107994.8717 300.1166 -160216.1793 -107639.2298 300.4849 89.0086 113.6150 765720.7715 10.0467 9.9061 PRESSURE: 173880 -82.2268 55.7132 -14.6197 115.07 -84.6465 -186.527 -44.6015 -102.16 -286.32 GPRESSURE: 173880 -39.0499 -34.2353 -10.8457 19.9408 -40.9151 -176.971 -45.7858 -72.9759 -283.979 PRESSAVG: 173880 137.444 -84.4627 46.8008 -30.9956 49.636 -104.446 45.0589 -22.5541 67.8697 GPRESSAVG: 173880 137.878 -89.6066 53.42 -29.4007 46.8288 -95.9949 43.173 -31.5012 72.1079 TIMING: 173880 CPU: 548.268, 0.00308527/step Wall: 548.268, 0.00308526/step, 0.279491 hours remaining, 236.003906 MB of memory in use. ENERGY: 173880 4022.9711 20479.2272 14761.5374 240.5838 -202648.5762 2842.2672 113.5563 0.0000 52184.1965 -108004.2368 299.9033 -160188.4333 -107637.6197 299.8646 -151.0646 -121.3146 765265.6882 84.9831 85.6050 PRESSURE: 173920 80.5933 -173.899 -2.05966 -129.427 -157.418 -9.62492 -39.066 54.2787 127.501 GPRESSURE: 173920 79.9103 -104.434 112.673 -126.103 -109.448 114.283 -95.1573 55.5802 158.809 PRESSAVG: 173920 44.5279 -111.562 17.0514 -63.7749 -66.2501 15.3063 -24.5795 100.586 -38.864 GPRESSAVG: 173920 41.8685 -106.238 11.0585 -63.5637 -62.5298 19.0312 -23.3696 85.605 -40.2508 TIMING: 173920 CPU: 548.393, 0.00311496/step Wall: 548.393, 0.00311496/step, 0.282147 hours remaining, 236.003906 MB of memory in use. ENERGY: 173920 4015.7851 20730.5897 14774.0656 262.0152 -202779.9069 2824.4116 115.7013 0.0000 52097.0690 -107960.2694 299.4026 -160057.3384 -107598.2766 299.6900 16.8919 43.0905 766189.7542 -20.1954 -20.3040 PRESSURE: 173960 109.102 -106.678 126.655 -52.4522 -112.308 -231.047 166.249 -214.809 461.486 GPRESSURE: 173960 106.456 -86.3826 39.6461 -90.041 -49.2441 -236.142 124.632 -149.21 488.266 PRESSAVG: 173960 28.4544 -98.9114 -46.4902 -47.2904 -82.2321 -124.122 -43.9909 -80.8147 25.9583 GPRESSAVG: 173960 31.0038 -104.544 -52.0609 -49.9742 -83.0108 -133.909 -45.6306 -70.554 23.873 TIMING: 173960 CPU: 548.516, 0.00308404/step Wall: 548.516, 0.00308404/step, 0.279312 hours remaining, 236.003906 MB of memory in use. ENERGY: 173960 4035.0100 20735.5012 14823.8283 218.3475 -203038.7687 3000.0418 127.2203 0.0000 52135.4480 -107963.3716 299.6231 -160098.8196 -107605.5981 299.9401 152.7602 181.8260 766056.8760 -9.2731 -9.3780 WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 174000 -183.292 -155.856 -205.103 -112.481 54.8116 15.8066 -158.317 4.27499 255.741 GPRESSURE: 174000 -95.4534 -23.5394 -156.784 -104.884 97.4761 4.04607 -2.14336 -26.264 201.814 PRESSAVG: 174000 131.088 -109.132 -140.681 -59.6936 -40.0055 -85.4787 -94.0153 -83.4701 1.05507 GPRESSAVG: 174000 129.551 -103.725 -133.795 -60.3089 -38.5031 -92.9799 -98.018 -74.5052 1.69684 TIMING: 174000 CPU: 548.65, 0.003343/step Wall: 548.65, 0.00334299/step, 0.302727 hours remaining, 236.003906 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: 174000 4004.6798 20561.5688 14821.0183 240.7329 -203292.1516 3123.4394 118.9633 0.0000 52503.5120 -107918.2371 301.7384 -160421.7491 -107546.5402 300.5838 42.4201 67.9454 765036.1163 30.7127 30.9151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES PRESSURE: 174040 141.87 102.322 -40.5727 128.225 -359.51 104.463 -61.2782 82.7728 -357.929 GPRESSURE: 174040 90.6552 85.3572 -27.784 59.3509 -292.54 85.7645 -13.9113 183.013 -284.206 PRESSAVG: 174040 135.661 -8.34807 -59.3406 21.2227 -118.629 17.0037 -52.3213 -2.84854 -20.118 GPRESSAVG: 174040 133.73 -13.2303 -54.206 30.8342 -120.876 22.916 -61.654 -14.9213 -14.6113 TIMING: 174040 CPU: 548.818, 0.00420417/step Wall: 548.818, 0.00420417/step, 0.380665 hours remaining, 236.003906 MB of memory in use. ENERGY: 174040 3950.6498 20731.2525 14896.5398 238.8823 -202719.9886 2848.7681 120.7827 0.0000 51896.0680 -108037.0454 298.2474 -159933.1134 -107668.4075 300.0601 -191.8561 -162.0301 765173.6230 -1.0288 -0.5857 PRESSURE: 174080 95.203 133.309 179.16 91.7915 -30.0559 -9.86421 154.32 -32.2555 335.305 GPRESSURE: 174080 167.693 117.09 190.107 154.5 -11.7772 27.5368 -10.6393 -68.5789 313.511 PRESSAVG: 174080 51.9845 8.40885 -90.3978 10.2792 -70.1279 49.297 -115.379 25.3259 16.6554 GPRESSAVG: 174080 53.3661 -3.54024 -94.9931 1.88698 -67.1858 48.603 -105.464 28.2474 13.0435 TIMING: 174080 CPU: 548.941, 0.0030819/step Wall: 548.941, 0.0030819/step, 0.279015 hours remaining, 236.003906 MB of memory in use. ENERGY: 174080 4135.7144 20636.4156 14781.7180 248.3828 -202932.6949 3104.2915 117.0657 0.0000 52015.4257 -107893.6811 298.9334 -159909.1068 -107531.8884 300.2382 133.4839 156.4757 764566.6395 -0.4960 -0.2587 PRESSURE: 174120 271.794 316.991 286.679 224.942 96.8745 -11.036 234.923 -34.7655 77.6262 GPRESSURE: 174120 200.44 166.835 255.237 270.449 149.952 12.5199 253.815 -106.859 178.751 PRESSAVG: 174120 105.635 30.6819 107.54 -37.5025 -99.0729 79.6195 70.7865 71.542 -27.6508 GPRESSAVG: 174120 101.978 47.0602 102.038 -26.3147 -96.4277 86.3673 73.2505 69.1359 -26.3705 TIMING: 174120 CPU: 549.065, 0.00308374/step Wall: 549.065, 0.00308374/step, 0.279147 hours remaining, 236.003906 MB of memory in use. ENERGY: 174120 4003.2681 20488.9476 14820.1983 259.3833 -202802.7227 2931.0965 134.1482 0.0000 52195.7439 -107969.9368 299.9697 -160165.6806 -107607.9281 299.9505 148.7648 176.3809 765094.4554 -7.0296 -6.9400 PRESSURE: 174160 -279.527 111.078 233.32 66.6531 -155.76 11.2293 152.879 -84.7047 220.338 GPRESSURE: 174160 -297.63 146.976 200.935 -28.1987 -124.265 -34.217 99.1742 -54.5515 265.355 PRESSAVG: 174160 -96.0494 113.873 123.405 35.1635 -6.71185 94.1176 55.9309 15.6456 53.6293 GPRESSAVG: 174160 -93.1826 107.311 120.841 12.3708 -10.2076 90.6238 48.0146 20.2395 54.7623 TIMING: 174160 CPU: 549.188, 0.00309595/step Wall: 549.188, 0.00309595/step, 0.280218 hours remaining, 236.003906 MB of memory in use. ENERGY: 174160 4010.8721 20683.1839 14759.5111 233.7093 -203078.7216 3336.0173 138.9430 0.0000 52020.2457 -107896.2391 298.9611 -159916.4849 -107532.7855 299.9815 -71.6497 -52.1802 766877.7374 -16.3773 -16.2093 PRESSURE: 174200 41.6304 -53.1915 -3.93628 -37.2343 -86.9248 56.4727 -26.2175 37.1483 -253.71 GPRESSURE: 174200 148.462 -23.5691 -117.112 -20.9702 -122.126 121.488 -10.9665 121.532 -258.088 PRESSAVG: 174200 64.1754 24.9666 51.545 9.03362 -41.2356 171.894 -6.7877 109.836 12.4923 GPRESSAVG: 174200 61.8535 33.3407 54.9675 23.9572 -36.5892 167.895 -0.063797 104.92 10.113 TIMING: 174200 CPU: 549.312, 0.00310045/step Wall: 549.312, 0.00310045/step, 0.280591 hours remaining, 236.003906 MB of memory in use. ENERGY: 174200 4107.2749 20744.5348 14818.0170 237.2451 -203203.5165 3145.9741 127.7654 0.0000 52089.1919 -107933.5134 299.3573 -160022.7053 -107584.1657 300.0674 -99.6681 -77.2507 767215.8111 11.8107 11.7924 PRESSURE: 174240 -1.01094 33.1755 -76.6883 91.538 -149.886 77.6168 -34.6856 128.098 236.31 GPRESSURE: 174240 1.8834 14.8394 -77.6849 187.763 -14.8068 58.5411 -2.29302 224.422 189.081 PRESSAVG: 174240 92.0861 38.0333 -17.1567 79.2664 -2.6663 -90.5235 -5.89794 -69.5892 24.9775 GPRESSAVG: 174240 99.279 24.4625 -14.2707 83.6699 -8.25867 -83.9942 -5.06933 -65.8386 22.974 TIMING: 174240 CPU: 549.437, 0.00310725/step Wall: 549.437, 0.00310725/step, 0.281172 hours remaining, 236.003906 MB of memory in use. ENERGY: 174240 4074.9434 20744.8081 14773.1102 242.0149 -202970.9090 2969.0894 114.7124 0.0000 52154.5610 -107897.6697 299.7330 -160052.2307 -107536.3826 300.6896 28.4710 58.7193 767885.2495 38.1324 37.9981 PRESSURE: 174280 56.4468 -85.3133 -56.0437 -39.948 207.657 -79.6678 0.574238 -31.2401 7.19199 GPRESSURE: 174280 124.972 -91.8831 -16.1461 -61.3124 145.325 -56.2076 -44.7728 50.7236 79.7748 PRESSAVG: 174280 -15.8301 -135.418 -127.655 -78.8388 0.451932 -23.1374 -69.2314 26.7235 49.3433 GPRESSAVG: 174280 -24.3532 -130.031 -128.656 -81.7684 -0.817343 -28.734 -68.4063 30.3581 58.7821 TIMING: 174280 CPU: 549.56, 0.00309172/step Wall: 549.56, 0.00309172/step, 0.279732 hours remaining, 236.003906 MB of memory in use. ENERGY: 174280 4005.9389 20657.3213 14739.9927 236.0983 -203227.3385 3405.5550 109.3250 0.0000 52146.7439 -107926.3633 299.6881 -160073.1073 -107559.9292 300.2013 90.4318 116.6908 767681.8823 11.3217 11.2039 PRESSURE: 174320 279.846 -36.7867 73.866 -52.5305 35.5233 -9.95812 65.099 15.7018 87.8408 GPRESSURE: 174320 236.56 31.0352 62.8798 -116.962 178.796 -30.7441 17.9009 -7.6691 57.5174 PRESSAVG: 174320 108.748 -16.6664 34.3749 -6.41836 -130.903 -1.33832 59.3133 40.8539 49.935 GPRESSAVG: 174320 113.905 -13.6869 41.7162 -8.7527 -131.119 1.68032 52.7854 36.7295 44.3178 TIMING: 174320 CPU: 549.684, 0.0030838/step Wall: 549.684, 0.00308381/step, 0.278982 hours remaining, 236.003906 MB of memory in use. ENERGY: 174320 3909.5856 20678.7610 14743.0530 260.3579 -203258.6807 3444.1932 112.2492 0.0000 52241.0939 -107869.3869 300.2303 -160110.4808 -107504.9648 300.2182 134.4035 157.6244 769191.7870 9.2601 9.0346 PRESSURE: 174360 133.987 -18.4702 -24.6682 -19.0772 -53.928 74.2095 -90.2543 7.45177 -124.545 GPRESSURE: 174360 200.335 -81.9628 -128.816 -94.1894 -100.488 118.05 -70.1155 -123.902 -66.9054 PRESSAVG: 174360 61.8509 76.216 -14.1408 64.0805 -187.273 -71.3641 -60.3904 -94.0778 4.89153 GPRESSAVG: 174360 55.5511 69.1158 -31.8293 60.1078 -183.984 -73.0597 -58.8444 -91.4492 7.04307 TIMING: 174360 CPU: 549.807, 0.00308301/step Wall: 549.807, 0.00308301/step, 0.278875 hours remaining, 236.003906 MB of memory in use. ENERGY: 174360 4058.4400 20565.9743 14873.8991 249.5578 -203007.8532 3224.9953 131.1235 0.0000 52111.9938 -107791.8694 299.4883 -159903.8632 -107427.8334 299.6598 -14.8286 10.9804 768381.9431 -40.1770 -40.4632 PRESSURE: 174400 209.131 316.76 250.589 290.559 156.738 -18.0301 211.935 -33.7832 -391.71 GPRESSURE: 174400 204.054 267.932 219.779 132.428 193.123 -33.8596 292.292 39.6946 -336.481 PRESSAVG: 174400 95.7753 111.082 43.9052 98.9852 -48.1046 78.677 -11.4676 34.7658 -37.1282 GPRESSAVG: 174400 103.173 117.061 49.5212 102.85 -53.3018 78.8645 -4.07749 29.1459 -37.2213 TIMING: 174400 CPU: 549.932, 0.00311303/step Wall: 549.932, 0.00311303/step, 0.281556 hours remaining, 236.003906 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: 174400 4082.0110 20476.6591 14729.5504 249.0691 -203133.5059 3352.2621 121.2668 0.0000 52337.7791 -107784.9083 300.7859 -160122.6874 -107416.7889 300.5435 -8.6136 20.2320 766345.4042 3.5142 4.2166 PRESSURE: 174440 86.4826 -84.6307 -240.599 -87.1215 31.81 153.994 -246.665 190.648 -121.931 GPRESSURE: 174440 1.79439 -39.2363 -328.2 -81.8341 104.186 189.641 -362.383 92.706 -30.0904 PRESSAVG: 174440 40.6713 23.5292 -2.95109 9.21491 88.9702 -22.0542 -32.8557 -11.4009 48.3843 GPRESSAVG: 174440 32.7742 23.2708 -3.30752 8.58217 96.6484 -21.9539 -38.7376 -10.3767 48.9973 TIMING: 174440 CPU: 550.055, 0.00309406/step Wall: 550.055, 0.00309406/step, 0.279807 hours remaining, 236.003906 MB of memory in use. ENERGY: 174440 4049.2312 20661.6705 14830.3097 258.2758 -203257.2867 3195.4130 125.5768 0.0000 52326.5886 -107810.2213 300.7216 -160136.8098 -107455.4065 300.6011 -1.2129 25.2968 765896.9436 59.3419 59.4733 PRESSURE: 174480 -147.242 54.3908 -108.582 55.4576 -137.869 -24.4905 -20.3796 -14.2225 -101.227 GPRESSURE: 174480 -33.8545 88.2354 -90.0973 -138.345 -131.222 -1.1114 43.773 -70.4925 -151.851 PRESSAVG: 174480 112.198 -49.6713 -221.803 -42.8917 -98.3316 -71.2792 -170.59 -49.3126 31.2742 GPRESSAVG: 174480 114.765 -55.1245 -213.057 -42.2658 -103.538 -67.4493 -167.025 -42.8193 33.8506 TIMING: 174480 CPU: 550.179, 0.00309396/step Wall: 550.179, 0.00309396/step, 0.279762 hours remaining, 236.003906 MB of memory in use. ENERGY: 174480 3982.1419 20743.6034 14815.3105 259.3742 -202990.8888 3065.6741 126.8061 0.0000 52159.6787 -107838.3000 299.7624 -159997.9787 -107471.9937 300.9883 -128.7793 -105.6424 767029.2147 15.0468 15.0259 PRESSURE: 174520 -46.087 -54.0131 7.81054 -9.66171 -178.965 -22.5205 -0.761199 -48.3719 -125.174 GPRESSURE: 174520 -10.9141 70.4157 -70.9223 -0.0184383 -136.683 -2.408 -9.89951 -96.2403 -127.926 PRESSAVG: 174520 26.224 45.5457 -45.2836 65.6436 -115.895 -13.2241 11.6321 -27.7381 -37.338 GPRESSAVG: 174520 32.7585 43.1671 -48.2476 72.2563 -117.294 -7.38552 14.4268 -30.4185 -42.8116 TIMING: 174520 CPU: 550.302, 0.00307754/step Wall: 550.302, 0.00307754/step, 0.278244 hours remaining, 236.003906 MB of memory in use. ENERGY: 174520 3958.4794 20661.0321 14823.0860 247.1769 -202601.7326 2740.9195 122.4772 0.0000 52192.1003 -107856.4611 299.9487 -160048.5614 -107492.2366 299.8318 -116.7417 -91.8410 767135.8667 -42.3362 -42.4492 PRESSURE: 174560 -0.437081 -86.2093 13.499 -94.1241 158.263 99.2732 5.3337 38.308 -172.44 GPRESSURE: 174560 4.83304 -32.3493 -0.272032 -125.595 230.587 89.0498 65.3141 -140.751 -184.079 PRESSAVG: 174560 12.2343 -21.9211 32.7035 7.0826 -79.6467 48.8227 11.2498 3.66357 -26.1233 GPRESSAVG: 174560 5.69675 -18.2329 28.3974 8.841 -73.2622 41.1012 4.8528 -9.33219 -25.8685 TIMING: 174560 CPU: 550.426, 0.00310254/step Wall: 550.426, 0.00310254/step, 0.28047 hours remaining, 236.003906 MB of memory in use. ENERGY: 174560 4067.9493 20666.2093 14805.0794 231.3396 -202947.6354 3117.5888 124.1116 0.0000 52002.9430 -107932.4145 298.8616 -159935.3575 -107585.1110 299.5898 -4.8713 17.1136 765945.4499 -31.1786 -31.1447 PRESSURE: 174600 -76.1368 45.7635 53.4572 11.296 -94.1963 102.896 129.494 13.2935 279.408 GPRESSURE: 174600 -68.0312 4.19386 56.0544 -36.5733 -11.8499 110.983 -29.7493 -45.9288 256.61 PRESSAVG: 174600 -80.1015 25.8362 -24.4332 -4.17982 46.0571 -19.45 7.03482 -114.437 53.5571 GPRESSAVG: 174600 -75.9449 33.0214 -24.2975 -13.6195 39.3414 -16.008 10.8391 -108.568 55.2417 TIMING: 174600 CPU: 550.55, 0.00308081/step Wall: 550.55, 0.00308081/step, 0.278471 hours remaining, 236.003906 MB of memory in use. ENERGY: 174600 3949.3440 20570.2921 14801.9902 260.7457 -203194.3218 3074.0288 132.6682 0.0000 52446.0332 -107959.2197 301.4081 -160405.2529 -107593.3372 299.8526 36.3584 58.9096 765502.9452 6.5042 6.2127 PRESSURE: 174640 206.387 144.639 -183.335 119.018 56.7828 142.453 -116.942 103.187 -469.576 GPRESSURE: 174640 258.895 208.219 -222.999 65.739 38.1759 214.826 -118.441 212.071 -429.733 PRESSAVG: 174640 -10.6734 -30.0235 8.12752 -63.1731 50.7006 5.55944 91.4439 -66.0743 -14.1385 GPRESSAVG: 174640 -10.7439 -30.5944 16.0664 -61.6868 50.3219 3.94121 91.3305 -48.8545 -11.5218 TIMING: 174640 CPU: 550.673, 0.0030938/step Wall: 550.673, 0.0030938/step, 0.279611 hours remaining, 236.003906 MB of memory in use. ENERGY: 174640 4013.4961 20514.6419 14816.9440 245.7048 -202762.1843 2990.9833 132.8958 0.0000 52074.2127 -107973.3059 299.2712 -160047.5186 -107599.8369 300.3790 -68.8021 -44.2208 767003.3437 8.6295 9.3521 PRESSURE: 174680 32.9086 161.276 -184.022 141.089 -152.558 -189.483 -134.904 -123.212 -431.431 GPRESSURE: 174680 151.355 187.416 -185.095 127.596 -192.428 -233.127 -52.5641 -228.641 -440.177 PRESSAVG: 174680 100.044 118.404 11.0271 98.7692 -74.7298 6.1093 63.9086 24.3946 -4.16592 GPRESSAVG: 174680 96.1976 116.161 6.90895 91.7121 -68.7236 4.38086 66.6832 13.8373 -9.12556 TIMING: 174680 CPU: 550.797, 0.00308345/step Wall: 550.797, 0.00308345/step, 0.278641 hours remaining, 236.003906 MB of memory in use. ENERGY: 174680 3956.6147 20519.6038 14807.8910 234.6539 -203057.9799 3146.9500 123.1910 0.0000 52313.8427 -107955.2328 300.6484 -160269.0755 -107582.4809 299.8062 -183.6933 -160.4168 766214.7437 7.0494 6.1162 PRESSURE: 174720 -218.519 -24.4344 36.5282 -29.6305 -27.1098 -25.8016 13.5969 71.9233 130.116 GPRESSURE: 174720 -201.472 -37.4133 -23.4985 -81.8651 18.0638 16.8349 -37.6843 116.778 163.999 PRESSAVG: 174720 36.3199 58.1402 -48.7653 38.768 -44.3819 -83.4941 -26.6268 4.62345 1.23921 GPRESSAVG: 174720 40.9096 53.2165 -60.3818 53.4508 -48.7428 -76.9023 -35.2576 -2.08138 2.62039 TIMING: 174720 CPU: 550.921, 0.00310373/step Wall: 550.921, 0.00310373/step, 0.28044 hours remaining, 236.003906 MB of memory in use. ENERGY: 174720 4019.2408 20568.7747 14899.8487 255.2895 -203131.2260 3119.2650 128.7363 0.0000 52231.3415 -107908.7294 300.1742 -160140.0709 -107546.1600 299.6311 -38.5044 -6.4699 766020.6507 -2.2743 -1.7376 PRESSURE: 174760 161.776 -56.6118 141.002 -59.0402 -78.009 -6.39037 89.3879 12.3389 119.472 GPRESSURE: 174760 119.981 -118.105 121.312 -175.62 -9.4868 2.609 157.158 92.3456 139.223 PRESSAVG: 174760 -90.8561 -83.6882 138.596 -88.3661 27.8751 -88.9013 90.3398 -26.667 53.0078 GPRESSAVG: 174760 -96.7422 -89.1218 145.941 -88.3065 30.3853 -97.7845 105.046 -18.4474 55.0939 TIMING: 174760 CPU: 551.044, 0.00308444/step Wall: 551.044, 0.00308444/step, 0.278662 hours remaining, 236.003906 MB of memory in use. ENERGY: 174760 4006.7328 20818.0417 14867.7362 244.1038 -203335.8255 3011.3172 120.6855 0.0000 52194.3257 -108072.8826 299.9615 -160267.2083 -107712.0413 299.9536 67.7462 83.2389 764874.3166 -3.3244 -3.7544 PRESSURE: 174800 87.7567 -51.5866 -118.386 -30.3791 -116.679 190.749 -159.722 148.428 -615.645 GPRESSURE: 174800 20.4133 66.6644 -74.4895 -93.1563 -82.3644 252.541 -170.577 109.739 -489.318 PRESSAVG: 174800 -17.0611 52.6564 11.1504 65.5671 16.4579 24.6377 -35.1549 10.0351 41.8628 GPRESSAVG: 174800 -10.9324 59.0853 18.3103 64.7682 16.4235 30.6753 -49.0931 13.6566 37.9551 TIMING: 174800 CPU: 551.168, 0.00309366/step Wall: 551.168, 0.00309366/step, 0.279461 hours remaining, 236.003906 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: 174800 3954.6405 20581.9498 14876.1143 242.1362 -203000.3949 2878.6999 120.5170 0.0000 52219.9074 -108126.4298 300.1085 -160346.3371 -107763.4875 299.8703 -214.8556 -183.7563 765796.3286 13.7532 14.4821 PRESSURE: 174840 -63.4237 264.31 -86.3008 311.45 -44.4112 134.192 -86.1534 99.6629 -53.3008 GPRESSURE: 174840 0.474439 223.514 -115.534 187.507 -78.7059 104.611 -188.6 -17.4641 -21.464 PRESSAVG: 174840 56.6072 56.686 100.553 88.3355 5.17527 128.907 78.1719 81.5811 -12.5215 GPRESSAVG: 174840 51.0057 57.5063 107.217 78.053 3.46868 123.92 80.8951 85.5739 -4.99854 TIMING: 174840 CPU: 551.292, 0.00310691/step Wall: 551.292, 0.00310691/step, 0.280623 hours remaining, 236.003906 MB of memory in use. ENERGY: 174840 3995.3954 20552.3746 14815.4378 269.8732 -203338.3069 3063.7221 124.4509 0.0000 52148.9367 -108368.1162 299.7007 -160517.0529 -108008.7739 299.0744 -53.7119 -33.2318 765576.7689 16.4203 16.4920 PRESSURE: 174880 271.907 103.324 -403.674 148.164 249.727 -79.9663 -330.188 -77.6836 -34.9791 GPRESSURE: 174880 325.874 198.8 -253.945 86.1441 263.883 -113.691 -350.812 19.5849 -28.9514 PRESSAVG: 174880 -31.3436 -39.7879 -3.21108 10.2649 -44.5446 73.3545 29.9385 60.7333 19.6955 GPRESSAVG: 174880 -28.342 -33.1145 -10.7626 11.6885 -41.149 77.7264 24.8796 52.7958 13.8157 TIMING: 174880 CPU: 551.416, 0.0030896/step Wall: 551.416, 0.0030896/step, 0.279025 hours remaining, 236.003906 MB of memory in use. ENERGY: 174880 4001.4828 20557.5162 14835.0042 250.3481 -203728.9222 3491.9929 121.8897 0.0000 52146.5623 -108324.1260 299.6870 -160470.6883 -107960.6707 299.1681 162.2183 186.9350 765519.3475 -18.7309 -18.5584 PRESSURE: 174920 155.906 -210.067 168.498 -170.639 242.881 -91.6562 262.947 -77.6288 107.285 GPRESSURE: 174920 234.101 -171.384 32.2606 -200.727 206.838 -143.052 250.747 -57.0726 139.212 PRESSAVG: 174920 -9.28421 -54.8594 -78.8261 -15.2401 9.54402 2.26747 17.5281 10.327 -19.5806 GPRESSAVG: 174920 -10.9359 -54.9992 -83.8487 -7.94167 4.02662 -7.94863 19.7503 14.5228 -14.4827 TIMING: 174920 CPU: 551.54, 0.00310339/step Wall: 551.54, 0.00310339/step, 0.280236 hours remaining, 236.003906 MB of memory in use. ENERGY: 174920 3994.1123 20603.4879 14836.6532 242.2827 -203514.7188 3286.2449 116.3789 0.0000 52062.3663 -108373.1926 299.2031 -160435.5589 -108004.6764 299.5062 168.6906 193.3836 765854.0203 -6.4402 -7.1307 PRESSURE: 174960 -295.319 -84.4478 -182.615 -76.3461 -72.3842 52.6338 -53.4238 59.8788 -96.8238 GPRESSURE: 174960 -267.514 -66.6333 -82.2063 -103.563 -51.7989 103.959 15.0063 114.94 -71.6167 PRESSAVG: 174960 49.7831 -98.5051 9.15503 -72.9059 74.6867 -163.603 108.503 -147.513 -11.7486 GPRESSAVG: 174960 52.394 -99.499 4.63851 -78.2762 82.8086 -167.296 109.969 -138.246 -23.034 TIMING: 174960 CPU: 551.663, 0.00308011/step Wall: 551.663, 0.00308011/step, 0.2781 hours remaining, 236.003906 MB of memory in use. ENERGY: 174960 3993.6555 20565.1352 14764.4250 236.6633 -203152.2133 3149.2931 125.0013 0.0000 51872.7056 -108445.3343 298.1132 -160318.0399 -108084.4988 299.1448 -154.8423 -130.3098 767591.8372 37.5737 37.3896 PRESSURE: 175000 -166.283 -13.2684 -212.866 -30.1642 -114.554 -68.6278 -44.1463 -61.3025 -116.338 GPRESSURE: 175000 -169.115 14.5324 -123.619 12.3732 -60.5799 -73.3991 -90.2506 -133.846 -102.505 PRESSAVG: 175000 -45.417 -22.3213 -65.0137 -21.5832 152.945 75.2644 87.925 81.7583 -35.229 GPRESSAVG: 175000 -46.1572 -23.4931 -59.393 -24.5686 145.785 88.4589 91.4528 66.4389 -26.8785 TIMING: 175000 CPU: 551.788, 0.00313363/step Wall: 551.788, 0.00313363/step, 0.282897 hours remaining, 236.003906 MB of memory in use. ENERGY: 175000 3990.1985 20568.1996 14775.6673 227.2388 -202742.5982 2909.6934 139.7345 0.0000 51703.5192 -108428.3469 297.1408 -160131.8661 -108070.7027 298.3395 -132.3920 -110.7334 768219.0587 24.0997 24.2498 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 -259.491 140.591 -66.8904 125.372 53.9817 9.55696 88.5456 22.6156 -10.6096 GPRESSURE: 175040 -227.506 172.448 -32.3357 95.7288 77.8309 -14.1096 36.8627 78.8985 8.85383 PRESSAVG: 175040 -93.9438 102.833 -121.501 74.5079 155.595 -140.727 61.0096 -130.485 20.7131 GPRESSAVG: 175040 -90.7846 98.4929 -116.514 87.5929 156.216 -149.741 55.8602 -123.946 18.3536 TIMING: 175040 CPU: 552.016, 0.00569961/step Wall: 552.016, 0.00569961/step, 0.514485 hours remaining, 236.003906 MB of memory in use. ENERGY: 175040 3972.2701 20426.8627 14775.5590 252.8439 -203182.9375 3128.6381 126.5501 0.0000 52037.7992 -108462.4143 299.0619 -160500.2135 -108097.0094 298.5206 -72.0398 -46.9405 766433.0236 27.4549 27.9283 PRESSURE: 175080 2.44105 -29.2825 -8.12047 9.31976 101.254 -96.755 76.4771 -64.034 -268.097 GPRESSURE: 175080 58.4933 -71.5025 -86.0185 41.8679 120.669 -148.455 40.9055 -0.168546 -270.089 PRESSAVG: 175080 -7.27873 61.6526 -47.3263 69.6662 54.0606 -95.4385 62.3278 -76.7937 45.9662 GPRESSAVG: 175080 -14.8592 68.4206 -54.3935 60.3514 59.172 -83.9592 60.0451 -79.8034 47.6989 TIMING: 175080 CPU: 552.139, 0.00306759/step Wall: 552.139, 0.00306759/step, 0.276867 hours remaining, 236.003906 MB of memory in use. ENERGY: 175080 4018.1848 20627.0217 14692.4048 237.7397 -203534.1367 3312.0622 113.5470 0.0000 52108.5373 -108424.6392 299.4685 -160533.1765 -108052.4704 299.1531 -54.8007 -30.3087 766013.9135 30.9160 30.6706 PRESSURE: 175120 -276.744 83.1625 154.851 133.214 -124.677 91.0572 171.238 84.2678 -65.0563 GPRESSURE: 175120 -287.155 11.9976 192.673 216.541 -91.6308 170.05 17.4669 34.12 -8.12606 PRESSAVG: 175120 -91.5105 138.463 -42.1632 187.143 8.93191 16.7593 5.29698 27.4378 -43.8172 GPRESSAVG: 175120 -84.3414 141.192 -39.0934 189.531 2.63612 5.76229 0.264387 35.334 -45.4279 TIMING: 175120 CPU: 552.262, 0.00306752/step Wall: 552.262, 0.00306752/step, 0.276827 hours remaining, 236.003906 MB of memory in use. ENERGY: 175120 3963.0889 20429.1735 14682.3634 242.9128 -203436.3796 3339.2032 122.4895 0.0000 52122.7367 -108534.4116 299.5501 -160657.1483 -108176.1865 299.2175 -155.4925 -128.9707 766737.9977 -42.1320 -42.3777 PRESSURE: 175160 45.0622 -25.4672 -198.663 35.7497 -128.354 69.5511 -251.688 60.5422 -506.989 GPRESSURE: 175160 5.94646 82.6025 -104.222 -23.9291 -62.7902 55.4508 -303.497 83.4545 -468.281 PRESSAVG: 175160 130.874 126.715 35.4174 181.251 -104.754 64.5149 9.8355 53.1579 87.746 GPRESSAVG: 175160 125.425 116.589 38.3656 176.328 -97.9709 75.1254 21.1139 38.7655 86.1019 TIMING: 175160 CPU: 552.384, 0.00305517/step Wall: 552.384, 0.00305517/step, 0.275678 hours remaining, 236.003906 MB of memory in use. ENERGY: 175160 3975.5765 20514.1780 14768.5303 256.1251 -203090.9164 3019.1327 118.7253 0.0000 52008.6217 -108430.0269 298.8943 -160438.6486 -108066.0698 298.3516 -196.7603 -175.0417 767173.2896 37.9553 37.8519 PRESSURE: 175200 89.2155 114.617 148.082 154.932 222.217 112.972 96.1078 129.073 -203.563 GPRESSURE: 175200 161.794 155.351 173.518 156.848 195.797 77.4365 15.7093 100.999 -176.201 PRESSAVG: 175200 -83.4906 82.0701 67.7339 133.462 34.3517 57.7483 17.731 62.0517 -13.5749 GPRESSAVG: 175200 -79.5335 87.7326 62.8671 133.377 25.8984 57.6798 13.1662 59.178 -8.758 TIMING: 175200 CPU: 552.507, 0.00308342/step Wall: 552.507, 0.00308342/step, 0.278193 hours remaining, 236.003906 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: 175200 3978.1713 20636.3192 14749.7568 253.5666 -203130.2158 3198.5152 116.6317 0.0000 51730.5409 -108466.7141 297.2961 -160197.2550 -108116.1759 298.5145 35.9563 60.4633 766584.5729 -20.9046 -20.7977 PRESSURE: 175240 -217.5 -100.319 -10.0316 -99.5863 -200.165 -167.033 -49.6991 -172.448 -79.5381 GPRESSURE: 175240 -160.511 -113.071 25.0231 -89.5079 -150.75 -103.338 -89.268 -18.3736 -122.218 PRESSAVG: 175240 -39.3377 64.4976 49.5337 85.0696 -20.6883 -69.3311 10.1446 -64.3927 39.3375 GPRESSAVG: 175240 -41.172 60.9849 48.6419 83.9081 -16.6447 -76.5798 11.7617 -48.0094 36.8426 TIMING: 175240 CPU: 552.631, 0.00308315/step Wall: 552.631, 0.00308315/step, 0.278134 hours remaining, 236.003906 MB of memory in use. ENERGY: 175240 4090.2627 20318.0408 14789.7288 266.6641 -202949.3047 2929.4378 117.9718 0.0000 52007.5613 -108429.6373 298.8882 -160437.1987 -108058.8433 297.7414 -165.7344 -144.4931 767279.7227 -6.8962 -6.9914 PRESSURE: 175280 202.984 230.281 -106.546 187.023 -196.922 -22.3201 -144.372 -62.309 -120.015 GPRESSURE: 175280 168.49 134.493 -78.3575 198.915 -128.412 -29.939 -118.694 -94.517 -68.9827 PRESSAVG: 175280 -80.6155 -14.5033 -53.3021 -33.828 63.1768 -52.9257 -92.8434 -68.9773 44.2693 GPRESSAVG: 175280 -83.4881 -11.1177 -56.6449 -27.5111 63.2108 -43.8824 -85.0137 -81.2506 46.156 TIMING: 175280 CPU: 552.755, 0.00309605/step Wall: 552.755, 0.00309605/step, 0.279264 hours remaining, 236.003906 MB of memory in use. ENERGY: 175280 3987.4847 20598.9523 14751.5814 238.0315 -203102.1862 2958.9791 115.8983 0.0000 51956.6106 -108494.6482 298.5954 -160451.2589 -108129.5956 298.4220 -37.9841 -9.6349 766991.7908 8.9435 8.6262 PRESSURE: 175320 -154.531 118.937 -50.7941 68.4037 126.778 127.641 -10.7973 86.2574 37.3468 GPRESSURE: 175320 -157.126 47.247 -96.104 220.182 148.854 131.844 -66.5848 0.106479 75.5203 PRESSAVG: 175320 100.177 122.468 53.9158 72.4831 37.9826 47.0303 45.0098 -8.26137 32.5176 GPRESSAVG: 175320 98.46 119.84 51.484 66.0051 40.9703 46.4756 38.7016 -13.1003 31.6163 TIMING: 175320 CPU: 552.878, 0.00309638/step Wall: 552.878, 0.00309638/step, 0.279259 hours remaining, 236.003906 MB of memory in use. ENERGY: 175320 3961.3674 20675.7822 14781.2385 250.1716 -203567.7269 3424.2315 114.0225 0.0000 51838.7995 -108522.1137 297.9183 -160360.9132 -108163.9813 298.4106 3.1979 22.4161 766454.2008 56.8925 57.0155 PRESSURE: 175360 -42.9538 222.719 -199.942 173.884 -350.741 125.28 -48.3383 62.3933 -327.274 GPRESSURE: 175360 -106.695 240.506 -112.58 41.8858 -279.866 55.2462 -42.0003 79.284 -265.528 PRESSAVG: 175360 -118.175 103.327 -148.26 52.2685 -46.8895 -34.4892 -41.5733 -94.447 -17.4093 GPRESSAVG: 175360 -113.186 100.015 -143.451 60.8772 -55.9846 -44.1369 -46.1727 -74.5168 -14.802 TIMING: 175360 CPU: 553.002, 0.00309244/step Wall: 553.002, 0.00309244/step, 0.278869 hours remaining, 236.003906 MB of memory in use. ENERGY: 175360 4005.6512 20579.4339 14718.5749 274.9738 -203430.7171 3266.7070 113.5386 0.0000 51930.5362 -108541.3015 298.4455 -160471.8377 -108181.1994 298.8509 -240.3229 -217.3631 767049.9099 -60.8248 -61.3243 PRESSURE: 175400 74.4484 -20.7443 -7.41119 -66.6815 -232.037 -162.893 93.7868 -178.73 -184.57 GPRESSURE: 175400 64.8321 -71.6562 14.7717 -99.4024 -155.121 -167.349 59.2142 -104.149 -169.193 PRESSAVG: 175400 -91.2942 43.1662 -108.349 -7.28577 -60.5134 -28.9713 25.0721 -70.4954 -11.0208 GPRESSAVG: 175400 -94.2699 42.1298 -104.154 -9.50669 -48.8661 -18.5796 29.7899 -86.3366 -19.5871 TIMING: 175400 CPU: 553.125, 0.00307208/step Wall: 553.125, 0.00307208/step, 0.276999 hours remaining, 236.003906 MB of memory in use. ENERGY: 175400 4040.0863 20555.0085 14811.7010 234.1836 -203175.7555 3019.2108 108.5370 0.0000 51981.3223 -108425.7060 298.7374 -160407.0283 -108068.6293 298.4759 -114.0531 -86.4940 767569.8542 -54.2761 -54.2410 PRESSURE: 175440 -101.724 165.9 5.38588 91.9053 -85.197 172.761 33.1085 183.738 -46.0854 GPRESSURE: 175440 -99.4094 184.153 34.8287 116.78 -10.5876 142.923 -2.37349 139.344 -49.4184 PRESSAVG: 175440 85.1278 77.8276 -172.774 15.7574 -81.1903 -39.9204 -103.884 -42.3674 -10.126 GPRESSAVG: 175440 89.0498 87.105 -175.83 13.3911 -90.6334 -43.7221 -105.938 -35.9956 -3.72536 TIMING: 175440 CPU: 553.248, 0.00307665/step Wall: 553.248, 0.00307666/step, 0.277378 hours remaining, 236.003906 MB of memory in use. ENERGY: 175440 4001.0679 20505.5405 14846.9147 253.8902 -203344.2923 3241.9838 129.2249 0.0000 51849.3282 -108516.3421 297.9788 -160365.6702 -108144.7256 298.5426 -77.6687 -53.1385 765579.8045 -2.0628 -1.7696 PRESSURE: 175480 159.685 125.783 -112.54 91.9947 261.898 -84.9307 -134.553 -87.4831 151.648 GPRESSURE: 175480 134.366 133.222 -180.762 35.263 269.331 -195.268 -102.886 -91.1453 252.747 PRESSAVG: 175480 77.0396 125.135 109.5 70.9515 -135.491 -47.5134 96.261 -42.7714 41.4222 GPRESSAVG: 175480 76.1266 117.3 107.487 71.3371 -130.968 -51.8796 98.4319 -41.9921 38.1439 TIMING: 175480 CPU: 553.372, 0.00308809/step Wall: 553.372, 0.00308809/step, 0.278375 hours remaining, 236.003906 MB of memory in use. ENERGY: 175480 3952.2896 20494.8132 14698.7272 243.7565 -203243.7436 3132.1000 133.2368 0.0000 52001.2283 -108587.5919 298.8518 -160588.8202 -108214.1854 298.6656 191.0771 218.8144 764782.2328 -5.6762 -5.5658 PRESSURE: 175520 122.617 35.3087 105.408 34.1039 -54.2191 -99.8501 94.3392 -155.312 475.103 GPRESSURE: 175520 149.469 87.3026 186.796 58.8902 -47.1771 -60.0525 -28.2387 -44.2747 526.819 PRESSAVG: 175520 4.33335 113.26 6.34523 95.1539 -76.711 33.0512 -19.9881 3.54234 26.0098 GPRESSAVG: 175520 5.73865 122.922 3.32799 105.134 -78.2501 42.9229 -18.1857 -0.384151 26.5456 TIMING: 175520 CPU: 553.495, 0.00308494/step Wall: 553.495, 0.00308494/step, 0.278056 hours remaining, 236.003906 MB of memory in use. ENERGY: 175520 3951.0376 20510.9142 14720.1590 246.7939 -202992.8900 3025.1133 136.6872 0.0000 51816.2483 -108585.9365 297.7887 -160402.1847 -108228.5777 298.7155 181.1670 209.7037 765269.4484 -15.4560 -15.3220 PRESSURE: 175560 -57.6653 -20.0162 -30.7297 17.6596 219.728 79.1354 -11.3109 23.8261 -78.7649 GPRESSURE: 175560 -77.6243 -82.8683 36.8413 104.761 276.951 32.5665 -22.4521 133.691 -55.4321 PRESSAVG: 175560 -57.4403 85.8154 68.0545 102.359 121.874 135.562 73.1404 93.5194 6.86519 GPRESSAVG: 175560 -58.4982 74.156 69.9134 92.2846 121.277 135.454 68.0764 91.6463 7.4829 TIMING: 175560 CPU: 553.619, 0.00308936/step Wall: 553.619, 0.00308936/step, 0.27842 hours remaining, 236.003906 MB of memory in use. ENERGY: 175560 3922.9468 20448.6249 14694.3696 236.2239 -203154.1189 3134.2689 113.2337 0.0000 51995.5389 -108608.9122 298.8191 -160604.4511 -108249.9613 298.2161 27.7660 47.9649 765078.4763 23.7661 23.4204 PRESSURE: 175600 -338.712 -110.954 130.544 -75.2345 -129.035 -92.3656 180.777 -114.905 -328.954 GPRESSURE: 175600 -261.216 -19.2871 88.9678 13.8626 -97.9494 -91.329 131.805 -128.808 -348.789 PRESSAVG: 175600 -76.1929 -35.1818 23.339 5.99578 2.58327 -21.8398 52.4117 -67.8381 21.2326 GPRESSAVG: 175600 -75.7543 -25.4533 26.0854 7.61522 6.12601 -21.912 55.9254 -63.0162 19.5604 TIMING: 175600 CPU: 553.743, 0.0031026/step Wall: 553.743, 0.0031026/step, 0.279579 hours remaining, 236.003906 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: 175600 4041.2523 20311.7690 14669.2513 236.8748 -203110.2344 3151.8565 112.0782 0.0000 51839.9144 -108747.2379 297.9247 -160587.1523 -108375.6899 298.2655 -265.5671 -235.9850 766592.8639 -17.4590 -16.6893 PRESSURE: 175640 -75.7354 -35.1057 -290.858 -10.9561 -202.868 -41.375 -257.226 -43.9092 -320.926 GPRESSURE: 175640 -115.199 4.63504 -325.202 -64.1821 -125.429 -81.5492 -120.85 -110.768 -281.68 PRESSAVG: 175640 -65.2229 -47.93 -45.27 -22.0044 8.05293 -49.3527 0.903082 -67.0851 -52.9156 GPRESSAVG: 175640 -65.9711 -48.525 -53.463 -26.713 8.55402 -55.4552 2.64009 -69.1907 -52.3935 TIMING: 175640 CPU: 553.866, 0.00307451/step Wall: 553.866, 0.00307451/step, 0.277013 hours remaining, 236.003906 MB of memory in use. ENERGY: 175640 3946.0243 20587.9514 14737.3543 245.8610 -203385.5116 3107.1956 113.4180 0.0000 51793.2587 -108854.4483 297.6566 -160647.7071 -108493.0295 297.7383 -199.8432 -174.1028 765938.6502 -36.6952 -36.6035 PRESSURE: 175680 -52.9331 -184.975 -170.443 -160.348 -71.3089 -89.6198 -51.9415 -95.2474 171.938 GPRESSURE: 175680 113.819 -140.889 -178.226 -125.45 -132.93 -89.0591 -0.947424 -44.4732 138.266 PRESSAVG: 175680 -20.21 4.73396 -38.9585 25.5816 74.7862 -181.56 35.2411 -186.393 -34.0052 GPRESSAVG: 175680 -17.2731 4.51301 -35.1939 26.9319 69.8765 -174.552 29.6128 -177.88 -32.636 TIMING: 175680 CPU: 553.989, 0.00307628/step Wall: 553.989, 0.00307628/step, 0.277139 hours remaining, 236.003906 MB of memory in use. ENERGY: 175680 3930.3250 20444.4596 14705.7361 239.1121 -203465.4419 3104.8716 108.4275 0.0000 51953.6661 -108978.8439 298.5784 -160932.5100 -108614.0817 298.2855 15.8986 39.7184 765543.9643 6.8570 6.6558 PRESSURE: 175720 369.843 49.6561 -98.798 88.1387 252.172 -205.423 97.9401 -218.365 279.801 GPRESSURE: 175720 359.07 35.4464 -116.818 93.5105 344.081 -190.161 137.106 -173.122 276.032 PRESSAVG: 175720 26.3659 -1.9632 -84.1065 37.8138 -157.737 24.8339 81.1076 8.12244 -35.5644 GPRESSAVG: 175720 28.1167 0.402351 -82.679 42.5698 -157.925 17.5083 86.2276 -0.2637 -37.091 TIMING: 175720 CPU: 554.112, 0.0030761/step Wall: 554.112, 0.0030761/step, 0.277088 hours remaining, 236.003906 MB of memory in use. ENERGY: 175720 3993.1097 20604.6340 14761.8284 247.2692 -203798.7928 3377.9434 107.5156 0.0000 51815.6385 -108890.8539 297.7852 -160706.4924 -108540.8096 297.6598 300.6054 326.3945 765763.6794 -55.6452 -55.6330 PRESSURE: 175760 412.657 126.575 -39.0332 117.504 99.9093 -43.3988 98.4016 -4.31347 370.597 GPRESSURE: 175760 415.496 105.349 -64.0476 132.008 168.777 -99.0089 63.0969 16.0431 387.085 PRESSAVG: 175760 79.9286 80.65 -124.622 93.0294 -16.4737 -8.05356 52.6821 5.28844 31.1428 GPRESSAVG: 175760 74.055 76.0374 -122.931 90.6668 -10.9529 -6.52171 58.2221 9.49034 32.0531 TIMING: 175760 CPU: 554.236, 0.00310713/step Wall: 554.236, 0.00310713/step, 0.279849 hours remaining, 236.003906 MB of memory in use. ENERGY: 175760 3983.3085 20593.1112 14713.9271 215.8193 -204045.4383 3672.2159 128.2226 0.0000 51717.7314 -109021.1023 297.2225 -160738.8337 -108654.8854 297.9286 294.3879 323.7859 764996.4325 31.5326 31.7184 PRESSURE: 175800 -242.056 -23.9997 -57.2167 -68.8693 -38.1773 -38.7511 -68.1113 19.0353 -218.341 GPRESSURE: 175800 -167.181 -89.671 -64.5691 -60.2256 10.0046 11.1024 -100.131 -115.494 -263.399 PRESSAVG: 175800 -3.34143 23.8962 -67.5482 -5.43713 -41.0371 20.5424 2.13627 79.8886 6.38812 GPRESSAVG: 175800 3.51749 20.9632 -66.0889 -0.663133 -50.9454 28.665 -7.83415 77.4385 10.99 TIMING: 175800 CPU: 554.36, 0.00310108/step Wall: 554.36, 0.00310108/step, 0.27927 hours remaining, 236.003906 MB of memory in use. ENERGY: 175800 3988.3244 20413.4751 14719.8186 266.3195 -203221.9891 2961.7698 124.1899 0.0000 51863.5551 -108884.5367 298.0606 -160748.0917 -108522.7135 298.0652 -166.1914 -140.1919 766299.2803 -12.6635 -12.1460 PRESSURE: 175840 -627.086 -51.2871 147.507 -91.2327 -436.257 -82.3716 34.5126 5.22576 -19.8995 GPRESSURE: 175840 -480.732 16.3154 104.45 -107.567 -476 -62.087 104.902 -93.9717 -56.6288 PRESSAVG: 175840 -17.9274 6.64974 83.3386 -48.227 -2.63162 -8.10531 14.4022 64.2754 0.339368 GPRESSAVG: 175840 -21.028 10.7804 85.7914 -46.0541 -0.261277 -20.8298 12.7874 71.0428 1.53483 TIMING: 175840 CPU: 554.484, 0.00310044/step Wall: 554.484, 0.00310044/step, 0.279177 hours remaining, 236.003906 MB of memory in use. ENERGY: 175840 4083.1474 20407.6232 14786.6145 232.1655 -203104.3848 2933.8448 122.1851 0.0000 51683.0750 -108855.7293 297.0233 -160538.8043 -108503.5885 297.9576 -361.0808 -337.7867 767362.7719 -6.7399 -6.5848 PRESSURE: 175880 -428.655 -138.738 170.319 -153.436 -353.799 29.0892 26.4829 86.3808 -221.474 GPRESSURE: 175880 -380.586 -198.18 87.4166 -120.459 -300.05 25.0888 -45.2345 168.318 -230.874 PRESSAVG: 175880 57.9896 -73.0133 96.0478 -95.1812 57.3736 9.78649 -34.7555 89.4647 29.5978 GPRESSAVG: 175880 55.7222 -78.4037 93.0833 -90.8976 61.5603 12.0436 -24.5478 80.4208 27.5756 TIMING: 175880 CPU: 554.608, 0.00309997/step Wall: 554.608, 0.00309997/step, 0.2791 hours remaining, 236.003906 MB of memory in use. ENERGY: 175880 4003.1301 20388.1437 14780.1349 226.9304 -203366.2936 3139.3133 125.7172 0.0000 51795.1622 -108907.7618 297.6675 -160702.9240 -108543.7818 297.3087 -334.6426 -303.8366 766586.4716 48.3204 48.2860 PRESSURE: 175920 321.814 -131.419 89.7008 -113.42 179.48 26.5113 15.1955 34.9758 191.976 GPRESSURE: 175920 321.439 -129.882 110.489 -90.2561 213.523 -32.4808 122.258 172.623 230.736 PRESSAVG: 175920 -92.9096 -49.8212 52.6119 -52.9765 36.6306 1.20196 -58.616 30.7131 -7.18524 GPRESSAVG: 175920 -85.6604 -48.9787 47.7354 -61.4429 36.0767 -0.432278 -53.2374 38.7496 -11.1421 TIMING: 175920 CPU: 554.732, 0.0030951/step Wall: 554.732, 0.00309511/step, 0.278629 hours remaining, 236.003906 MB of memory in use. ENERGY: 175920 3923.3479 20511.4710 14713.6368 257.4427 -203022.3227 3070.3785 118.6471 0.0000 51544.2112 -108883.1872 296.2253 -160427.3984 -108513.0337 296.7850 231.0901 255.2325 766558.2895 -21.1547 -20.2419 PRESSURE: 175960 -58.2165 201.814 244.59 265.006 160.948 135.727 208.394 16.353 -24.8077 GPRESSURE: 175960 64.3771 98.2903 178.211 254.815 196.508 144.815 173.125 -21.6353 -111.828 PRESSAVG: 175960 37.8963 -56.0575 75.7334 -16.5277 71.4143 30.3411 20.9605 -22.1101 -16.6348 GPRESSAVG: 175960 33.8168 -59.3697 83.6593 -19.2504 70.295 44.1367 4.661 -38.9022 -13.3676 TIMING: 175960 CPU: 554.856, 0.00309514/step Wall: 554.856, 0.00309514/step, 0.278597 hours remaining, 236.003906 MB of memory in use. ENERGY: 175960 3964.4687 20606.8268 14730.8281 253.0546 -203604.3012 3287.8715 118.4444 0.0000 51784.4347 -108858.3723 297.6059 -160642.8071 -108506.8445 297.1860 25.9748 49.6858 765043.7837 30.8919 30.2480 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: 176000 -338.211 26.9591 -98.207 74.4996 -179.634 -68.4917 -47.5908 -221.56 -53.671 GPRESSURE: 176000 -272.91 7.91231 -79.5558 196.396 -160.923 31.5735 0.725175 -249.618 -39.5041 PRESSAVG: 176000 -113.045 54.9545 -43.4887 113.504 9.79088 111.686 -35.4584 -42.6625 40.983 GPRESSAVG: 176000 -116.444 58.2579 -48.9784 118.334 8.37024 105.635 -22.0994 -43.1384 46.4159 TIMING: 176000 CPU: 555.059, 0.00509045/step Wall: 555.059, 0.00509045/step, 0.45814 hours remaining, 236.003906 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: 176000 3993.0971 20324.4925 14720.9706 268.4819 -203175.3743 3230.7905 116.2260 0.0000 51695.3380 -108825.9778 297.0938 -160521.3157 -108463.8331 296.7712 -190.5055 -157.7790 764906.5310 -20.7570 -20.5526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 PRESSURE: 176040 -205.276 187.824 137.209 193.553 -14.4333 139.315 267.549 -11.3448 184.957 GPRESSURE: 176040 -99.0838 130.155 134.98 108.598 21.1258 138.045 93.4939 26.1159 122.573 PRESSAVG: 176040 12.1549 64.865 -62.3079 87.0237 58.8315 39.8891 22.5429 -100.121 10.5059 GPRESSAVG: 176040 16.6834 62.4029 -60.6245 87.8497 59.1055 37.6159 14.2864 -89.0176 5.31444 TIMING: 176040 CPU: 555.198, 0.00346235/step Wall: 555.198, 0.00346235/step, 0.311573 hours remaining, 236.003906 MB of memory in use. ENERGY: 176040 4059.2262 20335.3870 14724.5840 270.6485 -203023.2720 2851.2377 127.4146 0.0000 51816.2886 -108838.4854 297.7889 -160654.7739 -108472.2268 298.0338 -11.5840 14.8716 764633.7835 27.1641 27.0344 PRESSURE: 176080 90.9471 -224.329 -185.607 -171.825 343.922 -36.1895 -105.788 -127.025 314.792 GPRESSURE: 176080 124.826 -139.475 -213.535 -212.369 402.121 -105.203 -118.441 -13.3008 307.189 PRESSAVG: 176080 3.23083 -24.9446 -115.916 6.65862 41.7387 132.003 2.62871 8.98992 -57.3617 GPRESSAVG: 176080 3.67357 -25.8777 -113.888 6.88497 44.0994 127.812 6.34098 13.7565 -58.9787 TIMING: 176080 CPU: 555.321, 0.00306742/step Wall: 555.321, 0.00306742/step, 0.275999 hours remaining, 236.003906 MB of memory in use. ENERGY: 176080 4021.9596 20435.4024 14734.2286 235.4521 -203386.2660 3255.4884 122.8382 0.0000 51763.8896 -108817.0069 297.4878 -160580.8966 -108460.1944 298.4570 249.8868 278.0454 763615.7103 -4.1307 -3.7352 PRESSURE: 176120 530.812 73.6787 60.6796 159.824 57.8369 90.7053 90.5151 99.1115 423.356 GPRESSURE: 176120 642.141 124.997 75.8867 121.582 -12.1409 27.4239 81.2388 214.639 444.417 PRESSAVG: 176120 -7.91368 -70.2792 -11.3814 -4.27025 -66.993 -8.34206 47.9606 -53.0724 23.3505 GPRESSAVG: 176120 -8.17668 -58.0983 -8.28723 -13.9376 -67.6773 -4.6272 42.1742 -68.3146 24.5138 TIMING: 176120 CPU: 555.444, 0.00309561/step Wall: 555.444, 0.00309561/step, 0.278502 hours remaining, 236.003906 MB of memory in use. ENERGY: 176120 3994.6355 20319.0292 14698.1810 243.7940 -203504.7014 3270.9058 113.2726 0.0000 52068.7385 -108796.1447 299.2398 -160864.8832 -108429.8518 298.4765 337.3352 358.1389 763014.1159 -17.1854 -17.1134 PRESSURE: 176160 135.411 -149.198 20.7917 -36.0612 -274.46 -121.656 28.9061 -76.8671 -201.983 GPRESSURE: 176160 100.817 -230.561 24.7177 -146.88 -248.245 -118.525 41.0061 -21.7591 -84.8645 PRESSAVG: 176160 157.629 -115.932 -26.7199 -7.58475 -198.98 -68.5734 -22.9389 -29.7009 -65.8387 GPRESSAVG: 176160 157.467 -127.748 -26.8646 2.87071 -201.833 -62.4653 -25.382 -23.2985 -60.9615 TIMING: 176160 CPU: 555.568, 0.0030987/step Wall: 555.568, 0.0030987/step, 0.278745 hours remaining, 236.003906 MB of memory in use. ENERGY: 176160 4000.0585 20298.6761 14685.7173 225.7935 -202866.1419 2672.3551 117.4020 0.0000 52029.9526 -108836.1867 299.0169 -160866.1393 -108469.3733 297.7420 -113.6774 -77.4307 764830.8031 -35.7299 -35.1094 PRESSURE: 176200 94.1743 -21.7122 -210.881 46.5114 69.7769 -84.2435 -163.638 7.11869 -165.482 GPRESSURE: 176200 124.679 -30.0169 -257.885 252.265 143.215 -99.8954 -99.9865 30.4903 -208.692 PRESSAVG: 176200 125.25 -102.294 -76.0636 -8.79743 59.8392 -95.6115 -54.1324 -13.1612 6.11959 GPRESSAVG: 176200 122.14 -98.9096 -79.57 -7.9983 64.6298 -99.1943 -42.3449 -15.2112 4.00137 TIMING: 176200 CPU: 555.692, 0.00309016/step Wall: 555.692, 0.00309016/step, 0.277943 hours remaining, 236.003906 MB of memory in use. ENERGY: 176200 3960.1401 20322.5553 14740.0566 219.1277 -203266.2739 3078.1197 121.1913 0.0000 51963.5682 -108861.5152 298.6353 -160825.0834 -108491.7852 297.9801 -0.5102 19.7337 764531.3500 63.7363 63.5903 PRESSURE: 176240 109.697 -147.743 297.882 -109.285 -138.606 165.085 342.755 177.464 51.4511 GPRESSURE: 176240 152.829 -237.163 222.164 -133.97 -99.6183 105.17 434.302 99.8924 47.4278 PRESSAVG: 176240 42.1391 -112.542 4.11525 -65.5105 -17.6732 -54.1502 57.6349 -21.2727 22.4388 GPRESSAVG: 176240 44.907 -116.944 -3.87865 -67.7119 -21.5859 -45.956 51.1171 -31.0625 22.4829 TIMING: 176240 CPU: 555.817, 0.00311743/step Wall: 555.817, 0.00311743/step, 0.280361 hours remaining, 236.003906 MB of memory in use. ENERGY: 176240 4063.4116 20309.4655 14733.3900 242.5410 -203112.1979 3165.3062 119.7328 0.0000 51617.6923 -108860.6585 296.6476 -160478.3508 -108506.4449 297.2458 7.5139 33.5461 765057.1738 15.6349 15.2680 PRESSURE: 176280 289.947 0.0477003 -256.153 6.41076 -50.0929 0.695969 -188.401 -62.9602 -267.758 GPRESSURE: 176280 304.399 77.2071 -242.769 68.8538 54.7692 -64.5642 -182.557 -76.8541 -316.744 PRESSAVG: 176280 14.231 20.0821 -46.1304 41.2715 52.3268 18.5293 -0.169159 -0.98995 -56.8919 GPRESSAVG: 176280 15.8702 19.8847 -41.4344 44.7288 52.2854 8.65726 -1.38555 7.99472 -58.1617 TIMING: 176280 CPU: 555.941, 0.00312042/step Wall: 555.941, 0.00312042/step, 0.280595 hours remaining, 236.003906 MB of memory in use. ENERGY: 176280 3958.2846 20297.0409 14712.3146 254.6519 -203467.0520 3344.8191 105.6213 0.0000 51939.8994 -108854.4202 298.4993 -160794.3196 -108497.3092 298.4254 -9.3012 14.1416 764989.1337 3.2220 3.3313 LDB: ============= START OF LOAD BALANCING ============== 569.137 LDB: ============== END OF LOAD BALANCING =============== 569.137 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 569.139 PRESSURE: 176320 422.05 -121.076 -12.6433 -109.078 102.639 -4.63925 80.4016 -50.56 -141.024 GPRESSURE: 176320 419.299 -27.3255 -42.6301 -36.5669 55.1114 -69.2589 -19.53 15.2051 -2.63423 PRESSAVG: 176320 33.0285 -16.433 -129.37 -6.84161 29.6393 88.1385 -39.932 17.4193 6.88479 GPRESSAVG: 176320 30.9116 -3.45728 -132.638 -12.561 28.9137 90.7538 -36.3936 17.6535 9.51098 TIMING: 176320 CPU: 556.068, 0.00315609/step Wall: 556.068, 0.0031561/step, 0.283768 hours remaining, 236.261719 MB of memory in use. ENERGY: 176320 3958.3052 20473.6861 14707.3683 236.2904 -203270.0185 3230.6986 106.3455 0.0000 51813.5536 -108743.7709 297.7732 -160557.3245 -108389.8044 298.5440 127.8884 157.2589 764515.6891 23.1842 23.1121 PRESSURE: 176360 -182.485 152.385 -33.3112 157.722 -209.505 -166.036 14.2517 -234.44 -146.032 GPRESSURE: 176360 -250.495 79.9599 -52.9968 195.53 -120.781 -203.481 113.023 -202.078 -85.0222 PRESSAVG: 176360 46.9955 131.995 -59.1084 141.268 -35.145 -51.0585 9.04908 -104.981 30.4062 GPRESSAVG: 176360 49.2917 132.39 -59.526 129.243 -35.0918 -51.7863 10.9863 -105.811 28.2016 TIMING: 176360 CPU: 556.191, 0.00308761/step Wall: 556.191, 0.00308761/step, 0.277576 hours remaining, 236.261719 MB of memory in use. ENERGY: 176360 3926.7528 20544.7144 14771.4937 238.2445 -202858.5522 2717.2712 114.8992 0.0000 51768.2195 -108776.9568 297.5127 -160545.1763 -108409.1855 297.8980 -179.3405 -152.0992 765173.0999 14.0856 14.1338 LDB: ============= START OF LOAD BALANCING ============== 569.449 LDB: Largest compute 6987 load 0.031095 is 15.9% of average load 0.195709 LDB: Average compute 0.004357 is 2.2% of average load 0.195709 LDB: TIME 569.452 LOAD: AVG 0.195709 MAX 0.214873 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.262 MB LDB: TIME 569.452 LOAD: AVG 0.195709 MAX 0.214873 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.262 MB LDB: TIME 569.452 LOAD: AVG 0.195709 MAX 0.214873 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.262 MB LDB: ============== END OF LOAD BALANCING =============== 569.454 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 569.459 PRESSURE: 176400 -169.382 51.4921 57.0888 61.9476 -198.983 -6.93975 124.649 -6.8297 -180.479 GPRESSURE: 176400 -111.179 21.3539 12.1945 119.439 -163.528 -5.58644 113.338 -48.4153 -213.839 PRESSAVG: 176400 -62.4801 -73.5193 -29.4092 -70.4568 4.44832 -13.4576 26.1733 -48.3831 -57.9499 GPRESSAVG: 176400 -68.3078 -77.5028 -18.7116 -60.2344 6.66967 -11.7273 17.7326 -49.5997 -55.8463 TIMING: 176400 CPU: 556.326, 0.00338063/step Wall: 556.326, 0.00338063/step, 0.303881 hours remaining, 234.976562 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: 176400 4010.7411 20435.4358 14723.2421 240.4064 -202917.4184 2753.7379 112.7284 0.0000 51783.5544 -108857.5723 297.6008 -160641.1267 -108488.3869 297.5716 -182.9481 -162.8486 765346.3429 -38.6606 -39.1615 PRESSURE: 176440 18.3764 -126.137 -14.7822 -122.349 -98.0083 50.8474 0.481232 71.7661 -338.805 GPRESSURE: 176440 45.6315 -128.895 -126.4 -83.3684 -75.6383 23.1803 -44.54 10.6823 -299.562 PRESSAVG: 176440 -64.1705 -41.2971 -1.54021 -24.0246 33.7955 -118.579 37.5882 -98.1864 21.7082 GPRESSAVG: 176440 -59.7317 -49.8491 -6.3502 -21.711 36.3328 -119.708 39.9086 -103.717 17.4762 TIMING: 176440 CPU: 556.45, 0.00309783/step Wall: 556.45, 0.00309782/step, 0.278425 hours remaining, 235.179688 MB of memory in use. ENERGY: 176440 3985.3908 20415.1904 14765.1825 247.9447 -202736.0058 2815.4102 106.8206 0.0000 51697.1302 -108702.9365 297.1041 -160400.0666 -108349.5299 298.1075 -139.4791 -109.8563 764786.4768 -2.8889 -1.9742 PRESSURE: 176480 -350.962 -79.6414 35.1658 -124.046 -79.307 -7.85009 48.4074 25.3131 -130.394 GPRESSURE: 176480 -239.294 51.6569 -3.25376 -147.989 -125.344 0.280996 40.2088 128.47 -119.582 PRESSAVG: 176480 -23.1005 -16.5382 -42.5176 -39.282 -18.9889 -14.6562 -28.2906 6.08968 -23.8124 GPRESSAVG: 176480 -28.8559 -11.3246 -49.6398 -39.1549 -14.6268 -12.9768 -23.726 16.306 -21.3837 TIMING: 176480 CPU: 556.574, 0.00309403/step Wall: 556.574, 0.00309403/step, 0.27805 hours remaining, 235.179688 MB of memory in use. ENERGY: 176480 3918.0989 20371.6892 14791.4607 244.5854 -202648.9773 2612.8590 109.4204 0.0000 51951.2026 -108649.6609 298.5643 -160600.8636 -108290.3641 297.9611 -186.8879 -161.4069 765714.7618 -21.9673 -21.6221 PRESSURE: 176520 424.404 262.288 -109.696 208.826 224.624 -74.1477 -39.0958 -32.6884 261.719 GPRESSURE: 176520 417.208 166.09 -80.0967 159.602 303.005 -85.1876 -192.478 -121.115 266.707 PRESSAVG: 176520 -26.5169 37.2959 -36.5496 -11.2733 40.4403 -119.021 4.42721 -77.9523 67.0534 GPRESSAVG: 176520 -23.6806 35.8768 -30.18 -17.0992 40.5295 -118.574 10.249 -80.0783 64.4579 TIMING: 176520 CPU: 556.698, 0.00309934/step Wall: 556.698, 0.00309934/step, 0.278493 hours remaining, 235.179688 MB of memory in use. ENERGY: 176520 3931.5392 20487.7675 14672.0926 230.5875 -203264.0556 3246.5951 113.0881 0.0000 51949.2659 -108633.1197 298.5531 -160582.3856 -108274.7763 298.4756 303.5823 328.9733 764691.8953 26.9923 27.1023 PRESSURE: 176560 209.356 -165.667 -26.8702 -215.233 -169.741 -73.3737 80.2556 -56.043 8.62044 GPRESSURE: 176560 193.706 -104.569 4.4077 -316.653 -93.4851 46.0879 -57.2044 107.249 33.4679 PRESSAVG: 176560 -57.1345 -92.5943 -66.0761 -146.045 81.7749 -45.9304 26.9569 -17.036 -1.56357 GPRESSAVG: 176560 -60.159 -85.7616 -72.7534 -140.463 81.3496 -48.8973 32.3056 -7.44303 0.444103 TIMING: 176560 CPU: 556.82, 0.00305305/step Wall: 556.82, 0.00305305/step, 0.2743 hours remaining, 235.179688 MB of memory in use. ENERGY: 176560 3958.2242 20362.9938 14729.3163 222.4958 -202864.0438 3071.2653 118.6151 0.0000 51870.6963 -108530.4371 298.1016 -160401.1334 -108162.5304 298.1186 16.0784 44.5629 765605.2709 7.6923 7.2116 PRESSURE: 176600 -209.296 -199.745 -47.6067 -223.872 305.428 51.0288 24.249 58.6737 -20.744 GPRESSURE: 176600 -109.708 -170.44 -24.9515 -180.408 260.345 -79.7175 114.003 34.1428 -6.33809 PRESSAVG: 176600 -83.8002 -30.7863 -99.7655 -70.0407 -23.5848 49.2042 2.21287 60.7269 29.0296 GPRESSAVG: 176600 -77.792 -33.6668 -87.2973 -74.9985 -25.4758 50.0994 -17.0407 49.0521 25.2864 TIMING: 176600 CPU: 556.943, 0.00307594/step Wall: 556.943, 0.00307595/step, 0.276322 hours remaining, 235.179688 MB of memory in use. ENERGY: 176600 3966.9487 20463.5773 14660.5589 232.6106 -202862.9014 2951.8092 117.7711 0.0000 51911.9432 -108557.6823 298.3387 -160469.6255 -108191.7886 297.8040 25.1295 48.0997 766289.7462 -26.1185 -25.9938 PRESSURE: 176640 7.96704 -70.742 -16.6874 -74.8283 63.6574 -3.27138 51.8157 -50.7378 -436.315 GPRESSURE: 176640 1.5697 -96.7273 -64.6498 -124.768 145.832 -63.5387 118.673 -53.1439 -435.603 PRESSAVG: 176640 -52.3723 -23.8225 -13.3129 -35.2325 93.8058 3.83465 42.5088 -13.8262 -9.72081 GPRESSAVG: 176640 -55.6711 -28.998 -19.0418 -20.3941 89.1107 -2.34859 49.2217 -6.85431 -2.3903 TIMING: 176640 CPU: 557.066, 0.0030658/step Wall: 557.066, 0.00306579/step, 0.275377 hours remaining, 235.179688 MB of memory in use. ENERGY: 176640 3893.8042 20486.8788 14696.3570 259.5352 -202803.6399 2897.3976 117.3462 0.0000 51951.5806 -108500.7403 298.5664 -160452.3209 -108137.7750 298.8163 -121.5635 -96.0668 767250.9625 10.5709 10.3498 PRESSURE: 176680 -427.153 129.595 320.305 202.236 -218.143 13.4554 342.902 -149.117 -245.508 GPRESSURE: 176680 -346.015 89.1925 377.166 83.6931 -184.999 18.046 270.613 4.89767 -276.262 PRESSAVG: 176680 -69.8246 33.4918 83.6476 67.6053 -30.0471 24.9278 142.026 -92.6144 34.2458 GPRESSAVG: 176680 -65.6265 37.155 83.0539 52.2244 -24.299 31.2461 141.926 -96.5126 25.6276 TIMING: 176680 CPU: 557.189, 0.00307744/step Wall: 557.189, 0.00307744/step, 0.276388 hours remaining, 235.179688 MB of memory in use. ENERGY: 176680 3975.7734 20627.8873 14669.7951 227.9702 -202735.3258 2663.7209 116.8776 0.0000 52017.1671 -108436.1343 298.9434 -160453.3014 -108073.6274 298.6213 -296.9346 -269.0921 767271.5265 -21.8753 -21.4327 PRESSURE: 176720 89.403 -1.0886 -108.647 123.201 -140.503 454.373 -91.8213 264.038 70.8765 GPRESSURE: 176720 55.0437 -159.332 -140.787 183.03 -113.773 423.579 -116.428 247.788 145.617 PRESSAVG: 176720 47.8528 -37.1717 -8.74483 62.1042 -26.2699 163.48 0.324279 -16.7771 -4.79174 GPRESSAVG: 176720 48.2074 -25.8482 -10.1616 59.9387 -37.9962 163.602 -1.23472 -14.9997 5.30274 TIMING: 176720 CPU: 557.312, 0.00306567/step Wall: 557.312, 0.00306568/step, 0.275298 hours remaining, 235.179688 MB of memory in use. ENERGY: 176720 4040.8021 20637.5042 14741.2900 252.4413 -202829.7900 2951.4142 116.0830 0.0000 51739.1727 -108351.0826 297.3457 -160090.2553 -107999.6606 299.2364 6.5922 28.9624 765901.5056 5.5970 5.1713 PRESSURE: 176760 -340.789 -197.592 76.7468 -126.248 -70.6177 66.8784 65.8581 -51.1893 -35.3774 GPRESSURE: 176760 -229.961 -128.606 36.5116 -105.606 -55.3906 -66.9156 185.842 104.155 -82.7711 PRESSAVG: 176760 -77.7522 -134.033 -0.113288 -25.3119 52.6245 50.2915 8.14635 -102.991 136.699 GPRESSAVG: 176760 -74.0363 -133.76 -0.751169 -24.9207 56.5672 41.2716 15.4903 -97.8854 129.689 TIMING: 176760 CPU: 557.436, 0.00310246/step Wall: 557.436, 0.00310246/step, 0.278566 hours remaining, 235.218750 MB of memory in use. ENERGY: 176760 3953.9761 20554.4574 14722.0658 249.9702 -202741.0435 2758.6469 121.6803 0.0000 51964.7530 -108415.4938 298.6421 -160380.2467 -108055.6662 298.6894 -148.9280 -122.7075 767115.4714 37.1905 37.4067 PRESSURE: 176800 -35.1623 -65.6931 78.5385 -38.1872 -115.965 104.815 41.39 22.8265 -191.721 GPRESSURE: 176800 -64.2837 -101.305 98.4094 -74.169 -54.4714 56.2418 -38.7289 27.9811 -145.715 PRESSAVG: 176800 -42.4158 -80.2906 6.72393 -32.2055 60.8811 86.2959 -27.5485 -21.7422 -42.3542 GPRESSAVG: 176800 -52.2217 -92.9476 9.61601 -26.8142 66.5961 90.3059 -34.4169 -20.4205 -38.3028 TIMING: 176800 CPU: 557.558, 0.00307056/step Wall: 557.558, 0.00307056/step, 0.275668 hours remaining, 235.218750 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: 176800 3982.2320 20725.7024 14709.7079 253.1654 -202914.0946 2806.3031 120.1429 0.0000 51836.4064 -108480.4345 297.9045 -160316.8408 -108123.7100 298.6756 -114.2826 -88.1566 766334.4040 -7.9630 -7.9761 PRESSURE: 176840 6.09403 214.735 -112.642 216.435 -269.517 113.084 -87.9468 167.764 -213.97 GPRESSURE: 176840 61.7885 227.545 -46.4108 130.871 -212.5 185.803 -171.72 163.314 -238.158 PRESSAVG: 176840 95.1477 -10.3898 -76.0026 3.4245 -37.0323 29.244 -78.9569 14.5448 -7.18467 GPRESSAVG: 176840 98.9791 -18.0991 -75.4966 8.28158 -35.1021 32.1061 -65.2245 8.44254 -12.0724 TIMING: 176840 CPU: 557.682, 0.00308031/step Wall: 557.682, 0.0030803/step, 0.276508 hours remaining, 235.218750 MB of memory in use. ENERGY: 176840 4039.8371 20534.4560 14782.2029 247.6604 -202742.3500 2743.0765 105.9802 0.0000 51783.4747 -108505.6624 297.6003 -160289.1371 -108142.7655 298.5300 -159.1307 -129.6230 766134.5307 16.9769 17.2682 PRESSURE: 176880 118.82 32.9457 77.859 32.1199 -29.8035 -151.638 142.531 -76.9032 195.332 GPRESSURE: 176880 29.4128 9.81522 65.0262 48.1749 -7.69969 -153.141 -32.641 48.9039 346.475 PRESSAVG: 176880 74.7358 -1.01953 -55.1224 -5.95402 -25.0538 -128.856 -9.71968 -41.2237 -17.737 GPRESSAVG: 176880 69.4759 1.35079 -47.3222 -3.81092 -28.8685 -132.196 -27.8318 -41.051 -8.82892 TIMING: 176880 CPU: 557.805, 0.00308293/step Wall: 557.805, 0.00308294/step, 0.276711 hours remaining, 235.218750 MB of memory in use. ENERGY: 176880 3927.0926 20410.4274 14737.1964 225.4780 -203263.1366 3271.8790 110.0862 0.0000 52056.0179 -108524.9590 299.1667 -160580.9770 -108162.9909 298.7716 94.7830 122.7294 766038.2605 10.6483 10.5928 PRESSURE: 176920 -215.629 55.522 -137.323 52.741 235.687 140.211 -108.577 218.355 -79.6731 GPRESSURE: 176920 -63.7616 28.1702 -48.4662 60.8997 199.32 35.5214 -51.7174 255.021 -113.328 PRESSAVG: 176920 -41.5404 58.4568 -116.431 55.7219 -69.1249 -65.4715 -62.2593 9.46596 -16.0874 GPRESSAVG: 176920 -37.7108 60.3325 -123.102 48.3154 -66.2198 -61.0439 -51.676 6.6054 -23.3322 TIMING: 176920 CPU: 557.928, 0.00308194/step Wall: 557.928, 0.00308194/step, 0.276587 hours remaining, 235.218750 MB of memory in use. ENERGY: 176920 3957.2327 20563.8380 14728.0134 247.4560 -203215.6035 3154.2547 116.5046 0.0000 51923.6906 -108524.6135 298.4062 -160448.3041 -108168.3226 298.4887 -19.8718 7.4101 766359.6058 -42.2509 -42.4209 PRESSURE: 176960 34.1925 -62.7585 -21.5125 -127.752 186.453 -118.515 -57.7153 -58.0755 -101.859 GPRESSURE: 176960 12.2515 -15.9249 36.7812 -21.0567 207.833 -191.362 -49.5088 -15.7217 -24.9648 PRESSAVG: 176960 -20.1786 -29.6034 -82.6718 -60.539 60.0297 -159.431 -74.6966 -94.4895 6.31349 GPRESSAVG: 176960 -23.3984 -23.78 -82.665 -53.7911 58.4592 -166.017 -72.3902 -80.8526 10.7466 TIMING: 176960 CPU: 558.052, 0.00309676/step Wall: 558.052, 0.00309676/step, 0.277882 hours remaining, 235.218750 MB of memory in use. ENERGY: 176960 3958.3577 20506.0256 14718.8439 220.7240 -203283.4953 3205.5484 108.1086 0.0000 52134.6921 -108431.1950 299.6188 -160565.8871 -108065.3097 298.6223 39.5957 65.0398 766265.7761 15.3882 15.2691 PRESSURE: 177000 -59.1386 113.618 -166.165 34.8897 7.38237 -48.6108 -194.393 -3.8732 313.853 GPRESSURE: 177000 -10.598 31.6658 -98.7286 -10.9709 97.9481 -92.0372 -241.73 94.8058 260.796 PRESSAVG: 177000 -120.473 40.0077 -54.189 -37.2048 73.004 -20.9412 -90.8659 34.7883 6.35647 GPRESSAVG: 177000 -112.521 43.1161 -53.7803 -44.8818 69.2858 -16.8224 -92.8176 23.9996 1.86438 TIMING: 177000 CPU: 558.178, 0.00315476/step Wall: 558.178, 0.00315476/step, 0.283052 hours remaining, 235.421875 MB of memory in use. ENERGY: 177000 3995.7899 20503.4734 14719.5032 257.6505 -202868.2010 2947.4329 104.8769 0.0000 52029.4389 -108310.0353 299.0139 -160339.4743 -107960.5699 299.0290 87.3657 116.0487 764988.7352 -13.7040 -13.7904 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 -315.889 189.094 -53.219 122.467 13.3062 30.6294 -48.241 44.3412 -235.16 GPRESSURE: 177040 -321.622 252.26 -109.106 -19.8567 41.7353 30.3391 -82.7094 128.193 -181.214 PRESSAVG: 177040 0.669103 113.14 66.6245 33.7622 72.4786 -100.277 51.7004 -76.3416 15.6192 GPRESSAVG: 177040 -2.1625 104.384 68.6269 33.8258 75.8489 -103.913 43.7215 -70.1615 16.0679 TIMING: 177040 CPU: 558.427, 0.00621611/step Wall: 558.427, 0.00621611/step, 0.557654 hours remaining, 235.421875 MB of memory in use. ENERGY: 177040 4053.1674 20549.8831 14724.3384 259.6738 -202776.2383 2644.6278 114.0453 0.0000 52225.2260 -108205.2765 300.1391 -160430.5025 -107849.6208 300.0069 -179.2478 -153.7003 765242.7366 29.5890 29.9181 PRESSURE: 177080 -304.761 -16.3127 -18.1962 -29.4858 -126.001 116.333 -9.80108 53.4088 -293.716 GPRESSURE: 177080 -209.409 24.2665 17.3077 0.940886 -98.212 124.811 7.42193 83.6276 -353.102 PRESSAVG: 177080 -83.751 -40.0042 -80.4412 -74.8213 230.291 -10.6749 -71.9465 -46.8645 -11.9702 GPRESSAVG: 177080 -83.3391 -18.0654 -84.3359 -75.9043 229.095 0.367153 -69.9604 -49.1049 -12.0685 TIMING: 177080 CPU: 558.55, 0.0030834/step Wall: 558.55, 0.0030834/step, 0.276581 hours remaining, 235.421875 MB of memory in use. ENERGY: 177080 4009.3785 20557.1170 14770.8631 243.0717 -202485.0853 2632.5951 118.0326 0.0000 51949.9623 -108204.0650 298.5571 -160154.0274 -107842.6890 299.7774 -241.4926 -220.2407 766501.4668 44.8567 44.5624 PRESSURE: 177120 -11.2809 -13.3689 -121.747 -39.0705 183.139 -340.832 -119.999 -389.677 156.345 GPRESSURE: 177120 90.4313 49.2959 -163.305 -91.1232 178.156 -429.958 -50.0052 -307.072 128.021 PRESSAVG: 177120 -88.0798 96.1454 13.1969 74.8126 -32.4639 -104.054 24.8774 -171.019 -16.1605 GPRESSAVG: 177120 -92.9856 80.4253 20.7268 71.3846 -30.2529 -110.772 19.6292 -171.038 -14.3157 TIMING: 177120 CPU: 558.674, 0.00309728/step Wall: 558.674, 0.00309728/step, 0.277792 hours remaining, 235.421875 MB of memory in use. ENERGY: 177120 3933.1448 20525.9415 14760.8165 266.4133 -202915.9032 2921.8112 113.1969 0.0000 52160.7079 -108233.8712 299.7683 -160394.5791 -107864.2495 299.2312 109.4012 132.2028 765457.5819 -45.5680 -45.8514 PRESSURE: 177160 60.7268 170.423 77.5736 145.883 -436.976 -154.9 85.2392 -148.461 71.2826 GPRESSURE: 177160 72.4338 74.7416 21.2728 270.148 -345.667 -101.458 52.875 -187.539 46.0089 PRESSAVG: 177160 55.0578 35.7521 -101.137 16.8418 -83.2076 -76.1167 -87.9158 -97.041 -91.972 GPRESSAVG: 177160 60.2944 34.8597 -105.898 20.2175 -87.5355 -80.4644 -88.0152 -99.4853 -93.2515 TIMING: 177160 CPU: 558.797, 0.00306637/step Wall: 558.797, 0.00306637/step, 0.274985 hours remaining, 235.421875 MB of memory in use. ENERGY: 177160 3964.6201 20582.7588 14790.7081 255.4160 -202703.3694 2865.8904 109.5876 0.0000 52033.8501 -108100.5385 299.0393 -160134.3885 -107733.2737 299.5932 -101.6555 -75.7414 765678.4462 -40.0406 -40.1642 PRESSURE: 177200 -295.837 51.3211 87.202 51.529 -224.453 -161.746 51.2414 -69.4719 -176.156 GPRESSURE: 177200 -190.796 40.7039 25.2713 94.3784 -169.832 -137.865 161.55 -65.5924 -262.567 PRESSAVG: 177200 104.026 24.3754 30.8317 8.55426 -58.8412 -78.2457 12.0317 -24.8737 10.9853 GPRESSAVG: 177200 108.898 34.4745 34.6775 8.54091 -53.9557 -71.4387 17.3885 -34.5849 2.349 TIMING: 177200 CPU: 558.92, 0.00307708/step Wall: 558.92, 0.00307708/step, 0.275911 hours remaining, 235.421875 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: 177200 3997.4064 20506.4728 14798.4635 267.6264 -202320.7534 2470.2102 113.6820 0.0000 52129.9436 -108036.9485 299.5915 -160166.8922 -107675.7361 299.2753 -232.1485 -207.7317 764969.3895 18.7234 19.0972 PRESSURE: 177240 81.1076 86.5418 98.6472 110.751 120.566 19.7667 48.3607 128.75 514.254 GPRESSURE: 177240 123.807 191.848 81.5053 65.0786 183.245 50.899 -24.7441 107.213 488.881 PRESSAVG: 177240 -41.7757 -16.1813 39.2721 -12.7178 19.3215 -6.01449 -5.94588 105.759 -2.2861 GPRESSAVG: 177240 -45.6464 -23.411 37.1883 -12.896 16.5133 -6.55396 -7.55392 112.066 3.24447 TIMING: 177240 CPU: 559.044, 0.00310071/step Wall: 559.044, 0.00310071/step, 0.277996 hours remaining, 235.421875 MB of memory in use. ENERGY: 177240 3949.8944 20589.9365 14711.5639 255.7040 -202940.5117 3018.8494 117.6585 0.0000 52148.1389 -108148.7660 299.6961 -160296.9049 -107781.7794 299.3063 238.6426 265.3111 763456.4935 -8.2468 -8.6295 PRESSURE: 177280 -113.508 -84.5235 -155.09 -8.18986 44.4597 -149.575 -147.472 -52.4828 -119.956 GPRESSURE: 177280 -60.6278 -71.3271 -154.373 -53.2707 8.68148 -87.9671 -109.108 32.0868 -67.7697 PRESSAVG: 177280 136.583 -64.858 29.4586 -7.91502 -75.4801 7.7167 0.257425 115.319 82.3539 GPRESSAVG: 177280 127.638 -64.5972 27.4524 -7.96611 -70.8526 3.89826 1.41454 122.186 87.2876 TIMING: 177280 CPU: 559.168, 0.00310244/step Wall: 559.168, 0.00310244/step, 0.278117 hours remaining, 235.421875 MB of memory in use. ENERGY: 177280 3992.0979 20512.5445 14724.0532 244.3505 -203336.1504 3267.2765 119.7349 0.0000 52335.2566 -108140.8363 300.7714 -160476.0929 -107786.4180 299.3438 -63.0014 -39.9053 764622.1612 47.8190 48.0245 PRESSURE: 177320 -296.349 96.5675 -175.193 174.705 -525.934 10.8088 -99.2191 21.4381 146.187 GPRESSURE: 177320 -255.605 94.2856 -152.566 253.031 -459.75 54.6068 -36.0492 28.4374 122.377 PRESSAVG: 177320 -93.574 -37.7356 -111.676 46.9467 82.101 -58.2874 -68.5332 -16.2857 -16.2543 GPRESSAVG: 177320 -82.308 -30.6249 -112.448 45.7975 74.7541 -63.6482 -67.1755 -23.0371 -22.0989 TIMING: 177320 CPU: 559.291, 0.00307748/step Wall: 559.291, 0.00307748/step, 0.275844 hours remaining, 235.421875 MB of memory in use. ENERGY: 177320 4004.6084 20529.7191 14768.8135 268.6072 -202811.0211 2970.0301 108.5268 0.0000 52123.0733 -108037.6427 299.5520 -160160.7160 -107674.7927 299.8221 -225.3655 -197.6593 765732.8687 -9.2424 -9.8843 PRESSURE: 177360 -304.601 41.8582 -237.446 45.0752 -344.706 -113.313 -149.164 -127.988 -6.39211 GPRESSURE: 177360 -298.057 35.6275 -184.011 27.8357 -252.9 -136.209 -209.838 -25.905 -16.8569 PRESSAVG: 177360 -30.3838 35.5702 -37.7547 77.5678 -101.54 -43.9481 62.139 -45.1091 -20.9458 GPRESSAVG: 177360 -38.7996 21.0645 -37.0058 76.3965 -94.0456 -36.215 63.7778 -34.6118 -19.8663 TIMING: 177360 CPU: 559.414, 0.00306359/step Wall: 559.414, 0.00306359/step, 0.274566 hours remaining, 235.421875 MB of memory in use. ENERGY: 177360 3958.5083 20533.3487 14744.0499 263.7273 -202720.6138 2877.4357 110.0327 0.0000 52198.1276 -108035.3835 299.9834 -160233.5111 -107671.3865 299.9724 -218.5664 -189.2711 765930.3947 -50.9564 -50.9038 PRESSURE: 177400 36.7376 67.747 -123.488 31.5066 -45.3356 172.998 -69.5944 118.265 15.9452 GPRESSURE: 177400 56.1976 296.494 -165.519 -73.9543 -31.5541 129.498 -19.4658 143.247 50.3009 PRESSAVG: 177400 98.743 -41.0691 -151.883 -55.4274 -32.6387 22.8678 -90.3062 -13.624 45.9529 GPRESSAVG: 177400 99.9364 -27.1433 -154.786 -46.7173 -29.8488 16.9738 -94.8873 -20.4421 42.2982 TIMING: 177400 CPU: 559.537, 0.00309056/step Wall: 559.537, 0.00309057/step, 0.276949 hours remaining, 235.421875 MB of memory in use. ENERGY: 177400 3987.5581 20673.4894 14793.0149 250.0365 -202696.0579 2805.0043 113.5586 0.0000 52034.4782 -108038.9180 299.0429 -160073.3962 -107661.6360 299.8412 2.4490 24.9815 764790.2130 37.3524 37.4619 PRESSURE: 177440 -440.774 0.230144 46.7361 -10.5979 -183.929 -65.103 65.4988 -167.546 -31.3082 GPRESSURE: 177440 -384.848 65.0022 82.4453 -35.3031 -82.9484 -85.8067 65.1936 -116.603 -111.574 PRESSAVG: 177440 6.18935 37.284 55.3422 4.69555 25.3411 24.006 91.6495 -56.1039 -68.0363 GPRESSAVG: 177440 4.43803 25.7257 54.7848 7.95014 23.0996 34.57 94.0082 -56.9799 -63.4634 TIMING: 177440 CPU: 559.661, 0.0030815/step Wall: 559.661, 0.00308149/step, 0.276102 hours remaining, 235.421875 MB of memory in use. ENERGY: 177440 4006.8153 20549.8544 14829.7170 248.2666 -202483.8793 2605.9093 113.0376 0.0000 52151.6393 -107978.6399 299.7162 -160130.2792 -107612.5902 299.9682 -218.6706 -193.1234 765612.2479 -12.1686 -11.9752 PRESSURE: 177480 116.084 -54.859 -39.1363 -46.505 305.399 36.802 -52.0369 -22.0211 -486.776 GPRESSURE: 177480 249.438 19.7525 -90.173 44.9857 254.862 -1.07908 -38.7644 -12.7009 -488.44 PRESSAVG: 177480 -84.623 -67.6232 -59.0177 -57.3371 93.5817 42.6305 -59.9032 -45.8352 -62.8474 GPRESSAVG: 177480 -79.4853 -59.4079 -62.9137 -61.4986 92.3499 29.7754 -56.4115 -53.1615 -65.7892 TIMING: 177480 CPU: 559.785, 0.00309883/step Wall: 559.785, 0.00309884/step, 0.277621 hours remaining, 235.421875 MB of memory in use. ENERGY: 177480 3949.6164 20580.4752 14768.9383 248.3190 -203285.6848 3127.4092 123.0555 0.0000 52462.9857 -108024.8855 301.5055 -160487.8712 -107651.4472 299.8866 -21.7646 5.2865 764661.9088 -17.9629 -17.6415 PRESSURE: 177520 -158.364 -203.843 219.532 -189.526 -245.496 -155.22 219.585 -217.522 49.4227 GPRESSURE: 177520 -216.625 -305.399 163.142 -174.798 -51.9554 -135.707 180.001 -99.7295 14.2094 PRESSAVG: 177520 6.72871 -124.234 142.829 -110.852 -41.0311 21.8822 133.312 -43.2115 35.7635 GPRESSAVG: 177520 9.94291 -130.533 151.382 -119.21 -46.0793 32.8838 127.782 -28.5258 37.4888 TIMING: 177520 CPU: 559.908, 0.00308434/step Wall: 559.908, 0.00308433/step, 0.276288 hours remaining, 235.421875 MB of memory in use. ENERGY: 177520 3980.4350 20464.3159 14789.0670 262.7092 -202601.0770 2914.1074 108.1413 0.0000 52166.7295 -107915.5718 299.8029 -160082.3013 -107546.7970 300.6132 -118.1459 -84.7902 766086.0902 0.4870 0.4508 PRESSURE: 177560 -238.772 -112.619 -180.215 -118.163 -0.78273 -48.3369 -153.997 -94.8053 -120.941 GPRESSURE: 177560 -85.5555 -64.3954 -87.7558 -136.011 -108.849 89.8323 -141.132 -208.12 -84.9403 PRESSAVG: 177560 67.6479 -24.4837 21.7559 -22.6546 85.9925 -88.36 35.5579 -130.069 -52.7819 GPRESSAVG: 177560 58.2577 -14.908 16.3854 -16.8646 93.9259 -88.6344 36.026 -136.511 -50.1426 TIMING: 177560 CPU: 560.032, 0.00310098/step Wall: 560.032, 0.00310097/step, 0.277744 hours remaining, 235.421875 MB of memory in use. ENERGY: 177560 4005.3167 20477.9079 14758.2637 250.0144 -202634.6891 2835.5613 110.0320 0.0000 52330.0794 -107867.5137 300.7417 -160197.5931 -107497.4668 299.7491 -120.1652 -93.1151 766555.4654 33.6195 34.0137 PRESSURE: 177600 -209.813 -41.7038 -57.0476 -20.9259 -20.1736 -83.4146 -15.0176 -67.9351 -209.287 GPRESSURE: 177600 -177.197 -118.877 4.4601 88.6447 28.7056 -46.9442 124.057 -53.7392 -209.02 PRESSAVG: 177600 -61.7218 -164.328 -17.2366 -162.641 73.9781 -32.722 13.4286 -43.3563 -53.2032 GPRESSAVG: 177600 -48.8452 -178.639 -11.272 -159.892 67.3115 -29.7104 29.3934 -33.5342 -60.7183 TIMING: 177600 CPU: 560.156, 0.00308959/step Wall: 560.156, 0.00308959/step, 0.27669 hours remaining, 235.421875 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: 177600 3943.7698 20715.5708 14788.1597 231.6377 -202446.6903 2850.5945 119.6010 0.0000 52038.3914 -107758.9653 299.0654 -159797.3568 -107404.5531 299.3797 -146.4245 -119.1703 766598.7764 -13.6490 -14.0840 PRESSURE: 177640 -291.125 -203.676 -13.724 -143.452 -190.737 18.7475 -11.1434 51.4638 290.549 GPRESSURE: 177640 -361.674 -215.4 -21.4484 -152.043 -67.4424 90.8972 -29.0034 95.5796 316.775 PRESSAVG: 177640 -131.662 -118.228 -37.9982 -71.701 116.142 43.5377 -9.91979 73.396 -34.8621 GPRESSAVG: 177640 -145.871 -102.537 -47.895 -71.5666 121.337 31.6501 -13.7842 57.9085 -24.5385 TIMING: 177640 CPU: 560.279, 0.00309423/step Wall: 560.279, 0.00309423/step, 0.277071 hours remaining, 235.421875 MB of memory in use. ENERGY: 177640 4084.5704 20606.4438 14749.0246 244.8629 -202592.8311 3070.5648 114.2716 0.0000 52068.8475 -107654.2456 299.2404 -159723.0931 -107300.4012 299.5392 -63.7711 -37.4470 766081.3880 -16.7941 -16.3575 PRESSURE: 177680 -241.441 -11.4158 -23.4183 52.0848 -164.036 -371.437 -34.8704 -316.818 113.985 GPRESSURE: 177680 -160.715 -63.4707 -78.1627 -4.70561 -210.797 -277.405 42.7128 -160.01 158.524 PRESSAVG: 177680 -37.2093 25.3304 -21.3341 92.5669 90.5029 -103.886 -33.0358 -54.4349 70.419 GPRESSAVG: 177680 -28.7688 6.67753 -19.2845 92.1611 85.371 -99.1828 -43.2108 -39.182 66.6483 TIMING: 177680 CPU: 560.403, 0.00309491/step Wall: 560.403, 0.00309491/step, 0.277097 hours remaining, 235.421875 MB of memory in use. ENERGY: 177680 4034.3433 20626.9852 14793.5798 259.5312 -202302.1389 2806.7037 122.2623 0.0000 51935.1404 -107723.5930 298.4720 -159658.7334 -107378.3110 299.2604 -97.1640 -70.9962 766749.2746 41.2375 41.0835 PRESSURE: 177720 -130.659 -83.1375 -166.777 -84.554 -538.56 19.1003 -196.842 80.8604 207.702 GPRESSURE: 177720 -178.619 24.0112 -176.607 -108.955 -428.342 -0.0510153 -89.8065 -21.7921 231.299 PRESSAVG: 177720 17.5457 22.79 -30.1393 52.0517 -78.4421 -164.371 -53.8198 -106.192 25.5928 GPRESSAVG: 177720 17.7129 32.465 -26.5399 50.5439 -72.7858 -170.416 -53.8719 -107.541 21.2068 TIMING: 177720 CPU: 560.526, 0.0030834/step Wall: 560.526, 0.0030834/step, 0.276033 hours remaining, 235.421875 MB of memory in use. ENERGY: 177720 4050.6705 20576.9730 14754.4704 216.9474 -202205.2154 2584.2278 122.2197 0.0000 52125.8370 -107773.8696 299.5679 -159899.7066 -107412.0804 299.5379 -153.8391 -125.2204 767399.2664 -11.7679 -11.2887 PRESSURE: 177760 -305.287 195.554 74.525 161.054 17.8058 -236.581 39.1255 -168.74 235.241 GPRESSURE: 177760 -190.772 264.04 26.3642 79.3508 -55.7349 -192.837 12.2066 -67.2111 271.881 PRESSAVG: 177760 -4.3323 42.1894 -67.8197 23.3861 -49.554 -88.3177 -102.93 -19.4841 14.3505 GPRESSAVG: 177760 -7.21366 42.1476 -62.0879 21.8101 -53.4575 -92.0795 -100.951 -20.6885 21.2862 TIMING: 177760 CPU: 560.65, 0.00308466/step Wall: 560.65, 0.00308466/step, 0.276112 hours remaining, 235.421875 MB of memory in use. ENERGY: 177760 3896.2531 20520.5856 14714.3723 250.1707 -202331.9701 2686.5684 119.0233 0.0000 52272.4060 -107872.5907 300.4102 -160144.9967 -107516.0142 299.6604 -17.4135 8.4580 767956.9157 -13.1786 -13.1283 PRESSURE: 177800 -357.468 -168.21 -150.527 -185.462 -75.8435 70.4412 -129.935 176.153 118.632 GPRESSURE: 177800 -420.986 -149.19 -89.589 -163.193 37.6457 147.339 -141.316 67.1325 149.711 PRESSAVG: 177800 -111.027 55.696 51.064 30.482 4.09622 -25.1234 34.8255 70.8886 -6.36264 GPRESSAVG: 177800 -113.341 61.264 48.2033 32.8005 7.00729 -3.08669 36.63 51.9115 -7.92313 TIMING: 177800 CPU: 560.773, 0.00307545/step Wall: 560.773, 0.00307546/step, 0.275253 hours remaining, 235.421875 MB of memory in use. ENERGY: 177800 3946.8025 20559.7027 14706.2798 253.1139 -202812.9595 2919.8369 107.9201 0.0000 52409.1309 -107910.1726 301.1960 -160319.3035 -107538.0842 298.6682 -104.8934 -77.8765 767800.0652 -37.7644 -38.0856 PRESSURE: 177840 -3.61818 94.1602 -430.113 30.2745 59.7869 -271.517 -336.263 -162.484 -124.019 GPRESSURE: 177840 96.8884 95.598 -343.239 41.3513 26.3849 -373.416 -288.579 -17.1368 -111.154 PRESSAVG: 177840 -100.266 23.8769 -122.011 -15.9476 84.8141 -148.014 -67.2419 -31.1555 0.851565 GPRESSAVG: 177840 -94.2186 13.0972 -127.757 -18.0048 83.7496 -158.895 -62.1089 -1.88672 -3.36459 TIMING: 177840 CPU: 560.896, 0.00307674/step Wall: 560.896, 0.00307674/step, 0.275334 hours remaining, 235.421875 MB of memory in use. ENERGY: 177840 3963.6008 20450.6661 14753.9998 247.0730 -202907.0116 3264.9413 119.7176 0.0000 52159.3344 -107947.6786 299.7604 -160107.0130 -107586.8690 299.7489 -22.6169 4.0397 768279.1863 -4.8668 -4.6112 PRESSURE: 177880 1.48241 68.9503 -292.939 -35.345 85.6091 -10.6489 -148.311 -7.37826 96.8683 GPRESSURE: 177880 12.5078 44.1129 -245.403 -41.6401 167.236 -73.7729 -63.7618 173.277 83.7927 PRESSAVG: 177880 -58.5312 123.419 -168.89 32.5256 -12.73 19.2958 -46.9171 65.1711 -41.0707 GPRESSAVG: 177880 -67.2158 128.451 -171.012 34.0563 -12.2321 17.1495 -49.6911 53.6958 -32.5535 TIMING: 177880 CPU: 561.02, 0.00309141/step Wall: 561.02, 0.00309141/step, 0.276612 hours remaining, 235.421875 MB of memory in use. ENERGY: 177880 3992.9072 20506.8020 14747.3475 228.2778 -202998.9878 3244.7408 115.8284 0.0000 52161.8278 -108001.2563 299.7747 -160163.0841 -107639.4147 299.1507 61.3199 87.8454 767228.8750 -37.4439 -37.3338 PRESSURE: 177920 110.304 31.2762 -6.15944 -7.1189 211.209 455.371 69.0986 403.081 -57.8513 GPRESSURE: 177920 219.776 135.9 14.5683 -17.8435 127.639 409.022 46.3682 325.965 -14.8136 PRESSAVG: 177920 -48.114 -33.3138 -32.2349 -108.26 145.362 29.2127 82.0016 5.26285 -5.23421 GPRESSAVG: 177920 -42.2996 -28.5521 -33.1753 -119.328 146.08 26.0182 82.1293 -2.78814 -13.1508 TIMING: 177920 CPU: 561.143, 0.00308252/step Wall: 561.143, 0.00308253/step, 0.275784 hours remaining, 235.421875 MB of memory in use. ENERGY: 177920 3978.2206 20655.5090 14761.3808 235.6088 -203063.1437 3282.7164 111.2937 0.0000 52133.3164 -107905.0980 299.6109 -160038.4143 -107549.8794 299.5461 87.8874 110.8672 767506.1405 30.6711 30.2100 PRESSURE: 177960 -110.776 79.9277 -72.3236 81.9008 3.57512 142.33 -33.2928 85.6988 -4.09934 GPRESSURE: 177960 -167.833 121.671 -144.973 66.0167 97.8375 228.418 -111.386 101.2 40.0627 PRESSAVG: 177960 -18.7596 68.5258 -56.6254 55.5342 3.51565 104.385 4.0504 38.8807 -1.76379 GPRESSAVG: 177960 -12.1651 64.312 -49.7266 70.7493 -3.20593 112.658 -8.70058 46.5292 -0.944631 TIMING: 177960 CPU: 561.267, 0.00309724/step Wall: 561.267, 0.00309724/step, 0.277065 hours remaining, 235.421875 MB of memory in use. ENERGY: 177960 3980.1809 20652.6290 14866.9924 241.5719 -202929.1753 2957.0758 124.8532 0.0000 52104.3966 -108001.4756 299.4447 -160105.8721 -107647.7079 299.0649 -37.1001 -9.9777 768137.5535 -5.6692 -5.4385 WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES PRESSURE: 178000 157.102 -36.5407 -183.977 -18.8701 -255.663 113.97 -161.963 118.369 428.077 GPRESSURE: 178000 197.022 -176.403 -211.838 -143.831 -215.489 76.4128 -172.204 88.6544 416.489 PRESSAVG: 178000 29.7105 -14.2201 -116.375 -2.81674 -72.1793 117.66 -90.5798 104.393 -84.4253 GPRESSAVG: 178000 16.7463 -25.1314 -123.336 -15.3071 -58.5258 103.4 -83.8235 104.593 -85.3905 TIMING: 178000 CPU: 561.488, 0.00553536/step Wall: 561.488, 0.00553536/step, 0.495108 hours remaining, 235.421875 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: 178000 4013.9032 20701.1169 14791.9873 247.0757 -202707.0497 3027.6986 120.2873 0.0000 51926.8613 -107878.1194 298.4244 -159804.9808 -107528.3613 299.4097 109.8388 132.6741 768448.9481 -42.2980 -42.3900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 PRESSURE: 178040 -24.1475 -147.309 327.662 -117.744 -150.681 101.597 366.044 92.6198 -10.5563 GPRESSURE: 178040 -101.991 -124.889 266.922 -52.0301 -119.011 125.488 392.259 152.076 120.257 PRESSAVG: 178040 22.6688 -51.1126 -101.336 -30.7412 -86.8674 121.155 -70.6864 125.563 30.2523 GPRESSAVG: 178040 29.6425 -48.2985 -87.9975 -14.7985 -97.8685 122.683 -64.5103 129.232 35.9461 TIMING: 178040 CPU: 561.629, 0.00351082/step Wall: 561.629, 0.00351083/step, 0.313985 hours remaining, 235.421875 MB of memory in use. ENERGY: 178040 3942.9614 20492.4789 14824.8240 249.6707 -202537.8588 2929.1452 124.2283 0.0000 52084.6079 -107889.9425 299.3310 -159974.5504 -107527.1386 299.2196 -61.7949 -33.5816 767604.2396 -11.3154 -10.7600 PRESSURE: 178080 24.8239 123.49 -145.963 152.84 81.9778 395.85 -161.676 342.675 -0.865372 GPRESSURE: 178080 154.14 97.44 -144.513 152.882 -21.7308 338.402 -116.746 277.922 43.8375 PRESSAVG: 178080 97.5455 81.1758 -0.107882 106.021 -75.9482 37.8171 17.3983 3.78388 67.2927 GPRESSAVG: 178080 101.572 78.893 -3.37692 98.829 -73.3491 42.2022 21.1818 -2.92069 62.3367 TIMING: 178080 CPU: 561.752, 0.00308844/step Wall: 561.752, 0.00308844/step, 0.276175 hours remaining, 235.421875 MB of memory in use. ENERGY: 178080 3964.0082 20474.2409 14781.2116 238.5383 -203073.1161 3272.9919 110.4434 0.0000 52303.6575 -107928.0242 300.5898 -160231.6817 -107558.9350 299.8755 35.3121 58.7488 767122.0461 29.6300 30.1865 PRESSURE: 178120 -331.485 -21.6034 250.516 48.8842 -121.329 -90.876 226.287 -187.868 18.1197 GPRESSURE: 178120 -290.469 29.1354 289.12 95.9235 -48.1663 -74.3641 102.035 -228.407 -11.379 PRESSAVG: 178120 28.5288 32.6441 32.8832 86.3214 33.3387 80.822 18.6368 6.76485 44.582 GPRESSAVG: 178120 30.7641 34.9268 30.8351 88.6482 31.8387 86.1506 14.9492 7.7915 44.028 TIMING: 178120 CPU: 561.876, 0.00310069/step Wall: 561.876, 0.00310069/step, 0.277236 hours remaining, 235.421875 MB of memory in use. ENERGY: 178120 3944.1122 20593.3279 14788.2806 275.7247 -202465.2252 2883.6094 115.5159 0.0000 51971.3896 -107893.2649 298.6803 -159864.6546 -107530.1896 299.5190 -144.8981 -116.6714 767241.6662 35.4832 35.5436 PRESSURE: 178160 3.21321 -18.4237 -198.569 36.7379 -337.231 53.0437 -207.253 -58.3377 25.2601 GPRESSURE: 178160 28.2981 -55.4872 -241.054 9.94199 -290.92 79.4531 -220.971 61.8911 27.7195 PRESSAVG: 178160 -70.5139 -44.6948 76.1233 16.7717 -75.1725 153.721 55.8262 42.1549 42.7209 GPRESSAVG: 178160 -72.5863 -44.4224 77.8112 15.41 -72.11 152.621 49.8855 39.9683 42.0261 TIMING: 178160 CPU: 561.998, 0.00305455/step Wall: 561.998, 0.00305455/step, 0.273077 hours remaining, 235.421875 MB of memory in use. ENERGY: 178160 4008.7819 20602.0526 14786.3230 260.8146 -202556.1541 2874.8382 115.1082 0.0000 52145.6039 -107762.6316 299.6815 -159908.2356 -107412.1056 299.7098 -102.9194 -78.3009 767479.9419 -34.3219 -34.2234 PRESSURE: 178200 -107.26 -114.115 -175.28 -92.5148 108.525 -81.4673 -113.784 -151.899 249.526 GPRESSURE: 178200 -101.305 11.2731 -246.047 -106.999 120.394 -40.2937 -183.5 -152.805 307.244 PRESSAVG: 178200 -45.9202 -17.4195 -171.873 22.1861 40.18 94.8655 -146.195 -2.14865 -40.2924 GPRESSAVG: 178200 -45.1966 -15.4359 -170.286 15.6168 33.9549 93.0581 -147.286 -3.03982 -35.3652 TIMING: 178200 CPU: 562.12, 0.00304657/step Wall: 562.12, 0.00304658/step, 0.27233 hours remaining, 235.421875 MB of memory in use. ENERGY: 178200 3984.1508 20531.0104 14804.1724 251.9104 -203132.8997 3392.4784 125.6139 0.0000 52238.2965 -107805.2669 300.2142 -160043.5634 -107442.9643 299.9918 83.5970 108.7774 767147.8141 -15.3442 -15.5356 PRESSURE: 178240 -501.232 -327.197 -119.121 -301.396 -46.4558 -20.988 -93.3741 -14.2242 -373.851 GPRESSURE: 178240 -460.752 -437.484 -124.972 -318.504 66.9635 15.7552 -26.9698 13.578 -442.119 PRESSAVG: 178240 -26.3723 -32.4733 -169.712 -6.95022 40.7641 56.1151 -120.277 30.2309 5.24875 GPRESSAVG: 178240 -29.5893 -29.6335 -175.641 -6.11765 51.7112 59.5602 -107.141 34.9712 -0.262055 TIMING: 178240 CPU: 562.244, 0.00309049/step Wall: 562.244, 0.00309048/step, 0.27622 hours remaining, 235.421875 MB of memory in use. ENERGY: 178240 4106.2365 20563.9217 14736.2223 231.3548 -202562.8606 3046.3386 119.1898 0.0000 52009.7939 -107749.8031 298.9010 -159759.5970 -107385.2820 299.6696 -307.1794 -278.6360 768532.0389 6.5469 7.2866 PRESSURE: 178280 -317.188 71.2734 -278.198 87.8544 -95.6813 39.8181 -271.381 106.898 -64.352 GPRESSURE: 178280 -236.437 110.965 -236.898 162.905 -124.278 106.522 -302.876 143.61 -53.3707 PRESSAVG: 178280 -91.4303 -99.0068 -135.076 -68.6548 -15.7546 -28.2694 -110.742 6.63549 15.2219 GPRESSAVG: 178280 -92.0502 -102.373 -131.041 -68.219 -18.39 -27.5781 -115.873 3.88067 17.6319 TIMING: 178280 CPU: 562.368, 0.00310782/step Wall: 562.368, 0.00310782/step, 0.277735 hours remaining, 235.421875 MB of memory in use. ENERGY: 178280 4018.3599 20603.1992 14756.2634 235.6643 -202427.4636 2755.0509 120.4800 0.0000 52015.3274 -107923.1185 298.9328 -159938.4459 -107563.3143 299.4166 -159.0737 -138.0288 768144.4303 -30.6543 -30.9361 PRESSURE: 178320 95.9604 37.3564 -58.0929 14.3957 149.153 -65.2667 -78.561 47.011 -206.816 GPRESSURE: 178320 123.221 65.5171 -136.121 12.3987 207.971 -136.429 -100.826 9.8407 -211.671 PRESSAVG: 178320 -100.129 -13.8797 -69.8379 -25.2446 36.9711 -41.8997 -73.3113 47.5238 15.2978 GPRESSAVG: 178320 -95.8076 0.0768062 -67.8093 -26.1411 32.9042 -48.3639 -79.021 46.8122 16.3718 TIMING: 178320 CPU: 562.491, 0.00308161/step Wall: 562.491, 0.00308161/step, 0.275359 hours remaining, 235.421875 MB of memory in use. ENERGY: 178320 3992.1324 20502.0132 14806.9111 244.5719 -202484.6568 2940.1813 129.6853 0.0000 51872.0251 -107997.1365 298.1092 -159869.1616 -107633.6172 298.8187 12.7656 39.8403 767240.9077 -15.9534 -15.5105 PRESSURE: 178360 -343.412 -60.7451 66.1856 -78.565 -54.4601 -126.192 -4.49612 -36.8224 72.1587 GPRESSURE: 178360 -317.026 -40.5291 172.879 -22.9562 -37.8914 -98.9872 -18.0554 -42.4095 84.6698 PRESSAVG: 178360 -18.1945 -41.3415 20.2096 -64.6894 94.7884 -81.2448 -31.928 27.3365 11.1396 GPRESSAVG: 178360 -14.9372 -54.4638 21.4223 -61.587 94.2991 -83.5542 -31.1869 25.0776 7.89335 TIMING: 178360 CPU: 562.615, 0.00308852/step Wall: 562.615, 0.00308852/step, 0.275942 hours remaining, 235.421875 MB of memory in use. ENERGY: 178360 3927.4418 20588.8789 14751.0423 278.0740 -202688.7603 2936.1226 125.5304 0.0000 52260.8633 -107820.8068 300.3439 -160081.6701 -107457.5131 299.7207 -108.5711 -90.0826 766320.4856 29.2445 29.0851 PRESSURE: 178400 -365.527 -392.654 315.265 -370.045 22.8084 321.46 159.888 419.078 -78.488 GPRESSURE: 178400 -314.047 -312.349 212.835 -308.558 64.3071 316.568 120.33 369.378 -107.975 PRESSAVG: 178400 -44.9346 -61.568 36.9281 -59.1279 170.826 -77.6931 -72.13 14.8836 -50.6382 GPRESSAVG: 178400 -49.5085 -53.3235 27.3856 -56.7092 170.969 -72.9365 -61.8764 23.1222 -45.8187 TIMING: 178400 CPU: 562.739, 0.00309177/step Wall: 562.739, 0.00309177/step, 0.276198 hours remaining, 235.421875 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: 178400 4043.8895 20493.2624 14848.3732 248.8362 -202787.6132 3037.4249 122.9211 0.0000 52218.4820 -107774.4239 300.1003 -159992.9059 -107413.3115 300.1052 -140.4021 -119.2384 766634.2375 25.0846 25.2141 PRESSURE: 178440 391.919 18.7581 96.9465 34.2143 -81.1717 114.572 -67.5034 184.791 99.5164 GPRESSURE: 178440 387.494 -68.2535 210.91 -8.61465 -29.8915 148.919 -142.241 205.726 132.722 PRESSAVG: 178440 -25.0115 -95.0283 128.816 -66.3268 -109.234 110.061 -40.5081 183.388 8.57784 GPRESSAVG: 178440 -22.8367 -102.769 130.68 -69.643 -105.93 102.241 -43.6599 171.868 2.93222 TIMING: 178440 CPU: 562.862, 0.00308247/step Wall: 562.862, 0.00308247/step, 0.275333 hours remaining, 235.421875 MB of memory in use. ENERGY: 178440 3973.3772 20661.9420 14804.8479 264.2854 -203011.1191 3173.4248 117.2457 0.0000 52270.6297 -107745.3663 300.4000 -160015.9960 -107386.3651 300.4739 136.7545 163.4417 765341.1602 -41.8891 -41.9450 PRESSURE: 178480 383.097 -128.762 22.8241 -180.105 190.755 326.878 -54.7612 337.688 236.84 GPRESSURE: 178480 414.586 -95.219 33.7823 -70.417 213.843 241.696 -94.5718 199.128 247.932 PRESSAVG: 178480 -55.496 76.2787 90.5613 55.8701 44.9339 31.3004 -40.8831 76.8003 18.6995 GPRESSAVG: 178480 -59.2515 69.028 94.657 52.8708 40.4633 41.543 -54.3475 77.3828 27.0407 TIMING: 178480 CPU: 562.985, 0.00307689/step Wall: 562.985, 0.00307689/step, 0.2748 hours remaining, 235.421875 MB of memory in use. ENERGY: 178480 4002.8097 20633.6542 14796.8694 239.8195 -202924.8494 3041.0218 120.4482 0.0000 52299.9847 -107790.2419 300.5687 -160090.2265 -107433.4367 300.3087 270.2310 292.1204 765853.4372 2.7125 2.7508 PRESSURE: 178520 -172.983 256.067 -119.407 155.678 -430.587 -29.5666 -85.5965 -58.6438 -218.21 GPRESSURE: 178520 -131.069 249.751 -116.631 29.7698 -441.837 47.7791 20.3725 -73.7911 -163.447 PRESSAVG: 178520 29.729 46.5688 23.2328 -35.1006 16.4477 92.441 13.6355 75.8123 16.6261 GPRESSAVG: 178520 32.6883 51.3781 21.9559 -27.8922 20.4526 93.8255 33.2405 85.3236 10.6749 TIMING: 178520 CPU: 563.108, 0.003075/step Wall: 563.108, 0.003075/step, 0.274598 hours remaining, 235.421875 MB of memory in use. ENERGY: 178520 4058.0195 20570.5853 14860.4802 250.1241 -202738.5628 2893.3285 110.4554 0.0000 52238.8461 -107756.7238 300.2174 -159995.5699 -107395.2951 300.3284 -273.9264 -245.4509 766319.9812 20.9343 21.2719 PRESSURE: 178560 -322.944 167.692 197.148 85.3789 25.1698 304.25 307.562 258.083 188.266 GPRESSURE: 178560 -317.912 153.159 251.587 103.753 61.2625 198.948 229.401 256.341 231.676 PRESSAVG: 178560 -65.0362 120.62 69.9587 28.9735 97.3521 54.9204 155.171 13.7829 31.6952 GPRESSAVG: 178560 -60.5604 128.445 69.3843 15.4226 95.3824 51.819 143.296 14.938 30.2432 TIMING: 178560 CPU: 563.231, 0.0030861/step Wall: 563.231, 0.0030861/step, 0.275555 hours remaining, 235.421875 MB of memory in use. ENERGY: 178560 4025.7545 20404.5314 14866.6393 249.8072 -202950.1941 3177.6096 120.2039 0.0000 52442.7705 -107662.8778 301.3893 -160105.6482 -107294.9902 300.2843 -36.5029 -8.3246 767160.1653 21.3370 21.6884 PRESSURE: 178600 130.933 117.361 -303.582 70.1302 129.752 -179.342 -168.453 -244.068 123.856 GPRESSURE: 178600 191.347 101.075 -316.955 126.006 204.088 -105.1 -117.71 -160.499 60.5574 PRESSAVG: 178600 -44.9289 82.5864 -63.2425 12.7919 -28.3348 4.83716 45.426 -51.3215 -8.25751 GPRESSAVG: 178600 -47.4921 90.3152 -68.98 20.8407 -22.9349 3.65404 44.4617 -49.2391 -11.1658 TIMING: 178600 CPU: 563.355, 0.0030866/step Wall: 563.355, 0.0030866/step, 0.275564 hours remaining, 235.421875 MB of memory in use. ENERGY: 178600 3977.0988 20622.8493 14837.2516 221.2921 -202624.5877 2910.0402 133.7554 0.0000 52250.4177 -107671.8828 300.2839 -159922.3005 -107305.3271 299.9672 128.1803 151.9972 767659.2462 -27.1737 -27.1976 PRESSURE: 178640 -81.2668 54.4573 99.9342 110.721 -74.5547 3.88079 273.262 -38.6121 6.75075 GPRESSURE: 178640 2.31457 -15.7606 53.4354 90.0236 -14.7428 -30.8262 308.447 -27.9968 -52.6357 PRESSAVG: 178640 -108.77 37.0707 -61.1178 45.173 -40.3936 36.5443 97.8444 -23.7751 1.0149 GPRESSAVG: 178640 -106.237 19.7299 -55.9518 48.3085 -45.7988 37.6208 93.6697 -32.4665 3.54504 TIMING: 178640 CPU: 563.479, 0.00309028/step Wall: 563.479, 0.00309028/step, 0.275859 hours remaining, 235.421875 MB of memory in use. ENERGY: 178640 4014.8961 20640.3989 14829.5992 277.6262 -203076.8054 3202.4992 130.5466 0.0000 52281.0338 -107700.2053 300.4598 -159981.2391 -107330.4277 300.0734 -49.6903 -21.6880 767683.2899 -49.3830 -49.4970 PRESSURE: 178680 -138.278 -206.053 38.7501 -133.047 -17.1807 -114.22 205.928 -141.147 244.157 GPRESSURE: 178680 -150.294 -91.3431 65.6334 -118.41 89.7336 -110.999 106.362 -156.863 248.913 PRESSAVG: 178680 77.2244 -101.727 -153.746 -33.7398 56.6556 16.5361 18.9942 -19.0774 -22.9269 GPRESSAVG: 178680 68.7812 -93.4755 -147.866 -36.8769 62.6422 10.7291 25.2893 -13.9134 -22.3426 TIMING: 178680 CPU: 563.602, 0.00308738/step Wall: 563.602, 0.00308738/step, 0.275566 hours remaining, 235.421875 MB of memory in use. ENERGY: 178680 4020.3338 20676.3280 14915.0680 247.0537 -203060.6211 3172.1092 121.9847 0.0000 52148.7349 -107759.0087 299.6995 -159907.7437 -107401.9481 300.6290 29.5660 62.7843 767217.5044 36.9844 36.3602 PRESSURE: 178720 -201.228 52.2602 14.5644 92.8923 -139.032 406.791 115.079 395.159 21.5453 GPRESSURE: 178720 -113.716 -58.0024 20.221 27.8368 -140.043 411.005 89.6459 366.979 21.3197 PRESSAVG: 178720 -50.789 -40.5669 -111.745 22.3857 82.9269 52.0158 23.8087 48.3694 19.7058 GPRESSAVG: 178720 -45.2621 -49.5858 -111.363 28.8705 75.333 65.1745 19.4728 48.7523 22.9925 TIMING: 178720 CPU: 563.725, 0.00308078/step Wall: 563.725, 0.00308078/step, 0.274943 hours remaining, 235.421875 MB of memory in use. ENERGY: 178720 4049.8635 20637.7686 14824.0958 237.5958 -202837.7330 2934.0001 119.7221 0.0000 52218.7758 -107815.9113 300.1020 -160034.6871 -107446.7371 300.3683 -106.2383 -77.4798 768388.6016 17.2812 17.6878 PRESSURE: 178760 157.238 -62.2967 46.0134 -63.3685 -23.8663 -19.4678 63.9195 66.8843 -178.346 GPRESSURE: 178760 223.85 -130.265 -12.2305 -32.382 25.909 8.6438 86.3278 -23.8847 -213.511 PRESSAVG: 178760 58.4536 -42.5336 -58.2002 -31.8669 -21.9424 45.4701 10.8622 82.6518 4.15847 GPRESSAVG: 178760 57.0186 -41.3413 -66.1665 -35.6632 -16.133 44.7116 18.2088 75.9514 -0.155997 TIMING: 178760 CPU: 563.848, 0.00307878/step Wall: 563.848, 0.00307878/step, 0.27473 hours remaining, 235.421875 MB of memory in use. ENERGY: 178760 3967.8626 20747.8112 14813.4548 261.5469 -202985.3395 3114.2118 111.7970 0.0000 52221.7995 -107746.8557 300.1194 -159968.6552 -107389.1829 300.4768 -14.9914 12.0828 767592.8534 13.5566 13.5765 PRESSURE: 178800 308.578 78.3957 37.4941 52.2907 230.254 -63.9403 13.7352 52.716 180.101 GPRESSURE: 178800 404.726 164.148 83.1581 -25.0337 236.701 -61.4394 0.75318 -82.8674 141.964 PRESSAVG: 178800 12.6008 1.55602 54.9529 -9.19243 149.575 -75.0743 45.0018 14.2699 -5.31845 GPRESSAVG: 178800 12.0038 3.60153 60.2068 -5.53096 148.024 -82.8314 36.3041 14.9009 -3.35089 TIMING: 178800 CPU: 563.972, 0.00310117/step Wall: 563.972, 0.00310117/step, 0.276694 hours remaining, 235.421875 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: 178800 3937.5896 20631.5528 14767.0259 263.2352 -202845.8590 3324.1963 109.0350 0.0000 52115.6482 -107697.5759 299.5093 -159813.2242 -107336.0843 300.3025 239.6443 261.1305 767739.7106 52.2858 52.2257 PRESSURE: 178840 40.0952 -150.836 102.847 -185.503 -52.4569 -126.429 2.98986 13.4986 217.76 GPRESSURE: 178840 21.5527 -108.062 81.6849 -123.905 101.218 -172.691 -215.797 -13.0729 156.692 PRESSAVG: 178840 -24.1147 99.1908 14.8742 72.0275 72.1158 -139.413 -49.5691 -6.15515 53.4062 GPRESSAVG: 178840 -26.9202 85.3823 8.56591 72.0136 71.0714 -138.711 -42.6641 -2.94333 55.7988 TIMING: 178840 CPU: 564.096, 0.00308765/step Wall: 564.096, 0.00308765/step, 0.275453 hours remaining, 235.421875 MB of memory in use. ENERGY: 178840 3960.1358 20585.8430 14805.5031 240.5277 -203020.5704 3133.1426 120.3654 0.0000 52307.7669 -107867.2860 300.6135 -160175.0529 -107498.3624 299.9715 68.4662 93.1542 767227.7511 33.8024 33.3167 PRESSURE: 178880 -129.699 194.516 204.338 169.899 408.705 -100.564 120.946 -17.8333 252.212 GPRESSURE: 178880 -22.8066 131.676 248.52 132.075 370.9 -133.229 163.019 8.99151 262.207 PRESSAVG: 178880 87.7775 2.30232 91.9985 -32.3294 7.78186 -127.313 -3.43745 -0.892059 -35.9266 GPRESSAVG: 178880 87.8893 14.3886 103.86 -33.8053 9.22272 -120.369 -9.54674 -8.98433 -36.155 TIMING: 178880 CPU: 564.22, 0.00310211/step Wall: 564.22, 0.00310211/step, 0.276708 hours remaining, 235.421875 MB of memory in use. ENERGY: 178880 4070.7003 20408.1003 14761.2259 253.2598 -202777.4251 3125.6344 119.9928 0.0000 52282.0020 -107756.5096 300.4654 -160038.5116 -107404.0999 300.3051 177.0727 203.4336 767766.9230 19.8776 20.3190 PRESSURE: 178920 -16.3003 58.0412 86.5291 45.8934 -295.769 307.989 2.22859 319.713 -126.919 GPRESSURE: 178920 43.5675 88.8869 70.1621 20.274 -320.583 298.702 93.3811 205.047 -89.0396 PRESSAVG: 178920 -68.57 16.0754 170.946 -4.46662 -50.0592 54.3278 86.8768 96.072 56.6542 GPRESSAVG: 178920 -71.5546 22.2458 157.451 -10.2727 -46.4679 40.1024 97.7624 104.308 55.7535 TIMING: 178920 CPU: 564.343, 0.00308474/step Wall: 564.343, 0.00308475/step, 0.275125 hours remaining, 235.421875 MB of memory in use. ENERGY: 178920 3915.7932 20572.8819 14770.5178 243.7556 -202736.6471 3138.9375 124.9253 0.0000 52088.3457 -107881.4903 299.3524 -159969.8360 -107512.9125 299.6299 -146.3294 -122.0184 767855.9186 -20.6583 -20.7563 PRESSURE: 178960 -29.4586 -49.9254 181.46 -1.95992 144.88 53.9799 104.419 -10.9353 26.5097 GPRESSURE: 178960 81.2959 26.5659 206.611 -52.8794 217.403 62.9934 41.7264 -117.424 -65.951 PRESSAVG: 178960 9.54841 40.9048 141.65 58.7492 -0.226863 80.6847 58.4432 44.373 32.7504 GPRESSAVG: 178960 18.2602 40.949 154.143 64.3106 -7.6667 86.4356 60.68 40.8894 32.4914 TIMING: 178960 CPU: 564.466, 0.00306668/step Wall: 564.466, 0.00306668/step, 0.27348 hours remaining, 235.421875 MB of memory in use. ENERGY: 178960 4007.8907 20600.0027 14827.1526 261.3987 -203297.2054 3363.3191 131.8055 0.0000 52282.5211 -107823.1149 300.4684 -160105.6360 -107464.4062 299.9983 47.3103 77.5825 766713.8286 14.0240 14.3616 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 -51.91 -57.2527 -180.025 1.43489 14.2776 54.982 -194.372 -67.7887 128.318 GPRESSURE: 179000 -95.8762 24.7941 -222.094 23.3574 95.1445 102.732 -229.751 -11.5631 161.771 PRESSAVG: 179000 60.4159 44.6564 -27.9345 99.0748 -23.2276 88.7833 -72.0892 -15.1987 -17.5557 GPRESSAVG: 179000 52.7598 30.392 -32.3566 104.963 -17.3283 82.7455 -78.6572 3.01432 -13.755 TIMING: 179000 CPU: 564.646, 0.00450135/step Wall: 564.646, 0.00450135/step, 0.40137 hours remaining, 235.421875 MB of memory in use. ENERGY: 179000 4095.8310 20624.8407 14789.3502 242.3639 -202774.8112 3210.8497 121.0861 0.0000 51963.6525 -107726.8372 298.6358 -159690.4896 -107372.0878 300.4580 30.2286 53.6797 768303.6715 6.5442 7.2255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 PRESSURE: 179040 -202.006 192.025 77.481 279.593 -92.8883 8.79116 33.3589 -53.1927 -200.7 GPRESSURE: 179040 -116.692 245.711 130.217 291.176 -93.3418 -78.1525 29.9313 -121.32 -193.773 PRESSAVG: 179040 -44.0487 43.0557 168.677 107.392 47.8671 145.044 148.592 47.1862 38.5245 GPRESSAVG: 179040 -40.4261 54.5478 164.893 103.816 42.2954 149.583 150.573 27.0931 40.4003 TIMING: 179040 CPU: 564.788, 0.00354408/step Wall: 564.788, 0.00354409/step, 0.315975 hours remaining, 235.421875 MB of memory in use. ENERGY: 179040 3981.1525 20525.2395 14777.2314 231.1314 -203047.9249 3200.0403 114.8622 0.0000 52398.9740 -107819.2936 301.1376 -160218.2676 -107453.9000 299.9984 -165.1980 -134.6022 767765.9821 14.1143 14.0899 PRESSURE: 179080 -162.888 -151.355 130.997 -119.486 41.8594 233.637 19.3634 183.215 -290.076 GPRESSURE: 179080 -231.913 -177.248 74.4967 -101.519 172.176 172.161 79.5984 96.9638 -276.239 PRESSAVG: 179080 -94.1804 -87.7166 124.8 -23.0122 -36.0466 124.378 51.0772 79.0523 -20.9376 GPRESSAVG: 179080 -96.46 -90.805 122.187 -24.6333 -28.7425 129.986 45.3956 83.477 -26.0716 TIMING: 179080 CPU: 564.911, 0.00307605/step Wall: 564.911, 0.00307605/step, 0.274213 hours remaining, 235.421875 MB of memory in use. ENERGY: 179080 4006.1334 20668.4755 14766.9600 254.2175 -202501.5243 2739.8265 119.9611 0.0000 52237.3380 -107708.6123 300.2087 -159945.9503 -107353.6364 300.5313 -137.0350 -111.9922 768151.2755 -50.3882 -50.4247 PRESSURE: 179120 146.562 -111.525 205.552 -124.476 -260.36 -284.665 126.253 -351.39 172.473 GPRESSURE: 179120 268.001 -83.0998 202.666 -40.2844 -282.723 -234.062 254.882 -199.952 151.265 PRESSAVG: 179120 74.4954 23.7364 97.0325 31.6838 -1.63571 -28.9318 -14.2574 -84.3958 -4.03052 GPRESSAVG: 179120 79.4004 19.4501 108.637 40.3333 -4.04625 -26.7082 -11.378 -87.0268 -6.58964 TIMING: 179120 CPU: 565.034, 0.00306843/step Wall: 565.034, 0.00306843/step, 0.273499 hours remaining, 235.421875 MB of memory in use. ENERGY: 179120 3934.4546 20638.5877 14763.0574 257.9693 -203110.2830 3357.6201 124.4027 0.0000 52236.0167 -107798.1745 300.2011 -160034.1912 -107433.6140 299.7725 19.5584 45.5142 766273.7432 22.9431 22.9215 PRESSURE: 179160 79.7022 229.989 87.182 144.991 226.498 -98.6577 89.8601 -144.297 -467.01 GPRESSURE: 179160 95.0093 139.432 127.125 -4.52827 227.73 -44.3663 25.2435 -197.715 -393.497 PRESSAVG: 179160 -109.164 98.9989 151.649 54.1772 59.003 -7.85716 114.12 -86.1955 -30.7988 GPRESSAVG: 179160 -119.776 104.088 137.555 43.3236 61.4893 -16.8334 116.883 -76.7144 -22.0716 TIMING: 179160 CPU: 565.158, 0.00309591/step Wall: 565.158, 0.00309591/step, 0.275914 hours remaining, 235.421875 MB of memory in use. ENERGY: 179160 4010.2153 20533.3216 14775.5173 255.7600 -202748.9681 2982.8231 123.9565 0.0000 52202.5988 -107864.7755 300.0091 -160067.3743 -107501.2035 300.0365 -53.6034 -23.5858 766967.6884 -26.9867 -26.7862 PRESSURE: 179200 171.473 46.7025 -143.862 -46.2845 195.668 -153.483 -162.867 -141.199 454.676 GPRESSURE: 179200 214.379 148.068 -72.8238 -11.8633 202.335 -112.42 -196.731 -122.319 478.788 PRESSAVG: 179200 12.8739 79.448 32.6266 -15.9904 -46.8708 -56.4968 29.2014 -59.2808 -10.9005 GPRESSAVG: 179200 24.1425 78.5126 47.346 -17.1628 -48.093 -54.6198 30.1492 -63.0223 -22.3148 TIMING: 179200 CPU: 565.281, 0.00308266/step Wall: 565.281, 0.00308266/step, 0.2747 hours remaining, 235.421875 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: 179200 3967.8151 20512.1243 14794.5647 249.8305 -203098.8901 3286.6426 111.4090 0.0000 52261.3817 -107915.1222 300.3469 -160176.5039 -107541.4670 300.2991 273.9390 298.5006 765909.2377 -14.9658 -15.4218 PRESSURE: 179240 -250.964 -59.7152 61.477 -144.937 -237.015 -9.66986 34.9965 24.8733 151.602 GPRESSURE: 179240 -251.014 -82.159 47.1524 -232.756 -174.297 1.47368 25.6982 -112.165 190.344 PRESSAVG: 179240 -110.067 30.1107 -1.28879 -60.1183 38.8738 -24.8287 -30.9856 3.79385 61.6702 GPRESSAVG: 179240 -112.224 30.8425 -14.7776 -53.7007 37.9885 -24.0442 -33.2261 -2.8894 65.0576 TIMING: 179240 CPU: 565.405, 0.00309532/step Wall: 565.405, 0.00309532/step, 0.275793 hours remaining, 235.421875 MB of memory in use. ENERGY: 179240 4041.2342 20444.6866 14788.4629 235.2436 -202756.6504 2784.3954 113.9302 0.0000 52434.4455 -107914.2520 301.3415 -160348.6976 -107545.6952 299.7579 -112.1255 -78.3223 767214.8855 -3.1744 -3.0593 PRESSURE: 179280 -70.3824 -27.7021 -127.259 -63.2772 -481.387 279.794 -42.5376 321.683 484.791 GPRESSURE: 179280 -56.5536 -79.5358 -16.2504 -12.0879 -399.867 278.169 -76.6836 204.446 459.398 PRESSAVG: 179280 40.8011 21.8419 -6.35806 -43.8911 -10.8013 10.6528 26.432 49.082 25.1575 GPRESSAVG: 179280 41.9943 21.4717 3.34282 -42.8427 -11.6984 8.89325 25.5699 55.9852 24.7379 TIMING: 179280 CPU: 565.529, 0.00310302/step Wall: 565.529, 0.00310302/step, 0.276445 hours remaining, 235.421875 MB of memory in use. ENERGY: 179280 4042.5217 20588.4511 14811.5705 239.2783 -202983.9777 2975.5800 118.7218 0.0000 52300.3231 -107907.5312 300.5707 -160207.8543 -107532.8149 300.5115 -22.3263 0.9926 765637.8876 18.3858 18.3446 PRESSURE: 179320 97.917 -141.991 283.921 -111.478 -274.663 -231.3 349.561 -186.359 193.956 GPRESSURE: 179320 72.1167 -134.865 279.959 -167.065 -235.684 -363.588 100.486 -26.7994 243.89 PRESSAVG: 179320 -39.0897 -70.8501 -102.857 -61.247 -19.5393 -40.9409 -29.6036 13.0477 -27.3355 GPRESSAVG: 179320 -44.525 -70.1621 -106.548 -66.5451 -14.8464 -36.7597 -30.0329 19.615 -25.0709 TIMING: 179320 CPU: 565.652, 0.00308132/step Wall: 565.652, 0.00308132/step, 0.274477 hours remaining, 235.421875 MB of memory in use. ENERGY: 179320 4034.6549 20672.3802 14838.2026 268.3551 -202701.1440 2763.6413 132.7999 0.0000 52054.0399 -107937.0701 299.1553 -159991.1100 -107570.7826 300.2322 5.7368 26.7745 767239.7255 -28.6548 -28.1474 PRESSURE: 179360 -43.4574 42.3386 -96.0943 71.6405 -309.726 74.7295 -78.1917 79.999 351.495 GPRESSURE: 179360 61.99 58.4023 -40.3323 -72.0417 -278.139 -1.44829 -159.983 160.534 300.778 PRESSAVG: 179360 3.09826 -90.479 -97.9443 -58.4939 -93.2836 13.2936 -58.182 39.8094 -37.4471 GPRESSAVG: 179360 10.1178 -92.4914 -102.352 -50.6517 -97.433 21.0241 -48.5887 29.5006 -40.0107 TIMING: 179360 CPU: 565.775, 0.00308027/step Wall: 565.775, 0.00308027/step, 0.274349 hours remaining, 235.421875 MB of memory in use. ENERGY: 179360 4053.5591 20448.4587 14807.6218 246.7260 -203108.9940 3081.5500 120.8738 0.0000 52387.3819 -107962.8227 301.0710 -160350.2046 -107593.5714 300.0022 -0.5628 28.2096 766882.3331 -42.5441 -42.4420 PRESSURE: 179400 -51.9666 -77.5122 94.4164 -35.9757 -290.287 -64.4234 112 -86.9258 -569.276 GPRESSURE: 179400 -40.932 -126.369 112.392 -27.0134 -345.33 -99.9094 65.1116 -129.449 -459.37 PRESSAVG: 179400 -53.9579 -62.6003 -55.7797 -24.6205 -43.9174 -89.0893 -37.6574 -97.5536 2.37207 GPRESSAVG: 179400 -58.7224 -54.9202 -51.215 -36.9692 -44.408 -99.3429 -40.5627 -95.9909 7.42323 TIMING: 179400 CPU: 565.898, 0.00307508/step Wall: 565.898, 0.00307508/step, 0.273853 hours remaining, 235.421875 MB of memory in use. ENERGY: 179400 3982.4281 20699.9434 14837.0817 259.7176 -202938.7188 2901.2657 118.0174 0.0000 52217.1155 -107923.1494 300.0925 -160140.2649 -107561.1364 299.7458 -303.8435 -281.8774 767841.3489 -31.8344 -31.9024 PRESSURE: 179440 -101.974 176.741 -129.953 212.836 -102.131 372.526 -221.758 317.427 331.231 GPRESSURE: 179440 -68.5991 153.752 -59.3723 290.37 -1.42954 255.982 -139.657 334.095 297.914 PRESSAVG: 179440 70.2857 -52.1567 -14.8871 -13.312 -16.9483 -23.0799 -48.8558 -65.6596 58.9963 GPRESSAVG: 179440 73.0764 -56.6616 -20.7781 -0.108827 -19.3232 -19.8821 -47.5241 -61.023 59.3132 TIMING: 179440 CPU: 566.022, 0.00308992/step Wall: 566.022, 0.00308992/step, 0.27514 hours remaining, 235.421875 MB of memory in use. ENERGY: 179440 3972.0747 20527.1625 14839.0430 252.1449 -202924.8180 3021.3242 111.3523 0.0000 52316.2818 -107885.4346 300.6624 -160201.7164 -107520.5614 300.2830 42.3755 75.9619 766484.1081 37.4445 37.6888 PRESSURE: 179480 11.1304 -149.407 139.98 -136.549 461.088 -26.9437 26.3393 -78.9441 24.3797 GPRESSURE: 179480 95.0118 -45.7736 221.629 -139.3 346.834 -19.4315 -20.5708 32.4375 117.208 PRESSAVG: 179480 35.4875 -51.8025 42.6471 -29.6347 -12.1396 128.271 -56.1323 75.0955 14.063 GPRESSAVG: 179480 29.5158 -46.8608 42.8293 -32.454 -11.057 129.215 -58.7683 57.6821 20.9243 TIMING: 179480 CPU: 566.145, 0.00307829/step Wall: 566.145, 0.00307829/step, 0.27407 hours remaining, 235.421875 MB of memory in use. ENERGY: 179480 4042.8931 20451.0482 14809.4954 267.1469 -202697.4876 2931.2182 121.3256 0.0000 52157.9399 -107916.4205 299.7524 -160074.3604 -107552.8130 299.8597 165.5327 186.3511 766235.5011 12.4703 13.1277 PRESSURE: 179520 -190.192 154.183 -93.4239 158.085 -215.532 68.4225 -238.087 59.2669 -71.1261 GPRESSURE: 179520 -221.969 71.5717 -91.9782 144.275 -162.194 129.569 -188.173 -171.269 -13.6068 PRESSAVG: 179520 -93.3471 9.6446 178.163 21.7187 123.66 -45.7276 32.5921 -63.0129 2.29241 GPRESSAVG: 179520 -88.4214 5.30238 180.403 11.9357 129.176 -48.8155 29.7784 -48.6757 -10.1105 TIMING: 179520 CPU: 566.27, 0.00311647/step Wall: 566.27, 0.00311647/step, 0.277435 hours remaining, 235.421875 MB of memory in use. ENERGY: 179520 3952.7206 20679.4117 14786.9194 233.0075 -203059.2635 2812.2040 114.4347 0.0000 52359.9893 -108120.5762 300.9136 -160480.5656 -107756.6715 299.7868 -158.9500 -132.5901 766057.1698 10.8685 10.2148 PRESSURE: 179560 -278.352 -75.2988 -120.754 -17.0799 -41.3206 194.038 -261.57 170.415 -114.528 GPRESSURE: 179560 -257.508 -54.3725 -120.827 -121.267 12.9574 181.751 -215.415 191.948 -105.416 PRESSAVG: 179560 -109.344 -68.4659 67.0678 -41.2776 112.681 8.37142 -72.3397 -18.7014 -55.7916 GPRESSAVG: 179560 -105.144 -53.8567 68.1248 -48.8132 112.104 5.12765 -62.1247 -13.3554 -58.6117 TIMING: 179560 CPU: 566.393, 0.00309149/step Wall: 566.393, 0.00309149/step, 0.275177 hours remaining, 235.421875 MB of memory in use. ENERGY: 179560 4000.0275 20514.2517 14858.2929 248.0431 -202609.5672 2529.3891 125.7641 0.0000 52083.9903 -108249.8084 299.3274 -160333.7987 -107888.7048 299.7773 -144.7336 -116.6554 766824.7445 -17.4849 -17.2172 PRESSURE: 179600 -205.078 -51.1714 -259.102 -15.4866 -128.7 -180.267 -337.803 -147.886 -344.119 GPRESSURE: 179600 -178.209 0.919245 -231.063 17.0717 -116.536 -157.04 -452.203 -79.8178 -294.3 PRESSAVG: 179600 -154.553 -84.3965 -7.69925 -31.8784 33.4603 72.0537 -132.674 73.4508 -21.1375 GPRESSAVG: 179600 -158.717 -94.2108 -7.96413 -13.4649 29.3331 76.0673 -143.808 74.4421 -14.0544 TIMING: 179600 CPU: 566.517, 0.00309718/step Wall: 566.517, 0.00309719/step, 0.27565 hours remaining, 235.421875 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: 179600 4067.0341 20565.3440 14814.9064 249.5481 -202694.4130 2931.9813 126.7822 0.0000 51733.3919 -108205.4250 297.3125 -159938.8169 -107843.4401 298.2876 -225.9656 -196.3484 766890.3069 -47.4099 -47.8127 PRESSURE: 179640 -89.1941 -237.092 166.098 -223.084 -118.31 -221.37 116.289 -224.863 -233.345 GPRESSURE: 179640 -2.226 -258.119 169.446 -162.095 -70.474 -214.8 110.74 -162.17 -288.469 PRESSAVG: 179640 97.4567 -26.142 -71.2463 -3.14925 63.2687 35.2565 -115.394 63.5051 -16.6195 GPRESSAVG: 179640 99.1978 -27.1825 -74.145 -1.59668 66.1329 27.0745 -116.944 54.0691 -20.0686 TIMING: 179640 CPU: 566.64, 0.00307084/step Wall: 566.64, 0.00307083/step, 0.27327 hours remaining, 235.421875 MB of memory in use. ENERGY: 179640 4036.4029 20637.2091 14716.7630 253.8456 -202690.2116 2772.5548 116.4088 0.0000 51940.9122 -108216.1151 298.5051 -160157.0273 -107870.7223 298.9464 -146.9497 -120.3896 766058.7336 48.0353 48.4207 PRESSURE: 179680 -46.0123 -93.4624 -20.7201 -137.112 -116.491 -41.8575 -58.7679 -88.2188 233.291 GPRESSURE: 179680 58.6243 12.5926 -79.4288 -176.627 -65.3745 -82.842 89.1013 -94.2189 143.469 PRESSAVG: 179680 -71.565 20.3927 21.135 6.17608 -5.74895 -39.9708 -22.2593 -67.0582 -64.1888 GPRESSAVG: 179680 -69.241 10.3247 27.0348 -6.91896 -6.18899 -28.4498 -25.4146 -63.4238 -66.1586 TIMING: 179680 CPU: 566.763, 0.00307648/step Wall: 566.763, 0.00307649/step, 0.273739 hours remaining, 235.421875 MB of memory in use. ENERGY: 179680 4001.0547 20461.8924 14802.0060 248.2196 -202830.0328 2908.1626 114.7428 0.0000 52002.6013 -108291.3534 298.8597 -160293.9547 -107927.0537 299.0414 23.5958 45.5729 766632.6815 -47.1676 -47.1962 PRESSURE: 179720 -292.534 61.5439 73.4705 5.76628 317.707 165.825 48.3396 57.4884 45.9253 GPRESSURE: 179720 -221.255 21.3589 95.8278 -46.9899 359.836 92.7021 60.1193 139.09 -2.96995 PRESSAVG: 179720 -39.657 61.3147 134.685 10.2125 -15.1725 31.0128 92.2905 -44.9551 -36.1483 GPRESSAVG: 179720 -44.7248 69.2633 129.371 17.1297 -14.9014 25.0944 99.155 -45.3226 -32.4682 TIMING: 179720 CPU: 566.886, 0.00307806/step Wall: 566.886, 0.00307806/step, 0.273845 hours remaining, 235.421875 MB of memory in use. ENERGY: 179720 3991.8030 20415.6545 14825.0128 239.8402 -203013.1233 3020.9453 115.9071 0.0000 52047.0232 -108356.9373 299.1150 -160403.9605 -107991.2957 298.5373 23.6994 45.2035 766120.6328 -30.3259 -30.6981 PRESSURE: 179760 -177.906 2.26278 54.4863 -26.4073 84.5448 0.840248 71.1202 -153.201 123.686 GPRESSURE: 179760 -8.42914 51.366 52.3544 37.6792 45.2976 58.5106 -5.09756 -200.59 87.2145 PRESSAVG: 179760 14.4123 73.6296 27.9654 28.1021 87.6473 88.8565 33.5178 -54.4787 38.8838 GPRESSAVG: 179760 17.5235 64.1917 34.1627 30.8048 81.6161 96.8953 33.7944 -56.7486 41.2856 TIMING: 179760 CPU: 567.009, 0.00306606/step Wall: 567.009, 0.00306606/step, 0.272743 hours remaining, 235.421875 MB of memory in use. ENERGY: 179760 4084.7232 20487.5864 14791.9159 253.1167 -203079.7201 3069.0656 125.0551 0.0000 51757.2240 -108511.0330 297.4495 -160268.2570 -108156.6415 298.0997 10.1084 41.3610 765884.8681 46.9812 46.8084 PRESSURE: 179800 -144.918 -59.2656 84.5072 -42.892 11.684 293.357 94.4904 210.207 -390.012 GPRESSURE: 179800 -129.676 -69.5476 5.04746 -75.993 48.7228 226.918 274.182 204.701 -362.813 PRESSAVG: 179800 4.21918 -31.5673 -12.4737 -33.4556 -18.5765 91.742 -15.3702 -31.3955 -7.92786 GPRESSAVG: 179800 1.3989 -23.6076 -14.2319 -37.0357 -12.9702 82.2222 -19.0541 -26.0618 -11.8792 TIMING: 179800 CPU: 567.132, 0.00307505/step Wall: 567.132, 0.00307505/step, 0.273508 hours remaining, 235.421875 MB of memory in use. ENERGY: 179800 3951.1173 20539.6373 14843.8067 241.0048 -203088.3715 3036.8776 121.6787 0.0000 51813.6722 -108540.5769 297.7739 -160354.2491 -108169.2742 297.2093 -174.4155 -147.9219 766319.6202 -7.4284 -7.8168 PRESSURE: 179840 32.7036 28.8121 -129.856 95.0405 329.117 -131.097 -61.5637 -108.643 312.067 GPRESSURE: 179840 175.171 89.4231 -78.0685 128.959 299.183 -208.961 -49.3045 -33.6604 282.574 PRESSAVG: 179840 -99.2678 29.0677 68.7018 72.1458 -54.4993 15.3996 106.68 -22.9698 9.65427 GPRESSAVG: 179840 -93.7766 28.2288 66.2257 62.7621 -57.2109 14.4788 105.921 -22.8752 7.45715 TIMING: 179840 CPU: 567.256, 0.00309484/step Wall: 567.256, 0.00309484/step, 0.275234 hours remaining, 235.421875 MB of memory in use. ENERGY: 179840 4047.6827 20448.8795 14774.2220 259.3205 -203189.8969 3148.2167 109.9570 0.0000 51928.0527 -108473.5658 298.4312 -160401.6186 -108113.2392 297.4549 224.6293 252.3094 765577.9089 -48.0376 -47.8435 PRESSURE: 179880 85.3296 -166.343 259.03 -142.134 132.219 3.84987 358.421 83.6685 324.476 GPRESSURE: 179880 -40.5662 -100.095 159.327 -213.778 332.246 -38.3818 193.038 189.207 341.749 PRESSAVG: 179880 -119.396 -32.5659 -61.7535 24.6816 122.466 -70.7252 22.1679 0.667292 25.0412 GPRESSAVG: 179880 -127.226 -22.1252 -69.1392 30.5858 130.183 -68.611 24.7401 -1.96795 26.2462 TIMING: 179880 CPU: 567.379, 0.0030856/step Wall: 567.379, 0.00308559/step, 0.274378 hours remaining, 235.421875 MB of memory in use. ENERGY: 179880 4027.2206 20397.9652 14806.2909 253.5270 -203233.0814 3262.5202 121.5419 0.0000 51883.3750 -108480.6406 298.1745 -160364.0156 -108127.2057 298.3732 180.6750 211.1431 765952.5431 9.3704 9.7344 PRESSURE: 179920 -431.122 137.047 6.5467 103.728 437.214 53.6619 93.023 88.9727 328.908 GPRESSURE: 179920 -252.783 -6.97564 -24.2042 45.7559 392.44 -110.357 64.3052 114.067 272.468 PRESSAVG: 179920 -162.818 -62.2065 -69.9764 -76.8248 163.972 6.00946 27.1121 65.4472 -8.85142 GPRESSAVG: 179920 -159.798 -78.5476 -58.36 -75.9762 163.716 -0.167764 29.8859 60.6812 -10.0694 TIMING: 179920 CPU: 567.504, 0.0031141/step Wall: 567.504, 0.00311411/step, 0.276879 hours remaining, 235.421875 MB of memory in use. ENERGY: 179920 3937.0835 20581.1829 14763.2381 231.3145 -203354.3504 3250.5585 119.4551 0.0000 51995.3613 -108476.1565 298.8181 -160471.5178 -108116.5249 298.6477 111.6668 137.3749 766648.5817 -2.5657 -2.0505 PRESSURE: 179960 119.185 -141.526 -25.6063 -189.353 11.1427 64.2697 13.339 85.0614 -147.97 GPRESSURE: 179960 -5.51043 -65.0159 -103.458 -75.8364 192.949 144.286 -81.3991 -26.8038 -101.147 PRESSAVG: 179960 -26.8847 -22.9085 -168.871 -67.2761 100.618 -2.23697 -106.799 24.5456 -5.88817 GPRESSAVG: 179960 -29.3824 -14.5398 -181.04 -58.8605 93.7729 4.45236 -102.887 24.7197 3.13545 TIMING: 179960 CPU: 567.627, 0.00307482/step Wall: 567.627, 0.00307482/step, 0.273351 hours remaining, 235.421875 MB of memory in use. ENERGY: 179960 3977.4788 20433.5736 14887.4728 256.2724 -202606.4803 2786.7604 114.9597 0.0000 51578.1508 -108571.8117 296.4203 -160149.9626 -108213.1227 297.9933 -5.8806 28.7640 767630.9181 22.6149 22.5087 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 -83.498 142.343 -233.754 126.212 278.413 57.2372 -195.602 72.5858 273.171 GPRESSURE: 180000 53.9249 126.848 -222.31 78.0914 215.684 45.327 -188.995 8.71971 290.314 PRESSAVG: 180000 -41.6546 22.6535 -107.381 -10.5085 -100.77 36.5384 -71.1519 49.2404 -5.26554 GPRESSAVG: 180000 -41.129 24.2026 -91.4989 -21.6014 -94.8397 33.0785 -79.8079 55.047 -11.1511 TIMING: 180000 CPU: 567.874, 0.00617536/step Wall: 567.874, 0.00617536/step, 0.548921 hours remaining, 235.546875 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: 180000 4046.3101 20484.8282 14740.9900 257.8730 -202929.7553 2981.0086 122.6854 0.0000 51681.3826 -108614.6774 297.0136 -160296.0600 -108265.5791 297.1383 156.0287 186.6412 766674.3933 -49.2299 -49.0399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 PRESSURE: 180040 528.486 -318.292 67.3064 -294.676 118.497 -70.4677 96.8857 1.88755 -120.759 GPRESSURE: 180040 384.623 -250.735 -3.92466 -318.848 265.979 -74.0967 13.063 95.9863 -74.3695 PRESSAVG: 180040 22.9056 -95.1602 10.9384 -88.5084 -23.2206 -26.9145 37.4737 27.6228 -35.1305 GPRESSAVG: 180040 27.5315 -96.2255 6.70526 -84.2985 -24.5693 -30.0715 31.1768 24.272 -39.1312 TIMING: 180040 CPU: 568.027, 0.00384127/step Wall: 568.027, 0.00384126/step, 0.341403 hours remaining, 235.546875 MB of memory in use. ENERGY: 180040 3943.7239 20683.9291 14752.2439 261.8442 -203243.9444 3039.9738 117.0635 0.0000 51870.7085 -108574.4574 298.1017 -160445.1659 -108210.9361 297.6202 175.4079 192.0773 766453.9204 -11.8152 -12.0563 PRESSURE: 180080 142.827 -47.0314 -104.216 -6.97214 102.673 -242.124 -35.8082 -191.038 302.931 GPRESSURE: 180080 208.607 -38.1745 -110.892 14.1948 47.7663 -189.687 67.833 -225.368 397.734 PRESSAVG: 180080 28.4238 -87.7963 22.7738 -59.2335 23.9791 -124.589 71.0735 -62.4303 55.7005 GPRESSAVG: 180080 17.3477 -77.9055 18.9951 -65.0461 29.4099 -122.469 76.7448 -58.2463 62.9054 TIMING: 180080 CPU: 568.15, 0.00306941/step Wall: 568.15, 0.00306942/step, 0.272769 hours remaining, 235.546875 MB of memory in use. ENERGY: 180080 3929.8971 20347.0477 14759.5790 247.2359 -202775.7911 3091.2014 119.8218 0.0000 51558.8588 -108722.1495 296.3095 -160281.0083 -108369.3044 298.0819 182.8104 218.0359 766019.7296 36.0345 36.5543 PRESSURE: 180120 -242.163 -99.3166 39.4808 -99.8636 129.015 -4.57783 171.056 -68.5048 106.615 GPRESSURE: 180120 -215.945 -145.974 -36.9804 -123.757 165.506 81.5648 212.303 31.117 89.0208 PRESSAVG: 180120 -43.5157 -79.7789 -104.155 -52.1829 73.4776 -31.7497 2.58855 -24.8657 25.1359 GPRESSAVG: 180120 -33.4928 -94.8294 -108.573 -42.7572 62.7692 -24.7557 10.9149 -31.9219 24.4003 TIMING: 180120 CPU: 568.273, 0.00307423/step Wall: 568.273, 0.00307423/step, 0.273162 hours remaining, 235.546875 MB of memory in use. ENERGY: 180120 3892.1347 20498.1564 14786.3910 232.5450 -203063.9920 2926.4506 137.2685 0.0000 51842.2575 -108748.7882 297.9382 -160591.0457 -108382.6448 296.9388 -2.1778 12.8607 765797.2313 18.3659 17.8922 PRESSURE: 180160 -10.5637 -238.65 -39.1929 -257.169 -124.577 65.4709 63.5015 -107.73 74.6831 GPRESSURE: 180160 5.46512 -166.596 -111.655 -186.883 -37.149 125.553 136.431 -192.825 72.1062 PRESSAVG: 180160 -23.0899 72.5342 -69.0187 57.7748 -17.8918 83.8504 56.2499 -43.0482 -65.471 GPRESSAVG: 180160 -25.9661 73.0207 -63.6902 56.7179 -12.9424 72.7276 58.6704 -36.4731 -65.4067 TIMING: 180160 CPU: 568.397, 0.00310712/step Wall: 568.397, 0.00310712/step, 0.27605 hours remaining, 235.546875 MB of memory in use. ENERGY: 180160 3958.5833 20595.3459 14736.4986 227.1518 -203087.1483 3152.8932 130.3036 0.0000 51596.4959 -108689.8761 296.5258 -160286.3720 -108334.7797 297.9943 -20.1526 13.4741 765404.1867 -35.4843 -34.7717 PRESSURE: 180200 -237.178 172.168 -226.693 173.42 -119.792 39.4923 -204.329 -86.1909 -179.699 GPRESSURE: 180200 -235.17 120.081 -214.961 190.929 -71.458 158.114 -228.656 -31.658 -168.874 PRESSAVG: 180200 33.0126 63.8347 -103.756 53.0902 23.7434 113.865 -43.3236 -51.2432 -65.6445 GPRESSAVG: 180200 38.4049 72.9387 -106.461 38.7947 25.8249 119.714 -45.4229 -54.3277 -72.5995 TIMING: 180200 CPU: 568.521, 0.00308641/step Wall: 568.521, 0.00308641/step, 0.274176 hours remaining, 235.546875 MB of memory in use. ENERGY: 180200 3966.9711 20505.1701 14739.8429 272.4960 -202868.2068 2799.7908 121.6124 0.0000 51714.4284 -108747.8950 297.2035 -160462.3234 -108393.0210 297.6878 -178.8898 -158.5009 766697.7632 -2.9628 -2.7899 PRESSURE: 180240 -471.642 -30.6234 104.576 -13.2841 -47.5231 1.61467 53.5623 -31.168 -171.48 GPRESSURE: 180240 -432.739 45.6564 101.458 -16.0189 -16.5201 65.0768 14.2445 -62.8707 -144.979 PRESSAVG: 180240 -88.1829 -58.3501 76.2577 -46.5986 38.5123 5.64013 51.6387 -65.7485 113.806 GPRESSAVG: 180240 -89.2556 -71.9274 86.3073 -30.2914 39.8118 11.6376 33.6286 -73.1854 114.734 TIMING: 180240 CPU: 568.644, 0.00309016/step Wall: 568.644, 0.00309016/step, 0.274475 hours remaining, 235.546875 MB of memory in use. ENERGY: 180240 3953.0172 20434.0049 14768.6660 247.2997 -202931.9875 2861.3796 118.0587 0.0000 51808.4736 -108741.0878 297.7440 -160549.5614 -108377.5464 297.4382 -230.2151 -198.0794 766663.7371 21.3786 21.7635 PRESSURE: 180280 109.289 -118.703 -184.523 -86.815 308.11 90.7044 -197.68 120.241 -214.623 GPRESSURE: 180280 127.13 -177.401 -310.054 -84.483 323.512 161.882 -160.381 131.604 -193.465 PRESSAVG: 180280 -6.84006 -104.306 4.49721 -82.4056 63.9525 70.5922 -30.6766 66.7283 -86.7119 GPRESSAVG: 180280 -10.9507 -94.7376 -2.79938 -92.0084 61.1287 65.5236 -18.5543 70.6907 -79.8603 TIMING: 180280 CPU: 568.768, 0.00308512/step Wall: 568.768, 0.00308512/step, 0.273993 hours remaining, 235.546875 MB of memory in use. ENERGY: 180280 3988.9034 20337.9899 14748.7205 251.7652 -202923.0229 2843.8846 116.8399 0.0000 51904.4829 -108730.4366 298.2958 -160634.9195 -108362.6289 297.4963 67.5918 85.7255 766165.7964 -9.8665 -9.8941 LDB: ============= START OF LOAD BALANCING ============== 581.963 LDB: ============== END OF LOAD BALANCING =============== 581.963 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 581.965 PRESSURE: 180320 -300.064 -72.0494 -148.687 -17.8271 -37.5595 53.9262 -84.7289 19.5788 102.431 GPRESSURE: 180320 -237.822 -51.7456 -152.064 93.0019 32.2424 109.521 -68.9295 27.6158 73.7725 PRESSAVG: 180320 -76.3777 -133.98 -82.628 -87.4307 -12.9572 81.1364 -53.3916 79.2231 -18.0335 GPRESSAVG: 180320 -76.0855 -130.297 -85.6208 -81.4665 -7.82052 83.7474 -59.4359 85.2753 -23.972 TIMING: 180320 CPU: 568.895, 0.00317235/step Wall: 568.895, 0.00317235/step, 0.281705 hours remaining, 235.746094 MB of memory in use. ENERGY: 180320 3959.7106 20405.3107 14752.8051 244.8950 -202746.1036 2715.3474 122.0150 0.0000 51842.7675 -108703.2521 297.9411 -160546.0196 -108344.0287 297.3595 -78.3976 -43.9356 766160.4596 -35.7895 -35.9593 PRESSURE: 180360 -349.27 63.8741 -172.178 111.874 301.689 304.819 -62.6871 250.445 392.013 GPRESSURE: 180360 -333.11 -53.9203 -167.503 24.3512 332.273 353.867 24.972 84.377 393.638 PRESSAVG: 180360 2.77189 -180.162 -118.099 -119.016 39.4611 113.481 -22.5732 78.1089 -10.5297 GPRESSAVG: 180360 5.88196 -190.396 -118.285 -118.487 35.8753 108.935 -18.9627 73.4622 -9.17943 TIMING: 180360 CPU: 569.02, 0.00313936/step Wall: 569.02, 0.00313937/step, 0.278741 hours remaining, 235.949219 MB of memory in use. ENERGY: 180360 3869.6803 20673.2270 14794.7469 244.5036 -203227.2014 3106.0265 110.0874 0.0000 51664.3396 -108764.5900 296.9157 -160428.9295 -108410.8040 297.6396 114.8105 130.9335 765830.0168 10.5678 10.8593 LDB: ============= START OF LOAD BALANCING ============== 582.279 LDB: Largest compute 7020 load 0.034205 is 17.5% of average load 0.195657 LDB: Average compute 0.004396 is 2.2% of average load 0.195657 LDB: TIME 582.282 LOAD: AVG 0.195657 MAX 0.21473 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.949 MB LDB: TIME 582.282 LOAD: AVG 0.195657 MAX 0.21473 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.949 MB LDB: TIME 582.282 LOAD: AVG 0.195657 MAX 0.21473 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.949 MB LDB: ============== END OF LOAD BALANCING =============== 582.285 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 582.289 PRESSURE: 180400 -348.656 -164.302 64.7156 -188.704 270.305 -30.8176 131.383 -91.5992 233.059 GPRESSURE: 180400 -314.504 -97.8225 30.2898 -174.292 286.551 3.67552 159.472 -145.241 278.257 PRESSAVG: 180400 63.9368 -61.3335 2.16199 -52.019 80.0169 18.2759 91.1204 -44.1482 47.2509 GPRESSAVG: 180400 55.8451 -50.505 1.74085 -53.8587 81.1267 18.8512 88.8162 -42.9744 52.8717 TIMING: 180400 CPU: 569.157, 0.00340873/step Wall: 569.157, 0.00340873/step, 0.302619 hours remaining, 234.464844 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: 180400 3963.5811 20641.7995 14784.0976 239.9819 -203065.2385 2873.8080 116.4315 0.0000 51631.3125 -108814.2265 296.7259 -160445.5390 -108458.3930 297.6174 51.5693 83.4345 764887.6544 63.7349 63.2811 PRESSURE: 180440 213.774 177.12 -68.256 128.468 64.3919 112.169 -66.6631 37.2458 167.357 GPRESSURE: 180440 177.413 78.8344 -35.3801 86.0841 171.814 77.076 -58.9317 111.684 164.989 PRESSAVG: 180440 -25.1922 44.3023 76.0861 8.2673 79.3281 59.6707 104.543 -7.09015 -94.835 GPRESSAVG: 180440 -21.7873 35.1373 72.5787 4.14933 80.3389 62.3756 98.8938 -9.8684 -98.6182 TIMING: 180440 CPU: 569.281, 0.00312078/step Wall: 569.281, 0.00312079/step, 0.277022 hours remaining, 234.464844 MB of memory in use. ENERGY: 180440 3903.1108 20543.4564 14772.5713 252.5588 -203241.9192 2994.0246 122.1611 0.0000 51781.1741 -108872.8622 297.5871 -160654.0363 -108507.4879 298.0014 148.5076 171.4054 764746.7321 -13.5664 -13.3555 PRESSURE: 180480 189.835 -153.805 375.239 -199.567 35.3354 46.9265 342.065 19.2043 305.073 GPRESSURE: 180480 340.118 -118.371 334.622 -77.1695 -88.9898 27.5386 180.52 54.1534 375.889 PRESSAVG: 180480 3.18252 -3.60424 75.2085 -51.7 -27.1436 38.9939 60.135 -3.63082 72.0883 GPRESSAVG: 180480 3.06399 0.206475 79.4471 -49.5743 -28.7529 26.7714 68.2774 8.90793 74.5893 TIMING: 180480 CPU: 569.405, 0.00310036/step Wall: 569.405, 0.00310036/step, 0.275174 hours remaining, 234.464844 MB of memory in use. ENERGY: 180480 3927.3245 20502.8368 14808.5380 227.5592 -203148.1483 2870.9379 127.3181 0.0000 51929.0994 -108754.5343 298.4372 -160683.6336 -108397.9308 297.7385 176.7479 209.0056 766108.6940 16.0424 16.3001 PRESSURE: 180520 10.7564 121.295 -177.481 88.8547 -322.005 57.4202 -172.028 91.9477 -65.5349 GPRESSURE: 180520 -5.71908 185.081 -153.077 90.2408 -198.771 41.7022 -96.5576 138.2 -89.8717 PRESSAVG: 180520 183.116 155.114 33.4078 113.44 -85.8771 -19.8492 9.78058 -22.0691 -7.38267 GPRESSAVG: 180520 181.879 166.623 25.4444 111.694 -84.493 -8.66706 22.3839 -32.332 -7.59732 TIMING: 180520 CPU: 569.531, 0.00312901/step Wall: 569.531, 0.00312902/step, 0.277683 hours remaining, 234.464844 MB of memory in use. ENERGY: 180520 3956.1186 20564.6535 14786.5349 261.1295 -203322.4285 3030.1316 114.2013 0.0000 51930.2987 -108679.3605 298.4441 -160609.6592 -108326.9201 298.2125 -125.5945 -98.1207 765132.0534 29.9522 29.9297 PRESSURE: 180560 -355.388 34.0905 -204.197 6.43382 58.5325 53.3974 -163.066 140.863 -12.7208 GPRESSURE: 180560 -257.012 -115.481 -127.556 -39.7373 39.0866 -21.002 -88.6283 32.7173 -19.0976 PRESSAVG: 180560 -51.6762 15.5109 -58.0042 -15.8298 61.2631 -11.8168 -26.4075 61.9035 80.7732 GPRESSAVG: 180560 -44.5427 1.34729 -55.7417 -11.8468 56.1308 -9.55497 -37.3482 61.7592 78.4467 TIMING: 180560 CPU: 569.655, 0.00311942/step Wall: 569.655, 0.00311942/step, 0.276796 hours remaining, 234.464844 MB of memory in use. ENERGY: 180560 3951.4191 20457.1124 14874.7370 259.2834 -202961.6917 2920.7393 117.3542 0.0000 51781.6184 -108599.4280 297.5897 -160381.0464 -108236.5148 298.0623 -103.1920 -79.0076 765671.5404 30.1200 30.0116 PRESSURE: 180600 77.4834 93.7475 75.4641 71.7852 -107.294 -107.88 158.472 -42.853 -301.828 GPRESSURE: 180600 29.9398 49.5572 122.614 94.6005 56.0214 -176.832 72.5482 -21.4215 -318.974 PRESSAVG: 180600 33.9166 -29.3896 -45.6249 -59.6605 -61.6397 1.07594 24.3572 71.9783 -37.3197 GPRESSAVG: 180600 30.7033 -25.0783 -46.1471 -64.1611 -55.9962 -0.681582 16.167 62.3922 -36.1234 TIMING: 180600 CPU: 569.78, 0.00311259/step Wall: 569.78, 0.00311259/step, 0.276156 hours remaining, 234.464844 MB of memory in use. ENERGY: 180600 4083.5680 20533.7053 14786.8428 250.1146 -203044.4462 2817.6151 122.2457 0.0000 51923.4860 -108526.8686 298.4050 -160450.3545 -108168.8320 298.2965 -110.5465 -77.6710 765421.9344 -21.6809 -20.4721 PRESSURE: 180640 84.9886 164.252 -13.5489 154.052 124.693 -72.3575 50.9342 -46.059 -343.349 GPRESSURE: 180640 108.949 91.5429 -29.5267 124.247 61.1091 -155.295 28.5545 54.5212 -218.413 PRESSAVG: 180640 -32.1086 -25.2322 -193.808 -36.8034 77.0284 -27.4291 -117.491 11.9079 -32.5213 GPRESSAVG: 180640 -37.5579 -28.9253 -186.652 -36.861 79.5443 -29.0436 -106.752 21.9885 -30.2952 TIMING: 180640 CPU: 569.903, 0.00308789/step Wall: 569.903, 0.00308788/step, 0.27393 hours remaining, 234.464844 MB of memory in use. ENERGY: 180640 3971.1194 20562.4090 14891.8510 253.5993 -203479.6779 3205.1923 120.4072 0.0000 51983.7117 -108491.3879 298.7511 -160475.0997 -108117.2865 298.9239 -44.5557 -16.1182 765445.1499 4.1328 3.8971 PRESSURE: 180680 -5.63552 23.0875 14.6405 27.5263 169.481 -1.5923 42.279 -28.3699 194.305 GPRESSURE: 180680 15.0392 59.9006 93.8375 -120.37 296.444 -10.3831 123.242 6.18436 132.89 PRESSAVG: 180680 47.8622 44.0638 3.99869 41.5549 63.6958 -31.1174 46.6023 -30.2892 107.611 GPRESSAVG: 180680 54.3271 52.3665 10.7295 38.1446 56.4229 -33.0152 38.2848 -32.0379 110.115 TIMING: 180680 CPU: 570.028, 0.00311612/step Wall: 570.028, 0.00311612/step, 0.276399 hours remaining, 234.464844 MB of memory in use. ENERGY: 180680 3926.2032 20515.4435 14855.2776 253.4271 -203179.4088 3087.9640 120.3991 0.0000 51922.3062 -108498.3881 298.3982 -160420.6943 -108134.0879 298.6043 119.3836 148.1243 765624.0568 73.0563 73.6218 PRESSURE: 180720 25.2898 91.4746 99.5695 71.6914 -37.771 -11.2314 129.97 -80.1247 -198.965 GPRESSURE: 180720 65.6693 100.836 72.6194 19.9828 -29.4277 42.2812 134.692 -116.062 -192.068 PRESSAVG: 180720 -8.92752 -35.6449 -9.35656 -45.6598 -46.939 -31.6958 23.5371 -88.323 39.5948 GPRESSAVG: 180720 -10.7926 -32.6154 -19.4645 -45.773 -44.2441 -22.4505 27.0288 -87.8699 38.4208 TIMING: 180720 CPU: 570.153, 0.00312306/step Wall: 570.153, 0.00312306/step, 0.27698 hours remaining, 234.464844 MB of memory in use. ENERGY: 180720 3932.5471 20561.1727 14801.2365 251.6822 -203213.1830 2988.1057 111.7008 0.0000 52069.0076 -108497.7304 299.2413 -160566.7380 -108125.9295 298.1955 -70.4819 -51.9422 765048.5423 -5.4239 -5.5386 PRESSURE: 180760 -230.036 -7.57283 107.703 -27.8374 -115.645 26.2484 153.294 -32.4465 -80.9225 GPRESSURE: 180760 -198.395 -24.6244 220.152 2.38166 -33.983 -17.7824 142.737 -86.0093 -103.364 PRESSAVG: 180760 -146.048 52.8381 33.6431 36.5001 154.816 -28.8995 72.647 -108.747 53.0336 GPRESSAVG: 180760 -147.217 40.7824 37.7989 30.4432 157.81 -36.0353 70.8911 -106.461 52.2281 TIMING: 180760 CPU: 570.277, 0.00309618/step Wall: 570.277, 0.00309618/step, 0.274562 hours remaining, 234.464844 MB of memory in use. ENERGY: 180760 4027.5073 20549.7274 14851.2762 237.6875 -203237.7540 2928.4815 118.1207 0.0000 52004.1768 -108520.7765 298.8687 -160524.9533 -108153.4458 299.3059 -142.2011 -111.9139 765989.7150 20.6006 20.9403 PRESSURE: 180800 226.367 66.2242 -148.994 34.7564 -205.518 96.3443 -165.421 110.913 -221.874 GPRESSURE: 180800 252.19 197.282 -178.683 89.203 -163.783 137.521 -231.778 140.526 -224.159 PRESSAVG: 180800 53.985 47.7052 -13.0569 20.9258 -32.407 137.593 9.31492 125.365 -108.476 GPRESSAVG: 180800 53.1378 57.4451 -17.7355 23.8257 -33.8 136.597 19.8537 124 -104.879 TIMING: 180800 CPU: 570.401, 0.00309683/step Wall: 570.401, 0.00309683/step, 0.274586 hours remaining, 234.464844 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: 180800 3967.4631 20621.3028 14859.2470 248.7592 -203473.6044 3199.8400 118.1577 0.0000 52030.4222 -108428.4123 299.0196 -160458.8345 -108063.4538 298.9254 -67.0085 -45.2506 765759.7673 -28.9661 -28.5137 PRESSURE: 180840 427.961 36.4154 115.717 33.8296 -152.788 232.198 29.9262 268.801 211.365 GPRESSURE: 180840 499.48 -23.0176 110.362 -62.5105 -59.5176 172.669 -28.2907 261.387 136.911 PRESSAVG: 180840 89.2007 -37.9847 -32.1938 -61.6729 -57.8746 100.302 -89.9025 121.845 -10.5677 GPRESSAVG: 180840 88.8081 -38.0971 -33.502 -61.664 -57.2308 105.777 -101.981 119.709 -12.2328 TIMING: 180840 CPU: 570.525, 0.00310175/step Wall: 570.525, 0.00310174/step, 0.274987 hours remaining, 234.464844 MB of memory in use. ENERGY: 180840 4019.6914 20481.8197 14839.9797 269.7951 -203465.6113 3253.7947 119.2116 0.0000 51994.4772 -108486.8419 298.8130 -160481.3191 -108128.5452 299.2392 162.1792 192.2912 764136.2077 6.9195 6.4482 PRESSURE: 180880 128.201 -84.1195 1.90353 -89.9052 -50.4914 128.675 -29.5681 153.949 -3.19284 GPRESSURE: 180880 188.391 -147.54 -48.8682 -99.9601 -47.0425 167.733 -125.715 48.6393 3.08464 PRESSAVG: 180880 59.3154 -59.36 63.6349 -58.3452 -80.4445 79.3629 4.68239 113.192 52.5745 GPRESSAVG: 180880 67.2606 -60.5317 68.2515 -55.4115 -83.1264 80.159 0.446496 119.948 47.9046 TIMING: 180880 CPU: 570.649, 0.00309755/step Wall: 570.649, 0.00309755/step, 0.274581 hours remaining, 234.464844 MB of memory in use. ENERGY: 180880 3948.1112 20607.4623 14827.4268 227.4874 -203120.7937 3003.8460 128.7780 0.0000 51972.3278 -108405.3541 298.6857 -160377.6819 -108043.6993 299.2503 24.8389 48.1444 765646.4217 10.4818 10.6796 PRESSURE: 180920 -4.70049 31.1803 -140.256 -14.6272 -23.9297 -4.9978 -115.654 54.9382 -100.572 GPRESSURE: 180920 8.65184 73.0356 -41.2413 -90.885 51.8347 -33.2597 -42.4129 20.7975 -126.038 PRESSAVG: 180920 41.1503 -60.7381 11.2105 -90.7763 -26.6893 -12.1957 5.19982 32.0415 -12.8493 GPRESSAVG: 180920 37.754 -61.603 21.3611 -82.3905 -29.2698 -17.7864 8.55163 27.3656 -8.64277 TIMING: 180920 CPU: 570.772, 0.00308675/step Wall: 570.772, 0.00308675/step, 0.273589 hours remaining, 234.464844 MB of memory in use. ENERGY: 180920 3983.9587 20551.1970 14823.4210 221.0944 -203191.5546 3106.2903 124.5933 0.0000 51953.6311 -108427.3688 298.5782 -160380.9999 -108063.0318 298.1854 -43.0675 -21.8504 765965.9210 0.5372 -0.0528 PRESSURE: 180960 219.917 -232.99 -63.1002 -280.083 -194.257 -102.768 8.5919 -85.6151 -429.85 GPRESSURE: 180960 181.667 -213.657 -57.6338 -356.97 -189.367 -90.6699 78.7441 -34.8898 -314.88 PRESSAVG: 180960 106.25 -138.611 23.9292 -189.288 -1.49266 -49.0072 74.8641 -8.07553 29.4769 GPRESSAVG: 180960 101.852 -130.481 13.3308 -201.317 4.21096 -48.7174 77.9014 0.203448 27.9918 TIMING: 180960 CPU: 570.896, 0.00308703/step Wall: 570.896, 0.00308703/step, 0.27358 hours remaining, 234.464844 MB of memory in use. ENERGY: 180960 4010.3704 20464.9757 14840.2732 248.8038 -203163.4811 2997.7249 126.4207 0.0000 51942.5549 -108532.3574 298.5146 -160474.9123 -108151.4846 298.6691 -134.7300 -107.5265 765414.5328 44.7448 44.6849 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 181000 -50.5829 70.428 20.2894 41.3975 -381.65 -25.9805 65.5264 -99.5035 189.378 GPRESSURE: 181000 22.5998 -1.68347 -46.4069 48.0575 -348.786 -62.1105 -58.3295 -108.689 168.773 PRESSAVG: 181000 -35.6483 -23.8425 -28.7937 -58.9207 10.6225 28.0264 36.9179 -8.63322 79.4359 GPRESSAVG: 181000 -37.1959 -23.0735 -20.9865 -45.2272 10.6666 22.6703 34.7842 -7.19521 80.8145 TIMING: 181000 CPU: 571.085, 0.0047385/step Wall: 571.085, 0.0047385/step, 0.419884 hours remaining, 234.464844 MB of memory in use. ENERGY: 181000 4007.4509 20556.0226 14854.9187 254.4207 -203176.8615 3120.0932 119.8853 0.0000 51747.7303 -108516.3397 297.3949 -160264.0700 -108155.6075 297.9950 -80.9514 -52.4711 766529.7674 18.1367 18.0951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 PRESSURE: 181040 -40.1935 -107.473 0.691956 -83.3081 217.831 36.1575 7.29029 -76.1832 -84.0297 GPRESSURE: 181040 34.8574 -38.7362 94.0772 -56.5454 256.11 -13.7594 40.572 -98.985 -122.443 PRESSAVG: 181040 -2.06415 -58.0242 46.189 -60.9313 -9.01519 80.359 74.7805 -29.2448 -19.1223 GPRESSAVG: 181040 3.11965 -79.3693 43.9521 -67.9234 -15.5929 85.0781 73.7256 -29.0048 -19.1863 TIMING: 181040 CPU: 571.239, 0.0038492/step Wall: 571.239, 0.0038492/step, 0.341039 hours remaining, 234.464844 MB of memory in use. ENERGY: 181040 3990.9456 20634.1796 14771.4442 251.0828 -203106.8484 3080.9870 109.3502 0.0000 51888.6036 -108380.2556 298.2045 -160268.8591 -108022.1431 298.1711 31.2025 56.1746 765725.3476 -10.0672 -10.5532 PRESSURE: 181080 -108.738 233.584 -224.288 260.312 -635.091 6.88875 -219.678 -30.5365 -221.472 GPRESSURE: 181080 -63.9769 251.807 -204.281 289.123 -552.857 47.6032 -79.5606 -62.2302 -259.944 PRESSAVG: 181080 11.7718 18.0673 -31.0445 56.6254 -49.6649 -5.14322 -35.5437 -79.4506 -13.775 GPRESSAVG: 181080 9.74366 28.5861 -35.3526 68.6917 -45.9549 0.936844 -33.16 -87.3813 -15.0556 TIMING: 181080 CPU: 571.363, 0.00309212/step Wall: 571.363, 0.00309212/step, 0.273927 hours remaining, 234.464844 MB of memory in use. ENERGY: 181080 4044.3494 20605.7812 14794.7249 256.0563 -203147.0652 2845.5188 114.5410 0.0000 52270.2919 -108215.8018 300.3981 -160486.0937 -107865.9129 299.1367 -321.7671 -292.2594 767086.7098 -17.2227 -17.0889 PRESSURE: 181120 108.951 186.598 163.378 150.563 -287.253 58.1422 197.416 75.2649 42.302 GPRESSURE: 181120 122.239 154.849 152.064 79.2744 -297.301 67.3553 212.488 -49.9465 103.262 PRESSAVG: 181120 100.901 77.9285 -29.7843 67.549 -27.9768 9.73167 -1.84038 1.47781 36.9385 GPRESSAVG: 181120 98.6109 76.1658 -30.3473 56.0612 -27.8715 10.6347 0.189478 7.59103 40.2283 TIMING: 181120 CPU: 571.487, 0.00310481/step Wall: 571.487, 0.00310481/step, 0.275017 hours remaining, 234.464844 MB of memory in use. ENERGY: 181120 3967.6233 20794.0578 14782.7631 258.8086 -202881.3243 2672.0231 117.3363 0.0000 52130.6836 -108158.0285 299.5958 -160288.7121 -107792.8450 300.4829 -45.3333 -23.9334 767010.9658 36.6210 36.9893 PRESSURE: 181160 33.712 26.0452 -252.995 -25.8658 43.189 146.785 -250.27 198.69 51.5128 GPRESSURE: 181160 54.953 95.2705 -263.248 28.8726 141.679 189.388 -217.241 21.2675 4.61405 PRESSAVG: 181160 -14.8168 120.29 -76.9024 74.3441 -20.1739 68.056 -60.4639 101.26 -6.81706 GPRESSAVG: 181160 -8.74669 123.421 -77.3283 78.7569 -21.5605 76.1421 -55.5015 83.8575 -13.4611 TIMING: 181160 CPU: 571.61, 0.00308203/step Wall: 571.61, 0.00308203/step, 0.272965 hours remaining, 234.464844 MB of memory in use. ENERGY: 181160 3997.6063 20546.6344 14755.3972 235.4179 -203343.2085 3122.1830 121.5767 0.0000 52270.1405 -108294.2526 300.3972 -160564.3931 -107917.2978 299.6075 42.8046 67.0820 765895.5810 -13.9359 -14.5895 PRESSURE: 181200 197.378 66.391 365.003 14.9466 -148.501 -161.863 333.279 -94.1464 -42.306 GPRESSURE: 181200 149.377 17.3249 289.241 -51.0154 -79.2667 -70.6783 335.194 -39.6354 28.0313 PRESSAVG: 181200 63.4973 4.39078 9.44074 -43.0897 -67.6223 -53.7921 -6.6021 18.8011 11.2333 GPRESSAVG: 181200 60.9867 -2.52351 13.8009 -43.6753 -66.8135 -55.3023 -15.4273 30.1872 14.1319 TIMING: 181200 CPU: 571.734, 0.00309893/step Wall: 571.734, 0.00309893/step, 0.274428 hours remaining, 234.464844 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: 181200 3993.7167 20557.9728 14781.3624 265.5890 -203199.3848 3270.8982 128.2670 0.0000 51901.0720 -108300.5070 298.2762 -160201.5789 -107936.3994 298.7167 2.1901 32.7137 766119.8115 2.3694 2.7683 PRESSURE: 181240 -307.699 134.965 -115.083 81.0364 3.2896 -107.797 -142.12 -96.2438 -69.3358 GPRESSURE: 181240 -318.364 145.712 -146.176 27.4849 45.1344 -155.622 -54.7018 -134.368 -29.0557 PRESSAVG: 181240 23.7664 122.372 -4.74185 66.1206 -26.3864 -20.7902 -28.8323 11.1466 37.5018 GPRESSAVG: 181240 23.1425 120.193 -16.5667 62.4689 -27.2388 -28.3021 -18.6713 18.1365 37.6005 TIMING: 181240 CPU: 571.857, 0.00307054/step Wall: 571.857, 0.00307054/step, 0.271879 hours remaining, 234.464844 MB of memory in use. ENERGY: 181240 4029.0318 20501.5044 14767.4113 245.7146 -203492.7147 3354.1532 128.7616 0.0000 52175.8057 -108290.3321 299.8551 -160466.1378 -107926.4987 299.2260 -124.5818 -100.7617 765604.9564 11.6272 11.1680 PRESSURE: 181280 239.85 -167.136 148.649 -174.27 142.008 40.4509 103.714 52.9333 88.9336 GPRESSURE: 181280 270.057 -177.667 137.269 -113.482 141.407 93.9675 32.468 133.191 136.454 PRESSAVG: 181280 -27.3592 -78.2583 1.04964 -115.434 56.3717 -3.44361 -40.2516 4.58457 -8.85377 GPRESSAVG: 181280 -27.0985 -71.4675 6.7456 -112.828 58.7426 -12.2186 -47.7092 6.89162 -12.4052 TIMING: 181280 CPU: 571.981, 0.00310573/step Wall: 571.981, 0.00310573/step, 0.274961 hours remaining, 234.464844 MB of memory in use. ENERGY: 181280 3941.1045 20585.5958 14773.2531 248.0669 -203172.8782 3171.7647 124.1050 0.0000 52101.7508 -108227.2374 299.4295 -160328.9883 -107865.7570 299.2601 156.9305 182.6391 765456.7311 6.7196 6.4130 PRESSURE: 181320 -201.303 -78.1023 33.7395 -91.7619 132.894 -175.77 -55.5028 -172.286 -105.088 GPRESSURE: 181320 -133.562 -125.932 140.339 -146.767 125.225 -172.331 -103.705 -273.622 -79.6537 PRESSAVG: 181320 -24.8352 -33.3769 74.2268 -32.0073 91.5773 -32.4665 2.51381 -20.5264 0.571507 GPRESSAVG: 181320 -24.3032 -34.2394 73.2726 -39.1676 86.1836 -31.5317 5.6377 -24.6876 5.25738 TIMING: 181320 CPU: 572.105, 0.0030871/step Wall: 572.105, 0.0030871/step, 0.273277 hours remaining, 234.464844 MB of memory in use. ENERGY: 181320 3998.0200 20632.8397 14869.1162 249.8628 -203060.7040 3040.8093 121.2561 0.0000 51924.9073 -108223.8926 298.4132 -160148.7999 -107862.9996 298.7900 -57.8322 -29.3301 766565.6994 22.4379 22.3793 PRESSURE: 181360 -254.576 29.1841 361.597 0.117224 135.652 47.1551 254.646 82.6035 37.7662 GPRESSURE: 181360 -133.343 64.2528 240.029 -98.7653 63.9047 -12.876 128.5 39.0975 59.0089 PRESSAVG: 181360 -157.044 0.363767 68.6703 -19.8058 123.169 2.15795 -26.5044 9.37319 12.7701 GPRESSAVG: 181360 -159.041 -0.432766 71.6476 -11.322 126.505 14.5493 -29.8187 2.80958 11.0064 TIMING: 181360 CPU: 572.229, 0.00310997/step Wall: 572.229, 0.00310997/step, 0.275267 hours remaining, 234.464844 MB of memory in use. ENERGY: 181360 4004.9649 20586.3586 14830.9435 267.5139 -203209.0610 3159.9315 117.9778 0.0000 52023.3103 -108218.0606 298.9787 -160241.3709 -107851.1332 298.8849 -27.0527 -3.4766 765952.9327 -7.0349 -7.1765 PRESSURE: 181400 -78.7189 274.374 33.3933 241.643 -416.881 -206.84 -100.145 -155.983 -214.981 GPRESSURE: 181400 -90.8755 248.73 54.201 189.418 -325.663 -253.482 32.0509 -107.069 -210.422 PRESSAVG: 181400 -23.2778 84.6504 84.9948 51.2984 113.93 -111.185 -35.5919 -58.2761 -23.0201 GPRESSAVG: 181400 -25.4856 86.7553 88.9155 50.6522 122.26 -116.472 -36.4875 -47.9318 -28.2499 TIMING: 181400 CPU: 572.353, 0.00309211/step Wall: 572.353, 0.00309211/step, 0.273652 hours remaining, 234.464844 MB of memory in use. ENERGY: 181400 4003.6994 20625.6694 14822.8751 241.3509 -202905.9105 2812.8500 128.9976 0.0000 52012.3779 -108258.0903 298.9159 -160270.4681 -107901.1128 299.4668 -236.8604 -208.9867 766623.3680 22.5440 22.8415 PRESSURE: 181440 -63.6204 -143.922 30.9389 -195.047 -53.0044 308.773 -22.7792 337.348 -214.799 GPRESSURE: 181440 -58.545 -90.2507 -141.006 -72.129 -7.16634 391.769 -51.4271 205.255 -217.035 PRESSAVG: 181440 -85.8467 -11.6342 149.606 -48.4393 111.142 19.9588 58.866 59.2007 -120.082 GPRESSAVG: 181440 -80.6704 -10.2214 143.516 -44.8551 101.66 24.144 66.0784 41.4673 -119.119 TIMING: 181440 CPU: 572.478, 0.00311849/step Wall: 572.478, 0.00311849/step, 0.275951 hours remaining, 234.464844 MB of memory in use. ENERGY: 181440 4062.7497 20601.2802 14840.8149 246.0701 -203055.8831 2800.8189 115.6150 0.0000 52234.6587 -108153.8755 300.1933 -160388.5342 -107797.1798 299.5642 -110.4747 -94.2488 766437.8882 -31.5958 -32.7100 PRESSURE: 181480 -28.0924 111.715 244.058 46.0287 -69.6145 65.4715 192.433 41.4887 286.984 GPRESSURE: 181480 19.2405 96.3068 286.235 36.0349 -69.8804 55.1972 168.178 -57.9746 325.121 PRESSAVG: 181480 -174.168 82.0401 28.8021 26.7099 1.99365 44.8599 -24.9969 46.8556 48.1756 GPRESSAVG: 181480 -176.991 83.9512 36.1516 16.934 1.17852 43.5753 -26.4601 60.1682 53.0769 TIMING: 181480 CPU: 572.602, 0.00310986/step Wall: 572.602, 0.00310986/step, 0.275153 hours remaining, 234.464844 MB of memory in use. ENERGY: 181480 3974.3127 20600.0745 14826.5258 261.7421 -203208.2229 3171.3715 119.3652 0.0000 52081.4416 -108173.3895 299.3128 -160254.8311 -107815.3564 299.3177 63.0924 91.4937 766167.6442 -41.3328 -40.9120 PRESSURE: 181520 -78.9367 68.5967 -23.8237 4.81255 -30.3236 -71.1797 -111.544 -127.537 105.456 GPRESSURE: 181520 -110.409 41.0578 -16.3801 -76.7674 75.7884 50.3799 16.7629 -101.904 100.763 PRESSAVG: 181520 38.3386 86.474 56.5169 15.216 -15.0329 40.3291 -6.31887 -3.93177 -35.5116 GPRESSAVG: 181520 38.6715 76.9153 58.2156 24.6693 -7.24934 31.493 -17.3597 -8.41484 -42.4292 TIMING: 181520 CPU: 572.726, 0.0030946/step Wall: 572.726, 0.0030946/step, 0.273769 hours remaining, 234.464844 MB of memory in use. ENERGY: 181520 4038.9119 20647.0296 14815.2758 270.2263 -203086.4899 2976.3605 115.0371 0.0000 52084.5259 -108139.1228 299.3305 -160223.6487 -107770.0213 299.7033 -1.2681 22.0473 766052.9851 -4.0686 -3.6690 PRESSURE: 181560 -319.376 -173.748 -34.4428 -226.339 -102.884 163.272 -188.576 47.3443 53.9645 GPRESSURE: 181560 -197.245 -136.43 65.8348 -171.833 -175.681 53.1335 -107.487 67.9497 95.5634 PRESSAVG: 181560 -15.5512 106.662 52.4296 46.9628 -38.7918 76.8297 -85.1223 -6.32291 -21.0076 GPRESSAVG: 181560 -22.4384 106.988 52.8265 48.4215 -39.0429 85.3901 -84.9948 -1.40063 -14.4142 TIMING: 181560 CPU: 572.85, 0.00310566/step Wall: 572.85, 0.00310566/step, 0.274713 hours remaining, 234.464844 MB of memory in use. ENERGY: 181560 4014.3629 20526.0506 14765.6845 239.3119 -203101.9456 2882.1165 113.2063 0.0000 52444.6475 -108116.5652 301.4001 -160561.2127 -107744.3975 299.9642 -122.7652 -92.4542 767067.4257 -25.1169 -25.2985 PRESSURE: 181600 56.1468 192.553 7.56538 161.97 -28.7829 245.113 -61.5879 57.7812 -235.955 GPRESSURE: 181600 16.9673 117.782 -36.6215 149.894 96.6072 237.846 -119.057 -0.386452 -253.17 PRESSAVG: 181600 -92.9958 3.03207 66.8374 -39.1895 -1.84981 95.4732 -38.0921 -53.5109 3.88192 GPRESSAVG: 181600 -83.8709 4.2079 60.9 -49.9675 -10.9859 90.6759 -26.7729 -51.4992 2.70425 TIMING: 181600 CPU: 572.974, 0.00309067/step Wall: 572.974, 0.00309067/step, 0.273353 hours remaining, 234.464844 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: 181600 3979.7934 20564.6731 14783.3377 237.4705 -203147.6952 3116.8877 122.8332 0.0000 52153.0854 -108189.6143 299.7245 -160342.6997 -107814.3275 299.3178 -69.5302 -46.5317 767434.2466 -30.3212 -30.7175 PRESSURE: 181640 -160.15 20.8386 86.8024 6.78204 4.1693 -203.288 88.2598 -362.434 -38.2879 GPRESSURE: 181640 -103.707 121.258 82.239 118.875 93.9351 -284.285 99.7393 -340.731 -91.0267 PRESSAVG: 181640 -49.8661 99.0381 102.998 75.3762 65.1095 204.851 63.481 14.8377 -69.9106 GPRESSAVG: 181640 -58.0938 104.145 102.085 78.8258 71.7861 205.088 53.559 9.32566 -71.2017 TIMING: 181640 CPU: 573.096, 0.00306334/step Wall: 573.096, 0.00306334/step, 0.270902 hours remaining, 234.464844 MB of memory in use. ENERGY: 181640 3978.4153 20596.3648 14779.1008 240.7344 -203138.8758 3210.2890 127.7413 0.0000 52062.0823 -108144.1478 299.2015 -160206.2301 -107781.2013 299.4267 -64.7560 -33.5997 766677.1446 -18.2224 -19.1698 PRESSURE: 181680 237.552 50.6364 192.376 33.4419 163.435 -44.0276 226.302 -112.867 203.836 GPRESSURE: 181680 236.178 158.652 180.069 -23.3102 190.295 -105.194 126.3 -80.3528 250.874 PRESSAVG: 181680 -80.1712 68.9642 26.2082 46.1335 30.2815 41.7735 55.1696 -74.3771 55.2014 GPRESSAVG: 181680 -77.7789 67.3807 27.8233 49.8941 29.3861 30.8712 55.1402 -67.3349 54.1073 TIMING: 181680 CPU: 573.219, 0.00307964/step Wall: 573.219, 0.00307964/step, 0.272308 hours remaining, 234.464844 MB of memory in use. ENERGY: 181680 3923.3191 20537.0990 14763.5176 246.5252 -203131.2650 3209.3247 113.3156 0.0000 52150.9715 -108187.1923 299.7124 -160338.1638 -107813.5353 299.5866 201.6078 225.7822 766473.1330 1.7705 1.9049 PRESSURE: 181720 -124.455 -122.274 41.4917 -84.7435 53.4696 -210.212 33.9041 -122.571 108.603 GPRESSURE: 181720 -77.8749 -92.964 46.116 -179.167 75.3744 -186.156 53.745 -127.405 139.888 PRESSAVG: 181720 57.6615 43.2229 -79.8855 57.589 -51.4271 -49.9311 -61.5014 -40.9197 -9.8202 GPRESSAVG: 181720 58.7072 42.8063 -82.9055 48.861 -52.3238 -38.0979 -59.5179 -46.3249 -11.0685 TIMING: 181720 CPU: 573.343, 0.00310274/step Wall: 573.343, 0.00310274/step, 0.274317 hours remaining, 234.464844 MB of memory in use. ENERGY: 181720 3979.1290 20325.4993 14826.5882 250.0718 -203094.9644 3152.8780 104.8877 0.0000 52213.9692 -108241.9412 300.0744 -160455.9104 -107867.8376 299.8561 12.5394 45.7959 766024.7201 -1.1952 -1.5617 PRESSURE: 181760 -83.7612 213.02 -68.6351 281.117 -164.168 -114.168 -107.4 101.406 -60.087 GPRESSURE: 181760 16.7198 138.43 -100.967 300.73 -201.527 -135.562 -54.4736 14.1301 -52.5939 PRESSAVG: 181760 -12.6989 -82.0623 63.235 -20.1904 -47.3437 -161.669 37.2107 -1.51258 64.9538 GPRESSAVG: 181760 -8.5606 -85.7741 66.6915 -7.65991 -53.4104 -157.59 39.094 -0.699517 67.8966 TIMING: 181760 CPU: 573.468, 0.00310131/step Wall: 573.468, 0.00310131/step, 0.274155 hours remaining, 234.464844 MB of memory in use. ENERGY: 181760 4027.8504 20421.8261 14834.5858 251.4066 -202953.0221 2989.9930 107.0868 0.0000 52066.1396 -108254.1338 299.2248 -160320.2733 -107890.6126 299.6100 -102.6721 -79.1337 767291.0729 1.6371 1.9752 PRESSURE: 181800 -75.6538 41.7396 -176.971 101.903 -400.496 -170.865 -225.836 27.2942 -109.438 GPRESSURE: 181800 -167.045 123.855 -182.622 92.7686 -299.321 -166.9 -243.571 -105.929 -56.4373 PRESSAVG: 181800 66.7099 -43.2811 -0.355163 24.0364 -171.405 -183.732 -59.0033 38.0622 41.5545 GPRESSAVG: 181800 57.8699 -43.8327 -4.21442 19.2689 -161.329 -184.81 -64.0906 31.0102 39.2059 TIMING: 181800 CPU: 573.591, 0.00309015/step Wall: 573.591, 0.00309015/step, 0.273135 hours remaining, 234.464844 MB of memory in use. ENERGY: 181800 4017.3671 20607.7119 14791.4145 240.2965 -202889.0305 2981.2336 107.8768 0.0000 51953.4315 -108189.6985 298.5771 -160143.1301 -107823.6662 298.9622 -195.1961 -174.2676 767662.3775 -21.0469 -21.4178 PRESSURE: 181840 -407.007 -2.4461 -205.796 -34.745 24.3895 -76.6049 -177.782 41.7191 -262.621 GPRESSURE: 181840 -393.861 45.503 -208.087 -94.3064 90.0828 -40.974 -57.4414 -105.111 -257.487 PRESSAVG: 181840 56.1885 -30.0331 16.8302 -17.6376 -29.4414 -21.9197 11.5823 127.928 -22.0498 GPRESSAVG: 181840 56.6969 -26.812 10.4692 -18.2177 -36.1777 -19.4896 30.7284 128.542 -16.0935 TIMING: 181840 CPU: 573.715, 0.00310045/step Wall: 573.715, 0.00310045/step, 0.274011 hours remaining, 234.464844 MB of memory in use. ENERGY: 181840 4054.5869 20580.2633 14826.6689 247.4922 -202968.2241 2992.7758 113.7128 0.0000 51851.3919 -108301.3322 297.9907 -160152.7242 -107931.2038 298.9630 -215.0794 -187.0885 767031.9002 1.5658 1.4752 PRESSURE: 181880 -267.643 60.0036 48.9212 23.9178 -612.456 -191.068 60.8013 -175.678 -237.155 GPRESSURE: 181880 -234.004 -35.7867 113.755 18.1235 -537.789 -177.108 94.6531 -105.809 -251.34 PRESSAVG: 181880 16.2856 10.8068 -1.86274 -31.6219 -33.8208 -102.202 24.5441 -38.2297 -12.0965 GPRESSAVG: 181880 20.2573 11.3189 -2.6182 -40.7231 -32.4069 -107.446 10.61 -32.5885 -16.3456 TIMING: 181880 CPU: 573.839, 0.00309766/step Wall: 573.839, 0.00309766/step, 0.27373 hours remaining, 234.464844 MB of memory in use. ENERGY: 181880 4112.6902 20424.3074 14875.7192 245.5022 -203100.8730 3147.6433 110.4921 0.0000 51843.0755 -108341.4430 297.9429 -160184.5185 -107977.3631 298.5307 -372.4182 -341.0443 766735.0157 -9.8772 -9.4984 PRESSURE: 181920 64.5152 131.206 -170.002 105.92 100.473 65.6371 -124.077 34.6119 66.3172 GPRESSURE: 181920 76.9261 214.299 -37.8555 59.7794 136.531 58.9945 -168.572 6.05687 110.244 PRESSAVG: 181920 2.25284 47.6718 -63.4856 14.994 -64.8933 35.8439 -55.5644 22.499 0.296335 GPRESSAVG: 181920 -1.19935 49.7664 -54.1915 30.486 -68.9227 29.5908 -50.7967 20.8804 6.60529 TIMING: 181920 CPU: 573.963, 0.00309304/step Wall: 573.963, 0.00309303/step, 0.273287 hours remaining, 234.464844 MB of memory in use. ENERGY: 181920 4037.1511 20507.8774 14783.6909 257.9629 -203202.7244 3229.2340 119.5616 0.0000 51997.7945 -108269.4520 298.8320 -160267.2464 -107897.9126 298.5742 77.1017 107.9002 765212.7900 -20.7814 -21.1723 PRESSURE: 181960 -345.225 -144.839 201.981 -74.0971 143.051 -24.0243 306.855 -95.438 255.651 GPRESSURE: 181960 -271.585 -89.2781 269.301 -85.3002 125.912 -44.5004 183.615 -133.777 287.015 PRESSAVG: 181960 24.4713 84.1092 -8.62985 105.774 -26.758 -20.6477 68.439 -61.5751 63.6515 GPRESSAVG: 181960 25.6921 85.9731 -9.56174 90.3111 -19.4717 -10.0892 53.4097 -64.6809 54.2471 TIMING: 181960 CPU: 574.087, 0.00310407/step Wall: 574.087, 0.00310407/step, 0.274227 hours remaining, 234.464844 MB of memory in use. ENERGY: 181960 3970.8243 20542.7786 14774.0077 251.7998 -203078.5446 3190.9029 120.2043 0.0000 51935.1735 -108292.8535 298.4722 -160228.0270 -107925.7380 299.1134 17.8260 47.1139 765126.4235 20.4550 20.1558 PRESSURE: 182000 -187.843 -29.4432 -94.5625 81.4754 -165.488 -82.7723 33.7293 -190.37 -223.672 GPRESSURE: 182000 -87.3545 -109.479 -63.0859 60.9681 -149.071 -208.027 108.687 -156.287 -253.081 PRESSAVG: 182000 8.57691 -199.25 -46.4572 -105.658 63.2018 41.7856 81.6045 -60.1951 -82.4687 GPRESSAVG: 182000 11.3458 -213.129 -47.2926 -88.6326 56.3688 42.9964 102.294 -57.3124 -79.4535 TIMING: 182000 CPU: 574.213, 0.00316246/step Wall: 574.213, 0.00316246/step, 0.279351 hours remaining, 234.464844 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: 182000 4020.0627 20495.0495 14834.6583 251.0837 -203211.0694 3050.9625 117.2757 0.0000 52176.1267 -108265.8502 299.8569 -160441.9769 -107906.5576 299.4196 -192.3345 -163.1689 765032.5041 -3.5633 -3.9130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 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: 182040 34.2624 -27.5649 5.91958 88.5676 -332.834 107.061 101.127 76.2967 -267.005 GPRESSURE: 182040 49.7527 -33.9068 -0.570633 174.442 -257.934 67.4706 84.9596 18.2293 -292.775 PRESSAVG: 182040 -4.56785 -95.7955 -121.748 20.2629 -91.2836 -6.57606 -19.9903 -61.9348 -22.493 GPRESSAVG: 182040 -6.78298 -91.9881 -124.699 11.3729 -86.4449 -12.5922 -27.6555 -58.0622 -24.7931 TIMING: 182040 CPU: 574.454, 0.00600359/step Wall: 574.454, 0.00600359/step, 0.530251 hours remaining, 234.464844 MB of memory in use. ENERGY: 182040 3933.6864 20502.9579 14794.5664 244.7776 -203025.0623 2885.4671 115.3846 0.0000 52149.6075 -108398.6149 299.7045 -160548.2224 -108024.9210 298.7238 -188.5257 -166.9855 766286.3557 -39.4481 -39.3403 PRESSURE: 182080 116.431 76.8343 -141.292 160.347 -157.865 -59.4505 -16.9428 -93.1943 33.9771 GPRESSURE: 182080 156.72 192.479 -68.1844 121.12 -90.5953 -17.4145 -145.817 19.6323 26.1922 PRESSAVG: 182080 36.0113 -38.2345 -50.967 61.3794 -97.5343 -32.3406 55.0517 -60.1134 -52.6309 GPRESSAVG: 182080 39.0651 -29.6789 -46.2195 64.5794 -100.995 -30.142 50.5061 -51.9993 -51.524 TIMING: 182080 CPU: 574.578, 0.00310349/step Wall: 574.578, 0.00310349/step, 0.274072 hours remaining, 234.464844 MB of memory in use. ENERGY: 182080 4023.4567 20541.9448 14819.2781 245.9893 -203278.7241 3243.4235 115.8149 0.0000 51988.5986 -108300.2182 298.7792 -160288.8168 -107939.0824 298.5845 -2.4856 30.7724 764290.0369 -38.0513 -37.8181 PRESSURE: 182120 152.459 -32.3789 -106.937 -63.6576 -55.0918 129.15 6.57289 59.958 137.263 GPRESSURE: 182120 117.166 -43.7202 -159.985 -6.29289 -25.404 150.546 3.95588 -4.03406 225.334 PRESSAVG: 182120 90.8067 21.3647 -157.486 47.3005 -92.4892 87.1103 -29.7194 31.4616 3.85808 GPRESSAVG: 182120 82.7158 35.4272 -161.352 37.0196 -86.1072 88.786 -26.6514 22.2574 6.52904 TIMING: 182120 CPU: 574.702, 0.00309916/step Wall: 574.702, 0.00309916/step, 0.273656 hours remaining, 234.464844 MB of memory in use. ENERGY: 182120 3950.4578 20556.1604 14863.1803 233.7708 -203195.3337 3218.6079 111.4850 0.0000 51966.2776 -108295.3939 298.6509 -160261.6715 -107929.7651 298.8524 78.2100 105.6987 765182.0598 0.7252 1.0459 PRESSURE: 182160 -104.605 69.7922 -197.578 -0.125082 -2.26939 204.945 -156.873 170.079 -21.7101 GPRESSURE: 182160 -125.499 17.3283 -84.5208 42.6954 29.555 217.523 -12.7016 208.15 47.9445 PRESSAVG: 182160 51.7871 30.4439 -24.6984 -17.3652 -33.24 115.375 50.7516 56.8766 29.3761 GPRESSAVG: 182160 57.7476 21.0788 -21.0829 -15.856 -44.6924 104.637 57.6727 54.8924 33.7659 TIMING: 182160 CPU: 574.826, 0.00311756/step Wall: 574.826, 0.00311756/step, 0.275246 hours remaining, 234.464844 MB of memory in use. ENERGY: 182160 3992.1798 20602.4572 14790.5188 236.3996 -203255.4862 3186.2394 124.7692 0.0000 51952.7113 -108370.2109 298.5729 -160322.9222 -108005.1373 298.5501 -42.8616 -16.0000 765528.3577 15.9744 15.6070 PRESSURE: 182200 -108.823 -42.4799 24.9173 -84.4627 100.567 200.657 71.7102 139.28 117.816 GPRESSURE: 182200 6.17917 97.2012 69.9771 -30.4687 90.1321 331.573 52.8317 4.48746 80.319 PRESSAVG: 182200 -18.994 72.4723 -7.34118 11.2945 8.13459 213.761 21.3076 180.007 -13.0381 GPRESSAVG: 182200 -19.5736 67.5453 -5.1888 12.5286 22.2156 220.462 15.8664 189.579 -24.3193 TIMING: 182200 CPU: 574.95, 0.0030964/step Wall: 574.95, 0.0030964/step, 0.273343 hours remaining, 234.464844 MB of memory in use. ENERGY: 182200 3973.0863 20606.8702 14777.6629 228.6410 -203204.7839 3109.6898 129.5011 0.0000 51921.7284 -108457.6041 298.3949 -160379.3326 -108106.7674 298.6916 36.5197 58.8768 764666.1600 -7.9658 -7.2258 PRESSURE: 182240 63.8119 -30.2973 -93.3459 -48.5339 -5.13849 399.001 -43.0995 265.348 98.7987 GPRESSURE: 182240 32.717 -101.607 -65.9433 30.0829 64.5911 263.934 -56.2026 238.92 148.682 PRESSAVG: 182240 -21.2457 -31.7583 0.989444 -61.1074 140.998 250.688 52.8307 152.206 7.45788 GPRESSAVG: 182240 -17.8268 -39.3001 4.25773 -53.1404 131.48 247.161 52.7174 138.352 14.1211 TIMING: 182240 CPU: 575.073, 0.00307995/step Wall: 575.073, 0.00307995/step, 0.271857 hours remaining, 234.464844 MB of memory in use. ENERGY: 182240 3900.4179 20515.3159 14841.5075 233.0197 -203092.0254 3128.0671 118.4472 0.0000 51885.1982 -108470.0519 298.1849 -160355.2501 -108113.5027 298.6659 52.4907 81.9967 764536.5138 42.4034 42.5915 PRESSURE: 182280 -120.198 -94.0079 135.127 -112.732 53.0785 -15.8852 145.759 -217.102 -181.272 GPRESSURE: 182280 -55.6817 -219.188 85.7765 27.9903 168.121 -20.1823 143.762 -176.373 -275.628 PRESSAVG: 182280 -14.1084 -101.343 -64.2852 -118.049 -25.814 190.835 -29.6214 10.7695 -44.4165 GPRESSAVG: 182280 -17.444 -95.0914 -76.1714 -121.628 -21.4091 192.932 -23.9475 17.1095 -45.994 TIMING: 182280 CPU: 575.198, 0.00311237/step Wall: 575.198, 0.00311237/step, 0.274684 hours remaining, 234.464844 MB of memory in use. ENERGY: 182280 4049.6545 20564.3759 14822.4112 247.3803 -203170.2249 3098.4209 114.9885 0.0000 51908.1393 -108364.8543 298.3168 -160272.9936 -108012.3841 298.3096 -82.7974 -54.3963 766090.2017 -28.1130 -28.2824 PRESSURE: 182320 -103.047 -104.199 -91.4558 -148.33 37.9281 -17.7308 -82.603 -190.757 116.089 GPRESSURE: 182320 -134.887 -170.274 -15.5233 -175.951 52.8926 -29.1184 -33.1639 -230.119 210.316 PRESSAVG: 182320 -213.517 6.25627 -26.1105 -26.0101 123.237 129.021 -21.8897 -74.0922 56.8562 GPRESSAVG: 182320 -214.303 9.05306 -14.1706 -36.1388 120.129 129.049 -32.8281 -73.4872 59.7111 TIMING: 182320 CPU: 575.322, 0.00308952/step Wall: 575.322, 0.00308952/step, 0.272633 hours remaining, 234.464844 MB of memory in use. ENERGY: 182320 3962.1614 20609.9609 14844.0693 227.3712 -203186.3959 3003.9633 121.3656 0.0000 52115.4827 -108302.0215 299.5084 -160417.5042 -107945.0113 298.9411 16.9899 42.7741 765643.6984 -11.1412 -11.4877 PRESSURE: 182360 -433.245 92.5378 63.7131 48.3422 32.9302 89.9854 110.398 -23.5203 -159.765 GPRESSURE: 182360 -241.858 71.7056 129.309 130.982 14.8677 123.983 101.55 -132.496 -241.025 PRESSAVG: 182360 -76.7772 -27.7271 18.9865 -71.4664 53.2852 254.588 50.4275 118.944 1.73604 GPRESSAVG: 182360 -75.388 -42.4012 13.5896 -54.7768 54.2098 253.964 57.5732 113.455 0.413204 TIMING: 182360 CPU: 575.446, 0.003121/step Wall: 575.446, 0.003121/step, 0.275376 hours remaining, 234.464844 MB of memory in use. ENERGY: 182360 3959.6904 20532.8233 14775.8949 257.8960 -203119.5736 3063.5506 119.9089 0.0000 52089.6183 -108320.1911 299.3598 -160409.8094 -107958.1306 299.4993 -186.6933 -156.0050 765571.4985 -7.2520 -6.9217 PRESSURE: 182400 69.8368 -217.608 261.12 -232.728 78.7689 363.637 260.635 231.859 -414.791 GPRESSURE: 182400 9.61726 -211.436 320.301 -226.057 112.209 395.87 194.309 96.501 -310.633 PRESSAVG: 182400 -60.0075 -5.55287 18.1384 -44.4862 149.05 153.88 51.7599 34.7078 0.265012 GPRESSAVG: 182400 -57.8433 -3.42813 13.4774 -39.7394 147.641 159.634 48.1775 30.5804 0.189036 TIMING: 182400 CPU: 575.571, 0.00312454/step Wall: 575.571, 0.00312454/step, 0.275653 hours remaining, 234.464844 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: 182400 3929.6256 20683.4750 14802.3165 259.6350 -203191.1950 3027.6188 115.0868 0.0000 52046.2523 -108327.1850 299.1105 -160373.4373 -107964.6875 299.3788 -88.7284 -62.9356 766271.7746 29.7693 29.9955 PRESSURE: 182440 -85.7642 -67.7103 135.971 -71.8262 36.9169 55.7238 46.0156 -61.2419 -87.4307 GPRESSURE: 182440 -49.712 -70.3326 203.827 -111.574 81.3635 18.769 25.4768 -75.7323 -101.351 PRESSAVG: 182440 -113.999 -66.5309 117.964 -69.4506 -12.8592 133.576 65.4066 -3.79306 -50.6991 GPRESSAVG: 182440 -119.662 -58.2754 126.367 -76.8092 -4.77408 131.201 67.9459 5.95879 -53.0683 TIMING: 182440 CPU: 575.695, 0.0030874/step Wall: 575.695, 0.0030874/step, 0.272343 hours remaining, 234.464844 MB of memory in use. ENERGY: 182440 3894.7206 20558.4724 14787.4253 227.4587 -202961.7290 2753.4989 134.0613 0.0000 52295.1636 -108310.9282 300.5410 -160606.0918 -107949.2560 299.6297 -45.4260 -23.2332 766252.6114 -59.1858 -59.1682 PRESSURE: 182480 -118.677 -237.326 15.7205 -232.676 368.31 77.6327 -80.8801 86.6828 -67.1757 GPRESSURE: 182480 -163.396 -110.742 -52.7056 -157.467 406.236 157.816 -122.074 31.1282 15.9769 PRESSAVG: 182480 -97.9708 -20.9005 63.065 -24.3416 99.5398 103.702 -36.7409 55.2407 19.7492 GPRESSAVG: 182480 -97.1621 -15.5273 59.3049 -26.8405 97.8673 99.9286 -37.9558 54.5874 18.752 TIMING: 182480 CPU: 575.819, 0.00311011/step Wall: 575.819, 0.00311011/step, 0.274312 hours remaining, 234.464844 MB of memory in use. ENERGY: 182480 3998.7533 20608.4077 14854.2712 249.7531 -203234.2103 3167.0528 129.4603 0.0000 52033.5495 -108192.9623 299.0375 -160226.5118 -107827.7354 299.7414 60.8192 86.2723 765323.2108 7.1061 6.4857 PRESSURE: 182520 -91.1413 106.372 58.934 112.665 -75.7657 213.727 50.4035 293.234 -127.437 GPRESSURE: 182520 -8.40805 40.0883 61.1492 -37.805 -80.9687 238.031 192.799 239.055 -113.744 PRESSAVG: 182520 -29.5317 -19.7301 48.456 -10.9932 4.92053 127.694 -7.9681 168.559 -15.6692 GPRESSAVG: 182520 -24.656 -21.26 52.6327 -10.304 -0.00188484 136.079 -0.544885 167.392 -14.9647 TIMING: 182520 CPU: 575.943, 0.00308671/step Wall: 575.943, 0.00308671/step, 0.272214 hours remaining, 234.464844 MB of memory in use. ENERGY: 182520 3962.2850 20589.9808 14808.1910 248.1901 -203142.2640 2801.4808 106.5182 0.0000 52546.8863 -108078.7318 301.9877 -160625.6181 -107708.4528 300.2221 -98.1148 -67.7069 765009.3536 -13.4268 -13.2075 PRESSURE: 182560 199.112 -137.771 45.8823 -107.781 73.6787 27.6043 63.281 133.96 -203.09 GPRESSURE: 182560 176.099 10.1065 20.4456 -62.8618 91.1698 118.227 131.754 73.4789 -151.263 PRESSAVG: 182560 -87.9074 -8.18264 82.2735 1.92876 17.0139 66.2365 86.1642 159.827 -21.9878 GPRESSAVG: 182560 -89.5243 -17.4725 81.7652 4.59006 14.6892 61.7589 79.5696 156.514 -20.6723 TIMING: 182560 CPU: 576.066, 0.00309029/step Wall: 576.066, 0.00309029/step, 0.272495 hours remaining, 234.464844 MB of memory in use. ENERGY: 182560 3951.5016 20572.6241 14790.0313 249.6724 -202808.8975 2832.0506 110.7329 0.0000 52094.3051 -108207.9795 299.3867 -160302.2846 -107839.8582 300.0743 23.2334 38.6687 764884.5434 -30.9604 -31.8358 PRESSURE: 182600 -398.091 -242.5 104.384 -183.247 -127.759 -12.6384 119.024 11.4754 324.201 GPRESSURE: 182600 -357.005 -65.8775 122.733 -303.351 -33.3938 -7.88181 142.435 -80.2493 289.536 PRESSAVG: 182600 -38.4522 -115.024 14.6072 -61.5285 -60.1313 75.2341 31.0073 158.215 -55.9531 GPRESSAVG: 182600 -42.7815 -104.03 14.0937 -61.8825 -52.0062 68.0217 32.4625 167.77 -58.3915 TIMING: 182600 CPU: 576.19, 0.00309881/step Wall: 576.19, 0.0030988/step, 0.273211 hours remaining, 234.464844 MB of memory in use. ENERGY: 182600 3913.8408 20435.9990 14770.3347 266.9512 -202854.0464 2861.1975 119.1156 0.0000 52207.4797 -108279.1278 300.0371 -160486.6076 -107913.0838 299.3396 -67.2166 -33.6209 765833.5063 -51.5122 -51.0597 PRESSURE: 182640 79.4386 87.5746 53.4922 72.0479 120.849 7.46412 83.1024 -20.0731 -149.297 GPRESSURE: 182640 153.425 104.701 90.3798 177.514 138.321 -38.2642 93.0688 -28.7935 -168.321 PRESSAVG: 182640 19.3945 -91.4676 142.338 -68.0777 58.1287 39.1192 165.852 41.6731 46.5936 GPRESSAVG: 182640 26.3633 -94.6369 134.467 -70.2294 55.9046 45.3136 160.513 29.1236 43.1871 TIMING: 182640 CPU: 576.314, 0.00309987/step Wall: 576.314, 0.00309987/step, 0.27327 hours remaining, 233.683594 MB of memory in use. ENERGY: 182640 3941.8615 20561.0995 14816.8006 253.1199 -203046.8138 3100.3851 117.2087 0.0000 52034.3010 -108222.0376 299.0418 -160256.3386 -107849.2046 299.6008 16.9968 41.1414 765996.3113 41.3722 41.8183 PRESSURE: 182680 -5.0643 -78.4958 -217.044 -124.556 -199.54 240.837 -211.329 143.562 -393.718 GPRESSURE: 182680 15.1799 -90.894 -180.309 -189.315 -173.764 268.057 -38.8607 -34.965 -349.527 PRESSAVG: 182680 -139.522 0.494984 -150.977 -36.6745 78.988 190.936 -133.036 117.122 -22.4913 GPRESSAVG: 182680 -150.24 1.42171 -142.004 -36.5834 78.8511 194.495 -130.759 127.921 -11.6381 TIMING: 182680 CPU: 576.439, 0.00312851/step Wall: 576.439, 0.00312851/step, 0.27576 hours remaining, 233.683594 MB of memory in use. ENERGY: 182680 4081.1466 20674.9554 14755.3899 229.2673 -203062.7107 3063.0582 119.7877 0.0000 51891.1404 -108247.9651 298.2191 -160139.1055 -107893.1594 299.1267 -199.4409 -169.3705 766164.6133 -27.6752 -27.6756 PRESSURE: 182720 -36.2014 79.0148 7.38288 30.0551 -280.118 101.676 -55.5396 8.69474 46.0754 GPRESSURE: 182720 21.3746 103.584 -21.1702 -15.1424 -232.245 40.9148 -81.2568 68.0271 -1.31411 PRESSAVG: 182720 -15.2094 11.8306 -56.8305 -44.1066 -31.8808 154.233 -76.7956 56.8553 19.8415 GPRESSAVG: 182720 -2.84227 8.26887 -53.5846 -46.379 -34.286 146.044 -81.4284 56.1447 9.72929 TIMING: 182720 CPU: 576.564, 0.00310406/step Wall: 576.564, 0.00310406/step, 0.273571 hours remaining, 233.683594 MB of memory in use. ENERGY: 182720 3990.7955 20650.9969 14780.1052 231.2085 -202758.6323 2802.0095 122.6161 0.0000 51986.2227 -108194.6779 298.7655 -160180.9006 -107836.6344 299.2580 -90.0813 -70.7282 766923.1215 -9.0829 -9.1330 PRESSURE: 182760 -76.3152 -133.559 11.7957 -107.952 -285.091 -15.5533 -57.4233 -34.593 20.9503 GPRESSURE: 182760 -68.9905 18.1743 83.0893 -153.9 -235.198 48.6898 -29.9366 -75.3565 54.6398 PRESSAVG: 182760 86.767 -27.4292 33.9617 -31.7336 -17.1042 47.3906 -38.335 -2.41094 9.77804 GPRESSAVG: 182760 85.305 -13.9004 20.3558 -26.5792 -14.6095 59.6113 -26.0932 -1.8035 9.1124 TIMING: 182760 CPU: 576.688, 0.00310689/step Wall: 576.688, 0.00310689/step, 0.273786 hours remaining, 233.683594 MB of memory in use. ENERGY: 182760 4021.7508 20766.8204 14721.7730 253.3771 -202938.7201 2917.8771 110.8814 0.0000 51973.7305 -108172.5098 298.6937 -160146.2403 -107814.7160 299.7202 -113.4852 -83.1829 766820.2626 26.4803 26.6026 PRESSURE: 182800 -73.308 124.68 -66.3152 142.861 496.085 10.0086 -102.648 63.5997 77.4662 GPRESSURE: 182800 -27.4677 25.8408 -139.503 133.621 561.023 114.842 -91.7258 30.4148 32.7637 PRESSAVG: 182800 -130.893 -2.29391 -15.4196 21.7428 119.949 50.5841 -71.964 75.0733 64.7067 GPRESSAVG: 182800 -127.873 -17.2702 -9.57705 19.0508 122.522 40.1954 -74.7655 60.7154 59.4306 TIMING: 182800 CPU: 576.812, 0.00311635/step Wall: 576.812, 0.00311635/step, 0.274585 hours remaining, 233.683594 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: 182800 4021.1034 20631.4734 14753.3591 234.4536 -203066.4931 3188.4039 111.5826 0.0000 51823.9763 -108302.1409 297.8331 -160126.1172 -107947.3928 299.0988 166.7479 188.7731 765424.7836 17.9209 18.0264 PRESSURE: 182840 -44.1394 154.65 -41.5647 127.888 -181.84 52.2958 -8.76048 122.842 -180.548 GPRESSURE: 182840 -59.2652 122.967 -110.163 119.888 -104.262 -14.9161 30.239 122.651 -163.452 PRESSAVG: 182840 -115.027 45.7699 -19.5951 39.5344 115.135 -118.825 -18.3593 -57.529 -35.0845 GPRESSAVG: 182840 -124.758 43.8428 -17.5826 43.6395 111.436 -116.522 -20.7417 -45.2553 -19.9953 TIMING: 182840 CPU: 576.937, 0.00311615/step Wall: 576.937, 0.00311615/step, 0.274533 hours remaining, 233.683594 MB of memory in use. ENERGY: 182840 3994.7422 20528.2755 14741.2159 241.0122 -202873.1522 3054.6646 113.5811 0.0000 51948.6225 -108251.0382 298.5494 -160199.6608 -107885.0573 299.0236 -135.5093 -108.9930 765948.6668 -11.6588 -11.1057 PRESSURE: 182880 -239.223 -34.5676 -102.125 -76.5711 16.7281 2.62777 -91.0838 71.0237 -235.946 GPRESSURE: 182880 -172.916 -163.956 -108.521 -119.657 82.0871 -79.6958 -68.8427 89.0915 -312.029 PRESSAVG: 182880 -6.39694 -22.5672 -94.7652 -58.8238 68.818 -12.7685 -65.0656 57.4915 8.95439 GPRESSAVG: 182880 1.53881 -15.2476 -93.5867 -65.8281 66.3837 -13.8907 -67.8351 53.0364 2.68544 TIMING: 182880 CPU: 577.062, 0.00311886/step Wall: 577.062, 0.00311886/step, 0.274737 hours remaining, 233.683594 MB of memory in use. ENERGY: 182880 3998.6882 20692.0917 14748.4759 216.4367 -203255.3957 3195.5954 118.8178 0.0000 52030.8928 -108254.3973 299.0223 -160285.2900 -107893.6858 298.1504 -152.8136 -134.2859 765806.4330 23.7918 23.5360 PRESSURE: 182920 -362.245 64.5142 -7.1273 55.386 190.313 32.695 -74.9902 65.3826 -223.427 GPRESSURE: 182920 -333.565 154.716 2.83604 160.804 180.883 56.121 -26.0008 43.5887 -152.027 PRESSAVG: 182920 8.07263 51.6142 16.824 20.2857 -12.6569 -5.93724 -29.0111 33.0121 25.0424 GPRESSAVG: 182920 4.58598 47.9113 15.3525 25.306 -10.9371 -7.39556 -25.2204 42.0017 26.8344 TIMING: 182920 CPU: 577.186, 0.00311124/step Wall: 577.186, 0.00311124/step, 0.274031 hours remaining, 233.683594 MB of memory in use. ENERGY: 182920 3900.7635 20628.1894 14731.5317 259.6674 -202976.3066 2862.0095 121.3569 0.0000 52175.5219 -108297.2663 299.8534 -160472.7882 -107933.3938 299.0899 -131.7864 -101.5697 765983.5876 6.8194 6.8278 PRESSURE: 182960 -177.577 -4.05054 -171.176 11.0657 205.276 234.406 -191.673 215.972 -89.4754 GPRESSURE: 182960 -69.3634 -83.0333 -83.7219 -38.841 188.813 255.17 -155.101 58.0337 -108.502 PRESSAVG: 182960 -72.0081 2.2637 -46.7424 6.03493 43.8684 -13.1247 -95.9983 2.89075 -3.58137 GPRESSAVG: 182960 -71.6289 5.69123 -47.1952 2.93755 41.2257 -9.68628 -108.957 -0.274695 -1.52158 TIMING: 182960 CPU: 577.31, 0.00308893/step Wall: 577.31, 0.00308893/step, 0.272031 hours remaining, 233.683594 MB of memory in use. ENERGY: 182960 3874.9995 20591.7903 14717.3902 249.3945 -203004.1681 2830.9684 118.3992 0.0000 52236.5562 -108384.6699 300.2042 -160621.2260 -108021.6207 299.3459 -20.5919 3.6492 766499.8589 -10.5737 -10.6416 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: 183000 12.0963 -6.94561 238.883 39.2681 -13.1361 -132.754 257.008 -266.361 145.659 GPRESSURE: 183000 45.954 103.815 249.501 139.601 28.1582 -118.257 273.628 -109.238 154.758 PRESSAVG: 183000 -13.269 48.5662 44.5614 90.2154 17.5472 40.1206 60.1037 -30.0673 -50.9721 GPRESSAVG: 183000 -12.2457 38.7778 42.5964 90.2239 17.622 39.2534 69.6012 -35.2712 -53.2121 TIMING: 183000 CPU: 577.519, 0.00523363/step Wall: 577.519, 0.00523363/step, 0.46085 hours remaining, 233.683594 MB of memory in use. ENERGY: 183000 4040.1844 20557.5337 14790.3821 257.9799 -203138.4789 3124.3979 123.4836 0.0000 51884.1573 -108360.3600 298.1790 -160244.5173 -107988.2915 298.7559 48.2063 76.2901 766745.8124 -15.5646 -15.9453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 PRESSURE: 183040 -145.092 -157.949 263.051 -121.854 -123.59 174.607 276.402 20.9431 -93.1789 GPRESSURE: 183040 -87.4476 -51.6958 267.297 -266.249 -148.619 88.3165 211.328 -149.174 -61.0152 PRESSAVG: 183040 -13.3987 -74.8791 31.6307 -41.6628 25.7569 92.9872 45.9869 -63.7474 -6.61983 GPRESSAVG: 183040 -15.5772 -64.3751 28.6782 -43.981 22.8784 93.7371 54.2533 -59.9128 -1.1095 TIMING: 183040 CPU: 577.674, 0.00386336/step Wall: 577.674, 0.00386336/step, 0.340147 hours remaining, 233.683594 MB of memory in use. ENERGY: 183040 3946.1532 20550.4744 14828.7031 236.4910 -203228.9800 2925.7257 128.2544 0.0000 52293.0182 -108320.1599 300.5287 -160613.1781 -107956.1577 299.2174 -120.6202 -99.0271 766526.3561 1.9128 2.0639 PRESSURE: 183080 537.513 117.259 243.792 156.949 -13.0976 -57.3778 177.005 -123.886 222.314 GPRESSURE: 183080 441.627 65.5545 228.003 181.953 131.473 -83.3167 162.636 -18.2619 252.039 PRESSAVG: 183080 -85.523 -8.4622 150.328 32.9281 -95.4409 43.5369 116.438 -72.6794 48.0857 GPRESSAVG: 183080 -87.958 -9.88767 156.541 27.4012 -87.0375 41.9303 117.811 -71.6317 42.3381 TIMING: 183080 CPU: 577.799, 0.00311849/step Wall: 577.799, 0.00311849/step, 0.274531 hours remaining, 233.683594 MB of memory in use. ENERGY: 183080 3931.7379 20685.7323 14792.6213 266.3050 -203448.1454 3275.4105 118.9233 0.0000 52060.2885 -108317.1267 299.1912 -160377.4151 -107964.2951 299.1102 248.9099 275.0460 765595.6978 -44.2927 -44.2192 PRESSURE: 183120 -121.301 97.8085 -16.7624 104.717 270.055 93.7645 -61.6567 69.1488 334.379 GPRESSURE: 183120 -10.9221 65.3553 51.6066 101.242 218.492 4.52126 -176.615 63.3284 332.48 PRESSAVG: 183120 0.173572 -22.7726 68.2035 4.83581 60.4665 58.924 22.6619 26.0945 -22.3222 GPRESSAVG: 183120 4.34849 -19.4682 69.8251 9.70707 60.8502 58.4519 4.96039 23.9582 -25.5183 TIMING: 183120 CPU: 577.921, 0.00307263/step Wall: 577.921, 0.00307263/step, 0.270459 hours remaining, 233.683594 MB of memory in use. ENERGY: 183120 4005.7577 20435.3141 14828.8880 251.2119 -203370.6121 3199.0834 118.7002 0.0000 52095.3810 -108436.2759 299.3929 -160531.6570 -108073.9011 299.7614 161.0441 180.0168 764964.9768 12.7726 13.2268 PRESSURE: 183160 31.9182 -107.845 -60.982 -119.564 36.5153 55.1311 -132.296 92.9349 -27.9004 GPRESSURE: 183160 -34.6388 -68.6259 -18.1089 -112.049 196.541 81.6304 -127.445 73.3652 -47.2456 PRESSAVG: 183160 -126.277 -18.9174 57.7664 -21.1121 76.5494 81.4833 -3.22536 88.4393 58.4453 GPRESSAVG: 183160 -126.376 -22.7059 53.9052 -19.6333 76.3674 82.1808 9.3191 91.3302 58.5291 TIMING: 183160 CPU: 578.045, 0.00308192/step Wall: 578.045, 0.00308192/step, 0.271243 hours remaining, 233.683594 MB of memory in use. ENERGY: 183160 4022.3536 20390.1314 14862.1928 247.3422 -203328.8838 3096.0649 113.6747 0.0000 52157.6876 -108439.4366 299.7509 -160597.1243 -108067.1445 298.9321 13.5110 38.2190 765430.7380 2.9058 2.8402 PRESSURE: 183200 -130.708 -26.1181 76.9012 -60.4831 225.608 -146.6 0.64675 -77.9817 -32.0286 GPRESSURE: 183200 -35.5531 -68.3267 -6.02553 -32.03 177.053 -96.0367 140.878 -110.522 -3.06845 PRESSAVG: 183200 -175.08 -10.0068 51.845 -26.6064 18.1758 22.0651 -19.8254 60.6345 5.74926 GPRESSAVG: 183200 -183.088 -17.4133 53.4644 -30.5905 15.75 26.5983 -19.8596 61.104 15.3162 TIMING: 183200 CPU: 578.169, 0.00309849/step Wall: 578.169, 0.00309849/step, 0.272667 hours remaining, 233.683594 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: 183200 4009.5038 20496.7356 14816.3801 246.4264 -203365.9876 3176.3935 115.9567 0.0000 52068.5070 -108436.0844 299.2384 -160504.5914 -108066.7669 298.9526 20.9571 46.1437 764658.3482 -50.3851 -50.6740 PRESSURE: 183240 166.492 -59.7445 -217.563 -128.429 -241.791 -164.817 -241.697 -58.2955 -40.1586 GPRESSURE: 183240 127.404 -70.8696 -138.921 -34.3783 -102.972 -273.896 -140.174 13.2929 -76.7503 PRESSAVG: 183240 -15.384 -11.673 -27.1974 -65.2553 129.994 -70.2617 -70.9341 26.2813 20.2305 GPRESSAVG: 183240 -9.12163 -11.8553 -25.882 -53.9622 129.212 -71.7191 -69.4926 21.0396 14.532 TIMING: 183240 CPU: 578.292, 0.00307419/step Wall: 578.292, 0.00307419/step, 0.270494 hours remaining, 233.683594 MB of memory in use. ENERGY: 183240 3944.3475 20565.1616 14831.7927 242.9631 -203073.1823 2795.8303 120.9479 0.0000 52103.1502 -108468.9890 299.4375 -160572.1392 -108105.3427 299.2600 -38.4857 -17.4395 764340.0551 44.9467 44.8740 PRESSURE: 183280 -515.295 -14.8946 91.0151 -113.292 -155.141 -46.6496 103.106 68.8267 -120.574 GPRESSURE: 183280 -439.898 -36.5949 124.19 -225.767 -136.258 -210.876 -9.04362 89.7514 -136.128 PRESSAVG: 183280 -43.1215 -30.5306 18.4803 -116.379 123.125 -68.8415 16.1653 51.3486 53.554 GPRESSAVG: 183280 -41.6161 -18.1292 20.9592 -125.249 124.199 -83.1581 2.04053 54.0251 52.6991 TIMING: 183280 CPU: 578.415, 0.0030856/step Wall: 578.415, 0.0030856/step, 0.271465 hours remaining, 233.683594 MB of memory in use. ENERGY: 183280 3993.7940 20557.0897 14772.3981 263.0475 -203061.3008 2749.8342 127.3511 0.0000 52095.2260 -108502.5603 299.3920 -160597.7863 -108137.9910 299.3023 -263.6702 -237.4283 764348.0631 44.5192 45.0939 PRESSURE: 183320 -304.357 -36.2102 8.72877 -127.457 125.867 -53.244 90.2014 -11.1734 -314.64 GPRESSURE: 183320 -351.937 72.4865 -9.99621 -106.546 197.635 -57.0544 58.6947 -31.0005 -245.408 PRESSAVG: 183320 -106.806 31.3986 -6.81376 -60.6576 65.1107 -82.6317 28.811 2.2074 -40.0448 GPRESSAVG: 183320 -109.775 16.6507 -13.0098 -44.4832 65.4736 -80.7137 44.5066 16.1366 -37.5875 TIMING: 183320 CPU: 578.54, 0.00311291/step Wall: 578.54, 0.0031129/step, 0.273831 hours remaining, 233.683594 MB of memory in use. ENERGY: 183320 3960.8383 20516.8263 14772.9677 244.9586 -202822.0308 2507.9991 116.5834 0.0000 52164.6313 -108537.2261 299.7909 -160701.8574 -108180.5217 299.6724 -164.3765 -133.2367 764428.9003 -27.2469 -27.2963 PRESSURE: 183360 65.6018 111.061 -89.9988 53.378 119.152 175.668 74.2883 133.595 185.772 GPRESSURE: 183360 151.433 70.087 -109.534 -29.3046 167.814 145.295 263.464 -5.83011 147.887 PRESSAVG: 183360 -85.8508 -15.8203 -62.6397 -93.9058 96.8518 115.11 66.8451 114.372 25.2217 GPRESSAVG: 183360 -84.0981 -8.44599 -65.0032 -108.331 99.6152 125.958 65.1374 98.7023 20.2753 TIMING: 183360 CPU: 578.664, 0.00310754/step Wall: 578.664, 0.00310755/step, 0.273326 hours remaining, 233.683594 MB of memory in use. ENERGY: 183360 3945.6808 20506.5013 14774.2786 237.0138 -203022.2317 2843.7978 116.4298 0.0000 51967.0285 -108631.5010 298.6552 -160598.5295 -108280.8199 299.2685 123.5087 155.7113 763669.0308 12.0742 11.9308 PRESSURE: 183400 -55.5335 -136.62 -54.7614 -109.547 -83.369 -170.002 97.4914 -298.372 81.1687 GPRESSURE: 183400 -74.913 -57.2876 -89.6628 -231.093 20.1252 -148.524 53.4173 -113.541 73.9105 PRESSAVG: 183400 -90.3078 -109.241 -169.178 -120.629 81.9909 117.114 -7.5551 22.0276 -51.6923 GPRESSAVG: 183400 -93.5153 -111.146 -162.45 -119.621 78.567 115.726 -9.43394 13.5698 -44.2428 TIMING: 183400 CPU: 578.788, 0.00309605/step Wall: 578.788, 0.00309605/step, 0.272281 hours remaining, 233.683594 MB of memory in use. ENERGY: 183400 4011.5317 20649.4757 14783.8440 244.3876 -203016.8870 2729.9463 127.4643 0.0000 51871.4439 -108598.7935 298.1059 -160470.2374 -108238.9437 299.4257 -19.2446 6.3742 764721.9812 -20.0030 -19.7303 PRESSURE: 183440 -307.915 -158.111 2.40544 -93.5295 -265.923 427.454 96.6651 264.59 -281.113 GPRESSURE: 183440 -252.913 -102.064 76.3121 -19.9461 -245.181 453.41 101.56 268.439 -270.557 PRESSAVG: 183440 -35.7209 -86.4352 -91.1893 -36.1862 32.1379 120.789 41.4427 -32.0509 11.1002 GPRESSAVG: 183440 -32.959 -86.1429 -92.6672 -38.8165 31.8253 121.951 42.0744 -25.8917 8.23978 TIMING: 183440 CPU: 578.912, 0.00309565/step Wall: 578.912, 0.00309565/step, 0.272211 hours remaining, 233.683594 MB of memory in use. ENERGY: 183440 4001.4194 20690.7821 14792.8107 249.7616 -203377.0012 2957.4450 114.8449 0.0000 52058.8991 -108511.0385 299.1832 -160569.9375 -108162.1718 298.8262 -284.9837 -256.2170 764728.9469 2.5057 2.3687 PRESSURE: 183480 -391.414 -47.1839 11.1354 28.9295 -139.435 44.8274 22.5655 -93.9401 227.689 GPRESSURE: 183480 -319.236 -33.7858 69.6066 31.4739 -161.048 98.1235 116.598 -163.958 270.259 PRESSAVG: 183480 57.9322 -69.5793 44.0496 5.38619 -26.1895 85.281 87.9734 -75.9311 76.1829 GPRESSAVG: 183480 59.4497 -74.1267 44.787 5.28681 -28.378 86.3181 87.1089 -69.9435 77.2803 TIMING: 183480 CPU: 579.036, 0.00311002/step Wall: 579.036, 0.00311002/step, 0.27344 hours remaining, 233.683594 MB of memory in use. ENERGY: 183480 3996.1173 20613.7564 14814.8476 234.5428 -203068.9002 2877.2595 112.7757 0.0000 51945.1555 -108474.4453 298.5295 -160419.6008 -108116.3654 299.0516 -101.0535 -70.0081 764584.7521 35.9752 36.1173 PRESSURE: 183520 354.756 -93.4475 50.0674 -57.3143 -108.187 101.613 34.6154 70.8814 423.64 GPRESSURE: 183520 342.168 -1.11652 92.4402 -131.473 17.8983 18.9561 -9.02336 43.505 421.622 PRESSAVG: 183520 -46.1431 -9.21767 -36.1475 47.0319 6.15127 108.084 -42.0652 31.9155 12.1339 GPRESSAVG: 183520 -50.6044 3.00682 -39.34 46.9014 4.27751 102.222 -49.6938 39.1459 18.2428 TIMING: 183520 CPU: 579.159, 0.0030773/step Wall: 579.159, 0.0030773/step, 0.270529 hours remaining, 233.683594 MB of memory in use. ENERGY: 183520 3959.3337 20495.7390 14886.1842 258.6034 -203159.0832 3004.6982 118.7616 0.0000 51937.4567 -108498.3064 298.4853 -160435.7631 -108146.2542 298.5416 223.4033 260.5626 763315.4539 -9.2860 -9.3614 PRESSURE: 183560 111.663 123.104 148.87 119.017 -317.842 -158.1 146.434 -113.913 -272.102 GPRESSURE: 183560 155.511 178.649 19.5868 -30.2168 -313.789 -67.0286 113.314 -27.0261 -239.019 PRESSAVG: 183560 66.3614 -13.7835 31.6671 4.48477 -39.4446 -90.0285 13.9472 -78.9855 -31.4195 GPRESSAVG: 183560 66.2936 -18.0933 37.4042 0.501912 -34.3957 -80.2093 20.8396 -102.369 -37.853 TIMING: 183560 CPU: 579.283, 0.00310465/step Wall: 579.283, 0.00310465/step, 0.272899 hours remaining, 233.683594 MB of memory in use. ENERGY: 183560 3951.8192 20653.1601 14826.6884 251.8237 -202852.6248 2791.0490 123.1878 0.0000 51714.4074 -108540.4892 297.2034 -160254.8965 -108169.7301 298.6912 -159.4272 -132.4323 764198.5085 -1.5009 -1.9850 PRESSURE: 183600 -149.314 114.485 93.7419 79.7416 -38.4772 -153.816 70.3123 -55.5706 -33.7713 GPRESSURE: 183600 -210.946 177.067 47.0148 112.639 83.3088 -144.63 108.115 -139.767 -26.5606 PRESSAVG: 183600 -49.1137 153.332 -49.7432 127.559 -9.2921 -152.987 -52.2832 -78.0704 -2.16231 GPRESSAVG: 183600 -55.1205 145.543 -54.7904 137.544 -8.08587 -154.536 -57.3293 -61.8239 -0.0417936 TIMING: 183600 CPU: 579.408, 0.00311324/step Wall: 579.408, 0.00311324/step, 0.273619 hours remaining, 233.683594 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: 183600 4028.0290 20475.3518 14822.1836 250.3621 -203144.1698 2889.2626 128.2337 0.0000 52081.2742 -108469.4728 299.3118 -160550.7469 -108102.7901 298.7095 -73.8543 -51.3993 763709.4269 -20.1894 -21.0827 PRESSURE: 183640 44.4315 -106.869 103.125 -128.012 33.9711 -302.83 98.9636 -219.807 358.8 GPRESSURE: 183640 142.398 -92.3164 70.5913 -85.4489 9.62908 -348.377 131.093 -251.599 373.41 PRESSAVG: 183640 16.0838 92.0314 -11.1906 63.8791 40.1152 -136.296 -40.6517 -37.5309 -40.4778 GPRESSAVG: 183640 25.3618 97.7715 -2.34356 64.2417 39.3225 -142.389 -37.1384 -39.8146 -48.2946 TIMING: 183640 CPU: 579.532, 0.00309654/step Wall: 579.532, 0.00309654/step, 0.272117 hours remaining, 233.683594 MB of memory in use. ENERGY: 183640 3990.6535 20497.2272 14817.6415 259.4164 -203144.3086 2950.0939 116.0994 0.0000 52026.5100 -108486.6665 298.9971 -160513.1765 -108123.8158 299.3805 145.7341 175.1455 762994.8780 5.2404 5.4632 PRESSURE: 183680 -219.825 0.980302 -83.969 2.26296 128.658 -94.9975 -70.6834 -63.4318 67.0081 GPRESSURE: 183680 -166.66 84.1197 -17.8567 3.76679 221.58 -62.7125 -161.104 -156.222 0.718398 PRESSAVG: 183680 -34.0052 51.1123 -15.4277 41.0325 88.295 -103.493 -5.41003 -45.4046 24.2541 GPRESSAVG: 183680 -42.7169 46.4938 -21.0044 29.4387 89.1127 -106.94 -8.0539 -49.3138 30.1333 TIMING: 183680 CPU: 579.655, 0.00308774/step Wall: 579.655, 0.00308774/step, 0.271309 hours remaining, 233.683594 MB of memory in use. ENERGY: 183680 3942.3104 20551.4839 14734.5531 254.9270 -203033.7780 2914.5934 119.6025 0.0000 51999.3640 -108516.9437 298.8411 -160516.3078 -108156.9844 298.6366 -8.0531 18.5464 763301.2988 26.1813 25.5097 PRESSURE: 183720 -306.476 -15.9879 21.0287 -19.0598 -9.37881 -390.775 55.1823 -430.872 -295.501 GPRESSURE: 183720 -220.762 -3.79887 69.6275 -20.4414 46.2454 -322.596 15.6047 -379.771 -336.083 PRESSAVG: 183720 -142.737 64.1369 -18.2335 74.7779 97.6286 -115.323 5.57101 -111.867 15.4679 GPRESSAVG: 183720 -138.942 72.6395 -13.6902 76.1927 97.3275 -110.101 9.58921 -116.012 13.2562 TIMING: 183720 CPU: 579.779, 0.00309536/step Wall: 579.779, 0.00309536/step, 0.271945 hours remaining, 233.683594 MB of memory in use. ENERGY: 183720 3983.4837 20485.7863 14765.1292 224.0310 -202520.0823 2464.2199 120.7570 0.0000 52015.4740 -108461.2012 298.9336 -160476.6753 -108093.2728 298.6089 -203.7853 -170.1999 763937.7507 -9.8802 -9.4527 PRESSURE: 183760 -132.667 77.5092 -182.15 48.5295 236.708 87.1603 -145.428 58.9875 167.308 GPRESSURE: 183760 -72.7297 112.743 -238.812 124.16 267.596 61.5972 -212.924 50.6352 141.768 PRESSAVG: 183760 -143.683 -82.7873 -30.3842 -99.6987 77.5522 -71.0372 4.79177 -112.583 -13.018 GPRESSAVG: 183760 -141.081 -84.4652 -40.5872 -93.9156 75.94 -69.0304 4.0462 -101.391 -14.7125 TIMING: 183760 CPU: 579.902, 0.00306706/step Wall: 579.902, 0.00306706/step, 0.269424 hours remaining, 233.683594 MB of memory in use. ENERGY: 183760 3996.9455 20514.5871 14802.6601 237.2925 -203012.3309 2792.8964 135.6108 0.0000 52119.6998 -108412.6387 299.5326 -160532.3385 -108048.3363 298.7029 90.4496 112.2114 762646.1118 -26.3830 -26.6180 PRESSURE: 183800 -372.212 -96.0076 189.657 -98.2031 -134.565 -103.787 220.987 -122.162 185.32 GPRESSURE: 183800 -290.884 -160.223 253.812 -60.509 -120.325 -98.946 268.046 -150.887 179.271 PRESSAVG: 183800 -64.0246 16.9664 -12.8342 -2.85982 117.949 41.8903 25.8705 32.5713 48.6007 GPRESSAVG: 183800 -62.6505 17.024 -7.31401 -2.20004 115.162 37.712 22.2214 32.1703 51.2066 TIMING: 183800 CPU: 580.026, 0.00310463/step Wall: 580.026, 0.00310463/step, 0.27269 hours remaining, 233.683594 MB of memory in use. ENERGY: 183800 4067.6196 20494.1663 14769.1557 231.0287 -203222.0927 2912.8238 129.6707 0.0000 52190.2716 -108427.3562 299.9382 -160617.6279 -108061.6728 299.5667 -107.1524 -77.3128 763085.3064 34.1749 34.5728 PRESSURE: 183840 -298.547 35.5579 -172.352 39.6761 -262.929 -3.08355 -198.265 13.393 287.346 GPRESSURE: 183840 -235.768 -67.6281 -95.2732 38.6944 -209.502 25.4608 -162.471 75.9761 259.22 PRESSAVG: 183840 -64.2563 12.3085 -104.768 13.5456 -24.5827 -67.2779 -102.49 -67.9081 -2.15427 GPRESSAVG: 183840 -63.9312 14.3673 -103.62 5.85488 -22.471 -59.944 -96.9272 -71.8725 -5.42953 TIMING: 183840 CPU: 580.149, 0.00307585/step Wall: 580.149, 0.00307585/step, 0.270128 hours remaining, 233.683594 MB of memory in use. ENERGY: 183840 4010.9299 20350.6452 14792.6597 233.0041 -203059.1854 2918.2973 121.6384 0.0000 52268.7378 -108363.2732 300.3892 -160632.0110 -107992.9093 299.6121 -91.3767 -62.0165 763798.0340 -30.3311 -30.6106 PRESSURE: 183880 111.117 -55.2565 89.7196 -12.5008 169.329 -191.958 28.8891 -173.308 357.97 GPRESSURE: 183880 92.3252 -58.7724 13.9566 98.3777 212.272 -231.312 24.839 -183.3 415.477 PRESSAVG: 183880 28.1745 -79.1424 66.0515 -52.5684 28.0976 -54.9205 10.5904 -33.0947 -54.9332 GPRESSAVG: 183880 22.2037 -73.2244 59.9689 -43.5326 31.2413 -65.1049 10.8515 -35.9633 -53.0465 TIMING: 183880 CPU: 580.272, 0.0030747/step Wall: 580.272, 0.00307469/step, 0.269992 hours remaining, 233.683594 MB of memory in use. ENERGY: 183880 3983.8085 20646.0641 14749.9816 246.9356 -203273.1126 3130.1255 126.3194 0.0000 52041.7929 -108348.0849 299.0849 -160389.8778 -108001.2072 299.7454 212.8054 240.0248 763468.6799 0.4463 0.1328 PRESSURE: 183920 336.271 12.7915 245.907 53.9043 136.809 -142.441 137.528 -158.938 534.212 GPRESSURE: 183920 377.532 24.1374 241.636 -14.5566 249.868 -67.8506 84.5785 -228.734 455.7 PRESSAVG: 183920 -28.4314 104.173 163.516 145.436 1.01746 -72.027 91.3221 -75.0764 23.4124 GPRESSAVG: 183920 -26.9159 85.5492 167.461 138.599 0.939371 -64.6648 84.6041 -75.2394 21.7014 TIMING: 183920 CPU: 580.395, 0.0030836/step Wall: 580.395, 0.0030836/step, 0.27074 hours remaining, 233.683594 MB of memory in use. ENERGY: 183920 4058.4591 20608.9254 14806.9481 234.9599 -203418.5826 3232.7408 114.2124 0.0000 52055.6050 -108306.7318 299.1643 -160362.3368 -107947.2706 299.7687 335.7641 361.0333 763255.2015 -1.3338 -1.4250 PRESSURE: 183960 -315.372 -222.066 224.385 -199.922 -27.0286 10.1286 108.551 -66.5121 -468.047 GPRESSURE: 183960 -241.273 -182.036 116.87 -111.367 -56.7373 -73.1708 156.375 -76.4106 -434.695 PRESSAVG: 183960 -121.32 -1.40282 144.811 32.5684 105.822 -75.125 31.3751 -110.052 54.7259 GPRESSAVG: 183960 -122.831 11.3016 148.731 41.8739 102.045 -78.4657 25.7073 -113.073 60.2973 TIMING: 183960 CPU: 580.519, 0.00309394/step Wall: 580.519, 0.00309394/step, 0.271613 hours remaining, 233.683594 MB of memory in use. ENERGY: 183960 3920.9489 20538.9839 14753.6284 233.2394 -202563.5960 2570.8118 121.0007 0.0000 52331.6452 -108093.3376 300.7507 -160424.9828 -107729.7852 299.6699 -270.1490 -244.2354 765396.9381 13.0759 13.1704 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: 184000 -226.661 239.682 -229.835 215.406 233.014 -22.2713 -298.015 -135.746 -423.343 GPRESSURE: 184000 -197.427 70.5866 -189.476 108.806 199.854 -36.4268 -205.148 -228.794 -340.002 PRESSAVG: 184000 26.0147 29.8879 88.7387 29.1 -20.5815 -21.1749 -12.3229 -124.829 -57.9191 GPRESSAVG: 184000 26.3962 25.2211 86.7298 20.736 -15.9957 -19.022 0.587428 -131.386 -61.2524 TIMING: 184000 CPU: 580.715, 0.00489263/step Wall: 580.715, 0.00489263/step, 0.429464 hours remaining, 233.683594 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: 184000 4028.0484 20630.5237 14737.1191 250.7718 -202772.2319 2904.7754 119.4148 0.0000 52055.2688 -108046.3101 299.1623 -160101.5789 -107699.1914 299.6936 -138.9969 -112.5247 764419.9311 -17.4953 -16.9507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 PRESSURE: 184040 -52.7582 -51.4897 66.8873 -90.8564 -16.1996 160.945 32.7668 65.2481 293.036 GPRESSURE: 184040 15.9581 59.2691 35.5137 44.3647 -36.5493 89.6874 -9.04982 68.6702 328.179 PRESSAVG: 184040 -89.0009 29.3836 37.0785 0.605822 145.209 55.5602 0.265506 -45.0971 92.5598 GPRESSAVG: 184040 -85.2969 35.4756 41.0447 9.02011 141.636 46.2052 -9.7365 -27.7217 91.7707 TIMING: 184040 CPU: 580.865, 0.00375638/step Wall: 580.865, 0.00375638/step, 0.329685 hours remaining, 233.683594 MB of memory in use. ENERGY: 184040 3978.9903 20743.5255 14766.1616 262.5664 -202687.1616 2790.3648 122.9918 0.0000 51886.8008 -108135.7604 298.1942 -160022.5612 -107779.3964 299.3047 74.6928 102.5293 764136.9276 49.5894 49.3698 PRESSURE: 184080 134.617 358.726 -47.7877 304.204 311.381 -21.7939 -59.4771 -18.5141 70.8895 GPRESSURE: 184080 85.0412 363.088 -13.3187 190.879 359.706 0.0589806 12.0274 25.6238 142.924 PRESSAVG: 184080 -91.7434 80.0814 -11.2 28.1453 41.6642 71.6425 -34.5768 25.6232 -51.903 GPRESSAVG: 184080 -97.0312 82.7467 -11.0203 20.723 43.7836 79.1039 -31.5156 19.3191 -48.809 TIMING: 184080 CPU: 580.987, 0.00306538/step Wall: 580.987, 0.00306538/step, 0.269004 hours remaining, 233.683594 MB of memory in use. ENERGY: 184080 3934.6056 20626.0822 14760.7974 241.6600 -202800.1873 2808.0201 113.8212 0.0000 52230.3512 -108084.8496 300.1685 -160315.2008 -107723.5084 299.0670 172.2959 195.8906 764225.4744 -33.9940 -34.0189 PRESSURE: 184120 -180.637 131.273 87.6854 111.236 24.5631 40.4259 89.3705 73.9738 -406.499 GPRESSURE: 184120 -125.446 216.099 118.093 194.529 20.5265 59.9626 42.768 74.7383 -379.85 PRESSAVG: 184120 47.2236 81.6656 85.3587 42.4733 71.9362 9.74261 74.876 29.5144 46.8779 GPRESSAVG: 184120 47.8001 83.2356 79.3547 39.3974 75.4477 11.7731 85.3061 33.6667 42.1738 TIMING: 184120 CPU: 581.11, 0.00306458/step Wall: 581.11, 0.00306458/step, 0.268899 hours remaining, 233.683594 MB of memory in use. ENERGY: 184120 4048.5292 20617.0748 14769.2017 265.0300 -203137.5902 3039.5731 100.3549 0.0000 52224.0262 -108073.8003 300.1322 -160297.8265 -107721.4668 300.0079 -187.5243 -161.5897 764260.9742 55.3459 55.1405 PRESSURE: 184160 -365.361 -83.0205 -131.869 -72.5095 -268.762 113.806 -74.3176 86.7653 321.709 GPRESSURE: 184160 -278.529 -1.76081 -101.834 -145.429 -169.633 94.2034 -36.052 -24.1244 203.853 PRESSAVG: 184160 -108.469 51.4132 -87.1809 45.1088 15.5156 109.176 -49.4115 114.555 -13.0694 GPRESSAVG: 184160 -107.868 50.3761 -91.0962 42.3687 13.0046 107.971 -53.5575 108.87 -10.8212 TIMING: 184160 CPU: 581.234, 0.0030951/step Wall: 581.234, 0.0030951/step, 0.271543 hours remaining, 233.683594 MB of memory in use. ENERGY: 184160 4002.8977 20496.0367 14785.6702 242.3497 -202762.0909 2867.8501 111.5574 0.0000 52136.5180 -108119.2112 299.6293 -160255.7292 -107750.3870 299.8530 -104.1380 -81.4362 765322.9871 -35.3411 -35.2283 PRESSURE: 184200 8.35006 -115.651 -91.8407 -93.6269 -156.467 -121.755 -24.3477 -217.782 -312.957 GPRESSURE: 184200 24.773 -116.87 -143.527 -156.142 -135.409 -74.0473 -4.00743 -220.06 -263.887 PRESSAVG: 184200 98.1397 -16.5065 -12.7283 3.65376 21.45 -27.9359 52.5886 -87.2224 72.1695 GPRESSAVG: 184200 97.2258 -33.2175 -8.91769 16.5523 21.1026 -19.4401 50.1155 -85.8197 73.9877 TIMING: 184200 CPU: 581.357, 0.00308405/step Wall: 581.357, 0.00308405/step, 0.27054 hours remaining, 233.683594 MB of memory in use. ENERGY: 184200 4050.8389 20562.6150 14749.8252 247.4752 -203003.6302 2951.7935 113.7718 0.0000 52164.2699 -108163.0408 299.7888 -160327.3107 -107801.8420 300.0016 -153.6915 -124.8410 764969.2439 63.9197 64.1054 PRESSURE: 184240 -155.448 -101.348 -188.244 -83.4076 261.45 458.6 -90.1602 313.61 -251.806 GPRESSURE: 184240 -153.639 -49.9672 -188.755 69.8955 253.14 360.406 87.17 342.927 -174.312 PRESSAVG: 184240 -26.4198 26.6947 -146.32 46.7669 -14.4756 187.321 -71.7589 50.7105 10.6184 GPRESSAVG: 184240 -17.2881 40.5004 -150.336 36.7384 -18.7787 178.776 -75.6029 51.0121 6.88922 TIMING: 184240 CPU: 581.48, 0.00307176/step Wall: 581.48, 0.00307176/step, 0.269427 hours remaining, 233.683594 MB of memory in use. ENERGY: 184240 3996.2655 20602.0125 14815.2620 246.1400 -203197.0446 3086.3055 107.9087 0.0000 52209.2366 -108133.9138 300.0472 -160343.1504 -107773.6320 299.8855 -48.6013 -24.9367 764729.8370 -10.0923 -9.7259 PRESSURE: 184280 85.5661 228.161 -85.2549 249.984 -138.124 -128.15 25.5665 -219.728 119.904 GPRESSURE: 184280 56.4691 99.9419 -105.272 192.996 -155.828 -137.023 -13.1449 -149.387 249.362 PRESSAVG: 184280 55.6377 8.60348 -199.005 30.2049 -45.3109 45.9863 -83.4022 -73.4272 -13.6487 GPRESSAVG: 184280 43.7699 1.81355 -191.089 33.4318 -36.6542 43.9738 -81.1813 -63.3612 -11.1376 TIMING: 184280 CPU: 581.604, 0.00309328/step Wall: 581.604, 0.00309328/step, 0.27128 hours remaining, 233.683594 MB of memory in use. ENERGY: 184280 3939.7160 20655.6360 14788.2019 262.4465 -202814.7555 2922.4985 119.7657 0.0000 51954.2491 -108172.2418 298.5818 -160126.4909 -107807.8153 299.4041 22.4487 50.0010 765302.7540 -1.1073 -1.3406 LDB: ============= START OF LOAD BALANCING ============== 594.799 LDB: ============== END OF LOAD BALANCING =============== 594.799 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 594.801 PRESSURE: 184320 122.282 -67.9063 -103.36 -106.868 -49.8865 146.754 -11.1042 77.2813 -262.135 GPRESSURE: 184320 168.223 -19.646 34.0861 36.842 62.685 126.466 -13.6765 67.3825 -347.096 PRESSAVG: 184320 -25.2231 43.4733 -93.8705 38.5488 -78.7059 -21.0697 7.60054 -99.9161 16.984 GPRESSAVG: 184320 -11.5521 49.7971 -90.5811 49.3769 -86.7257 -18.134 6.48862 -109.852 13.1916 TIMING: 184320 CPU: 581.731, 0.00317537/step Wall: 581.731, 0.00317537/step, 0.278445 hours remaining, 235.988281 MB of memory in use. ENERGY: 184320 3941.7675 20444.0602 14721.3115 247.6890 -203086.2411 3142.4731 120.9546 0.0000 52186.4123 -108281.5728 299.9160 -160467.9851 -107915.7937 299.1750 -63.2466 -38.7293 765936.4711 -28.9817 -28.3621 PRESSURE: 184360 -201.447 121.127 208.648 84.6744 -198.05 -100.153 202.371 -150.32 248.017 GPRESSURE: 184360 -290.149 14.8427 235.309 12.6375 -58.3647 -108.813 170.924 -51.6884 279.387 PRESSAVG: 184360 -103.945 90.2418 -113.446 48.7636 33.8791 -7.90813 -55.8905 -63.5631 -33.7974 GPRESSAVG: 184360 -112.739 88.6558 -104.261 42.1869 40.4452 -13.7192 -54.248 -66.5758 -32.1964 TIMING: 184360 CPU: 581.855, 0.00309272/step Wall: 581.855, 0.00309272/step, 0.271163 hours remaining, 235.988281 MB of memory in use. ENERGY: 184360 3981.6268 20595.1261 14795.5251 237.5192 -203309.0433 3218.3057 115.1137 0.0000 52112.5645 -108253.2622 299.4916 -160365.8267 -107889.4534 299.4657 -50.4931 -23.0420 766610.0863 -34.6213 -34.8301 LDB: ============= START OF LOAD BALANCING ============== 595.111 LDB: Largest compute 7010 load 0.031479 is 16.1% of average load 0.195720 LDB: Average compute 0.004357 is 2.2% of average load 0.195720 LDB: TIME 595.115 LOAD: AVG 0.19572 MAX 0.21773 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.988 MB LDB: TIME 595.115 LOAD: AVG 0.19572 MAX 0.21773 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.988 MB LDB: TIME 595.115 LOAD: AVG 0.19572 MAX 0.21773 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.988 MB LDB: ============== END OF LOAD BALANCING =============== 595.117 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 595.122 PRESSURE: 184400 -161.048 -234.237 -55.059 -251.601 -30.562 -241.583 -128.896 -251.912 23.4746 GPRESSURE: 184400 -2.85526 -281.058 -62.0704 -95.371 -98.0034 -200.068 -128.959 -186.369 25.4063 PRESSAVG: 184400 1.87877 -5.84363 135.23 -29.6467 75.164 -5.85872 83.3996 -24.2787 -7.03518 GPRESSAVG: 184400 6.14823 -6.53115 117.129 -32.897 66.0738 -6.33771 88.1448 -19.4821 -1.63474 TIMING: 184400 CPU: 581.989, 0.00336632/step Wall: 581.989, 0.00336632/step, 0.295114 hours remaining, 234.964844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 184400 3911.7058 20585.4804 14821.2272 258.0465 -202830.8035 2854.2768 119.7534 0.0000 52027.7850 -108252.5285 299.0044 -160280.3135 -107898.4522 299.8337 -56.0450 -25.1508 766976.2629 23.3359 23.5291 PRESSURE: 184440 -27.1007 -241.356 60.1855 -282.621 20.9426 -62.6851 36.9739 -87.8096 137.228 GPRESSURE: 184440 -80.2529 -158.146 91.3072 -304.986 148.096 8.08679 16.1626 -204.415 143.296 PRESSAVG: 184440 -104.895 13.9802 15.9144 -16.2464 54.6548 -117.501 -40.2644 -141.499 -31.7796 GPRESSAVG: 184440 -111.912 16.9282 19.4611 -16.2483 59.1691 -110 -41.148 -143.992 -30.9468 TIMING: 184440 CPU: 582.113, 0.00309801/step Wall: 582.113, 0.00309802/step, 0.271558 hours remaining, 234.964844 MB of memory in use. ENERGY: 184440 4024.6685 20460.6649 14830.2234 269.0163 -203142.0521 3203.3312 117.2342 0.0000 52070.0431 -108166.8706 299.2473 -160236.9137 -107816.1270 299.3495 43.6898 70.3796 766156.2478 -27.3399 -27.8966 PRESSURE: 184480 -304.17 -95.5279 79.5713 -106.161 -72.657 -70.1469 103.418 -137.663 -275.081 GPRESSURE: 184480 -204.684 -145.791 104.373 -156.008 -126.649 -106.39 83.978 -47.9239 -253.643 PRESSAVG: 184480 -121.499 -7.46721 50.3628 -33.5012 42.3275 -19.7817 63.6387 -53.5618 -0.042138 GPRESSAVG: 184480 -120.538 -14.6517 40.8712 -34.625 43.2278 -23.5732 63.2377 -48.617 -1.36436 TIMING: 184480 CPU: 582.237, 0.00309165/step Wall: 582.237, 0.00309165/step, 0.270966 hours remaining, 235.222656 MB of memory in use. ENERGY: 184480 4057.9595 20474.8994 14851.5854 248.9189 -202580.6764 2604.2962 115.4319 0.0000 52196.3501 -108031.2351 299.9731 -160227.5852 -107669.9361 299.6367 -217.3026 -194.9917 765883.9719 -26.4045 -26.2248 PRESSURE: 184520 -305.286 -234.135 -25.5415 -216.67 239.264 146.463 13.2154 47.7461 -21.9314 GPRESSURE: 184520 -316.143 -188.949 27.8125 -158.386 267.539 98.1675 23.5065 -27.0464 41.0607 PRESSAVG: 184520 -41.9083 -122.391 24.3701 -110.363 103.863 68.1821 47.2498 -18.2756 71.6192 GPRESSAVG: 184520 -31.1305 -109.466 42.6472 -107.221 98.4626 64.3817 47.842 -21.0922 65.9397 TIMING: 184520 CPU: 582.36, 0.00307621/step Wall: 582.36, 0.00307621/step, 0.269579 hours remaining, 235.222656 MB of memory in use. ENERGY: 184520 3898.0880 20540.0373 14805.5033 245.8396 -203287.6983 3283.5658 123.3706 0.0000 52201.3483 -108189.9452 300.0019 -160391.2935 -107828.0291 299.7261 -29.3177 -2.5144 764092.7244 44.5248 44.4240 PRESSURE: 184560 -483.128 -36.5396 -107.261 -30.5383 -397.017 139.605 -39.4552 93.359 -270.334 GPRESSURE: 184560 -388.105 -139.362 -172.954 97.6356 -382.749 163.156 -158.519 146.505 -297.075 PRESSAVG: 184560 -114.379 -43.5856 -55.6116 -27.0864 119.878 112.685 -10.5732 42.3352 -74.5841 GPRESSAVG: 184560 -123.977 -52.7181 -64.4589 -24.4969 124.497 120.3 -11.847 44.5733 -67.9638 TIMING: 184560 CPU: 582.484, 0.00309811/step Wall: 582.484, 0.00309811/step, 0.271463 hours remaining, 235.222656 MB of memory in use. ENERGY: 184560 3973.7343 20332.1072 14750.6015 244.4822 -202422.5886 2499.7022 113.0976 0.0000 52274.6805 -108234.1832 300.4233 -160508.8637 -107862.0753 299.7180 -383.4932 -355.9764 764924.8597 -23.0283 -22.4812 PRESSURE: 184600 -85.4966 43.8425 -167.359 7.21158 -157.336 18.2404 -74.3221 -3.11828 -284.123 GPRESSURE: 184600 -118.822 94.2575 -154.745 -16.1916 -110.15 71.0032 -116.279 121.665 -215.693 PRESSAVG: 184600 -63.417 71.6884 -137.903 58.2425 31.0413 105.259 -48.7891 69.3397 -40.672 GPRESSAVG: 184600 -62.4647 64.2403 -135.762 55.8777 31.1484 91.8207 -53.4289 76.5942 -40.6582 TIMING: 184600 CPU: 582.608, 0.00310491/step Wall: 582.608, 0.00310491/step, 0.272025 hours remaining, 235.222656 MB of memory in use. ENERGY: 184600 3967.3944 20558.7356 14840.0565 234.8159 -202720.2976 2700.4361 116.8317 0.0000 52076.0355 -108225.9920 299.2817 -160302.0274 -107865.0468 300.0000 -175.6519 -148.2218 765288.9664 -24.3492 -23.9915 PRESSURE: 184640 69.3408 202.587 -85.2309 150.334 115.436 -30.7245 -6.8596 63.4937 -182.663 GPRESSURE: 184640 67.2765 309.07 -81.244 44.1694 134.318 -0.668416 -73.0457 178.536 -118.327 PRESSAVG: 184640 -77.1152 93.1889 -172.468 52.5988 27.4562 3.68372 -89.093 43.3222 11.1416 GPRESSAVG: 184640 -73.5275 101.547 -179.251 56.354 22.6403 11.5257 -80.9903 29.2902 9.55004 TIMING: 184640 CPU: 582.73, 0.00306011/step Wall: 582.73, 0.0030601/step, 0.268065 hours remaining, 235.222656 MB of memory in use. ENERGY: 184640 3962.9404 20500.7861 14785.5153 260.3900 -202887.5288 3021.1780 111.1818 0.0000 52005.6389 -108239.8982 298.8771 -160245.5371 -107873.9140 299.3654 0.7045 27.7558 764273.3837 -12.8391 -13.7791 PRESSURE: 184680 -16.2343 -82.5297 -157.969 -179.403 63.7165 -65.6741 -107.905 117.772 -189.23 GPRESSURE: 184680 -7.86068 -49.2179 -239.424 -211.742 51.1886 -22.1663 -83.9325 -4.21885 -104.145 PRESSAVG: 184680 -14.1931 -19.569 -95.5285 -95.9672 -63.9854 -93.4897 -22.5432 43.5701 15.1658 GPRESSAVG: 184680 -14.3401 -20.2223 -92.3658 -107.759 -61.3431 -87.2257 -25.0137 36.4879 12.8488 TIMING: 184680 CPU: 582.855, 0.00310832/step Wall: 582.855, 0.00310832/step, 0.272254 hours remaining, 235.222656 MB of memory in use. ENERGY: 184680 4047.0731 20459.1074 14825.3399 245.9750 -202758.5779 2907.9877 121.3372 0.0000 51858.9571 -108292.8006 298.0341 -160151.7577 -107928.4446 298.6273 -47.2494 -20.2724 765891.1016 -21.0043 -20.9448 PRESSURE: 184720 54.1423 200.431 -135.865 100.987 125.287 -254.777 -123.692 -111.307 109.697 GPRESSURE: 184720 41.153 124.494 -171.754 175.847 218.367 -283.332 -219.971 -34.4122 92.0611 PRESSAVG: 184720 -7.87768 31.0153 -10.7077 -72.8177 -4.01415 -143.586 21.7676 27.1129 46.4318 GPRESSAVG: 184720 -16.8924 32.8469 -10.3624 -68.3586 1.61387 -154.269 21.2639 47.6811 47.7758 TIMING: 184720 CPU: 582.978, 0.00307169/step Wall: 582.978, 0.00307169/step, 0.269012 hours remaining, 235.222656 MB of memory in use. ENERGY: 184720 4013.5407 20449.8047 14760.0760 256.9218 -203217.5837 3039.8457 122.4233 0.0000 52218.1029 -108356.8685 300.0982 -160574.9714 -107995.0547 298.7088 96.3754 117.1935 764376.0679 11.5133 10.8324 PRESSURE: 184760 -14.158 160.291 -22.6707 79.615 -149.643 -78.8648 -55.9293 -32.8895 -273.849 GPRESSURE: 184760 20.8929 152.666 64.4912 66.9023 -180.823 -5.59652 4.05093 -40.0272 -180.329 PRESSAVG: 184760 -66.4303 67.6501 26.4152 -31.9875 10.7721 -115.295 17.511 -28.7793 -36.7062 GPRESSAVG: 184760 -64.5793 70.0274 26.2887 -22.483 7.49519 -116.742 16.0079 -35.4133 -33.8397 TIMING: 184760 CPU: 583.101, 0.00307548/step Wall: 583.101, 0.00307549/step, 0.26931 hours remaining, 235.222656 MB of memory in use. ENERGY: 184760 3996.9164 20658.0149 14793.4011 258.2171 -203195.8063 3063.6016 118.7872 0.0000 51970.4514 -108336.4166 298.6749 -160306.8680 -107977.3046 299.0855 -145.8835 -113.4195 764971.1834 -30.7881 -30.3080 PRESSURE: 184800 56.9461 52.4973 122.281 72.7396 84.9471 2.22483 60.5979 44.1827 160.785 GPRESSURE: 184800 180.728 19.2775 72.4469 177.361 95.3745 47.7361 -1.41385 7.60002 99.816 PRESSAVG: 184800 -32.7523 -58.014 80.534 -83.5985 28.6455 -50.4281 33.4243 -11.2134 19.5794 GPRESSAVG: 184800 -27.8832 -59.8902 81.3161 -85.6852 27.4048 -45.9563 28.2096 -11.9222 14.1012 TIMING: 184800 CPU: 583.224, 0.00307931/step Wall: 583.224, 0.00307931/step, 0.269611 hours remaining, 235.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 184800 3927.9056 20411.6949 14779.7772 228.4152 -203067.3150 3154.2604 119.4897 0.0000 52134.1465 -108311.6255 299.6157 -160445.7720 -107954.6649 298.8108 100.8927 125.3062 764290.4781 5.1576 4.5409 PRESSURE: 184840 221.012 54.5201 89.1234 127.764 55.6694 -80.7643 33.3666 -13.108 206.343 GPRESSURE: 184840 327.59 24.3548 175.251 9.31267 78.3587 -27.2541 -24.8349 29.4812 171.957 PRESSAVG: 184840 8.06209 -77.9542 69.8506 -25.4438 20.1085 -42.7147 19.515 19.8486 36.7386 GPRESSAVG: 184840 10.9543 -74.4426 66.4587 -30.1273 21.8993 -38.5312 31.4248 15.8691 33.9169 TIMING: 184840 CPU: 583.348, 0.0031068/step Wall: 583.348, 0.0031068/step, 0.271983 hours remaining, 235.222656 MB of memory in use. ENERGY: 184840 3880.9975 20589.3258 14768.9788 267.6205 -202931.6671 3102.8418 121.6861 0.0000 51836.9154 -108363.3012 297.9075 -160200.2166 -108006.0525 299.0149 161.0079 192.6351 764751.9285 21.6364 22.2568 PRESSURE: 184880 78.0078 -250.387 132.334 -193.8 62.4251 95.6582 -76.7541 96.9855 -299.921 GPRESSURE: 184880 140.973 -234.915 191.488 -86.5642 44.2345 25.6108 -212.423 267.02 -262.44 PRESSAVG: 184880 75.8531 -104.88 46.7357 -32.31 -66.7644 -46.5387 -88.2002 -6.99274 30.55 GPRESSAVG: 184880 68.6839 -113.337 58.5376 -21.6662 -68.908 -53.3783 -95.1116 -2.81303 39.142 TIMING: 184880 CPU: 583.472, 0.00308761/step Wall: 583.472, 0.00308761/step, 0.270269 hours remaining, 235.222656 MB of memory in use. ENERGY: 184880 3902.1092 20533.6869 14727.4549 232.9528 -203177.3077 3269.2178 122.0508 0.0000 52055.9419 -108333.8933 299.1662 -160389.8352 -107975.9718 299.1715 -53.1627 -25.7439 765537.2258 13.2129 12.9726 PRESSURE: 184920 -302.133 -65.3483 303.205 -51.686 42.619 -90.1482 131.363 -164.382 -203.57 GPRESSURE: 184920 -262.83 -97.8463 300.538 -118.44 -26.0497 -62.8455 42.2147 -245.585 -81.1766 PRESSAVG: 184920 -147.686 15.5565 159.387 41.6653 -62.477 -37.9559 -46.6533 -77.8666 8.45816 GPRESSAVG: 184920 -141.982 26.9257 159.918 33.7459 -63.796 -37.8915 -55.196 -81.0501 5.05476 TIMING: 184920 CPU: 583.594, 0.00307223/step Wall: 583.594, 0.00307223/step, 0.268889 hours remaining, 235.222656 MB of memory in use. ENERGY: 184920 3934.1757 20391.5083 14806.2685 250.2180 -203019.0080 3174.2853 126.7455 0.0000 52020.2236 -108315.5832 298.9609 -160335.8067 -107953.2586 298.6730 -154.3612 -123.3521 765833.6274 -67.2348 -66.9078 PRESSURE: 184960 -17.3099 91.1851 -31.9 81.2752 -32.9125 -10.3668 -152.142 -171.831 -59.5755 GPRESSURE: 184960 23.0783 106.34 -76.6227 144.967 6.18285 -0.283572 -239.129 -198.5 -51.5894 PRESSAVG: 184960 -32.4774 -42.6709 132.05 -36.8714 51.6721 134.156 -10.5659 16.2509 23.0619 GPRESSAVG: 184960 -35.6729 -62.7407 124.394 -24.6123 56.494 143.52 1.19228 15.0283 22.79 TIMING: 184960 CPU: 583.717, 0.00307187/step Wall: 583.717, 0.00307187/step, 0.268823 hours remaining, 235.222656 MB of memory in use. ENERGY: 184960 4009.3250 20476.5384 14800.3014 234.9690 -203082.0031 3018.4823 122.7032 0.0000 52118.2471 -108301.4369 299.5243 -160419.6839 -107942.6696 298.9145 -36.5993 -7.4427 764575.4278 14.0855 14.5370 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: 185000 -297.321 124.911 -54.4911 113.026 -348.393 10.87 -98.6994 -152.965 74.4443 GPRESSURE: 185000 -257.287 -1.25258 -111.722 152.44 -247.633 -40.1454 -42.6553 -36.9794 11.783 PRESSAVG: 185000 -79.6446 -23.5655 58.2552 -36.8928 161.702 98.6205 -21.9019 -88.3048 6.34544 GPRESSAVG: 185000 -75.2695 -10.7607 51.885 -47.2732 156.687 89.2179 -20.6301 -79.8418 6.36846 TIMING: 185000 CPU: 583.952, 0.00585809/step Wall: 583.952, 0.00585809/step, 0.512583 hours remaining, 235.222656 MB of memory in use. ENERGY: 185000 4058.2187 20477.5783 14711.4438 252.2483 -202677.7931 2633.6061 114.5812 0.0000 52126.8445 -108303.2722 299.5737 -160430.1167 -107948.2635 299.7282 -190.4232 -164.3789 764625.0626 29.4675 29.2619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 PRESSURE: 185040 -50.5036 8.69997 196.715 -2.75408 542.065 -138.785 160.297 -233.814 -8.59125 GPRESSURE: 185040 2.77246 44.4423 202.493 0.53523 507.368 -122.189 107.739 -66.8005 57.8654 PRESSAVG: 185040 -41.4995 68.547 25.3662 52.943 39.6457 3.14975 -6.83254 -118.962 -31.3793 GPRESSAVG: 185040 -49.3487 72.2672 25.7105 50.9558 47.7921 6.47782 -5.77476 -120.107 -30.6196 TIMING: 185040 CPU: 584.107, 0.00389288/step Wall: 584.107, 0.00389287/step, 0.340583 hours remaining, 235.222656 MB of memory in use. ENERGY: 185040 4013.0519 20298.1999 14764.5723 238.2113 -203236.2606 3196.3653 115.3080 0.0000 52291.6635 -108318.8885 300.5209 -160610.5520 -107949.8522 298.7764 160.9900 189.3352 763832.0086 -11.0777 -10.7254 PRESSURE: 185080 9.54762 -109.561 -2.81292 -96.7967 -181.616 216.84 -64.9768 184.991 27.1376 GPRESSURE: 185080 22.5719 -187.688 8.77292 6.31783 -213.171 191.576 10.3496 179.639 114.132 PRESSAVG: 185080 -9.35665 28.6468 123.251 27.8418 -13.2278 -5.28458 76.0616 -81.2075 26.0164 GPRESSAVG: 185080 0.919234 24.5051 119.044 29.1131 -24.1467 -9.7557 76.9483 -84.4176 27.122 TIMING: 185080 CPU: 584.231, 0.00309192/step Wall: 584.231, 0.00309192/step, 0.270474 hours remaining, 235.222656 MB of memory in use. ENERGY: 185080 3972.8263 20494.5626 14760.0129 244.3156 -202786.6286 2853.1540 110.7696 0.0000 52036.4868 -108314.5007 299.0544 -160350.9875 -107945.4336 299.3048 -48.3103 -25.4888 765544.5504 1.1440 1.2982 PRESSURE: 185120 -183.252 118.641 103.951 140.059 -200.648 -220.938 16.9545 -160.5 -228.714 GPRESSURE: 185120 -214.044 31.7039 90.5806 195.059 -126.239 -239.966 -5.70813 10.0808 -163.541 PRESSAVG: 185120 -125.77 20.2259 7.60154 36.5486 86.5347 -52.2367 -68.1667 -26.1456 -27.9273 GPRESSAVG: 185120 -136.328 21.3476 23.5423 31.711 96.3987 -42.1491 -74.0513 -20.1018 -27.9372 TIMING: 185120 CPU: 584.355, 0.00310783/step Wall: 584.355, 0.00310783/step, 0.271832 hours remaining, 235.222656 MB of memory in use. ENERGY: 185120 3996.3499 20420.7184 14793.7948 237.1453 -202870.5197 2960.0766 110.8316 0.0000 52071.7427 -108279.8604 299.2570 -160351.6030 -107931.8998 298.9757 -204.2047 -167.9415 766206.2447 -22.3874 -22.6221 PRESSURE: 185160 -539.313 -17.1435 29.0484 16.5566 137.416 -169.642 -63.8986 -53.5929 34.823 GPRESSURE: 185160 -527.49 -39.9025 61.2372 86.1406 190.529 -172.586 -92.5218 -79.3156 54.2775 PRESSAVG: 185160 -132.886 25.7352 -1.67491 49.6879 2.87189 -181.409 -92.6467 -110.276 41.4687 GPRESSAVG: 185160 -119.521 32.0268 3.28101 55.7992 -3.39109 -188.845 -94.0584 -123.092 34.717 TIMING: 185160 CPU: 584.478, 0.00307745/step Wall: 584.478, 0.00307745/step, 0.26914 hours remaining, 235.222656 MB of memory in use. ENERGY: 185160 3965.5182 20542.0264 14773.7572 254.7540 -202448.0734 2604.4673 113.5352 0.0000 52007.4641 -108186.5510 298.8876 -160194.0151 -107826.7258 299.0246 -122.3578 -94.2278 766139.0434 -29.5153 -29.3982 PRESSURE: 185200 -115.817 -48.891 103.654 -23.7662 -225.418 -163.378 75.8411 2.76307 -245.766 GPRESSURE: 185200 -164.736 -92.1961 73.1425 -53.3423 -119.257 -222.902 162.95 171.034 -220.42 PRESSAVG: 185200 -59.6325 -117.668 51.466 -80.3831 159.263 -23.1158 -11.1468 131.456 -105.188 GPRESSAVG: 185200 -78.251 -126.351 40.4238 -79.4404 169.23 -25.1394 -5.86063 138.487 -96.0513 TIMING: 185200 CPU: 584.602, 0.00308283/step Wall: 584.602, 0.00308283/step, 0.269576 hours remaining, 235.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 185200 3965.2361 20435.8009 14733.6740 240.8700 -202541.9608 2615.9206 115.7677 0.0000 52281.7481 -108152.9434 300.4639 -160434.6915 -107781.7680 299.5541 -195.6670 -168.1376 765350.7710 -1.8526 -1.6906 PRESSURE: 185240 3.03654 -130.729 -38.9315 -142.35 124.006 -167.78 -23.4003 -11.3904 -187.696 GPRESSURE: 185240 21.8919 -62.0753 -67.572 -230.634 58.9842 -99.5897 86.183 -90.6114 -49.639 PRESSAVG: 185240 -146.726 -44.1711 150.531 -38.2286 84.0267 -86.6953 143.787 85.9357 13.4138 GPRESSAVG: 185240 -134.588 -42.211 148.268 -41.9483 74.7879 -71.5982 147.046 73.4303 11.9444 TIMING: 185240 CPU: 584.725, 0.00309129/step Wall: 584.725, 0.00309128/step, 0.270281 hours remaining, 235.222656 MB of memory in use. ENERGY: 185240 3987.1218 20399.4141 14766.7652 247.4976 -202689.3619 2778.6711 119.5388 0.0000 52270.1406 -108120.2126 300.3972 -160390.3532 -107763.0698 299.5704 -20.2177 10.4124 765580.3304 -16.4286 -15.9518 PRESSURE: 185280 -189.613 44.2226 -100.25 -35.717 17.2595 -66.4865 -56.7026 33.2279 -451.597 GPRESSURE: 185280 -228.663 11.0956 -63.3281 11.7124 164.421 -114.157 -71.5904 85.3606 -482.468 PRESSAVG: 185280 -89.95 -15.8287 -16.9872 -57.9131 49.1638 -61.0126 4.06125 55.5419 43.4811 GPRESSAVG: 185280 -92.7928 -13.1871 -9.25177 -60.2086 58.1639 -65.7334 -4.69724 63.4501 38.4227 TIMING: 185280 CPU: 584.849, 0.00308821/step Wall: 584.849, 0.00308821/step, 0.269978 hours remaining, 235.292969 MB of memory in use. ENERGY: 185280 3934.3592 20638.6971 14679.0187 249.6262 -202447.5982 2578.0328 122.1250 0.0000 52186.8784 -108058.8608 299.9187 -160245.7392 -107698.6402 299.7300 -207.9834 -182.2366 767013.0651 0.8983 1.2646 PRESSURE: 185320 -31.762 67.316 -93.3893 -57.6435 185.851 -83.2814 -12.2853 -29.3836 274.389 GPRESSURE: 185320 9.09694 -23.334 -88.1025 -98.741 160.437 -58.9558 -191.787 22.8956 337.036 PRESSAVG: 185320 -14.3189 104.566 -45.0045 -6.88028 92.0431 -11.6272 26.7037 70.5429 -108.81 GPRESSAVG: 185320 -12.7284 110.083 -52.5936 -7.79906 86.0297 -20.0734 31.2152 76.4535 -105.78 TIMING: 185320 CPU: 584.972, 0.00308273/step Wall: 584.972, 0.00308273/step, 0.269465 hours remaining, 235.292969 MB of memory in use. ENERGY: 185320 3984.0291 20525.8816 14729.6632 227.9061 -202752.7749 2873.8433 120.2193 0.0000 52251.6505 -108039.5818 300.2910 -160291.2323 -107683.7485 300.7424 142.8261 168.8567 766514.1873 -10.3618 -10.8263 PRESSURE: 185360 -192.058 70.5194 152.839 -34.4967 -147.488 -261.283 271.574 -265.599 -63.3351 GPRESSURE: 185360 -162.147 20.4053 109.007 -44.946 -95.6566 -147.623 346.381 -276.238 -62.182 PRESSAVG: 185360 -89.962 147.376 -107.549 31.1628 67.2293 -26.2397 -12.47 -4.73476 54.5442 GPRESSAVG: 185360 -90.7736 135.512 -107.678 34.1154 62.9446 -20.7589 -8.60769 -8.34524 60.0194 TIMING: 185360 CPU: 585.095, 0.00308043/step Wall: 585.095, 0.00308043/step, 0.26923 hours remaining, 235.292969 MB of memory in use. ENERGY: 185360 3946.0446 20612.5863 14786.7572 241.0294 -202614.2874 2868.6069 120.5252 0.0000 52025.7256 -108013.0123 298.9926 -160038.7378 -107647.7454 299.7375 -134.2938 -106.6619 765565.3479 10.6038 10.7302 PRESSURE: 185400 -226.502 -110.803 -75.1434 -166.664 -135.47 55.4523 15.4063 59.5036 -199.336 GPRESSURE: 185400 -265.967 -143.186 -117.332 -135.207 -44.479 -34.2847 23.4434 123.215 -190.086 PRESSAVG: 185400 -129.498 21.3547 -58.6824 -61.3686 122.218 43.9153 57.1872 43.5643 9.53049 GPRESSAVG: 185400 -127.215 22.6342 -52.9675 -65.1741 125.281 38.5873 61.7034 48.166 1.56495 TIMING: 185400 CPU: 585.219, 0.00310063/step Wall: 585.219, 0.00310063/step, 0.270961 hours remaining, 235.277344 MB of memory in use. ENERGY: 185400 3989.4702 20707.7662 14804.6402 224.6120 -203052.0658 2874.7697 122.3233 0.0000 52268.7723 -108059.7119 300.3894 -160328.4842 -107699.3762 300.0237 -187.1028 -166.8442 765701.0570 0.7503 -0.1231 PRESSURE: 185440 -202.708 146.668 -123.201 142.178 -20.9195 -29.6373 -63.6093 2.52537 -15.9201 GPRESSURE: 185440 -74.649 96.1708 -68.0335 131.328 -57.7192 21.7953 -145.439 57.1497 -14.7041 PRESSAVG: 185440 -70.0672 21.7121 -0.000718574 -3.41278 -20.0439 -12.4588 58.6622 7.84134 -75.3071 GPRESSAVG: 185440 -70.2496 19.9987 -1.74082 -6.99512 -17.4435 -12.2277 45.9292 9.49457 -74.1521 TIMING: 185440 CPU: 585.344, 0.0031074/step Wall: 585.344, 0.0031074/step, 0.271518 hours remaining, 235.277344 MB of memory in use. ENERGY: 185440 4039.0695 20508.8518 14694.5769 263.4264 -202729.4570 2958.3883 113.2920 0.0000 52061.4501 -108090.4022 299.1979 -160151.8522 -107720.7174 299.6708 -79.8491 -49.0241 766362.2475 -55.1394 -53.9484 PRESSURE: 185480 -56.6754 8.54026 -37.4879 33.476 -100.608 58.6346 12.4288 136.335 -146.904 GPRESSURE: 185480 -53.9213 16.7877 -48.5047 -19.2578 -56.2822 41.1034 96.7061 123.762 -99.2211 PRESSAVG: 185480 63.3096 -71.5806 -0.494803 -56.0039 19.9431 5.56421 63.1143 51.2139 0.701832 GPRESSAVG: 185480 66.0954 -66.6173 5.543 -53.4281 19.6453 1.33903 62.8658 53.6669 -1.44255 TIMING: 185480 CPU: 585.468, 0.00310039/step Wall: 585.468, 0.00310039/step, 0.270871 hours remaining, 235.277344 MB of memory in use. ENERGY: 185480 3953.0314 20505.4089 14780.6221 259.2705 -203007.6723 3068.0854 110.8562 0.0000 52252.8906 -108077.5071 300.2981 -160330.3978 -107719.6459 299.8416 -101.3957 -69.8082 764687.4296 27.9848 28.0994 PRESSURE: 185520 138.445 98.1786 64.7628 90.1029 59.0357 27.2537 135.361 179.683 46.6302 GPRESSURE: 185520 181.016 144.117 91.4912 26.1289 116.112 87.5171 170.57 133.017 48.7826 PRESSAVG: 185520 21.8366 100.966 -10.0441 115.207 -5.68332 22.0665 39.7825 143.134 -48.2798 GPRESSAVG: 185520 14.6217 105.451 -16.2116 117.243 1.03699 23.2492 44.917 141.463 -46.2075 TIMING: 185520 CPU: 585.591, 0.00308968/step Wall: 585.591, 0.00308968/step, 0.2699 hours remaining, 235.277344 MB of memory in use. ENERGY: 185520 4049.4915 20495.5056 14741.5788 247.2208 -202561.9052 2939.7998 107.6689 0.0000 52007.0848 -107973.5550 298.8854 -159980.6398 -107607.2281 299.4068 81.3702 115.3037 764379.2488 -10.7088 -10.1829 PRESSURE: 185560 97.8375 -39.9139 -318.083 -53.3953 -118.979 -134.316 -251.586 -12.708 -73.7964 GPRESSURE: 185560 99.5307 -55.6812 -353.379 -42.6287 -44.3594 -65.0545 -239.833 -19.9274 -73.3196 PRESSAVG: 185560 -3.8825 31.0592 -147.303 14.4704 -41.1272 -80.9913 -66.3723 56.8841 48.1725 GPRESSAVG: 185560 -0.168137 18.1335 -144.416 17.0047 -48.8424 -73.7252 -72.2225 51.1022 51.643 TIMING: 185560 CPU: 585.715, 0.00310068/step Wall: 585.715, 0.00310068/step, 0.270827 hours remaining, 235.277344 MB of memory in use. ENERGY: 185560 4061.1808 20276.5683 14773.6579 256.0785 -202301.6799 2547.3957 110.6926 0.0000 52327.5683 -107948.5379 300.7273 -160276.1062 -107581.1604 299.4931 -31.6461 -6.0494 765571.0414 1.0542 0.8775 PRESSURE: 185600 -145.942 -68.7506 -41.6334 -68.3921 -270.308 43.1834 8.21803 61.8445 186.751 GPRESSURE: 185600 -101.847 6.31836 50.9792 -50.1648 -169.849 -33.7263 3.6402 105.195 125.955 PRESSAVG: 185600 28.5072 -16.6016 -81.6893 -26.3767 -113.096 51.2921 -24.5199 124.884 72.1489 GPRESSAVG: 185600 24.674 -9.39611 -85.1003 -23.5653 -106.045 45.3572 -19.5348 126.119 68.623 TIMING: 185600 CPU: 585.84, 0.00310317/step Wall: 585.84, 0.00310317/step, 0.271011 hours remaining, 235.277344 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: 185600 4017.8547 20418.1571 14804.7101 249.7183 -202577.2014 2938.8385 116.3976 0.0000 52150.5840 -107880.9412 299.7101 -160031.5252 -107504.1529 299.9363 -76.4997 -48.5806 765312.8974 -4.1466 -4.2494 PRESSURE: 185640 -179.429 -126.169 30.3561 -136.895 169.803 -39.4881 57.5127 -121.603 88.4753 GPRESSURE: 185640 -57.8382 -72.6057 12.6685 -102.37 64.9362 -155.295 100.415 -92.0229 180.287 PRESSAVG: 185640 -19.833 -24.5312 -16.8703 -23.4374 90.8966 -51.755 16.3825 -80.5925 -68.8972 GPRESSAVG: 185640 -15.3969 -15.8703 -11.9757 -31.1821 78.2604 -52.5837 6.0231 -79.4156 -61.4527 TIMING: 185640 CPU: 585.964, 0.00311956/step Wall: 585.964, 0.00311956/step, 0.272407 hours remaining, 235.277344 MB of memory in use. ENERGY: 185640 3991.6018 20476.4077 14814.5589 239.1121 -202853.8806 2923.2624 124.9081 0.0000 52382.9590 -107901.0706 301.0456 -160284.0297 -107526.7288 300.2260 26.2831 62.4616 764386.2033 0.7221 0.4703 PRESSURE: 185680 153.059 186.312 123.384 101.413 213.323 284.928 130.128 215.071 504.037 GPRESSURE: 185680 128.129 161.123 106.668 113.053 325.79 388.41 149.413 141.274 493.071 PRESSAVG: 185680 -21.3226 33.7275 -73.2703 -10.2384 50.0167 63.993 -49.6221 -18.5356 49.6348 GPRESSAVG: 185680 -25.131 30.3831 -81.9816 0.365992 54.7738 71.78 -40.9873 -23.1078 47.335 TIMING: 185680 CPU: 586.089, 0.00311064/step Wall: 586.089, 0.00311064/step, 0.271593 hours remaining, 235.277344 MB of memory in use. ENERGY: 185680 4022.2312 20262.7233 14832.1158 245.7802 -203058.9778 3190.4465 118.5419 0.0000 52462.9831 -107924.1560 301.5055 -160387.1390 -107551.9012 300.5437 290.1397 315.6636 764260.9907 26.1097 25.6593 PRESSURE: 185720 -145.571 21.3538 117.89 -58.8531 62.2885 -129.279 72.7056 -196.609 -31.3945 GPRESSURE: 185720 -100.374 77.2719 104.655 -92.5039 30.4761 -127.953 66.1579 -133.038 50.7951 PRESSAVG: 185720 -100.664 93.6208 -5.93803 5.66451 97.7777 88.791 -25.0003 22.0594 -5.6548 GPRESSAVG: 185720 -97.0593 86.4019 -4.08967 -1.82408 98.8908 88.7441 -21.7816 36.3881 -8.40145 TIMING: 185720 CPU: 586.214, 0.00311919/step Wall: 586.214, 0.0031192/step, 0.272306 hours remaining, 235.277344 MB of memory in use. ENERGY: 185720 4078.6726 20535.3254 14765.5000 242.5629 -202806.3174 3089.8593 118.8637 0.0000 52053.8788 -107921.6547 299.1544 -159975.5335 -107559.2338 300.1171 -38.2256 -6.3677 765444.7548 -2.8472 -2.1900 PRESSURE: 185760 40.2072 30.4492 77.9434 -36.5858 221.539 54.9754 4.67724 -34.1173 770.73 GPRESSURE: 185760 14.0153 4.67818 134.308 39.6371 315.209 97.7631 56.6645 44.6414 765.411 PRESSAVG: 185760 -57.2883 161.645 116.261 89.972 114.733 87.297 47.1455 7.868 22.4982 GPRESSAVG: 185760 -60.7685 169.318 120.313 91.0887 117.353 83.2268 45.4098 -7.47573 23.4425 TIMING: 185760 CPU: 586.337, 0.00308199/step Wall: 586.337, 0.003082/step, 0.269024 hours remaining, 235.277344 MB of memory in use. ENERGY: 185760 4041.3826 20494.8844 14774.8616 236.6464 -203579.5312 3575.3157 115.8057 0.0000 52278.7298 -108061.9049 300.4466 -160340.6348 -107705.2072 299.8043 344.1587 364.8784 765252.6568 26.6477 26.6756 PRESSURE: 185800 -102.389 232.34 150.501 185.293 -60.4965 8.19545 69.0928 -49.8717 -62.0935 GPRESSURE: 185800 -0.762999 202.896 137.378 233.988 -116.744 -48.5586 -30.6787 -13.4152 -11.8745 PRESSAVG: 185800 -62.7071 178.186 82.0778 122.849 -10.7307 71.8122 0.476369 6.53465 -40.6648 GPRESSAVG: 185800 -58.1635 173.978 86.4689 121.823 -10.1724 73.9248 0.390045 11.0351 -46.0986 TIMING: 185800 CPU: 586.46, 0.00308183/step Wall: 586.46, 0.00308183/step, 0.268976 hours remaining, 235.277344 MB of memory in use. ENERGY: 185800 4062.5433 20489.2617 14797.1171 239.4424 -202950.6547 3105.9161 116.6757 0.0000 52123.1895 -108016.5090 299.5527 -160139.6985 -107645.2219 300.0265 -74.9932 -43.1272 767377.8323 -38.0342 -38.1448 PRESSURE: 185840 -51.3496 157.503 112.822 157.911 -0.452589 241.443 13.1079 189.907 -319.777 GPRESSURE: 185840 -84.5887 176.56 202.766 182.397 66.4043 156.376 31.2806 149.155 -282.092 PRESSAVG: 185840 -70.3862 18.9451 72.4729 -4.55004 56.5826 54.1987 -6.78917 -15.4332 17.3213 GPRESSAVG: 185840 -68.0513 23.1555 61.5343 -0.0986484 53.5446 51.5017 -2.81146 -17.965 17.9092 TIMING: 185840 CPU: 586.584, 0.0030862/step Wall: 586.584, 0.0030862/step, 0.269322 hours remaining, 235.277344 MB of memory in use. ENERGY: 185840 4075.7176 20730.5220 14729.8667 263.8180 -202815.4748 2879.6579 116.7353 0.0000 52098.5903 -107920.5669 299.4113 -160019.1572 -107562.0429 299.4834 -123.8596 -100.0923 765070.9259 1.1726 1.1342 PRESSURE: 185880 -140.306 66.0048 232.715 78.7315 -280.715 173.847 162.56 240.131 104.809 GPRESSURE: 185880 -96.5976 36.7422 294.102 -17.1946 -281.445 70.5373 75.0286 266.303 150.266 PRESSAVG: 185880 16.0558 6.15686 128.837 15.1998 27.7059 21.0664 38.4774 25.1608 56.1541 GPRESSAVG: 185880 12.5166 0.775274 134.018 7.59061 28.0967 23.7548 38.1251 27.9483 58.6976 TIMING: 185880 CPU: 586.707, 0.00308485/step Wall: 586.707, 0.00308485/step, 0.26917 hours remaining, 235.277344 MB of memory in use. ENERGY: 185880 4015.0621 20586.5403 14778.4012 244.1219 -202527.6449 2605.0903 114.6773 0.0000 52235.6789 -107948.0729 300.1992 -160183.7518 -107591.9942 300.0139 -105.4040 -75.9254 764686.4652 33.3053 33.1036 PRESSURE: 185920 -5.93408 26.251 64.3581 39.2634 -323.491 -71.3915 2.30121 46.9656 -213.106 GPRESSURE: 185920 -143.671 44.7848 116.206 148.636 -268.367 -70.1048 -8.2221 8.11347 -65.3825 PRESSAVG: 185920 51.991 5.85926 183.433 22.0103 -0.189625 -50.1586 122.529 61.9459 -9.28579 GPRESSAVG: 185920 50.3054 5.43774 181.03 29.2386 -1.05915 -50.5981 113.592 61.8205 -5.71868 TIMING: 185920 CPU: 586.831, 0.00310124/step Wall: 586.831, 0.00310125/step, 0.270566 hours remaining, 235.277344 MB of memory in use. ENERGY: 185920 4070.3446 20691.0301 14809.0253 247.0626 -202335.3279 2503.3618 116.4460 0.0000 51896.8545 -108001.2030 298.2519 -159898.0575 -107645.2838 300.0429 -180.8434 -159.1403 765374.1316 14.1719 14.5092 PRESSURE: 185960 270.492 -9.87124 362.772 -28.8834 330.816 103.124 293.566 200.218 92.599 GPRESSURE: 185960 401.321 -12.1808 212.922 -4.14403 237.622 66.4464 145.082 176.96 151.36 PRESSAVG: 185960 -92.69 -46.6828 60.7406 -49.7397 64.6686 -1.20815 -7.00681 106.192 -22.8894 GPRESSAVG: 185960 -92.486 -42.8062 59.8059 -50.2129 68.8012 -9.6018 -5.297 109.622 -26.7662 TIMING: 185960 CPU: 586.956, 0.00312078/step Wall: 586.956, 0.00312078/step, 0.272236 hours remaining, 235.277344 MB of memory in use. ENERGY: 185960 3930.6932 20602.3517 14772.8142 245.8899 -202711.6374 2888.5516 123.7400 0.0000 52191.2034 -107956.3935 299.9436 -160147.5969 -107591.9801 299.8648 231.3023 263.4341 764714.7636 -16.9702 -16.8170 PRESSURE: 186000 87.8451 0.643875 -218.462 -42.6599 -46.2483 25.1048 -265.148 84.0195 101.507 GPRESSURE: 186000 141.446 -30.8765 -101.412 -105.379 30.0224 -32.3392 -224.473 62.4524 64.0923 PRESSAVG: 186000 -45.6212 28.4961 89.6793 -11.013 78.6109 -1.90711 34.1621 83.4397 19.1532 GPRESSAVG: 186000 -39.1367 19.6985 96.217 -14.1725 71.2126 12.9476 41.1614 82.8277 22.2298 TIMING: 186000 CPU: 587.083, 0.00318511/step Wall: 587.083, 0.00318511/step, 0.277812 hours remaining, 235.277344 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: 186000 3995.1850 20505.6813 14737.0536 249.7908 -202672.4100 2873.5388 117.2649 0.0000 52194.9826 -107998.9129 299.9653 -160193.8955 -107648.0636 299.8146 47.7013 78.5203 765272.9124 17.3810 18.1019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186040 133.795 43.0608 -1.23125 7.00806 32.7581 100.9 -21.7412 161.315 -260.919 GPRESSURE: 186040 148.893 135.375 38.1332 34.4871 75.9617 118.59 -95.4528 86.6793 -239.28 PRESSAVG: 186040 -15.4272 13.4978 95.4106 -29.4144 26.8232 29.7657 61.6508 77.8406 -80.878 GPRESSAVG: 186040 -23.9911 24.9405 89.8163 -31.1545 31.0716 15.3375 47.8185 88.041 -78.3159 TIMING: 186040 CPU: 587.299, 0.00539446/step Wall: 587.299, 0.00539447/step, 0.470457 hours remaining, 235.277344 MB of memory in use. ENERGY: 186040 3976.7727 20669.8791 14740.4238 235.8767 -202671.3040 2673.7145 121.9681 0.0000 52236.7727 -108015.8964 300.2055 -160252.6691 -107653.4784 300.0302 -31.4553 -4.8083 764868.1949 -23.1607 -23.7451 PRESSURE: 186080 -220.94 -25.7685 120.196 -69.0491 -411.117 107.545 107.448 107.712 -50.1741 GPRESSURE: 186080 -251.666 -24.636 143.955 74.0903 -326.75 104.6 53.1229 106.376 -25.2788 PRESSAVG: 186080 0.929212 116.476 -42.1074 75.4286 -18.4961 -105.293 -55.5628 -68.1077 -5.07973 GPRESSAVG: 186080 4.76696 115.12 -42.6815 79.2549 -20.2102 -99.6038 -48.9131 -82.6748 -7.45819 TIMING: 186080 CPU: 587.422, 0.0030843/step Wall: 587.422, 0.0030843/step, 0.268951 hours remaining, 235.277344 MB of memory in use. ENERGY: 186080 4096.7197 20540.7186 14742.1188 248.9244 -202737.4485 2855.3703 120.3353 0.0000 51962.0365 -108171.2251 298.6265 -160133.2615 -107812.3811 300.1734 -227.4102 -201.2315 765726.2749 -7.5489 -7.6338 PRESSURE: 186120 -303.477 139.832 -339.602 147.591 -167.43 150.883 -296.168 53.9644 -439.873 GPRESSURE: 186120 -249.787 161.072 -313.575 170.968 -202.544 71.8467 -202.836 113.376 -373.566 PRESSAVG: 186120 -19.9347 65.1227 -38.1378 46.6346 -43.2328 -20.0368 -20.4543 -69.3902 -73.5418 GPRESSAVG: 186120 -28.5161 69.0215 -32.6945 35.4233 -40.8792 -20.6757 -10.5684 -59.4653 -67.057 TIMING: 186120 CPU: 587.546, 0.00308734/step Wall: 587.546, 0.00308734/step, 0.269182 hours remaining, 235.277344 MB of memory in use. ENERGY: 186120 4025.4738 20404.5555 14755.4998 249.4898 -202329.7739 2705.4220 121.6248 0.0000 51902.1343 -108165.5739 298.2823 -160067.7082 -107804.7959 299.3544 -303.5931 -275.2987 766546.8298 -45.5698 -45.4841 PRESSURE: 186160 -205.677 91.3407 -123.462 81.3055 -255.134 18.2595 -81.8518 -42.7445 -238.849 GPRESSURE: 186160 -130.066 6.5529 -101.682 67.0103 -234.207 -73.0509 -11.9533 199.24 -238.911 PRESSAVG: 186160 109.558 72.5731 -127.771 72.1941 -89.7961 110.297 -74.2025 15.5122 64.0187 GPRESSAVG: 186160 118.685 55.7296 -139.936 90.9519 -92.2251 109.798 -72.8197 18.2553 58.2847 TIMING: 186160 CPU: 587.669, 0.00308373/step Wall: 587.669, 0.00308372/step, 0.268832 hours remaining, 235.277344 MB of memory in use. ENERGY: 186160 3984.7778 20344.4531 14818.0167 243.1042 -202472.3777 2932.5737 122.6588 0.0000 51949.1519 -108077.6415 298.5525 -160026.7934 -107710.6434 298.9866 -233.2201 -201.0613 765871.2078 27.9270 28.2481 PRESSURE: 186200 386.772 235.812 71.1533 254.525 -91.2004 6.56043 58.7316 62.8276 6.91656 GPRESSURE: 186200 443.159 341.538 116.535 189.214 -129.435 -7.83623 23.7443 47.4553 60.1299 PRESSAVG: 186200 95.5389 82.8879 41.7342 83.0817 3.97926 57.9961 63.6324 63.0986 -12.0325 GPRESSAVG: 186200 90.4413 95.1799 49.3234 73.8272 11.9382 63.4443 61.2345 53.6893 -14.6004 TIMING: 186200 CPU: 587.793, 0.00308889/step Wall: 587.793, 0.00308888/step, 0.269248 hours remaining, 235.277344 MB of memory in use. ENERGY: 186200 4020.8618 20419.4665 14737.4067 256.6451 -202879.7370 3092.5501 129.1041 0.0000 52179.7902 -108043.9124 299.8780 -160223.7026 -107687.7658 299.5584 100.8294 124.6178 765396.3284 29.1619 29.2597 PRESSURE: 186240 -32.7943 178.951 236.494 197.189 393 -96.8452 127.523 27.5829 -281.264 GPRESSURE: 186240 -2.38665 69.2011 222.079 196.496 399.205 -101.114 122.828 9.72721 -234.76 PRESSAVG: 186240 -8.29837 71.6417 122.083 98.8453 -14.8278 -10.6107 51.4887 73.3869 69.4572 GPRESSAVG: 186240 -6.13719 64.1695 124.966 109.069 -23.6352 -19.8261 47.8643 70.8362 74.9027 TIMING: 186240 CPU: 587.918, 0.00312322/step Wall: 587.918, 0.00312322/step, 0.272206 hours remaining, 235.277344 MB of memory in use. ENERGY: 186240 3966.3943 20697.2544 14701.9423 243.0842 -202475.0912 2787.7758 127.4344 0.0000 51923.5906 -108027.6152 298.4056 -159951.2058 -107671.7679 299.1775 26.3137 54.0195 765266.3534 15.4437 15.0434 PRESSURE: 186280 -65.6494 31.9574 231.717 42.8541 -94.9741 -201.946 157.702 -68.1304 111.145 GPRESSURE: 186280 -84.2292 25.8914 262.996 71.3591 -81.3525 -348.976 83.3149 4.94501 205.957 PRESSAVG: 186280 -78.409 19.3268 215.751 39.6703 117.542 -232.229 114.709 -104.849 -12.8379 GPRESSAVG: 186280 -73.7353 27.6816 208.563 25.5845 115.879 -230.698 114.147 -102.893 -15.7229 TIMING: 186280 CPU: 588.041, 0.00308412/step Wall: 588.041, 0.00308412/step, 0.268764 hours remaining, 235.292969 MB of memory in use. ENERGY: 186280 3914.5777 20544.7528 14795.1554 236.2146 -202720.2482 3065.8785 115.4712 0.0000 52048.1831 -108000.0150 299.1216 -160048.1981 -107632.9427 299.4390 -16.4927 13.4585 765782.0347 8.7651 8.8069 PRESSURE: 186320 -372.812 -69.523 -159.325 -87.8115 102.298 -139.05 -198.437 -34.1975 -153.91 GPRESSURE: 186320 -353.991 -45.9782 -152.065 -13.5114 120.277 -115.78 -216.214 9.99841 -120.335 PRESSAVG: 186320 -82.1337 50.9832 89.4244 41.3078 13.2666 -160.341 27.4615 -28.4585 -4.68607 GPRESSAVG: 186320 -90.6512 54.0431 91.6786 45.9118 21.8759 -156.513 20.3554 -18.5242 -4.11291 TIMING: 186320 CPU: 588.165, 0.0030917/step Wall: 588.165, 0.0030917/step, 0.26939 hours remaining, 235.292969 MB of memory in use. ENERGY: 186320 4001.3022 20551.5005 14744.1631 263.9374 -202574.1438 2713.1270 111.2930 0.0000 52190.6319 -107998.1887 299.9403 -160188.8207 -107623.0070 299.9502 -141.4747 -118.0163 766723.6391 -24.5177 -24.2961 PRESSURE: 186360 168.629 -16.4722 -119.041 -61.9224 3.90629 -181.393 23.8373 -177.885 222.798 GPRESSURE: 186360 194.522 -109.949 -149.8 -120.528 58.1936 -236.556 -48.2191 -226.045 248.266 PRESSAVG: 186360 16.9237 46.4605 6.13221 17.5236 42.7322 -23.7427 65.9593 37.1902 55.9322 GPRESSAVG: 186360 22.6167 38.9926 10.996 15.6228 41.4967 -28.2622 72.226 31.5904 50.0611 TIMING: 186360 CPU: 588.288, 0.00308426/step Wall: 588.288, 0.00308426/step, 0.268708 hours remaining, 235.292969 MB of memory in use. ENERGY: 186360 3889.9741 20588.5312 14728.0924 253.6692 -202705.5011 2926.5860 110.3873 0.0000 52194.5533 -108013.7076 299.9628 -160208.2609 -107631.3923 300.0470 131.7775 166.9938 764943.6452 38.5293 38.0582 PRESSURE: 186400 197.818 -113.864 -39.3792 -165.732 288.295 134.444 100.827 145.033 -448.181 GPRESSURE: 186400 251.551 -171.412 -106.228 -111.615 227.099 184.087 71.746 251.029 -364.746 PRESSAVG: 186400 118.805 30.1869 -221.116 -25.3038 76.17 32.8446 -74.5709 27.7502 -2.48004 GPRESSAVG: 186400 115.921 24.9548 -227.279 -21.7336 74.2832 39.6192 -69.4733 27.1852 1.66471 TIMING: 186400 CPU: 588.411, 0.00308514/step Wall: 588.411, 0.00308514/step, 0.26875 hours remaining, 235.292969 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: 186400 4021.2801 20522.3816 14696.4054 231.7265 -202545.4105 2737.6164 111.7069 0.0000 52226.4755 -107997.8180 300.1463 -160224.2936 -107629.1326 299.9518 12.6439 37.9678 764923.8879 64.1648 63.9562 PRESSURE: 186440 -26.3286 155.548 14.8497 106.011 -26.8045 108.772 100.026 67.7151 739.873 GPRESSURE: 186440 81.6524 185.067 6.3383 49.0767 4.54822 70.496 171.118 44.7078 668.028 PRESSAVG: 186440 -65.0823 84.2259 -98.7144 32.9781 67.9973 -4.64986 20.735 -18.9854 25.2773 GPRESSAVG: 186440 -63.3141 87.3078 -97.4377 27.1298 68.8439 -2.96635 18.2046 -27.4948 23.7648 TIMING: 186440 CPU: 588.535, 0.00309818/step Wall: 588.535, 0.00309818/step, 0.269851 hours remaining, 235.292969 MB of memory in use. ENERGY: 186440 4001.9940 20481.6905 14706.4610 243.3921 -202551.2816 2918.6702 108.6521 0.0000 52164.1942 -107926.2275 299.7883 -160090.4217 -107565.8480 299.5333 228.9133 251.4097 765301.5974 9.3974 9.7649 PRESSURE: 186480 61.0498 64.1532 10.0916 36.208 251.489 -18.6818 22.0345 -57.938 -17.7315 GPRESSURE: 186480 92.3148 131.463 67.1603 146.415 283.306 57.6597 -4.76795 -21.0773 -3.25104 PRESSAVG: 186480 -40.9717 71.6049 -39.9378 27.2562 153.089 85.5276 1.99304 44.9958 1.6062 GPRESSAVG: 186480 -35.2068 75.1756 -39.349 43.484 145.69 78.2103 10.1408 51.0348 2.49144 TIMING: 186480 CPU: 588.66, 0.00311167/step Wall: 588.66, 0.00311168/step, 0.270993 hours remaining, 235.292969 MB of memory in use. ENERGY: 186480 4009.8488 20627.9924 14708.3506 248.1177 -202711.1275 2985.4343 127.9226 0.0000 52155.5526 -107847.9086 299.7387 -160003.4612 -107486.6150 299.4556 98.2692 124.1232 765254.2925 37.9079 37.6582 PRESSURE: 186520 -197.558 2.32057 24.5628 -5.54374 135.236 -107.524 -25.8297 -129.269 262.542 GPRESSURE: 186520 -268.325 -58.9202 -13.1149 31.0651 246.57 -100.64 -139.795 -98.0878 306.127 PRESSAVG: 186520 -115.031 47.4899 10.3721 33.5665 44.369 -53.5452 -14.6969 -79.2006 50.5875 GPRESSAVG: 186520 -120.392 45.9978 14.2401 19.1886 55.5394 -50.9816 -27.8908 -86.9534 43.3566 TIMING: 186520 CPU: 588.784, 0.00309228/step Wall: 588.784, 0.00309228/step, 0.269269 hours remaining, 235.292969 MB of memory in use. ENERGY: 186520 4036.0491 20471.3568 14685.8946 225.0889 -202466.9190 2857.8274 127.9852 0.0000 52187.4042 -107875.3128 299.9217 -160062.7169 -107515.6032 299.9571 66.7401 94.7906 766062.0185 -6.6916 -7.1653 PRESSURE: 186560 -116.602 68.7019 -130.236 51.0064 94.7236 -200.703 -166.213 -146.951 286.24 GPRESSURE: 186560 -54.3509 16.5959 -155.439 53.3822 100.201 -239.881 -150.487 -163.016 307.059 PRESSAVG: 186560 -57.937 57.8635 40.8765 44.0526 110.908 -41.1624 -1.9206 -25.8257 -27.6703 GPRESSAVG: 186560 -56.1163 53.8597 44.2791 46.9532 103.737 -38.6811 -4.05888 -8.21568 -23.0536 TIMING: 186560 CPU: 588.908, 0.00310111/step Wall: 588.908, 0.00310112/step, 0.270004 hours remaining, 235.292969 MB of memory in use. ENERGY: 186560 4081.2371 20505.2023 14758.3237 228.5238 -202518.3385 2804.4675 114.7518 0.0000 52170.1687 -107855.6636 299.8227 -160025.8324 -107483.8599 299.9878 88.1205 117.6366 766350.1046 8.4334 8.1891 PRESSURE: 186600 225.367 -98.1973 -92.1335 -130.597 -60.0608 128.48 -115.592 301.332 -299.844 GPRESSURE: 186600 183.859 -20.7426 -142.202 -162.328 -30.2868 179.071 -8.83208 235.922 -217.178 PRESSAVG: 186600 -46.6265 19.5305 -137.497 -5.46433 -33.6551 -28.5693 -170.868 86.8685 11.6383 GPRESSAVG: 186600 -43.4075 22.9063 -149.627 -2.78091 -35.9631 -32.2688 -153.869 78.9716 12.3428 TIMING: 186600 CPU: 589.032, 0.00312054/step Wall: 589.032, 0.00312054/step, 0.271661 hours remaining, 235.292969 MB of memory in use. ENERGY: 186600 3942.8237 20707.8826 14771.9793 247.7767 -202425.6428 2612.6587 113.3471 0.0000 52180.7958 -107848.3788 299.8838 -160029.1746 -107499.6755 299.8317 -44.8462 -21.2019 765783.8530 -22.8811 -22.3426 PRESSURE: 186640 -189.942 -174.246 -114.177 -178.701 150.413 -278.535 -94.6628 -95.3528 -79.1237 GPRESSURE: 186640 -128.199 -332.341 -79.2053 -143.06 101.687 -228.152 56.4859 -29.0474 -28.0933 PRESSAVG: 186640 -83.1453 -10.7028 73.7708 -34.9407 -2.89707 -62.8912 68.6276 129.501 -31.4215 GPRESSAVG: 186640 -91.8712 -13.8926 78.5129 -46.0496 2.80309 -48.6615 58.5318 127.948 -28.5921 TIMING: 186640 CPU: 589.157, 0.0031074/step Wall: 589.157, 0.0031074/step, 0.270481 hours remaining, 235.292969 MB of memory in use. ENERGY: 186640 3994.0634 20569.2628 14766.6898 257.9621 -202503.5740 2755.7716 117.2565 0.0000 52277.6839 -107764.8839 300.4406 -160042.5678 -107397.6563 300.1956 -39.5511 -18.2020 767206.5723 -39.1546 -39.2201 PRESSURE: 186680 52.264 -152.57 -173.457 -135.889 -256.464 -68.0595 -123.901 75.375 51.4277 GPRESSURE: 186680 64.7585 -69.4902 -273.22 -28.8944 -219.039 -111.197 22.1753 132.404 95.693 PRESSAVG: 186680 -35.6077 -66.2062 -27.1261 -52.8315 46.2886 -72.7813 10.9153 85.0804 -19.0141 GPRESSAVG: 186680 -28.1667 -58.76 -22.9735 -47.4753 43.5208 -80.2728 12.0719 78.7963 -22.2317 TIMING: 186680 CPU: 589.28, 0.0030784/step Wall: 589.28, 0.00307841/step, 0.267924 hours remaining, 235.292969 MB of memory in use. ENERGY: 186680 4120.1473 20488.7076 14715.0456 230.8176 -202496.7529 2867.4557 113.5680 0.0000 52095.4622 -107865.5489 299.3933 -159961.0111 -107508.4629 299.8021 -50.9242 -19.5291 767207.2067 -2.7778 -2.2925 PRESSURE: 186720 -133.514 144.865 -103.954 171.349 164.708 -165.305 -76.7139 -43.6461 -308.381 GPRESSURE: 186720 -71.2408 26.046 -181.15 142.814 170.221 -148.573 14.9561 -42.8945 -307.186 PRESSAVG: 186720 -57.0205 -16.4314 -61.1074 11.8037 -14.1749 -162.08 -16.6387 -26.1243 8.02494 GPRESSAVG: 186720 -62.5773 -17.1719 -60.6432 23.1673 -16.1345 -164.189 -19.5464 -13.0402 13.707 TIMING: 186720 CPU: 589.402, 0.00306569/step Wall: 589.402, 0.00306569/step, 0.266783 hours remaining, 235.292969 MB of memory in use. ENERGY: 186720 4062.4508 20500.8927 14745.0530 233.7859 -202322.2829 2734.6438 109.5106 0.0000 52128.8963 -107807.0498 299.5855 -159935.9461 -107441.3183 299.3165 -92.3956 -69.4018 765720.6089 -21.0568 -21.6683 PRESSURE: 186760 -201.445 -142.391 -79.8308 -119.322 -143.802 -260.562 -43.0005 -165.708 -233.68 GPRESSURE: 186760 -228.452 -40.9611 -87.9162 -15.7701 -129.323 -174.095 8.12174 -213.475 -130.789 PRESSAVG: 186760 -106.655 22.6277 -28.0348 50.571 164.456 -188.525 5.96635 -82.4407 5.45507 GPRESSAVG: 186760 -108.193 25.1438 -33.4823 37.4822 167.051 -186.226 18.4266 -88.7663 5.08513 TIMING: 186760 CPU: 589.526, 0.00309121/step Wall: 589.526, 0.00309121/step, 0.26897 hours remaining, 235.292969 MB of memory in use. ENERGY: 186760 4050.7116 20666.1190 14706.9955 251.3062 -202432.7157 2742.9179 110.3665 0.0000 52074.2020 -107830.0970 299.2712 -159904.2990 -107468.0700 299.8876 -192.9755 -162.8546 764794.7741 21.0855 21.3144 PRESSURE: 186800 -208.026 160.465 118.234 116.898 42.2672 -283.774 134.254 -304.812 -168.911 GPRESSURE: 186800 -161.007 101.934 137.314 81.3301 115.047 -314.458 3.80114 -267.32 -226.634 PRESSAVG: 186800 -61.6394 46.2303 -73.3194 32.9202 157.846 -186.091 -46.4268 -143.038 6.34695 GPRESSAVG: 186800 -59.8668 44.6758 -64.6071 32.6252 161.534 -181.243 -61.1302 -142.799 1.70436 TIMING: 186800 CPU: 589.65, 0.00309514/step Wall: 589.65, 0.00309515/step, 0.269278 hours remaining, 235.292969 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: 186800 4052.8606 20391.3945 14755.3602 247.3483 -202527.3885 2729.7819 113.9473 0.0000 52338.1020 -107898.5937 300.7878 -160236.6957 -107527.7405 300.2496 -111.5565 -90.8647 765083.4795 34.1844 34.4573 PRESSURE: 186840 -165.175 -30.7018 -402.892 -62.5884 -229.718 -87.497 -363.602 -203.306 -73.8778 GPRESSURE: 186840 -127.262 23.8722 -415.072 -178.461 -159.449 -31.6021 -326.506 -155.478 -95.4655 PRESSAVG: 186840 5.09382 91.2073 -29.6942 49.9263 -20.9722 -3.61521 0.650325 -88.628 43.9674 GPRESSAVG: 186840 7.23011 84.4992 -38.5929 52.5916 -23.9617 -13.541 8.84677 -97.3499 43.6704 TIMING: 186840 CPU: 589.773, 0.00308637/step Wall: 589.773, 0.00308637/step, 0.26848 hours remaining, 235.292969 MB of memory in use. ENERGY: 186840 4042.4832 20456.1856 14745.6886 235.0375 -202495.7476 2794.3079 113.6426 0.0000 52201.9977 -107906.4046 300.0056 -160108.4022 -107547.8502 299.9433 -156.2570 -127.3919 765195.3631 9.3630 8.9796 PRESSURE: 186880 -344.962 134.201 -182.081 130.101 -53.716 57.2619 -125.638 -28.806 -146.246 GPRESSURE: 186880 -325.255 68.4715 -155.91 194.849 -60.0357 80.4887 -108.076 -30.6969 -86.3688 PRESSAVG: 186880 -69.0682 45.5415 14.6366 30.4312 77.7141 2.15177 57.0298 -96.1463 46.0535 GPRESSAVG: 186880 -69.3494 50.9069 21.6119 36.3708 73.3983 -1.10651 47.8201 -84.6526 49.9512 TIMING: 186880 CPU: 589.898, 0.00311967/step Wall: 589.898, 0.00311967/step, 0.271342 hours remaining, 235.292969 MB of memory in use. ENERGY: 186880 4045.1531 20465.8595 14737.6949 238.7185 -202185.3115 2593.6692 123.9942 0.0000 52041.3899 -107938.8322 299.0826 -159980.2221 -107577.9476 299.1352 -181.6416 -157.2200 764459.0534 18.2331 18.0000 PRESSURE: 186920 -318.261 -46.2848 -155.463 -57.5121 -308.705 166.667 -104.068 151.02 -143.271 GPRESSURE: 186920 -356.486 -102.202 -252.165 -7.66161 -289.988 198.697 -155.849 118.952 -28.5908 PRESSAVG: 186920 5.20489 -23.606 -181.323 -32.1827 -42.3748 72.4183 -136.542 27.9588 -3.28653 GPRESSAVG: 186920 0.874437 -14.5287 -190.115 -43.101 -36.8183 74.3406 -128.001 19.9376 -5.23118 TIMING: 186920 CPU: 590.022, 0.00308608/step Wall: 590.022, 0.00308608/step, 0.268387 hours remaining, 235.292969 MB of memory in use. ENERGY: 186920 4057.0535 20520.0603 14796.4969 245.4090 -202303.5420 2549.9859 116.3438 0.0000 52017.6191 -108000.5735 298.9460 -160018.1927 -107641.7536 299.6034 -256.7456 -225.0215 764125.5445 -13.4855 -13.7250 PRESSURE: 186960 259.25 224.895 94.6454 235.159 193.008 -13.6489 115.547 85.9543 226.352 GPRESSURE: 186960 276.894 231.031 67.0629 267.036 195.526 7.19836 109.46 79.5539 279.772 PRESSAVG: 186960 -55.4914 84.5794 30.4708 94.983 115.658 10.6696 71.0051 45.6918 -1.42593 GPRESSAVG: 186960 -48.2411 78.0781 29.6203 99.8789 107.296 21.361 68.5611 47.9702 0.73315 TIMING: 186960 CPU: 590.145, 0.00309555/step Wall: 590.145, 0.00309555/step, 0.269175 hours remaining, 235.292969 MB of memory in use. ENERGY: 186960 4089.1205 20612.4985 14734.1350 242.5374 -202835.5357 3034.8232 122.3108 0.0000 52042.9786 -107957.1316 299.0917 -160000.1103 -107594.1610 299.7836 226.2032 250.7308 762419.7551 19.5804 19.9295 PRESSURE: 187000 240.473 171.045 -239.586 154.648 297.625 -280.851 -243.837 -146.486 -257.344 GPRESSURE: 187000 213.492 147.992 -161.295 -11.8228 326.656 -260.455 -286.805 -105.642 -182.829 PRESSAVG: 187000 68.2475 61.5303 -50.111 53.0081 -31.6628 -76.4718 -39.5446 40.8469 12.4347 GPRESSAVG: 187000 62.1325 66.5925 -47.3656 55.3092 -23.9598 -88.3591 -32.8635 42.8185 9.02656 TIMING: 187000 CPU: 590.271, 0.00314924/step Wall: 590.271, 0.00314924/step, 0.273809 hours remaining, 235.292969 MB of memory in use. ENERGY: 187000 4003.2184 20517.6028 14704.0596 253.5037 -202866.4979 2997.2701 118.7018 0.0000 52278.1210 -107994.0206 300.4431 -160272.1415 -107643.2215 300.7481 93.5845 119.1063 762667.1474 16.3398 15.7331 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 -3.4791 -212.013 -139.578 -170.588 215.286 -115.245 -234.445 62.1536 -87.6711 GPRESSURE: 187040 71.4444 -81.5862 -190.632 -125.077 224.429 -134.629 -158.717 70.073 -85.6797 PRESSAVG: 187040 42.1219 -20.8288 -53.4246 -6.41413 43.5181 -102.659 -92.2052 61.0999 -18.71 GPRESSAVG: 187040 43.3023 -26.9435 -50.7554 -11.2442 39.6517 -102.668 -100.778 62.6687 -16.1818 TIMING: 187040 CPU: 590.498, 0.00567417/step Wall: 590.498, 0.00567417/step, 0.493274 hours remaining, 235.292969 MB of memory in use. ENERGY: 187040 4042.2219 20540.2204 14714.8946 236.3758 -202579.3998 2811.0298 121.2268 0.0000 52071.5063 -108041.9242 299.2557 -160113.4305 -107688.0044 300.2074 41.3784 70.0644 762812.7691 22.3100 22.2574 PRESSURE: 187080 -358.911 60.547 238.142 151.357 -81.073 -413.018 58.4302 -230.777 -497.46 GPRESSURE: 187080 -346.095 2.2163 282.298 197.066 -58.0296 -370.939 42.9486 -127.139 -467.452 PRESSAVG: 187080 6.06192 -110.934 149.898 -42.9184 81.0018 -176.225 -0.236256 2.99522 31.7091 GPRESSAVG: 187080 9.402 -106.665 148.061 -33.7705 80.8363 -173.191 -7.51835 8.54378 27.8325 TIMING: 187080 CPU: 590.622, 0.00309664/step Wall: 590.622, 0.00309664/step, 0.269167 hours remaining, 235.292969 MB of memory in use. ENERGY: 187080 3999.5178 20690.1615 14737.0798 236.6121 -202287.6887 2382.7906 125.4839 0.0000 52049.7949 -108066.2481 299.1309 -160116.0430 -107699.6775 300.0628 -312.4815 -290.5254 764826.4356 39.5910 39.3569 PRESSURE: 187120 -106.265 125.405 313.325 217.024 -95.6595 79.3841 149.434 179.469 197.337 GPRESSURE: 187120 -77.5223 201.307 356.09 286.541 -27.3093 45.2372 83.7764 133.078 190.327 PRESSAVG: 187120 37.369 -6.20379 212.837 85.1013 32.6642 -109.694 34.6093 37.632 -73.6619 GPRESSAVG: 187120 37.374 -13.4823 202.521 80.5994 33.4793 -114.331 40.1877 30.8969 -72.8874 TIMING: 187120 CPU: 590.746, 0.0030979/step Wall: 590.746, 0.0030979/step, 0.269242 hours remaining, 235.292969 MB of memory in use. ENERGY: 187120 3994.0983 20371.7527 14736.0244 247.8420 -202730.8449 2844.9518 121.9429 0.0000 52288.5992 -108125.6336 300.5033 -160414.2328 -107757.1244 299.8357 -1.5293 28.4985 764123.8896 -1.2096 -0.6780 PRESSURE: 187160 -102.764 170.477 213.541 230.429 185.501 -87.6057 118.754 -24.0759 51.8259 GPRESSURE: 187160 -35.7739 149.168 240.978 145.906 121.067 -77.8885 77.6398 -12.3511 118.964 PRESSAVG: 187160 -26.6734 -36.7976 62.2556 40.9259 18.4382 -60.1502 -72.3215 12.5478 -38.5633 GPRESSAVG: 187160 -24.2361 -32.2953 78.0087 46.37 14.6442 -52.5874 -58.4533 16.4924 -36.5799 TIMING: 187160 CPU: 590.87, 0.00309975/step Wall: 590.87, 0.00309975/step, 0.269368 hours remaining, 235.292969 MB of memory in use. ENERGY: 187160 4000.2424 20425.3609 14713.0532 241.1528 -202502.5518 2676.8044 119.2920 0.0000 52287.6676 -108038.9785 300.4979 -160326.6461 -107671.5773 299.8762 44.8544 68.0857 763897.7719 -15.5995 -15.3906 PRESSURE: 187200 -127.688 -299.158 70.8656 -251.74 80.5687 49.9713 45.2513 46.1483 393.011 GPRESSURE: 187200 -79.8659 -322.479 14.1981 -207.941 197.574 98.22 198.447 0.128416 307.269 PRESSAVG: 187200 18.5017 -44.6684 171.826 7.92563 44.647 -5.02113 107.036 24.0981 23.0633 GPRESSAVG: 187200 12.1011 -43.1541 173.352 0.609481 55.2326 -13.4708 96.5232 17.0978 18.3216 TIMING: 187200 CPU: 590.994, 0.00309801/step Wall: 590.994, 0.00309802/step, 0.269183 hours remaining, 235.292969 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: 187200 4028.1852 20165.6624 14722.0281 232.5849 -202695.8321 2923.6403 107.9388 0.0000 52548.4639 -107967.3286 301.9967 -160515.7925 -107596.7314 299.7505 115.2972 141.6593 763486.8967 28.7373 28.5518 PRESSURE: 187240 163.511 74.0709 51.777 96.0718 14.997 86.5742 32.2595 115.694 285.775 GPRESSURE: 187240 257.167 39.579 -11.3106 94.8135 -15.3005 92.9712 109.526 265.054 279.766 PRESSAVG: 187240 -15.4265 -82.1961 -15.2061 -39.3016 10.1605 144.695 -23.2425 146.088 96.531 GPRESSAVG: 187240 -9.12287 -91.6683 -19.476 -36.8948 -1.56809 147.399 -20.6836 148.632 102.753 TIMING: 187240 CPU: 591.118, 0.0030891/step Wall: 591.118, 0.0030891/step, 0.268374 hours remaining, 235.292969 MB of memory in use. ENERGY: 187240 3952.9244 20599.4395 14726.8298 245.7710 -202718.6368 2934.7256 106.8969 0.0000 52138.7756 -108013.2740 299.6423 -160152.0495 -107656.2280 300.1564 154.7609 173.8777 762561.5701 30.4217 30.6873 PRESSURE: 187280 10.3585 10.9356 -23.5457 -73.2025 -17.5193 -291.965 -35.033 -205.945 -526.941 GPRESSURE: 187280 9.24169 -6.37944 18.6609 -44.7314 53.8889 -273.613 -163.171 -94.7921 -498.914 PRESSAVG: 187280 69.1162 -47.1019 -23.0149 -80.2515 -15.7502 27.4328 -42.7372 94.1454 -7.92012 GPRESSAVG: 187280 65.4885 -39.2074 -22.4465 -81.5744 -6.84463 26.6393 -37.8145 102.689 -14.2804 TIMING: 187280 CPU: 591.242, 0.0031022/step Wall: 591.242, 0.0031022/step, 0.269478 hours remaining, 235.292969 MB of memory in use. ENERGY: 187280 4037.8755 20544.3258 14736.3103 234.0354 -202605.5308 2739.2209 120.3858 0.0000 52157.4695 -108035.9076 299.7497 -160193.3771 -107677.6774 300.0006 -178.0338 -145.2612 764433.9595 15.1486 14.7878 PRESSURE: 187320 -205.778 224.613 -121.745 125.328 -154.402 47.2556 -59.9012 44.0138 281.999 GPRESSURE: 187320 -181.37 239.439 -61.6881 150.495 -215.269 83.5283 -126.162 -32.2352 394.008 PRESSAVG: 187320 7.50933 145.408 0.316613 45.7004 3.62392 10.5968 14.983 56.2089 28.2064 GPRESSAVG: 187320 4.94293 147.153 1.51982 38.4327 0.94894 5.99814 4.35437 54.3284 33.6957 TIMING: 187320 CPU: 591.365, 0.00309298/step Wall: 591.365, 0.00309298/step, 0.268643 hours remaining, 235.292969 MB of memory in use. ENERGY: 187320 3977.3019 20491.9350 14714.7308 260.1879 -202474.9231 2755.0827 124.8396 0.0000 52168.3989 -107982.4463 299.8125 -160150.8452 -107625.8591 300.1410 -26.0602 -0.8767 765466.9502 13.1132 13.1959 PRESSURE: 187360 230.876 158.55 -156.919 93.8744 169.823 -78.1271 -55.3644 -77.7786 337.831 GPRESSURE: 187360 230.86 137.651 -125.804 -12.7859 311.556 -38.5971 -10.8394 5.31555 291.382 PRESSAVG: 187360 -39.8142 48.8085 39.2033 -30.9062 -62.2211 -72.7546 133.094 -71.2494 10.8025 GPRESSAVG: 187360 -41.255 44.7369 40.1635 -18.5343 -60.6085 -59.3105 136.001 -70.4295 7.43478 TIMING: 187360 CPU: 591.489, 0.00309307/step Wall: 591.489, 0.00309307/step, 0.268616 hours remaining, 235.292969 MB of memory in use. ENERGY: 187360 3977.9386 20508.0351 14745.2886 260.5793 -202741.8353 3073.1844 124.8812 0.0000 51983.0697 -108068.8585 298.7474 -160051.9282 -107718.7640 299.7224 246.1768 277.9327 764144.8573 -30.4110 -31.4763 PRESSURE: 187400 -13.1523 129.582 -34.3856 124.536 212.007 -91.2717 58.8538 -109.352 373.755 GPRESSURE: 187400 96.0516 139.605 -72.8291 145.027 120.109 -204.83 -37.709 -49.7029 424.705 PRESSAVG: 187400 121.648 73.446 -31.2622 40.4643 60.0212 23.6602 59.7514 10.3179 -5.0855 GPRESSAVG: 187400 122.488 64.9442 -26.6825 38.5264 58.5633 14.7841 55.9277 2.23733 -3.56858 TIMING: 187400 CPU: 591.612, 0.00307356/step Wall: 591.612, 0.00307356/step, 0.266888 hours remaining, 235.292969 MB of memory in use. ENERGY: 187400 3976.6805 20642.7367 14800.9850 259.2650 -202918.2327 2973.9662 121.6275 0.0000 52011.0139 -108131.9578 298.9080 -160142.9718 -107770.5791 299.7499 190.8700 213.6220 764611.7279 58.8612 59.1608 PRESSURE: 187440 181.877 -80.8606 -175.435 -95.3454 -58.1933 -84.0976 -100.554 -53.0098 248.396 GPRESSURE: 187440 157.494 -17.5155 -94.4539 -77.6727 87.051 -132.186 -168.345 1.0369 207.637 PRESSAVG: 187440 -58.2901 -53.9546 37.0403 -64.918 118.06 -60.0788 125.432 -56.9937 39.9413 GPRESSAVG: 187440 -51.5012 -45.0087 32.4233 -66.6203 113.257 -63.3815 129.158 -56.3065 36.4848 TIMING: 187440 CPU: 591.735, 0.00308203/step Wall: 591.735, 0.00308202/step, 0.267588 hours remaining, 235.292969 MB of memory in use. ENERGY: 187440 3984.5735 20602.4590 14782.7233 245.4245 -202631.8740 2632.9090 120.3734 0.0000 52130.7701 -108132.6412 299.5963 -160263.4113 -107766.7043 299.9816 124.0265 150.7271 764912.7895 33.2372 32.7469 PRESSURE: 187480 133.786 -195.193 -260.559 -181.959 -90.6664 -182.023 -218.553 -45.2395 298.317 GPRESSURE: 187480 164.283 -181.174 -231.807 -109.333 -38.1627 -197.4 -169.652 -33.31 298.234 PRESSAVG: 187480 92.7686 36.1848 -49.7985 28.4578 -123.742 -40.6419 2.56239 45.3805 90.4647 GPRESSAVG: 187480 89.199 33.7848 -49.4714 30.4725 -115.997 -38.7463 8.40737 35.1377 88.3599 TIMING: 187480 CPU: 591.86, 0.00310461/step Wall: 591.86, 0.00310461/step, 0.269514 hours remaining, 235.292969 MB of memory in use. ENERGY: 187480 4051.7523 20431.0729 14702.4056 249.8000 -202959.6397 3094.3933 115.3043 0.0000 52132.4420 -108182.4694 299.6059 -160314.9113 -107814.0034 299.6588 113.8122 141.4515 764772.0664 19.8304 20.5207 PRESSURE: 187520 -127.248 -61.118 74.3075 -2.36575 -45.047 117.496 71.7014 255.751 -38.8017 GPRESSURE: 187520 -87.8384 -60.2346 35.8185 -76.8937 -34.8093 76.9095 32.9271 280.012 -25.9877 PRESSAVG: 187520 2.75704 -94.4452 -47.2079 -53.4704 -1.62821 -139.297 -24.5556 4.21238 9.67234 GPRESSAVG: 187520 6.86262 -92.1991 -44.4937 -57.21 -12.1362 -131.417 -29.3689 8.59714 13.8321 TIMING: 187520 CPU: 591.984, 0.00309844/step Wall: 591.984, 0.00309845/step, 0.268945 hours remaining, 235.292969 MB of memory in use. ENERGY: 187520 4052.9595 20547.8263 14771.6645 252.1366 -202639.6365 2744.0004 119.0194 0.0000 52031.0425 -108120.9873 299.0231 -160152.0298 -107757.3257 299.6557 -70.3655 -49.5451 764610.9928 3.6004 2.8528 PRESSURE: 187560 -286.063 58.1208 148.025 129.3 -315.382 -219.054 128.349 -124.029 331.616 GPRESSURE: 187560 -314.548 29.7335 164.327 98.2822 -201.908 -184.334 230.2 -109.088 350.682 PRESSAVG: 187560 -67.6173 -78.8011 45.0995 -14.7707 66.6224 -86.5935 26.5193 30.5666 -40.0047 GPRESSAVG: 187560 -71.6393 -72.1172 47.4022 -23.5949 76.1637 -85.0725 30.0062 42.839 -43 TIMING: 187560 CPU: 592.107, 0.00308616/step Wall: 592.107, 0.00308616/step, 0.267845 hours remaining, 235.292969 MB of memory in use. ENERGY: 187560 4005.7566 20421.3422 14739.1175 257.7011 -202583.1727 2854.3721 121.2449 0.0000 52146.3019 -108037.3364 299.6855 -160183.6383 -107679.1398 299.7359 -89.9431 -55.2581 764848.3858 -13.6666 -12.8252 PRESSURE: 187600 -253.684 -127.854 106.027 -58.4204 -223.847 -12.9027 75.5071 60.1663 -239.12 GPRESSURE: 187600 -245.28 -88.8269 78.3008 -66.8015 -215.727 2.89956 76.7586 -15.0288 -204.448 PRESSAVG: 187600 16.944 2.045 87.4163 71.3374 137.139 -42.9736 50.8356 41.1818 -23.7547 GPRESSAVG: 187600 15.2432 5.93423 75.7968 78.9281 131.827 -47.1758 56.4215 37.3498 -19.0686 TIMING: 187600 CPU: 592.231, 0.00309472/step Wall: 592.231, 0.00309472/step, 0.268553 hours remaining, 235.292969 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: 187600 4013.7999 20576.4386 14773.6855 246.3814 -202685.8567 2670.6586 118.5198 0.0000 52198.0260 -108088.3468 299.9828 -160286.3728 -107715.9773 300.0210 -238.8837 -221.8181 765467.6922 43.4429 42.6672 PRESSURE: 187640 -14.3255 127.252 -149.899 160.388 37.2536 141.313 -103.128 205.928 -268.311 GPRESSURE: 187640 -23.1279 173.477 -143.814 155.899 135.394 161.861 -84.7706 82.9995 -253.333 PRESSAVG: 187640 -121.876 89.0313 31.8871 144.469 26.8293 83.3008 46.5997 144.283 16.4567 GPRESSAVG: 187640 -122.936 78.5498 31.9619 138.499 33.8725 87.4883 48.378 132.463 12.7341 TIMING: 187640 CPU: 592.354, 0.00308355/step Wall: 592.354, 0.00308355/step, 0.267549 hours remaining, 235.292969 MB of memory in use. ENERGY: 187640 3945.6028 20469.0463 14739.9242 244.8239 -202576.5203 2652.8745 123.8873 0.0000 52156.6925 -108243.6687 299.7452 -160400.3612 -107867.4883 299.9930 -81.7942 -47.0223 765181.1604 -26.1968 -25.4432 PRESSURE: 187680 76.028 107.297 36.2458 63.3972 64.5219 59.306 96.3427 139.313 -65.675 GPRESSURE: 187680 81.4048 79.3151 56.6092 44.8178 75.0749 87.4835 -24.0568 171.679 -4.90246 PRESSAVG: 187680 -11.5895 103.221 -66.1895 100.79 -1.687 -16.5489 -5.78263 66.1153 -17.1236 GPRESSAVG: 187680 -7.29178 100.864 -62.1297 105.102 -5.35277 -11.3637 -10.1659 69.6916 -17.655 TIMING: 187680 CPU: 592.478, 0.00309446/step Wall: 592.478, 0.00309446/step, 0.268462 hours remaining, 235.292969 MB of memory in use. ENERGY: 187680 4008.8302 20497.4378 14712.9222 239.0925 -202908.2837 2850.8610 117.5801 0.0000 52247.0514 -108234.5085 300.2645 -160481.5599 -107876.3268 299.1898 24.9583 50.5257 764061.5690 -10.1334 -10.0998 PRESSURE: 187720 233.516 64.6198 -277.159 -18.2511 -32.3744 -9.75418 -210.406 35.8013 412.672 GPRESSURE: 187720 220.306 34.2801 -221.449 -43.0573 49.8015 -71.6068 -288.836 187.312 412.634 PRESSAVG: 187720 21.712 109.515 -121.319 45.9982 23.0749 7.60912 -65.8488 74.8829 54.8558 GPRESSAVG: 187720 19.9847 108.459 -119.451 41.3134 24.9677 -6.66804 -73.3101 88.6782 53.3233 TIMING: 187720 CPU: 592.602, 0.00309521/step Wall: 592.602, 0.00309521/step, 0.268492 hours remaining, 235.292969 MB of memory in use. ENERGY: 187720 3904.8510 20465.3533 14770.3328 269.8909 -203016.8226 3155.4976 122.1394 0.0000 52107.4861 -108221.2714 299.4624 -160328.7575 -107854.7891 299.6164 204.6045 227.5805 763016.0154 33.2143 32.7586 PRESSURE: 187760 -168.077 -37.2168 -148.822 -120.285 -210.449 -41.7399 -65.4394 -63.4869 322.4 GPRESSURE: 187760 -119.506 126.574 -184.812 -122.757 -183.529 -13.0098 -64.4469 -158.989 337.972 PRESSAVG: 187760 -112.801 50.8812 -104.498 -35.4672 152.987 35.2848 -27.8191 69.3582 27.3357 GPRESSAVG: 187760 -111.149 50.9963 -112.075 -25.9987 152.023 46.6209 -13.3735 63.0394 27.7312 TIMING: 187760 CPU: 592.725, 0.00308928/step Wall: 592.725, 0.00308928/step, 0.267943 hours remaining, 235.292969 MB of memory in use. ENERGY: 187760 4033.7662 20428.7913 14770.1286 236.9870 -202784.6403 2899.0983 130.6271 0.0000 51999.6228 -108285.6190 298.8425 -160285.2419 -107920.0750 299.2700 -18.7088 11.6453 763253.1888 22.5074 22.8683 PRESSURE: 187800 107.022 34.79 -113.417 -33.4451 45.8603 89.4099 -34.7831 -29.0908 -548.971 GPRESSURE: 187800 25.7375 19.1371 -84.4188 -20.2785 67.6694 61.8135 123.295 -167.229 -409.675 PRESSAVG: 187800 -43.6931 79.4844 -6.50067 -0.774317 51.7184 136.365 79.3775 45.7015 -18.3172 GPRESSAVG: 187800 -43.636 85.3178 -4.4741 0.73567 46.994 127.417 67.5197 45.0651 -12.1169 TIMING: 187800 CPU: 592.849, 0.00309611/step Wall: 592.849, 0.00309612/step, 0.268502 hours remaining, 235.292969 MB of memory in use. ENERGY: 187800 4001.3472 20484.1204 14764.3967 242.7336 -203067.3779 2933.7555 117.2563 0.0000 52284.4994 -108239.2689 300.4797 -160523.7683 -107880.6841 299.6556 -132.0293 -105.4227 763252.5166 -3.4306 -2.9197 PRESSURE: 187840 -231.176 38.5151 -55.8736 -6.85506 186.155 64.4406 -3.60877 -80.0939 201.37 GPRESSURE: 187840 -159.449 122.083 -101.924 -9.40785 250.365 120.844 -28.0645 -48.4249 129.957 PRESSAVG: 187840 40.6965 103.02 -61.4971 47.5689 10.1847 29.9741 12.263 -120.959 3.83172 GPRESSAVG: 187840 36.7795 99.0907 -61.1405 40.1972 18.4348 40.7209 13.1363 -130.979 -0.35831 TIMING: 187840 CPU: 592.975, 0.00313684/step Wall: 592.975, 0.00313683/step, 0.271998 hours remaining, 235.292969 MB of memory in use. ENERGY: 187840 3895.3609 20464.7342 14746.1315 246.0564 -202822.9534 2913.2873 104.9796 0.0000 52174.8023 -108277.6012 299.8493 -160452.4035 -107912.1881 299.7405 52.1167 73.6244 763343.0739 18.2376 18.2853 PRESSURE: 187880 -84.3006 -29.9789 -99.6101 -73.0166 -95.2395 -262.213 -50.025 -348.673 191.783 GPRESSURE: 187880 -99.3377 76.5846 -183.11 -62.4709 18.8021 -337.702 -65.744 -252.132 168.448 PRESSAVG: 187880 -17.6729 -6.06916 -50.8267 -46.178 68.8702 -11.7219 -8.55916 -124.377 -29.7242 GPRESSAVG: 187880 -12.078 -5.68237 -44.4504 -36.1533 62.093 -17.0958 -7.46524 -114.252 -28.042 TIMING: 187880 CPU: 593.099, 0.00311675/step Wall: 593.099, 0.00311675/step, 0.270222 hours remaining, 235.292969 MB of memory in use. ENERGY: 187880 4011.1250 20424.7510 14745.1487 254.8523 -203218.0136 2991.0436 107.4727 0.0000 52305.6876 -108377.9328 300.6015 -160683.6204 -108019.5541 299.1206 4.0810 29.3040 763498.3325 7.1577 7.3243 PRESSURE: 187920 179.641 287.857 -9.1916 267.384 -230.272 109.408 29.1679 61.311 -62.5739 GPRESSURE: 187920 211.028 361.582 62.7518 148.197 -209.823 109.185 -64.9237 83.8469 -34.1071 PRESSAVG: 187920 66.9205 109.245 -42.137 72.7136 -130.755 34.3124 -5.12522 -25.8065 -14.4473 GPRESSAVG: 187920 64.0248 105.24 -36.6546 66.8756 -125.986 27.3062 -17.68 -23.0394 -16.6424 TIMING: 187920 CPU: 593.223, 0.00308991/step Wall: 593.223, 0.00308991/step, 0.267861 hours remaining, 235.292969 MB of memory in use. ENERGY: 187920 3999.0739 20375.9268 14725.7316 260.0002 -202644.4388 2767.8514 119.7784 0.0000 52008.1374 -108387.9393 298.8915 -160396.0767 -108024.5147 298.8375 -37.7349 -10.9672 764500.4399 -26.0941 -26.2013 PRESSURE: 187960 41.3066 -10.0589 -14.2754 18.3386 -315.83 -57.7467 -26.0921 -80.9747 48.6517 GPRESSURE: 187960 22.1601 80.0345 -10.3317 14.8561 -287.628 -7.06359 -69.2378 -104.452 110.686 PRESSAVG: 187960 15.4696 23.6557 7.98774 32.0883 -3.41473 -60.168 28.0958 -99.4491 -20.7629 GPRESSAVG: 187960 18.8679 28.6673 2.51064 26.937 -11.4312 -50.437 40.0353 -104.844 -15.6037 TIMING: 187960 CPU: 593.346, 0.00308024/step Wall: 593.346, 0.00308024/step, 0.266989 hours remaining, 235.292969 MB of memory in use. ENERGY: 187960 3993.3617 20421.7134 14770.7768 242.3651 -202741.2938 2848.9899 122.2006 0.0000 51941.0548 -108400.8316 298.5060 -160341.8864 -108037.1796 298.7222 -75.2904 -51.5940 764691.7067 -2.9027 -2.7223 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: 188000 -55.8867 30.3721 11.7353 72.356 87.3234 183.223 -44.5875 203.022 -100.297 GPRESSURE: 188000 -69.4189 36.845 26.735 41.6881 150.412 234.384 26.1016 149.583 -73.8595 PRESSAVG: 188000 15.3766 -24.0107 62.8518 19.011 79.0788 -1.5703 15.0565 -1.8367 -11.8061 GPRESSAVG: 188000 11.9587 -27.0037 63.9635 25.7383 84.745 -3.96453 14.6549 -6.73962 -13.7366 TIMING: 188000 CPU: 593.508, 0.00406137/step Wall: 593.508, 0.00406137/step, 0.351985 hours remaining, 235.292969 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: 188000 3915.5124 20528.6352 14676.7028 264.0805 -202347.5382 2561.4597 118.0210 0.0000 51933.5694 -108349.5573 298.4629 -160283.1266 -107986.5157 298.4584 -22.9536 2.3781 764737.4000 27.5498 27.6557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 PRESSURE: 188040 230.118 -65.1784 143.706 -50.7621 307.422 135.671 117.124 173.03 -251.945 GPRESSURE: 188040 252.485 -95.0447 120.791 -58.4515 373.27 99.2802 134.911 128.842 -247.987 PRESSAVG: 188040 -15.0462 -44.217 17.9992 -9.27348 23.7059 -45.7929 -14.1291 -6.54882 -99.7428 GPRESSAVG: 188040 -15.3947 -43.3717 12.0419 -14.303 23.4115 -51.8794 -13.5982 -0.362576 -99.0014 TIMING: 188040 CPU: 593.636, 0.0031757/step Wall: 593.636, 0.0031757/step, 0.275192 hours remaining, 235.292969 MB of memory in use. ENERGY: 188040 3989.0620 20473.0855 14723.8286 237.7230 -202780.9540 2791.5146 101.5894 0.0000 52199.1117 -108265.0392 299.9890 -160464.1509 -107906.0684 298.8107 95.1984 125.9227 763557.4351 -30.3610 -30.3282 PRESSURE: 188080 -286.246 12.2567 152.07 -20.6949 -80.8382 381.139 123.136 371.225 -213.41 GPRESSURE: 188080 -265.175 53.2404 114.934 -119.906 -61.0612 372.429 133.413 407.907 -179.121 PRESSAVG: 188080 -134.287 1.20799 81.9383 -11.9707 78.6657 133.095 49.5313 143.187 -38.3217 GPRESSAVG: 188080 -128.161 10.2781 79.556 -21.9196 75.8427 135.46 51.3772 148.507 -42.9728 TIMING: 188080 CPU: 593.758, 0.00306983/step Wall: 593.758, 0.00306983/step, 0.265984 hours remaining, 235.292969 MB of memory in use. ENERGY: 188080 4057.0847 20342.5699 14746.0562 258.5851 -202738.9339 2902.5597 112.6808 0.0000 52175.8223 -108143.5753 299.8552 -160319.3976 -107786.2982 299.6434 -193.4982 -168.4525 765801.1895 -31.3144 -31.7638 PRESSURE: 188120 8.27242 -5.16075 -133.91 -63.9905 33.116 34.8309 -126.222 14.7745 -94.642 GPRESSURE: 188120 126.654 64.5316 -72.5148 -99.9457 52.7694 -23.0704 -103.172 -45.5176 -141.869 PRESSAVG: 188120 -72.2309 -56.0601 38.9678 -104.306 10.9677 -10.8417 36.5774 -42.4118 -14.4841 GPRESSAVG: 188120 -72.999 -56.6196 45.5647 -94.7408 15.2158 -8.03904 38.4305 -52.8017 -18.1485 TIMING: 188120 CPU: 593.882, 0.00310014/step Wall: 593.882, 0.00310014/step, 0.268575 hours remaining, 235.292969 MB of memory in use. ENERGY: 188120 4007.3561 20423.4193 14694.4044 251.8403 -203088.4776 3248.9935 118.0581 0.0000 52194.9366 -108149.4692 299.9650 -160344.4058 -107786.7444 299.3869 -17.7512 12.5180 765391.1238 -25.2491 -25.3106 PRESSURE: 188160 -256.012 -120.659 253.001 -166.167 -69.2212 -70.0604 229.183 -117.877 27.0118 GPRESSURE: 188160 -246.489 -93.2091 209.377 -162.097 -23.543 -98.623 245.358 -85.648 29.5596 PRESSAVG: 188160 33.876 39.4399 -29.5234 -9.59035 71.6212 -31.3503 -35.2371 -56.6222 -1.81108 GPRESSAVG: 188160 32.3407 36.0825 -23.8894 -8.33736 69.9522 -39.1095 -50.0709 -46.8772 1.6536 TIMING: 188160 CPU: 594.005, 0.0030778/step Wall: 594.005, 0.0030778/step, 0.266606 hours remaining, 235.292969 MB of memory in use. ENERGY: 188160 4001.5718 20409.4111 14761.7635 232.1791 -202322.0807 2865.3566 112.7231 0.0000 51851.2809 -108087.7947 297.9900 -159939.0756 -107720.5385 299.3302 -99.4072 -80.1575 766490.2884 34.5621 34.6489 PRESSURE: 188200 172.141 62.0687 -164.273 36.5274 -366.391 20.0657 -164.16 -55.0046 8.00241 GPRESSURE: 188200 102.174 28.6593 -126.27 40.4369 -279.711 -73.9966 -202.717 37.5111 63.0189 PRESSAVG: 188200 8.0185 64.9243 12.8142 24.5693 48.1684 -2.4637 -3.16836 -53.6131 -48.4652 GPRESSAVG: 188200 4.95048 61.7097 13.1603 28.7792 48.8741 -3.10938 9.45482 -48.3378 -45.3803 TIMING: 188200 CPU: 594.129, 0.00308131/step Wall: 594.129, 0.00308132/step, 0.266876 hours remaining, 235.292969 MB of memory in use. ENERGY: 188200 3933.5984 20512.7998 14743.9530 252.6087 -202693.4123 2796.1549 115.0201 0.0000 52286.4858 -108052.7916 300.4912 -160339.2774 -107694.7578 299.7431 -62.0825 -38.1728 765125.4191 2.5739 2.8148 PRESSURE: 188240 165.883 -24.1554 -282.744 -11.2542 -2.35505 -100.525 -263.978 -203.661 4.51789 GPRESSURE: 188240 133.52 89.6317 -359.213 -104.614 69.0401 -83.6756 -151.003 -180.376 33.7022 PRESSAVG: 188240 -14.5802 71.9685 -31.558 63.3949 -43.47 -26.7871 -25.1861 -127.103 40.9416 GPRESSAVG: 188240 -14.2798 78.2487 -38.1641 57.6296 -44.1201 -17.1455 -24.6103 -139.612 41.2524 TIMING: 188240 CPU: 594.252, 0.00308038/step Wall: 594.252, 0.00308038/step, 0.266761 hours remaining, 235.292969 MB of memory in use. ENERGY: 188240 3871.1590 20546.6552 14795.0415 230.5866 -203096.7000 3190.4438 109.0278 0.0000 52366.0889 -107987.6971 300.9486 -160353.7859 -107628.4656 300.3702 56.0154 78.7542 765024.1123 -5.7029 -5.7158 PRESSURE: 188280 187.473 -72.3874 -140.798 -33.422 93.6444 163.582 -74.4532 31.8134 -144.893 GPRESSURE: 188280 238.478 -154.88 -24.5598 -77.5402 80.4505 181.798 -86.0786 -78.2162 -111.709 PRESSAVG: 188280 15.2572 -37.99 -57.8493 -10.2593 24.4102 -4.75256 -4.15459 -112.622 -30.1405 GPRESSAVG: 188280 11.8586 -46.8146 -61.6307 -10.6623 23.4284 -8.83328 9.10535 -111.697 -25.0586 TIMING: 188280 CPU: 594.375, 0.00307876/step Wall: 594.375, 0.00307876/step, 0.266586 hours remaining, 235.292969 MB of memory in use. ENERGY: 188280 4066.2231 20462.8256 14799.2001 235.1712 -203092.4897 3207.7836 107.1812 0.0000 52210.6264 -108003.4786 300.0552 -160214.1050 -107642.2804 300.2916 45.4081 69.0732 765495.4650 3.1756 3.4095 LDB: ============= START OF LOAD BALANCING ============== 607.571 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 607.571 LDB: =============== DONE WITH MIGRATION ================ 607.573 PRESSURE: 188320 -101.193 -81.0788 -131.362 -6.05272 -229.19 -20.0412 -132.23 -65.1665 -86.0086 GPRESSURE: 188320 -22.1019 -0.836541 -150.768 -41.81 -168.356 -5.55374 -162.947 40.9671 -139.506 PRESSAVG: 188320 63.8481 24.9476 -34.5792 81.2981 -81.8706 120.71 -4.03804 15.8475 45.3122 GPRESSAVG: 188320 66.4223 28.7371 -26.3557 83.5469 -79.6875 123.117 -15.2475 6.36648 39.3108 TIMING: 188320 CPU: 594.502, 0.00316128/step Wall: 594.502, 0.00316129/step, 0.273697 hours remaining, 235.332031 MB of memory in use. ENERGY: 188320 3932.6059 20564.6068 14737.5007 243.6953 -202881.8278 3005.3760 111.7797 0.0000 52226.7989 -108059.4646 300.1481 -160286.2634 -107685.5842 300.1033 -138.7971 -109.9878 765254.2795 9.0966 8.6819 PRESSURE: 188360 -181.766 -36.0343 130.553 19.2326 -672.873 330.197 143.859 298.094 -21.1149 GPRESSURE: 188360 -185.666 -42.4583 116.523 19.3997 -590.17 354.086 156.273 143.052 -27.4069 PRESSAVG: 188360 118.524 6.06668 35.4339 75.0063 -134.063 173.053 48.7661 155.008 -9.23766 GPRESSAVG: 188360 117.298 7.18288 32.7809 67.5409 -133.46 170.658 52.5036 158.401 -7.74997 TIMING: 188360 CPU: 594.624, 0.00306347/step Wall: 594.624, 0.00306347/step, 0.265194 hours remaining, 235.535156 MB of memory in use. ENERGY: 188360 4104.6570 20534.5825 14728.7810 258.0150 -202929.0376 2802.9969 121.8099 0.0000 52315.1724 -108063.0229 300.6560 -160378.1953 -107709.9255 300.4086 -291.9181 -267.7477 764129.7633 -8.2589 -7.9707 LDB: ============= START OF LOAD BALANCING ============== 607.881 LDB: Largest compute 7020 load 0.030003 is 15.3% of average load 0.195730 LDB: Average compute 0.004360 is 2.2% of average load 0.195730 LDB: TIME 607.884 LOAD: AVG 0.19573 MAX 0.216397 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.535 MB LDB: TIME 607.885 LOAD: AVG 0.19573 MAX 0.216397 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.535 MB LDB: TIME 607.885 LOAD: AVG 0.19573 MAX 0.216397 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.535 MB LDB: ============== END OF LOAD BALANCING =============== 607.887 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 607.891 PRESSURE: 188400 -105.154 62.4037 -184.125 63.5275 51.7012 188.46 -86.8599 203.883 -405.417 GPRESSURE: 188400 -95.9961 0.433206 -219.663 96.1553 67.1143 194.293 65.9409 133.718 -347.296 PRESSAVG: 188400 9.88736 -79.6716 28.9241 -52.5895 82.3548 123.105 86.2881 99.7151 44.5101 GPRESSAVG: 188400 12.5051 -90.9057 25.9779 -41.6982 82.7133 127.088 84.7657 110.835 43.0071 TIMING: 188400 CPU: 594.758, 0.0033542/step Wall: 594.758, 0.0033542/step, 0.290324 hours remaining, 236.175781 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: 188400 4020.5695 20555.5480 14797.9972 254.8587 -202920.7093 2879.2795 119.7047 0.0000 52196.4088 -108096.3429 299.9735 -160292.7517 -107732.9510 300.1504 -152.9566 -125.3926 763495.7017 45.5841 46.0751 PRESSURE: 188440 -166.082 -33.8009 -13.7116 -58.3762 51.2783 2.95906 113.481 42.4491 230.94 GPRESSURE: 188440 -89.5016 -77.5179 6.76296 58.1491 49.6782 -11.4239 96.9644 77.2142 234.986 PRESSAVG: 188440 32.9486 2.4889 -42.1344 -8.39137 -98.606 126.644 69.6549 173.989 -7.2189 GPRESSAVG: 188440 35.4051 8.55901 -44.1619 -16.9129 -99.0738 125.034 64.8608 169.897 -7.0375 TIMING: 188440 CPU: 594.882, 0.00308818/step Wall: 594.882, 0.00308818/step, 0.267265 hours remaining, 236.246094 MB of memory in use. ENERGY: 188440 3929.8984 20493.3664 14811.1793 251.0413 -202828.1361 2957.1355 107.3975 0.0000 52236.5304 -108041.5874 300.2041 -160278.1178 -107672.4045 300.0018 38.7121 65.0543 765367.1210 -24.2921 -23.5687 PRESSURE: 188480 329.191 -94.1071 -176.318 -95.6047 404.39 198.913 -135.135 227.559 375.501 GPRESSURE: 188480 386.044 -134.213 -177.284 -97.4437 419.519 202.83 46.6162 119.242 399.69 PRESSAVG: 188480 17.8473 -122.204 -62.6628 -139.244 39.4997 58.0083 23.8282 84.088 50.7124 GPRESSAVG: 188480 17.7328 -132.743 -62.1168 -132.254 34.8985 59.5758 35.8181 82.2646 52.5327 TIMING: 188480 CPU: 595.006, 0.00310963/step Wall: 595.006, 0.00310963/step, 0.269087 hours remaining, 236.246094 MB of memory in use. ENERGY: 188480 3970.9807 20511.5121 14764.8884 248.3635 -203206.5298 3162.1703 106.0677 0.0000 52353.0754 -108089.4719 300.8738 -160442.5472 -107715.1242 299.8275 369.6941 401.7511 763238.1000 36.0198 35.0547 PRESSURE: 188520 -94.3139 -134.159 -155.829 -122.534 133.786 -103.449 -71.1261 -139.637 85.7106 GPRESSURE: 188520 -24.6302 -92.783 -162.035 -55.6601 164.922 -99.7865 -138.727 -85.7533 52.0414 PRESSAVG: 188520 -74.7876 -105.056 42.0507 -97.8607 -80.2045 -18.6497 96.3657 -16.3639 9.15261 GPRESSAVG: 188520 -78.1944 -97.8109 39.7758 -103.837 -74.9074 -23.2897 86.0946 -15.175 8.44971 TIMING: 188520 CPU: 595.129, 0.0030768/step Wall: 595.129, 0.0030768/step, 0.266212 hours remaining, 236.246094 MB of memory in use. ENERGY: 188520 4024.7516 20538.9808 14770.4188 238.1689 -202401.3318 2603.0923 111.1484 0.0000 51984.8031 -108129.9678 298.7574 -160114.7709 -107761.3435 298.9045 41.7274 64.1110 764338.2415 -48.6132 -48.2174 PRESSURE: 188560 -170.605 -114.525 -159.927 -73.4557 37.4553 292.265 -103.987 186.65 140.03 GPRESSURE: 188560 -200.308 -114.085 -154.271 -83.9667 111.669 335.569 -139.46 131.294 171.048 PRESSAVG: 188560 -51.7525 -75.2644 -99.7001 -51.1843 140.832 205.122 -23.1195 127.379 -23.2507 GPRESSAVG: 188560 -48.884 -68.9303 -91.7394 -47.4526 138.62 206.338 -22.2477 122.716 -23.7986 TIMING: 188560 CPU: 595.252, 0.00305797/step Wall: 595.252, 0.00305797/step, 0.264548 hours remaining, 236.246094 MB of memory in use. ENERGY: 188560 4006.9780 20607.4549 14778.2200 230.5215 -202783.2885 2869.1702 113.4986 0.0000 52110.2749 -108067.1704 299.4785 -160177.4453 -107704.3415 299.8879 2.2934 27.4697 763766.3162 21.9430 21.9790 PRESSURE: 188600 -109.175 -172.819 -297.182 -189.212 -10.5914 200.767 -286.564 106.306 -101.106 GPRESSURE: 188600 -81.13 -114.976 -311.838 -164.748 -16.5932 197.663 -246.702 200.138 -44.2515 PRESSAVG: 188600 8.65619 -11.4356 -75.3643 2.08053 30.5018 150.644 -47.8446 51.0157 -66.1467 GPRESSAVG: 188600 3.92345 -16.9131 -80.743 -10.7506 36.3626 145.837 -47.521 60.3478 -66.0296 TIMING: 188600 CPU: 595.374, 0.00307294/step Wall: 595.374, 0.00307294/step, 0.265809 hours remaining, 236.246094 MB of memory in use. ENERGY: 188600 4061.8261 20617.8766 14770.8823 244.6011 -202420.6884 2600.4331 122.2229 0.0000 51930.8476 -108071.9987 298.4473 -160002.8463 -107706.7088 299.6145 -73.6240 -47.3249 764263.6507 -8.9962 -8.5812 PRESSURE: 188640 -188.94 93.062 -1.74361 8.63977 302.236 238.582 -41.9576 185.209 138.427 GPRESSURE: 188640 -50.5327 -2.70485 76.6997 19.1007 289.296 228.28 27.69 263.625 88.2175 PRESSAVG: 188640 -61.2618 20.6681 -37.7722 -30.4477 13.8473 163.849 -56.3665 81.2168 13.5547 GPRESSAVG: 188640 -57.2232 13.0092 -33.9149 -14.8548 11.5828 171.52 -60.5718 84.6795 11.0361 TIMING: 188640 CPU: 595.498, 0.00309127/step Wall: 595.498, 0.00309127/step, 0.267361 hours remaining, 236.246094 MB of memory in use. ENERGY: 188640 4012.1541 20429.3437 14725.5665 243.3773 -202881.1047 3017.6928 118.1412 0.0000 52244.7476 -108090.0815 300.2513 -160334.8291 -107715.4477 299.2364 83.9077 108.9937 763830.1700 -11.2866 -11.5348 PRESSURE: 188680 -31.4938 26.9393 -184.571 -105.341 -114.502 -125.493 -166.757 -77.0685 -346.798 GPRESSURE: 188680 0.353435 20.7041 -199.264 -44.094 -121.202 -132.765 -83.2868 -38.9205 -287.902 PRESSAVG: 188680 -55.4271 125.345 32.4958 12.2065 20.0872 82.7324 17.2566 89.2746 -81.173 GPRESSAVG: 188680 -57.4139 138.161 29.0933 12.102 15.1056 80.396 21.1853 73.9975 -71.6519 TIMING: 188680 CPU: 595.622, 0.00308791/step Wall: 595.622, 0.00308791/step, 0.267036 hours remaining, 236.246094 MB of memory in use. ENERGY: 188680 4074.4756 20444.5436 14808.0940 247.9522 -202511.8969 2776.6127 102.0095 0.0000 51996.9649 -108061.2444 298.8273 -160058.2093 -107708.1562 299.8760 -164.2646 -136.2500 765111.8185 -38.8376 -37.9867 PRESSURE: 188720 -167.065 64.9963 147.91 -36.3925 -408.868 7.05063 164.74 129.326 -251.631 GPRESSURE: 188720 -149.912 92.949 102.282 102.391 -416.475 134.191 92.0544 53.8065 -178.129 PRESSAVG: 188720 68.5382 -26.1033 -10.8061 -150.057 -66.3452 -105.784 8.73891 -16.8236 71.8052 GPRESSAVG: 188720 72.4598 -22.8792 -5.99396 -154.204 -67.4681 -98.9843 -3.09753 -5.07611 67.235 TIMING: 188720 CPU: 595.745, 0.00308642/step Wall: 595.745, 0.00308642/step, 0.266872 hours remaining, 236.441406 MB of memory in use. ENERGY: 188720 3990.4389 20606.8713 14771.4554 253.8891 -203146.8199 3049.3799 118.9470 0.0000 52233.3175 -108122.5208 300.1856 -160355.8383 -107750.5193 299.8471 -275.8545 -248.1720 763657.0279 24.6661 24.0756 PRESSURE: 188760 -172.002 286.017 164.271 270.966 -55.0615 -133.484 147.859 -20.1817 -250.791 GPRESSURE: 188760 -104.075 237.723 126.741 200.708 22.3365 -133.252 84.5966 25.7259 -288.414 PRESSAVG: 188760 -88.3126 173.205 58.3103 110.313 2.21375 -65.7899 66.4346 61.7385 24.0634 GPRESSAVG: 188760 -85.1984 165.344 52.854 113.832 5.38839 -73.264 78.1584 53.3843 20.0552 TIMING: 188760 CPU: 595.869, 0.00310296/step Wall: 595.869, 0.00310296/step, 0.268268 hours remaining, 236.441406 MB of memory in use. ENERGY: 188760 4064.9359 20494.2626 14766.0993 256.2837 -202904.4789 2897.4771 120.4504 0.0000 52043.0950 -108261.8748 299.0924 -160304.9699 -107898.7803 299.8618 -159.2848 -123.3843 764910.1526 -20.6785 -19.9183 PRESSURE: 188800 -194.017 -47.0625 274.069 3.7698 43.1825 13.8874 269.848 -23.7929 286.774 GPRESSURE: 188800 -142.656 26.0476 266.105 22.1362 122.209 -7.84949 242.214 55.305 207.942 PRESSAVG: 188800 -56.9974 -26.1619 88.1807 0.703882 -10.3001 -44.7105 63.2234 -22.1471 -60.5657 GPRESSAVG: 188800 -66.8144 -26.5056 77.7126 8.55244 -9.14841 -42.1858 70.3711 -13.844 -52.7706 TIMING: 188800 CPU: 595.993, 0.00310588/step Wall: 595.993, 0.00310588/step, 0.268486 hours remaining, 236.441406 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: 188800 4045.7054 20514.5881 14758.6960 251.8389 -203507.8480 3388.9823 118.3545 0.0000 52183.5996 -108246.0830 299.8999 -160429.6826 -107891.9594 299.6598 45.3134 62.4981 764725.4078 -42.6211 -42.9112 PRESSURE: 188840 -59.3651 121.506 56.8079 226.062 113.912 92.665 119.483 6.93337 -39.3609 GPRESSURE: 188840 85.6155 20.2138 49.5445 170.327 48.753 92.1978 229.59 -55.2205 -9.31389 PRESSAVG: 188840 24.6578 29.8284 56.9965 103.841 25.1914 96.7235 97.473 37.0238 1.03431 GPRESSAVG: 188840 27.291 27.3699 60.4362 96.7263 27.1061 93.3699 97.6782 42.0286 -2.47053 TIMING: 188840 CPU: 596.117, 0.00309507/step Wall: 596.117, 0.00309507/step, 0.267517 hours remaining, 236.441406 MB of memory in use. ENERGY: 188840 4001.0666 20604.6373 14751.2719 237.6209 -203081.4438 2930.4164 116.4078 0.0000 52136.1464 -108303.8765 299.6271 -160440.0229 -107949.7882 299.3130 5.0620 41.6849 763976.5764 16.9612 17.3089 PRESSURE: 188880 -238.002 18.2838 -3.54415 142.956 -203.182 -171.05 42.5922 -277.107 -61.204 GPRESSURE: 188880 -253.84 19.1034 126.427 271.981 -172.155 -83.9019 14.7007 -236.742 -24.0051 PRESSAVG: 188880 -10.7432 -28.5762 -96.9942 89.247 28.8637 19.3832 -39.7743 -64.4436 -64.5325 GPRESSAVG: 188880 -16.1983 -21.7238 -87.4373 87.2051 31.8339 29.4525 -51.5423 -76.9237 -61.9058 TIMING: 188880 CPU: 596.241, 0.00309419/step Wall: 596.241, 0.00309419/step, 0.267407 hours remaining, 236.441406 MB of memory in use. ENERGY: 188880 4012.2708 20399.6309 14783.7953 270.6674 -202496.0005 2553.1091 113.6916 0.0000 52108.8873 -108253.9481 299.4705 -160362.8353 -107894.0224 299.9317 -167.4625 -150.0001 765317.4400 -15.4707 -15.4234 PRESSURE: 188920 -73.7834 100.083 -147.898 238.482 -246.635 241.27 -194.783 233.007 327.806 GPRESSURE: 188920 33.4962 -25.4689 -156.893 166.051 -193.053 160.993 -247.21 284.673 253.421 PRESSAVG: 188920 -105.623 -107.093 18.7119 27.3625 49.0502 89.7863 4.70303 30.6743 41.1508 GPRESSAVG: 188920 -92.5346 -100.326 19.5673 24.1778 40.3539 76.4686 5.70519 28.5357 35.161 TIMING: 188920 CPU: 596.364, 0.00307126/step Wall: 596.364, 0.00307126/step, 0.265391 hours remaining, 236.441406 MB of memory in use. ENERGY: 188920 4058.3362 20258.3669 14759.0919 246.6665 -203149.3189 3048.2852 114.2497 0.0000 52434.7724 -108229.5501 301.3434 -160664.3225 -107860.3275 299.0468 2.4624 31.2880 763774.1815 -5.1405 -5.6733 PRESSURE: 188960 -301.78 -29.5478 -3.52557 42.9048 118.741 -68.3357 -84.5193 8.33101 -150.695 GPRESSURE: 188960 -280.877 82.6048 76.2788 54.0994 114.479 -80.2579 -67.2732 30.8845 -89.5124 PRESSAVG: 188960 49.321 -69.2392 35.1041 33.8506 55.0266 -66.1032 -34.9711 -32.5232 1.81397 GPRESSAVG: 188960 43.8121 -76.1455 30.2554 34.3541 56.8141 -62.1664 -32.617 -17.623 8.09169 TIMING: 188960 CPU: 596.488, 0.00311193/step Wall: 596.488, 0.00311192/step, 0.26887 hours remaining, 236.441406 MB of memory in use. ENERGY: 188960 4019.4398 20406.3725 14785.9745 257.6291 -202932.1161 2934.9516 116.4863 0.0000 52138.3980 -108272.8642 299.6401 -160411.2623 -107914.2770 299.7795 -111.2449 -85.3035 764698.2573 35.3872 36.2393 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES PRESSURE: 189000 384.776 106.304 316.06 163.689 -62.7048 -20.5252 241.323 30.5919 236.183 GPRESSURE: 189000 310.958 69.9309 310.975 111.581 40.0382 34.8758 238.226 25.4794 280.062 PRESSAVG: 189000 74.4714 -23.1219 202.906 44.996 -2.49214 -33.451 122.355 33.8763 -87.9301 GPRESSAVG: 189000 73.7509 -23.4719 197.706 42.6296 1.25767 -26.6513 131.861 27.4182 -91.3903 TIMING: 189000 CPU: 596.666, 0.00444479/step Wall: 596.666, 0.00444479/step, 0.383981 hours remaining, 236.441406 MB of memory in use. ENERGY: 189000 4001.2602 20453.2602 14802.2809 238.2407 -203111.9077 3061.2377 110.4481 0.0000 52203.4122 -108241.7677 300.0137 -160445.1799 -107876.9779 299.5068 186.0845 210.3528 764122.1287 -5.3170 -5.4606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 189040 493.593 -89.5549 -151.4 -115.685 380.655 286.851 -131.537 236.151 251.703 GPRESSURE: 189040 610.379 -73.8704 -93.5956 -44.7906 290.39 257.002 -120.687 254.177 303.782 PRESSAVG: 189040 26.206 -21.7585 91.0192 -3.22512 -4.57789 39.3126 57.882 40.4699 29.9686 GPRESSAVG: 189040 30.5073 -29.4406 100.555 6.78163 -10.5963 33.9901 45.2379 40.3008 33.74 TIMING: 189040 CPU: 596.833, 0.00416704/step Wall: 596.833, 0.00416704/step, 0.35994 hours remaining, 236.441406 MB of memory in use. ENERGY: 189040 3955.0917 20516.6072 14798.2767 252.1386 -203520.6553 3462.2434 103.9984 0.0000 52215.3889 -108216.9104 300.0826 -160432.2993 -107848.6749 299.1276 375.3170 401.5170 763619.3658 17.1989 17.8837 PRESSURE: 189080 41.3544 133.912 -212.952 49.4666 274.582 32.2592 -117.223 -3.05209 -479.079 GPRESSURE: 189080 129.382 108.265 -233.759 -6.12073 267.131 37.2092 -29.4017 54.0764 -471.471 PRESSAVG: 189080 79.8756 52.2313 -57.8894 -11.4965 -20.2629 23.8225 10.8448 -26.7769 -71.7153 GPRESSAVG: 189080 82.9944 65.0066 -66.0961 -16.7425 -16.9233 29.172 11.8512 -23.5357 -79.9532 TIMING: 189080 CPU: 596.958, 0.00312023/step Wall: 596.958, 0.00312024/step, 0.269484 hours remaining, 236.441406 MB of memory in use. ENERGY: 189080 3934.4122 20668.1182 14790.4114 244.2335 -203079.1701 2994.6219 115.8535 0.0000 52118.0402 -108213.4792 299.5231 -160331.5194 -107847.8213 299.7304 -54.3808 -24.9859 765055.5210 -4.0342 -4.6274 PRESSURE: 189120 -111.29 69.8554 -128.561 -53.2775 -474.054 -61.4711 21.526 -101.068 -306.494 GPRESSURE: 189120 -98.6863 89.6852 -51.8958 -66.9372 -463.462 -100.745 -20.9464 -197.088 -251.92 PRESSAVG: 189120 5.6309 158.177 -152.973 53.4799 -13.8796 101.352 -27.7136 52.0175 20.835 GPRESSAVG: 189120 3.33598 148.38 -155.117 57.3233 -11.3218 95.7857 -27.354 43.7063 21.3974 TIMING: 189120 CPU: 597.082, 0.00311889/step Wall: 597.082, 0.00311889/step, 0.269334 hours remaining, 236.441406 MB of memory in use. ENERGY: 189120 4001.8901 20734.6382 14814.8519 250.7300 -203148.5444 2962.2518 122.3483 0.0000 51901.3849 -108360.4492 298.2780 -160261.8341 -108013.7980 300.3555 -297.2793 -271.3562 764634.3581 4.1954 4.4705 PRESSURE: 189160 510.499 155.996 121.346 24.0602 -44.3007 124.928 194.883 98.6086 -163.298 GPRESSURE: 189160 510.985 139.227 155.173 -43.2382 6.81596 169.211 138.605 226.08 -136.497 PRESSAVG: 189160 70.03 153.032 -84.0693 17.5585 -19.5978 32.6644 45.94 2.41946 2.44531 GPRESSAVG: 189160 68.6474 158.341 -78.4993 14.779 -25.7443 33.1614 51.9973 10.6338 8.47588 TIMING: 189160 CPU: 597.207, 0.00311929/step Wall: 597.207, 0.00311929/step, 0.269333 hours remaining, 236.441406 MB of memory in use. ENERGY: 189160 3926.8904 20566.8027 14821.5528 260.6146 -203308.5679 3205.1664 119.3607 0.0000 52025.0423 -108383.1379 298.9886 -160408.1803 -108016.5409 298.8570 100.9666 127.1014 765623.8287 17.6258 17.1263 PRESSURE: 189200 187.962 -279.398 -63.3915 -329.845 163.018 125.207 -36.4874 110.428 268.681 GPRESSURE: 189200 296.38 -154.687 -65.562 -274.97 181.801 126.709 -32.6879 90.6793 226.831 PRESSAVG: 189200 89.111 -18.393 -102.797 -109.54 -83.76 100.113 -52.5902 84.9828 3.82409 GPRESSAVG: 189200 89.2622 -13.0045 -112.898 -106.316 -82.517 96.738 -54.2108 86.7432 3.41701 TIMING: 189200 CPU: 597.331, 0.00310681/step Wall: 597.331, 0.00310681/step, 0.268221 hours remaining, 236.441406 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: 189200 3936.4904 20542.6291 14815.1627 245.8670 -203171.6667 2911.4353 112.6857 0.0000 52184.0712 -108423.3252 299.9026 -160607.3964 -108052.2892 299.2680 206.5539 235.0040 766268.0370 3.0584 3.3874 PRESSURE: 189240 314.673 91.6324 -58.7081 126.078 -83.8505 -46.7153 -23.0519 -52.3483 79.337 GPRESSURE: 189240 323.063 16.705 3.435 61.4773 -132.424 -71.0649 -18.8358 -177.103 198.462 PRESSAVG: 189240 138.04 11.5565 12.6138 1.95029 -47.5098 25.4084 41.3107 8.48039 16.4145 GPRESSAVG: 189240 136.589 10.0487 23.4242 0.0526506 -43.9706 31.1921 42.6835 -1.80547 13.1993 TIMING: 189240 CPU: 597.456, 0.0031118/step Wall: 597.456, 0.0031118/step, 0.268618 hours remaining, 236.644531 MB of memory in use. ENERGY: 189240 3945.2398 20515.1043 14768.8993 250.1036 -202843.2492 2974.8924 116.2204 0.0000 51814.1099 -108458.6795 297.7764 -160272.7894 -108087.5503 298.8341 103.3865 129.7002 766234.4785 35.6481 35.2725 PRESSURE: 189280 -343.971 -189.775 134.839 -108.799 -172.225 212.231 122.541 187.965 -338.511 GPRESSURE: 189280 -310.216 -209.493 206.589 -183.969 -95.9504 68.6142 -48.0547 84.8905 -364.74 PRESSAVG: 189280 -44.6795 -27.8567 -49.9913 35.3605 -84.9738 80.1265 -37.0435 77.0173 -19.5848 GPRESSAVG: 189280 -39.5817 -23.1944 -48.8789 29.8891 -88.7462 70.1523 -46.7596 86.3795 -20.2651 TIMING: 189280 CPU: 597.58, 0.00311069/step Wall: 597.58, 0.00311069/step, 0.268487 hours remaining, 236.644531 MB of memory in use. ENERGY: 189280 3976.4853 20551.7295 14837.6937 238.9754 -202632.0225 2503.0727 111.5713 0.0000 52067.4041 -108345.0906 299.2321 -160412.4947 -107986.3008 298.7512 -284.9022 -256.9688 766769.2013 -49.7460 -49.5310 PRESSURE: 189320 -133.47 -130.138 62.4013 -53.1937 -304.314 -120.268 34.5877 -151.655 -162.724 GPRESSURE: 189320 -122.202 -15.8664 133.607 48.791 -319.45 -29.6027 -10.6692 -30.7919 -104.803 PRESSAVG: 189320 43.9772 -13.6484 40.1466 70.7061 -26.1285 47.9933 8.87205 5.65007 -26.1867 GPRESSAVG: 189320 38.938 -20.2378 39.5898 70.9598 -24.3551 62.8313 13.603 -1.0054 -23.1259 TIMING: 189320 CPU: 597.704, 0.00309143/step Wall: 597.704, 0.00309142/step, 0.26679 hours remaining, 236.644531 MB of memory in use. ENERGY: 189320 4045.4463 20511.7765 14787.3723 246.4151 -203073.5104 2948.3473 120.7001 0.0000 52048.3061 -108365.1467 299.1223 -160413.4528 -107999.4118 299.0472 -200.1691 -182.1516 766489.7724 -2.7793 -2.8477 PRESSURE: 189360 -60.8366 -115.24 15.0347 -38.2523 35.0834 129.306 -29.3735 134.004 -150.538 GPRESSURE: 189360 -54.0094 -126.703 32.7572 -133.726 109.253 204.186 110.736 -5.1679 -146.455 PRESSAVG: 189360 -71.7059 -38.5886 37.8674 40.3549 -42.742 135.424 12.4098 127.438 -17.5591 GPRESSAVG: 189360 -70.288 -35.1381 31.6545 33.0594 -42.7827 129.011 17.9486 130.943 -17.6225 TIMING: 189360 CPU: 597.827, 0.00308888/step Wall: 597.827, 0.00308889/step, 0.266537 hours remaining, 236.644531 MB of memory in use. ENERGY: 189360 4056.5876 20425.8142 14763.4856 253.7543 -203125.5251 3103.9422 120.0387 0.0000 52111.2565 -108290.6459 299.4841 -160401.9024 -107934.4991 299.6877 -58.7638 -30.4039 766049.4604 -44.0024 -43.5644 PRESSURE: 189400 -313.284 -224.967 51.9185 -177.948 309.327 -7.88414 19.8876 -61.674 -407.245 GPRESSURE: 189400 -251.33 -232.437 50.8149 -198.545 220.308 62.2951 157.169 -88.9871 -291.134 PRESSAVG: 189400 -96.3356 -90.889 121.88 -31.6662 134.571 69.9325 77.1474 57.1035 33.4737 GPRESSAVG: 189400 -101.131 -97.4225 132.298 -18.7122 139.327 79.7558 72.945 65.2041 33.6105 TIMING: 189400 CPU: 597.951, 0.00308241/step Wall: 597.951, 0.00308241/step, 0.265943 hours remaining, 236.644531 MB of memory in use. ENERGY: 189400 3915.1272 20382.7862 14800.6293 249.7163 -202915.1883 2954.6105 115.3109 0.0000 52175.0622 -108321.9457 299.8508 -160497.0079 -107957.9474 299.4501 -137.0674 -107.3854 766482.1419 23.9029 23.9357 PRESSURE: 189440 211.026 -29.2389 26.1734 -25.1811 32.3895 194.669 26.6652 64.1993 24.1689 GPRESSURE: 189440 281.501 -65.3993 10.4555 -62.3599 56.8554 163.606 29.7046 80.5417 16.1162 PRESSAVG: 189440 -47.3944 -82.7537 32.9839 -53.1447 52.1082 150.912 18.9881 53.3265 52.6922 GPRESSAVG: 189440 -38.0977 -77.5019 26.3177 -56.7535 42.6848 141.798 23.4339 38.0245 51.5331 TIMING: 189440 CPU: 598.075, 0.00310882/step Wall: 598.075, 0.00310882/step, 0.268187 hours remaining, 236.644531 MB of memory in use. ENERGY: 189440 3991.1803 20480.2378 14787.1284 251.8111 -202982.7885 3046.5479 124.6712 0.0000 52051.1634 -108250.0485 299.1388 -160301.2119 -107890.3673 299.4012 89.1948 118.1575 766701.3675 19.1353 18.7068 PRESSURE: 189480 116.931 159.457 -162.765 172.382 -76.8506 -108.417 -140.557 -242.358 25.7263 GPRESSURE: 189480 175.168 263.001 -116.597 128.725 -96.3091 -44.3497 1.52511 -276.433 87.6836 PRESSAVG: 189480 3.98053 51.7031 -41.7567 53.269 21.6575 99.55 -32.2956 -42.8109 -91.5537 GPRESSAVG: 189480 0.110061 46.4643 -42.7776 52.7006 25.6764 94.9087 -35.4244 -23.9785 -92.5889 TIMING: 189480 CPU: 598.198, 0.00308205/step Wall: 598.198, 0.00308205/step, 0.265844 hours remaining, 236.644531 MB of memory in use. ENERGY: 189480 3917.8008 20527.8897 14780.1102 259.7385 -202952.6997 2971.9227 114.5740 0.0000 52088.6388 -108292.0251 299.3541 -160380.6639 -107923.7830 299.1250 21.9356 55.5142 766952.1470 -21.9719 -22.2675 PRESSURE: 189520 -291.646 298.63 46.1604 322.883 -220.441 280.146 102.224 164.242 -259.345 GPRESSURE: 189520 -246.045 213.779 46.4644 370.464 -220.692 227.747 17.8296 103.895 -241.067 PRESSAVG: 189520 -80.3433 92.3506 -59.8803 110.288 -47.7372 110.307 -16.1904 -15.4557 26.7839 GPRESSAVG: 189520 -82.1313 90.9731 -58.7242 112.097 -47.5588 118.646 -29.0096 -27.7534 27.2057 TIMING: 189520 CPU: 598.323, 0.00310356/step Wall: 598.323, 0.00310356/step, 0.267665 hours remaining, 236.679688 MB of memory in use. ENERGY: 189520 3935.6184 20637.2317 14735.5054 264.7549 -202610.7320 2771.5575 112.0283 0.0000 51851.4230 -108302.6129 297.9908 -160154.0358 -107947.9218 299.0836 -257.1436 -235.9344 767476.5541 -33.7655 -34.1614 PRESSURE: 189560 73.828 32.8883 -73.0466 69.3252 -286.583 -66.5001 -89.2486 -146.998 -123.351 GPRESSURE: 189560 54.1586 47.0812 -30.7092 8.39389 -172.134 -138.939 -89.1862 -72.7594 -137.293 PRESSAVG: 189560 45.2856 64.4604 -84.3608 102.944 -16.1109 -11.5608 -55.5677 -104.489 39.1103 GPRESSAVG: 189560 43.9156 68.1651 -86.2303 104.015 -14.0704 -12.1749 -32.4538 -102.87 39.8879 TIMING: 189560 CPU: 598.447, 0.00311176/step Wall: 598.447, 0.00311176/step, 0.268337 hours remaining, 236.679688 MB of memory in use. ENERGY: 189560 3945.7986 20442.9199 14757.2477 267.1914 -202483.1951 2947.1612 127.3989 0.0000 51804.1303 -108191.3471 297.7190 -159995.4774 -107818.0517 299.1943 -112.0354 -85.0896 767472.5473 22.7617 23.2444 PRESSURE: 189600 -18.9125 -20.9941 21.8811 4.59868 58.0608 -28.7359 -79.0751 -110.785 250.124 GPRESSURE: 189600 54.2323 -141.763 -63.5156 27.565 37.8364 -108.59 -8.87038 -80.2488 256.543 PRESSAVG: 189600 -105.57 76.9841 -35.4018 109.296 6.79057 -25.003 -88.981 -108.883 27.8103 GPRESSAVG: 189600 -107.175 76.7026 -38.9689 111.082 7.54331 -23.9836 -98.6497 -105.955 29.1233 TIMING: 189600 CPU: 598.571, 0.00310053/step Wall: 598.571, 0.00310053/step, 0.267335 hours remaining, 236.679688 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: 189600 4042.5331 20416.7970 14749.3964 256.5397 -202644.9422 2812.3089 119.4641 0.0000 52068.2348 -108179.6683 299.2369 -160247.9030 -107822.4326 298.7101 96.4240 116.2039 767774.9727 -23.6563 -23.5028 PRESSURE: 189640 -188.253 -87.6064 154.861 -84.1498 35.8487 -36.8521 12.6644 -50.5329 156.083 GPRESSURE: 189640 -79.5361 -143.37 69.6919 -94.061 55.8437 -40.2847 76.4674 8.6361 105.12 PRESSAVG: 189640 -33.3333 -42.2146 108.069 -25.5133 77.1034 117.328 -19.1338 64.8011 -14.8435 GPRESSAVG: 189640 -27.7117 -49.9139 102.6 -26.3112 72.1806 124.518 -21.3498 69.0402 -17.9802 TIMING: 189640 CPU: 598.696, 0.00312388/step Wall: 598.696, 0.00312389/step, 0.269314 hours remaining, 236.679688 MB of memory in use. ENERGY: 189640 4038.0981 20503.1565 14763.3958 253.7302 -203173.9312 3055.4970 112.7922 0.0000 52215.6286 -108231.6328 300.0839 -160447.2614 -107870.7845 299.8281 1.2261 27.1425 765844.2623 9.6422 8.8296 PRESSURE: 189680 73.53 352.499 41.1509 307.906 296.585 -183.205 -41.6208 -101.939 92.6854 GPRESSURE: 189680 146.372 436.912 36.6171 321.824 323.66 -216.318 5.24587 -139.3 80.1302 PRESSAVG: 189680 -83.6125 176.295 85.1619 154.174 36.6061 22.3935 -30.214 53.871 -16.9803 GPRESSAVG: 189680 -88.1092 181.837 90.6609 154.148 39.3239 8.40325 -30.185 47.1523 -14.9233 TIMING: 189680 CPU: 598.82, 0.00310825/step Wall: 598.82, 0.00310825/step, 0.267931 hours remaining, 236.679688 MB of memory in use. ENERGY: 189680 3920.1740 20547.0901 14735.5435 257.3551 -203099.8535 3141.0763 113.4473 0.0000 52150.4189 -108234.7484 299.7092 -160385.1673 -107881.3575 299.6519 154.2670 183.3873 765820.4675 -21.3289 -21.2362 PRESSURE: 189720 -405.861 195.265 49.9175 148.985 -52.9278 115.553 10.5549 187.409 144.491 GPRESSURE: 189720 -253.403 162.606 73.3094 91.3058 -108.74 137.769 25.1689 266.342 114.717 PRESSAVG: 189720 21.355 21.8022 12.8055 -28.9983 125.569 -58.0193 -55.3008 38.5484 64.4874 GPRESSAVG: 189720 23.6343 19.7477 22.3317 -42.7369 126.003 -56.0406 -57.1758 38.6335 60.0658 TIMING: 189720 CPU: 598.944, 0.00309617/step Wall: 598.944, 0.00309617/step, 0.266855 hours remaining, 236.679688 MB of memory in use. ENERGY: 189720 3993.7718 20577.2998 14721.2071 260.5069 -202813.3634 2809.6686 110.2659 0.0000 52214.4749 -108126.1683 300.0773 -160340.6432 -107750.6271 299.9952 -104.7659 -82.4754 765812.5934 70.4703 69.9010 PRESSURE: 189760 232.471 -85.1983 -122.976 -102.958 12.2487 154.927 -62.9634 167.013 226.75 GPRESSURE: 189760 227.883 -56.0974 -50.3208 38.5775 120.89 104.756 3.52429 98.0763 197.708 PRESSAVG: 189760 62.3145 -38.2451 -14.6178 -75.0964 -46.2106 10.2533 -0.441784 57.4161 -2.55416 GPRESSAVG: 189760 56.6489 -28.7965 -11.4006 -64.0256 -42.9116 11.4641 -1.14676 52.7525 0.948095 TIMING: 189760 CPU: 599.068, 0.00309047/step Wall: 599.068, 0.00309047/step, 0.26633 hours remaining, 236.679688 MB of memory in use. ENERGY: 189760 3920.1705 20474.5866 14700.9165 263.0253 -202689.1382 2952.0757 118.3702 0.0000 52104.3495 -108155.6440 299.4444 -160259.9935 -107787.6452 299.6148 157.1565 182.1602 765543.4033 4.5166 4.8951 PRESSURE: 189800 34.2178 -25.0696 183.748 -29.7207 -246.27 -164.114 264.221 -186.926 374.115 GPRESSURE: 189800 12.9859 -113.797 260.579 -53.8828 -209.536 -177.826 287.115 -52.493 427.575 PRESSAVG: 189800 69.9562 -74.2223 9.26954 -85.3061 6.62439 -55.5441 71.403 -64.0868 -20.3071 GPRESSAVG: 189800 72.9532 -82.5262 2.28604 -78.3027 0.671362 -49.0968 68.6712 -53.2375 -19.0551 TIMING: 189800 CPU: 599.192, 0.00310812/step Wall: 599.192, 0.00310812/step, 0.267816 hours remaining, 236.679688 MB of memory in use. ENERGY: 189800 3894.8910 20528.8565 14675.8392 246.9717 -202416.9793 2727.1171 115.4841 0.0000 52045.3047 -108182.5151 299.1051 -160227.8198 -107815.6173 299.0215 54.0209 77.0080 765691.2157 18.7578 18.1898 PRESSURE: 189840 -282.39 -232.029 55.3554 -224.993 -30.9069 -163.773 165.301 -187.898 -291.847 GPRESSURE: 189840 -191.26 -155.861 -96.8334 -238.007 -87.2145 -167.64 238.975 -233.622 -241.664 PRESSAVG: 189840 58.7534 -20.8248 47.5347 -16.4622 -158.258 -92.4211 149.952 -113.349 -26.1156 GPRESSAVG: 189840 60.2971 -18.4509 38.7516 -26.6904 -159.663 -86.6392 154.753 -123.431 -27.2293 TIMING: 189840 CPU: 599.316, 0.00310692/step Wall: 599.316, 0.00310692/step, 0.267678 hours remaining, 236.679688 MB of memory in use. ENERGY: 189840 3957.2812 20596.8504 14745.0542 256.8136 -202598.3249 2703.9831 117.9068 0.0000 52064.8886 -108155.5470 299.2176 -160220.4355 -107799.4820 298.5201 -201.7146 -173.3794 764931.3780 -41.8736 -42.1985 PRESSURE: 189880 73.0419 69.931 -227.823 107.483 -10.1608 -170.683 -103.436 -192.66 -334.264 GPRESSURE: 189880 118.803 -0.94586 -133.974 24.2157 -64.9995 -201.088 -85.1395 -134.269 -255.485 PRESSAVG: 189880 -9.35765 -73.6904 -50.7569 -55.3507 -98.539 -115.833 65.2987 -146.486 -38.8265 GPRESSAVG: 189880 -12.1642 -72.2417 -47.0074 -52.8511 -95.9158 -114.82 67.8471 -145.833 -36.2898 TIMING: 189880 CPU: 599.44, 0.00309506/step Wall: 599.44, 0.00309506/step, 0.266622 hours remaining, 236.679688 MB of memory in use. ENERGY: 189880 4049.8172 20355.1512 14813.0085 236.0017 -202982.7532 3095.7995 116.5436 0.0000 52157.6023 -108158.8292 299.7505 -160316.4315 -107791.1395 299.0030 -90.4611 -67.2271 765104.7382 -48.9077 -48.1233 PRESSURE: 189920 186.157 -71.5428 -82.0153 -42.4571 -106.069 -54.5983 26.5467 -79.2105 -211.192 GPRESSURE: 189920 167.789 48.31 -124.75 13.2298 -102.071 -190.808 53.884 16.8286 -129.659 PRESSAVG: 189920 171.668 38.3194 -68.1572 73.4388 -60.6529 -140.349 45.8684 -172.788 42.5124 GPRESSAVG: 189920 168.815 33.4742 -67.4824 79.2513 -58.7281 -153.24 50.1275 -170.023 42.2351 TIMING: 189920 CPU: 599.564, 0.0030992/step Wall: 599.564, 0.0030992/step, 0.266945 hours remaining, 236.679688 MB of memory in use. ENERGY: 189920 4001.9374 20324.9994 14871.5510 248.7260 -202752.5268 2996.3523 117.4200 0.0000 52078.0939 -108113.4467 299.2935 -160191.5407 -107743.1683 299.1360 -43.7015 -21.3137 765584.4675 51.1759 50.7739 PRESSURE: 189960 -242.546 308.558 -95.1121 288.538 -360.852 150.835 14.8918 179.85 -41.964 GPRESSURE: 189960 -276.575 315.318 -122.217 163.89 -312.267 120.24 85.9284 171.117 27.318 PRESSAVG: 189960 42.059 13.693 -107.783 16.6126 -135.106 -24.7634 1.04039 -31.0557 4.6494 GPRESSAVG: 189960 50.2893 12.8144 -109.639 15.0775 -138.573 -21.4999 -10.5799 -34.1641 2.82774 TIMING: 189960 CPU: 599.688, 0.00310039/step Wall: 599.688, 0.00310039/step, 0.267012 hours remaining, 236.679688 MB of memory in use. ENERGY: 189960 3973.3119 20449.0026 14710.7051 227.2906 -202392.8688 2727.9167 118.3260 0.0000 52115.3467 -108070.9690 299.5076 -160186.3157 -107707.5647 298.9216 -215.1207 -187.1746 766149.6897 -29.4660 -28.4854 PRESSURE: 190000 154.27 97.9415 149.537 85.2315 -238.54 227.541 169.458 333.045 -101.031 GPRESSURE: 190000 211.47 148.13 146.504 42.9337 -270.239 254.671 80.0635 214.964 -73.7302 PRESSAVG: 190000 137.22 96.1305 -15.6 81.5626 -0.157462 -52.7135 56.7478 21.9154 -6.29238 GPRESSAVG: 190000 133.517 97.2198 -12.9032 74.1226 0.910801 -54.8669 52.8754 23.2652 -4.62067 TIMING: 190000 CPU: 599.815, 0.00316297/step Wall: 599.815, 0.00316298/step, 0.272367 hours remaining, 236.679688 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: 190000 3901.6923 20634.2286 14852.6173 242.7786 -202792.3918 2908.2191 124.9549 0.0000 52120.7065 -108007.1945 299.5384 -160127.9010 -107644.2846 299.6425 -61.7668 -44.1663 765805.5980 43.5901 43.2690 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 -176.923 128.843 -68.877 116.215 142.817 -526.087 -108.319 -362.682 -78.0075 GPRESSURE: 190040 -158.797 21.2634 -12.881 197.987 144.005 -516.24 -25.0551 -248.145 -13.3172 PRESSAVG: 190040 8.13262 104.897 -118.558 86.2786 -19.6535 -39.4105 -136.871 97.5604 -26.6321 GPRESSAVG: 190040 7.15988 102.28 -117.916 91.0882 -17.4689 -28.1177 -120.238 95.9229 -26.4451 TIMING: 190040 CPU: 600.016, 0.00503118/step Wall: 600.016, 0.00503118/step, 0.433185 hours remaining, 236.679688 MB of memory in use. ENERGY: 190040 4048.1732 20507.5799 14770.5431 251.3367 -202772.7734 3023.9400 124.3137 0.0000 52081.2882 -107965.5987 299.3119 -160046.8869 -107617.0247 299.8977 -37.3712 -9.3696 765610.6383 -12.7177 -12.2514 PRESSURE: 190080 -134.033 67.7009 24.7416 42.9712 -78.8499 148.427 -19.5658 244.194 -101.333 GPRESSURE: 190080 -94.0049 158.326 8.89787 -17.1207 -65.335 115.326 -52.94 364.114 -95.6249 PRESSAVG: 190080 -31.3989 64.9452 33.4211 53.4365 49.4754 -64.5732 -20.1655 75.5104 -12.0718 GPRESSAVG: 190080 -30.6139 66.8853 31.7442 46.5452 47.7078 -72.5815 -32.7418 85.5031 -13.2427 TIMING: 190080 CPU: 600.139, 0.00308241/step Wall: 600.139, 0.00308241/step, 0.265361 hours remaining, 236.679688 MB of memory in use. ENERGY: 190080 4002.3774 20461.3776 14832.6547 247.0699 -202611.2244 2825.1582 119.7263 0.0000 52074.5959 -108048.2644 299.2734 -160122.8603 -107679.9011 299.4652 -104.7386 -84.9883 766234.3036 2.0015 1.2837 PRESSURE: 190120 444.609 135.214 -10.8179 115.206 -37.7093 80.6996 11.0726 72.9146 -251.073 GPRESSURE: 190120 563.578 191.488 13.4357 104.532 -66.0764 38.8588 8.18729 107.224 -250.338 PRESSAVG: 190120 -115.207 82.6627 35.4708 54.5065 19.9004 74.3285 31.4729 114.339 -39.7451 GPRESSAVG: 190120 -107.622 82.2299 30.2697 64.3535 17.8018 77.1707 40.2852 105.216 -44.9097 TIMING: 190120 CPU: 600.263, 0.00309695/step Wall: 600.263, 0.00309695/step, 0.266578 hours remaining, 236.679688 MB of memory in use. ENERGY: 190120 3928.4053 20553.9985 14803.2495 246.3467 -202744.7567 2973.3099 119.9121 0.0000 51981.0696 -108138.4652 298.7359 -160119.5348 -107770.3454 299.0240 51.9422 82.3878 764446.7495 -45.0171 -44.9100 PRESSURE: 190160 253.693 -7.22064 11.6765 -13.7683 70.1393 134.403 64.3288 -2.60955 217.693 GPRESSURE: 190160 218.857 -38.7383 74.3883 66.4165 150.634 169.085 -52.1226 72.0674 244.51 PRESSAVG: 190160 21.9043 72.4854 -22.4539 59.2351 -117.445 126.817 11.777 34.7862 -73.3256 GPRESSAVG: 190160 13.1999 66.5618 -16.539 61.6962 -119.334 133.068 2.95272 31.1012 -62.3204 TIMING: 190160 CPU: 600.387, 0.00309379/step Wall: 600.387, 0.00309379/step, 0.266272 hours remaining, 236.679688 MB of memory in use. ENERGY: 190160 3961.9823 20583.4204 14767.5749 251.7679 -202537.9812 2890.4254 116.2073 0.0000 51886.4862 -108080.1168 298.1923 -159966.6029 -107717.8445 299.1693 180.5083 204.6667 764267.7196 -56.2888 -56.1516 PRESSURE: 190200 -74.5209 -72.2177 -85.3837 -51.1874 -116.663 265.761 5.76602 164.518 -307.119 GPRESSURE: 190200 47.0836 -13.4943 27.8109 -25.8488 -91.6204 255.613 46.8122 124.805 -357.795 PRESSAVG: 190200 89.5905 44.8764 -40.8755 51.4146 11.691 22.9124 29.2668 -86.5901 -26.8201 GPRESSAVG: 190200 91.44 51.3242 -37.2501 40.0443 18.8565 14.367 22.9986 -80.9358 -34.0112 TIMING: 190200 CPU: 600.511, 0.0030981/step Wall: 600.511, 0.0030981/step, 0.266609 hours remaining, 236.679688 MB of memory in use. ENERGY: 190200 4044.2366 20439.3568 14817.3748 232.5365 -202734.0390 3002.0861 111.5382 0.0000 52098.5230 -107988.3869 299.4109 -160086.9099 -107618.0520 299.9713 -166.1010 -134.1106 764208.3026 24.8205 25.4284 PRESSURE: 190240 -214.049 39.3231 220.453 43.4864 -206.156 140.319 278.266 79.2711 -14.2618 GPRESSURE: 190240 -187.761 -15.7963 176.683 21.2727 -271.435 276.735 136.951 101.544 90.0266 PRESSAVG: 190240 -60.3203 44.1624 23.7353 66.8019 42.2412 148.063 103.956 57.7563 45.3178 GPRESSAVG: 190240 -64.0831 47.3097 26.7929 67.1032 41.3786 153.589 115.616 58.9118 47.0292 TIMING: 190240 CPU: 600.634, 0.0030865/step Wall: 600.634, 0.00308651/step, 0.265577 hours remaining, 236.679688 MB of memory in use. ENERGY: 190240 3923.9150 20556.8601 14773.7545 273.5261 -202547.3085 2741.2765 112.6140 0.0000 52091.2340 -108074.1284 299.3690 -160165.3624 -107719.2697 299.6702 -144.8225 -123.0567 765434.5699 9.0796 8.1082 PRESSURE: 190280 90.1628 -51.6236 -165.22 -89.8108 234.12 54.1832 -152.159 76.5135 -138.25 GPRESSURE: 190280 158.338 -69.2009 -156.147 -89.0421 222.099 4.234 -41.1568 163.688 -115.269 PRESSAVG: 190280 -49.864 -9.51899 -4.75354 -30.4458 65.3533 99.2486 29.975 84.7411 -11.2143 GPRESSAVG: 190280 -46.3824 -0.906856 -7.24641 -28.84 57.6565 90.4107 32.508 85.2921 -7.53124 TIMING: 190280 CPU: 600.757, 0.00307862/step Wall: 600.757, 0.00307862/step, 0.264864 hours remaining, 236.679688 MB of memory in use. ENERGY: 190280 3965.9380 20398.4806 14761.2131 244.5471 -202696.5274 2843.1841 121.5005 0.0000 52212.2618 -108149.4021 300.0646 -160361.6639 -107788.8483 299.6701 62.0110 88.3897 764997.4043 1.4250 1.2476 PRESSURE: 190320 328.179 66.3099 -114.858 41.3077 -192.466 -56.6094 -129.986 -1.55574 327.789 GPRESSURE: 190320 315.134 84.913 -23.2734 -28.2828 -162.298 5.94067 -149.742 -28.7586 375.685 PRESSAVG: 190320 69.0784 44.5618 -10.74 15.493 -72.8675 16.2782 -16.0153 65.061 29.8557 GPRESSAVG: 190320 60.3136 26.2017 -4.92783 19.4516 -61.6468 27.2645 -23.7502 62.1505 28.5368 TIMING: 190320 CPU: 600.883, 0.0031347/step Wall: 600.883, 0.0031347/step, 0.269654 hours remaining, 236.679688 MB of memory in use. ENERGY: 190320 3952.6212 20702.2706 14730.6269 253.5118 -202899.2175 2995.9740 120.1291 0.0000 51920.9369 -108223.1469 298.3903 -160144.0838 -107868.4391 299.0482 154.5009 176.1736 765144.7392 8.6889 9.0678 PRESSURE: 190360 250.987 -14.745 40.5816 -41.303 46.0252 -22.7333 5.04917 25.889 59.2133 GPRESSURE: 190360 252.123 19.5475 62.4041 -84.6193 91.162 -84.5399 35.0284 3.29505 94.9603 PRESSAVG: 190360 18.6679 18.4682 134.682 -9.76749 -7.56788 23.8919 112.012 63.4891 24.8922 GPRESSAVG: 190360 28.6714 31.2441 127.736 -15.8085 -11.8465 15.0021 118.478 60.1848 20.0327 TIMING: 190360 CPU: 601.006, 0.0030752/step Wall: 601.006, 0.0030752/step, 0.264501 hours remaining, 236.679688 MB of memory in use. ENERGY: 190360 3910.2763 20558.0320 14689.7883 245.0290 -202745.7235 3075.0955 110.7469 0.0000 52030.9039 -108125.8516 299.0223 -160156.7555 -107768.1249 299.3368 118.7417 146.0818 767120.7334 11.9974 12.2859 PRESSURE: 190400 -23.4915 133.586 138.812 111.629 195.175 48.3689 86.58 87.5008 377.348 GPRESSURE: 190400 37.7429 96.4333 111.628 21.908 247.795 -6.89194 111.192 68.8326 353.026 PRESSAVG: 190400 30.9531 89.3635 96.1713 58.4543 35.1795 -47.0472 50.3826 7.28056 -18.6859 GPRESSAVG: 190400 25.4706 75.6808 98.5802 57.7259 36.111 -46.0833 51.9576 8.34502 -14.3545 TIMING: 190400 CPU: 601.13, 0.00310084/step Wall: 601.13, 0.00310084/step, 0.266672 hours remaining, 236.679688 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: 190400 3950.1247 20410.7418 14772.1551 263.6667 -202757.1393 3107.1731 114.4756 0.0000 51980.5897 -108158.2126 298.7332 -160138.8023 -107803.9450 299.5527 183.0107 212.8546 766239.4375 15.8156 15.7424 PRESSURE: 190440 -259.45 153.581 194.254 163.442 98.12 -124.164 119.496 -111.393 -169.226 GPRESSURE: 190440 -177.217 105.786 176.229 126.039 132.401 -192.23 166.423 -96.0898 -188.421 PRESSAVG: 190440 86.0386 1.92838 88.8067 -4.40611 -5.33508 -30.2362 25.2143 0.430967 33.9669 GPRESSAVG: 190440 88.0581 3.33404 83.4728 4.50171 -5.04397 -34.8391 18.4612 13.0325 31.2272 TIMING: 190440 CPU: 601.254, 0.00309886/step Wall: 601.254, 0.00309886/step, 0.266468 hours remaining, 236.679688 MB of memory in use. ENERGY: 190440 4066.3312 20495.8552 14675.5651 237.1679 -202626.5228 2794.1201 115.0974 0.0000 51958.8222 -108283.5638 298.6081 -160242.3860 -107925.3124 299.2695 -110.1855 -77.7459 766664.3230 38.2235 38.0804 PRESSURE: 190480 -316.524 -65.0061 60.2243 -69.4558 -305.843 9.52473 59.44 71.9098 -387.95 GPRESSURE: 190480 -230.281 -106.513 121.594 -101.115 -267.174 122.112 12.6677 72.8764 -444.757 PRESSAVG: 190480 -67.086 31.7576 99.8565 43.1869 -20.9016 -146.901 60.1776 -109.582 -20.1849 GPRESSAVG: 190480 -64.0289 32.69 100.314 46.6071 -21.371 -137.672 56.1105 -119.704 -21.5161 TIMING: 190480 CPU: 601.377, 0.0030871/step Wall: 601.377, 0.0030871/step, 0.265422 hours remaining, 236.679688 MB of memory in use. ENERGY: 190480 3980.6231 20407.6677 14682.0151 247.1375 -203008.7815 3054.8006 109.1392 0.0000 52200.0566 -108327.3416 299.9944 -160527.3982 -107968.6969 298.5164 -336.7722 -314.0706 766257.2684 -36.0575 -35.6387 PRESSURE: 190520 257.155 -76.9655 106.18 -72.2473 -36.6791 168.389 105.697 202.668 222.525 GPRESSURE: 190520 276.028 -126.104 65.7914 116.954 -6.53341 144.206 47.1177 73.1481 259.001 PRESSAVG: 190520 11.1011 15.6706 15.4931 15.2792 -44.2184 56.8417 30.8866 99.2938 4.92123 GPRESSAVG: 190520 14.2417 23.1758 17.8399 4.30407 -47.8256 48.8773 35.0995 107.328 5.47655 TIMING: 190520 CPU: 601.501, 0.00308259/step Wall: 601.501, 0.00308259/step, 0.265 hours remaining, 236.679688 MB of memory in use. ENERGY: 190520 3869.3678 20527.4038 14727.5187 251.0610 -203068.1126 3210.7931 111.7545 0.0000 52179.8591 -108190.3545 299.8784 -160370.2137 -107828.5853 299.3022 147.6671 176.1653 765848.8270 -9.3987 -9.3691 PRESSURE: 190560 -41.5534 181.238 88.6427 180.185 414.053 7.65763 64.4678 56.3732 -230.75 GPRESSURE: 190560 3.5485 68.0011 94.0824 165.951 437.323 -6.71336 77.437 8.59915 -215.787 PRESSAVG: 190560 5.49005 15.7379 139.48 16.6705 1.94161 52.3173 123.101 97.4699 13.1874 GPRESSAVG: 190560 -1.79539 11.7952 137.353 22.7119 6.9618 52.194 121.924 91.481 18.2189 TIMING: 190560 CPU: 601.624, 0.00308304/step Wall: 601.624, 0.00308304/step, 0.265004 hours remaining, 236.679688 MB of memory in use. ENERGY: 190560 4002.1983 20534.4836 14715.3314 242.1606 -202811.6769 3054.3419 119.2825 0.0000 52029.9310 -108113.9477 299.0167 -160143.8787 -107743.1374 299.6654 47.2499 75.0280 765270.4387 6.8730 7.7951 PRESSURE: 190600 -72.6246 93.5849 224.093 78.5909 159.104 -18.383 193.281 49.6712 150.772 GPRESSURE: 190600 -9.57539 2.6146 267.163 160.127 143.525 -75.3201 243.186 51.9453 190.053 PRESSAVG: 190600 -74.4005 38.9576 151.383 28.1672 112.458 5.57206 116.589 58.955 34.0355 GPRESSAVG: 190600 -63.4406 41.3796 149.487 19.2361 105.774 3.46525 109.267 57.0811 28.8347 TIMING: 190600 CPU: 601.748, 0.00310309/step Wall: 601.748, 0.00310308/step, 0.266693 hours remaining, 236.679688 MB of memory in use. ENERGY: 190600 3993.3654 20444.2440 14727.8127 242.0913 -202934.7726 3310.3532 126.6407 0.0000 52131.9234 -107958.3420 299.6029 -160090.2654 -107599.9818 298.9463 79.0838 108.0008 764777.3248 24.0309 23.7226 PRESSURE: 190640 -231.811 179.72 -247.461 192.451 -23.0013 -182.95 -242.104 -166.845 -368.071 GPRESSURE: 190640 -149.662 131.542 -151.061 107.554 29.4812 -274.123 -195.194 -196.951 -426.114 PRESSAVG: 190640 7.60398 33.0296 40.0883 37.4224 -81.5007 -52.5028 33.6283 -3.74076 8.38546 GPRESSAVG: 190640 2.77075 25.3941 41.9653 41.4634 -77.544 -50.1536 47.7764 6.41626 10.41 TIMING: 190640 CPU: 601.873, 0.00312961/step Wall: 601.873, 0.00312961/step, 0.268938 hours remaining, 236.679688 MB of memory in use. ENERGY: 190640 3946.1960 20346.4301 14804.3034 235.1404 -202903.9740 3065.4619 122.4420 0.0000 52500.3155 -107883.6848 301.7200 -160384.0002 -107510.8333 299.7682 -207.6278 -182.0981 765869.3345 -21.8371 -21.4544 PRESSURE: 190680 -114.972 -123.267 39.6661 -60.2113 48.3062 -32.595 68.7976 -108.202 -149.783 GPRESSURE: 190680 -64.0609 -153.788 28.6786 -81.0898 72.0359 14.7922 9.86434 -155.249 -141.549 PRESSAVG: 190680 -58.9161 -3.85986 -1.39189 27.1025 102.477 21.5904 8.1612 -6.93039 4.72884 GPRESSAVG: 190680 -61.088 -1.88411 -6.08827 27.5501 105.784 23.8793 1.21443 -13.1144 1.64357 TIMING: 190680 CPU: 601.997, 0.00309698/step Wall: 601.997, 0.00309698/step, 0.266099 hours remaining, 236.679688 MB of memory in use. ENERGY: 190680 4031.4727 20507.7130 14762.3279 240.5686 -203218.7671 3257.2230 112.5765 0.0000 52348.6449 -107958.2403 300.8484 -160306.8852 -107588.8822 299.9727 -72.1499 -44.5246 765856.7016 16.0967 15.4465 PRESSURE: 190720 -97.3687 -202.918 -337.924 -144.123 93.8454 40.8564 -288.595 -61.9817 -447.72 GPRESSURE: 190720 -82.1749 -190.637 -224.874 -300.422 125.744 -26.3926 -165.991 -10.4961 -406.846 PRESSAVG: 190720 -28.0825 -41.7006 -64.6401 28.1771 73.3243 1.72141 -19.6202 -102.466 -49.4674 GPRESSAVG: 190720 -28.3465 -32.364 -52.5102 19.3773 68.3765 0.683097 -18.8905 -111.907 -43.706 TIMING: 190720 CPU: 602.12, 0.00307981/step Wall: 602.12, 0.0030798/step, 0.264589 hours remaining, 236.679688 MB of memory in use. ENERGY: 190720 4075.9932 20390.5269 14767.5260 251.3277 -202722.5862 3061.5047 117.2359 0.0000 52137.1361 -107921.3357 299.6328 -160058.4718 -107562.3218 300.3900 -150.4143 -121.0923 766177.4285 -1.4086 -1.2253 PRESSURE: 190760 234.09 92.16 18.0955 68.3718 -154.111 264.491 107.288 185.693 228.073 GPRESSURE: 190760 176.413 25.5747 77.4292 118.984 -33.5581 273.663 158.392 196.426 256.37 PRESSAVG: 190760 -134.315 -59.5504 -70.5785 -40.3376 168.24 -88.1913 3.32617 -182.247 64.4992 GPRESSAVG: 190760 -133.399 -71.1334 -82.8117 -22.4321 173.014 -90.6895 17.8452 -179.602 57.7633 TIMING: 190760 CPU: 602.243, 0.00307389/step Wall: 602.243, 0.0030739/step, 0.264048 hours remaining, 236.679688 MB of memory in use. ENERGY: 190760 3979.0908 20515.2709 14696.9026 250.4389 -202889.0220 3136.5344 115.2105 0.0000 52164.8632 -108030.7108 299.7922 -160195.5740 -107664.2852 299.6627 102.6839 133.0751 766384.5296 32.8079 32.4594 PRESSURE: 190800 -378.922 128.366 132.382 100.797 27.2743 154.229 199.403 103.999 132.853 GPRESSURE: 190800 -289.506 70.0374 202.754 93.2271 15.5156 -26.5242 158.143 63.7039 139.436 PRESSAVG: 190800 -16.7339 151.32 53.6318 116.13 54.5025 127.492 124.898 75.5196 22.1397 GPRESSAVG: 190800 -16.1605 160.882 63.7324 109.313 48.7667 126.17 109.176 83.0381 27.3495 TIMING: 190800 CPU: 602.367, 0.00309495/step Wall: 602.367, 0.00309495/step, 0.265822 hours remaining, 236.679688 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: 190800 4020.6986 20566.7894 14702.9408 245.3615 -202926.7490 3169.7495 119.2832 0.0000 51979.3323 -108122.5936 298.7259 -160101.9259 -107762.3544 299.0878 -72.9318 -44.8515 768013.6156 19.9694 19.9852 PRESSURE: 190840 -130.94 89.2099 67.3087 51.5831 -231.804 -10.9741 81.3524 -44.7502 -121.383 GPRESSURE: 190840 -147.579 92.7483 165.984 57.3284 -122.68 61.2068 -26.0528 42.6391 -133.817 PRESSAVG: 190840 -40.1773 -32.0396 -50.9435 -65.7772 -33.1955 89.4436 -6.20261 38.9145 -45.7472 GPRESSAVG: 190840 -41.4371 -37.1086 -56.8892 -63.8933 -31.9345 98.8937 0.992796 38.263 -46.3977 TIMING: 190840 CPU: 602.49, 0.00308277/step Wall: 602.49, 0.00308277/step, 0.264742 hours remaining, 236.679688 MB of memory in use. ENERGY: 190840 4043.4718 20564.5994 14729.6352 222.7171 -203128.2969 3189.3461 111.2597 0.0000 52162.1811 -108105.0865 299.7768 -160267.2676 -107748.5452 299.3064 -161.3758 -134.6918 767036.1340 -39.7067 -39.9231 PRESSURE: 190880 -369.355 16.7377 110.321 -32.8878 -130.186 62.0313 65.8795 32.0065 -20.9352 GPRESSURE: 190880 -334.156 -88.8956 85.4766 -66.5541 -133.226 -16.1959 -3.822 36.406 25.1206 PRESSAVG: 190880 -125.009 -21.6687 51.441 -68.3296 129.224 43.2985 35.6176 17.5702 -12.4963 GPRESSAVG: 190880 -123.973 -23.1779 57.422 -68.2816 126.616 43.3643 28.8283 2.37345 -9.84934 TIMING: 190880 CPU: 602.613, 0.00307266/step Wall: 602.613, 0.00307266/step, 0.263839 hours remaining, 236.679688 MB of memory in use. ENERGY: 190880 3977.0309 20494.8366 14799.2879 225.6609 -202634.2652 2909.8293 105.7853 0.0000 51925.6702 -108196.1640 298.4175 -160121.8342 -107839.1011 299.8081 -173.4918 -147.4205 768182.2481 -2.7605 -2.4021 PRESSURE: 190920 -150.495 171.532 -24.7437 135.439 198.071 -209.575 -43.869 -265.129 -150.918 GPRESSURE: 190920 -132.358 80.5592 -27.7395 111.429 254.53 -215.481 18.8269 -187.156 -144.817 PRESSAVG: 190920 -119.511 2.89417 35.434 -38.9899 93.466 -30.2668 8.9278 -80.7375 -56.6931 GPRESSAVG: 190920 -120.055 0.604931 35.3314 -31.1544 96.0371 -35.816 13.4461 -61.553 -58.7255 TIMING: 190920 CPU: 602.736, 0.0030757/step Wall: 602.736, 0.0030757/step, 0.264066 hours remaining, 236.679688 MB of memory in use. ENERGY: 190920 4031.7362 20634.6474 14771.9390 229.3146 -202767.1972 2715.1915 109.3594 0.0000 52080.0866 -108194.9225 299.3050 -160275.0091 -107831.1890 299.3431 -34.4472 -7.5487 766412.2994 -27.5793 -27.5812 PRESSURE: 190960 -278.64 -80.602 -12.5366 -108.144 -328.897 145.346 -53.4229 81.8814 0.841613 GPRESSURE: 190960 -299.323 -40.6591 43.968 -146.726 -258.371 81.6487 -42.0818 53.2271 33.8029 PRESSAVG: 190960 -17.3586 -16.0912 173.793 -43.7322 68.7621 35.8572 146.688 -31.0262 50.5003 GPRESSAVG: 190960 -23.109 -13.6433 168.949 -53.8838 70.9256 40.398 140.986 -40.7869 52.3337 TIMING: 190960 CPU: 602.86, 0.00308444/step Wall: 602.86, 0.00308444/step, 0.264782 hours remaining, 236.679688 MB of memory in use. ENERGY: 190960 4033.2075 20506.5091 14794.1941 263.3164 -203022.2851 3196.7801 120.4913 0.0000 51828.9542 -108278.8324 297.8617 -160107.7866 -107919.7669 299.0294 -202.2321 -174.6305 765936.4593 33.9679 33.3835 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: 191000 -244.462 -15.921 -32.5852 -45.0439 -295.609 99.9837 20.1491 109.378 -3.97894 GPRESSURE: 191000 -386.228 -1.71849 -53.7972 -60.0987 -208.728 131.987 -95.3985 40.7011 136.951 PRESSAVG: 191000 -107.904 4.95104 16.1509 -28.44 71.1813 -54.1891 -1.27806 -63.325 43.5491 GPRESSAVG: 191000 -104.805 12.4037 17.3148 -30.9843 66.5017 -58.9176 -0.172399 -57.7317 45.3517 TIMING: 191000 CPU: 603.094, 0.00585234/step Wall: 603.094, 0.00585234/step, 0.502326 hours remaining, 236.804688 MB of memory in use. ENERGY: 191000 3938.9154 20358.0382 14774.5120 256.3733 -202719.2244 2820.6877 127.1464 0.0000 52234.5638 -108208.9875 300.1928 -160443.5513 -107846.0475 299.3109 -181.3502 -152.6683 767887.1203 2.2754 2.3494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 PRESSURE: 191040 64.1808 300.254 -126.624 260.267 -2.03381 6.36741 -7.30619 90.3459 358.7 GPRESSURE: 191040 146.438 187.755 -82.0716 192.91 -13.6005 28.7233 11.6221 265.326 354.354 PRESSAVG: 191040 41.1872 108.892 -89.0395 78.42 37.3757 20.454 9.78944 64.5249 49.9215 GPRESSAVG: 191040 42.1614 101.393 -94.1974 77.5694 42.0082 23.8058 19.1084 60.229 42.1904 TIMING: 191040 CPU: 603.239, 0.003641/step Wall: 603.239, 0.003641/step, 0.312479 hours remaining, 236.804688 MB of memory in use. ENERGY: 191040 3994.7579 20507.7808 14725.4140 245.9080 -202986.4309 3069.3217 122.0886 0.0000 52037.6426 -108283.5173 299.0610 -160321.1600 -107918.9863 298.5039 140.2825 162.3973 766004.2393 42.8281 42.1200 PRESSURE: 191080 -294.957 82.6234 65.6218 64.0127 -97.7932 -103.751 190.649 -52.6458 253.009 GPRESSURE: 191080 -304.21 120.162 88.2697 40.9776 -18.229 -127.44 169.529 -37.0463 283.921 PRESSAVG: 191080 24.4522 -24.2369 -94.6304 -54.5568 -122.028 -69.5047 33.5974 3.61167 56.6455 GPRESSAVG: 191080 24.2893 -20.8636 -90.2379 -55.4776 -128.386 -62.1132 31.7797 -1.35096 63.7225 TIMING: 191080 CPU: 603.363, 0.00308723/step Wall: 603.363, 0.00308724/step, 0.264919 hours remaining, 236.804688 MB of memory in use. ENERGY: 191080 4003.5205 20467.6831 14816.6787 254.6138 -202821.0622 2942.9754 124.2218 0.0000 51916.7325 -108294.6365 298.3662 -160211.3689 -107936.1493 299.0866 -46.5805 -12.8394 764323.8246 -13.6435 -13.4580 PRESSURE: 191120 524.336 30.8811 22.4901 66.12 241.086 57.6343 107.924 86.682 82.1361 GPRESSURE: 191120 523.878 -23.2851 11.0031 77.9428 227.646 65.442 124.673 16.9444 168.757 PRESSAVG: 191120 48.8881 126.75 -11.8707 134.917 -19.0819 -142.256 94.9342 -104.259 28.5475 GPRESSAVG: 191120 48.4437 124.609 -17.5614 133.099 -13.6423 -153.157 92.6393 -93.7037 23.1811 TIMING: 191120 CPU: 603.486, 0.00307983/step Wall: 603.486, 0.00307982/step, 0.264249 hours remaining, 236.804688 MB of memory in use. ENERGY: 191120 3954.7405 20501.8064 14802.4959 247.2555 -203290.5597 3247.4001 125.9599 0.0000 52151.8420 -108259.0593 299.7174 -160410.9013 -107903.2218 299.4145 282.5195 306.7603 763796.8222 19.4513 19.3275 PRESSURE: 191160 -22.995 -155.092 3.40637 -105.663 -262.593 6.56553 27.5126 34.691 32.3547 GPRESSURE: 191160 -56.2167 -106.358 -7.90435 -92.9676 -136.019 -11.3534 126.712 11.6611 19.9931 PRESSAVG: 191160 4.39217 -18.108 61.9299 27.7839 -77.2929 -0.346684 122.763 20.6682 -43.3306 GPRESSAVG: 191160 6.77586 -17.1635 65.1512 29.4455 -73.1441 3.84544 120.381 12.1224 -49.4753 TIMING: 191160 CPU: 603.609, 0.00306103/step Wall: 603.609, 0.00306104/step, 0.262603 hours remaining, 236.804688 MB of memory in use. ENERGY: 191160 3986.0405 20468.4187 14843.2587 226.3416 -202954.0005 2931.5362 122.0975 0.0000 52148.3282 -108227.9791 299.6972 -160376.3072 -107862.9697 299.2745 -84.4110 -57.4143 764721.5598 -38.7438 -38.6145 PRESSURE: 191200 155.722 13.6067 139.192 62.5427 -9.73177 218.556 61.8718 254.175 -126.973 GPRESSURE: 191200 233.943 -63.0206 162.981 -36.1597 -9.82618 213.008 24.5053 331.55 -111.577 PRESSAVG: 191200 20.06 -106.117 19.8798 -52.3926 -26.5646 42.8602 3.57652 77.8551 16.0338 GPRESSAVG: 191200 19.8618 -102.037 22.5323 -48.9449 -30.0512 40.4406 1.46649 83.9828 20.9109 TIMING: 191200 CPU: 603.731, 0.00306662/step Wall: 603.731, 0.00306662/step, 0.263048 hours remaining, 236.804688 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: 191200 4048.8223 20386.1791 14815.3167 259.3475 -203106.6455 3115.2016 112.1996 0.0000 52117.7382 -108251.8405 299.5214 -160369.5787 -107877.3195 299.3593 6.3392 37.5132 764472.5526 3.1764 3.5738 PRESSURE: 191240 -80.9877 -39.5359 -57.5965 -21.8971 129.424 -193.895 -197.033 -165.268 -166.033 GPRESSURE: 191240 -109.676 -96.9306 4.3759 -29.5364 188.749 -224.965 -294.247 -139.167 -127.151 PRESSAVG: 191240 -21.8916 -5.87055 78.5901 23.3265 -73.1665 -8.15239 -49.3173 18.6662 -7.79938 GPRESSAVG: 191240 -24.0864 -18.1832 76.3866 31.9969 -79.7563 -5.9227 -52.4768 18.5069 0.192589 TIMING: 191240 CPU: 603.855, 0.00310673/step Wall: 603.855, 0.00310673/step, 0.266454 hours remaining, 236.804688 MB of memory in use. ENERGY: 191240 4043.9668 20450.8831 14814.9916 245.6912 -202756.5555 2772.4846 114.3817 0.0000 52097.8782 -108216.2783 299.4072 -160314.1565 -107851.3909 299.2522 -39.1989 -16.0261 764544.6893 -34.2858 -34.5500 PRESSURE: 191280 241.856 -186.817 85.3935 -197.389 -247.973 182.196 5.6737 125.857 575.418 GPRESSURE: 191280 275.324 -48.6594 40.427 -226.5 -197.273 171.051 -112.164 98.1529 587.591 PRESSAVG: 191280 132.994 -81.3096 94.4706 -81.1512 -75.1044 -39.6316 -19.1184 -51.2854 34.2235 GPRESSAVG: 191280 134.337 -62.5167 103.069 -89.4202 -68.3906 -38.5201 -20.8988 -51.1932 27.1952 TIMING: 191280 CPU: 603.978, 0.003075/step Wall: 603.978, 0.003075/step, 0.263698 hours remaining, 236.804688 MB of memory in use. ENERGY: 191280 3959.6232 20455.4891 14776.4617 259.6738 -203012.1010 3049.4967 116.3854 0.0000 52269.7909 -108125.1803 300.3952 -160394.9712 -107762.7433 299.5499 189.7670 221.8807 763722.5116 30.7045 31.0471 PRESSURE: 191320 -178.143 -62.6671 10.059 -81.0971 -314.205 105.257 37.169 27.0217 -216.006 GPRESSURE: 191320 -175.896 -17.043 -64.9386 -42.8814 -196.761 91.921 73.7875 119.793 -242.632 PRESSAVG: 191320 -6.63844 -59.3358 85.4912 -75.5251 2.88698 58.036 55.9087 -15.0349 31.6774 GPRESSAVG: 191320 -3.95767 -63.6529 77.2353 -86.9026 -0.189007 47.7785 55.4766 -13.211 32.0733 TIMING: 191320 CPU: 604.101, 0.00305357/step Wall: 604.101, 0.00305357/step, 0.261826 hours remaining, 236.804688 MB of memory in use. ENERGY: 191320 4036.5923 20536.6516 14704.1933 263.7313 -202644.2830 2652.6214 119.1933 0.0000 52178.3003 -108152.9995 299.8694 -160331.2998 -107782.2942 300.0205 -236.1180 -205.0962 766422.5078 9.3087 9.3089 PRESSURE: 191360 -95.1501 -107.34 149.479 -149.573 -188.442 261.267 257.518 153.526 -352.428 GPRESSURE: 191360 -65.6513 -25.2904 150.366 -38.2138 -126.003 316.562 201.411 56.6106 -362.553 PRESSAVG: 191360 18.2539 60.2515 6.90546 26.4087 -73.1634 28.82 80.7244 -68.0401 -104.912 GPRESSAVG: 191360 15.2266 51.4032 13.8048 39.3169 -74.7075 31.7986 81.2044 -65.7096 -100.922 TIMING: 191360 CPU: 604.223, 0.00306499/step Wall: 604.223, 0.00306499/step, 0.262772 hours remaining, 236.804688 MB of memory in use. ENERGY: 191360 4026.6517 20491.0018 14765.1254 239.5126 -203001.8855 2945.5906 115.5549 0.0000 52301.5877 -108116.8610 300.5779 -160418.4487 -107755.2265 299.9861 -212.0069 -184.7357 766177.2045 -53.2739 -53.4676 PRESSURE: 191400 315.387 63.4205 -125.671 53.7267 -98.261 2.59962 -12.1454 -90.4314 -13.096 GPRESSURE: 191400 218.815 63.0446 -158.507 111.384 -4.80484 -20.2843 56.7415 -125.947 60.6154 PRESSAVG: 191400 107.684 -25.1987 -56.7707 -54.7042 13.8289 59.7925 68.3171 -40.533 42.6544 GPRESSAVG: 191400 100.139 -27.3202 -56.3938 -41.1721 18.9196 62.72 78.8578 -50.0235 45.0888 TIMING: 191400 CPU: 604.346, 0.00306662/step Wall: 604.346, 0.00306662/step, 0.262877 hours remaining, 236.804688 MB of memory in use. ENERGY: 191400 3960.9657 20506.8129 14786.6280 255.1646 -203266.8494 3171.4142 116.8064 0.0000 52240.8948 -108228.1628 300.2291 -160469.0577 -107861.1534 299.4005 68.0101 91.5418 764995.0029 54.7224 54.7159 PRESSURE: 191440 -139.101 -42.058 -64.4606 -15.6701 112.251 112.119 -52.7575 -28.6051 -53.3934 GPRESSURE: 191440 38.8542 35.1069 -48.575 35.5544 34.8581 -6.11006 86.7607 -132.9 -74.4664 PRESSAVG: 191440 9.79955 52.131 -7.79438 65.0768 70.4365 178.66 51.5057 60.8537 -0.830448 GPRESSAVG: 191440 20.2695 66.971 -13.2839 41.0449 61.068 172.5 48.0163 58.3039 -3.41096 TIMING: 191440 CPU: 604.47, 0.00309572/step Wall: 604.47, 0.00309572/step, 0.265338 hours remaining, 236.804688 MB of memory in use. ENERGY: 191440 3995.3925 20503.6347 14681.9626 256.4052 -203011.5490 3054.8825 119.2469 0.0000 52243.3494 -108156.6750 300.2432 -160400.0244 -107793.2788 300.1455 -26.7478 -0.2513 765229.0194 26.4685 25.9755 PRESSURE: 191480 -64.9265 -78.569 278.582 -100.552 222.212 85.3755 234.385 -58.1551 513.916 GPRESSURE: 191480 -154.473 -54.1817 200.648 -24.8441 388.597 126.313 240.126 -7.73785 509.91 PRESSAVG: 191480 32.6216 -35.7394 53.7028 -28.4206 -86.6111 101.957 36.3388 -48.0536 44.4791 GPRESSAVG: 191480 29.3077 -38.0863 48.8681 -23.5998 -81.2374 110.557 42.5067 -44.2857 42.5504 TIMING: 191480 CPU: 604.593, 0.00308371/step Wall: 604.593, 0.00308371/step, 0.264274 hours remaining, 236.804688 MB of memory in use. ENERGY: 191480 3936.5666 20494.5699 14724.3585 255.5244 -203004.1246 3085.3829 124.6457 0.0000 52312.9524 -108070.1242 300.6433 -160383.0766 -107707.2337 299.7745 223.7338 248.0114 764678.2984 -3.1701 -3.1264 PRESSURE: 191520 -377.066 -169.569 247.439 -251.305 85.1564 119.883 217.176 104.813 -172.918 GPRESSURE: 191520 -298.685 -38.1156 174.01 -248.784 106.136 70.2777 206.653 116.744 -189.355 PRESSAVG: 191520 -73.3643 123.985 129.208 68.6289 124.254 59.291 90.15 -8.40702 -23.1029 GPRESSAVG: 191520 -71.3037 124.759 136.317 70.0317 123.068 56.531 76.8343 -13.1303 -25.3506 TIMING: 191520 CPU: 604.716, 0.00308299/step Wall: 604.716, 0.00308299/step, 0.264178 hours remaining, 236.804688 MB of memory in use. ENERGY: 191520 3999.8876 20590.6398 14761.3868 250.4409 -202709.7204 2768.4382 127.1555 0.0000 52044.0397 -108167.7318 299.0978 -160211.7715 -107810.9332 299.7185 -154.9427 -127.3013 766613.8039 9.2624 8.8046 PRESSURE: 191560 -269.483 150.09 -185.904 51.2176 61.2073 -153.536 -228.251 -70.189 -194.918 GPRESSURE: 191560 -275.641 100.355 -224.344 -13.688 142.052 -146.995 -254.102 -7.62543 -190.453 PRESSAVG: 191560 -12.9839 120.08 48.7386 17.758 33.2334 -16.2365 20.2322 14.4258 -13.8451 GPRESSAVG: 191560 -20.9865 111.412 49.4021 12.4975 32.5246 -12.7079 21.4461 8.19265 -6.14384 TIMING: 191560 CPU: 604.84, 0.00309534/step Wall: 604.84, 0.00309534/step, 0.265202 hours remaining, 236.804688 MB of memory in use. ENERGY: 191560 3944.3909 20603.9125 14707.6542 248.7202 -202696.1694 2985.4685 114.2455 0.0000 51948.4924 -108143.2852 298.5487 -160091.7776 -107788.2358 299.3411 -134.3978 -108.0142 767228.4870 2.1348 1.7981 PRESSURE: 191600 -46.9916 87.5624 -126.223 36.9848 -101.289 -195.061 -178.52 -64.1403 227.274 GPRESSURE: 191600 -17.95 125.521 -141.707 62.4421 -73.2469 -146.896 -75.5537 -54.2133 254.699 PRESSAVG: 191600 -81.6688 56.0564 123.531 -18.1699 188.548 -203.22 65.084 -79.6365 -2.91677 GPRESSAVG: 191600 -79.1389 61.3507 118.347 -13.145 193.37 -206.078 65.0977 -67.3918 -9.19842 TIMING: 191600 CPU: 604.963, 0.00308203/step Wall: 604.963, 0.00308203/step, 0.264027 hours remaining, 236.804688 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: 191600 3971.6586 20454.1718 14767.5197 253.3466 -202795.7499 3063.8247 117.3231 0.0000 52150.8377 -108017.0678 299.7116 -160167.9055 -107640.6428 300.0535 26.3311 54.5006 767848.0623 34.6543 35.0108 PRESSURE: 191640 222.419 140.696 -28.847 151.99 52.4514 -119.886 -71.8396 -43.676 -16.5875 GPRESSURE: 191640 195.101 175.89 53.5094 22.6973 208.097 -111.461 -55.0962 -30.465 -58.0169 PRESSAVG: 191640 -23.0165 -3.57116 -20.277 -21.207 -42.9874 -135.561 -69.7174 -28.7526 13.8895 GPRESSAVG: 191640 -23.593 0.355485 -12.8833 -24.6845 -46.7741 -136.919 -64.2528 -27.7183 17.4169 TIMING: 191640 CPU: 605.087, 0.0030794/step Wall: 605.087, 0.00307941/step, 0.263768 hours remaining, 236.804688 MB of memory in use. ENERGY: 191640 3962.3152 20478.1418 14808.5915 259.7703 -202897.6371 3105.6490 115.4936 0.0000 52258.2668 -107909.4089 300.3290 -160167.6758 -107552.1211 299.9365 86.0944 115.0607 767455.0487 -17.3715 -17.6501 PRESSURE: 191680 327.758 -210.584 103.323 -157.432 92.146 -105.175 39.5128 -78.7791 -235.913 GPRESSURE: 191680 307.121 -158.497 140.41 -132.8 83.6297 -34.7825 47.442 -7.01477 -98.246 PRESSAVG: 191680 35.9988 70.5323 -51.469 106.334 -62.5925 -130.746 -111.89 -81.8213 -6.69399 GPRESSAVG: 191680 34.2163 66.0516 -59.5482 112.858 -60.4984 -123.893 -113.918 -87.9299 -7.43332 TIMING: 191680 CPU: 605.21, 0.0030793/step Wall: 605.21, 0.00307929/step, 0.263724 hours remaining, 236.804688 MB of memory in use. ENERGY: 191680 3981.5211 20538.1253 14737.9031 253.5723 -202889.2154 3168.0694 128.6045 0.0000 52241.7746 -107839.6452 300.2342 -160081.4197 -107485.4533 299.8450 61.3304 97.5015 766860.9153 -11.0959 -11.2384 PRESSURE: 191720 -0.784305 27.0289 52.6298 77.7928 -7.56697 -85.7039 69.6944 -71.6138 184.748 GPRESSURE: 191720 7.1516 37.5971 60.8461 113.371 42.1904 -163.527 56.7381 -104.857 184.085 PRESSAVG: 191720 44.1623 -59.7555 -41.1472 -6.10778 -17.6312 -162.839 -65.3399 -137.914 -12.2765 GPRESSAVG: 191720 49.0141 -52.8031 -31.4121 -11.4133 -17.3465 -167.055 -68.6562 -121.479 -17.9183 TIMING: 191720 CPU: 605.333, 0.00309134/step Wall: 605.333, 0.00309134/step, 0.264722 hours remaining, 236.804688 MB of memory in use. ENERGY: 191720 3914.6878 20435.3150 14706.3366 242.4803 -202656.6776 2918.1224 125.6665 0.0000 52372.7960 -107941.2729 300.9872 -160314.0689 -107572.0643 300.2203 58.7988 77.8088 767075.5296 4.7515 4.5831 PRESSURE: 191760 -493.262 103.497 81.4789 88.8237 -167.097 -254.839 122.899 -270.427 -437.251 GPRESSURE: 191760 -412.586 45.6617 47.7757 42.5536 -109.002 -264.842 110.781 -95.6237 -498.622 PRESSAVG: 191760 140.153 -33.4031 -71.4075 -9.96444 -120.972 -110.821 -42.7782 -117.912 -18.8876 GPRESSAVG: 191760 133.366 -45.8128 -78.3045 -6.41622 -115.949 -113.416 -37.5518 -127.237 -17.0746 TIMING: 191760 CPU: 605.456, 0.00306999/step Wall: 605.456, 0.00306999/step, 0.262859 hours remaining, 236.804688 MB of memory in use. ENERGY: 191760 4083.7198 20551.9616 14713.8937 247.5924 -202648.0826 2778.3650 127.5393 0.0000 52119.6324 -108025.3786 299.5322 -160145.0110 -107650.0720 298.9321 -365.8700 -340.0702 766879.3167 0.0978 0.1140 PRESSURE: 191800 -248.908 16.8942 45.6443 -18.723 -117.121 173.619 72.1512 145.82 -104.346 GPRESSURE: 191800 -295.238 130.548 13.1385 -14.6161 16.626 94.7751 204.974 17.5122 -122.722 PRESSAVG: 191800 -24.1887 99.7844 -11.5393 72.0041 126.542 37.5424 29.9076 22.3737 -39.6101 GPRESSAVG: 191800 -19.067 102.253 -11.5625 72.0745 120.565 35.798 30.8805 18.0135 -39.3643 TIMING: 191800 CPU: 605.579, 0.00307338/step Wall: 605.579, 0.00307338/step, 0.263115 hours remaining, 236.804688 MB of memory in use. ENERGY: 191800 3898.4752 20507.0803 14720.6763 249.0638 -202499.0258 2831.7347 124.5176 0.0000 52057.8639 -108109.6141 299.1773 -160167.4780 -107740.8337 299.9158 -156.7918 -133.7778 766860.0938 20.9144 20.7111 PRESSURE: 191840 -346.709 -71.9742 69 -140.06 -327.983 -206.909 31.7274 -241.68 -401.32 GPRESSURE: 191840 -182.534 -53.3696 0.415894 -26.7326 -364.256 -150.658 121.536 -172.953 -455.488 PRESSAVG: 191840 -22.2079 71.4387 95.5803 17.4077 -11.583 -53.4224 82.4787 -93.2865 -29.765 GPRESSAVG: 191840 -21.24 68.0096 90.6534 8.47344 -14.8087 -50.3592 84.7471 -89.6019 -30.1536 TIMING: 191840 CPU: 605.703, 0.00309608/step Wall: 605.703, 0.00309608/step, 0.265024 hours remaining, 236.804688 MB of memory in use. ENERGY: 191840 3986.3701 20417.7083 14667.2444 257.4988 -202474.7152 2807.7075 122.1834 0.0000 51998.1893 -108217.8133 298.8343 -160216.0026 -107853.3321 299.1236 -358.6707 -334.0927 767701.6326 -21.1853 -22.0674 PRESSURE: 191880 -82.8264 -113.784 300.1 -180.877 -53.2558 37.5117 241.046 3.92454 -129.856 GPRESSURE: 191880 -18.4983 -12.8979 244.098 -149.492 0.838871 34.2368 172.38 -25.5324 -151.576 PRESSAVG: 191880 4.11036 78.6005 -5.26581 6.01735 92.6301 -10.2806 -50.0105 -44.7355 -7.4748 GPRESSAVG: 191880 6.44162 85.2243 5.22036 24.3396 95.6668 -12.9977 -60.9138 -49.8631 -10.3119 TIMING: 191880 CPU: 605.827, 0.00308677/step Wall: 605.827, 0.00308676/step, 0.264192 hours remaining, 236.804688 MB of memory in use. ENERGY: 191880 3983.4329 20568.9523 14708.2926 237.1202 -202884.0611 2936.6126 115.8275 0.0000 52122.6143 -108211.2086 299.5494 -160333.8229 -107856.0867 299.4249 -88.6461 -56.4117 765914.7777 29.7552 30.5989 PRESSURE: 191920 -345.775 62.1931 -66.4937 25.7887 -347.598 -187.472 -107.742 -239.334 -288.219 GPRESSURE: 191920 -348.249 85.1274 -48.3439 -58.4767 -330.118 -161.371 -117.088 -204.342 -251.069 PRESSAVG: 191920 -12.4862 7.79421 10.1697 -44.7773 15.2905 24.7085 -46.8202 -19.0835 -23.015 GPRESSAVG: 191920 -21.6814 -0.247285 7.67938 -55.0925 22.2561 31.3421 -41.6059 -22.2031 -23.1962 TIMING: 191920 CPU: 605.949, 0.00307202/step Wall: 605.949, 0.00307202/step, 0.262897 hours remaining, 236.804688 MB of memory in use. ENERGY: 191920 3936.6259 20497.1841 14730.8692 249.5165 -202360.5224 2425.4063 120.5150 0.0000 52106.1298 -108294.2758 299.4546 -160400.4055 -107931.0518 299.5614 -327.1973 -309.8121 766901.7674 -6.7369 -7.5405 PRESSURE: 191960 -298.901 214.958 111.247 201.83 -357.018 407.968 91.1598 423.74 -234.954 GPRESSURE: 191960 -297.928 347.828 82.4646 199.471 -328.411 371.683 110.458 402.253 -179.18 PRESSAVG: 191960 11.8201 77.491 120.616 55.7783 63.9254 34.5073 94.2878 13.2404 24.4284 GPRESSAVG: 191960 8.45569 90.909 116.826 53.4882 52.3761 28.7196 96.4622 23.4789 40.652 TIMING: 191960 CPU: 606.073, 0.00309207/step Wall: 606.073, 0.00309207/step, 0.264578 hours remaining, 236.804688 MB of memory in use. ENERGY: 191960 4026.5694 20578.9970 14762.7093 243.1158 -202929.9244 2857.5550 124.4705 0.0000 52028.3881 -108308.1193 299.0079 -160336.5074 -107953.5433 299.4946 -296.9577 -268.5063 765474.0226 33.3913 33.8279 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: 192000 -40.9625 125.631 -189.55 130.794 21.0768 67.9899 -199.083 69.7775 -63.4895 GPRESSURE: 192000 -31.7528 -5.90045 -235.309 181.433 74.5794 53.6187 -197.563 140.87 -60.5806 PRESSAVG: 192000 21.5916 142.381 -103.26 139.436 55.0632 80.7332 -119.746 95.3218 2.96762 GPRESSAVG: 192000 25.7136 131.627 -101.084 139.999 59.9698 89.2643 -118.147 85.5989 -6.26606 TIMING: 192000 CPU: 606.279, 0.00515241/step Wall: 606.279, 0.00515241/step, 0.440817 hours remaining, 236.804688 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: 192000 3954.2179 20584.4798 14811.3134 240.8637 -203062.8949 3181.0576 121.7139 0.0000 51836.3511 -108332.8975 297.9042 -160169.2486 -107965.6124 299.2876 -27.7917 -5.9180 764876.5030 26.5408 26.4725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 PRESSURE: 192040 58.2332 -140.625 98.603 -81.8537 -210.935 166.391 88.251 131.665 -211.042 GPRESSURE: 192040 126.487 -146.867 121.796 -41.1503 -105.729 175.276 66.1794 94.8499 -287.855 PRESSAVG: 192040 -64.2629 -59.8602 -20.8244 -31.127 -28.0097 10.2139 -20.4313 -11.2845 70.2207 GPRESSAVG: 192040 -54.9029 -60.8657 -23.1805 -23.5294 -25.3384 2.46932 -24.4607 -7.1414 58.6122 TIMING: 192040 CPU: 606.417, 0.00344368/step Wall: 606.417, 0.00344368/step, 0.294588 hours remaining, 236.804688 MB of memory in use. ENERGY: 192040 3979.9898 20740.0200 14735.2958 252.9338 -202704.8085 2916.6801 115.3847 0.0000 51696.1109 -108268.3935 297.0983 -159964.5044 -107912.0099 298.9782 -121.2479 -89.0325 765813.0761 -7.3507 -7.2097 PRESSURE: 192080 349.038 13.0425 -172.831 140.25 73.0091 108.555 -128.282 33.8572 0.150619 GPRESSURE: 192080 362.286 86.5818 -199.57 18.278 114.79 34.4914 -70.9575 -19.8314 14.3791 PRESSAVG: 192080 103.11 -61.8359 -91.4148 32.0288 -38.1092 80.9157 -87.2916 24.1741 -32.9198 GPRESSAVG: 192080 93.6968 -60.5143 -90.0152 17.8716 -38.9391 80.5926 -79.5072 15.9446 -22.1815 TIMING: 192080 CPU: 606.54, 0.00308898/step Wall: 606.54, 0.00308898/step, 0.264211 hours remaining, 236.804688 MB of memory in use. ENERGY: 192080 3904.1749 20475.1060 14790.4235 230.5289 -203001.6449 2952.5775 119.5002 0.0000 52308.5183 -108220.8156 300.6178 -160529.3339 -107854.2734 300.3004 140.7325 163.8182 765024.4361 10.6937 10.8587 PRESSURE: 192120 -452.662 -74.495 -12.3563 67.0887 -362.003 35.2463 30.8631 -1.00878 46.1655 GPRESSURE: 192120 -446.805 -60.2306 -52.9571 130.907 -356.175 42.8776 54.561 32.1745 107.56 PRESSAVG: 192120 -31.4819 18.2022 -94.1028 157.226 -84.3247 46.1122 -37.8401 -7.64686 -22.4708 GPRESSAVG: 192120 -24.7087 23.0156 -89.5697 161.161 -90.697 50.652 -43.4649 4.81713 -24.4158 TIMING: 192120 CPU: 606.664, 0.00308548/step Wall: 606.664, 0.00308548/step, 0.263877 hours remaining, 236.804688 MB of memory in use. ENERGY: 192120 3968.9276 20536.2512 14755.2095 252.4150 -202569.4087 2697.4863 124.5814 0.0000 52065.6614 -108168.8764 299.2221 -160234.5378 -107804.5218 299.3326 -256.1665 -231.8064 767868.6104 -46.0925 -46.6072 PRESSURE: 192160 39.8721 -57.656 122.347 49.159 -65.6946 90.2552 105.022 95.1951 82.1201 GPRESSURE: 192160 72.1691 -70.5078 176.11 95.901 -19.4201 84.7167 -24.1119 190.31 85.8957 PRESSAVG: 192160 50.5684 -39.8759 -3.36733 89.8754 -66.7158 117.393 10.7475 96.8031 58.9009 GPRESSAVG: 192160 46.148 -49.5777 -7.12625 99.7818 -64.3904 109.468 6.47224 89.3454 61.0355 TIMING: 192160 CPU: 606.787, 0.00308889/step Wall: 606.787, 0.00308889/step, 0.264134 hours remaining, 236.804688 MB of memory in use. ENERGY: 192160 3966.6300 20432.5499 14789.8161 233.2997 -203132.1771 3168.0426 107.7302 0.0000 52308.2923 -108125.8163 300.6165 -160434.1086 -107764.9158 299.6840 18.7658 46.2149 766713.7539 14.2512 14.2644 PRESSURE: 192200 10.7294 4.65077 50.2012 62.1129 -188.264 -116.174 2.44197 -80.6804 118.661 GPRESSURE: 192200 54.9915 -23.8718 41.2736 200.612 -48.3187 -217.209 -43.5184 52.3969 2.39349 PRESSAVG: 192200 -56.006 -70.382 -84.3174 7.50372 11.1922 -26.2685 -128.796 -3.86718 -15.3615 GPRESSAVG: 192200 -53.3886 -60.5561 -80.5715 3.25803 14.6186 -24.134 -126.002 4.57476 -20.4899 TIMING: 192200 CPU: 606.911, 0.00308611/step Wall: 606.911, 0.00308611/step, 0.263863 hours remaining, 236.804688 MB of memory in use. ENERGY: 192200 3962.9890 20313.9293 14779.0893 261.1441 -202663.2387 2859.0630 126.8588 0.0000 52035.8004 -108324.3647 299.0505 -160360.1651 -107958.2577 299.1303 -19.6245 3.0221 767223.5644 -20.0585 -19.7533 PRESSURE: 192240 -154.656 55.4898 116.449 96.3747 -333.965 -131.804 102.218 -109.037 252.487 GPRESSURE: 192240 -65.2806 -67.6189 128.691 -14.3771 -321.048 -124.636 183.875 33.5259 221.103 PRESSAVG: 192240 34.8933 -37.0206 50.3968 12.7655 -114.928 -27.2953 11.5863 3.43841 -38.4916 GPRESSAVG: 192240 33.2377 -39.0838 40.8174 9.33337 -117.018 -33.1193 17.974 3.06011 -35.6106 TIMING: 192240 CPU: 607.036, 0.00312243/step Wall: 607.036, 0.00312242/step, 0.266933 hours remaining, 236.804688 MB of memory in use. ENERGY: 192240 3900.4227 20378.8578 14697.5725 239.0778 -202445.6014 2665.5405 128.2179 0.0000 52102.6233 -108333.2889 299.4345 -160435.9122 -107966.2755 298.8487 -78.7116 -55.0753 767222.2626 -39.5089 -39.7968 PRESSURE: 192280 172.471 35.8227 -120.918 29.537 319.917 -54.1012 -91.632 -61.777 191.199 GPRESSURE: 192280 219.311 140.812 -133.095 39.773 402.162 -40.6245 -119.201 -86.2686 139.069 PRESSAVG: 192280 -49.1948 19.531 -13.7569 28.7014 -22.3686 -135.924 -2.1019 -133.236 13.7795 GPRESSAVG: 192280 -48.5102 23.6362 -5.47587 30.3768 -19.8617 -122.083 -8.55331 -142.573 10.3823 TIMING: 192280 CPU: 607.159, 0.00307669/step Wall: 607.159, 0.00307669/step, 0.262989 hours remaining, 236.804688 MB of memory in use. ENERGY: 192280 3934.5858 20456.3117 14716.8214 266.6663 -203242.2391 3230.0931 120.4955 0.0000 52278.4705 -108238.7947 300.4451 -160517.2652 -107880.5226 299.4127 227.8625 253.5144 766476.4379 -19.2613 -19.3299 LDB: ============= START OF LOAD BALANCING ============== 620.354 LDB: ============== END OF LOAD BALANCING =============== 620.354 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 620.356 PRESSURE: 192320 10.7868 109.706 75.7934 86.34 -119.827 -100.041 63.1524 -56.5318 9.36459 GPRESSURE: 192320 99.0288 129.756 62.5429 -17.1342 -150.961 -152.536 86.4973 -166.344 27.6409 PRESSAVG: 192320 26.7037 63.502 -117.113 50.7153 99.3371 -182.492 -103.099 -165.008 40.8135 GPRESSAVG: 192320 28.6538 65.9739 -116.712 46.1103 96.3971 -193.114 -92.3955 -159.282 42.2895 TIMING: 192320 CPU: 607.285, 0.00314415/step Wall: 607.285, 0.00314415/step, 0.26872 hours remaining, 233.992188 MB of memory in use. ENERGY: 192320 3972.3040 20480.2132 14717.4384 264.7514 -203031.4507 3027.9736 121.2668 0.0000 52198.8437 -108248.6597 299.9875 -160447.5033 -107886.5662 299.4381 -33.2253 -8.0970 767435.9308 55.6181 55.7801 PRESSURE: 192360 -131.02 17.4586 -68.8499 4.52442 211.151 -18.3674 -107.946 3.5127 108.839 GPRESSURE: 192360 -88.3 85.5082 -5.20457 -20.9974 309.243 4.09938 -127.871 -120.954 68.435 PRESSAVG: 192360 -7.48458 84.044 10.8849 71.2096 -36.2765 -63.3787 -17.2267 -38.7688 -41.6589 GPRESSAVG: 192360 -9.40771 85.3411 10.3835 73.6144 -35.9263 -55.7666 -34.5982 -41.9046 -40.1318 TIMING: 192360 CPU: 607.408, 0.00308829/step Wall: 607.408, 0.00308829/step, 0.263911 hours remaining, 233.992188 MB of memory in use. ENERGY: 192360 4020.0356 20458.4886 14819.9329 237.4302 -202850.5314 3198.6524 120.4093 0.0000 51765.7455 -108229.8369 297.4985 -159995.5824 -107869.6366 298.9555 62.9898 96.4593 766909.7849 -28.4733 -28.4886 LDB: ============= START OF LOAD BALANCING ============== 620.665 LDB: Largest compute 7020 load 0.030454 is 15.6% of average load 0.195750 LDB: Average compute 0.004370 is 2.2% of average load 0.195750 LDB: TIME 620.669 LOAD: AVG 0.19575 MAX 0.216822 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 233.992 MB LDB: TIME 620.669 LOAD: AVG 0.19575 MAX 0.216822 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.992 MB LDB: TIME 620.669 LOAD: AVG 0.19575 MAX 0.216822 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 233.992 MB LDB: ============== END OF LOAD BALANCING =============== 620.671 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 620.676 PRESSURE: 192400 290.488 160.943 84.6882 168.929 -29.9305 144.317 42.4661 110.58 223.199 GPRESSURE: 192400 346.099 103.091 126.294 30.4111 -50.069 118.637 -61.353 211.159 246.72 PRESSAVG: 192400 48.1499 32.0624 -9.35229 27.2507 29.2477 -3.97094 -64.2377 -5.31429 42.6109 GPRESSAVG: 192400 48.8722 22.4421 -8.06593 29.0122 27.8929 -7.9076 -61.049 -6.0236 42.739 TIMING: 192400 CPU: 607.543, 0.00337262/step Wall: 607.543, 0.00337262/step, 0.288172 hours remaining, 232.968750 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: 192400 3929.2843 20480.9300 14786.6076 248.7310 -202813.2852 3074.2363 127.8429 0.0000 52033.2064 -108132.4466 299.0356 -160165.6530 -107776.9584 299.0542 161.2522 180.9167 767678.2193 40.0028 39.8347 PRESSURE: 192440 -23.7388 -7.11367 -135.27 -2.40959 -14.3066 142.608 -171.543 66.1365 -387.581 GPRESSURE: 192440 -44.86 63.0521 -152.003 31.2205 70.7284 137.142 -91.2813 111.752 -361.383 PRESSAVG: 192440 19.1458 30.9302 -8.79984 38.9473 -147.665 104.427 -46.8833 47.4804 -7.77667 GPRESSAVG: 192440 23.9996 38.01 -10.571 39.8475 -149.746 110.337 -36.9749 51.3616 -11.1048 TIMING: 192440 CPU: 607.666, 0.00307361/step Wall: 607.666, 0.00307361/step, 0.262589 hours remaining, 232.968750 MB of memory in use. ENERGY: 192440 4080.8224 20542.4182 14735.8441 263.7981 -202831.3154 2977.8421 127.2908 0.0000 51960.1280 -108143.1716 298.6156 -160103.2996 -107786.8497 298.7795 -141.8756 -111.8381 767295.5025 -45.4321 -45.6170 PRESSURE: 192480 -152.073 -58.8835 -293.971 -37.9974 165.18 164.429 -331.111 141.524 80.9737 GPRESSURE: 192480 -113.508 29.8417 -209.511 -153.869 150.915 211.396 -277.975 121.239 149.612 PRESSAVG: 192480 -29.3856 -36.6414 -71.4466 -20.7859 18.2525 100.412 -97.3436 38.5381 71.6934 GPRESSAVG: 192480 -32.2834 -43.2818 -82.0576 -20.9381 18.3546 94.7544 -97.9922 32.8493 76.278 TIMING: 192480 CPU: 607.789, 0.00307975/step Wall: 607.789, 0.00307975/step, 0.263079 hours remaining, 232.968750 MB of memory in use. ENERGY: 192480 4046.9542 20374.7656 14804.9900 246.4628 -202774.3412 3005.3218 125.0775 0.0000 52167.7763 -108002.9929 299.8089 -160170.7692 -107635.3005 299.4174 31.3602 62.3394 768294.5541 20.1868 20.7831 PRESSURE: 192520 237.576 -50.3631 290.929 0.892565 -4.51216 -21.0653 242.193 -1.03412 -236.005 GPRESSURE: 192520 202.314 -76.9987 310.858 -107.059 86.1808 -30.1796 188.138 9.10352 -202.606 PRESSAVG: 192520 82.4143 -106.417 -16.6667 -72.0809 -46.7317 47.1349 -64.3911 48.0218 -9.05209 GPRESSAVG: 192520 85.046 -105.097 -4.28398 -72.476 -46.2887 52.6673 -67.3604 52.7254 -10.7712 TIMING: 192520 CPU: 607.912, 0.0030714/step Wall: 607.912, 0.0030714/step, 0.262331 hours remaining, 232.968750 MB of memory in use. ENERGY: 192520 4006.5256 20439.6466 14790.9888 265.9405 -202500.2899 2882.4049 116.8370 0.0000 51952.9991 -108044.9475 298.5746 -159997.9466 -107683.9982 299.6330 -0.9803 28.6296 768336.4502 8.8769 9.3287 PRESSURE: 192560 15.9571 59.9296 20.2117 71.144 -52.9944 84.868 -82.3263 81.9229 200.856 GPRESSURE: 192560 70.5355 84.5312 61.3889 -44.5879 -41.0634 61.6407 -86.3683 31.4091 200.41 PRESSAVG: 192560 -15.5863 -72.4742 80.9557 -35.6032 -11.8664 -59.0238 0.975447 -48.5449 7.08037 GPRESSAVG: 192560 -20.6372 -69.2121 80.1951 -36.8617 -5.13831 -64.1164 -2.8624 -50.3323 4.56536 TIMING: 192560 CPU: 608.036, 0.00309504/step Wall: 608.036, 0.00309504/step, 0.264316 hours remaining, 232.968750 MB of memory in use. ENERGY: 192560 3996.2474 20440.6479 14792.8695 255.0038 -202677.3805 2985.6212 121.9024 0.0000 52081.0787 -108004.0098 299.3107 -160085.0885 -107641.4494 298.9254 54.6063 76.6274 766780.9876 -6.7908 -7.0700 PRESSURE: 192600 32.0004 30.083 -23.8736 -29.249 104.848 65.9784 -92.4799 98.9405 -50.064 GPRESSURE: 192600 35.8805 5.56789 52.6111 -65.7644 75.1032 21.8863 -0.96933 152.778 51.2207 PRESSAVG: 192600 22.7357 -30.2093 123.995 -52.5316 -68.9231 -28.1757 39.6735 -26.7036 55.4099 GPRESSAVG: 192600 25.9696 -27.4013 122.065 -57.65 -77.538 -30.4269 37.3367 -26.3027 59.9122 TIMING: 192600 CPU: 608.16, 0.0030964/step Wall: 608.16, 0.0030964/step, 0.264399 hours remaining, 232.968750 MB of memory in use. ENERGY: 192600 3970.7371 20565.5477 14790.4473 245.6067 -202509.2276 2968.7683 125.4282 0.0000 51907.6957 -107934.9967 298.3142 -159842.6924 -107578.1732 298.9073 28.9280 54.0681 766911.9787 3.0742 2.7813 PRESSURE: 192640 313.081 -22.0262 -43.1136 -95.3306 178.796 1.6182 -75.6424 50.8856 330.76 GPRESSURE: 192640 378.11 31.4328 -60.8463 -7.59293 179.699 -62.3755 -14.9711 16.1286 328.339 PRESSAVG: 192640 -54.1535 38.8573 -21.4055 -34.4518 -75.4311 -33.0585 -71.506 14.4429 60.4729 GPRESSAVG: 192640 -55.8485 44.8651 -28.4274 -27.8285 -70.4984 -33.118 -68.222 17.9346 58.6035 TIMING: 192640 CPU: 608.284, 0.00310102/step Wall: 608.284, 0.00310102/step, 0.264758 hours remaining, 232.968750 MB of memory in use. ENERGY: 192640 3956.1108 20472.8097 14773.9716 249.6956 -202890.1559 3158.9567 118.6302 0.0000 52333.5288 -107826.4526 300.7615 -160159.9814 -107467.5803 299.4207 274.2123 295.3828 766165.5355 -23.0372 -22.5811 PRESSURE: 192680 56.6228 111.194 134.786 104.397 -231.639 -62.5157 150.227 -51.529 -450.687 GPRESSURE: 192680 50.5905 80.4464 71.3445 93.2946 -239.408 -19.7008 233.213 -49.1231 -363.83 PRESSAVG: 192680 101.251 58.0304 73.1658 14.0059 -74.3801 -126.036 68.6696 -95.3772 -53.8047 GPRESSAVG: 192680 100.037 45.8764 72.706 9.88624 -78.0267 -129.493 73.2115 -94.4793 -49.7736 TIMING: 192680 CPU: 608.409, 0.00312878/step Wall: 608.409, 0.00312878/step, 0.267094 hours remaining, 232.968750 MB of memory in use. ENERGY: 192680 3935.5659 20537.4569 14749.3561 244.2906 -202387.3012 2788.1297 126.6297 0.0000 52170.4847 -107835.3876 299.8245 -160005.8723 -107473.1296 299.8267 -208.5678 -184.2157 768155.7566 -8.9780 -9.2545 PRESSURE: 192720 153.652 -98.5021 110.751 -41.0774 110.416 5.47048 161.636 61.6344 -268.789 GPRESSURE: 192720 185.405 24.432 215.632 44.8147 91.1501 52.6238 9.63368 45.4794 -198.527 PRESSAVG: 192720 60.0325 25.5876 -12.5788 56.6977 -22.3933 -52.7889 27.6481 -16.2702 -56.7925 GPRESSAVG: 192720 58.6036 24.8443 -9.09642 63.7075 -20.5332 -44.4719 26.244 -22.3306 -57.6442 TIMING: 192720 CPU: 608.534, 0.00312475/step Wall: 608.534, 0.00312475/step, 0.266715 hours remaining, 232.968750 MB of memory in use. ENERGY: 192720 3940.0767 20519.4885 14729.4879 244.3880 -202936.4164 3196.7030 124.0848 0.0000 52413.4620 -107768.7255 301.2209 -160182.1874 -107391.1020 300.1787 -1.5737 26.0092 766764.5912 -6.3844 -6.5246 PRESSURE: 192760 -186.165 77.9733 1.04483 159.427 28.6367 -163.881 10.039 -144.153 -115.712 GPRESSURE: 192760 -165.591 -53.6088 121.655 39.3647 -23.9572 -75.4794 48.1778 -139.948 -6.83553 PRESSAVG: 192760 82.1195 -7.44735 69.9128 55.5934 -117.73 -68.7425 91.1649 -28.4899 96.5672 GPRESSAVG: 192760 84.9656 -0.155045 69.1998 51.1495 -116.808 -70.4172 95.0878 -32.6177 92.0101 TIMING: 192760 CPU: 608.659, 0.00312424/step Wall: 608.659, 0.00312424/step, 0.266636 hours remaining, 232.968750 MB of memory in use. ENERGY: 192760 4025.4227 20374.1811 14777.1577 257.8797 -202515.7587 2692.5370 132.5486 0.0000 52436.2794 -107819.7526 301.3520 -160256.0320 -107452.5450 300.3126 -91.0800 -65.4611 768299.4328 20.3188 20.0558 PRESSURE: 192800 -103.113 -165.6 -62.512 -71.3566 25.5318 31.1381 -65.652 40.5403 -176.292 GPRESSURE: 192800 -67.4888 -201.838 -67.5654 10.9595 20.4373 98.8294 -5.27476 -89.8029 -136.158 PRESSAVG: 192800 32.6944 -100.842 95.2622 -9.93771 -101.529 -83.0453 105.608 -78.8632 57.1043 GPRESSAVG: 192800 36.9832 -117.167 92.4706 -4.05413 -106.012 -87.4133 101.177 -76.9258 57.7082 TIMING: 192800 CPU: 608.783, 0.00310431/step Wall: 608.783, 0.00310431/step, 0.264901 hours remaining, 232.968750 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: 192800 4002.6341 20556.1627 14836.5026 234.7245 -202736.1351 3049.1848 127.1911 0.0000 52043.8832 -107885.8521 299.0969 -159929.7353 -107529.2532 300.2767 -84.6246 -61.0697 766543.6274 -3.9100 -3.7735 PRESSURE: 192840 -388.202 -67.4004 65.0438 -41.1593 -32.0592 -107.494 58.5123 -112.483 93.8579 GPRESSURE: 192840 -332.85 -108.808 -25.093 -97.3829 5.47829 -1.41972 72.6218 -88.2963 96.098 PRESSAVG: 192840 -30.9959 -121.259 -49.4784 -53.4484 56.4467 -25.9373 -55.3674 -22.7984 74.6811 GPRESSAVG: 192840 -39.1349 -120.838 -48.3675 -50.8148 62.35 -24.3082 -58.4354 -18.2856 74.7375 TIMING: 192840 CPU: 608.906, 0.00308617/step Wall: 608.906, 0.00308617/step, 0.263319 hours remaining, 232.968750 MB of memory in use. ENERGY: 192840 3913.4099 20544.2943 14754.1275 244.8733 -202457.1904 2888.0903 124.8147 0.0000 52078.1042 -107909.4761 299.2936 -159987.5804 -107540.3170 299.4267 -108.8011 -77.0914 767477.1498 33.3773 32.6509 PRESSURE: 192880 -251.801 -111.536 141.59 -140.788 -332.512 -193.802 77.4682 -124.141 34.5403 GPRESSURE: 192880 -201.723 -50.5879 133.23 -39.0587 -238.24 -265.553 -80.8294 -111.01 -32.7363 PRESSAVG: 192880 23.9343 9.66896 19.4084 2.9101 -2.0875 -71.9797 -13.5321 -40.4699 -62.2456 GPRESSAVG: 192880 29.407 24.2233 15.0574 -7.52086 -9.01519 -69.6833 -10.0783 -39.0878 -61.6189 TIMING: 192880 CPU: 609.03, 0.00308195/step Wall: 609.03, 0.00308195/step, 0.262925 hours remaining, 232.968750 MB of memory in use. ENERGY: 192880 3970.1248 20620.7543 14787.0004 244.3807 -202473.2768 2921.6847 113.4718 0.0000 51987.1810 -107828.6792 298.7710 -159815.8602 -107459.7118 299.5447 -183.2573 -157.5665 768594.1055 -13.4663 -13.7424 PRESSURE: 192920 110.666 -141.331 -78.6325 -183.775 -120.233 -320.481 -142.406 -160.003 -184.056 GPRESSURE: 192920 97.043 -88.7847 -28.1617 -251.812 -128.046 -144.348 -45.339 -90.1021 -70.4672 PRESSAVG: 192920 5.20438 -49.7897 63.9466 -83.3219 -28.2158 -254.515 -5.7556 -134.673 1.96646 GPRESSAVG: 192920 3.52128 -57.4597 68.5788 -80.9943 -25.4122 -253.556 -4.65843 -135.634 -0.995135 TIMING: 192920 CPU: 609.155, 0.00312188/step Wall: 609.155, 0.00312188/step, 0.266296 hours remaining, 232.968750 MB of memory in use. ENERGY: 192920 3974.7486 20629.2035 14779.8365 230.5765 -202919.1066 3135.9128 107.3367 0.0000 52149.9752 -107911.5169 299.7066 -160061.4921 -107558.0769 299.1134 -64.5410 -33.8234 767934.3807 -7.0150 -7.6287 PRESSURE: 192960 179.261 -158.84 17.3713 -232.112 183.341 -233.659 53.6411 -71.9422 379.735 GPRESSURE: 192960 156.094 -107.427 -80.6628 -216.854 205.297 -245.332 78.2796 -204.087 435.426 PRESSAVG: 192960 55.3944 -50.1119 -21.9926 -109.674 -97.7447 -168.061 -27.6748 -9.72267 -3.13516 GPRESSAVG: 192960 57.1588 -47.1682 -22.139 -106.273 -99.5911 -170.364 -31.2992 -15.0584 -1.9105 TIMING: 192960 CPU: 609.278, 0.00308202/step Wall: 609.278, 0.00308203/step, 0.262863 hours remaining, 232.968750 MB of memory in use. ENERGY: 192960 3930.0966 20596.0667 14808.4087 254.5216 -202800.8125 3203.0805 109.3864 0.0000 51893.5955 -108005.6565 298.2332 -159899.2520 -107640.5288 298.6719 247.4457 265.6058 767840.2464 -15.1618 -14.7809 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 -332.984 206.622 -24.7572 149.453 -40.9975 -162.312 37.3273 -16.0673 -244.929 GPRESSURE: 193000 -281.65 242.895 -52.3965 73.187 5.13998 -74.4817 113.46 27.8011 -253.21 PRESSAVG: 193000 -88.4639 90.9029 -118.99 18.7219 70.0662 -196.09 -71.2361 -30.5896 3.19637 GPRESSAVG: 193000 -94.9867 96.7041 -125.274 6.65762 78.3751 -191.277 -57.5237 -25.5848 2.1398 TIMING: 193000 CPU: 609.482, 0.00508962/step Wall: 609.482, 0.00508962/step, 0.434032 hours remaining, 232.968750 MB of memory in use. ENERGY: 193000 3916.1049 20482.7343 14746.5325 235.6922 -202396.8220 2793.6240 117.4276 0.0000 52039.2613 -108065.4452 299.0703 -160104.7065 -107698.6926 298.1734 -206.3034 -176.5733 768426.9400 -5.0671 -4.8239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 PRESSURE: 193040 -284.01 -93.5309 174.103 -90.7649 -79.9439 17.825 201.993 27.5854 -125.548 GPRESSURE: 193040 -209.236 -36.6974 112.746 -118.83 -38.4127 -54.6762 153.442 -23.3802 -150.911 PRESSAVG: 193040 -86.5899 22.4254 -48.5224 -4.54163 99.9584 -119.361 -6.28172 -22.7239 -14.2466 GPRESSAVG: 193040 -80.0909 16.0547 -44.3865 6.21439 91.2631 -127.454 -13.0872 -29.3117 -11.5117 TIMING: 193040 CPU: 609.642, 0.00401618/step Wall: 609.642, 0.00401619/step, 0.342447 hours remaining, 232.968750 MB of memory in use. ENERGY: 193040 3969.0740 20511.3863 14826.0532 246.4247 -202263.6518 2677.1085 113.4597 0.0000 51821.1700 -108098.9754 297.8170 -159920.1453 -107739.5236 299.1336 -163.1674 -132.8531 767569.6729 -0.2927 -0.1131 PRESSURE: 193080 -236.173 -58.611 -40.587 9.73985 -222.722 -133.371 -41.8582 -231.637 215.341 GPRESSURE: 193080 -247.534 -20.9314 -107.602 74.7006 -155.392 -39.1514 -45.1664 -212.873 220.002 PRESSAVG: 193080 -91.8808 -23.1841 38.5103 11.0096 -45.3682 -63.5187 49.7251 -124.066 39.3386 GPRESSAVG: 193080 -97.5241 -30.813 42.6973 15.6733 -41.7698 -65.9729 43.9375 -115.989 38.1736 TIMING: 193080 CPU: 609.766, 0.00309533/step Wall: 609.766, 0.00309533/step, 0.263894 hours remaining, 232.968750 MB of memory in use. ENERGY: 193080 3930.5422 20554.2634 14855.9374 231.7909 -202827.0815 2868.3451 117.5389 0.0000 52155.7861 -108112.8776 299.7400 -160268.6637 -107756.0597 298.9453 -81.1843 -60.9744 765424.1742 -32.6368 -33.7068 PRESSURE: 193120 -22.5618 -85.3319 4.45329 3.43298 -218.321 96.2509 4.02796 -28.3447 339.405 GPRESSURE: 193120 -6.68627 -107.711 -55.7303 -86.2699 -155.389 86.3221 56.2643 -143.606 343.331 PRESSAVG: 193120 -60.4221 -39.6475 -24.1945 38.7552 23.6227 4.41215 -29.6764 -114.06 -25.2199 GPRESSAVG: 193120 -57.9224 -35.3473 -23.3942 31.4751 18.3361 10.9361 -30.4363 -114.887 -21.0414 TIMING: 193120 CPU: 609.89, 0.00309228/step Wall: 609.89, 0.00309227/step, 0.263599 hours remaining, 232.968750 MB of memory in use. ENERGY: 193120 3956.3811 20476.9131 14776.8652 244.2433 -202803.9285 2975.9256 114.9314 0.0000 52138.3223 -108120.3464 299.6397 -160258.6688 -107756.5659 299.2960 32.8406 60.4184 765941.4476 -20.6731 -20.2092 PRESSURE: 193160 202.191 117.624 65.1917 190.469 344.074 -3.19898 97.9206 -55.5637 287.087 GPRESSURE: 193160 237.472 53.7879 86.822 208.791 318.888 69.4912 188.331 10.762 347.832 PRESSAVG: 193160 -86.297 -31.9172 31.5645 58.0791 91.3098 19.1723 55.6343 -62.3116 -8.38081 GPRESSAVG: 193160 -84.3727 -29.7817 34.8146 60.2675 96.2834 16.9243 60.017 -66.2491 -16.2437 TIMING: 193160 CPU: 610.014, 0.00309929/step Wall: 610.014, 0.00309929/step, 0.264163 hours remaining, 232.968750 MB of memory in use. ENERGY: 193160 3944.6924 20397.0655 14793.0020 239.6890 -203158.8389 3167.9014 114.9256 0.0000 52352.1444 -108149.4185 300.8685 -160501.5629 -107795.3865 299.6244 277.7842 301.3973 764392.3100 -1.1227 -1.4443 PRESSURE: 193200 -393.869 -51.6032 178.707 -34.8426 -395.431 -124.412 218.307 -110.786 -376.459 GPRESSURE: 193200 -402.243 -83.9924 81.2934 -51.0878 -270.761 -185.174 271.949 -35.8057 -398.322 PRESSAVG: 193200 60.3263 17.0356 65.6825 59.8104 -80.6944 75.1986 98.5501 61.745 -23.9898 GPRESSAVG: 193200 56.2228 20.9796 58.958 55.368 -80.3277 68.5275 96.2681 69.9077 -19.6278 TIMING: 193200 CPU: 610.137, 0.00307897/step Wall: 610.137, 0.00307897/step, 0.262397 hours remaining, 232.968750 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: 193200 4028.4132 20381.2511 14816.0372 242.4442 -202072.7474 2535.4696 123.6765 0.0000 51765.2802 -108180.1752 297.4958 -159945.4555 -107824.0771 299.0385 -388.5863 -357.1086 766248.2700 -14.7860 -14.5776 PRESSURE: 193240 -19.5735 -68.4464 47.5471 -151.973 83.7339 -101.965 38.3253 -21.8984 -16.601 GPRESSURE: 193240 -16.4713 -27.399 34.2983 -61.7314 119.006 -88.6222 28.2642 -2.78473 9.71078 PRESSAVG: 193240 -60.4303 51.2374 135.998 15.4773 30.999 -42.7434 162.299 -0.911076 -52.821 GPRESSAVG: 193240 -56.263 55.6405 142.094 19.2243 26.4688 -44.0564 152.528 -3.3162 -52.1634 TIMING: 193240 CPU: 610.26, 0.00308272/step Wall: 610.26, 0.00308272/step, 0.262682 hours remaining, 232.968750 MB of memory in use. ENERGY: 193240 4007.9586 20482.0453 14742.2023 255.0058 -202742.2985 3048.6903 112.3807 0.0000 51783.0275 -108310.9881 297.5978 -160094.0156 -107954.7576 298.7226 15.8531 37.4152 764068.4562 -27.4174 -27.3192 PRESSURE: 193280 80.2536 90.3127 83.3447 -36.3692 -19.4599 -77.7451 61.2901 45.2548 425.928 GPRESSURE: 193280 123.492 179.177 84.1842 70.9002 60.8558 38.5426 -16.6031 -151.525 396.479 PRESSAVG: 193280 -7.89266 33.5286 26.6467 -77.7284 43.1537 -53.1904 6.10651 57.7993 48.2005 GPRESSAVG: 193280 -9.14781 25.0175 22.0264 -79.8434 46.3423 -35.3641 6.8661 50.9521 46.4946 TIMING: 193280 CPU: 610.383, 0.0030841/step Wall: 610.383, 0.0030841/step, 0.262765 hours remaining, 232.968750 MB of memory in use. ENERGY: 193280 3878.9356 20519.5897 14665.3062 257.5458 -202741.2194 2858.7687 121.2550 0.0000 52193.8925 -108245.9258 299.9590 -160439.8183 -107886.5464 299.4937 162.2404 193.6090 765353.7673 27.8205 27.8964 PRESSURE: 193320 131.437 -30.859 40.368 -156.233 -63.8964 -186.673 -10.7563 -37.8542 -22.446 GPRESSURE: 193320 47.2458 -88.6868 49.1584 -138.377 26.1821 -303.557 38.8758 48.9753 52.8229 PRESSAVG: 193320 -9.32673 46.0709 -97.7293 -86.9247 25.7368 -104.962 -124.985 34.2911 5.17275 GPRESSAVG: 193320 -15.6396 44.6736 -93.6556 -83.7619 29.1552 -118.289 -113.902 39.2016 6.82158 TIMING: 193320 CPU: 610.507, 0.0030812/step Wall: 610.507, 0.0030812/step, 0.262484 hours remaining, 232.968750 MB of memory in use. ENERGY: 193320 3986.1453 20460.3245 14679.3611 246.3517 -202364.0879 2699.1126 121.9439 0.0000 51898.7637 -108272.0850 298.2629 -160170.8488 -107918.1136 298.9581 15.0314 42.0836 765267.5047 7.1943 6.7791 PRESSURE: 193360 -220.907 248.441 126.623 167.467 228.878 -70.6457 66.8794 56.9275 322.219 GPRESSURE: 193360 -223.112 121.68 164.079 208.541 208.636 -55.409 -13.6654 54.357 421.348 PRESSAVG: 193360 -101.449 108.819 73.1183 2.73225 -52.5695 -141.451 9.57535 7.51597 -55.2076 GPRESSAVG: 193360 -91.1699 113.783 78.0262 -2.19559 -60.396 -139.353 7.57679 15.6742 -57.7247 TIMING: 193360 CPU: 610.63, 0.00307607/step Wall: 610.63, 0.00307607/step, 0.262013 hours remaining, 232.968750 MB of memory in use. ENERGY: 193360 3936.3754 20579.9977 14734.7790 244.2551 -202751.4736 2944.2159 116.4698 0.0000 51989.0479 -108206.3328 298.7818 -160195.3807 -107867.0347 298.4127 110.0635 135.6237 764909.0574 -69.7420 -69.7636 PRESSURE: 193400 42.6805 4.28586 -262.787 -64.8411 -2.0656 -70.7846 -246.802 -50.7917 233.624 GPRESSURE: 193400 76.6822 62.9204 -270.739 -34.736 46.2144 -5.20178 -220.657 -115.107 244.431 PRESSAVG: 193400 11.2931 81.9471 53.8897 15.9818 65.5357 -169.657 24.8215 -80.2315 52.2897 GPRESSAVG: 193400 0.461689 82.702 47.463 21.4641 72.614 -172.259 21.1357 -83.1239 55.6657 TIMING: 193400 CPU: 610.754, 0.00309424/step Wall: 610.754, 0.00309424/step, 0.263526 hours remaining, 232.968750 MB of memory in use. ENERGY: 193400 3989.6516 20476.8649 14811.5877 251.9645 -202873.9900 3028.1390 120.5789 0.0000 51997.2229 -108197.9807 298.8288 -160195.2035 -107843.3287 299.3428 91.4130 122.4427 764816.5987 43.0395 42.9138 PRESSURE: 193440 -98.3785 -104.04 34.66 -138.99 -202.608 -195.561 121.145 -278.648 217.355 GPRESSURE: 193440 7.61384 42.3849 22.8844 -108.463 -163.823 -126.964 192.125 -157.857 143.337 PRESSAVG: 193440 2.41357 36.1489 -91.9103 -20.0535 55.055 -36.9757 -38.0949 -84.7151 103.374 GPRESSAVG: 193440 9.25521 30.3287 -90.6727 -28.3735 55.9646 -23.1487 -32.825 -93.0891 93.9275 TIMING: 193440 CPU: 610.879, 0.00313018/step Wall: 610.879, 0.00313018/step, 0.266552 hours remaining, 232.968750 MB of memory in use. ENERGY: 193440 3950.8562 20506.5225 14773.9659 255.3007 -202874.2400 3039.1406 121.0910 0.0000 52033.6287 -108193.7344 299.0380 -160227.3631 -107836.5425 299.6659 -27.8770 -4.2908 765596.3832 53.6142 53.0491 PRESSURE: 193480 -164.282 -113.151 -195.633 -115.664 225.185 328.004 16.0228 230.4 352.223 GPRESSURE: 193480 -82.548 -136.518 -311.175 -98.1384 215.508 262.144 133.453 255.824 344.991 PRESSAVG: 193480 69.4845 10.745 -81.4159 -8.65467 -41.6237 157.108 75.8937 71.8965 -100.042 GPRESSAVG: 193480 69.0781 13.4938 -85.3718 2.78595 -46.3411 143.119 75.6787 66.5139 -93.382 TIMING: 193480 CPU: 611.003, 0.00310639/step Wall: 611.003, 0.00310638/step, 0.264491 hours remaining, 232.968750 MB of memory in use. ENERGY: 193480 3925.1008 20462.4740 14756.5001 243.5696 -202911.4822 3037.1291 120.3026 0.0000 52100.0916 -108266.3144 299.4199 -160366.4060 -107911.2045 299.5504 137.7089 159.3169 765551.6162 -24.0603 -23.5483 PRESSURE: 193520 279.99 134.811 26.1559 175.543 -199.589 3.97076 192.145 -92.0467 -51.946 GPRESSURE: 193520 290.809 33.6616 -38.4952 174.231 -198.976 -36.1094 98.7859 -41.9009 26.7621 PRESSAVG: 193520 26.1253 -46.772 -261.455 -22.7573 -37.4361 69.9584 -61.1392 -27.0091 43.9312 GPRESSAVG: 193520 22.0056 -47.4512 -259.767 -22.1704 -32.6413 69.8041 -66.7041 -5.1222 44.1876 TIMING: 193520 CPU: 611.127, 0.00309533/step Wall: 611.127, 0.00309533/step, 0.263516 hours remaining, 232.968750 MB of memory in use. ENERGY: 193520 3945.0974 20438.4716 14755.1229 233.1618 -203010.7311 3193.2357 132.5307 0.0000 51954.3967 -108358.7143 298.5826 -160313.1111 -107997.2620 298.8425 9.4849 39.5317 765640.1478 10.8734 11.1840 PRESSURE: 193560 24.5641 -85.1789 -263.514 -57.8378 172.205 173.199 -226.104 83.4402 -108.046 GPRESSURE: 193560 68.2278 -127.613 -297.792 -84.2067 250.83 124.579 -185.142 38.8142 -159.598 PRESSAVG: 193560 -52.0539 -22.9741 -211.138 8.9708 -58.6545 127.904 -101.397 40.0452 -20.4807 GPRESSAVG: 193560 -44.8986 -20.5359 -211.371 3.12787 -63.1404 133.549 -88.2093 26.3475 -23.4994 TIMING: 193560 CPU: 611.251, 0.00310456/step Wall: 611.251, 0.00310456/step, 0.264267 hours remaining, 232.968750 MB of memory in use. ENERGY: 193560 3922.1867 20385.3240 14837.7650 225.8429 -202728.1928 2910.8192 127.8455 0.0000 51961.5108 -108356.8986 298.6235 -160318.4095 -107987.5709 298.6267 29.5746 53.1534 765466.7353 -43.7297 -43.8461 PRESSURE: 193600 -331.429 -139.499 83.8156 -141.532 105.976 49.3882 -13.5107 17.9422 132.949 GPRESSURE: 193600 -215.91 -116.96 93.5487 -33.8005 139.577 140.771 47.9567 11.6912 83.3141 PRESSAVG: 193600 -41.2249 -22.0516 85.0779 -12.0855 125.632 39.1325 42.7642 -33.6696 33.1541 GPRESSAVG: 193600 -45.3584 -21.8947 83.8183 -10.8323 124.468 43.9666 29.0924 -38.7741 38.9623 TIMING: 193600 CPU: 611.375, 0.00310236/step Wall: 611.375, 0.00310236/step, 0.264045 hours remaining, 232.968750 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: 193600 4063.9729 20359.2354 14786.3117 255.9995 -202924.0715 2946.3129 120.6492 0.0000 52114.5980 -108276.9919 299.5033 -160391.5899 -107911.2132 299.0205 -30.8343 2.3271 765188.0597 39.1870 39.3572 PRESSURE: 193640 93.0455 -149.731 228.828 -151.716 -19.9734 -8.93643 63.8599 -6.21054 -138.041 GPRESSURE: 193640 101.585 -150.827 194.301 -78.622 65.5712 -134.088 82.6336 84.7658 -155.921 PRESSAVG: 193640 -66.3098 7.30809 169.842 11.511 -68.8545 -17.3048 27.9664 -28.0709 6.11113 GPRESSAVG: 193640 -68.2252 -0.393693 173.321 18.7828 -61.8826 -22.5744 34.1302 -17.3555 1.34907 TIMING: 193640 CPU: 611.499, 0.00310872/step Wall: 611.499, 0.00310872/step, 0.264552 hours remaining, 232.968750 MB of memory in use. ENERGY: 193640 3960.6560 20490.1002 14819.5040 233.8528 -202530.4813 2748.7763 118.4955 0.0000 51817.8399 -108341.2565 297.7978 -160159.0964 -107981.4053 298.2554 -21.6562 3.7452 766033.7753 -43.0177 -42.9196 PRESSURE: 193680 46.8414 -42.0909 179.821 -50.5133 226.255 -119.773 36.9714 -40.9402 -404.873 GPRESSURE: 193680 112.81 10.8842 159.945 -62.9507 159.732 -103.416 2.76773 -45.6978 -324.976 PRESSAVG: 193680 53.2385 -32.0881 156.231 -31.9827 28.3792 -108.822 6.31963 -64.1128 -2.37074 GPRESSAVG: 193680 51.3953 -18.7875 151.339 -42.7117 25.6006 -109.382 -0.615642 -72.6333 1.92405 TIMING: 193680 CPU: 611.622, 0.00307529/step Wall: 611.622, 0.00307529/step, 0.261673 hours remaining, 232.968750 MB of memory in use. ENERGY: 193680 3967.0351 20595.2290 14744.3247 245.3947 -203122.8105 3077.9110 115.1134 0.0000 52096.1704 -108281.6322 299.3974 -160377.8026 -107918.3828 298.7322 -43.9254 -17.4779 765738.4238 26.4156 26.3066 PRESSURE: 193720 40.1577 -121.676 -21.3543 -149.309 -6.68044 183.764 -86.3191 212.474 -91.4899 GPRESSURE: 193720 -47.5361 -42.0769 66.6717 -165.109 62.9592 197.32 -72.4297 83.1206 -17.6402 PRESSAVG: 193720 -45.5494 -36.9518 33.3346 -60.8491 59.5596 -86.8731 -81.0927 -29.7083 -21.1568 GPRESSAVG: 193720 -37.8814 -44.5294 44.4874 -57.824 53.8657 -89.2946 -76.4879 -26.3152 -24.6291 TIMING: 193720 CPU: 611.747, 0.00311301/step Wall: 611.747, 0.003113/step, 0.264847 hours remaining, 232.968750 MB of memory in use. ENERGY: 193720 3934.8130 20460.2217 14838.5667 254.2451 -202398.6603 2699.4354 112.2488 0.0000 51757.6791 -108341.4506 297.4521 -160099.1297 -107990.3537 298.9081 -19.3376 -0.7390 766060.6237 -2.3822 -2.8816 PRESSURE: 193760 148.549 39.1574 -124.586 17.1632 263.862 9.19551 -70.6235 -22.01 235.175 GPRESSURE: 193760 251.638 62.2914 -81.1556 39.3697 242.636 -21.2221 -126.422 33.8038 255.991 PRESSAVG: 193760 -12.4626 59.0902 -104.835 30.8804 -65.2021 45.7317 -98.7849 26.1876 40.1992 GPRESSAVG: 193760 -21.2067 57.7865 -111.457 34.3746 -59.6708 57.8234 -102.962 35.0841 44.635 TIMING: 193760 CPU: 611.871, 0.00310307/step Wall: 611.871, 0.00310307/step, 0.263968 hours remaining, 232.968750 MB of memory in use. ENERGY: 193760 3921.3645 20349.8049 14777.1060 248.5829 -203234.9096 3346.1402 111.9659 0.0000 52160.0826 -108319.8626 299.7647 -160479.9452 -107961.7942 298.5687 215.8622 250.0885 764729.8211 -12.4885 -12.0808 PRESSURE: 193800 -172.992 107.2 32.7417 59.0996 105.243 62.9047 137.177 92.4492 -302.087 GPRESSURE: 193800 -159.233 113.597 31.1874 135.755 99.261 60.9749 125.062 78.9055 -233.931 PRESSAVG: 193800 -36.2794 85.1061 -161.158 54.2305 15.3641 25.5987 -81.1766 20.5739 -20.7292 GPRESSAVG: 193800 -28.5555 84.761 -161.16 58.3022 11.7105 15.4401 -75.9671 16.0677 -25.0174 TIMING: 193800 CPU: 611.996, 0.00312882/step Wall: 611.996, 0.00312882/step, 0.266124 hours remaining, 232.968750 MB of memory in use. ENERGY: 193800 3964.5757 20550.4251 14776.9761 249.8769 -202907.0581 3081.5647 112.4713 0.0000 51886.4571 -108284.7113 298.1922 -160171.1684 -107941.3949 299.5778 -123.2786 -97.9678 765366.6530 -13.8815 -13.9541 PRESSURE: 193840 -332.074 20.3796 -297.503 -14.2154 -9.94576 -85.8968 -185.897 -57.1695 -337.218 GPRESSURE: 193840 -460.422 -27.5326 -244.445 27.4417 85.7841 -17.6612 -214.532 -97.2165 -231.211 PRESSAVG: 193840 -184.733 -47.1173 -148.547 -96.1091 173.87 -73.4447 -31.6933 -35.686 -38.7756 GPRESSAVG: 193840 -196.749 -50.0941 -157.126 -94.9368 178.606 -73.2334 -28.1453 -39.254 -32.1549 TIMING: 193840 CPU: 612.121, 0.00312905/step Wall: 612.121, 0.00312905/step, 0.266108 hours remaining, 232.968750 MB of memory in use. ENERGY: 193840 3975.2174 20496.0703 14816.6044 222.7839 -202436.9068 2628.5666 109.9967 0.0000 51966.6631 -108221.0044 298.6531 -160187.6675 -107862.6487 298.8171 -226.4127 -201.9496 767172.2353 -16.5463 -16.7660 PRESSURE: 193880 -205.884 -6.09551 -119.229 -25.2114 -253.306 -160.686 -67.5487 -87.4622 301.447 GPRESSURE: 193880 -97.9323 -89.9932 -197.771 49.4756 -272.483 -118.201 38.1685 -89.173 288.343 PRESSAVG: 193880 -6.10748 -32.4697 -200.231 -53.892 32.6053 -45.5211 -124.33 -1.7526 24.7426 GPRESSAVG: 193880 1.74283 -28.9142 -184.845 -57.3413 33.416 -43.5398 -128.927 -9.21378 18.0219 TIMING: 193880 CPU: 612.246, 0.00311316/step Wall: 612.246, 0.00311316/step, 0.264722 hours remaining, 232.968750 MB of memory in use. ENERGY: 193880 3933.4131 20527.3556 14774.7373 267.3924 -202650.9808 2945.0873 112.9084 0.0000 51781.4790 -108308.6077 297.5889 -160090.0867 -107951.4601 298.5873 -52.5806 -27.3576 766826.1415 17.0802 17.7269 PRESSURE: 193920 -61.2645 12.2135 105.754 8.68862 -261.605 -215.564 28.179 -125.347 22.0381 GPRESSURE: 193920 -93.532 86.7773 46.1307 -14.7074 -142.606 -195.19 43.4106 -47.7676 36.2502 PRESSAVG: 193920 90.4252 54.778 8.30181 40.4566 -34.2262 -124.649 9.03463 -30.5588 -62.1763 GPRESSAVG: 193920 95.5457 60.0569 3.63811 29.4144 -36.9747 -120.332 -3.67622 -30.7478 -66.893 TIMING: 193920 CPU: 612.371, 0.00312822/step Wall: 612.371, 0.00312822/step, 0.265968 hours remaining, 232.968750 MB of memory in use. ENERGY: 193920 4049.8639 20504.1903 14719.6482 250.6425 -202762.2842 2806.2048 117.4381 0.0000 52066.7608 -108247.5355 299.2284 -160314.2964 -107897.6102 299.3256 -100.2772 -66.6292 766574.2378 -1.9924 -2.7740 PRESSURE: 193960 -71.3479 -39.4511 -5.6746 -12.6225 339.105 4.08542 -91.1479 50.8755 -29.0266 GPRESSURE: 193960 -36.1409 -25.7494 -81.2508 45.4781 244.632 -42.0183 5.6541 31.1388 109.485 PRESSAVG: 193960 5.90846 32.3769 -14.87 48.8401 -5.58912 -50.3925 -113.352 28.3438 -0.631569 GPRESSAVG: 193960 -3.05409 27.4044 -23.3711 56.4014 -1.35901 -63.8826 -105.779 44.5824 6.38257 TIMING: 193960 CPU: 612.496, 0.0031161/step Wall: 612.496, 0.0031161/step, 0.264903 hours remaining, 232.968750 MB of memory in use. ENERGY: 193960 3867.5546 20443.1632 14770.1063 229.3222 -202574.5679 2800.2384 114.9255 0.0000 52014.0043 -108335.2534 298.9252 -160349.2577 -107970.4445 298.8277 79.5768 105.9920 765636.5571 -0.1041 0.6565 PRESSURE: 194000 52.5247 -27.0537 86.3617 -55.8502 30.6516 -107.606 39.1587 -114.957 191.828 GPRESSURE: 194000 48.3113 -187.016 60.4488 51.9763 112.246 -68.8872 16.6887 -212.843 187.047 PRESSAVG: 194000 -79.4335 33.5666 -22.8322 27.355 -11.5994 -82.3481 -93.7795 -66.436 12.0202 GPRESSAVG: 194000 -70.3897 31.1548 -19.6761 16.1527 -20.6603 -75.2723 -92.5705 -74.9564 10.6135 TIMING: 194000 CPU: 612.621, 0.00314227/step Wall: 612.621, 0.00314227/step, 0.267093 hours remaining, 232.968750 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: 194000 4014.5362 20349.5612 14817.2853 256.3622 -203169.5110 3034.4467 106.7251 0.0000 52194.3190 -108396.2754 299.9615 -160590.5944 -108026.2490 299.2989 91.6680 115.8680 764200.1009 -26.3376 -26.8122 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 -24.6382 117.393 91.7524 74.652 20.3719 202.965 103.561 168.894 186.636 GPRESSURE: 194040 72.4191 195.267 60.2591 175.514 44.4986 179.866 68.5626 118.22 155.006 PRESSAVG: 194040 -68.457 52.5702 -34.8414 12.8463 37.6429 -5.0128 -52.7753 -30.2438 26.2856 GPRESSAVG: 194040 -72.0958 50.9623 -38.2315 28.5707 40.0023 -9.99884 -43.9468 -30.2331 30.2276 TIMING: 194040 CPU: 612.829, 0.0051883/step Wall: 612.829, 0.0051883/step, 0.440947 hours remaining, 234.820312 MB of memory in use. ENERGY: 194040 4011.7745 20421.3173 14742.1779 242.4326 -203120.3337 2981.0176 116.2590 0.0000 52142.0455 -108463.3093 299.6611 -160605.3548 -108104.5132 299.1125 60.7898 90.6413 764112.1580 -1.5095 -0.6219 PRESSURE: 194080 -81.5805 -30.6027 -213.839 -119.588 106.947 92.661 -132.173 29.4835 -89.0509 GPRESSURE: 194080 -38.2966 29.4618 -177.144 -103.778 118.309 90.4257 -81.3727 -11.2102 -80.5438 PRESSAVG: 194080 17.5535 26.7682 -122.153 -33.5678 -48.9524 60.9223 -78.4468 -2.25284 78.7733 GPRESSAVG: 194080 14.7393 46.0949 -118.433 -49.1298 -43.8693 56.5519 -89.3364 9.30123 75.6465 TIMING: 194080 CPU: 612.954, 0.00311511/step Wall: 612.954, 0.00311511/step, 0.264715 hours remaining, 234.820312 MB of memory in use. ENERGY: 194080 3941.3412 20534.9214 14794.5848 260.5112 -203082.3670 2924.1423 122.9311 0.0000 52035.1681 -108468.7669 299.0468 -160503.9350 -108095.8285 299.4070 -21.2281 -0.1772 764457.8793 15.7915 15.5055 PRESSURE: 194120 -243.433 -80.8322 80.7718 -181.741 195.228 343.556 205.495 229.838 51.082 GPRESSURE: 194120 -126.801 -101.124 79.5291 -134.376 204.991 359.318 204.589 190.935 7.55273 PRESSAVG: 194120 -32.1522 28.4996 36.5477 -69.5184 54.9253 157.933 158.251 83.0027 -22.1656 GPRESSAVG: 194120 -23.9795 13.7679 36.152 -60.3669 51.4721 166.443 151.777 71.5185 -25.0502 TIMING: 194120 CPU: 613.078, 0.00311753/step Wall: 613.078, 0.00311753/step, 0.264886 hours remaining, 234.820312 MB of memory in use. ENERGY: 194120 3982.1540 20479.2820 14813.1611 243.1534 -203041.0841 2932.7641 119.5142 0.0000 51978.3476 -108492.7077 298.7203 -160471.0553 -108133.6416 299.1160 0.9591 28.5809 763128.2868 0.2025 0.8141 PRESSURE: 194160 85.8041 37.7268 91.4504 -38.2233 23.0536 287.718 190.598 221.766 46.1612 GPRESSURE: 194160 24.856 -14.8743 80.6544 33.8863 168.36 278.154 177.617 346.019 36.6435 PRESSAVG: 194160 -57.777 41.3243 -131.685 -43.0207 21.8299 148.507 -19.8498 47.8017 32.1551 GPRESSAVG: 194160 -61.3579 39.9911 -124.545 -42.9654 25.0126 149.557 -8.9739 53.421 32.6556 TIMING: 194160 CPU: 613.203, 0.00312122/step Wall: 613.203, 0.00312122/step, 0.265165 hours remaining, 234.820312 MB of memory in use. ENERGY: 194160 4012.0601 20539.7824 14713.4021 242.9909 -203162.2473 3057.9800 117.7725 0.0000 52046.9444 -108431.3150 299.1145 -160478.2593 -108076.0663 299.2844 51.6729 76.6197 763620.0399 -1.2640 -1.2299 PRESSURE: 194200 -92.4964 1.63236 -62.7751 -55.6081 -175.813 15.9181 -2.94443 5.27327 -56.4591 GPRESSURE: 194200 -58.5982 105.12 -87.3796 3.53739 -162.981 -29.1412 -66.926 -10.3366 -30.1516 PRESSAVG: 194200 58.6623 -9.07071 -87.0281 -76.1885 43.4116 -21.2474 -16.0233 -60.8313 25.7937 GPRESSAVG: 194200 53.5629 -7.70858 -91.9735 -79.5504 41.7674 -22.0634 -7.69148 -65.4086 31.2417 TIMING: 194200 CPU: 613.327, 0.00309883/step Wall: 613.327, 0.00309883/step, 0.263229 hours remaining, 234.820312 MB of memory in use. ENERGY: 194200 3945.0372 20439.3757 14825.7579 229.8771 -203310.2781 3166.5556 109.4207 0.0000 52142.7164 -108451.5374 299.6649 -160594.2539 -108084.9594 299.2125 -108.2561 -83.9102 763972.0422 42.6226 42.1907 PRESSURE: 194240 -27.5404 -69.8551 -45.6104 -131.429 -135.867 -139.534 -54.6405 -123.836 -225.527 GPRESSURE: 194240 22.0502 -71.4238 -72.9942 -238.929 -68.1604 -25.7795 -49.4963 -285.171 -252.034 PRESSAVG: 194240 -66.4892 50.1985 -41.4064 -17.4942 34.9305 13.2924 -18.6227 23.0056 1.69519 GPRESSAVG: 194240 -64.8774 61.1056 -29.1146 -24.7647 33.3413 19.9064 -34.2299 29.874 2.59317 TIMING: 194240 CPU: 613.452, 0.00311786/step Wall: 613.452, 0.00311786/step, 0.26481 hours remaining, 234.820312 MB of memory in use. ENERGY: 194240 4013.7049 20514.5631 14757.2084 250.4917 -202812.1266 2585.0782 119.4756 0.0000 52281.2948 -108290.3099 300.4613 -160571.6047 -107918.9012 298.5890 -129.6450 -99.3813 763406.3842 -9.9545 -9.6477 PRESSURE: 194280 -62.6675 -84.2884 63.2201 -69.4619 103.082 201.252 31.2884 220.533 -7.86707 GPRESSURE: 194280 -1.54933 -51.3404 124.338 -77.8976 68.7624 199.065 70.968 224.715 39.0849 PRESSAVG: 194280 40.9519 46.4318 -2.55521 19.713 24.634 33.9127 -22.5349 51.7579 12.4016 GPRESSAVG: 194280 44.6834 29.1056 -16.307 28.8428 27 23.6319 -13.6847 41.6306 4.3343 TIMING: 194280 CPU: 613.576, 0.00310786/step Wall: 613.576, 0.00310786/step, 0.263927 hours remaining, 234.820312 MB of memory in use. ENERGY: 194280 3935.2002 20517.9061 14784.6934 235.8926 -202955.8045 2743.6462 119.6707 0.0000 52254.1167 -108364.6785 300.3051 -160618.7952 -107995.4737 300.0228 10.8492 35.4326 762696.5309 25.9958 25.3392 PRESSURE: 194320 140.04 71.8796 -313.747 121.019 -357.905 -398.165 -344.597 -292.145 242.693 GPRESSURE: 194320 43.4758 97.6646 -360.743 107.352 -201.884 -327.15 -245.637 -133.858 266.103 PRESSAVG: 194320 80.542 13.1642 -124.491 46.0116 23.6707 -34.5818 -168.104 34.4463 18.2424 GPRESSAVG: 194320 76.8706 22.5162 -129.141 49.1743 21.6989 -26.2167 -166.854 42.2419 24.613 TIMING: 194320 CPU: 613.7, 0.00310063/step Wall: 613.7, 0.00310063/step, 0.263278 hours remaining, 234.820312 MB of memory in use. ENERGY: 194320 4001.1573 20486.2231 14729.7608 237.0477 -203054.8038 2925.0843 120.5925 0.0000 52136.0587 -108418.8793 299.6266 -160554.9380 -108049.8456 299.5019 8.2760 35.8982 763766.6782 40.8183 41.0608 PRESSURE: 194360 -229.585 -54.6824 -351.297 -15.2702 -208.424 -163.718 -366.03 -63.6234 -89.3252 GPRESSURE: 194360 -108.376 -86.8778 -360.845 -82.8821 -219.009 -311.476 -248.526 84.3565 -117.327 PRESSAVG: 194360 37.6964 9.2013 -58.6498 62.1856 -6.38981 -145.051 -74.0857 -39.4867 -5.41613 GPRESSAVG: 194360 39.9403 -0.146312 -49.6203 59.8285 -5.5437 -145.8 -76.8637 -42.2977 -8.21128 TIMING: 194360 CPU: 613.823, 0.00307957/step Wall: 613.823, 0.00307957/step, 0.261456 hours remaining, 234.820312 MB of memory in use. ENERGY: 194360 4015.8150 20515.4809 14756.2560 241.2116 -203363.5098 3057.2402 112.9930 0.0000 52214.7297 -108449.7834 300.0788 -160664.5131 -108083.6394 299.4228 -175.7778 -148.2375 763647.1006 8.6302 8.7285 PRESSURE: 194400 574.102 -207.589 -145.711 -200.78 38.1991 -18.6594 -149.38 -12.0215 -186.267 GPRESSURE: 194400 498.334 -76.0774 -186.078 -178.546 104.546 -50.4131 -38.1536 -39.049 -115.6 PRESSAVG: 194400 66.6063 -41.7915 -76.4384 -18.3818 -99.7318 -115.927 -93.8458 -47.9855 22.2481 GPRESSAVG: 194400 69.5004 -37.743 -76.1785 -3.99369 -107.1 -117.366 -95.6217 -56.42 26.0058 TIMING: 194400 CPU: 613.947, 0.00308179/step Wall: 613.947, 0.00308179/step, 0.26161 hours remaining, 234.820312 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: 194400 3871.7988 20648.5130 14856.3763 275.0626 -202958.0212 2869.6698 118.1956 0.0000 51808.2807 -108510.1243 297.7429 -160318.4050 -108155.3101 298.9959 142.0113 162.4267 764229.8355 -3.6258 -3.8647 PRESSURE: 194440 7.59409 262.699 -102.608 222.605 257.075 36.6676 -50.5041 -53.9345 -61.5596 GPRESSURE: 194440 144.104 244.775 -92.1624 172.002 263.794 34.1729 -34.5929 -30.4369 -118.813 PRESSAVG: 194440 43.5209 41.0867 -107.821 24.2317 -97.16 66.4555 -86.6985 20.8569 -55.2418 GPRESSAVG: 194440 43.52 36.4839 -117.598 1.32211 -88.991 62.7042 -84.8043 32.7468 -62.8523 TIMING: 194440 CPU: 614.07, 0.00309751/step Wall: 614.07, 0.00309751/step, 0.262909 hours remaining, 234.820312 MB of memory in use. ENERGY: 194440 3958.0464 20664.1095 14775.6563 241.8962 -202856.5030 2853.1267 112.3240 0.0000 51811.4631 -108439.8807 297.7612 -160251.3438 -108080.1155 298.3552 67.7033 96.3617 763571.2849 -36.2936 -36.1078 PRESSURE: 194480 -195.249 43.6556 -119.661 -34.21 -26.9143 115.027 -93.1525 -28.8781 6.74318 GPRESSURE: 194480 -168.176 99.2709 -126.608 -30.8217 -12.145 103.138 -164.161 3.27401 10.7275 PRESSAVG: 194480 -124.332 126.628 -91.3712 62.6373 -77.037 70.1005 -34.537 -57.8886 -18.5206 GPRESSAVG: 194480 -123.12 138.76 -85.1286 77.4027 -87.1523 78.2587 -40.8326 -57.7193 -11.4092 TIMING: 194480 CPU: 614.194, 0.00308699/step Wall: 614.194, 0.00308699/step, 0.261983 hours remaining, 234.820312 MB of memory in use. ENERGY: 194480 3996.5633 20471.0082 14799.2598 229.1557 -202499.1961 2448.7513 114.5852 0.0000 52088.0691 -108351.8035 299.3508 -160439.8725 -107983.5636 298.4056 -71.8068 -56.5311 763465.5535 -73.2967 -73.8939 PRESSURE: 194520 -428.057 -32.7641 -237.965 -85.9223 -237.658 99.7726 -217.086 -30.0699 138.791 GPRESSURE: 194520 -442.197 -87.2265 -182.137 12.2092 -137.094 -0.844681 -93.0115 -61.0881 147.981 PRESSAVG: 194520 -2.21571 43.3386 -6.9233 -30.4062 88.5983 71.0441 12.2495 -68.1896 -15.0362 GPRESSAVG: 194520 -9.82726 30.9227 -7.21433 -30.2978 102.696 61.2523 14.096 -67.4591 -20.0673 TIMING: 194520 CPU: 614.318, 0.00310245/step Wall: 614.318, 0.00310245/step, 0.26326 hours remaining, 234.820312 MB of memory in use. ENERGY: 194520 4009.5715 20392.3565 14723.4659 233.2673 -202570.2374 2579.9362 107.1893 0.0000 52159.3547 -108365.0959 299.7605 -160524.4506 -108007.5343 299.2214 -175.6414 -143.7702 764776.4545 23.7821 24.2670 PRESSURE: 194560 131.617 21.9485 -174.763 17.3035 257.512 11.4856 -216.834 -54.0642 -177.008 GPRESSURE: 194560 208.888 3.64138 -213.034 -21.4765 206.102 -95.0796 -169.174 -90.9384 -124.114 PRESSAVG: 194560 -35.1734 85.5331 40.24 57.4334 73.223 121.285 27.5773 26.6006 50.566 GPRESSAVG: 194560 -28.0249 95.5109 41.5937 52.3427 59.8842 122.634 31.4372 15.2571 56.0934 TIMING: 194560 CPU: 614.441, 0.003085/step Wall: 614.441, 0.003085/step, 0.261745 hours remaining, 234.820312 MB of memory in use. ENERGY: 194560 3964.3503 20517.5074 14796.9564 243.0525 -203126.5616 3156.5152 105.4436 0.0000 51916.9351 -108425.8011 298.3673 -160342.7362 -108068.5716 298.8945 70.7068 96.9587 764175.4833 29.5385 29.3176 PRESSURE: 194600 -75.8161 170.89 -100.446 196.298 93.3644 1.54484 -70.0124 -6.05315 -387.055 GPRESSURE: 194600 -84.2744 45.4679 -140.297 203.923 165.033 -16.6607 -61.8383 58.3246 -365.241 PRESSAVG: 194600 -120.296 -26.9756 -162.348 -13.5838 108.161 82.0163 -161.24 52.5357 -47.0483 GPRESSAVG: 194600 -130.595 -30.2389 -165.736 -14.3885 118.922 85.9428 -162.366 51.6314 -47.8502 TIMING: 194600 CPU: 614.567, 0.00312803/step Wall: 614.567, 0.00312803/step, 0.265361 hours remaining, 234.820312 MB of memory in use. ENERGY: 194600 3959.4622 20543.1114 14759.5707 236.2903 -203034.4745 2910.8612 107.5019 0.0000 52042.2878 -108475.3890 299.0877 -160517.6768 -108115.1870 298.7392 -123.1688 -94.8276 764836.6448 -19.7275 -19.8412 PRESSURE: 194640 368.183 -111.785 -80.3283 -95.2683 53.413 -155.092 -47.7267 -97.7467 -188.243 GPRESSURE: 194640 329.091 -60.4131 -155.599 -59.4294 58.4689 -187.156 -90.178 -74.9947 -81.4941 PRESSAVG: 194640 -83.9416 2.52592 3.08132 29.2238 46.2137 -131.483 40.512 -107.96 -22.8324 GPRESSAVG: 194640 -78.3959 11.8888 1.10556 24.0908 41.2041 -132.213 42.9624 -95.0971 -23.0502 TIMING: 194640 CPU: 614.691, 0.00310109/step Wall: 614.691, 0.00310109/step, 0.263041 hours remaining, 234.820312 MB of memory in use. ENERGY: 194640 3883.5147 20637.5798 14755.6934 268.2486 -203433.6842 3297.5793 108.2409 0.0000 52083.2850 -108399.5424 299.3234 -160482.8274 -108038.0778 299.0344 77.7843 102.0218 764257.9889 -20.1868 -20.0807 PRESSURE: 194680 -258.075 241.343 98.8231 219.181 -416.923 142.562 46.6304 145.315 5.09944 GPRESSURE: 194680 -312.169 157.374 93.5315 260.495 -309.526 86.8347 39.1777 186.037 11.5573 PRESSAVG: 194680 -38.5648 98.9864 -151.377 89.7234 74.9005 -65.9004 -163.254 -20.4644 22.3753 GPRESSAVG: 194680 -36.8121 96.762 -148.362 92.2854 76.923 -68.5643 -162.875 -16.8079 16.5019 TIMING: 194680 CPU: 614.815, 0.00312225/step Wall: 614.815, 0.00312225/step, 0.264802 hours remaining, 234.820312 MB of memory in use. ENERGY: 194680 4019.8498 20585.6100 14802.7593 269.0159 -203399.6162 3041.5861 118.9581 0.0000 52067.7463 -108494.0907 299.2341 -160561.8370 -108132.2220 299.4077 -223.2998 -203.3793 764644.7536 19.5703 18.8710 PRESSURE: 194720 -209.655 -69.059 69.4918 -122.547 -124.32 156.112 14.3282 86.9169 -123.84 GPRESSURE: 194720 -37.0666 7.94684 4.07355 -66.2525 -136.855 127.52 85.7442 98.9793 -208.955 PRESSAVG: 194720 -30.5748 30.7189 95.1872 -3.95756 61.5817 -55.7147 35.0764 -90.4957 -6.09334 GPRESSAVG: 194720 -30.1992 33.5499 97.0003 -4.37912 62.0376 -61.388 36.6946 -96.7751 -4.13469 TIMING: 194720 CPU: 614.94, 0.00311916/step Wall: 614.94, 0.00311916/step, 0.264505 hours remaining, 234.820312 MB of memory in use. ENERGY: 194720 3908.8107 20446.8134 14748.2993 255.9627 -203310.1931 3188.4339 120.8796 0.0000 52124.4358 -108516.5577 299.5598 -160640.9935 -108150.2856 299.1712 -152.6050 -127.6256 763442.7452 8.3045 9.2346 PRESSURE: 194760 -77.4388 -123.572 -9.96573 -158.927 -386.973 185.844 -24.461 144.015 259.287 GPRESSURE: 194760 -42.2162 -139.815 31.5805 -103.296 -363.073 208.031 -101.181 65.8893 261.941 PRESSAVG: 194760 118.35 -4.06592 15.4356 -48.5776 -125.364 -14.6053 -24.2775 -82.8434 49.2042 GPRESSAVG: 194760 110.117 -13 14.1179 -41.653 -123.713 -17.2693 -31.5197 -72.131 54.9773 TIMING: 194760 CPU: 615.065, 0.00311706/step Wall: 615.065, 0.00311707/step, 0.264292 hours remaining, 234.820312 MB of memory in use. ENERGY: 194760 3959.7705 20559.7953 14711.9176 256.0635 -202703.8720 2662.3328 122.5797 0.0000 51975.5659 -108455.8469 298.7043 -160431.4127 -108094.5532 299.6076 -68.3749 -47.7828 764105.0904 14.0633 13.7940 PRESSURE: 194800 -24.5568 87.3556 -139.222 76.049 -426.375 23.2018 -107.272 23.7989 -86.1842 GPRESSURE: 194800 13.7969 130.52 -136.498 39.8219 -428.289 116.433 -76.5731 -90.7593 -35.8052 PRESSAVG: 194800 76.2283 94.8288 -37.6095 65.5605 -122.008 -15.3138 -28.0371 -31.6359 -54.9032 GPRESSAVG: 194800 79.3568 88.9587 -33.2527 61.3573 -122.516 0.245879 -30.7002 -54.5041 -57.48 TIMING: 194800 CPU: 615.189, 0.00310289/step Wall: 615.189, 0.00310289/step, 0.263056 hours remaining, 234.820312 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: 194800 3900.8625 20442.0345 14753.4675 247.2563 -202822.4031 2768.2391 115.4667 0.0000 52038.5450 -108556.5316 299.0662 -160595.0766 -108186.5391 298.7864 -179.0387 -150.0990 764277.8430 -33.5608 -33.5463 PRESSURE: 194840 -255.09 239.033 -13.7629 306.069 -428.655 -123.082 27.7214 -61.1919 242.134 GPRESSURE: 194840 -182.26 165.182 -40.2061 302.818 -317.869 -39.9547 -7.445 -130.563 138.85 PRESSAVG: 194840 -83.997 116.828 49.7223 150.285 -144.295 43.6357 86.3618 59.761 12.3975 GPRESSAVG: 194840 -82.0983 129.316 36.4735 148.747 -144.833 37.82 102.035 67.9096 10.6979 TIMING: 194840 CPU: 615.313, 0.00310764/step Wall: 615.313, 0.00310764/step, 0.263425 hours remaining, 234.820312 MB of memory in use. ENERGY: 194840 4012.2612 20591.0231 14814.9990 230.2190 -202845.6725 2636.5298 116.9755 0.0000 51889.0771 -108554.5877 298.2072 -160443.6648 -108193.7397 298.3924 -147.2034 -120.4262 764281.4103 -71.9648 -72.0779 PRESSURE: 194880 -85.3758 33.6237 65.7623 112.271 184.422 -23.4674 171.225 119.699 -177.156 GPRESSURE: 194880 -57.3305 8.8454 119.791 43.9975 220.745 106.258 224.475 11.6498 -160.303 PRESSAVG: 194880 -97.3379 -31.6267 75.6433 49.6242 99.8013 -90.7313 148.081 26.0994 -33.188 GPRESSAVG: 194880 -92.6184 -47.0005 79.7848 49.1136 93.7245 -88.1615 145.521 25.0874 -31.1269 TIMING: 194880 CPU: 615.437, 0.00309831/step Wall: 615.437, 0.00309831/step, 0.262599 hours remaining, 234.820312 MB of memory in use. ENERGY: 194880 4022.5178 20550.6411 14837.4753 247.9490 -202970.6556 2829.6681 116.7678 0.0000 51776.9971 -108588.6394 297.5631 -160365.6365 -108229.9244 298.3123 -26.0365 1.0373 763294.5517 -10.2415 -10.0069 PRESSURE: 194920 -255.338 -227.885 -162.07 -194.646 -251.381 -369.723 -37.9035 -217.035 -34.3331 GPRESSURE: 194920 -178.846 -109.4 -147.932 -138.243 -204.951 -383.501 -35.123 -215.002 -70.648 PRESSAVG: 194920 44.9576 19.7034 -125.556 76.8192 63.6186 -177.56 -8.67033 -15.6915 20.8302 GPRESSAVG: 194920 42.6077 29.3213 -118.402 73.7807 67.2949 -180.944 -15.8264 -19.3394 20.1989 TIMING: 194920 CPU: 615.562, 0.00311705/step Wall: 615.562, 0.00311705/step, 0.264152 hours remaining, 234.820312 MB of memory in use. ENERGY: 194920 3958.8029 20540.8706 14842.7136 223.4527 -202982.4738 2811.3678 115.5878 0.0000 51764.2873 -108725.3911 297.4901 -160489.6784 -108366.8929 298.1123 -180.3507 -151.4816 762587.2640 43.1355 43.3672 PRESSURE: 194960 65.2434 125.88 -5.38303 125.941 -300.107 390.339 64.2304 496.662 -78.3784 GPRESSURE: 194960 55.0848 6.49025 70.0242 58.4634 -206.717 373.355 136.119 377.43 -77.4715 PRESSAVG: 194960 1.2287 -12.1775 -29.3955 5.59964 7.37284 -108.28 83.8686 19.7786 -26.7139 GPRESSAVG: 194960 -1.548 -11.3713 -33.7177 0.578887 14.357 -112.553 85.0465 23.718 -31.9149 TIMING: 194960 CPU: 615.687, 0.00313379/step Wall: 615.687, 0.00313379/step, 0.265537 hours remaining, 234.820312 MB of memory in use. ENERGY: 194960 4060.4056 20597.0741 14779.3116 244.9921 -202873.7166 2636.9873 107.5061 0.0000 51646.6949 -108800.7450 296.8143 -160447.4398 -108449.0250 298.3277 -104.4141 -76.3678 762960.4824 -6.0374 -6.3686 PRESSURE: 195000 197.117 -67.6375 61.4721 -99.4484 394.885 -140.941 58.3401 -55.3885 735.401 GPRESSURE: 195000 254.155 5.22009 26.7887 31.5216 449.795 -144.525 -27.2593 -69.6712 693.345 PRESSAVG: 195000 4.92754 117.745 2.95728 96.6015 81.8938 -114.403 31.3662 -24.3346 -12.0032 GPRESSAVG: 195000 11.4429 119.092 7.35009 101.097 70.1949 -106.911 37.0956 -20.4937 -7.05279 TIMING: 195000 CPU: 615.814, 0.00315971/step Wall: 615.814, 0.00315971/step, 0.267698 hours remaining, 234.820312 MB of memory in use. ENERGY: 195000 3962.4246 20587.8155 14770.3871 261.1189 -203564.5683 3066.5268 100.5524 0.0000 52073.8671 -108741.8760 299.2692 -160815.7432 -108379.6607 298.1772 442.4678 465.7650 761495.2513 24.9394 24.8617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 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: 195040 -97.6166 -34.4489 -103.332 -60.8763 -122.096 124.24 -116.025 185.477 114.134 GPRESSURE: 195040 -13.3253 -175.285 -90.1292 -43.1431 -84.9656 93.0723 -80.348 121.589 71.165 PRESSAVG: 195040 48.4537 78.3124 37.371 42.9802 -35.9242 -41.4299 16.1466 34.7218 30.1397 GPRESSAVG: 195040 38.6555 65.6073 36.0124 50.7501 -26.8729 -42.0751 13.3588 23.4673 30.351 TIMING: 195040 CPU: 616.084, 0.0067557/step Wall: 616.084, 0.0067557/step, 0.572283 hours remaining, 234.820312 MB of memory in use. ENERGY: 195040 3984.5169 20519.2121 14791.3060 242.5731 -203172.5577 3023.5825 105.3569 0.0000 51881.3959 -108624.6143 298.1631 -160506.0102 -108256.9222 298.5463 -35.1928 -9.0420 763643.1804 14.2231 14.0445 PRESSURE: 195080 166.432 -106.371 56.965 -51.2043 78.2081 -53.7162 49.1214 -56.6957 -404.512 GPRESSURE: 195080 248.778 -107.162 -54.3367 -108.464 39.9937 -93.3396 125.034 33.309 -364.005 PRESSAVG: 195080 -70.6018 -29.3315 42.0329 -10.3965 -55.2772 -89.7949 52.3353 -71.3536 -108.62 GPRESSAVG: 195080 -62.1499 -20.1748 40.0076 -18.4202 -63.3612 -92.6971 49.1211 -65.6245 -109.418 TIMING: 195080 CPU: 616.209, 0.00311865/step Wall: 616.209, 0.00311865/step, 0.26415 hours remaining, 234.820312 MB of memory in use. ENERGY: 195080 3989.9199 20473.1399 14792.8218 238.0575 -203316.0211 3109.8088 114.6685 0.0000 51955.6585 -108641.9463 298.5899 -160597.6048 -108276.9843 298.2548 -53.2906 -25.0777 763513.9825 -78.1662 -78.3096 PRESSURE: 195120 -113.234 66.4294 178.784 168.908 -400.515 294.432 101.188 322.584 -106.401 GPRESSURE: 195120 -126.675 110.908 185.714 61.4322 -306.924 328.641 139.265 250.207 -105.7 PRESSAVG: 195120 118.124 26.3193 -24.2446 102.926 -29.4337 -55.1597 -65.7076 -39.7643 5.26238 GPRESSAVG: 195120 115.276 21.2616 -21.5968 96.1272 -30.385 -58.0325 -67.6282 -32.0536 7.16716 TIMING: 195120 CPU: 616.333, 0.00310929/step Wall: 616.333, 0.00310929/step, 0.263322 hours remaining, 234.820312 MB of memory in use. ENERGY: 195120 3957.9353 20499.4032 14799.9156 246.5689 -202939.6158 2686.6565 120.1020 0.0000 52014.9007 -108614.1337 298.9303 -160629.0344 -108258.3023 298.6994 -206.7167 -179.7664 763859.0410 31.3175 30.6860 PRESSURE: 195160 34.9551 -161.101 209.4 -62.3386 54.1153 -279.773 104.552 -245.651 359.781 GPRESSURE: 195160 73.4149 -117.655 138.744 -85.2521 81.4398 -238.214 94.3792 -259.396 369.786 PRESSAVG: 195160 10.8881 -67.8744 164.663 37.0292 -43.6399 24.299 63.6106 53.2305 74.1395 GPRESSAVG: 195160 9.79437 -66.5783 159.516 51.3737 -42.7814 30.8213 67.7683 43.751 75.6632 TIMING: 195160 CPU: 616.458, 0.00312456/step Wall: 616.458, 0.00312456/step, 0.264581 hours remaining, 234.820312 MB of memory in use. ENERGY: 195160 4032.1798 20491.6370 14735.6270 254.8798 -203151.3081 2997.4963 122.5864 0.0000 51975.3648 -108541.5368 298.7031 -160516.9016 -108171.6107 298.7512 149.6171 174.8803 763466.0845 13.7959 14.2254 PRESSURE: 195200 238.587 -29.9642 64.8174 -28.671 -77.7655 146.463 -28.2702 169.676 -98.3362 GPRESSURE: 195200 280.051 73.6801 99.3768 -46.1811 -5.57187 175.476 57.5063 191.425 -138.918 PRESSAVG: 195200 85.7217 4.42294 61.6847 59.8901 -115.535 -20.617 -39.3981 -1.76226 53.1817 GPRESSAVG: 195200 80.7628 7.53508 68.5872 59.1264 -108.386 -27.5361 -33.9483 10.8217 51.0415 TIMING: 195200 CPU: 616.583, 0.00312691/step Wall: 616.583, 0.00312691/step, 0.264745 hours remaining, 234.820312 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: 195200 3947.1597 20482.6050 14720.1092 260.9662 -203077.3460 3027.7912 112.9783 0.0000 51995.5315 -108530.2047 298.8190 -160525.7363 -108170.0681 298.9226 20.8284 45.1870 764150.5058 7.7894 7.8060 PRESSURE: 195240 16.6995 14.389 51.0072 -1.06307 250.163 -131.344 45.1831 -90.1724 153.07 GPRESSURE: 195240 121.195 48.6591 54.4334 -66.531 136.139 -108.154 -103.288 -123.694 213.795 PRESSAVG: 195240 65.9923 79.8012 81.6737 65.8737 -71.8198 56.9381 33.3411 105.821 -78.0604 GPRESSAVG: 195240 71.9558 81.8915 84.8377 60.8579 -80.043 54.9204 25.2445 96.4835 -75.8639 TIMING: 195240 CPU: 616.707, 0.00310305/step Wall: 616.707, 0.00310305/step, 0.262691 hours remaining, 234.820312 MB of memory in use. ENERGY: 195240 3949.1501 20463.8652 14719.4153 247.4030 -203133.0713 2875.7474 109.8890 0.0000 52208.7783 -108558.8230 300.0446 -160767.6013 -108190.0149 299.4326 139.9776 157.0431 763556.4884 -27.9626 -27.9837 PRESSURE: 195280 -214.649 -396.817 -68.7986 -400.644 -249.59 213.278 -12.2455 289.539 -223.229 GPRESSURE: 195280 -265.371 -332.785 -77.9249 -375.313 -215.155 191.683 -77.9952 324.373 -121.902 PRESSAVG: 195280 -62.2662 -52.0976 29.9961 -70.7287 -43.0292 27.2477 56.8776 71.756 42.4161 GPRESSAVG: 195280 -70.5031 -49.5332 19.9352 -77.9487 -33.4183 39.6978 57.891 70.3202 40.5266 TIMING: 195280 CPU: 616.831, 0.00310232/step Wall: 616.831, 0.00310232/step, 0.262594 hours remaining, 234.820312 MB of memory in use. ENERGY: 195280 3952.4506 20555.2170 14780.1273 251.2108 -203088.7410 2861.8619 107.6969 0.0000 51951.2687 -108628.9076 298.5647 -160580.1763 -108276.1954 298.9814 -229.1563 -200.8092 764711.1863 -20.9597 -21.1316 PRESSURE: 195320 -252.93 -1.8041 -322.58 -0.24839 -83.3411 101.586 -215.293 233.177 -230.701 GPRESSURE: 195320 -171.453 -31.9315 -295.671 -113.228 -54.3152 -34.4677 -165.093 154.722 -236.369 PRESSAVG: 195320 -95.691 -129.414 -167.188 -124.474 30.213 -11.7232 -73.811 94.1404 12.625 GPRESSAVG: 195320 -87.2721 -122.978 -166.977 -112.66 20.0297 -28.0408 -72.0073 93.0893 16.1533 TIMING: 195320 CPU: 616.956, 0.00312084/step Wall: 616.956, 0.00312085/step, 0.264128 hours remaining, 234.820312 MB of memory in use. ENERGY: 195320 3975.0650 20330.4793 14776.3964 247.6308 -203164.4935 2971.9890 107.3403 0.0000 52170.9610 -108584.6317 299.8272 -160755.5927 -108218.6937 298.8774 -188.9909 -154.0456 763884.2135 -17.6177 -17.0297 PRESSURE: 195360 -30.7772 -72.8173 178.104 -44.7404 223.281 -301.726 247.87 -227.276 -88.2702 GPRESSURE: 195360 -22.6541 2.2094 45.0387 -58.3922 328.858 -241.999 234.492 -282.014 -142.154 PRESSAVG: 195360 -71.652 -91.8471 -52.6349 -74.0334 139.88 -145.8 42.4835 -34.1125 -3.56948 GPRESSAVG: 195360 -69.9516 -100.503 -47.9508 -83.4104 140.193 -138.262 42.0872 -29.0683 -8.16019 TIMING: 195360 CPU: 617.082, 0.0031347/step Wall: 617.082, 0.0031347/step, 0.265265 hours remaining, 234.820312 MB of memory in use. ENERGY: 195360 4057.0002 20421.1371 14784.6334 246.7978 -202731.0233 2648.7004 107.8666 0.0000 51862.5636 -108602.3242 298.0549 -160464.8878 -108243.7319 299.5210 34.7447 54.6832 763784.4726 21.5528 20.6938 PRESSURE: 195400 20.0491 75.7226 -295.843 121.995 272.587 223.168 -241.155 238.124 198.569 GPRESSURE: 195400 110.556 163.191 -231.677 155.486 359.072 177.851 -212.382 122.297 116.086 PRESSAVG: 195400 21.4282 12.5469 -121.509 50.7095 -109.162 81.2502 -69.7852 120.828 -23.3587 GPRESSAVG: 195400 19.9568 9.92371 -127.547 54.7918 -103.32 74.7977 -59.5554 124.645 -26.6676 TIMING: 195400 CPU: 617.205, 0.00309844/step Wall: 617.205, 0.00309844/step, 0.262162 hours remaining, 234.820312 MB of memory in use. ENERGY: 195400 3992.4294 20551.4605 14744.7820 272.7058 -203448.1342 3288.8310 114.4860 0.0000 52037.1623 -108446.2771 299.0583 -160483.4394 -108097.1630 298.6510 163.7349 195.2383 763883.6580 -37.0310 -36.6771 PRESSURE: 195440 290.331 48.2726 5.45379 121.014 157.837 24.713 52.4079 -8.91355 186.742 GPRESSURE: 195440 256.808 108.784 -67.9817 144.017 118.906 174.301 -24.7553 8.06464 335.891 PRESSAVG: 195440 9.24132 59.3581 -87.0007 116.82 25.8019 12.5399 -26.828 -1.3804 -21.5725 GPRESSAVG: 195440 5.36395 62.7809 -77.9687 110.412 19.2507 25.7951 -43.5852 -10.8062 -11.5988 TIMING: 195440 CPU: 617.329, 0.00308906/step Wall: 617.329, 0.00308906/step, 0.261334 hours remaining, 234.820312 MB of memory in use. ENERGY: 195440 3996.4082 20424.4005 14792.7327 258.9194 -203042.3138 3034.5461 116.0096 0.0000 52041.3578 -108377.9395 299.0824 -160419.2973 -108019.9231 299.5033 211.6367 237.2015 764924.6270 4.4903 4.3386 PRESSURE: 195480 178.059 124.012 -296.635 189.032 408.666 181.56 -340.928 172.014 -9.37837 GPRESSURE: 195480 215.371 129.174 -288.557 175.509 333.641 172.813 -255.043 60.6539 116.93 PRESSAVG: 195480 46.719 37.4746 62.5211 112.391 -41.2176 -63.3968 64.5581 -93.2363 92.8113 GPRESSAVG: 195480 48.5184 28.8475 51.8912 124.256 -37.9926 -71.9529 68.91 -97.8968 87.4783 TIMING: 195480 CPU: 617.453, 0.00310777/step Wall: 617.453, 0.00310777/step, 0.262883 hours remaining, 234.820312 MB of memory in use. ENERGY: 195480 4025.7956 20483.7910 14737.9271 236.3490 -203346.7804 3321.6431 117.4707 0.0000 51911.3654 -108512.4384 298.3353 -160423.8038 -108153.3381 298.8769 192.4489 221.9805 763668.3539 32.7709 32.6680 PRESSURE: 195520 -443.786 38.6127 68.3164 79.7884 -342.422 18.8111 -11.1997 30.3591 104.517 GPRESSURE: 195520 -459.324 59.625 8.49257 25.2464 -257.668 62.2071 -43.7133 -3.24649 101.722 PRESSAVG: 195520 -27.6343 -69.2999 -21.4659 -27.3094 -17.0207 -5.51747 -85.6397 9.84 -39.4577 GPRESSAVG: 195520 -26.974 -62.8306 -14.4542 -28.5057 -17.8297 -8.67859 -90.2014 19.3649 -40.1588 TIMING: 195520 CPU: 617.577, 0.00310335/step Wall: 617.577, 0.00310335/step, 0.262474 hours remaining, 234.820312 MB of memory in use. ENERGY: 195520 3923.3651 20543.1687 14776.8290 245.4559 -202462.2934 2559.3686 118.7087 0.0000 51748.3587 -108547.0389 297.3985 -160295.3976 -108192.2242 298.0814 -227.2303 -205.0902 766497.3348 -28.0376 -28.3208 PRESSURE: 195560 -365.638 101.03 123.725 135.314 62.8869 -103.229 73.6391 -94.6915 -352.833 GPRESSURE: 195560 -330.372 151.62 166.447 135.682 36.623 -141.656 140.176 -113.237 -294.23 PRESSAVG: 195560 -49.0083 64.613 84.4583 106.528 99.1361 -159.025 17.8749 -144.477 23.4654 GPRESSAVG: 195560 -50.9488 67.693 90.1505 104.682 99.9017 -152.312 22.6775 -149.997 26.4226 TIMING: 195560 CPU: 617.702, 0.00311642/step Wall: 617.702, 0.00311642/step, 0.263545 hours remaining, 234.820312 MB of memory in use. ENERGY: 195560 3934.4903 20635.0672 14786.8163 246.0233 -203169.1459 2807.5141 116.3199 0.0000 52147.5585 -108495.3563 299.6927 -160642.9148 -108131.6564 298.8029 -218.5280 -195.9929 764338.2426 24.5311 25.1252 PRESSURE: 195600 119.574 -41.5139 125.467 -24.2358 -33.0363 -263.526 101.812 -236.01 86.7151 GPRESSURE: 195600 96.998 -20.4815 131.273 -30.0893 53.5006 -212.363 15.7343 -211.127 105.276 PRESSAVG: 195600 14.8819 -24.9141 10.1547 6.88106 -76.9335 -93.0259 -36.4323 -77.9354 -4.16836 GPRESSAVG: 195600 11.3736 -30.0469 -2.6156 4.01804 -76.1277 -94.4985 -35.9046 -76.8271 -3.0049 TIMING: 195600 CPU: 617.826, 0.00310485/step Wall: 617.826, 0.00310485/step, 0.262532 hours remaining, 234.820312 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: 195600 4027.4889 20407.8146 14753.9820 232.2610 -202631.4704 2648.6961 113.2260 0.0000 51959.9909 -108488.0109 298.6148 -160448.0019 -108120.2967 298.9686 57.7509 85.2582 765336.5990 -22.0733 -22.5863 PRESSURE: 195640 -195.459 15.1542 -114.555 -31.4171 141.053 70.6257 -96.3967 96.4917 -85.7216 GPRESSURE: 195640 -133.031 218.72 -38.697 135.183 83.8786 50.4596 1.56378 84.4608 -19.3237 PRESSAVG: 195640 -113.365 41.7499 6.16833 28.8207 60.2734 -19.1916 9.45238 13.0245 -36.4478 GPRESSAVG: 195640 -106.854 36.9404 21.5089 35.266 50.91 -14.8625 6.07164 13.0549 -33.6887 TIMING: 195640 CPU: 617.95, 0.00310118/step Wall: 617.95, 0.00310118/step, 0.262187 hours remaining, 234.820312 MB of memory in use. ENERGY: 195640 3938.1678 20451.7445 14814.9766 255.8309 -202531.8145 2705.8022 116.5436 0.0000 51808.7941 -108439.9548 297.7459 -160248.7490 -108077.7268 298.0543 -46.7090 -22.8255 765741.3923 -29.8465 -29.8775 PRESSURE: 195680 -87.8513 161.407 79.096 78.2023 -186.904 -1.21295 121.328 -18.8627 131.457 GPRESSURE: 195680 -75.3201 189.692 42.2466 67.1363 -53.3674 47.6234 31.2061 -71.8514 60.7319 PRESSAVG: 195680 -17.6545 15.9322 120.964 -52.2866 34.3672 31.739 152.989 45.2005 3.33273 GPRESSAVG: 195680 -20.786 27.3036 114.363 -55.1591 45.4705 37.1147 153.031 47.7873 -5.30395 TIMING: 195680 CPU: 618.075, 0.0031112/step Wall: 618.075, 0.0031112/step, 0.263 hours remaining, 234.820312 MB of memory in use. ENERGY: 195680 3941.7976 20451.7752 14849.6603 247.3374 -202694.7974 2858.2674 126.7260 0.0000 51833.6534 -108385.5801 297.8887 -160219.2335 -108020.0547 298.2321 -47.7662 -22.6519 766216.1205 6.6818 6.4602 PRESSURE: 195720 -85.1595 170.606 -86.3474 86.4676 271.719 -3.9686 -51.0829 -29.6918 281.113 GPRESSURE: 195720 17.9824 10.8838 -65.5293 165.855 268.173 -7.8137 4.53503 -26.955 272.5 PRESSAVG: 195720 -70.8733 84.0771 10.1229 -0.0552903 37.0713 -4.67589 51.1334 -26.4557 -78.3706 GPRESSAVG: 195720 -67.5212 71.2483 11.3604 -3.83499 34.1631 -19.2694 58.387 -21.7066 -77.3655 TIMING: 195720 CPU: 618.199, 0.00310262/step Wall: 618.199, 0.00310262/step, 0.262241 hours remaining, 234.820312 MB of memory in use. ENERGY: 195720 3907.3409 20353.8272 14817.5530 244.0413 -203269.3220 3235.4979 126.7846 0.0000 52238.9161 -108345.3610 300.2178 -160584.2771 -107976.2555 298.5480 155.8906 186.2184 766331.7814 -37.3909 -36.9079 PRESSURE: 195760 81.8696 -11.1452 -41.9061 -27.0428 -266.292 -50.9396 -54.8144 -33.3658 230.12 GPRESSURE: 195760 33.3146 -108.071 -19.7154 16.6677 -171.96 6.6047 -110.177 -206.568 269.65 PRESSAVG: 195760 -142.087 69.2324 -57.3769 15.4046 146.7 67.2124 -53.6657 54.2088 56.1502 GPRESSAVG: 195760 -151.284 75.5213 -64.7408 21.5193 147.671 75.6287 -57.4623 58.8285 65.004 TIMING: 195760 CPU: 618.324, 0.00312813/step Wall: 618.324, 0.00312813/step, 0.264361 hours remaining, 234.820312 MB of memory in use. ENERGY: 195760 3984.7683 20582.8959 14745.0885 234.6700 -203329.4779 3076.7371 125.3650 0.0000 52290.0569 -108289.8963 300.5117 -160579.9532 -107934.0354 299.5402 15.2327 43.6684 766595.4008 20.2544 20.4636 PRESSURE: 195800 -501.38 4.44797 -342.026 6.62408 162.101 -195.245 -310.117 -102.945 -97.6966 GPRESSURE: 195800 -329.446 127.902 -378.343 -27.5831 32.1874 -248.482 -242.065 -14.357 -53.6812 PRESSAVG: 195800 2.69313 68.7279 -108.103 66.7881 -76.7289 42.1388 -90.227 92.6396 12.8248 GPRESSAVG: 195800 9.40248 65.4342 -97.6473 58.6891 -78.8029 39.9434 -84.9698 74.2621 7.96441 TIMING: 195800 CPU: 618.449, 0.00311899/step Wall: 618.449, 0.00311899/step, 0.263555 hours remaining, 234.820312 MB of memory in use. ENERGY: 195800 3951.0994 20383.2038 14737.9716 251.0969 -202750.1403 2900.9113 124.0330 0.0000 52070.7510 -108331.0733 299.2513 -160401.8243 -107956.2769 298.9501 -145.6588 -116.9800 767315.9597 -20.4037 -20.4787 PRESSURE: 195840 91.5995 111.179 -127.859 129.762 -433.349 37.6166 -73.4843 132.117 150.682 GPRESSURE: 195840 57.2422 196.399 -103.865 177.395 -317.657 91.9673 -11.6098 142.274 135.839 PRESSAVG: 195840 -46.3557 53.432 -59.498 66.5812 -2.11712 -110.57 -22.6713 -2.74984 -105.062 GPRESSAVG: 195840 -49.0779 55.9397 -67.9972 74.657 -3.19475 -107.361 -29.0902 3.16712 -101.034 TIMING: 195840 CPU: 618.572, 0.0030815/step Wall: 618.572, 0.00308149/step, 0.260352 hours remaining, 234.820312 MB of memory in use. ENERGY: 195840 3940.3950 20482.1950 14780.2528 247.6447 -203135.9680 3246.9068 118.8765 0.0000 51938.7619 -108380.9354 298.4928 -160319.6972 -108027.0252 298.6774 -63.6893 -41.5251 767640.7337 -51.1782 -51.1024 PRESSURE: 195880 -244.107 -5.06644 188.397 9.34203 -106.866 -229.297 222.507 -242.937 38.2498 GPRESSURE: 195880 -139.535 -109.393 235.29 -100.875 -147.806 -244.094 121.733 -215.685 40.8282 PRESSAVG: 195880 -32.6697 70.9378 -31.213 90.6505 60.3471 -30.8311 11.0034 7.49671 134.507 GPRESSAVG: 195880 -30.9342 66.9811 -24.6386 83.1594 61.5594 -30.1323 5.73851 7.65728 129.548 TIMING: 195880 CPU: 618.696, 0.00309353/step Wall: 618.696, 0.00309353/step, 0.261334 hours remaining, 234.820312 MB of memory in use. ENERGY: 195880 3966.6976 20486.9496 14802.0054 247.4834 -202878.7871 3102.5272 127.8165 0.0000 51748.4317 -108396.8758 297.3989 -160145.3074 -108036.9476 297.8571 -104.2411 -82.1709 767687.9759 54.0615 53.3912 PRESSURE: 195920 -255.959 -117.542 -234.626 -126.132 -182.098 275.941 -261.675 223.789 336.099 GPRESSURE: 195920 -261.861 -160.203 -97.1048 -95.0073 -76.7279 208.825 -220.345 270.967 321.058 PRESSAVG: 195920 24.6158 -14.367 -148.063 -2.85857 0.381583 101.479 -137.926 69.5193 -22.5893 GPRESSAVG: 195920 27.4407 -9.55723 -149.164 -3.41793 0.0563473 97.9097 -133.845 63.7757 -22.7867 TIMING: 195920 CPU: 618.82, 0.00310961/step Wall: 618.82, 0.00310961/step, 0.262659 hours remaining, 234.820312 MB of memory in use. ENERGY: 195920 3909.9704 20475.4827 14722.4792 247.0166 -202940.3112 3049.5574 123.8433 0.0000 51907.8949 -108504.0667 298.3154 -160411.9615 -108134.2551 298.1677 -33.9860 -5.8438 766786.9440 0.8027 1.5701 PRESSURE: 195960 89.185 148.915 25.2215 139.581 -98.8178 149.831 -9.85037 127.437 -143.674 GPRESSURE: 195960 76.8798 38.4482 -42.3225 156.782 -39.0756 121.853 16.8079 -28.71 -111.573 PRESSAVG: 195960 51.2622 58.2359 49.2888 41.7525 -57.1583 100.703 8.26664 68.0836 -32.4662 GPRESSAVG: 195960 50.7678 51.959 37.7343 50.3562 -56.0666 91.9581 18.8223 82.9412 -33.7839 TIMING: 195960 CPU: 618.944, 0.00310361/step Wall: 618.944, 0.00310361/step, 0.262117 hours remaining, 234.820312 MB of memory in use. ENERGY: 195960 3980.7331 20390.8969 14762.4159 248.3964 -203009.0352 2901.5900 126.4244 0.0000 52133.2297 -108465.3488 299.6104 -160598.5785 -108110.0703 298.3107 -51.1021 -24.5897 767185.0405 -12.7874 -13.0276 PRESSURE: 196000 703.79 -57.2182 -176.164 -74.1942 331.134 -109.764 -168.578 -108.376 520.223 GPRESSURE: 196000 739.541 -45.7358 -85.7544 -73.5269 435.454 -116.53 -170.931 -40.6326 464.066 PRESSAVG: 196000 31.5043 -95.0513 57.326 -99.6331 8.5208 -64.84 42.1682 -79.866 40.2954 GPRESSAVG: 196000 33.9084 -90.1393 65.8402 -105.341 6.38477 -56.7108 31.4408 -83.5476 40.1888 TIMING: 196000 CPU: 619.07, 0.003141/step Wall: 619.07, 0.003141/step, 0.26524 hours remaining, 234.820312 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: 196000 3891.0627 20342.8209 14814.5005 259.3418 -203434.7664 3544.5899 104.0637 0.0000 52029.9091 -108448.4779 299.0166 -160478.3870 -108083.4253 299.2106 518.3825 546.3535 765089.7636 26.7735 26.8273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 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: 196040 228.522 132.889 -38.0918 81.9102 -91.0978 82.9317 28.4439 85.2951 231.992 GPRESSURE: 196040 245.641 161.681 -84.5031 96.3547 -95.456 104.007 -5.05799 -32.0269 289.251 PRESSAVG: 196040 -15.7343 120.5 -8.89548 75.907 -64.1869 -13.7286 39.7676 -4.76598 -20.7136 GPRESSAVG: 196040 -18.4662 130.085 -3.715 77.7649 -64.5307 -8.91759 43.5454 -8.27943 -17.2013 TIMING: 196040 CPU: 619.241, 0.00427052/step Wall: 619.241, 0.00427052/step, 0.360574 hours remaining, 234.820312 MB of memory in use. ENERGY: 196040 3969.0532 20405.0018 14869.6583 257.6762 -202948.9752 3152.0826 109.2184 0.0000 51823.3788 -108362.9058 297.8297 -160186.2846 -108002.8528 298.5444 123.1388 146.4786 766233.9124 -33.5449 -33.3994 PRESSURE: 196080 132.819 178.385 -420.538 105.127 163.718 139.028 -346.706 159.62 -155.718 GPRESSURE: 196080 89.2382 188.77 -303.219 144.196 231.056 46.9003 -201.829 55.9342 -104.775 PRESSAVG: 196080 22.9895 92.8086 -168.482 36.541 -2.97938 -32.2099 -105.865 -28.5764 -37.23 GPRESSAVG: 196080 16.9744 82.5135 -175.304 35.5429 2.38113 -43.1599 -106.294 -32.2371 -37.5801 TIMING: 196080 CPU: 619.364, 0.00308539/step Wall: 619.364, 0.00308539/step, 0.260476 hours remaining, 234.820312 MB of memory in use. ENERGY: 196080 3946.0382 20640.8706 14791.6223 232.5127 -203048.0860 3050.1158 126.2870 0.0000 51872.7398 -108387.8996 298.1133 -160260.6394 -108033.8492 298.5439 46.9398 71.8396 765879.3414 -5.7400 -6.0749 PRESSURE: 196120 -22.7359 107.235 75.0745 25.942 -72.7452 46.0489 106.569 119.041 -17.3246 GPRESSURE: 196120 -41.7507 114.395 106.681 140.244 -83.8406 90.8774 98.9669 167.747 86.0295 PRESSAVG: 196120 -61.0009 82.6825 73.8496 -8.49749 78.1423 -95.2148 123.972 -33.6051 21.5959 GPRESSAVG: 196120 -53.6292 86.0163 76.335 -3.31698 72.8965 -88.1768 123.308 -18.9205 22.8725 TIMING: 196120 CPU: 619.489, 0.00310877/step Wall: 619.489, 0.00310877/step, 0.262415 hours remaining, 234.820312 MB of memory in use. ENERGY: 196120 3943.4528 20422.6894 14800.1962 244.0216 -203023.7599 3016.5955 115.6279 0.0000 51965.0369 -108516.1396 298.6438 -160481.1765 -108160.8327 298.1475 -37.6019 -13.1873 766663.3689 12.9124 14.0466 PRESSURE: 196160 2.26383 -228.308 145.62 -259.909 -3.46838 56.137 120.145 126.929 231.756 GPRESSURE: 196160 -5.78411 -153.934 254.905 -299.464 130.94 -21.6196 85.9587 99.8389 178.586 PRESSAVG: 196160 41.5249 -16.2432 0.797731 -69.5295 -57.9137 -63.8798 4.67331 8.06817 14.8735 GPRESSAVG: 196160 38.1964 -23.1695 0.113626 -67.6493 -57.3195 -76.8145 -6.5163 -9.42667 17.1817 TIMING: 196160 CPU: 619.613, 0.00311037/step Wall: 619.613, 0.00311037/step, 0.262515 hours remaining, 234.820312 MB of memory in use. ENERGY: 196160 3929.7937 20380.3476 14839.5568 247.6717 -203092.6567 3180.8522 118.8010 0.0000 51834.1812 -108561.4524 297.8918 -160395.6336 -108203.5008 297.6234 76.8505 101.2471 765946.8714 -0.5051 -0.6472 PRESSURE: 196200 140.272 -137.477 -278.023 -140.088 -91.3489 87.5856 -255.997 126.647 138.739 GPRESSURE: 196200 224.078 -129.11 -248.088 -86.9304 -63.8255 92.4361 -282 192.959 119.249 PRESSAVG: 196200 -49.5333 -3.98972 -49.3944 -26.4957 -45.772 -12.6265 -59.7496 39.9092 79.6675 GPRESSAVG: 196200 -43.4744 6.77578 -49.5893 -29.6968 -42.8599 -4.5271 -45.2675 58.0407 71.2127 TIMING: 196200 CPU: 619.738, 0.00311772/step Wall: 619.738, 0.00311772/step, 0.263101 hours remaining, 234.820312 MB of memory in use. ENERGY: 196200 4006.4028 20494.0474 14795.7814 262.2168 -203100.6378 3279.7603 114.4841 0.0000 51816.5533 -108331.3918 297.7904 -160147.9451 -107973.2528 298.3580 62.5538 93.1670 765280.3293 -5.2126 -5.0405 PRESSURE: 196240 -240.256 53.7025 -152.135 108.45 -343.381 -180.258 -151.841 -181.07 -40.996 GPRESSURE: 196240 -238.477 58.4259 -242.775 45.753 -204.654 -258.488 -192.142 -83.6009 -110.992 PRESSAVG: 196240 18.5675 4.26207 -179.793 31.2798 -16.9216 -71.5964 -166.765 -41.1219 -3.95928 GPRESSAVG: 196240 17.4139 1.40875 -191.938 30.1414 -17.8775 -72.5874 -166.107 -55.887 -1.50821 TIMING: 196240 CPU: 619.861, 0.0030808/step Wall: 619.861, 0.0030808/step, 0.259951 hours remaining, 234.820312 MB of memory in use. ENERGY: 196240 4015.8594 20499.7739 14781.0801 265.7474 -202953.1932 2941.0281 114.9403 0.0000 52057.2454 -108277.5185 299.1737 -160334.7639 -107914.2659 299.1924 -208.2108 -184.7075 766966.3561 -0.7711 -0.6573 PRESSURE: 196280 -235.052 3.80726 -110.634 68.773 -141.906 -289.348 -170.806 -334.321 27.1892 GPRESSURE: 196280 -147.239 0.510653 -169.417 83.6593 -165.326 -185.737 -42.2849 -439.394 28.7345 PRESSAVG: 196280 -54.089 -2.40084 -95.9208 62.1871 7.21872 -90.2702 -125.947 -110.366 20.0274 GPRESSAVG: 196280 -60.164 -13.7486 -80.1988 63.1886 6.81663 -87.797 -124.304 -108.695 23.6728 TIMING: 196280 CPU: 619.984, 0.00307744/step Wall: 619.984, 0.00307744/step, 0.259633 hours remaining, 234.820312 MB of memory in use. ENERGY: 196280 3981.6372 20396.2779 14837.9798 237.5449 -202957.8448 2973.4709 127.6922 0.0000 52091.1839 -108312.0581 299.3687 -160403.2420 -107946.9315 299.1653 -116.5896 -94.6101 767378.8137 -8.9476 -9.8915 LDB: ============= START OF LOAD BALANCING ============== 633.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 633.18 LDB: =============== DONE WITH MIGRATION ================ 633.181 PRESSURE: 196320 -323.824 -24.4022 270.201 39.8081 -117.34 98.318 193.056 46.6394 -133.25 GPRESSURE: 196320 -251.398 -51.1016 290.233 73.566 -0.564182 89.2219 130.924 -78.8777 -241.759 PRESSAVG: 196320 18.2627 4.4689 65.8031 70.2966 -28.3781 -54.8689 -2.63459 -101.418 -84.761 GPRESSAVG: 196320 25.7738 19.6026 60.4365 68.0213 -30.3231 -47.7388 -8.80979 -103.442 -87.1839 TIMING: 196320 CPU: 620.111, 0.00317865/step Wall: 620.111, 0.00317866/step, 0.268137 hours remaining, 238.296875 MB of memory in use. ENERGY: 196320 3913.2712 20411.4016 14777.4256 254.0944 -203044.1356 3019.3499 120.0519 0.0000 52222.6419 -108325.8990 300.1242 -160548.5409 -107960.8530 299.2268 -191.4713 -164.5739 765743.2919 -31.6255 -30.5777 PRESSURE: 196360 -155.391 -53.1315 -173.184 -18.6976 296.221 -387.43 -225.607 -364.999 -365.622 GPRESSURE: 196360 -32.1633 -36.7643 -170.797 -68.0669 175.449 -400.172 -160.092 -170.49 -286.946 PRESSAVG: 196360 8.16629 103.176 58.5763 156.795 8.39931 -99.3146 -6.47555 -128.967 -37.0276 GPRESSAVG: 196360 2.39274 95.5472 65.8644 160.929 12.3724 -102.87 -9.76116 -121.833 -38.2081 TIMING: 196360 CPU: 620.235, 0.00309275/step Wall: 620.235, 0.00309275/step, 0.260857 hours remaining, 238.500000 MB of memory in use. ENERGY: 196360 3968.4803 20504.6454 14896.0840 253.6725 -203033.8864 2965.1601 104.1591 0.0000 52109.3916 -108232.2934 299.4734 -160341.6850 -107873.0235 298.9733 -74.9306 -47.8865 765962.9711 -6.8207 -7.8143 LDB: ============= START OF LOAD BALANCING ============== 633.492 LDB: Largest compute 7020 load 0.030037 is 15.3% of average load 0.195743 LDB: Average compute 0.004378 is 2.2% of average load 0.195743 LDB: TIME 633.496 LOAD: AVG 0.195743 MAX 0.218042 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.5 MB LDB: TIME 633.496 LOAD: AVG 0.195743 MAX 0.218042 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.5 MB LDB: TIME 633.497 LOAD: AVG 0.195743 MAX 0.218042 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.5 MB LDB: ============== END OF LOAD BALANCING =============== 633.499 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 633.504 PRESSURE: 196400 184.705 126.252 205.002 123.609 132.839 255.117 199.894 263.892 136.536 GPRESSURE: 196400 214.385 219.757 203.725 230.024 153.927 226.694 218.355 54.9663 181.098 PRESSAVG: 196400 -32.8663 -12.0298 -3.73271 -2.57044 104.843 -57.4192 -27.1492 -27.9658 -112.892 GPRESSAVG: 196400 -27.8332 -15.0787 -7.93618 0.431854 99.3505 -70.1922 -19.6811 -23.1821 -111.252 TIMING: 196400 CPU: 620.371, 0.00339661/step Wall: 620.371, 0.00339661/step, 0.286448 hours remaining, 237.476562 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: 196400 3973.6468 20520.5000 14846.7535 236.5246 -202940.9010 3128.4491 110.1359 0.0000 51866.4299 -108258.4612 298.0771 -160124.8911 -107907.7602 299.3745 151.3599 183.1368 765745.1665 -13.6382 -13.2448 PRESSURE: 196440 -8.70701 137.433 -176.768 104.416 254.085 -113.763 -145.002 -98.3799 -274.205 GPRESSURE: 196440 54.5777 118.429 -174.168 79.0626 231.264 6.34487 -74.269 -129.248 -255.657 PRESSAVG: 196440 -84.2558 -9.64312 45.702 -22.8444 -54.2979 24.1255 58.3405 31.7962 70.122 GPRESSAVG: 196440 -88.8879 3.23107 35.4913 -28.652 -52.793 34.4794 56.1275 30.4513 71.6899 TIMING: 196440 CPU: 620.495, 0.00311226/step Wall: 620.495, 0.00311226/step, 0.262433 hours remaining, 237.679688 MB of memory in use. ENERGY: 196440 3976.8058 20639.2239 14821.1534 254.9296 -202829.6711 2887.3810 115.5193 0.0000 51983.7719 -108150.8863 298.7515 -160134.6582 -107784.3096 299.1527 -9.6093 10.0616 766474.6161 -22.8106 -23.3303 PRESSURE: 196480 -89.2195 7.71794 307.022 -68.1408 112.144 79.9569 344.967 39.4784 -162.887 GPRESSURE: 196480 -114.472 132.876 337.062 9.32421 230.761 -43.8767 273.545 134.413 -165.657 PRESSAVG: 196480 -146.107 150.683 -22.6622 92.7668 90.7888 7.93331 22.7166 -11.9942 -79.1965 GPRESSAVG: 196480 -150.53 151.959 -12.0116 89.6783 94.444 5.22371 14.2414 -19.0657 -79.2719 TIMING: 196480 CPU: 620.619, 0.00309695/step Wall: 620.619, 0.00309695/step, 0.261107 hours remaining, 237.734375 MB of memory in use. ENERGY: 196480 4037.9552 20552.9341 14784.5704 261.0835 -202950.1972 3032.3556 123.4648 0.0000 52014.8195 -108143.0141 298.9299 -160157.8336 -107793.1876 299.0555 -46.6542 -16.4558 765790.5012 -44.8381 -45.1194 PRESSURE: 196520 126.98 188.53 -301.678 109.617 172.324 -34.1339 -294.62 -69.0444 -258.308 GPRESSURE: 196520 168.557 61.0073 -350.641 108.963 128.571 -40.0819 -139.258 -24.4771 -180.319 PRESSAVG: 196520 53.7985 102.751 1.46584 21.8213 -52.7055 -30.6047 26.1375 -64.8768 50.3902 GPRESSAVG: 196520 55.1866 88.927 3.81506 28.2321 -52.2765 -28.4371 33.3574 -62.639 47.927 TIMING: 196520 CPU: 620.744, 0.00311676/step Wall: 620.744, 0.00311676/step, 0.262743 hours remaining, 237.734375 MB of memory in use. ENERGY: 196520 3930.0870 20378.6363 14847.2023 276.4753 -202935.5569 3041.3776 113.0306 0.0000 52174.2443 -108174.5035 299.8461 -160348.7478 -107808.0121 300.0073 13.6654 38.9366 764599.5550 17.1610 16.9457 PRESSURE: 196560 466.845 -80.1126 114.49 -135.195 -284.551 149.719 126.147 102.851 -125.857 GPRESSURE: 196560 520.723 -67.8639 147.254 -59.8985 -234.772 140.877 90.499 22.4106 -145.287 PRESSAVG: 196560 104.29 85.7582 52.6254 21.6384 -81.8814 -100.248 62.1169 -141.372 58.0272 GPRESSAVG: 196560 115.048 87.3998 47.9681 33.4997 -87.5642 -100.51 56.5507 -137.798 51.6492 TIMING: 196560 CPU: 620.868, 0.00310956/step Wall: 620.868, 0.00310957/step, 0.262102 hours remaining, 237.734375 MB of memory in use. ENERGY: 196560 3872.7499 20418.4918 14796.8578 252.9287 -202971.4075 3050.7690 117.5103 0.0000 52306.8756 -108155.2245 300.6083 -160462.1001 -107786.4955 299.3599 18.8120 46.8879 765573.1683 26.8121 26.3778 PRESSURE: 196600 -165.063 224.591 53.0705 183.181 -79.1007 -171.736 31.4084 -161.818 217.98 GPRESSURE: 196600 -89.9368 211.4 80.1685 163.017 -95.3669 -156.371 -5.41682 -83.0721 235.523 PRESSAVG: 196600 194.46 99.5589 -41.2133 49.9197 -98.7375 -26.508 -52.9157 -65.6533 -22.0854 GPRESSAVG: 196600 184.644 102.192 -42.7682 26.6896 -97.9332 -26.4212 -62.2268 -72.956 -12.256 TIMING: 196600 CPU: 620.993, 0.00311736/step Wall: 620.993, 0.00311736/step, 0.262725 hours remaining, 237.734375 MB of memory in use. ENERGY: 196600 3992.1666 20474.6462 14856.1113 250.4440 -203018.3373 3143.2469 126.6554 0.0000 52168.1241 -108006.9427 299.8109 -160175.0668 -107646.4409 299.6541 -8.7277 16.7396 767506.3468 24.5458 24.8182 PRESSURE: 196640 121.392 79.0061 72.5287 18.6916 432.718 193.273 90.2175 172.274 -186.198 GPRESSURE: 196640 166.479 132.994 101.5 11.5401 427.426 104.422 -9.30035 58.2003 -154.259 PRESSAVG: 196640 41.3029 123.511 -68.4652 73.5359 33.3966 -27.172 -69.6136 -15.7031 -74.3309 GPRESSAVG: 196640 42.0524 114.741 -67.4266 84.1544 32.3632 -31.5385 -52.4234 -5.91541 -73.5646 TIMING: 196640 CPU: 621.117, 0.00310301/step Wall: 621.117, 0.00310301/step, 0.26148 hours remaining, 237.734375 MB of memory in use. ENERGY: 196640 3996.8163 20577.2846 14845.3366 245.4092 -203118.9263 3141.0576 122.5775 0.0000 52130.1480 -108060.2964 299.5927 -160190.4445 -107697.2547 299.2161 122.6372 146.5488 766010.7161 0.1229 0.2837 PRESSURE: 196680 -200.956 220.517 -102.726 177.042 -386.77 10.2525 -89.8128 -48.7431 185.462 GPRESSURE: 196680 -144.391 319.695 -72.5789 64.2544 -337.079 45.8939 -66.0716 120.211 164.644 PRESSAVG: 196680 27.4324 155.876 -117.543 111.061 -16.5208 35.9445 -108.63 -1.32906 45.0895 GPRESSAVG: 196680 30.2442 167.806 -115.773 102.278 -13.3668 39.2338 -109.077 -8.59914 40.1165 TIMING: 196680 CPU: 621.24, 0.00308434/step Wall: 621.24, 0.00308434/step, 0.259873 hours remaining, 237.734375 MB of memory in use. ENERGY: 196680 3984.7721 20630.7018 14731.6863 255.3031 -203100.4143 3132.8518 118.2439 0.0000 52207.0433 -108039.8119 300.0346 -160246.8553 -107686.4622 299.7328 -134.0879 -105.6085 766732.4490 18.6670 18.9980 PRESSURE: 196720 -85.1255 118.799 145.225 81.386 249.052 56.9384 156.456 -15.6869 52.5088 GPRESSURE: 196720 -37.7616 169.761 139.688 174.991 266.722 58.0996 106.053 -59.5302 61.9679 PRESSAVG: 196720 80.832 146.659 -33.7132 102.759 46.8801 62.1969 -18.5362 -10.8651 -4.73171 GPRESSAVG: 196720 77.8652 141.608 -28.2835 126.019 46.7553 65.4981 -25.9274 -13.3205 -2.81945 TIMING: 196720 CPU: 621.365, 0.00312066/step Wall: 621.365, 0.00312066/step, 0.262898 hours remaining, 237.734375 MB of memory in use. ENERGY: 196720 4005.9058 20516.8513 14807.3673 240.8093 -202963.3926 3022.4978 115.0084 0.0000 52209.4421 -108045.5106 300.0484 -160254.9527 -107684.8531 299.5025 72.1452 96.9760 766514.4500 40.9935 40.6004 PRESSURE: 196760 -264.033 243.181 -304.684 243.993 4.65319 -24.1452 -337.704 -44.4006 143.925 GPRESSURE: 196760 -164.669 253.277 -240.244 150.821 44.5005 -52.4247 -367.917 -137.749 107.384 PRESSAVG: 196760 -79.303 184.243 -121.231 168.579 -35.1968 -2.90778 -130 -51.8218 -10.0022 GPRESSAVG: 196760 -73.6866 185.115 -125.18 150.576 -34.1456 -2.94923 -128.063 -42.9646 -15.1105 TIMING: 196760 CPU: 621.489, 0.0030876/step Wall: 621.489, 0.0030876/step, 0.260079 hours remaining, 237.734375 MB of memory in use. ENERGY: 196760 3939.4844 20609.0390 14799.7264 242.2268 -202977.0259 3162.1761 110.3370 0.0000 51990.5641 -108123.4721 298.7905 -160114.0362 -107758.2311 299.3921 -38.4850 -4.2614 766755.7763 -41.5007 -40.9809 PRESSURE: 196800 190.842 66.3614 98.9284 54.8392 -81.8731 -35.9002 44.4022 -76.2895 -38.9097 GPRESSURE: 196800 202.121 53.1158 32.1043 34.1544 -94.3798 -109.98 42.6055 -50.2149 23.2784 PRESSAVG: 196800 3.97635 54.5317 11.6356 50.389 -19.9394 -17.1071 -40.8692 -46.0051 -31.51 GPRESSAVG: 196800 -0.864094 54.8168 8.60073 64.8413 -25.402 -17.3038 -44.0783 -50.9758 -21.1457 TIMING: 196800 CPU: 621.612, 0.00308969/step Wall: 621.612, 0.00308969/step, 0.260221 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 196800 4054.1296 20498.5767 14829.0985 263.8877 -202968.2428 3047.0710 129.7762 0.0000 51939.8422 -108205.8609 298.4990 -160145.7031 -107845.6415 299.0544 23.3530 43.6730 766516.6729 -15.8244 -15.8039 PRESSURE: 196840 142.088 -56.4874 4.23006 -70.6027 219.572 -84.1616 -59.8315 -140.867 6.92814 GPRESSURE: 196840 251.116 61.4025 56.1826 -83.2598 195.923 -112.298 -48.1899 -124.588 -12.9268 PRESSAVG: 196840 -99.3568 43.647 105.866 26.6152 62.199 6.47707 53.7085 -45.9853 35.4077 GPRESSAVG: 196840 -92.159 34.4317 106.021 15.8503 63.8131 2.43079 58.8924 -53.4729 27.2816 TIMING: 196840 CPU: 621.736, 0.00309129/step Wall: 621.736, 0.00309129/step, 0.260321 hours remaining, 237.839844 MB of memory in use. ENERGY: 196840 4054.4563 20510.3516 14903.1210 264.8426 -202789.5746 2933.5240 125.2350 0.0000 51787.3109 -108210.7333 297.6224 -159998.0441 -107844.2851 298.9162 122.8625 144.7041 766964.4438 -0.5833 -0.3548 PRESSURE: 196880 -3.47816 4.46115 51.9723 -15.9325 -149.61 -43.2745 31.4432 -69.87 114.184 GPRESSURE: 196880 -18.8948 -56.9185 -9.02347 151.214 -39.7145 -46.1284 18.4016 -66.0424 117.416 PRESSAVG: 196880 53.1937 60.651 110.917 46.8447 37.755 -7.01325 58.2968 -40.0366 27.128 GPRESSAVG: 196880 51.0009 77.9718 113.264 41.606 39.8256 -4.43135 61.5192 -31.9161 27.0446 TIMING: 196880 CPU: 621.861, 0.00312321/step Wall: 621.861, 0.00312321/step, 0.262974 hours remaining, 237.839844 MB of memory in use. ENERGY: 196880 3921.7434 20371.7962 14817.8405 243.6026 -203152.1453 3137.8718 114.5789 0.0000 52283.6158 -108261.0960 300.4747 -160544.7118 -107890.1315 299.0507 -12.9682 19.6023 766041.8238 39.3589 39.2904 PRESSURE: 196920 67.4291 45.234 -14.9305 3.08636 296.91 169.299 3.00808 137.624 -137.029 GPRESSURE: 196920 98.5961 4.66201 36.4854 50.1545 320.342 188.805 54.957 112.572 -114.426 PRESSAVG: 196920 -148.297 6.82118 45.5312 -19.8528 111.261 10.4904 47.126 -19.2916 -8.68161 GPRESSAVG: 196920 -153.543 5.23995 47.3849 -19.698 114.557 11.9731 37.3022 -20.5826 -6.2738 TIMING: 196920 CPU: 621.985, 0.00309599/step Wall: 621.985, 0.00309599/step, 0.260648 hours remaining, 237.839844 MB of memory in use. ENERGY: 196920 3992.1569 20482.2170 14807.9884 246.8844 -203187.1510 3182.8114 117.6014 0.0000 52079.8771 -108277.6144 299.3038 -160357.4915 -107920.9639 299.1307 75.7701 101.5041 765399.0166 -15.2392 -15.0868 PRESSURE: 196960 262.271 251.055 -10.284 240.666 -136.944 74.5665 0.969172 11.8382 456.298 GPRESSURE: 196960 196.098 126.886 100.925 202.72 -14.0841 46.7738 -51.8182 47.2586 471.293 PRESSAVG: 196960 0.40896 -14.8395 -0.672883 -50.0362 72.1961 47.2284 28.2348 -9.54104 23.0366 GPRESSAVG: 196960 4.96347 -12.7414 -5.78681 -52.5729 66.6915 45.5196 36.2659 -15.1982 23.5808 TIMING: 196960 CPU: 622.108, 0.0030929/step Wall: 622.108, 0.0030929/step, 0.260354 hours remaining, 237.839844 MB of memory in use. ENERGY: 196960 4037.0867 20464.4900 14736.6546 253.2188 -203425.3485 3362.8045 112.2123 0.0000 52189.7208 -108269.1607 299.9350 -160458.8815 -107910.1179 299.8889 193.8750 217.7690 765130.7552 31.8806 31.7453 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES PRESSURE: 197000 -221.706 -267.152 -91.9628 -183.824 161.307 173.041 -87.3244 139.922 -47.1591 GPRESSURE: 197000 -61.0092 -169.371 -119.472 -136.218 146.225 186.833 -121.099 108.202 -120.227 PRESSAVG: 197000 -55.2944 85.6529 -18.4446 125.091 -50.1956 72.3556 -14.3454 32.5526 1.53603 GPRESSAVG: 197000 -55.9358 74.7644 -22.7068 133.924 -48.491 68.1956 -10.1098 39.4815 2.4861 TIMING: 197000 CPU: 622.278, 0.00423299/step Wall: 622.278, 0.00423299/step, 0.356277 hours remaining, 237.839844 MB of memory in use. ENERGY: 197000 4019.5374 20523.5467 14722.3723 259.7706 -203174.1207 3193.5057 128.8070 0.0000 52150.0579 -108176.5232 299.7071 -160326.5811 -107820.8317 299.8033 -35.8530 -11.6706 766913.7408 -34.6513 -33.9802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 197040 194.594 -123.375 -365.361 -33.8782 152.203 -56.2445 -267.07 -85.6141 122.031 GPRESSURE: 197040 128.572 -133.878 -285.322 1.76146 249.847 -67.5057 -219.572 -119.446 159.136 PRESSAVG: 197040 105.252 -33.7669 -69.0645 52.1872 10.3697 -34.0806 -16.9574 -74.4257 -25.6812 GPRESSAVG: 197040 103.719 -31.6355 -65.3049 48.0321 9.29675 -35.7866 -23.8176 -72.3694 -25.5792 TIMING: 197040 CPU: 622.45, 0.00430046/step Wall: 622.45, 0.00430046/step, 0.361908 hours remaining, 237.839844 MB of memory in use. ENERGY: 197040 3936.7105 20376.4735 14778.7631 256.9850 -203108.2557 3093.1687 121.8807 0.0000 52315.7506 -108228.5235 300.6593 -160544.2741 -107854.8288 298.9316 156.2760 179.1851 766638.5627 29.9802 29.1454 PRESSURE: 197080 -399.877 36.6409 31.3875 77.558 51.7631 -6.91032 196.46 -89.4456 -148.45 GPRESSURE: 197080 -363.549 100.568 1.66079 -129.835 54.1459 -1.23356 162.713 -132.957 -82.4672 PRESSAVG: 197080 31.166 -81.0021 -129.845 -8.89794 -36.7924 95.4492 2.7872 47.4054 7.28723 GPRESSAVG: 197080 30.7517 -73.144 -130.453 -10.4022 -37.956 89.1046 1.45035 45.8912 11.2232 TIMING: 197080 CPU: 622.573, 0.00308982/step Wall: 622.573, 0.00308982/step, 0.259991 hours remaining, 237.839844 MB of memory in use. ENERGY: 197080 3924.1503 20399.1514 14747.9665 245.7357 -202608.3323 2864.5300 116.1561 0.0000 52066.8728 -108243.7695 299.2290 -160310.6423 -107874.7519 299.0299 -165.5214 -130.6236 767600.5296 0.5536 1.3396 PRESSURE: 197120 -157.375 73.4351 -411.892 52.6058 -227.606 -61.8585 -284.758 -90.8048 -53.444 GPRESSURE: 197120 -114.725 -12.3891 -473.313 85.3822 -237.875 23.4914 -127.171 19.9674 -24.4387 PRESSAVG: 197120 -20.4813 6.39356 -47.6163 7.6309 69.3675 -4.61592 107.37 -63.6853 -35.9797 GPRESSAVG: 197120 -21.8209 -8.03603 -47.3745 4.16525 72.0403 13.7708 116.741 -75.2612 -39.5712 TIMING: 197120 CPU: 622.697, 0.00308698/step Wall: 622.697, 0.00308698/step, 0.259718 hours remaining, 237.839844 MB of memory in use. ENERGY: 197120 4020.1802 20613.8385 14748.2298 236.8528 -202827.1962 2923.6373 116.5209 0.0000 51942.7351 -108225.2018 298.5156 -160167.9368 -107864.6865 298.7803 -146.1414 -125.6795 766572.9249 4.3021 3.5494 PRESSURE: 197160 -348.955 -71.761 117.599 -66.0845 -227.495 -118.855 113.794 -134.12 -235.601 GPRESSURE: 197160 -354.564 1.50558 153.114 -120.658 -113.185 -94.0907 151.675 64.2005 -256.489 PRESSAVG: 197160 -100.268 -64.7724 85.0279 -76.8354 45.9632 -45.9954 148.181 -70.8169 -9.4184 GPRESSAVG: 197160 -96.8933 -56.0171 83.3511 -74.4909 52.5465 -60.2723 134.387 -53.6732 -17.967 TIMING: 197160 CPU: 622.821, 0.00311346/step Wall: 622.821, 0.00311346/step, 0.261911 hours remaining, 237.839844 MB of memory in use. ENERGY: 197160 3970.6839 20552.0736 14758.2618 261.4600 -202556.7536 2765.6799 123.0541 0.0000 51898.0076 -108227.5326 298.2586 -160125.5403 -107861.9604 298.8318 -270.6838 -241.4126 766637.2641 -21.2411 -20.7713 PRESSURE: 197200 -307.944 38.1178 -3.52572 76.9754 268.329 92.7502 -31.1581 91.4622 480.708 GPRESSURE: 197200 -174.335 -18.4041 30.0542 64.2871 266.957 137.385 -99.9554 57.4336 419.728 PRESSAVG: 197200 6.88626 -4.24492 12.6288 19.5308 82.1632 -49.521 -13.4403 -47.4823 -21.1544 GPRESSAVG: 197200 2.84685 -0.870319 19.0502 19.1117 76.7554 -39.306 -13.8736 -54.5906 -12.0284 TIMING: 197200 CPU: 622.945, 0.00309861/step Wall: 622.945, 0.00309861/step, 0.260628 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 197200 3927.5995 20376.0787 14769.3081 238.5541 -202946.9540 3195.6531 126.5294 0.0000 52017.0348 -108296.1964 298.9426 -160313.2312 -107934.6435 298.3041 147.0312 170.7834 766283.3358 22.6317 22.5246 PRESSURE: 197240 334.584 77.4652 6.46895 158.267 104.537 83.1095 -36.5464 -15.1984 114.994 GPRESSURE: 197240 384.252 127.721 0.687692 117.289 179.391 6.01586 -15.1717 -25.9196 75.7293 PRESSAVG: 197240 -44.0792 -107.386 65.2167 -53.5986 -96.1787 33.0072 27.1379 -7.73112 14.3163 GPRESSAVG: 197240 -41.9318 -109.599 65.6702 -48.7853 -93.8405 29.1114 30.2604 -17.6515 7.46126 TIMING: 197240 CPU: 623.07, 0.00310889/step Wall: 623.07, 0.0031089/step, 0.261458 hours remaining, 237.839844 MB of memory in use. ENERGY: 197240 4110.5044 20402.0340 14835.7295 245.9416 -203259.1961 3307.3867 123.7423 0.0000 51943.5960 -108290.2615 298.5206 -160233.8575 -107933.0209 298.6237 184.7048 213.1241 765472.5983 -41.9805 -42.7703 PRESSURE: 197280 171.796 111.67 -18.1247 198.16 81.5676 438.127 -47.365 277.551 -11.0456 GPRESSURE: 197280 192.313 76.5606 37.5369 67.6523 132.62 477.411 -142.063 214.315 -13.6644 PRESSAVG: 197280 -2.7268 24.8599 36.1458 114.603 -80.2989 56.5591 -0.174579 -90.1144 45.1089 GPRESSAVG: 197280 -4.09965 9.7679 39.7356 119.897 -80.4742 67.658 4.58915 -85.0672 48.0053 TIMING: 197280 CPU: 623.192, 0.00306886/step Wall: 623.192, 0.00306886/step, 0.258057 hours remaining, 237.839844 MB of memory in use. ENERGY: 197280 3985.1416 20484.1511 14853.9593 240.8849 -203348.8405 3311.9946 125.5272 0.0000 52064.0709 -108283.1110 299.2129 -160347.1818 -107917.2398 299.2178 80.7726 103.7562 765445.3166 -12.6389 -12.1895 PRESSURE: 197320 -38.7564 -44.7924 -203.26 23.1106 96.3018 103.116 -206.961 -63.2944 165.711 GPRESSURE: 197320 23.7965 -111.053 -183.086 68.6901 148.48 143.805 -330.819 23.783 117.094 PRESSAVG: 197320 -10.5927 -76.1888 -62.3845 -7.02536 154.654 172.587 -73.1771 4.62847 44.7766 GPRESSAVG: 197320 -7.44168 -68.0279 -72.0031 -18.9083 151.576 169.532 -76.6112 12.9171 42.234 TIMING: 197320 CPU: 623.316, 0.00308217/step Wall: 623.316, 0.00308217/step, 0.259142 hours remaining, 237.839844 MB of memory in use. ENERGY: 197320 3953.0989 20601.1187 14766.7618 257.4688 -203070.3604 3124.1556 121.2780 0.0000 51998.2874 -108248.1912 298.8349 -160246.4786 -107891.4693 298.9410 74.4188 96.4567 765106.8841 62.9460 62.1229 PRESSURE: 197360 -131.032 39.9389 -22.6735 101.457 -381.416 181.697 -45.8409 55.5743 -170.893 GPRESSURE: 197360 -84.2736 120.538 9.68156 22.3694 -367.048 126.167 -88.9872 21.7531 -143.567 PRESSAVG: 197360 -2.11869 -12.9881 -16.1618 56.9042 -23.5872 112.668 -26.8884 -37.7448 8.39136 GPRESSAVG: 197360 -2.64971 -7.63475 -8.77662 63.0797 -19.7834 98.4579 -33.7352 -34.5621 7.48875 TIMING: 197360 CPU: 623.439, 0.00308395/step Wall: 623.439, 0.00308395/step, 0.259257 hours remaining, 237.839844 MB of memory in use. ENERGY: 197360 4081.5103 20560.3121 14852.2535 246.6086 -203190.6003 3157.7024 106.7040 0.0000 51918.2866 -108267.2229 298.3751 -160185.5095 -107924.3963 299.2603 -227.7804 -198.2961 764829.6050 -5.7715 -4.9815 PRESSURE: 197400 -310.391 -65.6541 46.167 -59.9744 -90.1993 42.3423 8.8825 57.2602 -165.767 GPRESSURE: 197400 -273.455 -26.7738 86.7612 -65.9042 -72.5221 59.8642 119.261 27.5752 -141.655 PRESSAVG: 197400 108.535 13.8946 23.5555 46.7357 -7.4158 162.851 -13.7592 107.743 29.8888 GPRESSAVG: 197400 107.873 7.01667 30.2026 51.7037 -11.1817 179.651 -9.6189 95.6149 32.1823 TIMING: 197400 CPU: 623.563, 0.00308809/step Wall: 623.563, 0.00308809/step, 0.259571 hours remaining, 237.839844 MB of memory in use. ENERGY: 197400 4066.2703 20547.4176 14752.7981 228.6186 -202975.1647 3119.7704 111.2536 0.0000 51968.8197 -108180.2163 298.6655 -160149.0361 -107821.1758 299.9282 -188.7858 -162.5440 765423.5528 43.6693 42.9578 PRESSURE: 197440 -246.401 74.3369 -182.784 14.9132 -121.597 136.41 -142.519 266.625 60.6084 GPRESSURE: 197440 -129.064 161.809 -180.126 -46.8316 -120.961 166.686 -210.038 234.58 44.7135 PRESSAVG: 197440 -10.1404 21.6228 89.6712 -3.39106 73.3574 48.2056 92.8977 127.694 -5.55702 GPRESSAVG: 197440 -7.45469 23.191 78.5224 -2.35576 69.6068 34.3945 100.233 132.947 -5.02208 TIMING: 197440 CPU: 623.687, 0.00311284/step Wall: 623.687, 0.00311285/step, 0.261618 hours remaining, 237.839844 MB of memory in use. ENERGY: 197440 3971.0968 20398.5113 14791.2531 271.4069 -202961.4562 3093.4632 104.9117 0.0000 52171.2618 -108159.5514 299.8290 -160330.8131 -107808.5405 300.1255 -102.4630 -68.4372 766333.2765 19.2200 19.0434 PRESSURE: 197480 265.463 75.4337 -10.6414 -25.9681 -6.10632 -28.7773 102.285 125.016 -109.559 GPRESSURE: 197480 214.769 53.2732 9.76896 106.307 86.8777 -90.9959 127.108 241.794 -98.0602 PRESSAVG: 197480 -49.7284 77.9977 -80.3067 -16.6542 78.474 -18.124 0.0883644 127.406 49.8765 GPRESSAVG: 197480 -55.9486 83.9051 -74.9456 -33.5603 86.6936 -10.2596 -3.29605 133.355 47.0634 TIMING: 197480 CPU: 623.811, 0.00309906/step Wall: 623.811, 0.00309906/step, 0.260424 hours remaining, 237.839844 MB of memory in use. ENERGY: 197480 4004.0316 20529.9813 14785.3491 245.8837 -203139.2158 3258.2355 113.8456 0.0000 51939.5984 -108262.2906 298.4976 -160201.8890 -107912.8163 299.6277 49.9327 67.8622 765321.6491 26.2074 25.9361 PRESSURE: 197520 -195.456 100.349 -101.194 14.6811 -269.22 -4.74991 34.4589 55.8821 -147.371 GPRESSURE: 197520 -184.474 173.728 -105.989 -11.7555 -256.402 5.24767 110.404 53.4787 -84.5106 PRESSAVG: 197520 -17.4605 70.8148 -47.1183 -25.9345 25.7278 -15.2661 81.7674 104.328 -17.0218 GPRESSAVG: 197520 -13.0334 60.7779 -53.1836 -14.5495 20.3101 -18.61 75.7167 98.2062 -15.9368 TIMING: 197520 CPU: 623.936, 0.00312309/step Wall: 623.936, 0.00312309/step, 0.262409 hours remaining, 237.839844 MB of memory in use. ENERGY: 197520 4070.8874 20642.5368 14803.6050 255.2182 -202794.0657 2808.9358 113.3443 0.0000 51846.2717 -108253.2664 297.9612 -160099.5381 -107905.5972 298.9160 -204.0157 -175.1289 765700.9873 -2.9182 -2.8867 PRESSURE: 197560 -5.6097 88.5287 -33.3385 64.336 161.32 15.6943 41.2331 -4.856 -113.304 GPRESSURE: 197560 -47.4198 73.391 57.8532 76.71 246.338 -20.605 72.8537 -11.4062 -83.233 PRESSAVG: 197560 -36.3978 80.0985 -4.55709 24.962 76.5745 60.1318 106.502 76.5374 29.5566 GPRESSAVG: 197560 -34.9472 85.3162 5.45412 23.1001 72.7294 59.4533 113.3 89.6451 32.8442 TIMING: 197560 CPU: 624.06, 0.00309212/step Wall: 624.06, 0.00309212/step, 0.259773 hours remaining, 237.839844 MB of memory in use. ENERGY: 197560 4063.6305 20504.4608 14763.3197 260.8177 -202986.1884 3044.5173 119.7296 0.0000 52059.3992 -108170.3136 299.1861 -160229.7127 -107814.9972 298.6625 14.1357 38.5618 765897.0939 23.2445 23.5421 PRESSURE: 197600 117.989 -87.2871 -185.661 -85.6599 368.64 72.8375 -184.339 -57.4592 145.562 GPRESSURE: 197600 182.865 -55.8715 -108.231 -74.2337 392.317 -25.9699 -165.681 85.8001 148.044 PRESSAVG: 197600 -84.0706 -24.358 -27.0262 -32.0455 15.1615 105.43 13.8791 24.4158 43.4954 GPRESSAVG: 197600 -87.7473 -18.6456 -33.0201 -39.5815 20.2063 111.426 11.0279 3.98369 38.8618 TIMING: 197600 CPU: 624.183, 0.00307332/step Wall: 624.183, 0.00307332/step, 0.258159 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 197600 4011.7760 20372.3168 14713.0271 245.3259 -202938.4923 3197.1582 114.7716 0.0000 52141.5797 -108142.5370 299.6584 -160284.1167 -107776.9940 299.1683 210.7304 241.0751 765905.4546 -8.4712 -9.5597 PRESSURE: 197640 177.402 -9.11414 136.292 -25.2312 215.781 -101.024 96.1523 -240.864 236.582 GPRESSURE: 197640 190.656 -30.9179 173.083 -89.8045 240.364 -53.0429 170.663 -335.154 273.572 PRESSAVG: 197640 -141.593 30.1571 106.478 27.1645 90.0649 105.4 88.7951 -50.9167 12.4975 GPRESSAVG: 197640 -137.089 28.1311 101.715 38.4876 86.5457 110.667 81.9882 -48.4081 13.5565 TIMING: 197640 CPU: 624.307, 0.00311944/step Wall: 624.307, 0.00311943/step, 0.261998 hours remaining, 237.839844 MB of memory in use. ENERGY: 197640 4008.8238 20421.3057 14797.8954 226.1195 -203023.7570 3124.8256 110.7382 0.0000 52096.7061 -108237.3427 299.4005 -160334.0489 -107876.2820 299.3576 209.9214 234.8640 766515.9959 -13.0103 -12.3290 PRESSURE: 197680 -130.594 -29.4876 -2.05791 -19.7636 45.2869 -73.139 -105.526 -168.18 -158.65 GPRESSURE: 197680 -78.7643 -66.1455 -55.3645 125.659 72.1498 -186.223 106.581 -109.294 -177.4 PRESSAVG: 197680 24.8279 -6.15112 66.9757 -14.8429 1.25769 16.2331 -10.2683 -87.8957 -71.0309 GPRESSAVG: 197680 22.5069 -8.41773 65.2935 -24.124 -0.0672452 7.24579 2.987 -81.4949 -69.9949 TIMING: 197680 CPU: 624.431, 0.00308592/step Wall: 624.431, 0.00308592/step, 0.259149 hours remaining, 237.839844 MB of memory in use. ENERGY: 197680 4032.2352 20475.9858 14763.3308 244.6720 -202515.4629 2691.9905 112.1824 0.0000 52122.7739 -108072.2924 299.5503 -160195.0662 -107706.8301 299.0488 -81.3189 -61.3382 767243.3233 -14.9818 -15.8517 PRESSURE: 197720 165.704 137.671 101.276 177.631 -35.3114 -95.0045 46.8882 -173.678 -17.9091 GPRESSURE: 197720 193.246 20.5759 132.107 109.267 40.2685 -72.5345 -73.2187 -39.3559 -28.688 PRESSAVG: 197720 -99.4882 70.0296 23.3621 96.5757 192.63 69.4537 -55.4901 -25.2128 46.6931 GPRESSAVG: 197720 -96.9686 67.4313 30.1133 109.533 191.818 64.6667 -69.3155 -23.5902 45.9576 TIMING: 197720 CPU: 624.555, 0.00311438/step Wall: 624.555, 0.00311438/step, 0.261504 hours remaining, 237.839844 MB of memory in use. ENERGY: 197720 4039.0838 20422.8620 14824.2007 256.3645 -202941.6942 3359.5668 113.5977 0.0000 51963.0596 -107962.9593 298.6324 -159926.0188 -107603.3107 299.5429 37.4946 68.2755 765648.7251 46.6117 46.9358 PRESSURE: 197760 284.607 -2.77408 -181.971 17.5979 91.3183 134.117 -172.181 57.4203 19.9721 GPRESSURE: 197760 290.578 -76.7269 -125.341 19.3559 112.367 85.9023 -256.163 50.8126 55.3889 PRESSAVG: 197760 33.9154 -55.5814 -23.6658 -10.8129 -51.1876 77.2597 -60.1337 -8.74257 46.7639 GPRESSAVG: 197760 31.3874 -54.2346 -26.8207 -17.9733 -48.9912 83.1908 -56.3423 -14.2031 45.8593 TIMING: 197760 CPU: 624.68, 0.00312297/step Wall: 624.68, 0.00312297/step, 0.262191 hours remaining, 237.839844 MB of memory in use. ENERGY: 197760 4077.3112 20447.0493 14783.5548 239.7468 -203315.1289 3527.3587 116.9848 0.0000 52179.8218 -107943.3016 299.8782 -160123.1234 -107578.1597 299.1869 131.9659 152.7781 766279.2307 9.8306 9.4185 PRESSURE: 197800 -309.046 288.886 194.425 266.55 -71.8121 58.0248 222.761 31.3362 -163.416 GPRESSURE: 197800 -243.578 248.706 200.408 236.732 -124.033 38.2777 241.567 123.531 -85.1676 PRESSAVG: 197800 -52.7927 -53.0398 -142.812 -62.2031 -79.4929 37.7306 -108.256 -7.70795 -24.565 GPRESSAVG: 197800 -53.1994 -53.5276 -144.408 -61.4774 -79.2901 37.1483 -101.826 1.77544 -25.2397 TIMING: 197800 CPU: 624.804, 0.00309125/step Wall: 624.804, 0.00309125/step, 0.259493 hours remaining, 237.839844 MB of memory in use. ENERGY: 197800 4044.7408 20453.1175 14841.6071 242.4558 -202866.6295 2945.4056 118.2631 0.0000 52251.2751 -107969.7646 300.2888 -160221.0397 -107609.6329 299.3733 -181.4248 -150.9262 767709.9640 -52.2836 -52.5764 PRESSURE: 197840 148.477 110.604 -108.625 75.2261 409.117 -41.4782 -103.54 3.43975 183.76 GPRESSURE: 197840 122.79 5.4612 -97.7703 61.2059 437.318 -18.9742 -142.108 109.946 242.1 PRESSAVG: 197840 -59.6115 107.865 5.49675 75.7365 66.7396 14.5401 15.3876 15.1986 30.2858 GPRESSAVG: 197840 -65.1651 111.554 4.67074 71.4401 70.8163 11.9524 14.209 15.3541 31.5015 TIMING: 197840 CPU: 624.928, 0.00310609/step Wall: 624.928, 0.00310609/step, 0.260705 hours remaining, 237.839844 MB of memory in use. ENERGY: 197840 3973.2849 20573.1316 14798.2775 239.2223 -203334.8499 3371.4916 116.8673 0.0000 52290.3371 -107972.2375 300.5133 -160262.5746 -107614.4990 299.5484 247.1179 267.4028 766174.0247 12.4713 12.3843 PRESSURE: 197880 -242.593 115.824 62.1324 88.0779 22.398 102.993 30.4287 162.163 177.63 GPRESSURE: 197880 -247.428 207.434 55.4672 80.8184 61.6207 33.946 -75.679 101.854 244.979 PRESSAVG: 197880 55.3966 -20.1325 14.4896 -59.1463 -15.0664 81.6161 -5.33343 159.65 -43.8553 GPRESSAVG: 197880 60.9735 -21.6902 18.8073 -51.7017 -16.5873 84.354 -11.5723 152.493 -47.4725 TIMING: 197880 CPU: 625.053, 0.0031309/step Wall: 625.053, 0.0031309/step, 0.262752 hours remaining, 237.839844 MB of memory in use. ENERGY: 197880 4042.7554 20469.1310 14772.2018 261.1859 -202891.3230 2985.5063 116.2850 0.0000 52398.6925 -107845.5652 301.1360 -160244.2577 -107481.6609 300.0541 -14.1884 19.7240 766687.7360 -1.1750 -1.0287 PRESSURE: 197920 261.398 -159.044 17.6965 -144.302 33.4126 103.995 -12.3396 140.192 -292.034 GPRESSURE: 197920 174.743 -181.753 -62.0712 -239.85 85.1594 70.4638 -21.3161 215.161 -191.65 PRESSAVG: 197920 -38.8441 -92.1368 52.7441 -95.7376 13.4132 -4.05275 19.4969 40.572 12.9507 GPRESSAVG: 197920 -36.2389 -92.273 55.1585 -109.048 12.2192 -3.55643 20.7507 52.5728 11.2109 TIMING: 197920 CPU: 625.177, 0.0030829/step Wall: 625.177, 0.0030829/step, 0.25869 hours remaining, 237.839844 MB of memory in use. ENERGY: 197920 4019.8429 20561.6934 14783.3092 243.5156 -202825.7090 3095.3390 115.0260 0.0000 52199.3637 -107807.6193 299.9905 -160006.9829 -107454.6657 299.5752 0.9254 22.7508 766301.2563 -4.1601 -4.2696 PRESSURE: 197960 -591.106 8.5862 -132.058 58.0835 -104.261 -74.5206 -135.695 -116.324 219.256 GPRESSURE: 197960 -564.674 -131.286 -152.917 88.8445 -97.5204 -17.7699 -83.9342 -139.438 256.342 PRESSAVG: 197960 -6.42752 0.797298 -26.9244 32.9182 15.4639 80.2292 -41.5163 70.8296 -71.1031 GPRESSAVG: 197960 -14.4912 -6.21603 -33.6297 49.3524 19.5803 81.2533 -40.3445 56.3047 -68.4034 TIMING: 197960 CPU: 625.301, 0.00311269/step Wall: 625.301, 0.00311269/step, 0.261155 hours remaining, 237.839844 MB of memory in use. ENERGY: 197960 4019.5212 20524.9217 14806.8832 247.7358 -202271.7154 2802.9916 122.5977 0.0000 51959.0388 -107788.0254 298.6093 -159747.0642 -107425.9958 299.7678 -158.7034 -135.2841 767549.3068 -20.6889 -21.1048 PRESSURE: 198000 104.423 34.8255 91.8071 111.274 548.255 225.142 95.6895 187.615 -171.71 GPRESSURE: 198000 192.848 -3.94308 103.261 131.104 513.399 287.94 55.5975 136.456 -151.74 PRESSAVG: 198000 -60.3692 -79.201 -72.7352 -11.1279 46.772 53.5208 -76.9132 17.1032 -53.0864 GPRESSAVG: 198000 -55.254 -82.0625 -71.5829 -3.59932 41.903 52.8712 -70.7563 17.1885 -52.0414 TIMING: 198000 CPU: 625.428, 0.00316597/step Wall: 625.428, 0.00316597/step, 0.26559 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 198000 4015.7181 20441.0436 14776.0943 254.8396 -202809.1245 3115.6413 118.6902 0.0000 52262.1173 -107824.9801 300.3511 -160087.0974 -107471.8072 299.3678 160.3225 184.8353 765372.9274 -22.2279 -21.7974 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 445.036 30.2417 -212.965 76.9691 25.5765 260.886 -180.208 276.261 409.978 GPRESSURE: 198040 455.498 -97.4521 -175.901 30.9671 101.966 179.435 -199.515 226.812 385.87 PRESSAVG: 198040 125.62 16.3883 -122.94 79.8098 7.44314 -23.363 -107.387 -38.5938 26.0724 GPRESSAVG: 198040 119.799 31.7863 -113.029 59.3334 11.924 -25.8571 -111.683 -35.6124 28.4584 TIMING: 198040 CPU: 625.664, 0.0059105/step Wall: 625.664, 0.00591051/step, 0.49576 hours remaining, 237.839844 MB of memory in use. ENERGY: 198040 3956.8695 20499.6884 14843.0424 240.8109 -203071.2817 3499.2309 118.6470 0.0000 52105.5714 -107807.4213 299.4514 -159912.9927 -107450.7320 299.7922 293.5302 314.4445 765061.4011 53.0451 53.3938 PRESSURE: 198080 -183.99 -12.1143 24.9466 26.9675 -26.2619 7.91103 121.735 65.1513 -321.706 GPRESSURE: 198080 -196.276 -6.5382 -37.5826 15.2699 29.3542 93.0544 61.8422 112.716 -271.95 PRESSAVG: 198080 38.8615 -100.991 -113.321 -51.753 -28.1705 80.7064 -41.2087 123.378 7.03266 GPRESSAVG: 198080 46.8825 -102.922 -122.296 -35.92 -34.486 87.8659 -46.6911 123.776 3.8754 TIMING: 198080 CPU: 625.788, 0.00309921/step Wall: 625.788, 0.00309921/step, 0.25992 hours remaining, 237.839844 MB of memory in use. ENERGY: 198080 4013.2126 20506.9688 14764.4195 267.1395 -202652.3029 2871.2330 114.6313 0.0000 52282.8898 -107831.8083 300.4705 -160114.6981 -107465.1914 299.5597 -177.3192 -146.2904 767477.4986 5.9079 5.4240 PRESSURE: 198120 -89.9167 109.583 -165.251 118.186 84.8296 75.6676 -87.264 154.619 -51.8314 GPRESSURE: 198120 -71.3469 63.9516 -184.805 144.659 23.4473 31.6842 -31.8542 186.782 38.152 PRESSAVG: 198120 -58.809 -26.3078 -67.0589 1.16328 -65.7345 19.9587 30.6678 90.3694 37.9836 GPRESSAVG: 198120 -60.8256 -34.7565 -59.7574 -8.87943 -64.1762 24.1434 29.9523 76.1681 40.1868 TIMING: 198120 CPU: 625.913, 0.00310646/step Wall: 625.913, 0.00310646/step, 0.260494 hours remaining, 237.839844 MB of memory in use. ENERGY: 198120 4034.3322 20492.2220 14774.0414 241.0832 -202779.1127 2993.1037 114.3730 0.0000 52305.6221 -107824.3352 300.6011 -160129.9573 -107460.6709 299.7155 -18.9729 -3.2492 766466.9392 -28.8533 -28.2717 PRESSURE: 198160 235.3 -5.37421 65.8622 -35.8822 -40.7057 14.811 82.3788 111.13 496.015 GPRESSURE: 198160 259.529 -80.6326 117.225 -2.18197 11.3242 5.06248 140.966 35.8057 516.327 PRESSAVG: 198160 64.4432 22.0658 -83.4331 14.8968 -9.25915 -147.795 -39.9082 -39.293 -10.5599 GPRESSAVG: 198160 66.6042 22.2786 -93.2971 23.8072 -13.321 -149.904 -22.1407 -25.4216 -9.08537 TIMING: 198160 CPU: 626.037, 0.00312106/step Wall: 626.037, 0.00312106/step, 0.261684 hours remaining, 237.839844 MB of memory in use. ENERGY: 198160 3981.9040 20504.7455 14816.3740 271.6460 -202850.6569 3102.8270 118.1239 0.0000 52177.9225 -107877.1141 299.8672 -160055.0366 -107516.8722 300.4679 230.2030 262.3935 765231.7502 14.8747 14.7326 PRESSURE: 198200 45.245 82.0796 -64.7432 -1.59011 331.374 71.2915 -50.7169 147.434 -138.804 GPRESSURE: 198200 43.6193 94.3054 -79.8473 5.967 354.494 132.29 -12.5106 137.717 -76.5127 PRESSAVG: 198200 19.2623 22.0476 39.3605 -42.1863 -58.0173 75.103 49.5715 155.678 58.8148 GPRESSAVG: 198200 19.4287 30.7761 53.3245 -53.9773 -52.0304 71.0039 29.5411 156.457 51.9865 TIMING: 198200 CPU: 626.162, 0.00311141/step Wall: 626.162, 0.00311141/step, 0.26084 hours remaining, 237.839844 MB of memory in use. ENERGY: 198200 4056.5536 20455.4725 14786.7582 238.7554 -202936.5950 2989.4925 109.6476 0.0000 52315.6691 -107984.2461 300.6589 -160299.9152 -107625.5776 299.8158 79.2718 107.2003 765461.8968 6.6866 6.4616 PRESSURE: 198240 -154.661 180.895 2.80346 101.038 -120.042 -26.9066 59.8531 35.5438 384.542 GPRESSURE: 198240 -87.8344 388.731 19.9532 72.6227 -54.4088 -60.5701 -4.72662 232.096 322.093 PRESSAVG: 198240 83.7929 217.617 -93.0554 129.158 -112.986 -27.328 -45.2328 35.0163 72.7116 GPRESSAVG: 198240 83.757 218.034 -96.165 134.255 -115.019 -27.6036 -37.3908 37.5823 75.2733 TIMING: 198240 CPU: 626.285, 0.00308735/step Wall: 626.285, 0.00308735/step, 0.258789 hours remaining, 237.839844 MB of memory in use. ENERGY: 198240 3908.9995 20632.5679 14843.4098 244.8405 -202707.7352 2980.3322 107.8811 0.0000 52051.8884 -107937.8158 299.1429 -159989.7043 -107583.3141 299.7074 36.6130 59.9498 765501.1167 14.5063 14.6704 PRESSURE: 198280 -58.1665 11.7919 -281.952 -40.0503 -279.73 145.403 -186.982 152.89 -494.148 GPRESSURE: 198280 -21.6184 -1.25708 -232.741 -51.7546 -318.059 162.606 -126.24 106.185 -415.662 PRESSAVG: 198280 73.5705 42.7526 -120 -22.1228 -2.02016 119.179 -47.3354 164.276 -88.5216 GPRESSAVG: 198280 68.4851 38.7166 -127.776 -15.6072 -3.60504 118.144 -41.5817 153.244 -81.6537 TIMING: 198280 CPU: 626.409, 0.00309006/step Wall: 626.409, 0.00309006/step, 0.258981 hours remaining, 237.839844 MB of memory in use. ENERGY: 198280 4047.9458 20564.6465 14761.7712 268.1921 -202738.0981 2935.7080 111.1237 0.0000 52093.1235 -107955.5873 299.3799 -160048.7108 -107605.8986 299.5841 -277.3483 -251.7798 765304.2713 -5.6571 -5.5912 PRESSURE: 198320 -265.397 130.063 137.464 150.046 -397.988 -43.519 231.363 -123.615 -105.819 GPRESSURE: 198320 -172.142 185.678 22.1676 49.9931 -325.542 0.489656 194.035 -89.4587 -193.154 PRESSAVG: 198320 -48.6771 -40.5397 -116.341 -54.6245 -8.41324 -33.0286 -24.1639 -85.6701 -4.76409 GPRESSAVG: 198320 -42.9165 -49.3126 -113.816 -62.5204 -5.76314 -25.4385 -21.2524 -75.5924 -13.8449 TIMING: 198320 CPU: 626.532, 0.00306534/step Wall: 626.532, 0.00306534/step, 0.256875 hours remaining, 237.839844 MB of memory in use. ENERGY: 198320 4024.0302 20563.5916 14752.1133 239.3465 -202377.8601 2844.3245 109.4354 0.0000 51994.1168 -107850.9018 298.8109 -159845.0186 -107492.3583 299.6202 -256.4013 -230.2794 765977.9150 -20.6181 -20.8415 PRESSURE: 198360 -406.776 -107.716 -230.711 -73.4567 -173.683 90.1486 -124.879 -27.5895 -164.402 GPRESSURE: 198360 -373.905 -74.1373 -116.911 4.9294 -208.819 97.0458 -155.951 35.7432 -72.0782 PRESSAVG: 198360 -17.8982 -13.7924 14.8879 16.4068 -7.03073 4.47975 110.463 -84.134 -8.46529 GPRESSAVG: 198360 -20.4944 -1.1722 10.5984 16.579 -10.9389 -6.03732 101.007 -87.4123 -2.19562 TIMING: 198360 CPU: 626.655, 0.00308648/step Wall: 626.655, 0.00308647/step, 0.258612 hours remaining, 237.839844 MB of memory in use. ENERGY: 198360 4021.1497 20481.1324 14799.1312 254.4829 -202095.9984 2648.6211 112.5165 0.0000 51836.2037 -107942.7608 297.9034 -159778.9645 -107573.4158 299.2134 -248.2871 -218.2677 765014.3704 -11.1314 -11.2096 PRESSURE: 198400 62.9618 -347.138 51.485 -266.051 71.3646 98.5177 69.4347 25.9481 -345.011 GPRESSURE: 198400 66.037 -358.701 92.0569 -226.929 182.714 66.3179 66.8851 243.965 -388.987 PRESSAVG: 198400 51.4105 -106.975 -77.4823 -47.1325 -50.2026 29.0043 -7.19747 -75.452 69.8742 GPRESSAVG: 198400 50.5674 -117.619 -69.4689 -49.1522 -48.82 38.956 1.58059 -63.1214 70.0069 TIMING: 198400 CPU: 626.779, 0.0031046/step Wall: 626.779, 0.0031046/step, 0.260097 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 198400 4013.4485 20405.3798 14845.5879 237.5000 -202824.0445 2935.3273 113.8714 0.0000 52342.4643 -107930.4652 300.8129 -160272.9295 -107569.5900 299.8034 -70.2283 -46.7454 764766.4744 23.6940 23.9181 PRESSURE: 198440 91.9945 -137.764 -94.7183 -71.3428 193.559 103.761 -148.039 78.1768 -15.1747 GPRESSURE: 198440 118.92 -13.0356 -50.6901 -12.4737 277.638 -27.6448 -204.431 58.7099 -40.1261 PRESSAVG: 198440 -37.9401 0.169294 19.4781 75.6101 -29.7882 44.9988 3.68517 -11.0432 -36.3022 GPRESSAVG: 198440 -38.224 4.05907 18.996 87.3252 -23.7928 44.1246 -6.57625 -23.6015 -40.8014 TIMING: 198440 CPU: 626.902, 0.00307549/step Wall: 626.902, 0.00307549/step, 0.257623 hours remaining, 237.839844 MB of memory in use. ENERGY: 198440 4067.4674 20427.7660 14815.5872 244.4726 -202571.2915 2814.9605 109.8296 0.0000 52220.7334 -107870.4748 300.1133 -160091.2082 -107506.5789 300.0654 90.1264 118.8105 764757.6130 -34.6769 -34.2727 PRESSURE: 198480 70.7988 223.811 -172.541 260.564 -50.7067 -130.491 -214.317 -58.7117 120.642 GPRESSURE: 198480 147.026 260.409 -169.424 146.119 -3.69276 -117.437 -319.588 -20.8171 74.2276 PRESSAVG: 198480 83.5722 5.29323 -9.07093 57.8496 4.3975 88.5237 -67.7531 111.075 -0.870182 GPRESSAVG: 198480 89.2589 10.1767 -0.579478 42.3952 -5.85548 79.9564 -69.477 114.071 1.15122 TIMING: 198480 CPU: 627.028, 0.00314456/step Wall: 627.028, 0.00314456/step, 0.263375 hours remaining, 237.839844 MB of memory in use. ENERGY: 198480 3975.8519 20566.5087 14697.4928 235.6433 -202957.1827 2986.7942 115.6647 0.0000 52475.1664 -107904.0608 301.5755 -160379.2272 -107530.2550 300.5016 46.9114 72.5203 763374.9721 29.0332 28.1849 PRESSURE: 198520 -13.0579 -104.343 -152.696 -124.348 -42.4426 -181.666 -180.274 -80.5326 24.9604 GPRESSURE: 198520 70.0619 -67.3679 -212.194 -35.4322 20.9762 -208.443 -125.083 -76.5426 -44.0087 PRESSAVG: 198520 154.627 32.2283 -16.9906 43.016 5.10707 -133.714 -41.4344 -32.6618 113.637 GPRESSAVG: 198520 148.542 29.7533 -32.1798 58.0397 5.05412 -129.748 -22.3424 -33.1375 119.505 TIMING: 198520 CPU: 627.152, 0.0031091/step Wall: 627.152, 0.0031091/step, 0.26037 hours remaining, 237.839844 MB of memory in use. ENERGY: 198520 3973.8013 20448.8991 14871.4010 249.0539 -202902.7431 3053.6828 116.9355 0.0000 52253.9915 -107934.9780 300.3044 -160188.9695 -107574.3190 300.7568 -10.1800 15.6765 763954.7348 91.1236 91.0336 PRESSURE: 198560 423.72 206.92 -37.5882 171.642 -41.5956 -126.615 -86.7712 -0.3106 -371.953 GPRESSURE: 198560 439.527 187.257 -124.239 103.36 7.58527 -98.2576 -31.4134 94.9483 -355.796 PRESSAVG: 198560 178.116 -11.0591 -107.163 -50.2708 -66.6934 12.8292 -146.412 119.429 -47.1034 GPRESSAVG: 198560 175.013 -3.57771 -93.9989 -65.5277 -62.1036 10.2407 -161.785 120.235 -48.619 TIMING: 198560 CPU: 627.276, 0.00309826/step Wall: 627.276, 0.00309825/step, 0.259427 hours remaining, 237.839844 MB of memory in use. ENERGY: 198560 4052.8960 20600.5979 14790.1528 238.7561 -203056.7168 3071.2824 119.3301 0.0000 52334.1093 -107849.5922 300.7648 -160183.7015 -107491.0352 299.8245 3.3905 30.4389 764696.1389 21.4399 21.4300 PRESSURE: 198600 185.465 7.36264 200.464 -20.2802 85.9754 189.599 168.895 240.89 73.2926 GPRESSURE: 198600 190.571 31.9082 224.943 144.099 125.294 113.297 63.7318 267.552 108.387 PRESSAVG: 198600 142.226 34.7153 47.0533 1.51767 -105.123 -34.4409 0.908277 56.3256 -22.1759 GPRESSAVG: 198600 143.573 27.7319 36.3191 5.67902 -104.556 -33.0096 2.93165 56.8776 -22.8205 TIMING: 198600 CPU: 627.4, 0.00309681/step Wall: 627.4, 0.00309681/step, 0.259272 hours remaining, 237.839844 MB of memory in use. ENERGY: 198600 4026.2464 20559.2966 14820.5621 242.7853 -202987.8367 2995.1939 115.0119 0.0000 52479.1820 -107749.5586 301.5986 -160228.7406 -107379.7483 301.0886 114.9111 141.4173 764738.5335 4.9756 5.3988 PRESSURE: 198640 -110.677 14.2996 70.8362 26.9126 -684.497 173.92 63.6892 148.635 -42.0554 GPRESSURE: 198640 -202.958 -101.53 148.152 -76.5438 -593.315 240.839 124.455 181.152 26.4878 PRESSAVG: 198640 29.6748 -15.014 -11.3673 -23.7416 -87.1315 175.899 -31.1249 184.821 25.0855 GPRESSAVG: 198640 29.1027 -20.9473 -16.1568 -20.9501 -84.1497 173.306 -31.1301 177.037 23.0744 TIMING: 198640 CPU: 627.524, 0.00309475/step Wall: 627.524, 0.00309475/step, 0.259065 hours remaining, 237.839844 MB of memory in use. ENERGY: 198640 4027.0935 20658.0185 14807.6003 269.4919 -202496.4164 2625.4723 109.3000 0.0000 52212.7931 -107786.6469 300.0676 -159999.4400 -107424.3768 300.8917 -279.0766 -256.5950 766288.1802 -10.7904 -10.6575 PRESSURE: 198680 -445.304 -52.523 134.807 -29.2627 57.9866 203.779 169.351 116.101 -274.835 GPRESSURE: 198680 -299.497 -66.6264 200.84 89.5146 -2.47539 314.876 165.043 80.8827 -276.129 PRESSAVG: 198680 11.6921 -9.39514 131.576 20.0632 -50.4787 162.765 149.452 100.869 -72.9343 GPRESSAVG: 198680 15.4722 1.59026 135.179 21.8989 -51.6253 169.09 150.484 105.335 -75.3055 TIMING: 198680 CPU: 627.648, 0.003108/step Wall: 627.648, 0.003108/step, 0.260139 hours remaining, 237.839844 MB of memory in use. ENERGY: 198680 4014.6464 20531.8848 14763.2213 257.8625 -203067.4555 2957.8818 112.5068 0.0000 52643.8309 -107785.6209 302.5448 -160429.4519 -107421.6672 300.4868 -220.7174 -192.7006 765796.3937 -37.2403 -37.1529 PRESSURE: 198720 -271.024 219.212 -123.086 255.646 131.785 -86.2085 -48.5708 -175.848 222.126 GPRESSURE: 198720 -167.282 251.261 -113.762 164.971 121.79 -79.9874 -48.0683 -179.786 198.765 PRESSAVG: 198720 -23.2569 74.3303 27.9549 98.5659 4.64534 44.5306 88.2973 -51.6859 89.774 GPRESSAVG: 198720 -22.8341 68.7638 21.2518 93.4164 5.91935 41.4376 84.0875 -51.2147 87.9449 TIMING: 198720 CPU: 627.772, 0.0030937/step Wall: 627.772, 0.0030937/step, 0.258908 hours remaining, 237.839844 MB of memory in use. ENERGY: 198720 4031.0528 20617.0388 14857.2848 254.0461 -203171.2817 3240.7639 115.7673 0.0000 52224.4559 -107830.8720 300.1347 -160055.3279 -107468.9577 301.2295 27.6289 51.0910 765946.6540 23.7208 23.6767 PRESSURE: 198760 -107.399 -68.5292 173.325 -23.8679 -191.013 96.7893 248.084 35.6575 -32.0669 GPRESSURE: 198760 -3.67243 -147.943 170.422 98.7932 -183.799 87.41 204.021 -5.85472 -61.1041 PRESSAVG: 198760 -56.633 22.0935 -18.2317 58.2795 43.5349 9.10403 56.9998 -66.4621 -10.9201 GPRESSAVG: 198760 -58.2587 27.3923 -11.3512 64.0352 43.1765 2.87861 62.6201 -56.8838 -9.31216 TIMING: 198760 CPU: 627.896, 0.00309836/step Wall: 627.896, 0.00309836/step, 0.259264 hours remaining, 237.839844 MB of memory in use. ENERGY: 198760 4017.1950 20453.9693 14794.3269 264.9762 -202738.6134 2979.7901 119.8978 0.0000 52262.2472 -107846.2108 300.3519 -160108.4581 -107482.3900 300.3039 -110.1596 -82.8584 767981.6936 -8.0061 -8.1315 PRESSURE: 198800 -42.0548 75.656 80.8598 101.535 65.4441 -278.155 106.542 -281.378 -326.711 GPRESSURE: 198800 -148.962 112.617 91.5554 -4.64564 237.989 -310.461 6.51756 -224.46 -334.275 PRESSAVG: 198800 -109.318 -4.25577 33.5289 33.3026 61.371 -28.0082 80.2288 -65.9179 33.5376 GPRESSAVG: 198800 -112.046 -8.99897 31.0722 26.571 60.0341 -14.5758 76.5821 -81.4966 38.0647 TIMING: 198800 CPU: 628.019, 0.00308254/step Wall: 628.019, 0.00308254/step, 0.257906 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 198800 3989.0389 20683.7858 14750.5830 252.7660 -203265.8311 3188.8241 117.4936 0.0000 52374.3365 -107909.0033 300.9960 -160283.3398 -107547.1543 300.1843 -101.1073 -81.7492 766399.2947 -4.8032 -4.6492 PRESSURE: 198840 -401.988 -136.467 -72.0482 -131.699 -34.4758 -78.1841 -78.799 -89.7005 165.695 GPRESSURE: 198840 -261.509 -228.679 -72.2234 -15.2304 -14.0958 -153.369 15.4972 -114.046 88.1044 PRESSAVG: 198840 -97.4218 -2.84874 28.2009 12.8645 66.8713 -63.4193 34.6898 -60.1705 20.6751 GPRESSAVG: 198840 -91.067 2.15406 32.0707 12.9402 65.603 -71.4538 44.8704 -49.5848 16.9432 TIMING: 198840 CPU: 628.143, 0.00309954/step Wall: 628.143, 0.00309954/step, 0.259294 hours remaining, 237.839844 MB of memory in use. ENERGY: 198840 4112.0885 20422.5568 14835.9046 263.2533 -203127.9252 3132.9115 120.7929 0.0000 52311.7929 -107928.6247 300.6366 -160240.4176 -107567.8323 300.2285 -90.2562 -62.5000 767152.4404 -3.2918 -2.8403 PRESSURE: 198880 -71.0083 12.4681 20.6529 -7.99972 244.732 163.424 -33.8383 117.577 -130.506 GPRESSURE: 198880 -26.7525 -84.0277 23.7218 36.8271 213.254 212.224 -100.448 182.803 -56.8462 PRESSAVG: 198880 35.6825 -13.0842 14.6551 -24.7128 72.7452 33.2319 -9.26665 3.51668 -11.5938 GPRESSAVG: 198880 37.7056 -21.1867 8.14587 -28.9802 71.7769 34.122 -25.6516 12.6175 -12.857 TIMING: 198880 CPU: 628.267, 0.00309865/step Wall: 628.267, 0.00309865/step, 0.259185 hours remaining, 237.839844 MB of memory in use. ENERGY: 198880 3988.9287 20627.6716 14757.4397 244.8161 -203143.3860 3198.1816 116.5194 0.0000 52406.9954 -107802.8335 301.1837 -160209.8289 -107440.9415 300.6428 14.4061 43.2185 766812.0241 32.2780 32.2085 PRESSURE: 198920 -119.814 101.369 63.6661 74.0503 233.567 -172.805 -12.2258 -169.471 91.6124 GPRESSURE: 198920 -120.819 39.7519 39.0539 61.4621 291.649 -199.538 31.3337 -76.8324 123.639 PRESSAVG: 198920 18.9625 -47.6443 59.4561 -76.213 108.211 -14.4893 -2.23679 -45.8211 41.6589 GPRESSAVG: 198920 13.3909 -38.443 74.3894 -64.1151 110.102 -12.8844 0.440098 -55.5406 46.9832 TIMING: 198920 CPU: 628.391, 0.00310133/step Wall: 628.391, 0.00310133/step, 0.259374 hours remaining, 237.839844 MB of memory in use. ENERGY: 198920 4048.1993 20542.5906 14811.0226 242.7668 -203336.8346 3340.2274 112.5169 0.0000 52431.1516 -107808.3594 301.3225 -160239.5110 -107443.0964 300.9300 68.4550 98.1561 766304.7016 56.2774 56.8255 PRESSURE: 198960 31.3082 -241.77 259.12 -232.349 -476.269 27.386 174.862 79.9737 -602.253 GPRESSURE: 198960 68.1243 -238.847 191.229 -292.252 -454.316 -94.1074 108.007 168.374 -583.555 PRESSAVG: 198960 -8.50588 -163.03 93.4802 -172.2 -62.8192 52.6759 2.11407 76.1732 -3.63509 GPRESSAVG: 198960 -7.25625 -166.214 84.5022 -192.768 -64.3369 54.9918 -1.9433 67.2323 -3.76669 TIMING: 198960 CPU: 628.516, 0.00311787/step Wall: 628.516, 0.00311787/step, 0.260723 hours remaining, 237.839844 MB of memory in use. ENERGY: 198960 3984.2289 20636.8990 14691.1361 248.2111 -202902.8202 2960.9088 116.6910 0.0000 52429.8939 -107834.8513 301.3153 -160264.7452 -107463.3821 301.0642 -349.0713 -323.2491 767468.0439 -24.9867 -25.1200 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 -543.063 -81.5472 -65.5038 -44.8468 -51.8439 -109.381 -120.943 -2.17386 -478.671 GPRESSURE: 199000 -483.509 35.0968 19.1187 23.3294 -104.645 -48.0051 -154.909 25.2234 -418.695 PRESSAVG: 199000 -24.3075 -85.5219 0.767232 -61.0262 209.18 -124.744 -66.5183 -36.4992 -10.4189 GPRESSAVG: 199000 -24.395 -77.3492 -0.356812 -42.9229 213.028 -123.148 -53.8833 -40.9712 -12.9506 TIMING: 199000 CPU: 628.746, 0.00574237/step Wall: 628.746, 0.00574237/step, 0.480126 hours remaining, 237.839844 MB of memory in use. ENERGY: 199000 3989.1441 20603.7976 14783.7086 246.4301 -202693.6092 2897.7767 114.9360 0.0000 52181.1304 -107876.6858 299.8857 -160057.8163 -107511.4501 300.5817 -357.8591 -335.6160 767206.0765 58.1511 58.5608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 PRESSURE: 199040 -178.399 189.546 68.0844 187.705 -360.651 -42.1782 11.5527 65.7933 89.4642 GPRESSURE: 199040 -158.259 179.684 67.8917 184.433 -248.473 5.76824 -177.574 130.785 43.1102 PRESSAVG: 199040 11.6993 -20.9326 12.0901 8.27293 -92.7073 -24.1148 -42.3729 85.1199 69.145 GPRESSAVG: 199040 10.7171 -29.6244 10.6113 4.91521 -92.4048 -28.2913 -39.6626 106.794 68.3836 TIMING: 199040 CPU: 628.9, 0.00385214/step Wall: 628.9, 0.00385214/step, 0.322039 hours remaining, 237.839844 MB of memory in use. ENERGY: 199040 4024.4470 20581.3451 14707.5010 259.5366 -202551.4426 2755.0654 118.0488 0.0000 52179.8022 -107925.6965 299.8780 -160105.4988 -107569.1961 300.3959 -149.8618 -121.2073 767089.2462 -3.9543 -4.4347 PRESSURE: 199080 -207.826 121.625 253.144 98.7753 104.342 -210.24 187.025 -145.039 345.767 GPRESSURE: 199080 -144.614 7.4512 281.691 136.651 214.874 -261.512 260.622 -162.501 263.608 PRESSAVG: 199080 -43.6721 8.54239 45.2845 -10.2943 25.9547 -80.6758 -23.3145 6.74457 43.9526 GPRESSAVG: 199080 -43.9984 14.6909 48.9038 -4.16398 29.8336 -86.1405 -26.9291 -4.4901 43.1839 TIMING: 199080 CPU: 629.024, 0.00310216/step Wall: 629.024, 0.00310216/step, 0.259306 hours remaining, 237.839844 MB of memory in use. ENERGY: 199080 4042.5460 20567.3671 14729.1980 251.7335 -202896.6537 2996.9029 125.0288 0.0000 52096.2756 -108087.6018 299.3980 -160183.8774 -107720.3758 299.6508 80.7608 111.2893 765555.7603 8.7451 9.6730 PRESSURE: 199120 9.1908 -52.7723 128.557 -91.3953 -9.74348 111.65 83.583 93.4701 -374.49 GPRESSURE: 199120 -7.29111 -18.4111 120.75 -0.152964 12.341 127.463 -22.619 82.0648 -311.662 PRESSAVG: 199120 -98.8389 -76.7891 25.7245 -103.16 129.649 102.944 -32.0948 124.486 -77.7399 GPRESSAVG: 199120 -96.1 -76.4256 30.779 -124.783 120.823 113.184 -33.1397 122.674 -74.0785 TIMING: 199120 CPU: 629.147, 0.00307762/step Wall: 629.147, 0.00307762/step, 0.257221 hours remaining, 237.839844 MB of memory in use. ENERGY: 199120 4057.5189 20523.8641 14774.5650 244.0789 -203035.1393 2984.8338 121.5366 0.0000 52257.1250 -108071.6170 300.3224 -160328.7420 -107704.1632 299.8926 -125.0142 -102.2042 764724.6706 -15.6434 -16.4518 PRESSURE: 199160 -26.3167 36.0898 174.25 -29.2313 99.8365 113.94 185.555 -24.4928 -32.3539 GPRESSURE: 199160 -37.67 153.728 144.68 90.0156 172.297 166.17 109.854 78.7946 -12.5658 PRESSAVG: 199160 -16.5024 133.336 -8.79482 80.7233 -54.5164 155.901 -22.672 67.8243 23.0337 GPRESSAVG: 199160 -23.4181 128.062 -16.2391 104.918 -46.4297 141.162 -22.0984 75.8474 24.755 TIMING: 199160 CPU: 629.271, 0.00309083/step Wall: 629.271, 0.00309083/step, 0.25829 hours remaining, 237.839844 MB of memory in use. ENERGY: 199160 4001.2372 20478.1522 14812.9858 243.3479 -203163.8329 3038.7902 112.6662 0.0000 52439.4375 -108037.2159 301.3702 -160476.6534 -107679.6813 300.2697 13.7220 40.6870 764829.8433 -15.9950 -15.0309 PRESSURE: 199200 226.528 -70.531 -46.203 -128.94 -189.69 -67.7769 -8.577 -181.216 -82.6336 GPRESSURE: 199200 299.207 -43.2785 -73.791 -144.6 -139.424 -5.95779 -28.0743 -109.73 -159.514 PRESSAVG: 199200 62.2685 39.5619 -30.2656 -31.1877 -16.8315 126.466 -6.80001 -18.7313 84.0054 GPRESSAVG: 199200 70.6529 38.4977 -27.8987 -35.3186 -21.7459 130.316 2.4717 -21.0371 80.047 TIMING: 199200 CPU: 629.394, 0.0030959/step Wall: 629.394, 0.0030959/step, 0.258679 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 199200 3990.2689 20600.2040 14826.8921 233.6745 -203140.9185 3189.2919 113.8855 0.0000 52256.1670 -107930.5345 300.3169 -160186.7016 -107567.4532 300.0341 -15.2653 0.0900 764400.8850 43.1475 42.9847 PRESSURE: 199240 -261.785 -47.4557 -222.106 -96.6194 -5.37179 -17.5382 -196.113 5.04955 -254.326 GPRESSURE: 199240 -303.731 -69.0859 -100.231 -7.5754 78.5144 -19.0908 -181.689 -111.232 -195.395 PRESSAVG: 199240 -25.4684 41.2932 -139.738 -11.5075 28.7614 6.11869 -101.655 -36.8961 8.48032 GPRESSAVG: 199240 -24.6104 39.4152 -139.68 -18.3325 29.1689 6.38561 -114.675 -32.0679 9.21327 TIMING: 199240 CPU: 629.518, 0.00309515/step Wall: 629.518, 0.00309515/step, 0.258582 hours remaining, 237.839844 MB of memory in use. ENERGY: 199240 4010.0737 20630.7051 14757.9093 238.4502 -202775.2838 2840.1535 113.1709 0.0000 52221.0731 -107963.7480 300.1152 -160184.8211 -107603.9439 300.2957 -173.8277 -140.2037 766102.2763 3.9244 4.5906 PRESSURE: 199280 -53.754 97.047 196.936 66.0831 587.484 -192.619 193.02 -107.72 196.784 GPRESSURE: 199280 41.6135 64.8759 183.535 114.957 570.005 -260.95 -36.7434 27.4209 186.102 PRESSAVG: 199280 4.5185 62.8955 -46.666 21.2375 -7.22151 -83.668 -34.5235 -15.4276 66.915 GPRESSAVG: 199280 2.05509 66.1397 -40.129 15.9064 -1.98587 -81.3189 -21.9457 -21.9075 63.083 TIMING: 199280 CPU: 629.642, 0.00309487/step Wall: 629.642, 0.00309487/step, 0.258525 hours remaining, 237.839844 MB of memory in use. ENERGY: 199280 3992.1970 20536.2177 14790.6841 249.5664 -203036.7640 3073.4664 112.7953 0.0000 52303.5477 -107978.2895 300.5892 -160281.8372 -107622.5582 299.8269 243.5047 265.9066 764604.5513 21.4040 21.0507 PRESSURE: 199320 256.81 -255.423 -141.487 -276.605 -134.827 -211.607 -136.855 -204.817 -352.855 GPRESSURE: 199320 285.589 -216.422 -221.502 -294.844 -132.762 -211.242 24.5377 -157.744 -300.027 PRESSAVG: 199320 -11.9527 -78.9278 18.8916 -102.645 131.035 -160.19 12.5244 -116.462 -84.6699 GPRESSAVG: 199320 -7.45197 -76.9014 7.09613 -99.0994 125.394 -155.302 4.00774 -122.941 -82.0716 TIMING: 199320 CPU: 629.767, 0.00311742/step Wall: 629.767, 0.00311742/step, 0.260374 hours remaining, 237.839844 MB of memory in use. ENERGY: 199320 3995.5087 20621.6687 14858.0643 241.0334 -202684.5392 2658.3974 119.0749 0.0000 52202.1517 -107988.6401 300.0065 -160190.7918 -107627.9451 300.2844 -76.9571 -49.0670 766170.6640 11.4707 11.9568 PRESSURE: 199360 96.0657 119.565 285.244 120.064 -6.45716 -23.9509 264.547 -94.1197 238.589 GPRESSURE: 199360 193.986 92.2772 280.922 78.8039 -66.2486 4.75692 118.355 -241.606 266.995 PRESSAVG: 199360 38.4276 -17.2341 1.4029 -23.6267 -113.27 -71.9543 2.19962 -102.691 -29.7164 GPRESSAVG: 199360 30.5878 -29.1554 6.56832 -14.1585 -111.041 -77.108 7.70964 -99.316 -24.8141 TIMING: 199360 CPU: 629.891, 0.00311501/step Wall: 629.891, 0.00311501/step, 0.260138 hours remaining, 237.839844 MB of memory in use. ENERGY: 199360 3958.2670 20748.0340 14750.4462 242.8792 -203161.8525 3157.2272 126.1384 0.0000 52317.6070 -107861.2534 300.6700 -160178.8604 -107486.5318 299.9657 109.3991 131.5776 764833.1453 -34.8528 -35.0893 PRESSURE: 199400 -164.398 -66.1316 -327.092 -55.979 -153.827 -260.726 -320.301 -344.972 343.823 GPRESSURE: 199400 -169.58 -71.188 -300.478 104.283 -59.4078 -325.703 -344.859 -334.522 343.313 PRESSAVG: 199400 12.8459 -8.77201 38.773 -4.52933 -57.601 -107.699 27.3724 -187.744 5.14976 GPRESSAVG: 199400 17.4744 -7.53595 36.984 -9.74355 -59.164 -110.51 19.1228 -180.645 0.0470675 TIMING: 199400 CPU: 630.015, 0.00308871/step Wall: 630.015, 0.00308871/step, 0.257908 hours remaining, 237.839844 MB of memory in use. ENERGY: 199400 4019.2184 20689.8608 14790.1089 245.7268 -202779.9065 2989.9578 123.4142 0.0000 52130.9179 -107790.7016 299.5971 -159921.6195 -107432.7543 300.8371 8.5325 38.1081 765007.2371 -13.2018 -13.8809 PRESSURE: 199440 2.31963 -9.06687 59.3232 9.8446 -261.42 101.249 48.5493 56.0657 369.197 GPRESSURE: 199440 39.5347 18.0505 8.27114 81.3526 -185.079 158.266 23.2336 -74.1007 308.33 PRESSAVG: 199440 63.5553 -34.0287 -30.0868 -19.1528 31.7372 -77.0338 -33.3446 -143.522 47.7278 GPRESSAVG: 199440 55.9069 -27.1641 -27.153 -15.9246 38.8803 -72.9177 -33.0913 -155.53 46.3811 TIMING: 199440 CPU: 630.139, 0.00311416/step Wall: 630.139, 0.00311416/step, 0.259997 hours remaining, 237.839844 MB of memory in use. ENERGY: 199440 4052.0526 20729.3964 14750.3334 227.7707 -202994.4381 3051.4927 117.8396 0.0000 52244.8750 -107820.6779 300.2520 -160065.5528 -107455.8173 300.7448 36.6988 54.2618 764683.5868 47.6734 47.0561 PRESSURE: 199480 -165.237 71.6441 107.365 123.222 -394.31 80.2125 60.9941 54.5024 -199.875 GPRESSURE: 199480 -141.589 -62.119 106.669 265.051 -377.278 63.8781 52.7746 100.541 -163.78 PRESSAVG: 199480 87.6252 14.508 35.5075 50.3598 -101.792 2.53191 9.15315 -17.4046 15.1957 GPRESSAVG: 199480 90.7112 19.211 41.3029 43.164 -107.618 3.71658 5.49504 -0.0513742 18.8962 TIMING: 199480 CPU: 630.263, 0.0030851/step Wall: 630.263, 0.00308509/step, 0.257536 hours remaining, 237.839844 MB of memory in use. ENERGY: 199480 4041.5622 20498.3410 14829.8690 249.5420 -202679.2971 2981.7124 121.8550 0.0000 52118.7260 -107837.6895 299.5270 -159956.4155 -107473.2589 300.3905 -253.1408 -227.5491 765951.8314 0.3428 0.6631 PRESSURE: 199520 -254.805 -66.6026 218.499 -39.0037 -94.9647 161.124 127.682 157.665 -209.619 GPRESSURE: 199520 -157.426 -83.1076 274.806 20.0732 -132.968 128.301 131.418 127.941 -210.232 PRESSAVG: 199520 129.083 -84.4705 113.491 -39.46 -80.656 54.5929 32.0304 32.5326 -70.0252 GPRESSAVG: 199520 132.186 -90.2115 114.378 -29.3021 -86.8866 62.8288 51.042 12.8674 -66.8517 TIMING: 199520 CPU: 630.386, 0.0030861/step Wall: 630.386, 0.00308611/step, 0.257587 hours remaining, 237.839844 MB of memory in use. ENERGY: 199520 4027.7254 20569.8503 14814.9990 245.2694 -202609.4156 2812.7819 116.1086 0.0000 52181.2904 -107841.3906 299.8866 -160022.6810 -107483.6552 300.2094 -186.4630 -166.8750 766319.9338 -7.1995 -7.1842 PRESSURE: 199560 154.155 -18.1454 -33.5043 -33.0875 158.503 -117.817 -74.193 -132.998 19.8624 GPRESSURE: 199560 242.825 71.1871 -34.561 -114.557 106.938 -111.152 -24.8393 -136.903 67.3234 PRESSAVG: 199560 83.281 78.2799 148.706 83.5354 -85.4806 -106.557 93.4607 -116.816 -43.8136 GPRESSAVG: 199560 79.7363 79.4242 137.779 81.0868 -80.1251 -114.297 86.3782 -105.631 -44.8746 TIMING: 199560 CPU: 630.511, 0.00310815/step Wall: 630.511, 0.00310815/step, 0.259392 hours remaining, 237.839844 MB of memory in use. ENERGY: 199560 3991.2925 20549.0824 14737.7372 243.9474 -202963.6498 3141.2500 106.9296 0.0000 52302.2296 -107891.1811 300.5816 -160193.4107 -107527.5191 300.3194 110.8404 139.0286 764914.7670 -15.3377 -15.0878 PRESSURE: 199600 477.366 -184.731 196.95 -218.812 307.23 -54.5557 174.319 -71.1837 -136.761 GPRESSURE: 199600 515.337 -23.4938 206.003 -249.274 287.075 29.3048 64.9385 -64.157 -73.8498 PRESSAVG: 199600 48.7665 -14.7861 -22.7527 -46.3993 -77.853 -6.75005 -54.1348 -25.451 -12.8764 GPRESSAVG: 199600 50.717 -12.8534 -19.2412 -55.541 -81.2896 -10.6007 -66.1295 -19.8313 -12.2178 TIMING: 199600 CPU: 630.635, 0.00310266/step Wall: 630.635, 0.00310266/step, 0.2589 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 199600 4055.7389 20614.1200 14802.9678 249.4604 -203193.8237 3235.0424 116.9129 0.0000 52154.0012 -107965.5803 299.7298 -160119.5815 -107599.3015 300.2367 215.9451 242.8543 763792.4859 -13.9876 -14.2635 PRESSURE: 199640 -219.871 59.5923 -31.3951 42.2281 -140.346 -149.508 -61.3623 -192.966 -267.121 GPRESSURE: 199640 -121.612 47.4537 -19.3979 -32.383 -134.57 -92.3749 -38.4717 -179.285 -284.017 PRESSAVG: 199640 -59.1728 9.61561 39.3883 -23.3291 55.861 -114.624 13.6872 -138.311 32.4125 GPRESSAVG: 199640 -62.0522 4.85419 36.5412 -19.8655 60.4966 -111.014 29.9564 -152.425 29.6201 TIMING: 199640 CPU: 630.758, 0.00309468/step Wall: 630.758, 0.00309468/step, 0.2582 hours remaining, 237.839844 MB of memory in use. ENERGY: 199640 3995.6558 20512.2373 14826.9651 239.8300 -202538.9740 2800.9330 120.4837 0.0000 52112.3885 -107930.4807 299.4906 -160042.8692 -107566.0302 300.0836 -209.1122 -180.0661 765681.7080 9.7002 9.3548 PRESSURE: 199680 42.3374 -6.72973 -222.671 -13.4523 -210.488 145.651 -207.306 98.5497 340.63 GPRESSURE: 199680 59.5828 33.3345 -256.934 -28.0328 -140.208 94.6174 -158.826 -26.1518 318.365 PRESSAVG: 199680 -86.1932 7.44503 6.86907 2.51811 -3.67793 -22.7965 -5.01015 -68.573 -34.2624 GPRESSAVG: 199680 -83.8782 4.02318 13.5841 9.57954 -12.7321 -23.0865 -15.7982 -68.1445 -27.4797 TIMING: 199680 CPU: 630.882, 0.0030847/step Wall: 630.882, 0.0030847/step, 0.257332 hours remaining, 237.839844 MB of memory in use. ENERGY: 199680 3966.6224 20636.2493 14873.4724 238.2638 -202777.3390 3181.9098 113.0373 0.0000 51981.2615 -107786.5225 298.7370 -159767.7840 -107423.4260 299.0902 57.4934 79.2468 765661.6527 -41.3778 -41.3633 PRESSURE: 199720 -369.052 -127.832 -92.8225 -145.917 -251.874 9.69228 -43.507 -75.9811 77.2505 GPRESSURE: 199720 -268.395 -160.085 -15.3761 -202.105 -234.926 -5.66893 -90.3602 -113.042 29.9321 PRESSAVG: 199720 78.8297 -177.225 -43.6758 -200.792 81.2898 50.9475 -2.39238 -24.1955 19.1609 GPRESSAVG: 199720 78.0596 -167.938 -45.8399 -206.411 92.5669 58.6249 -2.8905 -22.9163 7.76611 TIMING: 199720 CPU: 631.005, 0.0030823/step Wall: 631.005, 0.0030823/step, 0.257098 hours remaining, 237.839844 MB of memory in use. ENERGY: 199720 3913.1029 20703.5041 14741.1969 235.4401 -202478.1135 2647.2824 123.9498 0.0000 52339.1508 -107774.4866 300.7938 -160113.6374 -107409.9076 299.8086 -181.2253 -157.7962 767019.2150 59.7601 59.4642 PRESSURE: 199760 107.589 -143.515 289.123 -153.717 -143.684 -61.6169 292.072 -72.645 -18.818 GPRESSURE: 199760 172.499 -4.65868 301.123 -93.548 -115.736 -5.72471 214.659 15.479 -23.5327 PRESSAVG: 199760 -17.0657 10.8352 58.7868 6.7835 74.5792 51.9863 87.5124 8.0931 5.51272 GPRESSAVG: 199760 -14.137 15.2742 57.342 5.42082 64.1822 48.7296 82.577 10.3823 13.3146 TIMING: 199760 CPU: 631.128, 0.00308037/step Wall: 631.128, 0.00308037/step, 0.256902 hours remaining, 237.839844 MB of memory in use. ENERGY: 199760 3949.3287 20607.9988 14845.5552 272.2238 -202678.5152 2761.1204 113.3858 0.0000 52235.2698 -107893.6328 300.1968 -160128.9025 -107533.5053 300.1763 -18.3044 11.0768 765991.0665 21.0087 21.1199 PRESSURE: 199800 309.219 -2.87351 64.4641 -11.4433 240.953 -164.404 57.6748 -217.415 -109.449 GPRESSURE: 199800 300.637 -80.457 131.582 -17.5518 254.475 -144.767 56.0558 -117.052 -28.7762 PRESSAVG: 199800 -71.2549 -24.6229 24.8907 -39.8979 3.20838 -62.3274 28.2416 -98.0596 -62.1863 GPRESSAVG: 199800 -76.0752 -32.0131 28.941 -35.8481 10.3404 -63.1602 35.3092 -100.749 -65.209 TIMING: 199800 CPU: 631.253, 0.00310601/step Wall: 631.253, 0.00310601/step, 0.259006 hours remaining, 237.839844 MB of memory in use. ENERGY: 199800 3936.0565 20584.0454 14803.0584 256.1578 -202890.4553 3034.5992 105.4933 0.0000 52262.2917 -107908.7530 300.3521 -160171.0447 -107549.9735 300.0319 146.9076 175.4452 766069.8955 -43.4110 -43.6479 PRESSURE: 199840 -123.213 58.6096 64.8972 40.8971 84.1078 307.192 27.4809 270.593 -118.163 GPRESSURE: 199840 -127.774 116.729 9.51591 100.974 90.494 304.783 41.0796 233.541 -51.9852 PRESSAVG: 199840 0.476817 7.08015 117.945 -7.97986 54.6689 105.446 87.535 52.6596 60.0535 GPRESSAVG: 199840 1.7422 -1.28389 114.647 -3.95844 51.4347 101.433 86.5628 51.3722 60.8852 TIMING: 199840 CPU: 631.376, 0.00307698/step Wall: 631.376, 0.00307698/step, 0.256551 hours remaining, 237.839844 MB of memory in use. ENERGY: 199840 3990.9304 20552.9321 14838.2907 258.6726 -203130.7116 3132.5492 112.0505 0.0000 52297.5738 -107947.7123 300.5549 -160245.2861 -107576.5965 300.5353 -52.4226 -29.7552 766042.9421 38.3997 38.0207 PRESSURE: 199880 -196.53 43.4558 -127.491 49.8562 143.074 -80.9627 -182.96 -96.4239 13.4892 GPRESSURE: 199880 -145.208 -63.8881 -137.223 82.1326 184.763 -83.3842 -194.671 -35.4267 1.76504 PRESSAVG: 199880 -25.5496 36.3278 -14.7517 31.6252 75.9169 -15.6368 -56.9905 -38.6455 -30.5057 GPRESSAVG: 199880 -20.0739 40.7498 -11.3116 30.642 77.8762 -15.5468 -49.1636 -26.0338 -37.0379 TIMING: 199880 CPU: 631.499, 0.00309178/step Wall: 631.499, 0.00309177/step, 0.257751 hours remaining, 237.839844 MB of memory in use. ENERGY: 199880 3996.6334 20633.9041 14804.9897 249.7533 -202772.5915 2903.1425 113.6614 0.0000 52085.2742 -107985.2328 299.3348 -160070.5070 -107630.1848 299.8615 -13.3226 13.7732 766012.5790 6.6205 6.9215 PRESSURE: 199920 -70.5759 44.8393 330.446 91.9995 -234.492 -40.3322 207.45 -7.51217 509.513 GPRESSURE: 199920 -87.1482 136.305 401.346 133.927 -183.17 -57.3144 89.8959 -71.9951 543.589 PRESSAVG: 199920 50.3703 -4.43717 -35.1585 25.0149 23.8408 -89.7272 -129.963 -72.0354 -7.46705 GPRESSAVG: 199920 45.5288 -1.58081 -38.8821 16.7942 24.9524 -84.343 -137.902 -82.9827 -3.93882 TIMING: 199920 CPU: 631.622, 0.00307856/step Wall: 631.622, 0.00307857/step, 0.256616 hours remaining, 237.839844 MB of memory in use. ENERGY: 199920 3972.3152 20495.6540 14809.7425 259.9946 -202918.7563 3178.2607 114.0331 0.0000 52175.7091 -107913.0470 299.8545 -160088.7561 -107558.4092 299.7855 68.1483 91.0902 766066.7415 22.2480 22.1808 PRESSURE: 199960 -22.9877 -60.3815 -120.43 -10.1753 -9.46382 -225.057 -235.254 -139.185 -73.6094 GPRESSURE: 199960 -29.2489 -164.342 -89.9695 -62.7725 27.1088 -174.336 -62.0498 -84.8759 -25.6349 PRESSAVG: 199960 -21.9847 -11.9591 128.789 35.5541 -12.7096 -75.2444 4.19543 -6.26823 20.7627 GPRESSAVG: 199960 -25.8875 -6.67314 136.151 31.8959 -14.4999 -75.4478 4.23211 -3.02316 25.0571 TIMING: 199960 CPU: 631.746, 0.00309285/step Wall: 631.746, 0.00309285/step, 0.257772 hours remaining, 237.839844 MB of memory in use. ENERGY: 199960 4045.3953 20583.7462 14766.5317 266.7674 -202726.9308 2960.1058 119.3911 0.0000 52029.4408 -107955.5525 299.0139 -159984.9933 -107595.4109 299.6784 -35.3537 -9.2583 766296.9134 -4.6439 -5.1101 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: 200000 -437.616 -278.546 -235.048 -230.156 -159.321 -42.027 -283.183 45.5101 -66.5425 GPRESSURE: 200000 -399.238 -84.3436 -146.572 -155.964 -152.833 -77.9472 -403.587 44.8344 -45.6871 PRESSAVG: 200000 -19.9171 -87.4228 -26.5893 -30.422 20.1381 -63.8469 -111.367 18.8601 27.2977 GPRESSAVG: 200000 -12.3993 -93.9959 -25.8307 -25.4938 18.7682 -63.4978 -122.277 16.6781 22.9206 TIMING: 200000 CPU: 631.965, 0.00545763/step Wall: 631.965, 0.00545763/step, 0.454803 hours remaining, 237.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 3991.9538 20501.0708 14753.2485 247.1470 -202740.1305 3086.6965 116.9711 0.0000 52017.1041 -108025.9388 298.9430 -160043.0428 -107662.1998 299.5787 -221.1597 -199.2527 766587.1182 9.1729 9.7632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 PRESSURE: 200040 91.9152 -169.024 246.067 -149.707 95.675 -224.24 238.201 -205.105 -8.63764 GPRESSURE: 200040 130.875 -111.217 225.096 -201.626 125.933 -224.152 105.966 -109.394 3.05931 PRESSAVG: 200040 -25.3697 34.055 66.3059 69.3663 55.6962 -120.884 42.4256 -57.9387 -74.7106 GPRESSAVG: 200040 -19.9559 37.8926 59.9422 71.3459 47.4965 -123.425 57.1827 -51.5122 -73.0378 TIMING: 200040 CPU: 632.102, 0.00344909/step Wall: 632.102, 0.00344909/step, 0.287386 hours remaining, 237.839844 MB of memory in use. ENERGY: 200040 4034.7124 20447.6224 14778.9004 259.1673 -202806.3322 2971.8438 119.4113 0.0000 52112.3818 -108082.2927 299.4906 -160194.6745 -107718.6477 299.3556 59.6509 86.6226 766155.9971 -14.7947 -15.1658 PRESSURE: 200080 261.238 -45.6445 -106.793 -82.2518 346.07 -291.426 -69.3995 -396.908 -68.7454 GPRESSURE: 200080 239.586 42.9602 -67.2627 -104.36 384.133 -284.206 105.183 -361.253 -0.48428 PRESSAVG: 200080 -21.8943 -120.641 61.153 -137.713 -53.3424 -23.5563 74.1737 -81.0316 36.2865 GPRESSAVG: 200080 -28.7558 -126.536 62.547 -138.864 -43.4315 -19.6992 72.2897 -88.5603 33.3437 TIMING: 200080 CPU: 632.227, 0.00311607/step Wall: 632.227, 0.00311607/step, 0.259603 hours remaining, 237.839844 MB of memory in use. ENERGY: 200080 3979.3783 20541.8127 14803.1941 246.4396 -202989.9468 3076.9620 123.3646 0.0000 51994.5832 -108224.2122 298.8136 -160218.7955 -107869.0974 299.4862 179.5211 207.7451 764377.6894 -12.9834 -12.9478 PRESSURE: 200120 134.305 191.657 -183.98 151.997 126.184 -55.9578 -129.126 -193.548 -80.2518 GPRESSURE: 200120 121.23 237.189 -258.796 140.204 158.467 -138.314 -142.733 -235.976 -22.4071 PRESSAVG: 200120 46.8893 50.0829 -45.1311 16.4686 14.3321 -67.2355 4.89436 -185.059 -78.3444 GPRESSAVG: 200120 49.4775 56.6195 -42.2793 14.3794 12.2228 -72.8707 7.38339 -185.589 -78.3725 TIMING: 200120 CPU: 632.351, 0.00308489/step Wall: 632.351, 0.00308489/step, 0.256972 hours remaining, 237.839844 MB of memory in use. ENERGY: 200120 3989.0994 20392.1247 14783.2205 251.9967 -202809.7548 2975.2412 109.6206 0.0000 52023.4370 -108285.0147 298.9794 -160308.4517 -107926.0986 298.9039 60.0789 85.7632 766113.8383 -5.7077 -5.5574 PRESSURE: 200160 -320.178 48.1351 10.0521 -27.6564 -187.682 115.7 25.7703 -47.92 99.3711 GPRESSURE: 200160 -273.282 98.9367 38.9743 78.9278 -146.689 178.431 -89.0807 -200.288 97.6247 PRESSAVG: 200160 63.6954 200.742 -94.6084 139.468 -83.9677 87.2737 -45.4095 -61.6239 -65.1684 GPRESSAVG: 200160 61.6402 194.597 -101.304 133.325 -81.3282 86.7136 -50.2746 -60.7625 -64.86 TIMING: 200160 CPU: 632.474, 0.00307887/step Wall: 632.474, 0.00307887/step, 0.256436 hours remaining, 237.839844 MB of memory in use. ENERGY: 200160 3892.3764 20554.0982 14851.4156 245.7537 -203136.0280 3081.3169 112.1799 0.0000 52054.2956 -108344.5917 299.1568 -160398.8873 -107987.6535 298.8022 -136.1628 -107.4487 765818.0182 -28.4802 -28.1827 PRESSURE: 200200 -366.309 102.458 33.9112 37.1175 -190.464 -105.711 -31.5474 -198.936 -428.878 GPRESSURE: 200200 -372.741 146.02 6.0332 65.088 -141.079 -54.1637 5.02828 -158.49 -405.085 PRESSAVG: 200200 -64.7414 104.297 155.518 34.141 68.5421 33.057 116.857 -104.696 24.2812 GPRESSAVG: 200200 -67.0896 107.96 158.334 46.9766 66.8503 33.5972 115.559 -96.467 28.218 TIMING: 200200 CPU: 632.598, 0.00311134/step Wall: 632.598, 0.00311135/step, 0.259106 hours remaining, 237.839844 MB of memory in use. ENERGY: 200200 3950.8326 20536.7322 14783.0916 266.1511 -202596.4033 2774.8469 122.6925 0.0000 51896.5848 -108265.4716 298.2504 -160162.0563 -107914.2408 298.3140 -328.5502 -306.3013 766954.5342 9.3606 9.3263 PRESSURE: 200240 35.4891 -150.804 115.356 -191.523 143.822 30.631 97.9904 34.0394 -342.652 GPRESSURE: 200240 177.861 -191.493 163.673 -185.28 180.763 63.2721 90.3426 120.912 -438.981 PRESSAVG: 200240 -140.083 73.3924 180.947 23.0692 132.418 33.6357 140.904 -20.4738 25.5868 GPRESSAVG: 200240 -137.477 56.7645 179.552 15.7122 136.032 33.3667 152.073 -22.0234 19.3289 TIMING: 200240 CPU: 632.721, 0.00307198/step Wall: 632.721, 0.00307198/step, 0.255793 hours remaining, 237.839844 MB of memory in use. ENERGY: 200240 3966.8261 20468.5902 14693.7644 230.7095 -203192.5245 3349.4795 132.8859 0.0000 52036.3101 -108313.9589 299.0534 -160350.2690 -107962.3857 298.3366 -54.4470 -26.7855 766282.0946 5.9737 5.9615 PRESSURE: 200280 -167.742 -115.801 -243.858 -117.028 -187.979 -37.0588 -268.56 -6.28674 18.9592 GPRESSURE: 200280 -182.994 -83.9065 -217.984 -87.5177 -130.916 -24.1724 -263.704 -23.1895 61.9687 PRESSAVG: 200280 -1.5992 58.0232 -54.2003 29.4211 -15.8943 26.0675 -71.9161 43.245 40.1566 GPRESSAVG: 200280 3.14083 69.9112 -54.3682 31.0703 -18.2121 32.3466 -77.6137 36.9755 39.5916 TIMING: 200280 CPU: 632.845, 0.00309319/step Wall: 632.845, 0.00309319/step, 0.257525 hours remaining, 237.839844 MB of memory in use. ENERGY: 200280 4010.8572 20455.7234 14754.0516 245.8229 -202994.8517 3024.1744 124.7478 0.0000 52004.4011 -108375.0734 298.8700 -160379.4744 -108016.6557 298.7351 -112.2541 -83.9804 766776.5800 7.5544 8.1735 LDB: ============= START OF LOAD BALANCING ============== 646.04 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 646.04 LDB: =============== DONE WITH MIGRATION ================ 646.042 PRESSURE: 200320 93.887 78.1344 90.7835 83.5177 0.114815 -54.8212 166.07 -21.2147 -161.202 GPRESSURE: 200320 86.4269 68.3042 64.066 93.6218 7.38064 -52.3964 43.4415 -46.0084 -97.4705 PRESSAVG: 200320 -92.9587 52.6811 -15.0707 55.3792 -45.8297 -52.1821 9.87592 -17.2913 -51.6888 GPRESSAVG: 200320 -104.082 62.6323 -14.5922 50.1348 -46.3793 -54.2672 3.55477 -18.066 -40.8518 TIMING: 200320 CPU: 632.971, 0.00314484/step Wall: 632.971, 0.00314484/step, 0.26179 hours remaining, 237.289062 MB of memory in use. ENERGY: 200320 3901.6066 20511.6921 14786.7194 254.6926 -202888.2671 2928.4455 120.0139 0.0000 52012.8754 -108372.2219 298.9187 -160385.0972 -108008.6282 298.3805 -22.4000 -1.2210 767544.4341 -63.4924 -63.7712 PRESSURE: 200360 154.8 -229.017 -158.945 -220.371 -237.763 43.7101 -30.3844 90.8882 25.5432 GPRESSURE: 200360 185.998 -127.131 -161.778 -171.041 -149.591 111.285 -99.9013 23.475 -10.8197 PRESSAVG: 200360 -39.6279 -69.6371 -47.8637 -55.6318 30.2345 -30.816 56.9724 13.0075 77.8777 GPRESSAVG: 200360 -28.3483 -74.8164 -49.5835 -47.8629 27.9748 -28.1579 64.1532 11.245 68.474 TIMING: 200360 CPU: 633.094, 0.0030849/step Wall: 633.094, 0.0030849/step, 0.256767 hours remaining, 237.289062 MB of memory in use. ENERGY: 200360 4029.1804 20300.2917 14881.3973 235.7086 -203077.3587 3276.0503 116.6574 0.0000 51784.4273 -108453.6456 297.6058 -160238.0729 -108090.9361 297.9163 -19.1399 8.5292 766871.6418 22.8281 22.7002 LDB: ============= START OF LOAD BALANCING ============== 646.351 LDB: Largest compute 7020 load 0.032160 is 16.4% of average load 0.195753 LDB: Average compute 0.004395 is 2.2% of average load 0.195753 LDB: TIME 646.354 LOAD: AVG 0.195753 MAX 0.217932 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.289 MB LDB: TIME 646.354 LOAD: AVG 0.195753 MAX 0.217932 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.363 MB LDB: TIME 646.354 LOAD: AVG 0.195753 MAX 0.217932 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.363 MB LDB: ============== END OF LOAD BALANCING =============== 646.357 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 646.361 PRESSURE: 200400 96.8978 58.7746 117.036 49.5246 63.9958 58.3865 185.075 136.311 -176.074 GPRESSURE: 200400 188.858 -76.1653 17.6413 -50.144 85.4212 64.3102 139.481 119.8 -221.008 PRESSAVG: 200400 -27.3253 -10.5443 -95.2262 -10.7664 28.9189 55.3813 -2.57118 116.429 -25.6538 GPRESSAVG: 200400 -28.9069 -13.3078 -91.1975 -16.7029 29.238 49.6263 -8.30321 116.286 -26.0128 TIMING: 200400 CPU: 633.229, 0.00336858/step Wall: 633.229, 0.00336858/step, 0.280341 hours remaining, 238.250000 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: 200400 3997.7165 20440.7165 14844.6083 257.9743 -203278.3903 3237.4431 119.2586 0.0000 51969.1406 -108411.5324 298.6674 -160380.6730 -108053.7968 299.0353 -5.0602 17.7570 766298.3732 -8.0201 -8.5606 PRESSURE: 200440 -245.992 64.6389 59.025 84.877 -454.094 72.4868 47.9913 177.147 -46.249 GPRESSURE: 200440 -248.761 100.191 72.3054 106.553 -368.141 -13.4385 59.1048 209.137 -47.9564 PRESSAVG: 200440 83.9887 9.86745 -16.749 3.50967 -8.13079 -123.954 8.8489 -30.8836 -18.4108 GPRESSAVG: 200440 83.1959 9.9801 -18.4029 7.00998 -8.71949 -121.008 13.4959 -22.4988 -17.5384 TIMING: 200440 CPU: 633.352, 0.00307558/step Wall: 633.352, 0.00307558/step, 0.255923 hours remaining, 238.453125 MB of memory in use. ENERGY: 200440 4006.5213 20450.8891 14785.1294 248.9428 -203107.3382 3118.8045 120.7358 0.0000 51995.8451 -108380.4701 298.8208 -160376.3152 -108025.1239 298.7366 -248.7783 -221.6192 765542.0674 19.1490 18.9793 PRESSURE: 200480 -268.784 126.149 42.3679 162.977 -58.68 -61.5008 50.4949 19.6098 82.5559 GPRESSURE: 200480 -202.653 66.7521 37.5082 166.769 -70.994 -78.9981 -5.19769 37.4691 93.485 PRESSAVG: 200480 -1.9575 -72.4151 -44.699 -33.8094 130.189 -37.7616 -56.3852 59.6376 56.3519 GPRESSAVG: 200480 -8.47098 -61.1141 -47.7203 -39.3017 131.467 -34.1507 -58.3407 48.9213 63.1767 TIMING: 200480 CPU: 633.476, 0.00309562/step Wall: 633.476, 0.00309562/step, 0.257556 hours remaining, 238.453125 MB of memory in use. ENERGY: 200480 3982.8216 20602.6598 14761.3657 261.3835 -203030.8184 2787.5375 108.5682 0.0000 52112.4444 -108414.0376 299.4909 -160526.4820 -108059.9546 299.4453 -81.6362 -60.0539 765472.4181 61.5277 62.0577 PRESSURE: 200520 186.589 -96.7298 111.893 -107.433 -295.029 -6.32744 166 59.7158 31.2881 GPRESSURE: 200520 157.27 -27.6031 215.94 -277.263 -187.937 -73.8118 42.2805 29.0752 34.1101 PRESSAVG: 200520 2.43567 -62.4699 92.6294 -48.3681 -28.7035 -142.696 124.628 -71.4309 -6.29277 GPRESSAVG: 200520 5.90425 -65.776 98.7744 -46.1592 -31.7432 -152.647 123.915 -60.8406 -4.61031 TIMING: 200520 CPU: 633.599, 0.00309498/step Wall: 633.599, 0.00309498/step, 0.257468 hours remaining, 238.453125 MB of memory in use. ENERGY: 200520 3916.0262 20609.6788 14821.5883 253.6532 -203240.2643 3204.7703 117.2043 0.0000 51953.7224 -108363.6208 298.5788 -160317.3432 -108012.8247 299.3127 -25.7173 1.1479 765895.6136 -10.8535 -10.1498 PRESSURE: 200560 -18.1243 89.4969 181.319 50.4487 -134.215 -278.662 214.613 -249.335 263.284 GPRESSURE: 200560 3.92197 105.231 135.744 13.8499 -120.599 -222.503 276.433 -290.089 300.819 PRESSAVG: 200560 19.4986 35.5635 59.8422 6.32741 38.4082 -81.1515 111.478 -32.974 -22.4638 GPRESSAVG: 200560 27.759 34.3145 60.5723 7.95679 38.9408 -70.8993 122.09 -35.1332 -30.4016 TIMING: 200560 CPU: 633.723, 0.00308562/step Wall: 633.723, 0.00308562/step, 0.256655 hours remaining, 238.453125 MB of memory in use. ENERGY: 200560 3995.6677 20656.2099 14758.8063 253.1524 -202794.2806 2831.4737 115.6867 0.0000 51792.9095 -108390.3744 297.6546 -160183.2839 -108040.3007 298.8592 36.9815 61.3805 766358.8793 11.8143 12.0994 PRESSURE: 200600 98.6858 75.0949 8.00476 58.3057 45.8325 62.5284 -24.0513 -23.9065 54.2493 GPRESSURE: 200600 127.113 120.223 50.2734 -10.7501 124.536 69.7926 -67.2245 20.9296 29.5575 PRESSAVG: 200600 -39.1497 85.0933 65.7645 55.4507 87.019 -80.3318 63.9511 -102.124 56.7612 GPRESSAVG: 200600 -47.4472 73.2843 59.6179 61.092 87.2565 -89.183 51.8323 -106.774 63.1114 TIMING: 200600 CPU: 633.846, 0.00306939/step Wall: 633.846, 0.00306939/step, 0.255271 hours remaining, 238.453125 MB of memory in use. ENERGY: 200600 4088.7116 20541.7102 14733.3453 245.0385 -203041.8202 3126.0684 111.8599 0.0000 51808.1478 -108386.9384 297.7421 -160195.0863 -108031.8326 298.2965 66.2559 93.7355 765884.4773 34.8768 34.3069 PRESSURE: 200640 2.73242 284.682 3.12137 247.615 177.755 -0.192454 -72.6784 -92.6389 107.242 GPRESSURE: 200640 105.941 281.225 2.28068 199.226 191.499 -66.6229 -57.1938 -92.737 75.2114 PRESSAVG: 200640 8.24035 172.257 171.019 143.203 -57.8684 9.97066 114.267 -88.0861 50.9286 GPRESSAVG: 200640 5.97445 184.916 166.617 143.603 -54.765 12.0056 120.251 -78.5153 52.1761 TIMING: 200640 CPU: 633.97, 0.00310602/step Wall: 633.97, 0.00310602/step, 0.258283 hours remaining, 238.453125 MB of memory in use. ENERGY: 200640 3962.9039 20552.0530 14805.4041 266.3811 -203442.1279 3584.1262 111.3967 0.0000 51865.3722 -108294.4908 298.0710 -160159.8630 -107935.9551 299.3603 95.9098 124.2170 765423.5236 0.4335 1.1285 PRESSURE: 200680 -199.815 167.563 149.057 138.313 -337.625 157.889 105.04 17.3254 -307.961 GPRESSURE: 200680 -168.502 164.342 49.1034 110.899 -311.889 214.509 250.319 -42.0407 -282.82 PRESSAVG: 200680 118.112 83.6015 99.3724 58.7063 -75.3114 31.7119 23.1378 -86.6206 6.73211 GPRESSAVG: 200680 121.872 87.3227 104.5 47.1318 -73.2293 35.9562 22.0687 -101.189 -0.0630641 TIMING: 200680 CPU: 634.093, 0.00309197/step Wall: 634.093, 0.00309198/step, 0.257081 hours remaining, 238.453125 MB of memory in use. ENERGY: 200680 3955.9889 20455.1470 14780.2142 271.7354 -203132.5496 3221.0794 114.3401 0.0000 52040.1270 -108293.9176 299.0753 -160334.0445 -107936.9447 299.0589 -281.8006 -254.4036 766207.1436 16.5110 16.1933 PRESSURE: 200720 133.167 -26.6869 -293.166 -69.3583 -159.792 161.908 -247.918 33.5535 30.6014 GPRESSURE: 200720 199.872 -98.4653 -342.821 -42.3831 -132.62 150.102 -185.556 -58.3105 14.5623 PRESSAVG: 200720 -30.6353 14.9852 -9.7396 -22.1569 35.3148 55.4983 -4.73664 -88.8852 52.3079 GPRESSAVG: 200720 -29.6676 8.94792 -4.52419 -7.32899 33.5565 58.0062 -0.420647 -74.9047 53.6574 TIMING: 200720 CPU: 634.217, 0.00308498/step Wall: 634.217, 0.00308498/step, 0.256464 hours remaining, 238.453125 MB of memory in use. ENERGY: 200720 4024.4602 20426.3333 14798.4999 253.6529 -202984.6198 2938.6529 120.2847 0.0000 52166.1902 -108256.5457 299.7998 -160422.7359 -107895.2851 299.3969 1.3254 27.2715 765154.4346 18.9958 19.1821 PRESSURE: 200760 -299.275 113.671 -74.8917 96.3004 -154.268 -23.1343 53.824 -114.431 156.95 GPRESSURE: 200760 -192.004 214.586 -173.246 24.1011 -157.416 -12.8008 11.5058 -90.5608 129.389 PRESSAVG: 200760 121.685 -6.05783 -152.506 -38.3237 103.328 140.004 -57.1194 22.1836 -21.2264 GPRESSAVG: 200760 120.318 -6.06555 -163.979 -47.1908 99.6178 136.581 -67.3591 13.1021 -17.9254 TIMING: 200760 CPU: 634.341, 0.00311182/step Wall: 634.341, 0.00311182/step, 0.258661 hours remaining, 238.453125 MB of memory in use. ENERGY: 200760 4002.7159 20551.6497 14791.6936 241.5680 -203102.2592 3110.9363 120.5988 0.0000 52119.7698 -108163.3270 299.5330 -160283.0968 -107798.1130 299.4054 -98.8641 -73.3435 765242.1652 67.9289 67.3367 PRESSURE: 200800 -211.539 -20.5427 -45.3707 7.52351 -161.591 295.063 18.4418 292.687 -211.076 GPRESSURE: 200800 -233.527 152.861 30.3323 29.9162 -70.516 280.891 -106.183 248.577 -203.446 PRESSAVG: 200800 -6.63043 78.6217 -99.4198 96.9012 -17.0422 144.698 -7.36752 97.5158 56.0608 GPRESSAVG: 200800 -7.84238 82.1775 -96.8028 100.521 -10.7026 152.253 -3.1802 89.1899 52.606 TIMING: 200800 CPU: 634.466, 0.0031258/step Wall: 634.466, 0.0031258/step, 0.259789 hours remaining, 238.453125 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: 200800 4003.8023 20318.7127 14808.1546 265.1706 -202942.1675 3253.9424 111.5679 0.0000 52027.3567 -108153.4602 299.0019 -160180.8169 -107798.2324 300.1655 -194.7350 -169.1629 766383.9981 10.7961 11.3537 PRESSURE: 200840 -475.67 -34.1104 195.686 20.1616 -594.093 -78.5243 241.478 -14.7719 659.863 GPRESSURE: 200840 -391.686 -46.0189 133.057 26.7641 -597.661 -1.4309 256.873 163.653 645.59 PRESSAVG: 200840 105.007 70.3104 -44.3337 107.113 -57.3149 70.0983 9.11845 114.67 87.8219 GPRESSAVG: 200840 106.842 66.5393 -48.9491 112.39 -60.2527 63.368 12.6528 136.363 89.3594 TIMING: 200840 CPU: 634.591, 0.00311348/step Wall: 634.591, 0.00311348/step, 0.25873 hours remaining, 238.453125 MB of memory in use. ENERGY: 200840 3943.1844 20569.9769 14813.2206 232.7349 -203091.1118 3090.5812 112.9950 0.0000 52211.5663 -108116.8525 300.0606 -160328.4187 -107747.2630 299.4285 -136.6334 -114.5857 766300.0380 45.1713 45.3164 PRESSURE: 200880 2.44872 -90.3505 32.457 -71.5597 231.188 23.3781 63.259 40.3847 -100.314 GPRESSURE: 200880 62.7532 -37.2032 -28.8173 11.0298 253.454 80.6591 35.8784 -50.8517 -114.512 PRESSAVG: 200880 -34.8754 95.892 -89.8536 135.71 -12.2074 -30.3782 -47.2915 13.8361 -78.5953 GPRESSAVG: 200880 -32.0871 95.0904 -81.8601 134.647 -13.3952 -34.9298 -60.6783 -0.939154 -80.1781 TIMING: 200880 CPU: 634.714, 0.00307393/step Wall: 634.714, 0.00307393/step, 0.25541 hours remaining, 238.453125 MB of memory in use. ENERGY: 200880 3909.9675 20506.2013 14765.4440 250.8367 -203120.1432 3063.9328 113.6745 0.0000 52388.7437 -108121.3427 301.0788 -160510.0864 -107757.7668 299.3141 44.4410 67.2320 765523.7031 -41.8927 -41.8868 PRESSURE: 200920 -138.388 86.734 -30.5006 52.3795 238.326 -133.283 -11.5773 -105.302 150.691 GPRESSURE: 200920 -42.6247 93.2261 -16.1598 94.5195 205.392 4.66686 16.2799 -47.963 163.512 PRESSAVG: 200920 -78.6681 84.1098 49.3569 70.1208 -30.9384 -6.56051 71.1427 19.2391 -21.335 GPRESSAVG: 200920 -84.8193 77.7862 49.6253 67.9324 -28.9954 5.68901 88.4738 20.6189 -19.1298 TIMING: 200920 CPU: 634.837, 0.00308653/step Wall: 634.837, 0.00308653/step, 0.256422 hours remaining, 238.453125 MB of memory in use. ENERGY: 200920 3946.0962 20554.7053 14777.4118 254.3786 -202920.7040 3050.5492 113.3778 0.0000 52010.2507 -108213.9343 298.9036 -160224.1850 -107860.3915 299.7133 83.5430 108.7597 765119.0644 -43.6472 -44.3148 PRESSURE: 200960 -5.13719 134.869 44.9827 124.043 -211.853 146.95 24.2703 162.385 65.8909 GPRESSURE: 200960 -7.89705 110.627 33.0779 64.3914 -106.463 59.8218 13.734 190.222 50.4693 PRESSAVG: 200960 -7.35903 12.5824 77.8392 -12.2561 22.5613 -36.6586 80.5125 0.934308 -0.0440675 GPRESSAVG: 200960 -7.12443 15.052 89.2821 -18.8244 22.3482 -37.8016 73.6767 -1.32206 0.395428 TIMING: 200960 CPU: 634.961, 0.00310241/step Wall: 634.961, 0.00310241/step, 0.257707 hours remaining, 238.453125 MB of memory in use. ENERGY: 200960 4003.5327 20407.0578 14777.5805 265.3360 -203279.9415 3176.2012 114.1826 0.0000 52381.0064 -108155.0442 301.0344 -160536.0506 -107804.9818 299.8014 -50.3664 -21.2968 765772.1169 5.0527 5.2064 PRESSURE: 201000 -259.358 -105.298 308.963 -74.3598 -289.156 27.4584 185.559 24.7457 -234.874 GPRESSURE: 201000 -188.087 -64.4189 330.634 -8.95784 -299.852 126.189 168.963 155.699 -225.779 PRESSAVG: 201000 20.2113 40.5368 144.317 44.4886 -48.8489 -17.4564 69.3801 -31.5006 19.8676 GPRESSAVG: 201000 29.9472 44.9808 137.494 50.7466 -53.7077 -18.3461 58.9911 -30.3339 15.6263 TIMING: 201000 CPU: 635.086, 0.00312134/step Wall: 635.086, 0.00312134/step, 0.259245 hours remaining, 238.453125 MB of memory in use. ENERGY: 201000 3910.8367 20393.8269 14800.0781 256.7123 -202565.6733 2786.2607 122.2025 0.0000 52129.5232 -108166.2329 299.5891 -160295.7561 -107797.1468 299.1938 -261.1294 -237.9061 766861.8496 -2.9233 -2.7114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 201040 24.1649 -226.639 88.9197 -183.371 -33.376 389.179 -32.4848 413.699 175.681 GPRESSURE: 201040 65.7564 -259.294 151.218 -152.015 17.1845 260.765 -13.7574 146.484 172.548 PRESSAVG: 201040 -25.6746 -82.6361 52.8693 -34.7346 -3.01519 148.357 -72.9284 167.54 -39.0377 GPRESSAVG: 201040 -30.4959 -86.1233 47.2242 -42.5416 -0.598276 143.881 -55.102 166.112 -37.3277 TIMING: 201040 CPU: 635.28, 0.00484071/step Wall: 635.28, 0.00484071/step, 0.401994 hours remaining, 238.453125 MB of memory in use. ENERGY: 201040 4016.1419 20362.3249 14781.1792 253.5737 -202747.9058 3072.8333 120.8629 0.0000 51964.9754 -108176.0145 298.6434 -160140.9899 -107813.5450 299.1134 55.4900 85.1630 765773.1383 -22.5758 -22.8073 PRESSURE: 201080 -116.955 -84.4714 174.342 -63.7712 -3.61076 -57.4863 125.684 36.0955 -41.1056 GPRESSURE: 201080 -157.272 -209.816 155.474 37.7082 105.439 -0.790229 95.7111 6.12835 -48.3876 PRESSAVG: 201080 28.0442 -50.3873 167.562 -19.7713 -34.8354 -56.6916 75.1794 0.77688 33.7704 GPRESSAVG: 201080 28.8601 -44.2236 159.615 -8.88536 -31.3544 -61.6779 64.3691 7.12201 28.4386 TIMING: 201080 CPU: 635.403, 0.00307316/step Wall: 635.403, 0.00307316/step, 0.255174 hours remaining, 238.453125 MB of memory in use. ENERGY: 201080 3946.8425 20451.4710 14794.7294 245.8563 -202908.1172 2947.0454 114.4452 0.0000 52296.1941 -108111.5333 300.5469 -160407.7274 -107735.4412 299.3226 -53.8906 -33.4070 766129.7685 8.9931 8.6481 PRESSURE: 201120 -28.8248 139.501 102.022 152.56 -102.628 -227.889 59.0509 -225.386 258.702 GPRESSURE: 201120 74.9779 119.468 167.049 70.1095 -170.604 -245.332 54.1309 -201.895 312.154 PRESSAVG: 201120 17.8664 -61.8648 218.357 -43.69 22.8983 -179.322 173.508 -115.596 24.9319 GPRESSAVG: 201120 14.969 -61.5826 225.803 -54.4906 23.2206 -177.704 169.714 -114.392 27.5355 TIMING: 201120 CPU: 635.526, 0.00306771/step Wall: 635.526, 0.00306771/step, 0.254688 hours remaining, 238.453125 MB of memory in use. ENERGY: 201120 3945.1314 20506.4001 14802.1498 249.8446 -202929.3748 3248.7090 121.8052 0.0000 51915.6714 -108139.6633 298.3601 -160055.3347 -107782.0889 299.1355 42.4164 72.1761 766040.9961 21.8989 21.9084 PRESSURE: 201160 -38.5298 -82.7711 -45.9123 -58.8198 213.835 236.629 -39.0457 214.918 94.872 GPRESSURE: 201160 -13.4233 2.90884 -17.7879 79.4631 253.885 150.178 -118.265 178.162 97.1412 PRESSAVG: 201160 -76.7304 10.1428 -95.8904 20.6033 45.6747 -5.78848 -106.228 -20.5552 16.3563 GPRESSAVG: 201160 -73.0395 7.92374 -94.1611 22.6736 39.4108 -6.61719 -94.6653 -27.3228 19.3228 TIMING: 201160 CPU: 635.648, 0.00307408/step Wall: 635.648, 0.00307408/step, 0.255183 hours remaining, 238.453125 MB of memory in use. ENERGY: 201160 3974.5984 20582.4344 14909.1512 248.0029 -202951.8925 3132.9250 125.0348 0.0000 51776.6658 -108203.0801 297.5612 -159979.7459 -107856.0975 298.7435 90.0591 112.5344 766332.0253 -4.8998 -4.7686 PRESSURE: 201200 -85.4308 -103.991 -75.1723 -75.1545 -494.562 95.1334 -109.42 6.80599 36.0588 GPRESSURE: 201200 7.84292 -139.553 -54.5293 -67.544 -434.085 89.7178 -137.087 93.3554 -15.4594 PRESSAVG: 201200 58.906 37.9144 53.8335 69.7614 -136.21 99.8042 45.215 36.1255 -58.4839 GPRESSAVG: 201200 58.8438 35.2583 59.3383 82.4199 -131.616 95.9792 31.8974 53.0954 -64.3672 TIMING: 201200 CPU: 635.772, 0.00308452/step Wall: 635.772, 0.00308452/step, 0.256016 hours remaining, 238.453125 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: 201200 4073.7212 20571.6073 14772.4048 253.3315 -202810.9071 2973.9997 121.8580 0.0000 51912.8319 -108131.1527 298.3438 -160043.9846 -107775.1704 299.2427 -181.3115 -147.2338 766792.5078 -45.2627 -45.7130 PRESSURE: 201240 95.548 150.098 198.438 151.854 -357.451 124.736 159.533 87.2403 613.128 GPRESSURE: 201240 71.6109 159.27 217.705 145.983 -317.299 160.792 173.371 45.0212 658.443 PRESSAVG: 201240 89.8573 -19.6645 57.3491 -3.20615 -107.417 134.053 8.91214 79.5778 14.1284 GPRESSAVG: 201240 84.3068 -22.951 51.9199 -8.22705 -106.587 134.264 13.9254 69.2339 19.0555 TIMING: 201240 CPU: 635.896, 0.00310982/step Wall: 635.896, 0.00310982/step, 0.25808 hours remaining, 238.453125 MB of memory in use. ENERGY: 201240 4018.5542 20628.4811 14792.8790 273.5254 -202865.9258 3182.1641 121.1504 0.0000 51731.4960 -108117.6755 297.3016 -159849.1716 -107758.5768 298.9847 117.0749 137.5851 765954.5588 -1.1438 -1.0751 PRESSURE: 201280 45.5954 72.13 195.673 50.1369 -140.256 67.624 224.394 63.2908 -70.9105 GPRESSURE: 201280 71.2866 75.8126 141.693 36.7993 -144.392 100.278 433.413 87.1696 -11.8595 PRESSAVG: 201280 125.201 24.7535 75.3801 12.5407 -72.547 27.0501 74.4634 18.5138 -37.3472 GPRESSAVG: 201280 125.839 32.1963 82.2593 -8.73327 -77.752 37.4518 78.4624 18.9368 -32.6724 TIMING: 201280 CPU: 636.02, 0.00309861/step Wall: 636.02, 0.00309861/step, 0.257116 hours remaining, 238.453125 MB of memory in use. ENERGY: 201280 4004.2093 20680.2133 14839.4799 251.1439 -202922.6114 2861.0347 118.9014 0.0000 52066.6676 -108100.9614 299.2279 -160167.6290 -107737.0621 298.9466 -55.1904 -28.3215 765952.7417 5.1021 5.1382 PRESSURE: 201320 620.036 119.836 110.195 99.7316 -65.3409 186.535 174.424 98.4318 -63.4791 GPRESSURE: 201320 624.875 100.039 39.6907 170.278 -44.0947 148.283 132.904 -30.1454 -25.793 PRESSAVG: 201320 52.0902 48.8072 -41.9341 24.7929 -68.7049 20.2947 12.0652 -28.6967 26.8725 GPRESSAVG: 201320 50.1669 38.4212 -51.5113 38.5185 -60.8706 19.9912 5.62884 -37.0313 20.5278 TIMING: 201320 CPU: 636.144, 0.00308546/step Wall: 636.144, 0.00308546/step, 0.25599 hours remaining, 238.453125 MB of memory in use. ENERGY: 201320 3990.7414 20575.4335 14823.4898 227.5417 -202692.3735 2933.0253 119.8752 0.0000 51975.0381 -108047.2286 298.7013 -160022.2668 -107683.6222 299.3876 163.7387 184.9958 764839.3366 3.4193 3.2747 PRESSURE: 201360 393.657 23.8123 131.741 -0.0781132 171.228 -104.544 237.42 -209.107 -95.2002 GPRESSURE: 201360 424.521 -6.91945 174.589 -45.7936 256.872 36.7757 120.164 -309.511 -122.545 PRESSAVG: 201360 132.724 1.52069 15.9733 -12.8134 -112.069 -5.90181 97.6673 -102.44 -53.2811 GPRESSAVG: 201360 135.789 14.6639 13.8242 -9.30118 -114.311 -11.7293 98.0436 -93.8131 -55.2579 TIMING: 201360 CPU: 636.268, 0.00310113/step Wall: 636.268, 0.00310113/step, 0.257256 hours remaining, 238.453125 MB of memory in use. ENERGY: 201360 4010.9804 20513.7317 14896.7935 263.1131 -203184.9382 3178.6218 125.5075 0.0000 52056.9030 -108139.2872 299.1717 -160196.1903 -107775.5570 299.4165 156.5616 186.2830 764369.6666 -10.8753 -11.2602 PRESSURE: 201400 -224.169 236.405 161.721 177.59 103.34 274.522 285.551 71.4621 48.8467 GPRESSURE: 201400 -193.444 279.761 81.2269 136.929 122.41 268.571 309.2 39.4977 61.9222 PRESSAVG: 201400 -57.3094 142.209 -20.3258 90.9194 66.413 195.578 92.4003 29.6932 -55.8813 GPRESSAVG: 201400 -60.7588 132.383 -15.1813 84.8789 62.4155 192.89 106.321 27.647 -48.6857 TIMING: 201400 CPU: 636.392, 0.00310256/step Wall: 636.392, 0.00310256/step, 0.25734 hours remaining, 238.453125 MB of memory in use. ENERGY: 201400 3948.2333 20379.7318 14795.9059 268.1431 -202358.4836 2589.4875 128.5517 0.0000 52088.3057 -108160.1247 299.3522 -160248.4304 -107793.7686 299.1786 -23.9941 -3.0373 765386.9843 -15.5926 -15.6764 PRESSURE: 201440 -246.02 -134.835 -139.448 -142.155 -148.611 -28.2311 -35.9585 -179.448 -94.7809 GPRESSURE: 201440 -200.476 -136.57 -126.627 -138.612 -63.8829 45.5753 -43.5791 -84.4695 -130.655 PRESSAVG: 201440 12.8369 10.4299 -6.8197 -26.7344 9.40137 51.8455 110.765 -119.45 2.26467 GPRESSAVG: 201440 17.1849 12.2142 -2.18831 -16.2892 6.03629 51.8749 93.443 -123.151 1.0545 TIMING: 201440 CPU: 636.516, 0.00310176/step Wall: 636.516, 0.00310175/step, 0.257239 hours remaining, 238.453125 MB of memory in use. ENERGY: 201440 4037.9089 20443.7767 14800.8110 239.9281 -202807.5668 2917.6577 108.0436 0.0000 51970.4750 -108288.9658 298.6750 -160259.4408 -107928.2867 298.7054 -163.1372 -131.6712 764602.1911 8.1676 8.0919 PRESSURE: 201480 303.572 -94.4484 172.039 -86.881 9.65443 35.5593 219.802 -72.6999 -267.784 GPRESSURE: 201480 345.289 -71.4627 -6.4204 -86.0954 21.0575 106.662 224.007 158.734 -245.376 PRESSAVG: 201480 15.3951 9.14718 -58.461 14.4022 -13.6592 127.916 14.8508 -9.03491 26.1077 GPRESSAVG: 201480 12.8639 3.48202 -60.8524 -0.484276 -7.65886 132.427 17.7548 -7.58363 22.6452 TIMING: 201480 CPU: 636.64, 0.00310399/step Wall: 636.64, 0.00310399/step, 0.25739 hours remaining, 238.453125 MB of memory in use. ENERGY: 201480 3961.0158 20362.5059 14790.3796 245.0427 -203033.8804 2912.5261 117.2081 0.0000 52307.9151 -108337.2871 300.6143 -160645.2022 -107958.5267 299.2311 15.1474 40.3234 763248.0623 9.2812 9.2834 PRESSURE: 201520 -5.51092 -5.22686 209.464 -6.36506 -157.476 -167.719 283.529 -234.948 145.595 GPRESSURE: 201520 73.3013 12.9449 201.461 -105.486 -58.9046 -152.836 310.642 -320.794 37.3489 PRESSAVG: 201520 130.626 11.2748 22.1936 21.1604 -36.7262 -40.4619 84.3738 -118.556 -34.3137 GPRESSAVG: 201520 133.387 19.4887 11.469 31.6238 -39.2716 -42.1409 91.5852 -118.433 -34.4708 TIMING: 201520 CPU: 636.764, 0.00310881/step Wall: 636.764, 0.00310881/step, 0.257755 hours remaining, 238.453125 MB of memory in use. ENERGY: 201520 4011.1483 20381.3241 14725.0113 219.5148 -203209.5325 3157.1393 123.8443 0.0000 52193.6937 -108397.8567 299.9579 -160591.5504 -108026.6242 298.7181 -5.7973 17.2485 762444.9833 19.8620 19.8816 PRESSURE: 201560 11.3311 -140.88 28.1679 -130.119 43.9297 38.1744 81.9868 3.86327 308.532 GPRESSURE: 201560 62.728 -16.2464 134.354 -153.883 2.2002 41.0124 96.8999 -117.063 393.184 PRESSAVG: 201560 44.6517 12.0059 -58.2503 13.6584 -58.2459 -17.9453 6.02196 -70.5033 31.3471 GPRESSAVG: 201560 46.9314 6.18551 -47.6449 7.26527 -62.1287 -16.031 8.68508 -72.9106 35.037 TIMING: 201560 CPU: 636.888, 0.00309098/step Wall: 636.888, 0.00309098/step, 0.256242 hours remaining, 238.453125 MB of memory in use. ENERGY: 201560 3984.1615 20487.4415 14761.7321 229.8079 -202908.2004 2936.5513 126.0612 0.0000 51868.0536 -108514.3913 298.0864 -160382.4449 -108156.4095 298.7122 121.2643 152.7039 763351.4286 5.9177 6.6133 PRESSURE: 201600 -79.0758 245.759 169.299 264.689 -106.956 12.9323 242.767 11.7098 212.076 GPRESSURE: 201600 -37.9797 259.463 119.658 210.977 -87.1029 62.6307 97.1094 25.9624 238.187 PRESSAVG: 201600 81.5629 -13.6084 65.6422 8.19188 -57.6994 -45.6423 123.959 -55.02 52.0605 GPRESSAVG: 201600 82.2005 -2.00731 60.0142 12.7148 -57.1046 -44.8916 119.935 -54.4777 49.7264 TIMING: 201600 CPU: 637.012, 0.00310585/step Wall: 637.012, 0.00310585/step, 0.25744 hours remaining, 238.453125 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: 201600 4055.4918 20475.2450 14780.7029 247.4745 -202676.2965 2883.4127 122.9304 0.0000 51570.4648 -108540.5744 296.3762 -160111.0393 -108185.4324 298.3183 8.6811 37.7016 763624.6187 25.3080 24.9407 PRESSURE: 201640 -132.879 145.47 -279.518 188.849 -456.628 -134.478 -181.825 -96.8007 -327.204 GPRESSURE: 201640 -19.1832 262.646 -316.848 294.275 -459.638 -121.868 44.6389 -158.768 -365.943 PRESSAVG: 201640 -0.831162 84.1666 -33.5545 113.784 -145.672 -11.17 54.4742 -7.63111 10.4323 GPRESSAVG: 201640 -6.07471 78.9261 -25.056 105.074 -139.366 -17.7783 52.9392 -11.25 9.09123 TIMING: 201640 CPU: 637.135, 0.00308094/step Wall: 637.135, 0.00308095/step, 0.255342 hours remaining, 238.453125 MB of memory in use. ENERGY: 201640 3954.0425 20611.0533 14848.9492 250.3910 -202855.7670 2583.4660 117.1393 0.0000 51898.3035 -108592.4220 298.2603 -160490.7255 -108239.1536 298.0395 -305.5703 -281.5881 764869.3206 -45.3568 -45.4497 PRESSURE: 201680 -240.098 -9.00082 -8.27663 22.1716 -330.007 -20.5667 30.4625 18.5516 -147.544 GPRESSURE: 201680 -278.954 71.0657 -111.5 16.7271 -227.988 -54.5185 8.96426 15.0265 -130.022 PRESSAVG: 201680 -43.7542 46.1983 -26.2532 81.0658 -15.3094 -23.231 50.256 25.0113 -35.7436 GPRESSAVG: 201680 -40.0586 57.7169 -41.8979 89.1133 -16.8447 -21.065 46.8665 31.6309 -39.6226 TIMING: 201680 CPU: 637.259, 0.00309571/step Wall: 637.259, 0.00309571/step, 0.256531 hours remaining, 238.453125 MB of memory in use. ENERGY: 201680 4021.7681 20390.0767 14809.0293 244.3413 -202791.0448 2605.7805 118.1548 0.0000 51938.6102 -108663.2838 298.4919 -160601.8940 -108308.2465 298.1196 -239.2163 -212.3212 764228.4504 -31.6024 -32.1753 PRESSURE: 201720 18.421 166.841 -304.777 142.458 -285.289 -305.196 -353.856 -234.683 -516.859 GPRESSURE: 201720 67.4707 143.347 -286.643 137.681 -214.416 -378.109 -376.964 -175.574 -551.573 PRESSAVG: 201720 2.30717 10.0051 -88.5191 13.3078 -35.88 -12.5499 -99.6827 33.4873 -6.73363 GPRESSAVG: 201720 -7.11883 -5.02916 -75.8467 2.8836 -33.8966 -12.2193 -91.7627 41.4925 0.867045 TIMING: 201720 CPU: 637.384, 0.00312051/step Wall: 637.384, 0.00312051/step, 0.258552 hours remaining, 238.453125 MB of memory in use. ENERGY: 201720 4047.9768 20338.6274 14854.6554 239.2485 -202953.7027 2761.6521 113.5209 0.0000 51924.1436 -108673.8779 298.4088 -160598.0215 -108320.0715 298.2855 -261.2423 -232.8394 763331.8813 -13.4355 -13.3828 PRESSURE: 201760 -352.18 -29.6182 35.7197 -70.0623 64.1228 -165.836 -33.2979 -43.1737 -69.5748 GPRESSURE: 201760 -256.855 -67.0045 -42.466 -76.8411 2.10058 -130.502 -97.8535 -41.9741 -33.7392 PRESSAVG: 201760 52.1499 53.1148 7.40752 19.9219 13.4111 -98.8829 -56.9279 -6.09848 -6.88969 GPRESSAVG: 201760 60.2012 51.2623 7.2808 30.8873 10.1893 -98.1299 -61.1727 -16.2204 -12.8912 TIMING: 201760 CPU: 637.508, 0.0030869/step Wall: 637.508, 0.0030869/step, 0.255733 hours remaining, 238.453125 MB of memory in use. ENERGY: 201760 3982.0601 20366.4068 14760.0875 242.7098 -202858.1239 2964.1160 109.1242 0.0000 51749.0563 -108684.5632 297.4025 -160433.6195 -108312.4925 297.9336 -119.2107 -96.1644 764320.7833 19.5571 19.1664 PRESSURE: 201800 32.054 281.651 -7.60242 213.527 21.767 -198.775 -36.2676 -104.55 -114.193 GPRESSURE: 201800 65.5492 233.79 -7.52127 100.43 85.665 -226.484 199.044 -72.2304 -125.061 PRESSAVG: 201800 -32.0127 30.5038 70.5869 -34.5356 46.7214 -91.1147 16.3062 32.1749 -35.6443 GPRESSAVG: 201800 -31.814 28.1884 59.6139 -30.5993 48.6142 -93.1166 19.5805 36.5096 -36.9202 TIMING: 201800 CPU: 637.632, 0.00312234/step Wall: 637.632, 0.00312234/step, 0.258634 hours remaining, 238.453125 MB of memory in use. ENERGY: 201800 3959.7565 20482.7399 14741.5587 229.7585 -203345.7112 3128.9297 128.5967 0.0000 51869.0014 -108805.3698 298.0919 -160674.3712 -108442.2715 297.3930 -20.1241 8.7177 764558.0675 -6.9785 -6.7067 PRESSURE: 201840 -9.38958 -158.379 1.48385 -180.764 -45.4659 -63.7581 23.0599 -42.0476 -284.079 GPRESSURE: 201840 92.7585 -30.0487 -83.871 -160.133 -33.0033 24.2562 25.6475 -31.6118 -331.49 PRESSAVG: 201840 -41.257 -34.0655 62.5801 -70.8785 44.7813 -59.289 66.8548 -1.285 74.0054 GPRESSAVG: 201840 -44.921 -23.4928 63.0402 -76.655 44.8086 -65.5668 71.556 -1.6138 76.0558 TIMING: 201840 CPU: 637.756, 0.00309634/step Wall: 637.756, 0.00309634/step, 0.256445 hours remaining, 238.453125 MB of memory in use. ENERGY: 201840 3980.9709 20479.2542 14775.0848 230.0981 -203048.5427 2876.4200 113.8947 0.0000 51856.2467 -108736.5733 298.0186 -160592.8200 -108376.0321 297.9577 -112.9781 -90.5783 764478.6709 25.8432 25.3145 PRESSURE: 201880 242.122 -101.337 3.29165 -114.609 501.973 -207.449 55.2781 -235.037 -116.028 GPRESSURE: 201880 297.001 -175.834 -123.464 -115.469 531.127 -138.587 -22.0741 -190.544 -129.667 PRESSAVG: 201880 70.8245 32.2622 -64.9133 18.0679 98.3814 -50.4866 -33.5058 -63.5557 -68.2489 GPRESSAVG: 201880 71.8457 30.5676 -72.1734 3.68715 96.0888 -41.0453 -38.2233 -73.1214 -68.0351 TIMING: 201880 CPU: 637.88, 0.00308529/step Wall: 637.88, 0.00308529/step, 0.255497 hours remaining, 238.453125 MB of memory in use. ENERGY: 201880 4050.8550 20393.9376 14829.1811 232.9259 -203161.7262 3003.7472 112.9886 0.0000 51908.2915 -108629.7993 298.3177 -160538.0908 -108268.5021 298.4305 209.3557 232.8204 762914.8271 33.6523 33.2998 PRESSURE: 201920 71.9447 91.5746 -47.8559 67.9765 261.931 174.984 62.3109 75.9037 241.462 GPRESSURE: 201920 -1.21435 150.869 59.7486 113.522 397.331 202.584 76.5762 110.155 248.304 PRESSAVG: 201920 -124.289 15.4564 -96.9569 -4.78425 98.8776 -23.6447 -11.2174 -100.785 -6.3998 GPRESSAVG: 201920 -126.69 3.12185 -75.0968 7.52376 102.336 -30.2342 -19.1137 -89.2164 -7.00378 TIMING: 201920 CPU: 638.004, 0.00309762/step Wall: 638.004, 0.00309762/step, 0.256483 hours remaining, 238.453125 MB of memory in use. ENERGY: 201920 3977.3273 20459.0976 14744.2230 251.1353 -203139.6075 3134.2194 111.0464 0.0000 51832.9864 -108629.5721 297.8849 -160462.5585 -108270.4147 298.1190 191.7792 214.8070 764240.5814 -10.6036 -10.4526 PRESSURE: 201960 -319.45 33.0125 -64.6754 -20.0427 -93.8596 -211.234 -5.02127 -260.241 -178.901 GPRESSURE: 201960 -319.757 -24.317 -40.5184 -124.061 7.37097 -64.717 -64.0246 -367.428 -218.412 PRESSAVG: 201960 -2.53648 66.4312 -70.9049 36.1592 35.8778 -115.565 16.7958 -187.906 -82.2062 GPRESSAVG: 201960 -2.54502 74.4246 -84.1426 45.2143 34.6308 -95.4516 27.1751 -200.61 -82.1985 TIMING: 201960 CPU: 638.127, 0.00308069/step Wall: 638.127, 0.00308069/step, 0.255047 hours remaining, 238.453125 MB of memory in use. ENERGY: 201960 3997.4432 20484.9297 14813.2256 257.5014 -203676.7556 3333.2791 121.7907 0.0000 51965.5940 -108702.9919 298.6470 -160668.5859 -108342.8227 298.5289 -197.4035 -176.9325 763288.7240 -16.2883 -16.7042 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 -404.988 -187.59 73.2476 -253.219 -243.745 65.2649 86.6304 128.985 -413.709 GPRESSURE: 202000 -385.794 -130.297 102.633 -211.921 -198.839 -5.67468 77.9859 64.3453 -379.691 PRESSAVG: 202000 -55.6284 106.409 -81.351 41.1416 94.1991 -68.0288 -43.4423 -68.0505 50.5953 GPRESSAVG: 202000 -56.5976 106.274 -79.4013 36.8645 96.7951 -84.681 -45.3567 -48.2598 49.5905 TIMING: 202000 CPU: 638.386, 0.00648229/step Wall: 638.386, 0.00648229/step, 0.53659 hours remaining, 238.453125 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: 202000 3997.1418 20369.9480 14752.6326 253.6143 -202999.3456 2650.6083 123.7016 0.0000 52150.2012 -108701.4980 299.7079 -160851.6991 -108345.3940 299.2297 -354.1472 -321.4410 764415.0353 29.7220 29.9293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 PRESSURE: 202040 -487.281 249.491 25.4115 162.281 -380.784 -304.312 7.05079 -270.936 -306.846 GPRESSURE: 202040 -456.271 233.017 89.0401 248.298 -311.347 -212.964 -45.6227 -50.7866 -346.724 PRESSAVG: 202040 11.0586 32.4176 11.263 -42.9484 1.11078 -69.2702 8.59192 -15.6067 -45.5333 GPRESSAVG: 202040 10.7683 31.992 8.9123 -34.1395 -0.0815228 -61.5898 3.02168 -35.1752 -45.56 TIMING: 202040 CPU: 638.537, 0.00377974/step Wall: 638.537, 0.00377974/step, 0.312837 hours remaining, 238.453125 MB of memory in use. ENERGY: 202040 3982.1898 20288.2451 14703.8044 252.9233 -203121.3236 2927.1081 126.1122 0.0000 52120.7156 -108720.2250 299.5385 -160840.9406 -108351.2257 298.6606 -391.6369 -371.4474 764271.1116 -11.1213 -11.6244 PRESSURE: 202080 -99.9828 129.312 321.246 82.8016 -72.7561 171.198 260.067 197.309 -179.815 GPRESSURE: 202080 -52.4394 217.235 348.926 211.846 -54.7173 199.552 322.458 198.014 -151.726 PRESSAVG: 202080 30.812 150.384 6.96589 79.1258 45.9174 18.5931 -29.702 47.0258 -1.61737 GPRESSAVG: 202080 35.729 155.753 15.8332 62.464 45.8085 12.226 -23.65 56.7937 -4.91477 TIMING: 202080 CPU: 638.661, 0.00309961/step Wall: 638.661, 0.00309961/step, 0.25651 hours remaining, 238.453125 MB of memory in use. ENERGY: 202080 3952.0163 20518.4207 14703.8789 241.8885 -203560.0988 3182.4152 120.1722 0.0000 52083.0819 -108758.2251 299.3222 -160841.3071 -108404.3345 298.4375 -117.5178 -86.2942 763733.0723 25.0374 25.5409 PRESSURE: 202120 232.191 104.98 -149.911 83.6382 175.255 -182.066 -261.03 -236.746 187.516 GPRESSURE: 202120 65.0474 54.7127 -155.383 130.769 276.944 -218.752 -203.244 -269.829 305.884 PRESSAVG: 202120 -57.312 77.4434 -29.1639 45.1819 45.4431 30.7607 -126.23 20.931 48.5032 GPRESSAVG: 202120 -64.0882 72.6737 -34.4386 49.3609 43.7092 30.975 -132.755 14.3544 56.3113 TIMING: 202120 CPU: 638.786, 0.00310809/step Wall: 638.786, 0.00310809/step, 0.257177 hours remaining, 238.453125 MB of memory in use. ENERGY: 202120 4006.4581 20549.2288 14757.6288 252.9499 -203494.7196 3287.9514 113.4533 0.0000 51834.3408 -108692.7085 297.8927 -160527.0493 -108325.6717 298.8138 198.3207 215.9585 763804.6475 12.2114 11.9774 PRESSURE: 202160 16.1911 37.7268 121.416 26.0279 43.1506 -133.451 67.6462 -282.822 243.121 GPRESSURE: 202160 97.3052 61.4548 38.8337 -28.5891 79.6873 -127.628 3.44887 -276.344 231.614 PRESSAVG: 202160 -96.8145 86.1195 152.287 69.7613 176.202 -50.9837 68.7638 -144.867 -25.6537 GPRESSAVG: 202160 -95.3266 90.4477 150.566 72.2874 179.973 -49.5383 71.0474 -141.471 -31.1878 TIMING: 202160 CPU: 638.91, 0.00310026/step Wall: 638.91, 0.00310026/step, 0.256494 hours remaining, 238.453125 MB of memory in use. ENERGY: 202160 3927.1373 20403.2776 14745.2265 250.9410 -203299.7896 3172.7764 116.7550 0.0000 52025.1579 -108658.5181 298.9893 -160683.6760 -108290.2772 298.3692 100.8210 136.2021 764120.5885 17.9112 17.8196 PRESSURE: 202200 114.364 167.491 -144.993 195.47 159.24 156.134 -145.929 -33.1627 -272.695 GPRESSURE: 202200 116.534 26.7855 -98.4466 270.827 206.218 102.038 -93.0231 -83.0601 -261.459 PRESSAVG: 202200 4.71329 64.6925 60.467 73.2691 49.6152 124.683 39.329 -66.5645 51.8755 GPRESSAVG: 202200 6.75156 59.3542 61.1466 65.3753 48.962 121.271 46.1823 -65.9321 51.7026 TIMING: 202200 CPU: 639.033, 0.00308794/step Wall: 639.033, 0.00308795/step, 0.255442 hours remaining, 238.453125 MB of memory in use. ENERGY: 202200 3931.4907 20553.8065 14728.9452 222.1443 -202843.4167 2822.2750 119.8466 0.0000 51682.1639 -108782.7444 297.0181 -160464.9083 -108423.9507 297.8845 0.3028 20.4311 764625.8570 35.4013 35.8054 PRESSURE: 202240 -346.233 -94.8214 173.515 -25.1307 -141.983 -58.6274 271.44 -163.861 -364.732 GPRESSURE: 202240 -278.069 45.8213 296.758 -16.6672 -108.066 153.447 104.032 -176.792 -377.463 PRESSAVG: 202240 -103.197 3.89418 66.2545 47.0794 47.8245 47.2726 111.206 -105.912 -96.8122 GPRESSAVG: 202240 -101.513 0.413375 68.3083 55.9234 46.0791 56.2229 98.4039 -96.1593 -97.0108 TIMING: 202240 CPU: 639.156, 0.0030708/step Wall: 639.156, 0.0030708/step, 0.253989 hours remaining, 238.453125 MB of memory in use. ENERGY: 202240 3944.8019 20499.8981 14754.1912 251.1105 -202888.4525 2783.1615 128.3985 0.0000 51828.3267 -108698.5640 297.8581 -160526.8908 -108338.1939 298.2673 -284.3161 -254.5324 764665.8943 -50.7283 -50.8148 PRESSURE: 202280 -137.25 65.9477 79.6949 145.822 -223.366 -187.028 206.485 -216.602 478.415 GPRESSURE: 202280 -105.786 11.5956 138.784 198.825 -160.839 -251.151 215.947 -168.25 454.92 PRESSAVG: 202280 77.5345 -102.046 -47.4032 -22.9547 77.0209 15.8804 72.7916 -32.7293 28.9719 GPRESSAVG: 202280 76.47 -93.2594 -46.7826 -31.988 77.0185 16.7413 85.8384 -49.129 31.6211 TIMING: 202280 CPU: 639.28, 0.0031006/step Wall: 639.28, 0.0031006/step, 0.25642 hours remaining, 238.453125 MB of memory in use. ENERGY: 202280 3962.4954 20559.9897 14772.4118 251.3627 -203024.9875 2902.5213 122.9122 0.0000 51855.7047 -108597.5895 298.0154 -160453.2943 -108249.8358 298.0262 39.2663 62.7649 763752.1628 61.1758 61.7032 PRESSURE: 202320 42.5057 149.084 -35.0439 215.586 -472.117 140.98 62.592 126.849 70.5315 GPRESSURE: 202320 70.1887 209.152 -73.567 259.844 -431.14 142.942 77.6391 94.5671 88.071 PRESSAVG: 202320 -11.5549 11.2888 -8.2618 89.7075 -71.9704 -28.1255 108.054 -52.127 -87.7712 GPRESSAVG: 202320 -13.8241 11.6749 0.540332 92.4633 -68.6673 -30.3201 99.8107 -51.8286 -88.817 TIMING: 202320 CPU: 639.404, 0.00310548/step Wall: 639.404, 0.00310548/step, 0.256789 hours remaining, 238.453125 MB of memory in use. ENERGY: 202320 3993.1832 20460.3584 14773.8321 240.9262 -202981.8377 2799.0339 121.4408 0.0000 51970.5845 -108622.4785 298.6757 -160593.0629 -108260.2183 298.3133 -119.6933 -90.9599 764915.5504 -57.0989 -57.1028 PRESSURE: 202360 -194.735 39.5349 307.354 75.4614 -178.186 -145.821 310.101 -177.214 -141.128 GPRESSURE: 202360 -115.446 -91.7278 356.03 189.301 -170.712 -163.202 194.351 -144.108 -157.988 PRESSAVG: 202360 172.98 -37.2902 -17.685 12.7085 -95.1679 -60.6487 31.3077 -84.0239 11.0405 GPRESSAVG: 202360 171.943 -45.149 -26.543 12.8458 -98.8623 -57.8504 24.206 -83.9466 15.9362 TIMING: 202360 CPU: 639.528, 0.00310407/step Wall: 639.528, 0.00310407/step, 0.256638 hours remaining, 238.453125 MB of memory in use. ENERGY: 202360 3878.0428 20535.2769 14765.4482 265.6229 -203128.7088 2963.2257 117.5605 0.0000 51846.4174 -108757.1145 297.9621 -160603.5320 -108388.2038 298.1994 -171.3495 -148.0488 765684.0576 29.6175 29.6722 PRESSURE: 202400 -66.6984 -213.12 60.3905 -144.898 -374.352 -1.13156 -30.6246 59.4415 90.2471 GPRESSURE: 202400 -141.895 -201.595 28.2296 -161.382 -268.577 -73.781 -78.0744 220.295 138.851 PRESSAVG: 202400 13.2044 -72.2332 -38.9602 -24.5447 -87.6552 -52.4143 -93.2628 -28.0713 -19.9989 GPRESSAVG: 202400 16.3247 -66.5461 -31.8835 -26.6427 -85.9317 -61.207 -79.4647 -21.2711 -24.5601 TIMING: 202400 CPU: 639.653, 0.00311145/step Wall: 639.653, 0.00311145/step, 0.257213 hours remaining, 238.453125 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: 202400 3911.7910 20493.7673 14764.6057 252.0000 -203114.6707 2947.0806 114.2139 0.0000 51957.6666 -108673.5455 298.6014 -160631.2122 -108312.3138 298.2089 -116.9344 -90.5406 766681.7423 -31.4832 -31.3890 PRESSURE: 202440 132.244 -63.8707 43.8455 -16.5747 -88.9115 -43.7411 -41.0231 46.3665 -194.98 GPRESSURE: 202440 130.457 -4.05257 63.1425 -11.9023 -27.2991 46.0614 24.334 -15.2186 -172.198 PRESSAVG: 202440 10.5072 -169.909 120.867 -108.987 27.8352 -63.3008 22.4631 15.2697 -29.6135 GPRESSAVG: 202440 12.2458 -172.207 119.05 -105.313 27.5442 -55.0272 18.751 15.5937 -32.053 TIMING: 202440 CPU: 639.776, 0.0030778/step Wall: 639.776, 0.0030778/step, 0.254397 hours remaining, 238.453125 MB of memory in use. ENERGY: 202440 3976.9457 20480.3626 14894.1859 246.5822 -203087.6823 2973.9824 115.9895 0.0000 51737.4992 -108662.1347 297.3361 -160399.6339 -108305.8346 298.2215 -50.5492 -23.0134 765853.1339 2.9096 2.5790 PRESSURE: 202480 179.551 -249.002 -5.0886 -245.331 280.88 -170.939 -31.2036 -88.196 259.004 GPRESSURE: 202480 200.81 -392.338 30.6806 -175.936 391.733 -173.066 -85.1365 -14.0539 211.525 PRESSAVG: 202480 -29.5381 -34.6554 -54.6882 -2.63306 -7.99162 -10.7808 -100.328 76.3089 40.397 GPRESSAVG: 202480 -30.385 -28.3093 -52.8425 -1.23898 -10.1663 -15.0841 -94.4864 70.7693 44.1499 TIMING: 202480 CPU: 639.9, 0.00310508/step Wall: 639.9, 0.00310508/step, 0.256618 hours remaining, 238.453125 MB of memory in use. ENERGY: 202480 3937.9278 20476.6756 14771.6449 240.2232 -203263.8430 3194.3885 106.6068 0.0000 51828.7006 -108707.6755 297.8603 -160536.3761 -108336.4975 297.6465 239.8116 268.0227 764602.4181 0.9558 1.1996 PRESSURE: 202520 -103.869 -173.634 182.876 -197.563 164.986 -43.5962 202.661 94.5751 -6.96044 GPRESSURE: 202520 -89.9536 -127.126 160.456 -198.196 214.666 -67.7766 200.687 110.092 10.3182 PRESSAVG: 202520 -162.499 -0.302225 -11.4463 -17.3585 18.8789 4.60661 -10.0992 111.831 26.6201 GPRESSAVG: 202520 -162.086 -13.5451 -26.8896 -11.8447 18.4898 4.59577 -12.6028 117.703 26.9207 TIMING: 202520 CPU: 640.024, 0.0030931/step Wall: 640.024, 0.0030931/step, 0.255593 hours remaining, 238.453125 MB of memory in use. ENERGY: 202520 3965.2254 20503.2737 14721.1963 261.1696 -202918.6247 2922.7219 122.8982 0.0000 51784.9579 -108637.1817 297.6089 -160422.1396 -108283.7710 297.7849 18.0522 45.0104 765819.5006 -39.0001 -38.8919 PRESSURE: 202560 245.366 162.629 -141.144 132.095 95.095 150.844 -78.4073 201.609 -110.19 GPRESSURE: 202560 339.992 268.217 -94.7907 60.3198 132.1 125.203 -9.33357 140.885 -147.195 PRESSAVG: 202560 -53.2963 25.4206 15.9212 -7.50913 -64.9578 -93.8278 53.4075 11.4441 -42.1902 GPRESSAVG: 202560 -54.4877 34.2239 34.3798 -23.7427 -58.9138 -105.407 44.8171 12.8722 -45.441 TIMING: 202560 CPU: 640.148, 0.00309955/step Wall: 640.148, 0.00309955/step, 0.256091 hours remaining, 238.453125 MB of memory in use. ENERGY: 202560 3917.3769 20496.9586 14779.7024 252.8049 -203152.9936 3084.6117 114.7173 0.0000 51854.9537 -108651.8680 298.0111 -160506.8217 -108280.9889 297.6093 76.7571 108.2991 765660.2272 -53.4814 -52.9475 PRESSURE: 202600 100.262 -40.3643 -317.51 -68.673 226.208 67.2378 -234.143 32.5882 219.994 GPRESSURE: 202600 36.0576 -27.7543 -309.395 -87.5808 345.026 124.592 -184.608 -73.9135 257.329 PRESSAVG: 202600 -37.5625 111.511 -102.751 77.8597 40.1231 102.118 -30.0309 101.15 1.02463 GPRESSAVG: 202600 -36.3427 110.756 -111.348 86.8413 39.6289 115.838 -25.7132 98.1224 -0.213321 TIMING: 202600 CPU: 640.271, 0.00308509/step Wall: 640.271, 0.00308509/step, 0.254863 hours remaining, 238.453125 MB of memory in use. ENERGY: 202600 3927.8874 20532.2309 14752.5102 245.6417 -203094.1240 2988.3831 122.7183 0.0000 51871.4235 -108653.3290 298.1058 -160524.7526 -108295.8893 298.0823 182.1546 212.8040 765536.9205 1.1951 1.0243 PRESSURE: 202640 -410.36 -5.24907 -42.994 1.74659 26.3889 -27.9288 48.8363 -151.559 -62.5999 GPRESSURE: 202640 -294.645 71.7993 -89.0843 52.1548 -89.6357 -41.2546 32.5197 -110.515 12.8955 PRESSAVG: 202640 -26.2707 -19.7432 -124.373 -27.2078 -14.1572 89.8511 -35.8715 9.0744 -1.77764 GPRESSAVG: 202640 -20.2097 -17.7832 -127.673 -22.461 -28.7885 79.9319 -36.2906 8.67833 5.85666 TIMING: 202640 CPU: 640.394, 0.00306927/step Wall: 640.394, 0.00306926/step, 0.253521 hours remaining, 238.453125 MB of memory in use. ENERGY: 202640 4018.6166 20682.0506 14741.9680 257.2125 -202898.1729 2723.3881 120.4363 0.0000 51702.7964 -108651.7045 297.1367 -160354.5009 -108290.3717 298.3162 -148.8569 -123.7952 765363.1437 -14.0685 -14.3805 PRESSURE: 202680 -31.2703 19.6067 -45.4716 67.1471 134.58 -51.3384 14.8354 -226.142 -66.7663 GPRESSURE: 202680 -62.4147 56.197 -3.90052 8.63001 176.816 -46.6534 26.7963 -242.458 12.9753 PRESSAVG: 202680 44.9963 1.8772 -111.236 29.1648 15.9062 46.6636 -25.3705 -101.513 36.4184 GPRESSAVG: 202680 35.6834 -4.73118 -115.256 29.495 27.1054 48.7566 -26.0715 -91.3367 35.273 TIMING: 202680 CPU: 640.518, 0.00309664/step Wall: 640.518, 0.00309664/step, 0.255748 hours remaining, 238.453125 MB of memory in use. ENERGY: 202680 3945.2667 20408.2094 14736.3215 222.4604 -203097.9857 3162.3609 120.6792 0.0000 51937.1586 -108565.5290 298.4836 -160502.6875 -108195.2765 298.0774 12.1812 42.4590 765179.0950 32.4403 32.6873 PRESSURE: 202720 -3.18713 30.099 97.6975 109.548 -83.6633 77.7845 102.36 -90.9392 55.2576 GPRESSURE: 202720 -3.62192 96.0301 117.746 282.832 -18.1133 118.624 -17.016 -207.303 83.1959 PRESSAVG: 202720 -23.4057 -45.0517 -15.0668 23.4661 -7.97798 27.0648 17.1436 -143.203 -20.0099 GPRESSAVG: 202720 -25.0247 -47.3055 -9.06296 29.796 -9.16303 20.3078 19.0192 -144.815 -18.2319 TIMING: 202720 CPU: 640.641, 0.00308235/step Wall: 640.641, 0.00308235/step, 0.254533 hours remaining, 238.453125 MB of memory in use. ENERGY: 202720 3955.9002 20529.9700 14746.5955 231.2116 -203186.5274 3096.1455 118.5612 0.0000 51894.4171 -108613.7263 298.2379 -160508.1434 -108254.4648 298.7322 -10.5309 20.4869 763801.1945 -17.1312 -17.4732 PRESSURE: 202760 -31.0345 180.203 -232.227 267.973 -178.632 -277.858 -244.543 -355.243 -377.569 GPRESSURE: 202760 -20.0146 80.6502 -196.66 216.288 -142.695 -267.996 -219.662 -315.513 -363.019 PRESSAVG: 202760 99.0198 0.175281 -12.7645 91.6433 -52.8223 -95.5394 -16.08 -227.863 -33.6471 GPRESSAVG: 202760 105.53 -1.09983 -12.8748 86.7439 -52.0901 -84.7223 -12.7802 -225.044 -41.4548 TIMING: 202760 CPU: 640.765, 0.00309421/step Wall: 640.765, 0.00309421/step, 0.255479 hours remaining, 238.453125 MB of memory in use. ENERGY: 202760 3933.5060 20524.8342 14696.0445 235.3348 -203059.6013 2986.4778 113.2556 0.0000 52044.7542 -108525.3942 299.1019 -160570.1484 -108155.4504 298.5056 -195.7451 -175.2430 764695.2942 4.1835 3.9951 PRESSURE: 202800 388.839 -134.768 197.32 -106.464 -74.3896 -332.821 193.483 -256.049 -187.411 GPRESSURE: 202800 351.824 -31.5329 164.133 -92.0128 -61.332 -367.637 53.507 -278.358 -111.678 PRESSAVG: 202800 134.677 -92.9235 -82.9328 -35.9272 -117.063 -113.565 -96.7338 -108.24 -47.0346 GPRESSAVG: 202800 133.885 -86.8989 -87.6877 -35.2282 -116.964 -116.525 -96.8018 -119.441 -44.622 TIMING: 202800 CPU: 640.889, 0.0030939/step Wall: 640.889, 0.0030939/step, 0.255419 hours remaining, 238.453125 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: 202800 3952.9373 20607.7573 14753.1769 248.4824 -203153.5370 3065.0225 105.9906 0.0000 51904.5257 -108515.6441 298.2960 -160420.1699 -108155.3726 298.7706 42.3461 59.6044 764556.3248 -9.8069 -9.2339 PRESSURE: 202840 107.86 205.001 -207.669 166.147 44.2218 6.30343 -163.97 136.829 -138.214 GPRESSURE: 202840 141.715 106.827 -264.265 112.489 47.7139 7.42983 -40.1631 196.21 -73.0411 PRESSAVG: 202840 138.94 8.20864 -7.67206 1.65291 -55.5764 -112.252 17.4036 7.19294 29.5595 GPRESSAVG: 202840 133.202 16.5237 -2.18624 -0.440744 -51.9829 -110.911 12.8541 7.20994 32.8369 TIMING: 202840 CPU: 641.011, 0.00306562/step Wall: 641.011, 0.00306561/step, 0.253049 hours remaining, 238.453125 MB of memory in use. ENERGY: 202840 3970.9608 20625.1312 14677.6684 258.0946 -202943.5813 2794.5334 110.5863 0.0000 51965.6359 -108540.9707 298.6472 -160506.6066 -108183.4404 299.0622 4.6226 38.7960 765166.4950 37.6410 38.0187 PRESSURE: 202880 -237.005 219.657 23.7487 167.754 -265.907 -86.4628 29.2718 -43.6304 213.089 GPRESSURE: 202880 -202.253 125.168 37.972 211.468 -263.495 -61.7713 22.5501 -254.514 264.962 PRESSAVG: 202880 -70.7401 52.5092 -103.338 5.10603 80.2354 -131.043 -88.3621 -39.98 50.5606 GPRESSAVG: 202880 -65.2225 38.8659 -104.036 3.05361 78.1191 -134.591 -90.0927 -40.1428 48.2822 TIMING: 202880 CPU: 641.135, 0.00308191/step Wall: 641.135, 0.00308191/step, 0.25436 hours remaining, 238.453125 MB of memory in use. ENERGY: 202880 4000.0851 20560.7314 14769.1934 249.9415 -203013.1307 2924.0841 114.4619 0.0000 51831.8879 -108562.7454 297.8786 -160394.6333 -108203.1895 298.6968 -96.6076 -66.9286 765656.0768 20.0186 20.3930 PRESSURE: 202920 -251.833 159.913 35.5505 105.861 -31.8037 -334.994 34.7046 -370.193 -274.239 GPRESSURE: 202920 -150.455 231.355 -16.8299 20.9847 -60.9754 -305.641 -68.2584 -294.827 -285.894 PRESSAVG: 202920 -24.2255 69.5369 37.6329 7.39791 -89.8636 -182.445 52.7159 -179.513 53.4941 GPRESSAVG: 202920 -21.8603 75.1875 33.3388 12.5198 -94.5361 -178.936 51.7766 -177.358 55.1459 TIMING: 202920 CPU: 641.258, 0.00307151/step Wall: 641.258, 0.00307151/step, 0.253468 hours remaining, 238.453125 MB of memory in use. ENERGY: 202920 3980.5144 20541.7640 14774.2790 234.8239 -202890.0835 2787.8066 122.3271 0.0000 51749.9792 -108698.5893 297.4078 -160448.5685 -108333.5759 298.9136 -185.9585 -165.7748 766031.1651 -20.1984 -20.4168 PRESSURE: 202960 -43.5992 -153.702 181.259 -117.656 115.436 20.5788 114.153 -57.5975 -318.939 GPRESSURE: 202960 -3.2743 -114.484 278.586 -71.6829 96.0629 9.129 63.617 -12.1088 -256.038 PRESSAVG: 202960 -67.2297 35.3622 77.6454 26.7097 85.028 15.981 44.0349 -39.1228 -100.125 GPRESSAVG: 202960 -70.5167 46.4992 78.6744 16.2319 90.5736 20.5956 54.6531 -35.6355 -102.296 TIMING: 202960 CPU: 641.381, 0.00308042/step Wall: 641.381, 0.00308042/step, 0.254169 hours remaining, 238.453125 MB of memory in use. ENERGY: 202960 3985.8962 20360.5300 14716.6387 238.9136 -203387.4111 3184.4256 118.9711 0.0000 52098.0832 -108683.9527 299.4084 -160782.0359 -108325.6072 299.1879 -82.3673 -54.4164 765406.6818 -27.4422 -27.4131 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 319.747 -107.317 15.4945 -51.9048 -175.736 21.6159 -22.9903 -104.578 106.892 GPRESSURE: 203000 240.272 -141.28 -48.3481 47.9387 -62.238 -23.1346 28.8807 -126.861 138.922 PRESSAVG: 203000 32.5882 7.89187 188.304 63.5919 70.0162 47.676 127.568 -66.9726 78.2611 GPRESSAVG: 203000 29.384 -3.27878 196.989 65.1216 71.6798 41.7828 118.709 -77.3606 81.1449 TIMING: 203000 CPU: 641.637, 0.00641825/step Wall: 641.637, 0.00641825/step, 0.529506 hours remaining, 238.453125 MB of memory in use. ENERGY: 203000 3965.4101 20504.9271 14767.3396 240.0186 -203644.1795 3559.2334 116.8503 0.0000 51733.9860 -108756.4143 297.3159 -160490.4003 -108395.5587 298.1329 83.6344 105.6521 765187.5906 60.2885 60.7362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 203000 PRESSURE: 203040 56.5922 -149.531 95.905 -100.79 234.409 44.4264 187.001 -28.8784 -20.9828 GPRESSURE: 203040 145.604 -169.424 73.2346 -266.583 246.808 74.5568 121.85 -132.957 -33.3315 PRESSAVG: 203040 91.5167 -127.749 3.68343 -75.8689 -24.79 100.869 41.5882 6.2385 -30.9782 GPRESSAVG: 203040 95.8352 -132.97 -6.73697 -78.3073 -26.263 107.646 38.5751 25.7809 -34.4782 TIMING: 203040 CPU: 641.781, 0.00359876/step Wall: 641.781, 0.00359875/step, 0.296857 hours remaining, 238.453125 MB of memory in use. ENERGY: 203040 3928.7944 20411.5105 14776.8972 237.6358 -203090.6706 2980.8438 110.5122 0.0000 51913.8770 -108730.5997 298.3498 -160644.4767 -108362.3259 297.9049 90.0062 119.6935 765017.0002 11.9162 11.6980 PRESSURE: 203080 174.76 59.2024 -133.426 99.2927 -24.2605 24.3869 -15.4147 -64.5589 273.735 GPRESSURE: 203080 149.421 101.499 -81.3174 3.15689 58.8829 -40.0113 -70.0107 -62.8006 292.492 PRESSAVG: 203080 9.271 14.9128 -27.5691 58.9665 -79.4358 96.6063 78.9742 -3.48887 7.80484 GPRESSAVG: 203080 11.1346 26.7361 -24.8831 65.6982 -81.8179 88.1653 89.4315 -19.3475 9.47846 TIMING: 203080 CPU: 641.905, 0.00308648/step Wall: 641.905, 0.00308648/step, 0.254566 hours remaining, 238.453125 MB of memory in use. ENERGY: 203080 3943.2609 20459.2759 14722.6326 229.8974 -202989.8493 2835.8417 118.5403 0.0000 51936.2032 -108744.1973 298.4781 -160680.4006 -108378.0860 298.0439 141.4117 166.9319 764745.3059 -20.7866 -20.4016 PRESSURE: 203120 77.3153 17.028 26.9047 31.8456 267.513 -80.7717 88.9688 -126.787 244.72 GPRESSURE: 203120 60.307 -9.63584 96.0839 51.5059 294.238 -12.1431 -39.009 -121.001 295.229 PRESSAVG: 203120 -33.4986 -15.3124 -70.7157 16.0074 41.5568 40.8491 22.4929 -24.5932 8.14344 GPRESSAVG: 203120 -35.6599 -21.0711 -67.5438 18.035 41.0584 38.2841 11.8713 -15.6957 9.4448 TIMING: 203120 CPU: 642.028, 0.00307158/step Wall: 642.028, 0.00307158/step, 0.253303 hours remaining, 238.453125 MB of memory in use. ENERGY: 203120 3927.3807 20610.9153 14732.8380 230.7259 -203198.0784 3012.8842 114.5042 0.0000 51859.2632 -108709.5671 298.0359 -160568.8302 -108344.2630 297.8895 196.5162 216.5914 764365.5374 5.4005 4.9478 PRESSURE: 203160 -139.018 12.7618 -40.712 20.6826 -96.2829 124.512 -2.56685 133.705 205.159 GPRESSURE: 203160 -196.696 -86.3311 -79.738 50.809 2.91706 83.4783 53.3693 40.8959 235.664 PRESSAVG: 203160 -23.1523 67.5801 18.435 81.81 89.8947 135.066 65.6078 129.192 -16.5026 GPRESSAVG: 203160 -22.6486 56.7765 18.9618 76.3183 92.6085 138.806 71.8363 125.305 -19.0142 TIMING: 203160 CPU: 642.152, 0.00310001/step Wall: 642.152, 0.00310001/step, 0.255613 hours remaining, 238.453125 MB of memory in use. ENERGY: 203160 3988.1527 20631.7727 14708.5541 252.4113 -203676.8034 3417.4306 117.5063 0.0000 51872.0443 -108688.9313 298.1094 -160560.9756 -108336.8091 298.1554 -10.0474 13.9617 764889.9354 16.7466 16.9819 PRESSURE: 203200 -501.3 29.7642 -33.9153 36.7476 -228.054 -145.049 -43.5949 -76.2248 -327.691 GPRESSURE: 203200 -484.092 47.836 27.976 86.6039 -198.717 -27.3553 -4.29581 -30.5303 -305.371 PRESSAVG: 203200 -101.069 -3.90705 60.4578 1.8341 153.071 -7.14842 65.6844 31.8201 52.7972 GPRESSAVG: 203200 -97.2605 7.05873 59.9658 14.991 146.676 -5.84176 64.6898 34.8573 55.1897 TIMING: 203200 CPU: 642.276, 0.00310455/step Wall: 642.276, 0.00310455/step, 0.255953 hours remaining, 238.453125 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: 203200 3904.6667 20477.5572 14716.9710 253.9708 -202672.0210 2691.2063 127.8532 0.0000 51868.5199 -108631.2758 298.0891 -160499.7957 -108270.5829 298.4950 -352.3481 -329.3935 766427.2684 34.9332 34.8685 PRESSURE: 203240 -226.344 -149.918 231.141 -158.124 -120.632 97.5342 208.761 136.572 123.474 GPRESSURE: 203240 -51.6744 -167.528 286.906 -81.9992 -116.049 31.6062 88.3911 80.7648 44.3312 PRESSAVG: 203240 72.4351 -48.0459 67.7958 -47.7094 -13.001 13.085 59.7024 78.9403 -20.4781 GPRESSAVG: 203240 62.8857 -54.5447 64.8476 -58.0649 -2.63319 5.61967 69.15 77.3888 -21.6173 TIMING: 203240 CPU: 642.4, 0.00308973/step Wall: 642.4, 0.00308973/step, 0.254696 hours remaining, 238.453125 MB of memory in use. ENERGY: 203240 3997.6318 20435.5886 14648.4187 257.5220 -203201.9621 3093.0978 131.1853 0.0000 51936.9409 -108701.5770 298.4823 -160638.5179 -108342.1340 298.4335 -74.5010 -41.1306 765706.5172 12.9854 12.8784 PRESSURE: 203280 -556.759 -232.899 135.925 -225.406 113.04 -124.102 62.4781 -57.9332 175.322 GPRESSURE: 203280 -470.154 -252.464 100.862 -209.677 81.195 -125.461 48.4081 -91.0877 195.781 PRESSAVG: 203280 92.3568 -126.324 190.369 -131.256 146.089 -42.8928 140.005 9.51688 48.916 GPRESSAVG: 203280 105.135 -115.764 201.326 -129.885 137.051 -41.8399 123.708 9.6839 45.1276 TIMING: 203280 CPU: 642.523, 0.0030915/step Wall: 642.523, 0.0030915/step, 0.254808 hours remaining, 238.453125 MB of memory in use. ENERGY: 203280 3969.4283 20433.4135 14749.2533 229.2074 -203238.0129 3278.9272 123.6804 0.0000 51784.0907 -108670.0120 297.6039 -160454.1027 -108308.0942 299.6450 -89.4655 -64.3925 764248.4798 95.7871 95.7711 PRESSURE: 203320 -381.124 -62.439 -57.4867 -17.4372 -191.569 89.1038 -172.576 102.866 -668.5 GPRESSURE: 203320 -246.83 -38.5648 -44.3972 2.97697 -210.552 66.9337 -107.435 101.125 -713.039 PRESSAVG: 203320 -143.377 -148.212 -22.699 -118.428 1.30347 32.6691 -114.776 57.7937 -36.9197 GPRESSAVG: 203320 -149.477 -151.777 -20.3748 -125.93 5.91334 44.2008 -102.246 57.1948 -35.3678 TIMING: 203320 CPU: 642.648, 0.00311102/step Wall: 642.648, 0.00311102/step, 0.256383 hours remaining, 238.453125 MB of memory in use. ENERGY: 203320 3984.9150 20369.0189 14772.1128 242.4180 -203046.0615 2879.8015 116.8955 0.0000 52118.9755 -108561.9243 299.5285 -160680.8998 -108199.9327 298.8780 -413.7312 -390.1403 765638.8322 -59.6645 -59.6438 PRESSURE: 203360 -29.7891 97.8371 57.9404 163.405 -502.538 -182.275 -19.1958 -174.679 -239.168 GPRESSURE: 203360 -42.7652 80.4473 63.2799 153.023 -493.234 -331.095 -40.5513 -113.919 -163.479 PRESSAVG: 203360 -62.7458 38.6584 10.7948 91.8292 -95.2867 -44.4339 -92.6274 -38.3408 -39.6566 GPRESSAVG: 203360 -62.8113 38.633 7.76749 91.3713 -99.848 -57.9296 -93.6028 -46.0654 -35.2168 TIMING: 203360 CPU: 642.772, 0.00310182/step Wall: 642.772, 0.00310182/step, 0.25559 hours remaining, 238.453125 MB of memory in use. ENERGY: 203360 3911.0368 20515.3852 14793.6386 256.5910 -203273.5053 3036.2833 123.7816 0.0000 52076.5294 -108560.2592 299.2845 -160636.7887 -108206.4548 299.2528 -257.1652 -233.1593 765418.2070 -65.8964 -65.9587 PRESSURE: 203400 -103.263 -104.866 70.768 -47.9728 -432.5 -139.367 -16.013 -143.583 -136.866 GPRESSURE: 203400 -25.3041 -56.5457 52.8741 -108.164 -375.531 12.6543 -49.4844 -102.343 -201.418 PRESSAVG: 203400 77.1941 10.599 121.292 73.3142 -113.439 -14.8726 42.5363 -13.8782 87.6318 GPRESSAVG: 203400 76.2489 3.80219 118.385 75.9399 -110.52 -9.66115 33.2398 4.00257 83.503 TIMING: 203400 CPU: 642.895, 0.00309447/step Wall: 642.895, 0.00309448/step, 0.25495 hours remaining, 238.453125 MB of memory in use. ENERGY: 203400 3932.0889 20434.2154 14789.3666 240.1833 -203255.8131 3234.8947 117.7243 0.0000 52056.0874 -108451.2525 299.1670 -160507.3399 -108079.7228 298.8039 -224.2097 -200.7511 765510.5304 17.1288 16.4106 PRESSURE: 203440 -161.021 55.2019 135.698 83.0182 -114.111 84.4096 124.129 76.7878 -176.165 GPRESSURE: 203440 -115.151 130.111 224.355 63.4212 -92.2486 15.9822 130.896 38.5384 -161.656 PRESSAVG: 203440 -119.028 -40.6015 78.069 2.53937 -12.6399 19.483 30.6414 7.98829 -34.1239 GPRESSAVG: 203440 -115.601 -27.7317 79.7977 5.01501 -8.89181 18.1766 29.9049 -11.327 -40.1276 TIMING: 203440 CPU: 643.019, 0.00309265/step Wall: 643.019, 0.00309265/step, 0.254766 hours remaining, 238.453125 MB of memory in use. ENERGY: 203440 4019.4181 20493.1567 14735.5726 260.4281 -203229.3819 3097.5461 116.4441 0.0000 52065.0449 -108441.7714 299.2185 -160506.8163 -108087.6187 299.1634 -150.4324 -123.0184 765769.3679 -55.2639 -54.8733 PRESSURE: 203480 -92.8314 184.858 -315.381 206.673 72.6713 12.3442 -263.492 14.7015 -62.9627 GPRESSURE: 203480 -59.1881 246.755 -375.995 171.941 123.448 51.6683 -183.758 11.6691 -74.4007 PRESSAVG: 203480 -2.49267 35.47 -79.814 61.372 0.22711 17.2541 -62.6955 7.97608 -69.3332 GPRESSAVG: 203480 -7.76424 34.4545 -76.479 55.3306 -0.257224 27.2292 -54.2642 8.91391 -64.4122 TIMING: 203480 CPU: 643.143, 0.00310334/step Wall: 643.143, 0.00310334/step, 0.255611 hours remaining, 238.453125 MB of memory in use. ENERGY: 203480 3997.2014 20522.1136 14704.5923 256.0044 -203050.8930 3029.4604 122.7984 0.0000 51895.9681 -108522.7544 298.2468 -160418.7225 -108159.2722 298.9089 -27.7076 -3.3803 766839.5870 -23.8663 -24.1445 PRESSURE: 203520 23.3081 -205.438 -67.0348 -212.059 -142.75 -28.155 35.0498 -12.9903 183.545 GPRESSURE: 203520 42.7501 -163.748 23.3756 -191.577 -107.385 -146.451 -0.182581 -64.6576 200.767 PRESSAVG: 203520 12.1898 -44.5253 -88.3709 -36.3933 28.2794 49.7811 -2.34416 55.6547 24.6175 GPRESSAVG: 203520 13.5086 -50.7468 -96.6765 -33.9923 26.0325 45.3952 -4.57503 56.4523 25.9657 TIMING: 203520 CPU: 643.267, 0.00308524/step Wall: 643.267, 0.00308524/step, 0.254087 hours remaining, 238.453125 MB of memory in use. ENERGY: 203520 3915.0854 20509.9428 14792.7628 261.7775 -203264.7502 3175.5164 119.9274 0.0000 51888.6521 -108601.0857 298.2048 -160489.7378 -108245.4558 298.3166 21.3677 45.3772 765664.5039 21.6956 21.8356 PRESSURE: 203560 -172.602 188.262 -108.991 142.447 -166.441 -49.8322 6.08378 16.9932 227.229 GPRESSURE: 203560 -58.4001 80.8902 -111.731 218.752 -108.819 37.8275 -163.903 37.4429 144.228 PRESSAVG: 203560 -50.3242 3.27479 -126.991 -17.0646 1.49488 0.859214 -14.6408 42.0656 -9.20335 GPRESSAVG: 203560 -49.2145 2.626 -129.387 -10.8398 3.84445 -0.508443 -13.9201 49.44 -10.3555 TIMING: 203560 CPU: 643.39, 0.00308181/step Wall: 643.39, 0.00308181/step, 0.25377 hours remaining, 238.453125 MB of memory in use. ENERGY: 203560 3952.6082 20485.4113 14722.8520 258.6366 -203114.4288 3066.1537 118.8765 0.0000 52000.0326 -108509.8578 298.8449 -160509.8904 -108148.1118 297.9837 -37.2713 -7.6637 765682.6421 -19.3442 -18.5752 PRESSURE: 203600 -143.584 127.139 -188.201 39.2251 -52.8577 -92.2265 -121.227 38.6738 292.016 GPRESSURE: 203600 -48.8294 74.7688 -92.9837 58.183 -26.2966 -129.785 -227.863 -78.7978 243.395 PRESSAVG: 203600 49.0244 -44.6709 -154.773 -122.66 -32.9626 -43.9209 -64.2679 63.0282 -4.39116 GPRESSAVG: 203600 49.5579 -48.4242 -152.71 -120.915 -34.6092 -46.9526 -65.22 59.2161 -4.39805 TIMING: 203600 CPU: 643.513, 0.0030771/step Wall: 643.513, 0.0030771/step, 0.253348 hours remaining, 238.453125 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: 203600 4002.8871 20631.7736 14703.7307 277.4074 -203100.9398 3037.3662 113.6700 0.0000 51880.9665 -108453.1384 298.1606 -160334.1049 -108091.2752 298.7727 31.8581 56.0897 765545.3770 3.8902 3.5169 PRESSURE: 203640 -286.521 63.4335 -300.858 24.8071 -269.338 -318.808 -301.395 -205.957 -176.21 GPRESSURE: 203640 -275.506 185.051 -266.581 -44.0467 -239.104 -291.317 -252.281 -207.055 -150.685 PRESSAVG: 203640 54.0654 57.0752 -87.6856 -8.00623 -76.4132 -130.159 -55.3086 0.741348 -74.9847 GPRESSAVG: 203640 59.176 64.3967 -84.4291 -16.0288 -82.8459 -124.423 -53.5119 -6.60205 -71.5597 TIMING: 203640 CPU: 643.636, 0.00307222/step Wall: 643.636, 0.00307222/step, 0.252912 hours remaining, 238.453125 MB of memory in use. ENERGY: 203640 3984.0023 20616.6197 14713.2619 258.9134 -203089.8899 2805.4204 122.5935 0.0000 52115.5842 -108473.4944 299.5090 -160589.0786 -108125.1829 299.0189 -244.0230 -221.7650 765630.4552 -32.4442 -31.7432 PRESSURE: 203680 -340.554 -169.871 -28.6178 -126.81 -121.241 20.3138 -59.8355 66.4912 118.308 GPRESSURE: 203680 -354.999 -154.387 -24.4625 -138.539 -32.9185 6.95694 72.8063 99.9926 106.469 PRESSAVG: 203680 86.2593 11.6703 -41.2129 16.7437 -28.3322 -93.568 -59.4877 -14.2841 2.39168 GPRESSAVG: 203680 84.093 22.4478 -46.1024 12.9372 -22.8954 -95.4237 -57.5974 -13.5733 -1.60283 TIMING: 203680 CPU: 643.76, 0.00310127/step Wall: 643.76, 0.00310127/step, 0.255269 hours remaining, 238.453125 MB of memory in use. ENERGY: 203680 3935.5612 20484.6131 14796.0552 258.6002 -203156.5604 3002.8906 119.4622 0.0000 52054.8883 -108504.4897 299.1602 -160559.3779 -108146.6822 299.0372 -114.4956 -93.8161 765425.1819 20.1063 19.8649 PRESSURE: 203720 -26.9685 103.524 127.371 144.854 -280.044 81.7909 166.17 76.9732 37.6358 GPRESSURE: 203720 -74.0076 99.1464 5.55818 269.269 -176.706 128.818 143.825 27.018 78.5552 PRESSAVG: 203720 -105.587 17.4436 -6.51716 61.9931 -48.11 -65.1729 -3.26982 -42.5546 -13.9666 GPRESSAVG: 203720 -112.02 1.6661 -7.83235 72.7806 -45.4985 -68.6438 -1.80941 -32.5259 -8.73625 TIMING: 203720 CPU: 643.884, 0.00310271/step Wall: 643.884, 0.00310271/step, 0.255353 hours remaining, 238.453125 MB of memory in use. ENERGY: 203720 3905.5705 20516.7360 14771.7214 264.8941 -202761.1426 2904.3841 117.6074 0.0000 51758.7126 -108521.5166 297.4580 -160280.2291 -108154.1395 298.1930 -89.7923 -57.3860 765552.2019 -55.8879 -55.4184 PRESSURE: 203760 223.59 62.8083 -70.8196 97.6655 193.662 10.9534 14.8005 -56.9286 12.3488 GPRESSURE: 203760 238.752 21.5546 -67.4208 169.443 290.606 138.266 -29.1951 -147.849 -18.7505 PRESSAVG: 203760 49.9978 -9.04414 -36.7938 31.6522 -25.3153 53.0783 36.9869 20.4873 1.80872 GPRESSAVG: 203760 58.4438 5.03178 -35.7114 21.3387 -24.4175 57.1631 39.3825 20.5565 -10.2222 TIMING: 203760 CPU: 644.009, 0.00311434/step Wall: 644.009, 0.00311434/step, 0.256276 hours remaining, 238.453125 MB of memory in use. ENERGY: 203760 3938.0405 20484.9071 14673.7489 273.1066 -203244.5304 3037.2015 114.9881 0.0000 52216.4676 -108506.0700 300.0888 -160722.5376 -108139.5533 298.9141 143.2002 170.2027 764629.8720 8.8304 7.9347 PRESSURE: 203800 230.345 -222.919 -9.04076 -206.81 92.7053 -40.7324 44.6375 -104.867 159.244 GPRESSURE: 203800 236.489 -17.954 102.858 -246.249 124.775 4.0591 128.933 -126.078 211.546 PRESSAVG: 203800 38.7646 -0.348371 -29.9313 19.7871 -20.9263 138.73 52.9742 68.7195 16.812 GPRESSAVG: 203800 35.633 -3.32237 -24.9665 17.6588 -21.5562 138.03 44.5878 64.1871 23.5244 TIMING: 203800 CPU: 644.134, 0.00313918/step Wall: 644.134, 0.00313918/step, 0.258284 hours remaining, 238.453125 MB of memory in use. ENERGY: 203800 3920.8892 20291.3308 14677.3480 250.8736 -203033.4539 3189.7909 106.2175 0.0000 51962.8873 -108634.1165 298.6314 -160597.0038 -108276.2425 298.5789 160.7647 190.9366 764996.7774 11.5501 12.5338 PRESSURE: 203840 17.2416 301.284 -29.7284 287.561 -114.16 -41.6693 17.3619 -66.2059 -94.6394 GPRESSURE: 203840 69.4008 301.133 -32.5852 263.071 -45.9705 23.9227 2.73275 -68.771 -143.949 PRESSAVG: 203840 7.74756 80.4238 60.4627 88.2328 19.1846 79.9934 89.2063 29.0868 6.60181 GPRESSAVG: 203840 7.15991 72.7728 65.1677 96.6229 13.0885 80.0338 92.3459 17.2697 9.49209 TIMING: 203840 CPU: 644.258, 0.0030907/step Wall: 644.258, 0.0030907/step, 0.254261 hours remaining, 238.453125 MB of memory in use. ENERGY: 203840 4008.0225 20439.5654 14721.9196 255.6089 -203001.8904 3081.1771 112.9478 0.0000 51887.5630 -108495.0861 298.1985 -160382.6491 -108126.5795 297.8792 -63.8526 -40.1730 765539.4342 11.1780 9.9135 PRESSURE: 203880 -129.214 333.756 -244.16 285.312 -374.988 14.2729 -173.355 -37.1431 -222.46 GPRESSURE: 203880 -30.661 265.441 -260.815 261.972 -425.875 49.2103 -95.7427 -62.8201 -186.296 PRESSAVG: 203880 -9.87319 117.404 -42.4331 84.5014 -79.7741 -113.326 13.1788 -146.503 -20.915 GPRESSAVG: 203880 -10.1268 110.172 -54.1829 93.5687 -79.803 -110.605 24.7591 -125.954 -18.3728 TIMING: 203880 CPU: 644.381, 0.00308765/step Wall: 644.381, 0.00308765/step, 0.253976 hours remaining, 238.453125 MB of memory in use. ENERGY: 203880 4012.3884 20345.4055 14673.3853 251.0679 -202843.8111 3005.9468 116.5044 0.0000 52026.1898 -108412.9230 298.9952 -160439.1128 -108042.7669 298.0607 -242.2207 -214.2772 766846.0330 -36.8541 -36.1009 PRESSURE: 203920 13.9931 -144.096 -128.415 -169.47 75.6907 34.2544 -97.6473 -45.9082 -19.3531 GPRESSURE: 203920 71.7024 -133.495 -106.268 -126.272 155.43 92.6633 -112.205 15.0547 -104.113 PRESSAVG: 203920 78.0891 26.1745 -159.676 -19.3614 -72.6219 47.1057 -93.7064 -27.6063 85.9446 GPRESSAVG: 203920 83.0577 33.1852 -156.886 -26.1218 -69.0423 45.9068 -109.445 -35.8877 78.1466 TIMING: 203920 CPU: 644.506, 0.00310774/step Wall: 644.506, 0.00310774/step, 0.255594 hours remaining, 238.453125 MB of memory in use. ENERGY: 203920 3962.7080 20546.6950 14686.3926 256.0307 -203016.3324 3123.0751 113.7136 0.0000 51974.0760 -108353.6412 298.6957 -160327.7173 -107989.1976 299.5228 23.4436 41.0064 766467.9583 30.4706 30.7207 PRESSURE: 203960 328.152 282.057 21.025 286.576 -40.3238 -61.3967 36.0474 -81.0918 -47.3409 GPRESSURE: 203960 449.812 269.987 -12.5848 250.277 -84.1214 -57.7972 84.2262 -125.082 -44.8099 PRESSAVG: 203960 119.992 59.6824 52.0707 47.6862 -168.093 -7.5866 75.3458 -62.1711 -9.22818 GPRESSAVG: 203960 112.932 74.552 55.9025 40.784 -158.912 -9.5086 83.4358 -65.3424 -9.84175 TIMING: 203960 CPU: 644.629, 0.00307309/step Wall: 644.629, 0.00307309/step, 0.25271 hours remaining, 238.453125 MB of memory in use. ENERGY: 203960 3915.6952 20621.1071 14676.9676 234.2797 -203282.0836 3475.8206 119.2431 0.0000 51872.3650 -108366.6054 298.1112 -160238.9704 -108007.1498 298.4563 80.1624 106.9603 765572.4151 -19.1095 -18.6071 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: 204000 480.994 -4.77461 11.2346 34.0549 196.875 90.6005 -23.9173 81.9803 398.533 GPRESSURE: 204000 479.754 -36.3577 12.9751 81.5951 264.908 24.5329 -43.3954 62.5948 420.684 PRESSAVG: 204000 67.932 40.4006 -34.5759 62.2068 -142.69 66.1547 -53.1192 42.5621 77.7629 GPRESSAVG: 204000 69.2541 23.3982 -32.2186 68.4437 -148.057 64.2316 -65.6303 43.3466 81.9007 TIMING: 204000 CPU: 644.846, 0.00543923/step Wall: 644.846, 0.00543923/step, 0.447225 hours remaining, 238.578125 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: 204000 3899.9788 20555.3642 14754.7105 236.2377 -202903.6496 3248.1056 128.2187 0.0000 51632.0312 -108449.0028 296.7300 -160081.0340 -108096.3596 298.0399 358.8007 388.4486 765313.3213 1.0015 1.0325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 204000 PRESSURE: 204040 116.543 18.2429 218.534 78.698 259.854 26.3585 117.305 61.2364 362.793 GPRESSURE: 204040 189.136 48.9911 212.942 161.701 262.768 116.032 82.7022 28.3279 349.884 PRESSAVG: 204040 115.65 10.669 25.04 67.425 -83.5951 44.3413 -42.7793 67.7951 -1.24009 GPRESSAVG: 204040 119.274 23.2012 20.5181 65.2111 -89.692 42.0725 -31.6694 76.9394 1.57115 TIMING: 204040 CPU: 644.989, 0.00356992/step Wall: 644.989, 0.00356992/step, 0.293487 hours remaining, 238.578125 MB of memory in use. ENERGY: 204040 3920.5679 20476.2806 14754.9535 238.1391 -202915.5627 2866.2763 113.5019 0.0000 51983.2647 -108562.5786 298.7485 -160545.8432 -108204.8698 298.4958 246.3969 267.2628 765709.8120 10.2717 10.3842 PRESSURE: 204080 351.741 -1.44843 111.986 22.2958 -263.723 -174.257 -6.00183 -201.778 149.417 GPRESSURE: 204080 329.211 -44.8142 174.695 -35.6455 -164.57 -189.257 -66.9046 -207.515 153.894 PRESSAVG: 204080 114.583 26.9536 79.1378 69.3608 -208.255 -39.5015 -38.3125 -37.9879 57.3448 GPRESSAVG: 204080 110.822 13.4505 86.1853 72.8063 -204.941 -38.2174 -46.1681 -49.4791 58.7757 TIMING: 204080 CPU: 645.114, 0.00312603/step Wall: 645.114, 0.00312603/step, 0.256959 hours remaining, 238.578125 MB of memory in use. ENERGY: 204080 3908.6074 20507.1505 14730.2776 241.3764 -203120.4056 3201.2161 117.2517 0.0000 51904.5930 -108509.9331 298.2964 -160414.5260 -108150.6196 298.2614 79.1449 106.1784 766184.9896 -12.1093 -11.7810 PRESSURE: 204120 -43.5337 285.044 -39.797 270.645 -245.595 -65.5892 -180.544 -108.424 -628.487 GPRESSURE: 204120 16.6757 279.042 10.5731 317.567 -276.452 -79.6036 -169.173 -63.7259 -587.098 PRESSAVG: 204120 94.3552 27.2638 66.3211 26.2806 -90.7145 58.9635 -59.4675 31.6239 -38.6386 GPRESSAVG: 204120 95.9704 35.7331 65.5984 30.5095 -89.5867 57.9153 -54.3402 38.8701 -41.4582 TIMING: 204120 CPU: 645.239, 0.00311732/step Wall: 645.239, 0.00311732/step, 0.256209 hours remaining, 238.578125 MB of memory in use. ENERGY: 204120 4048.4466 20527.2658 14748.1003 248.0680 -203184.4093 3190.2904 122.2445 0.0000 51852.3012 -108447.6925 297.9959 -160299.9937 -108086.6028 298.6758 -305.8720 -282.2914 766290.3825 -11.6659 -11.6915 PRESSURE: 204160 -188.76 264.968 246.988 197.242 -143.119 -144.293 132.792 -241.97 -2.8446 GPRESSURE: 204160 -178.591 151.483 156.888 180.028 -62.7251 -170.541 156.772 -117.728 -13.202 PRESSAVG: 204160 4.46453 72.6348 162.081 32.8439 31.4433 -83.442 42.3974 -160.668 81.836 GPRESSAVG: 204160 5.0637 61.5856 155.149 31.3792 36.0679 -76.686 37.4002 -158.865 77.6309 TIMING: 204160 CPU: 645.363, 0.00309754/step Wall: 645.363, 0.00309754/step, 0.254549 hours remaining, 238.578125 MB of memory in use. ENERGY: 204160 4009.0907 20395.7229 14775.8294 271.8036 -203454.0001 3363.3064 117.9405 0.0000 51959.3495 -108560.9571 298.6111 -160520.3066 -108197.8871 298.5729 -111.5743 -84.8393 766606.4015 39.2480 39.5875 PRESSURE: 204200 -22.4344 -97.2642 14.2427 -159.085 229.036 11.0162 -56.5131 -117.908 102.493 GPRESSURE: 204200 50.3233 -37.6725 71.2565 -160.419 195.48 71.6938 -89.3903 -202.758 164.105 PRESSAVG: 204200 81.1863 -5.20795 132.054 -75.5227 -100.875 148.83 35.5015 17.4994 -93.0755 GPRESSAVG: 204200 78.4403 8.44548 139.581 -79.7837 -105.197 152.183 29.4632 4.49254 -86.8478 TIMING: 204200 CPU: 645.487, 0.00310136/step Wall: 645.487, 0.00310136/step, 0.254828 hours remaining, 238.578125 MB of memory in use. ENERGY: 204200 3984.6651 20490.9052 14713.0961 243.8335 -203015.4515 3086.1774 113.2782 0.0000 51873.1842 -108510.3119 298.1159 -160383.4960 -108150.6694 298.5073 103.0315 136.6362 767593.0418 -37.5881 -37.8681 PRESSURE: 204240 -22.3193 155.419 198.905 134.689 -148.131 61.4146 169.96 -22.3634 355.02 GPRESSURE: 204240 -60.836 117.033 113.605 -4.00773 -59.9531 73.9198 78.0535 -212.098 375.988 PRESSAVG: 204240 -180.673 68.5093 27.3384 27.3799 121.588 106.531 -34.5414 20.7353 -8.22094 GPRESSAVG: 204240 -184.974 54.4327 19.4084 27.3671 120.215 97.7499 -24.7647 31.6868 -2.91696 TIMING: 204240 CPU: 645.61, 0.00309347/step Wall: 645.61, 0.00309347/step, 0.254146 hours remaining, 238.578125 MB of memory in use. ENERGY: 204240 3916.8328 20561.6193 14653.8249 250.1885 -203215.5746 3020.5209 121.9973 0.0000 52131.8943 -108558.6967 299.6027 -160690.5910 -108195.6764 298.4494 61.5232 85.0663 766823.0984 -22.4352 -22.5587 PRESSURE: 204280 -52.0597 142.298 289.087 118.246 -662.249 19.6014 264.79 -81.3195 -322.142 GPRESSURE: 204280 -74.6916 197.111 277.245 193.957 -574.629 62.2975 307.313 -114.719 -310.902 PRESSAVG: 204280 29.722 24.7689 17.2301 5.98164 1.02076 66.1263 -6.65554 -31.8655 33.8201 GPRESSAVG: 204280 29.9093 26.2953 17.0251 9.31376 5.86688 63.9527 -7.55352 -40.3322 28.5595 TIMING: 204280 CPU: 645.734, 0.0030904/step Wall: 645.734, 0.0030904/step, 0.253859 hours remaining, 238.578125 MB of memory in use. ENERGY: 204280 4004.2063 20507.7667 14761.1084 241.5004 -203027.4179 2964.1265 120.3049 0.0000 51981.1568 -108447.2479 298.7364 -160428.4047 -108088.6931 298.7627 -345.4836 -320.0742 767219.9892 21.5209 21.4452 LDB: ============= START OF LOAD BALANCING ============== 658.929 LDB: ============== END OF LOAD BALANCING =============== 658.929 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 658.931 PRESSURE: 204320 70.684 250.763 -125.251 211.254 94.5455 174.338 -103.975 84.4134 190.688 GPRESSURE: 204320 119.216 165.583 -94.7625 183.985 102.98 160.564 -182.792 73.8816 211.7 PRESSAVG: 204320 -14.1233 103.898 77.2789 68.5219 -34.0857 23.2797 76.9986 -73.7591 25.8888 GPRESSAVG: 204320 -11.972 111.55 82.2875 72.5346 -36.5976 37.6677 74.0921 -67.4733 26.1684 TIMING: 204320 CPU: 645.86, 0.00314556/step Wall: 645.86, 0.00314556/step, 0.258355 hours remaining, 237.609375 MB of memory in use. ENERGY: 204320 3959.7098 20589.5325 14798.3957 251.7592 -203159.3595 2985.8369 124.4971 0.0000 51989.7179 -108459.9104 298.7856 -160449.6284 -108114.4250 299.0686 118.6391 144.6318 766411.7596 -7.4401 -7.4670 PRESSURE: 204360 61.5813 -37.2175 -85.1888 -120.549 174.974 -211.763 -9.17044 -216.86 -180.317 GPRESSURE: 204360 82.9787 -23.4076 4.75565 -81.6987 188.115 -240.959 -67.4399 -188.566 -121.276 PRESSAVG: 204360 -70.333 79.6115 -106.903 19.6882 -65.7103 -38.8743 -41.1463 -91.7126 -1.00642 GPRESSAVG: 204360 -63.7781 74.876 -115.011 14.5611 -76.0531 -52.3896 -34.3573 -92.0046 2.07324 TIMING: 204360 CPU: 645.984, 0.0031046/step Wall: 645.984, 0.0031046/step, 0.254956 hours remaining, 237.664062 MB of memory in use. ENERGY: 204360 3953.0110 20585.7490 14708.1474 246.3410 -203230.7614 3140.9751 122.7861 0.0000 52081.4340 -108392.3177 299.3127 -160473.7518 -108025.5948 298.4771 18.7461 49.9393 765610.4304 -45.6833 -45.9193 LDB: ============= START OF LOAD BALANCING ============== 659.24 LDB: Largest compute 7020 load 0.030831 is 15.7% of average load 0.195754 LDB: Average compute 0.004392 is 2.2% of average load 0.195754 LDB: TIME 659.244 LOAD: AVG 0.195754 MAX 0.216478 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.664 MB LDB: TIME 659.244 LOAD: AVG 0.195754 MAX 0.216478 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.773 MB LDB: TIME 659.244 LOAD: AVG 0.195754 MAX 0.216478 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.773 MB LDB: ============== END OF LOAD BALANCING =============== 659.246 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 659.251 PRESSURE: 204400 -223.17 149.62 -312.135 57.7032 24.1754 78.7073 -237.967 50.9891 13.0915 GPRESSURE: 204400 -177.319 104.693 -260.492 -10.7853 40.5886 148.969 -227.569 -17.4156 18.0657 PRESSAVG: 204400 -35.3728 108.186 -77.1155 19.709 -11.8008 -36.5587 -2.1768 -40.9904 9.07526 GPRESSAVG: 204400 -33.8061 111.533 -69.3835 23.9698 -8.0442 -18.9735 -16.33 -55.2186 4.59232 TIMING: 204400 CPU: 646.118, 0.00334235/step Wall: 646.118, 0.00334235/step, 0.274444 hours remaining, 236.328125 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: 204400 3962.3565 20506.4639 14790.8882 246.5823 -202878.5279 2966.9059 119.7076 0.0000 51882.7379 -108402.8855 298.1708 -160285.6234 -108055.4236 299.0520 -61.9678 -39.5550 766485.0943 -12.6995 -12.4193 PRESSURE: 204440 -162.434 -192.612 204.258 -227.621 -141.167 -83.4488 265.69 -153.701 42.2107 GPRESSURE: 204440 -126.868 -78.5347 100.684 -106.882 -66.8879 -118.917 205.778 -308.227 22.2739 PRESSAVG: 204440 -132.334 -2.74726 -106.409 -61.6663 -1.65608 27.1368 -39.2726 -21.0725 24.4057 GPRESSAVG: 204440 -139.662 -4.82252 -109.275 -60.9689 2.36283 13.2118 -36.8407 -10.6307 26.2546 TIMING: 204440 CPU: 646.242, 0.00310641/step Wall: 646.242, 0.00310641/step, 0.255036 hours remaining, 236.531250 MB of memory in use. ENERGY: 204440 3897.5112 20351.7505 14755.1087 269.2822 -202901.0282 2968.1925 118.4077 0.0000 52043.6678 -108497.1077 299.0957 -160540.7755 -108126.0561 298.0902 -87.1300 -57.1607 766446.2709 -36.5282 -37.0150 PRESSURE: 204480 -117.88 9.0072 -138.541 22.8495 -245.519 -35.2103 -53.4238 -88.909 -324.558 GPRESSURE: 204480 -41.6417 27.6742 -159.595 24.2317 -252.28 3.50369 71.6959 67.9516 -315.506 PRESSAVG: 204480 73.9319 9.25694 -141.78 -3.45079 55.287 -16.9223 -71.7153 -91.5474 18.4093 GPRESSAVG: 204480 74.8148 14.5974 -140.072 -3.88083 52.4025 -17.2613 -61.0914 -86.9676 21.3877 TIMING: 204480 CPU: 646.365, 0.00308482/step Wall: 646.365, 0.00308482/step, 0.25323 hours remaining, 236.531250 MB of memory in use. ENERGY: 204480 3958.1625 20578.0835 14712.0395 244.8530 -203147.4354 3044.6770 118.3498 0.0000 52018.6143 -108472.6559 298.9517 -160491.2702 -108110.3147 298.9994 -229.3188 -203.1425 766831.6754 49.2094 49.5350 PRESSURE: 204520 168.931 -69.8481 253.819 -32.5086 -312.317 -258.641 285.637 -247.633 -411.603 GPRESSURE: 204520 129.465 -91.6624 242.42 10.7923 -251.037 -297.708 203.491 -193.09 -337.898 PRESSAVG: 204520 113.178 60.0394 -23.1822 83.225 -25.5047 -11.7356 42.2765 -26.3493 -19.8236 GPRESSAVG: 204520 115.769 53.8299 -30.7901 76.1842 -26.3475 -19.6998 43.5165 -15.3792 -21.9427 TIMING: 204520 CPU: 646.49, 0.00312006/step Wall: 646.49, 0.00312006/step, 0.256088 hours remaining, 236.531250 MB of memory in use. ENERGY: 204520 3899.1502 20631.2192 14637.5973 263.8085 -202873.7209 3087.8058 121.1737 0.0000 51739.7435 -108493.2227 297.3490 -160232.9662 -108145.1733 298.2568 -184.9967 -153.1566 767336.8791 22.6165 22.4929 PRESSURE: 204560 -238.052 125.47 165.809 150.22 71.8394 70.9412 217.927 135.193 120.38 GPRESSURE: 204560 -103.774 37.6076 131.352 300.613 71.3121 190.452 226.059 59.8756 73.3572 PRESSAVG: 204560 -18.1025 13.7176 62.2943 44.6682 -28.0251 -19.5525 86.4792 14.9497 45.0798 GPRESSAVG: 204560 -23.3278 8.59396 63.0771 50.187 -20.9584 -12.543 73.7431 4.41857 43.7359 TIMING: 204560 CPU: 646.615, 0.00310853/step Wall: 646.615, 0.00310853/step, 0.255107 hours remaining, 236.531250 MB of memory in use. ENERGY: 204560 4014.5335 20258.7494 14722.6724 254.6809 -203275.8097 3558.4915 124.4423 0.0000 51878.9681 -108463.2717 298.1491 -160342.2398 -108102.4870 298.3899 -15.2777 13.6317 766899.5421 -0.3493 -0.1834 PRESSURE: 204600 298.721 -182.909 -41.9136 -156.132 45.6333 -129.668 -19.2097 -78.1454 154.643 GPRESSURE: 204600 319.163 -151.341 20.3253 -227.777 98.1172 -83.2092 5.1056 -6.29807 160.09 PRESSAVG: 204600 -50.7559 -11.5446 -139.331 14.7211 -23.5108 12.6502 -81.2422 79.7826 -50.4945 GPRESSAVG: 204600 -52.0969 -4.29045 -134.387 15.5208 -21.5226 21.5175 -69.8652 69.6826 -51.0848 TIMING: 204600 CPU: 646.74, 0.00314355/step Wall: 646.74, 0.00314355/step, 0.257946 hours remaining, 236.531250 MB of memory in use. ENERGY: 204600 3933.2548 20501.2132 14690.8763 234.4539 -203563.6309 3477.8105 114.7193 0.0000 52073.2717 -108538.0312 299.2658 -160611.3029 -108186.6268 298.4671 166.3325 192.4567 766512.4079 -41.5870 -41.5681 PRESSURE: 204640 55.5512 119.57 -8.34042 139.023 150.906 -16.7616 -26.8054 -58.1136 159.777 GPRESSURE: 204640 99.9985 155.716 -32.0329 31.8876 148.271 -23.0186 -3.86592 -84.6605 208.575 PRESSAVG: 204640 87.9642 32.6588 56.5557 57.7785 -35.733 -23.3103 47.9542 -16.4066 -1.20893 GPRESSAVG: 204640 93.5057 32.3446 53.7482 46.0569 -40.977 -24.1479 42.6934 -19.6975 -1.82701 TIMING: 204640 CPU: 646.863, 0.00307843/step Wall: 646.863, 0.00307843/step, 0.252568 hours remaining, 236.531250 MB of memory in use. ENERGY: 204640 3918.6134 20787.7058 14730.0484 256.9935 -203548.2403 3288.4768 116.3637 0.0000 51844.4918 -108605.5469 297.9510 -160450.0387 -108251.2744 298.6047 122.0782 152.2817 766871.8909 17.0074 16.9006 PRESSURE: 204680 77.4479 73.6532 243.473 120.512 -162.143 214.532 206.288 117.348 126.594 GPRESSURE: 204680 63.4971 57.1377 260.854 -8.0743 -106.41 183.14 90.5891 14.8761 159.099 PRESSAVG: 204680 1.62776 -88.3023 76.0746 -55.1753 46.0322 -10.8394 40.3139 -94.7035 -2.82185 GPRESSAVG: 204680 9.66181 -85.5928 81.0336 -56.7785 42.8893 -16.8618 39.5775 -80.0624 -7.3258 TIMING: 204680 CPU: 646.988, 0.00311411/step Wall: 646.988, 0.00311411/step, 0.255461 hours remaining, 236.531250 MB of memory in use. ENERGY: 204680 3900.9601 20525.7823 14731.5713 236.3556 -202830.6673 2952.5922 116.1493 0.0000 51806.9855 -108560.2712 297.7355 -160367.2567 -108212.3871 298.3227 13.9661 38.7284 767654.1185 14.9460 15.0751 PRESSURE: 204720 134.529 -118.456 -41.6334 -109.592 -347.232 -36.4229 -92.7497 -136.035 139.139 GPRESSURE: 204720 29.6913 -74.4073 -104.031 -74.8647 -253.365 50.78 -16.2104 -62.1408 226.757 PRESSAVG: 204720 41.0007 -98.3343 33.2771 -72.4967 -16.53 102.369 -7.68937 0.897288 -44.4047 GPRESSAVG: 204720 32.7231 -96.9181 30.9007 -66.4427 -12.2898 107.629 -5.65175 1.676 -41.0982 TIMING: 204720 CPU: 647.112, 0.00310377/step Wall: 647.112, 0.00310377/step, 0.254578 hours remaining, 236.531250 MB of memory in use. ENERGY: 204720 3975.3700 20541.8720 14749.4080 238.1162 -203020.7719 3054.7250 120.8166 0.0000 51842.0197 -108498.4444 297.9368 -160340.4641 -108144.6210 298.0992 -24.5212 1.0280 768426.3923 -6.6446 -6.8883 PRESSURE: 204760 -609.942 16.6608 29.2158 -23.3228 32.3625 -117.536 2.77516 -164.039 -261.603 GPRESSURE: 204760 -365.926 20.7454 14.3701 -10.0929 -62.3675 -78.5883 -37.9951 -3.00357 -334.315 PRESSAVG: 204760 46.4663 -0.422652 15.6161 -14.628 -72.5541 -7.86027 -24.286 -74.6757 28.1842 GPRESSAVG: 204760 47.4934 -3.74144 15.1908 -7.05656 -74.3421 -6.07419 -23.536 -89.6524 27.5264 TIMING: 204760 CPU: 647.236, 0.00308943/step Wall: 647.236, 0.00308943/step, 0.253367 hours remaining, 236.531250 MB of memory in use. ENERGY: 204760 3943.9103 20537.3868 14789.8272 233.8893 -202930.0673 2890.5715 119.8940 0.0000 51869.1638 -108545.4245 298.0928 -160414.5882 -108182.1320 298.4147 -279.7276 -254.2029 767780.2163 0.6988 0.2259 PRESSURE: 204800 -190.584 135.493 117.565 89.9352 56.18 -165.727 72.654 -146.798 -226.036 GPRESSURE: 204800 -252.809 194.994 174.129 -0.270904 172.646 -103.934 57.5533 -136.106 -219.526 PRESSAVG: 204800 -60.4537 -43.3803 101.546 -94.643 71.5772 -99.4511 63.8071 -120.258 -49.0953 GPRESSAVG: 204800 -62.0606 -41.8508 102.843 -97.2803 74.2997 -106.112 61.2398 -107.236 -49.6685 TIMING: 204800 CPU: 647.36, 0.00310911/step Wall: 647.36, 0.00310911/step, 0.254947 hours remaining, 236.531250 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: 204800 3927.5336 20628.9428 14837.0584 248.5107 -203274.9898 2964.5264 121.5601 0.0000 51971.3741 -108575.4837 298.6802 -160546.8577 -108203.1146 299.3683 -120.1469 -99.8963 766496.9389 -12.6573 -12.4765 PRESSURE: 204840 -29.1777 43.9911 111.072 14.08 -203.195 49.263 94.8934 97.9719 -392.574 GPRESSURE: 204840 111.106 28.515 91.8373 -82.3441 -258.875 53.9566 23.3462 5.35211 -395.045 PRESSAVG: 204840 8.20483 37.8427 40.2912 1.94706 123.011 32.4461 4.10952 79.9338 7.48416 GPRESSAVG: 204840 -0.724183 40.1314 39.0979 -3.3541 123.387 29.1105 -0.294723 79.5333 16.439 TIMING: 204840 CPU: 647.484, 0.00309614/step Wall: 647.484, 0.00309613/step, 0.253849 hours remaining, 236.531250 MB of memory in use. ENERGY: 204840 4013.8566 20439.0067 14802.3243 244.4911 -203043.3017 2983.6410 113.3891 0.0000 51976.3857 -108470.2071 298.7090 -160446.5928 -108108.3145 298.7661 -208.3157 -180.9378 768011.3021 46.2334 46.3672 PRESSURE: 204880 146.028 -58.3178 -54.5924 -87.5921 114.376 -49.0207 -78.1595 -31.6032 135.065 GPRESSURE: 204880 102.351 29.3294 66.1671 2.06031 173.345 -10.0992 -176.239 -94.2702 209.988 PRESSAVG: 204880 -61.3853 10.729 110.137 -23.6054 -53.5286 -132.901 94.61 -108.973 -20.152 GPRESSAVG: 204880 -49.3853 3.54883 112.433 -22.7593 -59.7868 -127.392 101.109 -112.897 -26.5467 TIMING: 204880 CPU: 647.608, 0.00311058/step Wall: 647.608, 0.00311058/step, 0.254998 hours remaining, 236.531250 MB of memory in use. ENERGY: 204880 3884.4371 20465.3923 14774.8327 234.2981 -203650.3636 3751.4634 111.1367 0.0000 51992.5308 -108436.2726 298.8018 -160428.8034 -108085.0397 298.5800 131.8230 161.8946 766919.4626 -45.0219 -45.2396 PRESSURE: 204920 -628.816 -19.9646 96.6722 -14.5011 -107.572 -109.688 18.1821 -133.191 -463.575 GPRESSURE: 204920 -500.494 -37.4206 10.8725 -26.3327 -137.071 -30.0068 8.77615 -68.3079 -490.446 PRESSAVG: 204920 -19.5562 -49.09 27.153 -60.7147 -33.8194 -20.5209 -19.7376 -30.7747 65.8754 GPRESSAVG: 204920 -25.5249 -44.3026 18.2916 -63.1168 -33.6063 -24.2039 -15.8357 -27.2842 70.4103 TIMING: 204920 CPU: 647.732, 0.00308087/step Wall: 647.732, 0.00308087/step, 0.252529 hours remaining, 236.531250 MB of memory in use. ENERGY: 204920 3954.9348 20542.5002 14717.5054 238.7884 -202925.9863 2965.4083 119.4153 0.0000 52030.4937 -108356.9403 299.0200 -160387.4340 -107990.6028 299.3281 -399.9876 -376.0037 769478.8476 4.1666 3.7597 PRESSURE: 204960 7.87233 -34.3864 21.5712 -14.2379 -40.921 -63.8667 -93.0437 0.180031 226.971 GPRESSURE: 204960 -18.5993 24.7695 81.8278 58.1753 40.5308 -123.82 -32.6976 46.2897 261.274 PRESSAVG: 204960 -60.6388 15.983 138.499 28.7119 70.0038 14.1125 41.6059 36.2119 -59.1022 GPRESSAVG: 204960 -56.1558 17.3495 147.815 25.3845 72.1544 9.76421 29.1373 40.4764 -65.1996 TIMING: 204960 CPU: 647.855, 0.0030949/step Wall: 647.855, 0.0030949/step, 0.253644 hours remaining, 236.531250 MB of memory in use. ENERGY: 204960 3967.7705 20469.6311 14772.5276 240.7579 -203368.5888 3247.0081 123.2034 0.0000 52180.5668 -108367.1235 299.8824 -160547.6902 -108000.4251 298.6504 64.6407 94.4020 767796.0572 -16.5790 -16.4003 WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 205000 52.979 -32.3262 90.0532 19.0955 233.516 -69.4018 7.3657 26.7503 598.45 GPRESSURE: 205000 110.6 22.1446 32.1865 -16.9583 237.666 -79.7573 23.0469 -90.1106 621.901 PRESSAVG: 205000 -38.3991 20.6382 29.8967 56.8897 -17.7795 -9.95191 -74.0178 80.6591 62.9002 GPRESSAVG: 205000 -54.7677 14.1377 30.9172 65.7767 -10.8758 -4.53609 -68.5714 72.6972 70.7434 TIMING: 205000 CPU: 648.05, 0.00485847/step Wall: 648.05, 0.00485847/step, 0.398124 hours remaining, 236.656250 MB of memory in use. ENERGY: 205000 3960.9680 20403.3578 14739.8754 254.0902 -203469.0927 3395.2293 123.9282 0.0000 52124.5415 -108467.1022 299.5605 -160591.6437 -108100.1329 299.2223 294.9817 323.3888 766863.4060 2.2405 1.7000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 PRESSURE: 205040 -363.609 -22.5477 -205.358 68.4481 -200.2 3.87534 -236.064 107.15 -488.795 GPRESSURE: 205040 -330.203 -14.612 -150.387 21.3988 -239.128 -30.1953 -301.886 179.563 -406.646 PRESSAVG: 205040 -130.06 -20.6191 77.3468 52.6651 256.372 -53.7577 28.1441 59.4211 -9.9998 GPRESSAVG: 205040 -115.744 -20.2778 77.531 49.596 250.058 -53.4363 18.2529 64.8095 -18.8625 TIMING: 205040 CPU: 648.177, 0.00317144/step Wall: 648.177, 0.00317144/step, 0.259846 hours remaining, 236.656250 MB of memory in use. ENERGY: 205040 4127.6709 20318.0199 14810.6402 239.5504 -202971.7131 2968.0640 111.5667 0.0000 51843.5329 -108552.6681 297.9455 -160396.2010 -108193.6749 298.8722 -350.8683 -325.3258 767807.6252 38.7708 38.4839 PRESSURE: 205080 223.471 227.439 144.24 307.49 238.436 44.6386 229.524 10.176 388.386 GPRESSURE: 205080 210.438 253.685 120.466 273.292 273.535 19.3891 226.528 -20.5818 459.109 PRESSAVG: 205080 -103.768 29.3531 -0.931442 122.913 52.9749 55.8843 23.8839 92.3442 43.6346 GPRESSAVG: 205080 -113.193 36.9778 2.3858 115.712 55.8352 53.9248 33.569 90.3403 50.973 TIMING: 205080 CPU: 648.3, 0.00307724/step Wall: 648.3, 0.00307724/step, 0.252094 hours remaining, 236.656250 MB of memory in use. ENERGY: 205080 3955.8726 20478.6810 14746.1390 250.2826 -203187.8394 3267.6194 107.2524 0.0000 51866.4311 -108515.5613 298.0771 -160381.9925 -108149.6090 298.2326 283.4311 314.3606 766002.2046 -2.3861 -2.1283 PRESSURE: 205120 421.512 116.202 -268.444 134.618 505.386 -37.5126 -221.378 -125.215 80.0298 GPRESSURE: 205120 390.985 -2.22361 -275.735 152.809 498.714 -63.0406 -215.55 -139.51 195.596 PRESSAVG: 205120 -72.4221 84.2913 40.7814 134.841 -57.189 -55.8866 114.904 -128.684 -45.5235 GPRESSAVG: 205120 -64.8083 84.0757 40.2257 146.355 -63.0274 -50.9815 119.281 -124.096 -47.9885 TIMING: 205120 CPU: 648.423, 0.00308977/step Wall: 648.423, 0.00308976/step, 0.253086 hours remaining, 236.656250 MB of memory in use. ENERGY: 205120 3975.0700 20477.5037 14797.0552 247.5513 -203601.9066 3499.2952 114.4410 0.0000 51923.1063 -108567.8839 298.4028 -160490.9902 -108208.8961 298.1545 335.6425 361.7651 765574.7635 -58.3782 -58.6081 PRESSURE: 205160 -24.2724 15.4859 6.60795 -26.4084 -449.101 81.5817 30.8689 13.4316 61.2587 GPRESSURE: 205160 -74.4102 39.0328 -73.6342 -129.731 -311.647 90.8704 -23.0508 97.1916 50.2723 PRESSAVG: 205160 12.8635 100.554 -112.278 87.6865 -56.5995 10.0535 -78.6511 -81.9192 34.2029 GPRESSAVG: 205160 9.86782 86.7816 -120.541 83.9597 -52.3683 11.0852 -86.286 -94.9241 34.4175 TIMING: 205160 CPU: 648.546, 0.00307345/step Wall: 648.546, 0.00307345/step, 0.251715 hours remaining, 236.656250 MB of memory in use. ENERGY: 205160 3975.6912 20630.6826 14730.1609 249.1816 -203284.3450 3164.6242 118.3383 0.0000 51775.5795 -108640.0866 297.5550 -160415.6661 -108292.9391 298.2466 -137.3715 -111.9282 766158.9881 -3.1777 -2.6943 PRESSURE: 205200 -144.445 175.866 -307.189 115.949 135.194 49.3215 -251.755 46.9113 -209.254 GPRESSURE: 205200 -0.53033 163.592 -274.902 127.857 126.97 82.9562 -152.888 45.3371 -268.471 PRESSAVG: 205200 54.875 127.287 -62.7772 69.1777 15.4095 1.82857 -24.0579 -33.5172 26.9924 GPRESSAVG: 205200 61.2131 149.968 -63.8671 67.9689 11.8328 -1.97296 -13.8805 -27.8089 21.5558 TIMING: 205200 CPU: 648.67, 0.00308655/step Wall: 648.67, 0.00308656/step, 0.252755 hours remaining, 236.656250 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: 205200 4007.6497 20367.6156 14832.2556 255.2921 -203259.9735 3261.4892 115.4818 0.0000 51807.0594 -108613.1303 297.7359 -160420.1898 -108253.7236 298.7129 -72.8347 -47.3439 765966.2140 32.4257 31.5339 PRESSURE: 205240 55.4692 47.9231 -137.273 -7.51357 -236.858 267.306 -69.5929 306.971 40.0473 GPRESSURE: 205240 117.572 3.09717 -83.8602 -39.9239 -235.599 285.477 -24.2449 317.591 62.208 PRESSAVG: 205240 34.7008 30.2884 -167.112 -25.1619 -86.5896 45.4618 -106.04 65.413 -7.99593 GPRESSAVG: 205240 28.5704 8.82499 -159.028 -20.1192 -82.3834 45.1192 -113.422 68.996 -5.61084 TIMING: 205240 CPU: 648.793, 0.00309263/step Wall: 648.793, 0.00309262/step, 0.253217 hours remaining, 236.656250 MB of memory in use. ENERGY: 205240 3971.7526 20520.6439 14786.0267 265.6692 -202900.8035 2917.6788 117.3248 0.0000 51714.3180 -108607.3895 297.2029 -160321.7075 -108253.3800 297.8187 -47.1138 -18.6065 766142.7508 -19.9616 -19.8079 PRESSURE: 205280 -26.117 -123.514 -191.477 -208.378 115.672 -235.674 -90.2227 -217.957 -352.015 GPRESSURE: 205280 -56.333 -44.9083 -191.809 -161.619 220.159 -271.559 -36.065 -101.96 -350.257 PRESSAVG: 205280 27.1287 171.977 -170.63 99.7713 50.8336 -27.2648 -87.2947 3.0558 13.5581 GPRESSAVG: 205280 29.9704 182.4 -177.666 100.323 43.7156 -32.6651 -81.9129 12.5472 19.0183 TIMING: 205280 CPU: 648.918, 0.00310928/step Wall: 648.918, 0.00310928/step, 0.254546 hours remaining, 236.656250 MB of memory in use. ENERGY: 205280 3982.9828 20444.3595 14731.7405 258.0725 -203164.8785 3058.0596 118.7777 0.0000 51961.1873 -108609.6987 298.6217 -160570.8859 -108250.0953 298.2817 -87.4868 -62.1435 766633.6767 30.5068 30.9014 PRESSURE: 205320 -202.348 192.713 -107.473 118.342 -110.43 20.3818 -1.83779 18.3089 128.206 GPRESSURE: 205320 -193.109 266.223 -190.37 -6.02534 -114.18 -23.1656 -48.9111 -46.9501 198.557 PRESSAVG: 205320 -51.556 79.9647 -143.041 -2.91989 33.1795 -80.7943 -46.4974 -77.9044 -2.63915 GPRESSAVG: 205320 -53.7764 85.7367 -136.496 -13.7068 39.9947 -70.6992 -54.3257 -98.7118 -7.67202 TIMING: 205320 CPU: 649.042, 0.0030951/step Wall: 649.042, 0.0030951/step, 0.253351 hours remaining, 236.656250 MB of memory in use. ENERGY: 205320 3962.4829 20592.0945 14688.7128 260.6165 -203001.1811 3043.8764 128.2059 0.0000 51762.7362 -108562.4558 297.4812 -160325.1921 -108209.0864 298.7175 -61.5238 -36.2440 766163.1933 -7.0052 -7.1513 PRESSURE: 205360 -329.624 -41.7082 23.8821 -75.7215 104.815 -93.0045 84.526 -83.1522 -14.992 GPRESSURE: 205360 -267.047 -11.9515 32.3439 42.1738 156.584 -141.078 132.524 -62.9468 -59.1805 PRESSAVG: 205360 -21.9448 13.6435 -70.7166 -27.9491 66.3529 -30.9808 19.9209 -7.34666 -50.2393 GPRESSAVG: 205360 -18.1134 9.74351 -75.0118 -28.423 61.4312 -34.6449 23.176 2.01046 -50.1672 TIMING: 205360 CPU: 649.165, 0.00307458/step Wall: 649.165, 0.00307458/step, 0.251637 hours remaining, 236.656250 MB of memory in use. ENERGY: 205360 3906.3644 20499.0694 14715.7568 247.1026 -203013.1964 2832.8775 129.1903 0.0000 52084.9533 -108597.8820 299.3329 -160682.8353 -108234.1908 298.1939 -79.9337 -56.5480 766926.9425 -1.9438 -2.2831 PRESSURE: 205400 562.054 137.831 37.579 113.021 -10.2938 92.5869 40.9126 97.0643 152.542 GPRESSURE: 205400 541.842 87.5577 -17.0606 81.627 51.0794 87.2664 186.908 72.7728 190.97 PRESSAVG: 205400 -46.1946 46.8976 -8.73698 13.8632 4.2591 -47.8648 15.9063 -51.0696 57.3246 GPRESSAVG: 205400 -50.975 43.0253 -12.7911 20.3639 9.98439 -47.4661 25.8008 -50.1236 55.9239 TIMING: 205400 CPU: 649.288, 0.00309805/step Wall: 649.288, 0.00309805/step, 0.253523 hours remaining, 236.656250 MB of memory in use. ENERGY: 205400 3977.9799 20512.9247 14718.7164 240.2217 -203170.1705 3228.0768 119.0759 0.0000 51916.1136 -108457.0614 298.3626 -160373.1750 -108093.5845 298.0183 234.7672 261.2973 765857.5635 5.1297 4.9778 PRESSURE: 205440 -273.745 -59.8561 3.34378 -74.1788 118.523 -340.084 -0.876738 -254.636 -556.122 GPRESSURE: 205440 -273.342 -145.935 161.809 -35.9182 114.347 -150.648 -89.9378 -225.682 -484.683 PRESSAVG: 205440 -8.44052 -7.86275 57.939 -34.0379 89.1536 -40.1974 60.9233 15.7005 49.9125 GPRESSAVG: 205440 -6.12023 -16.8664 64.6562 -31.0107 85.3539 -39.8532 55.111 12.298 50.7154 TIMING: 205440 CPU: 649.412, 0.00308931/step Wall: 649.412, 0.0030893/step, 0.252774 hours remaining, 236.656250 MB of memory in use. ENERGY: 205440 3991.0509 20499.8302 14651.9963 254.4407 -202722.4815 2702.5807 133.1269 0.0000 52008.7706 -108480.6853 298.8951 -160489.4559 -108107.5975 298.0674 -237.1147 -214.5592 767652.1248 43.5419 43.3164 PRESSURE: 205480 122.615 -43.4221 157.361 -20.8556 -24.7847 -60.3823 81.5609 51.4078 339.772 GPRESSURE: 205480 170.97 -32.6528 80.095 -11.0297 42.8248 -100.966 -55.1017 28.0256 302.193 PRESSAVG: 205480 -20.2668 77.8876 73.9577 82.7007 -18.3957 -38.8119 30.6675 59.7285 -29.4236 GPRESSAVG: 205480 -16.4385 91.9176 76.5027 67.8297 -20.3978 -39.0194 23.5288 62.0108 -30.404 TIMING: 205480 CPU: 649.535, 0.00307732/step Wall: 649.535, 0.00307732/step, 0.251759 hours remaining, 236.656250 MB of memory in use. ENERGY: 205480 3997.5664 20512.4602 14709.2077 255.5401 -202955.7773 2905.9417 129.6620 0.0000 51983.0947 -108462.3045 298.7476 -160445.3992 -108108.1626 298.2380 145.8674 171.9960 765616.4901 -22.6954 -22.4135 PRESSURE: 205520 -325.359 44.3919 184.442 79.3366 25.8649 79.9236 113.616 110.91 -459.572 GPRESSURE: 205520 -304.175 117.122 246.518 78.605 3.93867 134.524 122.498 111.867 -384.011 PRESSAVG: 205520 -27.971 -16.7698 -65.3296 19.2058 -4.67231 66.8314 -134.856 141.223 3.12963 GPRESSAVG: 205520 -34.8482 -11.356 -65.8906 30.5425 -4.03967 62.133 -134.256 126.767 9.33114 TIMING: 205520 CPU: 649.659, 0.00310511/step Wall: 649.659, 0.00310512/step, 0.253998 hours remaining, 236.656250 MB of memory in use. ENERGY: 205520 4039.6100 20460.4556 14754.2780 248.4245 -202824.4294 2960.7540 119.1112 0.0000 51672.4139 -108569.3822 296.9621 -160241.7961 -108211.2618 297.8097 -253.0219 -228.0825 766697.2414 -9.8379 -9.8522 PRESSURE: 205560 215.066 148.331 -11.0155 159.725 -31.0339 297.524 -21.3604 286.498 412.656 GPRESSURE: 205560 256.422 64.7526 -52.0882 104.468 28.8788 323.542 53.5648 172.371 377.136 PRESSAVG: 205560 -89.7604 47.6586 119.466 65.5869 -20.8241 71.3173 71.5657 74.7278 83.4455 GPRESSAVG: 205560 -88.4301 34.437 110.479 74.9719 -19.6789 78.0564 79.0435 89.9106 80.0629 TIMING: 205560 CPU: 649.784, 0.00312081/step Wall: 649.784, 0.00312081/step, 0.255248 hours remaining, 236.656250 MB of memory in use. ENERGY: 205560 4029.7083 20435.0517 14686.5521 252.6914 -203438.3441 3339.1658 120.4576 0.0000 52011.1094 -108563.6077 298.9086 -160574.7171 -108193.8568 297.4586 198.8959 220.8122 765992.8359 -9.0463 -9.3487 PRESSURE: 205600 -293.126 11.4131 -181.916 20.698 64.8278 -85.5876 -152.011 -123.379 102.659 GPRESSURE: 205600 -302.761 10.4988 -104.587 14.9086 5.69468 -14.1076 -91.8246 -46.1792 243.781 PRESSAVG: 205600 -13.221 130.68 32.953 134.417 57.6942 93.7221 47.1645 76.0124 -14.8724 GPRESSAVG: 205600 -9.63846 136.662 29.6546 128.501 57.8326 89.4562 43.3907 76.1461 -19.4627 TIMING: 205600 CPU: 649.91, 0.00314315/step Wall: 649.91, 0.00314314/step, 0.257039 hours remaining, 236.656250 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: 205600 4013.7898 20637.2461 14722.6340 251.0373 -203212.8618 3274.1907 121.4411 0.0000 51677.0020 -108515.5207 296.9884 -160192.5227 -108160.8972 298.5726 -41.8796 -17.7617 766726.7120 9.8670 9.5771 PRESSURE: 205640 177.645 -185.69 -60.9366 -189.72 47.0738 198.38 -6.9639 158.345 -297.466 GPRESSURE: 205640 99.96 -215.297 -74.5454 -69.6069 132.517 222.656 -124.903 -8.91052 -230.85 PRESSAVG: 205640 -66.7677 94.5237 -93.03 109.355 23.1081 162.549 -47.5542 116.384 33.9643 GPRESSAVG: 205640 -72.9421 84.9108 -85.3173 119.419 22.2108 166.298 -49.4975 107.25 40.0721 TIMING: 205640 CPU: 650.033, 0.00308967/step Wall: 650.033, 0.00308967/step, 0.252632 hours remaining, 236.656250 MB of memory in use. ENERGY: 205640 3933.3358 20461.5593 14676.1167 270.5953 -203129.2341 3229.2135 119.5702 0.0000 51926.3806 -108512.4626 298.4216 -160438.8432 -108154.3380 298.3218 -24.2489 0.5424 767687.4065 -3.2318 -3.5531 PRESSURE: 205680 -56.0228 22.8299 -67.2665 -34.2976 -21.9501 68.3652 26.688 55.6923 14.1453 GPRESSURE: 205680 -53.9098 47.1801 -16.151 26.032 43.8257 5.94484 88.9552 93.9319 43.0671 PRESSAVG: 205680 13.6559 128.038 -41.1259 96.9882 -14.6008 141.843 29.2092 116.751 -78.5695 GPRESSAVG: 205680 17.3187 131.989 -45.0742 79.1107 -13.4434 136.362 30.2358 128.43 -81.4918 TIMING: 205680 CPU: 650.158, 0.00311591/step Wall: 650.158, 0.00311591/step, 0.254743 hours remaining, 236.656250 MB of memory in use. ENERGY: 205680 4039.3873 20350.6696 14751.2601 262.7882 -203487.6432 3446.3103 115.0803 0.0000 51952.3681 -108569.7794 298.5710 -160522.1475 -108205.6239 297.9210 -21.2759 10.9943 766562.0420 -26.5048 -25.8721 PRESSURE: 205720 290.009 15.3891 39.0103 -91.4028 599.249 42.3058 113.963 79.2408 301.088 GPRESSURE: 205720 331.202 112.253 58.9565 -135.552 665.043 1.76454 47.1613 128.186 265.532 PRESSAVG: 205720 -3.10075 79.1276 -109.163 -9.615 4.29352 66.4024 -14.3599 66.4987 -3.11343 GPRESSAVG: 205720 -8.12823 86.8533 -111.605 -10.9552 3.85887 68.766 -12.1174 69.6329 1.48676 TIMING: 205720 CPU: 650.283, 0.00311294/step Wall: 650.283, 0.00311294/step, 0.254465 hours remaining, 236.656250 MB of memory in use. ENERGY: 205720 3948.9204 20549.2469 14779.5904 248.4248 -203745.6279 3488.5200 116.3079 0.0000 52044.6171 -108570.0003 299.1011 -160614.6174 -108209.5856 297.8013 396.7824 420.5927 765562.9800 -0.6402 -0.9275 PRESSURE: 205760 61.3602 220.679 127.554 120.784 -54.994 -150.078 122.291 -69.7769 -532.584 GPRESSURE: 205760 94.6863 324.85 84.3026 140.696 -60.4739 -246.909 185.104 -11.2119 -492.904 PRESSAVG: 205760 -151.18 190.812 -12.9646 91.4904 105.07 16.1916 18.313 78.312 22.6109 GPRESSAVG: 205760 -147.105 193.666 -20.3188 88.6311 110.045 13.409 15.9399 67.6749 14.6329 TIMING: 205760 CPU: 650.406, 0.00308765/step Wall: 650.406, 0.00308765/step, 0.252364 hours remaining, 236.656250 MB of memory in use. ENERGY: 205760 3994.2470 20632.1003 14742.3775 242.3186 -203411.1030 3161.1210 116.9564 0.0000 51880.6002 -108641.3820 298.1585 -160521.9821 -108280.0637 298.3694 -175.4060 -152.8972 767220.9206 -7.8330 -7.4756 PRESSURE: 205800 81.1969 79.0919 17.0185 -22.8368 -143.038 58.8174 1.95807 156.814 50.8848 GPRESSURE: 205800 106.054 98.0096 25.5738 19.3107 -36.104 88.4765 5.33204 82.0687 -3.70225 PRESSAVG: 205800 -57.0079 88.8263 20.8125 -7.93756 40.2148 -109.756 8.07225 -13.6893 24.6309 GPRESSAVG: 205800 -55.3271 81.5784 22.8953 2.71775 34.6688 -104.256 18.2997 -16.0117 28.5853 TIMING: 205800 CPU: 650.53, 0.00310324/step Wall: 650.53, 0.00310324/step, 0.253603 hours remaining, 236.656250 MB of memory in use. ENERGY: 205800 3993.5926 20469.0588 14771.7845 247.2372 -203462.8068 3296.6876 118.5471 0.0000 51955.0468 -108610.8522 298.5864 -160565.8990 -108253.6394 298.1606 -3.6520 22.0827 767053.2643 2.6126 2.6423 PRESSURE: 205840 -3.96324 -112.731 -134.703 -189.14 -97.5181 -39.1872 -125.61 -59.1233 483.339 GPRESSURE: 205840 -38.1089 -137.085 -157.605 -153.437 85.4938 -111.129 -94.3617 -174.086 403.369 PRESSAVG: 205840 4.15944 87.2053 -89.9543 -4.1408 64.3783 -122.952 -92.4323 -80.3655 37.0723 GPRESSAVG: 205840 -0.845101 81.9325 -79.9471 -8.81251 68.5564 -120.464 -96.4075 -72.9904 37.3231 TIMING: 205840 CPU: 650.654, 0.00308883/step Wall: 650.654, 0.00308883/step, 0.252391 hours remaining, 236.656250 MB of memory in use. ENERGY: 205840 3952.9774 20484.3080 14813.9739 238.9353 -203458.5459 3346.7960 110.0120 0.0000 52028.7852 -108482.7581 299.0101 -160511.5432 -108123.2328 298.5520 127.2857 150.2514 766927.4798 35.2034 35.0115 PRESSURE: 205880 -335.537 105.51 -87.9262 90.6384 2.07681 132.59 -90.9323 86.7077 -222.139 GPRESSURE: 205880 -241.904 57.9085 -117.879 51.7995 -26.5415 157.77 101.252 93.867 -200.284 PRESSAVG: 205880 -94.6929 72.7906 -85.6108 28.2982 -85.8657 26.6534 -76.2842 -12.54 43.6778 GPRESSAVG: 205880 -94.2731 76.4082 -81.905 34.9994 -89.6288 22.8865 -84.1355 -19.1793 47.9547 TIMING: 205880 CPU: 650.777, 0.00308698/step Wall: 650.777, 0.00308698/step, 0.252206 hours remaining, 236.656250 MB of memory in use. ENERGY: 205880 4002.1278 20411.8237 14796.2171 254.1936 -203403.2828 3338.2454 127.2744 0.0000 52028.1812 -108445.2196 299.0067 -160473.4008 -108082.5650 298.1195 -185.2000 -156.2432 767025.1187 -45.6269 -45.3158 PRESSURE: 205920 63.1895 149.348 -106.321 179.373 -287.356 -168.954 -76.0304 -196.455 -177.655 GPRESSURE: 205920 130.106 123.695 -193.006 167.913 -264.642 -198.504 44.116 -117.031 -211.496 PRESSAVG: 205920 60.9448 44.1146 -75.6565 58.9567 -79.6553 -61.3727 -68.9154 -99.9062 -27.935 GPRESSAVG: 205920 61.6208 41.8577 -82.4784 45.4638 -78.268 -59.8953 -54.8979 -92.4742 -31.0413 TIMING: 205920 CPU: 650.901, 0.00309943/step Wall: 650.901, 0.00309943/step, 0.253189 hours remaining, 236.656250 MB of memory in use. ENERGY: 205920 3912.4836 20457.6123 14763.7345 258.0447 -203294.3518 3354.4791 116.6268 0.0000 52035.7671 -108395.6037 299.0503 -160431.3708 -108029.3010 298.9645 -133.9407 -115.3438 767289.5695 -15.5485 -15.8962 PRESSURE: 205960 239.78 117.192 -287.592 160.629 -235.896 141.142 -195.71 91.7253 592 GPRESSURE: 205960 197.62 -4.46495 -224.356 180.861 -181.048 66.7904 -263.283 75.0699 640.627 PRESSAVG: 205960 -1.17393 24.446 -134.755 59.0387 22.3622 106.076 -63.6251 68.5112 40.5526 GPRESSAVG: 205960 -0.118401 31.851 -133.646 63.093 16.7294 110.824 -72.6381 62.7221 44.305 TIMING: 205960 CPU: 651.025, 0.00309902/step Wall: 651.025, 0.00309901/step, 0.253121 hours remaining, 236.656250 MB of memory in use. ENERGY: 205960 3976.3323 20543.6403 14784.1372 249.4224 -203572.3492 3456.8626 119.9675 0.0000 52022.6315 -108419.3554 298.9748 -160441.9869 -108063.7397 298.7429 198.6280 219.0662 766372.0834 20.5803 20.3053 PRESSURE: 206000 133.66 11.4421 -43.1736 18.9631 121.21 -309.108 20.809 -315.568 49.347 GPRESSURE: 206000 100.075 -60.4706 -45.0661 102.787 183.546 -362.013 55.4186 -280.059 81.6853 PRESSAVG: 206000 -61.6565 19.2769 -106.756 47.8143 -88.2167 74.2336 -17.7455 43.02 -11.9376 GPRESSAVG: 206000 -62.0462 18.4933 -95.2387 46.2113 -87.3243 53.9309 -19.2049 55.4015 -11.4335 TIMING: 206000 CPU: 651.151, 0.0031367/step Wall: 651.151, 0.0031367/step, 0.256164 hours remaining, 236.656250 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: 206000 3920.9204 20601.5389 14732.3470 252.1896 -203130.3829 3119.0375 120.4511 0.0000 52064.2156 -108319.6829 299.2138 -160383.8985 -107943.4343 298.8353 101.4058 121.7687 767458.7378 -53.9370 -53.6014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 206000 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: 206040 -242.844 -50.408 -78.4327 -60.212 -5.29724 172.949 -112.81 178.814 2.21133 GPRESSURE: 206040 -223.486 -153.741 -114.338 56.2397 69.3744 263.736 -19.1043 109.762 -3.90117 PRESSAVG: 206040 -49.7119 16.0859 23.1285 11.4017 12.301 -127.885 23.957 -129.617 -77.944 GPRESSAVG: 206040 -48.433 21.7026 10.8452 5.87055 16.6563 -109.053 23.4813 -150.884 -82.853 TIMING: 206040 CPU: 651.377, 0.00565257/step Wall: 651.377, 0.00565257/step, 0.461564 hours remaining, 236.656250 MB of memory in use. ENERGY: 206040 4007.4335 20528.4637 14766.2790 255.1129 -202908.7524 2881.4646 116.6454 0.0000 52043.3650 -108309.9882 299.0939 -160353.3532 -107953.0748 299.1127 -81.9765 -52.6710 766930.7695 -38.4516 -38.2099 PRESSURE: 206080 -57.4761 -36.5044 91.3967 -103.521 -482.759 -9.88709 24.5663 46.4389 -149.252 GPRESSURE: 206080 17.4763 -53.0325 119.399 -46.3794 -516.049 -146.873 103.415 5.31208 -120.776 PRESSAVG: 206080 11.3731 -19.0196 -9.8417 -56.7327 81.2555 -72.933 -65.1263 -35.7187 26.6872 GPRESSAVG: 206080 13.3116 -24.0355 -9.09446 -56.1268 78.7881 -75.7972 -54.0972 -23.9957 27.863 TIMING: 206080 CPU: 651.501, 0.00310866/step Wall: 651.501, 0.00310866/step, 0.253805 hours remaining, 236.656250 MB of memory in use. ENERGY: 206080 3997.1091 20597.4987 14783.2569 202.8862 -203184.3525 3062.5803 119.8676 0.0000 52142.9889 -108278.1648 299.6665 -160421.1537 -107913.5003 299.3962 -229.8290 -206.4494 767263.6999 39.7719 39.9876 PRESSURE: 206120 -386.745 -135.885 -40.3421 -214.089 -122.308 -99.4202 -59.7126 6.52388 -3.58777 GPRESSURE: 206120 -419.974 -175.858 -68.4031 -192.583 20.3501 -163.277 -24.484 -12.252 -28.0858 PRESSAVG: 206120 -64.0161 -63.1586 -59.3405 -137.14 -31.8725 -193.288 -115.078 -117.849 23.1999 GPRESSAVG: 206120 -62.5735 -57.7178 -53.4038 -129.606 -33.9976 -198.659 -133.366 -107.771 23.8795 TIMING: 206120 CPU: 651.625, 0.00309052/step Wall: 651.625, 0.00309052/step, 0.252289 hours remaining, 236.656250 MB of memory in use. ENERGY: 206120 4027.5243 20610.4472 14802.9083 243.5876 -203106.2711 3031.5256 116.2275 0.0000 51987.2175 -108286.8332 298.7713 -160274.0506 -107932.7320 298.9889 -170.8803 -142.5701 767929.1441 -24.2296 -24.2305 PRESSURE: 206160 -78.0228 19.8436 -267.686 -30.4746 -307.957 7.48861 -241.881 43.4791 -341.653 GPRESSURE: 206160 -60.4592 20.6967 -196.227 -10.0505 -281.125 -73.1557 -276.861 117.25 -308.317 PRESSAVG: 206160 80.3341 -9.48461 -60.7097 -80.2136 22.3868 -125.879 -52.9367 -34.9941 31.6683 GPRESSAVG: 206160 75.7084 -29.7817 -58.2184 -80.1294 32.8588 -120.552 -48.6924 -49.5056 25.7207 TIMING: 206160 CPU: 651.749, 0.00309781/step Wall: 651.749, 0.00309781/step, 0.25285 hours remaining, 236.656250 MB of memory in use. ENERGY: 206160 4043.5710 20507.7339 14819.2123 257.9087 -202990.0351 3164.3435 125.8196 0.0000 51832.2530 -108239.1932 297.8807 -160071.4462 -107886.5070 298.4485 -242.5443 -216.6338 766882.7256 44.7964 44.7627 PRESSURE: 206200 30.6856 -66.7672 32.2557 -83.6384 -118.6 181.214 75.929 156.917 106.273 GPRESSURE: 206200 80.6489 -39.1583 12.8995 4.23975 -100.076 113.664 83.7984 214.56 120.8 PRESSAVG: 206200 61.8605 66.6175 -162.639 36.4417 -5.65064 52.4792 -116.637 54.1328 18.797 GPRESSAVG: 206200 63.973 73.9663 -168.622 37.0777 -12.0744 52.9657 -113.988 56.2145 23.343 TIMING: 206200 CPU: 651.872, 0.0030961/step Wall: 651.872, 0.0030961/step, 0.252676 hours remaining, 236.656250 MB of memory in use. ENERGY: 206200 3992.1702 20619.3219 14770.5414 250.0390 -203570.9500 3446.1138 126.2624 0.0000 52135.9100 -108230.5913 299.6258 -160366.5013 -107870.2331 299.6029 6.1196 33.7908 765682.7833 25.0023 25.0805 PRESSURE: 206240 404.841 53.2804 1.32445 48.3815 31.3548 139.997 -8.10899 113.661 -9.66687 GPRESSURE: 206240 417.435 61.7323 18.9043 -21.064 134.706 192.654 142.592 77.9426 -38.829 PRESSAVG: 206240 77.4348 -69.8779 38.2232 -77.1934 -171.32 129.128 47.9673 87.1434 24.7179 GPRESSAVG: 206240 80.9741 -73.7506 40.8805 -77.6677 -171.823 124.076 55.5366 96.2452 22.4878 TIMING: 206240 CPU: 651.997, 0.00311036/step Wall: 651.997, 0.00311036/step, 0.253805 hours remaining, 236.656250 MB of memory in use. ENERGY: 206240 3928.1743 20698.7774 14749.0091 244.6992 -203878.6868 3463.2732 117.9760 0.0000 52366.2717 -108310.5060 300.9497 -160676.7778 -107946.7058 300.2486 142.1764 171.1041 766299.8995 -23.0559 -22.7869 PRESSURE: 206280 329.47 -180.559 167.664 -122.51 68.3851 26.6106 129.043 14.1675 213.7 GPRESSURE: 206280 332.041 -138.535 210.213 8.89224 88.195 -4.93291 219.983 4.736 268.577 PRESSAVG: 206280 43.7405 -83.3642 108.168 -49.0617 16.0624 39.1172 79.9425 25.8151 -18.8776 GPRESSAVG: 206280 43.4407 -67.8125 98.9256 -44.6779 12.2255 43.5355 75.4054 20.2255 -15.1124 TIMING: 206280 CPU: 652.123, 0.0031418/step Wall: 652.123, 0.0031418/step, 0.256336 hours remaining, 236.656250 MB of memory in use. ENERGY: 206280 4006.1899 20590.1172 14798.2452 266.9247 -203572.4984 3459.1232 117.0268 0.0000 52010.5481 -108324.3232 298.9053 -160334.8713 -107967.5902 300.3802 203.8517 229.6043 766231.0097 13.6418 13.5179 PRESSURE: 206320 184.813 -93.3969 -71.5949 -29.3342 -47.6921 393.06 -140.443 341.213 -16.6902 GPRESSURE: 206320 160.575 -129.143 -23.4321 -41.1942 48.6322 345.076 -160.825 255.737 0.779394 PRESSAVG: 206320 49.6172 -62.823 30.5038 0.104962 -85.6217 152.806 -20.2928 114.734 -32.1336 GPRESSAVG: 206320 42.5795 -74.7633 31.3623 0.98676 -75.344 147.561 -18.7152 107.445 -34.169 TIMING: 206320 CPU: 652.248, 0.00312372/step Wall: 652.248, 0.00312372/step, 0.254826 hours remaining, 236.656250 MB of memory in use. ENERGY: 206320 4052.3182 20407.5392 14789.9331 269.1442 -203094.5129 3122.5018 113.8191 0.0000 51896.8448 -108442.4125 298.2519 -160339.2573 -108079.0379 299.1075 40.1436 69.9956 766767.7566 -22.7127 -22.3111 PRESSURE: 206360 207.212 -62.8753 73.8541 -39.5103 60.4843 -154.522 19.7302 -220.15 -27.8823 GPRESSURE: 206360 229.7 38.3058 36.6798 -94.3138 70.2619 -157.183 13.5111 -69.3777 34.617 PRESSAVG: 206360 -69.0887 -115.062 -71.6335 -64.9687 14.8898 76.1686 -139.151 18.0335 13.763 GPRESSAVG: 206360 -57.6574 -104.803 -73.6052 -75.016 4.08105 80.6782 -128.523 21.7165 13.9831 TIMING: 206360 CPU: 652.372, 0.00310056/step Wall: 652.372, 0.00310056/step, 0.252903 hours remaining, 236.656250 MB of memory in use. ENERGY: 206360 3990.1817 20598.7507 14812.8568 245.5152 -203024.7684 3113.3610 119.3494 0.0000 51771.0336 -108373.7199 297.5288 -160144.7535 -108027.7965 298.7438 79.9379 111.5262 766650.5803 -13.4786 -13.1978 PRESSURE: 206400 -346.701 -37.5007 -134.709 -24.3911 -56.6339 184.69 -155.246 191.778 516.331 GPRESSURE: 206400 -347.194 -111.155 -93.8677 -33.0109 -16.9051 163.284 -210.768 90.3255 570.535 PRESSAVG: 206400 -26.4409 13.7985 -13.8851 33.6196 36.39 30.9462 -48.0666 7.85306 30.3467 GPRESSAVG: 206400 -34.0711 13.521 -3.34494 35.6348 42.4785 32.9076 -66.3644 3.07289 33.3984 TIMING: 206400 CPU: 652.496, 0.00310314/step Wall: 652.496, 0.00310314/step, 0.253078 hours remaining, 236.656250 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: 206400 3963.0897 20541.4322 14816.8176 249.6990 -203075.6457 3180.6791 124.1021 0.0000 51951.7502 -108248.0757 298.5674 -160199.8259 -107886.1791 299.3609 37.6653 68.8118 766273.7444 13.4320 13.9353 PRESSURE: 206440 11.8426 -97.8961 -104.907 -129.759 82.1831 -163.017 -69.7588 -79.3422 -119.612 GPRESSURE: 206440 69.7041 -29.3364 -109.035 -91.7058 129.941 -129.083 -160.992 66.185 -172.473 PRESSAVG: 206440 -119.984 -10.3839 -111.926 -24.8941 97.4094 -37.8273 -91.6144 4.77402 -0.543503 GPRESSAVG: 206440 -124.295 -16.6946 -116.503 -17.2518 99.1931 -38.072 -86.9547 15.1822 -1.56249 TIMING: 206440 CPU: 652.62, 0.00311673/step Wall: 652.62, 0.00311672/step, 0.254152 hours remaining, 236.656250 MB of memory in use. ENERGY: 206440 3973.3369 20477.8945 14797.4584 255.7249 -203064.2391 3109.0393 117.3964 0.0000 52073.5022 -108259.8865 299.2671 -160333.3887 -107902.0045 298.7876 -8.5287 9.0573 765891.8207 -7.7059 -8.8882 PRESSURE: 206480 -150.185 118.213 -20.2219 62.3371 18.1113 171.932 27.2958 262.963 -153.617 GPRESSURE: 206480 -66.9971 102.386 60.4432 102.133 72.7494 91.5947 93.6187 265.121 -207.781 PRESSAVG: 206480 -70.8429 129.258 14.4772 84.6211 176.892 17.0367 42.6294 114.086 -20.3627 GPRESSAVG: 206480 -65.4382 135.148 26.0688 79.3138 176.607 15.3586 34.4487 110.624 -24.2977 TIMING: 206480 CPU: 652.746, 0.00313019/step Wall: 652.746, 0.0031302/step, 0.255215 hours remaining, 236.656250 MB of memory in use. ENERGY: 206480 4054.4295 20551.9374 14808.7344 244.8532 -203392.7008 3204.5932 118.9569 0.0000 52200.1442 -108209.0519 299.9949 -160409.1961 -107841.4722 299.6048 -95.2302 -67.3430 765031.2292 28.5620 28.9571 PRESSURE: 206520 227.484 283.567 -142.501 191.939 326.43 108.622 -69.1734 184.788 24.2345 GPRESSURE: 206520 195.748 277.686 -214.552 44.9184 320.486 70.7045 -6.44962 235.798 121.445 PRESSAVG: 206520 60.2673 142.765 -12.7594 61.9751 50.7199 -89.0645 59.9562 -3.14508 40.7923 GPRESSAVG: 206520 56.7031 134.6 -27.8085 61.2417 50.4659 -94.044 73.9151 -2.03627 44.2765 TIMING: 206520 CPU: 652.87, 0.00311342/step Wall: 652.87, 0.00311342/step, 0.253813 hours remaining, 236.656250 MB of memory in use. ENERGY: 206520 3984.2665 20712.8621 14699.0282 255.6459 -203128.8492 3280.6893 125.6000 0.0000 51908.4079 -108162.3492 298.3183 -160070.7571 -107806.5155 299.0643 192.7160 212.5594 765101.6087 50.5932 50.4818 PRESSURE: 206560 -96.3617 171.134 -137.184 107.251 -187.088 8.20042 -64.2802 -22.9517 -199.294 GPRESSURE: 206560 -87.1652 165.26 -61.5055 159.428 -91.1174 -0.0414446 -98.531 -103.288 -202.932 PRESSAVG: 206560 64.31 143.546 -37.8406 61.2251 54.1014 -44.6414 36.1271 -15.329 -17.1308 GPRESSAVG: 206560 67.1121 136.947 -32.117 65.9046 53.5457 -41.8645 33.3567 -14.4198 -18.3313 TIMING: 206560 CPU: 652.995, 0.00311045/step Wall: 652.995, 0.00311045/step, 0.253536 hours remaining, 236.656250 MB of memory in use. ENERGY: 206560 4019.0913 20504.7037 14797.0287 237.8399 -203274.6628 3144.5671 127.3183 0.0000 52246.6418 -108197.4720 300.2622 -160444.1138 -107825.3880 299.5733 -160.9144 -127.0715 764855.5972 33.7602 34.1088 PRESSURE: 206600 18.0866 82.0798 -144.927 81.2714 -63.8289 36.3522 -63.6157 -90.4994 -157.839 GPRESSURE: 206600 -25.8619 27.8013 -205.287 37.0305 -28.7452 165.007 11.7054 -159.772 -96.9748 PRESSAVG: 206600 -35.9557 27.7152 -38.7996 2.65086 -11.1765 -31.6253 45.1949 -117.441 40.9532 GPRESSAVG: 206600 -38.3573 41.2716 -41.0332 -2.08197 -12.4107 -26.5532 46.1246 -124.933 42.5685 TIMING: 206600 CPU: 653.119, 0.00311571/step Wall: 653.119, 0.00311571/step, 0.25393 hours remaining, 236.656250 MB of memory in use. ENERGY: 206600 3978.2599 20606.6682 14828.8198 254.6712 -202875.7855 2905.0890 130.2742 0.0000 52021.5592 -108150.4440 298.9686 -160172.0033 -107796.8021 299.3776 -67.8606 -50.5273 766585.0516 -2.0597 -2.7332 PRESSURE: 206640 -41.8105 -87.6315 18.4533 -81.138 -173.838 -55.3175 76.4063 -155.679 165.877 GPRESSURE: 206640 6.31051 -90.8439 139.617 -32.5406 -147.953 30.3257 92.8256 -215.159 184.381 PRESSAVG: 206640 52.8583 -0.629563 -53.9577 0.0401066 -24.1543 50.0844 11.3762 -79.2449 64.0489 GPRESSAVG: 206640 56.9129 -2.96825 -53.9674 3.53636 -21.2376 47.6367 4.93313 -75.7131 56.7043 TIMING: 206640 CPU: 653.243, 0.00310566/step Wall: 653.243, 0.00310566/step, 0.253076 hours remaining, 236.656250 MB of memory in use. ENERGY: 206640 3969.4387 20702.7534 14765.7338 232.9662 -203683.6175 3495.7353 115.9635 0.0000 52252.1529 -108148.8737 300.2938 -160401.0266 -107786.6288 299.6772 -16.5907 14.2462 765627.7892 30.9177 30.7932 PRESSURE: 206680 93.354 -146.444 32.5982 -156.362 -114.81 -109.183 45.4131 -197.544 -330.228 GPRESSURE: 206680 42.7043 -86.0748 51.896 -243.107 -66.301 -171.814 0.200896 -144.19 -256.925 PRESSAVG: 206680 109.225 14.8336 -22.3721 13.7739 -3.89651 67.9009 21.0154 -24.2902 -7.02723 GPRESSAVG: 206680 102.107 16.4068 -20.354 5.76289 -3.5962 73.6787 25.2964 -27.7597 0.102157 TIMING: 206680 CPU: 653.368, 0.00312379/step Wall: 653.368, 0.00312379/step, 0.254519 hours remaining, 236.656250 MB of memory in use. ENERGY: 206680 3984.2761 20682.1198 14773.0620 258.3732 -203154.5839 3173.7160 107.6714 0.0000 52109.1877 -108066.1778 299.4722 -160175.3655 -107699.1738 299.7945 -117.2282 -93.5071 765980.9032 32.7671 32.8709 PRESSURE: 206720 17.272 58.9596 5.21683 21.775 -59.851 88.0465 20.5698 71.7462 -133.113 GPRESSURE: 206720 14.0976 42.8026 -16.1008 98.1538 17.122 87.8369 113.024 116.126 -129.728 PRESSAVG: 206720 47.3715 135.094 -47.9104 115.605 -5.86821 38.1606 -26.3178 -12.6549 -69.7228 GPRESSAVG: 206720 52.1889 130.524 -49.3075 114.9 -13.7731 30.1435 -31.9969 -14.0796 -68.025 TIMING: 206720 CPU: 653.493, 0.00312278/step Wall: 653.493, 0.00312278/step, 0.254402 hours remaining, 236.656250 MB of memory in use. ENERGY: 206720 3962.1508 20523.7204 14700.9697 256.2316 -202912.0415 2951.9281 108.8441 0.0000 52192.6254 -108215.5714 299.9517 -160408.1968 -107863.8043 299.5351 -58.5640 -32.8361 766630.1044 -9.4065 -9.8697 PRESSURE: 206760 -153.514 287.406 35.2346 241.331 -23.1917 -9.70546 19.3738 35.8024 77.1658 GPRESSURE: 206760 -154.975 182.36 -25.6066 302.744 49.7425 -127.076 52.8001 64.4706 82.0281 PRESSAVG: 206760 19.8519 210.639 20.9871 163.932 -43.7812 -63.1671 23.3565 -48.8908 22.0927 GPRESSAVG: 206760 17.1718 200.481 17.3831 180.188 -38.4837 -64.011 27.0762 -40.4798 19.7017 TIMING: 206760 CPU: 653.617, 0.00309132/step Wall: 653.617, 0.00309132/step, 0.251805 hours remaining, 236.656250 MB of memory in use. ENERGY: 206760 3954.8766 20632.0271 14809.9691 257.0644 -203033.4291 2999.4391 125.6282 0.0000 52011.9923 -108242.4323 298.9136 -160254.4246 -107879.9590 298.9921 -33.1799 -7.7350 767105.2259 -0.6122 -0.5367 PRESSURE: 206800 -223.658 87.6628 136.42 65.1199 144.541 74.6704 78.9958 156.409 -235.318 GPRESSURE: 206800 -76.0445 56.5631 119.292 -14.8259 116.767 -19.4402 -65.1356 286.265 -294.649 PRESSAVG: 206800 -25.2819 83.8855 57.685 48.0119 37.6836 -93.1732 14.538 -14.7182 -42.3291 GPRESSAVG: 206800 -24.2423 89.8945 57.6678 44.4322 37.3378 -92.4727 25.3596 -20.2543 -43.5854 TIMING: 206800 CPU: 653.741, 0.00310775/step Wall: 653.741, 0.00310776/step, 0.253109 hours remaining, 236.656250 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: 206800 3991.0884 20768.2609 14749.4675 245.2318 -202958.3074 2907.8877 131.1722 0.0000 51813.7488 -108351.4500 297.7743 -160165.1988 -107997.1122 298.7450 -104.8118 -84.6421 767118.8270 -9.9758 -10.1633 PRESSURE: 206840 307.489 126.204 55.3543 142.756 18.8468 -76.9521 4.9166 -35.1358 80.2306 GPRESSURE: 206840 267.929 207.935 70.7078 121.897 118.811 -129.309 -61.889 31.2765 109.835 PRESSAVG: 206840 -47.5078 150.56 136.165 148.015 99.2231 -22.4526 75.8335 45.5077 -7.97996 GPRESSAVG: 206840 -37.741 158.038 141.542 142.746 88.4831 -23.6133 65.5982 45.427 -5.59131 TIMING: 206840 CPU: 653.866, 0.00311014/step Wall: 653.866, 0.00311013/step, 0.253268 hours remaining, 236.656250 MB of memory in use. ENERGY: 206840 4027.6681 20483.6695 14782.0211 249.5566 -203173.8009 3231.1799 123.3583 0.0000 51832.2331 -108444.1142 297.8806 -160276.3474 -108080.2526 298.6065 135.5222 165.5252 766177.9742 14.5785 15.0503 PRESSURE: 206880 -48.1981 -304.895 10.1836 -291.627 297.577 -21.4317 -31.8865 -2.30309 126.121 GPRESSURE: 206880 12.1336 -347.566 -56.0287 -249.137 327.233 -38.1283 -105.926 -26.9715 115.924 PRESSAVG: 206880 -88.5132 -6.13824 64.9232 10.9476 -41.6953 -42.5563 18.2662 -19.7314 49.5674 GPRESSAVG: 206880 -95.9247 -11.9908 65.7945 17.9417 -33.0384 -37.0113 3.85418 -24.9642 46.6071 TIMING: 206880 CPU: 653.99, 0.00311899/step Wall: 653.99, 0.003119/step, 0.253956 hours remaining, 236.656250 MB of memory in use. ENERGY: 206880 4044.1544 20597.1865 14713.3280 245.0593 -203401.8193 3193.3817 121.8692 0.0000 52116.4931 -108370.3471 299.5142 -160486.8402 -108015.9712 299.0203 125.1667 151.7634 766602.6296 -26.8804 -27.4520 PRESSURE: 206920 377.83 -96.9089 195.131 -67.022 -330.06 -178.095 122.696 -169.689 213.455 GPRESSURE: 206920 353.799 -115.527 167.919 108.386 -230.399 -249.731 95.6168 -90.6821 213.634 PRESSAVG: 206920 78.9667 42.9133 58.2564 60.2219 -67.6606 -94.3796 1.81891 -88.1103 -41.0225 GPRESSAVG: 206920 74.2956 40.0826 57.438 48.8173 -61.9178 -90.8562 21.2433 -84.1172 -42.6123 TIMING: 206920 CPU: 654.115, 0.0031069/step Wall: 654.115, 0.00310689/step, 0.252936 hours remaining, 236.656250 MB of memory in use. ENERGY: 206920 3939.5040 20523.8555 14817.4369 254.9200 -203521.0959 3409.5205 122.1850 0.0000 52089.7562 -108363.9179 299.3605 -160453.6742 -108005.9805 299.6093 87.0753 112.3449 767226.9450 -9.9054 -10.0781 PRESSURE: 206960 -228.078 223.745 -12.2353 248.124 -55.5831 79.1587 -72.5095 99.3497 508.154 GPRESSURE: 206960 -171.398 163.169 -55.3558 179.776 -9.91531 -89.1123 36.823 -8.84609 500.429 PRESSAVG: 206960 -75.9634 88.1032 10.8364 121.632 78.7312 8.20507 -57.2576 23.7205 -29.6568 GPRESSAVG: 206960 -75.8407 92.9622 12.9668 130.384 75.6142 -9.44181 -60.531 24.4345 -25.3738 TIMING: 206960 CPU: 654.239, 0.00310798/step Wall: 654.239, 0.00310798/step, 0.252989 hours remaining, 236.656250 MB of memory in use. ENERGY: 206960 3992.4962 20553.5606 14730.5656 235.9987 -203301.7996 3362.1887 130.2383 0.0000 51969.2684 -108327.4830 298.6681 -160296.7514 -107963.3968 298.9728 74.8311 106.3720 767601.9107 -8.9630 -8.5334 WRITING VELOCITIES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 207000 WRITING COORDINATES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART COORDINATES PRESSURE: 207000 -144.538 337.526 -135.093 306.734 159.912 73.7295 -144.229 45.8342 -42.7496 GPRESSURE: 207000 -87.2524 241.629 -64.6255 268.766 172.481 24.9171 -191.618 59.2937 -42.1724 PRESSAVG: 207000 -101.494 65.5781 2.695 61.3065 138.893 -15.6307 -40.1174 -13.6422 -15.9225 GPRESSAVG: 207000 -95.7356 61.2459 -0.183915 60.4134 132.295 0.0684334 -47.7375 -11.2504 -14.8576 TIMING: 207000 CPU: 654.436, 0.00493012/step Wall: 654.436, 0.00493011/step, 0.401257 hours remaining, 236.656250 MB of memory in use. ENERGY: 207000 3940.6776 20451.7898 14715.4922 244.0737 -203037.7781 3123.0650 120.0686 0.0000 52107.5121 -108335.0991 299.4626 -160442.6112 -107963.4991 298.1915 -9.1252 14.3521 767185.4720 7.1590 7.2341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 207000 PRESSURE: 207040 -647.413 -53.9328 21.2078 -114.484 -196.008 -59.5393 32.1895 -99.467 -138.616 GPRESSURE: 207040 -585.16 -19.9164 -2.59418 -118.048 -141.747 -104.774 -70.9566 -44.5685 -152.331 PRESSAVG: 207040 -65.7387 50.2094 32.2879 1.56884 41.3872 9.36498 36.3547 -26.1217 -6.93053 GPRESSAVG: 207040 -70.5792 54.9285 28.6308 -0.368455 47.623 2.34664 44.1007 -29.3081 -6.98329 TIMING: 207040 CPU: 654.58, 0.00358815/step Wall: 654.58, 0.00358814/step, 0.291995 hours remaining, 236.656250 MB of memory in use. ENERGY: 207040 4066.7571 20641.2396 14710.2893 230.5144 -203061.1818 2980.8327 117.8812 0.0000 52001.9015 -108311.7659 298.8556 -160313.6674 -107954.6964 299.3005 -327.3456 -293.0793 767978.2481 -10.4274 -9.9798 PRESSURE: 207080 55.9724 -1.14765 76.7696 -46.8277 -102.507 20.6007 72.4286 -27.3917 -179.784 GPRESSURE: 207080 77.9533 -92.02 126.034 3.20964 -95.2744 57.1334 177.666 108.184 -149.22 PRESSAVG: 207080 -76.9544 94.5529 -88.095 33.4505 -25.9378 161.068 -79.8327 101.407 17.8934 GPRESSAVG: 207080 -82.1527 84.6175 -82.4678 36.6463 -23.6088 164.384 -75.9269 106.799 19.9014 TIMING: 207080 CPU: 654.705, 0.00312568/step Wall: 654.705, 0.00312567/step, 0.254326 hours remaining, 236.656250 MB of memory in use. ENERGY: 207080 3999.9539 20499.4765 14679.3712 243.6036 -203354.2544 3291.9578 109.9708 0.0000 52190.0315 -108339.8890 299.9368 -160529.9205 -107989.8046 299.2035 -75.4395 -55.5137 767471.2023 -28.3329 -28.6200 PRESSURE: 207120 -193.109 75.0076 80.8727 19.9352 -291.146 -79.7309 45.8841 -71.3889 91.7223 GPRESSURE: 207120 -105.569 123.757 66.8758 162.681 -238.028 -97.1651 165.106 -88.5594 54.1715 PRESSAVG: 207120 1.45209 9.05291 50.0091 -33.9209 -66.5649 29.5721 32.9649 7.94394 -5.75758 GPRESSAVG: 207120 9.76207 13.3738 49.7086 -39.9483 -71.7227 30.0022 22.7898 7.27486 -6.89315 TIMING: 207120 CPU: 654.83, 0.00314035/step Wall: 654.83, 0.00314035/step, 0.255485 hours remaining, 236.656250 MB of memory in use. ENERGY: 207120 3970.9348 20487.6117 14732.6377 240.7668 -203400.5967 3431.8188 119.5277 0.0000 52108.6999 -108308.5994 299.4694 -160417.2993 -107931.5967 299.2943 -130.8444 -96.4752 768689.3113 -23.6235 -22.9513 PRESSURE: 207160 -34.3783 392.981 50.9716 408.075 35.1832 -58.9796 25.0543 35.1204 153.079 GPRESSURE: 207160 -1.36372 215.935 101.565 364.511 19.5781 126.524 -24.0554 24.7475 194.103 PRESSAVG: 207160 102.297 56.5669 49.3286 29.1775 -175.473 -5.26249 18.619 55.0746 -4.42017 GPRESSAVG: 207160 101.466 55.9344 47.7434 37.7124 -171.975 -2.14638 28.0173 44.2752 -7.1068 TIMING: 207160 CPU: 654.955, 0.00311101/step Wall: 654.955, 0.00311101/step, 0.253063 hours remaining, 236.656250 MB of memory in use. ENERGY: 207160 3949.2616 20555.8889 14717.6067 243.3519 -202863.0176 3023.6547 113.4914 0.0000 51934.3855 -108325.3768 298.4676 -160259.7623 -107957.5645 298.4214 51.2948 70.7726 769018.4359 -25.8655 -25.8718 PRESSURE: 207200 138.261 -67.1006 163.991 -9.93574 -148.013 -216.153 69.0113 -68.7632 -166.118 GPRESSURE: 207200 104.418 -61.7321 125.375 -83.8908 -58.9686 -205.476 106.531 0.173748 -124.877 PRESSAVG: 207200 -82.0148 35.0964 90.1289 73.3602 -10.9374 -159.653 32.4902 -29.3956 5.09725 GPRESSAVG: 207200 -84.9406 32.0799 89.9968 72.4283 -7.19865 -161.144 25.5059 -19.481 4.66806 TIMING: 207200 CPU: 655.079, 0.00310602/step Wall: 655.079, 0.00310602/step, 0.252623 hours remaining, 236.656250 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: 207200 3961.2545 20498.2404 14732.9028 241.4668 -203054.5877 3152.4673 112.9897 0.0000 52029.5980 -108325.6682 299.0148 -160355.2662 -107970.9937 297.9511 -58.6235 -26.4756 767351.3444 -29.2850 -29.1571 PRESSURE: 207240 -207.527 -83.2519 26.8893 -16.6427 -95.3052 187.076 -47.1832 249.586 -95.4021 GPRESSURE: 207240 -199.789 -53.0348 65.3111 26.9201 -65.4678 175.935 -92.0688 205.415 -84.179 PRESSAVG: 207240 -83.818 19.6072 112.054 87.3749 59.7169 -29.5282 14.7329 84.2043 -1.99125 GPRESSAVG: 207240 -78.8423 24.5564 114.71 81.4341 51.4912 -42.2521 17.7047 84.2696 0.363192 TIMING: 207240 CPU: 655.203, 0.00309309/step Wall: 655.203, 0.00309309/step, 0.251537 hours remaining, 236.656250 MB of memory in use. ENERGY: 207240 3997.2861 20514.1671 14654.5206 251.2028 -203214.5057 3263.9373 117.9721 0.0000 52113.6768 -108301.7427 299.4980 -160415.4196 -107940.8348 298.6511 -132.7446 -116.4787 767648.7932 -8.6974 -8.9960 PRESSURE: 207280 52.6551 -205.809 -7.48111 -138.357 52.4481 123.386 -31.4596 105.035 520.501 GPRESSURE: 207280 130.28 -301.199 43.2888 -86.6031 131.958 214.147 -87.4107 172.35 465.501 PRESSAVG: 207280 60.3305 -42.6492 84.6536 22.8757 43.9583 2.83412 33.2617 18.6267 84.9235 GPRESSAVG: 207280 61.6559 -37.967 82.6491 30.6155 47.2934 16.4907 36.6314 14.7854 82.2042 TIMING: 207280 CPU: 655.325, 0.00306378/step Wall: 655.325, 0.00306379/step, 0.24912 hours remaining, 236.656250 MB of memory in use. ENERGY: 207280 4012.9611 20440.8183 14716.7222 250.9009 -203865.5329 3815.6751 120.4468 0.0000 52141.6852 -108366.3232 299.6590 -160508.0084 -107994.6075 299.3971 208.5349 242.5798 765577.5407 63.0708 63.7178 PRESSURE: 207320 43.0148 -175.882 46.2883 -88.628 461.202 -169.303 -37.6459 -238.747 225.296 GPRESSURE: 207320 116.825 -80.7996 -68.7456 -32.5293 511.124 -119.361 97.8935 -305.723 178.784 PRESSAVG: 207320 -90.0791 -82.5826 -106.185 -15.3704 78.7639 38.8784 -142.283 -9.27396 0.60817 GPRESSAVG: 207320 -91.6938 -90.3076 -110.439 -29.4774 77.9151 36.2272 -143.935 -7.73225 1.77982 TIMING: 207320 CPU: 655.45, 0.0031155/step Wall: 655.45, 0.0031155/step, 0.25329 hours remaining, 236.656250 MB of memory in use. ENERGY: 207320 3961.0929 20583.4087 14689.8918 251.8984 -203585.3896 3451.3992 116.6100 0.0000 52172.4791 -108358.6096 299.8360 -160531.0887 -107995.3283 299.2931 243.1709 268.9111 766209.1624 -3.5690 -3.9996 PRESSURE: 207360 -186.902 116.308 97.0505 187.254 -145.76 -43.3427 36.7149 -97.9391 -214.86 GPRESSURE: 207360 -164.575 137.575 156.938 149.128 -218.39 -139.296 -49.8979 18.6005 -102.067 PRESSAVG: 207360 56.7855 -108.367 22.7717 -18.65 -51.8938 133.559 -70.3849 68.298 -46.7044 GPRESSAVG: 207360 54.6102 -94.8356 29.3765 -13.7669 -50.7294 130.766 -76.6076 67.1086 -46.4132 TIMING: 207360 CPU: 655.575, 0.00311703/step Wall: 655.575, 0.00311703/step, 0.25338 hours remaining, 236.656250 MB of memory in use. ENERGY: 207360 3992.1825 20615.3785 14690.5906 272.1391 -203202.7484 3118.9152 113.1242 0.0000 52057.0836 -108343.3348 299.1728 -160400.4183 -107974.5948 299.6509 -182.5073 -161.6773 768160.9131 -13.9376 -14.1775 PRESSURE: 207400 120.356 -38.3762 25.9581 13.0031 458.083 -51.5101 -14.9939 -76.7316 220.91 GPRESSURE: 207400 88.368 -23.8202 38.4896 0.903491 472.977 24.895 -45.2234 -60.4661 311.897 PRESSAVG: 207400 -98.3469 24.3634 49.1711 85.6402 9.02592 -47.2392 -0.742037 -92.0864 -23.8596 GPRESSAVG: 207400 -102.638 5.22966 48.3916 89.6412 13.0269 -38.9219 1.53427 -93.2857 -24.0886 TIMING: 207400 CPU: 655.698, 0.00308604/step Wall: 655.698, 0.00308604/step, 0.250826 hours remaining, 236.656250 MB of memory in use. ENERGY: 207400 4029.6399 20422.9959 14735.3177 263.7204 -203722.4167 3695.6030 120.8420 0.0000 52118.6122 -108335.6857 299.5264 -160454.2979 -107956.7911 298.8447 266.4495 291.0806 767073.6950 -37.7269 -37.9000 PRESSURE: 207440 -325.19 -132.508 29.9361 -106.763 -149.917 98.9741 37.8792 37.1758 206.216 GPRESSURE: 207440 -253.759 -36.111 17.5809 -110.512 -191.163 177.531 89.4713 64.8446 250.562 PRESSAVG: 207440 -100.746 -39.4264 23.9236 -1.15598 205.518 85.2667 16.4168 44.6682 -26.4756 GPRESSAVG: 207440 -94.177 -25.1554 23.2052 -9.02948 199.973 79.9812 10.986 46.9871 -26.1251 TIMING: 207440 CPU: 655.822, 0.00309493/step Wall: 655.822, 0.00309493/step, 0.251514 hours remaining, 236.656250 MB of memory in use. ENERGY: 207440 3939.9078 20554.2052 14670.5967 251.7512 -203329.7478 3200.1358 125.0005 0.0000 52113.0055 -108475.1451 299.4942 -160588.1506 -108102.8668 299.2614 -89.6303 -64.7865 769551.3062 26.0988 26.5570 PRESSURE: 207480 89.5598 112.75 -272.065 95.3803 -233.068 125.997 -236.252 58.8355 117.933 GPRESSURE: 207480 94.6609 145.301 -342.532 41.7451 -120.477 99.5077 -291.384 23.2732 68.249 PRESSAVG: 207480 -69.4231 39.9116 -36.4877 40.1725 6.28407 64.3323 -24.9478 0.145532 -48.5423 GPRESSAVG: 207480 -74.9438 32.9861 -41.5407 53.3084 9.68366 64.8694 -25.8466 0.82179 -46.3087 TIMING: 207480 CPU: 655.946, 0.00310805/step Wall: 655.946, 0.00310805/step, 0.252547 hours remaining, 236.656250 MB of memory in use. ENERGY: 207480 4022.2289 20577.1805 14717.8015 278.5339 -203361.4781 3332.1606 125.9805 0.0000 51813.9605 -108493.6317 297.7755 -160307.5922 -108134.5623 298.3824 -8.5252 14.1444 768269.8027 -37.2271 -37.1896 PRESSURE: 207520 -333.146 254.704 77.2461 199.344 -202.669 194.473 146.264 119.4 -126.119 GPRESSURE: 207520 -270.809 283.194 122.128 126.331 -181.201 149.56 115.447 150.145 -149.968 PRESSAVG: 207520 -15.2208 111.828 -58.0365 78.3325 65.849 50.6409 3.72958 -7.33914 -30.9165 GPRESSAVG: 207520 -12.2722 116.04 -50.0718 72.327 69.8229 50.895 2.04847 -14.9508 -37.0649 TIMING: 207520 CPU: 656.07, 0.00309973/step Wall: 656.07, 0.00309973/step, 0.251836 hours remaining, 236.656250 MB of memory in use. ENERGY: 207520 3987.7211 20647.9230 14783.2249 252.5297 -203562.6899 3409.4663 112.6277 0.0000 51951.6045 -108417.5926 298.5666 -160369.1972 -108051.1834 298.0214 -220.6447 -200.6593 768152.8277 6.5706 6.8286 PRESSURE: 207560 -316.353 -25.4373 20.9843 -64.415 -123.758 205.366 72.3338 109.428 25.3003 GPRESSURE: 207560 -273.174 17.9502 23.8274 -38.4796 -138.772 249.428 133.462 128.168 75.7457 PRESSAVG: 207560 -39.4245 78.1476 -50.9645 26.452 5.99174 72.4902 16.3076 -29.9988 71.8566 GPRESSAVG: 207560 -35.7219 76.4488 -60.9789 23.2505 -7.25427 73.8704 25.8296 -24.514 81.1379 TIMING: 207560 CPU: 656.194, 0.00309355/step Wall: 656.194, 0.00309355/step, 0.251299 hours remaining, 236.656250 MB of memory in use. ENERGY: 207560 4053.0852 20504.1403 14750.9169 255.5595 -203592.5693 3476.8491 115.8065 0.0000 52010.2079 -108426.0040 298.9034 -160436.2118 -108060.9910 299.0141 -138.2701 -112.0667 767938.3126 12.8080 12.7206 PRESSURE: 207600 324.798 198.05 -11.7381 164.114 37.276 11.483 19.4794 -28.7243 -183.609 GPRESSURE: 207600 306.932 202.743 57.3757 117.836 179.467 -102.727 46.8696 18.9934 -249.343 PRESSAVG: 207600 -35.1302 51.6157 74.364 12.7983 6.6271 31.1885 106.532 -31.2818 -71.7531 GPRESSAVG: 207600 -46.5689 52.5589 74.7426 13.4674 17.7174 23.1607 99.0205 -29.7831 -72.9982 TIMING: 207600 CPU: 656.319, 0.00311952/step Wall: 656.319, 0.00311952/step, 0.253374 hours remaining, 236.656250 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: 207600 3915.3510 20443.5828 14743.8118 259.4180 -203282.6087 3245.4780 128.2503 0.0000 52104.5679 -108442.1488 299.4457 -160546.7167 -108076.6503 298.6570 59.4882 79.0185 768539.4811 -33.4187 -33.9499 PRESSURE: 207640 7.43304 -89.0787 67.7519 -75.1698 322.526 -96.4451 116.101 -151.292 198.84 GPRESSURE: 207640 132.455 -49.8461 143.624 -184.179 278.802 -39.2932 -0.23282 -81.0545 208.3 PRESSAVG: 207640 -117.309 103.255 1.85737 97.5653 112.667 15.426 50.8195 -35.5121 22.551 GPRESSAVG: 207640 -109.899 97.6432 5.63177 95.4784 110.066 23.2696 54.0712 -33.4818 18.5079 TIMING: 207640 CPU: 656.443, 0.00311286/step Wall: 656.443, 0.00311286/step, 0.252799 hours remaining, 236.656250 MB of memory in use. ENERGY: 207640 3950.4137 20666.6031 14690.4899 223.8175 -203671.8500 3559.1764 122.5678 0.0000 52181.4522 -108277.3295 299.8875 -160458.7817 -107909.8533 298.8440 176.2663 206.5187 768186.3822 5.9696 6.2252 PRESSURE: 207680 8.30063 30.3226 76.2273 51.3303 -222.691 37.651 134.751 -16.3445 -138.538 GPRESSURE: 207680 -22.1952 80.7282 23.0416 35.9903 -197.074 41.7626 119.821 -103.901 -52.8048 PRESSAVG: 207680 -16.21 -21.7352 10.698 -6.23796 41.7658 -20.761 64.6002 -79.2116 -63.4016 GPRESSAVG: 207680 -14.1259 -11.727 0.783062 -5.19411 38.8413 -16.1049 74.467 -94.6564 -62.9583 TIMING: 207680 CPU: 656.568, 0.00310865/step Wall: 656.568, 0.00310865/step, 0.252422 hours remaining, 236.656250 MB of memory in use. ENERGY: 207680 3970.2595 20702.6004 14756.9789 249.9846 -203016.2278 3022.7635 116.7211 0.0000 51850.8670 -108346.0529 297.9876 -160196.9199 -107997.4783 299.1958 -117.6428 -90.6914 769952.3299 -12.6152 -12.7476 PRESSURE: 207720 -429.003 -126.75 214.341 -90.7639 -259.37 319.697 232.07 293.202 57.1062 GPRESSURE: 207720 -323.056 -202.506 72.6864 -70.5114 -279.586 235.066 234.876 240.574 63.0081 PRESSAVG: 207720 34.3112 -17.8327 -19.2161 13.0244 -62.206 -12.1176 5.48866 -40.4871 13.2216 GPRESSAVG: 207720 31.8268 -22.9363 -14.4483 13.7935 -60.9063 -18.2015 -4.44703 -33.5986 15.7789 TIMING: 207720 CPU: 656.691, 0.00308478/step Wall: 656.691, 0.00308478/step, 0.25045 hours remaining, 236.656250 MB of memory in use. ENERGY: 207720 3927.1582 20590.3273 14710.2518 233.3814 -203565.3973 3474.4603 114.1017 0.0000 52211.3817 -108304.3349 300.0595 -160515.7166 -107945.8411 299.2317 -210.4222 -179.8779 768620.0723 -4.8911 -4.4335 PRESSURE: 207760 115.472 49.6588 -308.277 74.9427 -154.794 353.269 -270.598 378.339 71.2416 GPRESSURE: 207760 132.711 142.734 -327.282 50.2117 -110.521 409.164 -161.984 322.557 88.6009 PRESSAVG: 207760 -25.1709 -5.98529 44.4333 27.6902 146.139 187.363 73.9253 170.625 -1.62586 GPRESSAVG: 207760 -19.8932 -4.50407 48.7206 19.3235 145.836 186.477 78.5292 171.769 -5.08295 TIMING: 207760 CPU: 656.815, 0.00309774/step Wall: 656.815, 0.00309774/step, 0.251467 hours remaining, 236.656250 MB of memory in use. ENERGY: 207760 3920.0569 20569.7076 14794.2088 279.7986 -203114.3751 3166.0879 115.9128 0.0000 52037.1822 -108231.4204 299.0584 -160268.6026 -107873.3652 299.1314 10.6398 36.9304 768157.7352 39.7807 40.2866 PRESSURE: 207800 175.153 -21.595 168.777 -76.8998 65.8189 -124.212 185.396 -28.6272 335.073 GPRESSURE: 207800 164.236 -41.0916 164.352 6.22142 218.516 -111.365 103.828 -0.158361 282.64 PRESSAVG: 207800 28.422 -10.85 22.8499 -19.2658 -80.3218 2.33958 47.7217 74.01 -49.8876 GPRESSAVG: 207800 22.9718 -7.51595 26.407 -13.5984 -74.8775 -3.09563 48.4766 81.8677 -50.2169 TIMING: 207800 CPU: 656.939, 0.00309785/step Wall: 656.939, 0.00309785/step, 0.251442 hours remaining, 236.656250 MB of memory in use. ENERGY: 207800 3990.9831 20489.9312 14756.4138 247.9716 -203280.0300 3173.3695 118.7273 0.0000 52291.4142 -108211.2191 300.5195 -160502.6333 -107844.1691 299.4202 192.0151 221.7972 767063.8212 -33.9291 -34.0408 PRESSURE: 207840 160.929 184.488 -293.831 114.911 -119.801 -229.509 -311.633 -146.614 -69.6305 GPRESSURE: 207840 98.3645 223.787 -275.149 190.908 -105.609 -263.389 -317.626 -43.9385 50.0671 PRESSAVG: 207840 18.2375 116.814 -60.3832 52.2436 -3.69689 -27.4932 -55.5194 71.1038 -10.8109 GPRESSAVG: 207840 19.5524 114.322 -66.3689 57.8353 -8.64957 -26.0604 -61.4131 63.4894 -6.85682 TIMING: 207840 CPU: 657.062, 0.00307315/step Wall: 657.062, 0.00307315/step, 0.249404 hours remaining, 236.656250 MB of memory in use. ENERGY: 207840 3974.0413 20464.2023 14728.6379 244.7376 -203182.6672 3325.7949 108.8217 0.0000 52097.8536 -108238.5779 299.4071 -160336.4315 -107867.1062 299.9657 -9.5008 14.2743 767691.5568 1.2432 1.3487 PRESSURE: 207880 97.7438 10.1458 188.268 -43.3046 270.737 100.052 116.278 170.888 293.654 GPRESSURE: 207880 171.929 -50.9057 221.385 30.5067 312.628 114.008 144.085 97.9543 280.854 PRESSAVG: 207880 -83.7577 39.2463 59.8763 -39.8163 8.60252 -164.361 8.45123 -87.1234 16.5511 GPRESSAVG: 207880 -81.8997 38.5298 61.8396 -45.2428 5.59833 -164.646 15.528 -83.4984 18.1052 TIMING: 207880 CPU: 657.185, 0.00307601/step Wall: 657.185, 0.00307601/step, 0.249601 hours remaining, 236.656250 MB of memory in use. ENERGY: 207880 3871.8872 20538.2109 14762.5812 237.4880 -203207.8365 3347.0598 107.8865 0.0000 52085.1293 -108257.5937 299.3340 -160342.7230 -107895.7779 299.2945 220.7116 255.1372 767651.1424 -19.5347 -19.3987 PRESSURE: 207920 -298.891 8.80643 68.6826 27.7849 -44.5855 125.305 8.59339 118.185 70.0903 GPRESSURE: 207920 -254.098 79.2424 23.2736 -17.4065 -106.966 153.782 94.3512 62.34 165.526 PRESSAVG: 207920 85.577 -19.3498 107.553 -25.8006 -42.2479 -69.6321 53.7599 -31.3888 43.2717 GPRESSAVG: 207920 80.7168 -12.8475 109.457 -30.4507 -35.2636 -69.3908 40.8262 -26.9321 42.9256 TIMING: 207920 CPU: 657.31, 0.00313257/step Wall: 657.31, 0.00313257/step, 0.254156 hours remaining, 236.656250 MB of memory in use. ENERGY: 207920 4024.8800 20611.0192 14713.9851 238.6378 -203394.0458 3367.0223 121.6570 0.0000 52033.2447 -108283.5998 299.0358 -160316.8444 -107929.6843 298.8308 -91.1286 -65.1791 767560.8472 28.8669 29.4596 PRESSURE: 207960 -170.882 57.217 -27.2403 122.863 -243.494 74.2433 -82.68 50.3349 -186.53 GPRESSURE: 207960 -68.0408 -61.2513 39.0987 289.43 -282.849 120.321 -243.504 54.1927 -192.585 PRESSAVG: 207960 -93.093 48.5666 -12.8813 83.4994 39.853 13.3139 -70.9827 -2.1169 19.4137 GPRESSAVG: 207960 -85.3883 43.7185 -14.9487 90.832 34.5867 18.4567 -65.1015 -7.36688 17.1696 TIMING: 207960 CPU: 657.435, 0.00312529/step Wall: 657.435, 0.00312529/step, 0.25353 hours remaining, 236.656250 MB of memory in use. ENERGY: 207960 3975.2085 20460.1207 14732.9723 233.7889 -203286.2096 3191.5086 117.6525 0.0000 52306.4030 -108268.5551 300.6056 -160574.9581 -107902.2385 299.6560 -200.3020 -181.1582 767342.0073 -11.2754 -11.2106 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 208000 WRITING COORDINATES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 208000 51.276 87.7943 31.9275 164.003 -328.416 -103.977 7.80786 -135.171 164.929 GPRESSURE: 208000 2.50997 127.009 72.9129 121.747 -209.579 -80.9191 11.2396 -132.176 180.971 PRESSAVG: 208000 56.4743 -57.7613 109.871 20.4425 -18.9713 45.0563 61.7167 7.5395 12.0918 GPRESSAVG: 208000 50.1798 -72.3984 111.531 27.2682 -6.96517 32.2 67.6335 17.8069 7.87426 TIMING: 208000 CPU: 657.648, 0.00533322/step Wall: 657.648, 0.00533322/step, 0.432584 hours remaining, 236.656250 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: 208000 3992.7360 20434.2481 14780.8320 258.0453 -203005.7366 3110.0008 123.1488 0.0000 52040.6979 -108266.0279 299.0786 -160306.7258 -107903.5816 298.9441 -37.4036 -8.6995 767119.9479 16.5316 17.0296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 208000 PRESSURE: 208040 -358.436 -90.9792 -156.967 -0.447316 313.939 -108.16 -127.781 -148.289 73.1301 GPRESSURE: 208040 -239.409 -77.7808 -147.451 -89.4015 272.636 -101.984 -110.505 -267.506 63.8872 PRESSAVG: 208040 27.1839 -166.128 -57.9039 -82.9813 -14.6364 -130.895 -53.8532 -157.954 -74.7686 GPRESSAVG: 208040 30.2104 -156.867 -62.3215 -85.3127 -27.0227 -129.483 -54.1055 -162.822 -66.1732 TIMING: 208040 CPU: 657.789, 0.00352416/step Wall: 657.789, 0.00352416/step, 0.28581 hours remaining, 236.656250 MB of memory in use. ENERGY: 208040 3989.6485 20653.3240 14757.9831 242.7104 -203380.3585 3251.8926 118.3522 0.0000 52100.3874 -108266.0601 299.4216 -160366.4476 -107914.4516 299.2273 9.5443 32.3716 767114.6199 -20.7404 -20.9952 PRESSURE: 208080 65.4191 -264.512 -239.621 -193.742 -175.658 -244.841 -130.042 -329.402 -560.004 GPRESSURE: 208080 2.80596 -124.078 -246.393 -152.865 -90.2148 -202.411 -9.3328 -224.974 -509.924 PRESSAVG: 208080 -44.661 -57.8506 -114.546 18.4712 38.0337 48.4383 -39.2098 -20.7826 25.4938 GPRESSAVG: 208080 -50.4208 -53.5399 -114.116 20.0528 40.938 53.2891 -38.5428 -20.219 27.4878 TIMING: 208080 CPU: 657.913, 0.00308039/step Wall: 657.913, 0.00308039/step, 0.249786 hours remaining, 236.656250 MB of memory in use. ENERGY: 208080 3919.8069 20650.7106 14803.0866 259.7320 -203278.1285 3284.3900 126.8650 0.0000 51950.5173 -108283.0201 298.5603 -160233.5374 -107920.2593 298.8558 -223.4140 -199.1109 767554.3528 6.2888 6.0017 PRESSURE: 208120 -4.15622 -20.3682 -210.739 21.7947 -156.334 120.932 -110.6 23.4836 -1.48504 GPRESSURE: 208120 -55.6727 -124.57 -219.298 -163.059 -61.7782 120.124 -261.75 -0.00298166 32.0686 PRESSAVG: 208120 118.657 -51.9399 -177.57 8.63246 -2.55665 35.2345 -73.3199 -50.1377 27.0121 GPRESSAVG: 208120 121.99 -55.286 -176.388 0.824158 -2.92712 37.0514 -74.4151 -60.6648 25.1444 TIMING: 208120 CPU: 658.036, 0.00309454/step Wall: 658.036, 0.00309454/step, 0.250899 hours remaining, 236.656250 MB of memory in use. ENERGY: 208120 3922.5293 20601.1315 14824.4052 251.0354 -203156.9122 3303.1942 122.9289 0.0000 51880.9088 -108250.7789 298.1603 -160131.6877 -107887.9809 299.1903 -53.9918 -28.4607 766530.8909 47.7041 48.0690 PRESSURE: 208160 277.946 -5.88772 -54.3573 12.9209 -74.0635 29.6319 3.35424 -22.9146 282.775 GPRESSURE: 208160 261.906 20.8977 -43.8105 120.505 15.8349 71.946 76.1056 -5.06648 271.033 PRESSAVG: 208160 99.9584 -43.4152 -109.624 -16.2465 -33.9578 -16.7911 -20.4009 -92.4209 -1.05408 GPRESSAVG: 208160 92.8235 -40.3345 -114.74 -5.76133 -28.8397 -1.66607 -17.4652 -84.9327 1.98044 TIMING: 208160 CPU: 658.159, 0.00307265/step Wall: 658.159, 0.00307265/step, 0.24909 hours remaining, 236.656250 MB of memory in use. ENERGY: 208160 4012.4635 20324.8798 14828.6392 264.1887 -203157.0384 3299.3311 109.3750 0.0000 52188.3961 -108129.7650 299.9274 -160318.1610 -107756.9203 299.2384 162.2192 182.9246 766434.3736 21.6489 21.9881 PRESSURE: 208200 187.442 205.117 -308.326 202.177 19.3321 85.2889 -318.266 45.3975 29.1758 GPRESSURE: 208200 129.575 162.107 -372.541 118.47 138.999 119.108 -298.758 86.1581 74.1406 PRESSAVG: 208200 -12.1718 36.5912 -22.0247 48.4776 -92.2174 40.5155 -14.484 3.38774 6.56205 GPRESSAVG: 208200 -5.83802 39.8319 -17.1165 35.1695 -96.917 34.7802 -25.2969 -1.44232 4.62195 TIMING: 208200 CPU: 658.283, 0.00310539/step Wall: 658.283, 0.00310539/step, 0.251709 hours remaining, 236.656250 MB of memory in use. ENERGY: 208200 3938.8409 20604.7526 14796.5908 260.8962 -203149.1595 3097.3200 110.7824 0.0000 52109.3240 -108230.6527 299.4730 -160339.9767 -107874.0350 298.9491 78.6498 114.2384 766054.1701 -32.6091 -32.7110 PRESSURE: 208240 69.3088 -153.279 177.119 -177.467 481.64 208.819 175.079 170.656 614.065 GPRESSURE: 208240 193.026 -80.2951 155.935 -29.9472 489.65 249.522 162.847 79.785 549.755 PRESSAVG: 208240 -30.765 25.9421 -82.0236 7.55436 -8.83364 136.799 -91.4817 93.4524 -25.1965 GPRESSAVG: 208240 -31.5652 18.2799 -86.6777 17.4516 -8.62646 126.32 -80.8875 96.8839 -24.8782 TIMING: 208240 CPU: 658.407, 0.00308034/step Wall: 658.407, 0.00308034/step, 0.249645 hours remaining, 236.656250 MB of memory in use. ENERGY: 208240 3925.8874 20425.0524 14806.0353 245.9075 -203267.2081 3345.8107 115.9261 0.0000 52149.1358 -108253.4530 299.7018 -160402.5888 -107884.2010 299.1715 388.3380 410.8105 765521.9291 -21.5984 -21.6900 PRESSURE: 208280 319.405 156.334 31.9625 127.52 314.286 146.837 96.7265 66.2342 86.6278 GPRESSURE: 208280 362.916 50.2324 -28.208 22.9849 397.09 171.341 108.758 -47.3665 30.6005 PRESSAVG: 208280 -16.9009 -2.38508 82.619 -24.2986 190.369 141.067 111.182 91.8378 18.0045 GPRESSAVG: 208280 -12.5095 -2.21885 81.2986 -35.3042 186.333 150.477 109.371 87.6645 17.0766 TIMING: 208280 CPU: 658.53, 0.00309418/step Wall: 658.53, 0.00309417/step, 0.250731 hours remaining, 236.656250 MB of memory in use. ENERGY: 208280 3954.7513 20647.0479 14783.9094 242.9958 -203241.8128 3418.4947 125.9440 0.0000 51869.9496 -108198.7203 298.0973 -160068.6699 -107831.5049 299.3043 240.1063 263.5356 767267.3548 63.8242 63.6334 LDB: ============= START OF LOAD BALANCING ============== 671.725 LDB: ============== END OF LOAD BALANCING =============== 671.726 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 671.727 PRESSURE: 208320 -294.962 75.6842 -112.49 68.2566 -133.103 218.568 -14.2648 131.619 141.017 GPRESSURE: 208320 -245.511 13.8827 -17.3479 219.849 -104.775 237.138 11.2992 127.001 140.009 PRESSAVG: 208320 -73.9172 -22.0938 -35.1755 -47.2975 33.3072 58.3432 51.4936 -40.6733 5.78411 GPRESSAVG: 208320 -73.1407 -22.4488 -29.5813 -38.1154 40.5764 49.5269 49.428 -30.81 0.17614 TIMING: 208320 CPU: 658.657, 0.00316075/step Wall: 658.657, 0.00316076/step, 0.256091 hours remaining, 237.421875 MB of memory in use. ENERGY: 208320 3969.0686 20612.8158 14706.4864 225.7769 -203210.5324 3329.3155 134.1667 0.0000 52079.7778 -108153.1247 299.3032 -160232.9025 -107791.7356 299.2742 -95.6825 -70.0923 766669.0714 -11.6086 -10.7961 PRESSURE: 208360 67.808 202.421 100.267 224.982 -198.239 -169.117 182.909 -164.705 162.575 GPRESSURE: 208360 62.2301 139.135 57.68 113.882 -139.819 -148.783 111.307 -253.952 180.287 PRESSAVG: 208360 20.1251 41.5648 -108.315 53.3429 1.16073 -13.1815 -12.4447 -52.191 6.11905 GPRESSAVG: 208360 19.4989 43.7582 -101.723 53.7715 -1.33316 -11.4044 -23.0888 -53.4815 8.34444 TIMING: 208360 CPU: 658.781, 0.00311617/step Wall: 658.781, 0.00311617/step, 0.252445 hours remaining, 237.625000 MB of memory in use. ENERGY: 208360 3916.9545 20497.7628 14742.4361 248.6948 -203312.1191 3154.8768 115.9154 0.0000 52554.6874 -108080.7912 302.0325 -160635.4786 -107712.9881 299.9126 10.7146 34.2328 766531.7817 9.1350 8.8367 LDB: ============= START OF LOAD BALANCING ============== 672.04 LDB: Largest compute 6972 load 0.030798 is 15.7% of average load 0.195779 LDB: Average compute 0.004390 is 2.2% of average load 0.195779 LDB: TIME 672.043 LOAD: AVG 0.195779 MAX 0.219676 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.68 MB LDB: TIME 672.044 LOAD: AVG 0.195779 MAX 0.219676 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.68 MB LDB: TIME 672.044 LOAD: AVG 0.195779 MAX 0.215919 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.68 MB LDB: ============== END OF LOAD BALANCING =============== 672.046 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 672.05 PRESSURE: 208400 -89.6592 -115.079 83.6669 -84.146 -79.703 -169.627 104.039 -84.1897 214.006 GPRESSURE: 208400 6.36323 -76.2503 97.5354 -75.4991 -29.4245 -88.5153 85.9251 15.9769 148.747 PRESSAVG: 208400 79.4751 -34.0755 81.5664 -3.83451 -47.684 -17.2034 121.266 31.9843 -22.8235 GPRESSAVG: 208400 80.0535 -26.4116 71.603 -12.0239 -50.9229 -16.1641 124.415 25.0886 -18.4326 TIMING: 208400 CPU: 658.917, 0.00339856/step Wall: 658.917, 0.00339855/step, 0.275283 hours remaining, 238.496094 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: 208400 3940.1410 20537.5880 14674.0075 257.4752 -203167.7541 3125.6177 124.6006 0.0000 52372.4653 -108135.8588 300.9853 -160508.3241 -107771.5916 300.0393 14.8813 41.8951 766277.3664 2.9892 3.5660 PRESSURE: 208440 -65.4963 133.24 -267.256 139.025 -135.397 -179.924 -251.918 -63.2102 -204.245 GPRESSURE: 208440 -40.8179 100.78 -272.995 258.15 -30.4119 -167.426 -234.787 -16.0874 -244.937 PRESSAVG: 208440 -91.4192 -79.0346 -151.903 -57.853 28.9814 -58.528 -134.257 47.0233 -18.8101 GPRESSAVG: 208440 -93.8055 -92.5221 -143.111 -43.0498 33.9035 -59.6197 -131.665 55.6075 -22.2947 TIMING: 208440 CPU: 659.043, 0.00314568/step Wall: 659.043, 0.00314568/step, 0.254765 hours remaining, 238.566406 MB of memory in use. ENERGY: 208440 3918.7089 20368.0925 14776.4438 261.7326 -202865.8509 2976.5939 122.3254 0.0000 52282.6330 -108159.3208 300.4690 -160441.9539 -107790.4476 299.8520 -135.0460 -105.3890 765683.5386 -27.0827 -27.3989 PRESSURE: 208480 85.591 2.7227 -88.9204 37.0538 -93.5776 179.291 -76.8625 254.018 406.647 GPRESSURE: 208480 36.7664 -90.12 27.9107 198.609 -43.9747 206.795 -139.601 152.249 478.99 PRESSAVG: 208480 -54.259 -3.01081 23.3018 5.24539 70.3544 -90.8878 44.8914 6.82916 97.127 GPRESSAVG: 208480 -51.2805 10.4255 14.0452 -9.92514 64.3714 -90.8706 45.2512 -9.3849 98.0994 TIMING: 208480 CPU: 659.167, 0.00309222/step Wall: 659.167, 0.00309223/step, 0.250402 hours remaining, 238.566406 MB of memory in use. ENERGY: 208480 3938.8910 20397.8734 14786.3272 242.3687 -203127.1584 3218.6366 126.6254 0.0000 52223.9466 -108192.4896 300.1317 -160416.4362 -107822.8279 299.1455 132.8869 157.2605 765287.3604 37.7408 37.0634 PRESSURE: 208520 -346.227 -89.0855 -3.82978 -37.7547 -323.641 93.9655 -4.85859 88.306 -304.743 GPRESSURE: 208520 -363.821 -94.7661 26.9099 -64.9106 -264.965 46.0407 -65.5225 112.505 -255.159 PRESSAVG: 208520 72.879 -17.3904 -84.5672 30.3537 38.1935 30.8173 -82.1222 71.6154 73.3507 GPRESSAVG: 208520 71.5992 -21.4113 -85.0893 33.3775 37.5131 40.5214 -74.0184 78.595 75.5786 TIMING: 208520 CPU: 659.291, 0.0031078/step Wall: 659.291, 0.0031078/step, 0.251628 hours remaining, 238.566406 MB of memory in use. ENERGY: 208520 3998.9221 20413.2287 14762.2259 245.3342 -203269.6209 3233.1500 119.5785 0.0000 52306.5660 -108190.6155 300.6066 -160497.1815 -107830.0080 299.9551 -324.8704 -294.6480 765047.2449 61.4744 61.5636 PRESSURE: 208560 -264.053 155.024 -79.762 189.497 -183.585 61.3497 -54.2276 -47.7145 -599.998 GPRESSURE: 208560 -187.216 54.3446 -14.3077 264.315 -214.58 139.991 45.2144 16.2601 -590.818 PRESSAVG: 208560 61.5283 -42.274 -70.976 2.45645 -9.44798 101.932 -60.3469 38.3262 -27.9103 GPRESSAVG: 208560 62.1171 -46.9593 -71.5842 9.28258 -4.72589 97.7851 -63.7694 38.89 -32.6693 TIMING: 208560 CPU: 659.416, 0.00312785/step Wall: 659.416, 0.00312785/step, 0.253217 hours remaining, 238.566406 MB of memory in use. ENERGY: 208560 3932.9739 20569.5893 14790.7325 257.6284 -202716.1074 2758.2393 120.0773 0.0000 52143.4359 -108143.4307 299.6690 -160286.8666 -107778.2842 300.1928 -349.2120 -330.8713 766656.1512 8.0567 8.2406 PRESSURE: 208600 -193.286 -22.8746 -165.758 -45.6752 -16.0371 214.376 -129.712 52.2062 -167.371 GPRESSURE: 208600 -213.243 129.027 -150.812 17.7363 77.7458 198.98 -61.9072 77.2006 -142.931 PRESSAVG: 208600 64.4131 -26.9541 -51.699 -20.2015 -41.3498 79.8354 -17.7615 -56.5821 -21.9933 GPRESSAVG: 208600 61.1774 -29.3372 -43.1687 -12.4035 -39.6791 71.3616 -16.1331 -52.043 -21.5495 TIMING: 208600 CPU: 659.541, 0.00311258/step Wall: 659.541, 0.00311258/step, 0.251946 hours remaining, 238.566406 MB of memory in use. ENERGY: 208600 3969.8586 20528.6297 14780.0245 233.0932 -202864.7898 3104.6337 118.4898 0.0000 51938.7820 -108191.2783 298.4929 -160130.0603 -107825.3309 299.3632 -125.5645 -92.8092 766483.7813 0.3567 -0.0170 PRESSURE: 208640 -172.01 -163.2 7.55797 -171.667 -237.689 77.4522 39.8749 -77.0523 -404.185 GPRESSURE: 208640 -110.403 -95.9921 -54.8815 -198.101 -247.576 123.576 -173.268 -159.41 -373.93 PRESSAVG: 208640 -9.00521 88.5064 16.6213 72.879 -46.169 92.05 48.3628 -73.7892 -22.594 GPRESSAVG: 208640 -3.94214 98.4266 15.255 67.3329 -53.8847 97.4119 37.4779 -72.1816 -19.3079 TIMING: 208640 CPU: 659.664, 0.00308915/step Wall: 659.664, 0.00308916/step, 0.250016 hours remaining, 238.566406 MB of memory in use. ENERGY: 208640 4034.7800 20617.2215 14723.8558 257.8475 -202477.4230 2760.6740 119.9358 0.0000 51900.5211 -108062.5873 298.2730 -159963.1084 -107700.0742 299.0975 -271.2947 -243.9701 766087.4832 -25.9227 -25.7116 PRESSURE: 208680 164.707 104.546 -46.7192 93.1034 -7.7355 19.0764 -6.43873 -85.9924 35.9459 GPRESSURE: 208680 91.3303 -50.0713 28.1445 41.2898 47.1359 40.7845 -74.308 8.27107 146.63 PRESSAVG: 208680 -47.5193 68.7456 -44.3686 58.8093 14.2256 18.0522 -2.56421 -114.942 -54.4975 GPRESSAVG: 208680 -50.9236 62.6776 -44.1268 48.3231 18.0574 22.2698 7.0521 -113.413 -55.6407 TIMING: 208680 CPU: 659.789, 0.00310289/step Wall: 659.789, 0.00310288/step, 0.251092 hours remaining, 238.566406 MB of memory in use. ENERGY: 208680 3991.9216 20532.6164 14741.8603 251.0265 -202869.2627 3100.5941 115.4985 0.0000 52010.3912 -108125.3542 298.9044 -160135.7454 -107767.4209 299.9397 64.3058 95.0322 765438.0244 -29.2638 -29.5023 PRESSURE: 208720 247.563 33.3678 53.7355 36.5171 173.494 -136.556 45.5206 -166.081 244.803 GPRESSURE: 208720 303.066 34.5882 34.6549 167.995 201.938 -150.796 206.318 27.3907 236.888 PRESSAVG: 208720 13.8071 76.8772 -5.1312 69.3367 37.529 -23.1241 17.5992 -90.2965 13.2778 GPRESSAVG: 208720 9.70075 73.8149 -12.1037 77.0229 36.8284 -23.6023 16.4204 -96.6779 17.7176 TIMING: 208720 CPU: 659.912, 0.00309713/step Wall: 659.912, 0.00309713/step, 0.250593 hours remaining, 238.691406 MB of memory in use. ENERGY: 208720 3909.5675 20463.2486 14684.5889 249.9268 -203111.2413 3220.5206 112.3019 0.0000 52350.5173 -108120.5697 300.8591 -160471.0870 -107758.7657 299.6080 221.9530 247.2975 764301.1095 21.5380 21.4156 PRESSURE: 208760 37.0919 -8.8968 9.49474 -11.3766 -15.2224 103.273 7.88558 148.91 -5.67119 GPRESSURE: 208760 80.6592 15.7964 48.081 10.3697 -28.6831 87.7635 -16.7807 49.2438 45.1199 PRESSAVG: 208760 -1.91825 74.38 12.4349 81.1622 17.9486 -42.8814 2.08153 -34.9959 26.5367 GPRESSAVG: 208760 0.486937 86.2489 20.7688 80.4353 26.3971 -43.3453 -3.04805 -36.4732 16.0894 TIMING: 208760 CPU: 660.037, 0.00311532/step Wall: 660.037, 0.00311532/step, 0.252029 hours remaining, 238.691406 MB of memory in use. ENERGY: 208760 3987.2249 20527.9294 14688.2345 248.8185 -202679.4260 3073.8319 116.5211 0.0000 51828.3773 -108208.4885 297.8584 -160036.8658 -107841.7317 299.3119 5.3994 32.3653 766273.9619 14.1890 14.3245 PRESSURE: 208800 -603.824 -7.21369 -109.052 0.626822 -29.9214 -476.353 -132.096 -388.184 -204.875 GPRESSURE: 208800 -543.098 -46.5939 -58.0727 -52.4094 -49.8458 -415.417 -147.363 -273.15 -157.629 PRESSAVG: 208800 -141.587 105.543 -60.4391 112.349 36.7796 -91.1553 -67.0064 -16.4997 -1.1081 GPRESSAVG: 208800 -139.616 93.6754 -69.9527 116.313 29.5145 -90.8812 -64.0417 -16.2984 3.65879 TIMING: 208800 CPU: 660.162, 0.00312471/step Wall: 660.162, 0.00312471/step, 0.252754 hours remaining, 238.835938 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: 208800 3978.0790 20472.3794 14700.9888 265.7871 -202702.8131 2951.2200 120.1061 0.0000 52078.8728 -108135.3798 299.2980 -160214.2526 -107776.4603 299.3890 -279.5403 -250.1911 766318.0639 -35.3050 -35.4809 PRESSURE: 208840 68.7607 -67.5222 10.2897 -43.9413 304.001 162.287 -21.2664 237.861 -91.8348 GPRESSURE: 208840 91.9362 -118.18 50.4144 -42.1307 268.87 45.7681 -35.1139 184.149 -8.20103 PRESSAVG: 208840 -76.7731 -34.3199 42.5369 -28.9501 187.749 -155.091 8.60215 -74.5515 -43.8999 GPRESSAVG: 208840 -78.9558 -35.5622 36.7916 -33.2774 188.657 -154.534 12.0126 -79.7444 -42.5479 TIMING: 208840 CPU: 660.287, 0.00311914/step Wall: 660.287, 0.00311914/step, 0.252269 hours remaining, 238.835938 MB of memory in use. ENERGY: 208840 4042.0245 20578.3292 14692.5819 235.1805 -203172.1259 3190.3455 121.0590 0.0000 52176.9762 -108135.6291 299.8618 -160312.6053 -107771.6815 299.4882 93.6423 117.5350 766059.5788 22.3587 22.3843 PRESSURE: 208880 -49.9411 -19.3586 146.58 12.1861 -184.473 -44.981 161.637 43.8388 38.7996 GPRESSURE: 208880 -100.443 -55.7854 123.226 57.6387 -45.2221 -5.45474 154.303 47.9843 27.4087 PRESSAVG: 208880 -25.385 -122.893 66.0741 -98.8539 46.1093 -112.566 63.953 -25.3327 -21.7843 GPRESSAVG: 208880 -25.164 -115.285 77.2443 -93.7669 48.8609 -115.933 62.4412 -15.039 -22.2693 TIMING: 208880 CPU: 660.412, 0.00312113/step Wall: 660.412, 0.00312113/step, 0.252395 hours remaining, 238.835938 MB of memory in use. ENERGY: 208880 3987.1350 20565.6298 14728.7990 251.6775 -202966.2344 2946.5431 121.1529 0.0000 52251.4016 -108113.8954 300.2895 -160365.2970 -107752.9991 299.8271 -65.2047 -39.4188 766277.5553 -0.3534 0.4758 PRESSURE: 208920 -154.762 -275.984 32.0741 -249.569 -197.55 -213.42 29.8687 -206.511 170.95 GPRESSURE: 208920 -67.1732 -256.44 9.9601 -177.925 -192.497 -255.965 92.6923 -225.5 159.879 PRESSAVG: 208920 -76.3686 -48.6981 94.6866 -15.5962 95.767 -59.2887 108.45 -11.2822 -14.4856 GPRESSAVG: 208920 -79.6888 -51.6178 86.6915 -19.8181 92.3638 -60.2778 113.419 -22.7659 -9.10955 TIMING: 208920 CPU: 660.536, 0.00310703/step Wall: 660.536, 0.00310703/step, 0.251221 hours remaining, 238.851562 MB of memory in use. ENERGY: 208920 3965.4141 20596.6264 14687.7750 228.5855 -203069.4161 3207.5163 113.1821 0.0000 52126.1267 -108144.1898 299.5696 -160270.3165 -107771.2642 300.1475 -60.4541 -33.2636 767163.4411 1.6376 1.1885 PRESSURE: 208960 168.833 -12.1468 -159.228 25.0545 2.10954 202.403 -179.944 186.455 -185.244 GPRESSURE: 208960 222.772 -149.815 -201.518 -50.1823 83.0745 196.351 -125.093 163.186 -253.681 PRESSAVG: 208960 6.38444 -22.3386 -8.56617 3.68006 30.4878 27.4503 -28.9138 18.1985 53.1205 GPRESSAVG: 208960 10.491 -18.8107 1.27652 3.36487 28.9042 30.9863 -40.1701 18.8926 49.9162 TIMING: 208960 CPU: 660.66, 0.00309251/step Wall: 660.66, 0.00309251/step, 0.250012 hours remaining, 238.851562 MB of memory in use. ENERGY: 208960 4001.1172 20492.9391 14783.7641 241.2903 -203159.3534 3144.8642 113.1596 0.0000 52207.9479 -108174.2710 300.0398 -160382.2189 -107806.7848 299.4972 -4.7669 17.3886 765851.7605 29.9976 29.7705 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: 209000 132.936 -34.2366 156.252 16.8816 -153.163 20.4656 114.131 7.65567 262.524 GPRESSURE: 209000 151.075 -29.6818 124.155 155.332 -125.938 54.6441 124.957 49.9304 284.237 PRESSAVG: 209000 94.8131 -54.3389 -19.3217 -10.7904 -26.5504 37.4932 -45.4688 25.0129 39.0196 GPRESSAVG: 209000 97.7676 -54.5948 -24.357 -14.2073 -24.51 35.2865 -39.2049 34.5466 33.5219 TIMING: 209000 CPU: 660.91, 0.00625786/step Wall: 660.91, 0.00625786/step, 0.505844 hours remaining, 238.976562 MB of memory in use. ENERGY: 209000 4033.1063 20522.5247 14717.8841 249.4057 -202665.3849 2960.1290 102.2519 0.0000 52022.1192 -108057.9640 298.9718 -160080.0832 -107696.2561 299.1084 80.7656 103.1244 766301.6191 35.7608 35.5932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 209000 PRESSURE: 209040 -305.655 139.154 -93.1316 169.299 -79.9575 -305.372 -99.3542 -262.5 -1.5576 GPRESSURE: 209040 -236.071 98.1782 -200.37 84.5732 -24.6666 -350.36 -68.3545 -158.552 -31.6979 PRESSAVG: 209040 -11.7224 -0.0844755 18.9838 46.7447 -47.1002 -17.0416 -9.29423 -3.37062 -33.2251 GPRESSAVG: 209040 -14.0995 -1.52063 31.5888 46.2687 -47.7211 -19.7133 -14.9421 -2.25653 -29.1922 TIMING: 209040 CPU: 661.047, 0.00341777/step Wall: 661.047, 0.00341777/step, 0.276232 hours remaining, 238.976562 MB of memory in use. ENERGY: 209040 4027.0468 20395.6336 14702.7704 236.4377 -202453.0916 2762.6578 104.6441 0.0000 52119.1743 -108104.7269 299.5296 -160223.9012 -107738.8777 298.9044 -129.0566 -97.4784 765361.9673 -30.6826 -30.3376 PRESSURE: 209080 -9.99501 -245.367 73.6883 -253.026 -249.666 -299.269 17.9454 -222.68 -113.759 GPRESSURE: 209080 61.2836 -172.756 16.7166 -204.849 -219.283 -275.946 -88.2724 -187.633 -135.815 PRESSAVG: 209080 33.6129 -11.8888 161.209 -2.99743 17.946 -135.887 132.814 -74.9229 -1.61359 GPRESSAVG: 209080 32.0566 -20.8815 143.366 1.21274 19.1282 -127.828 134.277 -87.2345 -1.94314 TIMING: 209080 CPU: 661.171, 0.00310072/step Wall: 661.171, 0.00310072/step, 0.250573 hours remaining, 238.976562 MB of memory in use. ENERGY: 209080 4028.0034 20562.1434 14704.1381 260.8649 -202295.0324 2644.9431 118.8633 0.0000 51886.5894 -108089.4867 298.1929 -159976.0761 -107739.6963 299.0948 -124.4734 -97.9382 765007.5781 16.6484 16.4139 PRESSURE: 209120 18.6151 222.768 210.218 175.174 163.961 75.708 107.312 183.786 -440.406 GPRESSURE: 209120 11.9593 157.345 239.222 195.61 223.279 -15.6497 -3.63476 175.035 -405.75 PRESSAVG: 209120 -70.841 174.458 6.87391 140.76 4.08694 -130.984 -77.3943 -35.3498 -90.6592 GPRESSAVG: 209120 -72.1647 182.733 12.5703 135.027 3.23442 -137.646 -77.0775 -32.5592 -89.2648 TIMING: 209120 CPU: 661.295, 0.0030971/step Wall: 661.295, 0.0030971/step, 0.250245 hours remaining, 238.976562 MB of memory in use. ENERGY: 209120 3966.7904 20638.9547 14728.4238 251.9247 -202153.3345 2574.1344 127.2496 0.0000 51812.3435 -108053.5133 297.7663 -159865.8568 -107693.3195 298.6243 -85.9432 -56.8372 765585.0042 -52.4711 -52.7317 PRESSURE: 209160 -487.638 53.7387 180.667 25.7242 -314.028 -328.369 120.1 -288.187 -309.793 GPRESSURE: 209160 -424.477 -3.20878 271.234 61.2862 -254.698 -217.733 167.812 -138.706 -350.044 PRESSAVG: 209160 -0.335824 10.574 126.839 -27.6333 -29.8064 -53.4271 47.1199 7.21273 -4.48252 GPRESSAVG: 209160 -3.89116 5.6898 133.047 -26.2746 -21.9507 -47.2711 57.736 7.9093 -8.21486 TIMING: 209160 CPU: 661.419, 0.00310521/step Wall: 661.419, 0.00310521/step, 0.250867 hours remaining, 238.976562 MB of memory in use. ENERGY: 209160 4073.6011 20491.7483 14746.4716 247.0310 -202613.8048 2893.1709 118.9515 0.0000 51953.0304 -108089.8000 298.5748 -160042.8304 -107731.3444 298.7843 -370.4861 -343.0730 766001.3255 -11.5416 -11.3522 PRESSURE: 209200 27.4127 109.746 78.643 121.491 5.52132 -110.443 44.5112 -92.1708 -52.5576 GPRESSURE: 209200 47.6885 113.201 107.089 159.567 -15.03 -68.0394 10.1605 -175.54 29.5486 PRESSAVG: 209200 16.236 67.664 143.425 65.2495 -28.2243 -169.019 104.926 -135.344 -12.9434 GPRESSAVG: 209200 21.8167 74.7434 152.176 65.2799 -34.598 -169.733 89.7842 -128.233 -12.9089 TIMING: 209200 CPU: 661.543, 0.00311328/step Wall: 661.543, 0.00311329/step, 0.251484 hours remaining, 238.976562 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: 209200 3880.6534 20589.1816 14780.8721 258.6394 -202735.8956 2992.4368 119.8076 0.0000 52191.8766 -107922.4281 299.9474 -160114.3047 -107566.1563 299.5090 -6.5412 20.7357 764928.5015 -8.3106 -8.5634 PRESSURE: 209240 -116.811 98.6297 -281.089 123.757 -62.3474 111.867 -285.366 71.0749 -44.6756 GPRESSURE: 209240 -27.2948 125.133 -283.07 157.654 -24.1023 162.971 -319.978 10.1131 -94.2872 PRESSAVG: 209240 79.3313 45.0433 27.3144 75.2955 19.2043 19.7696 -3.36315 21.9467 26.9084 GPRESSAVG: 209240 84.058 48.3972 15.109 71.8323 16.4097 20.8483 1.4153 18.4264 25.5689 TIMING: 209240 CPU: 661.667, 0.00310077/step Wall: 661.667, 0.00310077/step, 0.250439 hours remaining, 238.976562 MB of memory in use. ENERGY: 209240 3992.0354 20351.8531 14732.9063 262.6784 -202650.1442 2994.9354 113.3922 0.0000 52197.2298 -108005.1135 299.9782 -160202.3433 -107638.4561 299.7232 -74.6115 -48.5614 765297.5271 41.8147 42.0122 PRESSURE: 209280 -106.469 217.934 20.9863 185.546 -28.8506 -24.7827 100.049 -157.822 -109.394 GPRESSURE: 209280 -104.346 160.374 38.6532 167.656 73.2326 47.6843 131.723 -154.023 -131.75 PRESSAVG: 209280 49.6312 -5.80471 38.4945 -14.2309 -119.244 42.7278 81.1884 -48.3721 1.47444 GPRESSAVG: 209280 44.0261 -10.7256 42.5842 -8.56815 -114.5 40.7532 80.7327 -49.2678 3.25121 TIMING: 209280 CPU: 661.791, 0.00309242/step Wall: 661.791, 0.00309242/step, 0.24973 hours remaining, 238.976562 MB of memory in use. ENERGY: 209280 4028.1315 20480.0740 14725.4419 266.0722 -202815.0705 3100.2299 110.7847 0.0000 52213.0316 -107891.3047 300.0690 -160104.3364 -107529.1454 300.2042 -81.5713 -54.2877 764508.3462 -22.7127 -22.4076 PRESSURE: 209320 -313.294 1.27992 -98.5334 -2.01208 -131.152 477.194 -3.00468 360.63 -313.997 GPRESSURE: 209320 -236.454 -15.6651 -84.5027 -66.4447 -90.9028 422.4 62.5183 295.534 -341.171 PRESSAVG: 209320 7.02077 -65.3196 -118.188 -83.5058 -22.7209 177.718 -17.3076 43.201 1.11459 GPRESSAVG: 209320 13.732 -70.3519 -112.314 -72.9166 -26.5331 179.591 -13.71 46.0931 -0.163321 TIMING: 209320 CPU: 661.915, 0.00310439/step Wall: 661.915, 0.00310439/step, 0.250662 hours remaining, 238.976562 MB of memory in use. ENERGY: 209320 4046.8693 20501.1516 14776.3424 267.4459 -202779.3280 2861.4307 126.6344 0.0000 52309.3075 -107890.1460 300.6223 -160199.4536 -107538.6668 301.0213 -252.8141 -222.8425 765072.6008 -4.8618 -4.3215 PRESSURE: 209360 -158.844 0.523318 132.562 3.65307 -26.0858 -26.4824 157.676 -73.9433 -31.2315 GPRESSURE: 209360 -95.1818 43.7319 90.2928 -33.7346 35.5573 75.6593 90.7127 -196.421 -69.5176 PRESSAVG: 209360 -113.208 -61.3809 16.77 -62.9456 82.5054 178.268 72.1109 91.2706 -37.0059 GPRESSAVG: 209360 -116.396 -57.1466 3.34236 -69.5065 84.5456 175.23 74.9303 82.9803 -34.7737 TIMING: 209360 CPU: 662.039, 0.00309812/step Wall: 662.039, 0.00309811/step, 0.250121 hours remaining, 238.976562 MB of memory in use. ENERGY: 209360 4030.4090 20489.7221 14722.6165 247.2462 -202934.4121 3172.1739 127.4650 0.0000 52177.4249 -107967.3544 299.8644 -160144.7793 -107602.0617 299.8705 -72.0539 -43.0474 764890.9439 -22.5694 -22.2080 PRESSURE: 209400 -539.451 -161.987 -52.7317 -199.83 64.6848 114.345 -45.0348 150.121 -158.876 GPRESSURE: 209400 -523.666 -165.388 -0.336348 -171.85 109.496 83.9119 87.3831 47.4689 -138.441 PRESSAVG: 209400 -147.088 -2.76964 93.6196 -9.51309 85.2244 78.7158 105.369 69.5408 -16.6584 GPRESSAVG: 209400 -149.159 -2.83317 106.761 -12.411 84.1314 76.6184 100.908 74.6556 -14.6958 TIMING: 209400 CPU: 662.163, 0.00310833/step Wall: 662.163, 0.00310834/step, 0.250912 hours remaining, 238.976562 MB of memory in use. ENERGY: 209400 3984.5110 20477.8190 14712.9457 275.0422 -202386.3156 2788.3731 117.9039 0.0000 52171.0470 -107858.6737 299.8277 -160029.7208 -107488.2835 300.2252 -211.2144 -184.2037 766203.7742 -26.1739 -26.5743 PRESSURE: 209440 -16.5312 110.136 23.5874 44.2597 242.945 -267.108 4.90122 -140.566 -217.598 GPRESSURE: 209440 58.5092 96.9769 -42.6853 -62.9426 314.657 -228.252 -121.11 -147.177 -274.877 PRESSAVG: 209440 -149.456 78.2341 39.5083 20.1077 81.5732 -16.3795 37.3817 63.4896 26.8851 GPRESSAVG: 209440 -146 78.4278 30.0205 22.4768 79.9346 -11.4437 41.4442 62.4165 24.4658 TIMING: 209440 CPU: 662.287, 0.00307745/step Wall: 662.287, 0.00307745/step, 0.248385 hours remaining, 238.976562 MB of memory in use. ENERGY: 209440 4017.5340 20591.8987 14815.7794 244.9025 -203057.5988 3051.2710 117.5480 0.0000 52279.1260 -107939.5393 300.4489 -160218.6653 -107574.9795 300.1894 2.9388 32.7630 765033.7251 -13.6660 -13.8664 PRESSURE: 209480 -206.725 92.495 -47.8898 34.9622 471.991 -229.33 -15.9169 -173.429 -102.027 GPRESSURE: 209480 -159.162 133.799 -89.7697 -84.4297 419.541 -287.975 143.976 -120.658 -11.9423 PRESSAVG: 209480 7.70028 66.4793 39.2113 0.0532679 71.6093 -108.398 47.3657 -11.6935 -90.7815 GPRESSAVG: 209480 0.769932 63.5043 40.6538 -5.53041 75.5324 -109.752 50.7101 -8.71108 -87.2554 TIMING: 209480 CPU: 662.41, 0.00309058/step Wall: 662.41, 0.00309058/step, 0.24941 hours remaining, 238.976562 MB of memory in use. ENERGY: 209480 3994.2448 20534.0326 14824.5188 267.0825 -203027.8783 3274.3431 127.3660 0.0000 52108.3218 -107897.9687 299.4672 -160006.2905 -107538.8891 300.4109 54.4132 82.8125 765351.3972 -3.8239 -3.6510 PRESSURE: 209520 61.1703 120.696 69.8984 91.5943 195.311 -248.097 127.801 -244.676 -162.521 GPRESSURE: 209520 4.3964 78.4013 80.2991 125.725 293.798 -228.579 -17.9964 -251.316 -129.901 PRESSAVG: 209520 -81.8893 -61.1372 -93.9006 -102.644 120.528 -151.168 -43.4327 -141.837 41.3756 GPRESSAVG: 209520 -74.1391 -60.2803 -90.0359 -96.2742 116.17 -152.619 -48.3193 -148.223 36.776 TIMING: 209520 CPU: 662.535, 0.00312482/step Wall: 662.535, 0.00312482/step, 0.252138 hours remaining, 238.976562 MB of memory in use. ENERGY: 209520 4064.7510 20569.9412 14771.1572 245.0809 -203482.7809 3417.2175 121.3418 0.0000 52354.7171 -107938.5741 300.8833 -160293.2913 -107585.8736 300.3961 31.3201 56.0978 765992.0718 26.6715 26.2691 PRESSURE: 209560 -232.121 57.2586 16.9225 35.26 -26.7003 -20.2396 56.8518 -11.3961 -244.249 GPRESSURE: 209560 -148.37 58.784 50.483 -37.1642 12.384 -47.1965 3.68708 -15.687 -281.204 PRESSAVG: 209560 26.2623 45.3136 -51.897 21.0453 -32.2962 -73.2711 2.47043 -53.299 -14.359 GPRESSAVG: 209560 17.6456 44.7344 -59.9202 17.9077 -21.4838 -66.4655 2.51341 -54.0056 -15.6123 TIMING: 209560 CPU: 662.658, 0.00306487/step Wall: 662.658, 0.00306487/step, 0.247267 hours remaining, 238.976562 MB of memory in use. ENERGY: 209560 3978.3070 20550.4706 14779.7053 253.7362 -202715.1115 3047.3932 110.9555 0.0000 51932.4557 -108062.0880 298.4565 -159994.5437 -107691.8560 300.4188 -167.6899 -139.0632 767621.1594 -6.7976 -6.4835 PRESSURE: 209600 -260.072 -20.0427 113.699 -34.8874 1.84139 -240.752 188.698 -188.676 -79.0769 GPRESSURE: 209600 -212.273 -26.5308 107.978 78.579 29.8129 -255.091 95.004 -166.097 -84.5 PRESSAVG: 209600 76.552 -6.03826 -75.9685 -27.2643 51.9908 -70.3935 -15.3649 -39.8878 -1.52919 GPRESSAVG: 209600 87.6701 -6.33721 -69.0103 -18.188 36.3003 -80.6374 -6.7148 -36.3392 2.43385 TIMING: 209600 CPU: 662.781, 0.0030779/step Wall: 662.781, 0.00307791/step, 0.248285 hours remaining, 238.976562 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: 209600 3976.8397 20555.0636 14769.7937 252.8961 -202584.8199 2916.9744 125.3953 0.0000 51921.0130 -108066.8441 298.3908 -159987.8571 -107703.9240 299.1954 -112.4358 -88.9868 768078.6927 42.3379 42.1348 PRESSURE: 209640 24.7113 115.773 -121.932 86.1915 -18.5507 -19.3719 -18.8813 65.6484 216.915 GPRESSURE: 209640 -17.7357 154 -182.586 60.3458 156.545 -41.8097 58.0084 5.04246 162.097 PRESSAVG: 209640 -34.493 46.2839 20.4576 22.6454 21.3203 -177.402 106.612 -97.5172 19.3437 GPRESSAVG: 209640 -41.5457 44.3808 12.8532 17.9654 34.3651 -175.761 96.0969 -96.1165 14.8441 TIMING: 209640 CPU: 662.904, 0.00307281/step Wall: 662.904, 0.0030728/step, 0.247839 hours remaining, 238.976562 MB of memory in use. ENERGY: 209640 3962.3922 20426.6506 14752.9271 250.5274 -203323.9040 3442.8462 109.7403 0.0000 52288.6540 -108090.1662 300.5036 -160378.8202 -107733.6797 299.5579 74.3584 100.3021 766096.6417 2.0570 2.5545 PRESSURE: 209680 -357.44 107.491 -40.2227 73.5596 17.1314 74.2129 141.209 159.349 -147.663 GPRESSURE: 209680 -253.069 101.449 11.5422 32.1902 -81.6567 75.3067 -29.8966 88.3119 -92.3503 PRESSAVG: 209680 -21.2617 62.4195 -133.374 26.5368 35.1706 -48.2436 8.62881 23.3498 8.90281 GPRESSAVG: 209680 -19.5891 63.1632 -126.915 19.7707 35.4851 -45.9764 10.5457 22.5347 6.73224 TIMING: 209680 CPU: 663.027, 0.0030775/step Wall: 663.027, 0.0030775/step, 0.248183 hours remaining, 238.976562 MB of memory in use. ENERGY: 209680 4018.3244 20495.1513 14759.8872 223.5295 -202849.0084 3001.8205 113.4240 0.0000 52217.4294 -108019.4420 300.0943 -160236.8715 -107648.5759 299.9500 -162.6571 -142.3585 767347.0142 7.6039 7.5427 PRESSURE: 209720 -145.204 22.9838 -161.477 11.9637 -224.458 9.38567 5.64272 61.6259 262.375 GPRESSURE: 209720 -123.167 79.8432 -223.244 81.382 -104.251 -17.5636 -0.0349699 -25.8216 210.886 PRESSAVG: 209720 37.3907 106.634 -179.271 91.7418 10.0825 -65.5504 6.53363 11.9395 -0.892335 GPRESSAVG: 209720 33.8316 119.375 -181.629 94.8723 10.5862 -57.7125 16.9956 5.99329 2.5668 TIMING: 209720 CPU: 663.15, 0.00307465/step Wall: 663.15, 0.00307465/step, 0.247919 hours remaining, 238.976562 MB of memory in use. ENERGY: 209720 3963.7273 20538.0833 14779.5203 245.6615 -203081.0763 3124.6253 115.9679 0.0000 52194.8572 -108118.6335 299.9646 -160313.4907 -107759.0882 299.7975 -35.7627 -5.5106 766321.0156 15.5269 15.6615 PRESSURE: 209760 144.451 51.3174 82.3464 17.7163 235.31 48.3753 147.655 36.8372 -209.824 GPRESSURE: 209760 217.628 121.329 66.1147 75.1288 157.221 177.295 151.101 -77.3734 -115.118 PRESSAVG: 209760 134.94 151.348 -113.422 118.951 9.67054 -52.3837 5.62597 -27.7004 20.1 GPRESSAVG: 209760 143.117 147.246 -117.717 115.413 0.516498 -59.3237 -6.31516 -19.5891 21.1841 TIMING: 209760 CPU: 663.273, 0.00308893/step Wall: 663.273, 0.00308893/step, 0.249036 hours remaining, 238.976562 MB of memory in use. ENERGY: 209760 4040.9270 20579.2615 14802.7329 231.4431 -202836.4180 2957.2775 117.7560 0.0000 52022.7256 -108084.2943 298.9753 -160107.0199 -107725.9054 299.8969 56.6457 86.5768 766055.9160 54.9034 54.9391 PRESSURE: 209800 -157.485 -34.4622 55.6905 -74.0592 110.463 143.52 66.5731 9.02167 70.3357 GPRESSURE: 209800 -171.37 -21.9361 50.0137 -47.8591 225.877 171.08 16.4153 -58.8661 42.4825 PRESSAVG: 209800 -82.4321 -14.1393 -31.1844 -42.1359 -1.7899 157.228 -4.60521 76.7823 61.747 GPRESSAVG: 209800 -87.0763 -19.6267 -28.8908 -37.6714 6.26452 153.744 -2.04654 73.0308 57.2591 TIMING: 209800 CPU: 663.397, 0.00309464/step Wall: 663.397, 0.00309465/step, 0.249463 hours remaining, 238.976562 MB of memory in use. ENERGY: 209800 3965.8750 20569.5251 14791.3276 233.2513 -202921.4056 2972.7625 118.2009 0.0000 52194.5857 -108075.8775 299.9630 -160270.4632 -107716.2775 299.5363 7.7711 32.3300 766352.7269 -7.4917 -7.8509 PRESSURE: 209840 -256.987 255.505 -106.176 197.875 -10.6951 18.7524 -105.241 -93.8293 -561.75 GPRESSURE: 209840 -217.758 259.032 -3.85131 103.469 -71.0411 -22.0591 -85.0102 -81.4432 -455.285 PRESSAVG: 209840 -23.3698 213.866 -8.37074 156.329 -5.4846 39.6574 1.55631 -94.1075 -64.4636 GPRESSAVG: 209840 -17.769 203.155 -5.58749 153.913 -15.1457 43.7812 -0.722029 -83.5942 -58.0209 TIMING: 209840 CPU: 663.521, 0.00308352/step Wall: 663.521, 0.00308351/step, 0.248531 hours remaining, 238.976562 MB of memory in use. ENERGY: 209840 4037.2201 20457.9988 14752.9006 249.3503 -203265.1978 3188.5996 121.3672 0.0000 52270.7630 -108186.9981 300.4008 -160457.7611 -107823.4228 298.9018 -276.4774 -248.0280 766804.1749 -31.1060 -30.3119 PRESSURE: 209880 -597.753 217.412 186.743 202.95 -362.66 140.429 128.876 61.0627 -112.617 GPRESSURE: 209880 -605.722 246.374 135.224 368.499 -277.609 107.571 198.704 15.9054 -126.668 PRESSAVG: 209880 29.9708 64.3347 28.843 32.6105 61.6331 19.1174 -3.91417 -79.6797 49.2149 GPRESSAVG: 209880 24.4828 76.2461 33.0636 32.5727 66.2681 14.6595 2.1665 -87.9607 49.3183 TIMING: 209880 CPU: 663.644, 0.00309545/step Wall: 663.644, 0.00309545/step, 0.249459 hours remaining, 238.976562 MB of memory in use. ENERGY: 209880 4039.9372 20466.7086 14824.5079 244.7071 -202668.0632 2846.7778 117.1129 0.0000 51953.0194 -108175.2922 298.5747 -160128.3116 -107809.1617 299.6832 -357.6764 -336.6663 767829.1748 46.9396 46.6897 PRESSURE: 209920 -437.493 -22.2037 120.395 -6.81663 -93.0274 -95.38 62.6512 -139.069 -154.208 GPRESSURE: 209920 -422.456 -152.055 19.3748 -39.2311 -58.4922 34.054 89.8121 -148.48 -117.362 PRESSAVG: 209920 -78.4257 35.6635 82.2706 34.8376 7.39175 -3.85782 26.8402 -53.3691 23.2502 GPRESSAVG: 209920 -80.926 30.1639 75.7895 34.6934 12.6335 4.49986 11.3121 -50.1795 20.4555 TIMING: 209920 CPU: 663.768, 0.00309739/step Wall: 663.768, 0.00309739/step, 0.249581 hours remaining, 238.976562 MB of memory in use. ENERGY: 209920 4104.5307 20399.2954 14784.5106 263.8907 -202842.2510 2735.3930 111.4457 0.0000 52234.8307 -108208.3541 300.1943 -160443.1848 -107849.3519 299.1599 -228.2427 -199.4369 766761.8558 -15.9279 -15.9457 PRESSURE: 209960 -425.014 54.0044 162.88 44.8994 -213.26 81.8475 163.59 41.1688 53.7558 GPRESSURE: 209960 -406.285 34.0192 165.955 -20.5584 -82.6507 34.5742 242.632 -96.1591 3.11268 PRESSAVG: 209960 -26.5931 -28.3435 141.163 -27.3825 26.2982 22.0733 98.7389 -10.2423 54.9807 GPRESSAVG: 209960 -24.1582 -32.0091 139.178 -27.0583 19.4069 14.2812 106.171 -16.9117 59.0242 TIMING: 209960 CPU: 663.892, 0.00309173/step Wall: 663.892, 0.00309173/step, 0.249091 hours remaining, 238.976562 MB of memory in use. ENERGY: 209960 3998.5469 20477.4399 14828.2411 257.3263 -202917.8080 3068.4858 122.8018 0.0000 51983.6341 -108181.3321 298.7507 -160164.9662 -107830.0997 299.3944 -194.8394 -161.9411 766824.5082 18.2286 18.0910 PRESSURE: 210000 185.574 -145.21 421.06 -169.206 -35.0015 -238.904 427.697 -297.859 -332.711 GPRESSURE: 210000 231.966 -32.0263 467.589 -199.691 -72.8802 -160.707 303.003 -195.802 -255.136 PRESSAVG: 210000 -77.3071 -63.4327 92.6873 -74.849 7.6366 -10.4045 106.433 -69.1009 24.1659 GPRESSAVG: 210000 -82.5155 -52.4002 90.3416 -76.0756 13.4932 -11.1542 110.639 -62.2149 23.2668 TIMING: 210000 CPU: 664.018, 0.00316278/step Wall: 664.018, 0.00316278/step, 0.25478 hours remaining, 238.976562 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: 210000 3961.0973 20563.9795 14776.1905 254.7814 -203141.5007 3204.2019 119.1463 0.0000 52072.1453 -108189.9586 299.2593 -160262.1038 -107824.9662 299.5290 -60.7127 -32.0165 767516.0284 -15.1682 -15.2518 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 -56.0001 -35.8037 -265.917 -42.9923 -325 75.8043 -253.811 22.0261 -136.292 GPRESSURE: 210040 -80.9533 -25.781 -185.576 -53.7586 -215.831 40.8319 -206.987 -208.075 -128.446 PRESSAVG: 210040 52.7455 3.77982 -65.7149 -13.2825 29.6469 -45.8849 -56.9404 -97.0522 -72.9277 GPRESSAVG: 210040 52.2145 -8.79162 -53.067 -17.5417 26.6033 -35.0078 -60.3191 -103.646 -69.7234 TIMING: 210040 CPU: 664.271, 0.00630439/step Wall: 664.271, 0.00630439/step, 0.507783 hours remaining, 238.976562 MB of memory in use. ENERGY: 210040 3976.6971 20503.7242 14819.0825 245.1423 -203200.5662 3207.9651 114.9172 0.0000 52166.9209 -108166.1170 299.8040 -160333.0378 -107796.8351 299.2063 -172.4307 -141.7432 767782.0926 3.1549 3.0314 PRESSURE: 210080 333.366 -126.033 24.5893 -141.874 -126.713 79.3002 -1.8364 56.3415 110.936 GPRESSURE: 210080 358.374 -172.676 22.2075 -85.2095 -125.663 123.135 29.5356 129.751 164.664 PRESSAVG: 210080 -21.7161 -42.4463 184.32 -54.0168 -3.99317 86.3003 173.275 41.0206 -2.01638 GPRESSAVG: 210080 -14.1457 -28.5138 177.269 -42.0251 -3.66456 79.0733 173.849 48.6173 -10.9407 TIMING: 210080 CPU: 664.394, 0.00307403/step Wall: 664.394, 0.00307403/step, 0.247562 hours remaining, 238.976562 MB of memory in use. ENERGY: 210080 3904.3268 20440.3282 14781.7397 259.0866 -203118.2828 3306.8072 113.2495 0.0000 52073.8625 -108238.8824 299.2692 -160312.7449 -107877.2626 299.3830 105.8631 132.4585 768293.3932 -9.2419 -9.5836 PRESSURE: 210120 -374.709 77.3908 -213.434 44.8262 21.1586 149.672 -149.765 119.485 55.8037 GPRESSURE: 210120 -238.791 42.0949 -184.191 -3.36241 58.7915 151.544 -15.9841 82.0431 -45.671 PRESSAVG: 210120 6.80398 -1.83434 -55.8512 -24.2865 41.2799 -11.659 -38.5336 -34.6005 -61.1568 GPRESSAVG: 210120 8.85367 -15.5854 -54.2456 -35.9351 37.4764 -11.7962 -30.2099 -50.2545 -59.5205 TIMING: 210120 CPU: 664.518, 0.00310539/step Wall: 664.518, 0.00310539/step, 0.250053 hours remaining, 238.976562 MB of memory in use. ENERGY: 210120 3958.7693 20502.3298 14780.9988 236.1383 -202837.7831 3051.3458 120.8151 0.0000 52011.8779 -108175.5081 298.9130 -160187.3860 -107814.3720 298.5400 -99.2489 -75.2235 767611.5154 -4.3576 -4.3968 PRESSURE: 210160 45.1899 3.19526 -83.5621 -2.89616 -112.068 -181.089 -28.0458 -155.544 -39.4135 GPRESSURE: 210160 57.9929 85.1519 -119.256 5.08133 -67.835 -158.986 -83.3487 -232.581 -11.7035 PRESSAVG: 210160 -28.7285 59.2967 -148.751 34.8607 47.0765 -85.2078 -73.9074 -87.3023 47.2197 GPRESSAVG: 210160 -32.3008 78.0719 -149.492 30.5213 51.1175 -89.3791 -80.2625 -77.8468 47.0214 TIMING: 210160 CPU: 664.642, 0.0031144/step Wall: 664.642, 0.0031144/step, 0.250743 hours remaining, 238.976562 MB of memory in use. ENERGY: 210160 3967.0839 20595.6081 14724.2526 268.9098 -203123.0635 3272.6871 111.9503 0.0000 52138.3115 -108044.2600 299.6396 -160182.5716 -107688.2544 299.6213 -35.4307 -7.1819 766321.8631 21.8559 21.9461 PRESSURE: 210200 -54.3847 176.007 -226.078 213.232 134.095 81.7466 -215.172 107.229 49.6483 GPRESSURE: 210200 -7.97304 80.0577 -225.513 150.925 111.439 -47.8227 -183.58 128.283 119.356 PRESSAVG: 210200 -37.9399 -4.87578 -128.14 15.7626 18.0744 -24.9782 -97.447 -2.81968 -49.1276 GPRESSAVG: 210200 -43.3341 -13.4938 -121.9 16.9719 18.0794 -24.768 -93.7553 2.99572 -43.7848 TIMING: 210200 CPU: 664.767, 0.00311661/step Wall: 664.767, 0.00311661/step, 0.250887 hours remaining, 238.976562 MB of memory in use. ENERGY: 210200 3986.6366 20627.0901 14743.0273 234.0926 -203016.0689 3123.6693 120.3177 0.0000 52225.4270 -107955.8082 300.1402 -160181.2353 -107590.8938 300.6280 43.1194 74.2740 766748.5978 -22.9977 -23.0132 PRESSURE: 210240 -93.0151 12.1991 304.965 36.6758 -26.0486 49.6419 282.93 122.343 173.705 GPRESSURE: 210240 -143.095 127.916 211.298 -19.3346 28.8655 6.71968 275.493 98.3377 225.028 PRESSAVG: 210240 -47.065 30.8368 -65.4482 68.4012 166.429 -10.6697 -63.4857 39.1635 -20.7359 GPRESSAVG: 210240 -41.8271 25.2597 -71.9916 74.729 162.638 -9.16289 -63.5341 33.6012 -23.4788 TIMING: 210240 CPU: 664.891, 0.00311106/step Wall: 664.891, 0.00311106/step, 0.250406 hours remaining, 238.976562 MB of memory in use. ENERGY: 210240 3937.1316 20633.0495 14743.8207 253.1949 -202950.0618 3054.6382 122.1385 0.0000 52253.9685 -107952.1200 300.3043 -160206.0885 -107595.5671 300.2597 18.2138 36.9330 766430.1836 32.8761 32.4440 PRESSURE: 210280 -1.21697 113.032 66.8061 103.519 131.489 46.5827 101.861 67.7137 -534.497 GPRESSURE: 210280 71.5479 78.5794 103.668 109.243 83.3414 -15.1893 149.457 59.9521 -476.865 PRESSAVG: 210280 -123.686 6.82982 98.0765 7.01702 58.9522 -9.53927 88.3465 36.9428 -29.3289 GPRESSAVG: 210280 -128.364 13.1754 95.8122 13.2315 57.0587 0.0663216 80.5262 38.4744 -21.6926 TIMING: 210280 CPU: 665.016, 0.00310067/step Wall: 665.016, 0.00310067/step, 0.249535 hours remaining, 238.976562 MB of memory in use. ENERGY: 210280 3989.7664 20541.5524 14785.3621 246.2797 -202342.7158 2675.4707 111.8385 0.0000 51993.0019 -107999.4441 298.8045 -159992.4460 -107639.1221 299.6915 -134.7416 -107.3252 766682.9299 -31.3543 -30.9995 PRESSURE: 210320 -81.8566 -80.5673 -84.1773 -87.1356 -211.736 -14.6838 -79.0616 -42.2036 94.0006 GPRESSURE: 210320 -19.9938 -119.604 -74.5635 -136.554 -163.704 -61.1395 -62.3062 -58.4971 43.9846 PRESSAVG: 210320 20.0705 58.0699 -59.5576 50.9118 19.3063 -29.0445 -31.0018 -29.8271 36.7972 GPRESSAVG: 210320 24.6455 49.8201 -61.2693 44.7688 31.4673 -42.7252 -33.2818 -25.2868 19.9961 TIMING: 210320 CPU: 665.14, 0.00310514/step Wall: 665.14, 0.00310514/step, 0.24986 hours remaining, 238.976562 MB of memory in use. ENERGY: 210320 4004.3957 20520.2632 14817.1668 250.7354 -203009.8164 2953.6057 117.8460 0.0000 52220.9606 -108124.8430 300.1146 -160345.8036 -107765.6331 299.3373 -66.5306 -46.5711 764716.8731 25.3913 25.3696 PRESSURE: 210360 -167.32 45.8659 -83.539 52.3819 -76.8016 -52.2713 -114.122 -75.4229 253.97 GPRESSURE: 210360 -185.404 46.5534 -50.5608 125.36 9.28411 -65.7358 -45.8036 -42.0881 249.922 PRESSAVG: 210360 10.6505 -21.9692 -84.0939 -24.8644 9.3912 -50.7153 -102.391 -84.0409 -8.42724 GPRESSAVG: 210360 5.45549 -22.6282 -74.2047 -18.1376 3.13652 -37.6779 -98.4426 -90.5477 2.14007 TIMING: 210360 CPU: 665.265, 0.00313281/step Wall: 665.265, 0.00313281/step, 0.252052 hours remaining, 238.976562 MB of memory in use. ENERGY: 210360 4002.8321 20408.7017 14723.8107 236.6161 -202607.4401 2803.8334 115.1706 0.0000 52238.6281 -108077.8474 300.2161 -160316.4755 -107711.1779 299.9611 3.2827 24.6007 765068.1285 3.8715 3.5774 PRESSURE: 210400 491.245 133.872 -93.2872 206.336 -37.3528 -75.7109 -104.238 -114.995 327.323 GPRESSURE: 210400 506.11 100.731 -29.7904 130.567 16.1382 -122.915 -132.461 -63.7645 343.496 PRESSAVG: 210400 32.0072 -11.5671 31.6546 22.55 44.433 -24.3923 7.4227 -37.2526 39.7429 GPRESSAVG: 210400 36.887 -8.80868 28.577 11.5162 42.2741 -29.3629 14.9865 -37.8142 37.8718 TIMING: 210400 CPU: 665.389, 0.00309676/step Wall: 665.389, 0.00309676/step, 0.249117 hours remaining, 238.976562 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: 210400 3959.4950 20552.8526 14780.0124 248.0593 -202733.8624 3217.8159 107.1378 0.0000 51811.2214 -108057.2678 297.7598 -159868.4892 -107698.7237 299.1678 260.4054 288.5814 765459.3395 38.7277 39.0110 PRESSURE: 210440 32.2082 -23.4047 -76.4616 38.4573 -12.8698 -144.291 -82.2687 -141.423 -334.893 GPRESSURE: 210440 89.2294 8.15303 -60.7229 30.4121 12.3831 -222.911 -52.0699 -248.186 -348.088 PRESSAVG: 210440 14.3441 -85.8869 -65.9866 -9.98237 -70.1003 -54.023 -66.4815 -80.5554 33.267 GPRESSAVG: 210440 12.7188 -83.3243 -69.7667 -3.38844 -65.8327 -62.8659 -71.1302 -79.7044 29.6475 TIMING: 210440 CPU: 665.513, 0.00309255/step Wall: 665.513, 0.00309255/step, 0.248744 hours remaining, 238.976562 MB of memory in use. ENERGY: 210440 3939.4679 20449.8747 14781.8091 239.1484 -202664.3987 2855.3253 112.5983 0.0000 52175.0039 -108111.1712 299.8505 -160286.1751 -107748.1878 299.6102 -105.1848 -82.1585 766591.3945 -7.4964 -7.8221 PRESSURE: 210480 45.0312 83.1893 194.025 91.0976 161.347 -61.7617 181.912 -39.2779 -200.028 GPRESSURE: 210480 65.9051 67.3085 208.87 50.5888 256.988 -58.1635 130.609 -83.1426 -242.601 PRESSAVG: 210480 -73.7508 -9.00064 -13.0541 21.656 34.3465 -81.5419 -23.6864 -69.2408 -85.0944 GPRESSAVG: 210480 -73.3917 -14.5007 -12.011 27.335 33.1504 -75.5585 -34.9352 -68.9205 -83.7108 TIMING: 210480 CPU: 665.636, 0.00309573/step Wall: 665.636, 0.00309573/step, 0.248966 hours remaining, 238.976562 MB of memory in use. ENERGY: 210480 3925.1693 20548.8616 14782.0531 244.0737 -202926.1005 3071.0574 117.2815 0.0000 52175.3529 -108062.2509 299.8525 -160237.6039 -107706.6633 299.1098 2.1168 26.7640 766186.7948 -41.4996 -41.3174 PRESSURE: 210520 -370.498 159.768 -104.452 169.282 -193.869 -107.05 -67.7356 -58.4141 -40.1532 GPRESSURE: 210520 -302.749 225.085 -75.9007 201.588 -202.302 -100.426 -0.109322 -63.8118 -19.7126 PRESSAVG: 210520 -4.10294 36.7351 -123.109 44.065 46.2717 -129.521 -120.507 -102.743 11.2614 GPRESSAVG: 210520 -9.77087 38.8037 -122.683 41.0213 49.1703 -120.088 -106.502 -101.918 13.028 TIMING: 210520 CPU: 665.76, 0.00309626/step Wall: 665.76, 0.00309626/step, 0.248973 hours remaining, 238.976562 MB of memory in use. ENERGY: 210520 4004.1017 20568.7093 14739.9644 250.5765 -203068.1782 3080.0249 109.5588 0.0000 52200.0879 -108115.1548 299.9946 -160315.2427 -107742.0691 299.4929 -201.5068 -174.9211 766167.3837 17.8100 17.4758 PRESSURE: 210560 -157.111 3.28464 54.492 0.537524 -458.844 -290.732 121.663 -283.15 -263.873 GPRESSURE: 210560 -214.899 -51.6148 -12.4379 -54.0544 -374.579 -290.428 80.7206 -166.759 -212.175 PRESSAVG: 210560 18.5994 13.8122 27.9488 22.7172 -31.7219 -80.9096 83.7243 -62.5182 30.9075 GPRESSAVG: 210560 28.1841 10.4564 27.6319 25.5493 -39.6958 -91.7241 85.9595 -56.0256 30.1795 TIMING: 210560 CPU: 665.884, 0.00310186/step Wall: 665.884, 0.00310186/step, 0.249389 hours remaining, 238.976562 MB of memory in use. ENERGY: 210560 4012.2829 20420.5319 14772.6220 251.2799 -202782.9390 2942.1802 103.1160 0.0000 52239.3786 -108041.5474 300.2204 -160280.9260 -107673.4547 299.1389 -293.2760 -267.2178 766868.1810 5.9283 6.2226 PRESSURE: 210600 -57.3512 -89.3045 2.8766 -69.0168 -62.634 99.4429 67.1479 107.185 -357.984 GPRESSURE: 210600 -9.69663 -139.659 33.6955 12.1589 -41.7451 48.526 8.205 -33.2559 -345.507 PRESSAVG: 210600 -13.199 3.83747 -36.5683 13.6951 -17.0977 -96.0391 25.9131 -88.2779 8.53985 GPRESSAVG: 210600 -21.7556 6.04386 -38.7416 10.6446 -7.94921 -92.8834 20.0009 -97.777 8.64518 TIMING: 210600 CPU: 666.008, 0.00310241/step Wall: 666.008, 0.00310241/step, 0.249399 hours remaining, 238.976562 MB of memory in use. ENERGY: 210600 3999.2032 20474.1493 14738.5730 248.3133 -202621.2150 2888.4654 109.4832 0.0000 52124.7849 -108038.2428 299.5619 -160163.0277 -107674.7158 299.6897 -159.3231 -132.3163 768191.7059 -7.2523 -7.0199 PRESSURE: 210640 330.815 15.8372 -117.318 24.4015 74.5469 -272.193 -62.6973 -256.6 -16.1672 GPRESSURE: 210640 407.038 53.0569 -158.546 -11.2217 130.689 -214.625 61.5624 -199.072 -87.9505 PRESSAVG: 210640 -2.74713 -36.121 -51.0485 -24.8856 -64.4508 -97.9428 11.9129 -77.039 -4.97883 GPRESSAVG: 210640 10.079 -36.6277 -47.0849 -17.4194 -76.2687 -96.3962 7.40589 -71.4332 -6.95011 TIMING: 210640 CPU: 666.133, 0.00311644/step Wall: 666.133, 0.00311644/step, 0.250493 hours remaining, 238.976562 MB of memory in use. ENERGY: 210640 4012.5413 20594.8549 14719.7284 257.0625 -203206.9639 3236.9211 102.1722 0.0000 52289.5201 -107994.1633 300.5086 -160283.6835 -107624.7198 299.6709 129.7316 149.9255 765565.6171 -24.0589 -24.3799 PRESSURE: 210680 87.6679 -200.751 -165.947 -171.064 -23.8518 -106.791 -163.157 -155.837 196.864 GPRESSURE: 210680 6.6596 -158.661 -156.337 -67.2341 46.9492 -217.71 -83.4727 -100.107 301.109 PRESSAVG: 210680 147.229 -33.4744 -8.60474 -11.0867 -100.452 -184.927 27.664 -198.779 -13.9459 GPRESSAVG: 210680 132.419 -30.4296 -13.633 -23.3115 -86.6102 -195.26 34.266 -195.612 -11.3622 TIMING: 210680 CPU: 666.258, 0.00311378/step Wall: 666.258, 0.00311378/step, 0.250244 hours remaining, 238.976562 MB of memory in use. ENERGY: 210680 4004.4339 20539.6852 14718.4326 248.3416 -202752.2123 2963.2486 108.7601 0.0000 52135.9112 -108033.3991 299.6258 -160169.3103 -107670.8637 300.1256 86.8933 118.2393 765515.2758 10.9436 11.4822 PRESSURE: 210720 45.6233 92.5555 300.36 127.14 383.488 -35.4826 261.568 -96.5567 30.0126 GPRESSURE: 210720 164.282 122.001 293.499 44.1857 322.98 -186.926 123.424 7.53699 54.5314 PRESSAVG: 210720 -75.9639 57.1565 35.1067 91.0257 -13.4978 -54.8409 5.62175 -123.482 -49.2443 GPRESSAVG: 210720 -67.9239 62.1283 39.8905 99.4562 -19.5189 -47.4688 0.50919 -136.065 -50.3985 TIMING: 210720 CPU: 666.381, 0.0030822/step Wall: 666.381, 0.0030822/step, 0.247672 hours remaining, 238.976562 MB of memory in use. ENERGY: 210720 3947.9001 20541.4397 14715.8966 237.6925 -203059.6167 3131.3235 113.0451 0.0000 52224.7726 -108147.5465 300.1365 -160372.3191 -107778.9489 299.3254 153.0414 180.5977 765678.3646 -46.2353 -45.9471 PRESSURE: 210760 232.535 135.66 -88.9375 160.004 -45.2043 298.194 -147.31 243.508 29.5057 GPRESSURE: 210760 244.786 72.841 -25.2939 211.274 65.2148 334.439 -154.035 170.309 -20.8947 PRESSAVG: 210760 -53.8428 -31.6872 -49.8132 -4.34542 15.2486 -76.9155 -93.011 -156.834 -5.62521 GPRESSAVG: 210760 -54.6602 -41.6056 -56.0543 2.4344 15.7832 -72.2838 -80.8593 -146.679 -4.81868 TIMING: 210760 CPU: 666.504, 0.00308381/step Wall: 666.504, 0.00308381/step, 0.247767 hours remaining, 238.976562 MB of memory in use. ENERGY: 210760 4012.3755 20624.6734 14764.4131 265.9562 -202898.5470 2951.5317 110.6522 0.0000 52046.2427 -108122.7024 299.1105 -160168.9451 -107754.8940 299.2750 72.2789 96.3688 766224.4026 -14.7398 -14.5652 PRESSURE: 210800 -389.215 -153.481 317.226 -119.047 162.276 -106.218 263.5 -93.7125 73.6324 GPRESSURE: 210800 -328.085 -113.883 364.687 -103.773 161.079 -66.7283 185.561 -59.0161 65.1271 PRESSAVG: 210800 -115.936 22.449 -20.3216 51.5594 101.5 -3.77896 -80.9767 -25.5544 3.72693 GPRESSAVG: 210800 -109.556 29.1692 -20.2411 42.6025 102.791 -11.3715 -89.908 -28.4142 -3.51563 TIMING: 210800 CPU: 666.628, 0.00310216/step Wall: 666.628, 0.00310216/step, 0.249207 hours remaining, 238.976562 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: 210800 3993.4765 20452.2115 14766.4461 243.9635 -202944.1503 3270.7926 109.6202 0.0000 52038.8131 -108068.8268 299.0678 -160107.6399 -107716.3540 299.2716 -51.1024 -33.9597 766121.9498 -3.5696 -3.4269 PRESSURE: 210840 -76.8158 -40.897 -173.643 -25.0791 -250.694 105.567 -173.216 160.517 137.429 GPRESSURE: 210840 -128.159 -114.493 -128.257 -129.772 -211.919 15.7254 -246.61 134.839 223.769 PRESSAVG: 210840 -68.0884 -21.5201 85.262 5.05378 105.935 23.8318 57.289 79.3715 -0.406092 GPRESSAVG: 210840 -74.4768 -22.4924 89.0626 -1.91883 105.26 30.7668 52.1579 77.8001 5.53557 TIMING: 210840 CPU: 666.752, 0.00309042/step Wall: 666.752, 0.00309042/step, 0.248229 hours remaining, 238.976562 MB of memory in use. ENERGY: 210840 4093.4081 20630.1791 14735.1855 265.8871 -202935.6883 3019.3040 108.9258 0.0000 52036.2391 -108046.5596 299.0530 -160082.7987 -107691.9787 299.6811 -63.3604 -38.7694 766784.3591 12.4803 12.1063 PRESSURE: 210880 -51.8167 102.602 -40.6934 69.6646 274.214 -181.872 -37.3734 -149.216 205.741 GPRESSURE: 210880 1.13864 28.7581 -54.301 126.023 325.612 -93.0536 -108.702 -128.456 165.407 PRESSAVG: 210880 -90.0361 29.5973 -54.2642 21.413 37.2993 12.9929 -57.0807 50.6011 -59.652 GPRESSAVG: 210880 -88.8261 28.2633 -50.6749 27.9679 39.3889 12.9558 -62.8817 51.2582 -62.0231 TIMING: 210880 CPU: 666.876, 0.00310141/step Wall: 666.876, 0.00310141/step, 0.249078 hours remaining, 238.976562 MB of memory in use. ENERGY: 210880 3991.1048 20674.3339 14721.8180 285.1510 -203187.5085 3194.8878 112.3263 0.0000 52111.4265 -108096.4602 299.4851 -160207.8868 -107733.0354 299.7984 142.7127 164.0527 767159.5523 -37.4629 -37.1534 PRESSURE: 210920 -192.743 45.9647 3.97296 -17.3084 69.338 -147.662 46.8234 -86.3341 -335.733 GPRESSURE: 210920 -33.4676 -10.5905 76.9922 56.7254 24.1022 -182.694 3.64758 -38.2923 -356.46 PRESSAVG: 210920 -56.575 28.9686 17.2459 -22.0671 29.4581 -51.1151 49.1317 -8.99141 -17.0465 GPRESSAVG: 210920 -54.3612 35.9451 10.1824 -28.7371 19.1638 -54.0966 57.7613 -6.63255 -9.12235 TIMING: 210920 CPU: 667, 0.00308911/step Wall: 667, 0.00308912/step, 0.248056 hours remaining, 238.976562 MB of memory in use. ENERGY: 210920 4086.2831 20541.0742 14738.8133 237.6951 -203081.8474 3140.9071 104.7403 0.0000 52244.5647 -107987.7696 300.2502 -160232.3343 -107623.4581 300.1605 -153.0460 -121.9418 767003.8855 -14.7211 -14.7733 PRESSURE: 210960 -204.261 16.0008 -31.8503 -30.8939 -40.2031 218.54 -46.3262 264.136 -67.4892 GPRESSURE: 210960 -234.715 86.8861 8.1301 -38.7877 26.9456 177.731 166.934 83.1151 -36.8072 PRESSAVG: 210960 4.95436 22.1139 100.726 -35.8092 3.24999 -77.2468 119.179 -21.1928 3.62929 GPRESSAVG: 210960 4.96826 15.1315 104.934 -25.1179 11.6881 -76.955 121.93 -32.296 -5.01433 TIMING: 210960 CPU: 667.123, 0.00309117/step Wall: 667.123, 0.00309117/step, 0.248187 hours remaining, 238.976562 MB of memory in use. ENERGY: 210960 4013.4930 20500.1572 14782.5472 271.6595 -202710.9488 2904.2353 112.6372 0.0000 52193.9322 -107932.2872 299.9592 -160126.2195 -107559.0908 299.9542 -103.9846 -81.5257 767714.0436 3.9445 3.8807 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: 211000 -201.77 4.28901 104.674 12.1338 -19.6614 -376.15 23.0263 -334.753 10.6351 GPRESSURE: 211000 -20.4041 -94.3578 114.076 -90.3679 -101.883 -271.129 -82.4129 -204.154 -8.04426 PRESSAVG: 211000 -120.218 -29.1628 15.6567 -47.3215 -100.217 -13.4487 -32.1927 26.0622 -54.6186 GPRESSAVG: 211000 -121.268 -26.7523 18.1034 -47.1483 -98.8924 -10.9807 -39.2171 43.2341 -54.0388 TIMING: 211000 CPU: 667.328, 0.00511041/step Wall: 667.328, 0.0051104/step, 0.410252 hours remaining, 239.101562 MB of memory in use. ENERGY: 211000 3994.8417 20610.9330 14766.3771 264.7235 -202900.3956 2854.6407 118.4315 0.0000 52370.8193 -107919.6288 300.9758 -160290.4481 -107561.3696 299.6904 -70.2655 -43.4437 768224.6167 -91.6844 -91.3999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 211000 PRESSURE: 211040 -476.339 -262.315 158.699 -247.095 -190.507 -139.187 29.4473 -71.9774 -74.9212 GPRESSURE: 211040 -455.706 -172.603 131.985 -173.701 -119.81 -177.45 31.0963 -50.7371 -103.669 PRESSAVG: 211040 -96.6156 -53.6064 102.408 -42.049 -0.27969 -41.2267 -5.32642 16.2821 8.12067 GPRESSAVG: 211040 -96.7848 -48.2919 84.5687 -54.0782 -4.60442 -43.0988 9.45803 6.61232 12.9403 TIMING: 211040 CPU: 667.48, 0.0037985/step Wall: 667.48, 0.0037985/step, 0.304893 hours remaining, 239.101562 MB of memory in use. ENERGY: 211040 4014.1208 20621.6091 14766.3020 242.0755 -202803.8681 2938.0005 120.4080 0.0000 52192.4083 -107908.9439 299.9505 -160101.3522 -107542.2827 300.3054 -247.2557 -226.3950 767899.7309 -29.5915 -29.4830 PRESSURE: 211080 -219.989 102.745 76.1204 149.591 -149.301 -34.0304 15.653 -9.05266 -141.205 GPRESSURE: 211080 -103.273 90.0862 158.682 21.2642 -219.457 34.9869 76.8551 -42.1098 -103.593 PRESSAVG: 211080 52.6529 -71.0483 102.276 -42.5158 199.445 -70.4036 -0.156928 -11.6224 7.76073 GPRESSAVG: 211080 51.6177 -76.2368 114.174 -33.2186 199.293 -74.9246 -9.33763 -9.08123 9.72941 TIMING: 211080 CPU: 667.604, 0.00309806/step Wall: 667.604, 0.00309806/step, 0.248637 hours remaining, 239.101562 MB of memory in use. ENERGY: 211080 4065.9814 20339.7049 14685.2464 232.2544 -202870.7019 3025.1504 113.4786 0.0000 52499.5126 -107909.3732 301.7154 -160408.8858 -107541.0481 300.1399 -170.1652 -142.1079 767089.3571 86.6195 86.8800 PRESSURE: 211120 182.213 -85.5407 -5.94712 -26.4622 172.021 77.5731 -11.0672 29.4438 167.429 GPRESSURE: 211120 212.047 -109.99 -28.2065 -56.8422 219.48 -29.1515 3.28715 10.8768 151.464 PRESSAVG: 211120 42.5085 2.02172 63.3701 54.4825 -54.3711 48.1332 36.434 25.0878 11.7989 GPRESSAVG: 211120 45.7155 1.06017 60.1395 48.3342 -54.911 52.5024 39.6078 18.7071 7.61612 TIMING: 211120 CPU: 667.728, 0.00309912/step Wall: 667.728, 0.00309912/step, 0.248687 hours remaining, 239.101562 MB of memory in use. ENERGY: 211120 3990.2851 20410.4809 14715.0214 250.7334 -202812.2481 3034.6173 129.5748 0.0000 52451.8157 -107829.7194 301.4413 -160281.5351 -107471.9310 300.6271 173.8874 194.3300 766910.3417 -0.0213 -0.5264 PRESSURE: 211160 -13.3688 96.1278 -41.6446 124.157 -158.007 4.28933 -5.10589 -8.21469 220.798 GPRESSURE: 211160 66.4556 20.0356 4.01933 65.1168 -123.92 56.3415 0.149656 -32.7481 193.484 PRESSAVG: 211160 52.0413 58.7474 -81.5039 114.448 -30.1593 58.7215 -68.4259 34.1714 -12.6438 GPRESSAVG: 211160 50.6642 59.6783 -78.2892 118.887 -23.0012 64.0146 -67.3581 26.4184 -18.3137 TIMING: 211160 CPU: 667.851, 0.00309242/step Wall: 667.851, 0.00309242/step, 0.248115 hours remaining, 239.101562 MB of memory in use. ENERGY: 211160 4004.4521 20527.5920 14740.0511 267.1897 -203003.1010 3148.4988 120.1671 0.0000 52249.3525 -107945.7976 300.2777 -160195.1502 -107581.3912 300.1147 16.4742 45.3399 767007.5910 3.0794 3.1164 PRESSURE: 211200 253.768 -109.244 -159.781 -120.752 50.6455 16.4178 -106.901 -32.0208 -47.4824 GPRESSURE: 211200 205.978 -203.757 -108.762 -154.646 74 -66.9928 -57.1305 -52.8512 35.8479 PRESSAVG: 211200 -52.4771 -48.6273 -91.228 -44.9646 -101.086 76.6554 -43.2473 42.5116 -2.72462 GPRESSAVG: 211200 -51.4462 -39.2674 -88.7927 -52.6466 -104.876 73.2543 -50.927 56.4694 0.130608 TIMING: 211200 CPU: 667.975, 0.00308798/step Wall: 667.975, 0.00308798/step, 0.247724 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 211200 3979.3469 20563.2975 14784.5935 226.8477 -202844.4609 3115.5090 121.4718 0.0000 52057.6801 -107995.7145 299.1762 -160053.3946 -107622.9210 299.1379 85.6437 105.2751 767588.1499 -52.0958 -52.0638 PRESSURE: 211240 -181.322 95.8106 -88.968 69.0889 111.325 -78.767 9.88505 -133.047 187.762 GPRESSURE: 211240 -139.397 215.207 -112.983 23.7858 152.701 22.0361 79.4774 -22.2015 180.614 PRESSAVG: 211240 24.6271 -11.1827 -175.274 -32.0732 87.6213 41.4843 -109.429 -0.801789 15.2776 GPRESSAVG: 211240 21.4634 -14.9125 -168.142 -17.2993 90.1754 40.0967 -109.036 1.04177 16.7259 TIMING: 211240 CPU: 668.099, 0.00309631/step Wall: 668.099, 0.00309631/step, 0.248358 hours remaining, 239.101562 MB of memory in use. ENERGY: 211240 3943.1829 20566.6518 14785.3996 262.4623 -203252.8375 3385.1770 117.7665 0.0000 52213.3331 -107978.8643 300.0707 -160192.1974 -107612.5554 299.2761 39.2553 64.6396 766320.4097 42.5087 42.7882 PRESSURE: 211280 -96.8598 -161.397 -96.3063 -212.277 239.483 -31.3959 12.6135 -43.8536 96.4547 GPRESSURE: 211280 -35.9683 -139.086 -141.294 -258.535 219.161 46.3084 -21.7929 -165.766 127.414 PRESSAVG: 211280 -73.8814 -56.9103 -78.4406 -100.954 22.5709 120.451 30.5852 77.7607 -5.60287 GPRESSAVG: 211280 -69.2888 -64.1772 -78.6105 -103.59 20.915 121.131 31.8814 73.3289 -8.90704 TIMING: 211280 CPU: 668.223, 0.00311515/step Wall: 668.223, 0.00311515/step, 0.249835 hours remaining, 239.101562 MB of memory in use. ENERGY: 211280 4006.3661 20528.8621 14795.1356 237.7811 -202682.5783 2840.6224 117.8865 0.0000 52179.4330 -107976.4915 299.8759 -160155.9246 -107612.1713 299.8424 79.6925 103.5357 767052.2463 -18.9711 -19.0936 PRESSURE: 211320 16.4758 -216.205 -196.595 -275.522 138.481 66.1124 -156.803 45.5981 -278.378 GPRESSURE: 211320 14.6509 -92.5208 -244.859 -84.0585 188.838 178.656 -133.772 8.18202 -257.924 PRESSAVG: 211320 -20.3457 1.8424 -52.4088 -49.9292 52.8076 -8.60882 21.7267 -15.5651 -48.3267 GPRESSAVG: 211320 -23.0087 12.6835 -57.5592 -48.8744 54.0122 -13.3559 20.6541 -14.1793 -46.8011 TIMING: 211320 CPU: 668.348, 0.00311041/step Wall: 668.348, 0.00311042/step, 0.249421 hours remaining, 239.101562 MB of memory in use. ENERGY: 211320 3933.7855 20523.9284 14745.1645 239.4609 -202745.2028 3008.5319 111.7087 0.0000 52247.0716 -107935.5513 300.2646 -160182.6229 -107566.2803 299.9818 -41.1403 -18.1450 766789.2307 -5.2882 -5.2658 PRESSURE: 211360 273.5 229.013 -252.889 180.721 67.7448 9.12403 -202.357 -11.2718 394.66 GPRESSURE: 211360 260.603 166.813 -297.054 50.4993 123.904 -26.6839 -147.52 12.2483 414.987 PRESSAVG: 211360 -85.0866 -3.52729 -92.3021 -58.5007 31.8128 -20.1181 -54.7514 -39.6306 44.164 GPRESSAVG: 211360 -88.1862 -7.45366 -93.5767 -62.4347 33.3726 -18.8022 -59.034 -38.418 44.2063 TIMING: 211360 CPU: 668.473, 0.00312212/step Wall: 668.473, 0.00312212/step, 0.250325 hours remaining, 239.101562 MB of memory in use. ENERGY: 211360 3988.9636 20609.1429 14820.6803 229.4433 -203250.0484 3368.2743 108.8383 0.0000 52170.2116 -107954.4943 299.8229 -160124.7059 -107591.0635 299.8269 245.3014 266.4980 765754.0122 -3.0366 -3.5357 PRESSURE: 211400 187.918 -55.1745 44.3083 -102.655 568.382 -134.596 80.966 -162.613 -89.9114 GPRESSURE: 211400 174.529 18.7728 43.8589 -47.7307 574.22 -101.227 143.734 -51.1357 -12.1613 PRESSAVG: 211400 -77.0736 9.59845 -55.3263 -45.3082 80.6387 106.461 -13.0137 60.0237 3.01859 GPRESSAVG: 211400 -81.1806 22.7015 -58.229 -55.0528 79.1672 107.432 -7.4383 52.5504 8.54738 TIMING: 211400 CPU: 668.596, 0.00309274/step Wall: 668.596, 0.00309275/step, 0.247935 hours remaining, 239.101562 MB of memory in use. ENERGY: 211400 3944.1592 20534.7283 14809.1035 242.4089 -203005.9166 3252.3067 111.4260 0.0000 52292.9885 -107818.7955 300.5285 -160111.7841 -107444.2609 299.8433 222.1296 245.5290 765526.2403 2.1946 2.1780 PRESSURE: 211440 40.031 -79.6459 -69.4757 -99.2387 28.3174 151.926 1.13679 72.5398 460.017 GPRESSURE: 211440 64.7083 -66.5141 -3.50258 -123.836 86.0708 124.907 -54.6124 54.693 469.927 PRESSAVG: 211440 -184.988 -13.6774 -73.636 -41.2101 110.889 -78.7244 -18.3824 -132.061 -54.9993 GPRESSAVG: 211440 -177.828 -36.8207 -62.3692 -25.7251 111.222 -76.5063 -25.9129 -126.367 -60.8024 TIMING: 211440 CPU: 668.721, 0.00311459/step Wall: 668.721, 0.00311459/step, 0.249652 hours remaining, 239.101562 MB of memory in use. ENERGY: 211440 3975.2108 20571.6652 14785.1700 228.6006 -203035.4266 3117.4467 106.0683 0.0000 52380.1500 -107871.1149 301.0294 -160251.2649 -107511.1899 300.2163 176.1219 206.9019 764269.7050 -43.0325 -42.4697 PRESSURE: 211480 -238.288 -122.401 70.8052 -158.453 431.619 -105.876 124.604 -113.118 245.116 GPRESSURE: 211480 -211.407 42.0169 96.0849 -195.838 394.542 -42.4988 14.9264 19.2559 324.636 PRESSAVG: 211480 -40.9678 -50.8602 -12.7107 -75.3058 110.575 -39.3615 51.9178 -93.1585 31.2353 GPRESSAVG: 211480 -42.3473 -46.182 -21.3147 -74.7962 107.031 -43.7794 58.1155 -94.4857 35.2038 TIMING: 211480 CPU: 668.845, 0.00311434/step Wall: 668.845, 0.00311434/step, 0.249597 hours remaining, 239.101562 MB of memory in use. ENERGY: 211480 3941.5296 20688.9836 14805.1706 256.2285 -202853.9168 2785.8080 118.4463 0.0000 52325.3090 -107932.4413 300.7143 -160257.7503 -107582.4399 301.2441 146.1488 169.2571 764528.4951 33.6143 33.2959 PRESSURE: 211520 265.201 -77.2414 -131.074 -113.875 -94.263 -207.888 -120.039 -145.62 224.473 GPRESSURE: 211520 308.147 -88.3029 -65.2856 -102.122 -59.6808 -208.326 -61.0423 -244.184 236.607 PRESSAVG: 211520 -30.4181 4.82334 22.9245 -30.2304 15.8256 -13.5291 43.851 19.2016 14.4136 GPRESSAVG: 211520 -24.5181 13.6062 21.8232 -36.8023 12.3862 -7.35082 49.1445 16.8907 12.5537 TIMING: 211520 CPU: 668.969, 0.00309319/step Wall: 668.969, 0.00309319/step, 0.247868 hours remaining, 239.101562 MB of memory in use. ENERGY: 211520 3920.5943 20638.3741 14844.9376 250.0940 -202989.9511 3030.7398 121.1243 0.0000 52174.6636 -108009.4234 299.8485 -160184.0870 -107655.8244 299.8007 131.8035 161.6909 764621.2594 -0.0596 0.1406 PRESSURE: 211560 -81.8803 -24.8787 -59.384 -86.1815 41.7502 -84.5767 -22.8508 -12.877 158.356 GPRESSURE: 211560 -91.7715 -41.3232 -96.277 -55.0397 101.974 -114.266 70.5947 57.5902 146.468 PRESSAVG: 211560 -2.30487 49.6916 -36.4183 -1.16947 129.797 -93.574 -9.59712 -16.0102 -54.7516 GPRESSAVG: 211560 -10.3031 40.9174 -31.6357 6.10009 136.288 -102.843 -13.9012 -6.69699 -54.4146 TIMING: 211560 CPU: 669.093, 0.00310387/step Wall: 669.093, 0.00310387/step, 0.248689 hours remaining, 239.101562 MB of memory in use. ENERGY: 211560 4005.9573 20732.5439 14779.5887 257.8489 -203235.8735 3041.8984 131.0457 0.0000 52288.5387 -107998.4519 300.5030 -160286.9906 -107641.0921 300.4128 39.4086 52.2235 764870.8989 24.2468 23.8568 PRESSURE: 211600 -22.6426 -77.1263 -6.77841 -88.3682 -130.411 26.2692 7.3446 103.246 55.762 GPRESSURE: 211600 24.561 -27.106 -24.1949 -84.3819 -76.3331 142.334 -37.3376 63.6712 54.9521 PRESSAVG: 211600 -4.93465 -97.3995 -90.7136 -128.409 84.9483 -25.512 -63.7925 41.0153 39.0561 GPRESSAVG: 211600 -7.01471 -102.549 -96.2216 -133.982 85.806 -18.3009 -67.2578 32.9348 39.3817 TIMING: 211600 CPU: 669.217, 0.00310052/step Wall: 669.217, 0.00310052/step, 0.248386 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 211600 4028.5605 20363.0756 14750.6203 241.1976 -203240.0115 3300.7429 118.5034 0.0000 52340.0414 -108097.2699 300.7989 -160437.3113 -107732.9491 300.7618 -32.4305 1.0600 765140.2640 39.6899 39.3910 PRESSURE: 211640 161.309 -89.1631 258.296 -100.845 -4.72455 -288.927 243.031 -172.509 123.498 GPRESSURE: 211640 113.986 -71.0479 189.686 -158.993 71.4537 -259.984 314.422 -218.291 167.41 PRESSAVG: 211640 -84.248 -68.7962 -24.4774 -76.1372 69.0312 -37.7764 -19.6982 66.1254 -28.5626 GPRESSAVG: 211640 -80.6253 -64.8438 -17.5086 -62.76 64.8737 -45.9275 -13.2241 73.2068 -26.5691 TIMING: 211640 CPU: 669.342, 0.00310769/step Wall: 669.342, 0.00310769/step, 0.248926 hours remaining, 239.101562 MB of memory in use. ENERGY: 211640 3953.2549 20415.3375 14837.5924 264.8922 -203249.3747 3333.8757 114.6956 0.0000 52144.9786 -108184.7477 299.6779 -160329.7263 -107813.8705 299.8612 93.3610 117.6164 765768.8372 -14.5931 -14.1069 PRESSURE: 211680 13.632 -401.013 161.633 -385.554 -123.851 278.129 105.555 345.139 -53.7125 GPRESSURE: 211680 82.6985 -315.724 200.698 -389.677 -129.787 204.742 74.2717 311.552 -43.8781 PRESSAVG: 211680 -16.2771 -115.865 69.4429 -119.125 -16.2693 4.49937 30.0357 103.481 35.2649 GPRESSAVG: 211680 -15.8228 -115.626 67.0556 -134.941 -10.3907 5.54549 24.8391 102.929 27.5485 TIMING: 211680 CPU: 669.466, 0.00311059/step Wall: 669.466, 0.00311059/step, 0.249124 hours remaining, 239.101562 MB of memory in use. ENERGY: 211680 3993.8366 20466.6856 14796.0080 270.0290 -203255.9969 3361.2008 117.2069 0.0000 52090.8573 -108160.1725 299.3669 -160251.0298 -107795.2893 299.7096 -54.6439 -30.3222 766656.4016 0.9062 0.4450 PRESSURE: 211720 -272.584 283.876 -73.438 323.363 -221.891 8.50526 -95.7851 32.5732 -231.621 GPRESSURE: 211720 -264.672 150.679 -169.899 364.239 -150.873 46.2161 -2.79478 110.555 -258.944 PRESSAVG: 211720 150.055 -38.1049 48.7137 -4.10988 -12.7931 -16.8203 0.261087 23.9602 -10.2215 GPRESSAVG: 211720 150.762 -38.5033 45.9593 -4.29981 -15.1053 -11.5193 4.01486 16.4382 -6.4934 TIMING: 211720 CPU: 669.59, 0.00309024/step Wall: 669.59, 0.00309024/step, 0.24746 hours remaining, 239.101562 MB of memory in use. ENERGY: 211720 3990.6265 20533.8080 14780.7650 231.8510 -202726.6915 2946.3747 123.0921 0.0000 52015.4474 -108104.7269 298.9335 -160120.1742 -107741.7638 299.3354 -242.0323 -224.8294 767805.3492 42.3467 43.0545 PRESSURE: 211760 -108.077 58.0457 -148.73 76.7753 -269.73 177.824 -150.65 160.998 171.708 GPRESSURE: 211760 -131.182 -10.8515 -80.4516 67.7001 -130.211 39.3938 -143.952 70.4102 134.682 PRESSAVG: 211760 -37.7433 47.2581 -99.9227 72.1636 18.1346 3.15338 -105.662 6.40336 -112.752 GPRESSAVG: 211760 -38.4495 38.7664 -96.5726 75.595 16.8633 -0.726117 -107.699 9.70952 -110.181 TIMING: 211760 CPU: 669.714, 0.00310997/step Wall: 669.714, 0.00310996/step, 0.249004 hours remaining, 239.101562 MB of memory in use. ENERGY: 211760 3986.9836 20614.0079 14684.1185 235.8693 -202890.8653 3087.2932 122.3896 0.0000 52086.7457 -108073.4575 299.3432 -160160.2032 -107710.6047 299.3169 -68.6995 -42.2368 767535.4622 -44.1202 -43.9223 PRESSURE: 211800 -395.247 -92.6377 -269.545 -95.571 223.021 -87.0534 -282.801 -129.978 65.5292 GPRESSURE: 211800 -308.23 -74.376 -206.279 -30.6464 208.194 -30.261 -224.186 -139.449 55.0984 PRESSAVG: 211800 -111.09 72.3964 -65.7896 86.502 178.251 -146.13 -83.2181 -172.791 22.8023 GPRESSAVG: 211800 -107.862 93.1972 -74.1859 85.7432 179.504 -143.187 -83.2247 -164.109 18.2023 TIMING: 211800 CPU: 669.839, 0.00311774/step Wall: 669.839, 0.00311775/step, 0.249593 hours remaining, 239.101562 MB of memory in use. ENERGY: 211800 4008.9287 20448.4903 14724.8056 249.6678 -202918.1762 3260.0578 123.5695 0.0000 52036.9970 -108065.6594 299.0573 -160102.6564 -107709.3193 299.9260 -35.5656 -14.9791 766286.7841 29.9878 29.9481 PRESSURE: 211840 -52.0167 127.646 83.8861 86.7772 -16.4996 90.5632 94.4096 25.6456 -309.977 GPRESSURE: 211840 -128.372 114.129 132.453 50.1308 38.423 25.5947 71.3008 -9.1876 -223.747 PRESSAVG: 211840 -137.142 49.3418 7.14179 17.8957 14.5007 38.0452 13.9956 -19.211 -36.2703 GPRESSAVG: 211840 -137.348 39.2198 16.0792 18.3343 12.927 34.6002 9.99786 -28.0898 -35.3695 TIMING: 211840 CPU: 669.964, 0.00312507/step Wall: 669.964, 0.00312506/step, 0.250144 hours remaining, 239.101562 MB of memory in use. ENERGY: 211840 4020.6107 20572.0889 14731.2611 238.3092 -202332.3671 2672.8051 126.8646 0.0000 51841.4077 -108129.0199 297.9333 -159970.4276 -107775.2060 299.0504 -126.1645 -104.5652 767959.5000 -52.9705 -53.2635 PRESSURE: 211880 22.9814 -62.0053 213.864 -88.5303 317.451 198.925 215.388 194.661 70.1858 GPRESSURE: 211880 136.046 -67.1276 145.36 -106.269 323.337 223.828 398.311 164.721 29.898 PRESSAVG: 211880 -116.379 -3.83131 72.8822 -37.4237 108.653 -6.22066 69.2166 -37.6762 -47.3276 GPRESSAVG: 211880 -125.184 -7.11333 72.0969 -39.7586 110.213 -0.0181922 72.4887 -32.7643 -40.1223 TIMING: 211880 CPU: 670.09, 0.00315717/step Wall: 670.09, 0.00315717/step, 0.252679 hours remaining, 239.101562 MB of memory in use. ENERGY: 211880 4011.1705 20526.4523 14740.4927 238.1384 -203413.3269 3394.1350 111.0412 0.0000 52217.2015 -108174.6954 300.0930 -160391.8968 -107805.1184 299.0546 136.8727 163.0935 765674.3690 -18.3512 -18.3644 PRESSURE: 211920 73.5936 -83.2382 -87.799 -133.993 164.836 0.902661 -43.5672 3.4974 -315.231 GPRESSURE: 211920 15.4034 -69.4557 -77.0817 24.0823 260.205 -21.4636 10.0208 2.15803 -294.322 PRESSAVG: 211920 -81.5206 -95.5567 94.7662 -130.285 161.154 57.9565 119.539 39.5198 8.68834 GPRESSAVG: 211920 -75.2605 -94.1943 96.8371 -125.747 156.649 56.559 116.595 31.2022 7.22175 TIMING: 211920 CPU: 670.215, 0.00313011/step Wall: 670.215, 0.00313011/step, 0.250478 hours remaining, 239.101562 MB of memory in use. ENERGY: 211920 3966.3936 20685.6053 14780.5468 241.2757 -203068.1967 3157.7605 116.5918 0.0000 52072.7968 -108047.2262 299.2631 -160120.0230 -107693.6432 299.7640 -25.6004 -6.2380 766721.7522 29.4406 29.5369 PRESSURE: 211960 82.8308 -22.6845 -111.03 -67.2956 47.6388 91.6533 -4.60928 47.9186 217.45 GPRESSURE: 211960 145.246 -123.385 -155.661 -182.792 84.3955 75.9161 7.956 -29.831 207.332 PRESSAVG: 211960 129.557 -45.539 -55.1575 -82.534 -17.1007 -86.6867 25.6006 -103.023 25.2226 GPRESSAVG: 211960 128.874 -37.9122 -55.7237 -87.2932 -13.3383 -90.4015 27.4544 -96.8904 20.9363 TIMING: 211960 CPU: 670.339, 0.00310499/step Wall: 670.339, 0.00310499/step, 0.248434 hours remaining, 239.101562 MB of memory in use. ENERGY: 211960 4036.1077 20447.1532 14808.8597 238.8909 -202811.0802 2953.6211 120.5009 0.0000 52088.9573 -108116.9893 299.3560 -160205.9467 -107760.3902 299.3792 115.9732 145.6581 766454.5768 45.8930 45.4908 PRESSURE: 212000 9.6816 -48.4994 -85.4794 -89.1169 41.0343 -27.48 47.4955 -38.9716 643.607 GPRESSURE: 212000 10.6936 -34.3799 25.5545 -26.6427 59.7425 -11.9197 111.982 11.8035 685.672 PRESSAVG: 212000 30.0359 64.1012 -52.8683 12.9697 65.179 62.2986 71.0812 29.76 27.6085 GPRESSAVG: 212000 28.9519 65.1842 -53.1736 17.9826 65.5521 69.9063 69.7752 24.7729 28.8298 TIMING: 212000 CPU: 670.466, 0.00316604/step Wall: 670.466, 0.00316604/step, 0.253283 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 212000 4003.9115 20572.8369 14712.9550 252.7717 -203221.6803 3319.7250 117.8932 0.0000 52220.6616 -108020.9254 300.1129 -160241.5870 -107665.7174 299.8741 231.4410 252.0359 766564.0015 40.9412 41.1113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 212000 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: 212040 113.449 81.6059 -164.113 42.1511 -156.204 124.956 -58.1869 62.5831 101.887 GPRESSURE: 212040 132.9 29.4788 -159.906 49.9186 -80.2733 92.261 -209.924 61.0391 84.7834 PRESSAVG: 212040 -81.9329 34.5291 -44.7173 -6.1708 -12.2265 60.3422 77.1253 30.7621 60.7727 GPRESSAVG: 212040 -86.844 28.8842 -42.3737 -5.63644 -10.0153 48.0814 73.5056 39.3715 62.9874 TIMING: 212040 CPU: 670.69, 0.00560971/step Wall: 670.69, 0.00560971/step, 0.448714 hours remaining, 239.101562 MB of memory in use. ENERGY: 212040 4005.2698 20504.2076 14781.3859 252.6835 -202946.8740 3038.0408 113.1538 0.0000 52249.1779 -108002.9549 300.2767 -160252.1328 -107632.4255 299.6300 19.7108 45.8033 767059.7862 -11.1289 -11.2906 PRESSURE: 212080 297.893 140.232 131.818 126.627 355.577 234.696 208.121 211.222 221.325 GPRESSURE: 212080 261.42 39.5696 108.313 142.503 423.674 243.965 205.475 159.495 267.406 PRESSAVG: 212080 48.8675 120.546 -66.61 89.3345 10.1298 71.1878 15.9778 28.7235 44.354 GPRESSAVG: 212080 58.0078 127.084 -63.3531 87.9499 6.98956 80.1435 15.8524 25.5129 39.4811 TIMING: 212080 CPU: 670.816, 0.00313593/step Wall: 670.816, 0.00313593/step, 0.250805 hours remaining, 239.101562 MB of memory in use. ENERGY: 212080 4002.4666 20396.7034 14759.1492 273.2443 -202995.4908 3261.2800 112.6156 0.0000 52087.5049 -108102.5267 299.3476 -160190.0316 -107739.8358 299.7608 291.5983 317.5001 766329.2163 34.4504 34.8262 PRESSURE: 212120 374.501 169.25 -264.742 185.391 14.1278 146.977 -263.741 82.1692 -79.125 GPRESSURE: 212120 405.478 162.929 -276.23 137.854 63.0748 113.417 -232.417 32.0681 -81.2311 PRESSAVG: 212120 -12.5033 74.353 -52.0392 79.7937 18.2342 61.9123 -8.83045 14.789 -45.253 GPRESSAVG: 212120 -13.8431 72.5148 -65.1837 77.6489 17.6517 55.0615 3.88343 18.9652 -43.4117 TIMING: 212120 CPU: 670.939, 0.00309012/step Wall: 670.939, 0.00309012/step, 0.247107 hours remaining, 239.101562 MB of memory in use. ENERGY: 212120 4037.8972 20537.8497 14871.6854 238.8356 -203262.6884 3317.7628 115.5067 0.0000 51896.2254 -108246.9256 298.2483 -160143.1510 -107887.4508 299.1868 103.1678 129.1072 765763.0238 -13.1740 -13.2010 PRESSURE: 212160 -159.005 -100.315 104.201 -136.802 9.58008 -28.6796 113.945 -66.2751 -155.643 GPRESSURE: 212160 -75.8205 -106.417 56.6674 -54.033 -40.3593 -26.1677 142.407 -97.499 -125.938 PRESSAVG: 212160 -8.76701 71.5559 -64.4941 60.9009 28.1302 74.959 -45.1763 19.5249 -7.22627 GPRESSAVG: 212160 -11.6574 67.4007 -56.2458 59.0489 26.1564 81.9792 -54.8283 0.274879 -3.50275 TIMING: 212160 CPU: 671.065, 0.00313225/step Wall: 671.065, 0.00313225/step, 0.250441 hours remaining, 239.101562 MB of memory in use. ENERGY: 212160 4015.0347 20627.1071 14793.0692 250.5174 -203076.9080 3093.1668 116.7970 0.0000 51915.0024 -108266.2134 298.3562 -160181.2158 -107910.9839 298.9155 -101.6895 -80.7060 766498.2400 4.0456 3.6654 PRESSURE: 212200 7.42635 170.019 -30.7071 87.8209 -117.711 86.9022 -30.5973 98.9333 -262.318 GPRESSURE: 212200 17.8433 190.209 -90.4944 46.6915 -75.0769 100.526 4.30084 69.4946 -228.489 PRESSAVG: 212200 58.3978 77.5119 -4.90545 21.7215 -13.7441 27.2022 1.43818 4.78743 53.124 GPRESSAVG: 212200 57.0095 75.1567 -6.19018 28.9532 -16.3532 27.7027 3.30832 24.2545 57.0909 TIMING: 212200 CPU: 671.189, 0.00309664/step Wall: 671.189, 0.00309664/step, 0.247559 hours remaining, 239.101562 MB of memory in use. ENERGY: 212200 4006.6847 20401.5492 14792.6295 245.1442 -203210.7207 3083.8355 115.1794 0.0000 52357.3518 -108208.3465 300.8984 -160565.6983 -107849.9396 299.3925 -124.2006 -95.2410 766328.6970 32.5926 32.5824 PRESSURE: 212240 -167.365 -4.29577 224.075 -115.393 78.856 60.1536 176.563 90.591 113.076 GPRESSURE: 212240 -79.1321 -37.0096 199.523 -29.225 75.7561 -38.7962 2.17362 18.0606 89.2708 PRESSAVG: 212240 -5.85354 -19.6233 66.5034 -122.655 -27.4153 44.9499 38.401 77.7931 -8.73857 GPRESSAVG: 212240 0.339445 -6.92993 59.1123 -126.097 -23.5126 43.3307 49.5278 66.0518 -16.2467 TIMING: 212240 CPU: 671.312, 0.00309029/step Wall: 671.312, 0.00309029/step, 0.247017 hours remaining, 239.101562 MB of memory in use. ENERGY: 212240 4029.4689 20511.2190 14845.5074 266.3063 -203192.2873 3130.4644 115.0091 0.0000 52103.3090 -108191.0032 299.4384 -160294.3121 -107828.1932 299.6274 8.1891 28.6316 766107.2895 -14.0025 -13.1399 PRESSURE: 212280 144.543 73.5923 79.9819 -19.2511 106.193 -104.942 15.6819 -52.5247 -49.2062 GPRESSURE: 212280 89.644 85.0565 85.8656 -31.0662 184.242 -140.536 41.662 -112.089 12.5201 PRESSAVG: 212280 36.3344 3.62777 60.8111 -102.492 67.8116 -58.1622 0.387176 -15.584 -21.4415 GPRESSAVG: 212280 26.6576 -6.938 68.687 -104.829 72.9961 -57.9349 -8.24906 -5.31764 -17.7844 TIMING: 212280 CPU: 671.436, 0.00310288/step Wall: 671.436, 0.00310288/step, 0.247989 hours remaining, 239.101562 MB of memory in use. ENERGY: 212280 4046.2600 20449.8894 14783.5915 253.0727 -203256.8998 3165.8140 114.5354 0.0000 52278.1802 -108165.5566 300.4434 -160443.7369 -107800.6122 299.5077 67.1767 95.4687 766125.1065 27.5682 27.2898 LDB: ============= START OF LOAD BALANCING ============== 684.632 LDB: ============== END OF LOAD BALANCING =============== 684.632 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 684.634 PRESSURE: 212320 191.552 62.2279 96.3282 -14.6179 214.775 107.141 82.6208 99.8329 545.531 GPRESSURE: 212320 286.416 65.3085 73.1212 26.8849 245.12 171.122 68.6268 32.885 500.852 PRESSAVG: 212320 -50.9036 95.1292 4.99695 11.4933 -68.4132 71.3335 -39.5025 87.0894 -11.6609 GPRESSAVG: 212320 -44.9618 92.5891 5.85986 20.9632 -72.938 78.0627 -39.3558 80.0562 -13.4145 TIMING: 212320 CPU: 671.562, 0.00314649/step Wall: 671.562, 0.00314649/step, 0.25144 hours remaining, 238.320312 MB of memory in use. ENERGY: 212320 3959.9866 20552.3370 14842.5938 256.9179 -202910.7471 3052.1817 112.6653 0.0000 52033.5337 -108100.5312 299.0374 -160134.0649 -107734.4851 298.9908 317.2860 344.1291 766447.8357 -43.6592 -43.7714 PRESSURE: 212360 -149.847 -244.578 -43.1037 -296.877 245.48 24.6385 37.6543 15.2299 -134.636 GPRESSURE: 212360 -201.244 -244.022 -24.3193 -338.851 312.985 30.722 141.78 40.4283 -58.922 PRESSAVG: 212360 -127.344 -60.3189 14.0815 -123.378 71.3808 -43.5676 49.5136 -46.0092 1.57349 GPRESSAVG: 212360 -129.029 -56.9285 18.3544 -128.941 72.0502 -49.0156 44.3757 -44.3597 3.05931 TIMING: 212360 CPU: 671.687, 0.00312862/step Wall: 671.687, 0.00312862/step, 0.249977 hours remaining, 238.320312 MB of memory in use. ENERGY: 212360 4049.5966 20490.0536 14775.7181 250.1966 -202855.0593 2846.8437 114.3870 0.0000 52275.4744 -108052.7893 300.4279 -160328.2637 -107693.2280 299.7208 -13.0010 17.6065 767254.1549 -18.1298 -17.9730 LDB: ============= START OF LOAD BALANCING ============== 684.946 LDB: Largest compute 7020 load 0.032302 is 16.5% of average load 0.195793 LDB: Average compute 0.004396 is 2.2% of average load 0.195793 LDB: TIME 684.949 LOAD: AVG 0.195793 MAX 0.219152 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.32 MB LDB: TIME 684.949 LOAD: AVG 0.195793 MAX 0.219152 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.32 MB LDB: TIME 684.949 LOAD: AVG 0.195793 MAX 0.218164 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.32 MB LDB: ============== END OF LOAD BALANCING =============== 684.951 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 684.956 PRESSURE: 212400 -142.46 -22.4437 -85.6036 7.44745 505.992 92.6409 51.2399 69.3355 274.455 GPRESSURE: 212400 30.6109 -151.566 -65.8373 114.774 480.973 40.7265 -149.974 -19.8503 214.801 PRESSAVG: 212400 -62.3797 -43.264 -38.7707 -56.9749 90.1381 -40.1853 84.039 -52.394 3.77326 GPRESSAVG: 212400 -66.1837 -43.3165 -43.6832 -54.6021 92.3311 -42.9917 88.861 -55.2889 5.43673 TIMING: 212400 CPU: 671.823, 0.00339741/step Wall: 671.823, 0.00339741/step, 0.271415 hours remaining, 239.281250 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: 212400 4013.4890 20457.4323 14755.6342 258.9394 -203398.7133 3476.9279 115.7718 0.0000 52261.0418 -108059.4769 300.3449 -160320.5187 -107684.1576 299.9297 212.6623 242.1283 768065.5421 10.5106 10.5281 PRESSURE: 212440 -321.915 72.1524 -104.414 102.113 -38.0926 -101.698 39.5806 -131.512 0.89421 GPRESSURE: 212440 -250.636 18.8383 -76.6602 105.287 -100.992 -57.877 124.542 -67.6936 68.3427 PRESSAVG: 212440 -123.54 2.44965 -180.322 36.2845 82.7565 -9.743 -40.3676 -41.5165 26.4527 GPRESSAVG: 212440 -117.375 8.15274 -182.199 30.5895 75.9472 -5.03419 -42.1545 -41.4689 26.1781 TIMING: 212440 CPU: 671.948, 0.00312565/step Wall: 671.948, 0.00312565/step, 0.24967 hours remaining, 239.609375 MB of memory in use. ENERGY: 212440 4034.6336 20548.3340 14788.0617 248.3234 -203025.7611 3151.5955 123.4773 0.0000 52203.1177 -107928.2180 300.0120 -160131.3357 -107552.9128 300.6083 -119.7046 -94.4286 769314.4530 -4.7768 -5.0833 PRESSURE: 212480 -59.9097 -184.273 -293.908 -167.221 -469.271 418.527 -150.608 425.824 -156.912 GPRESSURE: 212480 -59.4875 -114.705 -330.319 -172.407 -334.324 346.03 -112.04 432.97 -198.116 PRESSAVG: 212480 45.7455 86.5883 -130.167 109.746 8.46137 26.2382 15.9344 34.361 10.3399 GPRESSAVG: 212480 41.1293 79.0951 -125.648 113.088 15.358 30.1765 14.0448 30.1096 8.62454 TIMING: 212480 CPU: 672.073, 0.00311122/step Wall: 672.073, 0.00311122/step, 0.248483 hours remaining, 239.609375 MB of memory in use. ENERGY: 212480 4052.0042 20447.2875 14858.2736 257.9142 -202910.8900 2945.2769 121.0914 0.0000 52339.7829 -107889.2594 300.7975 -160229.0423 -107519.9967 299.9523 -228.6975 -197.3093 768276.3014 21.5156 21.7040 PRESSURE: 212520 -557.555 150.358 -138.455 149.47 -4.5831 -77.9767 -72.5399 -18.1979 -219.245 GPRESSURE: 212520 -492.727 91.1648 -154.982 29.5143 13.2113 -34.7042 -141.945 17.3348 -249.073 PRESSAVG: 212520 -47.9734 48.2089 -36.812 53.908 89.2852 29.3987 69.1714 61.9654 19.207 GPRESSAVG: 212520 -43.9332 45.4683 -42.9319 45.8648 90.1444 20.9175 82.026 61.3167 13.7899 TIMING: 212520 CPU: 672.198, 0.00312944/step Wall: 672.198, 0.00312944/step, 0.249903 hours remaining, 239.609375 MB of memory in use. ENERGY: 212520 3959.4995 20496.2297 14840.7024 256.9474 -202502.6556 2825.1929 121.7709 0.0000 52092.4519 -107909.8609 299.3760 -160002.3128 -107532.3947 299.5772 -260.4609 -242.8629 768220.0378 20.1729 20.0004 PRESSURE: 212560 133.12 97.4617 -284.254 127.468 -82.0345 210.394 -277.096 266.32 -211.003 GPRESSURE: 212560 156.153 129.985 -299.2 135.903 -15.2295 165.174 -178.947 149.199 -211.761 PRESSAVG: 212560 30.0887 82.4053 -55.1793 95.0222 -7.35721 -93.5721 -19.7067 -25.5144 -1.54023 GPRESSAVG: 212560 27.6617 92.1332 -52.7409 95.7559 -15.0614 -94.6298 -29.4332 -14.8991 7.0317 TIMING: 212560 CPU: 672.322, 0.00310698/step Wall: 672.322, 0.00310698/step, 0.248075 hours remaining, 239.609375 MB of memory in use. ENERGY: 212560 4050.4192 20574.2141 14796.5624 262.8835 -202992.1731 3183.1020 123.1562 0.0000 52006.9386 -107994.8969 298.8846 -160001.8356 -107624.0868 299.3792 -53.3057 -23.6125 767075.1331 7.0637 6.5440 PRESSURE: 212600 110.654 -38.3533 115.26 -8.76583 -195.985 -185.412 134.028 -127.399 -550.933 GPRESSURE: 212600 107.308 -55.03 109.78 -22.8188 -115.313 -119.598 107.369 -50.027 -570.369 PRESSAVG: 212600 20.2867 31.2325 35.2265 58.741 -78.9907 -11.3268 43.3411 36.2372 21.9477 GPRESSAVG: 212600 21.7498 25.3604 41.2923 68.304 -78.1559 -6.95147 48.0748 32.7048 20.2364 TIMING: 212600 CPU: 672.446, 0.00309105/step Wall: 672.446, 0.00309105/step, 0.246769 hours remaining, 239.609375 MB of memory in use. ENERGY: 212600 4041.5702 20482.9674 14873.2146 258.0645 -203053.9365 3277.6646 120.5488 0.0000 52042.0328 -107957.8736 299.0863 -159999.9064 -107595.6514 299.0502 -212.0881 -192.7911 766898.8040 -12.2521 -12.0566 PRESSURE: 212640 -168.304 -105.992 -68.1847 -106.565 68.3825 5.74157 -80.0336 -16.2761 -332.882 GPRESSURE: 212640 -2.26978 -63.7531 -33.0336 -135.721 -55.509 4.02068 -30.3424 -62.753 -281.206 PRESSAVG: 212640 74.0212 50.0381 56.8374 65.7358 -94.3854 -11.3895 59.258 4.72523 10.0128 GPRESSAVG: 212640 76.2285 48.9252 47.2886 59.9747 -98.0805 -9.49632 64.4408 0.744413 11.7239 TIMING: 212640 CPU: 672.57, 0.00309613/step Wall: 672.57, 0.00309612/step, 0.247139 hours remaining, 239.656250 MB of memory in use. ENERGY: 212640 4014.9331 20624.3277 14797.6080 260.8438 -202936.2087 3178.8600 110.9192 0.0000 52092.7072 -107856.0096 299.3775 -159948.7168 -107493.3324 299.2860 -144.2680 -112.9948 767377.7291 -3.4505 -3.3760 PRESSURE: 212680 -23.4622 22.3456 -115.731 -65.475 62.872 32.2089 -95.6257 -73.4746 151.896 GPRESSURE: 212680 -26.8863 10.6394 -155.882 -110.557 153.622 -40.7772 -34.7441 165.447 162.125 PRESSAVG: 212680 -16.7164 114.171 -1.71213 67.9983 10.9005 118.808 -1.73906 55.7248 17.5204 GPRESSAVG: 212680 -15.9544 111.695 1.96057 66.7413 16.8663 108.898 -9.5833 54.7038 11.0676 TIMING: 212680 CPU: 672.694, 0.00311206/step Wall: 672.694, 0.00311206/step, 0.248377 hours remaining, 239.656250 MB of memory in use. ENERGY: 212680 3987.5841 20486.9535 14847.8780 254.7171 -202879.5063 3043.1611 112.4429 0.0000 52293.6678 -107853.1019 300.5324 -160146.7696 -107481.8551 299.7639 63.7685 96.2869 766935.3213 3.9015 3.9932 PRESSURE: 212720 -11.2456 89.3468 155.462 8.34337 68.9177 151.444 189.514 33.3958 185.715 GPRESSURE: 212720 -22.2363 112.271 174.462 59.3072 162.41 196.58 237.881 79.2246 173.183 PRESSAVG: 212720 -66.2795 146.536 11.2533 53.4217 5.29829 156.336 57.7419 41.0016 -74.5044 GPRESSAVG: 212720 -70.4061 157.159 12.8635 47.3721 3.59776 162.511 48.3939 50.5708 -70.4765 TIMING: 212720 CPU: 672.817, 0.00307622/step Wall: 672.817, 0.00307622/step, 0.245482 hours remaining, 239.656250 MB of memory in use. ENERGY: 212720 4029.2595 20682.6022 14843.3082 266.0709 -202739.5974 2925.8881 124.0842 0.0000 51986.1200 -107882.2643 298.7649 -159868.3843 -107526.8326 299.6992 81.1290 104.4520 766710.8479 -45.1619 -45.7616 PRESSURE: 212760 -164.047 185.437 86.1092 172.908 34.4765 234.094 102.663 138.307 -291.106 GPRESSURE: 212760 -56.2212 134.817 38.1886 202.174 109.535 230.09 113.32 -62.436 -379.875 PRESSAVG: 212760 -41.1174 135.175 100.106 91.7568 37.5911 95.4446 112.87 -19.2351 8.99572 GPRESSAVG: 212760 -41.7663 135.025 104.739 100.213 38.5648 100.808 119.234 -28.9115 7.67395 TIMING: 212760 CPU: 672.941, 0.00309351/step Wall: 672.941, 0.00309351/step, 0.246828 hours remaining, 239.656250 MB of memory in use. ENERGY: 212760 4074.2154 20621.9707 14805.9812 247.2009 -202897.0042 3132.4933 129.3765 0.0000 51893.0701 -107992.6960 298.2302 -159885.7662 -107629.9012 299.3473 -140.2256 -108.8536 767220.0988 1.8231 1.4908 PRESSURE: 212800 -293.529 141.534 -201.234 197.55 -166.185 -101.066 -143.77 -128.417 -58.0344 GPRESSURE: 212800 -278.265 135.559 -275.204 267.656 -139.177 -140.986 -176.394 -71.2761 -32.6263 PRESSAVG: 212800 14.5829 94.2005 -65.0906 111.332 65.5791 -96.3464 -15.855 -172.681 36.1702 GPRESSAVG: 212800 12.3241 90.4431 -64.9317 115.017 66.8757 -102.746 -17.2386 -168.199 38.4142 TIMING: 212800 CPU: 673.064, 0.00308665/step Wall: 673.064, 0.00308665/step, 0.246246 hours remaining, 239.656250 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: 212800 4018.8457 20626.2295 14828.8722 260.5965 -203187.4446 3151.4060 120.0822 0.0000 52253.9254 -107927.4871 300.3040 -160181.4125 -107566.1329 299.5041 -172.5828 -150.0230 766879.5006 38.7774 39.2047 PRESSURE: 212840 -189.361 14.0812 -96.3172 95.4444 -47.2373 -244.734 -70.3858 -164.391 214.229 GPRESSURE: 212840 -133.696 -50.8788 -84.0994 135.459 -4.84274 -284.593 -52.5736 -70.2924 198.619 PRESSAVG: 212840 78.8338 21.7525 -51.341 100 -126.975 -154.488 -11.0389 -108.868 -20.9211 GPRESSAVG: 212840 84.1472 13.5338 -51.4284 101.694 -134.976 -151.332 -17.2926 -114.524 -20.0974 TIMING: 212840 CPU: 673.187, 0.00307375/step Wall: 673.187, 0.00307375/step, 0.245183 hours remaining, 239.726562 MB of memory in use. ENERGY: 212840 4031.1751 20661.5545 14806.8662 244.9835 -202998.3541 2943.8237 116.4254 0.0000 52285.7417 -107907.7839 300.4869 -160193.5256 -107532.1933 299.9835 -7.4566 20.0268 767234.9390 -23.0207 -23.6422 PRESSURE: 212880 -361.804 -254.602 -20.1446 -171.365 -162.505 134.257 -12.2253 222.333 -246.13 GPRESSURE: 212880 -316.67 -211.916 -112.224 -242.133 -175.203 154.196 -45.1596 188.256 -196.73 PRESSAVG: 212880 -71.337 -82.4203 -5.12659 5.52981 25.0419 -154.888 14.2192 -78.2315 50.6987 GPRESSAVG: 212880 -75.6201 -75.154 -9.23274 9.4723 35.1917 -155.995 28.9421 -73.545 46.6686 TIMING: 212880 CPU: 673.311, 0.00308198/step Wall: 673.311, 0.00308198/step, 0.245805 hours remaining, 239.726562 MB of memory in use. ENERGY: 212880 3962.6844 20539.1314 14832.1423 219.7298 -202600.2799 2792.1971 116.4625 0.0000 52091.7755 -108046.1571 299.3721 -160137.9325 -107676.3431 299.3127 -256.8130 -229.5344 767677.4002 1.4679 2.0801 PRESSURE: 212920 -73.2387 140.969 50.4358 154.568 -9.95026 81.3091 32.6582 119.421 -425.673 GPRESSURE: 212920 -117.48 73.6396 106.435 70.909 100.038 -24.7117 17.9855 91.2924 -417.15 PRESSAVG: 212920 68.1401 -148.043 43.9575 -98.7889 42.1939 -40.6921 36.9686 23.1291 -17.0326 GPRESSAVG: 212920 61.4874 -145.003 47.1027 -116.482 39.9351 -44.7968 37.3803 29.5022 -11.1645 TIMING: 212920 CPU: 673.435, 0.00311096/step Wall: 673.435, 0.00311096/step, 0.248082 hours remaining, 239.726562 MB of memory in use. ENERGY: 212920 4021.6623 20562.7041 14787.3293 241.5940 -202786.5805 2850.4115 117.1949 0.0000 52146.9965 -108058.6878 299.6895 -160205.6843 -107695.8132 300.1860 -169.6206 -144.8637 767131.9508 31.1005 30.0860 PRESSURE: 212960 217.458 -138.072 -27.2527 -158.15 116.405 -118.774 -71.3318 -81.1518 473.142 GPRESSURE: 212960 272.139 -46.6701 -27.4233 -218.321 114.354 -168.121 -157.866 -67.2484 499.701 PRESSAVG: 212960 -68.2356 -68.0996 15.7361 -71.5031 61.9806 -119.198 -21.4766 -73.3171 -17.869 GPRESSAVG: 212960 -65.0634 -77.9826 17.1926 -54.2594 60.1959 -113.345 -22.8508 -77.9705 -17.6368 TIMING: 212960 CPU: 673.56, 0.0031189/step Wall: 673.56, 0.00311891/step, 0.248681 hours remaining, 239.726562 MB of memory in use. ENERGY: 212960 3931.2974 20584.4083 14817.9081 244.7705 -202937.8944 3078.8019 115.7342 0.0000 52194.5179 -107970.4559 299.9626 -160164.9739 -107618.4554 299.6675 269.0017 295.3980 766946.5473 -8.0414 -7.5014 PRESSURE: 213000 -281.426 28.1039 31.3601 -48.4786 180.848 -104.114 19.5266 -123.955 -304.062 GPRESSURE: 213000 -262.035 -22.6575 94.4903 -143.632 195.21 -80.7693 104.428 -68.7799 -243.546 PRESSAVG: 213000 -54.5649 -26.2757 80.3796 -85.2023 62.1279 11.7497 56.167 15.2315 -11.922 GPRESSAVG: 213000 -49.9524 -26.404 72.4859 -94.7451 63.8573 7.74889 51.407 11.0583 -18.0899 TIMING: 213000 CPU: 673.687, 0.00316775/step Wall: 673.687, 0.00316774/step, 0.25254 hours remaining, 239.726562 MB of memory in use. ENERGY: 213000 3992.7038 20662.2602 14756.9938 241.1762 -202735.6210 2877.2844 121.0998 0.0000 52094.5766 -107989.5263 299.3882 -160084.1029 -107623.7923 299.6943 -134.8798 -103.4571 767406.6414 -1.4530 -1.3950 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 118.064 145.709 112.719 106.91 257.435 58.3923 119.182 62.487 233.565 GPRESSURE: 213040 206.593 216.026 94.1622 58.9452 266.919 33.1468 166.651 99.529 201.61 PRESSAVG: 213040 77.0922 -27.2378 -71.7518 -84.9803 -16.3245 19.6268 -81.4521 4.13821 -32.9506 GPRESSAVG: 213040 77.2728 -26.7326 -76.9417 -76.9383 -15.3323 22.6447 -73.1577 9.72264 -32.2777 TIMING: 213040 CPU: 673.965, 0.00695989/step Wall: 673.965, 0.00695989/step, 0.554781 hours remaining, 239.726562 MB of memory in use. ENERGY: 213040 3943.6323 20449.1214 14766.9131 256.9664 -203226.6985 3348.4272 112.0741 0.0000 52409.5200 -107940.0440 301.1982 -160349.5640 -107568.5704 299.9079 203.0213 225.0408 765610.3442 9.2724 9.8876 PRESSURE: 213080 444.229 -54.5534 -30.0328 -60.1165 -221.041 -270.885 -15.4296 -241.466 -248.403 GPRESSURE: 213080 346.782 -57.2766 -101.578 -122.868 -61.0505 -356.359 25.6111 -183.853 -230.823 PRESSAVG: 213080 -7.34056 1.3529 51.0101 -17.859 25.8089 -101.913 65.4614 -83.8051 11.2477 GPRESSAVG: 213080 -9.18779 -0.537164 56.7771 -27.7257 27.0845 -114.761 55.0965 -84.2129 9.90329 TIMING: 213080 CPU: 674.089, 0.0031072/step Wall: 674.089, 0.0031072/step, 0.247644 hours remaining, 239.714844 MB of memory in use. ENERGY: 213080 4000.1823 20567.2006 14679.0605 240.4023 -202575.9011 2840.0102 115.1989 0.0000 52158.6141 -107975.2321 299.7563 -160133.8462 -107620.4549 299.9039 -8.4051 18.3028 767360.3580 9.9054 9.2667 PRESSURE: 213120 -102.226 -68.5686 -77.6032 -82.6117 91.376 -108.681 -109.107 -27.3717 437 GPRESSURE: 213120 48.1954 -77.9028 -124.56 -100.581 105.992 -120.583 -147.948 -101.191 341.998 PRESSAVG: 213120 75.3005 -110.677 40.1547 -112.743 -76.0879 -98.6928 29.5501 -32.3465 40.7603 GPRESSAVG: 213120 79.1281 -98.171 40.9504 -111.56 -77.8797 -89.622 37.5788 -36.5886 39.9298 TIMING: 213120 CPU: 674.214, 0.00312188/step Wall: 674.214, 0.00312188/step, 0.248779 hours remaining, 239.726562 MB of memory in use. ENERGY: 213120 3978.1189 20612.3957 14743.7727 242.0777 -203140.7367 2970.3747 116.3802 0.0000 52369.3342 -108108.2827 300.9673 -160477.6168 -107737.6672 300.3826 142.0497 165.3951 767388.6720 13.3243 13.7261 PRESSURE: 213160 -99.8789 -127.825 93.4194 -169.207 -244.695 -133.418 11.6882 -109.914 22.6902 GPRESSURE: 213160 -79.6984 2.99912 148.201 -193.455 -206.72 -197.594 129.298 -123.938 27.1377 PRESSAVG: 213160 14.3403 4.63786 29.6509 -25.2629 -2.99759 -97.1049 -29.9332 -37.0072 -16.0059 GPRESSAVG: 213160 10.7882 -4.50344 31.9519 -16.6638 -5.24061 -100.696 -35.4764 -31.9363 -12.7416 TIMING: 213160 CPU: 674.34, 0.00314305/step Wall: 674.34, 0.00314304/step, 0.250431 hours remaining, 239.726562 MB of memory in use. ENERGY: 213160 4020.6298 20535.0260 14799.6739 246.9567 -202817.6772 3139.2082 109.6985 0.0000 51872.9278 -108093.5563 298.1144 -159966.4841 -107732.5408 298.8713 -107.2947 -86.4269 768988.8225 -1.5544 -2.3980 PRESSURE: 213200 -11.7615 -133.712 229.058 -176.592 -132.143 -9.84108 188.128 -128.421 -25.6333 GPRESSURE: 213200 16.5602 -143.379 232.709 -216.561 -63.6854 -81.0583 74.1611 -91.0819 -59.8899 PRESSAVG: 213200 43.6576 12.5036 78.7324 -27.3486 1.08882 7.56031 16.8708 -51.3999 2.18417 GPRESSAVG: 213200 48.7826 18.2317 74.2835 -38.6549 -0.285831 12.144 18.0462 -52.4511 -0.0384541 TIMING: 213200 CPU: 674.463, 0.00308486/step Wall: 674.463, 0.00308486/step, 0.245761 hours remaining, 239.726562 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: 213200 4038.1725 20375.5522 14700.8716 249.4029 -202611.7361 2970.6770 105.4183 0.0000 52061.4665 -108110.1750 299.1980 -160171.6415 -107741.5688 298.6777 -56.5125 -35.6717 768715.2006 15.6435 16.1528 PRESSURE: 213240 -266.707 -47.3168 -305.224 -64.552 -152.804 49.4446 -290.193 -53.2025 -245.903 GPRESSURE: 213240 -262.938 5.03787 -246.905 -162.896 -73.9079 164.894 -275.191 -38.9966 -252.344 PRESSAVG: 213240 123.048 -77.7824 -68.9131 -117.393 -50.5873 157.944 -74.7275 46.1469 34.2662 GPRESSAVG: 213240 110.535 -74.8805 -64.0735 -113.63 -40.8554 162.72 -70.9988 43.0154 35.9262 TIMING: 213240 CPU: 674.586, 0.00307798/step Wall: 674.586, 0.00307798/step, 0.245178 hours remaining, 239.726562 MB of memory in use. ENERGY: 213240 3974.8753 20503.1447 14762.6264 248.7799 -202947.7811 3206.4757 115.0844 0.0000 52041.9832 -108094.8115 299.0860 -160136.7948 -107733.0440 299.3561 -221.8047 -196.3965 767572.7745 35.5756 35.2020 PRESSURE: 213280 227.573 -20.8355 45.7997 -3.94242 176.591 169.152 67.6147 87.3488 -43.0716 GPRESSURE: 213280 221.262 -25.3116 57.945 -72.0886 278.981 160.066 52.3945 -28.1288 -70.2906 PRESSAVG: 213280 -1.48849 -53.1951 15.8821 -51.0131 72.0974 82.1985 22.5584 -16.7107 -1.90607 GPRESSAVG: 213280 8.49989 -52.867 14.0404 -52.7933 62.8983 76.9107 17.9905 -15.8338 -2.04171 TIMING: 213280 CPU: 674.71, 0.00310096/step Wall: 674.71, 0.00310096/step, 0.246974 hours remaining, 239.726562 MB of memory in use. ENERGY: 213280 3986.0246 20542.4191 14761.5137 231.6923 -203022.8307 3215.1545 113.8725 0.0000 52152.6040 -108019.5500 299.7217 -160172.1540 -107658.9483 299.6190 120.3641 143.3174 767760.8437 22.9010 23.1188 PRESSURE: 213320 -135.087 -65.6453 -88.5512 -35.4815 126.981 -91.7382 -15.1105 -103.951 306.884 GPRESSURE: 213320 -83.7687 64.5916 -88.5928 -31.3021 163.365 -100.696 -25.4643 61.8785 301.316 PRESSAVG: 213320 -102.566 -48.1059 -120.576 -21.1685 93.1162 91.8209 -67.3858 34.5456 -57.9411 GPRESSAVG: 213320 -107.402 -43.2419 -120.672 -23.4421 97.0845 87.7798 -59.8647 39.8058 -57.659 TIMING: 213320 CPU: 674.835, 0.00310602/step Wall: 674.835, 0.00310602/step, 0.247343 hours remaining, 239.726562 MB of memory in use. ENERGY: 213320 3915.5837 20443.6487 14812.6361 214.0522 -202939.7215 3105.7642 107.6622 0.0000 52245.6852 -108094.6892 300.2567 -160340.3744 -107734.1934 299.8346 99.5926 126.9707 766730.5733 -22.4638 -22.6587 PRESSURE: 213360 -451.613 52.7508 206.918 70.0356 -40.9077 -116.039 290.575 -122.304 -225.859 GPRESSURE: 213360 -404.868 24.1496 171.592 89.46 -50.0475 -46.3618 182.503 -70.1927 -199.447 PRESSAVG: 213360 -10.9552 -108.884 113.791 -81.5748 46.9359 -7.75943 196.19 -1.79446 23.1447 GPRESSAVG: 213360 -8.75589 -112.2 110.675 -77.2745 43.0369 1.05886 198.959 -3.12935 25.3405 TIMING: 213360 CPU: 674.959, 0.003113/step Wall: 674.959, 0.003113/step, 0.247864 hours remaining, 239.726562 MB of memory in use. ENERGY: 213360 3992.3521 20551.8584 14809.3628 233.3968 -202939.1097 3064.9035 98.1970 0.0000 52015.4773 -108173.5618 298.9337 -160189.0391 -107814.2488 299.1484 -239.4598 -218.1210 767722.3282 19.7085 19.8738 PRESSURE: 213400 -247.282 -153.14 -128.997 -169.359 -197.178 109.754 -23.2068 95.8514 43.2257 GPRESSURE: 213400 -157.776 -188.117 -69.7798 12.68 -147.595 120.919 -103.477 14.1092 -37.5645 PRESSAVG: 213400 -10.6665 22.8816 -84.4015 29.1234 88.727 59.0906 7.90061 49.9864 21.9574 GPRESSAVG: 213400 -12.0772 10.7755 -83.146 37.5893 90.641 50.1178 7.14377 54.2578 21.2783 TIMING: 213400 CPU: 675.083, 0.00309984/step Wall: 675.083, 0.00309984/step, 0.246782 hours remaining, 239.726562 MB of memory in use. ENERGY: 213400 3980.9222 20567.4849 14760.8935 238.6796 -203105.6565 3111.1550 104.1192 0.0000 52074.9157 -108267.4865 299.2753 -160342.4022 -107903.2369 299.2866 -133.7449 -114.3119 766911.5542 33.3393 33.2807 PRESSURE: 213440 -251.599 59.8191 -74.3659 -21.1826 -232.051 -126.883 44.2121 -150.717 -431.566 GPRESSURE: 213440 -229.898 53.4464 -102.825 -82.8778 -280.341 -94.5517 10.0845 -205.364 -335.667 PRESSAVG: 213440 16.0389 56.8654 16.0982 6.94197 8.52596 -84.1964 131.879 -116.973 62.194 GPRESSAVG: 213440 19.2226 50.8705 15.3428 0.999307 7.10458 -78.8339 123.598 -113.749 62.0303 TIMING: 213440 CPU: 675.207, 0.00310163/step Wall: 675.207, 0.00310163/step, 0.24689 hours remaining, 239.726562 MB of memory in use. ENERGY: 213440 3985.3604 20543.0982 14734.8670 247.9554 -203176.8394 3094.0957 116.8879 0.0000 52350.8537 -108103.7210 300.8611 -160454.5748 -107735.7657 299.9124 -305.0722 -281.9687 767326.9053 28.9196 29.4525 PRESSURE: 213480 -126.45 -38.55 -194.528 -160.979 -0.322161 47.3041 -106.198 54.3746 -219.726 GPRESSURE: 213480 -39.1856 55.0728 -76.66 -17.2131 89.7652 32.5948 -44.228 62.0908 -311.976 PRESSAVG: 213480 -72.0984 -2.35195 -124.008 -107.555 36.2142 16.7248 -27.1263 15.3388 -17.1819 GPRESSAVG: 213480 -74.729 0.35844 -117.774 -105.335 41.6748 17.1852 -11.8781 -1.49185 -20.24 TIMING: 213480 CPU: 675.332, 0.00311202/step Wall: 675.332, 0.00311202/step, 0.247682 hours remaining, 239.726562 MB of memory in use. ENERGY: 213480 3982.8558 20510.9199 14742.0695 266.2066 -202704.1359 2831.4885 117.5891 0.0000 52126.4813 -108126.5253 299.5716 -160253.0065 -107760.5256 299.8227 -115.4996 -87.1320 767437.1042 -17.6887 -17.7648 PRESSURE: 213520 -122.729 -47.6906 -82.1811 -134.227 149.731 147.536 -53.5726 178.326 -124.746 GPRESSURE: 213520 -192.914 14.3972 -192.004 -185.257 270.784 139.05 -84.6675 141.905 -103.564 PRESSAVG: 213520 -96.9777 38.6069 -116.731 -77.2009 115.587 56.9637 -43.1031 74.414 -24.9237 GPRESSAVG: 213520 -100.371 52.2077 -118.218 -87.6296 116.133 53.2637 -53.6076 81.7461 -21.9125 TIMING: 213520 CPU: 675.456, 0.00310557/step Wall: 675.456, 0.00310558/step, 0.247135 hours remaining, 239.726562 MB of memory in use. ENERGY: 213520 4012.0516 20513.3387 14743.7087 234.5760 -202763.1115 3036.5444 112.3968 0.0000 51956.9714 -108153.5241 298.5974 -160110.4954 -107801.7976 299.4099 -32.5814 -8.5648 767324.2503 -2.1047 -2.0502 PRESSURE: 213560 -276.841 -87.4239 93.5924 -56.4183 -233.416 -337.759 35.3612 -284.138 87.5285 GPRESSURE: 213560 -188.904 -71.1845 97.9622 11.9556 -232.155 -350.926 -100.792 -209.929 56.8369 PRESSAVG: 213560 -2.38828 -39.2005 14.5319 -65.9822 42.3676 -4.40779 -1.72656 36.6099 -7.72575 GPRESSAVG: 213560 -3.2499 -37.8351 15.2476 -60.7305 36.3151 -3.24524 -7.46584 40.3301 -2.76697 TIMING: 213560 CPU: 675.582, 0.00313958/step Wall: 675.582, 0.00313958/step, 0.249806 hours remaining, 239.726562 MB of memory in use. ENERGY: 213560 3971.2491 20576.6341 14796.9047 236.1345 -202730.4698 2875.2904 108.4483 0.0000 51970.8282 -108194.9805 298.6771 -160165.8087 -107833.4880 298.9999 -140.9097 -121.4073 768010.8083 10.7512 10.0994 PRESSURE: 213600 158.292 144.594 -110.629 251.56 116.957 -205.284 -184.104 -94.9544 26.5213 GPRESSURE: 213600 117.881 9.8105 -138.069 123.292 169.736 -214.972 -281.58 -104.172 73.5714 PRESSAVG: 213600 -41.2594 -41.9453 35.7041 27.8318 42.0843 -73.0328 -30.7078 17.1977 -21.0235 GPRESSAVG: 213600 -41.8887 -45.1261 28.2128 24.3221 45.0947 -70.4459 -26.2832 13.4907 -22.139 TIMING: 213600 CPU: 675.707, 0.0031322/step Wall: 675.707, 0.0031322/step, 0.249184 hours remaining, 239.726562 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: 213600 4061.4637 20479.2896 14758.2235 249.4618 -203180.9669 3246.9891 108.6687 0.0000 52130.1713 -108146.6992 299.5928 -160276.8705 -107800.1601 298.9831 100.5902 120.3959 765978.4156 -6.7329 -6.3110 PRESSURE: 213640 31.1403 -74.6179 328.088 74.3729 134.671 13.7581 275.349 83.1094 267.513 GPRESSURE: 213640 100.046 -71.6493 358.183 139.142 146.282 11.9703 241.979 68.8273 264.431 PRESSAVG: 213640 -19.4985 -23.4298 97.7786 117.336 -7.2541 -34.541 29.9753 53.5127 30.6662 GPRESSAVG: 213640 -11.1432 -21.3258 102.697 122.093 -10.345 -37.1358 25.4969 59.4261 25.7645 TIMING: 213640 CPU: 675.832, 0.00313013/step Wall: 675.832, 0.00313013/step, 0.248985 hours remaining, 239.726562 MB of memory in use. ENERGY: 213640 3947.7554 20529.1279 14651.5800 244.8988 -202958.7233 3327.7937 111.3562 0.0000 51977.7085 -108168.5029 298.7166 -160146.2114 -107802.3829 299.3220 144.4413 170.2529 766117.1820 1.3045 1.4255 PRESSURE: 213680 171.465 125.799 -113.605 193.189 259.592 24.3743 -61.375 51.8995 156.505 GPRESSURE: 213680 165.251 128.149 -38.5355 65.8738 286.363 28.5979 -96.4992 200.842 209.396 PRESSAVG: 213680 -13.0397 1.06481 71.3244 116.58 43.7415 -84.6046 72.2913 -21.6154 -24.7166 GPRESSAVG: 213680 -18.3192 5.31931 74.4415 109.322 42.1839 -79.102 83.3839 -25.8441 -17.7358 TIMING: 213680 CPU: 675.958, 0.0031533/step Wall: 675.958, 0.0031533/step, 0.250793 hours remaining, 239.726562 MB of memory in use. ENERGY: 213680 3917.4308 20521.3018 14685.1836 234.0470 -203278.5291 3362.2180 111.5029 0.0000 52282.1719 -108164.6730 300.4664 -160446.8450 -107791.1122 299.4128 195.8539 220.3367 766519.6449 1.9951 2.0430 PRESSURE: 213720 -30.6486 306.393 100.684 281.812 164.202 -216.8 208.323 -245.087 -230.7 GPRESSURE: 213720 -15.2522 313.111 117.085 270.555 186.384 -227.883 150.355 -255.98 -174.325 PRESSAVG: 213720 -39.2155 -37.1136 -22.7272 -21.3163 9.12833 -7.16159 54.4881 -10.6753 28.4328 GPRESSAVG: 213720 -40.7189 -40.4729 -24.6727 -20.7469 17.9245 -10.9767 45.3747 -8.42561 21.0886 TIMING: 213720 CPU: 676.083, 0.00312298/step Wall: 676.083, 0.00312298/step, 0.248346 hours remaining, 239.726562 MB of memory in use. ENERGY: 213720 4020.1439 20494.7384 14737.6801 252.3798 -203227.7848 3380.4050 109.6469 0.0000 52131.5968 -108101.1939 299.6010 -160232.7906 -107728.4456 299.6348 -32.3822 -1.0641 767435.9896 -0.5515 -0.5686 PRESSURE: 213760 -92.3657 -191.569 -72.104 -274.642 14.6302 110.103 50.9754 33.8484 78.4819 GPRESSURE: 213760 -0.0296327 -177.644 -29.9572 -80.2175 -40.6397 105.41 45.1717 -6.29269 112.396 PRESSAVG: 213760 -133.006 42.0267 14.4387 -15.2502 140.864 89.6903 141.195 22.611 12.8365 GPRESSAVG: 213760 -124.694 40.132 15.2066 -15.7743 134.924 92.6875 143.682 16.3906 10.7087 TIMING: 213760 CPU: 676.207, 0.00310079/step Wall: 676.207, 0.00310079/step, 0.246547 hours remaining, 239.726562 MB of memory in use. ENERGY: 213760 3943.6308 20526.3518 14744.6032 227.7847 -202937.6034 3229.2554 117.7569 0.0000 52161.7039 -107986.5166 299.7740 -160148.2205 -107630.1661 299.5434 0.2488 23.9088 767248.5220 6.8981 6.9799 PRESSURE: 213800 -56.3236 5.4024 -164.911 -103.632 -75.9142 251.711 -144.473 207.818 -251.651 GPRESSURE: 213800 -42.8768 -40.7506 -258.546 -31.6627 -15.6161 325.311 58.3946 69.6005 -235.425 PRESSAVG: 213800 -83.8122 34.5026 -17.3229 -58.145 179.527 26.7324 62.5154 -23.9554 22.4768 GPRESSAVG: 213800 -87.5011 28.3513 -24.966 -55.7514 173.692 28.1438 65.8267 -23.1372 32.9849 TIMING: 213800 CPU: 676.331, 0.00309229/step Wall: 676.331, 0.0030923/step, 0.245838 hours remaining, 239.726562 MB of memory in use. ENERGY: 213800 4046.4800 20432.7624 14740.0957 249.1143 -202523.2876 2871.3850 115.7799 0.0000 52127.6597 -107940.0105 299.5784 -160067.6702 -107585.8759 299.9881 -127.9630 -97.9726 767956.3976 39.3972 39.7254 PRESSURE: 213840 -99.0038 -71.6408 -56.5311 -213.442 -304.225 -10.9257 -97.1972 -3.9981 295.012 GPRESSURE: 213840 16.2529 -168.233 -89.7861 -144.002 -349.051 36.2404 -33.8453 58.5337 290.024 PRESSAVG: 213840 -90.0718 -10.8068 -58.3309 -134.346 120.032 129.913 -78.2378 106.448 37.9202 GPRESSAVG: 213840 -86.4149 -12.0224 -52.6333 -123.169 125.233 125.867 -84.2805 110.411 28.6016 TIMING: 213840 CPU: 676.455, 0.00309575/step Wall: 676.455, 0.00309575/step, 0.246078 hours remaining, 239.726562 MB of memory in use. ENERGY: 213840 4012.7837 20532.2355 14775.8220 272.5944 -202963.1134 3295.4923 121.9643 0.0000 52123.2991 -107828.9219 299.5533 -159952.2211 -107463.0074 300.0737 -36.0722 -14.2580 766819.8492 22.6269 22.4731 PRESSURE: 213880 -171.242 -146.942 -13.9857 -289.901 -180.789 -269.352 -41.9726 -178.92 -128.361 GPRESSURE: 213880 -136.381 -101.945 -83.2194 -250.228 -131.604 -283.355 -92.6886 -80.7629 -143.504 PRESSAVG: 213880 -27.8895 36.0111 24.0275 -115.566 109.307 -90.6989 -21.9146 -33.8154 -36.5971 GPRESSAVG: 213880 -37.0773 40.9607 27.6094 -129.477 111.572 -87.041 -22.6514 -39.5848 -31.0436 TIMING: 213880 CPU: 676.579, 0.00311493/step Wall: 676.579, 0.00311493/step, 0.247568 hours remaining, 239.726562 MB of memory in use. ENERGY: 213880 3959.7961 20436.0731 14706.9495 226.7366 -202654.7416 3165.1304 123.6503 0.0000 52137.4139 -107898.9917 299.6344 -160036.4056 -107545.8667 300.5060 -160.1307 -137.1630 767165.1538 14.9400 14.4837 PRESSURE: 213920 325.599 95.1182 22.9054 15.9087 38.9594 47.5119 18.068 43.9481 294.579 GPRESSURE: 213920 412.124 105.937 61.172 -29.9597 80.7505 86.3132 -9.11591 -36.8442 230.02 PRESSAVG: 213920 72.7462 24.6293 -78.4335 -82.1938 -71.296 -77.6317 -83.3868 -34.2415 30.1348 GPRESSAVG: 213920 77.1135 27.2324 -80.8851 -77.6021 -72.4975 -81.1063 -88.1312 -34.2241 28.7403 TIMING: 213920 CPU: 676.703, 0.0031063/step Wall: 676.703, 0.0031063/step, 0.246847 hours remaining, 239.726562 MB of memory in use. ENERGY: 213920 3918.3559 20637.6444 14711.9542 219.8521 -203041.6007 3267.5836 118.3023 0.0000 52266.7543 -107901.1540 300.3778 -160167.9083 -107538.9876 300.2645 219.7124 240.9649 766693.8924 10.5283 11.1188 PRESSURE: 213960 188.757 -8.2207 43.2335 15.758 131.073 -59.1376 39.6744 -116.678 -376.145 GPRESSURE: 213960 70.6095 -11.6496 111.116 77.5558 161.884 -28.9473 104.544 -113.787 -216.828 PRESSAVG: 213960 -105.005 74.0985 6.65462 45.0277 20.5589 -73.7704 -1.88629 -110.786 20.6395 GPRESSAVG: 213960 -104.827 66.9308 -0.60652 46.6486 21.301 -69.3676 9.43191 -104.098 19.6673 TIMING: 213960 CPU: 676.827, 0.00307707/step Wall: 676.827, 0.00307707/step, 0.244491 hours remaining, 239.726562 MB of memory in use. ENERGY: 213960 3930.6720 20640.4711 14703.7505 249.9088 -202808.1634 3053.0976 112.9869 0.0000 52178.8506 -107938.4259 299.8726 -160117.2766 -107571.1059 299.8861 -18.7715 5.2216 767268.6194 -21.2687 -21.2864 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: 214000 13.1923 52.0654 123.596 118.288 -133.04 -71.4129 145.684 -160.242 -227.497 GPRESSURE: 214000 121.54 -65.4443 39.2712 110.495 -181.477 -74.7046 -51.7377 -65.2688 -201.692 PRESSAVG: 214000 29.5148 -105.11 0.833829 -51.3901 59.5257 70.196 14.6418 2.21694 35.4383 GPRESSAVG: 214000 33.5721 -101.575 4.27796 -50.2653 55.2005 64.6737 9.82252 2.82646 36.8621 TIMING: 214000 CPU: 677.029, 0.00505816/step Wall: 677.029, 0.00505816/step, 0.401843 hours remaining, 239.726562 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: 214000 3926.5813 20382.6493 14780.9667 231.1370 -202711.3348 3113.2361 114.8752 0.0000 52262.3000 -107899.5891 300.3522 -160161.8891 -107524.7516 299.6924 -115.7815 -87.2097 767723.9603 41.4929 41.8783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 214000 PRESSURE: 214040 274.917 -205.271 -85.4508 -139.304 -34.5869 -125.924 -67.8128 -193.871 256.566 GPRESSURE: 214040 285.984 -171.339 -177.987 -152.231 45.4643 -94.3132 83.2376 -66.7749 244.096 PRESSAVG: 214040 109.515 -90.9709 4.77882 -16.5716 -6.56515 6.93315 19.5251 -77.8036 1.11684 GPRESSAVG: 214040 106.137 -98.4686 9.4385 -21.5981 -4.57299 5.97456 21.4062 -73.3625 2.74188 TIMING: 214040 CPU: 677.182, 0.0038331/step Wall: 677.182, 0.0038331/step, 0.304476 hours remaining, 239.726562 MB of memory in use. ENERGY: 214040 3882.7337 20491.1887 14779.2853 248.3502 -202587.2689 2811.6413 112.6358 0.0000 52255.8713 -108005.5625 300.3152 -160261.4338 -107644.9965 299.6653 165.6321 191.8482 767452.2901 34.6888 34.7685 PRESSURE: 214080 -175.676 -43.6754 277.329 -31.2692 -203.538 25.8272 238.139 -63.9129 34.8703 GPRESSURE: 214080 -93.4603 26.6791 307.909 -27.9174 -181.785 -43.5692 259.385 -145.624 2.72958 PRESSAVG: 214080 24.8905 -24.3977 -22.5319 9.19758 -42.2663 97.6976 -25.7279 28.7197 -54.4347 GPRESSAVG: 214080 30.0959 -19.1694 -25.5014 17.4385 -44.3991 99.7398 -26.6577 25.7936 -57.4662 TIMING: 214080 CPU: 677.306, 0.00309736/step Wall: 677.306, 0.00309736/step, 0.245999 hours remaining, 239.726562 MB of memory in use. ENERGY: 214080 3913.4570 20614.3687 14682.4656 253.6639 -202697.0505 2926.0505 113.1717 0.0000 52174.7628 -108019.1105 299.8491 -160193.8732 -107642.5175 299.7126 -114.7814 -90.8386 768345.7328 -23.9368 -23.9231 PRESSURE: 214120 -113.881 -301.177 -120.374 -279.272 -96.2204 17.8125 -189.397 -48.2782 304.062 GPRESSURE: 214120 -70.3052 -284.969 -136.399 -245.928 -80.5803 141.059 -110.535 -96.5737 329.563 PRESSAVG: 214120 62.5805 -102.727 79.1314 -88.718 -27.9566 -4.3197 15.696 -79.3859 -34.144 GPRESSAVG: 214120 54.2063 -100.75 86.605 -97.1386 -18.5372 -1.28701 16.6402 -93.4672 -34.6202 TIMING: 214120 CPU: 677.43, 0.00308989/step Wall: 677.43, 0.00308989/step, 0.245372 hours remaining, 239.726562 MB of memory in use. ENERGY: 214120 3943.7791 20473.9284 14754.2386 256.1390 -202975.7615 3246.9788 111.2115 0.0000 52157.0529 -108032.4332 299.7473 -160189.4861 -107671.2428 299.3298 31.3202 59.5593 766756.4338 0.1600 0.3496 PRESSURE: 214160 -117.865 5.04186 87.909 40.5914 33.431 134.198 14.2189 160.169 26.35 GPRESSURE: 214160 -71.3973 163.352 53.912 49.1713 87.6979 96.3654 46.72 145.772 12.3402 PRESSAVG: 214160 29.9597 -105.164 121.236 -72.6272 -53.745 -60.114 34.604 -87.9113 -23.9906 GPRESSAVG: 214160 35.9631 -95.0593 119.666 -77.72 -64.4156 -68.106 31.9215 -71.9871 -19.9381 TIMING: 214160 CPU: 677.554, 0.00311496/step Wall: 677.554, 0.00311496/step, 0.247328 hours remaining, 239.726562 MB of memory in use. ENERGY: 214160 4017.0009 20406.0322 14702.5470 218.3014 -202970.6974 3289.9307 113.9628 0.0000 52190.3417 -108032.5807 299.9386 -160222.9224 -107662.6960 299.5372 -19.3614 9.5469 766912.6815 -15.9253 -16.1302 PRESSURE: 214200 141.351 -71.7244 -132.784 -81.8785 2.45066 -215.182 -184.492 -161.858 -242.847 GPRESSURE: 214200 151.832 -138.434 -115.976 -66.3643 21.1227 -141.974 -220.02 -244.241 -188.684 PRESSAVG: 214200 58.694 56.6341 -3.08565 69.7553 -59.8099 -168.197 -55.6325 -110.947 -2.17092 GPRESSAVG: 214200 57.1124 48.622 -12.1594 73.5053 -55.7455 -166.69 -52.2796 -122.325 -6.96161 TIMING: 214200 CPU: 677.678, 0.00310285/step Wall: 677.678, 0.00310286/step, 0.246332 hours remaining, 239.726562 MB of memory in use. ENERGY: 214200 4042.4888 20478.6986 14746.6368 248.4862 -203333.4936 3263.8584 124.2384 0.0000 52422.8803 -108006.2062 301.2750 -160429.0864 -107644.1301 299.9149 -33.0152 -5.2433 767161.3176 -1.0956 -1.8649 PRESSURE: 214240 128.855 231.25 49.0382 188.538 -155.578 190.65 9.87921 257.654 -60.1017 GPRESSURE: 214240 85.2842 326.995 74.203 158.917 -121.525 243.937 23.1327 170.825 31.2826 PRESSAVG: 214240 107.58 5.85448 -32.0045 -23.9808 -5.30161 -28.2359 -75.5676 25.6316 -35.7401 GPRESSAVG: 214240 103.1 15.2562 -21.2638 -18.257 -7.18852 -21.9491 -78.9233 18.4331 -29.216 TIMING: 214240 CPU: 677.804, 0.00313262/step Wall: 677.804, 0.00313262/step, 0.24866 hours remaining, 239.726562 MB of memory in use. ENERGY: 214240 4050.8602 20668.9864 14741.7058 245.6860 -202770.9245 2908.0672 123.0883 0.0000 52139.8203 -107892.7104 299.6483 -160032.5307 -107524.7952 300.2346 -28.9415 -1.6528 766936.5820 22.1795 22.2318 PRESSURE: 214280 -131.109 73.155 -151.109 40.866 311.295 -155.279 -190.442 -36.0236 410.64 GPRESSURE: 214280 -144.725 70.8401 -132.233 3.34086 390.933 -113.232 -132.019 -4.72755 412.88 PRESSAVG: 214280 13.0374 148.596 -27.1825 109.534 -28.4466 -50.5441 -64.9718 42.7712 28.6011 GPRESSAVG: 214280 14.7547 141.884 -27.9035 107.448 -25.9685 -55.9771 -61.9122 59.2438 24.2391 TIMING: 214280 CPU: 677.929, 0.00313205/step Wall: 677.929, 0.00313205/step, 0.24858 hours remaining, 239.726562 MB of memory in use. ENERGY: 214280 3929.6893 20699.1120 14780.4729 233.7912 -202886.6429 3138.3532 115.7241 0.0000 52065.7210 -107923.7792 299.2224 -159989.5003 -107568.4222 299.5823 196.9419 219.6959 766498.2186 4.3973 4.3418 PRESSURE: 214320 -140.14 158.14 -146.185 94.3964 -157.376 -101.793 -129.405 -3.29165 -57.938 GPRESSURE: 214320 -107.719 250.645 -151.244 12.4564 -118.935 -166.11 -148.616 177.439 -43.9635 PRESSAVG: 214320 -134.85 137.702 13.188 96.9947 67.7456 -47.7708 -5.3635 69.8505 -13.7588 GPRESSAVG: 214320 -125.407 134.326 8.72882 97.7475 59.3258 -51.051 -10.5149 73.9554 -14.7454 TIMING: 214320 CPU: 678.054, 0.00311765/step Wall: 678.054, 0.00311765/step, 0.247403 hours remaining, 239.726562 MB of memory in use. ENERGY: 214320 4052.9944 20691.9565 14839.1232 247.9903 -202626.7721 2945.6260 108.6233 0.0000 51796.6606 -107943.7978 297.6761 -159740.4584 -107593.5977 299.2987 -118.4845 -90.2057 767071.7021 -26.9545 -26.9422 PRESSURE: 214360 -268.351 163.714 -25.4747 98.811 -158.707 139.303 67.4877 224.257 -308.255 GPRESSURE: 214360 -275.202 164.012 -109.2 134.541 -88.8922 153.596 56.3161 160.229 -305.198 PRESSAVG: 214360 -3.53338 43.9655 -83.061 -24.7601 34.9246 46.9935 -41.171 146.265 30.1178 GPRESSAVG: 214360 -12.419 46.5573 -78.1814 -18.2732 44.2516 45.3276 -38.4282 142.219 28.9148 TIMING: 214360 CPU: 678.177, 0.00309442/step Wall: 678.177, 0.00309441/step, 0.245524 hours remaining, 239.726562 MB of memory in use. ENERGY: 214360 3983.7410 20561.4377 14862.9974 258.3448 -202906.2412 3062.7528 122.1043 0.0000 52085.8343 -107969.0289 299.3380 -160054.8632 -107608.5970 298.8353 -245.1044 -223.0974 767257.9264 20.5030 20.2491 PRESSURE: 214400 331.257 42.7347 -114.173 -10.4651 -33.0372 23.6464 -16.363 93.7467 -80.535 GPRESSURE: 214400 321.063 48.5963 -99.2377 37.03 8.67406 137.982 -100.981 50.2417 -29.39 PRESSAVG: 214400 80.008 139.539 -121.008 81.1081 -53.5063 -22.7048 -4.30692 56.4018 -10.1458 GPRESSAVG: 214400 74.3196 136.733 -127.785 75.8087 -54.159 -15.7331 -5.28403 61.6307 -4.58299 TIMING: 214400 CPU: 678.301, 0.00309226/step Wall: 678.301, 0.00309226/step, 0.245319 hours remaining, 239.726562 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: 214400 4037.5351 20412.6699 14836.2767 244.4735 -203090.0583 3252.2183 125.9262 0.0000 52323.8099 -107857.1487 300.7057 -160180.9586 -107490.4159 299.7472 72.5615 100.1158 766247.7147 5.4519 5.1925 PRESSURE: 214440 -19.9478 53.5381 -127.952 15.1318 35.967 30.2107 -68.1361 69.7066 -154.986 GPRESSURE: 214440 -26.549 -5.14797 -137.68 159.911 96.2697 18.4663 -6.51231 82.6837 -147.218 PRESSAVG: 214440 55.32 110.154 -77.1926 69.4057 -45.4808 19.6019 -0.81146 62.1798 -7.88436 GPRESSAVG: 214440 63.608 117.651 -76.5723 66.2027 -45.7656 13.389 10.1902 56.5656 -14.5841 TIMING: 214440 CPU: 678.425, 0.00309313/step Wall: 678.425, 0.00309313/step, 0.245354 hours remaining, 239.726562 MB of memory in use. ENERGY: 214440 4002.8102 20555.6314 14758.3794 243.5213 -202721.5934 3125.0049 106.4766 0.0000 52163.7071 -107766.0624 299.7855 -159929.7695 -107401.5085 299.8790 -46.3222 -25.8323 767484.3512 0.6516 1.0861 PRESSURE: 214480 44.1473 -250.471 130.029 -272.789 -426.629 -256.243 162.795 -202.537 -290.584 GPRESSURE: 214480 -12.9575 -385.005 199.743 -311.348 -345.879 -251.488 78.0404 -227.816 -223.988 PRESSAVG: 214480 -5.47278 47.0403 -30.7759 13.9075 2.93496 23.6869 27.0717 66.8842 38.2174 GPRESSAVG: 214480 -6.36478 31.0424 -33.1158 15.4773 2.57561 25.2536 16.8288 65.5167 40.0116 TIMING: 214480 CPU: 678.549, 0.00309489/step Wall: 678.549, 0.00309488/step, 0.245458 hours remaining, 239.726562 MB of memory in use. ENERGY: 214480 3996.0732 20656.9330 14734.7280 241.6400 -202156.1114 2676.6518 103.9157 0.0000 52074.8525 -107671.3172 299.2749 -159746.1697 -107307.6079 300.0226 -224.3554 -194.2746 769186.1510 11.8932 12.0741 PRESSURE: 214520 -147.985 123.635 -44.577 113.514 -374.611 31.2725 -96.9326 29.9826 -148.282 GPRESSURE: 214520 -119.709 143.524 -70.6147 172.389 -373.245 119.394 -60.635 45.7678 -97.5398 PRESSAVG: 214520 -66.5985 42.3671 35.0157 26.5131 -75.2834 -71.2009 17.7102 -35.2778 -73.8183 GPRESSAVG: 214520 -62.5236 52.0533 38.9988 25.6581 -81.0999 -63.5617 16.4962 -37.1192 -71.7513 TIMING: 214520 CPU: 678.672, 0.00309334/step Wall: 678.672, 0.00309334/step, 0.245302 hours remaining, 239.726562 MB of memory in use. ENERGY: 214520 3951.8176 20533.7592 14769.7101 249.5022 -202276.9649 2718.3943 115.5040 0.0000 52244.9632 -107693.3142 300.2525 -159938.2775 -107326.5853 299.4156 -223.6263 -196.8313 769101.4857 -71.9000 -71.7916 PRESSURE: 214560 86.938 176.713 103.509 148.292 -166.019 106.311 93.2212 60.2158 -127.325 GPRESSURE: 214560 85.9138 96.0367 159.838 134.429 -114.287 131.675 -24.25 108.299 -109.717 PRESSAVG: 214560 62.6727 46.5498 79.7568 30.993 -11.3902 27.2164 41.5342 -10.3711 10.1789 GPRESSAVG: 214560 58.4945 45.3585 80.9574 28.5423 -4.32587 27.1146 41.9848 -13.4462 6.59558 TIMING: 214560 CPU: 678.796, 0.0030871/step Wall: 678.796, 0.0030871/step, 0.244773 hours remaining, 239.726562 MB of memory in use. ENERGY: 214560 4044.7242 20531.7967 14794.0890 233.3633 -202766.1200 3079.7635 113.8909 0.0000 52300.0489 -107668.4435 300.5691 -159968.4924 -107306.3215 300.3433 -68.8022 -46.0302 767520.1086 20.4871 20.2547 PRESSURE: 214600 -129.005 47.5955 -335.702 -18.2851 -308.842 -25.542 -248.177 -131.023 -409.695 GPRESSURE: 214600 -133.15 -18.977 -306.579 44.7195 -261.733 21.9716 -156.423 -75.2786 -380.067 PRESSAVG: 214600 -34.4631 34.0492 25.2887 -11.4358 -42.2191 55.9838 61.473 -17.3372 17.4754 GPRESSAVG: 214600 -38.1054 30.4123 19.8675 -3.32265 -43.876 54.6712 67.6972 -12.823 23.7597 TIMING: 214600 CPU: 678.92, 0.00310656/step Wall: 678.92, 0.00310656/step, 0.246281 hours remaining, 239.726562 MB of memory in use. ENERGY: 214600 4006.5437 20601.9736 14778.2743 231.6780 -202348.0509 2650.7667 111.7197 0.0000 52275.1516 -107691.9432 300.4260 -159967.0948 -107323.2924 300.1448 -282.5141 -258.3162 767885.3357 -19.7356 -19.4072 PRESSURE: 214640 -102.952 -60.1373 34.7807 -128.245 168.194 333.773 148.246 215.305 220.08 GPRESSURE: 214640 -86.5416 -107.698 10.2849 -158.906 279.63 273.126 241.372 85.0897 153.994 PRESSAVG: 214640 -57.0256 75.4954 -157.742 -0.432736 99.0627 40.6484 -48.3578 -63.2927 -26.0436 GPRESSAVG: 214640 -53.3386 82.586 -163.26 -2.49932 96.3155 41.1508 -52.1454 -59.1599 -28.2336 TIMING: 214640 CPU: 679.044, 0.0030986/step Wall: 679.044, 0.0030986/step, 0.245615 hours remaining, 239.726562 MB of memory in use. ENERGY: 214640 3934.2202 20550.6924 14815.2561 252.9253 -202862.0553 3177.9738 110.5497 0.0000 52235.2067 -107785.2312 300.1965 -160020.4380 -107432.9653 299.8408 95.1075 115.6941 766443.7576 5.3312 4.9145 PRESSURE: 214680 166.968 364.278 60.754 347.26 275.12 -61.4386 194.974 -173.117 -164.45 GPRESSURE: 214680 236.914 311.496 108.215 335.102 200.38 -56.5832 124.935 -97.5527 -95.6867 PRESSAVG: 214680 -79.0384 41.1184 -106.938 -5.12871 39.9824 93.0756 20.5021 -30.965 -25.2384 GPRESSAVG: 214680 -73.6721 33.2221 -99.8192 -12.7272 37.7912 87.7732 12.1412 -37.5433 -27.6845 TIMING: 214680 CPU: 679.168, 0.00309038/step Wall: 679.168, 0.00309038/step, 0.244929 hours remaining, 239.726562 MB of memory in use. ENERGY: 214680 3967.6341 20429.0390 14821.6029 260.3926 -202532.2287 2999.1840 118.1818 0.0000 52201.1583 -107735.0359 300.0008 -159936.1942 -107379.6684 299.2294 92.5459 113.8692 767610.1995 -21.4315 -21.1885 PRESSURE: 214720 -257.635 -211.559 -79.6256 -209.85 -274.202 295.192 -37.6367 252.44 5.41861 GPRESSURE: 214720 -286.703 -95.4595 -85.2978 -66.4344 -173.322 307.214 28.9943 189.541 8.08987 PRESSAVG: 214720 29.4337 -17.1575 -72.4856 -23.2537 22.93 57.2563 17.9869 -17.8128 71.213 GPRESSAVG: 214720 23.4532 -5.72308 -73.7879 -16.761 24.3236 60.0215 25.7328 -14.7832 75.019 TIMING: 214720 CPU: 679.291, 0.00309301/step Wall: 679.291, 0.00309301/step, 0.245104 hours remaining, 239.726562 MB of memory in use. ENERGY: 214720 3962.3887 20448.2162 14808.3135 238.6321 -202923.6932 3227.7611 121.2318 0.0000 52317.6084 -107799.5415 300.6700 -160117.1499 -107422.6926 299.8064 -175.4729 -150.6450 766869.4149 41.1922 40.9319 PRESSURE: 214760 -183.946 -108.157 139.602 -110.167 -582.139 -64.4547 38.4257 -46.5574 -38.0764 GPRESSURE: 214760 -168.438 -189.062 96.0762 -116.584 -421.079 -191.013 -56.1186 24.6513 -134.711 PRESSAVG: 214760 -34.2618 -71.3755 35.5015 -70.6873 -74.7824 38.261 2.43233 32.7752 0.806059 GPRESSAVG: 214760 -29.2492 -78.9734 38.0204 -73.3207 -74.2034 37.1185 -6.98809 31.7001 -4.632 TIMING: 214760 CPU: 679.415, 0.003082/step Wall: 679.415, 0.003082/step, 0.244197 hours remaining, 239.726562 MB of memory in use. ENERGY: 214760 4046.6325 20504.7326 14885.6057 265.2903 -202655.9604 2814.6880 127.7356 0.0000 52337.2220 -107674.0537 300.7827 -160011.2757 -107308.0562 300.5119 -268.0537 -241.4095 766989.1767 -36.0794 -36.0282 PRESSURE: 214800 -94.4282 122.098 272.739 94.6388 29.2509 -61.9677 161.084 -47.5777 143.172 GPRESSURE: 214800 -41.0176 173.753 308.975 27.7689 63.3889 -137.434 138.611 105.79 95.4571 PRESSAVG: 214800 -17.0872 80.0443 99.1939 66.0076 -30.9276 11.9139 -12.4519 33.401 17.2257 GPRESSAVG: 214800 -20.1816 81.0679 93.5418 63.3692 -31.2497 13.3794 -9.08265 39.3661 21.4848 TIMING: 214800 CPU: 679.538, 0.00308186/step Wall: 679.538, 0.00308186/step, 0.244152 hours remaining, 239.726562 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: 214800 3946.4151 20750.0059 14758.5480 252.5749 -202308.3553 2645.4735 111.9141 0.0000 52183.2422 -107660.1816 299.8978 -159843.4238 -107302.6315 300.1480 25.9984 39.2762 767751.6273 -10.2630 -9.9822 PRESSURE: 214840 -61.3496 212.058 -59.8285 228.095 -374.602 -65.2504 -140.158 -1.52806 -221.456 GPRESSURE: 214840 -70.3089 80.8669 -99.7734 206.606 -271.223 -128.589 -259.079 12.6695 -229.086 PRESSAVG: 214840 26.2231 101.963 63.742 99.1715 -58.3488 -123.362 -29.2969 -82.2712 -9.42737 GPRESSAVG: 214840 29.6734 97.5396 65.7967 98.2539 -63.6175 -128.82 -27.1932 -84.0549 -8.20361 TIMING: 214840 CPU: 679.661, 0.00307938/step Wall: 679.661, 0.00307938/step, 0.243921 hours remaining, 239.726562 MB of memory in use. ENERGY: 214840 3982.7066 20699.3805 14731.5922 282.2121 -202416.3713 2829.0764 110.2323 0.0000 52045.4258 -107735.7454 299.1058 -159781.1712 -107373.8826 299.7859 -219.1361 -190.2062 767240.7347 -13.8510 -14.0492 PRESSURE: 214880 -66.0567 -104.454 136.079 -103.003 232.706 -100.92 114.908 -28.5795 -263.824 GPRESSURE: 214880 -21.3344 11.5947 224.457 23.5595 187.721 57.6224 229.089 22.2139 -193.199 PRESSAVG: 214880 0.227014 -41.7231 -9.12148 -24.9081 -150.869 62.869 -60.6438 106.229 43.2998 GPRESSAVG: 214880 -1.18387 -40.7054 -2.23974 -23.0777 -148.967 73.4907 -67.4518 98.4222 42.9895 TIMING: 214880 CPU: 679.785, 0.00310054/step Wall: 679.785, 0.00310054/step, 0.245563 hours remaining, 239.726562 MB of memory in use. ENERGY: 214880 3912.2941 20657.6424 14761.1396 242.1549 -202436.6963 2785.7741 114.0928 0.0000 52216.5531 -107747.0453 300.0892 -159963.5984 -107371.7655 298.9504 -32.3914 -8.9376 767505.9370 -35.7807 -35.7206 PRESSURE: 214920 -158.209 114.079 45.1893 83.9087 164.558 48.7099 143.271 129.032 231.74 GPRESSURE: 214920 -233.399 152.564 102.713 38.3547 265.491 13.2573 169.07 35.4935 280.396 PRESSAVG: 214920 -42.8183 76.1261 25.1209 57.1842 126.805 -86.4793 70.7304 2.6095 -13.9677 GPRESSAVG: 214920 -42.9925 70.6137 20.9016 67.195 128.282 -92.6835 82.502 7.96983 -17.0005 TIMING: 214920 CPU: 679.91, 0.00310963/step Wall: 679.91, 0.00310963/step, 0.246248 hours remaining, 239.726562 MB of memory in use. ENERGY: 214920 4026.0335 20522.3934 14756.5951 247.3693 -202454.1809 2881.5425 111.4271 0.0000 52162.5430 -107746.2771 299.7789 -159908.8200 -107381.9954 299.9938 79.3628 104.1626 766768.9950 23.3395 22.7630 PRESSURE: 214960 -277.729 14.4512 -244.978 -38.0064 -132.872 7.12989 -130.216 96.112 -225.039 GPRESSURE: 214960 -227.542 -39.4719 -285.784 -128.723 -189.373 -51.0619 -116.113 156.136 -151.261 PRESSAVG: 214960 -124.041 11.4258 -166.714 -26.8371 101.547 -110.759 -59.3385 -29.7617 -53.5512 GPRESSAVG: 214960 -123.941 13.1234 -165.487 -41.0102 102.595 -103.119 -66.5061 -29.7616 -53.5943 TIMING: 214960 CPU: 680.034, 0.0031003/step Wall: 680.034, 0.0031003/step, 0.245475 hours remaining, 239.726562 MB of memory in use. ENERGY: 214960 3990.1631 20493.4779 14838.6374 242.8193 -202902.9575 3133.6827 120.3937 0.0000 52253.4007 -107830.3826 300.3010 -160083.7833 -107455.5842 299.0821 -211.8802 -189.3920 768767.1373 -25.3486 -24.9801 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: 215000 -19.0163 -69.298 -169.705 -149.862 209.274 34.7741 -111.272 100.752 -56.2786 GPRESSURE: 215000 28.0426 -31.552 -177.461 -124.499 277.522 -14.8746 -84.9549 135.815 -98.0649 PRESSAVG: 215000 -109.447 13.3986 -134.651 -59.2627 132.765 -6.83198 -52.2318 73.3827 20.3464 GPRESSAVG: 215000 -111.481 26.3654 -144.287 -58.4827 133.454 -10.6049 -47.3226 73.2917 20.5069 TIMING: 215000 CPU: 680.247, 0.0053419/step Wall: 680.247, 0.00534191/step, 0.422901 hours remaining, 239.726562 MB of memory in use. ENERGY: 215000 3987.1581 20607.5074 14737.2872 263.5302 -203013.0653 3314.6176 122.7429 0.0000 52197.9474 -107782.2747 299.9823 -159980.2221 -107419.2611 299.4949 44.6598 69.1665 767472.9141 14.5549 14.1599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 PRESSURE: 215040 174.915 -163.572 298.833 -237.49 183.549 -199.449 308.604 -204.375 -51.5347 GPRESSURE: 215040 205.523 -229.713 228.568 -142.792 214.068 -156.972 247.573 -103.888 -34.9941 PRESSAVG: 215040 -23.6995 41.4594 43.4022 -38.0772 14.8634 -64.6525 78.6794 -20.8486 -5.0001 GPRESSAVG: 215040 -27.5623 24.5182 56.5524 -28.7521 19.7976 -60.2031 72.4419 -27.3486 -5.91639 TIMING: 215040 CPU: 680.386, 0.00345953/step Wall: 680.386, 0.00345953/step, 0.273841 hours remaining, 239.726562 MB of memory in use. ENERGY: 215040 3966.0447 20707.7095 14752.3915 257.3521 -203095.0491 3386.1189 119.9868 0.0000 52151.3827 -107754.0630 299.7147 -159905.4457 -107395.0485 300.0153 102.3098 128.1991 767254.1261 -4.6121 -4.5604 PRESSURE: 215080 -207.266 239.714 36.8827 235.142 -109.384 14.6276 -32.078 -86.5575 -56.9402 GPRESSURE: 215080 -155.415 217.472 68.8103 340.527 -113.107 -65.7277 -88.358 -197.787 -40.3635 PRESSAVG: 215080 -63.7738 -9.96227 -30.7354 -41.2268 63.494 -86.893 -63.3527 -147.029 -14.1607 GPRESSAVG: 215080 -61.9448 -10.9337 -36.0475 -39.2017 59.401 -98.2796 -65.9375 -134.669 -11.3625 TIMING: 215080 CPU: 680.509, 0.00308461/step Wall: 680.509, 0.00308461/step, 0.24413 hours remaining, 239.726562 MB of memory in use. ENERGY: 215080 3972.0101 20779.9629 14718.4173 237.4272 -202741.0404 2983.9173 118.6951 0.0000 52254.7522 -107675.8583 300.3088 -159930.6105 -107314.2707 300.2095 -124.5300 -102.9619 767942.4075 -4.8135 -4.6354 PRESSURE: 215120 140.375 -87.1313 102.706 -70.0534 -148.341 96.5653 8.32995 -32.3368 42.1904 GPRESSURE: 215120 120.081 -70.997 92.7343 20.3046 -113.94 74.1017 -41.7866 -18.6885 108.459 PRESSAVG: 215120 -57.0327 50.7111 74.2326 56.7287 57.4377 61.3193 -11.2009 -53.5516 -51.1682 GPRESSAVG: 215120 -54.0994 57.6954 76.4649 51.2767 60.6916 67.8744 -4.41959 -61.6212 -57.5491 TIMING: 215120 CPU: 680.633, 0.00309619/step Wall: 680.633, 0.00309619/step, 0.245012 hours remaining, 239.726562 MB of memory in use. ENERGY: 215120 3966.4188 20680.4653 14732.6332 253.5645 -202626.4093 3047.8376 117.6917 0.0000 52194.7159 -107633.0823 299.9637 -159827.7982 -107273.6769 299.6535 11.4083 38.2002 767667.0379 -16.9211 -16.9857 PRESSURE: 215160 -172.018 61.8467 188.97 59.3242 -69.0434 80.8834 119.306 21.0598 -186.871 GPRESSURE: 215160 -56.1297 41.2134 154.71 32.517 -103.381 204.591 197.04 -4.91943 -190.579 PRESSAVG: 215160 30.6231 -42.6191 111.746 -27.5029 107.073 94.0813 24.4556 -0.710737 2.51194 GPRESSAVG: 215160 33.3802 -45.5352 107.107 -26.5813 97.2998 93.4711 15.0946 6.67375 9.20486 TIMING: 215160 CPU: 680.756, 0.00308124/step Wall: 680.756, 0.00308124/step, 0.243795 hours remaining, 239.726562 MB of memory in use. ENERGY: 215160 4023.0280 20642.9821 14723.9183 248.8044 -202293.1872 2653.0171 126.7633 0.0000 52253.7316 -107620.9424 300.3029 -159874.6740 -107263.0227 299.6717 -142.6444 -116.6964 767225.4421 46.7360 46.6283 PRESSURE: 215200 34.4335 -47.3822 141.219 -44.0483 -374.524 48.7189 141.7 50.2035 -442.557 GPRESSURE: 215200 -84.8196 -45.7827 237.741 7.82825 -308.526 80.9217 27.293 13.1013 -329.112 PRESSAVG: 215200 38.2854 -20.7233 80.3268 -21.8132 -0.116783 37.3368 40.9339 21.6083 -32.6129 GPRESSAVG: 215200 37.0843 -18.8656 78.7573 -31.0741 5.33678 35.0114 54.0253 10.2134 -35.6958 TIMING: 215200 CPU: 680.88, 0.00308686/step Wall: 680.88, 0.00308686/step, 0.244205 hours remaining, 239.726562 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: 215200 4056.1527 20795.0570 14802.3715 245.2579 -202621.6567 2880.5794 115.6455 0.0000 52204.5940 -107521.9986 300.0205 -159726.5926 -107153.9839 300.4833 -260.8822 -240.8193 766685.8490 1.8519 2.2417 PRESSURE: 215240 -59.0252 0.399966 -83.9681 -15.8555 -78.31 119.608 -53.4522 130.672 46.5096 GPRESSURE: 215240 71.5235 -25.5827 14.0795 12.4783 -88.6323 171.556 25.8648 -41.1054 17.8625 PRESSAVG: 215240 68.0198 31.5593 -4.82379 18.4251 5.83552 -51.8311 11.2264 -39.2817 31.4142 GPRESSAVG: 215240 69.1867 35.8193 3.44429 28.4334 2.41393 -45.2399 1.78647 -36.9962 34.1486 TIMING: 215240 CPU: 681.003, 0.00307556/step Wall: 681.003, 0.00307556/step, 0.243277 hours remaining, 239.726562 MB of memory in use. ENERGY: 215240 3966.8140 20793.4882 14753.9247 243.1946 -202430.8188 2862.9869 113.8755 0.0000 52068.2868 -107628.2481 299.2372 -159696.5350 -107277.7335 300.5768 -30.2752 0.2512 766100.1838 35.0898 35.2497 PRESSURE: 215280 51.0414 123.328 79.8712 90.1898 203.685 -68.8876 155.315 -76.0271 314.955 GPRESSURE: 215280 37.4882 180.828 81.9923 45.5021 258.094 -88.2391 152.78 -119.785 346.007 PRESSAVG: 215280 -73.0466 89.9306 33.4949 63.3892 77.4086 42.1753 88.6371 43.4018 -14.623 GPRESSAVG: 215280 -76.648 85.1189 30.3845 57.2074 81.2347 31.187 97.792 41.6791 -16.1366 TIMING: 215280 CPU: 681.126, 0.00308752/step Wall: 681.126, 0.00308752/step, 0.244189 hours remaining, 239.726562 MB of memory in use. ENERGY: 215280 3956.2902 20537.9466 14802.0108 256.6199 -202814.7412 3073.9368 117.8323 0.0000 52403.6248 -107666.4798 301.1644 -160070.1045 -107304.3359 300.2185 189.8938 213.8630 765282.5447 -3.4203 -3.8499 PRESSURE: 215320 -144.082 -144.937 -166.54 -131.291 248.695 -169.49 -30.7058 -160.869 251.463 GPRESSURE: 215320 -43.8403 -142.692 -161.181 -53.3251 189.113 -52.0416 29.7009 -226.18 295.976 PRESSAVG: 215320 -146.167 -20.1028 10.2059 -27.8981 67.396 -133.688 126.663 -128.714 119.863 GPRESSAVG: 215320 -141.346 -21.207 10.5583 -23.4827 57.3768 -122.498 124.087 -122.785 126.605 TIMING: 215320 CPU: 681.25, 0.00308713/step Wall: 681.25, 0.00308713/step, 0.244124 hours remaining, 239.726562 MB of memory in use. ENERGY: 215320 3932.4929 20465.6350 14757.3112 249.5058 -202632.9233 2930.6002 105.2693 0.0000 52331.2861 -107860.8229 300.7486 -160192.1090 -107501.4916 300.2666 118.6917 147.0829 765033.9507 13.6972 14.2118 PRESSURE: 215360 155.66 242.456 -309.041 187.659 -329.479 84.7607 -198.551 66.5247 -363.458 GPRESSURE: 215360 61.6654 296.531 -267.845 180.499 -222.946 102.362 -54.3976 77.0439 -297.854 PRESSAVG: 215360 55.7994 25.3476 -171.316 10.6915 42.2581 17.085 -54.9371 18.6459 -48.6766 GPRESSAVG: 215360 47.326 29.3639 -166.8 5.13309 55.1078 12.1878 -55.2463 18.5945 -52.6177 TIMING: 215360 CPU: 681.373, 0.00307746/step Wall: 681.373, 0.00307746/step, 0.243325 hours remaining, 239.726562 MB of memory in use. ENERGY: 215360 3911.4581 20784.4346 14789.3268 256.7681 -202351.7834 2583.3096 121.9096 0.0000 52069.0236 -107835.5530 299.2414 -159904.5766 -107473.2077 299.7690 -179.0923 -153.0449 767263.6101 16.4603 16.6054 PRESSURE: 215400 117.613 66.4784 28.1342 -15.4633 301.551 -246.807 113.987 -259.116 361.77 GPRESSURE: 215400 172.141 93.1179 24.8966 -32.2983 323.384 -242.371 151.817 -211.335 330.749 PRESSAVG: 215400 -10.3484 -13.2989 -124.519 -84.0383 -64.1424 38.056 -28.0873 16.2469 6.32969 GPRESSAVG: 215400 -7.66773 -14.4509 -121.901 -82.8332 -68.8916 31.1841 -33.0861 19.5449 6.65832 TIMING: 215400 CPU: 681.496, 0.00308748/step Wall: 681.496, 0.00308747/step, 0.244082 hours remaining, 239.726562 MB of memory in use. ENERGY: 215400 4053.2066 20621.9477 14764.5216 249.1353 -203008.4252 2941.5451 117.2016 0.0000 52319.1629 -107941.7045 300.6789 -160260.8673 -107586.1674 300.0046 260.3112 275.4250 765789.1577 -22.7204 -23.3003 PRESSURE: 215440 115.934 157.271 -165.941 130.076 273.082 240.455 -133.506 247.031 217.042 GPRESSURE: 215440 202.345 282.792 -77.8378 188.68 148.667 160.713 -98.0149 307.09 329.995 PRESSAVG: 215440 -72.5602 127.137 -15.215 66.8709 1.27926 -20.815 46.2523 -24.7167 6.40281 GPRESSAVG: 215440 -74.1554 122.474 -22.6404 62.5732 2.80792 -8.15574 45.3045 -32.9419 5.71067 TIMING: 215440 CPU: 681.62, 0.00309511/step Wall: 681.62, 0.00309512/step, 0.244652 hours remaining, 239.726562 MB of memory in use. ENERGY: 215440 3915.3770 20528.7806 14749.2861 263.8426 -202895.6513 3091.3347 127.7539 0.0000 52216.4740 -108002.8023 300.0888 -160219.2763 -107642.0762 300.2208 202.0194 227.0026 766098.2028 -21.6260 -21.8789 PRESSURE: 215480 -301.151 64.2736 70.2884 43.1699 -88.9295 -47.8479 60.8461 -45.3356 -64.0303 GPRESSURE: 215480 -366.948 70.5435 -26.1435 117.983 39.3527 14.8327 132.748 -80.2607 -42.9202 PRESSAVG: 215480 -72.4543 51.9661 84.5146 31.5411 222.719 -49.5943 93.526 -33.0324 11.9624 GPRESSAVG: 215480 -71.341 61.1559 82.4667 40.6848 223.281 -57.5681 101.412 -24.5531 10.2113 TIMING: 215480 CPU: 681.743, 0.0030801/step Wall: 681.743, 0.0030801/step, 0.243431 hours remaining, 239.726562 MB of memory in use. ENERGY: 215480 3952.3254 20583.8274 14812.4607 257.3781 -202904.7258 2991.8832 114.6425 0.0000 52093.7947 -108098.4138 299.3838 -160192.2084 -107729.4075 300.0980 -151.3703 -123.5051 766948.9210 54.0758 54.0503 PRESSURE: 215520 6.96344 -223.229 -4.74981 -241.342 4.43257 -88.3402 -24.2242 -128.843 -284.698 GPRESSURE: 215520 42.827 -149.08 43.2292 -274.806 -2.95331 -143.194 9.56691 -29.9734 -233.693 PRESSAVG: 215520 -149.64 42.8625 -13.3889 20.9615 22.6017 -29.1616 -37.3665 -47.3538 7.81342 GPRESSAVG: 215520 -150.717 34.0632 -10.175 18.3952 20.3927 -33.2193 -50.5081 -43.6645 10.5869 TIMING: 215520 CPU: 681.866, 0.00307738/step Wall: 681.866, 0.00307738/step, 0.243181 hours remaining, 239.726562 MB of memory in use. ENERGY: 215520 3988.9512 20594.7919 14738.7506 246.6252 -202547.2900 2847.5809 111.6496 0.0000 51875.7301 -108143.2105 298.1305 -160018.9406 -107774.2150 298.5646 -91.1007 -64.6063 766510.1392 -39.7417 -39.9126 PRESSURE: 215560 72.4613 -0.847192 138.039 -4.56135 -133.627 18.3785 157.516 -27.8298 466.376 GPRESSURE: 215560 57.9651 -57.048 151.618 61.0126 -89.8557 -46.8808 68.7897 -36.6325 488.438 PRESSAVG: 215560 -72.3012 -58.178 31.0864 -64.8376 -54.4975 -13.7797 40.9881 -60.3868 6.31748 GPRESSAVG: 215560 -72.0047 -65.3356 31.2047 -60.2483 -53.5355 -5.14463 49.5452 -70.9505 4.67691 TIMING: 215560 CPU: 681.99, 0.00309626/step Wall: 681.99, 0.00309626/step, 0.244639 hours remaining, 239.726562 MB of memory in use. ENERGY: 215560 3968.5112 20653.1696 14794.5084 266.4864 -202676.1525 2993.4510 114.8583 0.0000 51830.3513 -108054.8163 297.8697 -159885.1676 -107693.0861 298.6420 135.0702 152.1824 766461.6720 -40.1604 -40.2878 PRESSURE: 215600 -73.8585 156.886 114.08 250.945 -257.317 -67.3804 103.844 -96.7919 -341.003 GPRESSURE: 215600 47.0867 153.789 66.1164 126.058 -297.098 48.2627 78.8493 -17.7598 -334.809 PRESSAVG: 215600 36.3709 -36.9591 -13.9194 1.65007 -66.8366 -35.7864 1.88958 -68.3767 -37.3391 GPRESSAVG: 215600 37.3734 -29.7663 -18.3013 -14.7371 -67.145 -40.2911 7.81999 -60.1996 -36.8594 TIMING: 215600 CPU: 682.113, 0.00307735/step Wall: 682.113, 0.00307736/step, 0.243111 hours remaining, 239.726562 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: 215600 3921.9297 20697.4002 14765.8136 236.2630 -202492.4650 2722.2982 115.7883 0.0000 52119.2379 -107913.7340 299.5300 -160032.9720 -107562.1713 298.9494 -224.0593 -194.9402 764983.6071 -22.6016 -22.2103 PRESSURE: 215640 -52.0454 -89.6276 148.698 -9.04548 -254.85 16.9946 112.5 -37.1772 -65.0992 GPRESSURE: 215640 -172.114 -39.9677 152.971 11.9549 -131.767 -54.7446 118.193 -81.6131 -4.66901 PRESSAVG: 215640 115.208 -60.169 -26.1602 36.6173 -25.9282 62.4002 -67.1591 21.9004 -25.3136 GPRESSAVG: 215640 111.727 -50.5898 -15.9014 34.9565 -22.6315 66.3287 -76.3942 19.7855 -28.0973 TIMING: 215640 CPU: 682.237, 0.00309249/step Wall: 682.237, 0.00309249/step, 0.244273 hours remaining, 239.726562 MB of memory in use. ENERGY: 215640 3910.4575 20572.6526 14740.1685 259.1004 -202172.8305 2525.7624 113.0665 0.0000 52109.6563 -107941.9663 299.4749 -160051.6226 -107577.6859 299.4193 -123.9981 -102.8498 764717.7984 21.3221 20.3328 PRESSURE: 215680 -121.703 -43.3207 -87.6949 -18.9597 125.844 107.625 -75.5531 50.3226 -388.209 GPRESSURE: 215680 -36.2512 -81.1256 -71.0298 -110.158 102.273 168.547 -97.3754 153.911 -350.974 PRESSAVG: 215680 -21.4356 -171.358 -0.533207 -119.815 -50.598 187.598 -15.2677 132.188 -14.3357 GPRESSAVG: 215680 -19.3889 -182.295 -12.3509 -105.27 -54.4735 183.634 -11.358 130.249 -13.1731 TIMING: 215680 CPU: 682.36, 0.00308877/step Wall: 682.36, 0.00308877/step, 0.243944 hours remaining, 239.726562 MB of memory in use. ENERGY: 215680 3945.0785 20595.7884 14815.1128 252.5064 -202522.7317 2744.3599 114.5409 0.0000 52188.9916 -107866.3533 299.9309 -160055.3449 -107505.1547 299.2129 -128.0226 -94.9841 765601.6432 -28.7898 -29.0118 PRESSURE: 215720 -243.239 -79.5191 186.058 -67.6945 -66.9515 314.152 135.846 255.852 322.329 GPRESSURE: 215720 -135.353 -149.517 150.473 -7.03272 -95.0318 279.814 105.426 226.415 273.635 PRESSAVG: 215720 49.9134 -27.6979 83.7848 -12.7931 -47.7443 91.0861 79.0145 29.5964 -42.8547 GPRESSAVG: 215720 54.8348 -30.0053 93.0992 -18.795 -48.09 87.9008 87.1726 28.9469 -48.5305 TIMING: 215720 CPU: 682.484, 0.00308084/step Wall: 682.484, 0.00308084/step, 0.243284 hours remaining, 239.726562 MB of memory in use. ENERGY: 215720 3955.2958 20626.2608 14793.4266 220.1327 -203086.5104 2914.7479 114.1704 0.0000 52449.6580 -108012.8182 301.4289 -160462.4762 -107651.0179 299.8730 4.0461 14.4165 765522.9277 -13.5618 -13.9286 PRESSURE: 215760 160.568 -9.25217 5.23848 -54.9704 207.296 25.0949 -47.7625 -80.403 188.42 GPRESSURE: 215760 184.044 -3.91225 -13.5568 29.908 218.771 121.67 20.8207 -88.2964 249.985 PRESSAVG: 215760 -70.8686 68.89 206.42 53.702 -34.3101 146.276 141.855 65.2482 -7.226 GPRESSAVG: 215760 -75.8008 86.2336 193.878 66.7039 -35.7576 150.681 136.792 64.7209 1.49695 TIMING: 215760 CPU: 682.608, 0.00309469/step Wall: 682.608, 0.00309469/step, 0.244343 hours remaining, 239.726562 MB of memory in use. ENERGY: 215760 3912.5285 20585.5330 14772.6745 250.0378 -203338.0408 3233.7342 118.2135 0.0000 52347.1986 -108118.1207 300.8401 -160465.3193 -107744.5794 299.6423 185.4281 217.5999 765302.1894 -37.4682 -36.6872 PRESSURE: 215800 101.553 190.499 284.454 140.755 146.184 162.147 232.955 53.9731 59.4861 GPRESSURE: 215800 129.197 134.01 310.319 80.3433 173.953 125.447 182.399 -46.189 66.1625 PRESSAVG: 215800 12.4305 35.7073 44.5829 -16.042 45.7569 49.9644 -9.99986 -55.5131 49.9124 GPRESSAVG: 215800 11.2108 26.8559 58.6677 -33.5794 46.9401 56.6493 -23.1949 -62.7067 47.7319 TIMING: 215800 CPU: 682.731, 0.00308333/step Wall: 682.731, 0.00308332/step, 0.243411 hours remaining, 239.726562 MB of memory in use. ENERGY: 215800 4016.1700 20622.0275 14796.1278 249.8427 -203095.0439 3166.4166 114.2812 0.0000 52130.2352 -107999.9429 299.5932 -160130.1781 -107631.6874 299.8181 102.4077 123.1040 765120.0199 36.0333 35.2942 PRESSURE: 215840 38.8784 103.16 -83.366 73.4747 -83.827 31.3796 -80.7456 -21.5863 28.9793 GPRESSURE: 215840 -16.7749 163.832 -143.283 126.199 64.0084 38.6157 -53.7314 42.4858 15.2059 PRESSAVG: 215840 58.3333 116.495 36.2934 74.9156 1.41247 186.767 12.7743 114.276 6.11045 GPRESSAVG: 215840 61.6506 104.857 37.2526 73.9478 4.03218 179.031 19.6725 119.276 1.61832 TIMING: 215840 CPU: 682.854, 0.00306942/step Wall: 682.854, 0.00306942/step, 0.24228 hours remaining, 239.726562 MB of memory in use. ENERGY: 215840 4005.8722 20606.5437 14785.0971 248.9485 -202985.8790 3015.9327 121.2798 0.0000 52154.0470 -108048.1580 299.7300 -160202.2050 -107690.4216 299.5971 -5.3231 20.8131 764204.6526 21.9521 22.4337 PRESSURE: 215880 -90.511 -36.6382 -39.3509 -39.4141 116.005 74.5202 -25.7931 32.8458 39.1153 GPRESSURE: 215880 -0.691296 -91.0426 -166.221 -63.6525 15.0019 26.2127 -58.9367 4.37703 110.488 PRESSAVG: 215880 -25.027 12.7952 -4.14219 -2.46657 135.369 34.5187 -1.80393 -14.4569 -25.8698 GPRESSAVG: 215880 -22.8079 21.0133 -7.81521 7.96614 131.237 37.1541 1.05946 -13.8549 -25.6157 TIMING: 215880 CPU: 682.977, 0.00308018/step Wall: 682.977, 0.00308019/step, 0.243095 hours remaining, 239.726562 MB of memory in use. ENERGY: 215880 3924.7451 20576.6778 14816.0376 260.1093 -203015.3293 3065.2384 111.6382 0.0000 52345.7440 -107915.1390 300.8317 -160260.8831 -107544.2659 300.0976 21.5366 41.5996 763929.6233 28.1574 27.6044 PRESSURE: 215920 190.497 222.308 -172.741 245.23 225.735 -5.777 -189.182 -3.97386 242.98 GPRESSURE: 215920 235.078 295.569 -161.225 157.665 228.122 3.08583 -127.683 -6.31742 287.835 PRESSAVG: 215920 -68.7266 42.3166 -79.3671 59.5096 -39.1694 13.3165 -69.4316 -4.8811 -13.9296 GPRESSAVG: 215920 -70.0605 44.5224 -82.7159 49.1073 -35.5368 11.602 -72.3817 -1.97681 -15.62 TIMING: 215920 CPU: 683.1, 0.00308694/step Wall: 683.1, 0.00308694/step, 0.243594 hours remaining, 239.726562 MB of memory in use. ENERGY: 215920 3965.8545 20619.2303 14832.5051 250.2922 -203207.8297 3156.8550 110.6176 0.0000 52243.1945 -108029.2805 300.2424 -160272.4750 -107665.6955 299.8615 219.7371 250.3450 765074.9993 -40.6085 -40.4058 PRESSURE: 215960 85.3666 -109.252 119.805 -133.423 -44.7437 305.539 106.943 371.111 -101.887 GPRESSURE: 215960 140.502 -12.3218 177.511 -172.22 -3.71333 187.795 44.1292 266.94 -127.348 PRESSAVG: 215960 -55.8624 61.9563 -121.716 56.245 189.662 -28.1332 -138.386 2.40621 -86.5004 GPRESSAVG: 215960 -56.5965 56.7637 -117.839 71.7732 182.057 -26.8728 -137.844 -2.9237 -79.2963 TIMING: 215960 CPU: 683.224, 0.00309815/step Wall: 683.224, 0.00309815/step, 0.244444 hours remaining, 239.726562 MB of memory in use. ENERGY: 215960 3980.2016 20892.8535 14822.7718 245.9771 -202606.7203 2561.5754 106.1963 0.0000 52065.1316 -107932.0131 299.2190 -159997.1446 -107570.5881 300.2816 -20.4215 3.1467 766093.2109 15.7663 15.3882 PRESSURE: 216000 -495.602 46.9255 -29.8477 38.0352 -600.703 -80.8584 -71.7075 -17.7307 -309.468 GPRESSURE: 216000 -455.549 60.8102 4.50351 7.7199 -538.772 -94.9033 -23.4893 29.2932 -325.249 PRESSAVG: 216000 -8.46728 5.49768 49.7313 -12.9392 -93.1978 90.1529 10.5015 163.213 27.1233 GPRESSAVG: 216000 -11.8788 9.10366 45.049 -18.2284 -83.4461 89.8276 19.826 162.39 20.4503 TIMING: 216000 CPU: 683.351, 0.00316222/step Wall: 683.351, 0.00316222/step, 0.249464 hours remaining, 239.726562 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: 216000 4047.7138 20602.7840 14707.3022 241.8259 -202383.0938 2509.3681 109.3219 0.0000 52250.8842 -107913.8938 300.2865 -160164.7780 -107557.7508 299.6731 -468.5910 -439.8564 766030.8410 -24.8473 -24.9582 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 -5.94421 -64.7359 42.5979 -104.615 99.0872 113.785 63.7453 61.9274 -10.3639 GPRESSURE: 216040 -67.4248 -67.4282 108.043 -118.658 80.2487 60.5201 -64.0986 31.0375 132.827 PRESSAVG: 216040 -65.2771 11.5275 74.9199 -8.42979 -26.0573 -25.8718 68.3508 -24.834 -36.583 GPRESSAVG: 216040 -68.0058 22.5434 75.7162 -14.4897 -29.0539 -27.3325 56.9441 -13.1129 -31.0764 TIMING: 216040 CPU: 683.588, 0.00592751/step Wall: 683.588, 0.00592751/step, 0.467549 hours remaining, 239.726562 MB of memory in use. ENERGY: 216040 3985.7851 20393.9227 14807.6767 261.9834 -203248.7576 3402.7832 113.8637 0.0000 52372.7687 -107909.9741 300.9870 -160282.7428 -107542.1594 299.6394 27.5930 48.5505 765804.1731 -42.6391 -42.7120 PRESSURE: 216080 -251.931 -35.652 -279.741 -80.3641 -140.438 346.019 -230.5 172.419 -61.6293 GPRESSURE: 216080 -137.501 -1.01048 -362.778 -43.3903 -126.684 397.425 -82.3944 160.061 -108.063 PRESSAVG: 216080 -40.1988 95.2065 -31.3692 47.312 87.3278 239.16 -3.44508 132.594 24.0049 GPRESSAVG: 216080 -29.3766 92.1615 -33.8747 43.0364 81.1219 240.148 -3.18404 121.231 19.8343 TIMING: 216080 CPU: 683.712, 0.00309763/step Wall: 683.712, 0.00309763/step, 0.2443 hours remaining, 239.726562 MB of memory in use. ENERGY: 216080 4000.5490 20571.3144 14779.9792 258.2355 -202754.0142 2855.3629 110.5044 0.0000 52281.9696 -107896.0991 300.4652 -160178.0686 -107537.2224 300.0970 -151.3327 -124.0831 766648.2990 23.7113 23.8598 PRESSURE: 216120 13.7046 51.0395 18.6256 14.3336 -24.7127 36.8254 158.408 -92.5837 114.494 GPRESSURE: 216120 19.4809 106.502 -108.646 -15.1063 26.1384 100.761 225.236 -45.8159 146.333 PRESSAVG: 216120 -7.99114 69.4039 -153.056 28.2189 -47.1464 151.422 -51.7727 -4.53048 -32.9117 GPRESSAVG: 216120 -17.3603 69.9179 -142.137 34.3245 -44.1348 154.036 -53.858 4.31868 -26.9322 TIMING: 216120 CPU: 683.836, 0.00311866/step Wall: 683.836, 0.00311866/step, 0.245924 hours remaining, 239.726562 MB of memory in use. ENERGY: 216120 4019.9799 20448.4422 14851.6432 245.2060 -202597.2272 2916.2833 121.7375 0.0000 52079.8651 -107914.0700 299.3037 -159993.9351 -107548.9441 299.7263 34.4951 63.9842 766528.8256 -29.3498 -29.4758 PRESSURE: 216160 132.566 6.94395 27.5539 33.6886 97.4412 61.817 146.52 -0.279276 -393.619 GPRESSURE: 216160 198.133 65.9721 106.058 -111.196 78.4177 75.7574 25.776 -47.8628 -373.611 PRESSAVG: 216160 54.2027 -11.0296 -140.687 -13.7259 -60.3301 157.37 -3.61716 48.4332 8.6951 GPRESSAVG: 216160 52.0168 -6.0266 -138.769 -19.7557 -59.1893 153.612 -12.2097 42.2698 8.99122 TIMING: 216160 CPU: 683.96, 0.00309496/step Wall: 683.96, 0.00309496/step, 0.24402 hours remaining, 239.726562 MB of memory in use. ENERGY: 216160 3941.0305 20611.8351 14822.7812 242.1799 -202923.4931 2888.8720 108.0280 0.0000 52360.6524 -107948.1140 300.9174 -160308.7664 -107574.1079 300.2190 -54.5372 -32.3537 766240.2509 0.8559 0.6062 PRESSURE: 216200 247.455 301.981 -36.6002 351.398 76.6289 317.55 -17.4782 328.652 8.61563 GPRESSURE: 216200 226.537 350.941 37.9677 395.361 34.1409 293.27 -69.0609 231.835 158.797 PRESSAVG: 216200 140.047 80.2076 -129.372 115.944 -119.418 60.294 -62.7503 40.097 16.3989 GPRESSAVG: 216200 139.498 70.8312 -138.538 120.936 -118.646 62.7135 -43.893 43.1818 16.6682 TIMING: 216200 CPU: 684.084, 0.00308296/step Wall: 684.084, 0.00308296/step, 0.24304 hours remaining, 239.726562 MB of memory in use. ENERGY: 216200 4029.7779 20566.0914 14795.8162 233.6348 -203499.2367 3287.1286 101.2441 0.0000 52477.2650 -108008.2788 301.5876 -160485.5438 -107644.2192 300.6916 110.8999 139.8252 764699.7911 12.3426 12.5066 PRESSURE: 216240 -50.6661 186.839 177.473 193.593 -138.209 -12.6098 128.613 56.6331 153.209 GPRESSURE: 216240 -39.0018 89.724 194.704 225.512 -0.738904 16.0357 25.8589 42.8771 71.8124 PRESSAVG: 216240 -21.4735 107.112 73.1217 141.538 80.0305 54.9189 49.196 98.2318 13.0855 GPRESSAVG: 216240 -21.8442 105.966 75.6388 135.429 78.7767 49.2832 46.2718 96.0362 14.0777 TIMING: 216240 CPU: 684.207, 0.00308751/step Wall: 684.207, 0.0030875/step, 0.243364 hours remaining, 239.726562 MB of memory in use. ENERGY: 216240 4015.0921 20469.0515 14807.1596 265.0356 -202862.5950 3024.4295 108.5352 0.0000 52028.4426 -108144.8490 299.0082 -160173.2916 -107781.2297 299.7523 -11.8887 10.6906 765235.3890 23.8808 23.6701 PRESSURE: 216280 -274.11 132.897 -231.614 129.158 120.8 -70.2866 -245.942 19.3941 -14.3417 GPRESSURE: 216280 -177.272 143.448 -293.182 212.022 100.859 -5.95539 -252.758 29.9601 -0.973875 PRESSAVG: 216280 67.9542 101.471 -31.7708 103.67 -109.358 3.23456 -64.3321 87.605 34.6263 GPRESSAVG: 216280 79.4204 99.9393 -29.6286 109.518 -112.003 12.2037 -74.9929 81.2366 26.868 TIMING: 216280 CPU: 684.331, 0.00309898/step Wall: 684.331, 0.00309898/step, 0.244234 hours remaining, 239.726562 MB of memory in use. ENERGY: 216280 3931.7167 20554.1313 14871.6006 248.2385 -202479.4419 2532.1023 108.7942 0.0000 52059.7955 -108173.0629 299.1884 -160232.8584 -107807.7259 299.0699 -55.8838 -25.7955 767006.3482 -2.2590 -1.9051 LDB: ============= START OF LOAD BALANCING ============== 697.526 LDB: ============== END OF LOAD BALANCING =============== 697.527 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 697.528 PRESSURE: 216320 -123.31 56.5482 -31.4304 40.3435 -463.582 219.753 -18.212 267.421 -112.724 GPRESSURE: 216320 -143.813 30.3323 -68.0865 -20.3396 -371.296 267.126 -83.827 257.982 -101.419 PRESSAVG: 216320 -49.9406 -19.5211 37.0028 -39.5573 26.5487 133.353 28.9375 202.966 18.1263 GPRESSAVG: 216320 -59.6422 -13.987 27.7377 -37.1596 30.1622 132.73 32.5375 212.039 24.0195 TIMING: 216320 CPU: 684.457, 0.00313652/step Wall: 684.457, 0.00313652/step, 0.247158 hours remaining, 240.343750 MB of memory in use. ENERGY: 216320 4037.3260 20661.0826 14790.1833 258.7591 -202568.2692 3070.2572 113.6850 0.0000 51451.6825 -108185.2936 295.6935 -159636.9761 -107830.5497 297.9680 -233.2055 -205.5092 767540.9868 -1.7552 -1.8202 PRESSURE: 216360 -90.6457 133.968 -32.9628 107.504 -193.095 81.3638 13.5375 98.0676 -197.048 GPRESSURE: 216360 -67.4664 172.512 86.9873 56.9402 -159.662 82.0841 -20.1686 87.7886 -174.608 PRESSAVG: 216360 -9.66466 8.17831 -87.019 -12.0543 137.918 174.921 -60.386 207.942 -25.5723 GPRESSAVG: 216360 -4.2021 7.66304 -75.8392 -22.6829 136.995 170.37 -59.8181 199.046 -27.9581 TIMING: 216360 CPU: 684.58, 0.00308396/step Wall: 684.58, 0.00308396/step, 0.242982 hours remaining, 240.546875 MB of memory in use. ENERGY: 216360 4053.4600 20468.1667 14750.6275 250.6286 -203156.3011 3289.5677 116.2416 0.0000 52056.2460 -108171.3631 299.1680 -160227.6091 -107813.2181 299.2971 -160.2630 -133.9119 766337.0469 34.2270 34.9449 LDB: ============= START OF LOAD BALANCING ============== 697.836 LDB: Largest compute 7017 load 0.028984 is 14.8% of average load 0.195840 LDB: Average compute 0.004376 is 2.2% of average load 0.195840 LDB: TIME 697.84 LOAD: AVG 0.19584 MAX 0.215355 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.547 MB LDB: TIME 697.84 LOAD: AVG 0.19584 MAX 0.215355 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.547 MB LDB: TIME 697.84 LOAD: AVG 0.19584 MAX 0.215355 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.547 MB LDB: ============== END OF LOAD BALANCING =============== 697.842 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 697.847 Info: useSync: 0 useProxySync: 0 PRESSURE: 216400 152.674 131.638 -296.56 80.2771 99.5629 60.7742 -212.581 22.3116 -218.352 GPRESSURE: 216400 189.832 46.7487 -213.611 45.8314 198.384 1.32427 -98.6892 39.9511 -275.34 PRESSAVG: 216400 -15.6974 -52.3538 -26.2849 -92.3938 -32.3987 23.8109 54.4118 11.8171 -9.87899 GPRESSAVG: 216400 -17.8212 -54.847 -33.6402 -92.6892 -35.2921 30.6132 53.7993 20.5616 -3.17461 TIMING: 216400 CPU: 684.714, 0.00335187/step Wall: 684.714, 0.00335187/step, 0.264053 hours remaining, 238.273438 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: 216400 3954.9928 20512.2465 14839.8523 242.5007 -202623.1650 2897.8834 112.4159 0.0000 51916.0048 -108147.2688 298.3620 -160063.2735 -107778.9636 298.9905 11.2953 37.6254 766788.9247 -19.3250 -18.7627 PRESSURE: 216440 -298.138 65.6944 -67.4693 46.108 -104.813 -100.569 -55.3385 -193.995 12.9917 GPRESSURE: 216440 -193.298 11.4367 -62.6983 75.5252 -176.404 -124.062 -157.569 -129.74 61.9878 PRESSAVG: 216440 12.246 42.0731 -111.374 -0.358976 102.163 50.0748 -63.5235 -7.84828 -32.6754 GPRESSAVG: 216440 13.4277 40.2749 -110.681 12.6498 102.519 42.5548 -63.2053 -7.88633 -34.8416 TIMING: 216440 CPU: 684.836, 0.00306354/step Wall: 684.836, 0.00306354/step, 0.241305 hours remaining, 238.476562 MB of memory in use. ENERGY: 216440 4017.1767 20487.5778 14821.6320 236.6830 -203069.5386 2967.6324 119.7635 0.0000 52310.0635 -108109.0097 300.6267 -160419.0732 -107734.6275 299.5975 -129.9864 -102.5713 765081.9804 27.2445 27.0351 PRESSURE: 216480 16.7119 -170.896 -115.602 -153.191 -270.048 3.20901 -163.356 -97.5007 -89.3012 GPRESSURE: 216480 -19.3098 -38.9937 -106.332 -98.4626 -191.676 61.726 -75.2167 -75.0904 -54.3761 PRESSAVG: 216480 31.504 -51.1549 20.1292 -45.9734 -67.1296 62.3741 -4.89888 -49.4523 62.5187 GPRESSAVG: 216480 26.7689 -45.7108 20.321 -51.1173 -59.5889 69.4821 -0.727542 -58.4346 60.1563 TIMING: 216480 CPU: 684.961, 0.00311176/step Wall: 684.961, 0.00311176/step, 0.245068 hours remaining, 238.476562 MB of memory in use. ENERGY: 216480 3910.6755 20726.2723 14796.6039 256.8509 -202987.7513 3067.1345 117.5167 0.0000 52016.6322 -108096.0653 298.9403 -160112.6975 -107735.6738 299.3226 -114.2125 -88.4540 766199.1105 8.9644 9.1121 PRESSURE: 216520 -134.937 39.9605 -20.2921 98.4735 388.955 -257.159 -87.5856 -338.938 -51.0235 GPRESSURE: 216520 44.3817 5.3084 57.429 -85.9329 328.495 -284.154 -56.8861 -343.733 -102.724 PRESSAVG: 216520 -76.432 -52.6628 48.2073 -15.6247 139.908 -4.41391 -20.6937 -93.8625 36.5684 GPRESSAVG: 216520 -72.3881 -65.2963 46.0041 -18.1895 134.946 -11.2746 -16.1423 -90.4281 36.7349 TIMING: 216520 CPU: 685.084, 0.0030797/step Wall: 685.084, 0.0030797/step, 0.242509 hours remaining, 238.476562 MB of memory in use. ENERGY: 216520 3975.7477 20534.2956 14803.5672 248.8221 -203451.8492 3159.6935 120.3119 0.0000 52450.1335 -108159.2776 301.4316 -160609.4111 -107795.0696 299.8511 67.6648 90.0508 763904.3406 33.3481 33.0977 PRESSURE: 216560 170.979 41.1109 -228.973 76.3574 295.687 8.79261 -261.714 -27.9609 -130.263 GPRESSURE: 216560 128.546 54.6359 -232.151 108.224 394.905 11.8583 -214.344 31.4013 -106.264 PRESSAVG: 216560 -43.2117 -61.7314 48.2317 -6.31973 98.4246 -24.0094 -8.14911 -73.0139 -2.31378 GPRESSAVG: 216560 -40.6753 -58.2992 44.8618 0.621315 94.8701 -17.7833 -11.0662 -67.2266 -1.0887 TIMING: 216560 CPU: 685.207, 0.0030811/step Wall: 685.207, 0.0030811/step, 0.242586 hours remaining, 238.476562 MB of memory in use. ENERGY: 216560 3973.5124 20428.4356 14743.8900 263.3752 -203057.9517 3122.7566 105.7055 0.0000 52339.0192 -108081.2573 300.7931 -160420.2765 -107709.3154 299.9676 112.1344 139.0622 764689.4474 17.6330 17.7021 PRESSURE: 216600 458.364 337.352 -36.218 300.673 330.7 20.6928 34.9458 22.8273 197.845 GPRESSURE: 216600 419.198 309.185 -32.3182 217.215 374.001 -36.9495 19.9421 32.7692 270.029 PRESSAVG: 216600 -55.2418 88.4792 -10.0529 87.195 20.7609 -37.1298 15.1459 -69.9926 -43.8863 GPRESSAVG: 216600 -61.9195 86.9166 -6.95585 88.4528 29.9853 -39.267 18.7121 -77.6057 -46.4718 TIMING: 216600 CPU: 685.33, 0.00305934/step Wall: 685.33, 0.00305935/step, 0.240838 hours remaining, 238.476562 MB of memory in use. ENERGY: 216600 3957.4035 20629.9819 14766.9687 249.3478 -203431.3697 3540.5908 109.9174 0.0000 52117.9700 -108059.1895 299.5227 -160177.1595 -107698.4889 299.8425 328.9699 354.4093 764887.6575 -26.1224 -26.1353 PRESSURE: 216640 234.695 -140.435 -245.375 -187.671 513.442 -101.916 -116.809 -100.523 397.598 GPRESSURE: 216640 202.179 -49.0862 -264.869 -108.769 593.497 -77.4749 -40.0048 -24.2549 418.278 PRESSAVG: 216640 -36.3796 59.7144 -77.5666 11.1705 80.3287 -19.3689 34.8908 -6.55711 -68.346 GPRESSAVG: 216640 -33.4478 59.8068 -79.1472 5.15162 76.6623 -13.3872 29.1275 -0.688491 -70.5702 TIMING: 216640 CPU: 685.454, 0.00310693/step Wall: 685.454, 0.00310693/step, 0.24455 hours remaining, 238.476562 MB of memory in use. ENERGY: 216640 4026.1308 20343.9754 14712.4986 250.0001 -203386.1786 3490.2680 120.9587 0.0000 52274.7573 -108167.5896 300.4237 -160442.3470 -107807.2230 299.7555 381.9118 404.6515 764395.8512 -8.1323 -9.1185 PRESSURE: 216680 130.719 231.593 -176.041 185.854 328.605 -116.382 -63.7952 -72.2847 256.525 GPRESSURE: 216680 225.27 190.342 -108.984 56.5318 327.7 -166.866 -10.7753 -38.9125 247.187 PRESSAVG: 216680 51.8635 45.0987 -180.642 7.19567 -46.4158 2.68737 -63.9922 23.3389 57.8059 GPRESSAVG: 216680 55.3004 44.3776 -170.553 6.36764 -45.442 -4.69282 -57.2658 16.7789 56.7313 TIMING: 216680 CPU: 685.577, 0.0030798/step Wall: 685.577, 0.0030798/step, 0.24238 hours remaining, 238.734375 MB of memory in use. ENERGY: 216680 4049.2462 20470.7301 14738.5398 271.0342 -203114.6387 3260.3051 123.7136 0.0000 52124.1120 -108076.9579 299.5580 -160201.0699 -107717.2585 299.5682 238.6166 266.7189 764102.4052 21.0846 22.1966 PRESSURE: 216720 -408.454 51.339 -269.153 -13.4361 43.4059 -96.8975 -246.292 12.3916 399.814 GPRESSURE: 216720 -385.741 52.4644 -239.291 -28.11 88.6756 -5.75407 -257.403 20.7802 415.603 PRESSAVG: 216720 -34.8717 134.382 -123.939 77.5449 47.7037 4.96924 -53.1604 78.851 -36.3343 GPRESSAVG: 216720 -39.2718 138.573 -127.175 76.8556 44.5 10.0493 -52.4866 83.8242 -30.992 TIMING: 216720 CPU: 685.7, 0.00306573/step Wall: 685.7, 0.00306573/step, 0.241239 hours remaining, 238.875000 MB of memory in use. ENERGY: 216720 3966.7802 20534.1926 14785.7015 253.6727 -202937.7001 3142.3227 116.9331 0.0000 52038.2996 -108099.7977 299.0648 -160138.0973 -107738.7085 299.7409 11.5884 39.5125 764121.3191 -7.8341 -8.5879 PRESSURE: 216760 -175.87 4.0995 -148.187 -69.9231 123.478 195.513 -132.595 266.665 -175.739 GPRESSURE: 216760 -160.767 -59.7068 -134.429 -12.5716 255.775 211.583 -96.4568 241.686 -243.838 PRESSAVG: 216760 -198.594 48.1353 60.5605 -22.466 6.94453 -67.2287 69.1748 30.2776 -34.6336 GPRESSAVG: 216760 -200.549 56.513 64.1851 -17.2507 9.7739 -70.832 66.8392 27.0348 -35.6313 TIMING: 216760 CPU: 685.824, 0.00310458/step Wall: 685.824, 0.00310458/step, 0.244261 hours remaining, 238.875000 MB of memory in use. ENERGY: 216760 4059.1613 20475.0491 14664.5969 273.0418 -202853.8256 2984.8674 119.0484 0.0000 52155.3085 -108122.7523 299.7373 -160278.0608 -107756.1534 299.3317 -76.0439 -49.6101 764816.4012 -75.4277 -75.4688 PRESSURE: 216800 179.964 -33.6725 -44.7754 -110.66 -20.9335 24.9373 -2.66508 51.8205 498.063 GPRESSURE: 216800 129.806 -74.4439 -165.095 -110.949 81.954 29.5668 -60.212 -19.6817 499.666 PRESSAVG: 216800 -29.4 86.7384 -75.5764 2.25693 185.326 65.6843 -47.2672 115.179 -83.365 GPRESSAVG: 216800 -26.9819 79.9125 -91.9244 8.28235 183.624 53.4079 -44.7913 115.488 -84.444 TIMING: 216800 CPU: 685.947, 0.00306403/step Wall: 685.947, 0.00306403/step, 0.241037 hours remaining, 238.875000 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: 216800 4008.1207 20648.4352 14828.9984 219.2528 -203276.6038 3083.0611 118.8645 0.0000 52244.1587 -108125.7125 300.2479 -160369.8711 -107760.1773 299.9543 219.0310 237.1421 764566.0558 24.1869 24.0661 PRESSURE: 216840 -550.977 -192.225 -169.338 -236.518 -116.551 35.8225 -107.377 42.9444 -211.063 GPRESSURE: 216840 -475.375 -147.205 -162.475 -141.703 -33.2368 49.6389 -16.5036 31.7707 -275.771 PRESSAVG: 216840 -28.9266 62.5063 -96.7775 4.94354 89.468 -93.408 -34.1304 -82.8542 9.12128 GPRESSAVG: 216840 -32.629 64.5766 -88.8622 -4.35564 94.3778 -86.8115 -36.3815 -73.6066 9.43745 TIMING: 216840 CPU: 686.071, 0.00309968/step Wall: 686.071, 0.00309968/step, 0.243807 hours remaining, 238.875000 MB of memory in use. ENERGY: 216840 4022.1062 20385.5834 14773.8269 246.1773 -203038.3146 3074.4269 125.1217 0.0000 52227.7680 -108183.3042 300.1537 -160411.0722 -107814.9646 299.9198 -292.8639 -261.4609 765778.9389 23.2209 23.7288 PRESSURE: 216880 -211.782 -81.5326 -143.895 -52.251 -54.0377 37.2025 -104.668 13.7437 -365.318 GPRESSURE: 216880 -182.335 -127.868 -150.654 -73.9143 -34.5927 -12.6822 -5.11486 61.0096 -340.839 PRESSAVG: 216880 -96.9628 -52.9059 -2.19541 -62.4806 63.2476 -2.73038 49.4891 1.37794 38.4203 GPRESSAVG: 216880 -92.4199 -54.8577 -1.40985 -68.7031 58.7507 -12.4641 40.3034 -0.8461 41.3824 TIMING: 216880 CPU: 686.193, 0.00306172/step Wall: 686.193, 0.00306172/step, 0.240787 hours remaining, 238.875000 MB of memory in use. ENERGY: 216880 3918.1694 20591.2351 14796.3852 265.3543 -202897.6806 2954.0575 124.5352 0.0000 52216.7480 -108031.1959 300.0904 -160247.9439 -107663.9346 299.9125 -210.3792 -185.9222 764942.7478 1.5684 2.5711 PRESSURE: 216920 436.609 -21.1864 -54.2239 83.1322 451.748 -56.0746 -39.4354 -93.2452 38.8659 GPRESSURE: 216920 333.781 2.02012 -71.6562 180.855 602.857 -135.701 103.036 -106.586 70.6262 PRESSAVG: 216920 31.5482 -18.1792 87.1862 51.5225 12.2054 19.2511 114.23 -17.9588 -35.3452 GPRESSAVG: 216920 31.4112 -22.2658 93.0547 71.0914 14.1898 33.3756 112.529 -28.5828 -39.7562 TIMING: 216920 CPU: 686.316, 0.00307139/step Wall: 686.316, 0.00307139/step, 0.241514 hours remaining, 238.875000 MB of memory in use. ENERGY: 216920 3982.3655 20470.3058 14845.8426 242.3224 -203428.9012 3517.2864 112.2738 0.0000 52244.9242 -108013.5805 300.2523 -160258.5047 -107652.6991 300.1340 309.0740 335.7547 763702.6964 2.8028 1.9483 PRESSURE: 216960 -215.992 -87.774 89.1568 9.87659 -112.978 -71.785 46.6431 -136.602 -717.003 GPRESSURE: 216960 -140.045 -62.7619 -1.28923 26.6512 -132.328 29.709 6.94379 -146.818 -690.431 PRESSAVG: 216960 6.47044 42.6338 -6.19753 149.108 17.4333 -21.9376 -18.6366 -83.1394 -9.45236 GPRESSAVG: 216960 9.70619 42.5357 -10.9628 136.292 14.2832 -23.807 -9.30863 -78.4694 -8.86473 TIMING: 216960 CPU: 686.439, 0.00307111/step Wall: 686.439, 0.00307111/step, 0.241457 hours remaining, 238.875000 MB of memory in use. ENERGY: 216960 3990.5530 20575.4252 14826.2288 255.7389 -203249.3421 3265.7708 119.2259 0.0000 52286.6216 -107929.7779 300.4919 -160216.3996 -107562.4816 300.1569 -348.6575 -320.9344 764996.1937 4.8171 5.0416 PRESSURE: 217000 255.4 -39.5331 -253.135 35.24 50.0466 -13.8961 -320.17 -64.9286 -52.893 GPRESSURE: 217000 149.187 -33.715 -193.092 46.8035 211.495 -87.9871 -240.967 -38.9365 -44.0713 PRESSAVG: 217000 -10.4804 -87.0229 63.831 -4.2265 -31.4948 24.1313 -5.91165 -40.0043 -7.84677 GPRESSAVG: 217000 -12.4592 -77.7531 60.9455 -5.98976 -33.4137 25.5285 -3.35888 -31.1873 -5.04839 TIMING: 217000 CPU: 686.564, 0.00314307/step Wall: 686.564, 0.00314307/step, 0.24708 hours remaining, 238.875000 MB of memory in use. ENERGY: 217000 4006.3422 20488.1511 14863.1823 241.1072 -202917.2466 3226.8329 120.0041 0.0000 52193.6750 -107777.9519 299.9578 -159971.6269 -107410.3749 300.3676 84.1845 105.5369 765124.1855 -16.6073 -16.9738 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 353.741 -7.36492 354.209 42.0733 499.415 -31.5603 286.793 -29.7792 510.419 GPRESSURE: 217040 369.672 -10.6955 509.366 32.3941 505.556 -27.529 286.512 -79.9364 556.194 PRESSAVG: 217040 17.7495 37.1636 76.6561 102.193 23.0887 10.1594 10.3761 -17.7529 -93.8353 GPRESSAVG: 217040 19.8664 34.5632 78.2505 100.375 28.5065 10.4494 7.44163 -30.0286 -98.7076 TIMING: 217040 CPU: 686.833, 0.00672178/step Wall: 686.833, 0.00672178/step, 0.528332 hours remaining, 239.000000 MB of memory in use. ENERGY: 217040 3877.6087 20588.8542 14809.9512 234.5255 -202936.0969 3192.7973 107.3773 0.0000 52321.2654 -107803.7173 300.6910 -160124.9827 -107446.8900 300.3827 454.5249 477.1405 764820.4167 -17.6657 -16.7782 PRESSURE: 217080 -131.305 -316.868 172.01 -291.766 44.9579 190.075 174.975 167.168 75.7786 GPRESSURE: 217080 -44.7954 -320.158 210.143 -265.559 4.52432 213.714 116.297 86.0556 102.89 PRESSAVG: 217080 -99.6042 -15.9682 175.25 22.108 102.634 -108.221 139.588 -110.54 44.5276 GPRESSAVG: 217080 -99.9504 -17.7763 172.423 20.8631 102.858 -107.133 141.819 -107.46 43.3385 TIMING: 217080 CPU: 686.957, 0.00310307/step Wall: 686.957, 0.00310307/step, 0.243867 hours remaining, 239.000000 MB of memory in use. ENERGY: 217080 4022.4915 20629.2848 14857.0225 243.0840 -202825.4672 3054.0965 118.9704 0.0000 52179.8710 -107720.6465 299.8784 -159900.5175 -107352.6831 300.6806 -3.5228 20.8729 764243.2286 15.8523 15.4154 PRESSURE: 217120 -164.004 -135.106 -144.074 -106.482 76.0547 -352.265 -139.566 -389.724 224.054 GPRESSURE: 217120 -183.406 -157.187 -167.465 -56.3456 159.927 -234.992 -58.7402 -162.625 253.5 PRESSAVG: 217120 -100.518 -22.5459 -28.7478 1.15216 12.4935 -1.40006 -18.6204 -34.2675 63.1576 GPRESSAVG: 217120 -101.852 -29.0508 -26.4973 9.92762 14.5722 3.89162 -24.2809 -30.452 63.2871 TIMING: 217120 CPU: 687.081, 0.00308751/step Wall: 687.081, 0.00308751/step, 0.24261 hours remaining, 239.000000 MB of memory in use. ENERGY: 217120 3937.4313 20709.3004 14770.4575 245.1362 -202814.7893 3125.4844 122.8307 0.0000 52271.0597 -107633.0890 300.4025 -159904.1487 -107272.4227 299.9435 45.3684 76.6734 765291.4954 -8.2891 -7.9977 PRESSURE: 217160 -437.297 12.1893 5.28829 -11.2142 326.225 137.267 47.4171 153.15 427.429 GPRESSURE: 217160 -378.48 64.375 46.5778 -34.3129 297.5 67.5974 76.6109 0.431466 442.962 PRESSAVG: 217160 -153.648 -94.4452 -72.6473 -90.0812 86.7217 0.529297 -49.5684 -13.53 -2.4019 GPRESSAVG: 217160 -154.352 -90.5645 -67.4135 -88.1362 83.9827 -6.45044 -45.639 -19.976 -0.880449 TIMING: 217160 CPU: 687.204, 0.00306941/step Wall: 687.204, 0.00306941/step, 0.241153 hours remaining, 239.000000 MB of memory in use. ENERGY: 217160 4074.9193 20560.3573 14726.9053 246.1012 -202654.6977 2940.1034 123.8348 0.0000 52396.4567 -107586.0197 301.1232 -159982.4764 -107218.6152 300.5556 105.4524 120.6607 765275.9034 -23.1093 -23.7498 PRESSURE: 217200 -200.203 -23.6757 -221.538 -26.7024 -393.198 -34.9131 -171.053 -9.07191 -215.569 GPRESSURE: 217200 -133.057 -97.6281 -229.304 73.0424 -361.333 -44.2383 -200.821 -60.8348 -213.649 PRESSAVG: 217200 -113.114 -13.903 -67.7208 -37.8266 161.563 -17.7368 -17.7206 3.99376 -34.6995 GPRESSAVG: 217200 -115.796 -20.8649 -64.1717 -36.9714 159.73 -24.5942 -26.2589 8.32365 -30.1869 TIMING: 217200 CPU: 687.328, 0.00310129/step Wall: 687.328, 0.00310129/step, 0.243624 hours remaining, 239.000000 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: 217200 4016.6533 20567.1301 14796.9745 254.9481 -202390.6964 2719.2190 111.8946 0.0000 52228.3647 -107695.5120 300.1571 -159923.8767 -107332.8630 300.0600 -269.6569 -236.0129 765094.3755 4.5833 4.5824 PRESSURE: 217240 -345.161 -77.4416 79.0934 -82.1851 -304.442 -77.8331 130.267 -49.0279 -225.605 GPRESSURE: 217240 -339.59 37.9477 11.6366 -53.3058 -246.516 -108.166 138.831 16.4705 -199.197 PRESSAVG: 217240 -16.3447 0.560005 -117.979 -0.901055 26.8103 95.6583 -65.8941 115.737 46.9493 GPRESSAVG: 217240 -11.3219 8.21604 -120.962 -2.81825 21.3363 101.959 -55.1153 106.891 47.9046 TIMING: 217240 CPU: 687.451, 0.00308027/step Wall: 687.451, 0.00308027/step, 0.241938 hours remaining, 239.000000 MB of memory in use. ENERGY: 217240 3988.3928 20556.0353 14822.1648 288.8833 -202617.4653 2760.9489 111.0338 0.0000 52351.3494 -107738.6572 300.8639 -160090.0065 -107369.0233 300.2821 -291.7360 -261.7676 765156.4421 19.1383 19.3063 PRESSURE: 217280 -80.0167 -229.42 -106.877 -236.418 -99.1656 -41.4147 -113.283 -18.1433 -65.5656 GPRESSURE: 217280 -31.2794 -296.425 -128.33 -270.574 14.6434 0.64758 -215.956 118.936 -149.819 PRESSAVG: 217280 -36.0381 -54.8317 -22.4754 -54.4523 67.9747 -43.841 -4.96962 -3.11716 -3.43531 GPRESSAVG: 217280 -37.0975 -56.9949 -22.9961 -61.556 74.4224 -34.1503 -15.5676 -2.51648 -11.1422 TIMING: 217280 CPU: 687.575, 0.00309417/step Wall: 687.575, 0.00309418/step, 0.242996 hours remaining, 239.000000 MB of memory in use. ENERGY: 217280 4009.7671 20663.5456 14814.0634 249.4589 -202702.5075 2777.4827 115.1633 0.0000 52344.6828 -107728.3436 300.8256 -160073.0264 -107362.2932 300.8010 -81.5826 -55.4849 764737.5516 9.5004 8.7276 PRESSURE: 217320 129.905 60.788 116.47 7.90492 342.399 29.6705 127.071 -29.9182 -82.4114 GPRESSURE: 217320 149.319 135.508 174.364 -27.5202 375.775 -62.7533 -3.4905 -31.5174 -68.4093 PRESSAVG: 217320 11.6974 -70.7988 -48.46 -100.878 10.0758 -17.9839 -40.74 -46.313 27.3219 GPRESSAVG: 217320 13.9381 -81.872 -58.2337 -97.8176 5.98351 -29.2189 -31.6882 -40.9708 30.1608 TIMING: 217320 CPU: 687.698, 0.00308417/step Wall: 687.698, 0.00308417/step, 0.242176 hours remaining, 239.000000 MB of memory in use. ENERGY: 217320 3937.5649 20649.8773 14747.3730 240.7096 -203156.6348 3138.4581 111.1556 0.0000 52602.8631 -107728.6333 302.3094 -160331.4963 -107353.6289 300.4669 129.9642 152.2283 763947.8704 16.3650 16.6941 PRESSURE: 217360 -17.1172 168.524 -251.425 127.441 122.374 69.4074 -265.121 -53.607 484.947 GPRESSURE: 217360 21.925 193.314 -196.687 59.2309 199.463 92.9267 -167.727 -57.8355 445.289 PRESSAVG: 217360 -13.2475 98.4398 53.6464 43.9207 -26.6503 87.9644 55.7291 -5.82359 25.7976 GPRESSAVG: 217360 -16.948 116.601 59.1903 42.6641 -24.463 88.2976 55.5842 9.064 26.9719 TIMING: 217360 CPU: 687.821, 0.00308042/step Wall: 687.821, 0.00308043/step, 0.241848 hours remaining, 239.000000 MB of memory in use. ENERGY: 217360 4066.8959 20631.4522 14768.7785 252.4294 -203308.3875 3451.0687 118.1796 0.0000 52351.6562 -107667.9270 300.8657 -160019.5833 -107310.3025 301.2468 196.7346 222.2254 763969.1804 -4.7001 -4.8130 PRESSURE: 217400 29.1102 -150.701 166.932 -143.501 222.786 -6.70799 147.187 -173.569 233.708 GPRESSURE: 217400 121.536 -158.076 195.154 -87.6826 224.194 71.7818 76.7157 -147.166 231.548 PRESSAVG: 217400 15.0777 67.9917 -5.71437 53.2438 -12.9711 157.883 -34.1094 19.6019 -54.7151 GPRESSAVG: 217400 13.5605 64.838 0.826051 61.1406 -15.3484 162.221 -39.7099 2.7216 -50.2366 TIMING: 217400 CPU: 687.945, 0.00308694/step Wall: 687.945, 0.00308694/step, 0.242325 hours remaining, 239.000000 MB of memory in use. ENERGY: 217400 4013.9364 20592.8055 14784.1652 229.0749 -202869.7589 3054.0108 113.4665 0.0000 52487.3066 -107594.9929 301.6453 -160082.2995 -107233.2656 301.3517 161.8682 192.4262 764631.6596 -17.5362 -17.3415 PRESSURE: 217440 140.11 -13.966 32.5757 12.9015 48.2247 53.3755 25.1349 -128.387 365.371 GPRESSURE: 217440 114.474 -91.5873 60.1398 15.0147 161.05 31.609 0.946967 -232.819 356.445 PRESSAVG: 217440 64.0178 -17.9105 5.47973 1.88441 -113.389 88.4953 -17.3115 -98.5744 98.1146 GPRESSAVG: 217440 67.473 -24.8858 3.05246 -9.45756 -113.632 84.2718 -16.9524 -94.1534 93.4172 TIMING: 217440 CPU: 688.068, 0.00307462/step Wall: 688.068, 0.00307462/step, 0.241324 hours remaining, 239.000000 MB of memory in use. ENERGY: 217440 3957.0840 20661.8013 14746.1446 260.6271 -202779.2026 3032.7438 109.1477 0.0000 52422.9755 -107588.6786 301.2756 -160011.6541 -107233.6952 301.3269 184.5686 210.6564 764871.4894 16.2478 15.7526 PRESSURE: 217480 -349.955 -180.105 -115.751 -166.872 -240.799 -69.2545 -122.738 -168.997 -143.305 GPRESSURE: 217480 -251.115 -148.565 -234.431 -108.097 -252.142 -91.9396 19.5804 -39.3455 -145.924 PRESSAVG: 217480 -82.6128 -72.5656 -35.4423 -48.7807 38.3899 33.9468 -35.0022 -102.964 -18.919 GPRESSAVG: 217480 -91.8896 -66.7918 -41.8313 -41.6902 47.2267 30.7874 -25.4234 -93.4402 -17.2488 TIMING: 217480 CPU: 688.192, 0.00309515/step Wall: 688.192, 0.00309514/step, 0.2429 hours remaining, 239.000000 MB of memory in use. ENERGY: 217480 3946.1315 20766.2867 14805.0341 252.5145 -202604.9512 2754.1479 109.4666 0.0000 52394.4698 -107576.9001 301.1117 -159971.3699 -107214.0223 301.7876 -244.6861 -216.3936 765886.5535 -21.0473 -20.6372 PRESSURE: 217520 -163.202 11.4654 53.9469 -14.5896 -263.686 101.671 49.0859 84.7622 -106.648 GPRESSURE: 217520 -209.209 9.07 74.5791 -70.629 -118.936 143.788 -18.0027 121.783 -146.516 PRESSAVG: 217520 14.7637 -56.0326 12.8666 -59.9174 10.2154 56.4484 16.2417 11.2388 -23.485 GPRESSAVG: 217520 20.0635 -63.471 18.5401 -67.5269 3.14743 59.7469 4.82864 5.96135 -21.0862 TIMING: 217520 CPU: 688.316, 0.00310935/step Wall: 688.316, 0.00310935/step, 0.24398 hours remaining, 239.000000 MB of memory in use. ENERGY: 217520 3969.7369 20694.3363 14801.5579 275.7861 -202462.7511 2659.3192 103.8822 0.0000 52325.3363 -107632.7964 300.7144 -159958.1326 -107266.2125 300.7595 -177.8453 -158.2203 765629.5006 0.4980 0.7083 PRESSURE: 217560 70.2159 184.568 -0.0990547 136.097 565.574 -70.4157 20.3021 -13.6361 75.0543 GPRESSURE: 217560 204.887 184.063 -39.3119 232.995 519.365 8.59135 -60.4331 -59.7975 74.1348 PRESSAVG: 217560 -67.9531 -14.2609 -24.1758 -56.4407 45.9097 35.4681 -26.5714 60.1783 15.3224 GPRESSAVG: 217560 -69.3773 -7.7231 -26.1047 -40.964 47.8503 38.46 -21.0412 44.2805 15.5478 TIMING: 217560 CPU: 688.441, 0.00312007/step Wall: 688.441, 0.00312007/step, 0.244787 hours remaining, 239.000000 MB of memory in use. ENERGY: 217560 4048.3846 20487.4933 14794.9593 253.5639 -202762.0016 3124.4437 110.3352 0.0000 52318.6198 -107624.2018 300.6758 -159942.8216 -107269.8206 300.9695 236.9481 266.1289 765083.7376 -2.2403 -1.9931 PRESSURE: 217600 -84.4991 97.7142 -17.3578 48.1023 79.7508 27.2432 5.16039 82.9703 -190.463 GPRESSURE: 217600 -143.089 69.9426 18.7485 29.6995 136.375 69.8755 3.46775 1.18186 -101.546 PRESSAVG: 217600 -118.377 113.244 84.5169 59.4323 64.1913 -67.1515 96.3199 0.419522 -23.9337 GPRESSAVG: 217600 -115.504 112.701 88.0247 50.7757 65.3141 -67.0717 96.5286 9.7187 -28.1922 TIMING: 217600 CPU: 688.564, 0.00308173/step Wall: 688.564, 0.00308173/step, 0.241745 hours remaining, 239.000000 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: 217600 4061.1327 20608.6687 14767.1580 250.3646 -202637.4213 2830.5540 117.2458 0.0000 52325.6668 -107676.6307 300.7163 -160002.2976 -107311.5984 300.7875 -65.0703 -36.0867 766001.5010 -26.0398 -26.1275 PRESSURE: 217640 23.1992 214.96 128.274 179.606 292.01 -224.382 186.136 -226.305 23.5194 GPRESSURE: 217640 35.8219 52.8849 104.003 319.78 327.533 -172.998 237.525 -234.16 48.3837 PRESSAVG: 217640 -153.139 38.8643 97.2088 -2.0498 123.718 -84.971 135.059 -63.6498 32.0471 GPRESSAVG: 217640 -155.327 38.3911 92.7201 2.29054 125.703 -85.2765 125.911 -50.6508 31.2683 TIMING: 217640 CPU: 688.688, 0.00310756/step Wall: 688.688, 0.00310756/step, 0.243736 hours remaining, 239.000000 MB of memory in use. ENERGY: 217640 3989.2187 20506.2146 14855.6868 267.8505 -202722.3918 3073.5235 122.7143 0.0000 52233.5760 -107673.6074 300.1871 -159907.1834 -107311.4071 300.2396 112.9095 137.2463 764577.8550 0.8752 0.5484 PRESSURE: 217680 -326.621 -119.97 -43.1916 -102.331 -158.179 -45.4798 -6.82593 -47.1449 -602.556 GPRESSURE: 217680 -254.907 -133.1 -136.005 -109.138 -148.889 -41.809 -33.8636 110.548 -603.878 PRESSAVG: 217680 -123.222 -61.0113 23.3097 -71.8584 86.456 -29.8064 81.7267 -44.6699 22.5882 GPRESSAVG: 217680 -115.737 -61.9452 27.2952 -80.6644 80.2459 -33.4239 90.8134 -54.509 20.4898 TIMING: 217680 CPU: 688.812, 0.00309094/step Wall: 688.812, 0.00309094/step, 0.242399 hours remaining, 239.000000 MB of memory in use. ENERGY: 217680 4124.2036 20480.1812 14735.0139 233.9018 -202565.1725 2779.7991 122.6636 0.0000 52337.5342 -107751.8750 300.7845 -160089.4093 -107385.4256 300.6721 -362.4520 -335.8912 764797.1409 -4.7260 -5.0003 PRESSURE: 217720 -58.0911 -128.89 268.726 -110.829 123.01 -256.454 243.942 -184.991 26.935 GPRESSURE: 217720 -47.9031 -205.273 259.033 38.3367 122.057 -186.491 95.4239 -128.187 121.589 PRESSAVG: 217720 83.4885 -63.1808 57.9812 -38.6064 10.7972 -20.8726 65.3103 25.1782 14.1047 GPRESSAVG: 217720 74.0772 -64.2126 64.5641 -34.258 14.3341 -19.6184 51.4695 31.9053 21.4084 TIMING: 217720 CPU: 688.935, 0.00307802/step Wall: 688.935, 0.00307802/step, 0.241351 hours remaining, 239.000000 MB of memory in use. ENERGY: 217720 3978.5079 20547.2851 14846.9033 245.7094 -202894.5827 3022.0794 129.1431 0.0000 52362.8989 -107762.0554 300.9303 -160124.9543 -107400.9208 300.0554 30.6180 65.2476 763923.2444 36.1301 36.6066 PRESSURE: 217760 -126.398 -113.4 -141.114 -115.639 241.264 177.549 -197.825 253.517 263.069 GPRESSURE: 217760 -120.88 -110.966 -48.9433 -136.453 307.124 194.992 -124.914 211.47 270.534 PRESSAVG: 217760 -162.995 -87.5639 89.0307 -84.9117 203.174 -70.5019 34.8343 7.43892 -23.0312 GPRESSAVG: 217760 -159.941 -80.5702 77.9837 -91.4875 210.127 -66.7017 45.6931 4.65092 -32.2075 TIMING: 217760 CPU: 689.059, 0.00310069/step Wall: 689.059, 0.00310069/step, 0.243094 hours remaining, 239.000000 MB of memory in use. ENERGY: 217760 3953.5415 20646.2764 14772.7807 259.8153 -202780.1121 2784.4967 128.2120 0.0000 52474.2334 -107760.7562 301.5701 -160234.9896 -107386.4277 300.6439 125.9783 152.2594 764385.5440 5.7160 5.9927 PRESSURE: 217800 -101.452 98.6951 23.2121 85.2143 368.797 46.4446 1.62057 -5.12296 97.8838 GPRESSURE: 217800 -32.6109 87.6246 8.83462 29.1967 328.47 45.8324 -109.969 -40.8877 152.824 PRESSAVG: 217800 -76.3183 -73.6831 -7.30138 -74.0514 164.169 -6.09532 -50.8563 7.06182 -65.1591 GPRESSAVG: 217800 -75.4368 -79.8384 1.54434 -64.0924 152.362 -11.4204 -65.1202 -3.09474 -54.5687 TIMING: 217800 CPU: 689.183, 0.00309578/step Wall: 689.183, 0.00309578/step, 0.242675 hours remaining, 239.000000 MB of memory in use. ENERGY: 217800 3994.3319 20639.2769 14882.1158 242.5345 -203187.9572 3130.9727 119.9542 0.0000 52327.7732 -107850.9980 300.7284 -160178.7712 -107487.8214 300.7152 121.7430 149.5612 763382.0115 7.5640 7.4521 PRESSURE: 217840 -17.8406 -256.989 -178.387 -287.999 -19.4337 -142.319 -177.163 -242.553 -315.818 GPRESSURE: 217840 -10.1209 -210.88 -118.554 -259.315 47.0503 -132.186 -119.03 -261.09 -338.329 PRESSAVG: 217840 -74.6052 -98.8357 -47.4706 -119.808 119.25 26.5366 -51.8889 -58.5794 -52.1054 GPRESSAVG: 217840 -77.0519 -106.01 -50.4266 -113.748 124.565 23.3423 -33.6898 -52.1365 -56.3146 TIMING: 217840 CPU: 689.306, 0.00306333/step Wall: 689.306, 0.00306333/step, 0.240097 hours remaining, 239.000000 MB of memory in use. ENERGY: 217840 3989.0587 20615.7779 14796.7685 236.0144 -202374.0650 2513.5203 123.1940 0.0000 52321.5926 -107778.1386 300.6929 -160099.7312 -107410.8769 300.6386 -117.6974 -100.4664 765133.1249 -2.4868 -2.9337 PRESSURE: 217880 -279.502 12.2716 73.9932 -29.2313 42.9226 -85.4732 42.2985 -132.028 -89.9048 GPRESSURE: 217880 -198.315 -7.48932 -44.1591 -65.5321 -30.8335 -253.879 -21.2997 -77.5792 -26.5546 PRESSAVG: 217880 -154.977 76.3097 47.039 34.5791 42.802 -66.3 31.8438 -143.443 -27.8795 GPRESSAVG: 217880 -156.287 85.3535 40.9253 26.5643 43.7201 -68.3663 31.1161 -145.054 -27.0572 TIMING: 217880 CPU: 689.429, 0.0030831/step Wall: 689.429, 0.0030831/step, 0.241612 hours remaining, 239.000000 MB of memory in use. ENERGY: 217880 3926.4299 20789.1926 14822.0623 245.9731 -202405.2037 2691.0723 131.7517 0.0000 52085.0485 -107713.6734 299.3335 -159798.7219 -107349.0903 299.7443 -108.8281 -85.2342 765275.9766 -46.6848 -46.5412 PRESSURE: 217920 -34.542 76.9006 -13.0245 55.3065 -8.89822 -242.61 6.82352 -283.603 14.1005 GPRESSURE: 217920 -63.7446 94.4232 37.8114 11.8621 68.0501 -151.867 141.485 -95.3437 39.7097 PRESSAVG: 217920 -32.111 92.6716 18.5542 64.6958 98.524 0.0155117 13.4052 -42.1554 84.3742 GPRESSAVG: 217920 -27.277 92.3561 22.3988 61.6849 96.9747 12.2857 6.07525 -36.1616 80.883 TIMING: 217920 CPU: 689.553, 0.00309396/step Wall: 689.553, 0.00309397/step, 0.24243 hours remaining, 239.000000 MB of memory in use. ENERGY: 217920 4031.5428 20621.9383 14823.3706 250.5074 -203110.0856 3032.0825 132.7570 0.0000 52380.2642 -107837.6226 301.0301 -160217.8868 -107483.5851 300.3617 -9.7799 14.6717 764376.5907 50.2624 50.1936 PRESSURE: 217960 -86.5591 59.3346 282.446 81.4971 -38.1865 96.2841 310.639 48.7285 39.7678 GPRESSURE: 217960 -73.2038 46.48 208.014 -21.1459 17.3804 20.237 230.588 -50.6363 44.1773 PRESSAVG: 217960 -128.534 37.867 37.9013 37.5885 182.26 20.6096 58.8603 -20.7014 38.7085 GPRESSAVG: 217960 -129.088 46.5937 38.8191 26.4891 180.453 14.2127 56.2198 -28.9183 41.7096 TIMING: 217960 CPU: 689.677, 0.00309796/step Wall: 689.677, 0.00309796/step, 0.242708 hours remaining, 239.000000 MB of memory in use. ENERGY: 217960 4024.1957 20689.2975 14811.9122 238.7768 -202706.9672 2659.8611 131.6087 0.0000 52253.4027 -107897.9124 300.3010 -160151.3152 -107536.8362 300.2664 -28.3259 -3.8820 764866.9229 30.8114 31.0249 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 218000 WRITING COORDINATES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 218000 40.8377 -235.644 47.4141 -177.526 -141.932 188.731 131.744 126.895 354.29 GPRESSURE: 218000 141.392 -318.535 -5.52306 -100.612 -44.2491 188.862 116.912 -15.0841 245.564 PRESSAVG: 218000 -0.530952 -149.579 -13.6496 -103.659 -13.1299 61.9423 44.5661 -3.65902 21.1138 GPRESSAVG: 218000 0.820324 -156.121 -13.8387 -86.2917 -12.5726 61.7137 48.9962 -1.85986 19.7617 TIMING: 218000 CPU: 689.868, 0.0047977/step Wall: 689.868, 0.0047977/step, 0.37582 hours remaining, 239.000000 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: 218000 3974.1233 20706.1179 14858.5594 259.6187 -203193.3582 3242.3076 118.9201 0.0000 52097.7853 -107935.9258 299.4067 -160033.7111 -107570.2214 300.6063 84.3985 114.2356 764573.3147 2.4843 2.6698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 218000 PRESSURE: 218040 -128.798 119.668 26.8595 144.418 84.1629 186.871 99.1075 173.051 433.917 GPRESSURE: 218040 -50.633 -26.8911 -75.4327 234.262 132.381 149.28 145.376 249.593 375.929 PRESSAVG: 218040 29.4018 28.4275 -73.4827 68.8208 93.1662 -23.5459 -1.02208 -74.7198 -7.55842 GPRESSAVG: 218040 27.9351 29.8759 -78.3908 70.7608 94.56 -25.3288 -1.21979 -73.0253 -7.73563 TIMING: 218040 CPU: 690.001, 0.00332297/step Wall: 690.001, 0.00332297/step, 0.260262 hours remaining, 239.000000 MB of memory in use. ENERGY: 218040 4018.7629 20702.6198 14762.0691 249.7699 -203031.4821 3085.1824 114.7285 0.0000 52121.4881 -107976.8613 299.5429 -160098.3494 -107606.8540 299.7536 129.7605 152.5590 764887.8741 38.3365 38.2531 PRESSURE: 218080 -247.294 3.74088 42.5908 5.21407 -205.013 143.186 91.2023 237.361 -291.023 GPRESSURE: 218080 -98.4179 -14.9064 -1.60364 13.7263 -211.398 90.7831 197.198 121.056 -342.986 PRESSAVG: 218080 -12.2679 -22.4283 -75.1443 -15.5191 -32.138 95.6085 -10.69 155.401 -3.68108 GPRESSAVG: 218080 -10.5272 -26.1745 -65.3344 -17.4364 -31.94 105.88 -6.48285 146.468 -6.41185 TIMING: 218080 CPU: 690.125, 0.00308937/step Wall: 690.125, 0.00308937/step, 0.241932 hours remaining, 239.000000 MB of memory in use. ENERGY: 218080 4028.7788 20493.4795 14747.0479 243.5201 -202979.3464 3085.6044 121.1704 0.0000 52242.7252 -108017.0202 300.2397 -160259.7454 -107645.5396 300.1712 -247.7766 -217.6008 765813.6348 -16.0290 -16.2930 PRESSURE: 218120 -72.5853 -99.2943 -37.1241 -75.2136 114.04 55.6306 -5.40866 137.011 -21.2027 GPRESSURE: 218120 -68.8266 -73.9222 -55.9837 -46.5811 214.457 85.0629 -84.5895 -101.191 -66.7594 PRESSAVG: 218120 -93.1088 -85.2594 -66.9673 -71.8488 151.72 -106.779 -19.572 -23.9167 -76.8792 GPRESSAVG: 218120 -94.0616 -83.4289 -72.7948 -81.8669 151.796 -112.272 -12.5563 -6.01883 -76.1836 TIMING: 218120 CPU: 690.249, 0.00310778/step Wall: 690.249, 0.00310778/step, 0.243339 hours remaining, 239.000000 MB of memory in use. ENERGY: 218120 3974.2126 20586.9833 14749.9171 260.0914 -202819.1647 2790.4674 118.7109 0.0000 52286.4199 -108052.3623 300.4908 -160338.7822 -107699.9782 300.1597 6.7505 26.2903 765031.2182 -6.0894 -6.1497 PRESSURE: 218160 -168.929 -173.752 156.688 -88.4018 -280.411 16.5286 171.65 52.6374 -424.434 GPRESSURE: 218160 -77.8473 -316.071 96.1072 36.9641 -309.836 45.1746 56.1269 -5.20759 -412.479 PRESSAVG: 218160 -114.252 -124.068 -8.26864 -75.3877 10.8059 67.2735 19.5053 129.92 27.0397 GPRESSAVG: 218160 -115.248 -127.689 -10.8675 -63.1623 4.63244 63.8121 -0.560535 116.537 33.3816 TIMING: 218160 CPU: 690.374, 0.0031084/step Wall: 690.374, 0.0031084/step, 0.243353 hours remaining, 239.000000 MB of memory in use. ENERGY: 218160 4026.4920 20633.1312 14829.6485 251.5696 -202973.3445 2832.2669 123.5030 0.0000 52213.5719 -108063.1614 300.0721 -160276.7333 -107708.3252 300.1489 -291.2582 -266.7209 766325.2956 -25.4687 -25.7446 PRESSURE: 218200 205.54 234.05 142.475 272.765 -29.8719 155.86 161.462 150.193 116.119 GPRESSURE: 218200 164.369 164.022 117.286 350.041 31.057 132.852 292.667 243.495 153.239 PRESSAVG: 218200 2.76424 37.9707 43.6396 106.984 -20.4782 -152.958 46.9262 -143.75 -15.7913 GPRESSAVG: 218200 2.18304 33.1001 44.7702 100.269 -9.11135 -154.501 53.6489 -134.533 -26.1306 TIMING: 218200 CPU: 690.497, 0.00308459/step Wall: 690.497, 0.00308459/step, 0.241455 hours remaining, 239.000000 MB of memory in use. ENERGY: 218200 4024.8943 20530.1379 14789.4202 241.2202 -203076.0327 3163.6322 120.6831 0.0000 52073.0269 -108133.0179 299.2644 -160206.0448 -107777.0910 299.3785 97.2627 116.2216 766100.7968 -11.1684 -11.0196 PRESSURE: 218240 -214.613 -260.424 -34.679 -287.645 25.1918 22.0546 10.0427 -47.1205 -336.282 GPRESSURE: 218240 -153.725 -177.148 -23.069 -259.274 -42.2375 18.7031 -28.898 107.483 -235.128 PRESSAVG: 218240 67.3669 -26.9374 50.3121 -20.3703 -33.6351 76.0095 79.8383 41.0861 -38.5341 GPRESSAVG: 218240 67.9855 -12.4464 52.3888 -23.1738 -43.8524 75.8693 86.9994 43.487 -29.3158 TIMING: 218240 CPU: 690.621, 0.00310148/step Wall: 690.621, 0.00310148/step, 0.242743 hours remaining, 239.000000 MB of memory in use. ENERGY: 218240 4052.7896 20606.4899 14765.8960 238.9055 -203083.0271 3099.5324 108.7150 0.0000 52045.5525 -108165.1461 299.1065 -160210.6986 -107801.9639 299.3185 -175.2347 -143.6969 765298.7154 -1.6008 -1.7276 PRESSURE: 218280 -254.369 131.758 12.4434 79.6914 58.9744 91.6965 75.0363 12.1591 -322.555 GPRESSURE: 218280 -211.551 211.073 45.2778 74.133 38.8869 167.388 77.5037 -51.6871 -284.752 PRESSAVG: 218280 -32.5454 98.9592 -75.0083 60.2815 45.2588 -29.5111 -17.6765 -106.686 11.5615 GPRESSAVG: 218280 -31.2167 100.441 -76.6258 57.4138 50.9618 -20.5299 -14.4378 -112.657 5.78622 TIMING: 218280 CPU: 690.745, 0.0031064/step Wall: 690.745, 0.0031064/step, 0.243093 hours remaining, 239.000000 MB of memory in use. ENERGY: 218280 3981.8074 20859.9873 14723.2466 251.1908 -203006.0402 2841.0596 120.7324 0.0000 51894.6928 -108333.3235 298.2395 -160228.0162 -107977.3286 299.7263 -172.6500 -152.4721 765055.0356 8.0916 8.5105 PRESSURE: 218320 -199.078 -24.6917 -179.794 -75.7418 -40.4029 -91.8435 -98.9561 -152.037 -347.092 GPRESSURE: 218320 -215.363 34.1184 -148.65 26.9951 11.5216 72.8804 -74.9291 -247.33 -319.923 PRESSAVG: 218320 -63.5804 27.1199 24.1224 -25.721 121.165 104.149 84.7767 29.7385 1.61716 GPRESSAVG: 218320 -65.1458 17.8677 26.0221 -12.5509 116.469 106.291 78.9993 24.2767 4.81292 TIMING: 218320 CPU: 690.869, 0.00309517/step Wall: 690.869, 0.00309517/step, 0.24218 hours remaining, 239.000000 MB of memory in use. ENERGY: 218320 3943.0325 20590.2684 14733.3188 246.5695 -203147.4883 2929.9634 126.2323 0.0000 52242.9311 -108335.1724 300.2408 -160578.1035 -107964.8080 299.7847 -195.5242 -174.5881 763701.3495 19.7340 18.7121 PRESSURE: 218360 -300.099 -7.20065 -144.83 -40.1554 6.68129 -32.0099 -12.2734 -87.7392 -136.034 GPRESSURE: 218360 -158.222 -156.228 -187.923 -36.2898 -26.1814 -142.746 48.4257 -48.7383 -178.17 PRESSAVG: 218360 -103.696 2.76938 -76.6581 -35.9989 154.538 28.3815 42.3741 -29.6852 -40.0566 GPRESSAVG: 218360 -103.977 -1.13158 -79.8525 -45.0689 160.948 16.8768 31.3084 -24.7194 -43.1217 TIMING: 218360 CPU: 690.993, 0.00310349/step Wall: 690.993, 0.00310349/step, 0.242797 hours remaining, 239.000000 MB of memory in use. ENERGY: 218360 4035.8365 20611.9581 14793.2959 267.4339 -203285.9534 2905.4726 121.7886 0.0000 52204.4897 -108345.6780 300.0199 -160550.1677 -107979.2435 299.9810 -143.1506 -120.8577 763429.5739 3.5953 4.6163 PRESSURE: 218400 289.294 58.7668 -223.824 40.8456 -123.488 4.80458 -110.826 -37.1922 -113.61 GPRESSURE: 218400 255.918 141.51 -228.611 -67.6796 -54.2868 60.059 4.99547 -53.9611 -68.6282 PRESSAVG: 218400 0.148078 15.039 -145.746 -14.8667 31.3561 -27.929 -20.552 -65.7685 -66.2896 GPRESSAVG: 218400 4.6203 13.7163 -147.008 -11.8453 28.0045 -25.7976 -2.96436 -70.1805 -67.8457 TIMING: 218400 CPU: 691.117, 0.00310244/step Wall: 691.117, 0.00310244/step, 0.242679 hours remaining, 239.000000 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: 218400 3960.2717 20570.5302 14735.9333 258.2266 -202798.5495 2790.8864 127.0915 0.0000 52030.5787 -108325.0312 299.0205 -160355.6099 -107949.9931 299.3466 17.3986 44.3343 764869.5293 -11.5951 -11.7403 PRESSURE: 218440 300.449 11.8241 176.941 -4.80227 199.599 21.7472 273.742 -72.6927 572.628 GPRESSURE: 218440 316.885 -61.0668 145.988 -29.8988 251.17 33.1884 153.831 -96.9424 614.609 PRESSAVG: 218440 3.27944 25.5011 -66.7419 13.3876 52.1106 77.7518 40.8357 15.1285 11.075 GPRESSAVG: 218440 -1.65367 28.5609 -64.5682 8.23538 54.3458 80.7603 30.7459 15.3423 14.7474 TIMING: 218440 CPU: 691.24, 0.00307837/step Wall: 691.24, 0.00307837/step, 0.240762 hours remaining, 239.000000 MB of memory in use. ENERGY: 218440 3950.2025 20484.4749 14767.6689 252.3736 -203582.2509 3351.3637 119.8714 0.0000 52437.3156 -108218.9804 301.3580 -160656.2960 -107859.1535 299.8484 357.5586 394.2214 762600.5958 22.1550 22.4799 PRESSURE: 218480 7.57935 -68.89 -315.82 -93.8766 112.835 173.396 -264.811 84.6703 -33.0277 GPRESSURE: 218480 -9.50338 -137.901 -213.201 7.71424 162.127 149.36 -265.121 106.567 -2.64781 PRESSAVG: 218480 -59.044 -57.6005 -117.814 -72.4165 46.1662 97.9046 -51.3776 -6.30118 -28.3307 GPRESSAVG: 218480 -56.5787 -56.1326 -123.027 -67.2251 47.6319 92.2724 -54.8314 -1.03946 -34.2375 TIMING: 218480 CPU: 691.365, 0.00310578/step Wall: 691.365, 0.00310579/step, 0.242872 hours remaining, 239.000000 MB of memory in use. ENERGY: 218480 4000.6705 20770.7883 14713.5727 249.8324 -203023.6678 2850.3433 117.0785 0.0000 52115.9154 -108205.4667 299.5109 -160321.3821 -107846.5197 300.3399 29.1289 49.9920 763733.3395 -13.7362 -14.3948 PRESSURE: 218520 -365.68 -93.1827 107.958 -137.412 -74.8779 131.581 66.3265 66.0238 -231.49 GPRESSURE: 218520 -354.461 -238.541 188.959 -81.0956 1.03862 125.162 -67.8661 13.9113 -244.428 PRESSAVG: 218520 27.3654 25.7822 -68.1642 -12.4785 82.1495 137.554 -64.0638 58.6673 42.7604 GPRESSAVG: 218520 28.8487 20.7279 -64.2048 -15.3441 79.7021 141.946 -63.9815 57.2904 45.2955 TIMING: 218520 CPU: 691.488, 0.00308331/step Wall: 691.488, 0.00308331/step, 0.241081 hours remaining, 239.000000 MB of memory in use. ENERGY: 218520 4024.1081 20617.6855 14824.0124 260.9797 -202925.2578 2894.6860 119.5797 0.0000 52075.1771 -108109.0293 299.2768 -160184.2064 -107747.3828 299.7687 -224.0157 -199.2835 764895.4117 50.7584 51.2821 PRESSURE: 218560 -327.341 -294.093 -47.3792 -301.137 -370.925 -90.5267 -175.288 -149.415 -376.446 GPRESSURE: 218560 -266.821 -192.905 46.6155 -282.296 -398.571 -54.9058 -78.694 -85.9785 -356 PRESSAVG: 218560 -23.387 -120.681 48.0229 -148.714 -65.2408 63.6077 -38.0119 0.397682 -37.4602 GPRESSAVG: 218560 -23.3506 -113.727 49.4582 -145.917 -60.8047 62.5904 -29.4285 4.3 -41.8719 TIMING: 218560 CPU: 691.611, 0.00308547/step Wall: 691.611, 0.00308547/step, 0.241215 hours remaining, 239.000000 MB of memory in use. ENERGY: 218560 4042.4889 20647.3275 14740.5582 252.4855 -202729.2181 2559.4006 118.3686 0.0000 52177.0813 -108191.5074 299.8624 -160368.5887 -107813.4709 299.7616 -358.2375 -340.4639 765971.5974 -42.0294 -42.0091 PRESSURE: 218600 -259.967 -111.266 30.7281 -68.8991 170.619 116.563 -42.5028 71.5283 286.862 GPRESSURE: 218600 -157.908 -74.2672 -4.72984 18.3062 246.429 164.008 -9.86784 100.14 195.052 PRESSAVG: 218600 -156.554 -145.382 -2.28474 -128.728 105.412 108.387 -107.275 59.3851 -77.0111 GPRESSAVG: 218600 -153.939 -148.452 -4.05657 -122.873 99.2695 110.155 -105.939 44.7956 -72.1159 TIMING: 218600 CPU: 691.737, 0.00312807/step Wall: 691.737, 0.00312807/step, 0.244511 hours remaining, 239.000000 MB of memory in use. ENERGY: 218600 4005.4875 20531.2815 14786.1587 238.4558 -203192.0889 3019.2843 104.0232 0.0000 52393.2899 -108114.1080 301.1050 -160507.3979 -107754.5750 300.1281 65.8379 94.5243 764886.5957 -42.7175 -42.2619 PRESSURE: 218640 278.204 -281.407 -7.81533 -222.084 -203.098 143.325 -23.2085 119.127 42.1922 GPRESSURE: 218640 299.3 -250.992 -74.8049 -270.178 -216.809 157.224 -77.1304 22.037 109.621 PRESSAVG: 218640 -16.581 -80.6537 99.2343 -23.7265 -17.0496 201.53 53.3806 154.084 -16.1074 GPRESSAVG: 218640 -23.1438 -80.9951 96.3326 -30.1027 -12.6946 200.282 50.8839 154.947 -13.1685 TIMING: 218640 CPU: 691.861, 0.00310838/step Wall: 691.861, 0.00310838/step, 0.242937 hours remaining, 239.000000 MB of memory in use. ENERGY: 218640 4003.8567 20651.5981 14701.1046 257.4075 -203083.0726 3126.8536 109.5860 0.0000 52078.2268 -108154.4392 299.2943 -160232.6659 -107789.7984 299.2130 39.0993 64.0374 765398.6980 -16.5793 -16.3356 PRESSURE: 218680 34.3173 104.738 57.1098 176.411 100.208 -220.138 72.0468 -201.953 17.7483 GPRESSURE: 218680 88.7142 -19.087 88.2738 243.21 169.815 -155.888 38.4755 -236.942 -27.8232 PRESSAVG: 218680 -3.13404 -44.8784 -7.70347 13.2118 81.7928 -82.5772 -6.0556 -74.8011 -30.6572 GPRESSAVG: 218680 2.48934 -41.5823 -2.43116 5.22328 79.0146 -81.8115 -1.60904 -58.9858 -33.7613 TIMING: 218680 CPU: 691.985, 0.00311303/step Wall: 691.985, 0.00311302/step, 0.243266 hours remaining, 239.000000 MB of memory in use. ENERGY: 218680 3886.1704 20538.4823 14757.3699 241.4312 -203204.5432 3198.5023 110.0311 0.0000 52322.4636 -108150.0925 300.6979 -160472.5561 -107775.5084 299.4897 50.7578 76.9021 764151.0874 16.0005 15.9142 PRESSURE: 218720 -127.43 -29.6637 -64.3206 16.0769 -110.41 -48.2236 -24.9745 -125.792 -250.884 GPRESSURE: 218720 -180.15 -115.531 -114.039 -3.28773 -19.6134 -42.9662 -65.4177 -247.136 -225.242 PRESSAVG: 218720 -50.3618 -55.2419 -103.001 11.8713 88.1863 -34.4942 -78.5073 -67.4659 15.695 GPRESSAVG: 218720 -53.1805 -60.1811 -98.859 17.0333 91.1012 -39.3749 -91.0146 -75.7423 15.9645 TIMING: 218720 CPU: 692.11, 0.00310517/step Wall: 692.11, 0.00310516/step, 0.242616 hours remaining, 239.000000 MB of memory in use. ENERGY: 218720 3982.9528 20634.9536 14820.3198 235.3689 -202882.3872 2984.0640 109.7590 0.0000 52040.8682 -108074.1010 299.0796 -160114.9691 -107707.0878 300.0359 -162.9078 -141.6683 765008.5779 17.8398 17.9618 PRESSURE: 218760 -101.935 -241.995 35.7297 -200.189 -75.0036 -75.8333 93.025 -82.153 51.0315 GPRESSURE: 218760 14.838 -79.5546 49.6398 -233.026 -71.0011 -92.6179 47.2208 -21.1742 -4.36598 PRESSAVG: 218760 -51.1455 -138.151 -140.025 -99.7515 -25.3371 -0.25074 -75.7271 -41.6854 -3.51389 GPRESSAVG: 218760 -48.2625 -136.747 -138.262 -94.3116 -31.9186 0.763492 -56.5829 -28.0424 0.0850057 TIMING: 218760 CPU: 692.235, 0.00314197/step Wall: 692.235, 0.00314197/step, 0.245458 hours remaining, 239.000000 MB of memory in use. ENERGY: 218760 3978.7954 20462.2590 14773.1554 236.6702 -203041.8895 2991.9051 115.6630 0.0000 52432.8558 -108050.5857 301.3323 -160483.4414 -107679.4704 299.6810 -41.9692 -20.1763 764303.6749 -26.6655 -26.6987 PRESSURE: 218800 309.905 -83.1514 -149.911 -52.7211 46.7975 -248.574 -147.897 -193.789 160.284 GPRESSURE: 218800 245.087 -44.638 -171.929 -78.8875 82.6322 -199.97 -106.772 -114.399 274.987 PRESSAVG: 218800 -26.2468 -93.6542 87.3434 -56.2316 -70.6103 -18.3544 115.393 3.55087 17.8609 GPRESSAVG: 218800 -22.6723 -91.027 81.702 -56.5935 -68.1176 -14.936 95.3788 -12.6172 12.7099 TIMING: 218800 CPU: 692.361, 0.0031517/step Wall: 692.361, 0.00315169/step, 0.246182 hours remaining, 239.000000 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: 218800 3916.9052 20483.4610 14763.8636 247.5943 -203276.2789 3287.5901 119.5882 0.0000 52346.2868 -108110.9898 300.8348 -160457.2765 -107741.7993 300.3450 172.3288 200.9019 763768.0791 -26.3321 -26.0266 PRESSURE: 218840 77.8831 -21.6658 -123.027 -55.9825 377.79 56.4761 -100.532 200.178 -110.918 GPRESSURE: 218840 109.056 -43.9734 -118.921 33.6175 358.059 102.051 -49.8096 113.548 -51.7269 PRESSAVG: 218840 -24.5983 -48.3489 0.590432 -38.7818 107.061 -164.373 4.177 -54.0086 -1.41246 GPRESSAVG: 218840 -30.5099 -46.8669 -7.5964 -40.6203 113.054 -171.695 18.0848 -51.5707 -2.81482 TIMING: 218840 CPU: 692.488, 0.00315426/step Wall: 692.488, 0.00315426/step, 0.246348 hours remaining, 239.000000 MB of memory in use. ENERGY: 218840 4062.9053 20540.6311 14791.9566 217.4532 -202902.1617 3070.1867 107.3263 0.0000 51997.9946 -108113.7079 298.8332 -160111.7024 -107750.7338 299.8543 114.9187 138.4627 764533.3868 27.0168 26.5764 PRESSURE: 218880 25.0276 239.396 383.461 190.719 -189.464 58.0808 392.323 125.939 -172.344 GPRESSURE: 218880 12.5631 188.722 320.759 207.887 -164.435 -10.0606 290.417 5.05466 -95.2996 PRESSAVG: 218880 -30.9607 145.575 -32.2195 103.642 28.1477 10.8141 -10.9319 115.969 -65.8748 GPRESSAVG: 218880 -29.5703 135.765 -20.6357 104.911 21.8076 14.0476 -26.4964 112.535 -59.4428 TIMING: 218880 CPU: 692.611, 0.0030836/step Wall: 692.611, 0.0030836/step, 0.240795 hours remaining, 239.000000 MB of memory in use. ENERGY: 218880 4018.7814 20487.5716 14795.6824 256.1273 -202865.7466 3097.3273 110.8094 0.0000 52027.0681 -108072.3790 299.0003 -160099.4471 -107702.0410 299.0989 -112.2603 -82.3905 765314.0180 -22.8959 -22.4019 PRESSURE: 218920 242.732 12.4888 76.0219 -21.4289 262.493 64.1183 32.9475 57.8015 -129.463 GPRESSURE: 218920 220.48 103.067 127.613 45.9474 288.22 52.8247 -23.095 139.693 -76.096 PRESSAVG: 218920 -104.149 19.1442 54.6181 -19.829 31.7394 -2.5688 38.0731 20.5773 3.11253 GPRESSAVG: 218920 -107.537 29.5018 50.3206 -18.3496 36.0056 -2.30787 55.4872 16.1971 1.71669 TIMING: 218920 CPU: 692.734, 0.00308198/step Wall: 692.734, 0.00308198/step, 0.240634 hours remaining, 239.000000 MB of memory in use. ENERGY: 218920 4026.4221 20491.7998 14825.6247 247.2630 -203446.5370 3306.6021 114.0832 0.0000 52272.2270 -108162.5150 300.4092 -160434.7421 -107801.5090 300.0532 125.2543 144.2013 764032.5781 -23.0989 -23.2715 PRESSURE: 218960 53.4911 107.135 327.536 80.8539 552.147 -2.33392 202.451 -4.82907 -249.168 GPRESSURE: 218960 132.823 76.211 434.285 -61.2917 560.49 -51.5078 142.469 -0.990529 -234.152 PRESSAVG: 218960 -21.9404 5.02478 102.463 -32.6206 33.0127 84.9517 22.0727 69.8285 42.9122 GPRESSAVG: 218960 -17.2536 3.63384 98.3738 -42.3707 26.9457 83.6618 13.6937 83.0748 43.2264 TIMING: 218960 CPU: 692.859, 0.00311476/step Wall: 692.859, 0.00311476/step, 0.243159 hours remaining, 239.000000 MB of memory in use. ENERGY: 218960 3980.8440 20504.2018 14746.4761 254.4010 -203327.1111 3202.2031 115.8582 0.0000 52198.0925 -108325.0345 299.9832 -160523.1270 -107949.1058 299.5134 118.8235 153.0539 764066.3728 17.9948 17.6395 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: 219000 19.8109 45.578 -309.685 45.8866 386.864 150.666 -435.08 152.995 -74.3721 GPRESSURE: 219000 -5.42457 16.8391 -279.875 51.8467 470.279 94.4042 -268.405 47.9907 -66.7183 PRESSAVG: 219000 -73.8413 -12.3893 80.3832 -28.5673 95.684 99.3511 -47.5739 90.2671 -47.4978 GPRESSAVG: 219000 -82.3622 -12.4943 87.8606 -30.8251 104.799 115.194 -45.0531 77.7731 -48.1262 TIMING: 219000 CPU: 693.076, 0.00542896/step Wall: 693.076, 0.00542896/step, 0.423761 hours remaining, 239.000000 MB of memory in use. ENERGY: 219000 3960.5405 20491.5227 14739.5753 232.3780 -203180.6336 3105.1179 115.5468 0.0000 52072.1104 -108463.8419 299.2591 -160535.9523 -108099.9056 298.8104 110.7676 132.7120 765665.1725 -8.5517 -8.5632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 219000 PRESSURE: 219040 290.919 -35.5325 391.821 -14.402 188.551 -29.7676 273.746 -3.22148 -686.546 GPRESSURE: 219040 223.156 -21.053 328.859 -25.8437 231.265 -30.0183 214.992 -27.7622 -567.91 PRESSAVG: 219040 -48.8796 -75.0719 118.121 -59.6131 168.322 -23.584 -3.73819 5.10006 -58.2004 GPRESSAVG: 219040 -41.9788 -72.1699 109.926 -49.0994 163.275 -37.5578 -6.24736 11.4312 -61.2905 TIMING: 219040 CPU: 693.219, 0.00358621/step Wall: 693.219, 0.0035862/step, 0.279883 hours remaining, 239.000000 MB of memory in use. ENERGY: 219040 4051.0065 20626.7744 14779.3541 238.2107 -203758.7471 3387.4239 115.2119 0.0000 52114.4318 -108446.3337 299.5024 -160560.7655 -108093.4491 299.1850 -69.0255 -37.8297 765056.4509 20.4141 20.0018 PRESSURE: 219080 -110.408 28.4595 199.373 69.0502 -152.605 90.4376 109.091 30.348 -244.739 GPRESSURE: 219080 -182.8 89.8183 128.254 -10.9887 -59.273 78.2701 64.4506 84.0858 -216.314 PRESSAVG: 219080 -73.7873 -117.417 5.4457 -96.9682 229.61 48.0735 -95.3388 17.7244 -0.751032 GPRESSAVG: 219080 -77.1271 -122.274 9.35986 -104.059 229.269 42.6475 -89.7842 14.4142 3.74216 TIMING: 219080 CPU: 693.343, 0.00310308/step Wall: 693.343, 0.00310309/step, 0.242144 hours remaining, 239.000000 MB of memory in use. ENERGY: 219080 4020.1083 20636.6976 14723.3043 247.5825 -203295.8455 2991.5225 122.8415 0.0000 52127.1482 -108426.6404 299.5754 -160553.7886 -108069.4516 298.9784 -169.2508 -152.7957 765533.6777 51.6906 51.9615 PRESSURE: 219120 -350.248 107.14 110.979 154.746 -430.176 87.2654 -57.8066 -41.3947 -54.8672 GPRESSURE: 219120 -222.527 37.3865 155.802 234.03 -476.169 59.5841 -120.691 28.0107 -39.6161 PRESSAVG: 219120 -66.3167 -42.9211 82.7151 7.66359 -16.345 105.604 -46.6757 8.92183 48.0746 GPRESSAVG: 219120 -64.899 -36.7452 86.7474 14.4399 -18.3178 105.961 -53.6335 25.7998 48.4761 TIMING: 219120 CPU: 693.467, 0.0030874/step Wall: 693.467, 0.00308739/step, 0.240885 hours remaining, 239.000000 MB of memory in use. ENERGY: 219120 4080.6999 20718.0547 14738.0591 232.0534 -202936.5553 2886.5213 121.0932 0.0000 51859.2167 -108300.8571 298.0356 -160160.0737 -107948.5827 299.6371 -278.4305 -246.1040 767187.3132 -11.5291 -11.5802 PRESSURE: 219160 -103.285 -90.1942 100.53 -40.4089 -108.393 -72.2988 -29.7873 -179.332 511.257 GPRESSURE: 219160 -151.352 -110.844 15.1497 56.8275 -36.9173 21.1335 61.2294 -254.929 565.873 PRESSAVG: 219160 24.2127 4.68516 179.497 48.742 -42.5509 181.447 25.5973 62.2172 -51.8166 GPRESSAVG: 219160 24.9643 -1.14802 172.162 40.7347 -42.751 180.92 28.3282 53.6483 -51.2952 TIMING: 219160 CPU: 693.59, 0.00307375/step Wall: 693.59, 0.00307375/step, 0.239786 hours remaining, 239.000000 MB of memory in use. ENERGY: 219160 4044.7425 20603.3743 14745.2096 243.3903 -203197.8556 3232.5104 120.7589 0.0000 51909.9733 -108297.8964 298.3273 -160207.8697 -107935.1108 299.6981 99.8598 125.8678 765523.8520 -23.3850 -23.0273 PRESSURE: 219200 -191.512 -29.4661 402.584 12.2064 125.397 -174.96 326.055 -241.353 97.8707 GPRESSURE: 219200 -183.475 129.592 430.381 -40.0627 182.744 -139.09 346.13 -256.471 113.211 PRESSAVG: 219200 -32.6705 -72.4584 124.2 -24.061 23.8286 22.3948 21.439 -59.0549 -34.6624 GPRESSAVG: 219200 -38.5991 -68.6849 126.923 -21.4499 29.1601 31.1919 22.2422 -76.8803 -34.8489 TIMING: 219200 CPU: 693.713, 0.00308853/step Wall: 693.713, 0.00308853/step, 0.240905 hours remaining, 239.000000 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: 219200 4005.6331 20798.8706 14814.4085 244.8253 -203365.2056 3042.3244 119.7548 0.0000 52014.9465 -108324.4426 298.9306 -160339.3891 -107968.4198 299.1420 10.5854 37.4934 765131.4442 -14.5014 -14.7626 PRESSURE: 219240 -177.702 -40.7551 160.238 -27.1196 -114.609 204.955 66.0802 184.932 -325.72 GPRESSURE: 219240 -217.908 -84.7038 129.143 -86.5649 -63.5741 173.993 66.0443 173.852 -256.831 PRESSAVG: 219240 -18.8987 -134.718 113.68 -102.87 0.164328 -31.9387 26.5358 -72.3542 -30.4325 GPRESSAVG: 219240 -13.1088 -144.16 116.314 -108.402 -4.06983 -36.0299 22.6793 -52.9443 -30.7838 TIMING: 219240 CPU: 693.839, 0.00313939/step Wall: 693.839, 0.0031394/step, 0.244838 hours remaining, 239.000000 MB of memory in use. ENERGY: 219240 3976.0207 20552.8759 14794.6707 253.0423 -203094.9383 2802.2536 106.1481 0.0000 52184.7541 -108425.1730 299.9065 -160609.9271 -108062.3083 299.4282 -206.0103 -179.4378 766073.9944 -16.3890 -15.9875 PRESSURE: 219280 -106.972 30.0507 19.4438 6.24341 87.6911 -139.445 -7.02334 -124.297 168.993 GPRESSURE: 219280 -71.4849 -34.6135 -62.6229 42.1799 112.025 -126.808 8.53919 -165.009 202.333 PRESSAVG: 219280 -97.8065 -65.7675 51.5654 -77.7568 73.6964 97.8468 -9.80248 101.776 19.2441 GPRESSAVG: 219280 -103.732 -49.2016 49.6359 -69.8436 74.9885 101.847 1.31906 98.9456 23.4067 TIMING: 219280 CPU: 693.963, 0.00310438/step Wall: 693.963, 0.00310439/step, 0.242073 hours remaining, 239.000000 MB of memory in use. ENERGY: 219280 4012.3472 20531.0951 14786.7757 261.6198 -203375.3135 3188.1898 108.5347 0.0000 52023.2772 -108463.4740 298.9785 -160486.7511 -108102.5674 298.4635 49.9040 80.9576 765000.6387 -1.6220 -1.7789 PRESSURE: 219320 83.493 9.85357 -190.503 -6.26088 154.612 79.5616 -200.28 44.7341 -58.315 GPRESSURE: 219320 118.244 -29.8008 -202.637 -56.4923 176.054 72.9556 -201.916 -27.192 -30.8669 PRESSAVG: 219320 -60.3674 -85.5238 -18.5717 -104.246 2.92649 54.9625 -33.3509 49.4711 -54.6419 GPRESSAVG: 219320 -57.3548 -99.8181 -15.3868 -111.783 5.1496 47.1422 -36.4132 45.4281 -58.2197 TIMING: 219320 CPU: 694.087, 0.0031052/step Wall: 694.087, 0.00310521/step, 0.242103 hours remaining, 239.000000 MB of memory in use. ENERGY: 219320 3957.6940 20663.6634 14697.5959 262.4557 -203389.8895 3113.9026 117.1252 0.0000 52061.5420 -108515.9107 299.1984 -160577.4527 -108157.9763 299.0224 59.9300 87.8104 764850.6376 -37.3609 -36.8083 PRESSURE: 219360 -73.3408 -66.2391 190.404 -53.1706 117.331 -215.322 215.071 -257.045 -67.1762 GPRESSURE: 219360 -58.6685 -136.878 202.867 -120.6 130.243 -318.702 220.156 -136.69 -9.52001 PRESSAVG: 219360 7.81089 -97.3383 -17.0527 -103.307 17.3141 -29.1341 -11.3006 -69.915 -14.7954 GPRESSAVG: 219360 6.58578 -85.1526 -16.0238 -96.807 17.1469 -32.0798 -21.4826 -74.2808 -14.7267 TIMING: 219360 CPU: 694.211, 0.00309381/step Wall: 694.211, 0.0030938/step, 0.241179 hours remaining, 239.000000 MB of memory in use. ENERGY: 219360 3991.6990 20568.9542 14737.3661 253.0210 -203499.4149 3306.9712 112.1374 0.0000 52060.2665 -108468.9996 299.1911 -160529.2660 -108112.0920 299.7200 -7.7288 20.6847 764839.5512 3.4432 3.0020 PRESSURE: 219400 125.186 -302.242 39.104 -243.315 -80.166 161.12 60.839 104.296 16.166 GPRESSURE: 219400 113.299 -201.458 -76.7225 -152.889 32.4918 239.962 169.655 144.683 -16.0992 PRESSAVG: 219400 -62.8223 -85.2206 -78.5858 -43.4208 25.2035 71.0635 -44.8425 17.1202 56.3976 GPRESSAVG: 219400 -61.6736 -98.1862 -80.0254 -47.7477 25.5915 80.8863 -33.571 19.6246 56.4666 TIMING: 219400 CPU: 694.335, 0.00309205/step Wall: 694.335, 0.00309206/step, 0.241009 hours remaining, 239.000000 MB of memory in use. ENERGY: 219400 3965.5999 20421.1267 14792.3815 253.4387 -203172.6971 3105.6378 116.0317 0.0000 52038.5665 -108479.9143 299.0664 -160518.4807 -108113.2104 299.1744 20.3953 43.2305 765174.9004 6.2596 6.7948 PRESSURE: 219440 182.193 -338.331 -111.994 -333.88 126.807 43.0284 -120.895 36.5954 -75.2226 GPRESSURE: 219440 259.366 -256.921 -129.762 -242.229 55.1306 83.8676 -71.8112 -56.6193 -19.0835 PRESSAVG: 219440 100.037 -208.243 11.334 -169.256 -101.68 5.91923 18.8595 -40.1081 -21.5964 GPRESSAVG: 219440 95.0769 -194.241 13.7486 -157.794 -94.922 2.86719 7.74478 -31.725 -25.9199 TIMING: 219440 CPU: 694.458, 0.00308534/step Wall: 694.458, 0.00308533/step, 0.24045 hours remaining, 239.000000 MB of memory in use. ENERGY: 219440 3917.3552 20666.5413 14710.6258 241.1568 -202834.3555 2831.9135 118.8780 0.0000 51758.0862 -108589.7989 297.4544 -160347.8850 -108229.1983 298.4589 77.9256 98.4712 764797.0758 -7.7467 -8.5884 PRESSURE: 219480 -81.445 -38.9412 277.666 -34.1556 -200.174 29.2377 157.513 87.69 -66.8064 GPRESSURE: 219480 -132.299 -68.6857 264.046 -80.0724 -77.0921 42.4531 102.234 -29.2342 -60.6151 PRESSAVG: 219480 8.94172 -84.1037 138.68 -79.6977 80.537 -64.6406 71.981 -28.9084 34.1654 GPRESSAVG: 219480 13.7888 -107.694 127.955 -85.5934 75 -62.2089 84.1007 -36.5509 34.9473 TIMING: 219480 CPU: 694.582, 0.00308778/step Wall: 694.582, 0.00308777/step, 0.240606 hours remaining, 239.000000 MB of memory in use. ENERGY: 219480 3989.6636 20457.6561 14778.9412 253.8245 -202959.4606 2957.3161 114.2425 0.0000 51746.3235 -108661.4932 297.3868 -160407.8166 -108303.5254 298.2226 -116.1417 -90.0019 765207.4998 41.2147 41.2454 PRESSURE: 219520 -103.685 4.43845 253.57 -30.3203 -120.686 -76.1362 148.266 -36.3402 262.56 GPRESSURE: 219520 -22.6664 114.308 248.697 -3.98179 -198.453 -83.4217 159.188 90.4305 312.423 PRESSAVG: 219520 53.8514 -109.867 185.513 -122.372 -101.493 -100.874 77.8116 -58.005 -22.9933 GPRESSAVG: 219520 50.627 -98.6623 189.487 -109.565 -106.458 -110.809 73.4865 -53.7755 -16.8195 TIMING: 219520 CPU: 694.707, 0.00312942/step Wall: 694.707, 0.00312942/step, 0.243817 hours remaining, 239.000000 MB of memory in use. ENERGY: 219520 3974.2133 20707.1814 14776.4082 253.5448 -202839.7579 2667.4500 117.0947 0.0000 51848.7148 -108495.1508 297.9753 -160343.8656 -108140.6760 298.2662 12.7298 30.4346 765104.3507 -23.5449 -24.2169 PRESSURE: 219560 12.5959 32.2734 143.079 -68.1922 -279.585 -109.561 66.9372 -22.7703 -94.9669 GPRESSURE: 219560 65.4876 -38.6759 234.067 -52.7429 -198.871 -119.756 44.6038 -8.85817 -157.935 PRESSAVG: 219560 -6.29618 52.3892 137.002 -12.5342 -70.3775 -65.6406 38.8928 -4.88402 -42.617 GPRESSAVG: 219560 1.68977 47.8936 141.716 -20.6252 -72.3667 -60.5887 40.2225 -1.89273 -47.0224 TIMING: 219560 CPU: 694.83, 0.00308704/step Wall: 694.83, 0.00308704/step, 0.240481 hours remaining, 239.000000 MB of memory in use. ENERGY: 219560 3984.8447 20579.6107 14749.6730 232.0495 -202853.3166 2767.7016 111.6617 0.0000 51990.4553 -108437.3201 298.7899 -160427.7754 -108074.0110 298.5286 -120.6521 -97.1063 764489.3000 -39.7636 -39.2331 PRESSURE: 219600 173.737 101.203 -93.6973 1.50311 301.329 128.612 -128.654 204.491 18.7341 GPRESSURE: 219600 227.504 189.574 -61.2288 5.06499 218.27 132.182 -138.935 150.231 123.382 PRESSAVG: 219600 43.3269 -4.48467 69.5119 -115.963 89.4339 -55.0918 23.802 36.719 63.125 GPRESSAVG: 219600 39.1411 6.1374 83.0816 -122.19 91.2899 -59.8477 14.5938 33.1255 64.6975 TIMING: 219600 CPU: 694.955, 0.00311811/step Wall: 694.955, 0.00311811/step, 0.242866 hours remaining, 239.000000 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: 219600 4002.0494 20560.0481 14824.5675 255.9514 -202787.9526 2651.3939 114.4526 0.0000 51895.7344 -108483.7552 298.2455 -160379.4896 -108116.8082 298.3132 164.6003 189.7186 763321.6350 65.2953 65.0428 PRESSURE: 219640 -216.674 31.3657 25.5162 -46.5689 -95.5788 9.6086 20.1214 28.3282 343.463 GPRESSURE: 219640 -145.366 31.9572 -23.9792 -81.6772 13.297 -7.47367 -117.083 12.3318 247.888 PRESSAVG: 219640 -67.9056 96.438 35.1348 3.48849 98.4939 -82.5484 19.0755 -37.3929 -24.599 GPRESSAVG: 219640 -68.4198 87.9206 21.0152 1.30194 101.519 -70.2467 17.3075 -30.5405 -27.6721 TIMING: 219640 CPU: 695.079, 0.00309445/step Wall: 695.079, 0.00309445/step, 0.240989 hours remaining, 239.000000 MB of memory in use. ENERGY: 219640 3988.8030 20484.8351 14773.4576 255.9741 -202871.4347 2688.8337 119.5194 0.0000 52129.2261 -108430.7857 299.5874 -160560.0118 -108062.4333 298.7319 10.4035 38.6065 763613.6735 1.9964 1.8089 PRESSURE: 219680 -321.51 -64.8196 -217.606 -90.8556 -314.219 -109.549 -192.956 -98.5667 -135.573 GPRESSURE: 219680 -324.582 -27.2787 -150.551 -79.1946 -341.341 -144.43 -34.4031 -64.6634 -32.7739 PRESSAVG: 219680 -93.7704 46.7006 -21.5447 -3.92895 41.9552 21.81 -10.3783 37.5305 17.7326 GPRESSAVG: 219680 -92.874 49.907 -14.1929 4.55843 41.1293 20.5545 -11.9519 28.8575 18.6155 TIMING: 219680 CPU: 695.205, 0.00315304/step Wall: 695.205, 0.00315304/step, 0.245517 hours remaining, 239.000000 MB of memory in use. ENERGY: 219680 3979.8015 20684.5579 14781.2912 253.4525 -203067.8384 2861.5912 124.1956 0.0000 52029.8049 -108353.1437 299.0160 -160382.9487 -108004.2125 299.3405 -257.1005 -232.8989 763511.4149 -11.3609 -11.0431 PRESSURE: 219720 -297.366 108.727 32.6759 122.218 -337.766 -153.209 59.8162 -130.841 143.41 GPRESSURE: 219720 -309.18 178.051 74.2456 28.269 -248.573 -66.6889 51.7927 -140.381 141.344 PRESSAVG: 219720 -50.9879 -12.5877 -19.5347 -19.8466 19.7881 10.8934 8.87032 29.7715 34.8512 GPRESSAVG: 219720 -52.9139 -9.54709 -22.0589 -32.3536 18.4621 4.73856 13.5611 24.2489 39.334 TIMING: 219720 CPU: 695.33, 0.00311596/step Wall: 695.33, 0.00311596/step, 0.242595 hours remaining, 239.000000 MB of memory in use. ENERGY: 219720 3976.0415 20651.7927 14798.4921 235.2126 -203183.6217 2963.6637 117.6508 0.0000 51979.7159 -108461.0525 298.7281 -160440.7684 -108095.7949 299.2727 -163.9074 -138.8030 763891.0394 1.2171 1.6274 PRESSURE: 219760 -46.3562 254.333 -54.408 313.24 -184.147 -106.611 2.5753 -42.9443 -154.956 GPRESSURE: 219760 -16.6418 163.271 -55.7486 297.16 -150.651 -7.05013 -44.1755 -123.022 -124.436 PRESSAVG: 219760 27.5722 0.423615 -35.8569 37.8475 -9.37518 -48.9103 1.68162 -10.4176 52.0618 GPRESSAVG: 219760 29.9741 -2.296 -43.7476 43.2327 -9.9013 -51.942 12.7167 -7.69831 50.4423 TIMING: 219760 CPU: 695.454, 0.00311529/step Wall: 695.454, 0.00311529/step, 0.242508 hours remaining, 239.000000 MB of memory in use. ENERGY: 219760 3937.6040 20511.7000 14788.9527 217.8075 -202808.6635 2944.4625 113.5531 0.0000 51831.6565 -108462.9272 297.8772 -160294.5837 -108092.5052 298.6853 -128.4865 -97.2429 764977.7049 23.4196 23.5050 PRESSURE: 219800 -21.1034 -347.417 -314.398 -270.242 -14.7375 -115.075 -228.749 -60.4917 -125.706 GPRESSURE: 219800 11.9537 -277.802 -285.68 -151.81 0.105873 -147.666 -147.404 23.0324 -111.213 PRESSAVG: 219800 3.69336 -98.9868 -150.842 -24.9167 -17.2272 80.6176 -71.7255 146.894 -62.445 GPRESSAVG: 219800 1.56272 -93.5185 -147.887 -21.2056 -18.5788 86.7123 -86.678 148.813 -60.7033 TIMING: 219800 CPU: 695.578, 0.00309422/step Wall: 695.578, 0.00309422/step, 0.240833 hours remaining, 239.000000 MB of memory in use. ENERGY: 219800 3962.8156 20561.3022 14806.6330 244.7278 -203218.4856 3097.0249 115.4753 0.0000 51971.5259 -108458.9811 298.6811 -160430.5070 -108100.5296 298.7812 -53.8490 -33.0512 764297.2596 -25.3263 -25.9065 PRESSURE: 219840 285.439 -92.155 18.8363 6.2125 86.4839 290.561 54.6736 312.15 129.443 GPRESSURE: 219840 376.148 -244.651 23.3458 -21.3914 73.3774 288.612 -46.7786 146.246 139.76 PRESSAVG: 219840 -52.5233 -85.2164 -86.8105 1.5376 58.7794 11.9824 -24.0809 41.0777 71.0457 GPRESSAVG: 219840 -44.3516 -88.4478 -79.175 -2.56253 58.8209 7.85421 -13.2429 37.3993 65.174 TIMING: 219840 CPU: 695.701, 0.00307865/step Wall: 695.701, 0.00307865/step, 0.239588 hours remaining, 239.000000 MB of memory in use. ENERGY: 219840 4065.2171 20362.2884 14735.3014 235.6219 -203779.5151 3510.4687 118.5888 0.0000 52190.3376 -108561.6912 299.9386 -160752.0288 -108204.4781 298.6983 167.1219 196.4284 762952.4490 25.7673 26.5478 PRESSURE: 219880 -364.941 -105.307 -247.881 -43.6578 -43.5825 -4.2296 -286.972 -69.7594 -16.6122 GPRESSURE: 219880 -335.698 -16.718 -225.396 -55.9805 -3.38386 20.4081 -166.616 -68.2878 -3.1891 PRESSAVG: 219880 0.492248 -109.199 36.366 -21.8962 70.9661 73.6304 36.0922 56.8823 45.1155 GPRESSAVG: 219880 -11.4517 -113.256 28.242 -14.1263 76.1308 74.6202 29.8396 62.4941 52.2103 TIMING: 219880 CPU: 695.826, 0.00310652/step Wall: 695.826, 0.00310652/step, 0.241722 hours remaining, 239.000000 MB of memory in use. ENERGY: 219880 4025.6961 20561.5954 14670.9613 237.3956 -203602.5188 3518.3402 105.6746 0.0000 51832.6933 -108650.1623 297.8832 -160482.8557 -108291.8347 298.4726 -141.7118 -114.0903 764901.0645 38.8580 38.9631 PRESSURE: 219920 -290.371 136.226 98.3625 129.621 -270.059 114.967 53.26 66.319 -512.243 GPRESSURE: 219920 -181.117 116.115 207.397 159.055 -266.997 160.007 33.3006 52.4956 -550.034 PRESSAVG: 219920 -73.6324 40.1074 -62.62 71.0524 -8.05582 62.3693 -102.59 -18.5393 -5.316 GPRESSAVG: 219920 -64.6084 49.914 -58.0826 65.0451 -9.26856 67.0945 -96.8302 -31.764 -14.2461 TIMING: 219920 CPU: 695.949, 0.0030819/step Wall: 695.949, 0.00308191/step, 0.239772 hours remaining, 239.000000 MB of memory in use. ENERGY: 219920 3976.3178 20521.4685 14749.0058 247.4187 -203378.5559 2978.6830 112.9740 0.0000 52124.7676 -108667.9204 299.5618 -160792.6880 -108302.2159 297.9092 -357.5577 -332.7160 765423.7484 -29.0014 -29.3743 PRESSURE: 219960 248.883 -150.339 -203.48 -206.382 277.196 -87.8797 -263.634 -121.168 51.9947 GPRESSURE: 219960 169.557 -24.7136 -159.878 -45.7963 415.159 -44.3554 -270.668 -138.88 53.5306 PRESSAVG: 219960 118.311 16.3475 -30.5017 -19.9281 -117.15 57.8711 -83.0128 9.98135 12.5972 GPRESSAVG: 219960 109.471 0.957187 -33.8914 -19.7932 -109.026 54.2444 -88.8722 22.1919 15.2187 TIMING: 219960 CPU: 696.073, 0.00309626/step Wall: 696.073, 0.00309626/step, 0.240855 hours remaining, 239.000000 MB of memory in use. ENERGY: 219960 3972.7733 20442.7807 14744.2279 227.0009 -203534.7278 3472.1888 105.1482 0.0000 51847.3258 -108723.2822 297.9673 -160570.6080 -108365.3777 298.5223 192.6912 212.7487 764315.6927 4.5859 5.2214 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: 220000 -75.9579 21.6552 28.2254 -40.624 152.435 57.8239 -17.2878 139.007 -44.0027 GPRESSURE: 220000 25.759 -3.42347 -27.3302 -71.6644 147.612 56.4127 20.9808 112.207 -71.1257 PRESSAVG: 220000 -22.8355 76.238 50.3737 11.648 82.1249 -55.9737 2.2047 -33.9718 -22.4405 GPRESSAVG: 220000 -17.2396 88.2214 46.3207 16.7225 78.3206 -52.1786 12.3894 -33.8438 -25.6495 TIMING: 220000 CPU: 696.274, 0.00504622/step Wall: 696.274, 0.00504622/step, 0.392483 hours remaining, 239.000000 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: 220000 3951.4653 20561.8350 14688.3302 256.9263 -203374.9818 3282.2985 111.0524 0.0000 51786.4422 -108736.6320 297.6174 -160523.0742 -108372.2162 297.8340 10.8248 34.0818 765364.2108 12.2830 11.8105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 PRESSURE: 220040 189.637 -125.068 -82.0251 -185.741 -13.166 -136.827 -114.625 -38.5701 353.599 GPRESSURE: 220040 159.822 -122.21 -180.534 -101.056 0.446906 -96.0249 -81.3443 -55.659 446.954 PRESSAVG: 220040 -77.1895 -45.4634 68.3723 -110.038 -4.27483 -40.5308 28.7881 46.7498 4.44044 GPRESSAVG: 220040 -78.3141 -49.4189 78.4592 -112.85 -10.7426 -48.3231 9.35825 48.6651 12.7018 TIMING: 220040 CPU: 696.427, 0.00381698/step Wall: 696.427, 0.00381698/step, 0.296834 hours remaining, 239.000000 MB of memory in use. ENERGY: 220040 4002.8984 20375.3846 14710.1711 236.3208 -203937.3790 3529.1758 117.6032 0.0000 52148.0037 -108817.8215 299.6953 -160965.8251 -108455.1322 298.1860 176.6900 202.4077 764327.3389 -25.6746 -25.4516 PRESSURE: 220080 166.591 -106.678 336.949 -139.387 151.487 64.5278 335.739 117.242 -475.812 GPRESSURE: 220080 200.822 -199.538 267.023 -152.843 315.749 78.128 353.994 161.541 -588.476 PRESSAVG: 220080 -31.3743 -30.5386 -35.304 -74.5058 -39.7328 -59.8677 -59.945 18.5409 -3.76485 GPRESSAVG: 220080 -27.8282 -24.4578 -40.4786 -77.8257 -38.0544 -54.6974 -48.2328 20.0566 -7.88126 TIMING: 220080 CPU: 696.551, 0.00308691/step Wall: 696.551, 0.00308691/step, 0.240025 hours remaining, 239.000000 MB of memory in use. ENERGY: 220080 3997.6931 20486.0151 14739.0173 258.0945 -203561.4054 3262.8417 114.7575 0.0000 51876.0131 -108826.9731 298.1322 -160702.9862 -108467.3165 298.5122 -52.5780 -23.9682 763955.0664 -24.9573 -24.5880 PRESSURE: 220120 -8.46754 25.6157 -132.705 55.5468 258.521 198.143 -144.5 167.034 -136.832 GPRESSURE: 220120 -74.7896 62.0674 -26.9834 9.42608 279.78 216.598 -13.0546 62.3294 -33.3915 PRESSAVG: 220120 15.7436 -22.5699 -7.68171 -23.3901 90.9103 -2.10198 0.562193 10.7279 -17.4243 GPRESSAVG: 220120 7.93151 -27.6891 -3.27705 -25.0653 95.7234 -5.714 1.32949 6.6261 -15.4359 TIMING: 220120 CPU: 696.674, 0.00308808/step Wall: 696.674, 0.00308808/step, 0.240081 hours remaining, 239.000000 MB of memory in use. ENERGY: 220120 3952.6662 20663.4236 14706.1828 240.7390 -203642.9352 3289.0014 115.2522 0.0000 51890.5237 -108785.1463 298.2156 -160675.6700 -108424.6599 298.4125 37.7406 57.1997 763361.9753 29.7432 29.4063 PRESSURE: 220160 -267.678 -283.187 87.7768 -211.045 142.238 170.74 18.9809 90.8951 -61.0977 GPRESSURE: 220160 -149.259 -213.002 69.8762 -190.771 96.2907 221.118 -28.0579 95.7991 -42.3566 PRESSAVG: 220160 18.7157 -117.179 49.2522 -71.2469 3.96325 156.121 6.11168 82.7469 59.3537 GPRESSAVG: 220160 28.0059 -109.474 45.9233 -57.851 -2.40738 146.292 0.540943 91.2205 58.4032 TIMING: 220160 CPU: 696.798, 0.00308725/step Wall: 696.798, 0.00308725/step, 0.239982 hours remaining, 239.000000 MB of memory in use. ENERGY: 220160 3985.3997 20600.9252 14734.4514 237.1227 -203425.4525 3147.8500 117.1216 0.0000 51811.3626 -108791.2192 297.7606 -160602.5819 -108414.7623 298.0457 -62.1792 -31.7749 764509.0025 27.3442 28.0006 PRESSURE: 220200 -330.335 -80.8209 147.244 1.59278 -150.068 -22.0155 105.354 -60.772 -246.869 GPRESSURE: 220200 -253.427 -242.926 227.029 -60.8307 -150.213 -12.8488 149.935 -53.9917 -264.824 PRESSAVG: 220200 -43.3635 -59.0149 45.1128 29.3967 28.5906 80.0088 -19.7497 27.0214 -56.4633 GPRESSAVG: 220200 -49.1492 -65.7755 51.6201 18.7357 32.1915 88.9245 -20.9725 12.4928 -54.4067 TIMING: 220200 CPU: 696.921, 0.00308502/step Wall: 696.921, 0.00308502/step, 0.239775 hours remaining, 239.000000 MB of memory in use. ENERGY: 220200 4045.7479 20549.1571 14725.4144 250.8198 -203315.3622 2864.5376 113.5221 0.0000 51977.6762 -108788.4872 298.7164 -160766.1634 -108426.9881 298.2759 -242.4241 -222.8214 765152.7904 -23.7454 -23.7881 PRESSURE: 220240 99.9575 36.8754 382.164 99.2563 84.8546 -103.96 390.015 -119.211 29.6392 GPRESSURE: 220240 116.458 55.5726 408.769 132.383 163.935 -89.1299 259.155 -58.067 34.6524 PRESSAVG: 220240 70.2187 -93.3074 84.6443 -17.6937 -16.9049 -96.259 71.2617 -128.756 4.34528 GPRESSAVG: 220240 73.5102 -98.2317 77.7937 -18.7482 -19.212 -95.5967 71.8516 -116.771 5.1003 TIMING: 220240 CPU: 697.045, 0.00309923/step Wall: 697.045, 0.00309923/step, 0.240844 hours remaining, 239.000000 MB of memory in use. ENERGY: 220240 3926.1474 20473.1339 14712.8949 275.7474 -203521.2931 3147.4715 119.3620 0.0000 51942.9706 -108923.5655 298.5170 -160866.5361 -108556.1415 298.1102 71.4838 105.0151 763737.3539 19.2197 19.7995 PRESSURE: 220280 136.751 43.0321 -264.203 68.6633 93.9865 -72.6177 -195.103 -72.9076 174.279 GPRESSURE: 220280 185.442 47.6902 -142.557 55.4931 91.3171 -78.8599 -87.1912 -20.2834 192.914 PRESSAVG: 220280 36.6072 6.01524 -94.2529 48.1871 -17.2 -29.3631 -42.9738 -28.5634 70.0555 GPRESSAVG: 220280 38.273 9.30766 -92.2781 51.4343 -16.372 -34.814 -40.7764 -33.791 67.0354 TIMING: 220280 CPU: 697.169, 0.00310085/step Wall: 697.169, 0.00310085/step, 0.240936 hours remaining, 239.000000 MB of memory in use. ENERGY: 220280 4014.2590 20535.7990 14753.7255 247.0179 -203603.0954 3176.0351 112.5994 0.0000 51904.8425 -108858.8171 298.2978 -160763.6596 -108496.0721 298.5318 135.0057 156.5576 764121.9856 29.8209 29.6455 LDB: ============= START OF LOAD BALANCING ============== 710.364 LDB: ============== END OF LOAD BALANCING =============== 710.364 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 710.366 PRESSURE: 220320 146.691 103.307 40.3442 72.5407 -304.924 158.918 120.458 66.6693 286.592 GPRESSURE: 220320 146.143 238.497 52.5665 25.9237 -235.627 185.584 -56.2352 -8.99949 286.469 PRESSAVG: 220320 70.9725 -60.4709 -20.357 -68.1625 -30.3287 68.3077 56.0852 28.2935 44.0665 GPRESSAVG: 220320 70.9972 -60.3909 -15.9432 -70.6672 -27.2663 72.1648 48.5881 28.5202 40.0229 TIMING: 220320 CPU: 697.295, 0.00315708/step Wall: 697.295, 0.00315708/step, 0.24527 hours remaining, 236.652344 MB of memory in use. ENERGY: 220320 4127.8377 20419.8607 14705.5662 250.7996 -203841.2367 3493.2118 119.2893 0.0000 51872.5604 -108852.1111 298.1123 -160724.6714 -108485.3217 297.8068 42.7861 65.6618 764286.3449 28.2367 27.9179 PRESSURE: 220360 -69.2035 160.968 265.599 157.496 221.521 -78.694 233.609 -207.378 16.5087 GPRESSURE: 220360 42.4453 39.8555 182.468 76.3502 224.707 -38.281 82.9099 -168.823 -21.664 PRESSAVG: 220360 43.1284 -37.1269 -8.49044 -64.6546 -60.8357 33.7317 11.4992 -85.7088 -32.4331 GPRESSAVG: 220360 43.7958 -36.8262 -17.4523 -63.0842 -65.5568 26.8907 10.1859 -85.4818 -27.5217 TIMING: 220360 CPU: 697.421, 0.00313457/step Wall: 697.421, 0.00313457/step, 0.243487 hours remaining, 236.652344 MB of memory in use. ENERGY: 220360 4043.3986 20554.3337 14643.9039 224.8231 -203575.1101 3193.7660 115.1153 0.0000 52002.1282 -108797.6412 298.8569 -160799.7695 -108440.5787 298.2434 56.2755 81.8294 764928.8965 -16.7135 -16.4276 LDB: ============= START OF LOAD BALANCING ============== 710.678 LDB: Largest compute 6987 load 0.029603 is 15.1% of average load 0.195745 LDB: Average compute 0.004389 is 2.2% of average load 0.195745 LDB: TIME 710.681 LOAD: AVG 0.195745 MAX 0.218132 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.652 MB LDB: TIME 710.682 LOAD: AVG 0.195745 MAX 0.218132 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.652 MB LDB: TIME 710.682 LOAD: AVG 0.195745 MAX 0.218132 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.652 MB LDB: ============== END OF LOAD BALANCING =============== 710.684 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 710.689 PRESSURE: 220400 105.432 78.3951 336.257 93.7488 -42.5513 -0.517951 261.642 -96.2572 7.73922 GPRESSURE: 220400 123.947 147.999 297.882 160.611 67.1207 12.315 205.678 -65.9751 -57.0107 PRESSAVG: 220400 -36.4131 37.1481 -16.2121 44.1993 103.497 8.51614 -80.6812 -104.301 -0.0742929 GPRESSAVG: 220400 -38.8735 38.8469 -3.51535 48.1759 109.532 21.2855 -68.0997 -106.097 -6.15905 TIMING: 220400 CPU: 697.556, 0.00337234/step Wall: 697.556, 0.00337234/step, 0.261919 hours remaining, 237.421875 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: 220400 4014.5581 20571.9788 14692.8045 243.8886 -203395.4100 3145.0548 113.1038 0.0000 51681.1732 -108932.8482 297.0124 -160614.0214 -108572.5325 298.1530 23.5399 44.6856 764627.4941 22.3366 21.4998 PRESSURE: 220440 242.304 163.866 310.358 201.601 -76.6388 103.465 254.055 2.74984 -82.048 GPRESSURE: 220440 366.137 152.803 342.159 221.36 -94.409 82.6533 237.447 -19.191 -122.095 PRESSAVG: 220440 1.48194 46.48 192.918 72.4965 -131.749 140.497 133.386 44.1629 9.23114 GPRESSAVG: 220440 -0.857902 41.6195 183.442 72.6697 -136.364 130.84 138.032 49.4336 16.3361 TIMING: 220440 CPU: 697.679, 0.00308966/step Wall: 697.679, 0.00308966/step, 0.239929 hours remaining, 237.421875 MB of memory in use. ENERGY: 220440 3977.7714 20518.8236 14697.3435 249.6570 -202980.2072 2827.7297 104.2601 0.0000 51824.1229 -108780.4991 297.8339 -160604.6220 -108419.5454 297.9461 27.8725 49.8776 764758.5912 -40.3454 -40.2952 PRESSURE: 220480 -64.5988 -13.0706 -165.22 28.9841 12.943 -77.2506 -147.492 -207.153 -102.098 GPRESSURE: 220480 -55.9474 -74.3259 -242.131 133.403 74.5577 -116.186 -106.472 -235.039 -86.4861 PRESSAVG: 220480 18.7159 -7.94865 26.3284 38.8595 -72.4741 66.144 -9.12582 -46.0614 58.7152 GPRESSAVG: 220480 18.4457 -10.4742 33.0601 46.6206 -69.9836 74.6649 -11.6592 -50.1819 56.7519 TIMING: 220480 CPU: 697.802, 0.00306545/step Wall: 697.802, 0.00306545/step, 0.238015 hours remaining, 237.421875 MB of memory in use. ENERGY: 220480 3988.9574 20660.0580 14721.3951 244.3737 -203210.2986 3010.8960 108.4369 0.0000 51575.8488 -108900.3328 296.4071 -160476.1816 -108545.3661 297.2837 -51.2511 -22.6253 764424.3738 1.6523 1.7380 PRESSURE: 220520 127.573 86.5863 -317.265 76.7647 28.2707 33.9796 -226.652 -110.41 209.716 GPRESSURE: 220520 261.375 53.1517 -353.709 26.9077 -61.2596 124.233 -144.008 -52.6993 233.245 PRESSAVG: 220520 -15.5271 -12.8386 18.7606 -4.18199 -42.4841 -70.9656 92.2584 -202.949 -77.0072 GPRESSAVG: 220520 -19.7797 -11.9731 14.9379 -21.0836 -40.0663 -75.4616 90.9739 -201.869 -74.3584 TIMING: 220520 CPU: 697.925, 0.00308845/step Wall: 697.925, 0.00308846/step, 0.239767 hours remaining, 237.421875 MB of memory in use. ENERGY: 220520 3985.2772 20394.6588 14784.5219 265.9358 -203041.9166 2875.9282 120.9303 0.0000 51694.9407 -108919.7237 297.0915 -160614.6644 -108572.5846 297.3622 121.8532 144.4534 764320.4290 -45.0061 -44.7348 PRESSURE: 220560 271.909 -111.403 -111.058 -188.919 238.401 23.6274 -29.7873 -122.459 217.234 GPRESSURE: 220560 264.24 -102.877 -171.643 -162.131 309.741 20.7571 64.0342 -68.9474 241.732 PRESSAVG: 220560 -4.4918 55.1157 -155.29 16.5352 25.6282 29.4786 -64.1102 -115.534 28.1656 GPRESSAVG: 220560 -1.7269 51.351 -154.243 27.6182 25.6862 36.3421 -69.5792 -112.164 25.1302 TIMING: 220560 CPU: 698.049, 0.00308964/step Wall: 698.049, 0.00308964/step, 0.239824 hours remaining, 237.421875 MB of memory in use. ENERGY: 220560 3906.9687 20456.9011 14725.4427 266.3181 -203453.2999 3216.7863 126.4894 0.0000 52051.3276 -108703.0660 299.1397 -160754.3936 -108342.0251 297.5276 242.5149 271.9043 762344.8476 16.4340 16.3632 PRESSURE: 220600 -184.685 146.123 46.0237 54.3653 359.775 -79.4278 -4.75359 -194.212 267.282 GPRESSURE: 220600 -122.364 114.147 8.83997 24.6394 365.042 -55.3204 -113.718 -187.376 283.903 PRESSAVG: 220600 67.7366 11.9062 -57.7894 -76.7527 63.6194 118.764 -45.8791 -18.6196 -0.153129 GPRESSAVG: 220600 69.289 22.4367 -60.3416 -85.1945 58.7778 115.879 -45.5196 -23.1449 2.51436 TIMING: 220600 CPU: 698.173, 0.00310285/step Wall: 698.173, 0.00310286/step, 0.240816 hours remaining, 237.421875 MB of memory in use. ENERGY: 220600 3941.7155 20572.6974 14727.8570 250.1180 -203108.7934 2969.4031 123.3512 0.0000 51795.8202 -108727.8311 297.6713 -160523.6513 -108379.8635 298.3902 147.4572 175.5272 762425.3393 43.7343 43.5270 PRESSURE: 220640 -103.59 -57.2729 134.146 -112.933 161.466 49.5428 20.0788 30.8939 -231.663 GPRESSURE: 220640 -121.591 72.4508 225.033 -165.133 219.843 47.095 113.995 79.8964 -202.9 PRESSAVG: 220640 -113.928 12.4981 40.0405 -70.0712 154.119 56.4222 -56.7281 -1.77378 9.7548 GPRESSAVG: 220640 -116.91 7.42059 43.6125 -63.3035 156.543 58.5204 -60.0279 -10.2863 10.1447 TIMING: 220640 CPU: 698.295, 0.00306083/step Wall: 698.295, 0.00306082/step, 0.23752 hours remaining, 237.421875 MB of memory in use. ENERGY: 220640 4063.9601 20645.4421 14675.1214 232.5796 -203014.0234 2735.0017 132.6162 0.0000 51752.2964 -108777.0059 297.4212 -160529.3023 -108424.4806 297.9182 -57.9291 -34.8828 762812.7268 16.6483 16.5926 PRESSURE: 220680 15.5269 -151.361 59.3806 -166.671 50.8767 -229.23 -34.8774 -275.409 253.681 GPRESSURE: 220680 79.9314 -164.722 91.1847 -173.73 131.457 -187.144 31.3515 -227.631 201.557 PRESSAVG: 220680 -46.9731 -31.6981 157.021 -65.2119 70.2472 -1.26398 40.4546 -34.2837 1.26036 GPRESSAVG: 220680 -43.6971 -28.0902 157.725 -61.4281 68.5823 1.16664 44.4413 -19.7396 0.611803 TIMING: 220680 CPU: 698.418, 0.00307444/step Wall: 698.418, 0.00307444/step, 0.238542 hours remaining, 237.421875 MB of memory in use. ENERGY: 220680 3974.2284 20529.3898 14634.2058 277.0932 -203272.1582 3037.7898 120.4674 0.0000 52007.2137 -108691.7700 298.8862 -160698.9837 -108321.5927 298.4328 106.6949 137.6485 763076.2400 8.1781 8.4990 PRESSURE: 220720 -71.407 -77.0017 -48.5191 -80.0449 -182.075 -384.895 -56.3418 -346.194 221.852 GPRESSURE: 220720 -38.7095 -16.581 -41.2431 -53.1546 -91.2271 -295.889 -40.1068 -243.304 169.134 PRESSAVG: 220720 -47.7329 -108.258 -76.6661 -106.369 -33.0292 -71.2471 -127.106 -69.8306 -54.5195 GPRESSAVG: 220720 -48.0459 -114.165 -90.5288 -115.443 -35.6341 -85.2549 -116.792 -71.1884 -53.2282 TIMING: 220720 CPU: 698.542, 0.00308343/step Wall: 698.542, 0.00308343/step, 0.239205 hours remaining, 237.421875 MB of memory in use. ENERGY: 220720 4019.7683 20483.6738 14707.2958 259.1915 -203308.2381 3051.2084 116.4558 0.0000 51965.2267 -108705.4179 298.6449 -160670.6446 -108345.9847 298.2224 -10.5436 13.0660 763060.2966 -45.0938 -45.6361 PRESSURE: 220760 -185.394 35.6694 -205.975 35.2272 -180.36 27.072 -109.947 66.741 -303.897 GPRESSURE: 220760 -143.659 153.486 -252.491 52.223 -65.3496 45.7964 -87.6856 49.8793 -360.867 PRESSAVG: 220760 39.5716 5.40745 -148.932 8.40571 -19.3541 -136.671 -104.899 -88.5893 39.7481 GPRESSAVG: 220760 37.5919 10.0211 -140.886 13.7922 -12.9503 -128.229 -107.299 -96.1227 35.3663 TIMING: 220760 CPU: 698.666, 0.00309417/step Wall: 698.666, 0.00309417/step, 0.240004 hours remaining, 237.421875 MB of memory in use. ENERGY: 220760 3951.0397 20490.1513 14675.3294 229.0006 -203040.5419 2884.0526 111.9325 0.0000 52089.9530 -108609.0829 299.3617 -160699.0358 -108238.8291 298.5579 -223.2169 -189.9585 762925.6039 19.9885 20.0026 PRESSURE: 220800 90.6292 61.1 -189.596 85.7327 -179.912 -91.2208 -87.8216 -113.359 204.543 GPRESSURE: 220800 90.772 19.332 -116.553 -85.3958 -142.138 36.9722 -171.97 -137.849 225.356 PRESSAVG: 220800 82.0286 93.3261 -145.479 96.2284 -59.897 34.4782 -34.0939 43.7254 -24.3712 GPRESSAVG: 220800 83.1851 89.3893 -138.345 90.0912 -61.2291 29.6918 -55.5568 54.8721 -24.1967 TIMING: 220800 CPU: 698.788, 0.00307275/step Wall: 698.788, 0.00307276/step, 0.23831 hours remaining, 237.421875 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: 220800 3937.1696 20541.3469 14739.4101 249.5934 -203358.8735 3045.3335 118.7921 0.0000 52145.0445 -108582.1835 299.6783 -160727.2280 -108215.7115 299.0659 38.4198 57.9964 763103.7904 -0.7465 -0.7469 PRESSURE: 220840 229.168 101.639 179.709 140.639 233.171 107.956 220.765 72.8533 -8.70647 GPRESSURE: 220840 274.061 -8.20814 106.542 255.596 320.684 151.509 158.649 97.0551 -46.3001 PRESSAVG: 220840 35.7281 -22.311 -101.344 15.3471 -29.6886 -62.8058 -33.4444 -98.4405 -14.2643 GPRESSAVG: 220840 40.1337 -22.0683 -109.056 21.095 -34.0024 -49.7884 -9.65793 -101.376 -12.8167 TIMING: 220840 CPU: 698.913, 0.00310225/step Wall: 698.913, 0.00310224/step, 0.240562 hours remaining, 237.421875 MB of memory in use. ENERGY: 220840 3986.6770 20508.9194 14709.5829 253.0445 -203494.8363 3350.6174 105.1933 0.0000 52069.2661 -108511.5357 299.2428 -160580.8017 -108155.1831 299.3628 151.2109 182.8150 761961.4297 -2.7416 -2.2285 PRESSURE: 220880 367.114 20.2604 15.2473 116.089 -102.458 -79.6419 48.0068 -162.171 238.512 GPRESSURE: 220880 363.6 -54.6371 39.3258 63.3852 -88.7064 -107.063 170.217 -204.327 307.774 PRESSAVG: 220880 -91.4711 15.6072 -1.31133 77.7582 100.831 39.1378 47.2981 -15.7129 -2.05965 GPRESSAVG: 220880 -95.1708 10.713 0.741565 75.3197 108.489 29.1952 36.0313 -19.3566 -3.99543 TIMING: 220880 CPU: 699.036, 0.00307529/step Wall: 699.036, 0.00307529/step, 0.238437 hours remaining, 237.421875 MB of memory in use. ENERGY: 220880 3955.7940 20535.3905 14671.6784 259.1763 -203537.8184 3190.5995 113.4787 0.0000 52336.3864 -108475.3145 300.7779 -160811.7010 -108106.3458 299.1814 167.7225 194.2225 763355.4191 2.4333 3.1077 PRESSURE: 220920 115.993 11.7432 141.107 75.6482 236.67 -33.4092 86.4511 -120.319 502.78 GPRESSURE: 220920 149.823 59.3158 194.63 29.2731 252.488 27.3615 103.986 -70.7305 526.579 PRESSAVG: 220920 -25.255 -67.1517 123.767 22.5373 59.1268 60.6156 115.781 -33.1419 -56.1449 GPRESSAVG: 220920 -34.0106 -54.3203 123.132 14.4171 56.2218 61.4345 119.411 -38.9734 -47.7211 TIMING: 220920 CPU: 699.159, 0.00308102/step Wall: 699.159, 0.00308102/step, 0.238847 hours remaining, 237.421875 MB of memory in use. ENERGY: 220920 3835.6167 20526.5759 14716.8537 236.6820 -203328.1418 2885.9439 112.5706 0.0000 52485.2475 -108528.6515 301.6334 -161013.8990 -108155.4996 299.0296 285.1476 309.6297 762986.8235 -7.4244 -8.5033 PRESSURE: 220960 -327.934 189.597 -77.3437 168.479 -120.538 45.4435 -167.705 25.9188 -87.3844 GPRESSURE: 220960 -266.027 202.871 -177.45 93.7551 -109.26 23.8685 -92.1734 37.2515 -57.7853 PRESSAVG: 220960 57.1608 -83.704 170.015 -64.7791 48.6502 59.6464 83.3032 21.2695 55.1367 GPRESSAVG: 220960 73.4527 -89.1663 169.445 -55.4757 45.8887 58.5982 76.4041 37.1326 41.6868 TIMING: 220960 CPU: 699.283, 0.00310938/step Wall: 699.283, 0.00310938/step, 0.241011 hours remaining, 237.421875 MB of memory in use. ENERGY: 220960 3980.4180 20673.4817 14690.8708 251.5886 -203507.0486 3155.2735 117.5512 0.0000 52093.6668 -108544.1980 299.3830 -160637.8648 -108181.3585 299.8893 -178.6187 -144.3573 763311.6100 53.6493 53.6761 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 -349.176 68.5201 184.64 -11.1644 -159.118 -144.045 55.68 -90.3357 153.871 GPRESSURE: 221000 -382.459 -26.8661 148.941 -4.77717 -126.279 -196.575 -31.1608 -168.845 219.177 PRESSAVG: 221000 18.2625 33.6041 76.6829 -24.6188 -57.2488 -18.6301 -30.9233 -0.320848 -4.64153 GPRESSAVG: 221000 9.96692 30.4814 76.1552 -24.6217 -58.4165 -14.249 -30.2281 -6.75302 4.60703 TIMING: 221000 CPU: 699.475, 0.0047952/step Wall: 699.475, 0.0047952/step, 0.371628 hours remaining, 237.546875 MB of memory in use. ENERGY: 221000 3926.6602 20587.1552 14675.4877 226.2842 -202827.7898 2670.2847 123.8023 0.0000 52193.6498 -108424.4657 299.9576 -160618.1155 -108052.3331 299.2812 -118.1409 -96.5203 764935.3436 -14.5426 -14.6142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 221000 PRESSURE: 221040 -51.0032 -131.323 74.1257 -191.443 -414.978 -47.9 -59.7021 53.5316 -245.355 GPRESSURE: 221040 -34.4169 -242.211 9.37419 -230.334 -381.074 -42.6133 -79.3186 80.5879 -207.663 PRESSAVG: 221040 -32.5914 19.0069 153.519 -52.6471 -62.9138 -105.284 21.6502 -19.8065 6.49732 GPRESSAVG: 221040 -28.6682 17.0876 152.068 -50.1378 -57.871 -105.752 20.5388 -22.6502 -1.80816 TIMING: 221040 CPU: 699.613, 0.00344954/step Wall: 699.613, 0.00344954/step, 0.267301 hours remaining, 237.546875 MB of memory in use. ENERGY: 221040 4029.8389 20476.5803 14624.0934 244.7135 -203088.7251 2940.8178 116.0817 0.0000 52211.2820 -108445.3174 300.0590 -160656.5994 -108082.6694 299.1631 -237.1120 -207.7182 764941.7344 -29.6693 -29.4491 PRESSURE: 221080 -386.588 -153.921 95.6737 -177.912 99.2513 85.4245 -31.0505 129.461 139.169 GPRESSURE: 221080 -328.169 -154.299 128.247 -122.678 126.521 126.964 56.6955 143.859 135.262 PRESSAVG: 221080 18.157 -25.0098 102.065 -69.2001 -26.7121 -34.2054 -41.3997 42.5833 22.5615 GPRESSAVG: 221080 9.14368 -18.5119 99.4219 -65.2373 -28.5975 -36.5563 -33.6457 34.9792 31.5464 TIMING: 221080 CPU: 699.737, 0.00309536/step Wall: 699.737, 0.00309537/step, 0.239822 hours remaining, 237.546875 MB of memory in use. ENERGY: 221080 4067.5478 20352.7354 14695.5694 231.3791 -202716.0021 2737.8873 113.0325 0.0000 52104.2572 -108413.5934 299.4439 -160517.8506 -108039.8979 299.2138 -49.3890 -22.1288 765170.8813 4.6688 4.0309 PRESSURE: 221120 -198.77 164.39 -89.7957 168.54 9.56648 79.5815 -168.862 79.6816 153.322 GPRESSURE: 221120 -106.084 139.299 19.1271 178.633 88.1061 125.427 -108.23 36.7383 67.9582 PRESSAVG: 221120 5.71768 75.9595 26.9126 60.03 -21.2279 -51.0489 -72.4513 -27.5582 -10.7492 GPRESSAVG: 221120 3.03956 65.6048 33.5577 54.2905 -19.4569 -53.0818 -69.1991 -19.0968 -8.88962 TIMING: 221120 CPU: 699.86, 0.0030915/step Wall: 699.86, 0.0030915/step, 0.239489 hours remaining, 237.546875 MB of memory in use. ENERGY: 221120 4057.9072 20549.3713 14741.2894 255.7420 -202993.5609 3046.8388 112.9999 0.0000 51847.1848 -108382.2275 297.9665 -160229.4123 -108017.7095 299.2178 -11.9607 16.6602 765486.8952 -8.7532 -8.4357 PRESSURE: 221160 48.6948 -133.735 -181.228 -111.737 42.9022 40.3221 -215.637 42.8945 -105.172 GPRESSURE: 221160 37.511 -182.56 -158.599 -39.7153 77.16 -6.61075 -168.266 34.4782 -59.7754 PRESSAVG: 221160 -64.6625 2.31238 28.0927 27.5753 42.1619 18.6986 -26.9974 24.3831 82.3711 GPRESSAVG: 221160 -59.6289 -0.891797 23.8839 29.5428 41.5284 16.8162 -36.023 34.2693 79.1001 TIMING: 221160 CPU: 699.984, 0.00309854/step Wall: 699.984, 0.00309854/step, 0.239999 hours remaining, 237.546875 MB of memory in use. ENERGY: 221160 3945.2603 20494.5840 14757.3316 225.6941 -203305.5848 3235.2055 122.0067 0.0000 52168.2152 -108357.2874 299.8114 -160525.5026 -107991.6711 299.1795 -4.5250 18.2986 765641.5177 19.9568 20.3332 PRESSURE: 221200 -28.6937 111.558 57.4836 148.9 -112.026 52.2552 40.458 68.3904 -170.332 GPRESSURE: 221200 -53.2587 36.3115 111.741 193.149 -52.5757 177.246 59.617 138.947 -118.917 PRESSAVG: 221200 50.2268 104.663 -16.0704 127.973 36.3114 148.258 -42.5454 159.333 72.0354 GPRESSAVG: 221200 55.152 113.878 -11.1357 118.826 39.7732 146.915 -40.8253 144.055 63.1089 TIMING: 221200 CPU: 700.108, 0.00308923/step Wall: 700.108, 0.00308923/step, 0.239244 hours remaining, 237.546875 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: 221200 4018.5880 20689.8434 14746.1091 243.5498 -203077.7401 3106.5408 113.9440 0.0000 51925.7242 -108233.4408 298.4179 -160159.1650 -107889.0511 299.1436 -103.6840 -74.9170 766245.0752 52.8579 52.6781 PRESSURE: 221240 -107.556 139.535 113.843 139.442 142.581 108.3 81.8014 134.591 242.553 GPRESSURE: 221240 -11.0779 55.8586 123.716 118.929 71.8134 160.353 45.7544 158.161 301.989 PRESSAVG: 221240 -54.1669 47.6637 -41.9821 73.6785 98.5711 -10.9941 -64.6134 4.9249 -67.5382 GPRESSAVG: 221240 -60.867 48.3131 -40.6893 77.2133 94.3567 -7.31006 -69.1402 13.8092 -56.8098 TIMING: 221240 CPU: 700.232, 0.00309074/step Wall: 700.232, 0.00309074/step, 0.239326 hours remaining, 237.546875 MB of memory in use. ENERGY: 221240 3954.8648 20518.4063 14718.5340 241.0177 -203459.9662 3371.3066 106.3814 0.0000 52261.4876 -108287.9679 300.3475 -160549.4555 -107927.1672 299.5220 92.5258 120.9083 765534.2871 -7.7113 -7.7733 PRESSURE: 221280 154.686 -24.4495 -59.6693 -92.1959 418.87 174.076 -59.0899 244.205 383.556 GPRESSURE: 221280 251.131 -9.10495 -65.5171 -116.37 352.212 106.079 5.33616 250.932 429.377 PRESSAVG: 221280 -58.592 31.0886 44.7454 -5.45973 -11.276 44.9715 20.3559 96.0779 65.6918 GPRESSAVG: 221280 -53.0472 28.5013 45.2991 -5.71524 -10.8672 49.1961 30.8412 87.0131 60.0263 TIMING: 221280 CPU: 700.357, 0.00314099/step Wall: 700.357, 0.00314099/step, 0.243183 hours remaining, 237.546875 MB of memory in use. ENERGY: 221280 3888.0151 20474.9155 14726.0955 242.6253 -203245.4487 3214.0441 110.3188 0.0000 52278.7144 -108310.7200 300.4465 -160589.4344 -107940.8598 299.4434 319.0371 344.2402 765203.9621 -1.3921 -1.2960 PRESSURE: 221320 209.543 263.49 -112.939 191.044 72.9443 -107.122 -115.128 0.540757 112.461 GPRESSURE: 221320 112.531 241.055 -213.462 158.826 175.89 -102.929 -71.5098 -1.02146 181.264 PRESSAVG: 221320 -21.2902 65.2503 -45.4103 -8.59433 59.2734 -12.675 -52.2249 73.4109 -21.9794 GPRESSAVG: 221320 -28.6403 71.116 -48.8532 -2.24015 64.1611 -15.2325 -63.2844 78.0401 -19.1788 TIMING: 221320 CPU: 700.482, 0.00310811/step Wall: 700.482, 0.00310811/step, 0.240602 hours remaining, 237.546875 MB of memory in use. ENERGY: 221320 3890.3501 20545.1641 14713.3708 249.9277 -203186.3362 3049.9792 106.9134 0.0000 52284.8242 -108345.8068 300.4816 -160630.6309 -107982.5748 299.3327 131.6492 156.5614 765333.8242 5.3346 5.4473 PRESSURE: 221360 -107.656 47.3625 -150.935 -43.0447 182.395 -20.465 -135.807 15.4498 51.5488 GPRESSURE: 221360 -12.0792 112.808 -236.45 -145.544 217.687 -46.7627 -102.707 101.498 -4.33233 PRESSAVG: 221360 -114.534 139.874 -7.62189 61.7018 109.74 6.70492 5.103 86.394 -53.3617 GPRESSAVG: 221360 -107.736 136.452 -2.53236 54.4152 102.662 8.05551 7.74696 87.0667 -53.6068 TIMING: 221360 CPU: 700.606, 0.00310731/step Wall: 700.606, 0.00310731/step, 0.240506 hours remaining, 237.546875 MB of memory in use. ENERGY: 221360 3909.3960 20538.7959 14747.3193 241.2558 -203223.2801 3129.6945 111.7316 0.0000 52239.0863 -108306.0006 300.2187 -160545.0869 -107932.0323 299.0792 42.0957 67.0920 764472.1141 -19.3850 -19.5603 PRESSURE: 221400 266.523 -27.2143 -217.795 -102.225 -408.127 -3.84682 -143.672 -69.6789 -87.7752 GPRESSURE: 221400 240.532 30.4381 -204.822 -46.8886 -300.908 22.758 -56.9143 -123.158 -103.327 PRESSAVG: 221400 -34.2466 27.9217 -93.1624 -57.283 -0.828939 90.8335 -56.3394 71.9107 85.937 GPRESSAVG: 221400 -45.9297 38.7705 -100.393 -61.6322 6.03397 79.5654 -56.3926 70.09 90.6199 TIMING: 221400 CPU: 700.731, 0.00312042/step Wall: 700.731, 0.00312042/step, 0.241486 hours remaining, 237.546875 MB of memory in use. ENERGY: 221400 4071.7632 20539.4324 14712.4731 251.6880 -203232.9411 3210.2970 108.5223 0.0000 51954.7297 -108384.0355 298.5845 -160338.7652 -108023.9642 298.8691 -76.4596 -54.5677 764466.7183 16.9538 16.9081 PRESSURE: 221440 -230.343 154.502 89.5007 118.239 66.7135 85.6883 177.113 59.0811 52.8166 GPRESSURE: 221440 -57.6638 102.791 100.758 100.231 -78.5384 95.6224 122.889 24.1263 105.496 PRESSAVG: 221440 92.1844 27.3039 -175.846 -23.593 63.3967 153.435 -91.2606 90.8029 -61.1964 GPRESSAVG: 221440 107.968 16.1219 -169.833 -8.2771 51.2101 156.237 -94.2761 97.2038 -65.5666 TIMING: 221440 CPU: 700.854, 0.00308895/step Wall: 700.854, 0.00308895/step, 0.239016 hours remaining, 237.546875 MB of memory in use. ENERGY: 221440 3960.9413 20628.9106 14682.7297 248.4986 -203326.5636 3192.3085 113.7045 0.0000 52053.4013 -108446.0690 299.1516 -160499.4703 -108081.2541 299.5816 -36.9377 -10.2354 764557.8854 31.4615 31.2039 PRESSURE: 221480 -130.557 -106.499 -225.195 -110.625 8.85108 99.121 -200.943 155.509 -216.1 GPRESSURE: 221480 -205.679 40.0959 -174.249 -230.551 117.896 132.941 -276.47 272.685 -182.854 PRESSAVG: 221480 -19.2875 -25.038 -254.898 -42.5434 35.7296 6.38958 -188.855 20.1573 19.6332 GPRESSAVG: 221480 -24.7316 -15.4281 -267.657 -47.3187 39.7668 15.6175 -185.593 8.12322 21.6622 TIMING: 221480 CPU: 700.978, 0.00308894/step Wall: 700.978, 0.00308894/step, 0.238981 hours remaining, 237.546875 MB of memory in use. ENERGY: 221480 3985.2901 20677.5924 14731.4912 252.6746 -203112.8056 2884.9741 116.4063 0.0000 51917.5426 -108546.8342 298.3708 -160464.3767 -108185.4633 299.1041 -112.6021 -90.2124 766397.3271 12.0251 12.2325 PRESSURE: 221520 -2.25077 65.7838 -10.1391 79.0062 62.8737 -23.5759 -50.6253 40.936 180.521 GPRESSURE: 221520 89.09 104.999 7.10227 -48.0592 15.8527 20.7741 -7.9904 -59.6176 216.989 PRESSAVG: 221520 33.1654 6.47232 37.0442 15.0852 -24.1318 -46.3276 17.7736 16.592 2.17637 GPRESSAVG: 221520 33.5865 -2.97683 47.0502 10.6914 -18.0859 -47.3734 18.3233 23.5732 -5.76693 TIMING: 221520 CPU: 701.102, 0.00309687/step Wall: 701.102, 0.00309687/step, 0.23956 hours remaining, 237.546875 MB of memory in use. ENERGY: 221520 3953.9848 20547.2275 14675.5830 248.6708 -203489.3477 3192.3580 118.8437 0.0000 52191.6919 -108560.9881 299.9464 -160752.6800 -108202.6105 298.8759 80.3812 107.3104 765551.7518 3.7367 3.2446 PRESSURE: 221560 359.755 -87.2913 96.5735 -47.2061 -219.362 -142.621 68.5637 -117.661 529.623 GPRESSURE: 221560 330.514 -120.363 92.6805 81.957 -81.4369 -98.5955 8.22728 -131.035 481.336 PRESSAVG: 221560 27.495 -71.643 68.3528 -40.0723 -3.15526 -184.281 32.4144 -132.944 21.7902 GPRESSAVG: 221560 17.4973 -57.3867 72.2073 -43.0448 -0.335104 -191.499 21.7078 -127.753 28.2088 TIMING: 221560 CPU: 701.225, 0.00309218/step Wall: 701.225, 0.00309218/step, 0.239163 hours remaining, 237.546875 MB of memory in use. ENERGY: 221560 3987.1305 20497.2586 14693.0865 247.4815 -203513.0084 3254.4763 121.1144 0.0000 52186.5618 -108525.8987 299.9169 -160712.4605 -108165.2385 298.8006 223.3388 243.4709 765071.1721 15.3766 15.1237 PRESSURE: 221600 -506.881 -199.383 95.9782 -161.64 -81.6299 -31.2969 40.1727 -60.2059 -76.2934 GPRESSURE: 221600 -466.135 -212.445 20.0523 -113.155 -94.1183 -109.676 89.8884 -87.035 -21.3734 PRESSAVG: 221600 12.2968 -16.271 96.6917 19.6652 27.3533 8.89019 50.3546 2.66429 -11.9781 GPRESSAVG: 221600 19.1611 -25.5911 96.6681 27.1713 22.1749 17.0352 65.2993 -2.87637 -12.5335 TIMING: 221600 CPU: 701.35, 0.00311153/step Wall: 701.35, 0.00311153/step, 0.240625 hours remaining, 237.546875 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: 221600 3971.0462 20577.0576 14695.3070 237.3245 -202806.4523 2773.3508 116.6867 0.0000 51888.9856 -108546.6938 298.2067 -160435.6794 -108177.1919 298.7631 -221.6016 -193.8756 766377.8351 9.2240 9.6008 PRESSURE: 221640 -1.56293 95.591 -144.285 138.294 -84.8006 -74.1456 -132.073 -106.357 -22.3063 GPRESSURE: 221640 -31.3945 114.184 -65.4129 184.746 -14.2218 -141.68 -146.049 30.346 24.7569 PRESSAVG: 221640 -27.0749 -4.1488 61.1117 40.5798 -13.8606 -44.1787 39.9768 -72.584 -21.2467 GPRESSAVG: 221640 -25.934 -9.55622 54.6782 36.4209 -15.8257 -55.4587 34.991 -64.4043 -18.6179 TIMING: 221640 CPU: 701.473, 0.00308264/step Wall: 701.473, 0.00308264/step, 0.238357 hours remaining, 237.546875 MB of memory in use. ENERGY: 221640 3979.8526 20405.3567 14703.6391 233.9503 -203357.1452 3196.5574 121.6278 0.0000 52147.1990 -108568.9622 299.6907 -160716.1612 -108205.0273 298.6538 -36.2233 -6.9532 764821.6396 -20.7274 -20.1259 PRESSURE: 221680 -72.4007 58.9395 -216.266 50.604 -48.0162 -90.443 -163.353 -138.992 29.6682 GPRESSURE: 221680 -10.869 113.957 -207.966 4.44939 -41.6719 -153.753 13.0328 -162.675 41.6144 PRESSAVG: 221680 -68.877 14.119 -26.9049 28.1243 9.00528 -50.1547 11.7554 -99.221 62.1414 GPRESSAVG: 221680 -72.2078 12.4123 -21.5635 30.2732 12.4231 -45.0162 18.3056 -105.32 60.4661 TIMING: 221680 CPU: 701.596, 0.00308098/step Wall: 701.596, 0.00308097/step, 0.238193 hours remaining, 237.546875 MB of memory in use. ENERGY: 221680 3896.9908 20451.6194 14672.6710 252.9904 -202905.9452 2933.4534 126.2661 0.0000 52014.9025 -108557.0517 298.9304 -160571.9542 -108192.3542 298.6569 -30.2496 -3.6422 765310.5506 0.7566 0.2271 PRESSURE: 221720 -234.182 40.5703 164.548 20.7845 -28.7099 126.131 199.95 85.3739 260.233 GPRESSURE: 221720 -198.532 7.16228 95.0248 154.779 133.305 182.374 18.7217 31.866 160.948 PRESSAVG: 221720 -98.0746 -48.8201 -108.611 -69.6256 127.717 3.16816 -65.9596 -36.513 -73.9228 GPRESSAVG: 221720 -93.5786 -45.5323 -115.289 -71.0392 125.341 7.99114 -74.6844 -39.7801 -74.8156 TIMING: 221720 CPU: 701.721, 0.00310762/step Wall: 701.721, 0.00310762/step, 0.240219 hours remaining, 237.546875 MB of memory in use. ENERGY: 221720 3953.4801 20508.7108 14753.7767 258.2318 -203123.2899 2986.8551 123.8302 0.0000 52096.6108 -108441.7943 299.3999 -160538.4051 -108075.2241 298.9725 -0.8866 31.9068 765657.0155 -14.7601 -14.3510 PRESSURE: 221760 223.107 118.747 -125.702 81.5353 307.323 -285.219 -100.317 -281.772 -68.4163 GPRESSURE: 221760 234.225 82.2078 30.0134 55.452 324.084 -297.105 -135.225 -124.23 -19.3441 PRESSAVG: 221760 -104.876 -84.3764 -107.266 -109.161 113.361 66.3367 -73.9571 43.3218 13.3981 GPRESSAVG: 221760 -110.394 -73.4406 -102.672 -111.035 113.104 68.7336 -59.0422 44.8813 18.7038 TIMING: 221760 CPU: 701.844, 0.0030893/step Wall: 701.844, 0.0030893/step, 0.238769 hours remaining, 237.546875 MB of memory in use. ENERGY: 221760 3941.0694 20475.7542 14694.2400 247.3868 -203267.7388 3228.1126 129.2163 0.0000 52047.3684 -108504.5911 299.1169 -160551.9596 -108132.1963 298.8919 154.0045 179.6550 764675.4975 7.2943 7.1380 PRESSURE: 221800 -125.494 172.057 -178.01 185.566 -197.25 163.233 -191.815 179.743 78.8867 GPRESSURE: 221800 -62.228 121.567 -170.515 159.54 -291.113 160.485 -333.362 90.0574 169.117 PRESSAVG: 221800 -81.8553 71.1614 -17.4715 54.4396 -8.93973 -5.40857 -14.7961 7.75685 56.2622 GPRESSAVG: 221800 -71.662 61.441 -20.2536 49.4833 -10.6423 -9.94971 -28.2125 0.820984 47.9657 TIMING: 221800 CPU: 701.968, 0.00310104/step Wall: 701.968, 0.00310104/step, 0.239642 hours remaining, 237.546875 MB of memory in use. ENERGY: 221800 3996.9656 20573.1892 14731.7460 259.2087 -202927.7984 2797.0525 116.2816 0.0000 51886.2130 -108567.1419 298.1908 -160453.3549 -108203.7242 298.2808 -81.2855 -61.4079 765911.3605 -11.5109 -11.4462 PRESSURE: 221840 -141.022 -130.254 122.385 -118.98 75.1267 -33.6765 100.026 -50.43 29.6237 GPRESSURE: 221840 -165.739 -108.742 116.737 -193.408 168.678 28.0095 114.199 -55.0421 52.5752 PRESSAVG: 221840 -8.75688 -12.0187 -57.5528 3.13175 90.1378 53.9733 -77.6198 48.8146 95.0067 GPRESSAVG: 221840 -13.7701 -5.80696 -53.4065 7.46734 96.3876 57.4243 -71.8018 55.6817 94.9014 TIMING: 221840 CPU: 702.092, 0.00309807/step Wall: 702.092, 0.00309807/step, 0.239377 hours remaining, 237.546875 MB of memory in use. ENERGY: 221840 4006.1152 20516.8006 14741.6923 257.6827 -203170.6187 3166.5571 113.8355 0.0000 51865.1704 -108502.7649 298.0698 -160367.9353 -108133.5784 298.2434 -12.0907 18.5050 766112.1602 58.7959 59.1729 PRESSURE: 221880 216.092 -25.4422 67.5006 -42.0353 -41.6149 26.1141 25.0164 38.6182 177.508 GPRESSURE: 221880 315.458 -14.9679 115.178 28.7551 -104.699 34.2261 -11.0982 119.368 226.006 PRESSAVG: 221880 2.12942 -0.897797 75.5921 -1.01889 34.9714 57.36 50.0841 62.2652 19.2045 GPRESSAVG: 221880 9.21507 -7.12459 66.1944 1.79231 24.6975 55.7529 42.3689 62.3542 19.8017 TIMING: 221880 CPU: 702.216, 0.00310349/step Wall: 702.216, 0.00310349/step, 0.239762 hours remaining, 237.546875 MB of memory in use. ENERGY: 221880 3968.5176 20491.5455 14677.9564 259.9610 -203121.8400 3099.4416 123.3320 0.0000 51973.6627 -108527.4232 298.6934 -160501.0858 -108170.2218 298.7345 117.3286 145.5885 766302.9567 18.7684 17.9048 PRESSURE: 221920 -338.51 -28.079 60.7003 -92.0366 -13.6777 -68.9731 -5.81781 -108.75 -242.687 GPRESSURE: 221920 -271.384 -47.1458 91.3505 -68.1606 43.2518 -191.655 -74.1433 -253.606 -299.211 PRESSAVG: 221920 -30.4091 7.58373 81.4276 -34.6755 -8.37182 49.6153 22.319 31.9957 29.1274 GPRESSAVG: 221920 -39.8264 9.45639 90.1877 -34.2298 1.43049 42.094 30.6678 25.4222 29.1061 TIMING: 221920 CPU: 702.34, 0.0030906/step Wall: 702.34, 0.0030906/step, 0.238732 hours remaining, 237.546875 MB of memory in use. ENERGY: 221920 3843.6089 20559.5563 14740.2048 247.7479 -202595.4192 2519.5954 135.6973 0.0000 52008.6030 -108540.4055 298.8942 -160549.0086 -108177.5918 298.7393 -198.2916 -175.7811 766951.8881 -3.2178 -3.0966 PRESSURE: 221960 120.975 81.4862 79.8202 -10.3914 -80.8829 -57.3811 78.4746 -57.3723 -191.549 GPRESSURE: 221960 161.345 159.749 110.134 7.76328 -148.722 -101.703 88.6981 -151.305 -95.1889 PRESSAVG: 221960 -17.5794 46.405 -13.9139 -35.9497 24.3212 -126.102 -44.5556 -150.747 -20.056 GPRESSAVG: 221960 -11.843 47.7 -14.3812 -39.7754 20.4602 -114.904 -45.0898 -144.745 -22.025 TIMING: 221960 CPU: 702.464, 0.00309555/step Wall: 702.464, 0.00309555/step, 0.239079 hours remaining, 237.546875 MB of memory in use. ENERGY: 221960 3958.7043 20619.4171 14729.6121 270.2142 -202977.1453 2959.7856 120.2771 0.0000 51842.7174 -108476.4175 297.9408 -160319.1349 -108117.5263 298.3437 -50.4857 -27.5222 764468.0915 -4.4381 -4.4693 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 26.0352 -131.47 -187.9 -221.903 93.9979 -117.01 -195.29 -106.419 114.142 GPRESSURE: 222000 38.6582 -167.728 -158.721 -179.843 117.777 -57.146 -270.656 40.1485 170.901 PRESSAVG: 222000 -89.3818 59.4646 -6.85418 -30.5655 19.6746 -139.913 -15.84 -120.324 20.4433 GPRESSAVG: 222000 -90.5024 47.8625 0.14618 -33.9595 16.2521 -148.955 -19.0175 -115.676 25.9966 TIMING: 222000 CPU: 702.682, 0.00545628/step Wall: 702.682, 0.00545628/step, 0.421346 hours remaining, 237.546875 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: 222000 4017.8884 20433.3703 14711.4865 269.1086 -202679.8589 2803.6912 125.6407 0.0000 51929.6006 -108389.0726 298.4401 -160318.6732 -108022.7784 298.0920 78.0582 109.1121 765903.6243 -16.4213 -16.0846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 222000 PRESSURE: 222040 88.551 -72.5028 277.113 -102.697 -218.996 161.815 260.672 130.276 313.373 GPRESSURE: 222040 70.8741 -28.4738 294.359 -75.7567 -126.287 186.779 193.149 40.66 301.483 PRESSAVG: 222040 65.7208 -42.5367 64.3456 -112.239 -11.7626 21.6804 44.728 -4.58023 16.1125 GPRESSAVG: 222040 64.656 -30.8504 53.8909 -110.396 -14.629 26.5705 43.4228 -5.64372 17.6141 TIMING: 222040 CPU: 702.829, 0.00368444/step Wall: 702.829, 0.00368444/step, 0.28448 hours remaining, 237.546875 MB of memory in use. ENERGY: 222040 4104.4300 20490.3836 14681.8289 247.7210 -203216.6632 3031.2002 118.6506 0.0000 52157.1989 -108385.2500 299.7481 -160542.4489 -108034.4747 298.8047 60.9761 82.0234 766510.1066 23.3569 22.5470 PRESSURE: 222080 274.228 157.283 -32.1489 192.373 337.734 -124.706 -57.6944 -151.446 155.872 GPRESSURE: 222080 354.135 -0.929819 -158.646 199.322 324.845 -100.321 -112.144 -199.208 177.043 PRESSAVG: 222080 -32.0162 -0.606806 26.1156 3.1536 79.231 -5.17445 14.2533 -24.7538 -71.2663 GPRESSAVG: 222080 -32.293 1.68619 20.6053 7.2156 87.1739 -1.83696 24.3214 -29.6836 -76.3246 TIMING: 222080 CPU: 702.955, 0.00313197/step Wall: 702.955, 0.00313197/step, 0.241788 hours remaining, 237.546875 MB of memory in use. ENERGY: 222080 3993.3384 20642.5991 14689.3295 262.4532 -203495.8910 3301.7805 119.0799 0.0000 52047.5998 -108439.7105 299.1183 -160487.3103 -108070.7978 299.5420 255.9449 285.3410 766311.6758 -8.0172 -7.1479 PRESSURE: 222120 -263.231 193.641 -28.9309 204.486 -266.058 -225.542 23.1526 -256.699 -118.788 GPRESSURE: 222120 -236.04 217.534 70.654 176.451 -236.734 -108.303 -51.5644 -159.628 -119.284 PRESSAVG: 222120 -62.0007 105.341 32.8447 128.5 8.09584 -51.6734 40.1557 -77.2772 33.0912 GPRESSAVG: 222120 -63.2408 106.408 40.5147 122.168 4.30788 -52.5205 30.5105 -62.9276 36.037 TIMING: 222120 CPU: 703.079, 0.0030989/step Wall: 703.079, 0.0030989/step, 0.239201 hours remaining, 237.546875 MB of memory in use. ENERGY: 222120 3966.9710 20501.1204 14706.8164 241.9144 -202516.3590 2638.6535 120.1901 0.0000 51859.3691 -108481.3241 298.0365 -160340.6932 -108116.3793 298.7396 -216.0256 -197.3526 766940.5990 -6.9379 -7.6320 PRESSURE: 222160 -527.45 -17.3082 -152.965 -8.81181 0.857716 271.411 -108.254 221.036 -176.409 GPRESSURE: 222160 -484.784 -61.9894 -185.189 -23.2426 -18.7196 269.787 -159.895 109.095 -116.48 PRESSAVG: 222160 -74.6724 23.5518 -1.08115 38.8879 39.485 -108.008 47.8246 -147.705 -8.72706 GPRESSAVG: 222160 -74.9501 18.1924 3.9532 50.2528 40.1433 -104.971 47.5109 -166.85 -7.08213 TIMING: 222160 CPU: 703.202, 0.00308246/step Wall: 703.202, 0.00308246/step, 0.237897 hours remaining, 237.546875 MB of memory in use. ENERGY: 222160 3959.5472 20528.9029 14752.9237 250.2471 -202644.3962 2759.3080 122.8590 0.0000 51797.4008 -108473.2076 297.6804 -160270.6084 -108114.0449 298.0062 -234.3337 -206.6610 766298.9246 -14.6381 -13.9630 PRESSURE: 222200 -54.7768 -130.189 46.075 -111.386 201.542 -256.381 57.4071 -327.513 95.2989 GPRESSURE: 222200 -49.466 -157.653 -57.8454 -9.74217 224.963 -242.612 205.524 -361.72 137.028 PRESSAVG: 222200 -150.945 -48.6462 -22.9695 -41.5248 139.081 6.9012 6.80007 -51.9696 110.821 GPRESSAVG: 222200 -148.073 -51.112 -35.0419 -39.6331 138.245 1.75061 12.9487 -48.0971 106.999 TIMING: 222200 CPU: 703.325, 0.00308045/step Wall: 703.325, 0.00308045/step, 0.237708 hours remaining, 237.546875 MB of memory in use. ENERGY: 222200 4053.3092 20511.0138 14694.3697 249.9726 -203181.1027 3085.3905 117.7278 0.0000 51954.9805 -108514.3386 298.5860 -160469.3191 -108155.3658 298.5427 80.6881 104.1750 765655.7253 32.9855 32.3904 PRESSURE: 222240 118.158 146.575 -170.3 152.691 78.7827 178.442 -173.632 124.302 222.386 GPRESSURE: 222240 158.749 184.61 -154.609 65.835 64.4885 228.339 -124.903 7.75945 293.664 PRESSAVG: 222240 70.043 -129.709 -80.5174 -116.396 22.8428 -12.9369 -83.563 -85.5037 -70.0737 GPRESSAVG: 222240 66.1218 -118.526 -68.6792 -127.695 24.2795 -12.7787 -83.9278 -79.5812 -67.4599 TIMING: 222240 CPU: 703.449, 0.00309852/step Wall: 703.449, 0.00309852/step, 0.239068 hours remaining, 237.546875 MB of memory in use. ENERGY: 222240 3981.0746 20346.4078 14732.8171 240.3289 -202863.1376 3017.5616 114.5107 0.0000 51823.7040 -108606.7329 297.8315 -160430.4370 -108234.4395 298.6427 139.7756 172.3005 766433.3559 7.6041 7.6471 PRESSURE: 222280 172.602 -178.245 -94.5227 -151.323 297.658 -184.239 -84.9735 -150.114 -229.787 GPRESSURE: 222280 201.133 -195.511 -38.5206 -99.8038 293.736 -90.8618 -195.163 -114.808 -193.156 PRESSAVG: 222280 -30.8776 -20.1055 -37.2259 -9.64966 14.3642 109.883 -25.4807 104.33 -99.9837 GPRESSAVG: 222280 -27.8028 -31.0439 -45.6989 -1.42499 19.5195 108.772 -29.644 103.644 -109.164 TIMING: 222280 CPU: 703.572, 0.00306649/step Wall: 703.572, 0.00306649/step, 0.236563 hours remaining, 237.546875 MB of memory in use. ENERGY: 222280 3983.8920 20396.6260 14676.0997 251.7529 -203109.8178 3085.5011 118.7979 0.0000 51887.3483 -108709.8000 298.1973 -160597.1483 -108341.5271 297.9366 80.1576 100.5709 766093.2136 -38.8323 -39.1492 PRESSURE: 222320 -26.411 -39.1339 -234.25 -18.7375 -88.1224 -100.038 -277.374 -12.4166 -162.521 GPRESSURE: 222320 -31.0008 59.9918 -158.372 -107.101 -54.1307 -48.787 -291.877 13.3729 -118.641 PRESSAVG: 222320 104.023 -80.9506 -95.3943 -51.6179 -72.0193 17.8325 -109.773 81.2313 -15.0544 GPRESSAVG: 222320 102.499 -72.5706 -89.7778 -64.5969 -77.8687 18.5167 -110.26 79.2184 -9.20678 TIMING: 222320 CPU: 703.696, 0.0031081/step Wall: 703.696, 0.0031081/step, 0.239738 hours remaining, 237.546875 MB of memory in use. ENERGY: 222320 3994.2075 20498.0541 14727.5314 263.5052 -203022.6568 3093.3143 123.7305 0.0000 51612.1197 -108710.1942 296.6156 -160322.3140 -108348.0067 297.6463 -92.3515 -67.9241 767032.9236 5.6498 5.1411 PRESSURE: 222360 296.092 -97.1278 200.139 -51.6435 208.907 -165.776 104.504 -50.4996 -23.0908 GPRESSURE: 222360 344.61 -100.178 87.0481 -2.55223 218.42 -108.418 115.355 -170.753 5.7157 PRESSAVG: 222360 22.221 -175.789 25.793 -142.233 -66.9573 -4.90154 -42.2581 84.1711 14.1985 GPRESSAVG: 222360 21.1582 -169.464 17.0377 -133.272 -65.7175 -6.24694 -31.9216 87.926 13.5321 TIMING: 222360 CPU: 703.821, 0.00311839/step Wall: 703.821, 0.00311839/step, 0.240497 hours remaining, 237.546875 MB of memory in use. ENERGY: 222360 3917.6732 20398.3034 14701.8659 258.3439 -203341.4888 3365.5296 113.7681 0.0000 51902.3523 -108683.6525 298.2835 -160586.0048 -108322.2121 297.4236 160.6362 189.5819 765469.3922 -10.1792 -10.3424 PRESSURE: 222400 -34.1947 -18.7972 115.694 14.5846 243.756 -25.2637 33.5497 57.4529 -162.43 GPRESSURE: 222400 74.6638 -24.1458 173.14 -81.7138 249.114 36.0634 117.382 22.1807 -201.712 PRESSAVG: 222400 6.93076 -26.1728 239.289 9.80564 -13.9665 -84.0456 140.001 12.9353 53.5729 GPRESSAVG: 222400 8.04465 -43.9155 241.961 9.11325 -17.3591 -78.4827 131.363 6.78506 54.2755 TIMING: 222400 CPU: 703.946, 0.00311965/step Wall: 703.946, 0.00311965/step, 0.24056 hours remaining, 237.546875 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: 222400 4025.6317 20524.7466 14716.3421 258.3485 -203090.5315 2991.7858 114.0381 0.0000 51794.6952 -108664.9435 297.6648 -160459.6387 -108311.2423 297.5470 15.7104 40.6884 766015.0448 15.5124 14.9870 PRESSURE: 222440 19.7522 -92.9109 -83.2412 -51.2408 -212.067 -312.191 -130.212 -306.983 15.655 GPRESSURE: 222440 -15.4171 -107.137 -85.3627 -67.4399 -126.359 -337.691 -162.642 -293.198 39.8681 PRESSAVG: 222440 -46.3233 -49.445 110.359 -8.78177 -53.5871 -24.0391 43.0873 12.3616 17.4486 GPRESSAVG: 222440 -50.7001 -41.6182 117.12 7.01191 -48.0834 -22.8134 39.4646 12.6218 16.5298 TIMING: 222440 CPU: 704.071, 0.00313608/step Wall: 704.071, 0.00313608/step, 0.241792 hours remaining, 237.546875 MB of memory in use. ENERGY: 222440 4096.1562 20418.2822 14701.9608 239.1725 -203131.7734 3170.5377 119.5911 0.0000 51687.1352 -108698.9377 297.0467 -160386.0730 -108333.4848 297.6663 -58.8864 -33.9695 765628.2675 -27.4873 -27.4179 PRESSURE: 222480 -426.39 -115.048 156.31 -123.171 -377.144 -94.6899 181.349 -130.228 -186.094 GPRESSURE: 222480 -349.225 -157.081 173.998 -206.612 -354.619 -44.1565 112.508 -38.9983 -199.863 PRESSAVG: 222480 -128.397 -3.66068 5.74247 15.9947 -10.189 -124.223 1.80995 -137.035 -39.9222 GPRESSAVG: 222480 -129.237 -7.25805 8.4627 0.0194883 -13.5698 -118.7 4.45754 -134.516 -34.9744 TIMING: 222480 CPU: 704.196, 0.00311906/step Wall: 704.196, 0.00311906/step, 0.240445 hours remaining, 237.546875 MB of memory in use. ENERGY: 222480 4038.5238 20571.1695 14637.3830 242.0444 -202360.8920 2479.5972 115.5770 0.0000 51680.5041 -108596.0928 297.0086 -160276.5970 -108235.8974 298.0828 -329.8761 -301.2357 766839.0927 -59.5028 -59.2603 PRESSURE: 222520 -222.23 -95.2223 -96.6567 -160.576 -76.7773 206.964 -64.9241 135.454 -89.0651 GPRESSURE: 222520 -142.142 60.9759 -149.647 -65.127 -76.703 206.713 -74.3148 180.504 -85.1942 PRESSAVG: 222520 -43.898 1.26757 21.889 -37.6084 39.0294 21.9687 57.2259 -9.2793 -12.5605 GPRESSAVG: 222520 -37.3314 14.5913 9.68489 -34.5459 37.7508 8.25277 64.8855 -8.77689 -16.7873 TIMING: 222520 CPU: 704.322, 0.00315766/step Wall: 704.322, 0.00315767/step, 0.243386 hours remaining, 237.546875 MB of memory in use. ENERGY: 222520 3972.9960 20333.8684 14712.0015 233.5911 -202798.3768 2847.8674 116.0757 0.0000 51987.0301 -108594.9466 298.7702 -160581.9767 -108220.8648 298.2297 -129.3575 -101.3463 766121.7720 -5.8097 -5.4560 PRESSURE: 222560 97.0771 20.6122 -30.1035 -96.2841 66.8908 325.818 1.15057 164.21 -41.9161 GPRESSURE: 222560 161.458 -105.342 -22.4845 -85.6829 72.1902 295.093 69.0595 -97.9651 -38.0894 PRESSAVG: 222560 71.7107 -3.92105 7.69845 -101.227 -98.4905 61.574 44.9333 -67.4099 6.59233 GPRESSAVG: 222560 70.0715 -26.6154 12.2622 -98.1388 -94.2707 60.3976 41.9253 -67.3638 4.01896 TIMING: 222560 CPU: 704.447, 0.00311377/step Wall: 704.447, 0.00311377/step, 0.239968 hours remaining, 237.546875 MB of memory in use. ENERGY: 222560 3916.7518 20406.0516 14683.1514 256.5894 -203310.9489 3123.8158 121.7390 0.0000 52225.5385 -108577.3114 300.1409 -160802.8499 -108221.2392 298.9296 40.6839 65.1861 764269.1643 -6.7291 -6.7267 PRESSURE: 222600 384.061 146.287 -313.069 58.8417 -98.5801 72.8076 -302.325 -44.2379 609.276 GPRESSURE: 222600 458.125 192.112 -300.976 85.8191 -75.5489 78.8888 -162.937 43.4216 577.052 PRESSAVG: 222600 78.5637 -28.1401 -14.742 -135.012 -170.521 100.913 2.13265 -48.9283 3.03907 GPRESSAVG: 222600 79.1266 -13.7767 -12.1301 -137.238 -166.423 108.206 0.326288 -54.01 0.169494 TIMING: 222600 CPU: 704.572, 0.00312937/step Wall: 704.572, 0.00312937/step, 0.241135 hours remaining, 237.546875 MB of memory in use. ENERGY: 222600 3897.7941 20497.2888 14690.0793 242.0440 -203189.9913 3219.7990 126.4410 0.0000 51920.5295 -108596.0156 298.3880 -160516.5451 -108237.3618 298.7948 298.2523 319.8760 763188.1860 -29.6395 -29.0422 PRESSURE: 222640 172.954 33.1962 -32.6319 -23.1794 46.6388 245.157 -78.4521 163.862 -34.7029 GPRESSURE: 222640 224.626 47.7928 -14.0354 -49.1049 69.062 252 -34.1207 187.055 -17.5599 PRESSAVG: 222640 19.2068 21.8721 53.0923 -45.7675 -26.4214 128.906 40.5994 39.3162 8.81502 GPRESSAVG: 222640 13.6759 19.6319 57.6589 -42.5619 -27.7779 133.296 35.1241 44.4296 15.0371 TIMING: 222640 CPU: 704.697, 0.00312734/step Wall: 704.697, 0.00312734/step, 0.240944 hours remaining, 237.546875 MB of memory in use. ENERGY: 222640 4038.3969 20587.4637 14706.5524 241.0526 -202953.2542 3043.4037 124.9466 0.0000 51684.1908 -108527.2475 297.0298 -160211.4383 -108177.9317 298.2768 61.6299 92.0428 764044.7798 0.5335 0.3117 PRESSURE: 222680 -115.905 65.67 -114.863 54.0016 -472.936 43.7666 -185.901 -36.366 35.4509 GPRESSURE: 222680 -84.5129 96.3868 -101.012 222.247 -441.707 -25.0358 -195.138 37.4914 42.5764 PRESSAVG: 222680 94.8306 54.559 25.7501 16.542 -23.943 26.9997 -30.5086 -48.9802 37.5159 GPRESSAVG: 222680 101.736 56.3909 21.5442 17.4894 -29.8159 15.3973 -23.5607 -48.1362 35.1222 TIMING: 222680 CPU: 704.821, 0.00310735/step Wall: 704.821, 0.00310735/step, 0.23937 hours remaining, 237.546875 MB of memory in use. ENERGY: 222680 3986.3709 20549.5849 14691.0923 214.2999 -202676.1036 2642.3319 114.0527 0.0000 51928.1895 -108550.1815 298.4320 -160478.3710 -108193.7167 298.8464 -184.4634 -161.2145 763795.0551 36.1345 35.6808 PRESSURE: 222720 -313.086 -52.1631 142.616 -9.47677 -45.1574 108.895 72.1848 66.3019 -105.049 GPRESSURE: 222720 -280.143 -114.247 154.376 32.7992 6.63951 141.036 -147.285 137.13 -108.279 PRESSAVG: 222720 45.3263 20.4607 10.5514 40.1513 -8.16052 40.1653 -62.2215 -16.4707 -15.4696 GPRESSAVG: 222720 37.7607 5.91239 12.1654 40.6422 -4.85908 43.0478 -75.2783 -10.3454 -10.5718 TIMING: 222720 CPU: 704.946, 0.00310663/step Wall: 704.946, 0.00310663/step, 0.239279 hours remaining, 237.546875 MB of memory in use. ENERGY: 222720 4035.1324 20528.6334 14673.4782 248.5272 -202948.0962 3020.8368 117.3869 0.0000 51820.7171 -108503.3841 297.8144 -160324.1012 -108145.6538 298.1885 -154.4306 -127.2608 763798.9111 7.2321 7.4433 PRESSURE: 222760 -69.7253 -295.39 55.3491 -248.174 30.3619 -22.7734 -32.5398 -111.79 4.80259 GPRESSURE: 222760 47.9648 -343.696 171.803 -100.766 -19.2802 22.8973 -4.15778 -181.451 1.49035 PRESSAVG: 222760 30.6238 -65.478 112.081 -15.8794 -20.1013 77.4561 23.9549 16.1771 -10.0338 GPRESSAVG: 222760 30.4798 -41.9932 110.674 -21.1073 -20.9598 85.0827 42.3613 1.49222 -8.21534 TIMING: 222760 CPU: 705.07, 0.00312247/step Wall: 705.07, 0.00312246/step, 0.240464 hours remaining, 237.546875 MB of memory in use. ENERGY: 222760 3956.8977 20467.4197 14698.7293 259.0961 -202924.4548 2973.8866 120.0797 0.0000 51922.0136 -108526.3321 298.3965 -160448.3458 -108149.4563 298.0790 -11.5203 10.0583 764254.2358 0.1629 0.4349 PRESSURE: 222800 -185.044 -82.0347 -36.1442 -48.4834 -89.496 76.0362 -167.426 25.8952 -92.5983 GPRESSURE: 222800 -152.723 -9.03135 -135.606 -52.9686 -30.0926 47.2814 -185.445 77.9687 -108.371 PRESSAVG: 222800 0.504339 38.2719 30.62 80.0771 -41.9587 -76.1369 -85.0468 -156.548 2.07342 GPRESSAVG: 222800 2.75446 27.2016 33.1712 74.5767 -37.3508 -82.8618 -97.8509 -150.297 -6.12751 TIMING: 222800 CPU: 705.195, 0.00310266/step Wall: 705.195, 0.00310266/step, 0.238904 hours remaining, 237.546875 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: 222800 3893.5711 20517.9870 14657.3474 243.3701 -203067.0748 2882.7487 118.2437 0.0000 52246.4095 -108507.3973 300.2608 -160753.8068 -108146.5440 298.7222 -122.3795 -97.0623 764799.8549 -13.1270 -13.5746 PRESSURE: 222840 -4.26576 177.654 208.842 163.389 -21.9842 -276.378 41.4734 -245.058 349.66 GPRESSURE: 222840 67.5044 137.638 275.728 132.575 -24.4959 -302.501 86.4615 -122.782 375.384 PRESSAVG: 222840 9.87577 38.0346 42.764 56.4177 -10.0076 8.38906 -106.112 -3.44671 -55.2881 GPRESSAVG: 222840 11.7321 45.7395 32.4845 55.8173 -13.9151 14.2242 -88.769 -6.49953 -52.8895 TIMING: 222840 CPU: 705.319, 0.00310239/step Wall: 705.319, 0.00310239/step, 0.23885 hours remaining, 237.546875 MB of memory in use. ENERGY: 222840 3947.2581 20353.7734 14685.3092 236.8586 -203232.5727 3329.2936 108.8138 0.0000 51978.6264 -108592.6395 298.7219 -160571.2660 -108231.8413 298.5037 107.8035 139.4641 764647.3122 -18.4733 -18.3575 PRESSURE: 222880 -47.1821 31.7198 156.668 1.71584 -3.90165 -23.0498 27.6773 70.1728 -95.6887 GPRESSURE: 222880 -40.845 -40.5872 147.005 -0.331939 58.639 -54.9445 13.0873 32.6101 -107.276 PRESSAVG: 222880 -5.21467 54.5036 119.64 16.0934 -61.801 -99.5688 -33.1744 -22.0554 16.6506 GPRESSAVG: 222880 -5.63482 39.502 128.155 24.7429 -58.5727 -112.607 -47.4563 -17.7705 12.723 TIMING: 222880 CPU: 705.443, 0.00310209/step Wall: 705.443, 0.0031021/step, 0.238792 hours remaining, 237.546875 MB of memory in use. ENERGY: 222880 3946.5100 20529.7039 14743.1373 251.5322 -202714.4286 2833.7885 120.4075 0.0000 51721.6261 -108567.7231 297.2449 -160289.3492 -108211.5118 297.3795 -48.9242 -29.8275 765436.8435 -16.7884 -17.1615 PRESSURE: 222920 -154.801 180.985 -93.1965 148.012 -116.623 -14.428 -129.494 97.9331 -95.2634 GPRESSURE: 222920 -117.304 134.308 -112.038 138.751 -30.4803 -73.5057 -184.75 71.8965 -133.545 PRESSAVG: 222920 -65.9622 51.9112 -36.915 17.0623 117.836 -22.0666 -116.378 87.0352 -14.401 GPRESSAVG: 222920 -70.8698 63.9757 -42.3375 -1.44641 113.584 -10.6699 -114.151 82.9903 -4.06157 TIMING: 222920 CPU: 705.567, 0.0031123/step Wall: 705.567, 0.0031123/step, 0.239543 hours remaining, 237.546875 MB of memory in use. ENERGY: 222920 4070.5436 20507.5952 14664.7898 233.5482 -203361.2371 3237.9038 117.8481 0.0000 51971.6241 -108557.3842 298.6816 -160529.0083 -108206.7561 298.4849 -122.2291 -93.7764 765103.0082 12.4908 12.8841 PRESSURE: 222960 43.2484 -132.853 177.378 -138.891 264.972 226.941 190.797 294.244 -239.639 GPRESSURE: 222960 90.7409 -18.4173 187.857 -42.3287 209.75 191.966 122.818 373.283 -163.612 PRESSAVG: 222960 -55.5377 26.9974 15.7587 16.848 92.1295 8.22356 7.8116 104.463 -46.4935 GPRESSAVG: 222960 -50.9105 28.4061 14.2499 39.3719 90.8508 4.89955 10.126 105.06 -51.503 TIMING: 222960 CPU: 705.692, 0.00310975/step Wall: 705.692, 0.00310975/step, 0.239312 hours remaining, 237.546875 MB of memory in use. ENERGY: 222960 3955.3547 20549.7824 14662.1734 238.5775 -203178.1272 3278.0098 114.4914 0.0000 51843.6473 -108536.0907 297.9462 -160379.7380 -108184.5557 298.2516 22.8606 45.6263 765864.9724 -3.3005 -3.8542 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: 223000 190.185 193.851 -349.297 149.981 -140.989 -333.05 -237.493 -407.408 308.476 GPRESSURE: 223000 207.817 156.42 -348.07 100.877 -67.0219 -359.942 -208.38 -130.341 292.179 PRESSAVG: 223000 -22.5807 37.1368 -151.054 5.95994 -37.0001 88.0175 -89.0205 83.8655 -5.32621 GPRESSAVG: 223000 -28.3515 33.2743 -142.345 -5.71283 -35.2803 88.3832 -95.6118 97.4115 -1.13474 TIMING: 223000 CPU: 705.847, 0.00387647/step Wall: 705.847, 0.00387647/step, 0.298273 hours remaining, 237.546875 MB of memory in use. ENERGY: 223000 3966.6860 20523.4040 14658.2483 244.3556 -203178.6540 3218.6633 117.6640 0.0000 51716.3860 -108733.2467 297.2148 -160449.6327 -108374.4262 298.0556 119.2238 144.3245 765615.2185 -21.6357 -21.5888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 223000 PRESSURE: 223040 155.115 12.5229 78.4918 -43.7423 -6.93859 312.942 229.236 164.012 43.9081 GPRESSURE: 223040 264.79 42.8484 69.3818 -3.4528 -12.757 223.191 292.653 73.4654 11.4624 PRESSAVG: 223040 83.791 54.4112 -203.568 1.99281 60.0605 164.929 -65.209 29.759 -24.3804 GPRESSAVG: 223040 98.7888 56.7669 -205.515 4.42663 58.9931 160.873 -63.4569 17.7419 -38.2443 TIMING: 223040 CPU: 705.973, 0.00316971/step Wall: 705.973, 0.00316971/step, 0.243856 hours remaining, 237.546875 MB of memory in use. ENERGY: 223040 3959.5794 20518.1625 14667.3845 259.0869 -203279.4983 3172.8500 111.2520 0.0000 51797.5139 -108793.6691 297.6810 -160591.1831 -108425.5502 297.9095 64.0281 87.8316 764933.0065 39.8237 39.8459 PRESSURE: 223080 133.425 178.217 -290.636 75.3568 -148.805 -232.045 -194.556 -278.701 -46.5094 GPRESSURE: 223080 130.753 77.4779 -322.085 -46.3946 -5.52746 -265.72 -187.923 -234.325 -110.41 PRESSAVG: 223080 -0.36233 29.9497 -1.93371 -45.3037 -24.4801 47.2045 124.077 -52.2136 11.4263 GPRESSAVG: 223080 -8.09249 28.8934 -4.41564 -46.5114 -21.8053 46.17 130.407 -46.1825 16.692 TIMING: 223080 CPU: 706.096, 0.00306757/step Wall: 706.096, 0.00306757/step, 0.235964 hours remaining, 237.546875 MB of memory in use. ENERGY: 223080 3996.1731 20418.1111 14784.3211 223.4445 -203299.3686 3019.2759 110.3685 0.0000 51865.0277 -108882.6466 298.0690 -160747.6743 -108518.8833 298.1618 -20.6297 4.9386 765617.9101 -4.4720 -4.4019 PRESSURE: 223120 -244.454 90.6058 216.295 5.86737 -280.524 3.78906 252.302 8.95527 113.947 GPRESSURE: 223120 -189.549 157.162 188.063 8.5617 -263.06 -32.776 227.885 -4.95294 111.194 PRESSAVG: 223120 6.03993 76.0888 -81.3153 -22.9739 -99.3609 -28.0879 -8.60607 -35.5416 -56.5296 GPRESSAVG: 223120 10.2553 77.4813 -82.1565 -26.3494 -103.584 -14.6577 -14.981 -47.9425 -55.3563 TIMING: 223120 CPU: 706.22, 0.00308668/step Wall: 706.22, 0.00308668/step, 0.2374 hours remaining, 237.546875 MB of memory in use. ENERGY: 223120 3987.5443 20365.0169 14674.0714 232.7376 -202954.7857 2787.0129 124.9395 0.0000 51919.6816 -108863.7815 298.3831 -160783.4631 -108503.2217 297.3808 -137.0103 -113.8050 767074.6799 -49.9502 -49.5618 PRESSURE: 223160 -100.198 131.088 -203.722 55.3065 76.0316 -76.655 -241.738 -66.0715 -84.1299 GPRESSURE: 223160 -61.3972 95.3323 -172.4 129.251 109.828 11.8694 -181.268 -180.901 -70.1257 PRESSAVG: 223160 -60.3795 -35.6013 -24.7939 -124.009 34.22 -60.0193 -31.1851 -46.2814 23.4182 GPRESSAVG: 223160 -63.3681 -42.3599 -13.7598 -115.733 36.3464 -68.8356 -32.1969 -43.6731 23.9744 TIMING: 223160 CPU: 706.343, 0.00309291/step Wall: 706.343, 0.00309292/step, 0.237845 hours remaining, 237.546875 MB of memory in use. ENERGY: 223160 4029.9976 20463.6089 14689.4340 229.1975 -203134.6738 3093.2175 110.6742 0.0000 51683.1453 -108835.3988 297.0237 -160518.5442 -108475.5662 297.5384 -36.0989 -7.2317 765696.6563 -0.9138 -1.0158 PRESSURE: 223200 -115.909 -101.04 -108.855 -163.552 80.9542 -62.1476 -201.791 -86.909 -186.633 GPRESSURE: 223200 -138.135 -130.941 -95.6909 -119.511 142.873 -117.724 -273.777 -134.682 -156.947 PRESSAVG: 223200 -40.3553 -43.9146 -78.2672 -109.892 66.4044 43.9896 -151.276 23.3481 -40.7367 GPRESSAVG: 223200 -40.0736 -45.8109 -88.0261 -110.414 65.9826 49.5237 -147.024 28.1151 -41.4579 TIMING: 223200 CPU: 706.467, 0.00310227/step Wall: 706.467, 0.00310227/step, 0.23853 hours remaining, 237.546875 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: 223200 3937.6449 20394.4923 14792.8362 240.1055 -202853.0445 2864.0173 107.0645 0.0000 51758.0296 -108758.8542 297.4541 -160516.8838 -108395.6943 297.3268 -73.8628 -50.7365 766135.4383 -4.8959 -5.1830 PRESSURE: 223240 -354.295 -72.9619 -229.503 -93.8178 190.234 -104.337 -324.143 -123.616 -259.848 GPRESSURE: 223240 -226.043 -75.8442 -262.213 -25.0228 76.1973 -38.5116 -362.513 -49.7347 -181.369 PRESSAVG: 223240 -179.622 -13.7846 -92.2544 -53.8734 108.717 -47.3488 -196.053 -70.6928 104.734 GPRESSAVG: 223240 -176.862 -11.8302 -89.4801 -47.6189 101.706 -53.7834 -200.298 -73.7354 108.207 TIMING: 223240 CPU: 706.591, 0.00309616/step Wall: 706.591, 0.00309616/step, 0.238026 hours remaining, 237.546875 MB of memory in use. ENERGY: 223240 3994.2931 20436.8984 14690.8539 252.4690 -203130.7731 3220.4560 104.8161 0.0000 51803.9076 -108627.0789 297.7178 -160430.9865 -108275.4605 297.4841 -141.3033 -110.4050 766623.9870 11.2764 11.0171 PRESSURE: 223280 365.062 -145.573 90.7552 -105.249 -100.617 77.3581 -6.96006 105.954 177.41 GPRESSURE: 223280 358.034 -122.075 78.3778 -155.411 0.27595 74.8084 24.9436 -0.436871 162.82 PRESSAVG: 223280 -89.4544 -98.7547 30.1082 -91.5441 118.002 -50.165 -61.6787 -44.8429 -51.0982 GPRESSAVG: 223280 -93.4347 -98.3078 24.5577 -95.516 123.256 -44.095 -54.2204 -40.2242 -51.5898 TIMING: 223280 CPU: 706.714, 0.00307929/step Wall: 706.714, 0.00307929/step, 0.236695 hours remaining, 237.546875 MB of memory in use. ENERGY: 223280 4004.1951 20446.2088 14661.9362 222.9115 -203187.7251 3226.9222 102.9997 0.0000 51959.0472 -108563.5044 298.6094 -160522.5516 -108204.3136 298.5816 147.2852 173.7100 766361.7716 -7.5170 -7.2561 PRESSURE: 223320 -102.851 -43.8772 -58.8014 26.6029 116.077 19.1148 -92.5349 73.0575 -242.518 GPRESSURE: 223320 -96.8611 -11.2112 42.6801 28.9747 64.9121 122.902 -77.4548 117.514 -102.303 PRESSAVG: 223320 -36.96 -6.24313 62.7239 50.419 -97.8842 -2.616 -11.7797 40.5039 -4.15232 GPRESSAVG: 223320 -33.8154 -0.720032 74.2312 45.426 -104.813 -5.87057 -14.4699 42.9592 -1.28398 TIMING: 223320 CPU: 706.839, 0.00311823/step Wall: 706.839, 0.00311823/step, 0.239653 hours remaining, 237.546875 MB of memory in use. ENERGY: 223320 4008.5991 20546.7812 14713.4073 232.7619 -203213.2225 3031.8162 118.6106 0.0000 51991.1021 -108570.1442 298.7936 -160561.2463 -108198.8907 298.1548 -76.4307 -44.7506 766668.2059 -46.3322 -46.6375 PRESSURE: 223360 62.5444 -110.032 -259.025 -44.0625 27.3928 -78.0115 -256.727 8.60561 -8.70151 GPRESSURE: 223360 105.039 -55.7684 -356.553 1.76369 84.1193 -72.8572 -316.11 -19.4436 -36.8584 PRESSAVG: 223360 32.4063 -43.9743 0.947356 21.6669 -69.181 -47.5404 -10.0748 30.8566 -15.3656 GPRESSAVG: 223360 27.9969 -49.4949 -0.828239 22.2025 -61.3154 -44.3958 -16.6251 34.4909 -18.4967 TIMING: 223360 CPU: 706.962, 0.00308006/step Wall: 706.962, 0.00308005/step, 0.236685 hours remaining, 237.546875 MB of memory in use. ENERGY: 223360 3992.3104 20582.3293 14699.4463 238.1362 -203189.3500 3081.6259 116.2771 0.0000 51864.9231 -108614.3018 298.0684 -160479.2248 -108247.3299 298.5190 27.0786 50.7666 765327.9461 -17.3801 -17.2717 PRESSURE: 223400 -162.869 -153.456 170.407 -109.865 17.0086 -51.1869 172.355 -10.2905 -175.699 GPRESSURE: 223400 -149.223 -184.453 108.442 -99.3639 33.9091 15.4038 196.76 -94.7126 -141.95 PRESSAVG: 223400 -54.9681 -133.846 43.0957 -72.5832 59.3587 36.134 44.4201 100.779 -57.0268 GPRESSAVG: 223400 -54.0287 -135.616 49.8583 -72.0961 58.121 23.6087 45.2504 93.713 -56.6333 TIMING: 223400 CPU: 707.086, 0.00308356/step Wall: 707.086, 0.00308357/step, 0.236921 hours remaining, 237.546875 MB of memory in use. ENERGY: 223400 3940.5282 20495.7633 14639.8340 235.0000 -203205.6429 3316.3733 128.4209 0.0000 51871.2672 -108578.4560 298.1049 -160449.7232 -108220.4226 298.2137 -107.1865 -85.7545 765169.0733 -17.5454 -17.5137 PRESSURE: 223440 130.828 -119.552 -167.62 -120.754 138.48 52.0045 -219.699 47.226 -88.098 GPRESSURE: 223440 80.9923 -90.9211 -223.827 -29.0798 225.002 45.6304 -132.748 136.418 -48.7089 PRESSAVG: 223440 -5.44919 -26.416 -3.77037 -1.11754 -21.0972 23.304 -17.2493 31.5402 56.0734 GPRESSAVG: 223440 -6.95556 -27.2925 -17.9922 4.68844 -19.2747 23.513 -8.28926 38.6529 55.8182 TIMING: 223440 CPU: 707.21, 0.00310878/step Wall: 707.21, 0.00310878/step, 0.238823 hours remaining, 237.546875 MB of memory in use. ENERGY: 223440 4019.4119 20500.1370 14658.3252 246.7111 -203190.2864 2909.2080 123.4686 0.0000 52165.4630 -108567.5614 299.7956 -160733.0244 -108204.9531 299.1852 60.4032 85.7618 764476.4999 9.8423 9.8627 PRESSURE: 223480 -302.414 -378.073 117.116 -445.86 86.4721 88.3419 64.1302 115.48 91.0833 GPRESSURE: 223480 -240.445 -381.777 191.381 -499.249 154.544 164.995 61.8113 163.6 35.5459 PRESSAVG: 223480 -44.6869 -52.3724 -13.7231 -96.6338 75.901 76.0498 -67.8402 77.6284 8.98644 GPRESSAVG: 223480 -40.8272 -51.7768 -4.90094 -107.745 72.5714 84.6424 -77.0733 60.8222 8.23778 TIMING: 223480 CPU: 707.334, 0.00310244/step Wall: 707.334, 0.00310244/step, 0.238302 hours remaining, 237.546875 MB of memory in use. ENERGY: 223480 3999.1716 20448.9418 14585.3077 245.7232 -202824.7678 2882.2290 120.1158 0.0000 51996.9347 -108546.3441 298.8271 -160543.2788 -108179.5367 299.2812 -41.6196 -16.7850 765392.3918 13.4002 13.3273 PRESSURE: 223520 -343.246 32.6612 -72.4364 -60.5764 -78.4309 -41.1224 -121.488 64.2668 -122.406 GPRESSURE: 223520 -297.049 57.8017 -74.1138 4.02865 -72.3061 -64.2509 -164.256 59.4143 -126.503 PRESSAVG: 223520 -74.1607 -83.6573 -23.5617 -168.295 45.9015 -185.549 -84.9477 -103.643 49.7941 GPRESSAVG: 223520 -73.9417 -76.482 -24.5951 -165.77 45.3408 -185.514 -86.4615 -81.4593 50.0799 TIMING: 223520 CPU: 707.458, 0.00309406/step Wall: 707.458, 0.00309406/step, 0.237624 hours remaining, 237.546875 MB of memory in use. ENERGY: 223520 3978.3633 20549.2055 14710.5327 227.0712 -203012.2446 3021.1971 118.9098 0.0000 51802.7187 -108604.2461 297.7109 -160406.9649 -108233.5323 298.0176 -181.3610 -165.2863 766749.9517 7.1783 7.1597 PRESSURE: 223560 31.4484 181.59 97.8983 98.2216 165.805 -229.068 56.3826 -149.875 81.227 GPRESSURE: 223560 69.1399 118.587 77.2139 113.398 214.361 -349.659 107.452 -181.944 73.4629 PRESSAVG: 223560 -120.46 96.238 -60.1124 1.89293 196.908 -46.094 -95.9563 45.5932 -92.6039 GPRESSAVG: 223560 -125.263 94.9853 -66.2057 4.19192 195.835 -55.0606 -85.463 30.7101 -87.2481 TIMING: 223560 CPU: 707.582, 0.00310698/step Wall: 707.582, 0.00310698/step, 0.238581 hours remaining, 237.546875 MB of memory in use. ENERGY: 223560 3987.8121 20481.7028 14734.7899 244.4222 -202941.7130 3102.3189 116.1407 0.0000 51848.4889 -108426.0374 297.9740 -160274.5263 -108068.1812 298.4046 92.8269 118.9880 766547.9732 -5.3852 -5.5586 PRESSURE: 223600 -36.9884 -128.959 -152.604 -168.54 -165.22 94.6715 -146.873 129.122 114.805 GPRESSURE: 223600 -7.68195 -195.326 -154.577 -38.6849 -126.957 55.8988 -203.564 89.6473 125.462 PRESSAVG: 223600 -76.2904 -39.9291 -72.5552 -98.04 -106.099 -22.1251 -93.9789 42.2789 83.2094 GPRESSAVG: 223600 -71.6734 -55.2484 -69.2409 -90.7986 -102.334 -10.113 -104.135 43.0214 76.3677 TIMING: 223600 CPU: 707.707, 0.00311935/step Wall: 707.707, 0.00311935/step, 0.239497 hours remaining, 237.546875 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: 223600 4034.6177 20711.7238 14663.7043 232.7090 -203220.9733 3194.3258 115.6570 0.0000 51844.0844 -108424.1512 297.9487 -160268.2356 -108057.4293 297.8346 -29.1347 -3.0590 766639.1468 -33.0601 -32.5467 PRESSURE: 223640 139.881 -127.325 -72.7107 -102.659 -150.339 59.1861 19.7642 89.1051 -174.606 GPRESSURE: 223640 168.863 -73.6761 -48.241 -119.657 -124.354 28.8008 0.668149 92.0797 -164.506 PRESSAVG: 223640 57.5308 -40.4286 -141.108 -51.0044 13.985 86.1128 -97.9681 120.763 -83.626 GPRESSAVG: 223640 55.6828 -31.8914 -138.155 -54.6042 17.4727 78.4132 -98.4813 123.739 -86.7484 TIMING: 223640 CPU: 707.832, 0.00311712/step Wall: 707.832, 0.00311712/step, 0.239291 hours remaining, 237.546875 MB of memory in use. ENERGY: 223640 3895.5117 20674.2778 14749.3798 287.2213 -203076.4821 3094.6046 120.0158 0.0000 51814.7398 -108440.7313 297.7800 -160255.4711 -108090.8680 298.8236 -61.6879 -39.9987 766900.9469 -4.0367 -4.5309 PRESSURE: 223680 7.73485 33.3457 -166.359 107.317 -75.0753 -57.602 -35.4411 -68.8624 216.483 GPRESSURE: 223680 83.6485 -114.104 -138.929 183.218 -16.4966 -64.9349 -47.2134 41.1023 181.52 PRESSAVG: 223680 -92.3739 2.37493 -218.506 50.904 86.6087 -43.9483 -94.2868 -36.8306 9.32409 GPRESSAVG: 223680 -90.8145 0.132133 -225.61 45.3148 84.1205 -43.1296 -83.236 -26.8748 13.675 TIMING: 223680 CPU: 707.955, 0.00308711/step Wall: 707.955, 0.00308711/step, 0.236953 hours remaining, 237.546875 MB of memory in use. ENERGY: 223680 3984.6783 20582.3903 14672.7666 241.9650 -203424.0296 3425.7406 111.9860 0.0000 51975.3023 -108429.2006 298.7028 -160404.5029 -108080.6524 299.1029 49.7143 82.8906 766161.3062 1.1863 2.3270 PRESSURE: 223720 -193.769 -207.075 -439.898 -117.25 58.1277 53.0899 -336.943 17.7922 73.1411 GPRESSURE: 223720 -94.7475 -211.285 -387.347 -61.2169 20.1102 82.5866 -235.476 30.5411 78.6913 PRESSAVG: 223720 -8.39554 -144 -165.553 -54.3864 43.6774 84.7051 -42.375 67.3961 78.1773 GPRESSAVG: 223720 -9.6397 -130.566 -162.265 -59.1104 43.9651 91.1896 -49.9494 54.6134 78.0209 TIMING: 223720 CPU: 708.078, 0.00308448/step Wall: 708.078, 0.00308448/step, 0.236717 hours remaining, 237.546875 MB of memory in use. ENERGY: 223720 4008.7206 20518.4453 14753.4659 250.0973 -203046.7294 2833.3175 108.3559 0.0000 52237.6540 -108336.6728 300.2105 -160574.3268 -107974.2589 299.1116 -20.8333 1.3513 766677.8560 37.8197 37.4488 PRESSURE: 223760 302.756 -161.545 -39.1099 -82.4122 -173.157 -45.5458 -32.6707 -67.3915 -80.1679 GPRESSURE: 223760 317.719 -163.619 -27.9397 -54.1549 -107.432 -175.351 -81.6985 -101.382 -73.0853 PRESSAVG: 223760 -105.945 -79.2479 -132.811 0.562034 10.6856 92.7647 -87.8158 50.0947 -47.0932 GPRESSAVG: 223760 -102.543 -90.7437 -129.529 14.8972 11.5519 88.6148 -93.0081 48.517 -51.3653 TIMING: 223760 CPU: 708.201, 0.00307188/step Wall: 708.201, 0.00307188/step, 0.235715 hours remaining, 237.546875 MB of memory in use. ENERGY: 223760 4003.8365 20562.4603 14718.6716 254.3417 -202906.5688 2931.9459 117.2757 0.0000 51994.1014 -108323.9356 298.8108 -160318.0371 -107956.1864 298.3385 16.4772 45.7340 765974.4272 -47.4507 -47.4520 PRESSURE: 223800 179.088 -41.0812 266.897 26.2592 280.612 285.539 165.001 289.519 -268.07 GPRESSURE: 223800 198.681 33.8707 352.233 0.993744 301.073 221.766 43.6817 168.454 -239.505 PRESSAVG: 223800 76.7676 -27.3412 114.765 53.0631 -81.088 4.15671 68.3052 -9.03033 -52.3528 GPRESSAVG: 223800 73.7988 -19.3939 113.214 38.0463 -85.1781 1.05682 73.4751 -16.6301 -46.2742 TIMING: 223800 CPU: 708.326, 0.00310679/step Wall: 708.326, 0.0031068/step, 0.238361 hours remaining, 237.546875 MB of memory in use. ENERGY: 223800 3958.4509 20595.1219 14755.1018 250.9629 -203573.3428 3347.3244 130.4502 0.0000 52105.3881 -108430.5426 299.4504 -160535.9307 -108073.5484 298.5471 63.8765 86.7498 764065.7436 -18.8911 -19.2178 PRESSURE: 223840 70.431 85.2862 32.7617 55.5065 276.495 -52.7577 -67.3029 -32.6901 -4.68863 GPRESSURE: 223840 97.2084 55.0869 62.7709 114.466 278.634 -62.9897 15.9921 -9.4839 38.4742 PRESSAVG: 223840 -46.8742 36.5908 153.09 57.0975 -70.685 28.8654 49.7459 26.2585 1.04173 GPRESSAVG: 223840 -46.3048 24.3209 152.82 73.6775 -69.7544 36.4428 49.2561 33.9818 0.332077 TIMING: 223840 CPU: 708.45, 0.00312082/step Wall: 708.45, 0.00312082/step, 0.239402 hours remaining, 237.546875 MB of memory in use. ENERGY: 223840 3969.5772 20590.5008 14720.9549 247.8850 -203571.0760 3351.4173 125.4970 0.0000 52132.5245 -108432.7193 299.6063 -160565.2437 -108061.5190 299.0762 114.0792 138.1057 765006.2650 -38.8391 -38.5757 PRESSURE: 223880 -51.3937 -55.0913 20.896 -158.552 103.857 82.0332 -34.5053 84.4901 -90.195 GPRESSURE: 223880 -19.2739 -118.768 16.2142 -244.103 124.852 28.1611 4.91905 82.8458 -70.2961 PRESSAVG: 223880 55.4878 88.6317 132.292 18.0573 101.278 16.232 36.3957 39.3782 48.1072 GPRESSAVG: 223880 54.1314 88.0986 133.246 12.9839 103.849 17.8501 32.8355 32.451 46.6047 TIMING: 223880 CPU: 708.575, 0.0031008/step Wall: 708.575, 0.0031008/step, 0.237831 hours remaining, 237.546875 MB of memory in use. ENERGY: 223880 4035.7864 20474.8143 14746.0519 255.5975 -203330.8481 2981.0721 117.9357 0.0000 52159.8329 -108559.7573 299.7633 -160719.5902 -108192.8710 299.6052 -12.5771 11.7606 763388.3064 68.2909 68.1950 PRESSURE: 223920 -34.8717 79.8111 -16.6061 -51.6098 93.5651 70.1088 12.3305 29.6111 -93.0149 GPRESSURE: 223920 8.6166 119.839 40.0528 64.853 107.589 161.382 -70.2314 -89.1199 -72.5699 PRESSAVG: 223920 -29.2997 47.2044 87.4082 -75.1096 -19.0578 -64.5025 71.9619 -70.2947 -82.4455 GPRESSAVG: 223920 -25.1046 49.6026 69.5955 -83.08 -22.2772 -64.6515 84.0037 -63.6523 -84.178 TIMING: 223920 CPU: 708.698, 0.00309051/step Wall: 708.698, 0.00309051/step, 0.237008 hours remaining, 237.546875 MB of memory in use. ENERGY: 223920 3967.6357 20624.5759 14762.0362 261.1402 -203146.1263 2831.3001 113.8077 0.0000 52083.3917 -108502.2387 299.3240 -160585.6304 -108133.8323 299.0129 -11.4405 14.5451 764062.8679 -43.6010 -43.8532 PRESSURE: 223960 68.7643 -69.7616 -46.757 -172.237 -221.777 -65.3248 6.27276 -71.0279 -393.391 GPRESSURE: 223960 98.7107 -225.543 -78.5485 -26.2875 -293.963 -57.3835 -18.3174 -36.6091 -258.43 PRESSAVG: 223960 -10.2744 3.83549 -97.8456 -118.3 -34.448 30.0662 -57.075 0.315363 -29.4425 GPRESSAVG: 223960 -14.0811 5.57227 -82.3858 -107.316 -31.6529 19.4672 -64.0842 7.19412 -28.7674 TIMING: 223960 CPU: 708.822, 0.00310771/step Wall: 708.822, 0.00310771/step, 0.238292 hours remaining, 237.546875 MB of memory in use. ENERGY: 223960 4030.9497 20575.0739 14751.4517 256.1585 -203130.1782 2850.9597 112.4026 0.0000 52201.4065 -108351.7758 300.0022 -160553.1823 -107988.5581 298.9776 -182.1347 -151.2274 764966.8491 -24.7216 -24.8338 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 72.3542 67.3612 -52.4997 57.6359 -55.3562 67.1325 -13.3889 85.5339 103.008 GPRESSURE: 224000 148.226 103.805 -40.3262 1.63508 -33.1104 100.476 13.88 229.692 86.8887 PRESSAVG: 224000 -24.8241 60.8359 -100.49 7.47014 8.9495 -37.0766 -35.1817 -28.111 14.4623 GPRESSAVG: 224000 -23.186 63.2979 -99.5679 4.92935 3.85077 -25.6363 -38.1017 -39.4125 17.4754 TIMING: 224000 CPU: 709.081, 0.00646019/step Wall: 709.081, 0.00646019/step, 0.495281 hours remaining, 237.671875 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: 224000 3941.8565 20722.5519 14702.7266 249.5460 -203064.4115 3059.5661 114.1736 0.0000 52006.8148 -108267.1759 298.8839 -160273.9907 -107904.6923 299.4748 40.0020 67.3349 765895.3750 -0.4708 -0.6199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 224000 PRESSURE: 224040 133.21 14.9608 130.647 73.2441 -117.285 127.776 196.168 159.091 -256.114 GPRESSURE: 224040 111.914 30.6882 86.0601 27.71 -137.124 44.9144 163.896 96.7547 -158.816 PRESSAVG: 224040 -8.67748 -62.3252 9.34384 -32.2015 -33.1734 -11.9427 55.0869 1.34161 63.0037 GPRESSAVG: 224040 -9.52571 -55.2518 -11.5731 -34.186 -26.6661 -11.8703 71.7662 2.249 56.2335 TIMING: 224040 CPU: 709.23, 0.00374086/step Wall: 709.23, 0.00374087/step, 0.286758 hours remaining, 237.671875 MB of memory in use. ENERGY: 224040 4037.9216 20658.0646 14734.3555 256.6559 -202825.8905 2810.5910 109.4911 0.0000 51958.6950 -108260.1156 298.6073 -160218.8107 -107894.8917 299.3012 -80.0633 -61.3421 765786.0067 7.0510 6.6806 PRESSURE: 224080 -188.76 -282.377 146.004 -194.922 -77.6997 -90.849 153.996 -60.1011 360.068 GPRESSURE: 224080 -169.089 -371.63 116.258 -155.291 -13.4415 26.878 116.813 -100.031 356.473 PRESSAVG: 224080 21.8811 -64.388 -1.49202 10.3218 -53.7215 -27.1594 37.9718 6.81695 -46.2021 GPRESSAVG: 224080 17.2728 -72.1097 6.27413 4.26766 -55.9027 -31.1279 38.4582 15.9304 -38.66 TIMING: 224080 CPU: 709.355, 0.00310653/step Wall: 709.355, 0.00310652/step, 0.238098 hours remaining, 237.671875 MB of memory in use. ENERGY: 224080 3973.4015 20582.7686 14808.5884 272.9705 -203442.0887 3251.5930 128.7121 0.0000 52150.4482 -108273.6064 299.7093 -160424.0546 -107913.5555 299.6899 31.2029 57.9810 765160.9155 -26.0142 -25.7633 PRESSURE: 224120 -4.00475 -91.5003 -31.8805 -60.3717 -55.663 -0.382895 -44.5543 11.6451 133.695 GPRESSURE: 224120 58.3959 -100.572 -45.7459 -9.5868 9.82209 28.0313 12.927 6.49734 86.0205 PRESSAVG: 224120 -29.4027 -97.7974 119.864 -27.1017 23.1121 -27.1665 122.776 -3.87581 38.8876 GPRESSAVG: 224120 -28.3164 -94.3403 127.295 -15.6858 29.2589 -34.8899 109.898 -0.018838 33.6513 TIMING: 224120 CPU: 709.48, 0.0031348/step Wall: 709.48, 0.00313481/step, 0.240231 hours remaining, 237.671875 MB of memory in use. ENERGY: 224120 3952.1514 20700.0412 14750.0589 236.6632 -203459.1907 3352.5308 122.5679 0.0000 52084.1666 -108261.0106 299.3284 -160345.1772 -107901.7131 299.5682 24.6757 51.4128 764801.9578 10.8656 11.5313 PRESSURE: 224160 -240.468 110.888 286.665 65.7715 23.5444 235.818 159.555 278.55 -376.395 GPRESSURE: 224160 -237.826 42.2774 288.95 36.9857 48.998 187.795 75.4887 264.296 -334.728 PRESSAVG: 224160 -23.9771 90.7925 167.461 77.3471 16.8014 28.1377 93.735 51.9781 -57.2599 GPRESSAVG: 224160 -25.2403 81.7812 168.42 61.5185 11.2965 39.6573 94.7692 48.6046 -51.2326 TIMING: 224160 CPU: 709.604, 0.00310859/step Wall: 709.604, 0.00310859/step, 0.238187 hours remaining, 237.671875 MB of memory in use. ENERGY: 224160 4064.4094 20639.9054 14752.5314 237.6718 -202632.0643 2533.8191 117.5494 0.0000 52061.5983 -108224.5794 299.1987 -160286.1777 -107858.7197 299.1645 -197.7728 -174.5185 765989.1861 -21.4785 -21.7255 PRESSURE: 224200 -120.525 -2.46571 -87.282 -100.915 -189.821 -12.5988 -221.682 21.5467 121.519 GPRESSURE: 224200 -58.2495 79.6348 -159.445 -66.775 -120.753 36.6943 -118.995 121.807 65.2517 PRESSAVG: 224200 -52.2078 -15.5289 194.498 -89.785 54.345 82.4208 54.3178 127.865 -29.3359 GPRESSAVG: 224200 -51.2816 -11.013 188.237 -78.1928 53.9685 81.4992 59.8654 122.547 -30.1011 TIMING: 224200 CPU: 709.729, 0.00311893/step Wall: 709.729, 0.00311893/step, 0.238945 hours remaining, 237.671875 MB of memory in use. ENERGY: 224200 3982.8761 20685.5521 14714.4235 246.1238 -202836.3745 2590.8733 112.5187 0.0000 52344.0339 -108159.9731 300.8219 -160504.0070 -107789.0366 300.0976 -62.9423 -37.9171 764921.6190 -9.0662 -9.1381 PRESSURE: 224240 57.8461 -21.3219 169.88 -105.775 31.1505 151.954 53.581 150.519 312.725 GPRESSURE: 224240 140.92 -4.60869 130.733 -53.549 32.1494 198.773 -9.81057 22.4791 312.658 PRESSAVG: 224240 -18.6849 64.3083 117.849 -27.8997 -53.2591 194.875 -6.51784 199.736 63.9658 GPRESSAVG: 224240 -14.4004 68.1674 122.902 -26.5292 -54.8772 196.001 -21.8876 203.172 61.8467 TIMING: 224240 CPU: 709.853, 0.00310408/step Wall: 709.853, 0.00310408/step, 0.237772 hours remaining, 237.671875 MB of memory in use. ENERGY: 224240 4060.9231 20650.6226 14694.3388 239.4628 -202577.9174 2664.1646 111.3983 0.0000 52017.9428 -108139.0643 298.9478 -160157.0072 -107786.3367 299.4413 133.9072 161.9093 765824.4214 -2.6594 -2.4770 PRESSURE: 224280 174.287 162.462 118.427 131.342 292.09 18.9758 54.4257 21.1259 -171.649 GPRESSURE: 224280 158.679 167.378 156.49 46.2247 309.107 28.1894 69.9931 39.5686 -83.8003 PRESSAVG: 224280 -162.921 -3.07586 60.4144 -63.634 155.53 132.224 -26.1324 130.899 49.9938 GPRESSAVG: 224280 -168.012 2.34088 52.8392 -65.3769 161.02 125.1 -5.0595 136.875 48.5094 TIMING: 224280 CPU: 709.978, 0.00310721/step Wall: 709.978, 0.00310721/step, 0.237978 hours remaining, 237.671875 MB of memory in use. ENERGY: 224280 4063.2904 20536.9685 14797.5118 241.9242 -202886.4036 3061.4302 104.8241 0.0000 51985.4424 -108095.0119 298.7611 -160080.4543 -107731.7082 299.4552 98.2426 127.9954 765818.6901 14.2009 13.8391 LDB: ============= START OF LOAD BALANCING ============== 723.174 LDB: ============== END OF LOAD BALANCING =============== 723.174 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 723.175 PRESSURE: 224320 -241.195 -146.569 -199.767 -104.363 288.126 30.4267 -234.018 24.285 269.247 GPRESSURE: 224320 -193.925 -225.264 -204.808 -71.2748 265.795 30.1624 -281.423 139.91 325.863 PRESSAVG: 224320 -43.8503 -103.311 45.5677 -94.5057 90.8089 36.668 -11.9791 42.2376 -43.8934 GPRESSAVG: 224320 -40.5529 -114.899 51.5209 -97.1289 87.8191 42.6975 -13.0412 32.6252 -43.1788 TIMING: 224320 CPU: 710.105, 0.00317232/step Wall: 710.105, 0.00317232/step, 0.242929 hours remaining, 235.937500 MB of memory in use. ENERGY: 224320 4049.4427 20800.3793 14728.9311 235.3250 -203027.7990 3099.2936 104.7425 0.0000 51856.9545 -108152.7303 298.0226 -160009.6848 -107800.0609 299.6034 105.3922 132.5777 766227.0505 1.0217 1.3625 PRESSURE: 224360 131.364 20.7256 -39.4389 76.236 357.671 -218.459 -21.173 -222.392 526.86 GPRESSURE: 224360 245.352 -22.0236 -7.34771 174.912 332.947 -286.138 -57.8545 -252.529 513.961 PRESSAVG: 224360 -84.3622 -85.7983 -49.9579 -23.1417 122.132 -10.1259 -51.9852 -17.1093 95.6317 GPRESSAVG: 224360 -86.744 -82.5168 -43.8468 -17.7727 125.89 -15.6929 -64.5205 -10.8181 92.675 TIMING: 224360 CPU: 710.229, 0.00310312/step Wall: 710.229, 0.00310312/step, 0.237596 hours remaining, 235.937500 MB of memory in use. ENERGY: 224360 4021.6937 20525.6943 14694.9201 244.7731 -203320.2174 3329.9880 105.3986 0.0000 52188.3719 -108209.3777 299.9273 -160397.7496 -107844.0503 299.3715 338.6319 364.0868 765474.5395 44.4671 43.9402 LDB: ============= START OF LOAD BALANCING ============== 723.487 LDB: Largest compute 6994 load 0.030256 is 15.5% of average load 0.195772 LDB: Average compute 0.004389 is 2.2% of average load 0.195772 LDB: TIME 723.49 LOAD: AVG 0.195772 MAX 0.21518 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 235.938 MB LDB: TIME 723.49 LOAD: AVG 0.195772 MAX 0.21518 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.938 MB LDB: TIME 723.491 LOAD: AVG 0.195772 MAX 0.21518 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 235.938 MB LDB: ============== END OF LOAD BALANCING =============== 723.493 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 723.497 PRESSURE: 224400 8.99794 63.9618 -11.9951 49.5875 339.298 -109.338 72.7585 -60.9476 -238.774 GPRESSURE: 224400 30.4052 73.0667 -24.0352 -25.7385 360.374 -115.058 65.9598 -226.42 -209.964 PRESSAVG: 224400 36.8649 -88.5745 53.8201 -72.1052 136.213 -142.857 102.017 -112.733 -48.8092 GPRESSAVG: 224400 38.9405 -81.3772 56.384 -70.9304 136.567 -135.994 99.1882 -118.82 -51.4479 TIMING: 224400 CPU: 710.365, 0.00339756/step Wall: 710.365, 0.00339756/step, 0.260102 hours remaining, 237.226562 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: 224400 4090.2687 20637.3987 14699.9766 242.3710 -203155.7110 3072.1162 114.5346 0.0000 52233.9837 -108065.0616 300.1894 -160299.0453 -107696.0771 299.5202 36.5074 60.2716 765541.9882 41.4229 41.3534 PRESSURE: 224440 135.638 121.533 -164.618 38.1199 124.236 -97.4571 -59.1704 -96.456 -357.597 GPRESSURE: 224440 158.753 59.6777 -287.766 106.677 169.933 -176.319 49.1998 -102.844 -326.891 PRESSAVG: 224440 -9.26149 17.2202 -181.465 -38.9218 -2.54367 -132.741 -77.7082 -99.8497 -47.0509 GPRESSAVG: 224440 -9.97279 18.4981 -184.835 -45.8364 -6.34474 -133.879 -66.2837 -98.6798 -40.4972 TIMING: 224440 CPU: 710.489, 0.00309949/step Wall: 710.489, 0.0030995/step, 0.237249 hours remaining, 237.296875 MB of memory in use. ENERGY: 224440 3924.3114 20588.2644 14726.8173 245.9633 -203091.8327 3189.8517 127.6871 0.0000 52193.4724 -108095.4651 299.9566 -160288.9375 -107727.9781 299.8146 -32.5742 0.5981 765782.8156 -19.6187 -18.9383 PRESSURE: 224480 -316.926 -289.831 71.8559 -332.577 -0.402354 21.5225 119.803 -83.2831 -271.566 GPRESSURE: 224480 -320.111 -287.64 39.5604 -158.887 63.6885 52.2991 111.485 -159.257 -264.832 PRESSAVG: 224480 -66.7397 95.6763 -84.4151 34.3989 100.756 -11.7075 -2.72878 -83.1319 11.9723 GPRESSAVG: 224480 -63.6213 89.4317 -81.626 36.3371 96.9862 -13.5687 -7.58019 -86.5467 11.5179 TIMING: 224480 CPU: 710.614, 0.00314781/step Wall: 710.614, 0.00314781/step, 0.240912 hours remaining, 237.296875 MB of memory in use. ENERGY: 224480 4001.8099 20531.3875 14748.6145 266.7911 -202914.1986 2872.6265 121.0288 0.0000 52229.5214 -108142.4189 300.1638 -160371.9403 -107782.3513 299.6171 -196.2980 -173.7515 766907.7621 15.3294 14.9609 PRESSURE: 224520 -265.381 154.659 -418.909 148.711 241.453 2.04995 -392.944 -75.3028 -218.116 GPRESSURE: 224520 -207.6 124.68 -349.842 105.61 236.779 -145.521 -293.62 -93.6039 -182.262 PRESSAVG: 224520 -9.30758 76.7989 -37.2364 51.823 5.76464 -11.7682 -7.50293 -99.0314 5.54631 GPRESSAVG: 224520 -13.8661 68.1223 -32.0661 59.6075 8.79391 -19.0888 -14.8575 -96.0873 6.66983 TIMING: 224520 CPU: 710.74, 0.00312997/step Wall: 710.74, 0.00312997/step, 0.239513 hours remaining, 237.367188 MB of memory in use. ENERGY: 224520 3960.7104 20699.9529 14719.4307 251.3356 -203020.7008 3124.2203 110.1087 0.0000 52078.1254 -108076.8168 299.2937 -160154.9423 -107718.8566 300.3166 -80.6812 -51.0278 766832.5447 0.6678 0.5326 PRESSURE: 224560 -142.129 -81.0015 397.356 3.44407 42.046 23.3573 391.983 -82.785 153.637 GPRESSURE: 224560 -146.933 -60.2477 357.82 -57.3521 63.1949 10.4788 365.363 62.2593 198.322 PRESSAVG: 224560 -100.018 -35.6454 -60.7075 0.901698 -5.88384 -112.294 -52.7901 -191.703 51.8006 GPRESSAVG: 224560 -97.84 -17.8074 -66.8729 -15.979 -3.71285 -97.9911 -41.4104 -182.473 48.1315 TIMING: 224560 CPU: 710.865, 0.00312348/step Wall: 710.865, 0.00312348/step, 0.238981 hours remaining, 237.367188 MB of memory in use. ENERGY: 224560 4052.3263 20825.9349 14706.7238 255.2022 -202859.8928 2861.0081 113.5538 0.0000 51937.1958 -108107.9479 298.4838 -160045.1437 -107742.4123 299.6529 17.8513 38.1947 766079.6419 -18.0338 -17.8071 PRESSURE: 224600 89.6122 -82.6625 -257.475 -21.9408 200.566 11.3461 -246.222 -63.3081 56.9626 GPRESSURE: 224600 135.583 -91.2041 -277.361 46.6543 221.876 17.2674 -305.19 -102.428 76.8294 PRESSAVG: 224600 -40.897 -67.8187 68.0879 14.0381 22.3653 28.099 75.7705 -62.0845 15.0981 GPRESSAVG: 224600 -39.108 -75.3567 55.6473 24.6113 20.1505 22.2848 75.0272 -70.0109 15.9224 TIMING: 224600 CPU: 710.989, 0.00310651/step Wall: 710.989, 0.00310651/step, 0.237648 hours remaining, 237.367188 MB of memory in use. ENERGY: 224600 3965.5015 20621.7007 14723.6339 259.5071 -202851.9910 2944.9387 109.9894 0.0000 52241.9600 -107984.7597 300.2353 -160226.7198 -107605.7529 299.5117 115.7136 144.7628 765476.4097 -1.1446 -1.0117 PRESSURE: 224640 62.5741 172.773 16.8793 207.117 225.862 289.763 -6.14934 285.755 -39.8247 GPRESSURE: 224640 148.758 85.1698 47.0797 170.015 215.944 283.77 -125.044 191.905 -28.4937 PRESSAVG: 224640 4.99385 -6.97319 55.733 41.6258 140.142 12.4432 52.065 -19.5295 -57.0693 GPRESSAVG: 224640 4.33494 -8.59782 62.9144 44.8564 142.054 6.25924 39.4522 -14.0751 -57.1029 TIMING: 224640 CPU: 711.112, 0.00308236/step Wall: 711.112, 0.00308236/step, 0.235766 hours remaining, 237.367188 MB of memory in use. ENERGY: 224640 3995.8618 20464.8384 14742.1733 271.0243 -202784.7063 3009.8532 116.1654 0.0000 52118.0282 -108066.7616 299.5230 -160184.7899 -107709.1952 300.1148 82.8706 112.0691 765564.4232 29.3554 29.7620 PRESSURE: 224680 10.8693 -199.83 29.7767 -181.862 -136.294 -40.05 -15.2909 13.1022 21.2695 GPRESSURE: 224680 37.6011 -126.261 -56.2862 -165.276 -81.2941 6.25112 71.0754 46.4564 21.0172 PRESSAVG: 224680 -92.436 20.0573 -22.6356 39.2923 25.744 127.4 -61.7086 143.424 30.7532 GPRESSAVG: 224680 -93.3475 22.7106 -23.9443 33.5413 24.7376 133.36 -62.7962 140.688 31.1415 TIMING: 224680 CPU: 711.236, 0.00310058/step Wall: 711.236, 0.00310058/step, 0.237125 hours remaining, 237.367188 MB of memory in use. ENERGY: 224680 3947.2594 20765.0473 14818.1121 236.1635 -203046.7540 3090.7917 123.3208 0.0000 52075.4887 -107990.5705 299.2785 -160066.0592 -107630.5490 299.5707 -34.7183 -7.5586 765566.2735 -11.9796 -12.4894 PRESSURE: 224720 -312.021 160.011 195.177 172.293 -137.216 -228.384 166.789 -83.8739 -202.611 GPRESSURE: 224720 -234.463 173.65 175.348 66.5726 -133.189 -260.784 201.468 -51.7335 -214.899 PRESSAVG: 224720 -24.1396 6.72537 22.9072 26.1126 31.7851 -156.12 -18.7196 -61.5037 47.4084 GPRESSAVG: 224720 -24.6019 -1.13417 25.9624 27.9398 27.6254 -156.614 -1.31495 -64.6076 51.5957 TIMING: 224720 CPU: 711.36, 0.0030944/step Wall: 711.36, 0.0030944/step, 0.236618 hours remaining, 237.367188 MB of memory in use. ENERGY: 224720 4043.0874 20600.6080 14788.2194 244.1845 -202958.1760 3034.7474 118.0798 0.0000 52129.9183 -107999.3313 299.5914 -160129.2497 -107634.9292 299.9808 -217.2826 -194.1835 765163.2626 18.3513 18.2064 PRESSURE: 224760 -236.776 37.701 -157.202 -2.28989 -405.979 -75.5821 -199.406 75.2704 -215.77 GPRESSURE: 224760 -248.797 113.368 -133.016 -38.0371 -228.397 -18.0795 -182.795 145.092 -297.043 PRESSAVG: 224760 11.8561 -18.5009 -3.51141 -28.1219 27.5476 -76.6146 -39.3885 79.9822 -26.8276 GPRESSAVG: 224760 15.6435 -6.40584 -3.72568 -30.1822 33.1073 -84.6292 -43.5082 78.2092 -35.9172 TIMING: 224760 CPU: 711.485, 0.00312634/step Wall: 711.485, 0.00312634/step, 0.239026 hours remaining, 237.367188 MB of memory in use. ENERGY: 224760 4062.8212 20680.0252 14751.3966 247.6400 -202982.5151 2824.1050 112.1194 0.0000 52436.5060 -107867.9019 301.3533 -160304.4078 -107491.2981 300.2660 -286.1749 -258.0790 765001.3830 4.1920 4.2779 PRESSURE: 224800 62.3524 120.732 34.9805 40.9155 -451.748 -167.469 74.4049 -57.0569 389.991 GPRESSURE: 224800 92.7177 85.811 81.1948 -30.3839 -421.214 -275.529 95.5867 -98.6408 403.742 PRESSAVG: 224800 26.3991 -7.52674 -27.8265 -68.7202 -50.4764 -199.904 -30.2887 -59.5848 8.54848 GPRESSAVG: 224800 20.3686 -17.3988 -34.29 -72.0572 -50.5205 -192.599 -39.5974 -53.0481 14.8677 TIMING: 224800 CPU: 711.608, 0.00307439/step Wall: 711.608, 0.00307439/step, 0.23502 hours remaining, 237.367188 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: 224800 3991.7725 20611.6834 14741.8367 254.1204 -202732.8369 2988.7266 117.3535 0.0000 52076.9380 -107950.4059 299.2869 -160027.3439 -107586.3085 300.3872 0.1983 25.0818 765270.3668 -5.1763 -5.0947 PRESSURE: 224840 -43.0581 253.588 -259.956 153.113 60.8919 -66.1113 -164.816 -52.4206 46.3459 GPRESSURE: 224840 -74.2053 145.903 -221.739 77.6225 135.515 -29.5956 -23.3654 -86.651 87.6583 PRESSAVG: 224840 35.4146 84.8932 -84.9004 -15.4043 -30.5267 -129.109 -24.3248 -71.0753 -12.2492 GPRESSAVG: 224840 39.4559 87.7103 -77.8545 -8.70899 -34.643 -124.704 -15.9311 -86.48 -11.555 TIMING: 224840 CPU: 711.732, 0.00311031/step Wall: 711.732, 0.00311031/step, 0.237732 hours remaining, 237.367188 MB of memory in use. ENERGY: 224840 3937.5594 20697.9622 14646.9542 235.3779 -203118.3580 3144.6340 123.2956 0.0000 52411.7628 -107920.8120 301.2111 -160332.5747 -107553.0025 300.2240 21.3932 49.6560 765185.5958 -2.4538 -2.2474 PRESSURE: 224880 117.792 62.7856 -277.412 5.66401 510.528 -79.9656 -170.406 -68.8148 -248.049 GPRESSURE: 224880 236.27 -10.3108 -226.502 58.6453 483.928 -80.8551 -168.838 -130.152 -262.732 PRESSAVG: 224880 -43.0394 0.767366 -125.654 -80.7248 198.827 -103.201 -17.3601 -75.9528 -48.1061 GPRESSAVG: 224880 -48.0906 10.6657 -122.348 -92.2167 200.662 -107.455 -20.6115 -54.9423 -45.7694 TIMING: 224880 CPU: 711.858, 0.00313111/step Wall: 711.858, 0.00313111/step, 0.239286 hours remaining, 237.367188 MB of memory in use. ENERGY: 224880 3976.3005 20615.1978 14702.6630 245.7520 -203092.7495 2895.2159 121.1431 0.0000 52486.9844 -108049.4927 301.6434 -160536.4772 -107694.7207 300.9950 126.7569 152.4889 764918.5231 35.8937 35.6008 PRESSURE: 224920 -256.424 -240.451 -211.801 -232.332 93.125 401.056 -92.679 379.894 -93.2297 GPRESSURE: 224920 -248.697 -271.467 -154.875 -145.349 151.48 401.434 -50.5517 374.226 -100.887 PRESSAVG: 224920 -103.264 2.25676 -70.7132 -20.0201 59.0266 -52.8081 51.6908 -60.2671 18.0182 GPRESSAVG: 224920 -99.5767 1.11907 -72.0602 -5.30887 61.644 -52.8062 52.2377 -65.3322 13.3033 TIMING: 224920 CPU: 711.984, 0.00315294/step Wall: 711.984, 0.00315294/step, 0.240919 hours remaining, 237.367188 MB of memory in use. ENERGY: 224920 3987.8515 20539.3801 14804.8947 249.0468 -202753.8621 2789.6953 115.7123 0.0000 52179.5977 -108087.6838 299.8769 -160267.2815 -107721.0727 300.0261 -85.5096 -66.0348 765892.5096 -8.7398 -8.2098 PRESSURE: 224960 -251.613 -80.0129 176.408 -8.41444 -276.412 -81.8157 215.607 -135.477 -107.43 GPRESSURE: 224960 -182.523 -35.4156 68.7535 29.3837 -303.994 -48.4891 142.918 -131.134 -59.9017 PRESSAVG: 224960 -125.325 -12.2971 -50.9982 27.4025 55.743 34.6776 38.9161 -13.7426 -31.8221 GPRESSAVG: 224960 -127.828 -21.8315 -53.618 29.3604 58.356 26.7997 30.0975 -2.11283 -31.8492 TIMING: 224960 CPU: 712.109, 0.00311979/step Wall: 712.109, 0.00311979/step, 0.238352 hours remaining, 237.367188 MB of memory in use. ENERGY: 224960 3996.2498 20610.0601 14702.3601 262.1677 -202915.5459 2940.9712 124.7651 0.0000 52208.7228 -108070.2491 300.0442 -160278.9718 -107700.2983 299.3547 -211.8184 -182.1396 765702.3398 -33.8015 -33.7739 PRESSURE: 225000 -183.186 10.174 154.125 108.31 182.88 -111.263 109.318 -98.019 236.203 GPRESSURE: 225000 -151.384 24.8582 200.114 76.2203 283.422 -146.991 147.76 -86.8464 177.903 PRESSAVG: 225000 24.8735 -48.6504 28.5552 41.1199 138.678 -91.4147 14.7549 -104.782 12.1591 GPRESSAVG: 225000 29.7341 -46.43 24.2087 31.6606 130.517 -83.6987 31.4935 -119.275 16.4417 TIMING: 225000 CPU: 712.234, 0.0031384/step Wall: 712.234, 0.0031384/step, 0.239739 hours remaining, 237.367188 MB of memory in use. ENERGY: 225000 3932.6833 20572.1833 14728.9641 251.0145 -202778.8016 2869.8568 129.9887 0.0000 52127.6418 -108166.4691 299.5783 -160294.1109 -107795.8914 299.6614 78.6324 103.3134 765824.0018 58.5701 58.8974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 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: 225040 -105.963 -127.981 -102.709 -71.8779 418.971 -304.418 -168.553 -292.63 190.182 GPRESSURE: 225040 -68.0837 -204.893 -258.776 -29.9463 435.511 -412.771 -70.1756 -85.6246 199.302 PRESSAVG: 225040 -146.685 -52.6633 71.8399 26.7495 71.4236 -137.968 14.7657 -117.36 -5.85464 GPRESSAVG: 225040 -154.243 -50.3103 74.5031 23.4048 77.2011 -142.951 11.9099 -115.885 -2.88593 TIMING: 225040 CPU: 712.466, 0.00579232/step Wall: 712.466, 0.00579232/step, 0.442404 hours remaining, 237.492188 MB of memory in use. ENERGY: 225040 4039.5447 20503.7151 14662.4389 246.7820 -203154.0183 3403.6322 115.1627 0.0000 51934.0143 -108248.7284 298.4655 -160182.7427 -107887.9322 299.1663 167.7298 188.9096 765316.1679 -27.0386 -26.6425 PRESSURE: 225080 -127.476 -105.831 313.14 -98.2518 166.09 37.3411 243.799 45.323 -359.364 GPRESSURE: 225080 -130.016 -17.8143 218.551 -88.2452 160.219 36.2943 140.183 25.795 -286.517 PRESSAVG: 225080 -110.096 -108.358 41.7388 -77.6177 151.874 -33.3559 -24.4078 -29.6882 -21.9085 GPRESSAVG: 225080 -105.21 -107.321 47.0593 -72.5241 148.134 -29.6861 -31.7632 -28.7331 -23.1825 TIMING: 225080 CPU: 712.59, 0.00309979/step Wall: 712.59, 0.00309979/step, 0.236721 hours remaining, 237.492188 MB of memory in use. ENERGY: 225080 4055.7765 20569.8247 14732.1908 249.9854 -202890.4446 3004.9570 120.3740 0.0000 51953.1816 -108204.1547 298.5756 -160157.3363 -107842.8431 299.6688 -106.9168 -85.4380 767302.4209 6.6231 6.5804 PRESSURE: 225120 -259.254 34.4023 -116.657 48.6853 249.063 -51.4731 -188.453 21.4825 -304.304 GPRESSURE: 225120 -231.594 7.83024 -90.3363 122.325 282.352 -20.2793 -123.85 -98.8632 -266.913 PRESSAVG: 225120 -126.702 -19.894 104.399 -12.8386 80.9062 -7.49861 39.1008 27.9193 -9.15497 GPRESSAVG: 225120 -126.137 -20.7321 96.3665 -10.3453 83.7339 -12.835 39.9434 26.1576 -11.8004 TIMING: 225120 CPU: 712.714, 0.00309527/step Wall: 712.714, 0.00309527/step, 0.236341 hours remaining, 237.492188 MB of memory in use. ENERGY: 225120 4020.3924 20541.6327 14746.2803 250.1814 -203243.0685 3210.9411 115.2707 0.0000 52148.3170 -108210.0528 299.6971 -160358.3698 -107849.1235 299.1123 -104.8316 -72.0518 766542.5552 -18.3168 -18.0679 PRESSURE: 225160 230.895 -104.187 145.119 -75.5984 184.721 17.5661 85.7059 28.1645 185.681 GPRESSURE: 225160 272.75 -34.3335 289.078 -82.3196 133.687 85.6634 15.9926 -53.2005 243.131 PRESSAVG: 225160 69.256 -19.3039 -49.5747 0.635872 -6.28707 54.1681 -131.196 106.644 -21.8266 GPRESSAVG: 225160 63.2491 -27.1773 -47.5989 -1.79748 -3.23396 64.2313 -140.217 108.403 -19.541 TIMING: 225160 CPU: 712.837, 0.00308778/step Wall: 712.837, 0.00308778/step, 0.235735 hours remaining, 237.492188 MB of memory in use. ENERGY: 225160 3909.6378 20663.3388 14714.9798 257.1559 -203133.9597 3184.9642 114.9145 0.0000 52053.7832 -108235.1855 299.1538 -160288.9687 -107869.7984 299.5952 200.4321 216.5226 766024.8679 13.7141 13.4914 PRESSURE: 225200 404.702 20.4038 114.871 91.022 -120.709 -251.139 57.0962 -285.516 210.254 GPRESSURE: 225200 374.36 22.7716 88.3989 109.834 -42.7758 -244.71 110.158 -175.081 263.845 PRESSAVG: 225200 -42.7224 -150.356 40.2288 -101.442 50.6375 34.1161 -8.74034 9.33553 102.4 GPRESSAVG: 225200 -35.6493 -150.855 43.2767 -97.7011 52.2666 22.4226 6.40307 8.4993 95.1209 TIMING: 225200 CPU: 712.961, 0.00310638/step Wall: 712.961, 0.00310638/step, 0.23712 hours remaining, 237.492188 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: 225200 3973.9563 20592.3045 14793.8442 261.8443 -203079.6640 3257.6598 116.4842 0.0000 52114.3885 -107969.1821 299.5021 -160083.5707 -107608.2583 299.8238 164.7486 198.4764 766270.1413 36.7716 37.2461 PRESSURE: 225240 -270.125 -84.8289 334.522 -10.8015 -403.395 75.0261 313.077 -0.933756 -68.9854 GPRESSURE: 225240 -126.088 -77.6379 301.219 -47.9469 -397.457 30.821 284.533 -59.523 -137.458 PRESSAVG: 225240 65.4656 -120.881 71.465 -42.3948 -100.024 -19.5866 17.4741 -72.1567 -13.0536 GPRESSAVG: 225240 63.5166 -117.513 68.2053 -44.5286 -99.5797 -11.4809 10.1644 -80.9279 -11.3779 TIMING: 225240 CPU: 713.086, 0.00310344/step Wall: 713.086, 0.00310344/step, 0.236862 hours remaining, 237.492188 MB of memory in use. ENERGY: 225240 3999.6446 20632.5652 14770.3598 250.3483 -202436.8515 2561.8688 115.0208 0.0000 52151.2092 -107955.8349 299.7137 -160107.0441 -107597.8520 299.9694 -247.5020 -220.3343 767740.0631 -15.8707 -15.8136 PRESSURE: 225280 -84.4661 -13.0983 -169.102 -14.6332 -88.2451 -36.587 -79.6088 -36.1192 -49.2897 GPRESSURE: 225280 -83.8206 -4.11145 -103.113 47.6542 25.475 42.8315 -21.3068 -51.7961 -96.8166 PRESSAVG: 225280 68.1546 -43.353 14.2702 1.28785 15.3521 17.6909 54.7107 -25.2418 -13.4956 GPRESSAVG: 225280 65.2821 -34.2907 14.3019 -1.98482 12.9405 17.8617 64.4667 -21.4007 -8.93575 TIMING: 225280 CPU: 713.211, 0.00313031/step Wall: 713.211, 0.00313031/step, 0.238878 hours remaining, 237.492188 MB of memory in use. ENERGY: 225280 3987.8072 20732.6723 14698.1844 246.7072 -202792.2827 2793.1431 125.3564 0.0000 52270.1630 -107938.2491 300.3973 -160208.4121 -107571.5964 300.2843 -74.0003 -51.7207 767917.0636 23.3370 23.0956 PRESSURE: 225320 -246.645 211.306 37.1224 139.588 -136.759 114.765 165.417 86.7519 22.4617 GPRESSURE: 225320 -233.258 175.63 -22.4712 30.6844 -171.355 102.47 171.675 -0.0789397 103.253 PRESSAVG: 225320 -117.56 57.0279 -150.84 16.163 45.1035 30.3636 -37.6185 14.9802 -4.6919 GPRESSAVG: 225320 -118.736 54.376 -153.014 22.2366 39.8434 35.6467 -44.7918 8.2261 1.91054 TIMING: 225320 CPU: 713.335, 0.00311516/step Wall: 713.335, 0.00311516/step, 0.237687 hours remaining, 237.492188 MB of memory in use. ENERGY: 225320 4000.6520 20569.5782 14718.9542 243.5481 -202601.6054 2937.6386 121.5078 0.0000 52068.0713 -107941.6551 299.2359 -160009.7264 -107569.7212 299.8342 -120.3142 -100.4535 767949.2139 -25.7161 -25.6607 PRESSURE: 225360 280.539 -57.6761 -144.318 -177.22 -138.392 55.3557 -49.3055 77.4642 390.407 GPRESSURE: 225360 266.039 0.605206 -42.5022 -151.407 10.0892 45.688 12.972 177.904 334.141 PRESSAVG: 225360 -84.6114 101.065 -114.951 -8.16662 23.4154 24.4034 -8.28035 24.9482 67.1743 GPRESSAVG: 225360 -82.4426 98.0085 -96.6805 -21.6178 32.8296 17.0016 -9.14443 29.3855 56.0794 TIMING: 225360 CPU: 713.459, 0.00309094/step Wall: 713.459, 0.00309094/step, 0.235804 hours remaining, 237.492188 MB of memory in use. ENERGY: 225360 4024.5009 20547.8778 14686.7415 256.4882 -203261.2495 3376.4533 124.4601 0.0000 52305.8025 -107938.9252 300.6022 -160244.7276 -107570.7601 299.6150 177.5181 203.4231 766371.4034 1.9928 2.1555 PRESSURE: 225400 -57.0796 248.517 12.9129 157.141 38.3747 -19.7297 82.0458 -43.8617 -61.8887 GPRESSURE: 225400 -58.5089 133.777 -9.2792 121.166 41.5997 -58.3122 44.4702 -112.643 23.0666 PRESSAVG: 225400 -14.7189 70.9185 -88.3608 -27.2195 -47.5529 4.03778 -1.57851 -3.24442 -2.3859 GPRESSAVG: 225400 -11.9701 63.6168 -106.994 -17.8436 -56.2668 11.5445 1.45228 7.16204 3.32319 TIMING: 225400 CPU: 713.583, 0.00311081/step Wall: 713.583, 0.00311081/step, 0.237285 hours remaining, 237.492188 MB of memory in use. ENERGY: 225400 3976.2023 20657.0501 14723.3894 252.6040 -202734.8179 2869.1672 117.3520 0.0000 52324.3897 -107814.6630 300.7090 -160139.0528 -107452.7424 299.9755 -26.8645 2.0525 767233.3193 -21.5526 -21.6379 PRESSURE: 225440 5.35486 176.21 -241.706 162.612 122.772 -155.414 -212.383 -177.631 40.7318 GPRESSURE: 225440 34.8988 192.217 -192.662 173.843 179.345 -219.401 -133.26 -197.406 36.146 PRESSAVG: 225440 6.6047 81.6149 -67.5214 27.1867 3.35807 69.3217 -21.8627 46.6712 -65.287 GPRESSAVG: 225440 0.87519 84.8074 -57.5669 23.5209 8.83736 57.6978 -27.9155 42.4837 -64.3452 TIMING: 225440 CPU: 713.707, 0.00309896/step Wall: 713.707, 0.00309896/step, 0.236347 hours remaining, 237.492188 MB of memory in use. ENERGY: 225440 3955.2581 20529.7350 14782.6431 241.8796 -202655.0151 2838.9512 121.4966 0.0000 52288.1951 -107896.8566 300.5010 -160185.0516 -107532.1934 300.7296 56.2864 83.4633 767291.4704 -18.4414 -18.2109 PRESSURE: 225480 374.865 -16.8375 -25.5714 27.7236 96.3749 105.897 -80.5683 103.479 -67.4328 GPRESSURE: 225480 421.297 -30.4035 -1.60474 71.8814 36.4521 99.967 -113.348 180.985 26.9605 PRESSAVG: 225480 54.2964 38.4596 -34.4361 50.7576 32.461 77.1402 -46.0989 61.4985 35.1268 GPRESSAVG: 225480 59.9112 42.8832 -43.6571 55.59 25.6135 83.204 -43.5614 52.0909 36.8357 TIMING: 225480 CPU: 713.831, 0.00308405/step Wall: 713.831, 0.00308405/step, 0.235176 hours remaining, 237.492188 MB of memory in use. ENERGY: 225480 3930.8553 20508.1571 14723.1944 253.8911 -202588.7749 2829.6231 122.0470 0.0000 52277.1072 -107943.8996 300.4373 -160221.0068 -107577.9452 300.1237 134.6023 161.5699 766578.7211 40.6281 40.7868 PRESSURE: 225520 175.737 -208.944 205.169 -134.715 180.627 -143.788 134.924 -121.223 138.88 GPRESSURE: 225520 155.786 -229.967 196.198 -132.138 295.903 -99.2941 117.52 -112.948 113.479 PRESSAVG: 225520 13.2049 -39.3671 156.473 30.6185 61.2205 12.6181 80.302 26.8462 -8.79178 GPRESSAVG: 225520 12.6785 -41.2318 157.288 33.6063 65.1257 17.4337 80.7182 30.5128 -12.8077 TIMING: 225520 CPU: 713.955, 0.00309706/step Wall: 713.955, 0.00309706/step, 0.236134 hours remaining, 237.492188 MB of memory in use. ENERGY: 225520 3949.7914 20484.3903 14774.7592 261.0275 -203150.6475 3349.0100 119.8293 0.0000 52206.9223 -108004.9175 300.0339 -160211.8397 -107633.7649 299.9496 165.0813 188.3893 765350.8761 21.8779 21.6655 PRESSURE: 225560 -150.134 -138.839 -108.959 -58.8784 162.735 -129.561 -127.929 -139.641 79.7772 GPRESSURE: 225560 -63.4669 37.4034 -82.8091 -106.178 152.645 -143.193 -94.0905 -78.0545 77.1872 PRESSAVG: 225560 27.6503 -108.503 -17.8807 -32.5726 30.1009 -53.9276 -63.1858 -47.6986 -2.02131 GPRESSAVG: 225560 22.1371 -104.032 -17.2838 -42.4028 30.0755 -60.019 -55.4071 -35.4607 3.2685 TIMING: 225560 CPU: 714.079, 0.00311839/step Wall: 714.079, 0.00311839/step, 0.237725 hours remaining, 237.492188 MB of memory in use. ENERGY: 225560 3968.2538 20559.8489 14663.8754 240.9338 -203085.2974 3206.7205 117.4457 0.0000 52299.7143 -108028.5049 300.5672 -160328.2192 -107661.8609 299.9727 30.7930 55.4551 766401.2785 18.5766 18.4937 PRESSURE: 225600 -19.8706 35.1788 63.1141 36.3873 -45.0513 10.7622 85.1601 27.542 179.373 GPRESSURE: 225600 1.905 -97.2844 39.4356 46.2687 30.5059 40.0143 249.968 -43.0934 168.552 PRESSAVG: 225600 -19.7392 -44.136 31.1928 0.6296 -70.9006 71.256 23.756 72.7349 10.8338 GPRESSAVG: 225600 -18.9154 -45.0373 31.776 8.55662 -68.4584 77.0594 20.2128 64.9341 9.08317 TIMING: 225600 CPU: 714.203, 0.00308827/step Wall: 714.203, 0.00308827/step, 0.235395 hours remaining, 237.492188 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: 225600 3924.9051 20463.7023 14751.3292 251.6171 -203362.4865 3309.3008 119.8302 0.0000 52422.6194 -108119.1823 301.2735 -160541.8017 -107745.8843 299.9945 38.1505 66.9875 766347.9280 -26.6020 -26.0969 PRESSURE: 225640 69.3044 34.4689 71.5942 -61.3057 -9.94229 -34.5179 93.585 -24.9766 -88.6794 GPRESSURE: 225640 94.7165 -1.11705 78.0589 65.2687 4.15923 59.6006 264.022 -135.615 -44.4376 PRESSAVG: 225640 8.22256 9.1528 -61.9428 -43.1809 30.2212 91.1645 -26.8905 92.6278 8.05263 GPRESSAVG: 225640 9.99657 6.35223 -54.687 -44.8312 30.2028 91.7355 -23.1772 77.5838 6.2118 TIMING: 225640 CPU: 714.326, 0.00308634/step Wall: 714.326, 0.00308633/step, 0.235213 hours remaining, 237.492188 MB of memory in use. ENERGY: 225640 3934.4076 20374.3964 14796.5496 241.8737 -203114.1132 3209.5570 120.5046 0.0000 52312.4327 -108124.3915 300.6403 -160436.8243 -107753.6287 300.5517 -9.7724 18.1461 766409.1485 15.4988 15.4704 PRESSURE: 225680 181.906 364.602 -93.3871 233.852 115.029 -53.6513 -135.014 9.052 160.746 GPRESSURE: 225680 142.212 306.63 -27.8369 202.383 282.659 2.18174 -153.816 23.8803 104.763 PRESSAVG: 225680 -73.4709 84.2161 9.14137 -36.8525 -11.5741 -37.0434 -1.59952 13.9297 3.55729 GPRESSAVG: 225680 -70.593 77.5326 0.796969 -17.7863 -14.1338 -34.0378 -9.24332 29.2283 1.774 TIMING: 225680 CPU: 714.45, 0.00310293/step Wall: 714.45, 0.00310294/step, 0.236444 hours remaining, 237.492188 MB of memory in use. ENERGY: 225680 3900.7739 20545.6031 14788.1711 262.2412 -203304.7194 3389.4271 108.3389 0.0000 52314.5949 -107995.5691 300.6527 -160310.1641 -107635.1099 299.9146 152.5604 176.5447 765336.1380 -27.1626 -27.6509 PRESSURE: 225720 -148.02 225.217 23.3298 82.887 -275.057 -110.509 -101.397 -46.8235 16.6502 GPRESSURE: 225720 -83.2481 224.885 8.4996 -6.34098 -306.872 -78.191 -153.147 -82.2488 66.6041 PRESSAVG: 225720 77.4054 197.388 57.5132 67.1931 63.7498 -65.9376 -26.3582 -4.79811 -2.46375 GPRESSAVG: 225720 73.0892 198.221 60.4417 55.1442 65.6389 -76.1969 -25.9732 -13.6141 -0.142554 TIMING: 225720 CPU: 714.575, 0.00310718/step Wall: 714.575, 0.00310718/step, 0.236732 hours remaining, 237.492188 MB of memory in use. ENERGY: 225720 3979.6290 20509.4369 14785.7703 241.7257 -203009.2908 3041.3292 117.1834 0.0000 52265.2084 -108069.0079 300.3689 -160334.2163 -107698.2989 300.5956 -135.4755 -107.8386 766136.3361 46.2305 46.1952 PRESSURE: 225760 -84.5011 250.543 506.481 155.263 -11.3686 213.477 376.379 249.631 -130.72 GPRESSURE: 225760 -118.294 172.822 487.617 176.13 63.7641 163.141 365.248 152.34 -103.407 PRESSAVG: 225760 75.4404 169.927 216.516 40.8085 -8.45104 -54.357 76.4113 -5.45023 -44.0056 GPRESSAVG: 225760 71.8863 184.541 220.903 42.0301 -4.53997 -53.0412 72.7616 7.58387 -44.8102 TIMING: 225760 CPU: 714.699, 0.00310704/step Wall: 714.699, 0.00310704/step, 0.236688 hours remaining, 237.492188 MB of memory in use. ENERGY: 225760 3948.3738 20614.2284 14762.0177 247.6756 -202776.2744 2965.3386 116.6348 0.0000 52104.2743 -108017.7312 299.4440 -160122.0055 -107660.0469 299.7980 -75.5299 -52.6456 766974.9332 7.6613 7.5120 PRESSURE: 225800 -94.0992 -63.3963 53.7618 -115.538 -0.157781 -83.5899 17.1687 -50.251 -351.736 GPRESSURE: 225800 -94.5021 -26.5634 17.1809 -34.4933 30.3762 -127.215 179.371 21.4442 -299.814 PRESSAVG: 225800 -48.1713 76.0558 132.505 -3.49141 66.4597 -6.95563 61.0534 28.0644 16.7723 GPRESSAVG: 225800 -39.5708 58.0496 132.32 -0.763983 60.0388 -4.09843 56.1615 23.5716 13.4139 TIMING: 225800 CPU: 714.824, 0.00312163/step Wall: 714.824, 0.00312163/step, 0.237764 hours remaining, 237.492188 MB of memory in use. ENERGY: 225800 4015.6456 20486.9743 14731.9162 239.5758 -202987.9991 3216.5091 116.6832 0.0000 52100.7197 -108079.9752 299.4236 -160180.6949 -107721.7522 300.0273 -148.6644 -121.3133 765860.6058 11.6869 11.2939 PRESSURE: 225840 244.081 167.67 118.781 173.093 -83.536 166.004 142.55 146.707 352.442 GPRESSURE: 225840 274.183 87.0497 200.159 76.4013 22.5121 106.591 100.626 151.457 293.03 PRESSAVG: 225840 -49.0089 4.15294 74.6993 -14.3518 56.8734 116.22 57.737 132.201 -33.9889 GPRESSAVG: 225840 -53.9581 2.92149 73.9633 -15.7055 60.5208 112.179 68.5993 127.899 -33.5141 TIMING: 225840 CPU: 714.949, 0.00313227/step Wall: 714.949, 0.00313227/step, 0.23854 hours remaining, 237.492188 MB of memory in use. ENERGY: 225840 3910.4625 20364.4728 14731.3100 244.5484 -202865.5253 3098.7122 113.5498 0.0000 52266.4879 -108135.9816 300.3762 -160402.4695 -107761.7861 299.8229 170.9958 196.5750 765845.0314 -8.7081 -8.9838 PRESSURE: 225880 -75.0866 -60.1437 -247.725 2.16653 155.299 -76.24 -196.388 -99.3355 -112.081 GPRESSURE: 225880 -108.091 -27.1746 -228.35 121.253 226.38 -121.843 -178.288 -114.33 -80.0969 PRESSAVG: 225880 67.9796 37.0484 -11.6573 69.736 -2.91196 15.3889 40.9972 -23.4348 6.19229 GPRESSAVG: 225880 75.1134 43.7906 -9.64519 63.4454 -9.12709 12.5859 29.1032 -17.9243 6.59611 TIMING: 225880 CPU: 715.074, 0.00312653/step Wall: 715.074, 0.00312653/step, 0.238068 hours remaining, 237.492188 MB of memory in use. ENERGY: 225880 3989.1696 20461.0455 14775.0055 244.6318 -203354.4400 3325.5061 118.0439 0.0000 52214.2138 -108226.8237 300.0758 -160441.0376 -107873.0796 299.4746 -10.6227 12.7308 765176.5914 23.7533 24.1941 PRESSURE: 225920 -209.239 92.694 202.635 145.616 25.4959 -11.6619 233.422 -53.8359 -26.2361 GPRESSURE: 225920 -63.3116 90.757 166.779 155.362 -101.112 18.4061 136.304 -118.57 26.4174 PRESSAVG: 225920 -24.1634 49.7842 -8.4296 114.327 65.1974 50.2768 22.5552 16.069 -6.02779 GPRESSAVG: 225920 -24.8706 55.5706 -15.3437 124.201 66.7904 56.1401 28.2195 14.0568 -5.95333 TIMING: 225920 CPU: 715.2, 0.00315049/step Wall: 715.2, 0.00315049/step, 0.239857 hours remaining, 237.492188 MB of memory in use. ENERGY: 225920 3986.9768 20645.9486 14690.2429 236.1287 -202984.2236 3112.1876 115.0518 0.0000 52044.4596 -108153.2276 299.1002 -160197.6872 -107789.7120 299.5872 -69.9931 -46.0022 765808.0095 11.6688 11.9888 PRESSURE: 225960 166.264 -86.6056 -147.217 -81.8213 -187.951 171.768 -121.665 124.207 -439.079 GPRESSURE: 225960 66.3288 -133.498 -175.186 -19.0236 -70.6777 191.456 -67.1313 190.165 -375.182 PRESSAVG: 225960 -111.527 -123.773 -17.9263 -93.8936 -12.0727 40.5334 10.2654 7.3134 -74.3215 GPRESSAVG: 225960 -113.955 -137.68 -17.0223 -96.584 -7.83275 35.7052 10.6818 23.2968 -76.504 TIMING: 225960 CPU: 715.324, 0.00309829/step Wall: 715.324, 0.00309829/step, 0.235849 hours remaining, 237.492188 MB of memory in use. ENERGY: 225960 4010.6172 20514.3111 14811.4697 259.4006 -202561.5189 2732.9146 128.7503 0.0000 51908.3266 -108195.7287 298.3179 -160104.0553 -107835.1957 299.1524 -153.5886 -126.5103 766996.6494 -65.9737 -66.0974 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 -165.088 34.7905 -57.4457 -1.46337 -70.1263 45.6056 -32.8673 25.5955 275.841 GPRESSURE: 226000 -60.9639 61.5107 22.3574 64.8073 -56.4535 -19.6948 -50.7916 134.754 243.411 PRESSAVG: 226000 15.7905 53.3251 -109.71 32.1272 69.6043 101.791 -80.3485 58.0099 -18.8074 GPRESSAVG: 226000 12.646 76.7001 -106.127 32.2229 66.929 103.406 -76.9893 47.0353 -12.4402 TIMING: 226000 CPU: 715.501, 0.00441002/step Wall: 715.501, 0.00441002/step, 0.335651 hours remaining, 237.492188 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: 226000 3971.0927 20329.0544 14713.4286 257.6281 -202795.0516 2932.2338 134.0563 0.0000 52211.1148 -108246.4429 300.0580 -160457.5577 -107881.5889 299.0562 13.5423 41.9980 766005.8001 22.1958 22.3783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 226000 PRESSURE: 226040 -110.5 255.09 -103.379 201.032 -255.293 -150.598 -83.5447 -174.738 183.831 GPRESSURE: 226040 -161.612 250.261 -12.1204 244.416 -191.277 -142.672 -115.249 -91.2061 254.659 PRESSAVG: 226040 -17.6058 84.263 -76.0456 43.4226 31.8521 -41.2789 -60.5021 -54.5716 12.0557 GPRESSAVG: 226040 -20.1368 69.7166 -70.2281 35.1529 36.3473 -36.6345 -69.6199 -58.5457 8.87393 TIMING: 226040 CPU: 715.632, 0.00328763/step Wall: 715.632, 0.00328763/step, 0.250188 hours remaining, 237.492188 MB of memory in use. ENERGY: 226040 4014.5614 20523.4645 14666.5117 271.2395 -202840.9372 2933.4659 124.4223 0.0000 52005.3952 -108301.8766 298.8757 -160307.2718 -107931.1235 298.9696 -60.6541 -32.7434 765900.7090 8.7673 8.3615 PRESSURE: 226080 32.1873 -18.6142 0.897635 -63.4722 446.388 -184.891 -11.6494 -148.306 -132.282 GPRESSURE: 226080 62.6593 33.6133 48.0183 24.1659 464.045 -197.153 -22.0269 -67.6654 -112.239 PRESSAVG: 226080 -129.814 135.231 2.04296 80.8885 42.1566 -46.552 28.9907 -46.9145 26.0363 GPRESSAVG: 226080 -130.374 142.874 -2.48402 86.0918 39.7046 -48.2841 42.975 -60.323 28.9308 TIMING: 226080 CPU: 715.756, 0.00310339/step Wall: 715.756, 0.0031034/step, 0.236134 hours remaining, 237.492188 MB of memory in use. ENERGY: 226080 4017.1639 20442.2642 14740.8720 237.7148 -203047.4457 3223.9814 118.9901 0.0000 51897.7020 -108368.7573 298.2568 -160266.4593 -108010.6605 298.6248 115.4310 138.1552 766045.2371 -20.5405 -20.5797 PRESSURE: 226120 -96.0905 350.608 142.039 316.479 73.9397 283.678 100.187 343.896 206 GPRESSURE: 226120 26.2703 361.1 123.836 167.118 107.671 159.432 153.541 272.468 141.502 PRESSAVG: 226120 -88.218 119.23 69.5828 80.441 53.8046 8.67268 31.7127 60.7877 -21.4814 GPRESSAVG: 226120 -88.7794 111.749 67.8354 73.1691 59.8134 8.10692 24.5462 76.7051 -26.445 TIMING: 226120 CPU: 715.881, 0.00311483/step Wall: 715.881, 0.00311483/step, 0.236969 hours remaining, 237.492188 MB of memory in use. ENERGY: 226120 3886.8515 20532.3515 14703.0650 266.1515 -202568.5553 3019.1405 114.6761 0.0000 51695.1264 -108351.1928 297.0926 -160046.3191 -107987.9437 298.3171 61.2830 91.8147 768348.6680 -18.6316 -18.4703 PRESSURE: 226160 215.284 130.7 66.1876 132.005 55.0672 -122.844 45.9615 -20.8848 -121.998 GPRESSURE: 226160 190.511 137.847 210.151 147.56 146.071 -30.8564 -43.746 76.3356 -98.9214 PRESSAVG: 226160 -86.1055 8.62797 101.119 -8.83062 34.4474 -59.3537 66.884 19.7767 -13.8149 GPRESSAVG: 226160 -78.8759 18.948 100.397 -6.58404 26.1498 -43.5922 67.2944 4.30876 -14.3059 TIMING: 226160 CPU: 716.005, 0.00310546/step Wall: 716.005, 0.00310545/step, 0.236222 hours remaining, 237.476562 MB of memory in use. ENERGY: 226160 3938.9418 20536.3887 14672.3787 264.1057 -202785.4227 2990.4436 125.0883 0.0000 51851.4890 -108406.5870 297.9912 -160258.0760 -108038.3690 297.9735 49.4511 79.2201 768667.9705 -21.8244 -22.3440 PRESSURE: 226200 166.582 176.295 -112.159 186.697 84.2946 -237.55 -95.2574 -128.827 -273.163 GPRESSURE: 226200 153.642 76.8089 -130.278 238.106 76.3192 -240.342 -71.6472 -78.4066 -166.376 PRESSAVG: 226200 25.3626 28.2393 -39.5489 31.9714 -2.22022 -162.975 -33.5436 -53.3069 48.4786 GPRESSAVG: 226200 23.8762 23.4252 -33.1028 38.311 0.841244 -173.42 -32.9057 -43.3382 48.3954 TIMING: 226200 CPU: 716.129, 0.00310399/step Wall: 716.129, 0.00310399/step, 0.236076 hours remaining, 237.476562 MB of memory in use. ENERGY: 226200 3968.3287 20448.4192 14698.5282 268.3103 -202929.1469 3096.0942 121.6276 0.0000 52045.5805 -108282.2582 299.1067 -160327.8387 -107918.0356 299.2126 -7.4290 21.1950 767715.3396 23.8737 24.3710 PRESSURE: 226240 -95.9899 164.404 -16.1804 164.043 -182.222 -173.872 -27.5686 -123.867 -102.569 GPRESSURE: 226240 -61.4463 217.173 87.4403 149.439 -147.174 -204.163 -17.229 -63.2285 -107.251 PRESSAVG: 226240 -56.5279 90.4458 55.9375 91.7845 3.56765 -89.5014 59.0681 -16.1489 -8.27623 GPRESSAVG: 226240 -58.0193 88.8618 42.3599 92.4623 3.68458 -91.169 60.1032 -18.5429 -8.59338 TIMING: 226240 CPU: 716.254, 0.00311411/step Wall: 716.254, 0.00311411/step, 0.236811 hours remaining, 237.476562 MB of memory in use. ENERGY: 226240 3972.9812 20406.4499 14712.1097 249.1912 -203150.2777 3198.6089 113.1100 0.0000 52139.4421 -108358.3847 299.6461 -160497.8267 -107992.5941 299.0257 -126.9270 -105.2902 767923.4518 -20.4121 -20.9760 PRESSURE: 226280 -494.08 68.4321 2.26511 86.3137 -53.7817 -96.2367 -3.27684 -87.4703 467.4 GPRESSURE: 226280 -387.698 89.918 21.6166 87.4259 -58.4754 -50.2528 -53.3013 -165.796 448.92 PRESSAVG: 226280 10.0816 20.4964 0.565213 33.1336 57.5757 -88.2907 -12.2041 -54.4278 0.401395 GPRESSAVG: 226280 11.5736 20.6314 4.51939 32.5753 56.1185 -78.6629 -7.95976 -53.6508 2.21509 TIMING: 226280 CPU: 716.377, 0.00308298/step Wall: 716.377, 0.00308298/step, 0.234409 hours remaining, 237.476562 MB of memory in use. ENERGY: 226280 4026.8352 20546.3356 14779.5502 246.0991 -203167.4478 3208.0900 118.9652 0.0000 51904.0282 -108337.5442 298.2932 -160241.5724 -107981.8920 298.7739 -26.8205 0.9154 768822.2717 22.6862 23.3024 PRESSURE: 226320 -96.3986 32.8249 -228.469 53.5332 13.6126 -76.292 -193.045 -99.792 -345.5 GPRESSURE: 226320 -92.8251 8.05767 -189.581 108.462 75.7894 -96.8379 -205.678 -65.134 -344.705 PRESSAVG: 226320 67.742 25.2805 -177.923 43.6209 23.293 -74.2176 -161.468 -82.4649 63.8409 GPRESSAVG: 226320 62.1791 22.8529 -173.791 42.6902 30.2418 -79.3588 -162.996 -85.4187 61.8538 TIMING: 226320 CPU: 716.502, 0.00311364/step Wall: 716.502, 0.00311364/step, 0.236706 hours remaining, 237.492188 MB of memory in use. ENERGY: 226320 3921.1752 20417.1163 14730.0998 241.1918 -202895.3717 3249.9274 122.0378 0.0000 51869.6967 -108344.1267 298.0959 -160213.8234 -107977.7595 298.3943 -142.7621 -120.5804 768996.7279 51.6253 51.4249 PRESSURE: 226360 145.583 -136.643 -15.6026 -130.632 -329.98 167.134 48.6886 166.151 -85.8393 GPRESSURE: 226360 200.158 -131.024 -104.836 -123.694 -372.656 23.2018 -96.1957 299.741 -7.87413 PRESSAVG: 226360 19.2977 -24.0361 -40.7471 -6.86843 -17.8252 26.1857 0.0109147 17.0698 -48.9758 GPRESSAVG: 226360 25.8002 -17.39 -31.2042 -5.88406 -28.0535 21.3592 -14.9195 19.5282 -45.1429 TIMING: 226360 CPU: 716.626, 0.00310337/step Wall: 716.626, 0.00310337/step, 0.235891 hours remaining, 237.492188 MB of memory in use. ENERGY: 226360 3948.0146 20414.8541 14708.4451 239.0567 -202993.9063 3169.5456 122.5888 0.0000 52008.3517 -108383.0498 298.8927 -160391.4015 -108027.0168 298.8214 -90.0787 -60.1239 769266.9083 -15.8344 -15.7987 PRESSURE: 226400 271.77 175.913 99.9045 179.385 120.068 201.695 109.998 225.103 -33.6495 GPRESSURE: 226400 236.519 273.606 88.6792 94.5712 202.795 200.11 195.481 104.899 -14.5941 PRESSAVG: 226400 33.2422 40.1335 64.5826 48.2068 -14.8984 114.593 106.877 130.378 -40.1729 GPRESSAVG: 226400 30.7391 40.9408 51.0908 45.2409 -13.2985 112.833 106.558 131.672 -38.394 TIMING: 226400 CPU: 716.75, 0.00309372/step Wall: 716.75, 0.00309372/step, 0.235122 hours remaining, 237.492188 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: 226400 3969.4816 20492.7968 14738.4224 235.1688 -203382.2573 3376.7377 111.0485 0.0000 52092.5677 -108366.0338 299.3767 -160458.6016 -107998.9388 299.2352 119.3962 141.5735 768855.0040 -7.2764 -6.9845 PRESSURE: 226440 -9.80541 -48.7332 92.4185 -99.0875 174.23 -220.722 116.826 -175.364 15.2777 GPRESSURE: 226440 67.1678 -37.1412 150.081 -74.8293 42.1063 -104.928 220.089 -198.458 142.814 PRESSAVG: 226440 -85.621 68.2822 57.1452 45.6991 37.036 -101.423 73.7812 -67.3725 10.1943 GPRESSAVG: 226440 -85.7806 62.284 66.4524 37.7956 40.0512 -96.8557 78.3116 -72.7001 8.72297 TIMING: 226440 CPU: 716.875, 0.00313863/step Wall: 716.875, 0.00313863/step, 0.238501 hours remaining, 237.492188 MB of memory in use. ENERGY: 226440 4008.5721 20308.4832 14765.0250 260.3830 -203189.3125 3451.3462 109.4846 0.0000 52076.2862 -108209.7323 299.2831 -160286.0185 -107846.7596 298.8148 59.9009 84.0292 768912.4013 -12.7969 -12.3355 PRESSURE: 226480 -74.6885 -41.8551 -277.533 -67.5945 -55.5942 -100.091 -216.455 -59.9933 -116.382 GPRESSURE: 226480 -150.654 -10.6608 -364.056 49.261 50.0991 -131.569 -185.765 -154.904 -56.0434 PRESSAVG: 226480 90.8603 55.808 -79.0384 14.8094 -19.5183 -66.2488 -40.1481 -24.6284 -13.7205 GPRESSAVG: 226480 90.4704 52.1341 -89.3518 25.5401 -18.9001 -65.16 -34.039 -24.6369 -13.5364 TIMING: 226480 CPU: 717, 0.00312445/step Wall: 717, 0.00312445/step, 0.237389 hours remaining, 237.492188 MB of memory in use. ENERGY: 226480 3956.7249 20327.6770 14753.0928 261.9725 -203025.3351 3328.5210 124.5214 0.0000 52087.6704 -108185.1553 299.3486 -160272.8257 -107831.3230 299.1472 -82.2216 -52.1993 768057.3800 19.2072 19.3446 PRESSURE: 226520 -280.572 15.391 51.8343 21.6869 24.7665 -136.536 110.669 -57.6444 -361.242 GPRESSURE: 226520 -270.389 6.17109 58.2221 6.90327 66.5856 -149.69 141.641 -23.2764 -310.67 PRESSAVG: 226520 -125.902 57.3172 -77.5799 45.6199 8.01812 -64.1271 -11.8182 -18.0364 -51.1055 GPRESSAVG: 226520 -128.318 60.1958 -79.2605 43.6276 11.5563 -73.3088 -1.59368 -9.69556 -52.9861 TIMING: 226520 CPU: 717.125, 0.00313379/step Wall: 717.125, 0.00313379/step, 0.238064 hours remaining, 237.492188 MB of memory in use. ENERGY: 226520 3969.5441 20522.1026 14718.3130 221.2774 -202869.8105 3141.7371 118.6060 0.0000 52014.7726 -108163.4578 298.9296 -160178.2304 -107813.9819 299.6165 -205.6825 -171.4911 768161.5366 -56.3297 -56.5825 PRESSURE: 226560 -51.2793 -51.5118 -147.24 -21.8203 -521.629 99.9379 -96.6351 128.456 -48.8866 GPRESSURE: 226560 -54.6958 -11.6593 -137.863 -86.2961 -413.324 156.107 101.122 99.8389 -78.5768 PRESSAVG: 226560 95.8146 4.42791 -19.8362 28.509 -34.144 -42.8763 38.1518 14.7741 5.91533 GPRESSAVG: 226560 101.806 8.75871 -22.5328 29.071 -39.172 -31.4184 25.8444 8.71835 5.25267 TIMING: 226560 CPU: 717.25, 0.00311026/step Wall: 717.25, 0.00311026/step, 0.236242 hours remaining, 237.492188 MB of memory in use. ENERGY: 226560 4056.8499 20590.7874 14751.2961 244.7026 -202933.2421 3193.7109 113.2399 0.0000 51868.0502 -108114.6050 298.0864 -159982.6552 -107759.4314 299.4051 -207.2651 -182.1989 767153.5616 22.5287 22.6290 PRESSURE: 226600 -291.012 -184.116 283.894 -120.667 136.554 -148.945 279.008 -140.27 164.872 GPRESSURE: 226600 -217.064 -158.779 174.662 -157.352 142.382 -96.5305 198.736 -184.714 176.211 PRESSAVG: 226600 -45.4849 -46.2422 -48.5182 -2.22139 -10.2944 -11.2107 -15.8165 12.9671 32.1112 GPRESSAVG: 226600 -47.9711 -50.9497 -41.0005 0.908066 -12.5305 -15.0217 -12.141 9.99019 37.5512 TIMING: 226600 CPU: 717.375, 0.00312883/step Wall: 717.375, 0.00312884/step, 0.237618 hours remaining, 237.492188 MB of memory in use. ENERGY: 226600 3929.9297 20654.7140 14741.7324 254.4202 -202702.5058 2901.7894 110.9386 0.0000 51960.8917 -108148.0896 298.6200 -160108.9814 -107793.0216 299.2132 3.4711 33.8432 767251.5260 -7.8894 -7.6502 PRESSURE: 226640 38.4663 -90.4832 -56.8274 -31.0014 -128.023 146.305 -125.046 151.838 -324.994 GPRESSURE: 226640 -45.0418 -46.3032 -142.6 -68.3919 -122.179 92.9873 -90.6371 35.8079 -163.093 PRESSAVG: 226640 -106.58 60.421 89.0357 121.544 124.776 120.222 47.936 129.714 -76.2762 GPRESSAVG: 226640 -108.821 58.0009 81.3721 110.939 128.936 119.561 44.5397 136.628 -79.3778 TIMING: 226640 CPU: 717.5, 0.00311398/step Wall: 717.5, 0.00311398/step, 0.236455 hours remaining, 237.492188 MB of memory in use. ENERGY: 226640 3955.4451 20642.6895 14797.1272 255.5642 -203019.3294 3075.4587 116.4834 0.0000 51996.3796 -108180.1818 298.8239 -160176.5614 -107828.7194 299.3667 -138.1836 -110.1047 767040.8047 -19.3603 -19.7540 PRESSURE: 226680 -184.312 -63.8618 235.475 -36.4037 7.94139 -80.5637 144.916 -105.375 73.842 GPRESSURE: 226680 -158.989 -84.941 322.806 -109.629 92.9443 -5.18263 238.213 -147.355 30.8392 PRESSAVG: 226680 -30.9785 -25.3511 15.4203 16.5007 71.2224 -3.79576 -67.7897 -15.1817 84.362 GPRESSAVG: 226680 -29.3474 -9.92174 19.7581 18.6161 68.5785 -4.96557 -67.0629 -13.9109 85.1051 TIMING: 226680 CPU: 717.625, 0.00314406/step Wall: 717.625, 0.00314406/step, 0.238704 hours remaining, 237.492188 MB of memory in use. ENERGY: 226680 4101.8481 20384.8928 14759.3618 246.6549 -203091.3022 3236.6388 120.3550 0.0000 52091.5942 -108149.9565 299.3711 -160241.5507 -107789.7965 299.1502 -34.1762 -11.7350 766268.2723 41.5353 41.4454 PRESSURE: 226720 -257.236 14.4717 12.9177 -5.20853 -227.829 -330.265 2.5818 -351.786 -242.164 GPRESSURE: 226720 -195.852 5.31083 138.613 3.79025 -194.564 -249.99 -131.424 -397.438 -259.881 PRESSAVG: 226720 55.6112 -1.44361 85.1649 3.69472 6.14343 -60.9727 45.796 -83.7044 61.0299 GPRESSAVG: 226720 61.553 -18.14 86.8856 8.05871 2.18544 -57.452 52.9381 -88.0803 57.9861 TIMING: 226720 CPU: 717.75, 0.00310636/step Wall: 717.75, 0.00310636/step, 0.235808 hours remaining, 237.492188 MB of memory in use. ENERGY: 226720 4057.6509 20396.0855 14781.4496 234.3674 -202893.9528 3046.0596 116.2063 0.0000 52112.6575 -108149.4759 299.4922 -160262.1334 -107775.8377 299.4495 -242.4095 -216.7656 767104.7580 40.9282 40.5749 PRESSURE: 226760 288.516 -69.2955 169.325 -51.7034 0.563419 56.3974 151.188 81.643 235.291 GPRESSURE: 226760 291.057 -171.963 266.768 17.4155 65.0637 133.625 -21.547 4.01278 233.584 PRESSAVG: 226760 20.98 35.8971 34.8334 23.8738 -90.3513 1.81931 28.9244 6.1656 -76.9138 GPRESSAVG: 226760 13.6302 47.7228 33.5698 21.6408 -82.8076 -4.51292 31.6788 9.62493 -75.5417 TIMING: 226760 CPU: 717.874, 0.00310082/step Wall: 717.874, 0.00310081/step, 0.235352 hours remaining, 237.492188 MB of memory in use. ENERGY: 226760 4023.9806 20427.4086 14779.9629 244.1772 -203077.0453 3221.7103 114.8120 0.0000 52120.0875 -108144.9063 299.5349 -160264.9938 -107784.1562 299.4054 174.7903 196.5680 766775.4049 -48.7617 -48.2397 PRESSURE: 226800 -53.1225 -59.5847 124.789 -4.9462 183.25 28.3552 142.402 67.3661 -109.155 GPRESSURE: 226800 81.3189 16.4906 72.7247 -71.2258 59.4057 43.5948 172.672 25.5803 -58.3958 PRESSAVG: 226800 -19.3383 -89.4073 164.225 -54.7656 4.48451 66.8263 150.883 104.813 63.9461 GPRESSAVG: 226800 -22.0531 -90.2602 155.166 -53.0577 3.76427 71.3315 142.253 101.952 67.769 TIMING: 226800 CPU: 717.998, 0.00310922/step Wall: 717.998, 0.00310922/step, 0.235955 hours remaining, 237.492188 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: 226800 3906.8815 20581.0512 14750.1793 229.1939 -202802.7970 3106.8056 115.6260 0.0000 51907.7781 -108205.2814 298.3147 -160113.0595 -107845.9040 298.8491 6.9906 27.4429 766705.1191 16.3641 16.4934 PRESSURE: 226840 -352.424 -231.776 173.749 -168.342 -286.656 57.1006 184.41 76.8471 -421.696 GPRESSURE: 226840 -324.419 -309.807 118.669 0.18298 -257.232 15.0348 146.767 80.1981 -388.553 PRESSAVG: 226840 50.1968 -118.17 51.6541 -54.207 -84.6797 11.6438 70.7041 29.0537 17.0641 GPRESSAVG: 226840 49.6292 -120.391 58.3174 -46.4243 -92.0427 9.88708 71.8617 32.7927 26.4149 TIMING: 226840 CPU: 718.122, 0.00310793/step Wall: 718.122, 0.00310793/step, 0.235822 hours remaining, 237.492188 MB of memory in use. ENERGY: 226840 4080.8041 20416.9678 14769.9936 247.0222 -202600.7153 2890.7536 120.4339 0.0000 51923.8823 -108150.8578 298.4073 -160074.7400 -107785.6425 298.8588 -353.5922 -323.4012 767396.6196 -5.8063 -5.3329 PRESSURE: 226880 120.403 -25.3889 -16.5083 -16.0092 -116.401 101.972 10.579 129.139 66.1563 GPRESSURE: 226880 73.1962 -54.5567 25.6717 3.17896 -22.1795 166.799 -80.5251 34.2578 77.1415 PRESSAVG: 226880 124.284 -98.6857 97.568 -51.5715 -92.3792 105.511 118.303 140.815 -34.0161 GPRESSAVG: 226880 127.594 -110.991 102.756 -50.4531 -85.402 110.201 121.801 124.419 -44.7792 TIMING: 226880 CPU: 718.246, 0.00310457/step Wall: 718.246, 0.00310456/step, 0.235533 hours remaining, 237.492188 MB of memory in use. ENERGY: 226880 4012.3329 20474.4877 14676.4428 248.7107 -202912.2011 2887.9846 128.1028 0.0000 52397.3107 -108086.8289 301.1281 -160484.1396 -107719.6608 299.2300 23.3862 42.7194 766721.3089 -0.7036 -0.8625 PRESSURE: 226920 89.6896 97.521 22.3686 36.9972 329.752 117.771 59.4082 107.683 20.9977 GPRESSURE: 226920 197.126 60.1605 71.4515 -37.7243 311.683 160.58 -28.9113 100.562 -6.99948 PRESSAVG: 226920 32.4676 -16.5823 50.9416 -46.859 -0.275376 15.8373 83.8851 13.1478 16.7049 GPRESSAVG: 226920 37.8163 -7.15976 50.5433 -54.4 -4.99848 9.54591 78.0537 31.0705 16.3098 TIMING: 226920 CPU: 718.371, 0.00310595/step Wall: 718.371, 0.00310595/step, 0.235604 hours remaining, 237.492188 MB of memory in use. ENERGY: 226920 3993.4762 20524.2569 14734.1830 259.3197 -203111.0311 3243.8392 119.2574 0.0000 52126.2484 -108110.4503 299.5703 -160236.6987 -107750.5487 299.9469 146.8132 167.2698 765552.1001 16.2990 16.3759 PRESSURE: 226960 -82.6077 -76.3732 140.51 -163.729 279.1 30.9923 206.994 21.0342 -395.353 GPRESSURE: 226960 -89.9786 26.2986 159.346 -125.131 324.338 53.5358 29.2482 152.436 -350.52 PRESSAVG: 226960 -111.353 -29.0704 95.0096 -115.88 114.886 66.4196 144.395 48.1209 31.4514 GPRESSAVG: 226960 -115.375 -25.0829 93.9416 -118.321 121.11 68.6918 141.672 40.377 29.5108 TIMING: 226960 CPU: 718.495, 0.0031134/step Wall: 718.495, 0.0031134/step, 0.236134 hours remaining, 237.476562 MB of memory in use. ENERGY: 226960 3960.4610 20457.3368 14759.0121 238.4202 -202776.6468 2994.0955 111.1815 0.0000 52265.3059 -107990.8338 300.3694 -160256.1397 -107618.0218 299.5228 -66.2870 -38.7200 765999.6072 11.6615 11.7484 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 227000 WRITING COORDINATES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART COORDINATES PRESSURE: 227000 -290.306 -76.248 -211.888 -159.332 -340.753 -56.691 -135.023 -57.4313 -13.4764 GPRESSURE: 227000 -219.844 -8.71824 -139.427 -104.7 -308.969 -31.0566 -100.405 -41.3847 -32.6272 PRESSAVG: 227000 -19.5651 24.9989 -28.161 -58.3792 28.6394 34.2501 49.0064 45.7887 -76.4668 GPRESSAVG: 227000 -16.1376 26.1789 -27.1754 -63.5615 24.1246 30.888 53.1689 56.1048 -74.8878 TIMING: 227000 CPU: 718.674, 0.00445947/step Wall: 718.674, 0.00445946/step, 0.338176 hours remaining, 237.476562 MB of memory in use. ENERGY: 227000 4030.6040 20437.6822 14789.4594 239.9086 -202711.1132 3012.6691 118.1037 0.0000 52109.0888 -107973.5974 299.4716 -160082.6862 -107605.2962 299.9761 -214.8450 -187.1468 766806.9366 -22.4642 -22.3003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 227000 WRITING VELOCITIES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 227040 54.2515 19.1577 37.7467 -62.91 -122.499 -10.8494 62.6582 -20.5312 -187.377 GPRESSURE: 227040 55.7683 -34.3374 25.7129 -18.943 -73.8784 -65.7253 -30.7745 21.8506 -144.055 PRESSAVG: 227040 -82.2727 -15.1111 -113.707 -100.426 -103.329 43.9846 -57.4878 29.9374 -12.0433 GPRESSAVG: 227040 -83.202 -18.9203 -111.28 -98.6303 -102.036 42.0373 -56.3355 22.7617 -14.1706 TIMING: 227040 CPU: 718.851, 0.00443008/step Wall: 718.851, 0.00443008/step, 0.335899 hours remaining, 237.476562 MB of memory in use. ENERGY: 227040 3978.2660 20413.1743 14793.7409 253.0458 -202450.1993 2901.8153 130.2724 0.0000 52038.0639 -107941.8208 299.0635 -159979.8847 -107586.3305 299.5259 -85.2085 -54.0551 767164.5982 -65.8815 -66.4695 PRESSURE: 227080 -477.726 12.5738 102.226 -35.4247 -143.891 -156.836 132.931 -161.32 -204.393 GPRESSURE: 227080 -452.264 4.65325 50.6226 -4.81701 -146.099 -164.669 77.1647 -102.255 -169.278 PRESSAVG: 227080 -33.4379 -25.4379 57.9933 -89.1052 39.8851 -61.7273 86.2766 -59.7064 82.9972 GPRESSAVG: 227080 -37.8972 -21.6264 53.258 -86.3975 42.0507 -53.2281 84.1539 -59.8225 87.8435 TIMING: 227080 CPU: 718.975, 0.00310049/step Wall: 718.975, 0.00310049/step, 0.235052 hours remaining, 237.476562 MB of memory in use. ENERGY: 227080 3923.0663 20616.7519 14770.6192 258.7246 -202707.0429 2794.2904 117.3260 0.0000 52161.6568 -108064.6078 299.7738 -160226.2646 -107702.9016 299.8315 -275.3364 -255.8804 766329.0382 29.8148 30.6656 PRESSURE: 227120 -120.019 69.7626 19.1927 54.49 -335.313 375.564 72.7083 328.235 -301.892 GPRESSURE: 227120 -63.1184 110.468 -18.8127 100.693 -295.201 403.686 98.4757 288.486 -306.92 PRESSAVG: 227120 76.2069 -19.0163 45.0091 -44.515 -109.643 47.2925 75.4692 17.4745 -36.3535 GPRESSAVG: 227120 77.8408 -22.3186 49.7395 -44.773 -107.469 44.7626 77.1706 14.4708 -41.1549 TIMING: 227120 CPU: 719.098, 0.00308212/step Wall: 719.098, 0.00308212/step, 0.233625 hours remaining, 237.476562 MB of memory in use. ENERGY: 227120 4005.2546 20549.9591 14742.5286 267.4111 -202826.6195 2791.4242 119.9542 0.0000 52329.1789 -108020.9086 300.7365 -160350.0876 -107654.8235 299.6419 -252.4083 -221.7464 766689.2144 -23.2633 -23.5944 PRESSURE: 227160 -84.2563 -33.6741 -3.01967 -45.24 112.906 132.7 96.3008 72.9044 119.794 GPRESSURE: 227160 38.3386 -125.313 36.5285 -164.891 71.8637 89.8777 53.8215 21.7531 130.392 PRESSAVG: 227160 -52.5493 -33.9655 -82.8635 -52.573 -5.95929 -36.7748 0.314635 -95.305 -35.7078 GPRESSAVG: 227160 -45.5893 -43.0096 -79.3909 -44.1402 -9.81 -26.9262 -0.138354 -98.865 -37.4199 TIMING: 227160 CPU: 719.222, 0.00310003/step Wall: 719.222, 0.00310003/step, 0.234948 hours remaining, 237.476562 MB of memory in use. ENERGY: 227160 3966.6476 20409.8385 14754.3304 248.1713 -202928.7887 3051.4752 123.3046 0.0000 52303.4050 -108071.6161 300.5884 -160375.0211 -107704.6472 299.3985 49.4811 80.1983 765467.4342 -31.4055 -30.9397 PRESSURE: 227200 199.889 10.0452 -210.813 45.3074 158.501 531.103 -117.215 496.105 257.466 GPRESSURE: 227200 255.299 70.3855 -255.451 76.5793 222.151 477.673 -165.33 351.144 244.64 PRESSAVG: 227200 120.495 7.36705 -82.8962 22.4902 -76.1638 133.8 17.408 73.2245 41.6879 GPRESSAVG: 227200 115.348 18.2666 -91.2274 6.16178 -77.5428 121.895 18.0146 78.1964 48.3403 TIMING: 227200 CPU: 719.347, 0.00311328/step Wall: 719.347, 0.00311328/step, 0.235918 hours remaining, 237.476562 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: 227200 3910.6939 20395.0337 14738.4785 232.4039 -203262.2432 3274.4933 109.9006 0.0000 52483.0027 -108118.2367 301.6205 -160601.2394 -107750.8440 299.7777 205.2853 240.6968 764553.6258 28.6731 28.7151 PRESSURE: 227240 268.345 -72.5914 194.645 -49.4752 21.5019 -256.89 266.321 -219.462 259.217 GPRESSURE: 227240 245.098 -100.478 156.147 -99.2704 140.524 -330.268 158.951 73.7227 228.015 PRESSAVG: 227240 -85.6189 -54.2764 -37.5995 -25.058 97.0011 5.69571 40.7426 13.0307 -38.7982 GPRESSAVG: 227240 -93.8716 -51.8674 -45.5462 -12.5488 103.488 8.03958 36.3788 15.8364 -36.2372 TIMING: 227240 CPU: 719.471, 0.00310689/step Wall: 719.471, 0.00310688/step, 0.235398 hours remaining, 237.476562 MB of memory in use. ENERGY: 227240 3886.8019 20446.5930 14809.0723 226.2246 -203021.5849 3166.3054 103.5889 0.0000 52213.1693 -108169.8295 300.0698 -160382.9989 -107802.2459 299.3594 183.0212 204.5456 765231.9876 -9.1387 -8.8736 PRESSURE: 227280 -378.001 -266.544 76.5183 -250.868 40.5154 51.8458 91.9702 108.506 130.22 GPRESSURE: 227280 -257.457 -256.78 -30.1031 -108.483 8.26551 37.5877 156.06 141.001 107.486 PRESSAVG: 227280 -53.2593 -69.1007 17.3681 -53.1645 122.379 41.6097 64.693 103.983 12.2352 GPRESSAVG: 227280 -38.496 -84.9135 28.0387 -48.4996 110.774 47.0497 62.8911 93.0761 8.06527 TIMING: 227280 CPU: 719.595, 0.00311284/step Wall: 719.595, 0.00311284/step, 0.235815 hours remaining, 237.476562 MB of memory in use. ENERGY: 227280 4030.4402 20534.4083 14818.4145 252.4027 -202741.4277 2817.3034 112.0902 0.0000 51956.5377 -108219.8306 298.5949 -160176.3683 -107856.5978 298.5742 -69.0885 -47.2350 765706.0251 27.1181 26.7810 PRESSURE: 227320 -46.3019 222.28 222.118 218.976 -83.2066 -226.868 188.511 -208.921 65.1404 GPRESSURE: 227320 -67.1446 134.822 318.446 115.07 -34.5608 -216.266 157.316 -222.707 133.854 PRESSAVG: 227320 -29.8469 9.09594 83.0613 17.8641 -5.32504 -23.5597 66.3275 24.7667 -30.9247 GPRESSAVG: 227320 -42.029 23.4753 77.41 17.5034 5.45408 -25.9606 79.5093 29.6405 -29.8707 TIMING: 227320 CPU: 719.719, 0.00309155/step Wall: 719.719, 0.00309156/step, 0.234168 hours remaining, 237.476562 MB of memory in use. ENERGY: 227320 3971.3114 20330.6668 14764.5249 244.2963 -202952.3762 2969.9077 114.1924 0.0000 52284.5081 -108272.9689 300.4798 -160557.4769 -107902.2494 299.0607 -21.4560 10.7162 764267.5716 -22.0322 -22.1486 PRESSURE: 227360 -196.559 211.984 -105.775 129.102 12.5238 75.3084 -160.984 51.4208 -593.88 GPRESSURE: 227360 -187.495 377.184 -51.7223 135.951 55.6537 46.1222 -55.8143 116.236 -558.185 PRESSAVG: 227360 -16.5272 0.154078 86.3525 -38.6034 -69.5874 -76.2663 49.3076 -87.149 12.404 GPRESSAVG: 227360 -10.799 5.41525 88.8513 -55.2919 -74.2695 -83.4704 45.2664 -85.0785 10.7388 TIMING: 227360 CPU: 719.843, 0.00308785/step Wall: 719.843, 0.00308784/step, 0.233853 hours remaining, 237.476562 MB of memory in use. ENERGY: 227360 4003.9819 20509.9444 14778.0743 263.9274 -202341.8662 2519.4111 106.7121 0.0000 51884.2576 -108275.5574 298.1795 -160159.8150 -107914.4526 298.4574 -259.3050 -230.0088 765642.0499 -24.5702 -24.7766 PRESSURE: 227400 -257.936 42.5256 325.076 -25.6604 70.0383 21.2831 274.358 -16.8138 -228.064 GPRESSURE: 227400 -250.727 50.9826 361.648 0.00104576 156.631 91.8737 233.82 30.1955 -242.763 PRESSAVG: 227400 -107.353 195.929 123.564 112.876 155.418 75.54 67.9639 37.8445 -96.8427 GPRESSAVG: 227400 -110.62 191.614 122.898 125.26 158.012 81.2341 69.1387 46.2593 -95.8124 TIMING: 227400 CPU: 719.968, 0.00312644/step Wall: 719.968, 0.00312644/step, 0.236741 hours remaining, 237.476562 MB of memory in use. ENERGY: 227400 4024.9852 20537.6112 14792.5329 241.3020 -202790.1100 2779.4267 103.7008 0.0000 52042.2519 -108268.2993 299.0875 -160310.5512 -107899.6441 298.5174 -138.6541 -112.2866 765476.6017 -16.2592 -16.1403 PRESSURE: 227440 -117.677 96.4078 -150.934 36.6527 -30.2148 64.7554 -156.483 54.5498 483.31 GPRESSURE: 227440 0.635218 -38.7899 -215.941 163.02 -39.831 70.2529 22.1496 154.284 444.841 PRESSAVG: 227440 -21.1304 106.665 102.708 44.3637 121.375 123.392 61.67 101.788 -0.834885 GPRESSAVG: 227440 -17.3313 102.479 91.4413 40.0135 121.258 120.425 67.7584 98.6709 -3.90404 TIMING: 227440 CPU: 720.092, 0.00311267/step Wall: 720.092, 0.00311267/step, 0.235664 hours remaining, 237.476562 MB of memory in use. ENERGY: 227440 4023.0057 20624.7586 14759.7185 233.6642 -203020.0563 3127.4116 109.3285 0.0000 52064.9150 -108077.2543 299.2178 -160142.1693 -107710.9482 299.1537 111.8063 135.2152 765018.5525 33.1365 33.3409 PRESSURE: 227480 -365.274 84.6571 -51.7121 31.781 -307.109 75.442 -31.8283 72.4835 165.051 GPRESSURE: 227480 -344.866 133.627 -63.4672 11.416 -246.187 64.4911 29.632 -109.559 161.623 PRESSAVG: 227480 -135.089 37.5304 46.5544 -15.3454 40.619 93.8723 58.3492 94.4769 25.9213 GPRESSAVG: 227480 -139.519 36.7728 60.979 -11.5176 39.4312 98.241 48.3632 85.6515 30.8222 TIMING: 227480 CPU: 720.218, 0.0031395/step Wall: 720.218, 0.0031395/step, 0.23766 hours remaining, 237.476562 MB of memory in use. ENERGY: 227480 3960.2634 20591.5749 14780.5527 228.5508 -202838.1189 3018.7550 116.8721 0.0000 52016.6535 -108124.8964 298.9404 -160141.5500 -107762.0108 299.7891 -169.1105 -143.1437 766318.7314 -22.8497 -23.0884 PRESSURE: 227520 -68.0006 193.172 108.606 154.019 176.308 -192.432 161.689 -190.622 -445.875 GPRESSURE: 227520 -47.3779 173.938 50.1412 80.0714 166.767 -193.326 222.549 -216.839 -373.231 PRESSAVG: 227520 -106.491 89.7375 -74.9296 37.0268 169.417 -90.241 -35.0744 -93.7756 -70.6862 GPRESSAVG: 227520 -109.166 92.6254 -71.0239 22.9813 171.008 -96.1177 -34.0341 -85.9026 -69.7627 TIMING: 227520 CPU: 720.342, 0.00310513/step Wall: 720.342, 0.00310513/step, 0.235024 hours remaining, 237.476562 MB of memory in use. ENERGY: 227520 4019.7246 20407.8853 14683.8768 249.6570 -202754.4688 2973.3016 114.4150 0.0000 52144.3144 -108161.2942 299.6741 -160305.6086 -107795.6383 299.3769 -112.5227 -84.6138 767018.0432 -2.5867 -2.6405 PRESSURE: 227560 65.5283 29.5913 -26.7168 21.09 356.49 36.7855 -14.8764 64.5808 -74.9428 GPRESSURE: 227560 97.7336 74.05 -45.1589 90.4257 400.144 56.9692 4.87764 -36.9173 -102.816 PRESSAVG: 227560 -57.3758 37.4103 -15.7943 16.0506 23.1154 -20.7752 20.6491 -16.6219 -14.5611 GPRESSAVG: 227560 -52.656 35.5724 -21.717 28.552 20.8066 -21.3843 27.6405 -15.6633 -17.0306 TIMING: 227560 CPU: 720.466, 0.00310026/step Wall: 720.466, 0.00310026/step, 0.234621 hours remaining, 237.476562 MB of memory in use. ENERGY: 227560 3941.6879 20606.2082 14737.4471 254.2989 -203429.2892 3358.7189 97.9875 0.0000 52239.9192 -108193.0216 300.2235 -160432.9407 -107831.5011 299.1484 115.6919 131.6871 765581.3462 -16.2738 -16.2933 PRESSURE: 227600 -389.75 23.1605 -57.102 35.1274 4.97438 31.3561 -54.3474 78.8115 214.017 GPRESSURE: 227600 -379.144 -38.0047 -50.6304 13.1075 71.7524 59.756 -94.2751 182.322 224.038 PRESSAVG: 227600 -38.7413 -36.8947 31.1144 -27.5605 36.454 13.2314 37.919 58.5688 86.6171 GPRESSAVG: 227600 -38.4527 -40.8379 31.139 -29.8117 40.4589 18.7482 29.2856 45.454 82.4442 TIMING: 227600 CPU: 720.59, 0.00310929/step Wall: 720.59, 0.00310929/step, 0.23527 hours remaining, 237.476562 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: 227600 3935.2035 20504.9465 14707.3648 254.5283 -202907.6669 3081.4490 107.2766 0.0000 52058.2631 -108258.6350 299.1796 -160316.8982 -107899.3643 299.5248 -56.9197 -27.7844 765496.2298 28.1099 28.1501 PRESSURE: 227640 -346.795 -74.9684 -138.445 -101.728 248.966 196.026 -133.057 243.993 55.2612 GPRESSURE: 227640 -259.381 90.2145 -69.1788 -59.4942 118.668 176.197 -194.15 162.522 170.402 PRESSAVG: 227640 -200.365 -14.9073 -130.342 -19.5754 129.463 -3.58545 -126.749 47.4547 26.8622 GPRESSAVG: 227640 -200.579 -7.67744 -129.396 -22.4317 123.012 -4.97317 -119.329 53.9895 33.9962 TIMING: 227640 CPU: 720.715, 0.00312585/step Wall: 720.715, 0.00312585/step, 0.236488 hours remaining, 237.476562 MB of memory in use. ENERGY: 227640 3984.6215 20421.2816 14743.5373 223.5833 -202847.4241 3030.5014 113.4151 0.0000 51978.9793 -108351.5047 298.7239 -160330.4840 -107989.7586 298.9986 -14.1894 9.8962 766781.9068 -14.6799 -14.5235 PRESSURE: 227680 -221.056 115.619 76.3463 16.0578 19.7306 221.286 100.081 204.255 -33.9057 GPRESSURE: 227680 -173.966 19.6192 -7.00906 -56.7725 92.8271 278.327 194.109 156.546 -41.6532 PRESSAVG: 227680 -82.6255 8.93235 35.1478 -57.2472 119.712 41.7638 46.735 52.3365 -34.5344 GPRESSAVG: 227680 -83.5796 2.0261 39.3959 -52.6313 127.277 37.4434 39.9437 66.0917 -42.496 TIMING: 227680 CPU: 720.84, 0.00310532/step Wall: 720.84, 0.00310531/step, 0.2349 hours remaining, 237.476562 MB of memory in use. ENERGY: 227680 3949.7853 20571.2083 14746.1364 251.4287 -202963.8977 3080.5609 118.1849 0.0000 51989.8644 -108256.7289 298.7865 -160246.5933 -107896.4775 298.5440 -78.4104 -40.9306 766687.8223 0.8506 0.4003 PRESSURE: 227720 122.941 -60.7857 -25.5671 -166.101 375.928 329.662 -79.3232 251.364 259.15 GPRESSURE: 227720 125.6 -19.8174 -52.7662 50.4272 382.887 225.54 -171.366 238.302 299.54 PRESSAVG: 227720 -116.151 17.0592 10.0036 -92.2659 55.688 83.2822 -5.61647 40.8805 44.7663 GPRESSAVG: 227720 -117.597 21.9175 7.28141 -99.5658 49.8098 86.7405 -0.108931 31.8387 51.5484 TIMING: 227720 CPU: 720.963, 0.00309272/step Wall: 720.963, 0.00309272/step, 0.233913 hours remaining, 237.476562 MB of memory in use. ENERGY: 227720 3916.7555 20576.7286 14738.2884 245.3371 -203200.7678 3074.2636 119.1773 0.0000 52204.8796 -108325.3377 300.0222 -160530.2173 -107958.6243 299.5154 252.6729 269.3424 764890.2431 -5.2323 -5.4131 PRESSURE: 227760 562.477 3.77632 198.049 -49.082 182.653 195.225 69.3021 122.43 -137.725 GPRESSURE: 227760 519.122 -25.8049 176.491 -77.029 291.223 247.144 5.91828 271.343 -105.983 PRESSAVG: 227760 -181.54 62.702 138.284 -20.3449 80.9719 197.895 41.2088 112.731 -17.6039 GPRESSAVG: 227760 -186.605 65.6182 129.693 -7.6287 92.2422 203.045 49.868 106.526 -23.9926 TIMING: 227760 CPU: 721.087, 0.00309354/step Wall: 721.087, 0.00309355/step, 0.233941 hours remaining, 237.476562 MB of memory in use. ENERGY: 227760 3937.5580 20492.5234 14734.0929 252.9057 -203110.2662 3017.4715 110.0605 0.0000 52233.3017 -108332.3525 300.1855 -160565.6542 -107974.8064 299.9739 202.4682 234.7872 764026.1395 -39.3907 -39.4518 PRESSURE: 227800 -547.822 72.3268 153.843 42.3531 -27.9418 77.8843 83.4791 53.0865 192.359 GPRESSURE: 227800 -424.965 167.427 117.252 77.9954 -122.69 51.6448 17.4954 41.4306 239.88 PRESSAVG: 227800 113.099 10.8149 106.04 -24.9672 22.6326 162.828 -4.45559 116.881 16.0883 GPRESSAVG: 227800 121.548 6.34428 107.179 -28.8823 7.68818 158.359 -16.4379 123.644 24.6409 TIMING: 227800 CPU: 721.211, 0.00310762/step Wall: 721.211, 0.00310762/step, 0.23497 hours remaining, 237.476562 MB of memory in use. ENERGY: 227800 4034.0748 20526.4975 14754.6978 249.3172 -202905.6147 2793.0886 115.1768 0.0000 52033.6949 -108399.0672 299.0384 -160432.7621 -108038.1296 300.2879 -127.8017 -102.5916 765006.0480 50.6067 51.2925 PRESSURE: 227840 -4.09505 123.95 -91.4129 100.356 3.8565 266.225 -62.5755 266.343 -187.251 GPRESSURE: 227840 27.2755 71.3043 -59.7521 158.102 77.0967 372.5 34.5537 247.379 -200.816 PRESSAVG: 227840 -112.742 9.70568 -85.0689 -20.1243 66.6947 52.463 -103.692 39.2401 -53.1272 GPRESSAVG: 227840 -113.977 6.31271 -84.9636 -14.4113 73.1769 52.5107 -93.492 40.0487 -59.3603 TIMING: 227840 CPU: 721.336, 0.00310938/step Wall: 721.336, 0.00310938/step, 0.235069 hours remaining, 237.476562 MB of memory in use. ENERGY: 227840 3988.9251 20546.9086 14774.7568 244.7317 -202915.7841 2882.1752 120.6564 0.0000 51857.7200 -108499.9104 298.0270 -160357.6303 -108134.2957 299.0869 -62.4965 -32.1481 764986.6387 -33.0580 -33.3868 PRESSURE: 227880 -195.237 108.338 -28.3972 134.082 316.32 185.965 21.1473 243.882 173.463 GPRESSURE: 227880 -145.83 32.9445 72.0938 166.708 272.175 82.9473 -119.517 254.63 254.254 PRESSAVG: 227880 -108.338 116.19 45.7058 116.232 163.644 123.195 98.3506 157.352 15.427 GPRESSAVG: 227880 -111.821 118.376 47.3334 103.291 166.007 117.649 87.2598 152.01 16.2426 TIMING: 227880 CPU: 721.46, 0.00311186/step Wall: 721.46, 0.00311186/step, 0.235222 hours remaining, 237.476562 MB of memory in use. ENERGY: 227880 3964.5684 20484.7789 14753.2293 248.0080 -203359.1210 3065.5514 114.1226 0.0000 52399.9903 -108328.8722 301.1435 -160728.8625 -107956.5648 299.0709 98.1818 126.8661 764991.2999 23.5776 23.4762 PRESSURE: 227920 298.302 -123.329 134.804 -30.3179 263.559 -196.632 144.702 -100.922 529.615 GPRESSURE: 227920 278.844 -3.32108 146.918 -122.171 277.067 -167.505 83.3437 20.5298 585.109 PRESSAVG: 227920 -7.47106 -11.675 -18.9951 49.2066 47.5348 -127.481 16.5509 -47.668 -9.79362 GPRESSAVG: 227920 -8.73704 -15.0101 -18.7335 53.3417 44.4895 -127.51 25.753 -39.0412 -6.55604 TIMING: 227920 CPU: 721.584, 0.00310268/step Wall: 721.584, 0.00310268/step, 0.234494 hours remaining, 237.476562 MB of memory in use. ENERGY: 227920 4002.5354 20696.5124 14824.5929 272.8814 -203422.7553 3402.6288 103.5691 0.0000 51874.6361 -108245.3993 298.1242 -160120.0354 -107888.4473 299.7396 363.8256 380.3400 765010.8708 10.0900 9.7322 PRESSURE: 227960 -122.454 -125.509 21.5329 -35.0855 86.603 314.1 11.3128 377.259 -133.462 GPRESSURE: 227960 -142.923 -138.475 55.297 6.10168 59.3721 232.91 -0.00226039 250.133 11.7751 PRESSAVG: 227960 -154.939 -29.8776 -27.4457 65.1647 64.6279 -24.7259 -28.5677 53.9539 20.0441 GPRESSAVG: 227960 -153.055 -25.909 -29.1682 60.1216 64.9292 -18.2798 -36.3551 41.9369 19.1553 TIMING: 227960 CPU: 721.71, 0.00313257/step Wall: 721.71, 0.00313257/step, 0.236718 hours remaining, 237.476562 MB of memory in use. ENERGY: 227960 4010.7697 20821.7556 14754.0585 236.8551 -202937.8555 2842.2760 123.5228 0.0000 51958.2814 -108190.3364 298.6050 -160148.6177 -107835.8082 299.3312 -56.4376 -23.9253 766902.9512 -23.4225 -22.9900 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: 228000 350.286 -66.0173 -110.692 -15.3342 54.9559 -345.559 -125.179 -324.584 194.586 GPRESSURE: 228000 296.037 -221.411 -62.5745 10.2591 76.9095 -346.195 -99.4132 -195.172 292.283 PRESSAVG: 228000 -27.8938 -95.572 -10.0404 -19.1403 0.92902 15.016 -24.0289 62.7695 -7.63414 GPRESSAVG: 228000 -26.6182 -90.2155 -6.08055 -12.6883 -0.0785401 12.8922 -21.7929 59.6325 -7.41314 TIMING: 228000 CPU: 721.928, 0.00545587/step Wall: 721.928, 0.00545587/step, 0.412221 hours remaining, 237.476562 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: 228000 3906.0312 20615.9419 14786.6872 251.3680 -203484.1687 3313.5941 123.4573 0.0000 52352.1533 -108134.9358 300.8685 -160487.0891 -107761.8230 299.6031 199.9426 221.7430 766312.0184 -11.5330 -11.3700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 228000 PRESSURE: 228040 -65.4492 -41.3715 261.206 -68.3296 265.768 -35.012 232.331 -60.7094 120.117 GPRESSURE: 228040 -11.487 -128.929 279.075 -67.587 285.409 -44.6096 100.106 -47.797 125.751 PRESSAVG: 228040 5.95037 -42.3085 48.2756 -35.7974 197.036 -31.5404 37.6756 -40.5485 78.5022 GPRESSAVG: 228040 6.83376 -48.1246 44.7341 -33.129 196.491 -31.0874 36.7541 -30.6822 76.9335 TIMING: 228040 CPU: 722.069, 0.00353381/step Wall: 722.069, 0.00353382/step, 0.26696 hours remaining, 237.476562 MB of memory in use. ENERGY: 228040 3989.1644 20546.4928 14781.0679 248.1899 -203448.8282 3235.5659 119.3051 0.0000 52439.9553 -108089.0868 301.3731 -160529.0421 -107717.5180 300.0038 106.8117 133.2240 765093.2029 93.8294 93.4195 PRESSURE: 228080 -184.328 -45.484 67.039 -90.8416 -46.8695 42.3301 -35.4542 15.4381 -28.7277 GPRESSURE: 228080 -277.021 -42.7759 89.1173 -225.731 45.9858 195.442 -16.5845 50.9053 45.2008 PRESSAVG: 228080 -90.8656 -54.3556 48.8732 -89.8741 43.6523 -9.3201 -23.512 -41.8089 -65.2359 GPRESSAVG: 228080 -96.2631 -51.4113 38.1656 -101.43 46.9379 -8.47308 -15.8828 -50.8621 -62.5351 TIMING: 228080 CPU: 722.193, 0.00309395/step Wall: 722.193, 0.00309394/step, 0.233696 hours remaining, 237.476562 MB of memory in use. ENERGY: 228080 3978.6115 20546.0389 14734.0513 257.5346 -202804.4729 2842.0595 105.6615 0.0000 52200.2249 -108140.2906 299.9954 -160340.5155 -107775.3397 300.2075 -86.6418 -61.9448 765455.9137 -37.4831 -37.2868 PRESSURE: 228120 -53.7625 17.3203 271.858 -43.9515 -209.37 -142.861 173.371 -131.606 -107.713 GPRESSURE: 228120 -92.0794 62.1828 322.222 -111.967 -160.938 -91.2463 210.762 -93.6757 -64.3836 PRESSAVG: 228120 -72.9445 -12.6899 151.375 -70.3093 56.0822 -46.0579 43.8172 -45.0768 43.6798 GPRESSAVG: 228120 -64.3763 -15.5438 166.148 -59.2145 56.7818 -39.9918 39.418 -24.5174 35.0311 TIMING: 228120 CPU: 722.316, 0.00308825/step Wall: 722.316, 0.00308826/step, 0.233232 hours remaining, 237.476562 MB of memory in use. ENERGY: 228120 4026.1978 20632.4707 14773.3755 245.8283 -202653.3362 2844.6439 110.9160 0.0000 52009.1856 -108010.7183 298.8975 -160019.9039 -107651.4441 299.7063 -123.6154 -105.8003 765725.6787 8.9392 9.1455 PRESSURE: 228160 20.3508 66.7485 97.5631 55.9004 9.02387 -161.032 34.1911 -107.358 60.8396 GPRESSURE: 228160 1.58264 64.0266 40.4669 26.4064 140.931 -133.417 5.76578 -146.305 39.1717 PRESSAVG: 228160 -21.8715 121.822 138.851 81.0225 -29.5442 -35.2669 63.6499 -6.48713 -34.0686 GPRESSAVG: 228160 -26.3442 124.348 127.682 72.8229 -32.4488 -39.0149 68.8877 -25.0445 -27.0093 TIMING: 228160 CPU: 722.439, 0.00306764/step Wall: 722.439, 0.00306764/step, 0.231641 hours remaining, 237.476562 MB of memory in use. ENERGY: 228160 3982.9155 20426.0883 14814.6454 256.1865 -202763.5785 2991.5919 118.0286 0.0000 52090.9917 -108083.1306 299.3676 -160174.1223 -107715.7299 299.2045 30.0714 60.5617 765270.3503 -28.4948 -28.6008 PRESSURE: 228200 -50.6612 -47.2881 -9.66603 -55.6437 -94.4131 -130.648 -99.766 -57.6221 -226.46 GPRESSURE: 228200 -12.9941 -18.3487 74.1808 -120.348 -91.5963 -105.499 -117.875 -30.3857 -198.004 PRESSAVG: 228200 -22.3318 10.008 163.987 3.90024 51.0561 -94.568 85.0171 -30.4675 27.9145 GPRESSAVG: 228200 -18.8161 11.3822 163.449 10.8306 56.1025 -92.9664 86.4899 -22.198 19.5308 TIMING: 228200 CPU: 722.562, 0.00307981/step Wall: 722.562, 0.00307981/step, 0.232525 hours remaining, 237.476562 MB of memory in use. ENERGY: 228200 3983.5781 20594.5296 14767.2686 233.5717 -203049.9831 3164.0625 119.6862 0.0000 52125.0146 -108062.2718 299.5632 -160187.2864 -107699.3108 299.1862 -123.8446 -100.8647 765758.1400 18.8796 18.9391 PRESSURE: 228240 -183.301 -195.848 73.0693 -178.713 62.787 -61.0157 48.9565 -64.2767 -194.917 GPRESSURE: 228240 -169.124 -147.746 55.6219 -153.768 112.382 -83.5827 -39.9327 -15.2303 -186.908 PRESSAVG: 228240 27.9781 -58.2369 38.3815 -52.2954 -72.3958 -163.373 -14.3558 -125.06 -47.9658 GPRESSAVG: 228240 26.644 -60.6506 52.4456 -57.9795 -75.4526 -168.097 -24.6535 -113.74 -44.8669 TIMING: 228240 CPU: 722.685, 0.0030742/step Wall: 722.685, 0.00307421/step, 0.232068 hours remaining, 237.476562 MB of memory in use. ENERGY: 228240 3940.4500 20528.0804 14805.9595 246.0829 -203086.6910 3002.1544 116.2005 0.0000 52223.4273 -108224.3361 300.1288 -160447.7634 -107863.3989 299.5040 -105.1437 -81.2166 767113.2957 -30.7945 -31.2252 PRESSURE: 228280 -29.068 -97.7313 27.6507 -79.3571 179.392 47.8583 41.0427 -34.9959 -56.8362 GPRESSURE: 228280 74.1628 -112.984 54.5302 -166.588 186.268 -16.2614 118.663 -26.7348 -93.5809 PRESSAVG: 228280 30.833 33.483 -39.3323 52.6705 51.9809 73.3503 -35.7713 21.8805 -6.20065 GPRESSAVG: 228280 29.4166 35.3811 -41.7869 50.6737 55.0311 75.1182 -28.1659 5.96006 -5.99097 TIMING: 228280 CPU: 722.81, 0.00312109/step Wall: 722.81, 0.00312109/step, 0.235573 hours remaining, 237.492188 MB of memory in use. ENERGY: 228280 3905.1193 20610.7957 14761.8707 260.7608 -203322.7885 3092.3292 103.7128 0.0000 52222.1969 -108366.0031 300.1217 -160588.2000 -107999.2803 299.0032 31.1625 55.6165 765709.7693 25.5377 26.1523 LDB: ============= START OF LOAD BALANCING ============== 736.006 LDB: ============== END OF LOAD BALANCING =============== 736.006 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 736.008 PRESSURE: 228320 262.038 -329.859 -228.01 -274.111 350.16 -169.909 -161.571 -248.24 14.8376 GPRESSURE: 228320 222.532 -223.026 -148.08 -203.869 358.511 -176.831 -239.537 -267.092 107.4 PRESSAVG: 228320 -143.296 -117.467 -62.6294 -79.6252 53.8263 -189.267 -20.6942 -277.177 36.6583 GPRESSAVG: 228320 -147.254 -112.034 -66.5474 -74.8482 51.071 -182.699 -21.3792 -275.84 42.1573 TIMING: 228320 CPU: 722.936, 0.0031518/step Wall: 722.936, 0.00315181/step, 0.237856 hours remaining, 236.765625 MB of memory in use. ENERGY: 228320 3932.1334 20413.2431 14793.1960 231.0977 -203015.8717 3070.7655 108.7416 0.0000 52138.6437 -108328.0507 299.6415 -160466.6944 -107965.5491 299.1767 209.0119 229.4807 765780.8368 -17.6039 -18.0086 PRESSURE: 228360 297.466 17.3682 217.022 65.6498 124.003 41.2451 291.518 -3.81688 268.924 GPRESSURE: 228360 305.329 -46.2344 240.461 -33.7685 187.776 35.6582 229.904 -35.2539 263.239 PRESSAVG: 228360 -3.02973 -89.1353 -71.2243 -39.929 169.47 32.1484 2.59823 -34.6374 17.106 GPRESSAVG: 228360 -3.07344 -102.489 -64.9731 -39.0726 173.63 31.2819 -7.79179 -44.7851 14.4988 TIMING: 228360 CPU: 723.06, 0.00309145/step Wall: 723.06, 0.00309145/step, 0.233267 hours remaining, 236.968750 MB of memory in use. ENERGY: 228360 3982.7760 20464.3425 14763.1612 258.8877 -203467.1653 3353.3322 115.3308 0.0000 52212.0786 -108317.2563 300.0635 -160529.3349 -107957.0405 299.1775 230.1309 252.1145 765106.4200 61.1820 61.6853 LDB: ============= START OF LOAD BALANCING ============== 736.317 LDB: Largest compute 7020 load 0.029856 is 15.2% of average load 0.195846 LDB: Average compute 0.004391 is 2.2% of average load 0.195846 LDB: TIME 736.32 LOAD: AVG 0.195846 MAX 0.216017 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.969 MB LDB: TIME 736.32 LOAD: AVG 0.195846 MAX 0.216017 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.066 MB LDB: TIME 736.32 LOAD: AVG 0.195846 MAX 0.216017 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.066 MB LDB: ============== END OF LOAD BALANCING =============== 736.322 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 736.327 PRESSURE: 228400 105.806 -230.969 -305.912 -172.095 196.527 37.8199 -208.273 -12.6575 -116.688 GPRESSURE: 228400 114.548 -149.918 -237.615 -132.416 228.199 -56.2698 -170.126 53.5342 -75.9387 PRESSAVG: 228400 -163.217 -53.4866 -77.4664 9.75672 92.2515 70.1359 3.99093 22.0261 -48.0688 GPRESSAVG: 228400 -158.118 -52.1745 -87.8857 9.73532 83.6339 56.379 10.2602 34.4668 -44.9083 TIMING: 228400 CPU: 723.194, 0.00335292/step Wall: 723.194, 0.00335292/step, 0.252959 hours remaining, 237.539062 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: 228400 3914.2749 20540.7607 14801.1383 241.6018 -203181.5813 3177.1103 114.8041 0.0000 52017.6628 -108374.2284 298.9462 -160391.8912 -108018.4639 299.3861 61.8816 88.9361 765173.2266 -39.6782 -39.7974 PRESSURE: 228440 217.548 -128.407 -242.706 -125.89 58.9254 95.0517 -122.831 91.3034 357.634 GPRESSURE: 228440 300.422 -139.675 -205.476 -52.8681 60.9687 204.001 62.8915 232.218 325.503 PRESSAVG: 228440 8.42958 -59.2971 -109.843 -34.8339 -43.7617 52.5144 -0.428111 20.3034 69.0863 GPRESSAVG: 228440 7.69626 -55.0997 -105.474 -39.5836 -35.8904 62.2842 4.05998 23.5348 61.6847 TIMING: 228440 CPU: 723.318, 0.00309468/step Wall: 723.318, 0.00309468/step, 0.233442 hours remaining, 237.539062 MB of memory in use. ENERGY: 228440 3968.5795 20520.6614 14777.7660 261.1401 -203528.7626 3326.6916 122.2970 0.0000 52202.6863 -108348.9407 300.0096 -160551.6270 -107973.5203 299.7597 211.3690 228.9643 765601.0246 11.2514 11.1635 PRESSURE: 228480 -177.288 90.8698 -14.6222 85.6368 -45.3979 -78.3191 41.0529 -96.5221 -133.546 GPRESSURE: 228480 -174.719 32.8094 37.9801 91.2371 -3.40242 -134.864 -150.736 -158.888 -88.3515 PRESSAVG: 228480 -55.0103 2.25134 -16.046 -0.733298 85.5217 58.121 75.072 53.0396 -49.2388 GPRESSAVG: 228480 -54.7188 4.55805 -17.5351 1.11264 82.1381 56.5327 65.7582 56.2797 -47.3331 TIMING: 228480 CPU: 723.441, 0.0030705/step Wall: 723.441, 0.0030705/step, 0.231584 hours remaining, 237.539062 MB of memory in use. ENERGY: 228480 4013.3303 20465.4780 14734.6608 253.7713 -203444.2486 3393.4472 124.4706 0.0000 52069.0274 -108390.0631 299.2414 -160459.0905 -108022.6757 299.5450 -118.7440 -88.8242 766690.8996 -6.2425 -6.6379 PRESSURE: 228520 -82.7713 8.16451 418.374 23.9705 -135.003 64.2831 321.813 132.81 -439.181 GPRESSURE: 228520 -62.774 70.9323 351.069 92.8593 -103.024 -45.9853 169.846 132.783 -390.202 PRESSAVG: 228520 -35.1284 90.9877 35.9878 95.6494 79.7835 83.4454 25.7171 114.833 -24.0949 GPRESSAVG: 228520 -41.5185 85.0404 29.537 101.132 82.5095 76.9754 34.1705 114.2 -20.5451 TIMING: 228520 CPU: 723.564, 0.00307929/step Wall: 723.564, 0.00307929/step, 0.232213 hours remaining, 237.539062 MB of memory in use. ENERGY: 228520 3961.0663 20499.9494 14753.3471 258.5060 -203253.6531 3141.6047 123.0126 0.0000 52099.7652 -108416.4018 299.4181 -160516.1670 -108051.5598 299.2897 -218.9853 -185.3335 767197.0350 6.8534 6.8153 PRESSURE: 228560 -261.915 359.42 411.307 329.422 336.689 -10.7997 209.598 38.1337 89.9614 GPRESSURE: 228560 -212.286 407.987 343.79 310.322 359.663 5.41589 158.188 60.4156 74.4957 PRESSAVG: 228560 -4.59675 96.0481 197.821 86.9982 81.6463 -30.3722 34.0577 23.4257 -1.29199 GPRESSAVG: 228560 0.535755 101.022 203.855 83.6369 76.0763 -20.7002 29.773 12.9733 -2.81627 TIMING: 228560 CPU: 723.687, 0.00308469/step Wall: 723.687, 0.00308469/step, 0.232585 hours remaining, 237.539062 MB of memory in use. ENERGY: 228560 3910.6815 20413.8618 14790.2379 255.3486 -203223.0973 3093.7849 118.8077 0.0000 52241.1092 -108399.2657 300.2304 -160640.3749 -108029.7179 298.7538 54.9120 73.9575 767477.4781 25.2525 24.5986 PRESSURE: 228600 -42.856 -141.743 239.872 -191.386 92.2861 -225.145 104.146 -189.336 -7.41017 GPRESSURE: 228600 25.7276 -41.8019 278.832 -139.375 136.757 -258.204 148.166 -135.902 -43.7576 PRESSAVG: 228600 -77.1485 57.3088 250.836 12.0682 102.565 -29.8116 77.4827 18.0112 6.7331 GPRESSAVG: 228600 -82.2109 54.3437 244.954 13.2251 112.333 -33.6958 86.5912 23.2101 4.96489 TIMING: 228600 CPU: 723.811, 0.00310682/step Wall: 723.811, 0.00310682/step, 0.23422 hours remaining, 237.539062 MB of memory in use. ENERGY: 228600 3954.4031 20429.7507 14832.8090 250.5259 -203012.4265 2940.7659 109.6780 0.0000 52102.1420 -108392.3520 299.4317 -160494.4939 -108026.0667 299.1165 14.0066 39.5756 766661.6897 10.7166 11.6957 PRESSURE: 228640 77.9818 189.181 84.373 158.841 -52.5276 -29.6306 1.02518 21.0741 9.14039 GPRESSURE: 228640 -2.58161 94.5099 70.1961 132.745 21.7861 -119.273 -106.606 74.4894 101.545 PRESSAVG: 228640 67.4222 25.5104 236.003 -14.6542 -39.4686 -40.045 122.489 -4.22523 5.16572 GPRESSAVG: 228640 64.7648 27.7538 240.667 -18.8875 -43.6599 -46.1496 117.227 -3.67948 10.451 TIMING: 228640 CPU: 723.935, 0.00309672/step Wall: 723.935, 0.00309672/step, 0.233424 hours remaining, 237.539062 MB of memory in use. ENERGY: 228640 4004.3667 20492.6633 14767.6638 259.3749 -202941.0401 2924.2699 112.2688 0.0000 51998.9644 -108381.4683 298.8388 -160380.4327 -108018.2701 298.9876 11.5315 40.2497 767324.9381 11.0398 10.5186 PRESSURE: 228680 60.6123 -169.155 -18.5823 -174.533 37.9569 -186.766 -44.9173 -199.877 -34.8893 GPRESSURE: 228680 85.6573 -87.5262 -16.2694 -68.0301 113.17 -244.606 74.7499 -154.915 -48.3842 PRESSAVG: 228680 -131.512 -61.3616 7.68325 -87.3256 123.005 -69.9095 -45.8818 -55.2473 -21.691 GPRESSAVG: 228680 -124.998 -70.4035 14.1571 -76.3385 118.04 -69.6293 -45.1097 -55.2103 -23.6623 TIMING: 228680 CPU: 724.059, 0.00308972/step Wall: 724.059, 0.00308972/step, 0.232862 hours remaining, 237.539062 MB of memory in use. ENERGY: 228680 3989.7279 20210.4405 14739.9377 259.0752 -203048.3528 3200.4463 108.1957 0.0000 52169.2543 -108371.2752 299.8174 -160540.5294 -108005.1241 298.8785 21.2266 50.1477 766892.3614 -10.0661 -10.2069 PRESSURE: 228720 190.266 109.445 372.908 129.393 -97.2993 133.667 420.506 54.2752 161.347 GPRESSURE: 228720 200.585 59.0421 323.904 187.881 -59.545 47.1477 387.667 109.623 167.783 PRESSAVG: 228720 -15.439 -18.8507 34.3598 -6.98647 8.57483 18.8725 41.8599 -21.8605 30.9524 GPRESSAVG: 228720 -23.1799 -9.87758 31.2155 -5.00503 17.65 23.1954 34.708 -19.573 29.4511 TIMING: 228720 CPU: 724.184, 0.00311509/step Wall: 724.184, 0.00311509/step, 0.234739 hours remaining, 237.539062 MB of memory in use. ENERGY: 228720 3971.8333 20525.4924 14684.9522 236.7123 -203046.8657 3107.3701 109.9300 0.0000 52126.6577 -108283.9176 299.5726 -160410.5753 -107930.6617 299.7952 84.7715 102.9411 766591.7081 8.0294 7.9738 PRESSURE: 228760 17.8145 -178.449 8.22608 -175.118 267.531 99.8392 65.4283 -21.762 115.196 GPRESSURE: 228760 99.3412 -100.05 13.3844 -29.3688 260.583 16.5478 53.3226 -133.042 124.415 PRESSAVG: 228760 -85.2595 -30.3154 -10.7496 -14.6857 -18.3327 216.455 40.9433 105.267 4.92217 GPRESSAVG: 228760 -79.0385 -27.882 -9.81554 -29.6734 -24.7746 217.549 42.1992 100.924 4.57933 TIMING: 228760 CPU: 724.307, 0.0030831/step Wall: 724.307, 0.0030831/step, 0.232295 hours remaining, 237.539062 MB of memory in use. ENERGY: 228760 3944.5598 20335.8734 14786.9892 248.9824 -202880.5028 3087.0108 123.6511 0.0000 52053.3648 -108300.0714 299.1514 -160353.4361 -107935.1512 299.3496 133.5138 161.4463 767619.5072 -32.8900 -33.0780 PRESSURE: 228800 -15.5337 159.968 -37.2778 141.908 321.488 23.8541 58.034 -26.0248 243.149 GPRESSURE: 228800 -15.8408 4.97249 8.95635 51.3624 330.415 92.8089 87.9045 -74.3405 310.985 PRESSAVG: 228800 -74.2525 42.7898 9.34426 36.4681 -2.86058 50.957 93.0626 -20.933 -15.2941 GPRESSAVG: 228800 -74.0918 40.2851 11.2087 43.1703 -2.94159 56.844 95.2161 -23.6802 -14.4752 TIMING: 228800 CPU: 724.432, 0.00313896/step Wall: 724.432, 0.00313896/step, 0.236468 hours remaining, 237.539062 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: 228800 3902.0634 20434.7127 14726.9428 274.1371 -202798.6167 3057.5495 121.6880 0.0000 51988.9821 -108292.5413 298.7814 -160281.5233 -107928.3946 298.8240 183.0342 208.5196 767043.9702 -30.8024 -30.5029 PRESSURE: 228840 15.1875 -47.6098 50.6637 -66.0839 -82.3902 -78.5916 127.881 -116.994 228.658 GPRESSURE: 228840 31.3699 79.5139 203.848 86.8613 -67.4168 -72.5596 204.413 -20.6174 284.848 PRESSAVG: 228840 -69.0284 14.1785 93.0527 -8.40468 -16.088 84.5337 181.193 35.3509 5.3671 GPRESSAVG: 228840 -66.5811 23.9135 90.3944 -11.2486 -7.08578 79.3805 170.074 43.3327 -5.03108 TIMING: 228840 CPU: 724.555, 0.00307106/step Wall: 724.555, 0.00307106/step, 0.231319 hours remaining, 237.539062 MB of memory in use. ENERGY: 228840 3885.0840 20629.7244 14690.7148 256.0836 -202937.2835 2874.0164 117.1897 0.0000 52229.1658 -108255.3049 300.1617 -160484.4707 -107892.4153 299.0233 53.8184 82.9337 766855.5145 -26.5831 -26.2327 PRESSURE: 228880 -161.025 174.694 172.24 164.347 112.489 66.3929 273.065 69.275 291.399 GPRESSURE: 228880 -185.31 60.195 67.6802 65.6024 249.24 10.8053 236.193 139.093 247.351 PRESSAVG: 228880 -76.3614 39.5115 56.4218 23.2487 136.016 55.0859 149.059 33.0972 -45.1346 GPRESSAVG: 228880 -78.6391 28.1974 51.7659 25.2186 128.752 66.0874 165.842 23.7368 -36.958 TIMING: 228880 CPU: 724.678, 0.00306711/step Wall: 724.678, 0.00306711/step, 0.230987 hours remaining, 237.539062 MB of memory in use. ENERGY: 228880 3966.8603 20478.1698 14808.0086 249.5692 -203051.0551 3099.3790 120.6351 0.0000 52072.5635 -108255.8696 299.2617 -160328.4331 -107888.7842 299.2222 80.9545 103.7606 765346.8988 4.8399 4.3849 PRESSURE: 228920 -40.4752 -202.84 30.1851 -173.663 -16.6601 84.065 75.794 133.756 -90.3197 GPRESSURE: 228920 56.3138 -79.6669 110 -170.57 24.6745 42.2203 68.4675 -38.1498 -157.211 PRESSAVG: 228920 -85.051 -91.9653 48.5189 -84.3514 9.68616 70.7198 115.885 107.538 66.0981 GPRESSAVG: 228920 -81.4582 -95.9258 59.8189 -81.9646 9.37093 52.4473 105.676 117.308 63.1792 TIMING: 228920 CPU: 724.802, 0.00309173/step Wall: 724.802, 0.00309173/step, 0.232808 hours remaining, 237.539062 MB of memory in use. ENERGY: 228920 4030.3357 20344.9008 14780.3327 252.8155 -202911.9803 2872.1786 117.9602 0.0000 52275.8894 -108237.5673 300.4303 -160513.4568 -107882.0707 299.3445 -49.1516 -25.4074 765389.1736 -3.0889 -2.9694 PRESSURE: 228960 -42.3676 -240.616 68.8058 -169.026 -227.825 -50.3718 59.7584 -7.46017 65.4576 GPRESSURE: 228960 -21.8272 -237.102 112.831 -278.041 -153.844 -16.7356 105.345 56.5051 38.2469 PRESSAVG: 228960 6.52696 -92.2715 35.688 -39.6606 112.077 -103.62 61.6167 -56.1367 -57.1439 GPRESSAVG: 228960 5.29327 -75.1286 29.9683 -49.7283 113.612 -91.703 69.4158 -65.643 -57.1623 TIMING: 228960 CPU: 724.926, 0.00310293/step Wall: 724.926, 0.00310292/step, 0.233615 hours remaining, 237.539062 MB of memory in use. ENERGY: 228960 3953.8031 20597.8111 14810.0025 246.3351 -202741.5341 2828.9639 120.6606 0.0000 52020.5408 -108163.4170 298.9628 -160183.9577 -107808.1518 299.5201 -68.2449 -45.8080 765877.5953 20.4866 20.5811 PRESSURE: 229000 89.3718 -4.35859 18.7082 109.776 339.063 121.984 -38.0111 55.5563 244.3 GPRESSURE: 229000 177.552 -116.456 55.9859 138.617 308.738 68.7349 14.0994 -4.55251 259.76 PRESSAVG: 229000 -23.8486 -69.2922 132.624 34.36 23.0806 31.109 94.2012 22.2045 -50.5444 GPRESSAVG: 229000 -29.0844 -81.722 136.535 44.8547 20.4729 25.6321 85.3269 22.7668 -42.5696 TIMING: 229000 CPU: 725.051, 0.0031417/step Wall: 725.051, 0.0031417/step, 0.2365 hours remaining, 237.539062 MB of memory in use. ENERGY: 229000 3918.7934 20617.8915 14744.0118 244.9013 -203120.3828 3186.4063 123.4050 0.0000 52025.0729 -108259.9005 298.9888 -160284.9733 -107899.1084 299.7158 224.2450 248.6834 765323.3002 -17.1041 -17.0604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 229000 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: 229040 -148.163 -31.3906 -100.803 -0.782931 2.17012 -18.5331 -112.364 -136.854 356.499 GPRESSURE: 229040 -201.275 -78.0021 -91.837 -13.7421 63.7318 -25.6728 -159.841 -149.052 410.672 PRESSAVG: 229040 -45.5349 -13.7726 18.113 57.6946 108.496 17.9283 -24.1715 -89.2901 53.7335 GPRESSAVG: 229040 -41.627 -17.1341 12.202 55.526 106.661 17.2797 -18.2428 -80.4831 51.9069 TIMING: 229040 CPU: 725.334, 0.00706597/step Wall: 725.334, 0.00706598/step, 0.531833 hours remaining, 237.539062 MB of memory in use. ENERGY: 229040 3963.5507 20564.5555 14852.4657 253.7659 -203115.3968 3123.3081 117.3692 0.0000 52067.7582 -108172.6235 299.2341 -160240.3818 -107813.1439 299.0275 70.1687 91.0429 766576.4482 38.8984 38.9802 PRESSURE: 229080 -72.1397 -115.052 188.036 -124.24 -110.187 91.3067 146.53 32.0672 -329.518 GPRESSURE: 229080 -86.866 -16.014 50.2207 -82.1395 -80.9186 -12.2601 84.1024 112.354 -278.303 PRESSAVG: 229080 -78.935 23.5171 62.321 25.0825 35.6207 18.0785 32.8055 -60.5193 16.8445 GPRESSAVG: 229080 -75.3593 29.696 67.8021 29.3007 35.1173 17.6868 20.6651 -59.5063 13.0607 TIMING: 229080 CPU: 725.459, 0.00311324/step Wall: 725.459, 0.00311324/step, 0.234289 hours remaining, 237.539062 MB of memory in use. ENERGY: 229080 3993.1923 20534.7818 14752.7958 234.7613 -202646.1657 2796.6368 121.8701 0.0000 52036.8424 -108175.2853 299.0564 -160212.1277 -107816.0511 299.4604 -170.6148 -148.6960 766976.8242 -8.8233 -9.0604 PRESSURE: 229120 -436.276 170.483 -34.5516 122.133 74.8636 78.8835 -81.9017 81.6435 -125.106 GPRESSURE: 229120 -374.676 123.79 4.34905 202.855 19.2391 140.737 -48.7514 156.648 -60.4643 PRESSAVG: 229120 -25.6167 66.1514 71.7964 30.2897 52.6748 49.6183 28.428 21.9805 -15.1133 GPRESSAVG: 229120 -27.999 61.2452 71.6234 25.027 53.4461 53.0857 38.4109 12.5163 -12.9026 TIMING: 229120 CPU: 725.584, 0.00314471/step Wall: 725.584, 0.00314471/step, 0.236622 hours remaining, 237.539062 MB of memory in use. ENERGY: 229120 3966.2250 20613.6882 14763.0819 238.1125 -202892.2973 2830.9186 124.7690 0.0000 52192.2119 -108163.2903 299.9494 -160355.5022 -107799.2743 299.1973 -162.1731 -138.6338 766023.4033 3.9816 4.1815 PRESSURE: 229160 -481.623 31.4358 -51.5896 28.6208 -239.321 7.95259 -49.0522 3.15473 -117.372 GPRESSURE: 229160 -433.758 10.52 -76.4057 -100.103 -44.5792 12.4885 -135.294 41.423 -269.619 PRESSAVG: 229160 -46.8617 97.5453 -3.32464 61.7428 -11.5126 37.9348 -24.3094 49.6903 -5.71493 GPRESSAVG: 229160 -48.851 94.4982 -6.47097 63.4515 -4.60754 40.4982 -23.6622 58.4973 -11.3208 TIMING: 229160 CPU: 725.709, 0.00312213/step Wall: 725.709, 0.00312214/step, 0.234889 hours remaining, 237.539062 MB of memory in use. ENERGY: 229160 4044.0758 20624.6754 14768.1413 242.8719 -203016.4997 2802.5628 119.8206 0.0000 52180.4440 -108233.9081 299.8817 -160414.3521 -107879.0096 300.0313 -279.4387 -249.3186 766708.6563 -21.3631 -21.5931 PRESSURE: 229200 -236.772 122.063 -64.3265 142.93 -37.9889 258.528 -17.4524 129.443 292.665 GPRESSURE: 229200 -158.889 129.466 8.86237 200.033 -44.3601 259.3 -133.357 111.742 307.128 PRESSAVG: 229200 -116.68 51.3432 -60.1464 63.3122 65.4498 52.1261 -34.9956 -17.1006 -14.7967 GPRESSAVG: 229200 -121.461 55.905 -57.2235 64.3886 69.3301 43.9209 -30.0216 -22.8008 -12.2896 TIMING: 229200 CPU: 725.833, 0.00309907/step Wall: 725.833, 0.00309907/step, 0.233119 hours remaining, 237.539062 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: 229200 3976.9427 20602.2423 14745.8933 259.8518 -202972.4888 3019.8360 118.5981 0.0000 52017.0081 -108232.1165 298.9425 -160249.1247 -107868.9546 300.3276 5.9680 34.6263 768147.4230 -22.0089 -21.4735 PRESSURE: 229240 9.62906 13.793 49.6911 32.2826 -320.079 -44.3118 121.843 -183.822 322.711 GPRESSURE: 229240 92.0536 43.4975 -66.6859 8.28135 -264.462 -87.49 112.471 -106.259 269.16 PRESSAVG: 229240 -25.0429 -31.2222 -105.059 -6.56268 52.7631 130.962 -47.5565 -1.71416 -22.1631 GPRESSAVG: 229240 -17.6496 -29.129 -105.563 3.23277 43.0903 135.796 -61.2998 5.79446 -21.0762 TIMING: 229240 CPU: 725.957, 0.00309793/step Wall: 725.957, 0.00309793/step, 0.232999 hours remaining, 237.539062 MB of memory in use. ENERGY: 229240 4006.4657 20796.8340 14744.5679 258.2664 -203279.0834 3092.4386 119.9150 0.0000 52070.6845 -108189.9113 299.2509 -160260.5958 -107837.2244 299.3274 4.0870 32.2505 767120.7740 1.8524 1.4549 PRESSURE: 229280 -78.5084 -32.993 18.6585 -16.3557 74.0758 64.3208 108.228 -13.7363 271.438 GPRESSURE: 229280 -82.4846 -25.9025 1.58311 34.5057 149.722 153.574 152.225 -74.6726 296.621 PRESSAVG: 229280 -50.2105 -16.4459 -72.9143 -6.67654 11.3372 -26.1894 16.0455 -152.106 59.6191 GPRESSAVG: 229280 -54.0443 -23.5277 -78.232 -17.0586 16.8809 -29.744 34.3802 -157.727 60.3992 TIMING: 229280 CPU: 726.081, 0.00310412/step Wall: 726.081, 0.00310412/step, 0.23343 hours remaining, 237.539062 MB of memory in use. ENERGY: 229280 3965.0631 20547.7435 14703.4205 243.9840 -203026.6293 3109.9647 123.2926 0.0000 52107.8969 -108225.2638 299.4648 -160333.1608 -107863.1796 299.5447 89.0018 121.2863 765889.7736 6.9153 7.7453 PRESSURE: 229320 10.5909 34.4481 79.0471 50.0645 -120.762 73.6566 128.992 83.4542 339.065 GPRESSURE: 229320 13.0658 77.2025 48.7083 51.1641 -4.09861 5.15945 -11.5279 148.544 295.41 PRESSAVG: 229320 -3.19759 -81.807 -78.0617 -54.7091 10.1936 90.7039 -3.0784 64.001 -51.8539 GPRESSAVG: 229320 -1.71518 -68.4559 -75.495 -59.2391 11.5233 93.6397 -10.5754 60.635 -55.6307 TIMING: 229320 CPU: 726.204, 0.0030778/step Wall: 726.204, 0.0030778/step, 0.231417 hours remaining, 237.539062 MB of memory in use. ENERGY: 229320 3914.1129 20630.5269 14839.0434 241.6323 -203063.5421 3074.4351 125.1949 0.0000 51994.2714 -108244.3253 298.8118 -160238.5967 -107894.7270 299.3537 76.2979 101.4590 765824.6434 -14.9526 -15.2742 PRESSURE: 229360 233.028 51.2047 -8.76095 44.0884 23.2053 -18.0733 15.3123 23.69 -5.52187 GPRESSURE: 229360 230.584 85.8363 17.1267 -84.8777 44.5393 -51.0878 -148.642 22.2638 46.8126 PRESSAVG: 229360 -6.83026 -2.40733 -124.832 -0.0311923 66.409 -56.9542 -89.7489 -21.0249 -27.7231 GPRESSAVG: 229360 -3.63221 -14.2453 -122.77 -2.5795 61.1775 -53.2084 -90.8484 -20.4954 -26.2722 TIMING: 229360 CPU: 726.328, 0.00309045/step Wall: 726.328, 0.00309045/step, 0.232333 hours remaining, 237.539062 MB of memory in use. ENERGY: 229360 4014.5157 20573.5498 14714.9076 239.9234 -203069.2374 3078.4384 124.0038 0.0000 52037.3142 -108286.5843 299.0592 -160323.8985 -107927.9627 299.0043 83.5705 107.3120 765520.4388 10.6185 10.4244 PRESSURE: 229400 -456.002 -108.75 -145.679 -142.726 78.8605 -13.9051 -175.427 -18.48 319.33 GPRESSURE: 229400 -380.162 -71.8239 -210.094 -80.0418 106.136 1.33069 -28.6605 12.8293 290.626 PRESSAVG: 229400 58.0188 -63.0729 113.977 -85.1797 -78.6061 -42.9578 107.519 -25.7817 61.9184 GPRESSAVG: 229400 53.663 -64.5538 113.877 -71.0293 -72.8003 -42.5804 97.9477 -27.2856 62.039 TIMING: 229400 CPU: 726.452, 0.00309653/step Wall: 726.452, 0.00309653/step, 0.232756 hours remaining, 237.539062 MB of memory in use. ENERGY: 229400 4041.8733 20579.7386 14722.8074 242.2824 -202979.5528 2983.6996 128.7107 0.0000 52042.9195 -108237.5214 299.0914 -160280.4409 -107877.8190 299.8469 -19.2703 5.5334 766186.9073 13.7771 14.3005 PRESSURE: 229440 -91.7828 35.684 240.555 -15.6661 -220.81 -101.683 235.39 -90.2306 234.863 GPRESSURE: 229440 -153.886 39.3756 223.954 -59.3055 -139.731 -75.6962 214.876 -25.3126 300.873 PRESSAVG: 229440 -108.138 -69.1722 -26.018 -105.659 129.909 35.8851 -45.8067 47.5066 3.45423 GPRESSAVG: 229440 -110.636 -61.7097 -33.4338 -110.93 130.269 25.6673 -31.2282 49.7542 5.35492 TIMING: 229440 CPU: 726.576, 0.00310125/step Wall: 726.576, 0.00310125/step, 0.233076 hours remaining, 237.539062 MB of memory in use. ENERGY: 229440 3904.1685 20579.2589 14793.2287 265.9529 -202526.8723 2561.6876 126.0260 0.0000 52105.5043 -108191.0452 299.4510 -160296.5495 -107832.1512 299.4149 -25.9099 2.4189 766102.6889 8.4083 8.3295 PRESSURE: 229480 -175.784 -85.6307 -259.536 -126.503 23.7266 123.322 -187.852 96.1232 197.261 GPRESSURE: 229480 -173.824 -63.7596 -236.101 -12.8095 91.2596 65.9477 -139.267 94.3966 194.51 PRESSAVG: 229480 22.4199 -56.3482 -21.9597 -103.784 30.068 45.4651 8.43609 37.0759 -10.9689 GPRESSAVG: 229480 25.0621 -62.8207 -13.309 -107.302 26.8823 51.744 3.08322 27.3204 -11.9108 TIMING: 229480 CPU: 726.699, 0.00308963/step Wall: 726.699, 0.00308963/step, 0.232169 hours remaining, 237.539062 MB of memory in use. ENERGY: 229480 4046.5145 20570.5130 14805.5096 237.6043 -202954.1906 2963.2581 113.6053 0.0000 52083.1641 -108134.0218 299.3227 -160217.1858 -107773.3890 299.4889 15.0678 37.3152 765216.8337 13.8397 13.3445 PRESSURE: 229520 218.797 -35.3088 -139.453 -23.8146 -64.1825 -15.0493 -36.1117 -24.6723 97.1093 GPRESSURE: 229520 277.288 -57.6775 -154.859 -42.9299 -32.7098 -56.8987 -51.674 -3.77073 93.9312 PRESSAVG: 229520 -59.7411 35.4522 -131.827 8.40451 63.077 -3.87753 -44.1281 -17.4699 19.4491 GPRESSAVG: 229520 -60.3293 42.6824 -137.104 14.0763 58.3468 -4.23833 -45.7552 -0.823862 24.7462 TIMING: 229520 CPU: 726.823, 0.00308562/step Wall: 726.823, 0.00308562/step, 0.231833 hours remaining, 237.539062 MB of memory in use. ENERGY: 229520 4049.0368 20536.7404 14786.2048 245.4625 -202809.6949 3073.3777 119.2738 0.0000 51837.0260 -108162.5728 297.9081 -159999.5988 -107804.8939 299.0673 83.9079 112.8364 766449.8733 7.5950 7.5879 PRESSURE: 229560 -225.384 40.3424 -71.7511 77.9496 52.5214 123.072 -9.93047 143.376 -19.7151 GPRESSURE: 229560 -234.45 17.5888 -56.4677 63.9057 115.908 35.7893 73.276 142.699 -23.8456 PRESSAVG: 229560 -166.272 -33.4082 -65.0242 0.573179 94.816 8.83869 19.4165 13.7678 -1.41938 GPRESSAVG: 229560 -167.269 -42.2058 -61.0298 -11.453 98.6489 11.1265 7.01806 1.71967 -5.47365 TIMING: 229560 CPU: 726.947, 0.00310789/step Wall: 726.947, 0.0031079/step, 0.233472 hours remaining, 237.539062 MB of memory in use. ENERGY: 229560 4007.6891 20659.8266 14758.4831 248.1423 -202932.9789 3083.6534 115.4158 0.0000 51949.2129 -108110.5558 298.5528 -160059.7687 -107757.9597 299.1334 -64.1926 -47.4625 766770.0574 -24.2919 -24.6978 PRESSURE: 229600 -81.4825 30.1863 63.9385 65.0301 -63.1616 -146.259 165.372 -139.896 -58.0652 GPRESSURE: 229600 -71.2781 7.96144 51.9994 87.7894 -22.4331 -147.569 140.617 -59.781 -43.1929 PRESSAVG: 229600 -20.1684 -110.281 -101.387 -70.3155 177.948 33.9502 -17.1354 49.766 25.6302 GPRESSAVG: 229600 -22.5938 -109.688 -95.7565 -59.6435 180.418 33.9769 -5.7206 59.6297 24.779 TIMING: 229600 CPU: 727.07, 0.00306937/step Wall: 727.07, 0.00306937/step, 0.230544 hours remaining, 237.539062 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: 229600 4033.7169 20721.4610 14662.2175 248.8178 -203030.1636 3208.3792 113.1806 0.0000 52041.4843 -108000.9063 299.0831 -160042.3907 -107638.6744 299.3925 -67.5698 -45.6347 766438.6773 61.1366 60.8677 PRESSURE: 229640 279.374 -23.5605 -228.235 -53.3022 -151.144 108.188 -128.829 93.4158 43.0162 GPRESSURE: 229640 281.81 30.0063 -242.481 -143.202 -63.8244 191.001 -216.466 78.6 17.2064 PRESSAVG: 229640 -138.775 42.4484 -119.25 38.3986 79.889 -51.0635 -18.5703 -54.9529 -26.7235 GPRESSAVG: 229640 -134.07 48.5628 -127.583 36.2023 73.1793 -54.5702 -22.6962 -57.2141 -24.7108 TIMING: 229640 CPU: 727.194, 0.00308904/step Wall: 727.194, 0.00308904/step, 0.231987 hours remaining, 237.539062 MB of memory in use. ENERGY: 229640 3919.7304 20685.3643 14744.7269 232.5422 -202641.6309 2668.6750 110.5821 0.0000 52147.5893 -108132.4206 299.6929 -160280.0099 -107786.7002 299.4162 57.0819 78.3974 767280.5193 -28.5366 -28.5339 PRESSURE: 229680 -52.5125 13.2246 -226.761 -33.0342 -365.536 -16.6788 -137.599 -168.092 280.366 GPRESSURE: 229680 -55.9108 37.2919 -171.518 -0.301635 -281.969 96.8964 -210.331 -335.152 288.183 PRESSAVG: 229680 49.7876 -23.6898 -99.1241 -63.3817 -166.529 117.223 -9.53546 33.441 61.063 GPRESSAVG: 229680 42.3095 -20.9167 -97.3582 -66.7537 -158.67 113.782 -1.88585 37.3517 59.3103 TIMING: 229680 CPU: 727.317, 0.00308099/step Wall: 727.317, 0.00308099/step, 0.231348 hours remaining, 237.539062 MB of memory in use. ENERGY: 229680 3992.8844 20508.0726 14763.7365 244.3707 -202950.1468 3012.3432 114.9380 0.0000 52191.0845 -108122.7169 299.9429 -160313.8014 -107767.3228 299.5582 -45.8945 -16.5658 766336.3207 -18.5595 -19.0168 PRESSURE: 229720 37.5152 -149.515 -195.799 -194.464 99.6359 307.05 -141.64 188.283 89.012 GPRESSURE: 229720 57.1434 -149.942 -236.752 -156.752 105.765 316.748 -100.302 270.222 115.809 PRESSAVG: 229720 139.981 69.9224 -94.692 24.8863 -193.426 94.7492 -30.6536 -48.213 -52.438 GPRESSAVG: 229720 147.267 69.2362 -96.5022 27.8768 -200.607 102.108 -27.8734 -58.1968 -52.5496 TIMING: 229720 CPU: 727.441, 0.00309484/step Wall: 727.441, 0.00309484/step, 0.232354 hours remaining, 237.539062 MB of memory in use. ENERGY: 229720 3992.5059 20597.1807 14723.8511 232.5288 -203018.7711 3116.3758 121.2054 0.0000 52188.6262 -108046.4971 299.9288 -160235.1233 -107686.3659 299.8809 75.3877 92.9056 766566.8914 -35.2943 -35.2966 PRESSURE: 229760 -2.19237 -53.9189 -54.8265 -60.5899 -248.881 -13.4732 -44.4228 -52.7946 -226.396 GPRESSURE: 229760 -5.80299 -60.4607 -44.0973 -59.4934 -182.112 -89.306 -55.9171 11.4905 -197.401 PRESSAVG: 229760 52.0414 -17.1486 -83.8305 -44.5281 -17.0959 55.0807 -50.7468 -28.709 109.218 GPRESSAVG: 229760 50.8845 -25.808 -80.5938 -46.2876 -11.255 48.0238 -59.5257 -29.3051 104.222 TIMING: 229760 CPU: 727.565, 0.00310631/step Wall: 727.565, 0.00310631/step, 0.23318 hours remaining, 237.539062 MB of memory in use. ENERGY: 229760 4014.5882 20746.6438 14776.1246 237.7744 -202947.3055 3038.4196 116.3715 0.0000 51829.0882 -108188.2951 297.8625 -160017.3833 -107825.0750 299.4404 -159.1566 -128.4387 765710.5613 48.0546 47.9504 PRESSURE: 229800 -99.3662 28.2489 14.4338 47.8291 182.576 -88.8325 -33.2001 -14.0728 371.711 GPRESSURE: 229800 -18.9844 172.513 9.26627 4.3823 221.681 -61.8771 -108.023 59.4553 320.767 PRESSAVG: 229800 30.3092 -95.3616 -26.0284 -89.4228 51.5635 -15.3729 -38.8036 13.4992 -87.101 GPRESSAVG: 229800 32.4448 -79.1129 -23.4135 -90.7807 43.0364 -13.4338 -35.6439 17.6708 -78.0592 TIMING: 229800 CPU: 727.689, 0.00311146/step Wall: 727.689, 0.00311146/step, 0.233532 hours remaining, 237.539062 MB of memory in use. ENERGY: 229800 4047.1455 20533.2793 14788.2482 240.7573 -203005.9408 2940.0383 116.4403 0.0000 52184.9348 -108155.0970 299.9075 -160340.0318 -107780.8179 299.2992 151.6404 174.4877 765699.4543 -1.7428 -0.8594 PRESSURE: 229840 268.968 -137.758 -91.1564 -119.282 145.381 -76.1434 -117.908 48.3695 -163.442 GPRESSURE: 229840 226.014 -74.1021 -86.5713 -140.52 212.413 -16.4651 -57.0864 -50.7051 -98.1621 PRESSAVG: 229840 -13.8875 -27.123 -58.3582 -2.79204 72.2206 68.0977 -107.173 168.896 99.6805 GPRESSAVG: 229840 -23.0606 -45.0716 -61.9838 -0.227411 79.6163 66.2618 -112.375 168.047 100.67 TIMING: 229840 CPU: 727.814, 0.00310864/step Wall: 727.814, 0.00310864/step, 0.233286 hours remaining, 237.539062 MB of memory in use. ENERGY: 229840 3910.8772 20582.0092 14792.4352 268.9138 -202580.3020 2734.8321 120.0639 0.0000 51976.2777 -108194.8929 298.7084 -160171.1706 -107841.0265 298.4323 83.6359 113.4217 765247.1503 52.6712 52.4086 PRESSURE: 229880 155.842 -142.352 -12.2359 -134.3 226.15 132.72 22.4733 290.813 8.24799 GPRESSURE: 229880 283.087 -132.697 81.5885 -262.152 238.897 122.784 -20.0017 205.839 -47.2047 PRESSAVG: 229880 -136.505 -127.169 -71.399 -117.498 46.9242 -68.9213 -57.933 70.4942 -100.805 GPRESSAVG: 229880 -128.867 -116.694 -73.2718 -115.113 42.0194 -70.4532 -58.6942 78.3869 -104.299 TIMING: 229880 CPU: 727.938, 0.0031173/step Wall: 727.938, 0.0031173/step, 0.233901 hours remaining, 237.539062 MB of memory in use. ENERGY: 229880 3994.5205 20413.3537 14808.4718 267.6417 -202986.4175 2956.6354 107.8981 0.0000 52203.3346 -108234.5617 300.0133 -160437.8963 -107859.9968 298.5817 130.0802 158.2596 764680.5147 -63.4621 -63.7157 PRESSURE: 229920 -58.205 -37.4018 81.0658 -47.4367 150.677 267.073 66.5444 382.121 372.768 GPRESSURE: 229920 7.69469 -43.9249 -43.8054 -124.19 215.095 247.498 -29.1024 442.505 329.079 PRESSAVG: 229920 -2.71937 22.0806 -105.497 22.0919 147.151 -18.3556 -91.4465 117.667 -2.01483 GPRESSAVG: 229920 -6.17399 9.5056 -105.968 28.0783 146.39 -20.7034 -90.2675 119.865 1.01727 TIMING: 229920 CPU: 728.062, 0.0030921/step Wall: 728.062, 0.0030921/step, 0.231976 hours remaining, 237.539062 MB of memory in use. ENERGY: 229920 3920.4171 20521.8639 14741.1484 234.3272 -202953.0832 3138.8628 110.9200 0.0000 51989.2116 -108296.3322 298.7827 -160285.5437 -107935.6814 299.5086 155.0802 183.9564 764903.6275 47.4721 47.0777 PRESSURE: 229960 -20.1475 36.1486 -29.4294 37.1952 95.7947 34.6382 -101.653 90.1221 -42.4486 GPRESSURE: 229960 32.2112 13.6879 -76.2435 -46.7455 93.35 58.3666 -60.9222 -11.1099 -18.0183 PRESSAVG: 229960 -78.2618 -79.5213 15.0182 -84.7926 -15.0606 14.037 -31.8816 96.056 5.25343 GPRESSAVG: 229960 -74.0264 -77.5414 21.2826 -90.8881 -18.1627 16.9827 -33.6398 87.8521 5.64126 TIMING: 229960 CPU: 728.186, 0.00309189/step Wall: 728.186, 0.00309189/step, 0.231926 hours remaining, 237.539062 MB of memory in use. ENERGY: 229960 4060.0688 20558.8232 14756.2116 247.0058 -203281.6407 3348.5912 116.5626 0.0000 51963.0491 -108231.3284 298.6324 -160194.3775 -107878.0046 299.0450 11.0662 35.8476 764755.3425 -29.3563 -28.8493 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: 230000 97.2792 43.9949 190.301 54.1998 175.63 51.746 142.459 42.8258 -139.415 GPRESSURE: 230000 65.3959 133.395 283.647 104.906 251.434 -24.4177 185.515 -14.0441 -97.2046 PRESSAVG: 230000 136.374 20.5842 109.039 20.9971 81.3985 8.37169 41.7691 43.7132 31.7555 GPRESSAVG: 230000 133.246 26.5304 107.359 28.0757 81.2157 -2.67364 39.6855 52.8718 32.9999 TIMING: 230000 CPU: 728.349, 0.00408031/step Wall: 728.349, 0.00408031/step, 0.306023 hours remaining, 237.539062 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: 230000 4002.5327 20520.8285 14741.1807 252.0045 -203261.8559 3324.4914 106.4166 0.0000 52237.8737 -108076.5277 300.2118 -160314.4015 -107716.4224 299.5119 44.4980 73.2084 764761.6710 83.1760 82.4871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 PRESSURE: 230040 -42.9443 46.3342 -131.464 45.5276 223.482 339.628 -170.536 252.087 228.386 GPRESSURE: 230040 115.201 5.74623 -78.9753 54.0387 193.687 280.523 -129.342 258.111 169.679 PRESSAVG: 230040 -62.2989 39.5183 50.0209 47.9799 108.68 15.024 11.3571 -48.9703 29.2167 GPRESSAVG: 230040 -60.8835 34.5662 52.8722 38.8404 118.423 33.5048 22.1366 -61.207 18.5144 TIMING: 230040 CPU: 728.474, 0.00313644/step Wall: 728.474, 0.00313644/step, 0.235198 hours remaining, 237.539062 MB of memory in use. ENERGY: 230040 3989.7091 20508.4463 14817.7197 245.0568 -203332.9989 3353.3015 103.7122 0.0000 52254.7534 -108060.2998 300.3088 -160315.0532 -107689.7326 300.1743 136.3080 159.5225 764643.1718 25.1991 25.3512 PRESSURE: 230080 35.919 -147.252 71.8583 -132.12 289.867 85.7879 58.2633 -24.9091 -170.653 GPRESSURE: 230080 95.443 -183.451 33.4389 -167.63 343.169 38.8385 78.4052 44.3376 -195.645 PRESSAVG: 230080 53.3965 -20.732 -9.78885 -12.6503 -53.3596 114.744 -35.9565 13.2971 47.4374 GPRESSAVG: 230080 52.7899 -21.7201 -19.2431 0.104153 -52.8883 110.88 -36.4145 11.1044 47.6949 TIMING: 230080 CPU: 728.598, 0.00309087/step Wall: 728.598, 0.00309088/step, 0.231747 hours remaining, 237.539062 MB of memory in use. ENERGY: 230080 3952.8826 20624.9144 14735.0607 259.4086 -203293.9883 3346.5565 107.5148 0.0000 52224.8764 -108042.7744 300.1371 -160267.6508 -107683.1296 299.6069 51.7112 80.9891 765243.3673 15.8248 15.8655 PRESSURE: 230120 51.7041 92.7665 -14.1449 122.3 -210.931 -85.6462 18.6143 -216.471 315.96 GPRESSURE: 230120 44.951 50.5059 37.1538 65.4373 -191.917 -89.6478 65.6933 -285.689 374.298 PRESSAVG: 230120 57.5238 -36.5938 -12.2347 -7.94532 37.2145 22.3201 -4.57604 -104.937 -81.8826 GPRESSAVG: 230120 61.8808 -28.9763 -7.85129 -24.2486 28.703 26.5632 -10.2175 -97.6281 -77.0907 TIMING: 230120 CPU: 728.722, 0.0031087/step Wall: 728.722, 0.0031087/step, 0.233049 hours remaining, 237.539062 MB of memory in use. ENERGY: 230120 3956.0336 20690.2002 14725.7053 240.6216 -202811.1619 3077.0493 113.9795 0.0000 52013.2482 -107994.3242 298.9209 -160007.5724 -107637.3618 299.8493 52.2445 75.7774 766492.9087 4.2852 4.4977 PRESSURE: 230160 -73.9842 -245.368 161.979 -236.514 -107.404 -187.41 147.971 -222.41 -130.74 GPRESSURE: 230160 -103.232 -132.028 81.9861 -213.321 2.1383 -143.769 49.2489 -180.8 -136.868 PRESSAVG: 230160 -113.134 -42.9483 -37.0033 -24.3762 94.1807 -23.452 -26.6897 -111.942 27.0893 GPRESSAVG: 230160 -115.435 -42.0133 -37.3101 -17.9341 93.5002 -38.5303 -23.4748 -122.706 27.5024 TIMING: 230160 CPU: 728.847, 0.0031186/step Wall: 728.847, 0.0031186/step, 0.233756 hours remaining, 237.539062 MB of memory in use. ENERGY: 230160 3996.7706 20585.5654 14808.8253 238.6185 -203298.9879 3147.1309 107.1960 0.0000 52353.4285 -108061.4526 300.8759 -160414.8811 -107704.8689 299.6384 -104.0427 -79.3204 764640.1308 2.7121 1.8558 PRESSURE: 230200 168.082 290.359 129.47 276.064 292.064 -159.318 62.9796 -124.076 268.394 GPRESSURE: 230200 261.939 129.402 167.523 236.565 279.294 -156.651 148.165 -87.9668 292.242 PRESSAVG: 230200 26.0181 -16.6705 127.686 -16.4744 108.25 -128.615 84.244 -119.166 22.1541 GPRESSAVG: 230200 27.8041 -31.3241 127.538 -19.3463 107.43 -116.505 85.0737 -118.712 22.8649 TIMING: 230200 CPU: 728.971, 0.00310512/step Wall: 728.971, 0.00310512/step, 0.232711 hours remaining, 237.539062 MB of memory in use. ENERGY: 230200 3986.6040 20377.2262 14692.2002 273.1169 -203020.0626 3162.7668 108.5778 0.0000 52383.4952 -108036.0755 301.0487 -160419.5707 -107661.1660 300.3043 242.8470 277.8250 765085.7090 52.1406 52.6996 PRESSURE: 230240 132.067 -43.4621 186.465 -71.4851 369.025 138.571 179.372 179.513 -117.301 GPRESSURE: 230240 97.3742 46.5095 125.236 -68.607 488.892 184.786 96.1982 108.984 -135.853 PRESSAVG: 230240 -11.2323 28.0615 51.0482 5.436 118.773 -17.6978 2.16953 21.6656 5.18626 GPRESSAVG: 230240 -23.3913 31.5489 48.0626 2.01843 127.525 -21.7848 0.37975 32.0965 8.15312 TIMING: 230240 CPU: 729.096, 0.00310576/step Wall: 729.096, 0.00310575/step, 0.232725 hours remaining, 237.539062 MB of memory in use. ENERGY: 230240 4005.7680 20469.1673 14778.6724 246.0899 -202379.0835 2740.2251 100.5635 0.0000 51978.9163 -108059.6810 298.7235 -160038.5974 -107693.7607 298.7945 127.9303 150.1378 766282.0998 37.5757 37.4288 PRESSURE: 230280 104.457 230.766 -50.3169 226.631 -65.2425 -28.3066 -12.127 67.205 196.771 GPRESSURE: 230280 193.508 221.118 -99.2391 184.802 -39.0347 -17.3969 -125.519 61.1421 177.219 PRESSAVG: 230280 -233.456 34.1131 -87.314 11.5527 108.829 42.81 -57.9415 100.854 -43.5654 GPRESSAVG: 230280 -227.82 41.1924 -93.2073 8.41834 108.572 41.2606 -56.8655 102.532 -48.4969 TIMING: 230280 CPU: 729.219, 0.003096/step Wall: 729.219, 0.003096/step, 0.231959 hours remaining, 237.539062 MB of memory in use. ENERGY: 230280 3965.7245 20341.9713 14792.6374 255.9336 -202859.1046 3070.0123 114.8921 0.0000 52221.5144 -108096.4189 300.1178 -160317.9333 -107725.7771 299.1670 78.6618 110.5641 766307.5099 -56.0642 -55.9150 PRESSURE: 230320 -355.576 -145.489 -73.8965 -123.679 -35.3891 -68.0201 -81.3202 22.1473 -224.297 GPRESSURE: 230320 -308.27 -210.417 -78.4634 75.267 -66.9067 -59.1732 -52.5446 26.5951 -178.757 PRESSAVG: 230320 18.8646 -59.8423 -63.5149 -47.5451 25.2374 -101.801 -44.0394 0.860586 -26.9158 GPRESSAVG: 230320 17.2258 -64.2266 -55.355 -31.7596 19.5592 -97.3716 -39.6126 2.86813 -19.6885 TIMING: 230320 CPU: 729.344, 0.00311451/step Wall: 729.344, 0.00311451/step, 0.233311 hours remaining, 237.539062 MB of memory in use. ENERGY: 230320 3974.8644 20568.8062 14716.3910 252.6223 -202996.2015 2939.7944 125.2248 0.0000 52299.7048 -108118.7936 300.5671 -160418.4984 -107759.6320 299.7627 -205.0872 -184.6447 765971.3165 5.7287 5.6988 PRESSURE: 230360 -28.1928 142.827 -79.8344 203.044 88.4183 -170.776 -59.0836 -104.375 -399.719 GPRESSURE: 230360 -5.81555 23.9138 -26.6153 101.899 64.0071 -197.606 -110.614 -107.254 -306.676 PRESSAVG: 230360 -52.9178 -41.1277 -1.15327 0.413487 -27.7114 -72.7412 1.62549 -1.4939 -26.2959 GPRESSAVG: 230360 -46.8001 -44.1389 -1.15112 -12.6058 -23.1426 -77.8782 -7.6419 -11.0652 -37.0627 TIMING: 230360 CPU: 729.468, 0.00311141/step Wall: 729.468, 0.00311141/step, 0.233044 hours remaining, 237.539062 MB of memory in use. ENERGY: 230360 4052.3247 20471.0243 14885.9609 268.9344 -202644.5623 3014.2852 120.1891 0.0000 51779.6858 -108052.1580 297.5786 -159831.8438 -107694.7110 299.8497 -113.1644 -82.8281 767112.1506 -35.6417 -35.6684 PRESSURE: 230400 -86.3391 -88.1595 45.623 -6.3714 -99.2895 -88.8205 20.2977 -64.765 169.076 GPRESSURE: 230400 -8.64452 -51.3517 -11.1228 188.937 -129.997 -174.217 65.5877 -98.4559 199.202 PRESSAVG: 230400 -123.147 -0.210315 20.7151 71.9059 111.042 -42.5064 14.1943 2.57461 30.5465 GPRESSAVG: 230400 -123.53 9.79874 17.9187 79.1137 111.455 -38.7083 17.7915 6.05769 32.2325 TIMING: 230400 CPU: 729.593, 0.00310628/step Wall: 729.593, 0.00310628/step, 0.232626 hours remaining, 237.539062 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: 230400 4093.5155 20466.9365 14814.3696 254.2189 -202807.0541 3209.4493 126.0365 0.0000 51746.2914 -108096.2365 297.3866 -159842.5280 -107739.1190 299.2086 -5.5176 20.1870 767343.9857 6.1472 6.7192 PRESSURE: 230440 -12.1738 108.78 -143.297 147.187 205.891 -148.968 -109.117 -140.507 -63.3193 GPRESSURE: 230440 22.8895 2.09051 -105.547 45.8461 235.988 -167.214 -53.1638 -239.222 -54.5968 PRESSAVG: 230440 36.7072 29.2935 -28.3942 97.0287 108.479 2.25625 -24.7835 21.0525 -18.7299 GPRESSAVG: 230440 38.2412 17.0784 -27.0449 97.7206 107.346 6.85268 -20.0571 8.21478 -21.6785 TIMING: 230440 CPU: 729.718, 0.00312889/step Wall: 729.718, 0.00312889/step, 0.234284 hours remaining, 237.539062 MB of memory in use. ENERGY: 230440 4022.2151 20553.9223 14820.4081 248.3018 -203112.6648 3065.6666 112.7258 0.0000 52027.2794 -108262.1458 299.0015 -160289.4251 -107903.5454 299.3897 43.4661 68.0936 766063.9241 42.1521 41.3030 PRESSURE: 230480 -26.2534 -143.366 11.6379 -178.128 -104.539 64.9182 -17.2931 74.5819 185.217 GPRESSURE: 230480 29.1524 -145.383 15.6699 -129.197 -60.3868 -16.2749 43.3307 67.1427 191.353 PRESSAVG: 230480 -48.3176 -48.4724 6.81217 -44.1013 58.5927 22.8474 20.3057 32.4438 -1.69848 GPRESSAVG: 230480 -49.1402 -42.5737 3.5279 -45.5058 55.9174 12.8936 14.0665 41.6643 4.22835 TIMING: 230480 CPU: 729.842, 0.00310982/step Wall: 729.842, 0.00310983/step, 0.232822 hours remaining, 237.539062 MB of memory in use. ENERGY: 230480 3968.2459 20379.5176 14765.4103 268.5755 -202698.8593 2814.5613 107.2074 0.0000 52189.5433 -108205.7980 299.9340 -160395.3413 -107851.6753 299.2188 18.1415 53.3728 766426.8325 2.8589 3.6685 PRESSURE: 230520 0.308927 243.472 -83.4853 166.629 -118.781 103.157 -190.037 111.781 60.6087 GPRESSURE: 230520 -18.1304 272.454 17.1681 137.647 -62.8047 81.7378 -90.6181 49.0771 89.2713 PRESSAVG: 230520 -78.5863 60.0265 9.79797 -4.90045 -48.4166 -48.4331 -70.1337 -36.3881 53.3093 GPRESSAVG: 230520 -81.3982 58.6502 21.3497 -13.3638 -45.537 -44.4386 -66.0956 -27.334 50.7957 TIMING: 230520 CPU: 729.966, 0.00309551/step Wall: 729.966, 0.00309551/step, 0.231716 hours remaining, 237.539062 MB of memory in use. ENERGY: 230520 4000.8809 20487.8996 14790.4166 263.6362 -202874.4543 3016.3290 112.7018 0.0000 52100.4996 -108102.0905 299.4223 -160202.5901 -107742.7089 299.1994 -19.2877 2.7787 766408.4446 -24.5645 -25.3798 PRESSURE: 230560 77.7067 -61.6736 27.5591 -121.591 313.556 -219.468 -108.21 -173.623 -35.7211 GPRESSURE: 230560 161.093 -86.9453 88.9672 -139.336 246.93 -135.863 -225.421 -233.469 47.7939 PRESSAVG: 230560 -141.869 9.82552 -44.1637 -61.5052 25.8287 -49.9701 -168.755 -19.3273 8.87295 GPRESSAVG: 230560 -139.703 17.8502 -56.9189 -59.3429 23.5864 -47.3313 -172.651 -17.7621 9.40061 TIMING: 230560 CPU: 730.09, 0.00310043/step Wall: 730.09, 0.00310044/step, 0.23205 hours remaining, 237.539062 MB of memory in use. ENERGY: 230560 4022.0265 20419.8411 14829.3232 252.2706 -202901.2262 2908.7993 107.8064 0.0000 52189.5822 -108171.5770 299.9342 -160361.1592 -107812.4464 299.5096 118.5139 151.9390 765911.6326 -35.7225 -35.5720 PRESSURE: 230600 113.284 -26.3497 -162.956 -103.214 178.892 -199.055 -255.355 -154.726 27.5419 GPRESSURE: 230600 154.064 86.497 -217.438 -63.5148 249.439 -259.829 -200.833 -162.959 -23.4254 PRESSAVG: 230600 13.1773 56.7826 42.7755 -3.40915 55.636 -112.242 -66.7346 -68.0339 23.8355 GPRESSAVG: 230600 8.5698 59.233 45.7831 3.08989 58.937 -120.21 -59.5102 -76.2721 23.7146 TIMING: 230600 CPU: 730.213, 0.00308031/step Wall: 730.213, 0.00308031/step, 0.23051 hours remaining, 237.539062 MB of memory in use. ENERGY: 230600 4021.5437 20457.3666 14808.6842 260.4408 -203214.6008 3287.8163 115.5666 0.0000 52127.7418 -108135.4408 299.5788 -160263.1826 -107763.2231 299.6728 106.5724 126.6924 765405.3618 30.8829 30.4071 PRESSURE: 230640 -310.867 292.997 227.416 250.313 -57.8065 41.4912 140.588 76.1382 -58.9563 GPRESSURE: 230640 -220.298 323.393 160.424 191.521 -82.0092 137.2 41.9826 21.0341 -48.2308 PRESSAVG: 230640 12.5336 4.42492 129.179 -57.9315 -19.3269 -39.0624 37.4521 -3.10764 -21.4601 GPRESSAVG: 230640 20.2246 -3.85318 127.24 -63.1241 -23.7266 -38.1122 30.273 -2.8874 -25.2003 TIMING: 230640 CPU: 730.339, 0.00313276/step Wall: 730.339, 0.00313276/step, 0.2344 hours remaining, 237.539062 MB of memory in use. ENERGY: 230640 4028.3793 20491.8270 14782.3837 235.7020 -202629.0114 2866.5055 115.4555 0.0000 51939.7027 -108169.0556 298.4982 -160108.7583 -107809.6740 298.7893 -142.5433 -116.8460 767046.2428 -9.4178 -9.5675 PRESSURE: 230680 -343.88 -209.954 103.848 -209.786 -174.289 -137.655 67.4532 -152.37 232.092 GPRESSURE: 230680 -257.276 -192.973 60.6184 -150.149 -119.303 -93.0281 124.475 -103.598 165.593 PRESSAVG: 230680 -10.4158 39.5324 133.862 17.0997 72.7289 -42.702 73.8661 -34.6361 17.4227 GPRESSAVG: 230680 -16.5963 34.9748 138.758 25.4646 79.446 -40.5474 79.835 -29.07 17.2796 TIMING: 230680 CPU: 730.463, 0.00310491/step Wall: 730.463, 0.00310491/step, 0.232282 hours remaining, 237.539062 MB of memory in use. ENERGY: 230680 4038.1210 20460.2790 14770.9031 249.7647 -202527.5999 2799.5071 108.5700 0.0000 51972.3128 -108128.1424 298.6856 -160100.4551 -107764.1598 299.6605 -95.3592 -70.3285 766876.2201 26.5786 26.7098 PRESSURE: 230720 169.988 -57.4528 -208.459 -50.5509 49.9087 -304.48 -202.882 -270.992 129.133 GPRESSURE: 230720 179.326 -118.481 -165.566 -33.6427 77.5883 -339.825 -266.274 -247.882 162.732 PRESSAVG: 230720 -35.7923 50.4146 41.2355 59.759 -41.5402 -63.0358 24.2674 -55.8506 26.9517 GPRESSAVG: 230720 -33.7683 54.204 47.6661 57.1628 -49.7316 -64.4233 26.5109 -61.3347 32.5837 TIMING: 230720 CPU: 730.587, 0.00309971/step Wall: 730.587, 0.00309971/step, 0.231858 hours remaining, 237.539062 MB of memory in use. ENERGY: 230720 4019.4552 20656.3514 14807.4663 227.9080 -202830.2011 2958.8256 97.3733 0.0000 51844.2429 -108218.5785 297.9496 -160062.8214 -107866.6605 298.7752 116.3432 139.8819 765612.8094 -16.7936 -16.9721 PRESSURE: 230760 147.575 -189.034 -102.284 -210.524 240.18 58.4011 -65.7168 147.304 -79.8539 GPRESSURE: 230760 129.471 -145.202 -80.7576 -110.542 286.77 39.6073 -184.233 118.558 -16.5719 PRESSAVG: 230760 -155.67 19.2873 -46.8002 15.3037 28.1454 -59.8325 -24.7582 5.63346 44.4761 GPRESSAVG: 230760 -157.907 22.6213 -49.8044 18.6596 28.8959 -59.9538 -34.4296 -0.719729 45.7066 TIMING: 230760 CPU: 730.71, 0.0030744/step Wall: 730.71, 0.0030744/step, 0.229931 hours remaining, 237.539062 MB of memory in use. ENERGY: 230760 3925.4911 20491.9418 14732.5211 247.3683 -203144.5646 3177.4879 103.7300 0.0000 52272.8207 -108193.2037 300.4126 -160466.0244 -107831.0175 299.3073 102.6336 133.2230 766504.7925 -27.6827 -27.7683 PRESSURE: 230800 85.4068 165.251 -23.4636 124.385 51.6706 152.936 -31.3159 227.376 168.533 GPRESSURE: 230800 146.094 36.8304 65.097 -2.88731 53.0872 232.164 -21.4524 231.049 175.612 PRESSAVG: 230800 -84.3542 -66.4864 -47.0259 -102.747 66.8562 -97.567 -10.5314 -11.9405 -49.2937 GPRESSAVG: 230800 -82.7411 -68.7927 -45.7982 -114.197 70.434 -92.8229 -5.97002 -4.87069 -54.2338 TIMING: 230800 CPU: 730.833, 0.00308237/step Wall: 730.833, 0.00308237/step, 0.230493 hours remaining, 237.539062 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: 230800 3951.4162 20565.4558 14746.7267 241.3622 -203106.8053 3180.6528 112.6719 0.0000 52059.5115 -108249.0082 299.1867 -160308.5198 -107875.5907 299.4368 101.8703 124.9309 767031.7455 -22.2639 -22.1803 PRESSURE: 230840 -117.975 -55.2111 101.69 -90.1512 169.226 101.37 79.5508 122.16 93.0756 GPRESSURE: 230840 -41.5882 59.7651 159.454 -83.4506 160.07 46.7275 86.7866 56.3615 120.723 PRESSAVG: 230840 -28.8768 -58.7079 28.8821 -96.2305 41.1059 17.7013 -1.44812 54.9415 30.6362 GPRESSAVG: 230840 -27.4203 -48.5528 16.6354 -97.1157 39.6506 12.5908 4.64215 63.2158 30.3266 TIMING: 230840 CPU: 730.956, 0.00307977/step Wall: 730.956, 0.00307977/step, 0.230264 hours remaining, 237.539062 MB of memory in use. ENERGY: 230840 4031.3590 20438.4914 14731.5254 249.3211 -203207.2206 3268.7838 106.9797 0.0000 52117.7289 -108263.0313 299.5213 -160380.7602 -107907.3228 299.1653 48.1090 79.7350 766290.4157 14.2884 14.1856 PRESSURE: 230880 -171.483 -50.8066 -46.9231 -56.7973 43.9116 181.847 -34.358 190.927 -132.776 GPRESSURE: 230880 -133.925 -138.52 -115.656 3.41336 20.3892 207.385 -49.5419 162.727 -69.1996 PRESSAVG: 230880 -82.3718 68.3687 -103.586 47.9111 57.5316 -14.927 -94.3675 -1.78347 -44.4066 GPRESSAVG: 230880 -78.8506 59.0996 -93.5462 49.8224 55.9081 -18.8613 -98.9746 -6.34225 -45.1744 TIMING: 230880 CPU: 731.08, 0.00308567/step Wall: 731.08, 0.00308567/step, 0.230671 hours remaining, 237.539062 MB of memory in use. ENERGY: 230880 4014.0491 20464.0172 14717.9841 229.7472 -202863.8844 2962.2627 108.2331 0.0000 52167.4090 -108200.1819 299.8068 -160367.5909 -107831.7190 299.3846 -86.7824 -60.9116 766879.4033 -23.0823 -22.7057 PRESSURE: 230920 -187.777 -101.787 34.3 -134.998 -124.241 36.3622 14.1374 15.4453 -460.829 GPRESSURE: 230920 -169.141 -40.1749 53.3795 -176.486 -99.4383 53.3558 -168.766 76.1393 -409.865 PRESSAVG: 230920 64.9879 -93.3492 -26.6165 -116.471 -31.3666 -56.2326 -22.8364 -55.4084 -29.3352 GPRESSAVG: 230920 60.2717 -87.4353 -18.9706 -114.639 -27.4226 -50.6163 -37.6681 -52.9228 -29.045 TIMING: 230920 CPU: 731.203, 0.00309572/step Wall: 731.203, 0.00309573/step, 0.231388 hours remaining, 237.539062 MB of memory in use. ENERGY: 230920 3955.2513 20417.7479 14754.4552 235.3164 -202942.8203 3025.0314 110.4917 0.0000 52238.0874 -108206.4390 300.2130 -160444.5264 -107837.1071 299.1641 -257.6158 -226.1481 767260.5516 1.4287 1.2680 PRESSURE: 230960 62.8355 103.953 84.1407 69.2908 -159.469 180.237 35.4803 138.006 -220.858 GPRESSURE: 230960 61.422 19.7658 135.559 151.866 -60.4631 236.725 52.5497 134.865 -264.472 PRESSAVG: 230960 -27.1472 -136.275 29.0239 -170.036 35.1255 -12.7415 -8.31298 -51.2288 19.5996 GPRESSAVG: 230960 -31.0501 -142.77 25.5231 -159.183 37.8076 -6.31388 3.86774 -52.7573 21.9583 TIMING: 230960 CPU: 731.328, 0.00311122/step Wall: 731.328, 0.00311122/step, 0.232512 hours remaining, 237.539062 MB of memory in use. ENERGY: 230960 3971.4271 20670.1466 14697.7311 235.2245 -202817.5216 2906.7116 105.4776 0.0000 52144.9816 -108085.8214 299.6779 -160230.8031 -107724.1208 299.4915 -105.8303 -87.8378 767203.1102 9.1926 9.5719 PRESSURE: 231000 -156.511 -268.744 239.802 -275.654 63.3706 -160.882 158.875 -206.518 99.3174 GPRESSURE: 231000 -59.0811 -274.736 313.667 -172.24 15.763 -161.381 155.549 -255.592 146.544 PRESSAVG: 231000 55.907 -63.718 165.084 -84.8403 94.6148 21.6299 99.1837 -18.4371 -13.1927 GPRESSAVG: 231000 65.9691 -64.0563 164.976 -82.007 82.586 18.9883 105.01 -26.0489 -12.0075 TIMING: 231000 CPU: 731.454, 0.00315299/step Wall: 731.454, 0.00315299/step, 0.235598 hours remaining, 237.539062 MB of memory in use. ENERGY: 231000 4004.1558 20544.4867 14738.8320 248.4465 -202889.9464 3055.1837 107.8629 0.0000 52144.7776 -108046.2012 299.6768 -160190.9787 -107672.3182 299.5820 2.0589 34.4085 767063.6652 45.7764 45.5159 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 37.1986 86.4976 -67.2425 69.1078 232.662 -21.8804 -136.524 -58.0171 -352.326 GPRESSURE: 231040 38.604 -20.8597 -116.306 20.9053 310.871 -52.0628 -139.415 -54.5497 -341.939 PRESSAVG: 231040 17.2336 -26.7726 75.3898 -48.1209 83.8279 -73.071 4.59399 -117.902 10.5212 GPRESSAVG: 231040 11.862 -25.0486 67.0531 -57.6361 97.085 -74.7665 0.3319 -115.668 4.99577 TIMING: 231040 CPU: 731.676, 0.00554274/step Wall: 731.676, 0.00554274/step, 0.414104 hours remaining, 237.539062 MB of memory in use. ENERGY: 231040 4055.7275 20508.8898 14787.7434 249.6402 -203039.1180 3150.5274 115.6350 0.0000 52210.6323 -107960.3225 300.0552 -160170.9548 -107597.5612 300.2228 -27.4886 2.5123 767019.5168 37.1942 37.9809 PRESSURE: 231080 -73.5195 -14.1686 99.8457 -11.9803 -98.6461 -79.4841 13.1013 -147.067 -227.31 GPRESSURE: 231080 -17.5692 -42.7802 117.617 -16.4926 -49.2068 -113.1 -40.2664 -72.4827 -261.334 PRESSAVG: 231080 -44.5755 11.2802 106.117 9.61169 49.5836 -20.0692 23.1408 -74.9553 13.8488 GPRESSAVG: 231080 -46.0726 22.9405 108.549 2.57456 41.7032 -19.3554 19.7969 -69.3273 21.0053 TIMING: 231080 CPU: 731.8, 0.00309438/step Wall: 731.8, 0.00309438/step, 0.231151 hours remaining, 237.539062 MB of memory in use. ENERGY: 231080 3972.5545 20509.2173 14673.5145 271.1039 -202729.3534 3099.1695 114.6197 0.0000 52089.5137 -107999.6603 299.3592 -160089.1741 -107630.7363 300.2274 -133.1585 -109.3700 768224.0101 6.2857 5.5453 PRESSURE: 231120 38.0883 -83.27 196.871 -71.0348 314.951 73.361 138.491 -50.1049 -61.1624 GPRESSURE: 231120 7.31103 -99.8725 171.143 16.1415 455.818 40.0482 86.131 -60.5913 -87.2125 PRESSAVG: 231120 -67.0561 -24.1863 120.783 -13.9602 -3.61805 89.8294 51.5248 -7.15771 -37.7683 GPRESSAVG: 231120 -64.4263 -41.2617 122.595 -8.40635 -3.06964 89.0125 56.8397 -14.0949 -40.5423 TIMING: 231120 CPU: 731.924, 0.00310172/step Wall: 731.924, 0.00310172/step, 0.231664 hours remaining, 237.539062 MB of memory in use. ENERGY: 231120 3979.9435 20476.2876 14784.6321 252.4915 -203079.2888 3316.9911 119.9098 0.0000 52060.6326 -108088.4004 299.1932 -160149.0330 -107729.3538 299.1482 97.2923 125.3055 768026.7796 -36.1475 -36.0127 PRESSURE: 231160 -203.211 -110.418 241.295 -119.469 -96.8529 74.0982 195.89 -41.3512 -132.895 GPRESSURE: 231160 -117.382 -17.1533 150.429 -185.331 -149.551 167.397 182.91 -25.7683 -85.2418 PRESSAVG: 231160 -26.6168 -14.764 30.4377 -17.3437 -36.5729 68.5773 -19.7905 -57.0229 27.3392 GPRESSAVG: 231160 -23.6298 -7.56022 29.7098 -23.2275 -38.9233 72.0351 -27.4513 -55.4646 27.1224 TIMING: 231160 CPU: 732.048, 0.00310473/step Wall: 732.048, 0.00310473/step, 0.231854 hours remaining, 237.539062 MB of memory in use. ENERGY: 231160 3994.0124 20604.6411 14750.2109 237.6699 -202863.4069 2954.2732 109.5848 0.0000 52057.6252 -108155.3893 299.1759 -160213.0145 -107794.9728 299.1459 -144.3194 -117.3917 767641.2208 -11.9502 -11.8102 PRESSURE: 231200 -362.388 1.08646 59.1098 -30.1339 -51.8745 -43.0916 34.5629 -131.322 208.621 GPRESSURE: 231200 -287.988 -16.1412 -29.1443 -75.7248 29.0195 -36.045 99.0315 -110.112 139.595 PRESSAVG: 231200 -91.2554 -77.9646 -43.8541 -93.2574 77.2849 20.4177 -82.6585 -78.3855 -24.6294 GPRESSAVG: 231200 -95.4364 -79.1176 -44.9267 -78.942 85.7711 15.4707 -73.391 -75.7753 -28.9868 TIMING: 231200 CPU: 732.171, 0.00308228/step Wall: 732.171, 0.00308229/step, 0.230144 hours remaining, 237.539062 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: 231200 3979.6585 20677.5884 14706.1429 235.1725 -202812.6442 3172.1452 118.0462 0.0000 51861.7968 -108062.0938 298.0505 -159923.8906 -107702.7773 299.4748 -68.5472 -39.7912 766759.5571 -12.8666 -12.8840 PRESSURE: 231240 -177.318 33.45 116.748 -19.5174 -121.399 -63.1342 57.5455 -86.4694 -376.383 GPRESSURE: 231240 -140.101 -50.9031 132.58 5.52772 -94.3298 19.8694 81.6385 -17.0171 -373.626 PRESSAVG: 231240 -61.7297 -46.5655 44.1361 -86.1779 -2.33883 -26.4166 -0.751341 -94.1127 1.09908 GPRESSAVG: 231240 -61.2967 -49.7995 43.9873 -90.2769 -6.78825 -21.7779 -11.3669 -94.6672 5.02173 TIMING: 231240 CPU: 732.296, 0.00311562/step Wall: 732.296, 0.00311562/step, 0.232598 hours remaining, 237.539062 MB of memory in use. ENERGY: 231240 4045.8507 20576.1660 14756.6776 257.9431 -202922.6832 3071.3319 114.0653 0.0000 52072.7724 -108027.8763 299.2629 -160100.6487 -107669.9759 299.5300 -225.0334 -202.6857 767417.1674 -20.9898 -21.0211 PRESSURE: 231280 -19.7825 -80.5643 230.86 -144.985 -140.064 -331.339 179.489 -204.6 -117.935 GPRESSURE: 231280 -3.5488 -148.205 214.562 -165.882 -109.844 -411.261 160.766 -294.921 -113.627 PRESSAVG: 231280 -126.228 17.1756 107.227 -53.244 90.6738 -121.197 47.9735 -64.3239 -15.8654 GPRESSAVG: 231280 -130.666 18.2528 113.687 -56.3137 89.1429 -131.683 59.2204 -66.4172 -11.9717 TIMING: 231280 CPU: 732.42, 0.00309635/step Wall: 732.42, 0.00309635/step, 0.231125 hours remaining, 237.539062 MB of memory in use. ENERGY: 231280 3996.7745 20535.3688 14763.8582 271.0426 -202582.9187 2966.2917 110.3210 0.0000 51892.6642 -108046.5976 298.2279 -159939.2618 -107678.4142 299.1154 -92.5938 -75.6733 767464.1864 -17.1400 -17.8315 PRESSURE: 231320 -506.934 -162.233 178.145 -170.635 48.0205 -181.531 113.23 8.20809 -107.556 GPRESSURE: 231320 -368.821 -179.506 148.778 -219.073 -27.026 -184.765 83.426 -7.85584 -97.915 PRESSAVG: 231320 -185.19 -42.8692 -1.39162 -72.4835 137.982 -194.224 -58.8428 -23.3895 7.0833 GPRESSAVG: 231320 -181.16 -34.615 -5.63209 -83.2936 135.226 -191.959 -71.1689 -18.1993 4.75506 TIMING: 231320 CPU: 732.544, 0.00310059/step Wall: 732.544, 0.00310059/step, 0.231407 hours remaining, 237.539062 MB of memory in use. ENERGY: 231320 3973.2122 20627.6642 14731.4154 256.2128 -202885.4735 2890.5058 102.3387 0.0000 52359.0108 -107945.1135 300.9080 -160304.1243 -107575.6699 299.6243 -188.8231 -164.5875 767203.6524 -13.3749 -13.7263 PRESSURE: 231360 124.381 12.7952 182.888 45.295 -86.7504 -304.727 156.173 -172.716 -43.6635 GPRESSURE: 231360 124.229 -3.11575 163.036 -68.5892 -23.7818 -252.264 99.8223 -67.919 -33.4293 PRESSAVG: 231360 -130.733 -62.5993 31.5033 -49.8922 168.034 -170.227 -18.8901 -4.59092 40.1224 GPRESSAVG: 231360 -130.433 -68.4329 25.0894 -42.5288 168.725 -171.69 -12.8089 0.336979 41.8824 TIMING: 231360 CPU: 732.667, 0.0030866/step Wall: 732.667, 0.0030866/step, 0.230329 hours remaining, 237.539062 MB of memory in use. ENERGY: 231360 3987.5102 20649.2453 14702.8097 250.5696 -202958.3752 3125.2344 104.0531 0.0000 52266.8674 -107872.0855 300.3784 -160138.9529 -107504.2342 299.9211 -2.0108 22.3392 766699.9266 25.8080 26.7250 PRESSURE: 231400 69.3866 -82.0275 -159.348 -28.8525 348.907 -60.6788 -136.672 -14.8911 61.0707 GPRESSURE: 231400 101.224 -113.089 -145.398 113.342 393.786 17.532 -153.578 -38.673 51.4361 PRESSAVG: 231400 -29.6 -35.655 59.4814 7.42841 -9.01844 -25.7799 64.1391 46.7705 45.134 GPRESSAVG: 231400 -36.113 -26.4164 66.5221 8.86238 -2.08236 -19.5702 66.6219 40.4579 43.0862 TIMING: 231400 CPU: 732.79, 0.00308394/step Wall: 732.79, 0.00308394/step, 0.230096 hours remaining, 237.539062 MB of memory in use. ENERGY: 231400 3995.4488 20514.6156 14775.4734 244.3825 -202793.3951 3024.7785 115.8187 0.0000 52196.4722 -107926.4054 299.9738 -160122.8776 -107562.9488 300.0134 159.7881 182.1485 767405.7180 2.1718 1.6303 PRESSURE: 231440 -108.336 -74.3446 -128.842 -15.4352 -60.575 -210.241 -132.913 -175.296 -91.7681 GPRESSURE: 231440 -173.531 -75.1597 -81.3773 -160.879 -58.9616 -186.901 -258.254 -124.889 56.7024 PRESSAVG: 231440 -11.2888 -4.99412 40.72 52.6753 13.5934 -129.409 52.8554 -87.5669 -27.1314 GPRESSAVG: 231440 -5.84229 -18.098 43.9379 47.6367 12.9919 -129.003 47.9804 -94.1685 -29.8173 TIMING: 231440 CPU: 732.915, 0.00310645/step Wall: 732.915, 0.00310645/step, 0.231741 hours remaining, 237.539062 MB of memory in use. ENERGY: 231440 4005.0004 20680.6279 14775.9332 251.2977 -202912.0532 3043.4013 127.9794 0.0000 52161.0168 -107866.7966 299.7701 -160027.8134 -107510.6286 300.0548 -86.8932 -58.5969 767138.7805 -8.2756 -7.5559 PRESSURE: 231480 -176.888 -92.0716 137.356 -69.5751 47.9052 -211.278 138.826 -164.635 -352.583 GPRESSURE: 231480 -109.223 -183.833 56.2584 -98.085 68.3878 -259.073 78.1997 -272.962 -379.077 PRESSAVG: 231480 -19.8864 -56.5257 -2.87092 -11.8583 131.257 -103.273 -4.11668 -60.0384 2.33706 GPRESSAVG: 231480 -19.5315 -51.4723 -13.6016 -5.66918 127.656 -110.257 -4.23966 -56.3047 3.41224 TIMING: 231480 CPU: 733.039, 0.00310648/step Wall: 733.039, 0.00310648/step, 0.231709 hours remaining, 237.539062 MB of memory in use. ENERGY: 231480 4047.3191 20547.8718 14722.1425 247.8882 -202752.8894 2919.5190 121.7513 0.0000 52187.8054 -107958.5921 299.9240 -160146.3975 -107600.7924 300.4921 -160.5220 -139.9708 766231.1204 37.9024 37.1789 PRESSURE: 231520 -251.815 188.34 113.187 156.788 -167.644 -190.661 48.1662 -152.319 -402.924 GPRESSURE: 231520 -198.967 228.975 163.404 57.0778 -139.652 -83.9462 58.2826 -65.0581 -400.096 PRESSAVG: 231520 1.42487 -53.6393 92.0068 -58.6432 -5.95859 -31.8944 58.6194 16.7846 -33.5504 GPRESSAVG: 231520 -2.02785 -47.9669 92.9345 -63.9336 -7.27738 -33.372 65.9435 16.8819 -28.5558 TIMING: 231520 CPU: 733.162, 0.00308834/step Wall: 733.162, 0.00308834/step, 0.230321 hours remaining, 237.539062 MB of memory in use. ENERGY: 231520 4002.9476 20397.5622 14736.7671 268.1017 -202815.0939 2932.7659 113.1913 0.0000 52355.9767 -108007.7814 300.8905 -160363.7580 -107639.9936 300.3303 -274.1273 -246.2384 765786.4717 -12.6947 -12.6204 PRESSURE: 231560 -75.4134 -41.5086 290.124 -92.9165 -29.2936 160.209 225.738 106.165 249.066 GPRESSURE: 231560 -62.4871 -23.2897 216.564 -41.7341 22.7595 128.475 191.806 38.1419 263.865 PRESSAVG: 231560 -5.50126 71.0128 122.115 31.4451 32.9559 28.853 53.2255 24.4909 -42.8773 GPRESSAVG: 231560 3.0103 66.2889 123.204 36.7071 34.1944 34.975 51.0903 17.0072 -51.0786 TIMING: 231560 CPU: 733.287, 0.00310444/step Wall: 733.287, 0.00310444/step, 0.231488 hours remaining, 237.539062 MB of memory in use. ENERGY: 231560 4016.4124 20522.2710 14777.9061 250.0699 -202822.9185 2930.5938 121.1413 0.0000 52156.7158 -108047.8082 299.7454 -160204.5240 -107677.5304 299.5795 48.1196 74.7124 765330.6709 -5.1409 -4.6246 PRESSURE: 231600 151.731 -164.45 245.107 -229.439 -176.436 99.4099 202.493 23.875 165.761 GPRESSURE: 231600 177.349 -117.045 308.224 -283.661 -103.23 167.535 115.277 40.6767 157.749 PRESSAVG: 231600 -16.8624 5.94581 243.896 -62.1995 -116.449 27.7373 173.721 -51.6996 100.412 GPRESSAVG: 231600 -21.5054 5.68932 240.321 -64.925 -111.824 36.1653 173.159 -55.0516 100.051 TIMING: 231600 CPU: 733.411, 0.00311793/step Wall: 733.411, 0.00311793/step, 0.232459 hours remaining, 237.539062 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: 231600 4024.4302 20427.5646 14696.6003 254.5642 -202958.7579 3204.4330 117.4732 0.0000 52252.9316 -107980.7608 300.2983 -160233.6925 -107622.2229 300.4381 47.0187 77.2894 765176.3267 -10.9665 -11.0929 PRESSURE: 231640 246.773 246.688 105.366 212.127 243.857 112.644 58.3884 66.9178 379.091 GPRESSURE: 231640 209.737 166.475 106.634 202.188 320.045 131.38 1.12511 61.5 419.248 PRESSAVG: 231640 85.2272 91.6318 165.141 46.3301 -7.63764 -42.1549 133.804 -95.7509 -51.2235 GPRESSAVG: 231640 88.2793 98.9724 173.213 47.3234 -15.8233 -52.5149 130.08 -84.086 -45.4789 TIMING: 231640 CPU: 733.536, 0.00310977/step Wall: 733.536, 0.00310976/step, 0.231816 hours remaining, 237.539062 MB of memory in use. ENERGY: 231640 3980.1831 20644.4505 14733.5264 251.7023 -203044.3988 3144.1827 110.8421 0.0000 52097.6827 -108081.8291 299.4061 -160179.5118 -107711.8614 299.8608 289.9071 316.3436 766228.8449 8.7887 8.9924 PRESSURE: 231680 175.703 -39.4824 -40.2284 -67.9546 213.026 52.4879 -88.0479 -30.6398 183.32 GPRESSURE: 231680 197.13 78.4562 -41.1284 -12.798 276.626 62.6168 13.8178 -52.2407 179.733 PRESSAVG: 231680 -37.3081 6.44735 54.3578 -23.1136 20.8073 58.0479 14.9181 -16.5754 -16.4793 GPRESSAVG: 231680 -44.1656 -6.00386 44.4802 -32.3481 30.6007 61.2116 18.8664 -15.5328 -18.997 TIMING: 231680 CPU: 733.661, 0.00312585/step Wall: 733.661, 0.00312584/step, 0.23298 hours remaining, 237.539062 MB of memory in use. ENERGY: 231680 4021.3813 20676.5356 14695.2398 260.5563 -203075.1509 3200.8924 104.8485 0.0000 51972.7747 -108142.9224 298.6883 -160115.6971 -107784.7123 299.7452 190.6828 217.8293 765904.8037 -10.9934 -10.8540 PRESSURE: 231720 -84.6965 13.9735 99.6485 -10.1334 -62.5032 31.9497 106.739 -15.4116 -299.712 GPRESSURE: 231720 -21.8971 -49.1656 55.4536 -111.184 -18.5356 86.2924 241.064 15.3863 -332.972 PRESSAVG: 231720 -84.0784 -22.7072 114.348 -49.4436 12.7147 17.3551 89.4904 -56.8207 0.927868 GPRESSAVG: 231720 -76.3892 -20.4367 129.044 -33.474 4.09791 21.1484 90.1043 -55.5732 3.6944 TIMING: 231720 CPU: 733.783, 0.003064/step Wall: 733.783, 0.003064/step, 0.228336 hours remaining, 237.539062 MB of memory in use. ENERGY: 231720 3967.6655 20524.1353 14720.6646 264.6120 -203091.3790 3037.4586 110.2721 0.0000 52253.1999 -108213.3711 300.2999 -160466.5710 -107854.7107 299.4609 -148.9705 -124.4681 766283.4670 -23.4786 -22.8656 PRESSURE: 231760 -61.1475 118.85 -182.014 58.4243 -91.3605 -27.9147 -104.95 -23.9779 1.94961 GPRESSURE: 231760 23.5405 237.207 -189.287 64.7297 -89.7053 72.8781 -78.1765 -153.089 -8.77374 PRESSAVG: 231760 1.26271 -44.5253 -68.7168 -85.1913 -45.4748 122.737 -28.7408 104.579 42.7101 GPRESSAVG: 231760 -3.92317 -38.7334 -77.4767 -95.8295 -35.562 121.608 -32.7155 86.8159 37.8632 TIMING: 231760 CPU: 733.907, 0.0031038/step Wall: 733.907, 0.0031038/step, 0.231267 hours remaining, 237.539062 MB of memory in use. ENERGY: 231760 3999.2245 20638.4275 14718.1655 235.8616 -202881.6629 3017.4400 109.9129 0.0000 51936.8516 -108225.7793 298.4818 -160162.6310 -107867.5117 299.6884 -50.1861 -24.9795 765485.7052 -0.5007 -0.5407 PRESSURE: 231800 -334.114 44.3123 78.7211 1.30656 -107.939 -190.35 196.952 -123.234 -230.539 GPRESSURE: 231800 -281.815 49.9587 143.629 -56.9059 -146.089 -267.75 53.0826 -128.81 -161.355 PRESSAVG: 231800 57.7105 131.947 -34.3627 82.4526 98.5221 -88.2377 60.7367 -42.3772 23.9742 GPRESSAVG: 231800 60.1953 130.768 -42.1546 92.2494 88.9058 -94.9035 58.1421 -22.4479 31.5692 TIMING: 231800 CPU: 734.031, 0.00309611/step Wall: 734.031, 0.00309612/step, 0.230661 hours remaining, 237.539062 MB of memory in use. ENERGY: 231800 3986.7543 20637.7126 14712.5764 252.4798 -202846.8928 2770.4096 110.9410 0.0000 52163.9012 -108212.1179 299.7867 -160376.0191 -107839.3065 299.7503 -224.1970 -196.4199 765006.0889 60.0690 60.2235 PRESSURE: 231840 -373.777 -259.815 99.4695 -292.297 -91.7228 -296.72 165.357 -252.072 -192.782 GPRESSURE: 231840 -280.538 -214.213 81.233 -276.556 -111.85 -382.621 208.017 -205.523 -182.536 PRESSAVG: 231840 35.0278 -11.5767 -79.0508 -57.4157 25.1823 -51.6398 18.8474 2.64088 -25.7197 GPRESSAVG: 231840 36.2527 -16.1243 -70.5599 -69.994 30.2776 -62.236 19.6784 -0.111093 -32.0632 TIMING: 231840 CPU: 734.155, 0.00309158/step Wall: 734.155, 0.00309158/step, 0.230288 hours remaining, 237.539062 MB of memory in use. ENERGY: 231840 4024.1884 20562.8332 14711.9528 252.5524 -203170.0275 2899.3704 126.2834 0.0000 52382.1467 -108210.7003 301.0409 -160592.8470 -107844.1358 300.0580 -219.4276 -191.6414 765101.8541 11.4968 11.4890 PRESSURE: 231880 185.041 -91.7927 -290.65 -75.5135 -192.881 -206.26 -251.243 -195.979 -66.6502 GPRESSURE: 231880 219.114 3.11463 -271.43 4.72295 -178.565 -81.8951 -177.854 -184.8 -44.0609 PRESSAVG: 231880 8.58635 -17.5838 -84.7954 -21.221 -69.98 -75.5041 -25.7458 -42.5016 -32.4418 GPRESSAVG: 231880 4.82231 -10.6445 -81.1215 -10.5613 -70.9556 -60.888 -21.0873 -50.8484 -30.0902 TIMING: 231880 CPU: 734.279, 0.00310417/step Wall: 734.279, 0.00310417/step, 0.231192 hours remaining, 237.539062 MB of memory in use. ENERGY: 231880 4001.5655 20615.5437 14788.6016 238.6218 -203238.4348 3092.8105 132.9244 0.0000 52231.2353 -108137.1320 300.1736 -160368.3673 -107772.9605 300.4223 -24.8301 -1.1704 763711.9930 -31.2785 -32.0745 PRESSURE: 231920 -357.649 9.088 151.673 18.8009 -78.2805 200.387 152.895 209.005 -284.752 GPRESSURE: 231920 -360.926 88.4995 86.4413 -105.99 -21.6814 165.107 119.248 148.183 -271.819 PRESSAVG: 231920 54.2391 -55.3573 11.5968 -30.3765 66.6766 71.8679 22.6711 83.8145 15.5371 GPRESSAVG: 231920 55.273 -61.1067 2.6404 -35.8089 65.8379 77.3935 28.301 80.8767 16.2593 TIMING: 231920 CPU: 734.403, 0.00310044/step Wall: 734.403, 0.00310044/step, 0.23088 hours remaining, 237.539062 MB of memory in use. ENERGY: 231920 3984.9194 20678.7602 14777.3128 260.8881 -202661.9199 2756.5218 122.6003 0.0000 51928.5955 -108152.3219 298.4344 -160080.9174 -107789.1500 300.0765 -240.2271 -218.1421 765219.9546 45.4843 45.7901 PRESSURE: 231960 -150.508 36.6664 -180.42 -26.1284 -146.219 -111.755 -183.418 -112.079 -159.432 GPRESSURE: 231960 -185.294 142.955 -17.9214 14.9885 -76.633 -65.6217 -108.151 -140.281 -123.199 PRESSAVG: 231960 -149.009 50.5149 71.5403 26.6262 53.6838 -84.3012 78.584 -86.891 5.21763 GPRESSAVG: 231960 -152.572 47.4837 76.8823 28.9948 56.6185 -94.5511 67.9654 -70.3527 4.27057 TIMING: 231960 CPU: 734.527, 0.00309765/step Wall: 734.527, 0.00309765/step, 0.230637 hours remaining, 237.539062 MB of memory in use. ENERGY: 231960 4029.5079 20619.0830 14788.1048 247.0186 -202873.0496 2874.9407 113.7583 0.0000 52028.5326 -108172.1037 299.0087 -160200.6363 -107816.6807 298.7971 -152.0531 -128.3753 766256.9300 -30.0358 -30.5608 PRESSURE: 232000 66.8739 87.3906 33.9204 -31.797 -87.6059 79.8587 -26.6659 117.346 -250.271 GPRESSURE: 232000 46.6353 88.3483 -12.5331 -115.063 -60.2629 147.258 -128.846 78.8227 -173.012 PRESSAVG: 232000 70.1213 132.869 -52.8202 30.0574 19.0278 62.3676 -86.9079 82.5621 11.321 GPRESSAVG: 232000 71.7639 139.501 -50.0417 26.3717 24.023 57.0185 -84.2537 81.178 5.90153 TIMING: 232000 CPU: 734.654, 0.00316095/step Wall: 734.654, 0.00316095/step, 0.235315 hours remaining, 237.539062 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: 232000 4052.1416 20646.9937 14753.1430 236.3090 -203274.4729 3299.3664 112.1835 0.0000 52082.1706 -108092.1650 299.3170 -160174.3356 -107737.1381 300.2978 -90.3343 -62.2130 765588.6551 33.4900 33.8961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 232000 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: 232040 16.6595 50.14 -255.458 -46.3491 181.039 74.8119 -312.234 108.181 96.8095 GPRESSURE: 232040 67.8717 171.276 -226.217 -105.191 269.159 130.161 -155.54 39.4695 21.0538 PRESSAVG: 232040 16.2417 106.617 45.1693 0.146159 95.4354 59.7978 -21.3824 90.8039 -80.3088 GPRESSAVG: 232040 18.7053 104.018 44.8739 0.291609 89.5559 68.2441 -22.8738 89.4331 -76.846 TIMING: 232040 CPU: 734.891, 0.00593423/step Wall: 734.891, 0.00593423/step, 0.441704 hours remaining, 237.539062 MB of memory in use. ENERGY: 232040 4035.0137 20662.5455 14817.4282 249.9705 -203384.0139 3185.3063 111.8801 0.0000 52130.3803 -108191.4893 299.5940 -160321.8697 -107834.5657 299.9992 98.1694 119.3614 765264.4595 10.4561 10.4717 PRESSURE: 232080 -174.714 -30.4779 270.876 -57.455 -271.145 -242.857 279.373 -231.39 -220.291 GPRESSURE: 232080 -207.041 53.5491 155.201 -160.322 -270.5 -308.545 198.616 -170.382 -111.941 PRESSAVG: 232080 -108.935 4.82016 27.2427 -63.8395 8.23154 30.9613 8.46687 55.0833 32.7645 GPRESSAVG: 232080 -103.774 6.94876 24.093 -58.0918 6.96733 27.5358 7.48441 56.1979 28.6744 TIMING: 232080 CPU: 735.016, 0.00312586/step Wall: 735.016, 0.00312586/step, 0.232633 hours remaining, 237.539062 MB of memory in use. ENERGY: 232080 4025.1593 20560.2733 14795.9224 241.5428 -202964.4074 3067.4189 100.7582 0.0000 52047.6968 -108125.6358 299.1188 -160173.3325 -107773.1040 299.5403 -222.0501 -196.4939 766012.9816 -22.6464 -22.7106 PRESSURE: 232120 38.7508 -65.3062 -148.335 -37.6713 444.508 -21.3369 -57.1608 30.0954 -33.3017 GPRESSURE: 232120 142.612 -97.0635 -172.182 -17.1412 426.166 17.2787 128.025 39.6387 -48.1372 PRESSAVG: 232120 -22.2916 63.0496 -13.8579 70.3227 72.0008 37.7312 30.6283 56.9352 -47.9022 GPRESSAVG: 232120 -23.7159 49.5639 -12.7641 61.5691 70.3271 47.0985 31.3651 41.2294 -46.0353 TIMING: 232120 CPU: 735.139, 0.00308644/step Wall: 735.139, 0.00308644/step, 0.229666 hours remaining, 237.539062 MB of memory in use. ENERGY: 232120 3972.2117 20588.4418 14743.3984 225.6172 -203358.2844 3426.6900 110.7332 0.0000 52161.5538 -108129.6383 299.7732 -160291.1921 -107772.4019 300.3921 149.9856 173.5469 765741.5924 0.6024 0.1920 PRESSURE: 232160 -37.0159 -11.1821 1.66112 7.09088 -137.366 60.1365 149.824 113.68 109.697 GPRESSURE: 232160 -39.7809 29.8101 -94.6222 -30.1349 -42.9087 -24.207 203.5 -11.9415 93.5273 PRESSAVG: 232160 1.24736 -70.9729 -154.706 -49.9524 40.027 -51.9447 -14.0583 12.1806 2.00645 GPRESSAVG: 232160 -10.449 -50.9475 -165.341 -30.4582 45.1211 -58.2977 0.590762 25.2506 9.08598 TIMING: 232160 CPU: 735.263, 0.00309791/step Wall: 735.263, 0.00309791/step, 0.230485 hours remaining, 237.539062 MB of memory in use. ENERGY: 232160 4064.2440 20536.0604 14777.5612 229.6572 -203027.5513 2992.6219 114.7333 0.0000 52105.3892 -108207.2841 299.4504 -160312.6732 -107847.2078 300.2444 -21.5616 3.6126 764689.3584 14.4269 14.5860 PRESSURE: 232200 -133.619 -201.97 -265.56 -174.348 1.68999 -136.236 -166.542 -117.146 -182.703 GPRESSURE: 232200 -38.9172 -114.78 -311.247 -343.19 4.09635 -133.475 -148.928 -52.724 -199.484 PRESSAVG: 232200 123.628 -15.9241 -45.0143 11.0358 -32.3159 86.8732 79.7571 120.832 68.0175 GPRESSAVG: 232200 132.099 -24.0079 -31.6218 -5.76606 -35.8824 88.1406 56.6319 116.739 63.5675 TIMING: 232200 CPU: 735.388, 0.0031079/step Wall: 735.388, 0.0031079/step, 0.231193 hours remaining, 237.539062 MB of memory in use. ENERGY: 232200 4028.1049 20580.8697 14797.9285 255.6939 -203194.1517 3267.4682 117.1232 0.0000 52048.8749 -108098.0884 299.1256 -160146.9633 -107734.5677 299.9831 -104.8773 -78.1017 765180.4302 53.1099 53.2612 PRESSURE: 232240 207.827 -58.3289 234.608 -79.5557 -260.423 33.5098 269.589 -12.3224 291.479 GPRESSURE: 232240 189.685 67.5161 83.4328 -48.5382 -223.345 93.0638 200.637 -59.8395 353.388 PRESSAVG: 232240 53.9603 -6.37567 -47.9788 -3.25202 -56.752 29.2947 15.4419 13.5899 73.8596 GPRESSAVG: 232240 55.853 3.44371 -60.6404 -5.20343 -52.669 29.0279 19.282 15.6964 68.415 TIMING: 232240 CPU: 735.512, 0.00311457/step Wall: 735.512, 0.00311457/step, 0.231655 hours remaining, 237.539062 MB of memory in use. ENERGY: 232240 3975.3769 20778.1887 14767.5267 226.2320 -203068.7666 2904.3054 118.9106 0.0000 52347.5582 -107950.6681 300.8421 -160298.2263 -107577.8221 299.8674 79.6279 106.5759 764965.7769 23.6893 23.8663 PRESSURE: 232280 26.0128 159.354 17.0909 125.244 -66.8754 -11.9254 -43.6056 -50.2528 -39.7221 GPRESSURE: 232280 60.7375 183.857 -70.8728 56.3695 55.4192 -2.0838 74.6486 -53.3067 -103.104 PRESSAVG: 232280 29.338 9.78413 -86.0604 -19.8852 -11.3336 25.1679 -91.0699 -7.02042 -43.2154 GPRESSAVG: 232280 24.4749 0.0793017 -80.245 -24.5432 -19.1596 21.1982 -70.3523 -9.44468 -31.6431 TIMING: 232280 CPU: 735.636, 0.00309629/step Wall: 735.636, 0.00309629/step, 0.230261 hours remaining, 237.539062 MB of memory in use. ENERGY: 232280 3976.5055 20668.9363 14810.7891 249.5487 -202583.2750 2734.4541 124.2545 0.0000 52166.3946 -107852.3922 299.8010 -160018.7868 -107489.2824 299.9097 -26.8616 4.3508 766185.6984 -8.4036 -8.7759 LDB: ============= START OF LOAD BALANCING ============== 748.831 LDB: ============== END OF LOAD BALANCING =============== 748.831 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 748.833 PRESSURE: 232320 -114.067 -98.6983 143.225 -139.736 90.0015 -42.0909 49.7744 -90.8868 13.9102 GPRESSURE: 232320 -12.633 -2.40466 197.764 -55.1638 20.7334 -72.5964 11.3631 -5.85777 57.3468 PRESSAVG: 232320 -72.0137 184.008 62.6883 142.338 -52.385 -9.7928 -25.8821 -56.8711 1.94962 GPRESSAVG: 232320 -70.8637 178.092 68.7583 157.755 -49.9814 -0.416299 -36.3405 -55.7444 -0.849736 TIMING: 232320 CPU: 735.761, 0.0031294/step Wall: 735.761, 0.0031294/step, 0.232688 hours remaining, 237.597656 MB of memory in use. ENERGY: 232320 3979.4121 20643.9361 14781.1622 242.1656 -203230.2451 3223.7490 114.3496 0.0000 52336.3374 -107909.1331 300.7777 -160245.4705 -107547.2394 300.1442 -3.3851 21.8158 765163.3888 -40.8164 -40.5650 PRESSURE: 232360 -124.391 271.418 120.427 229.051 73.2454 82.2374 64.8922 48.6015 290.015 GPRESSURE: 232360 -201.231 162.023 169.28 61.9208 262.927 71.9615 -112.39 86.1883 280.543 PRESSAVG: 232360 88.8323 57.3774 124.817 22.6116 23.0787 74.6533 41.6828 35.3709 52.1283 GPRESSAVG: 232360 90.9935 60.4277 121.358 16.1154 19.8388 57.9106 41.811 34.9076 52.0931 TIMING: 232360 CPU: 735.885, 0.00308841/step Wall: 735.885, 0.0030884/step, 0.229606 hours remaining, 237.800781 MB of memory in use. ENERGY: 232360 4011.2926 20641.2967 14670.6340 243.7131 -202613.0626 2789.3648 109.3918 0.0000 52366.9095 -107780.4601 300.9533 -160147.3696 -107431.6813 301.3732 79.6234 114.0799 765647.2927 54.6798 54.3085 LDB: ============= START OF LOAD BALANCING ============== 749.142 LDB: Largest compute 6972 load 0.029543 is 15.1% of average load 0.195832 LDB: Average compute 0.004402 is 2.2% of average load 0.195832 LDB: TIME 749.146 LOAD: AVG 0.195832 MAX 0.214968 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.801 MB LDB: TIME 749.146 LOAD: AVG 0.195832 MAX 0.214968 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.801 MB LDB: TIME 749.146 LOAD: AVG 0.195832 MAX 0.214968 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.801 MB LDB: ============== END OF LOAD BALANCING =============== 749.148 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 749.153 PRESSURE: 232400 110.091 11.0606 -51.7665 -6.55764 36.0163 17.488 -23.7161 50.9083 90.2016 GPRESSURE: 232400 192.687 109.727 54.4302 -57.8922 13.4923 74.4035 98.9971 -85.6164 94.8435 PRESSAVG: 232400 -28.5733 7.81684 19.7049 -29.1552 13.5775 0.865184 3.42977 3.11988 8.81232 GPRESSAVG: 232400 -26.9766 5.93538 17.3882 -24.9804 18.9794 16.1841 -1.7205 4.10411 3.10578 TIMING: 232400 CPU: 736.02, 0.00338329/step Wall: 736.02, 0.00338329/step, 0.251491 hours remaining, 237.535156 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: 232400 4001.3696 20635.6883 14753.1341 250.3494 -202720.6210 2940.5986 107.4145 0.0000 52231.4791 -107800.5875 300.1750 -160032.0665 -107439.3769 300.6783 78.7698 100.3411 766768.1533 -2.0612 -1.6305 PRESSURE: 232440 274.458 35.8782 -58.131 80.7945 105.903 -46.369 -10.7194 -28.2821 -131.795 GPRESSURE: 232440 269.458 47.0301 -130.497 -105.874 91.9571 -8.26468 74.7594 -98.1884 -34.4065 PRESSAVG: 232440 29.2753 -30.0831 -116.318 -11.9997 -16.1097 69.158 -73.9836 108.828 29.8614 GPRESSAVG: 232440 29.4003 -14.0103 -125.177 -30.6615 -16.91 65.7957 -71.6912 104.413 32.4983 TIMING: 232440 CPU: 736.144, 0.00308836/step Wall: 736.144, 0.00308835/step, 0.229533 hours remaining, 237.605469 MB of memory in use. ENERGY: 232440 4132.8214 20618.9070 14780.8231 240.1797 -203128.1554 3145.8910 102.4177 0.0000 52286.0396 -107821.0759 300.4886 -160107.1156 -107460.4593 301.0086 82.8554 109.0030 765425.3112 14.3424 14.9962 PRESSURE: 232480 248.928 -340.225 168.404 -281.259 371.744 172.984 177.209 212.043 -102.918 GPRESSURE: 232480 275.617 -265.493 188.935 -89.5941 415.185 234.839 235.805 229.848 -98.2086 PRESSAVG: 232480 -12.15 -96.8663 17.4484 -46.2195 1.38295 15.5557 55.632 36.6158 -8.36787 GPRESSAVG: 232480 -8.13142 -106.98 18.63 -33.7103 -0.495702 17.7627 57.0411 45.6971 -11.0148 TIMING: 232480 CPU: 736.267, 0.00309492/step Wall: 736.267, 0.00309492/step, 0.229987 hours remaining, 237.605469 MB of memory in use. ENERGY: 232480 3981.3118 20600.3221 14771.2653 251.1161 -203062.1211 3037.4463 106.6844 0.0000 52441.3022 -107872.6728 301.3809 -160313.9750 -107501.6629 300.9997 172.5850 197.5311 765295.3033 -6.3783 -6.5473 PRESSURE: 232520 102.066 213.942 179.93 279.871 -113.567 -73.3034 127.596 -25.0335 -366.922 GPRESSURE: 232520 74.5737 121.233 230.214 219.873 -31.2447 -80.0072 38.7607 -29.3893 -340.237 PRESSAVG: 232520 56.7514 -129.374 47.3115 -59.5493 -31.5091 23.3292 24.7023 61.0774 20.8092 GPRESSAVG: 232520 52.197 -137.416 51.1233 -54.3081 -34.3605 19.4004 19.4904 62.5663 28.5814 TIMING: 232520 CPU: 736.392, 0.00310624/step Wall: 736.392, 0.00310624/step, 0.230793 hours remaining, 237.605469 MB of memory in use. ENERGY: 232520 4114.8691 20530.2629 14741.0883 252.5181 -202887.2533 3032.1374 107.1822 0.0000 52135.3126 -107973.8827 299.6224 -160109.1953 -107618.3477 300.4033 -126.1410 -98.9692 765326.2502 15.3505 15.4726 PRESSURE: 232560 -156.283 -66.1009 261.467 -45.2888 80.0141 -92.3638 187.451 -73.6607 -50.7376 GPRESSURE: 232560 6.09132 11.1627 390.201 76.4771 71.7955 -39.3714 159.305 -45.8338 -123.142 PRESSAVG: 232560 -42.4407 12.8504 88.7297 48.5556 -25.6198 -66.5174 19.7868 -32.513 -56.5827 GPRESSAVG: 232560 -43.0096 23.2315 93.9992 39.9018 -22.1055 -68.7074 12.7214 -23.3096 -59.1019 TIMING: 232560 CPU: 736.517, 0.00312616/step Wall: 736.517, 0.00312616/step, 0.232239 hours remaining, 237.605469 MB of memory in use. ENERGY: 232560 3987.7300 20535.6821 14724.3313 247.4460 -202977.5453 2899.1065 105.4839 0.0000 52359.0794 -108118.6863 300.9083 -160477.7656 -107753.1705 300.2606 -42.3354 -15.0851 765775.8437 -41.5478 -41.4057 PRESSURE: 232600 355.987 -20.0934 -15.8274 -36.8592 112.403 -397.187 -42.0861 -351.209 386.437 GPRESSURE: 232600 304.162 -72.0486 -66.6109 -26.4858 170.534 -331.381 26.7719 -300.827 441.417 PRESSAVG: 232600 -12.9247 24.6891 62.1661 31.2993 88.3295 30.7972 7.80477 61.89 37.1914 GPRESSAVG: 232600 -13.8916 18.9398 59.5915 40.8666 88.076 33.2839 16.6681 45.8185 35.8577 TIMING: 232600 CPU: 736.642, 0.0031204/step Wall: 736.642, 0.00312041/step, 0.231777 hours remaining, 237.605469 MB of memory in use. ENERGY: 232600 3949.5522 20589.2642 14695.0359 248.5384 -203438.5763 3394.0794 110.6429 0.0000 52265.1199 -108186.3435 300.3684 -160451.4634 -107822.3965 299.9756 284.9425 305.3708 763928.2904 37.5321 36.6807 PRESSURE: 232640 16.3728 202.081 -147.339 166.443 64.2398 36.6238 -130.165 49.9608 -135.074 GPRESSURE: 232640 64.2984 97.7055 -258.045 252.003 51.2412 44.5238 -1.16932 -60.4854 -94.0235 PRESSAVG: 232640 36.0525 72.1997 20.7601 43.1159 -97.1764 -73.9356 8.82046 -31.8061 -42.6366 GPRESSAVG: 232640 32.8757 68.0176 18.0179 32.5055 -97.8215 -76.7008 16.2809 -28.6709 -39.6194 TIMING: 232640 CPU: 736.766, 0.00311756/step Wall: 736.766, 0.00311756/step, 0.23153 hours remaining, 237.605469 MB of memory in use. ENERGY: 232640 4114.5248 20468.9039 14741.4499 242.3574 -202627.5315 2774.2652 111.9578 0.0000 51984.1608 -108189.9117 298.7537 -160174.0725 -107831.7056 299.9470 -18.1538 7.1720 765448.4433 -34.5869 -34.8551 PRESSURE: 232680 86.7505 45.2649 195.819 3.3677 -255.195 -101.412 234.51 -156.499 334.775 GPRESSURE: 232680 67.9423 67.7264 129.856 86.7613 -177.898 -90.4416 245.677 -173.666 355.665 PRESSAVG: 232680 74.2414 85.6753 4.05641 43.5594 -125.399 18.6157 37.339 -3.56002 15.9565 GPRESSAVG: 232680 75.3908 92.9619 5.30599 49.0622 -117.774 21.7656 27.5584 -8.95915 6.56439 TIMING: 232680 CPU: 736.891, 0.00310788/step Wall: 736.891, 0.00310788/step, 0.230778 hours remaining, 237.605469 MB of memory in use. ENERGY: 232680 3979.9754 20479.0058 14865.6905 253.7601 -202966.8579 2866.7872 116.5332 0.0000 52192.0162 -108213.0895 299.9482 -160405.1057 -107853.3454 299.1510 55.4434 81.9032 764913.3987 -11.7336 -11.9396 PRESSURE: 232720 -415.515 4.01116 -194.471 -48.5607 57.5131 -16.6719 -56.3124 -34.3257 138.292 GPRESSURE: 232720 -392.321 46.1228 -189.633 -197.937 116.651 -15.9237 59.7946 -126.693 137.402 PRESSAVG: 232720 37.3129 16.8035 -3.59342 -31.7686 16.5246 -28.1831 90.0111 -65.5156 -16.2381 GPRESSAVG: 232720 36.9631 23.1026 -3.46844 -41.0235 13.1114 -17.0215 101.59 -76.2093 -14.5328 TIMING: 232720 CPU: 737.016, 0.00313396/step Wall: 737.016, 0.00313397/step, 0.23268 hours remaining, 237.605469 MB of memory in use. ENERGY: 232720 4009.1142 20669.8626 14819.8650 251.4448 -202935.8262 2901.0555 118.6552 0.0000 51920.6816 -108245.1473 298.3889 -160165.8289 -107884.8532 299.2546 -73.2367 -46.0891 765986.7183 12.5332 11.8472 PRESSURE: 232760 235.083 41.6483 -94.1127 10.142 -128.584 -127.488 71.9602 -172.788 -116.35 GPRESSURE: 232760 306.024 90.3447 -93.6853 -2.88374 -116.9 -102.788 50.7464 -62.3814 -114.37 PRESSAVG: 232760 -17.4308 -28.4144 -85.2321 -73.0603 27.6371 -134.483 70.7207 -163.077 -7.2078 GPRESSAVG: 232760 -15.5093 -37.3644 -78.7223 -62.3465 24.1283 -147.107 60.9203 -142.115 -4.16774 TIMING: 232760 CPU: 737.141, 0.00313833/step Wall: 737.141, 0.00313832/step, 0.232968 hours remaining, 237.605469 MB of memory in use. ENERGY: 232760 4017.3818 20594.5814 14802.9501 234.1710 -202597.8330 2657.5201 100.8437 0.0000 52084.8659 -108105.5189 299.3324 -160190.3849 -107738.5637 299.1214 -3.2837 24.9181 766292.9190 0.9995 1.4838 PRESSURE: 232800 272.472 -55.2947 -4.29483 -39.4443 0.858389 0.81064 59.7243 -21.8967 -37.7493 GPRESSURE: 232800 292.165 -96.6659 -50.9285 -34.7315 13.9848 0.162369 197.381 24.9796 -11.5873 PRESSAVG: 232800 -39.2396 -19.2851 -40.1635 -27.4891 -10.6862 19.7605 78.1182 -17.5571 -25.7065 GPRESSAVG: 232800 -37.4713 -22.0479 -43.6199 -26.4791 -14.1589 19.4593 82.4749 -22.1469 -24.7077 TIMING: 232800 CPU: 737.265, 0.00309938/step Wall: 737.265, 0.00309938/step, 0.230043 hours remaining, 237.605469 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: 232800 3942.3448 20751.1432 14756.0362 238.9248 -202691.1719 2716.6001 104.0739 0.0000 52134.4315 -108047.6174 299.6173 -160182.0490 -107691.1025 299.2707 78.5270 98.1875 766691.0507 -25.2108 -25.4460 PRESSURE: 232840 -314.188 -148.755 -120.282 -82.7323 29.4197 66.0083 -106.273 87.9361 -40.7323 GPRESSURE: 232840 -358.993 -162.306 -156.527 -133.518 125.634 23.2493 -81.0137 45.5421 -18.4095 PRESSAVG: 232840 -134.026 -63.2034 5.72505 -17.274 124.234 -19.398 50.1796 -29.1838 11.315 GPRESSAVG: 232840 -133.298 -56.2278 5.64715 -22.5681 129.151 -16.6704 44.1153 -28 7.35372 TIMING: 232840 CPU: 737.39, 0.00310989/step Wall: 737.39, 0.00310989/step, 0.230788 hours remaining, 237.605469 MB of memory in use. ENERGY: 232840 4020.5264 20634.4142 14661.6009 251.1107 -202615.9711 2788.2823 118.6850 0.0000 52176.3240 -107965.0277 299.8581 -160141.3517 -107613.5714 300.3922 -108.5002 -83.9229 766011.1556 0.5077 1.0688 PRESSURE: 232880 139.257 -58.2794 47.7556 30.3019 123.033 -10.896 15.9556 66.091 -96.7897 GPRESSURE: 232880 117.116 -19.0309 26.8611 -139.067 184.51 -18.5563 -2.1403 122.426 -68.5352 PRESSAVG: 232880 -28.608 -90.3142 36.408 -15.4264 126.113 -40.9133 12.0752 25.9171 36.0771 GPRESSAVG: 232880 -31.8204 -87.5478 38.8599 -22.4003 128.31 -38.7466 16.322 19.2161 37.6912 TIMING: 232880 CPU: 737.515, 0.00311715/step Wall: 737.515, 0.00311715/step, 0.231293 hours remaining, 237.605469 MB of memory in use. ENERGY: 232880 3988.6768 20577.4268 14745.8430 236.4129 -202414.0711 2836.4312 114.7659 0.0000 51972.6586 -107941.8559 298.6876 -159914.5145 -107590.1568 300.3660 55.1670 77.6968 766242.0744 44.5273 44.7269 PRESSURE: 232920 -95.7605 4.1504 50.5196 109.152 -225.888 118.924 -17.0917 140.948 3.6345 GPRESSURE: 232920 46.4651 15.0558 119.932 -0.022651 -208.826 50.8012 42.7684 223.445 -86.6055 PRESSAVG: 232920 28.9695 -213.757 122.977 -107.699 -51.1232 63.9572 65.5944 119.419 -79.1872 GPRESSAVG: 232920 33.0122 -224.478 112.363 -96.7302 -57.382 56.5183 67.9909 124.318 -77.8505 TIMING: 232920 CPU: 737.639, 0.00312301/step Wall: 737.639, 0.00312301/step, 0.231692 hours remaining, 237.605469 MB of memory in use. ENERGY: 232920 3982.9039 20540.3080 14741.2534 258.6792 -202809.1150 2909.0194 107.3945 0.0000 52371.6181 -107897.9383 300.9804 -160269.5565 -107535.8848 300.7890 -106.0045 -82.9887 767009.0914 -33.7803 -34.0734 PRESSURE: 232960 157.755 86.1425 -47.9464 122.12 134.063 147.486 -62.1067 178.078 -145.988 GPRESSURE: 232960 106.523 65.5497 -115.365 173.535 246.028 60.0693 -30.0818 257.682 -115.635 PRESSAVG: 232960 -142.346 -23.7425 -7.63415 51.3412 23.7442 -6.04862 -49.0182 14.4141 70.8036 GPRESSAVG: 232960 -143.932 -18.8701 3.51469 43.7095 26.0117 0.287186 -50.0802 14.5855 72.1137 TIMING: 232960 CPU: 737.764, 0.0031158/step Wall: 737.764, 0.0031158/step, 0.231123 hours remaining, 237.605469 MB of memory in use. ENERGY: 232960 3930.3459 20492.9765 14774.3037 255.0652 -202594.7627 3025.5291 101.7873 0.0000 52092.4851 -107922.2699 299.3762 -160014.7550 -107560.0874 300.0784 48.6098 78.9718 766660.0600 -15.9326 -15.2690 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 233000 WRITING COORDINATES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 233000 -277.788 -162.816 -57.5585 -173.925 386.093 -83.8547 -53.2564 -81.6427 -27.7292 GPRESSURE: 233000 -230.993 -171.523 -40.1086 -161.097 374.181 -217.632 30.886 -85.6599 -16.7911 PRESSAVG: 233000 15.3161 -26.8685 180.342 -14.8208 32.2682 -30.7837 176.342 -13.46 -30.3691 GPRESSAVG: 233000 16.949 -22.7758 166.971 -5.68474 24.9724 -35.2845 167.537 -11.759 -26.7468 TIMING: 233000 CPU: 737.944, 0.00450877/step Wall: 737.944, 0.00450877/step, 0.3344 hours remaining, 237.605469 MB of memory in use. ENERGY: 233000 4038.6580 20604.4919 14697.0652 284.8813 -202858.9221 3004.9011 114.6372 0.0000 52106.8403 -108007.4472 299.4587 -160114.2875 -107649.4342 299.6876 26.8585 42.1323 766570.9106 5.7384 5.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 233000 PRESSURE: 233040 -12.486 360.247 46.9819 295.177 74.6882 166.059 106.315 175.335 -277.517 GPRESSURE: 233040 14.2164 408.001 109.786 269.437 146.45 59.1052 80.5468 156.532 -265.716 PRESSAVG: 233040 -124.575 -23.0114 74.2419 -66.8222 103.236 -135.033 106.257 -134.175 4.72517 GPRESSAVG: 233040 -127.932 -22.0816 87.1515 -71.8851 113.903 -136.039 114.226 -140.951 -0.903079 TIMING: 233040 CPU: 738.1, 0.00388669/step Wall: 738.1, 0.00388668/step, 0.288219 hours remaining, 237.605469 MB of memory in use. ENERGY: 233040 3999.7199 20643.7429 14738.2155 239.3015 -202701.5881 2993.8266 117.3142 0.0000 52005.8222 -107963.6454 298.8782 -159969.4676 -107610.0957 298.8174 -71.7716 -35.0165 766570.1445 -5.5380 -4.9774 PRESSURE: 233080 -132.801 -330.055 -107.797 -362.686 226.403 -75.9931 -93.3795 -40.5773 223.704 GPRESSURE: 233080 -113.826 -314.521 -159.121 -333.882 303.531 4.28167 -83.0982 -46.8654 198.426 PRESSAVG: 233080 -36.9524 -30.2411 29.3263 -80.0202 49.5518 -96.6951 73.8611 -87.749 -50.8714 GPRESSAVG: 233080 -42.0499 -25.2122 26.1785 -76.0192 51.9447 -90.6589 73.7993 -85.6797 -49.7501 TIMING: 233080 CPU: 738.225, 0.00311979/step Wall: 738.225, 0.00311979/step, 0.231315 hours remaining, 237.605469 MB of memory in use. ENERGY: 233080 3985.7074 20471.8179 14756.8984 245.5573 -202625.4581 2843.5268 112.1471 0.0000 52261.3019 -107948.5013 300.3464 -160209.8032 -107583.3625 299.9156 105.7684 129.3769 766806.3845 -12.7573 -13.2851 PRESSURE: 233120 111.982 410.087 42.3334 354.527 188.745 -114.085 54.5489 -56.5922 55.026 GPRESSURE: 233120 115.49 213.648 37.2064 263.767 236.249 -105.6 19.9297 -85.802 99.6167 PRESSAVG: 233120 -77.0621 -0.69578 100.591 -50.0455 68.0712 -195.737 102.83 -130.118 -4.2125 GPRESSAVG: 233120 -69.4854 -5.50541 102.19 -60.4533 63.2054 -201.334 92.0434 -120.586 -7.09833 TIMING: 233120 CPU: 738.348, 0.00309516/step Wall: 738.348, 0.00309516/step, 0.229455 hours remaining, 237.605469 MB of memory in use. ENERGY: 233120 4077.3583 20598.7809 14717.6855 248.2258 -202819.8183 3094.3780 110.7509 0.0000 52033.7131 -107938.9259 299.0385 -159972.6390 -107584.7968 299.6934 118.5844 150.4520 766767.9705 -4.4011 -4.4595 PRESSURE: 233160 236.178 -342.452 -20.5455 -318.298 403.297 11.9655 -39.6428 95.9664 21.6447 GPRESSURE: 233160 273.493 -304.088 7.80558 -194.186 366.79 -3.25246 -36.1818 158.168 79.1939 PRESSAVG: 233160 -119.587 -17.9189 23.7715 -34.6708 57.9936 -1.26908 26.1294 58.9386 103.061 GPRESSAVG: 233160 -123.629 -36.5748 17.8274 -20.9734 56.2287 -1.65159 30.6505 57.0565 109.376 TIMING: 233160 CPU: 738.472, 0.00309252/step Wall: 738.472, 0.00309252/step, 0.229224 hours remaining, 237.605469 MB of memory in use. ENERGY: 233160 4038.7637 20521.9169 14735.1259 238.3589 -202836.8836 3092.6685 99.3126 0.0000 52084.5750 -108026.1622 299.3308 -160110.7372 -107656.3690 298.9361 220.3731 239.8255 766246.3179 13.8223 13.9920 PRESSURE: 233200 78.7109 102.57 325.634 160.898 -65.7037 44.5554 287.133 177.324 -203.183 GPRESSURE: 233200 211.338 25.1638 274.092 32.4228 -152.979 -10.7776 310.953 108.19 -159.32 PRESSAVG: 233200 -62.7473 -14.8891 198.294 30.5695 101.804 -77.0756 174.026 30.0096 -78.9183 GPRESSAVG: 233200 -53.744 -3.0831 205.046 21.7092 98.3109 -78.3257 173.608 23.441 -84.0843 TIMING: 233200 CPU: 738.597, 0.00311279/step Wall: 738.597, 0.00311279/step, 0.230692 hours remaining, 237.605469 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: 233200 4074.7523 20622.3312 14723.2301 253.3763 -202510.1373 2673.9003 107.9407 0.0000 52005.8947 -108048.7119 298.8786 -160054.6065 -107680.0217 299.2996 -63.3921 -33.6535 766583.6639 -13.2872 -13.1725 PRESSURE: 233240 -164.947 -164.226 -40.0472 -99.2036 312.055 -114.36 -109.806 31.4335 -60.3267 GPRESSURE: 233240 -163.892 -178.809 -43.1717 -72.2183 266.854 -153.295 -34.1453 3.36151 53.1106 PRESSAVG: 233240 -99.3928 -74.8346 166.089 -1.68653 17.4599 -150.287 105.213 -7.234 -8.01437 GPRESSAVG: 233240 -101.706 -67.841 160.849 -3.61042 14.3214 -151.013 112.097 -1.97538 -2.21349 TIMING: 233240 CPU: 738.722, 0.00313126/step Wall: 738.722, 0.00313125/step, 0.232026 hours remaining, 237.605469 MB of memory in use. ENERGY: 233240 3958.3420 20672.3736 14675.2704 228.3187 -202680.3223 2853.2414 107.5165 0.0000 52106.6808 -108078.5788 299.4578 -160185.2596 -107718.7058 298.9467 28.9274 52.0240 766463.5308 -29.9824 -29.8659 PRESSURE: 233280 291.823 -61.4927 -39.252 -58.4845 48.9365 148.431 -16.9231 213.145 -115.178 GPRESSURE: 233280 280.188 -23.28 -96.5865 8.18817 140.737 119.739 -66.4136 173.831 -133.006 PRESSAVG: 233280 36.9871 -83.9796 96.725 -53.4347 -12.5892 -104.837 75.1792 12.9533 -31.2516 GPRESSAVG: 233280 34.1569 -80.8989 97.7988 -51.0845 -2.34196 -95.6507 64.2275 11.4504 -39.6527 TIMING: 233280 CPU: 738.847, 0.00311961/step Wall: 738.847, 0.00311961/step, 0.231129 hours remaining, 237.605469 MB of memory in use. ENERGY: 233280 4010.8906 20756.4014 14698.6583 247.7969 -203003.6571 3174.2085 113.2259 0.0000 52022.8727 -107979.6029 298.9762 -160002.4755 -107638.5675 299.5463 75.1940 95.9728 764794.3597 -2.2846 -2.6126 PRESSURE: 233320 59.8626 -109.166 -70.288 -141.738 222.928 68.1983 -36.462 5.68046 563.342 GPRESSURE: 233320 152.275 33.8772 -17.5373 -264.662 210.402 84.579 59.1093 96.6453 547.117 PRESSAVG: 233320 77.7323 -22.6117 -55.1017 -37.8512 -19.201 47.2597 -24.0105 42.7913 -30.3586 GPRESSAVG: 233320 76.086 -28.6236 -53.6763 -33.8429 -17.9343 37.9108 -13.0614 49.6924 -30.0564 TIMING: 233320 CPU: 738.97, 0.0030896/step Wall: 738.97, 0.0030896/step, 0.228871 hours remaining, 237.605469 MB of memory in use. ENERGY: 233320 3991.0112 20626.4424 14719.5714 248.8281 -202826.5413 2943.8060 107.5533 0.0000 52171.1169 -108018.2120 299.8281 -160189.3289 -107653.4275 299.9216 282.0444 303.2644 764747.7953 9.3909 9.3651 PRESSURE: 233360 -39.4187 -61.2564 -59.2255 -118.902 -102.059 35.9133 -18.2571 -96.854 31.7434 GPRESSURE: 233360 47.7714 113.822 -60.3727 -153.512 -103.224 -17.0701 7.6266 -72.7768 21.2856 PRESSAVG: 233360 -47.097 -77.5011 -51.827 -125.561 70.0571 27.7048 -14.1814 -68.3227 13.4742 GPRESSAVG: 233360 -44.7821 -71.9486 -51.4304 -123.556 64.2601 40.1854 -16.7071 -85.7319 16.7983 TIMING: 233360 CPU: 739.093, 0.00307585/step Wall: 739.093, 0.00307584/step, 0.227818 hours remaining, 237.605469 MB of memory in use. ENERGY: 233360 4071.5071 20584.3614 14680.1460 237.8924 -202574.1870 2660.6231 113.5576 0.0000 52151.8671 -108074.2322 299.7175 -160226.0994 -107717.0107 299.7239 -36.5782 -11.3889 766364.0734 12.1448 12.0921 PRESSURE: 233400 -223.741 73.0421 66.2284 -2.60204 258.338 96.8376 59.1014 -97.8041 -125.361 GPRESSURE: 233400 -218.891 -59.8471 28.7452 -44.0398 244.603 143.506 -17.8662 -197.135 -37.8464 PRESSAVG: 233400 -36.3182 -82.8321 -38.6686 -159.296 -12.1349 56.6062 -17.3528 -104.763 -70.1312 GPRESSAVG: 233400 -37.0991 -93.2303 -43.3155 -161.093 -13.6572 55.2396 -16.4081 -103.216 -67.3356 TIMING: 233400 CPU: 739.216, 0.00307854/step Wall: 739.216, 0.00307854/step, 0.227983 hours remaining, 237.605469 MB of memory in use. ENERGY: 233400 3975.3339 20679.1069 14690.2729 244.8056 -202397.9734 2606.3321 111.9410 0.0000 52041.8993 -108048.2816 299.0855 -160090.1809 -107690.4464 299.1140 -30.2544 -4.0448 767458.1820 -39.5281 -39.3640 PRESSURE: 233440 -17.2538 -41.9288 144.886 -43.5514 86.274 -234.54 64.6215 -407.766 152.972 GPRESSURE: 233440 25.311 25.9384 244.174 96.3537 133.53 -240.229 35.9924 -233.802 146.994 PRESSAVG: 233440 -6.99925 -44.9269 13.1568 -79.9519 123.22 61.5428 -24.8526 -138.568 3.19564 GPRESSAVG: 233440 -8.52 -33.4003 20.2695 -88.8345 125.75 48.4865 -28.4358 -117.686 1.22183 TIMING: 233440 CPU: 739.34, 0.00308097/step Wall: 739.34, 0.00308096/step, 0.228128 hours remaining, 237.605469 MB of memory in use. ENERGY: 233440 3968.9306 20459.4742 14743.0058 259.8517 -203030.7543 3133.2262 111.7132 0.0000 52225.3303 -108129.2225 300.1397 -160354.5527 -107765.6023 299.5485 73.9974 101.9451 766013.3395 39.8053 39.4840 PRESSURE: 233480 -147.658 -228.12 208.25 -186.814 -297.447 144.633 89.092 55.7251 4.1255 GPRESSURE: 233480 -120.874 -151.874 233.908 -203.054 -222.328 133.624 151.2 21.4719 -25.8927 PRESSAVG: 233480 -50.777 -20.9944 179.649 1.12176 36.2231 111.407 68.5206 -12.3705 31.5086 GPRESSAVG: 233480 -42.1327 -20.4512 181.096 11.0545 36.2816 119.108 61.6433 -30.4645 22.5008 TIMING: 233480 CPU: 739.464, 0.00309579/step Wall: 739.464, 0.00309579/step, 0.229192 hours remaining, 237.605469 MB of memory in use. ENERGY: 233480 3987.1258 20685.6838 14751.9816 244.3941 -202305.6784 2518.4451 109.8950 0.0000 51816.5520 -108191.6009 297.7904 -160008.1529 -107832.7896 299.0995 -146.9933 -123.0314 767628.8744 5.6516 5.5499 PRESSURE: 233520 -71.1507 114.1 126.442 187.147 90.0813 -63.3581 32.3963 -30.0913 82.3283 GPRESSURE: 233520 -63.2047 97.0823 85.8203 92.6831 179.443 -61.9513 -6.93361 8.29349 66.7863 PRESSAVG: 233520 -62.1819 -128.739 48.7216 -63.8593 -1.77819 74.3648 -63.1978 44.6211 -42.1696 GPRESSAVG: 233520 -69.783 -143.007 44.205 -71.7012 -4.45831 73.3703 -58.2477 55.3445 -32.3329 TIMING: 233520 CPU: 739.587, 0.00308104/step Wall: 739.587, 0.00308104/step, 0.228065 hours remaining, 237.605469 MB of memory in use. ENERGY: 233520 3959.0838 20480.7507 14737.7317 242.5526 -202480.0211 2633.8073 105.6972 0.0000 52217.0439 -108103.3539 300.0921 -160320.3978 -107742.7207 299.2378 33.7530 61.0082 767131.7913 -35.3766 -35.5247 PRESSURE: 233560 -81.1651 -140.355 -111.125 -63.1222 -159.476 72.1031 -128.614 130.199 175.152 GPRESSURE: 233560 -0.399967 -140.393 -109.74 -110.752 -170.896 40.2387 -1.08093 178.239 190.645 PRESSAVG: 233560 35.4661 -75.4112 -5.68921 1.59354 -6.63727 -21.3178 -57.6887 38.1098 59.2325 GPRESSAVG: 233560 38.3138 -68.951 -6.47778 1.59608 -5.87797 -19.7011 -55.1981 34.6835 56.2421 TIMING: 233560 CPU: 739.71, 0.00307962/step Wall: 739.71, 0.00307962/step, 0.227926 hours remaining, 237.605469 MB of memory in use. ENERGY: 233560 3997.8050 20515.8157 14700.3472 245.2919 -202917.7105 2961.4721 108.9286 0.0000 52302.0272 -108086.0228 300.5805 -160388.0500 -107718.8624 299.3999 -21.8298 6.4496 767050.0286 29.3538 29.5593 PRESSURE: 233600 -179.591 82.0132 -150.21 140.013 -206.97 70.0033 -118.391 88.236 62.2323 GPRESSURE: 233600 -251.895 184.375 -137.086 66.2492 -127.215 61.6836 -100.577 59.6525 111.971 PRESSAVG: 233600 68.6146 -40.3825 -79.3914 29.5898 50.7544 61.1357 -79.2782 106.734 -9.54529 GPRESSAVG: 233600 61.0147 -42.735 -75.351 31.9786 52.1996 64.4656 -81.1288 101.597 -4.66385 TIMING: 233600 CPU: 739.834, 0.00310314/step Wall: 739.834, 0.00310314/step, 0.229632 hours remaining, 237.605469 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: 233600 3976.2123 20650.2927 14699.8077 234.8860 -203041.6121 3079.7163 123.2753 0.0000 52055.7807 -108221.6410 299.1653 -160277.4217 -107857.3218 299.8024 -108.1094 -89.0465 766161.9902 36.6079 36.1835 PRESSURE: 233640 -412.866 2.0218 -65.7378 39.6789 -176.647 26.7903 -44.4987 37.1111 -402.924 GPRESSURE: 233640 -243.278 104.541 -8.49765 -53.3216 -193.034 3.50156 -77.651 27.1465 -477.407 PRESSAVG: 233640 -24.4569 26.359 15.6623 73.0476 54.5109 14.92 52.237 24.018 38.1868 GPRESSAVG: 233640 -19.8665 20.7816 11.9524 81.8117 52.0643 19.2699 56.8798 23.6145 35.7663 TIMING: 233640 CPU: 739.958, 0.003088/step Wall: 739.958, 0.003088/step, 0.228478 hours remaining, 237.605469 MB of memory in use. ENERGY: 233640 4054.5643 20500.3347 14706.4752 245.2375 -202869.0565 2796.6877 119.7155 0.0000 52173.2985 -108272.7432 299.8407 -160446.0417 -107907.1956 299.0624 -330.8119 -304.5730 765924.1631 22.7470 22.6547 PRESSURE: 233680 -340.597 171.088 -144.935 207.301 89.385 -145.888 -115.442 -94.9891 -592.179 GPRESSURE: 233680 -340.035 199.25 -158.876 130.87 90.4479 -76.7449 -36.2165 -52.707 -521.653 PRESSAVG: 233680 10.1075 21.9593 15.1193 50.855 -27.5022 -43.2463 30.3217 -9.80897 -50.9208 GPRESSAVG: 233680 7.86268 26.3661 14.9785 45.5458 -22.9806 -58.1013 26.8004 -2.84608 -53.4483 TIMING: 233680 CPU: 740.083, 0.00312742/step Wall: 740.083, 0.00312742/step, 0.23136 hours remaining, 237.605469 MB of memory in use. ENERGY: 233680 4005.6808 20554.0432 14690.7576 234.3136 -202519.4918 2572.2590 119.3237 0.0000 51963.9830 -108379.1308 298.6377 -160343.1138 -108004.2626 299.2225 -281.1302 -257.0801 766734.2121 -22.7718 -22.8554 PRESSURE: 233720 -51.3917 -92.6528 -199.601 -38.7608 -36.1202 -3.71822 -134.876 58.1952 113.179 GPRESSURE: 233720 21.5573 -91.7721 -252.737 91.3145 28.9389 -58.3525 -79.9297 72.9508 59.3377 PRESSAVG: 233720 -33.2945 -12.6154 -135.697 28.5172 10.7841 -62.8791 -87.8249 -17.0231 35.6339 GPRESSAVG: 233720 -29.7983 -17.4792 -135.068 34.2289 3.55241 -51.1315 -77.4976 -21.3232 39.5994 TIMING: 233720 CPU: 740.207, 0.00310983/step Wall: 740.207, 0.00310982/step, 0.230023 hours remaining, 237.605469 MB of memory in use. ENERGY: 233720 3989.4590 20508.5441 14719.6111 252.4088 -202788.0758 2782.5345 111.9988 0.0000 52128.8329 -108294.6867 299.5851 -160423.5196 -107915.5554 299.1033 8.5556 36.6113 765570.5072 4.3745 4.4511 PRESSURE: 233760 21.701 189.454 -35.1192 234.179 6.13782 144.454 2.81189 218.998 209.71 GPRESSURE: 233760 28.8289 156.086 33.6523 117.475 53.109 61.3618 -21.0808 189.707 233.135 PRESSAVG: 233760 -91.1234 -62.4837 -31.931 -7.48088 8.48128 -46.5157 25.1873 25.2317 39.5671 GPRESSAVG: 233760 -91.4691 -57.7142 -30.3973 -24.5806 10.3224 -54.4243 13.8445 28.251 38.6216 TIMING: 233760 CPU: 740.331, 0.00309585/step Wall: 740.331, 0.00309585/step, 0.228956 hours remaining, 237.605469 MB of memory in use. ENERGY: 233760 4015.5152 20403.7461 14704.6128 223.4013 -203012.3049 3085.2136 123.8139 0.0000 52220.7863 -108235.2157 300.1136 -160456.0020 -107866.0848 299.1961 79.1829 105.0245 764975.7595 -14.3583 -14.1750 PRESSURE: 233800 -113.469 -149.557 245.366 -117.089 -92.148 23.7023 249.809 28.3988 -361.515 GPRESSURE: 233800 -87.3147 -95.0696 298.892 -113.73 -32.3127 125.895 195.988 -88.9169 -366.817 PRESSAVG: 233800 36.364 -91.0712 64.9107 -53.9717 159.123 -14.2417 80.9589 29.3048 20.6375 GPRESSAVG: 233800 37.6877 -95.2976 74.259 -44.2809 159.788 -5.93617 82.5553 30.4853 17.2266 TIMING: 233800 CPU: 740.455, 0.00310117/step Wall: 740.455, 0.00310117/step, 0.229314 hours remaining, 237.605469 MB of memory in use. ENERGY: 233800 4083.4482 20498.1151 14772.5196 245.6230 -203090.1709 3023.4980 122.8836 0.0000 52166.7833 -108177.3001 299.8032 -160344.0834 -107807.1127 299.0559 -189.0442 -162.1481 764967.2489 72.0414 71.5674 PRESSURE: 233840 -129.678 30.1992 -39.6599 56.6113 -13.6932 85.2356 -94.0713 27.04 -209.09 GPRESSURE: 233840 -99.9308 -64.7276 14.369 146.554 -2.19862 24.4551 -89.7807 -54.2035 -158.172 PRESSAVG: 233840 -121.432 -230.307 -26.3437 -192.639 98.1286 -52.5954 -62.4489 -85.5862 -29.9357 GPRESSAVG: 233840 -122.168 -226.958 -32.9986 -187.713 103.497 -62.6425 -64.1079 -82.7035 -33.4722 TIMING: 233840 CPU: 740.579, 0.00309558/step Wall: 740.579, 0.00309559/step, 0.228867 hours remaining, 237.605469 MB of memory in use. ENERGY: 233840 4067.5708 20555.3787 14776.3994 236.9518 -202679.3102 2848.0481 120.7507 0.0000 51781.9393 -108292.2716 297.5915 -160074.2108 -107932.1842 298.7233 -117.4871 -86.7672 765347.0856 -17.7464 -17.3812 PRESSURE: 233880 -81.542 -183.582 -77.8691 -162.152 -500.024 132.85 -201.512 84.0051 -241.645 GPRESSURE: 233880 -17.2234 -163.086 -51.5396 -45.142 -522.402 168.862 -220.487 198.889 -200.533 PRESSAVG: 233880 -44.1135 -126.035 27.4681 -115.631 -74.1701 185.594 -54.8567 118.03 84.4146 GPRESSAVG: 233880 -41.2636 -125.664 31.2056 -112.084 -83.9124 188.808 -57.6602 120.687 89.9862 TIMING: 233880 CPU: 740.703, 0.00309606/step Wall: 740.703, 0.00309606/step, 0.228868 hours remaining, 237.605469 MB of memory in use. ENERGY: 233880 4098.2239 20519.4450 14723.2790 263.2204 -202741.9998 2710.9313 115.4400 0.0000 51994.1753 -108317.2849 298.8112 -160311.4602 -107948.2434 298.7647 -274.4037 -246.7196 765730.3825 -11.2897 -11.7299 PRESSURE: 233920 230.961 135.739 -3.26844 152.744 -44.924 250.352 -98.6679 253.524 -426.165 GPRESSURE: 233920 253.635 30.9702 15.7948 -87.7564 -18.2259 256.855 -91.8313 159.15 -403.51 PRESSAVG: 233920 -10.5622 11.0882 -1.38855 28.4705 39.1949 71.2427 -111.061 54.9279 -64.7947 GPRESSAVG: 233920 -15.5017 15.1723 -4.05101 16.835 43.424 78.2071 -107.093 45.6221 -65.5666 TIMING: 233920 CPU: 740.827, 0.00311509/step Wall: 740.827, 0.00311509/step, 0.23024 hours remaining, 237.605469 MB of memory in use. ENERGY: 233920 4004.1970 20569.6091 14736.5992 242.8244 -202932.7733 2885.6747 101.8072 0.0000 52102.1340 -108289.9277 299.4317 -160392.0617 -107931.3800 300.2000 -80.0427 -56.0334 764839.8654 -12.0540 -12.5481 PRESSURE: 233960 -354.351 -38.1998 260.832 -33.526 -138.305 -189.076 222.796 -195.356 -483.631 GPRESSURE: 233960 -290.179 -17.4006 188.913 59.878 -118.308 -159.415 212.539 -238.007 -481.316 PRESSAVG: 233960 40.695 35.8243 2.63188 45.6604 -29.7323 -41.5324 -69.4887 -43.9723 19.5591 GPRESSAVG: 233960 40.3378 25.953 1.73237 48.8507 -24.289 -48.4902 -64.9854 -43.5371 15.0505 TIMING: 233960 CPU: 740.952, 0.00310715/step Wall: 740.952, 0.00310715/step, 0.229618 hours remaining, 237.605469 MB of memory in use. ENERGY: 233960 4013.2728 20528.6243 14702.9062 231.8317 -202574.5874 2565.5614 115.3352 0.0000 52120.9147 -108296.1411 299.5396 -160417.0558 -107929.4176 299.7952 -325.4289 -296.6012 765460.1096 10.1739 10.3664 PRESSURE: 234000 -279.319 161.554 162.681 199.394 -202.68 27.3927 170.525 46.4989 165.485 GPRESSURE: 234000 -314.172 122.093 132.937 132.767 -186.41 -16.9965 96.3312 89.874 249.939 PRESSAVG: 234000 -91.7571 116.272 10.1937 141.988 -35 45.1717 -1.53469 55.6934 12.0201 GPRESSAVG: 234000 -99.6053 121.493 13.7355 138.666 -35.3172 52.3983 -0.502769 56.0158 18.3565 TIMING: 234000 CPU: 741.08, 0.00320647/step Wall: 741.08, 0.00320647/step, 0.236922 hours remaining, 237.605469 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: 234000 3964.0196 20520.5874 14754.9021 250.6961 -202891.1072 2893.1453 111.7044 0.0000 52238.8308 -108157.2216 300.2173 -160396.0524 -107784.6914 299.4405 -105.5047 -83.5475 765770.7147 -38.2456 -38.8553 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 -159.516 -97.9625 -287.937 -77.4875 25.081 19.6067 -197.288 104.089 87.68 GPRESSURE: 234040 -97.5153 -158.325 -269.298 44.747 61.3817 68.2475 -82.7162 146.455 84.5627 PRESSAVG: 234040 -126.931 -21.5584 40.9969 5.35314 130.148 -84.6513 87.5641 -21.9033 70.1044 GPRESSAVG: 234040 -123.395 -23.9129 42.4011 10.3544 127.987 -88.1939 81.0822 -24.1965 69.5042 TIMING: 234040 CPU: 741.3, 0.00549248/step Wall: 741.3, 0.00549248/step, 0.405773 hours remaining, 237.605469 MB of memory in use. ENERGY: 234040 3933.4923 20492.5567 14691.4464 218.6992 -202869.7749 2963.7904 110.4382 0.0000 52205.8687 -108253.4830 300.0278 -160459.3517 -107885.4414 299.8461 -15.5851 16.1431 765083.3293 24.4404 24.6987 PRESSURE: 234080 -247.853 -53.5368 -60.0714 -23.8797 -88.8477 165.463 46.1225 258.514 74.501 GPRESSURE: 234080 -276.055 -32.0408 -83.3072 75.3711 55.1371 186.98 165.685 151.325 26.4402 PRESSAVG: 234080 68.3706 -36.2764 -137.129 -14.3874 14.4045 -56.3711 -25.3517 40.5481 -55.734 GPRESSAVG: 234080 66.2882 -31.5245 -141.279 -12.4764 13.3101 -59.6833 -20.1416 31.9209 -51.7617 TIMING: 234080 CPU: 741.425, 0.00312924/step Wall: 741.425, 0.00312924/step, 0.231147 hours remaining, 237.605469 MB of memory in use. ENERGY: 234080 3954.4522 20586.1951 14752.7000 259.3092 -202872.3042 2831.0632 115.4836 0.0000 52181.8571 -108191.2439 299.8898 -160373.1009 -107822.5671 299.1839 -87.3998 -64.8258 766267.2222 9.0137 9.2789 PRESSURE: 234120 2.60215 86.7998 15.6805 113.549 163.456 -88.6428 89.9968 22.4448 161.589 GPRESSURE: 234120 130.477 97.3485 -34.4586 109.773 19.9243 -79.8027 42.1786 30.7875 266.092 PRESSAVG: 234120 -106.732 -4.89256 25.9867 24.1923 26.1195 45.0917 107.463 143.696 34.762 GPRESSAVG: 234120 -97.7831 -7.74831 21.9569 20.1866 18.3034 43.5063 107.329 155.521 32.7057 TIMING: 234120 CPU: 741.548, 0.0030932/step Wall: 741.548, 0.00309321/step, 0.22845 hours remaining, 237.605469 MB of memory in use. ENERGY: 234120 3978.3082 20672.4281 14777.1297 228.6973 -203450.2351 3340.6408 106.4846 0.0000 52136.0595 -108210.4870 299.6267 -160346.5465 -107838.7219 298.8968 109.2158 138.8308 765432.3895 -15.2836 -15.5913 PRESSURE: 234160 -163.701 -72.3015 -188.289 -34.7436 317.733 41.3639 -103.682 112.047 -185.352 GPRESSURE: 234160 -185.432 -83.7471 -187.698 -152.283 355.418 -57.6175 15.8153 76.1892 -134.17 PRESSAVG: 234160 -39.0192 -124.433 -88.639 -85.91 132.706 -102.459 -8.12902 -8.34561 27.479 GPRESSAVG: 234160 -48.3097 -125.17 -92.6724 -89.3691 139.337 -105.631 -5.07805 -7.15415 30.8161 TIMING: 234160 CPU: 741.673, 0.00311153/step Wall: 741.673, 0.00311153/step, 0.229769 hours remaining, 237.605469 MB of memory in use. ENERGY: 234160 4005.6731 20601.8572 14752.8525 270.0699 -202728.2357 2876.0217 105.0394 0.0000 51904.4055 -108212.3164 298.2953 -160116.7220 -107845.1388 299.3573 -10.4399 11.9387 765839.6420 40.3886 40.6146 PRESSURE: 234200 -172.804 -189.189 -17.8887 -175.836 -325.819 52.8055 31.7 46.4747 -693.504 GPRESSURE: 234200 -114.56 -98.1496 -1.66851 -110.038 -321.291 85.9861 -45.3875 76.6978 -675.046 PRESSAVG: 234200 -118.799 -171.471 -104.932 -150.589 93.8341 42.7373 -24.5945 70.8361 -140.434 GPRESSAVG: 234200 -113.88 -164.614 -96.3024 -143.562 95.331 39.528 -29.9649 74.2134 -145.096 TIMING: 234200 CPU: 741.798, 0.00312866/step Wall: 741.798, 0.00312866/step, 0.230999 hours remaining, 237.605469 MB of memory in use. ENERGY: 234200 3965.4846 20608.3511 14783.5232 251.3745 -202678.6049 2528.4851 109.4229 0.0000 52249.1325 -108182.8311 300.2765 -160431.9635 -107815.7266 298.8780 -397.3756 -370.2989 765777.4570 -55.1330 -54.5484 PRESSURE: 234240 -54.5403 -125.177 211.664 -116.623 -374.275 116.25 137.919 73.1263 36.9844 GPRESSURE: 234240 -61.2558 -93.0832 196.953 -10.9639 -225.942 121.361 103.008 46.4499 -25.0926 PRESSAVG: 234240 -15.5052 -118.663 20.9183 -109.444 43.9603 40.0125 0.134177 19.2862 -31.3611 GPRESSAVG: 234240 -24.2545 -120.645 5.87555 -110.585 50.7331 45.1993 2.50304 14.3841 -30.9161 TIMING: 234240 CPU: 741.922, 0.00308827/step Wall: 741.922, 0.00308827/step, 0.227983 hours remaining, 237.605469 MB of memory in use. ENERGY: 234240 4058.0641 20484.3248 14788.2867 242.4605 -203295.3546 3181.0525 114.4269 0.0000 52321.7513 -108104.9879 300.6938 -160426.7391 -107744.1379 299.5039 -130.6102 -104.0969 764966.5237 -0.9687 -1.4792 PRESSURE: 234280 -182.961 100.436 48.5282 91.6858 -194.642 79.9725 -41.0858 80.1339 264.809 GPRESSURE: 234280 -68.2803 11.2667 43.1869 157.021 -157.806 86.8099 5.17951 170.759 197.359 PRESSAVG: 234280 94.6724 -34.5092 26.1111 -37.8414 -42.5192 3.66358 -53.4842 -25.9476 103.822 GPRESSAVG: 234280 105.737 -38.5434 38.8249 -38.7624 -53.0097 -1.75377 -57.171 -15.23 103.62 TIMING: 234280 CPU: 742.046, 0.00312241/step Wall: 742.046, 0.00312241/step, 0.230468 hours remaining, 237.605469 MB of memory in use. ENERGY: 234280 4058.9816 20472.0578 14771.9883 247.1262 -203206.9968 3220.0467 117.0494 0.0000 52367.0961 -107952.6508 300.9544 -160319.7469 -107595.7185 300.4146 -37.5979 -9.5758 765009.1658 51.9918 52.1158 PRESSURE: 234320 110.666 62.8955 -102.351 62.8281 127.074 115.601 -175.478 133.771 -422.268 GPRESSURE: 234320 50.5773 173.749 -154.923 74.2728 207.343 138.1 -64.467 101.766 -360.742 PRESSAVG: 234320 -32.4083 -62.635 13.6788 -60.9398 -36.0589 -6.84939 -80.3899 4.2283 33.8702 GPRESSAVG: 234320 -39.4227 -61.9085 5.30302 -61.0487 -31.6186 2.1446 -71.9884 -6.37117 36.8473 TIMING: 234320 CPU: 742.17, 0.00309343/step Wall: 742.17, 0.00309343/step, 0.228295 hours remaining, 237.605469 MB of memory in use. ENERGY: 234320 4070.7390 20675.5912 14741.5845 234.7860 -203027.4421 3034.5960 114.2030 0.0000 52128.2072 -108027.7351 299.5815 -160155.9423 -107665.5688 300.4955 -61.5092 -34.2739 765729.6639 -11.5323 -11.3980 PRESSURE: 234360 -309.92 -58.1335 -41.815 -96.5454 -423.976 283.04 -70.3665 274.613 -2.146 GPRESSURE: 234360 -282.478 -66.6788 -17.6786 -122.049 -374.519 299.363 -88.1641 204.615 24.9893 PRESSAVG: 234360 -25.6328 -38.8365 -0.133615 -64.7625 84.4364 68.8804 -48.2062 83.5076 8.42647 GPRESSAVG: 234360 -25.182 -42.8271 1.55465 -57.4856 82.2083 65.682 -61.522 81.7365 9.05833 TIMING: 234360 CPU: 742.293, 0.00307376/step Wall: 742.293, 0.00307376/step, 0.226809 hours remaining, 237.605469 MB of memory in use. ENERGY: 234360 4007.0689 20634.1531 14737.6533 250.8690 -202998.0754 2968.2094 116.0468 0.0000 52238.5631 -108045.5119 300.2157 -160284.0750 -107681.5938 300.3027 -245.3475 -210.6693 766044.3943 22.4100 22.0282 PRESSURE: 234400 15.4647 237.35 8.76171 156.877 284.815 13.196 -20.0677 19.2751 -71.1921 GPRESSURE: 234400 20.3163 207.02 26.3582 110.896 337.989 59.2864 -47.6113 30.311 -35.6963 PRESSAVG: 234400 78.6699 -23.3681 76.8065 -78.8627 28.6756 -4.10502 44.6026 -10.9163 -32.9155 GPRESSAVG: 234400 81.8387 -16.2148 86.1993 -88.4327 31.0925 -2.676 46.8001 -16.0324 -36.6562 TIMING: 234400 CPU: 742.417, 0.00309179/step Wall: 742.417, 0.00309179/step, 0.228105 hours remaining, 237.605469 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: 234400 3969.4406 20446.6268 14722.8674 233.5272 -202549.6951 2769.9298 112.0060 0.0000 52281.3842 -108013.9131 300.4618 -160295.2973 -107651.0851 300.4550 76.3624 107.5362 765916.3108 24.8100 25.4250 PRESSURE: 234440 67.744 249.921 -31.9374 153.593 238.602 312.283 36.6965 296.894 -361.064 GPRESSURE: 234440 119.391 63.4097 -85.5852 154.36 230.98 267.616 -48.0922 130.813 -347.37 PRESSAVG: 234440 2.53332 94.7117 -87.9064 -0.82793 47.2356 36.8478 -64.6097 28.5476 33.4826 GPRESSAVG: 234440 2.85053 91.6465 -98.1236 -0.685365 42.0209 35.1096 -55.8679 27.4302 36.9594 TIMING: 234440 CPU: 742.54, 0.00308903/step Wall: 742.54, 0.00308903/step, 0.227867 hours remaining, 237.605469 MB of memory in use. ENERGY: 234440 3992.0555 20618.8439 14749.7122 269.9958 -202819.3158 2811.1259 118.8464 0.0000 52113.7799 -108144.9562 299.4986 -160258.7360 -107773.6435 300.1647 -18.2394 1.0006 766320.3989 27.7505 27.2769 PRESSURE: 234480 51.8064 -150.552 25.8201 -238.652 -169.483 43.8444 121.64 20.6077 -132.592 GPRESSURE: 234480 99.8733 -119.027 11.2694 -127.481 -36.2461 160.6 143.337 6.24723 -199.475 PRESSAVG: 234480 -13.5028 41.346 -28.5129 -62.5121 10.077 62.9823 55.2605 49.9724 -32.5391 GPRESSAVG: 234480 -15.0976 46.3919 -19.7371 -51.8138 13.463 55.301 49.8902 65.3293 -32.5777 TIMING: 234480 CPU: 742.663, 0.00307826/step Wall: 742.663, 0.00307827/step, 0.227039 hours remaining, 237.605469 MB of memory in use. ENERGY: 234480 4027.8685 20494.2328 14732.2919 249.3083 -202731.3014 2857.7996 110.1313 0.0000 52082.6896 -108176.9793 299.3199 -160259.6689 -107806.2610 299.2811 -83.4228 -45.2828 766180.8246 -11.9883 -11.4041 PRESSURE: 234520 -164.335 29.2175 65.2467 -27.297 303.866 156.376 122.782 137.607 -364.548 GPRESSURE: 234520 -174.906 40.9294 107.862 -42.5162 319.453 60.873 74.9297 129.647 -301.734 PRESSAVG: 234520 -83.5567 35.968 49.94 -36.5574 110.773 5.61981 134.807 -19.1877 14.5563 GPRESSAVG: 234520 -82.2725 29.2167 40.4499 -49.4529 108.351 7.58457 120.59 -22.9705 14.3218 TIMING: 234520 CPU: 742.788, 0.00310749/step Wall: 742.788, 0.00310749/step, 0.22916 hours remaining, 237.605469 MB of memory in use. ENERGY: 234520 3906.7929 20688.9769 14652.9934 250.3261 -203067.6365 3092.5580 100.1224 0.0000 52246.4002 -108129.4667 300.2608 -160375.8669 -107767.5237 299.9049 -75.0056 -52.3959 765378.6459 13.9243 13.4667 PRESSURE: 234560 -270.784 -68.077 83.3471 -91.4304 32.3844 -7.83196 39.6726 -43.6516 -389.113 GPRESSURE: 234560 -233.05 14.6788 112.107 -15.4124 46.5094 81.5937 201.061 -111.068 -343.72 PRESSAVG: 234560 -53.0892 -58.6217 -59.6568 -95.1645 -1.3017 -24.6751 -54.9051 -54.5088 -32.4134 GPRESSAVG: 234560 -50.9438 -52.5125 -51.3194 -93.611 0.907674 -12.2697 -42.5409 -54.4442 -35.2515 TIMING: 234560 CPU: 742.911, 0.00307823/step Wall: 742.911, 0.00307823/step, 0.226968 hours remaining, 237.605469 MB of memory in use. ENERGY: 234560 4039.9336 20599.4377 14831.2571 261.8386 -203238.7209 3125.2556 118.4822 0.0000 52082.8920 -108179.6240 299.3211 -160262.5159 -107811.1354 299.7430 -209.1708 -176.7536 766197.7995 -28.9348 -28.4292 PRESSURE: 234600 508.623 -280.591 401.845 -263.931 336.426 115.446 212.51 93.1922 392.562 GPRESSURE: 234600 454.445 -303.321 338.841 -323.608 449.31 105.433 151.612 76.1889 401.144 PRESSAVG: 234600 79.474 47.5384 52.8435 56.6753 -68.9688 67.3272 -63.4204 38.2435 -30.4203 GPRESSAVG: 234600 78.1043 40.7702 49.6744 56.7713 -74.3841 56.4412 -53.2163 39.553 -24.4717 TIMING: 234600 CPU: 743.034, 0.00308316/step Wall: 743.034, 0.00308316/step, 0.227298 hours remaining, 237.605469 MB of memory in use. ENERGY: 234600 3918.9263 20625.6390 14757.5977 244.8753 -203736.8407 3541.7153 124.2066 0.0000 52291.3429 -108232.5378 300.5191 -160523.8807 -107867.0043 299.7477 412.5370 434.9661 764264.5393 -6.6384 -6.9172 PRESSURE: 234640 -134.369 128.78 -65.5823 146.588 85.9041 37.4063 -227.776 26.5583 35.0675 GPRESSURE: 234640 -7.05979 219.424 -36.2792 196.922 57.0266 67.9104 -164.882 120.929 9.45648 PRESSAVG: 234640 28.6801 8.14389 187.563 28.0805 -156.303 59.9114 -4.12378 34.5599 69.7224 GPRESSAVG: 234640 35.8764 8.26822 191.34 40.4289 -155.66 65.8702 -12.5272 30.6929 63.1731 TIMING: 234640 CPU: 743.159, 0.00311625/step Wall: 743.159, 0.00311625/step, 0.229702 hours remaining, 237.605469 MB of memory in use. ENERGY: 234640 4036.3065 20426.0154 14738.0241 243.6733 -203357.9467 3342.7904 127.8714 0.0000 52274.6717 -108168.5939 300.4233 -160443.2656 -107799.0416 299.9066 -4.4658 19.8078 764989.7541 -19.3003 -18.8703 PRESSURE: 234680 -192.075 181.426 24.1364 200.494 -392.625 52.4479 -7.30006 101.584 37.9538 GPRESSURE: 234680 -251.613 137.895 51.7766 54.6677 -272.477 92.0408 -120.309 99.7904 53.27 PRESSAVG: 234680 36.8393 -37.9229 91.9515 -24.0737 15.3882 98.802 -8.31765 112.925 23.1384 GPRESSAVG: 234680 27.93 -33.0817 88.0328 -39.3571 18.8517 91.0943 -15.3606 116.539 28.6667 TIMING: 234680 CPU: 743.283, 0.00310981/step Wall: 743.283, 0.00310981/step, 0.229193 hours remaining, 237.605469 MB of memory in use. ENERGY: 234680 4023.4651 20653.5789 14692.1946 248.0199 -203117.2159 2922.1710 113.3196 0.0000 52345.4964 -108118.9705 300.8303 -160464.4669 -107745.3950 300.3253 -182.2485 -156.9402 765140.9251 25.1220 25.1494 PRESSURE: 234720 -237.04 -256.5 -121.789 -263.532 -312.886 91.6076 -95.9398 198.448 -182.54 GPRESSURE: 234720 -138.17 -295.02 -102.901 -255.518 -287.39 78.2949 -139.805 155.72 -205.15 PRESSAVG: 234720 120.486 -70.1044 -64.3529 -59.3746 -55.6354 151.509 -61.9408 233.216 8.55708 GPRESSAVG: 234720 122.026 -69.7323 -67.2478 -55.0594 -50.9372 150.836 -58.1333 228.844 4.06788 TIMING: 234720 CPU: 743.407, 0.00308183/step Wall: 743.407, 0.00308183/step, 0.227097 hours remaining, 237.605469 MB of memory in use. ENERGY: 234720 3953.3638 20564.5799 14716.6282 260.5647 -202707.0332 2491.3339 110.3547 0.0000 52433.0288 -108177.1792 301.3333 -160610.2079 -107810.2735 300.2977 -244.1555 -210.2366 766209.1431 24.4692 25.0521 PRESSURE: 234760 6.14478 -43.8737 -69.3747 -79.1604 172.62 -196.864 -11.5026 -74.5009 -64.0287 GPRESSURE: 234760 28.1934 -44.9329 25.8763 -137.156 182.625 -202.305 -54.9942 -58.1184 -16.825 PRESSAVG: 234760 -67.5199 -37.7377 23.4891 -66.0949 -6.80832 -101.279 59.8685 26.9112 -6.62207 GPRESSAVG: 234760 -61.9623 -30.8263 23.5234 -67.4268 -11.8791 -92.7815 67.9396 30.2323 -7.13108 TIMING: 234760 CPU: 743.53, 0.00309526/step Wall: 743.53, 0.00309527/step, 0.228052 hours remaining, 237.605469 MB of memory in use. ENERGY: 234760 4006.5781 20618.8657 14806.2000 249.7722 -202663.1647 2749.0579 106.7473 0.0000 51906.4313 -108219.5122 298.3070 -160125.9435 -107853.4200 299.4654 38.2453 64.6645 766933.1723 -26.9834 -26.9908 PRESSURE: 234800 59.2276 -44.3334 32.2626 -58.7692 -110.358 68.3866 66.7613 139.779 209.895 GPRESSURE: 234800 98.9231 -41.1126 -51.3465 -37.0046 -35.8399 66.2883 90.1976 120.528 159.076 PRESSAVG: 234800 -19.8264 -15.9595 -34.7656 -41.3887 -43.7216 16.5888 20.7076 115.798 -36.8986 GPRESSAVG: 234800 -19.341 -29.8671 -38.629 -36.6373 -42.3818 11.8585 18.0543 117.013 -37.3778 TIMING: 234800 CPU: 743.654, 0.00310141/step Wall: 743.654, 0.00310141/step, 0.228471 hours remaining, 237.605469 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: 234800 3943.6843 20536.7335 14755.6953 261.1407 -203233.4350 3105.7386 113.4157 0.0000 52291.8696 -108225.1573 300.5221 -160517.0269 -107861.8663 299.9975 52.9213 74.0530 765744.1436 -33.4822 -33.0335 PRESSURE: 234840 -201.181 152.397 -36.6144 117.475 -62.2847 -38.5307 -6.99652 23.4946 -136.953 GPRESSURE: 234840 -163.613 188.217 -15.814 16.1635 -20.6526 -37.9462 45.768 -19.2379 -136.797 PRESSAVG: 234840 48.8101 -69.9522 -29.3064 -88.6764 41.4547 79.4852 -6.61172 148.156 -33.1419 GPRESSAVG: 234840 40.7218 -55.8959 -18.7575 -94.5206 43.9258 84.9525 -12.446 144.359 -27.7556 TIMING: 234840 CPU: 743.777, 0.00307419/step Wall: 743.777, 0.00307419/step, 0.226431 hours remaining, 237.605469 MB of memory in use. ENERGY: 234840 3973.1159 20415.2557 14771.4608 230.2640 -202894.1076 3015.5598 111.7647 0.0000 52159.0010 -108217.6857 299.7585 -160376.6867 -107860.0629 299.6398 -133.4728 -107.0207 766362.9933 19.0410 18.9640 PRESSURE: 234880 -210.183 -189.407 -29.2284 -235.311 -162.22 103.698 -12.3675 115.071 -10.0589 GPRESSURE: 234880 -225.663 -111.532 23.5884 -237.915 -118.745 40.2481 -65.4029 22.5534 45.4089 PRESSAVG: 234880 -21.9984 -73.0663 -40.9998 -121.111 -38.6051 134.151 -13.1468 168.84 34.2151 GPRESSAVG: 234880 -16.9852 -79.6558 -54.0391 -122.687 -44.0449 130.686 -13.2291 163.424 33.9908 TIMING: 234880 CPU: 743.9, 0.00306347/step Wall: 743.9, 0.00306347/step, 0.225608 hours remaining, 237.605469 MB of memory in use. ENERGY: 234880 3958.6681 20604.0616 14660.9237 223.0479 -203440.7636 3327.1751 107.8267 0.0000 52302.0233 -108257.0372 300.5804 -160559.0605 -107889.0944 299.7137 -127.4873 -99.6662 765396.5179 -8.7961 -9.0131 PRESSURE: 234920 153.391 8.32996 85.7 -32.6391 375.272 -165.727 131.656 -139.471 -42.0314 GPRESSURE: 234920 227.949 -30.1917 -15.4489 61.5852 397.107 -169.215 116.696 -301.431 -61.2683 PRESSAVG: 234920 35.7682 -26.8007 -68.2174 -67.1677 -25.3758 -57.702 -35.2089 -40.234 31.3017 GPRESSAVG: 234920 31.5802 -23.6339 -68.9024 -57.2484 -17.6023 -54.5078 -28.6307 -37.9392 25.7525 TIMING: 234920 CPU: 744.024, 0.00309371/step Wall: 744.024, 0.00309371/step, 0.2278 hours remaining, 237.605469 MB of memory in use. ENERGY: 234920 4036.9417 20614.5522 14705.6953 243.5736 -203892.0331 3565.9171 109.9888 0.0000 52340.9995 -108274.3649 300.8044 -160615.3644 -107910.7467 300.4814 162.2103 187.9293 764075.4585 13.8980 13.2435 PRESSURE: 234960 -36.218 63.4589 -304.117 26.5501 65.1179 115.481 -240.5 72.7357 64.6535 GPRESSURE: 234960 22.2323 -39.6096 -301.454 -64.1335 -8.73066 69.0796 -203.98 49.5882 145.658 PRESSAVG: 234960 -56.675 15.165 -37.0751 -25.3781 123.248 16.876 19.1433 -8.4777 43.0872 GPRESSAVG: 234960 -56.2623 13.4095 -24.3413 -32.2736 119.252 5.06737 5.21065 3.70884 46.2026 TIMING: 234960 CPU: 744.147, 0.00309448/step Wall: 744.147, 0.00309448/step, 0.227823 hours remaining, 237.605469 MB of memory in use. ENERGY: 234960 3986.5415 20529.8320 14797.4028 242.0422 -203166.3777 3095.7894 113.2585 0.0000 52011.2643 -108390.2471 298.9095 -160401.5114 -108035.0828 299.3624 31.1845 53.0531 764573.0192 36.5534 36.3974 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 235000 -311.833 -207.293 170.154 -199.191 -11.9123 -53.2094 180.512 -125.157 -272.906 GPRESSURE: 235000 -255.867 -196.565 88.162 -164.636 -24.4496 -87.8796 176.785 49.4593 -231.17 PRESSAVG: 235000 -17.578 -4.77969 -115.191 -25.6975 -28.4434 32.668 -83.795 -20.6902 26.8424 GPRESSAVG: 235000 -16.7643 -7.27679 -118.29 -21.902 -28.4079 40.4049 -80.8039 -28.8888 26.9457 TIMING: 235000 CPU: 744.432, 0.00711149/step Wall: 744.432, 0.00711149/step, 0.523484 hours remaining, 237.605469 MB of memory in use. ENERGY: 235000 4069.8011 20595.9880 14701.7215 247.7745 -203297.3166 2960.5589 117.6273 0.0000 52166.7658 -108437.0795 299.8031 -160603.8453 -108071.0729 299.8596 -198.8839 -170.4955 764395.2301 -6.3930 -6.0755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 PRESSURE: 235040 -93.277 215.625 -15.3305 251.338 -1.35209 263.744 17.7891 200.141 88.3273 GPRESSURE: 235040 -88.7416 36.4708 -28.2137 188.073 137.781 260.899 95.8545 113.421 50.3974 PRESSAVG: 235040 -78.6587 -10.5828 -41.7556 15.5401 86.2225 113.748 -21.7055 40.31 -7.73594 GPRESSAVG: 235040 -74.2353 -15.1034 -48.787 20.2433 86.8171 115.807 -8.91089 40.7316 -11.8257 TIMING: 235040 CPU: 744.572, 0.00350588/step Wall: 744.572, 0.00350588/step, 0.258033 hours remaining, 237.605469 MB of memory in use. ENERGY: 235040 3910.1627 20607.4658 14688.5093 248.8860 -203009.5672 2854.8869 108.6156 0.0000 52122.2092 -108468.8319 299.5471 -160591.0410 -108097.8679 299.7344 -2.1006 33.1457 763580.6815 -0.0574 0.2520 PRESSURE: 235080 -83.9411 -10.179 -61.5924 66.1031 -27.6249 -124.658 -40.2426 -119.17 -102.653 GPRESSURE: 235080 -15.944 -41.9982 -25.0074 106.939 -51.4102 -192.465 -120.82 -33.6873 -59.8634 PRESSAVG: 235080 43.0134 14.7187 -27.7979 73.6266 -30.3459 -11.9519 0.328905 -42.8312 -64.1776 GPRESSAVG: 235080 38.4133 19.7033 -20.8309 62.8797 -28.7579 -12.6858 -4.56879 -49.3964 -61.7696 TIMING: 235080 CPU: 744.696, 0.00309301/step Wall: 744.696, 0.00309301/step, 0.227611 hours remaining, 237.605469 MB of memory in use. ENERGY: 235080 4047.4451 20441.8646 14689.7451 245.4873 -203064.3294 2861.5528 104.9919 0.0000 52172.3928 -108500.8497 299.8355 -160673.2425 -108138.3476 299.4111 -71.4064 -42.4059 763822.6567 -17.1700 -17.3714 PRESSURE: 235120 -117.399 -138.133 -22.7134 -94.3485 50.0369 173.617 -37.0432 151.001 -69.6946 GPRESSURE: 235120 -142.993 -44.597 -3.91934 -104.925 91.9455 234.785 -79.5323 113.807 -10.2546 PRESSAVG: 235120 -3.60318 -132.176 42.6477 -67.9912 -11.563 49.4313 54.0785 40.3512 71.8098 GPRESSAVG: 235120 0.274945 -123.453 46.8026 -67.6679 -19.0896 49.1196 51.0036 46.1552 75.0073 TIMING: 235120 CPU: 744.819, 0.00307492/step Wall: 744.819, 0.00307492/step, 0.226246 hours remaining, 237.605469 MB of memory in use. ENERGY: 235120 3982.8344 20556.5980 14664.6441 265.0767 -202942.8253 2828.8548 111.1551 0.0000 51931.9169 -108601.7454 298.4534 -160533.6622 -108234.7935 298.7874 -45.6856 -20.4340 763638.8456 18.8812 18.7309 PRESSURE: 235160 -258.643 -156.391 138.19 -106.955 -260.533 91.7501 120.123 64.0011 129.295 GPRESSURE: 235160 -222.144 -126.615 87.2628 -45.2636 -279.005 54.4821 199.801 -1.92762 172.706 PRESSAVG: 235160 -61.6702 -60.5247 40.9991 -21.0046 103.06 244.887 14.4934 223.788 20.5211 GPRESSAVG: 235160 -67.5523 -69.2908 32.9616 -24.9188 105.926 241.861 15.4611 225.983 22.9908 TIMING: 235160 CPU: 744.942, 0.00308776/step Wall: 744.942, 0.00308775/step, 0.227156 hours remaining, 237.605469 MB of memory in use. ENERGY: 235160 4043.9337 20429.7238 14709.4498 245.6516 -203088.2378 3005.3240 117.3803 0.0000 52015.3834 -108521.3913 298.9331 -160536.7746 -108159.6624 298.8281 -129.9602 -109.4810 764191.7606 20.6370 20.4550 PRESSURE: 235200 -118.375 -111.648 140.059 -58.8229 -50.0115 354.634 126.736 290.888 -477.898 GPRESSURE: 235200 -85.2118 -151.706 143.172 -49.5575 0.603001 406.878 12.435 226.264 -458.66 PRESSAVG: 235200 -63.097 -102.976 -91.8579 -44.3572 3.5573 160.704 -104.004 113.752 -53.924 GPRESSAVG: 235200 -58.717 -106.867 -92.7473 -38.8449 2.83272 165.412 -99.0024 117.979 -57.1016 TIMING: 235200 CPU: 745.066, 0.00308477/step Wall: 745.066, 0.00308477/step, 0.226902 hours remaining, 237.605469 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: 235200 3962.0101 20481.7617 14724.2964 249.9653 -202868.1156 2900.3479 117.3163 0.0000 51844.5579 -108587.8600 297.9514 -160432.4179 -108229.8883 298.9907 -215.4282 -181.0897 765845.4838 -37.8212 -37.6620 PRESSURE: 235240 347.417 -39.9652 -54.5376 -25.9578 23.758 67.2881 -44.4169 -44.1659 37.8095 GPRESSURE: 235240 255.482 -157.783 -29.0043 -47.1169 131.191 -93.4632 -93.9692 52.6583 102.647 PRESSAVG: 235240 -15.9817 -166.176 -18.1834 -138.545 18.4561 179.768 -16.5298 87.2931 16.8556 GPRESSAVG: 235240 -20.9603 -162.601 -16.7043 -137.512 19.7338 182.201 -20.4033 75.4726 19.7296 TIMING: 235240 CPU: 745.188, 0.00305816/step Wall: 745.188, 0.00305816/step, 0.224911 hours remaining, 237.605469 MB of memory in use. ENERGY: 235240 3986.6337 20603.2532 14778.9375 255.1441 -203216.5349 2981.2555 118.4361 0.0000 51901.5049 -108591.3700 298.2787 -160492.8749 -108244.6025 298.5346 136.3280 163.1068 764213.0899 6.4434 6.1677 PRESSURE: 235280 267.33 -262.532 -172.068 -261.746 -264.542 6.93349 -104.864 -103.808 402.11 GPRESSURE: 235280 420.061 -251.756 -140.822 -238.651 -240.476 81.9842 -136.976 -4.78345 314.592 PRESSAVG: 235280 6.37156 -37.3474 -34.1063 -24.2443 33.888 116.2 4.29302 -0.514508 -7.34853 GPRESSAVG: 235280 16.5515 -31.9437 -34.8025 -26.9597 32.2858 113.217 -0.917754 13.3901 -16.2616 TIMING: 235280 CPU: 745.311, 0.00307142/step Wall: 745.311, 0.00307141/step, 0.225851 hours remaining, 237.605469 MB of memory in use. ENERGY: 235280 4017.0021 20401.7106 14706.8308 253.2379 -203391.2933 3064.9877 116.5236 0.0000 52314.0828 -108516.9177 300.6498 -160831.0005 -108148.3025 299.3860 134.9660 164.7257 764076.2576 10.9704 10.8586 PRESSURE: 235320 40.7211 178.089 8.85379 166.377 -76.1164 167.16 37.9697 84.6348 360.174 GPRESSURE: 235320 1.62566 122.378 58.2313 199.181 25.7518 222.918 58.6206 23.5605 387.463 PRESSAVG: 235320 38.4058 -41.6891 -64.2416 -51.2839 -134.492 102.904 -14.3304 3.40598 45.6028 GPRESSAVG: 235320 31.7249 -48.1858 -65.2142 -47.2183 -130.354 100.769 -4.55853 -6.09436 48.1898 TIMING: 235320 CPU: 745.434, 0.00307437/step Wall: 745.434, 0.00307437/step, 0.226035 hours remaining, 237.605469 MB of memory in use. ENERGY: 235320 3967.5710 20470.4648 14754.6554 246.7497 -203347.9276 3262.6012 121.9948 0.0000 51991.6981 -108532.1926 298.7970 -160523.8907 -108169.4878 299.2586 108.2596 138.2801 765216.7875 -16.8279 -16.8130 PRESSURE: 235360 -166.567 -61.4915 89.6024 -74.1889 207.204 -35.0166 119.701 -25.3626 -285.56 GPRESSURE: 235360 -48.4151 72.8172 40.0486 -94.7688 115.938 52.4984 110.313 -69.1054 -239.219 PRESSAVG: 235360 -15.8204 -27.5217 16.5833 -44.9091 62.4083 -1.52624 40.6859 -27.6107 42.977 GPRESSAVG: 235360 -14.739 -24.7416 24.6957 -45.3159 58.3029 -1.90638 33.2408 -27.3268 45.7748 TIMING: 235360 CPU: 745.558, 0.0030931/step Wall: 745.558, 0.0030931/step, 0.227377 hours remaining, 237.605469 MB of memory in use. ENERGY: 235360 3993.9897 20373.2286 14713.7848 244.8105 -203279.4246 3193.3794 111.6509 0.0000 52129.4790 -108519.1017 299.5888 -160648.5807 -108167.1352 299.0523 -81.6408 -57.2319 765266.7010 29.8550 29.7795 PRESSURE: 235400 330.314 -234.031 121.196 -215.519 -313.474 174.559 133.106 219.03 -117.493 GPRESSURE: 235400 233.087 -368.554 122.112 -130.885 -176.741 100.928 54.8393 302.968 -64.5168 PRESSAVG: 235400 -35.482 28.8109 -1.60869 35.115 69.766 7.78924 28.664 31.6649 -52.1291 GPRESSAVG: 235400 -39.2123 17.206 -7.4189 44.002 69.9045 13.7215 18.2248 30.3281 -48.4433 TIMING: 235400 CPU: 745.681, 0.00307952/step Wall: 745.681, 0.00307952/step, 0.226345 hours remaining, 237.605469 MB of memory in use. ENERGY: 235400 3981.7476 20519.3825 14708.8876 255.9036 -203008.3471 3073.5330 116.2927 0.0000 51882.0775 -108470.5226 298.1670 -160352.6001 -108109.8456 299.2977 -33.5511 -2.7234 766797.5135 -5.9484 -5.9170 PRESSURE: 235440 -193.122 50.277 -60.6025 84.6084 218.24 -61.2314 -86.1065 56.7762 30.7514 GPRESSURE: 235440 -28.6516 88.9344 -91.5458 133.628 196.353 -63.8041 10.5633 240.896 -14.4886 PRESSAVG: 235440 -15.9368 -128.241 -0.135578 -101.008 -2.65916 31.838 -5.58422 123.937 -13.4685 GPRESSAVG: 235440 -9.11959 -105.1 -1.41779 -120.394 -3.09664 30.4686 4.04098 125.125 -18.8225 TIMING: 235440 CPU: 745.805, 0.0031009/step Wall: 745.805, 0.0031009/step, 0.227882 hours remaining, 237.605469 MB of memory in use. ENERGY: 235440 4034.8773 20596.8941 14659.0747 255.4899 -203035.1495 2992.6078 113.3406 0.0000 51926.8141 -108456.0509 298.4241 -160382.8650 -108105.7360 298.8495 18.6233 51.0711 765912.7850 -10.6882 -10.3462 PRESSURE: 235480 -52.4165 13.0761 173.237 78.8652 185.01 185.284 130.387 329.475 -92.1973 GPRESSURE: 235480 -131.093 -144.735 98.3483 98.9035 342.207 118.958 264.566 271.297 -96.2611 PRESSAVG: 235480 -195.34 -13.359 18.5714 48.295 181.19 -45.3087 -17.6711 96.3683 -0.919147 GPRESSAVG: 235480 -196.511 -23.9435 29.0011 62.487 181.996 -49.6208 -20.3731 100.218 -2.52675 TIMING: 235480 CPU: 745.928, 0.00309046/step Wall: 745.928, 0.00309046/step, 0.22708 hours remaining, 237.605469 MB of memory in use. ENERGY: 235480 4012.0945 20567.8923 14771.2488 260.0658 -203290.8005 3118.0688 117.4293 0.0000 52039.3362 -108404.6649 299.0708 -160444.0011 -108040.3203 298.2020 13.4654 38.2841 764968.5383 -5.0231 -5.6804 PRESSURE: 235520 -62.9122 -196.876 -9.18879 -158.003 132.782 30.4879 -43.175 237.304 198.379 GPRESSURE: 235520 2.49668 -122.669 -113.106 -237.014 114.971 58.148 71.9706 245.904 230.71 PRESSAVG: 235520 -86.668 -86.4139 138.276 -35.9802 140.105 35.3745 90.2732 204.96 16.2182 GPRESSAVG: 235520 -85.6038 -98.4246 126.466 -36.2684 143.34 28.1822 94.339 207.984 13.5035 TIMING: 235520 CPU: 746.052, 0.00308467/step Wall: 746.052, 0.00308468/step, 0.226621 hours remaining, 237.605469 MB of memory in use. ENERGY: 235520 3981.4136 20548.4774 14715.8578 240.7637 -203268.3306 3060.8719 118.4708 0.0000 52118.5955 -108483.8799 299.5263 -160602.4754 -108112.3086 298.5148 89.4163 116.0594 765094.6612 23.2185 23.7465 PRESSURE: 235560 196.967 -166.51 -49.7716 -187.669 -134.691 232.108 -34.1262 418.145 194.223 GPRESSURE: 235560 192.624 -107.693 -32.3106 -194.065 -118.8 285.388 -135.554 357.282 252.332 PRESSAVG: 235560 -56.9117 -113.659 -36.498 -103.683 83.1938 0.970563 -48.1773 204.208 -31.0382 GPRESSAVG: 235560 -56.8039 -110.091 -30.1613 -108.66 80.3026 15.1844 -50.5749 202.182 -28.6726 TIMING: 235560 CPU: 746.175, 0.00308127/step Wall: 746.175, 0.00308127/step, 0.226337 hours remaining, 237.605469 MB of memory in use. ENERGY: 235560 4097.2261 20469.3001 14727.6484 252.4069 -203339.0436 3196.7017 117.1680 0.0000 51969.9337 -108508.6589 298.6719 -160478.5925 -108156.7148 298.8264 85.4995 108.7186 764805.3305 -1.5854 -1.7246 PRESSURE: 235600 -30.2515 -30.3802 -74.4746 -54.0283 -40.9634 22.8239 -24.8802 67.1484 -306.654 GPRESSURE: 235600 -58.1521 -5.07598 -158.859 -42.5442 5.06764 15.1637 36.126 121.562 -252.543 PRESSAVG: 235600 -83.2163 4.56574 -160.676 -17.9136 -13.1877 36.453 -119.151 143.631 7.9744 GPRESSAVG: 235600 -89.2103 20.7845 -164.668 -23.6387 -6.09862 35.5879 -115.072 141.78 7.38916 TIMING: 235600 CPU: 746.298, 0.00307469/step Wall: 746.298, 0.00307469/step, 0.225819 hours remaining, 237.605469 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: 235600 4016.1905 20505.7225 14684.7530 241.2589 -202520.4102 2587.6812 118.7466 0.0000 51755.6613 -108610.3962 297.4405 -160366.0575 -108257.9335 298.8897 -125.9562 -101.8759 765374.7820 -29.4765 -29.3066 PRESSURE: 235640 448.677 283.752 87.9253 287.242 57.2248 230.309 97.946 168.398 -74.9099 GPRESSURE: 235640 447.769 234.968 122.545 317.246 -1.61591 255.553 53.1006 91.4664 54.8106 PRESSAVG: 235640 78.098 -23.4775 47.4777 -35.9938 23.4008 82.9361 67.412 70.4224 -14.8555 GPRESSAVG: 235640 83.3871 -31.0324 48.227 -30.409 16.0335 83.4637 64.0886 58.5969 -10.6512 TIMING: 235640 CPU: 746.421, 0.00307695/step Wall: 746.421, 0.00307695/step, 0.225951 hours remaining, 237.605469 MB of memory in use. ENERGY: 235640 3990.9334 20617.8818 14703.8351 234.9780 -203075.1484 2881.2623 112.6714 0.0000 51919.0447 -108614.5416 298.3795 -160533.5863 -108256.8465 298.1255 143.6640 166.9878 764691.5554 28.8811 29.5898 PRESSURE: 235680 52.1374 -30.0714 74.1942 -28.3063 -42.2008 84.9821 88.2838 -90.6447 78.4216 GPRESSURE: 235680 90.5756 -48.6588 49.2245 -31.2481 99.4175 31.605 -24.3571 30.1108 -28.7993 PRESSAVG: 235680 4.73754 -91.5485 -78.317 -88.7912 63.6336 108.138 -64.6137 -20.8578 -1.45572 GPRESSAVG: 235680 5.17929 -103.228 -70.6636 -78.6967 64.183 106.794 -63.7522 -10.8779 -4.35377 TIMING: 235680 CPU: 746.544, 0.00308258/step Wall: 746.544, 0.00308258/step, 0.22633 hours remaining, 237.605469 MB of memory in use. ENERGY: 235680 4012.8144 20482.6383 14738.0611 249.0280 -203373.8339 3124.3492 106.5166 0.0000 52136.3041 -108524.1223 299.6281 -160660.4264 -108160.6618 299.1067 29.4527 53.7313 763748.7085 22.3051 21.6695 PRESSURE: 235720 -190.35 17.2628 139.098 51.9234 -149.027 110.832 115.82 -57.3132 -256.944 GPRESSURE: 235720 -104.55 -91.1165 124.091 29.1712 -194.975 61.4433 97.8091 -21.2182 -223.029 PRESSAVG: 235720 -65.501 -11.5179 46.1567 12.9575 -9.92001 140.498 58.8499 -48.3463 -7.79407 GPRESSAVG: 235720 -61.2508 -8.3414 34.0043 6.0024 -13.5928 135.788 62.8158 -49.7433 -7.55225 TIMING: 235720 CPU: 746.669, 0.00310043/step Wall: 746.669, 0.00310043/step, 0.227606 hours remaining, 237.605469 MB of memory in use. ENERGY: 235720 3986.7192 20508.3996 14631.0048 241.3860 -202908.4787 2874.4097 104.5170 0.0000 51990.7288 -108571.3136 298.7914 -160562.0424 -108204.2075 298.7662 -198.7738 -174.1848 765138.0954 -27.7384 -27.4653 PRESSURE: 235760 175.721 -45.5606 73.4653 -12.6504 -250.539 99.453 19.5347 25.8108 -571.829 GPRESSURE: 235760 124.636 -122.564 11.1843 55.1649 -179.512 166.175 31.7876 77.0478 -513.254 PRESSAVG: 235760 69.3455 -42.9055 14.4722 -15.1213 -105.301 132.033 -19.7711 13.7524 -86.3843 GPRESSAVG: 235760 67.392 -36.9186 20.5529 -14.3945 -99.9017 127.134 -17.7249 17.6673 -89.622 TIMING: 235760 CPU: 746.792, 0.00308855/step Wall: 746.792, 0.00308855/step, 0.2267 hours remaining, 237.605469 MB of memory in use. ENERGY: 235760 3965.5128 20473.7870 14706.5008 236.8330 -202800.4184 2678.5429 110.9421 0.0000 52020.0795 -108608.2201 298.9601 -160628.2996 -108237.3048 297.9754 -215.5489 -189.3763 765962.4322 -40.7799 -40.7106 PRESSURE: 235800 136.98 -94.0342 155.589 -62.76 60.4521 -24.5673 116.702 -63.4648 26.7146 GPRESSURE: 235800 146.243 -181.293 192.077 -144.034 108.126 -62.1977 41.6981 -49.4953 53.5692 PRESSAVG: 235800 -32.1948 -180.577 99.2854 -139.766 -26.6959 30.5534 40.8939 -27.3767 -32.3528 GPRESSAVG: 235800 -37.4276 -193.769 96.2306 -131.258 -29.8343 31.3061 34.0878 -34.9087 -24.7404 TIMING: 235800 CPU: 746.917, 0.00311843/step Wall: 746.917, 0.00311843/step, 0.228858 hours remaining, 237.605469 MB of memory in use. ENERGY: 235800 3888.1226 20637.3971 14686.7915 235.9729 -202994.8747 3195.0831 111.3096 0.0000 51687.7876 -108552.4104 297.0504 -160240.1980 -108182.8776 297.8364 74.7156 102.6460 765698.1986 -30.4145 -30.6674 PRESSURE: 235840 498.182 -200.571 136.604 -212.228 -53.8577 -224.924 129.762 -265.929 472.127 GPRESSURE: 235840 517.316 -168.26 200.277 -212.869 -1.52231 -275.45 72.0427 -193.476 483.816 PRESSAVG: 235840 95.7206 -21.6436 45.4638 -18.9475 -33.8854 -171.897 15.5401 -229.679 30.2605 GPRESSAVG: 235840 99.8931 -6.17575 48.0459 -28.4781 -36.1801 -166.236 24.8288 -221.49 28.5744 TIMING: 235840 CPU: 747.04, 0.00309048/step Wall: 747.04, 0.00309048/step, 0.226773 hours remaining, 237.605469 MB of memory in use. ENERGY: 235840 3954.4148 20571.0659 14686.0563 247.8625 -203103.3961 3108.8821 114.4849 0.0000 51828.8908 -108591.7388 297.8613 -160420.6295 -108230.9683 298.0718 305.4839 333.2034 764434.6257 30.6986 30.7625 PRESSURE: 235880 -298.326 146.187 -249.918 132.084 -286.922 -72.6216 -212.022 -35.6447 -42.8343 GPRESSURE: 235880 -250.284 109.977 -199.49 144.411 -309.202 -70.1135 -117.856 -46.7316 -8.82906 PRESSAVG: 235880 125.63 -65.7139 -20.562 -77.2035 33.3863 -106.519 -4.06775 -93.0891 22.2576 GPRESSAVG: 235880 124.02 -66.3764 -20.0584 -80.5787 37.5691 -100.849 -8.52891 -93.9139 17.8885 TIMING: 235880 CPU: 747.165, 0.00311293/step Wall: 747.165, 0.00311293/step, 0.228385 hours remaining, 237.605469 MB of memory in use. ENERGY: 235880 4033.0651 20712.6162 14711.8548 246.2830 -203171.1184 2875.3551 113.5889 0.0000 52006.0779 -108472.2774 298.8796 -160478.3553 -108113.8472 299.0159 -209.3608 -189.4384 765464.2158 60.4247 59.8260 PRESSURE: 235920 -363.946 212.21 22.0746 208.811 -184.154 -45.8552 65.0779 53.7528 -313.955 GPRESSURE: 235920 -372.579 253.68 47.9135 132.117 -166.351 -44.3073 67.2997 -104.171 -240.481 PRESSAVG: 235920 188.678 25.2253 -17.4048 17.3891 -98.7955 -102.895 31.6684 -29.6069 78.1955 GPRESSAVG: 235920 187.165 18.6219 -15.0044 21.5843 -102.036 -114.399 34.5171 -33.9692 82.451 TIMING: 235920 CPU: 747.288, 0.00307624/step Wall: 747.288, 0.00307624/step, 0.225659 hours remaining, 237.605469 MB of memory in use. ENERGY: 235920 4026.2376 20647.1451 14727.4410 247.1950 -203141.6537 2890.0362 112.1759 0.0000 51951.4746 -108539.9483 298.5658 -160491.4229 -108188.0882 299.4438 -287.3517 -259.8038 766283.4700 56.0260 55.8599 PRESSURE: 235960 258.575 -186.847 9.67166 -165.215 -243.622 -94.734 25.3118 -33.9916 24.7312 GPRESSURE: 235960 277.085 -236.745 -96.9327 -196.662 -265.267 -134.985 -111.043 33.1362 98.4366 PRESSAVG: 235960 39.2884 39.7617 -4.09811 38.4887 -65.0492 -30.1903 11.2535 65.5852 -24.8137 GPRESSAVG: 235960 37.4343 42.2203 -3.66671 44.7875 -65.504 -22.789 5.36237 64.3867 -23.3513 TIMING: 235960 CPU: 747.412, 0.00308892/step Wall: 747.412, 0.00308891/step, 0.226555 hours remaining, 237.605469 MB of memory in use. ENERGY: 235960 3976.8653 20582.7174 14682.3858 265.3016 -203102.3033 2962.0655 120.4268 0.0000 51994.0721 -108518.4687 298.8106 -160512.5408 -108152.8465 299.6780 13.2279 36.7515 764572.1971 -16.8582 -17.1404 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 236000 WRITING COORDINATES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236000 54.0907 37.1151 -249.105 111.236 232.611 234.507 -231.718 257.602 112.445 GPRESSURE: 236000 100.862 -32.2567 -155.462 40.4363 264.41 198.853 -180.11 313.067 118.332 PRESSAVG: 236000 71.4801 -58.2879 -71.5681 -9.46457 -22.6205 97.8909 -52.8347 141.826 -12.6133 GPRESSAVG: 236000 69.578 -58.5467 -67.5991 -17.9994 -21.7995 91.8492 -54.4511 144.539 -10.5455 TIMING: 236000 CPU: 747.603, 0.00477683/step Wall: 747.603, 0.00477683/step, 0.350301 hours remaining, 237.605469 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: 236000 4053.8481 20454.9603 14733.2795 238.7240 -203533.7115 3099.1215 119.1431 0.0000 52371.1908 -108463.4441 300.9780 -160834.6350 -108101.7278 299.5991 133.0491 161.2011 763482.9712 12.0821 12.4110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 236000 PRESSURE: 236040 170.032 179.074 49.3542 268.981 -267.452 101.361 61.652 62.7817 9.03734 GPRESSURE: 236040 174.519 169.479 8.27864 324.865 -166.568 116.494 24.4778 64.2583 -20.0326 PRESSAVG: 236040 -1.14862 -66.1984 -85.1178 33.7836 -154.167 96.2008 -70.838 81.3688 -8.75026 GPRESSAVG: 236040 5.36299 -67.2362 -83.7711 39.3253 -149.921 96.3354 -72.5393 79.2576 -20.6345 TIMING: 236040 CPU: 747.751, 0.0037055/step Wall: 747.751, 0.0037055/step, 0.271696 hours remaining, 237.605469 MB of memory in use. ENERGY: 236040 3984.0791 20367.8218 14711.1268 246.7286 -202872.7425 2748.6066 113.3360 0.0000 52345.9975 -108355.0460 300.8332 -160701.0435 -107981.4818 300.1700 -29.4611 -4.0273 765653.0003 -54.6886 -55.0641 PRESSURE: 236080 -149.511 -55.0358 -7.72434 -27.9167 -122.693 163.894 -61.9516 107.247 161.694 GPRESSURE: 236080 -52.1806 -147.79 44.2967 -162.401 -56.759 95.6391 -79.65 44.072 95.3323 PRESSAVG: 236080 47.1061 -61.5689 -29.1604 -5.04587 -147.029 6.45441 -53.0468 -44.3947 -4.02898 GPRESSAVG: 236080 43.9317 -64.108 -37.6344 -4.18056 -149.076 2.07128 -45.7807 -34.5937 1.65982 TIMING: 236080 CPU: 747.875, 0.00309181/step Wall: 747.875, 0.00309181/step, 0.226664 hours remaining, 237.605469 MB of memory in use. ENERGY: 236080 3941.9612 20501.2791 14630.4515 232.5427 -202918.6709 2823.1334 108.5929 0.0000 52340.1445 -108340.5657 300.7995 -160680.7102 -107969.9966 299.0872 -36.8369 -4.5358 764894.0733 -34.6505 -34.4947 PRESSURE: 236120 -19.1359 -113.641 2.22498 -135.663 -282.669 -64.1571 -69.175 -128.832 -14.3546 GPRESSURE: 236120 -67.1789 -45.6699 -3.6875 -80.3098 -150.256 42.6835 -36.0117 -133.406 -17.1775 PRESSAVG: 236120 -20.106 -49.7904 84.8632 -53.3443 -3.27049 120.749 29.2533 60.0629 63.1411 GPRESSAVG: 236120 -19.8465 -46.9195 83.0044 -52.9911 2.2139 131.802 24.8241 37.9529 59.2743 TIMING: 236120 CPU: 747.997, 0.00306756/step Wall: 747.997, 0.00306756/step, 0.224852 hours remaining, 237.605469 MB of memory in use. ENERGY: 236120 3999.3944 20454.3963 14746.2420 258.5108 -202688.8861 2771.8865 103.6021 0.0000 52033.6138 -108321.2401 299.0379 -160354.8539 -107957.0195 299.1352 -105.3865 -78.2040 765371.4728 13.2549 13.8806 PRESSURE: 236160 -130.039 39.0743 106.823 14.4477 -210.29 161.028 18.1037 171.584 381.217 GPRESSURE: 236160 -39.9777 52.9862 177.821 -3.78979 -170.273 175.115 -40.5576 63.7586 342.433 PRESSAVG: 236160 37.8895 23.849 127.294 7.24757 6.00636 72.4931 47.9963 43.256 -36.2872 GPRESSAVG: 236160 40.5833 27.1129 129.819 5.41508 -2.14261 64.3927 48.0898 46.7438 -32.4119 TIMING: 236160 CPU: 748.12, 0.00308032/step Wall: 748.12, 0.00308032/step, 0.225753 hours remaining, 237.605469 MB of memory in use. ENERGY: 236160 3951.6486 20591.8745 14672.0061 267.2225 -203090.3540 3032.6852 109.5493 0.0000 52142.6313 -108322.7366 299.6644 -160465.3679 -107962.4517 299.0933 13.6293 44.0608 763667.2964 2.5362 2.0096 PRESSURE: 236200 -43.578 95.9761 82.3738 31.059 225.277 42.5331 0.43479 110.54 42.8731 GPRESSURE: 236200 -77.7905 55.27 -31.7858 3.53811 237.672 48.8835 17.9633 35.8928 138.047 PRESSAVG: 236200 35.6192 -77.9435 77.9856 -122.09 109.244 -42.5535 -8.57991 -1.98752 14.8268 GPRESSAVG: 236200 34.6808 -80.1412 82.1815 -127.688 111.788 -41.5171 -3.26963 15.2655 14.3465 TIMING: 236200 CPU: 748.244, 0.00308728/step Wall: 748.244, 0.00308729/step, 0.226229 hours remaining, 237.605469 MB of memory in use. ENERGY: 236200 4011.9147 20489.5340 14688.4613 238.6779 -202998.4008 3109.5198 109.8488 0.0000 52022.8547 -108327.5894 298.9761 -160350.4442 -107968.1319 299.4504 74.8573 99.3095 764905.4431 53.2300 53.6050 PRESSURE: 236240 -274.832 150.756 -113.97 46.2829 -291.679 -173.46 -97.6777 -99.6797 -331.634 GPRESSURE: 236240 -132.854 111.408 -74.2961 116.243 -369.962 -240.439 -66.9761 22.137 -335.143 PRESSAVG: 236240 -1.92445 77.8998 59.4364 -13.3064 34.8974 -49.5208 23.4819 17.3347 51.9431 GPRESSAVG: 236240 -4.1617 72.633 66.1639 -2.53275 34.2063 -47.9875 14.4539 12.8465 53.0245 TIMING: 236240 CPU: 748.367, 0.00307627/step Wall: 748.367, 0.00307627/step, 0.225388 hours remaining, 237.605469 MB of memory in use. ENERGY: 236240 4008.6555 20509.0588 14638.1765 268.1585 -202792.7811 2859.3879 96.1102 0.0000 52061.9304 -108351.3032 299.2006 -160413.2337 -107995.5902 299.0936 -299.3820 -279.3195 766566.6986 28.3054 27.6897 PRESSURE: 236280 -218.128 3.29237 -115.657 -97.399 -305.022 61.0086 -52.5192 154.884 293.193 GPRESSURE: 236280 -233.644 28.7381 -198.434 30.5919 -255.974 -58.3079 -33.7245 130.715 338.385 PRESSAVG: 236280 -28.5112 8.71842 -76.5804 -96.2174 104.875 15.6448 -28.2095 103.365 47.8785 GPRESSAVG: 236280 -29.2374 19.2722 -85.6432 -97.2506 111.549 18.1835 -28.4275 91.9723 44.4124 TIMING: 236280 CPU: 748.49, 0.00307072/step Wall: 748.49, 0.00307072/step, 0.224947 hours remaining, 237.605469 MB of memory in use. ENERGY: 236280 4028.9262 20609.7318 14713.0042 272.3121 -202928.9730 3084.5645 105.5776 0.0000 51775.1888 -108339.6678 297.5527 -160114.8566 -107983.4694 298.5400 -76.6524 -50.4109 766494.6302 41.4140 42.2412 LDB: ============= START OF LOAD BALANCING ============== 761.685 LDB: ============== END OF LOAD BALANCING =============== 761.685 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 761.687 PRESSURE: 236320 51.7309 -182.47 -61.4213 -256.246 231.438 156.741 -3.82253 179.807 116.395 GPRESSURE: 236320 140.363 -149.848 -64.9064 -125.404 150.371 148.058 56.0481 178.12 196.354 PRESSAVG: 236320 -47.309 -10.5671 -32.0847 -94.1982 -25.759 39.7261 18.2717 108.095 18.3386 GPRESSAVG: 236320 -46.2562 -25.2848 -39.1621 -93.1381 -34.9643 27.618 22.9423 123.742 26.2811 TIMING: 236320 CPU: 748.615, 0.0031384/step Wall: 748.615, 0.0031384/step, 0.229871 hours remaining, 236.894531 MB of memory in use. ENERGY: 236320 4080.1593 20496.4070 14760.5227 268.2984 -203063.6663 3032.2629 116.9634 0.0000 51958.1672 -108350.8855 298.6043 -160309.0527 -107992.1293 298.6108 133.1880 162.3625 765564.0402 -18.2431 -18.3132 PRESSURE: 236360 85.9133 76.4711 -97.7791 38.6826 -145.934 50.125 -64.4657 17.7105 71.5376 GPRESSURE: 236360 96.1495 37.43 -193.173 -77.2815 -67.6925 46.1086 51.9748 58.1016 67.7296 PRESSAVG: 236360 61.9647 41.1911 -150.103 -21.3319 -28.2745 55.9176 -98.2586 46.4199 21.5936 GPRESSAVG: 236360 61.3671 44.5344 -150.045 -26.2819 -23.4133 65.7528 -90.1738 41.6229 17.8073 TIMING: 236360 CPU: 748.74, 0.00310705/step Wall: 748.74, 0.00310705/step, 0.22754 hours remaining, 237.097656 MB of memory in use. ENERGY: 236360 3987.1678 20501.6321 14752.8106 254.1766 -202897.9039 3136.7463 108.5776 0.0000 51734.0937 -108422.6991 297.3165 -160156.7928 -108073.6488 298.5195 3.8389 32.0622 764701.0403 18.4279 18.5870 LDB: ============= START OF LOAD BALANCING ============== 761.998 LDB: Largest compute 6994 load 0.032982 is 16.8% of average load 0.195806 LDB: Average compute 0.004401 is 2.2% of average load 0.195806 LDB: TIME 762.002 LOAD: AVG 0.195806 MAX 0.221083 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.098 MB LDB: TIME 762.002 LOAD: AVG 0.195806 MAX 0.221083 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.098 MB LDB: TIME 762.002 LOAD: AVG 0.195806 MAX 0.215389 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.098 MB LDB: ============== END OF LOAD BALANCING =============== 762.004 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 762.009 PRESSURE: 236400 -149.458 -93.1344 -169.074 -85.7023 67.7606 27.4028 -122.051 -5.0388 -70.0865 GPRESSURE: 236400 -47.615 -71.6295 -97.4734 -74.7752 61.4981 63.8241 -149.307 -47.6962 -79.0187 PRESSAVG: 236400 95.5061 -64.9699 -53.4342 -88.3093 -44.4471 110.706 -15.1908 66.1312 20.2947 GPRESSAVG: 236400 94.5777 -64.8615 -50.2341 -86.8133 -44.3468 108.201 -19.6592 57.7573 20.5856 TIMING: 236400 CPU: 748.876, 0.00341444/step Wall: 748.876, 0.00341444/step, 0.250013 hours remaining, 237.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 236400 3955.3289 20543.1823 14708.4571 270.3603 -202880.5706 2711.3085 104.9113 0.0000 52231.3215 -108355.7008 300.1741 -160587.0223 -107982.1031 299.1549 -50.5947 -21.7119 764643.1192 23.7846 23.6055 PRESSURE: 236440 32.9744 -49.6713 -22.9456 12.3268 -373.91 54.3176 20.3932 28.3878 285.708 GPRESSURE: 236440 50.2897 -53.8731 -34.1559 58.0083 -266.238 -1.09382 -36.9511 48.9401 247.249 PRESSAVG: 236440 30.9997 -88.848 -171.995 -56.9518 -147.87 50.0082 -127.568 35.4474 -38.9976 GPRESSAVG: 236440 35.0379 -76.7724 -165.18 -54.4482 -150.523 54.9787 -121.545 45.8267 -38.1866 TIMING: 236440 CPU: 749, 0.00310023/step Wall: 749, 0.00310023/step, 0.226971 hours remaining, 238.156250 MB of memory in use. ENERGY: 236440 3999.9568 20668.3423 14758.4028 253.6201 -203061.1995 2972.5799 114.2318 0.0000 52022.1428 -108271.9230 298.9720 -160294.0658 -107927.4247 298.6903 -18.4093 10.4335 765161.9016 -51.9559 -51.2240 PRESSURE: 236480 91.4411 -40.1054 -135.414 25.074 -394.265 -72.8968 -81.7876 -44.3757 -174.913 GPRESSURE: 236480 104.858 -57.6552 -126.51 3.41007 -444.897 20.1491 -120.841 -57.4778 -44.7333 PRESSAVG: 236480 121.888 -44.6669 -54.1961 31.3898 -87.2222 77.4301 -12.5082 77.1271 10.2017 GPRESSAVG: 236480 113.18 -54.1507 -59.262 22.9614 -82.2124 72.4638 -24.672 77.2239 14.1246 TIMING: 236480 CPU: 749.124, 0.00308924/step Wall: 749.124, 0.00308924/step, 0.226132 hours remaining, 238.449219 MB of memory in use. ENERGY: 236480 3943.8704 20590.6655 14659.3621 250.3491 -202886.3038 2831.3708 113.1181 0.0000 52205.9112 -108291.6565 300.0281 -160497.5677 -107936.3291 299.8098 -159.2456 -128.2576 764968.4400 14.9560 15.0307 PRESSURE: 236520 -221.705 -137.557 -76.8953 -97.5289 -81.4393 126.412 -48.1111 152.067 -639.893 GPRESSURE: 236520 -172.498 -102.748 -105.51 -4.76789 -39.4241 188.956 98.1204 54.4057 -642.316 PRESSAVG: 236520 -24.6863 -142.249 -88.8821 -85.7427 16.5366 -5.07072 -43.1953 10.2968 3.61136 GPRESSAVG: 236520 -12.4875 -141.947 -84.6279 -74.8835 6.64561 0.305692 -42.9855 5.21559 0.224768 TIMING: 236520 CPU: 749.248, 0.00309673/step Wall: 749.248, 0.00309673/step, 0.226646 hours remaining, 238.449219 MB of memory in use. ENERGY: 236520 4078.6762 20555.4246 14750.2167 249.9147 -203072.7804 2941.2544 118.6096 0.0000 52053.9499 -108324.7342 299.1548 -160378.6841 -107971.1322 299.5672 -314.3459 -284.7460 765760.9295 -1.5128 -1.8724 PRESSURE: 236560 -201.045 8.49597 234.642 2.79478 -74.007 78.8459 239.274 166.484 -421.095 GPRESSURE: 236560 -267.876 -118.555 265.555 -25.6867 -18.0298 141.537 277.697 -1.81736 -340.639 PRESSAVG: 236560 15.4963 -58.3757 -58.2587 -36.4042 42.3048 0.716561 -41.3823 58.1763 -7.55331 GPRESSAVG: 236560 6.25341 -54.9259 -60.3528 -42.3187 51.138 -9.73589 -30.0971 68.4758 -9.24344 TIMING: 236560 CPU: 749.372, 0.00310542/step Wall: 749.372, 0.00310542/step, 0.227247 hours remaining, 238.449219 MB of memory in use. ENERGY: 236560 3995.2200 20627.4320 14740.9710 250.0188 -203007.9378 2978.1255 114.8748 0.0000 51887.0687 -108414.2270 298.1957 -160301.2957 -108057.8419 298.9915 -232.0491 -208.8485 765236.6057 16.7493 16.0493 PRESSURE: 236600 -416.231 -208.288 -367.317 -260.546 149.26 -43.8462 -368.628 -23.063 -261.403 GPRESSURE: 236600 -270.514 -67.9951 -380.564 -146.205 151.876 -135.937 -339.485 66.6424 -335.764 PRESSAVG: 236600 -57.7876 88.8007 -20.6895 52.3299 27.672 -48.9522 -23.0905 13.3439 31.7855 GPRESSAVG: 236600 -48.781 87.9427 -21.2031 51.949 22.9964 -46.6627 -27.169 -0.45896 28.1639 TIMING: 236600 CPU: 749.496, 0.00310965/step Wall: 749.496, 0.00310965/step, 0.227523 hours remaining, 238.449219 MB of memory in use. ENERGY: 236600 3972.2139 20575.2925 14705.9341 281.5849 -203494.6325 3278.4729 114.0261 0.0000 52162.7273 -108404.3809 299.7799 -160567.1082 -108033.5569 299.4352 -176.1245 -151.4673 765798.3260 0.5566 0.7931 PRESSURE: 236640 -328.491 229.424 221.159 166.043 -221.598 31.9497 266.713 -26.6926 193.897 GPRESSURE: 236640 -351.974 123.823 182.38 86.6495 -90.3499 57.3256 164.922 -88.3225 168.817 PRESSAVG: 236640 -87.9123 -8.4227 96.5235 -67.5003 97.7547 34.7991 118.339 14.3481 -15.1201 GPRESSAVG: 236640 -98.3728 -9.46621 103.615 -67.8302 102.542 37.5634 110.093 10.2587 -9.32308 TIMING: 236640 CPU: 749.622, 0.00315206/step Wall: 749.622, 0.00315206/step, 0.230591 hours remaining, 238.449219 MB of memory in use. ENERGY: 236640 4024.5284 20548.9342 14755.7274 261.0290 -202644.8603 2834.2741 112.8245 0.0000 51611.9080 -108495.6347 296.6143 -160107.5427 -108138.0799 299.1580 -118.7306 -91.1690 766617.4943 -1.7592 -1.7181 PRESSURE: 236680 -8.88799 83.7312 -105.481 17.0038 -196.468 -9.26848 -91.1433 -79.3075 -74.8362 GPRESSURE: 236680 14.5088 88.5013 -91.1851 82.711 -147.607 -87.9816 -38.7137 -27.0452 -74.8334 PRESSAVG: 236680 -124.137 11.2795 -128.518 -58.4276 -34.3699 83.2798 -88.5429 9.58588 15.0847 GPRESSAVG: 236680 -122.074 8.683 -134.116 -59.8525 -34.3807 80.0377 -87.4133 16.4483 12.2148 TIMING: 236680 CPU: 749.747, 0.00311055/step Wall: 749.747, 0.00311055/step, 0.227519 hours remaining, 238.449219 MB of memory in use. ENERGY: 236680 3984.0422 20479.0293 14710.0819 264.0795 -202820.6781 2947.1023 108.8677 0.0000 51835.6198 -108491.8554 297.9000 -160327.4752 -108129.2961 298.5562 -93.3972 -69.3106 765843.5305 -47.8074 -48.0799 PRESSURE: 236720 90.679 126.042 103.344 72.6779 -26.8385 -64.864 111.154 -160.199 127.42 GPRESSURE: 236720 60.5774 145 14.1613 64.976 60.8734 -109.574 101.76 -147.014 170.943 PRESSAVG: 236720 24.751 68.2276 11.0107 7.56529 50.0856 -45.2877 17.0639 -112.865 42.1802 GPRESSAVG: 236720 26.1901 72.0531 11.1271 17.8816 49.9824 -36.7001 32.1165 -118.448 40.8792 TIMING: 236720 CPU: 749.871, 0.00311573/step Wall: 749.871, 0.00311573/step, 0.227864 hours remaining, 238.449219 MB of memory in use. ENERGY: 236720 3928.4449 20565.6637 14651.3147 249.1243 -203331.5090 3232.8656 120.4819 0.0000 52160.8467 -108422.7671 299.7691 -160583.6138 -108057.6374 299.3232 63.7535 97.4645 764794.5934 39.0056 39.0172 PRESSURE: 236760 -27.4206 14.5849 47.0085 -61.3677 -31.9994 223.127 56.9459 96.6128 347.146 GPRESSURE: 236760 -69.5045 76.8998 -7.46208 -48.0251 62.6078 234.575 57.334 106.015 350.477 PRESSAVG: 236760 30.6084 37.7902 37.1634 -24.7869 119.623 86.8301 40.3734 -28.5773 21.4536 GPRESSAVG: 236760 27.1838 31.773 36.0252 -29.508 123.27 79.0588 30.7469 -23.5943 21.4371 TIMING: 236760 CPU: 749.994, 0.00307727/step Wall: 749.994, 0.00307727/step, 0.225017 hours remaining, 238.449219 MB of memory in use. ENERGY: 236760 3967.3317 20575.6915 14726.4281 255.9766 -203275.4022 3085.1824 117.7811 0.0000 52152.4220 -108394.5890 299.7207 -160547.0110 -108034.1434 299.2403 95.9087 114.5268 766228.9264 57.2284 57.2970 PRESSURE: 236800 -145.358 102.828 -20.9889 26.8275 -231.363 137.895 34.907 -21.2351 -306.482 GPRESSURE: 236800 -145.88 90.3642 -42.9794 -8.55808 -293.047 187.418 -37.0985 -33.1289 -187.332 PRESSAVG: 236800 -145.772 27.2999 -52.2248 -49.4787 91.9158 129.454 -12.9095 -17.3593 17.7664 GPRESSAVG: 236800 -139.844 42.1892 -52.1107 -50.0141 80.155 130.395 -17.9912 -13.6516 22.74 TIMING: 236800 CPU: 750.119, 0.00311234/step Wall: 750.119, 0.00311234/step, 0.227546 hours remaining, 238.449219 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: 236800 3948.6348 20535.1931 14667.4269 273.5016 -202517.9189 2559.1743 109.1849 0.0000 51883.2009 -108541.6024 298.1735 -160424.8033 -108174.0938 299.3141 -227.7341 -208.7531 766791.8682 -12.0301 -12.3162 PRESSURE: 236840 -47.5039 -181.804 152.679 -267.835 -177.372 -25.8373 210.869 -99.4671 -59.9596 GPRESSURE: 236840 -32.5935 -51.2752 191.817 -323.873 -57.0008 -51.7228 107.499 -125.613 -105.503 PRESSAVG: 236840 -33.1039 61.6548 88.0124 -21.6354 46.7016 180.487 153.426 57.7865 -25.1973 GPRESSAVG: 236840 -37.252 52.1573 88.7543 -24.9469 53.5396 183.878 160.073 51.9548 -26.7281 TIMING: 236840 CPU: 750.243, 0.0031115/step Wall: 750.243, 0.0031115/step, 0.227451 hours remaining, 238.449219 MB of memory in use. ENERGY: 236840 4023.4834 20427.7750 14710.9370 242.5126 -202749.6620 2842.0299 106.3889 0.0000 51851.7655 -108544.7697 297.9928 -160396.5352 -108179.2729 298.8728 -94.9451 -65.0324 765674.9450 -3.8666 -3.4802 PRESSURE: 236880 -110.69 287.348 -76.7384 263.637 172.999 -14.0911 -78.64 15.128 80.5443 GPRESSURE: 236880 -99.1476 187.332 -133.602 175.285 186.895 -120.893 -41.9021 -12.3093 134.108 PRESSAVG: 236880 45.2386 39.3505 -37.4348 -18.5369 -26.0048 -108.164 -6.08127 -128.294 -45.7026 GPRESSAVG: 236880 50.2558 45.4113 -27.4484 -16.7146 -29.6881 -111.885 -22.2974 -126.697 -46.7942 TIMING: 236880 CPU: 750.367, 0.00308455/step Wall: 750.367, 0.00308455/step, 0.225447 hours remaining, 238.449219 MB of memory in use. ENERGY: 236880 3957.8452 20455.1805 14578.6519 273.4580 -203145.3269 3065.7150 110.3843 0.0000 52319.2168 -108384.8752 300.6793 -160704.0920 -108015.8687 298.8297 47.6176 73.9518 766025.4375 -8.8229 -8.7422 PRESSURE: 236920 298.301 -0.108857 103.016 19.2368 -89.6163 -99.4689 61.0761 -3.70649 156.283 GPRESSURE: 236920 219.357 -65.3747 37.1188 41.6147 59.7236 -61.9031 137.632 26.9344 170.448 PRESSAVG: 236920 -66.171 -104.492 43.5158 -104.869 63.2875 -37.687 13.2644 34.1566 -7.91612 GPRESSAVG: 236920 -71.5913 -110.469 28.8051 -107.023 71.3797 -33.7977 25.7894 31.0596 -10.5976 TIMING: 236920 CPU: 750.491, 0.00310966/step Wall: 750.491, 0.00310966/step, 0.227247 hours remaining, 238.449219 MB of memory in use. ENERGY: 236920 3932.8143 20466.5757 14699.3988 257.1265 -203074.7966 3026.1746 112.2781 0.0000 52153.0230 -108427.4057 299.7241 -160580.4287 -108063.0607 299.2986 121.6559 149.8428 766550.4281 -3.5999 -3.6031 PRESSURE: 236960 198.867 -254.168 121.509 -252.246 89.1651 -106.345 119.991 -34.6848 315.432 GPRESSURE: 236960 278.603 -207.924 87.3919 -289.401 70.2095 -157.169 76.1484 -178.779 320.032 PRESSAVG: 236960 3.99813 -86.3724 16.8734 -71.7497 -88.6223 -86.7038 4.47121 -6.2425 -46.1075 GPRESSAVG: 236960 4.77792 -86.272 19.2286 -66.1173 -93.9504 -84.6229 7.62925 -0.446341 -40.6628 TIMING: 236960 CPU: 750.615, 0.00310548/step Wall: 750.615, 0.00310548/step, 0.226907 hours remaining, 238.449219 MB of memory in use. ENERGY: 236960 3938.2685 20652.7076 14727.8767 246.9780 -203337.7349 3289.3059 119.8802 0.0000 52112.6513 -108250.0666 299.4921 -160362.7179 -107883.3180 298.8759 201.1547 222.9484 765711.3887 -43.5772 -43.2784 PRESSURE: 237000 -53.4437 -102.452 -95.9151 -127.158 -81.3547 -57.4241 -74.2011 -16.7056 18.2268 GPRESSURE: 237000 -34.9235 -75.7576 -112.112 -60.8622 8.88815 -5.11398 -72.319 101.582 -7.71601 PRESSAVG: 237000 8.00717 -48.4527 43.2465 -56.5205 -8.90872 -48.003 49.2328 18.5008 -14.2042 GPRESSAVG: 237000 9.32376 -43.9827 48.2133 -55.3091 -11.9875 -53.0512 44.2452 15.6439 -12.7965 TIMING: 237000 CPU: 750.741, 0.00313205/step Wall: 750.741, 0.00313205/step, 0.228814 hours remaining, 238.449219 MB of memory in use. ENERGY: 237000 3980.1249 20713.5392 14626.8798 250.3636 -202943.1703 3048.8987 113.2066 0.0000 51968.7922 -108241.3653 298.6654 -160210.1575 -107886.1291 300.0516 -38.8572 -11.2505 766850.1828 -5.0353 -5.1534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 237000 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: 237040 114.768 -30.2678 -51.8995 -78.1233 255.157 -72.8397 17.4497 -88.1667 -83.1189 GPRESSURE: 237040 170.531 -62.4598 -41.8612 -149.152 186.011 1.54565 -57.081 -58.1456 29.9345 PRESSAVG: 237040 -83.0573 1.53687 -97.3787 -36.9631 -13.8013 -36.8662 -56.8567 -40.5152 31.9436 GPRESSAVG: 237040 -85.6292 -4.86762 -94.5879 -33.7822 -8.57833 -38.2413 -72.7295 -34.1129 28.5451 TIMING: 237040 CPU: 750.98, 0.00598886/step Wall: 750.98, 0.00598886/step, 0.437453 hours remaining, 238.449219 MB of memory in use. ENERGY: 237040 3986.2618 20516.2204 14684.1619 279.2739 -203174.6463 3035.2313 115.3832 0.0000 52334.3315 -108223.7823 300.7661 -160558.1138 -107866.6464 299.6456 95.6021 128.8256 765198.7909 -21.6384 -21.8875 PRESSURE: 237080 -170.07 192.552 -15.2105 158.415 -79.2011 -27.4222 100.487 -59.0198 204.092 GPRESSURE: 237080 -216.303 178.126 45.7806 125.357 -8.58198 -93.0606 18.8471 -36.5427 246.754 PRESSAVG: 237080 1.66656 69.4241 -84.7562 21.6795 119.646 -29.3274 11.0375 -45.1783 -0.558564 GPRESSAVG: 237080 2.64494 74.2252 -88.1813 13.3717 115.27 -26.4819 21.8975 -42.1931 2.66807 TIMING: 237080 CPU: 751.104, 0.00309157/step Wall: 751.104, 0.00309157/step, 0.225787 hours remaining, 238.449219 MB of memory in use. ENERGY: 237080 3939.2462 20589.2520 14713.9816 252.2920 -202931.4984 2948.5953 109.3367 0.0000 52162.3170 -108216.4776 299.7776 -160378.7947 -107854.4576 299.5448 -15.0596 7.2896 765581.4741 40.2513 40.1945 PRESSURE: 237120 -182.743 130.596 -99.5003 89.9999 -0.942544 230.347 26.6383 132.369 -304.745 GPRESSURE: 237120 -98.3113 184.905 -12.6851 61.5186 -0.174029 260.793 67.4613 130.113 -311.357 PRESSAVG: 237120 -56.5863 33.2112 -23.4356 2.15372 35.0541 152.211 92.0694 89.579 -4.37167 GPRESSAVG: 237120 -47.101 32.645 -25.3916 1.56907 30.0238 148.494 103.545 82.3892 -8.45185 TIMING: 237120 CPU: 751.227, 0.00307743/step Wall: 751.227, 0.00307743/step, 0.224721 hours remaining, 238.464844 MB of memory in use. ENERGY: 237120 4053.0896 20465.9673 14626.7950 269.4349 -202448.8663 2679.5568 106.4226 0.0000 52081.1339 -108166.4662 299.3110 -160247.6001 -107816.5724 299.6399 -162.8101 -136.6141 766713.6515 -8.6346 -8.5097 PRESSURE: 237160 -109.551 -49.6874 -179.4 -98.8351 -114.952 55.4568 -62.116 -12.4355 -370.465 GPRESSURE: 237160 -134.993 -175.993 -204.765 -12.7683 -178.94 59.2546 18.4722 77.4134 -229.2 PRESSAVG: 237160 -42.1295 88.1942 -36.8151 33.4876 76.905 171.432 86.7652 95.6023 -19.2649 GPRESSAVG: 237160 -46.5955 87.002 -26.467 39.6718 80.728 176.464 78.4028 99.8286 -18.8601 TIMING: 237160 CPU: 751.35, 0.00307105/step Wall: 751.35, 0.00307105/step, 0.224221 hours remaining, 238.464844 MB of memory in use. ENERGY: 237160 4081.0361 20542.9132 14712.8293 262.4970 -202648.9300 2768.3435 111.9844 0.0000 51920.3087 -108249.0176 298.3867 -160169.3264 -107884.3488 299.7952 -198.3229 -181.0442 766468.3951 5.1702 5.0908 PRESSURE: 237200 -44.3375 22.3398 201.929 6.1526 -271.286 71.174 266.332 -13.7751 306.463 GPRESSURE: 237200 87.2585 -5.3451 188.386 -23.5398 -235.549 38.7231 142.924 23.2388 252.429 PRESSAVG: 237200 155.931 -16.2997 -103.013 -47.9968 -56.862 40.5745 -10.6097 -31.5281 9.31163 GPRESSAVG: 237200 155.398 -15.6277 -119.103 -46.9534 -53.753 36.6967 -13.5745 -32.1733 6.19313 TIMING: 237200 CPU: 751.474, 0.00311175/step Wall: 751.474, 0.00311176/step, 0.227158 hours remaining, 238.464844 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: 237200 4040.6600 20446.2207 14712.2647 239.3584 -202792.2492 2877.2058 109.3499 0.0000 52088.3044 -108278.8853 299.3522 -160367.1897 -107911.0894 299.3250 -3.0535 34.7129 764938.2289 36.1270 35.9459 PRESSURE: 237240 -516.72 307.371 45.1663 290.487 -311.635 44.552 49.7517 -100.695 -86.6388 GPRESSURE: 237240 -594.575 173.856 37.0443 207.696 -305.471 44.5093 102.951 6.47941 69.344 PRESSAVG: 237240 -30.0934 -23.846 -29.021 -39.9803 -177.587 132.922 8.68049 2.53053 42.2654 GPRESSAVG: 237240 -31.0728 -26.2402 -16.59 -50.5276 -178.834 135.421 7.8 7.07314 46.3891 TIMING: 237240 CPU: 751.599, 0.0031164/step Wall: 751.599, 0.0031164/step, 0.227462 hours remaining, 238.464844 MB of memory in use. ENERGY: 237240 4003.3422 20560.1179 14685.2133 240.2906 -202901.9721 2878.4486 113.5609 0.0000 52062.3677 -108358.6310 299.2031 -160420.9987 -107998.2872 298.7539 -304.9979 -276.9007 766492.4143 -55.1385 -54.5058 PRESSURE: 237280 121.861 -29.9201 233.646 -56.3755 -172.209 -66.1402 174.036 -168.636 -196.177 GPRESSURE: 237280 166.09 103.039 187.827 -49.1875 -153.997 -93.9769 277.993 -111.778 -193.497 PRESSAVG: 237280 40.6604 60.5791 56.3028 36.6308 0.174645 232.365 37.3525 114.693 19.7808 GPRESSAVG: 237280 45.877 63.268 61.9592 52.4796 1.32451 237.334 43.1462 102.353 11.7268 TIMING: 237280 CPU: 751.722, 0.00308787/step Wall: 751.722, 0.00308786/step, 0.225346 hours remaining, 238.464844 MB of memory in use. ENERGY: 237280 3940.1279 20492.7634 14865.0112 243.9010 -203195.7747 3068.6282 108.1569 0.0000 52057.5102 -108419.6760 299.1752 -160477.1862 -108050.4154 299.5304 -82.1748 -60.4682 764342.4155 20.2053 19.6428 PRESSURE: 237320 13.8989 -93.3982 -153.284 -118.028 9.03448 151.195 -233.304 130.89 -161.509 GPRESSURE: 237320 -40.5424 -12.2098 -142.221 -101.711 37.7765 113.913 -198.83 103.104 -53.0946 PRESSAVG: 237320 170.747 -29.2637 129.566 -59.8542 -90.5388 -12.4825 53.5783 -84.4511 -37.135 GPRESSAVG: 237320 169.159 -19.4999 126.463 -78.2093 -94.0228 -15.1107 46.0467 -85.7106 -30.8266 TIMING: 237320 CPU: 751.847, 0.00311002/step Wall: 751.847, 0.00311002/step, 0.226928 hours remaining, 238.464844 MB of memory in use. ENERGY: 237320 3958.1600 20428.0299 14703.7614 259.2143 -202993.7798 2887.8621 109.2301 0.0000 52323.4866 -108324.0353 300.7038 -160647.5219 -107958.4545 299.7362 -46.1918 -18.6201 764078.4881 14.3576 14.7698 PRESSURE: 237360 -399.721 6.24766 410.966 3.23362 -470.466 -222.818 289.065 -196.343 145.75 GPRESSURE: 237360 -300.982 -45.1358 422.247 23.3703 -432.317 -303.068 147.643 -199.595 85.1047 PRESSAVG: 237360 53.3301 -13.8779 120.413 -20.9546 11.575 -111.898 13.1475 -90.6152 24.2992 GPRESSAVG: 237360 44.9253 -29.2399 114.71 -6.76881 24.9112 -116.931 16.0605 -78.8276 20.2445 TIMING: 237360 CPU: 751.972, 0.00313923/step Wall: 751.972, 0.00313923/step, 0.229024 hours remaining, 238.464844 MB of memory in use. ENERGY: 237360 3973.8114 20576.0688 14753.5216 249.9540 -202824.2617 2663.7786 117.7328 0.0000 52252.5634 -108236.8311 300.2962 -160489.3945 -107880.7714 300.1626 -241.4790 -216.0646 765232.1517 29.7348 30.0270 PRESSURE: 237400 75.8223 105.096 84.0751 117.409 -335.263 -56.3067 -62.1101 20.2064 49.7031 GPRESSURE: 237400 -4.87719 155.957 131.218 66.6184 -285.853 43.7671 88.7801 13.8672 169.452 PRESSAVG: 237400 -5.99339 37.6527 267.662 43.6618 -25.6456 -40.6937 131.733 10.496 9.05176 GPRESSAVG: 237400 -3.47916 38.5467 260.402 33.2903 -34.9325 -36.7399 123.587 3.30503 13.8052 TIMING: 237400 CPU: 752.097, 0.00311111/step Wall: 752.097, 0.00311111/step, 0.226938 hours remaining, 238.464844 MB of memory in use. ENERGY: 237400 4004.2258 20632.7089 14691.8266 257.1474 -202853.7257 2816.7340 112.5770 0.0000 52008.9624 -108329.5436 298.8962 -160338.5060 -107975.1649 299.2969 -69.9126 -40.4261 765054.5997 -7.5291 -8.2022 PRESSURE: 237440 -459.709 -141.273 55.9954 -136.894 6.50945 108.035 -15.7951 213.157 177.959 GPRESSURE: 237440 -318.996 1.15071 -12.9285 -27.6893 54.5603 154.655 -11.1455 145.233 56.0991 PRESSAVG: 237440 19.8721 30.9187 90.6167 38.7952 75.1205 -3.62508 -21.5818 102.07 -96.052 GPRESSAVG: 237440 28.7457 36.4682 99.3213 47.9073 74.4016 -9.32161 -17.3387 101.46 -104.126 TIMING: 237440 CPU: 752.221, 0.0030947/step Wall: 752.221, 0.0030947/step, 0.225707 hours remaining, 238.464844 MB of memory in use. ENERGY: 237440 4029.4371 20523.7404 14706.3277 258.7167 -203014.3283 3142.6563 113.5964 0.0000 51922.0925 -108317.7611 298.3970 -160239.8536 -107946.8212 299.1131 -91.7470 -69.4455 764650.7116 -0.3531 -0.3261 PRESSURE: 237480 -312.777 -167.283 1.11691 -152.463 -130.132 21.9363 -17.8121 79.0807 -125.183 GPRESSURE: 237480 -332.578 -161.767 119.017 -216.063 -30.5569 25.9648 -125.679 49.122 -127.011 PRESSAVG: 237480 -104.792 -29.1562 41.02 -20.7698 -58.8659 -38.411 -4.34917 42.7076 51.3153 GPRESSAVG: 237480 -105.941 -33.5602 49.5532 -29.0996 -61.9745 -43.7291 -1.36076 55.6759 55.2547 TIMING: 237480 CPU: 752.346, 0.00312231/step Wall: 752.346, 0.00312232/step, 0.227686 hours remaining, 238.464844 MB of memory in use. ENERGY: 237480 4014.5763 20357.5108 14696.3123 247.1935 -203027.6928 3044.6357 125.0739 0.0000 52137.6046 -108404.7857 299.6355 -160542.3903 -108030.6713 299.0793 -189.3640 -163.3818 765413.4960 -37.4477 -37.5536 PRESSURE: 237520 -103.706 102.718 115.101 83.9569 367.936 -36.6523 126.041 -20.8457 278.26 GPRESSURE: 237520 63.0377 132.556 134.814 14.5173 292.72 -121.069 14.7848 7.11774 259.555 PRESSAVG: 237520 -68.6488 -15.1913 151.957 -15.7756 122.867 72.1989 139.714 105.512 25.7808 GPRESSAVG: 237520 -73.4891 -18.6352 140.958 -15.2857 127.187 85.666 143.074 86.3913 25.2438 TIMING: 237520 CPU: 752.47, 0.00309834/step Wall: 752.47, 0.00309834/step, 0.225903 hours remaining, 238.464844 MB of memory in use. ENERGY: 237520 3932.6407 20581.7527 14676.3607 261.2339 -203477.0220 3363.8920 128.4010 0.0000 52106.0249 -108426.7161 299.4540 -160532.7410 -108068.6668 298.8796 180.8302 205.1042 764660.6779 26.6664 26.3140 PRESSURE: 237560 -8.98807 -40.7899 -55.5171 -101.211 -72.4988 -204.661 -12.6157 -174.665 -205.462 GPRESSURE: 237560 -93.8972 -23.9182 -8.574 -144.64 44.8012 -210.797 -27.6955 -133.475 -152.721 PRESSAVG: 237560 -140.364 -11.9065 48.3114 -43.256 59.4254 -56.1566 85.8734 -36.2927 28.3136 GPRESSAVG: 237560 -142.564 1.4689 46.7524 -51.1941 59.8601 -55.8857 77.8138 -29.3577 30.7388 TIMING: 237560 CPU: 752.593, 0.00309001/step Wall: 752.593, 0.00309001/step, 0.225262 hours remaining, 238.464844 MB of memory in use. ENERGY: 237560 4030.8331 20388.8300 14731.8830 252.7595 -202849.5617 2858.3172 125.4156 0.0000 51895.8073 -108565.7159 298.2459 -160461.5233 -108186.3442 298.8231 -95.6495 -67.2724 766059.4040 -17.5416 -17.3216 PRESSURE: 237600 -159.048 -79.515 225.411 -182.342 120.433 -14.9254 299.683 9.781 -298.477 GPRESSURE: 237600 -88.129 -21.6191 237.909 -122.474 80.2246 57.1982 208.83 -6.03715 -240.031 PRESSAVG: 237600 -136.922 -71.5858 131.311 -163.228 76.7789 -51.0354 192.202 -24.3617 -40.4854 GPRESSAVG: 237600 -136.886 -81.7631 134.412 -150.529 74.4687 -56.6525 201.154 -20.9559 -38.6335 TIMING: 237600 CPU: 752.717, 0.00310233/step Wall: 752.717, 0.00310234/step, 0.226126 hours remaining, 238.464844 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: 237600 3918.8567 20539.9928 14723.0296 241.2881 -203014.0933 2979.6456 121.1869 0.0000 51849.5375 -108640.5560 297.9800 -160490.0936 -108280.6599 298.0542 -112.3641 -82.6453 765384.2044 -33.5429 -33.6836 PRESSURE: 237640 -462.745 -165.129 -147.127 -242.489 -50.5515 159.549 -135.05 209.3 -354.017 GPRESSURE: 237640 -444.652 -45.0403 -143.054 -260.516 -85.3425 169.528 -98.9089 147.677 -265.473 PRESSAVG: 237640 -93.1558 -30.0958 114.009 -120.505 163.317 33.199 153.055 65.4391 -49.8163 GPRESSAVG: 237640 -86.5778 -27.1398 111.426 -124.651 152.693 35.7372 153.622 59.3517 -46.023 TIMING: 237640 CPU: 752.841, 0.00310325/step Wall: 752.841, 0.00310325/step, 0.226158 hours remaining, 238.464844 MB of memory in use. ENERGY: 237640 3987.6224 20421.0644 14744.1809 264.8890 -203165.4303 2963.3169 113.2764 0.0000 51986.2340 -108684.8462 298.7656 -160671.0802 -108329.7601 298.4845 -289.1044 -265.1560 764770.6050 6.7816 6.6974 PRESSURE: 237680 -298.741 -20.7147 92.3787 -95.9999 -100.591 -41.6577 115 0.85941 7.88399 GPRESSURE: 237680 -284.044 -132.026 126.223 -59.7233 -54.5305 -40.0857 90.8519 21.8975 12.0454 PRESSAVG: 237680 -81.1699 -130.365 162.87 -205.155 77.9369 -36.8424 171.67 7.36808 -1.84657 GPRESSAVG: 237680 -86.4231 -124.763 162.597 -202.916 87.4631 -35.6462 165.542 16.3751 -6.79293 TIMING: 237680 CPU: 752.967, 0.00314094/step Wall: 752.967, 0.00314094/step, 0.22887 hours remaining, 238.464844 MB of memory in use. ENERGY: 237680 3981.4258 20490.0983 14726.3621 229.5113 -203067.4396 3122.1186 113.5198 0.0000 51757.5857 -108646.8180 297.4516 -160404.4037 -108289.3931 298.7879 -130.4826 -108.8429 764232.1648 -1.6932 -1.9176 PRESSURE: 237720 199.22 -206.877 -36.3802 -199.125 330.064 -21.8817 21.8258 -41.4024 223.094 GPRESSURE: 237720 281.065 -218.323 -142.93 -111.171 287.881 99.1182 -14.8705 16.8615 268.74 PRESSAVG: 237720 -19.5044 -28.3252 67.9063 -59.0243 40.9992 -15.684 116.938 -9.57799 -14.0891 GPRESSAVG: 237720 -12.327 -31.1076 74.1269 -65.8147 33.6397 -20.0599 114.239 -15.7832 -14.4761 TIMING: 237720 CPU: 753.092, 0.0031304/step Wall: 753.092, 0.0031304/step, 0.228067 hours remaining, 238.464844 MB of memory in use. ENERGY: 237720 3946.0267 20458.8228 14718.4536 244.8885 -202970.9838 2969.4733 108.4430 0.0000 51969.8431 -108555.0328 298.6714 -160524.8760 -108186.0814 298.6191 250.7925 279.2285 764633.1647 2.4686 2.2789 PRESSURE: 237760 192.763 44.825 58.3395 87.6122 139.286 -47.2489 99.4337 -149.849 210.528 GPRESSURE: 237760 213.171 48.6076 123.176 88.6985 200.653 -98.0447 94.5389 -331.322 199.764 PRESSAVG: 237760 -12.0279 -51.2653 37.4981 -27.9859 -36.7649 151.815 85.5577 83.1981 -0.402843 GPRESSAVG: 237760 -22.2826 -55.9797 29.4921 -17.2402 -27.8401 150.856 90.9666 75.3642 0.811466 TIMING: 237760 CPU: 753.217, 0.00311434/step Wall: 753.217, 0.00311434/step, 0.226862 hours remaining, 238.464844 MB of memory in use. ENERGY: 237760 4006.1492 20557.5300 14671.2007 254.1908 -203091.8476 2818.6926 106.5129 0.0000 52101.2608 -108576.3106 299.4267 -160677.5714 -108220.1766 298.7937 180.8590 204.5295 763677.9106 -16.3986 -16.4371 PRESSURE: 237800 -480.806 103.658 -46.1234 126.507 -100.453 311.396 -41.4706 174.983 13.4581 GPRESSURE: 237800 -388.929 164.902 29.9272 123.903 -192.472 309.478 5.59352 99.7941 91.6862 PRESSAVG: 237800 33.7245 -39.5022 25.3932 7.27623 2.21618 -0.859881 55.982 -110.771 -10.2073 GPRESSAVG: 237800 40.4625 -32.7439 26.8517 1.44828 -2.65703 4.82394 56.0331 -103.389 -12.7235 TIMING: 237800 CPU: 753.341, 0.00309501/step Wall: 753.341, 0.00309501/step, 0.22542 hours remaining, 238.464844 MB of memory in use. ENERGY: 237800 3923.8579 20542.5912 14686.0802 245.2312 -202765.9559 2783.1991 104.5496 0.0000 51889.9568 -108590.4900 298.2123 -160480.4468 -108226.8423 298.7419 -189.2669 -163.2382 765471.4943 8.5778 8.3607 PRESSURE: 237840 32.7828 38.2734 31.6311 36.4452 -522.233 188.595 45.8672 94.9139 -203.963 GPRESSURE: 237840 88.8799 46.1303 -4.53257 -41.9921 -437.568 256.443 31.8034 24.3419 -258.898 PRESSAVG: 237840 -31.9354 -8.90787 62.6593 -11.5051 -65.9149 103.035 61.5999 -22.2686 -2.35775 GPRESSAVG: 237840 -34.4177 -12.3331 66.9716 -9.0031 -62.2635 97.6309 62.6575 -20.4473 -1.41207 TIMING: 237840 CPU: 753.465, 0.00310367/step Wall: 753.465, 0.00310366/step, 0.226016 hours remaining, 238.464844 MB of memory in use. ENERGY: 237840 3964.2531 20511.1948 14733.8547 264.8049 -202822.8289 2815.9853 109.1407 0.0000 51894.2169 -108529.3785 298.2368 -160423.5954 -108172.7286 298.8191 -231.1378 -202.5287 765684.0266 -33.4027 -32.6978 PRESSURE: 237880 -125.932 -69.0071 -315.263 -79.4553 -314.56 85.6396 -241.629 36.5406 74.4968 GPRESSURE: 237880 -93.8111 -10.2676 -333.253 -48.5775 -298.318 134.362 -248.148 -7.33172 114.32 PRESSAVG: 237880 65.8743 31.995 -121.663 27.8325 63.4383 15.6131 -81.3654 -54.8689 0.458951 GPRESSAVG: 237880 66.7944 31.023 -129.029 27.5779 60.4891 20.9148 -79.9043 -54.7634 0.798256 TIMING: 237880 CPU: 753.589, 0.00309589/step Wall: 753.589, 0.00309589/step, 0.225415 hours remaining, 238.464844 MB of memory in use. ENERGY: 237880 3972.1383 20660.9718 14739.9933 250.2773 -202687.6336 2691.8307 110.0808 0.0000 51757.7324 -108504.6091 297.4524 -160262.3415 -108157.1854 299.1243 -121.9986 -92.6030 765521.2810 43.2572 42.6939 PRESSURE: 237920 -283.105 216.905 -46.7137 215.938 -13.5583 24.6059 -8.19484 7.52419 83.8671 GPRESSURE: 237920 -245.746 152.296 -16.5959 89.1077 36.5774 11.5875 -27.2061 40.5003 67.4447 PRESSAVG: 237920 -22.2446 -14.8554 -220.801 -23.4997 76.4029 -116.788 -151.242 -137.556 -20.1082 GPRESSAVG: 237920 -17.9872 -25.9211 -213.093 -25.3188 73.4438 -117.103 -155.064 -141.467 -20.0902 TIMING: 237920 CPU: 753.714, 0.00313809/step Wall: 753.714, 0.00313809/step, 0.228453 hours remaining, 238.667969 MB of memory in use. ENERGY: 237920 4046.1925 20614.0743 14713.8744 221.4660 -203149.3473 2964.2180 112.5698 0.0000 51938.6157 -108538.3366 298.4919 -160476.9523 -108180.0269 298.9147 -70.9321 -47.2412 764384.1130 11.3500 11.7888 PRESSURE: 237960 -251.159 -15.8399 -155.253 -42.1669 205.372 183.684 -110.665 156.285 219.564 GPRESSURE: 237960 -226.135 8.51602 -174.312 -34.1361 211.083 222.831 -22.1552 129.532 261.764 PRESSAVG: 237960 -144.842 5.49464 -142.103 -12.0626 176.604 71.6978 -105.115 51.3773 35.8713 GPRESSAVG: 237960 -151.661 18.5996 -146.941 -8.14883 184.28 65.5055 -95.4363 55.63 35.8064 TIMING: 237960 CPU: 753.838, 0.00310077/step Wall: 753.838, 0.00310077/step, 0.225702 hours remaining, 238.667969 MB of memory in use. ENERGY: 237960 3944.4588 20553.6251 14733.4129 253.7800 -203099.1578 2901.1210 114.0180 0.0000 52099.0860 -108499.6559 299.4142 -160598.7419 -108139.6455 298.6339 57.9260 82.2373 763649.4325 22.5443 22.8084 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 150.664 -158.358 108.283 -180.385 92.4842 -211.968 102.63 -219.76 396.568 GPRESSURE: 238000 164.169 -209.869 78.7474 -164.143 150.147 -206.499 98.7264 -242.385 427.085 PRESSAVG: 238000 11.8423 -28.2108 -76.656 -51.0394 19.7117 33.9909 -54.4741 13.0841 -8.91508 GPRESSAVG: 238000 11.1452 -33.5095 -71.7728 -52.0723 14.5374 33.2299 -65.0025 16.3877 -2.871 TIMING: 238000 CPU: 754.097, 0.00647765/step Wall: 754.097, 0.00647766/step, 0.471429 hours remaining, 238.667969 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: 238000 3931.2748 20476.7302 14765.6517 230.1564 -203451.7354 3310.8918 115.7466 0.0000 52191.0408 -108430.2430 299.9426 -160621.2838 -108063.9715 299.3626 213.2386 247.1338 763721.4160 7.5463 7.6039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 238000 PRESSURE: 238040 -87.2936 11.7384 -161.884 16.188 116.746 -18.067 -265.078 31.0161 -112.439 GPRESSURE: 238040 25.0724 80.5224 -104.451 22.9275 -24.0186 134.998 -234.535 -52.843 -17.3253 PRESSAVG: 238040 -33.0524 113.888 -19.9243 102.97 -2.45861 -103.306 -74.2353 -79.6758 6.31687 GPRESSAVG: 238040 -31.1145 117.419 -21.8664 95.7584 -0.0846238 -97.3713 -80.6747 -97.6977 0.312708 TIMING: 238040 CPU: 754.239, 0.00355398/step Wall: 754.239, 0.00355398/step, 0.258611 hours remaining, 238.667969 MB of memory in use. ENERGY: 238040 4003.6237 20435.0303 14726.8283 260.9102 -203346.8596 3105.2783 114.7045 0.0000 52263.0034 -108437.4810 300.3562 -160700.4844 -108075.8039 299.0643 -27.6624 -5.4238 764484.3738 -9.7314 -10.2955 PRESSURE: 238080 82.0941 307.265 237.985 326.385 -203.486 -186.118 158.109 -147.545 -117.947 GPRESSURE: 238080 -22.6391 372.462 202.249 291.135 -49.9899 -101.487 228.691 -184.129 -97.7487 PRESSAVG: 238080 -13.9712 71.8973 64.8861 84.476 14.506 -46.1518 -31.9504 0.73459 25.2228 GPRESSAVG: 238080 -12.2082 69.2941 67.9569 96.206 13.2995 -50.5363 -20.7363 17.047 25.4051 TIMING: 238080 CPU: 754.363, 0.00308965/step Wall: 754.363, 0.00308965/step, 0.224789 hours remaining, 238.667969 MB of memory in use. ENERGY: 238080 4051.5918 20436.9281 14814.8606 266.1605 -203391.6578 3177.1249 114.4810 0.0000 52213.5143 -108316.9967 300.0718 -160530.5110 -107951.4630 298.9877 -79.7794 -56.7926 765678.6743 8.5859 8.8321 PRESSURE: 238120 51.8699 81.5229 -29.9301 108.35 415.353 236.013 -60.3781 210.627 -204.242 GPRESSURE: 238120 158.991 118.035 -4.92103 90.7447 326.061 195.639 -24.2607 223.071 -171.696 PRESSAVG: 238120 -101.437 106.26 24.8247 131.725 -52.0652 153.69 -37.9557 148.635 -14.0274 GPRESSAVG: 238120 -100.761 106.578 26.1403 120.985 -51.8828 160.822 -47.0676 142.943 -14.7375 TIMING: 238120 CPU: 754.486, 0.0030856/step Wall: 754.486, 0.0030856/step, 0.22446 hours remaining, 238.667969 MB of memory in use. ENERGY: 238120 3926.2875 20528.5485 14850.9910 252.5179 -202885.8705 3017.1374 119.8853 0.0000 51903.3411 -108287.1617 298.2892 -160190.5028 -107926.5103 299.1589 87.6602 104.4517 765974.3191 -55.8432 -55.7936 PRESSURE: 238160 391.418 76.171 116.756 128.417 -53.9638 -104.081 164.723 -130.162 241.279 GPRESSURE: 238160 317.951 76.4381 107.052 191.762 103.001 -125.541 142.474 -110.576 241.977 PRESSAVG: 238160 29.3069 59.7191 54.0581 95.5293 -73.8245 -74.4679 73.7358 -103.663 -3.75937 GPRESSAVG: 238160 26.8062 56.0985 49.5033 100.635 -69.8721 -83.4212 72.4771 -105.279 -4.6091 TIMING: 238160 CPU: 754.61, 0.00310192/step Wall: 754.61, 0.00310192/step, 0.225613 hours remaining, 238.667969 MB of memory in use. ENERGY: 238160 4049.0925 20423.3369 14756.2761 254.1162 -203034.9408 3183.0407 119.0862 0.0000 51967.6723 -108282.3200 298.6589 -160249.9922 -107925.9013 298.9800 192.9112 220.9763 765433.2038 -16.0923 -15.8917 PRESSURE: 238200 -97.0529 199.904 -165.794 233.543 -322.634 -369.235 -67.4129 -329.702 -83.6329 GPRESSURE: 238200 -37.8731 272.367 -125.117 99.6068 -283.149 -339.324 -111.646 -254.29 -118.868 PRESSAVG: 238200 68.3568 106.795 -95.6632 148.992 -23.3857 -119.869 -16.0554 -117.32 -25.6799 GPRESSAVG: 238200 68.8624 107.384 -89.0841 143.767 -22.5432 -120.225 -21.1317 -112.298 -26.2215 TIMING: 238200 CPU: 754.734, 0.00308596/step Wall: 754.734, 0.00308596/step, 0.224418 hours remaining, 238.667969 MB of memory in use. ENERGY: 238200 3992.2807 20539.6879 14754.4930 244.4298 -203127.7580 3132.2292 113.7417 0.0000 52091.4509 -108259.4449 299.3703 -160350.8958 -107896.5233 299.7403 -167.7732 -146.6300 765815.5405 6.4304 6.6992 PRESSURE: 238240 -192.727 -99.1164 -269.27 -93.3375 185.729 -158.377 -205.481 -20.0963 39.4828 GPRESSURE: 238240 -233.003 -93.8324 -308.526 -5.98624 225.821 -104.661 -210.131 -57.5615 130.836 PRESSAVG: 238240 59.0648 -21.836 -111.267 -4.37614 -9.82146 -274.951 -30.5152 -178.344 -27.0833 GPRESSAVG: 238240 62.3445 -23.6383 -112.681 6.46878 -14.1048 -274.021 -25.3432 -172.308 -27.9102 TIMING: 238240 CPU: 754.857, 0.0030903/step Wall: 754.857, 0.0030903/step, 0.224699 hours remaining, 238.667969 MB of memory in use. ENERGY: 238240 3986.1135 20491.7158 14720.8062 250.9217 -202938.2285 3047.9467 121.9964 0.0000 52067.8635 -108250.8648 299.2347 -160318.7283 -107892.3321 299.4383 10.8283 41.2179 765317.3284 7.3867 6.7765 PRESSURE: 238280 -127.227 -245.771 -223.164 -226.405 -328.121 10.4778 -207.683 135.382 26.9161 GPRESSURE: 238280 -80.9366 -218.911 -137.193 -231.326 -292.1 -57.0818 -202.405 162.585 6.5243 PRESSAVG: 238280 -13.7564 -14.6802 -155.143 -3.46002 -12.7852 -118.918 -105.424 15.6585 14.4862 GPRESSAVG: 238280 -19.5921 -3.35369 -159.267 -13.8069 -8.31931 -124.614 -105.836 12.5029 17.3429 TIMING: 238280 CPU: 754.982, 0.00311542/step Wall: 754.982, 0.00311541/step, 0.22649 hours remaining, 238.667969 MB of memory in use. ENERGY: 238280 4051.8028 20631.3752 14720.8324 285.5013 -203011.4080 2958.0176 121.1502 0.0000 52038.8400 -108203.8886 299.0679 -160242.7285 -107852.8466 299.2343 -142.8109 -122.1707 765571.6277 -4.0184 -3.5228 PRESSURE: 238320 -154.597 20.1782 -16.2746 -3.65472 -226.643 5.02693 -71.305 62.1572 -53.1445 GPRESSURE: 238320 -72.4156 -0.309253 -100.874 93.2433 -192.875 4.71428 -123.95 112.088 -105.324 PRESSAVG: 238320 37.9144 7.49011 -70.7278 2.79629 114.684 -20.9934 -101.435 80.1298 23.1793 GPRESSAVG: 238320 45.8561 -0.43475 -66.6885 11.1217 110.741 -14.1828 -99.0876 77.7027 19.1023 TIMING: 238320 CPU: 755.106, 0.00310288/step Wall: 755.106, 0.00310288/step, 0.225545 hours remaining, 238.667969 MB of memory in use. ENERGY: 238320 4000.3629 20560.1793 14734.9584 250.0541 -203176.0211 3326.5159 108.9630 0.0000 51966.6410 -108228.3465 298.6530 -160194.9875 -107862.8542 299.6001 -144.7948 -123.5382 766099.9686 58.5925 58.5665 PRESSURE: 238360 75.9468 45.7104 138.09 36.8745 82.3993 -18.1111 65.7302 -18.7727 -134.594 GPRESSURE: 238360 50.6423 49.6666 138.703 -17.8449 135.09 -108.274 257.181 105.282 -69.0085 PRESSAVG: 238360 -7.17618 -49.0895 -18.8128 -75.2517 -64.8502 87.6269 -77.6328 105.981 -35.9129 GPRESSAVG: 238360 -9.82154 -40.9711 -18.9774 -83.5494 -64.8845 90.0023 -72.6821 106.982 -33.398 TIMING: 238360 CPU: 755.23, 0.00310142/step Wall: 755.23, 0.00310143/step, 0.225405 hours remaining, 238.667969 MB of memory in use. ENERGY: 238360 4047.3512 20504.6185 14772.8374 246.9034 -202899.2923 3179.2391 109.6686 0.0000 51831.5016 -108207.1724 297.8764 -160038.6740 -107857.6455 299.1787 7.9173 38.9080 765289.3977 -35.9798 -36.0347 PRESSURE: 238400 -6.67507 129.514 8.33606 113.692 1.65541 196.894 -24.6467 161.32 351.851 GPRESSURE: 238400 99.3261 125.95 -13.6724 220.014 -49.4563 145.172 -175.181 77.5417 371.851 PRESSAVG: 238400 -6.05796 -23.5756 85.1173 -29.735 56.0134 56.5997 20.045 27.6872 44.191 GPRESSAVG: 238400 1.11342 -24.4631 69.863 -24.3484 46.7671 54.9443 27.1057 15.7973 47.2878 TIMING: 238400 CPU: 755.354, 0.00308127/step Wall: 755.354, 0.00308128/step, 0.223906 hours remaining, 238.667969 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: 238400 3950.8588 20590.9077 14756.4793 238.8579 -203084.8782 3121.7007 115.8661 0.0000 52056.4123 -108253.7952 299.1689 -160310.2076 -107890.9284 299.3902 115.6106 140.5737 765632.6876 31.3821 31.7228 PRESSURE: 238440 -186.796 208.191 -4.14848 199.368 31.3772 49.8644 13.2209 60.9323 -253.742 GPRESSURE: 238440 -180.641 249.397 48.2852 106.64 129.427 -14.4889 17.257 92.3869 -262.028 PRESSAVG: 238440 -45.4377 15.0093 -29.4904 -7.40074 76.7344 49.1966 -25.0894 36.1866 -34.4807 GPRESSAVG: 238440 -53.2389 11.5173 -16.5042 -5.45756 91.6149 49.9901 -34.9423 52.1913 -40.7275 TIMING: 238440 CPU: 755.477, 0.0030978/step Wall: 755.477, 0.0030978/step, 0.225072 hours remaining, 238.667969 MB of memory in use. ENERGY: 238440 3932.2055 20420.2349 14751.2829 242.0744 -202814.0666 2980.3024 112.2015 0.0000 52162.7381 -108213.0268 299.7800 -160375.7649 -107841.3714 299.4512 -136.3869 -104.4139 765377.9743 -1.0613 -0.7839 PRESSURE: 238480 -203.864 -149.009 56.2408 -151.054 0.499759 79.3932 31.9613 194.546 231.689 GPRESSURE: 238480 -134.418 -118.175 -5.03212 -124.202 54.9204 38.7425 -17.1049 234.738 188.488 PRESSAVG: 238480 -98.6205 79.427 20.4 81.6345 -48.6007 21.7691 13.8266 80.8103 -0.0648002 GPRESSAVG: 238480 -98.7119 78.7883 15.1459 81.0242 -44.6001 16.5247 17.6716 74.4172 -4.0261 TIMING: 238480 CPU: 755.601, 0.00307697/step Wall: 755.601, 0.00307696/step, 0.223524 hours remaining, 238.667969 MB of memory in use. ENERGY: 238480 3921.4826 20480.3744 14764.1687 249.0764 -202931.1133 2931.6661 113.8969 0.0000 52245.6563 -108224.7919 300.2565 -160470.4482 -107868.1443 299.6800 9.4416 36.3302 765593.1900 -49.0954 -49.1127 PRESSURE: 238520 -314.809 18.6171 6.97704 15.8846 133.666 -186.587 32.8901 -66.6356 78.7864 GPRESSURE: 238520 -191.772 -34.8089 -17.1485 -49.6094 73.1508 -171.825 49.5275 3.38967 86.6069 PRESSAVG: 238520 -91.7441 65.6753 -13.8087 66.3012 -101.692 -20.4295 -12.3666 102.413 32.6401 GPRESSAVG: 238520 -88.1277 68.9727 -15.1121 57.305 -115.237 -21.1927 -10.9616 107.401 41.6737 TIMING: 238520 CPU: 755.724, 0.00308061/step Wall: 755.724, 0.00308062/step, 0.223755 hours remaining, 238.667969 MB of memory in use. ENERGY: 238520 3983.3124 20550.6879 14774.7423 250.1750 -203118.8407 3042.1542 109.3919 0.0000 52269.4551 -108138.9218 300.3933 -160408.3770 -107785.9114 299.4662 -34.1187 -10.6715 764482.1725 -53.5987 -53.8970 PRESSURE: 238560 104.693 234.751 -141.007 233.882 -94.6904 200.165 -47.302 225.516 288.187 GPRESSURE: 238560 133.574 192.767 -71.352 316.178 18.1316 133.283 -275.422 111.757 244.027 PRESSAVG: 238560 108.468 -24.784 -106.012 -29.6084 103.723 -68.4502 -49.0442 20.9704 -15.3176 GPRESSAVG: 238560 101.834 -38.539 -105.808 -20.8599 110.817 -72.2632 -44.8345 16.4282 -14.6956 TIMING: 238560 CPU: 755.847, 0.00308942/step Wall: 755.847, 0.00308942/step, 0.224361 hours remaining, 238.667969 MB of memory in use. ENERGY: 238560 4033.3938 20537.3274 14690.3263 263.0316 -203217.4226 3114.6047 112.3991 0.0000 52322.2089 -108144.1310 300.6965 -160466.3399 -107778.0431 300.1092 99.3965 131.9107 763892.7373 65.6245 65.9850 PRESSURE: 238600 -95.948 -148.956 -132.145 -198.258 -42.3953 68.0723 -30.6107 -32.4161 162.094 GPRESSURE: 238600 -46.2024 -59.5846 -46.0779 -128.464 -85.0004 127.528 1.64779 -25.2797 218.184 PRESSAVG: 238600 23.4934 82.373 -44.4061 59.0113 -95.0167 87.7286 54 33.1179 52.4891 GPRESSAVG: 238600 24.5801 104.298 -33.5381 63.3438 -95.5974 96.67 44.3378 30.6833 51.5516 TIMING: 238600 CPU: 755.971, 0.00308018/step Wall: 755.971, 0.00308018/step, 0.223655 hours remaining, 238.667969 MB of memory in use. ENERGY: 238600 3994.2473 20464.6696 14692.6327 250.4270 -202434.3074 2837.7125 116.5118 0.0000 51876.5146 -108201.5919 298.1350 -160078.1065 -107832.3434 299.6376 7.9169 28.9938 765689.3150 -6.3447 -6.4886 PRESSURE: 238640 215.753 200.496 48.2286 86.375 -266.057 275.315 147.259 80.8332 -6.79967 GPRESSURE: 238640 189.218 231.968 4.28782 -27.4572 -219.061 177.374 210.218 67.1059 37.949 PRESSAVG: 238640 -43.1457 72.3605 -40.3382 -9.01004 -24.5268 219.779 71.6045 69.1179 65.5683 GPRESSAVG: 238640 -44.1736 55.1699 -42.2941 -13.0543 -29.3366 220.049 76.483 66.5504 72.3183 TIMING: 238640 CPU: 756.094, 0.00309591/step Wall: 756.094, 0.00309591/step, 0.224763 hours remaining, 238.667969 MB of memory in use. ENERGY: 238640 4026.6336 20537.7447 14777.7434 242.5952 -202759.0630 2852.6305 112.2961 0.0000 52053.8424 -108155.5771 299.1541 -160209.4194 -107788.8224 298.6454 -19.0345 2.7023 766266.7259 -0.7014 -0.3973 PRESSURE: 238680 -75.9277 -26.3206 174.839 -90.5108 285.515 239.946 173.173 134.191 179.679 GPRESSURE: 238680 87.3812 -2.6006 156.506 -96.275 266.489 332.677 186.138 -26.5387 144.652 PRESSAVG: 238680 4.98614 122.342 78.4203 21.5389 -89.505 174.158 123.84 30.7887 2.76515 GPRESSAVG: 238680 15.7987 118.131 79.5083 28.1689 -88.5398 172.015 120.343 34.4653 -7.74143 TIMING: 238680 CPU: 756.217, 0.00307632/step Wall: 756.217, 0.00307632/step, 0.223307 hours remaining, 238.667969 MB of memory in use. ENERGY: 238680 3961.4875 20494.6572 14706.6591 240.5247 -203031.4730 3058.1570 106.4013 0.0000 52220.6617 -108242.9246 300.1129 -160463.5862 -107876.3135 299.3712 129.7552 166.1742 764182.5995 -27.2513 -26.8275 PRESSURE: 238720 -349.532 -67.2919 -41.1626 -101.867 -14.1412 -49.3802 -114.599 -90.653 207.264 GPRESSURE: 238720 -307.021 -106.902 14.3658 -175.305 -17.916 -143.681 -193.1 -5.83561 239.708 PRESSAVG: 238720 -6.01825 -25.4279 25.5209 -73.2694 124.988 103.778 -12.5228 23.9236 60.0945 GPRESSAVG: 238720 -13.3403 -14.8224 20.0651 -85.8036 127.312 102.785 -7.1049 21.3691 65.1584 TIMING: 238720 CPU: 756.341, 0.00308671/step Wall: 756.341, 0.00308671/step, 0.224027 hours remaining, 238.667969 MB of memory in use. ENERGY: 238720 3960.3946 20628.5525 14750.5311 245.1963 -202973.1704 2745.4209 113.7169 0.0000 52326.4709 -108202.8872 300.7209 -160529.3581 -107843.6615 300.3144 -52.1363 -28.4099 764224.6035 59.6880 59.7102 PRESSURE: 238760 -70.8664 -27.2102 185.017 -4.23043 -123.643 60.5394 92.4791 147.602 -160.473 GPRESSURE: 238760 -28.4167 9.25369 235.591 67.9985 -94.7009 73.4521 41.1823 194.282 -138.053 PRESSAVG: 238760 -100.127 -28.4128 114.181 -24.6284 73.2098 0.672283 24.7763 31.9047 -25.715 GPRESSAVG: 238760 -99.3468 -28.9571 119.12 -17.5161 73.8476 5.88606 9.79601 21.9398 -27.6216 TIMING: 238760 CPU: 756.465, 0.00309924/step Wall: 756.465, 0.00309924/step, 0.224901 hours remaining, 238.667969 MB of memory in use. ENERGY: 238760 4010.1343 20657.4865 14722.9246 243.1382 -202760.8730 2716.8960 122.7044 0.0000 52017.5063 -108270.0827 298.9453 -160287.5890 -107911.6404 299.8985 -118.3276 -87.0569 764901.3925 -17.5440 -17.7069 PRESSURE: 238800 -26.0496 182.611 103.535 233.064 -60.6037 -111.44 85.8173 -28.7059 -165.864 GPRESSURE: 238800 -21.5441 187.503 124.434 113.319 -21.9633 -148.356 122.361 -137.238 -126.147 PRESSAVG: 238800 -24.8762 -35.6764 57.3587 0.563409 49.1046 -173.717 6.33849 -83.6956 -0.452179 GPRESSAVG: 238800 -28.3262 -43.9797 58.0298 1.20743 44.5341 -175.215 15.9651 -71.8258 7.41596 TIMING: 238800 CPU: 756.588, 0.00308818/step Wall: 756.588, 0.00308818/step, 0.224065 hours remaining, 238.667969 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: 238800 3992.9237 20591.6182 14669.2228 244.5014 -202685.0406 2703.0728 119.7576 0.0000 52143.8645 -108220.0795 299.6715 -160363.9440 -107859.6891 299.0403 -84.1726 -56.5514 766310.2662 7.9254 7.8746 PRESSURE: 238840 -284.135 -254.316 -73.4797 -196.203 -55.8316 -117.946 -60.2354 -37.734 244.919 GPRESSURE: 238840 -234.094 -229.58 -68.8036 -230.594 -73.5752 -121.081 -119.462 -19.9458 280.305 PRESSAVG: 238840 -4.78725 -91.5116 -65.0427 -35.5512 -126.256 -39.3707 -78.2026 36.8675 107.073 GPRESSAVG: 238840 -4.23973 -81.2655 -71.3515 -50.2419 -119.041 -39.7717 -65.2486 36.5006 98.0397 TIMING: 238840 CPU: 756.711, 0.00307054/step Wall: 756.711, 0.00307054/step, 0.222751 hours remaining, 238.667969 MB of memory in use. ENERGY: 238840 3999.1322 20609.8485 14644.6296 240.4931 -202632.0215 2897.0172 106.7530 0.0000 52050.5058 -108083.6420 299.1350 -160134.1478 -107719.6597 299.4499 -31.6825 -9.1214 765929.0683 -7.9901 -8.4135 PRESSURE: 238880 -232.043 -72.5102 -31.3295 -9.76742 -302.703 -264.953 9.28486 -132.595 -185.544 GPRESSURE: 238880 -142.132 -150.137 81.3089 101.179 -353.418 -132.878 -94.2259 -82.217 -131.192 PRESSAVG: 238880 66.7662 -158.461 -4.798 -99.2607 -27.7161 -68.484 35.3879 40.1996 -54.3553 GPRESSAVG: 238880 64.3438 -166.596 -5.32826 -89.059 -29.877 -68.3396 22.1076 32.7407 -48.5799 TIMING: 238880 CPU: 756.836, 0.00310927/step Wall: 756.836, 0.00310927/step, 0.225525 hours remaining, 238.667969 MB of memory in use. ENERGY: 238880 3990.3404 20568.6666 14683.5078 263.3962 -202384.9299 2473.0802 115.5205 0.0000 52081.2655 -108209.1526 299.3117 -160290.4181 -107839.3832 299.4856 -240.0966 -208.9141 765375.1268 -5.1017 -4.7044 PRESSURE: 238920 -111.386 -214.745 -7.70452 -158.654 25.0376 -15.0991 -53.3103 87.3054 -446.946 GPRESSURE: 238920 -91.4471 -202.11 -46.0537 -173.782 27.8594 30.4019 -71.0915 -2.66013 -393.462 PRESSAVG: 238920 9.08664 -205.857 -59.0297 -146.711 66.9305 -163.902 -65.194 -49.1918 20.2778 GPRESSAVG: 238920 7.62338 -200.347 -57.7168 -139.603 74.9198 -166.107 -60.3096 -42.4884 14.0505 TIMING: 238920 CPU: 756.96, 0.00310917/step Wall: 756.96, 0.00310917/step, 0.225484 hours remaining, 238.667969 MB of memory in use. ENERGY: 238920 4015.5874 20535.3416 14671.7450 242.7642 -202792.4959 2773.8258 112.4574 0.0000 52154.3639 -108286.4106 299.7318 -160440.7745 -107912.4338 299.3226 -177.7648 -152.3498 764094.9164 32.0983 32.1979 PRESSURE: 238960 -424.344 8.36037 62.5054 64.2473 -31.4808 -53.4119 25.4526 -9.70834 80.3385 GPRESSURE: 238960 -295.497 88.9234 156.481 -76.9801 -67.5665 -18.8655 16.7385 28.3323 64.1243 PRESSAVG: 238960 -51.3018 -113.868 119.669 -64.8428 -2.44879 -112.013 74.74 -35.1437 -13.3759 GPRESSAVG: 238960 -44.8708 -116.944 116.272 -76.367 -7.214 -115.95 62.6376 -31.5017 -16.5108 TIMING: 238960 CPU: 757.084, 0.00310176/step Wall: 757.084, 0.00310176/step, 0.224912 hours remaining, 238.667969 MB of memory in use. ENERGY: 238960 3970.5277 20429.8788 14756.6551 260.0827 -202392.8537 2568.0272 114.2371 0.0000 52195.4526 -108097.9925 299.9680 -160293.4451 -107739.8972 299.2126 -125.1621 -99.6464 764537.5292 -22.3755 -22.8652 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 239000 WRITING COORDINATES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART COORDINATES PRESSURE: 239000 -119.958 57.5653 319.453 93.4633 4.76056 -181.418 265.775 -199.568 108.096 GPRESSURE: 239000 -206.006 -9.46654 368.309 210.244 89.2006 -167.799 279.803 -235.915 180.965 PRESSAVG: 239000 -62.7757 -173.37 60.819 -119.091 108.746 9.67795 20.9692 14.5252 16.8653 GPRESSAVG: 239000 -63.8037 -168.731 62.6321 -115.948 108.336 18.3911 28.917 8.62088 18.9043 TIMING: 239000 CPU: 757.27, 0.00464132/step Wall: 757.27, 0.00464132/step, 0.336495 hours remaining, 238.792969 MB of memory in use. ENERGY: 239000 3933.3521 20561.9709 14767.4695 264.7902 -202794.1185 2839.7982 112.9627 0.0000 52207.0153 -108106.7597 300.0344 -160313.7750 -107741.0581 299.2060 -2.3670 21.3868 764238.3230 20.9454 21.1457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 239000 WRITING VELOCITIES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 239040 328.512 -82.5125 -136.221 -91.9601 -30.9713 -187.916 -154.637 -226.423 -221.089 GPRESSURE: 239040 321.441 0.983452 -175.82 95.1405 -12.9391 -121.216 -143.322 -163.828 -154.592 PRESSAVG: 239040 -7.1309 -80.2261 50.9639 -58.412 37.2672 -22.8834 1.00029 -48.1408 -55.4343 GPRESSAVG: 239040 -6.38704 -84.4299 43.9495 -53.161 34.779 -28.3875 2.17942 -43.3447 -53.8374 TIMING: 239040 CPU: 757.457, 0.00469176/step Wall: 757.457, 0.00469176/step, 0.340101 hours remaining, 238.792969 MB of memory in use. ENERGY: 239040 4077.0828 20560.9076 14734.1604 232.1350 -202466.5416 2741.9748 115.8771 0.0000 51992.2621 -108012.1419 298.8002 -160004.4040 -107649.3938 298.9216 25.4839 51.3032 764724.5098 -8.4327 -8.4818 PRESSURE: 239080 -130.669 33.2183 141.123 -52.5014 151.953 68.9591 178.688 48.0027 214.775 GPRESSURE: 239080 -84.6678 -30.6458 175.33 -81.0429 192.581 107.086 212.452 61.0711 198.182 PRESSAVG: 239080 -75.9143 43.1424 -9.89337 -4.32515 -43.3966 -22.3256 22.3826 -44.8139 -24.0652 GPRESSAVG: 239080 -68.9689 41.0097 -2.06963 -5.10293 -40.2833 -23.6876 20.542 -46.5784 -32.2223 TIMING: 239080 CPU: 757.581, 0.00309686/step Wall: 757.581, 0.00309686/step, 0.224454 hours remaining, 238.792969 MB of memory in use. ENERGY: 239080 3944.2562 20640.1463 14647.3698 255.3744 -202867.3122 3111.3540 115.7669 0.0000 52139.1739 -108013.8708 299.6445 -160153.0446 -107654.2264 299.3428 78.6862 102.0318 765663.8234 -47.7920 -47.1582 PRESSURE: 239120 -191.818 137.031 -44.4372 44.6115 229.827 101.265 -12.3495 109.195 -23.5748 GPRESSURE: 239120 -114.691 188.343 -55.0289 -32.88 168.832 120.944 -13.7132 -16.2533 28.5907 PRESSAVG: 239120 29.7748 63.7213 -52.846 -34.2215 -32.0511 88.4308 -26.2595 73.9444 27.075 GPRESSAVG: 239120 14.941 66.7105 -59.2132 -41.2876 -34.9992 89.3526 -14.1305 70.2659 43.5573 TIMING: 239120 CPU: 757.704, 0.00307431/step Wall: 757.704, 0.00307431/step, 0.222785 hours remaining, 238.792969 MB of memory in use. ENERGY: 239120 4022.3310 20529.7066 14718.2154 254.0677 -203099.1620 3380.7457 113.9194 0.0000 51974.9092 -108105.2671 298.7005 -160080.1763 -107743.9956 299.1339 4.8113 27.5772 765864.0226 8.2662 7.8330 PRESSURE: 239160 6.16962 -55.4871 -66.7164 -78.0833 76.4825 -34.5834 -50.4229 32.1675 -330.832 GPRESSURE: 239160 -5.40588 -149.352 -31.094 -63.5372 114.96 -78.3167 -111.566 113.172 -283.828 PRESSAVG: 239160 -168.136 33.1433 -29.7817 -26.4026 177.986 -15.2521 -6.52539 34.2986 -18.0368 GPRESSAVG: 239160 -157.33 34.7503 -25.2148 -14.4608 174.681 -9.83972 -14.7533 38.6112 -24.025 TIMING: 239160 CPU: 757.828, 0.00308634/step Wall: 757.828, 0.00308634/step, 0.223622 hours remaining, 238.792969 MB of memory in use. ENERGY: 239160 3981.3561 20540.9209 14703.4235 251.2660 -202669.2401 2867.9769 109.2758 0.0000 52064.9764 -108150.0445 299.2181 -160215.0209 -107790.9758 298.7985 -82.7266 -58.0912 766582.6698 -2.7292 -2.2245 PRESSURE: 239200 -43.007 -288.854 193.018 -273.467 47.5144 -192.4 189.736 -115.46 -176.534 GPRESSURE: 239200 -81.314 -216.118 140.222 -246.092 116.39 -107.78 145.77 -85.9159 -133.831 PRESSAVG: 239200 -5.69693 -113.615 -4.24499 -113.332 64.2635 -80.0231 3.44465 -20.2369 10.8371 GPRESSAVG: 239200 -8.89746 -127.896 -7.39327 -116.681 66.1778 -79.7203 -9.6062 -22.3441 11.9158 TIMING: 239200 CPU: 757.951, 0.00308211/step Wall: 757.951, 0.00308211/step, 0.223281 hours remaining, 238.792969 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: 239200 3960.2331 20542.4980 14747.0523 240.9330 -202819.9439 3057.9951 110.9884 0.0000 51922.6592 -108237.5848 298.4002 -160160.2440 -107868.3800 298.7232 -57.3421 -32.9185 766670.3202 23.1346 23.0654 PRESSURE: 239240 -81.4005 -57.976 128.022 -9.90406 -45.8369 -63.688 93.3645 -19.7668 88.0017 GPRESSURE: 239240 61.0645 -52.3482 143.274 -121.986 -78.0223 -147.445 189.233 31.3261 51.1571 PRESSAVG: 239240 -158.192 -35.7447 49.5154 -2.94729 147.541 -30.5784 34.0334 40.0603 -29.3481 GPRESSAVG: 239240 -152.925 -16.908 56.4623 -12.109 142.546 -39.2721 36.7009 41.9935 -30.6166 TIMING: 239240 CPU: 758.075, 0.00309569/step Wall: 758.075, 0.00309569/step, 0.224231 hours remaining, 238.792969 MB of memory in use. ENERGY: 239240 3996.6744 20593.8201 14658.1679 255.5097 -203002.2673 3132.0415 114.8904 0.0000 52090.4033 -108160.7600 299.3643 -160251.1632 -107797.3287 299.3283 -13.0786 11.3998 766659.0954 -13.3329 -13.6654 PRESSURE: 239280 -282.793 -338.427 291.601 -321.274 -145.181 -12.63 202.235 -42.3412 97.3692 GPRESSURE: 239280 -332.693 -357.438 335.802 -189.954 -133.303 -41.8745 206.541 -52.0532 205.867 PRESSAVG: 239280 52.8259 -215.154 192.816 -175.879 45.4523 -106.201 129.66 -103.873 46.8113 GPRESSAVG: 239280 44.661 -218.156 193.738 -168.106 45.9798 -104.338 142.062 -101.134 53.6552 TIMING: 239280 CPU: 758.199, 0.00310057/step Wall: 758.199, 0.00310056/step, 0.22455 hours remaining, 238.792969 MB of memory in use. ENERGY: 239280 4012.8541 20538.9137 14712.2985 243.3259 -202958.6158 2930.9469 113.1402 0.0000 52259.9632 -108147.1733 300.3387 -160407.1365 -107779.5854 298.9120 -110.2016 -86.7097 766999.3322 48.3631 48.0987 PRESSURE: 239320 -516.819 -6.60698 64.6477 -45.5473 -20.5729 25.0854 -45.0888 9.77475 121.079 GPRESSURE: 239320 -460.869 -190.144 50.5335 -17.2225 49.4006 -47.1742 -127.963 28.8366 47.3051 PRESSAVG: 239320 -230.362 -122.231 131.963 -129.598 86.3944 -61.9908 35.7373 -93.5709 -68.004 GPRESSAVG: 239320 -224.146 -123.151 127.948 -131.757 84.1326 -66.1017 27.9975 -96.6601 -72.9593 TIMING: 239320 CPU: 758.323, 0.00310006/step Wall: 758.323, 0.00310006/step, 0.224479 hours remaining, 238.792969 MB of memory in use. ENERGY: 239320 3968.0409 20642.2952 14707.5412 251.2914 -202517.2389 2702.0521 109.6693 0.0000 52085.1161 -108051.2326 299.3339 -160136.3488 -107676.7085 299.4072 -138.7710 -121.3876 766808.6564 -70.6571 -70.9910 PRESSURE: 239360 -353.502 -117.648 266.834 -176.444 -172.394 45.1331 153.261 81.0195 -476.578 GPRESSURE: 239360 -362.357 -64.7751 233.522 -94.4565 -217.197 110.404 2.33647 156.019 -336.667 PRESSAVG: 239360 -89.1383 -28.5337 84.9435 -76.9297 59.3958 -63.6995 -33.2553 -59.466 38.0251 GPRESSAVG: 239360 -91.1352 -28.5524 86.2977 -77.2456 63.3112 -54.7696 -36.3082 -58.5545 37.4706 TIMING: 239360 CPU: 758.447, 0.00309542/step Wall: 758.447, 0.00309542/step, 0.224108 hours remaining, 238.792969 MB of memory in use. ENERGY: 239360 4108.9445 20553.3892 14748.1742 254.6338 -202820.2707 2991.1736 115.7988 0.0000 51954.1672 -108093.9896 298.5813 -160048.1567 -107736.3391 299.1088 -334.1581 -305.4068 766366.0917 2.7608 3.2155 PRESSURE: 239400 -60.7944 259.968 -87.8909 165.514 323.754 -19.341 -89.4903 92.2752 15.6027 GPRESSURE: 239400 -26.1638 212.062 -94.6794 43.4856 418.647 78.506 -41.1234 -33.2009 -55.477 PRESSAVG: 239400 -67.38 154.95 -4.99966 72.3217 70.715 -47.2721 -58.1899 37.6418 18.8623 GPRESSAVG: 239400 -70.6049 156.831 -3.82365 69.6502 76.7807 -53.6303 -45.7664 30.8024 15.22 TIMING: 239400 CPU: 758.571, 0.00309758/step Wall: 758.57, 0.00309759/step, 0.224231 hours remaining, 238.792969 MB of memory in use. ENERGY: 239400 3999.8859 20498.6775 14764.0221 248.1961 -202957.8478 3041.0383 122.2952 0.0000 52155.6862 -108128.0466 299.7394 -160283.7328 -107767.7060 299.2544 92.8542 112.3353 765553.1303 7.3991 7.1320 PRESSURE: 239440 143.43 -61.9347 -44.9151 -102.524 -41.8585 43.8889 -0.724717 112.465 40.9488 GPRESSURE: 239440 88.6117 27.8027 -148.378 12.3206 46.3988 -29.9389 -44.0338 140.126 91.4505 PRESSAVG: 239440 -3.15374 -0.044872 -67.5054 -77.8947 -43.4815 -75.6463 -44.7961 30.0893 -70.8332 GPRESSAVG: 239440 1.74097 1.87797 -66.2747 -70.2443 -52.4095 -70.7692 -40.633 29.1416 -67.7065 TIMING: 239440 CPU: 758.694, 0.00308034/step Wall: 758.694, 0.00308034/step, 0.222948 hours remaining, 238.792969 MB of memory in use. ENERGY: 239440 4046.6703 20421.4638 14648.1898 261.9737 -202857.0561 3110.9211 110.0949 0.0000 52150.8225 -108106.9200 299.7115 -160257.7425 -107741.6376 299.1190 47.5067 75.4870 766159.5842 -39.1561 -39.4583 PRESSURE: 239480 -74.9444 137.463 -155.241 152.901 -120.263 -215.057 -64.8023 -201.494 -75.3761 GPRESSURE: 239480 13.0536 73.5979 -229.084 -21.122 -113.167 -174.286 33.8206 -174.005 -88.9651 PRESSAVG: 239480 16.1534 -51.1661 -29.3717 -57.6964 77.8964 -99.586 36.487 -57.6248 8.06985 GPRESSAVG: 239480 8.77132 -56.0297 -32.0362 -64.4533 89.2862 -104.023 22.2158 -58.989 4.68413 TIMING: 239480 CPU: 758.817, 0.00308998/step Wall: 758.817, 0.00308998/step, 0.223611 hours remaining, 238.792969 MB of memory in use. ENERGY: 239480 4062.4327 20424.9982 14725.0394 233.3637 -202872.3960 3020.4298 106.7348 0.0000 52169.7103 -108129.6872 299.8200 -160299.3975 -107768.2472 299.5632 -90.1947 -63.0262 765408.3777 34.0399 34.2472 PRESSURE: 239520 47.9182 -35.178 92.853 20.2472 -250.605 271.535 136.482 288.667 137.208 GPRESSURE: 239520 56.3712 22.3099 21.6184 7.89689 -212.916 158.825 93.6062 402.35 172.173 PRESSAVG: 239520 -16.5763 -40.7223 -19.2473 -11.5798 40.2832 77.3793 54.3461 104.436 57.5056 GPRESSAVG: 239520 -14.9958 -36.6854 -17.3045 -12.7669 33.6208 78.7955 59.1601 115.81 61.7763 TIMING: 239520 CPU: 758.941, 0.00310054/step Wall: 758.941, 0.00310054/step, 0.224341 hours remaining, 238.792969 MB of memory in use. ENERGY: 239520 3967.1675 20608.6548 14699.5846 249.5045 -202909.9751 3025.8427 112.7658 0.0000 52099.9765 -108146.4788 299.4193 -160246.4553 -107789.9156 299.6279 -21.8264 5.2097 764460.1892 27.0708 26.8004 PRESSURE: 239560 -369.88 56.8435 125.343 113.584 -123.352 291.551 126.954 265.037 -164.975 GPRESSURE: 239560 -334.36 46.8285 138.568 -38.3413 -108.053 213.217 86.0016 530.788 -133.11 PRESSAVG: 239560 44.9662 -75.5707 42.5816 -8.97001 -23.8612 146.241 64.7905 132.662 -16.2535 GPRESSAVG: 239560 46.659 -70.7935 35.5371 -10.3783 -25.1426 149.51 70.6665 130.154 -17.0724 TIMING: 239560 CPU: 759.064, 0.00307563/step Wall: 759.064, 0.00307563/step, 0.222505 hours remaining, 238.792969 MB of memory in use. ENERGY: 239560 4059.2771 20506.5112 14663.1797 235.0276 -202627.1632 2715.0803 112.2054 0.0000 52102.8207 -108233.0612 299.4356 -160335.8819 -107863.8564 299.2847 -219.4022 -191.8409 765151.8295 1.6172 1.4814 PRESSURE: 239600 418.614 -110.331 405.427 -94.9614 -97.8101 -208.171 394.743 -179.921 171.362 GPRESSURE: 239600 368.772 -121.867 428.398 -18.5948 -24.0969 -233.295 255.395 -202.215 227.16 PRESSAVG: 239600 -23.578 50.8382 211.613 91.4285 35.559 18.7063 207.497 19.0425 -2.22619 GPRESSAVG: 239600 -18.8431 46.9335 224.152 90.1542 36.251 12.385 196.95 12.4116 -6.97551 TIMING: 239600 CPU: 759.188, 0.00309308/step Wall: 759.188, 0.00309308/step, 0.223733 hours remaining, 238.792969 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: 239600 4011.9948 20443.3005 14719.0359 247.1692 -202991.3350 2952.2698 107.1852 0.0000 52243.8773 -108266.5023 300.2463 -160510.3796 -107900.4596 299.1722 164.0553 190.6119 765293.5824 3.2516 3.4775 PRESSURE: 239640 -265.469 -141.206 27.899 -158.257 235.26 1.63054 2.33225 21.2587 290.302 GPRESSURE: 239640 -240.635 -89.6412 26.3633 -50.9316 277.859 21.683 -144.608 7.87045 301.145 PRESSAVG: 239640 -27.9037 -100.413 15.8555 -108.676 60.4078 3.91693 -10.2941 34.5283 65.9626 GPRESSAVG: 239640 -26.6298 -105.368 14.7285 -104.358 61.4669 1.61964 -16.3663 40.6913 64.3625 TIMING: 239640 CPU: 759.312, 0.00308635/step Wall: 759.312, 0.00308635/step, 0.223212 hours remaining, 238.792969 MB of memory in use. ENERGY: 239640 3950.9585 20545.9255 14745.4265 249.2779 -202735.5890 2777.1916 106.0217 0.0000 52139.8396 -108220.9479 299.6484 -160360.7874 -107865.1023 298.9444 86.6979 112.7899 765625.8930 32.8222 33.0666 PRESSURE: 239680 -15.3314 -71.5685 22.3102 -61.4269 -431.535 -136.49 -35.7262 -171.545 272.582 GPRESSURE: 239680 -7.3693 -89.5154 44.6724 -107.518 -311.737 -214.811 -47.4432 7.77936 241.413 PRESSAVG: 239680 -53.5308 -4.27383 -25.4377 -14.1349 9.10332 -65.1068 -58.1468 -73.1115 -22.7411 GPRESSAVG: 239680 -57.1033 -6.53018 -30.368 -4.51816 11.2111 -60.5258 -49.4404 -71.9984 -18.7549 TIMING: 239680 CPU: 759.436, 0.00309989/step Wall: 759.436, 0.00309988/step, 0.224156 hours remaining, 238.792969 MB of memory in use. ENERGY: 239680 3989.6759 20532.8818 14715.9859 251.5631 -202513.6282 2637.1830 117.6827 0.0000 51999.9904 -108268.6654 298.8447 -160268.6558 -107894.4859 299.1569 -58.0947 -25.8979 767840.2511 -22.3895 -21.5490 PRESSURE: 239720 209.563 43.5563 102.71 56.9329 289.924 -83.3561 12.722 -149.101 -57.5179 GPRESSURE: 239720 296.596 127.491 38.1874 -18.1564 268.433 -20.1288 27.2022 7.69059 -46.889 PRESSAVG: 239720 11.854 -112.774 118.441 -93.1863 36.104 -3.27669 36.3135 -50.594 -3.99757 GPRESSAVG: 239720 14.8287 -106.082 114.435 -103.059 28.4384 9.13363 40.1913 -58.991 -2.30064 TIMING: 239720 CPU: 759.559, 0.00307774/step Wall: 759.559, 0.00307774/step, 0.222521 hours remaining, 238.792969 MB of memory in use. ENERGY: 239720 4016.7691 20505.7682 14692.6637 236.5487 -202992.4159 3190.9273 123.1226 0.0000 52064.8856 -108161.7307 299.2176 -160226.6163 -107792.9541 298.9801 147.3232 172.7135 765808.4896 14.6535 13.6555 PRESSURE: 239760 -293.796 -223.638 70.345 -199.263 167.018 34.9804 -0.211994 -95.4873 -184.02 GPRESSURE: 239760 -225.066 -138.771 138.406 -250.252 184.273 -100.59 -18.6287 -155.5 -212.369 PRESSAVG: 239760 -9.88633 3.82368 105.244 20.344 23.6152 -34.2933 12.5055 -137.028 47.5916 GPRESSAVG: 239760 -13.8452 1.74754 105.328 22.2383 29.7353 -46.1987 16.8743 -135.402 46.474 TIMING: 239760 CPU: 759.683, 0.00310178/step Wall: 759.683, 0.00310178/step, 0.224224 hours remaining, 238.792969 MB of memory in use. ENERGY: 239760 3977.8248 20587.0190 14671.6994 243.6022 -202653.8849 2804.0310 121.9484 0.0000 52087.2631 -108160.4969 299.3462 -160247.7601 -107801.1203 299.1056 -103.5993 -84.3874 765599.9397 20.4401 20.7880 PRESSURE: 239800 -70.6022 -229.074 28.6288 -174.958 -8.97506 45.7595 0.649425 -116.107 -189.676 GPRESSURE: 239800 -49.6396 -243.931 -67.1708 -216.893 -20.5856 14.2358 -106.438 -35.9829 -128.246 PRESSAVG: 239800 23.4679 -40.9763 -10.0073 -0.257011 52.4649 16.3422 -46.8279 -145.876 -10.9917 GPRESSAVG: 239800 25.0334 -48.2566 -2.62417 -5.49797 49.5838 16.1912 -55.2174 -145.62 -10.6021 TIMING: 239800 CPU: 759.806, 0.00308478/step Wall: 759.806, 0.00308478/step, 0.222961 hours remaining, 238.792969 MB of memory in use. ENERGY: 239800 4028.4359 20472.5759 14649.9242 245.2259 -202880.0037 2932.5918 126.6181 0.0000 52282.9574 -108141.6745 300.4709 -160424.6319 -107787.7112 299.3576 -89.7510 -66.1572 764859.4750 21.6470 21.3384 PRESSURE: 239840 -174.703 91.73 60.8659 150.555 -92.2714 188.81 106.864 117.158 305.789 GPRESSURE: 239840 -61.9314 21.152 47.6149 139.677 -96.8587 158.094 107.465 125.098 298.227 PRESSAVG: 239840 -0.123476 -52.1771 -85.7597 1.46557 -41.6489 -37.8396 -74.5452 -158.255 69.248 GPRESSAVG: 239840 -1.83183 -48.4479 -92.564 4.76248 -40.5816 -32.722 -73.9692 -159.804 69.8472 TIMING: 239840 CPU: 759.93, 0.00309755/step Wall: 759.93, 0.00309755/step, 0.22385 hours remaining, 238.792969 MB of memory in use. ENERGY: 239840 3964.5303 20525.6164 14678.7406 239.2524 -202380.1561 2883.0575 120.7174 0.0000 51980.2109 -107988.0307 298.7310 -159968.2416 -107627.7655 299.7438 12.9383 46.4790 765992.3760 9.1585 9.1446 PRESSURE: 239880 260.671 -151.146 89.4734 -125.367 -49.1296 92.3648 92.1842 122.045 -406.814 GPRESSURE: 239880 224.06 -159.836 125.163 -199.279 -57.2821 30.4097 119.093 26.7367 -289.684 PRESSAVG: 239880 -54.8414 -123.552 15.0962 -73.7207 85.0928 11.6335 43.7247 4.07209 37.3307 GPRESSAVG: 239880 -49.5579 -114.674 15.5308 -70.1087 85.504 5.12687 60.1491 -1.94987 32.4166 TIMING: 239880 CPU: 760.053, 0.00308668/step Wall: 760.053, 0.00308668/step, 0.22303 hours remaining, 238.792969 MB of memory in use. ENERGY: 239880 3999.2160 20576.3316 14684.6434 237.8122 -202704.8132 2944.5536 111.7436 0.0000 52200.4285 -107950.0842 299.9966 -160150.5128 -107588.0503 299.8831 -65.0909 -40.9687 764878.9528 22.5273 22.7876 PRESSURE: 239920 -232.398 -48.7194 -304.219 -65.898 372.301 -24.0967 -350.431 52.6874 84.6829 GPRESSURE: 239920 -175.359 -13.9185 -332.041 -16.8944 334.266 6.73457 -247.068 22.7954 131.965 PRESSAVG: 239920 -20.3342 29.2342 -72.4157 28.8212 16.119 -39.3814 -96.8999 4.81263 -77.8851 GPRESSAVG: 239920 -22.7987 18.5914 -67.4106 32.8126 16.3032 -35.6563 -105.608 13.248 -76.9039 TIMING: 239920 CPU: 760.177, 0.00309981/step Wall: 760.177, 0.00309981/step, 0.223944 hours remaining, 238.792969 MB of memory in use. ENERGY: 239920 3962.5408 20602.6863 14704.5715 254.0975 -202747.9693 3110.7860 112.2306 0.0000 52142.7985 -107858.2581 299.6654 -160001.0566 -107495.8305 299.8484 74.8619 96.9574 765041.2075 -27.3668 -27.7998 PRESSURE: 239960 -34.2536 124.966 101.264 75.8783 338.644 8.28061 31.076 125.148 -227.123 GPRESSURE: 239960 45.7808 65.5938 57.1391 75.7755 318.752 67.7664 -83.2075 25.2932 -207.408 PRESSAVG: 239960 -137.322 -38.3909 64.6993 -73.2082 99.8257 -26.4926 2.27339 85.4002 -5.59544 GPRESSAVG: 239960 -132.461 -35.0852 58.3276 -75.6368 91.3773 -25.7052 -4.41669 68.0761 -1.646 TIMING: 239960 CPU: 760.302, 0.00312319/step Wall: 760.302, 0.00312319/step, 0.225598 hours remaining, 238.792969 MB of memory in use. ENERGY: 239960 3999.7431 20562.0995 14633.7747 241.7396 -202254.1004 2944.8203 110.9718 0.0000 51877.6889 -107883.2625 298.1418 -159760.9514 -107534.4907 299.9528 25.7558 52.3751 765434.1685 -14.3640 -14.2432 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 240000 477.008 41.8192 100.901 22.4227 40.4723 10.9103 61.755 18.0176 375.994 GPRESSURE: 240000 495.365 66.6287 90.721 35.2873 81.2171 -70.595 76.0712 106.993 400.921 PRESSAVG: 240000 5.93633 -55.7926 51.2131 -94.4389 -53.9475 -35.5973 5.22493 20.1015 52.0193 GPRESSAVG: 240000 -1.94911 -55.5205 41.589 -88.4278 -46.1272 -40.0142 11.715 42.6861 51.9333 TIMING: 240000 CPU: 760.53, 0.00568471/step Wall: 760.53, 0.00568471/step, 0.410563 hours remaining, 238.792969 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: 240000 3975.2891 20727.8376 14739.8952 218.7766 -202578.2967 3062.3897 112.0138 0.0000 52044.7023 -107697.3925 299.1016 -159742.0948 -107336.9842 299.7971 297.8247 325.8345 765112.4529 1.3361 1.2856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 PRESSURE: 240040 -536.313 -14.5132 -30.0479 -48.3755 -103.044 122.187 -29.0573 49.0422 74.4669 GPRESSURE: 240040 -466.083 83.2279 14.3721 26.6668 -100.547 57.8938 -127.47 8.66642 62.9812 PRESSAVG: 240040 42.2812 -57.8638 6.06202 -75.228 -14.2251 -25.7547 -16.758 -56.8884 -64.7508 GPRESSAVG: 240040 48.0003 -53.1942 21.0083 -80.444 -13.9667 -22.2812 -20.134 -71.4406 -70.1855 TIMING: 240040 CPU: 760.669, 0.00349293/step Wall: 760.669, 0.00349293/step, 0.252229 hours remaining, 238.792969 MB of memory in use. ENERGY: 240040 4001.3265 20710.4858 14692.5209 251.7428 -202299.7720 2678.8303 111.5908 0.0000 52252.5857 -107600.6892 300.2963 -159853.2750 -107254.8978 300.6764 -188.2968 -167.8830 766439.0008 -12.2316 -12.0506 PRESSURE: 240080 -278.427 428.169 -59.2766 381.585 -158.975 45.2141 -12.9916 -25.7273 -330.234 GPRESSURE: 240080 -345.019 400.9 -103.153 277.953 -117.482 96.6891 28.8153 92.3714 -227.662 PRESSAVG: 240080 -74.9344 52.6578 37.7416 2.33907 153.882 121.92 66.286 48.5951 -1.00062 GPRESSAVG: 240080 -82.5236 48.8216 33.2477 2.67631 152.929 120.25 63.0645 58.516 7.57112 TIMING: 240080 CPU: 760.794, 0.003101/step Wall: 760.794, 0.003101/step, 0.223892 hours remaining, 238.792969 MB of memory in use. ENERGY: 240080 4073.1872 20604.0659 14668.9546 235.9937 -202637.3342 3104.7263 125.2547 0.0000 52310.8643 -107514.2875 300.6313 -159825.1519 -107163.7740 300.5856 -255.8787 -230.0542 767227.9266 25.9823 25.9921 PRESSURE: 240120 -519.679 38.6749 103.258 25.5922 -213.493 117.122 160.149 59.4041 -150.076 GPRESSURE: 240120 -307.938 94.1585 82.7153 -78.152 -245.775 149.419 112.3 37.3875 -237.661 PRESSAVG: 240120 -19.9098 -43.2041 -94.2233 -73.7819 101.36 70.3771 -44.6862 4.95297 17.9092 GPRESSAVG: 240120 -13.5034 -46.1701 -91.1529 -75.5733 103.891 72.0964 -43.5675 -3.28653 10.2605 TIMING: 240120 CPU: 760.917, 0.00309873/step Wall: 760.917, 0.00309873/step, 0.223694 hours remaining, 238.792969 MB of memory in use. ENERGY: 240120 3991.8997 20592.7816 14653.2419 266.9078 -202319.4642 2808.7133 129.8378 0.0000 52271.4826 -107604.5994 300.4049 -159876.0820 -107238.9387 300.7547 -294.4160 -263.7915 767815.5366 33.1199 33.5495 PRESSURE: 240160 9.78127 -29.037 -23.3733 3.06497 43.2544 183.466 -22.514 124.373 103.232 GPRESSURE: 240160 26.4174 -41.5159 -56.4106 115.872 113.098 171.269 -50.3323 121.584 81.949 PRESSAVG: 240160 -115.183 30.9949 9.60774 37.6902 17.5008 74.4119 25.3318 9.82615 -47.8229 GPRESSAVG: 240160 -125.001 34.8342 12.3606 33.3537 19.0332 68.4508 21.9657 19.3267 -42.3731 TIMING: 240160 CPU: 761.042, 0.00310031/step Wall: 761.042, 0.00310031/step, 0.223773 hours remaining, 238.792969 MB of memory in use. ENERGY: 240160 3945.1052 20570.3076 14695.3139 249.4111 -202716.6156 3142.4869 118.6938 0.0000 52348.4821 -107646.8150 300.8474 -159995.2971 -107297.9303 300.7794 52.0893 73.8214 766989.2908 -48.5016 -49.4470 PRESSURE: 240200 95.7843 -42.1045 -45.2359 22.3954 39.0702 -97.2397 -9.56502 -126.128 431.526 GPRESSURE: 240200 247.93 -87.5698 -2.02195 22.8779 46.1883 -68.4339 -28.7923 -164.139 363.671 PRESSAVG: 240200 -16.0205 -35.758 -35.2605 18.3836 42.9371 87.1525 -11.4836 55.1901 65.7729 GPRESSAVG: 240200 -6.3075 -52.5046 -43.0247 27.4294 40.1223 90.5472 -3.36676 47.1261 59.4447 TIMING: 240200 CPU: 761.166, 0.00310059/step Wall: 761.166, 0.0031006/step, 0.22376 hours remaining, 238.792969 MB of memory in use. ENERGY: 240200 3891.5142 20483.3593 14759.2983 270.1897 -202852.4776 3280.2835 117.4111 0.0000 52455.6629 -107594.7587 301.4634 -160050.4216 -107219.3307 300.8665 188.7935 219.2629 766857.2216 30.8965 31.0865 PRESSURE: 240240 65.2062 -85.3143 -166.046 -38.8788 407.07 369.385 -81.6727 386.535 356.303 GPRESSURE: 240240 115.714 -113.658 -109.351 23.8295 479.712 322.921 55.2589 309.115 322.051 PRESSAVG: 240240 53.0871 -52.9828 -112.804 10.3871 15.4693 75.4797 -52.7201 60.8798 52.841 GPRESSAVG: 240240 54.9936 -42.763 -107.604 2.11793 9.51604 77.7737 -56.4584 63.0452 55.6951 TIMING: 240240 CPU: 761.289, 0.00308111/step Wall: 761.289, 0.00308111/step, 0.22232 hours remaining, 238.792969 MB of memory in use. ENERGY: 240240 3913.0096 20614.5098 14752.6617 259.4988 -202883.0323 3336.3118 121.0723 0.0000 52227.5837 -107658.3848 300.1526 -159885.9685 -107288.4432 300.0177 276.1930 305.8256 766228.2353 40.4658 40.0683 PRESSURE: 240280 97.9403 68.2639 -42.4971 59.1238 -135.964 21.4679 69.6841 52.6152 126.126 GPRESSURE: 240280 118.197 116.523 1.15081 -86.3404 -27.2694 25.8205 11.0216 118.3 84.4985 PRESSAVG: 240280 15.7775 -59.3516 -137.918 -43.6843 75.2077 65.3986 -31.3764 94.0974 -23.1361 GPRESSAVG: 240280 8.01693 -63.4947 -146.846 -46.1319 83.6662 59.7672 -30.4987 97.9596 -23.9527 TIMING: 240280 CPU: 761.413, 0.00310763/step Wall: 761.413, 0.00310763/step, 0.224198 hours remaining, 238.792969 MB of memory in use. ENERGY: 240280 3989.6593 20551.5508 14699.4534 244.5730 -203008.7623 3252.6124 115.8404 0.0000 52453.5408 -107701.5321 301.4512 -160155.0729 -107323.8639 300.9340 29.3676 58.4752 766569.7903 22.6164 22.5768 LDB: ============= START OF LOAD BALANCING ============== 774.609 LDB: ============== END OF LOAD BALANCING =============== 774.609 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 774.611 PRESSURE: 240320 -12.3251 -68.2938 -264.773 -77.4416 -192.364 -75.6773 -224.694 -114.217 203.388 GPRESSURE: 240320 37.9457 -116.982 -169.26 -21.5008 -184.491 70.8758 -110.381 -151.511 240.273 PRESSAVG: 240320 -11.2421 -37.337 -177.66 -45.6297 -81.6025 -93.7725 -100.579 -91.6832 -45.2382 GPRESSAVG: 240320 -4.97258 -28.2648 -181.939 -35.1683 -88.7264 -82.5474 -83.8561 -92.9299 -45.0317 TIMING: 240320 CPU: 761.54, 0.00317123/step Wall: 761.54, 0.00317123/step, 0.228751 hours remaining, 236.910156 MB of memory in use. ENERGY: 240320 4028.3348 20514.3871 14643.3600 274.0309 -202732.4524 3094.1894 112.7142 0.0000 52340.7227 -107724.7134 300.8029 -160065.4361 -107368.4868 300.6181 -0.4340 31.2426 767162.0597 -46.0276 -46.2435 PRESSURE: 240360 64.2564 -59.3587 139.91 -72.5486 53.3956 181.761 158.646 117.485 -402.398 GPRESSURE: 240360 8.89053 -183.554 67.093 -42.0132 158.926 262.84 12.1682 9.43854 -391.291 PRESSAVG: 240360 56.0551 21.7037 -91.9158 20.1978 7.6395 102.837 -55.3741 52.3215 -41.964 GPRESSAVG: 240360 44.2586 18.2016 -83.2382 15.7906 14.9322 93.299 -73.4079 58.7595 -37.8943 TIMING: 240360 CPU: 761.663, 0.00308689/step Wall: 761.663, 0.00308689/step, 0.222633 hours remaining, 236.910156 MB of memory in use. ENERGY: 240360 3930.3806 20649.4310 14715.9160 252.4676 -202887.3192 2918.3795 122.0005 0.0000 52619.2450 -107679.4989 302.4035 -160298.7439 -107320.7390 300.8145 -94.9153 -74.4917 767160.2464 7.2435 7.0989 LDB: ============= START OF LOAD BALANCING ============== 774.921 LDB: Largest compute 6994 load 0.030794 is 15.7% of average load 0.195886 LDB: Average compute 0.004389 is 2.2% of average load 0.195886 LDB: TIME 774.924 LOAD: AVG 0.195886 MAX 0.216517 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.91 MB LDB: TIME 774.925 LOAD: AVG 0.195886 MAX 0.216517 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.91 MB LDB: TIME 774.925 LOAD: AVG 0.195886 MAX 0.216517 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.91 MB LDB: ============== END OF LOAD BALANCING =============== 774.927 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 774.932 PRESSURE: 240400 -80.4462 65.7836 -255.309 16.5109 -111.085 2.65642 -290.623 -66.9511 167.567 GPRESSURE: 240400 0.0884115 152.862 -256.251 27.3993 -124.458 67.6369 -227.468 -65.2648 177.045 PRESSAVG: 240400 41.4645 -137.358 -72.9014 -174.656 4.02177 25.7199 -86.8283 -48.1823 45.0302 GPRESSAVG: 240400 51.1277 -128.477 -63.7948 -173.687 -1.4227 21.6106 -82.7155 -55.8101 39.0608 TIMING: 240400 CPU: 761.799, 0.0033844/step Wall: 761.799, 0.0033844/step, 0.244053 hours remaining, 236.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240400 3961.4181 20610.7125 14691.8791 241.2105 -202942.3321 3205.2435 123.8861 0.0000 52448.9390 -107659.0433 301.4248 -160107.9823 -107299.1813 301.4863 -7.9883 17.5584 766407.6526 30.1722 29.5886 PRESSURE: 240440 -179.517 195.199 189.202 132.851 -296.546 149.942 164.342 173.889 47.1775 GPRESSURE: 240440 -189.629 259.868 133.578 109.234 -225.837 98.3839 287.821 195.716 60.3226 PRESSAVG: 240440 75.7059 81.4402 34.3566 34.0988 10.3533 30.7329 1.38364 6.80913 60.5315 GPRESSAVG: 240440 75.6548 79.8487 24.7987 31.3156 12.9465 45.3395 4.48484 9.37631 58.9878 TIMING: 240440 CPU: 761.922, 0.00308229/step Wall: 761.922, 0.00308229/step, 0.222233 hours remaining, 236.320312 MB of memory in use. ENERGY: 240440 3992.6919 20559.4146 14698.1673 255.2496 -202324.3010 2820.4350 122.0546 0.0000 52123.9958 -107752.2922 299.5573 -159876.2879 -107389.2501 300.4974 -142.9620 -118.3813 767635.4339 48.8636 49.1964 PRESSURE: 240480 -171.136 217.879 175.85 154.87 -70.267 -65.7498 103.892 -15.1991 561.959 GPRESSURE: 240480 -59.0061 143.276 183.532 156.535 -46.315 10.8485 136.068 23.9636 514.747 PRESSAVG: 240480 28.104 80.2899 124.396 10.5987 79.2498 99.199 81.4478 148.888 -4.73294 GPRESSAVG: 240480 30.1492 83.7028 118.598 1.2553 74.5167 97.5882 81.9069 144.617 -2.46679 TIMING: 240480 CPU: 762.046, 0.00309223/step Wall: 762.046, 0.00309223/step, 0.222915 hours remaining, 236.320312 MB of memory in use. ENERGY: 240480 4018.0726 20398.2273 14585.6049 249.9764 -202823.9251 3319.8815 112.7730 0.0000 52364.1542 -107775.2351 300.9375 -160139.3893 -107402.7280 300.5362 106.8520 136.4753 767230.0989 34.2070 34.0664 PRESSURE: 240520 186.487 130.038 411.948 79.5193 -89.2911 -16.1146 322.772 7.89376 -37.7639 GPRESSURE: 240520 232.056 129.331 378.887 -19.1266 -40.8077 19.6602 268.387 -72.6259 -42.3009 PRESSAVG: 240520 73.8197 57.0616 112.798 -0.915786 -0.0788169 85.9002 18.4033 137.085 50.0763 GPRESSAVG: 240520 70.59 48.1611 111.637 14.497 5.0072 88.8435 27.3699 130.205 48.4058 TIMING: 240520 CPU: 762.169, 0.00307761/step Wall: 762.169, 0.00307762/step, 0.221828 hours remaining, 236.320312 MB of memory in use. ENERGY: 240520 4082.9016 20385.9716 14707.0027 236.5744 -202672.8366 3061.5764 104.6960 0.0000 52222.6840 -107871.4298 300.1245 -160094.1138 -107505.4412 299.9239 19.8106 49.6491 766248.9709 41.2724 41.3343 PRESSURE: 240560 -248.419 -209.613 -89.5895 -252.238 -10.0526 113.581 -147.642 119.631 13.5777 GPRESSURE: 240560 -296.78 -169.469 -74.1491 -170.991 87.8878 143.243 -26.3297 32.9629 45.0402 PRESSAVG: 240560 -98.0754 82.8602 106.743 29.7524 62.2485 57.5702 39.4048 43.4136 20.7923 GPRESSAVG: 240560 -95.9803 79.1963 113.447 25.0326 58.5443 47.9163 24.4835 52.806 21.9541 TIMING: 240560 CPU: 762.292, 0.00307828/step Wall: 762.292, 0.00307828/step, 0.221841 hours remaining, 236.320312 MB of memory in use. ENERGY: 240560 3980.7497 20588.2063 14726.6905 268.2425 -202856.7122 2987.2843 108.6987 0.0000 52283.1924 -107913.6477 300.4722 -160196.8401 -107553.8049 300.0263 -81.6313 -54.6172 767083.5649 -5.0115 -5.1606 PRESSURE: 240600 91.3942 11.5875 202.332 7.65247 58.8069 -154.175 197.968 -199.973 357.678 GPRESSURE: 240600 204.255 17.0712 186.481 44.4302 75.611 -116.525 136.024 -212.105 304.833 PRESSAVG: 240600 -24.0735 -36.4703 54.4975 -52.9529 9.33672 6.10473 17.9336 -1.06154 -24.4073 GPRESSAVG: 240600 -24.7873 -28.8465 57.4659 -44.7042 11.0972 6.91095 23.8367 1.24379 -25.4792 TIMING: 240600 CPU: 762.415, 0.00308642/step Wall: 762.415, 0.00308642/step, 0.222394 hours remaining, 236.320312 MB of memory in use. ENERGY: 240600 3965.6062 20541.6366 14737.3338 251.2755 -203175.8502 3070.8414 116.9250 0.0000 52506.5852 -107985.6462 301.7561 -160492.2315 -107620.0647 300.2112 169.2931 194.8998 766095.7213 -13.0480 -13.0564 PRESSURE: 240640 115.225 -67.2887 -157.787 -54.2251 41.4741 124.72 -91.8172 114.577 227.916 GPRESSURE: 240640 159.515 -90.9448 -185.713 -21.7571 80.4885 107.521 -25.9969 117.725 215.128 PRESSAVG: 240640 -32.0907 182.61 86.6409 190.418 -113.083 -0.49585 140.523 -46.8468 -25.3655 GPRESSAVG: 240640 -35.3093 181.618 83.9874 178.993 -113.798 -8.56021 131.547 -42.0216 -21.3764 TIMING: 240640 CPU: 762.54, 0.00311594/step Wall: 762.54, 0.00311594/step, 0.224486 hours remaining, 236.320312 MB of memory in use. ENERGY: 240640 4023.0366 20649.7335 14756.4559 244.6563 -203179.4275 3147.8676 120.4553 0.0000 52164.4676 -108072.7547 299.7899 -160237.2223 -107697.8998 300.3338 128.2051 151.7102 765817.6942 -56.8464 -56.8279 PRESSURE: 240680 48.0286 20.5136 -107.282 56.4703 -142.46 71.1223 -73.3278 139.01 -58.8894 GPRESSURE: 240680 96.2421 -85.358 -44.7749 46.8634 -144.684 67.4143 -55.3589 202.148 -28.3904 PRESSAVG: 240680 135.943 -74.9532 -63.5413 -54.6566 -114.139 79.8925 -24.8508 108.789 20.8913 GPRESSAVG: 240680 136.21 -70.9029 -54.1064 -52.7455 -118.05 82.0991 -26.2799 106.413 25.2741 TIMING: 240680 CPU: 762.664, 0.00308992/step Wall: 762.664, 0.00308992/step, 0.222577 hours remaining, 236.320312 MB of memory in use. ENERGY: 240680 4049.3319 20482.2842 14748.3966 246.2640 -203439.3084 3319.2163 116.0096 0.0000 52413.1497 -108064.6560 301.2191 -160477.8057 -107706.6387 300.2580 -51.1070 -25.6107 765276.6897 14.2319 14.4779 PRESSURE: 240720 -347.828 11.5727 -317.719 31.6808 -103.789 -78.733 -265.429 31.9798 125.309 GPRESSURE: 240720 -264.082 25.4839 -340.918 124.242 -62.5315 -129.081 -343.879 54.8819 68.5703 PRESSAVG: 240720 39.9663 34.3161 -120.268 65.1904 33.2361 -5.73163 -75.6969 97.8947 30.2503 GPRESSAVG: 240720 43.6416 30.1852 -130.019 57.2089 39.384 -3.72472 -81.6818 89.4577 20.721 TIMING: 240720 CPU: 762.788, 0.00309877/step Wall: 762.788, 0.00309878/step, 0.223181 hours remaining, 236.320312 MB of memory in use. ENERGY: 240720 4075.1420 20621.7804 14834.1273 252.7345 -203269.3077 3223.6917 121.8383 0.0000 52043.3519 -108096.6417 299.0939 -160139.9935 -107736.1507 299.8443 -108.7696 -86.0144 766228.9389 34.4842 34.5822 PRESSURE: 240760 -171.969 73.2455 -133.329 70.7234 195.289 -236.678 -69.449 -110.815 -303.827 GPRESSURE: 240760 -80.1272 8.19931 -86.2749 -28.7706 212.167 -201.102 115.477 -147.359 -309.934 PRESSAVG: 240760 70.6161 -28.9534 -129.703 -19.0185 -78.096 -43.1386 -65.9981 71.8357 40.8434 GPRESSAVG: 240760 67.7835 -34.2655 -131.167 -3.13965 -75.6262 -45.1773 -44.4217 64.4684 41.839 TIMING: 240760 CPU: 762.912, 0.00311884/step Wall: 762.912, 0.00311883/step, 0.224591 hours remaining, 236.320312 MB of memory in use. ENERGY: 240760 4002.3003 20611.3529 14730.9857 253.2920 -202898.4772 2974.7656 112.4284 0.0000 52123.7855 -108089.5668 299.5561 -160213.3523 -107733.5355 299.9801 -93.5024 -59.2983 766133.5826 11.1212 11.3321 PRESSURE: 240800 -337.988 -192.831 -263.862 -222.255 -488.257 210.348 -145.017 224.367 -51.9121 GPRESSURE: 240800 -354.061 -32.79 -251.042 -109.177 -327.931 157.243 -130.128 221.899 -117.37 PRESSAVG: 240800 -44.003 17.4859 -167.605 -0.87454 35.6536 -69.9137 -76.6078 1.65755 52.8665 GPRESSAVG: 240800 -35.9813 13.0592 -160.092 -0.715773 28.2502 -67.6065 -82.0782 9.35819 51.5427 TIMING: 240800 CPU: 763.037, 0.0031154/step Wall: 763.037, 0.00311539/step, 0.224308 hours remaining, 236.320312 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: 240800 4054.8652 20521.6460 14702.5288 256.2981 -202803.6335 2966.5905 111.8537 0.0000 52151.1497 -108038.7015 299.7134 -160189.8512 -107682.7548 299.9864 -292.7190 -266.4541 766764.8483 14.8390 14.6039 PRESSURE: 240840 -389.305 -18.3754 -275.96 -60.2912 -281.699 63.1553 -162.679 -9.10664 -205.839 GPRESSURE: 240840 -414.93 -14.3173 -217.343 -161.734 -204.969 15.7471 -192.316 -60.1661 -195.71 PRESSAVG: 240840 -61.2606 66.8286 -197.38 29.6809 -42.2577 68.4226 -67.4301 33.109 -60.9561 GPRESSAVG: 240840 -71.44 68.422 -195.259 31.8775 -36.0647 68.745 -74.1072 38.7403 -56.2527 TIMING: 240840 CPU: 763.161, 0.0031084/step Wall: 763.161, 0.00310841/step, 0.223771 hours remaining, 236.320312 MB of memory in use. ENERGY: 240840 3921.5380 20652.7709 14719.6946 251.9893 -202517.9638 2677.1544 107.9802 0.0000 52269.3124 -107917.5240 300.3925 -160186.8364 -107560.7249 300.0117 -292.2813 -271.8697 767559.5090 -54.8248 -54.5858 PRESSURE: 240880 -249.442 61.9137 1.2373 30.7765 -237.076 -66.381 -3.6588 -100.767 -243.18 GPRESSURE: 240880 -122.862 44.19 -98.718 -19.7594 -191.016 -65.8209 -162.999 -55.0175 -319.86 PRESSAVG: 240880 -0.325368 18.5293 -54.3214 -14.3787 34.2557 5.00017 1.02595 -67.767 26.9789 GPRESSAVG: 240880 10.9836 31.2521 -61.6161 -34.7687 22.4014 2.34897 -3.85855 -79.6543 26.7608 TIMING: 240880 CPU: 763.286, 0.00312191/step Wall: 763.286, 0.00312191/step, 0.224708 hours remaining, 236.320312 MB of memory in use. ENERGY: 240880 4024.3860 20612.3307 14633.9126 254.3151 -202567.8936 2706.7052 114.4088 0.0000 52348.3217 -107873.5136 300.8465 -160221.8353 -107513.0839 300.0813 -243.2330 -211.2457 766192.9220 20.3031 20.0486 PRESSURE: 240920 14.4323 -227.723 -20.7207 -283.369 -79.9844 -229.369 -121.852 -228.409 -127.799 GPRESSURE: 240920 -33.058 -164.437 1.69188 -168.728 13.7039 -302.092 -115.935 -164.786 -85.0924 PRESSAVG: 240920 65.6575 62.357 -49.5744 18.0952 3.16271 -35.5689 -113.448 -45.2514 35.8448 GPRESSAVG: 240920 50.9053 57.239 -49.3771 29.3028 18.8491 -35.3545 -104.736 -37.7418 35.7778 TIMING: 240920 CPU: 763.411, 0.00311091/step Wall: 763.411, 0.00311091/step, 0.223882 hours remaining, 236.320312 MB of memory in use. ENERGY: 240920 4133.1897 20526.0570 14704.2272 247.0782 -202987.9027 3021.0808 124.7735 0.0000 52364.6354 -107866.8609 300.9403 -160231.4963 -107503.5758 299.8502 -64.4505 -34.8155 765102.7688 34.8884 35.1774 PRESSURE: 240960 48.697 56.3057 89.421 -3.96073 -129.644 94.4907 -86.2531 86.4148 147.16 GPRESSURE: 240960 83.3454 -11.7265 43.9213 -32.4142 -106.809 150.221 -33.0117 174.712 181.392 PRESSAVG: 240960 -80.5335 -28.0963 31.6893 -89.6722 -17.7716 51.4356 -115.851 43.6109 -44.7177 GPRESSAVG: 240960 -71.4665 -32.1191 34.9001 -85.9158 -26.8722 55.4618 -118.732 43.5299 -44.592 TIMING: 240960 CPU: 763.535, 0.00311747/step Wall: 763.535, 0.00311748/step, 0.22432 hours remaining, 236.390625 MB of memory in use. ENERGY: 240960 4007.5434 20515.3115 14782.5086 256.0958 -203091.2343 3008.1712 115.9247 0.0000 52563.7640 -107841.9151 302.0847 -160405.6791 -107470.9004 300.2941 22.0707 52.6429 765629.7534 -47.6743 -47.6436 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 241000 WRITING COORDINATES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART COORDINATES PRESSURE: 241000 82.7511 -139.404 123.348 -153.917 -286.713 165.173 33.0476 111.958 -431.988 GPRESSURE: 241000 94.7 -142.011 160.509 -40.9748 -222.017 125.383 55.8687 63.4424 -433.316 PRESSAVG: 241000 4.3443 76.2833 121.365 31.5864 -38.1327 -17.4146 -14.6077 -41.1243 -39.9524 GPRESSAVG: 241000 5.31006 81.5029 120.161 32.3744 -40.3092 -17.9728 -14.2841 -37.8375 -38.4694 TIMING: 241000 CPU: 763.717, 0.00455081/step Wall: 763.717, 0.00455081/step, 0.327405 hours remaining, 236.390625 MB of memory in use. ENERGY: 241000 3986.9782 20706.7926 14721.8150 240.4326 -202636.1767 2710.7474 119.4395 0.0000 52283.4536 -107866.5177 300.4737 -160149.9713 -107507.6405 300.9865 -211.9834 -186.8776 767446.3534 -24.5803 -24.4895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 241000 WRITING VELOCITIES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 241040 -308.474 -94.4207 17.7317 -18.463 -85.7833 -129.382 -17.7019 -144.688 -136.305 GPRESSURE: 241040 -216.136 52.7024 -43.4291 -95.2292 -123.692 -191.471 -27.6731 -132.118 -114.78 PRESSAVG: 241040 74.6402 -101.054 -45.5304 -62.8415 -132.6 144.453 -112.905 91.2167 -54.5664 GPRESSAVG: 241040 72.0841 -98.6635 -38.8337 -68.0411 -132.002 142.735 -119.692 84.9797 -51.1993 TIMING: 241040 CPU: 763.89, 0.00432222/step Wall: 763.89, 0.00432222/step, 0.310912 hours remaining, 236.390625 MB of memory in use. ENERGY: 241040 4013.3526 20546.8718 14726.2999 249.8985 -202822.8268 2925.9080 113.7460 0.0000 52257.6283 -107989.1218 300.3253 -160246.7501 -107622.3307 300.4969 -176.8542 -151.5360 767460.7028 -37.5089 -37.0392 PRESSURE: 241080 46.4883 53.2424 205.739 127.193 -208.58 254.751 207.453 289.942 -273.211 GPRESSURE: 241080 12.3528 -15.1199 271.195 86.5122 -132.352 302.677 149.099 472.922 -226.454 PRESSAVG: 241080 71.9515 -114.325 -11.533 -31.8776 -38.8209 65.1062 -19.5178 71.4614 27.5648 GPRESSAVG: 241080 71.8951 -117.263 -21.7081 -25.2348 -33.5189 60.8882 -17.6841 79.1517 21.883 TIMING: 241080 CPU: 764.015, 0.00311938/step Wall: 764.015, 0.00311938/step, 0.224353 hours remaining, 236.390625 MB of memory in use. ENERGY: 241080 4040.5007 20522.7734 14760.0346 250.4400 -202977.9358 3201.2735 106.4266 0.0000 52047.6124 -108048.8745 299.1183 -160096.4869 -107685.0066 299.5348 -145.1009 -115.4842 767199.8573 20.2318 20.0864 PRESSURE: 241120 116.348 -211.512 130.279 -153.729 280.298 -42.9925 150.569 82.8153 154.738 GPRESSURE: 241120 160.933 -248.055 78.7764 -129.541 202.552 -95.159 225.642 121.538 268.706 PRESSAVG: 241120 93.5238 -55.6639 18.01 13.9442 63.2902 60.3628 28.6088 151.439 -61.1053 GPRESSAVG: 241120 88.1264 -59.103 24.298 11.0705 62.8926 55.2673 30.5181 149.718 -54.8744 TIMING: 241120 CPU: 764.139, 0.00310126/step Wall: 764.139, 0.00310126/step, 0.223015 hours remaining, 236.593750 MB of memory in use. ENERGY: 241120 3970.9322 20654.0638 14717.6187 244.8662 -203104.5548 3218.8370 115.1607 0.0000 52045.5339 -108137.5424 299.1064 -160183.0763 -107778.6468 299.8774 183.7947 210.7301 767269.2316 31.9029 32.0482 PRESSURE: 241160 -57.5941 10.5319 30.1884 22.4762 129.396 -207.501 75.8527 -93.8662 52.9698 GPRESSURE: 241160 -45.1442 -10.7344 -3.5914 49.841 162.859 -155.389 72.0949 -55.3457 81.4783 PRESSAVG: 241160 -19.8367 6.04688 -6.23773 31.1181 0.936185 -105.55 26.6473 25.2933 -9.5542 GPRESSAVG: 241160 -10.1974 8.52889 -7.94497 34.318 -2.17506 -92.7211 23.8796 20.9959 -16.0517 TIMING: 241160 CPU: 764.263, 0.00309606/step Wall: 764.263, 0.00309606/step, 0.222607 hours remaining, 236.593750 MB of memory in use. ENERGY: 241160 3988.0904 20417.0963 14844.8290 225.1226 -202875.5246 2955.9083 112.6283 0.0000 52116.8739 -108214.9759 299.5164 -160331.8498 -107845.8304 299.0101 41.5906 66.3978 768204.6907 -9.4849 -9.4747 PRESSURE: 241200 191.305 -49.278 -15.4965 -75.1403 -35.4738 125.084 12.3624 134.13 -253.664 GPRESSURE: 241200 231.044 -165.234 -4.93878 42.1528 19.3219 25.6365 14.1101 42.7725 -261.332 PRESSAVG: 241200 -16.2472 -57.5529 -21.1648 -54.6651 -63.3963 -4.43958 31.8553 36.4513 -67.3034 GPRESSAVG: 241200 -17.1503 -57.4788 -25.361 -57.1062 -66.0574 -7.62632 39.4651 34.6363 -64.2902 TIMING: 241200 CPU: 764.387, 0.00310082/step Wall: 764.387, 0.00310082/step, 0.222914 hours remaining, 236.593750 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: 241200 3994.2948 20468.1651 14706.1252 268.2625 -202987.1772 3164.0844 104.8806 0.0000 52052.8515 -108228.5132 299.1485 -160281.3646 -107869.3345 299.0538 -32.6107 -3.6556 767790.7462 -48.9823 -49.1660 PRESSURE: 241240 -143.505 13.001 32.7341 -7.09582 -83.64 5.11072 9.18185 -76.6292 -294.732 GPRESSURE: 241240 -98.0132 -12.5984 -22.223 2.50821 -3.312 7.45204 81.9825 83.0847 -360.622 PRESSAVG: 241240 -3.35638 31.2917 -10.9667 4.17577 -40.9627 114.637 -7.11423 66.0108 46.0692 GPRESSAVG: 241240 -3.98793 33.2145 -12.556 -0.600467 -34.4447 123.438 -8.97879 62.8143 41.7777 TIMING: 241240 CPU: 764.511, 0.00309516/step Wall: 764.511, 0.00309516/step, 0.222473 hours remaining, 236.632812 MB of memory in use. ENERGY: 241240 3934.4891 20501.1844 14717.6192 263.6981 -202662.7207 2968.7732 100.1587 0.0000 51972.8867 -108203.9113 298.6889 -160176.7980 -107844.9722 298.6644 -173.9588 -153.9825 768059.7680 0.5834 1.1150 PRESSURE: 241280 -401.328 159.101 174.484 109.91 -286.357 151.098 94.5869 42.7887 -409.706 GPRESSURE: 241280 -404.003 111.941 171.252 85.1618 -293.021 21.4507 81.3543 125.362 -301.818 PRESSAVG: 241280 69.3098 0.129869 53.6711 -33.1987 51.6227 91.7622 4.30739 -5.63471 -65.0176 GPRESSAVG: 241280 63.7309 -2.24728 59.9716 -39.4198 51.6117 82.6223 -2.81944 4.78134 -60.8022 TIMING: 241280 CPU: 764.635, 0.0031153/step Wall: 764.635, 0.0031153/step, 0.223886 hours remaining, 236.632812 MB of memory in use. ENERGY: 241280 4022.0373 20485.6662 14718.6477 251.5525 -202664.1764 2983.8128 110.0387 0.0000 51970.3647 -108122.0566 298.6744 -160092.4213 -107760.6106 298.7186 -365.7971 -332.9475 768081.3625 18.6383 18.1802 PRESSURE: 241320 -646.879 248.805 146.858 230.497 -243.52 195.321 65.8475 89.2888 -374.43 GPRESSURE: 241320 -507.047 280.981 59.5051 198.038 -289.758 280.08 36.0754 -35.8636 -376.383 PRESSAVG: 241320 21.7856 81.1116 99.7378 43.0723 -37.9356 185.352 12.441 75.24 -4.50109 GPRESSAVG: 241320 22.0724 86.5954 102.211 62.2498 -37.5628 189.592 23.818 59.1013 -3.76229 TIMING: 241320 CPU: 764.76, 0.00310351/step Wall: 764.76, 0.00310351/step, 0.223005 hours remaining, 236.632812 MB of memory in use. ENERGY: 241320 4111.0450 20388.9773 14673.6293 248.0007 -202759.9799 2936.3303 117.2017 0.0000 52135.5784 -108149.2172 299.6239 -160284.7955 -107779.9280 299.4842 -421.6096 -391.0630 768677.5734 -6.8837 -6.4176 PRESSURE: 241360 280.368 -138.024 -67.3317 -115.781 -161.886 116.512 -87.967 12.026 -30.3477 GPRESSURE: 241360 349.422 -110.447 -117.941 -154.342 -256.017 86.4682 -37.745 8.90401 53.4878 PRESSAVG: 241360 63.5728 1.73175 -24.4894 6.87683 -156.479 144.893 -67.3154 43.5817 14.5354 GPRESSAVG: 241360 68.144 8.6357 -32.4845 -9.43525 -158.026 140.288 -70.4194 54.4086 10.922 TIMING: 241360 CPU: 764.883, 0.00309331/step Wall: 764.883, 0.00309332/step, 0.222238 hours remaining, 236.632812 MB of memory in use. ENERGY: 241360 3972.4015 20576.7422 14709.7275 248.3286 -203223.7796 3288.1926 126.2748 0.0000 52040.4035 -108261.7089 299.0769 -160302.1124 -107908.5284 299.2495 29.3779 48.9643 767784.7803 -26.1237 -26.3201 PRESSURE: 241400 10.6583 -210.586 -193.485 -182.129 -107.419 129.599 -162.575 79.1626 367.242 GPRESSURE: 241400 107.844 -106.637 -245.605 -2.58576 9.11431 202.173 -84.5506 51.0569 248.791 PRESSAVG: 241400 84.8681 -46.6189 -92.8393 -13.1459 -149.638 157.152 -85.1739 66.6848 74.026 GPRESSAVG: 241400 80.0684 -64.073 -85.8378 6.15226 -143.813 156.045 -85.7572 73.4681 73.6331 TIMING: 241400 CPU: 765.008, 0.00310913/step Wall: 765.008, 0.00310913/step, 0.223339 hours remaining, 236.753906 MB of memory in use. ENERGY: 241400 3938.5015 20545.0114 14724.1128 240.5006 -203090.9553 3216.5943 116.8521 0.0000 51938.4241 -108370.9583 298.4908 -160309.3825 -108011.3102 298.7244 90.1604 121.9165 767557.3531 3.0855 3.2962 PRESSURE: 241440 30.6832 11.3427 121.87 21.1043 180.653 10.9681 182.228 3.62172 79.1704 GPRESSURE: 241440 80.0661 24.1439 201.462 -99.1187 122.289 39.0304 122.501 -48.4237 160.131 PRESSAVG: 241440 -40.6302 -65.7067 5.84378 -47.0536 -50.4839 5.21497 48.4034 -17.2817 -9.88112 GPRESSAVG: 241440 -37.5195 -60.1117 8.31805 -59.3076 -57.4689 8.33535 54.4837 -25.2434 -8.76738 TIMING: 241440 CPU: 765.132, 0.00312104/step Wall: 765.132, 0.00312104/step, 0.22416 hours remaining, 236.753906 MB of memory in use. ENERGY: 241440 3988.9656 20583.0643 14702.4841 250.5663 -203253.4022 3252.7673 117.0965 0.0000 51987.4002 -108371.0580 298.7723 -160358.4582 -108013.2835 299.1922 96.8356 120.8286 767606.1496 -33.6651 -34.5853 PRESSURE: 241480 76.1322 -134.78 -334.406 -135.331 249.973 -75.9388 -213.398 2.98824 234.75 GPRESSURE: 241480 106.881 -30.5859 -309.245 -81.7475 352.605 -147.165 -127.174 -23.4198 179.151 PRESSAVG: 241480 33.4181 -51.5516 -68.9961 -40.3864 -25.6927 -21.2972 23.0414 0.258817 27.0508 GPRESSAVG: 241480 31.1827 -42.3149 -67.4226 -40.3043 -25.1763 -24.0476 24.839 2.97203 29.191 TIMING: 241480 CPU: 765.256, 0.00308236/step Wall: 765.256, 0.00308236/step, 0.221348 hours remaining, 237.003906 MB of memory in use. ENERGY: 241480 3900.5286 20396.3758 14712.4119 227.0042 -203302.1977 3404.4077 115.6811 0.0000 52064.7852 -108481.0033 299.2170 -160545.7884 -108113.3641 299.2183 186.9515 212.8788 766214.8265 11.5921 11.7325 PRESSURE: 241520 -173.725 -115.679 -154.658 -177.892 -342.516 -115.701 -15.5644 29.194 -113.864 GPRESSURE: 241520 -120.968 -247.982 -221.436 -307.709 -373.876 -122.332 -95.0339 146.333 -64.4686 PRESSAVG: 241520 29.3678 -92.0007 -117.449 -118.354 -7.05202 -39.7639 23.1931 80.6604 -1.29338 GPRESSAVG: 241520 30.854 -102.375 -121.549 -123.61 -5.51356 -31.6351 12.1035 85.4708 -4.24427 TIMING: 241520 CPU: 765.38, 0.00309673/step Wall: 765.38, 0.00309673/step, 0.222345 hours remaining, 237.003906 MB of memory in use. ENERGY: 241520 4114.9735 20551.5533 14697.3186 252.6358 -202812.9317 2893.9862 117.3902 0.0000 51717.6470 -108467.4272 297.2220 -160185.0742 -108100.3201 298.9530 -210.0346 -186.4374 767069.4584 7.0075 7.0321 PRESSURE: 241560 -351.703 -21.5354 -138.611 -61.8892 -486.935 -90.5601 -53.906 120.472 -170.945 GPRESSURE: 241560 -303.903 90.7455 -110.556 6.2687 -425.14 -46.3444 2.81425 40.44 -194.312 PRESSAVG: 241560 -64.5024 -101.346 -128.529 -163.295 133.038 28.2939 -13.8868 215.248 -27.2017 GPRESSAVG: 241560 -65.1939 -112.904 -125.745 -154.022 130.427 21.8253 -14.9847 209.205 -22.7785 TIMING: 241560 CPU: 765.504, 0.00309795/step Wall: 765.504, 0.00309795/step, 0.222399 hours remaining, 237.003906 MB of memory in use. ENERGY: 241560 4032.7185 20464.4371 14728.5713 211.3693 -202994.0535 2969.6707 124.6507 0.0000 51997.6305 -108465.0054 298.8311 -160462.6359 -108109.1888 299.2239 -336.5279 -307.7850 766446.7201 13.7780 14.1514 PRESSURE: 241600 -8.304 -47.7649 141.645 -63.6164 -18.5612 -349.873 160.967 -149.187 -156.551 GPRESSURE: 241600 -9.27815 -50.4937 143.462 -239.114 40.7575 -386.71 123.631 -111.293 -121.665 PRESSAVG: 241600 67.8227 -151.19 -112.228 -181.323 -6.50527 -196.816 -58.4794 23.403 66.7857 GPRESSAVG: 241600 67.4224 -126.42 -110.94 -186.247 -2.42415 -200.581 -58.5666 26.2638 63.8782 TIMING: 241600 CPU: 765.627, 0.00309844/step Wall: 765.627, 0.00309844/step, 0.222399 hours remaining, 237.003906 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: 241600 3933.4315 20475.1036 14709.5080 251.1245 -202615.2694 2744.1421 122.4190 0.0000 52001.7336 -108377.8071 298.8547 -160379.5407 -108023.5356 299.0108 -61.1387 -30.0618 765686.3989 42.7010 42.9588 PRESSURE: 241640 285.088 -232.688 -259.218 -246.505 228.931 -302.567 -262.996 -130.635 -90.7362 GPRESSURE: 241640 357.867 -182.744 -192.242 -129.025 211.529 -270.08 -269.698 -96.1144 -73.5445 PRESSAVG: 241640 -80.55 -54.5756 -47.906 -64.0434 65.1939 -182.615 -45.0164 4.29278 -11.2021 GPRESSAVG: 241640 -75.0704 -70.3062 -59.337 -52.5832 62.7381 -167.958 -39.288 -4.65219 -12.9401 TIMING: 241640 CPU: 765.752, 0.00310067/step Wall: 765.752, 0.00310067/step, 0.222525 hours remaining, 237.003906 MB of memory in use. ENERGY: 241640 3929.5788 20615.3414 14670.2907 224.6957 -202854.5882 2977.0832 114.9201 0.0000 51900.6819 -108421.9964 298.2739 -160322.6783 -108058.2255 298.9863 141.0942 165.2840 765146.5916 -8.8527 -8.4242 PRESSURE: 241680 -218.171 -20.3665 132.253 -33.5438 -10.217 -17.7707 60.6369 85.7265 -96.4849 GPRESSURE: 241680 -207.959 -118.927 90.341 63.5305 4.74406 -64.0329 180.32 161.57 -43.1152 PRESSAVG: 241680 -53.3289 -8.88752 90.6425 -25.0382 -1.53419 -78.9749 50.6229 53.3029 -49.1445 GPRESSAVG: 241680 -53.0495 -3.03005 91.158 -34.2222 4.4638 -84.8419 48.3044 68.4067 -55.8457 TIMING: 241680 CPU: 765.876, 0.0031211/step Wall: 765.876, 0.0031211/step, 0.223956 hours remaining, 237.003906 MB of memory in use. ENERGY: 241680 3904.4065 20562.7882 14694.2988 243.0226 -202942.1870 2819.1863 114.5062 0.0000 52086.0139 -108517.9646 299.3390 -160603.9785 -108146.5382 298.8631 -108.2908 -82.1102 766251.2874 -34.6692 -34.8105 PRESSURE: 241720 -152.417 -31.6535 -120.827 -59.505 -440.214 130.2 -180.331 168.66 163.594 GPRESSURE: 241720 -84.9587 -81.4953 -227.333 -22.8397 -446.853 106.743 -124.715 55.177 166.395 PRESSAVG: 241720 35.811 3.57891 37.0423 -9.32957 -4.2231 3.3345 -38.7114 74.466 -31.7461 GPRESSAVG: 241720 36.7132 1.64339 40.0755 -6.44674 -11.7528 -3.66954 -37.5436 61.5701 -24.0884 TIMING: 241720 CPU: 766.001, 0.0031092/step Wall: 766.001, 0.0031092/step, 0.223068 hours remaining, 237.003906 MB of memory in use. ENERGY: 241720 4075.4154 20509.0879 14693.6742 235.9636 -202985.2193 2961.4056 104.3511 0.0000 51734.4438 -108670.8777 297.3186 -160405.3215 -108309.9607 298.6935 -143.0125 -121.8056 765331.0465 -0.0527 0.2907 PRESSURE: 241760 -45.4767 -58.2163 206.371 -102.157 155.214 -263.847 168.679 -324.12 216.361 GPRESSURE: 241760 -10.241 -45.9069 216.847 -60.8757 209.806 -186.695 181.037 -289.981 223.011 PRESSAVG: 241760 -6.51737 -40.1866 56.5624 -78.0561 86.1263 -22.4029 5.30252 -33.801 52.412 GPRESSAVG: 241760 -8.24507 -20.4163 57.9893 -84.9783 91.1203 -20.8068 2.57211 -29.6766 50.8859 TIMING: 241760 CPU: 766.125, 0.00309907/step Wall: 766.125, 0.00309907/step, 0.222306 hours remaining, 237.003906 MB of memory in use. ENERGY: 241760 3989.8497 20392.9159 14651.2834 227.2330 -203142.2558 3013.1993 110.1416 0.0000 52063.2241 -108694.4090 299.2081 -160757.6331 -108339.4940 299.4409 108.6994 140.8589 763449.3501 44.0070 44.5870 PRESSURE: 241800 35.4848 -23.4101 -123.414 -93.879 2.02481 227.227 -164.646 146.535 -62.6448 GPRESSURE: 241800 63.3885 -63.0623 -140.512 -56.3228 13.1614 209.819 -189.117 118.629 -28.9469 PRESSAVG: 241800 36.2785 101.485 56.4163 52.5134 68.7029 133.491 8.85354 48.2499 -36.3885 GPRESSAVG: 241800 29.657 76.3057 53.1593 49.6948 65.3272 130.122 3.14377 47.3888 -26.2241 TIMING: 241800 CPU: 766.249, 0.00310195/step Wall: 766.249, 0.00310195/step, 0.222479 hours remaining, 237.003906 MB of memory in use. ENERGY: 241800 3979.5491 20300.4452 14685.2207 253.1822 -203019.9834 2797.3688 114.5347 0.0000 52103.9412 -108785.7415 299.4421 -160889.6827 -108408.6884 298.2742 -8.3784 15.8677 763603.3260 22.8643 22.9200 PRESSURE: 241840 -193.99 19.2105 103.277 -116.255 81.5741 -94.9287 185.712 -119.562 -376.734 GPRESSURE: 241840 -172.132 26.7731 43.8865 8.38302 150.608 -86.1981 164.638 -97.9173 -391.849 PRESSAVG: 241840 -40.5371 -20.6251 23.7354 -130.071 110.959 83.1892 47.6704 27.858 7.07368 GPRESSAVG: 241840 -34.4587 -9.10905 25.3467 -122.464 115.383 87.6198 50.3436 29.5277 -5.79114 TIMING: 241840 CPU: 766.373, 0.00309342/step Wall: 766.373, 0.00309343/step, 0.221833 hours remaining, 237.003906 MB of memory in use. ENERGY: 241840 3958.5157 20411.6844 14636.5690 220.5704 -202739.8945 2713.7755 122.1044 0.0000 51832.6486 -108844.0264 297.8829 -160676.6750 -108472.9819 298.0996 -163.0500 -137.7912 763325.3769 25.8320 25.0445 PRESSURE: 241880 -599.819 142.489 -73.4635 53.065 -19.1423 -12.5281 -41.4406 -21.0041 -200.282 GPRESSURE: 241880 -627.823 105.176 12.048 42.1347 10.0205 -87.9884 -89.2439 11.1958 -149.274 PRESSAVG: 241880 -102.9 170.887 -65.8646 54.3442 176.636 87.4996 2.51376 73.7454 14.4458 GPRESSAVG: 241880 -106.647 160.556 -68.6621 60.0526 175.085 88.3884 5.99894 68.0347 21.3222 TIMING: 241880 CPU: 766.498, 0.0031292/step Wall: 766.498, 0.00312921/step, 0.224364 hours remaining, 237.003906 MB of memory in use. ENERGY: 241880 3980.5084 20347.3923 14611.3124 234.4709 -202601.8681 2514.3205 122.0166 0.0000 51956.9946 -108834.8523 298.5976 -160791.8469 -108467.2788 297.5019 -273.0812 -255.6922 765922.5875 29.3938 29.9199 PRESSURE: 241920 -689.556 -23.7889 335.282 -46.6794 -482.5 56.8701 304.778 52.1484 -91.4415 GPRESSURE: 241920 -641.504 81.5885 351.31 64.2556 -372.412 18.376 299.101 159.302 -154.962 PRESSAVG: 241920 -196.053 168.721 -20.7674 110.227 44.9327 15.0184 -13.3989 12.1044 9.62056 GPRESSAVG: 241920 -196.54 178.409 -14.5701 108.603 48.3087 12.5343 -10.9961 19.7745 8.44556 TIMING: 241920 CPU: 766.622, 0.00310157/step Wall: 766.622, 0.00310157/step, 0.222348 hours remaining, 237.027344 MB of memory in use. ENERGY: 241920 4012.5005 20445.0619 14716.6266 245.0574 -202637.9352 2461.9337 109.5393 0.0000 51788.4385 -108858.7773 297.6289 -160647.2158 -108492.8948 297.5372 -421.1659 -389.6263 766195.3489 -47.1664 -46.5951 PRESSURE: 241960 -117.719 176.324 -149.27 179.938 156.309 -167.517 -200.834 -116.567 39.345 GPRESSURE: 241960 -107.118 67.6457 -193.814 34.2918 172.422 -206.644 -219.741 -25.2587 90.1878 PRESSAVG: 241960 8.75931 54.4307 -7.24819 41.8195 46.4233 -81.8432 -59.0605 -60.7888 19.2681 GPRESSAVG: 241960 5.55661 44.3111 -18.2965 31.0489 45.1624 -82.1566 -63.4592 -56.919 22.576 TIMING: 241960 CPU: 766.745, 0.00309189/step Wall: 766.745, 0.00309188/step, 0.221619 hours remaining, 237.027344 MB of memory in use. ENERGY: 241960 3956.7337 20331.9574 14732.0678 230.2553 -203352.1711 3222.4346 112.7174 0.0000 51923.5385 -108842.4664 298.4053 -160766.0049 -108486.2286 298.0425 25.9780 51.8308 764638.9208 24.8169 24.4317 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 -73.7916 -190.24 11.2183 -126.732 -124.865 -178.579 -23.9226 -160.827 243.763 GPRESSURE: 242000 20.0784 22.3348 39.3921 -3.63494 -58.6593 -207.872 -122.617 -155.661 158.651 PRESSAVG: 242000 -91.6938 -77.0954 -49.4598 -45.2127 56.7062 -124.192 -77.3991 -68.6747 -13.8136 GPRESSAVG: 242000 -82.2126 -72.0924 -38.512 -28.1527 55.755 -123.39 -77.3305 -79.1514 -22.5677 TIMING: 242000 CPU: 766.976, 0.00576403/step Wall: 766.976, 0.00576404/step, 0.413089 hours remaining, 237.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 242000 3926.3769 20496.0510 14664.3971 227.1747 -202876.3759 2828.6358 123.4454 0.0000 51764.1679 -108846.1270 297.4894 -160610.2949 -108484.7254 298.2255 15.0354 40.0235 764970.5108 -16.2671 -16.3417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 242000 PRESSURE: 242040 174.437 53.0801 -20.2432 147.542 166.587 72.4258 -76.9695 123.78 328.194 GPRESSURE: 242040 155.206 -6.89533 -21.6023 116.267 165.342 78.2729 -95.7131 129.079 413.934 PRESSAVG: 242040 -70.3881 -103.818 53.1548 -11.3559 70.2685 -38.8075 -8.0717 -11.803 36.7324 GPRESSAVG: 242040 -74.6059 -102.632 52.7901 -17.7842 69.5597 -38.212 3.62507 -8.20133 41.4948 TIMING: 242040 CPU: 767.122, 0.00364489/step Wall: 767.122, 0.00364489/step, 0.261176 hours remaining, 237.027344 MB of memory in use. ENERGY: 242040 3896.0170 20458.3315 14677.7164 244.1127 -203055.3896 2914.4073 122.0520 0.0000 51955.9063 -108786.8463 298.5913 -160742.7525 -108421.9454 298.1324 223.0731 244.8274 764157.7930 12.2043 12.1495 PRESSURE: 242080 162.91 69.6139 86.1279 137.164 1.24801 -29.4629 42.7012 83.4865 97.3166 GPRESSURE: 242080 188.006 70.3504 42.8283 219.602 123.242 101.098 99.6923 94.4134 45.2448 PRESSAVG: 242080 10.1291 3.34742 75.9579 77.7725 4.35647 -17.1242 26.6749 53.2301 69.8674 GPRESSAVG: 242080 13.2193 1.26883 77.2475 81.2527 8.18649 -17.583 21.3601 55.3024 64.2348 TIMING: 242080 CPU: 767.246, 0.00311763/step Wall: 767.246, 0.00311763/step, 0.223361 hours remaining, 237.027344 MB of memory in use. ENERGY: 242080 3945.9299 20384.9039 14723.2411 254.0321 -203141.0524 2833.2926 119.8017 0.0000 52073.8538 -108805.9972 299.2692 -160879.8510 -108448.9517 298.1285 87.1584 118.8312 764146.2812 28.1177 28.5469 PRESSURE: 242120 22.1486 104.836 157.626 129.967 -48.7539 -178.595 113.933 -29.2863 -333.456 GPRESSURE: 242120 28.0738 91.5361 82.0786 73.7588 5.81758 -142.954 145.904 -99.7153 -336.942 PRESSAVG: 242120 95.9639 -31.6041 128.264 21.3717 -44.1618 -117.174 93.8833 18.2108 -82.0416 GPRESSAVG: 242120 91.4487 -35.0367 124.609 20.8759 -47.5697 -125.906 90.2182 25.7972 -74.6081 TIMING: 242120 CPU: 767.371, 0.00311887/step Wall: 767.371, 0.00311887/step, 0.223415 hours remaining, 237.027344 MB of memory in use. ENERGY: 242120 3986.6867 20471.5703 14676.2473 262.0757 -203415.4709 3205.9725 121.4185 0.0000 51838.5095 -108852.9905 297.9166 -160691.5000 -108494.7295 298.4744 -120.0206 -101.0170 763672.9161 -10.0798 -10.2430 PRESSURE: 242160 -349.992 -329.894 186.451 -354.233 -456.36 239.204 155.142 279.402 -314.554 GPRESSURE: 242160 -382.553 -285.357 185.946 -242.308 -304.345 285.368 232.98 125.79 -354.905 PRESSAVG: 242160 -52.1913 -111.359 111.165 -117.164 19.3996 -40.9788 65.224 74.2782 -19.5253 GPRESSAVG: 242160 -50.0572 -97.4095 117.601 -126.325 22.6875 -32.9366 61.0347 58.8354 -25.0552 TIMING: 242160 CPU: 767.495, 0.0031013/step Wall: 767.495, 0.00310131/step, 0.222123 hours remaining, 237.031250 MB of memory in use. ENERGY: 242160 4014.4610 20420.6934 14685.5427 242.4102 -202926.6870 2696.1045 117.1020 0.0000 51962.7509 -108787.6225 298.6306 -160750.3733 -108430.4232 297.8258 -373.6353 -347.2674 765499.8679 -17.4390 -17.4750 PRESSURE: 242200 13.1195 239.81 125.535 214.439 -206.807 30.9093 94.2074 -63.6692 150.114 GPRESSURE: 242200 37.9432 111.013 57.3794 283.532 -220.356 46.3548 173.045 -45.4157 210.907 PRESSAVG: 242200 30.1949 -5.96548 60.2555 -35.7798 -89.7033 58.8538 34.6054 24.3862 -13.3012 GPRESSAVG: 242200 35.887 -21.1138 52.2986 -33.6411 -94.3934 54.2732 48.0534 29.814 -13.9163 TIMING: 242200 CPU: 767.619, 0.00310061/step Wall: 767.619, 0.00310061/step, 0.222038 hours remaining, 237.031250 MB of memory in use. ENERGY: 242200 3997.5866 20419.8020 14695.7539 233.9018 -203023.2016 2884.8996 121.7219 0.0000 51888.5761 -108780.9597 298.2044 -160669.5358 -108416.7515 298.3692 -14.5248 9.4980 765619.5075 -24.2699 -24.1409 PRESSURE: 242240 -329.375 -161.584 111.771 -155.424 5.18 84.3472 72.9557 -6.62594 130.69 GPRESSURE: 242240 -217.551 -116.038 81.2163 -54.8056 -24.7166 87.4496 13.1497 -104.364 126.304 PRESSAVG: 242240 1.54667 -48.6853 135.119 -49.9677 43.6224 33.5453 101.697 -73.5921 19.6904 GPRESSAVG: 242240 -2.50404 -47.9369 142.748 -50.2517 37.9273 41.8302 91.9485 -77.0999 28.9466 TIMING: 242240 CPU: 767.743, 0.00309693/step Wall: 767.743, 0.00309693/step, 0.22174 hours remaining, 237.039062 MB of memory in use. ENERGY: 242240 3931.1210 20421.2897 14576.3074 240.3947 -203474.3542 3109.5511 113.8570 0.0000 52334.5396 -108747.2938 300.7673 -161081.8334 -108376.1421 299.0736 -64.5016 -38.6546 765212.9573 21.6198 21.4566 PRESSURE: 242280 -65.1155 -217.367 167.039 -219.903 -289.193 1.82159 142.82 -86.0956 14.7661 GPRESSURE: 242280 -6.52921 -184.246 307.425 -149.967 -315.368 14.3029 117.429 -75.2573 70.6176 PRESSAVG: 242280 38.9317 -18.5035 126.093 -12.5847 67.8656 55.9112 89.8847 -23.2613 48.3841 GPRESSAVG: 242280 40.589 -4.51984 122.57 -9.38243 73.7703 52.5928 91.6826 -15.195 42.208 TIMING: 242280 CPU: 767.868, 0.00312348/step Wall: 767.868, 0.00312348/step, 0.223606 hours remaining, 237.039062 MB of memory in use. ENERGY: 242280 3989.3641 20589.3328 14642.1552 250.0492 -203285.1428 2920.0801 114.3897 0.0000 51944.3974 -108835.3744 298.5252 -160779.7718 -108479.8162 298.6668 -113.1807 -83.7599 764577.8978 51.7271 52.1891 PRESSURE: 242320 -295.127 34.2556 -67.7711 14.1446 -47.1442 60.5223 -95.3026 56.1487 129.456 GPRESSURE: 242320 -268.822 20.7228 -63.478 14.1273 -42.2456 15.5199 -105.848 -30.5058 162.083 PRESSAVG: 242320 -10.1807 -75.8484 48.5084 -95.0283 -33.3717 -20.0082 7.66074 -57.6158 -15.6535 GPRESSAVG: 242320 -15.9822 -79.3746 40.3304 -101.18 -33.8516 -22.2372 -3.94419 -64.2627 -9.98644 TIMING: 242320 CPU: 767.992, 0.00310247/step Wall: 767.992, 0.00310247/step, 0.222068 hours remaining, 237.035156 MB of memory in use. ENERGY: 242320 3964.2277 20418.8359 14697.2120 237.3373 -203184.1887 2808.3584 116.8003 0.0000 52080.0340 -108861.3832 299.3047 -160941.4171 -108493.1930 297.7860 -70.9382 -49.6615 764705.8658 -19.7353 -19.9401 PRESSURE: 242360 186.213 102.473 162.718 72.0659 -219.437 -103.236 121.334 -89.1918 -51.5074 GPRESSURE: 242360 193.653 57.3021 227.036 17.7059 -193.995 -27.323 -73.0976 26.9881 -7.13661 PRESSAVG: 242360 104.577 9.64919 94.5781 -12.6271 -95.307 66.4264 66.7262 71.9046 -14.1202 GPRESSAVG: 242360 115.628 3.46024 101.848 -5.32278 -97.0276 67.668 79.1275 78.3448 -21.9531 TIMING: 242360 CPU: 768.116, 0.00310139/step Wall: 768.116, 0.00310139/step, 0.221956 hours remaining, 237.035156 MB of memory in use. ENERGY: 242360 4000.6853 20585.3125 14741.6455 254.7245 -203366.2770 3156.4292 115.5786 0.0000 51742.7310 -108769.1705 297.3662 -160511.9015 -108405.6891 298.1564 -28.2438 -2.4929 764971.1797 -1.6166 -1.1174 PRESSURE: 242400 -145.589 -82.5172 -23.8173 -82.3797 -253.778 -13.5929 -82.8624 56.0332 -329.606 GPRESSURE: 242400 -107.389 53.9366 82.2897 -64.5583 -223.312 -97.641 -85.3379 207.243 -325.383 PRESSAVG: 242400 84.6125 17.2111 73.1685 -6.86553 -180.849 -5.68503 29.4854 27.6941 -42.2135 GPRESSAVG: 242400 76.3864 16.4356 79.1955 -10.5628 -176.631 -12.3811 23.9349 31.5661 -40.1406 TIMING: 242400 CPU: 768.239, 0.0030669/step Wall: 768.239, 0.0030669/step, 0.219453 hours remaining, 237.035156 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: 242400 3875.9816 20487.9139 14657.0527 240.3599 -203364.5230 3097.2630 116.5041 0.0000 52093.1438 -108796.3039 299.3800 -160889.4477 -108439.3035 298.4706 -242.9911 -218.6949 765755.2179 -46.1499 -46.7951 PRESSURE: 242440 -255.076 114.157 183.97 143.953 -307.898 -59.6244 135.809 -54.8754 34.6176 GPRESSURE: 242440 -208.889 139.808 146.387 144.776 -278.491 6.29385 115.179 -176.288 37.6316 PRESSAVG: 242440 29.8063 -10.9545 140.218 13.9563 85.7433 -105.345 69.0113 -56.8327 59.4437 GPRESSAVG: 242440 29.7203 -6.28908 132.859 15.7791 85.9877 -95.9913 68.2189 -66.4349 57.834 TIMING: 242440 CPU: 768.362, 0.00307758/step Wall: 768.362, 0.00307757/step, 0.220183 hours remaining, 237.070312 MB of memory in use. ENERGY: 242440 3946.7657 20520.0465 14713.8270 256.2792 -203335.3219 3050.7503 110.3969 0.0000 51946.2610 -108790.9953 298.5359 -160737.2563 -108432.9569 299.0222 -176.1189 -149.9162 765492.8182 58.3311 57.8473 PRESSURE: 242480 -405.343 -118.56 57.4937 -95.2632 -413.895 5.42033 95.4558 -47.7105 -82.4799 GPRESSURE: 242480 -354.039 -30.2647 70.6329 -175.981 -410.186 46.1862 61.6322 -135.257 -75.717 PRESSAVG: 242480 -35.2705 -19.4019 71.82 6.77189 17.2411 133.549 67.7539 109.07 46.3847 GPRESSAVG: 242480 -30.0752 -23.365 78.4232 2.35322 12.568 128.258 68.6069 103.008 46.4071 TIMING: 242480 CPU: 768.486, 0.00310157/step Wall: 768.486, 0.00310157/step, 0.221866 hours remaining, 237.070312 MB of memory in use. ENERGY: 242480 3953.6304 20526.8374 14619.5736 256.7479 -202747.0933 2769.7537 123.2917 0.0000 51711.9669 -108785.2917 297.1894 -160497.2586 -108426.1954 298.3010 -300.5728 -279.9808 765589.5444 9.4518 9.6333 PRESSURE: 242520 -453.205 39.8855 -97.1157 47.6872 -316.762 104.908 -36.0014 -46.4055 -107.773 GPRESSURE: 242520 -369.404 93.3149 -88.9621 36.156 -339.937 174.656 -69.549 36.1823 -108.308 PRESSAVG: 242520 50.2164 73.6524 -38.6233 85.4298 -134.002 118.179 14.973 14.3304 25.1938 GPRESSAVG: 242520 43.2492 74.4171 -42.1944 88.6746 -128.179 114.474 16.1834 20.6129 25.3353 TIMING: 242520 CPU: 768.61, 0.00308533/step Wall: 768.61, 0.00308533/step, 0.22067 hours remaining, 237.058594 MB of memory in use. ENERGY: 242520 3923.0859 20666.7310 14679.6383 236.1456 -202879.0441 2567.8739 115.1762 0.0000 51936.4756 -108753.9176 298.4796 -160690.3932 -108399.1546 298.5560 -292.5803 -272.5496 766452.0621 -19.5306 -19.8648 PRESSURE: 242560 214.78 -27.9116 194.271 -51.8159 27.6416 458.341 259.106 327.379 79.8404 GPRESSURE: 242560 251.414 -19.4158 239.647 -33.0135 27.1261 351.738 304.248 247.659 122.283 PRESSAVG: 242560 38.0746 3.2262 -6.63085 1.82492 -85.8538 177.923 51.367 24.2333 -103.257 GPRESSAVG: 242560 37.2884 9.60545 -5.68248 -1.52702 -91.6368 178.695 55.7789 21.9441 -96.2927 TIMING: 242560 CPU: 768.733, 0.00307556/step Wall: 768.733, 0.00307556/step, 0.219937 hours remaining, 237.058594 MB of memory in use. ENERGY: 242560 4039.6348 20474.5443 14698.9229 233.5323 -203615.7005 3434.5572 115.4503 0.0000 51901.1473 -108717.9113 298.2766 -160619.0586 -108367.7354 298.9657 107.4208 133.6077 765222.3692 -50.3454 -50.2137 PRESSURE: 242600 74.6453 -104.856 -289.375 -141.22 268.915 -58.1029 -158.217 -95.7089 351.872 GPRESSURE: 242600 120.11 -82.2971 -234.065 -93.3747 317.429 -4.77051 -78.8821 80.1521 340.563 PRESSAVG: 242600 -40.3258 18.1649 -5.53504 -10.6421 -44.0025 135.479 96.225 46.0066 77.2761 GPRESSAVG: 242600 -38.4598 15.3176 -4.5533 -5.80386 -43.9832 140.284 98.0766 53.1708 73.4972 TIMING: 242600 CPU: 768.856, 0.00308383/step Wall: 768.856, 0.00308383/step, 0.220494 hours remaining, 237.058594 MB of memory in use. ENERGY: 242600 3935.5042 20665.9026 14587.1078 230.8650 -203308.2125 3082.5263 124.2857 0.0000 51974.1918 -108707.8292 298.6964 -160682.0210 -108333.5870 298.5806 231.8106 259.3674 765290.7890 -2.3507 -2.9819 PRESSURE: 242640 -215.03 231.465 92.133 162.329 -229.738 -33.2569 230.222 -2.82415 -529.404 GPRESSURE: 242640 -271.242 146.851 33.6838 280.876 -113.172 -1.46707 139.424 -77.3124 -522.862 PRESSAVG: 242640 -76.4202 77.043 -134.707 16.6028 97.7882 -18.4918 10.0899 -8.79824 -54.1313 GPRESSAVG: 242640 -76.3968 70.0197 -135.222 8.37495 100.664 -17.1889 5.14348 -13.388 -57.1791 TIMING: 242640 CPU: 768.979, 0.00307917/step Wall: 768.979, 0.00307918/step, 0.220127 hours remaining, 237.058594 MB of memory in use. ENERGY: 242640 3949.5337 20489.9228 14651.7124 247.4335 -203041.6738 2888.5918 129.8283 0.0000 52036.9250 -108647.7264 299.0569 -160684.6514 -108278.3355 298.3168 -324.7240 -302.4254 765361.9187 -10.9211 -10.9705 PRESSURE: 242680 -60.2848 26.5506 -162.644 -67.4373 299.331 -36.9307 -41.0606 32.645 -97.3613 GPRESSURE: 242680 -84.6008 29.6671 -271.483 -44.4488 343.029 -23.9852 -13.2423 176.716 -43.0152 PRESSAVG: 242680 -16.0212 40.7709 -49.5731 -38.9935 119.32 -33.4369 83.1717 25.9173 11.332 GPRESSAVG: 242680 -23.8615 57.4249 -59.2641 -27.8674 127.498 -35.8738 94.0833 19.857 10.0736 TIMING: 242680 CPU: 769.103, 0.00309154/step Wall: 769.103, 0.00309154/step, 0.220976 hours remaining, 237.058594 MB of memory in use. ENERGY: 242680 3970.9024 20465.4107 14645.2445 237.2603 -202912.3091 2711.9046 125.1483 0.0000 52122.1992 -108634.2391 299.5470 -160756.4383 -108265.6390 299.4027 47.2284 71.8045 764278.4631 38.2104 37.9035 PRESSURE: 242720 183.462 12.5736 67.4927 -83.4442 -126.433 35.2943 108.029 27.4473 290.522 GPRESSURE: 242720 183.013 67.1215 27.8248 -63.9188 -86.9476 -84.504 305.674 72.3778 344.747 PRESSAVG: 242720 -23.1532 33.8376 -49.7648 -64.3785 35.5797 32.0581 33.4936 54.8867 -27.8917 GPRESSAVG: 242720 -16.4831 31.1523 -43.4788 -78.713 32.7022 23.7919 26.0623 76.1446 -30.1435 TIMING: 242720 CPU: 769.227, 0.0031029/step Wall: 769.227, 0.0031029/step, 0.221754 hours remaining, 237.058594 MB of memory in use. ENERGY: 242720 3976.7526 20518.9759 14576.3214 247.3212 -202924.1893 2909.1175 119.7925 0.0000 52143.8419 -108432.0663 299.6714 -160575.9082 -108077.5010 299.1993 115.8505 146.9374 764528.7625 -5.1551 -4.6415 PRESSURE: 242760 -89.2711 104.083 2.82975 98.2311 -192.876 -173.01 -34.7646 -213.75 -49.2194 GPRESSURE: 242760 17.6529 135.306 53.2819 155.839 -195.74 -129.698 -51.2842 8.20808 -88.97 PRESSAVG: 242760 12.908 54.2237 19.5046 0.910169 54.0327 22.201 19.7335 -5.2515 19.4868 GPRESSAVG: 242760 17.1686 43.9006 20.3138 17.0966 48.6832 28.6366 13.1218 -14.8186 22.076 TIMING: 242760 CPU: 769.35, 0.0030827/step Wall: 769.35, 0.0030827/step, 0.220276 hours remaining, 237.058594 MB of memory in use. ENERGY: 242760 4032.4794 20291.0927 14662.3889 248.1694 -202568.1784 2620.1830 110.7072 0.0000 52201.4534 -108401.7044 300.0025 -160603.1578 -108038.7033 299.4519 -110.4555 -89.0191 763910.6844 28.8091 29.3093 PRESSURE: 242800 89.4988 183.62 -303.815 245.657 142.732 -21.4499 -380.271 -8.03904 104.967 GPRESSURE: 242800 66.1517 159.973 -309.202 223.45 238.086 28.8115 -444.23 -54.5131 97.5166 PRESSAVG: 242800 17.3957 118.786 37.5751 152.113 63.9046 58.4635 -27.4195 49.5842 -21.8016 GPRESSAVG: 242800 10.1392 116.156 32.1538 154.79 64.3793 54.2301 -17.385 46.089 -15.333 TIMING: 242800 CPU: 769.474, 0.00310658/step Wall: 769.474, 0.00310658/step, 0.221948 hours remaining, 237.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 242800 4043.9097 20464.2059 14711.8753 246.9370 -202957.7793 3025.4682 127.1349 0.0000 51942.6583 -108395.5901 298.5152 -160338.2484 -108036.7518 298.8873 112.3994 133.9181 763120.6753 19.8329 19.7285 PRESSURE: 242840 -43.8347 -302.713 26.3249 -223.841 -13.9826 77.2652 -86.45 127.928 20.3185 GPRESSURE: 242840 32.1657 -228.315 53.4071 -269.052 41.4981 31.5534 7.70295 224.058 -42.6053 PRESSAVG: 242840 2.45256 59.4511 69.0069 134.25 -44.1252 65.4216 -25.3787 94.226 -40.3777 GPRESSAVG: 242840 6.76087 64.958 66.5798 121.942 -42.5005 66.8782 -30.4996 86.9148 -47.2304 TIMING: 242840 CPU: 769.598, 0.00309825/step Wall: 769.598, 0.00309825/step, 0.221318 hours remaining, 237.058594 MB of memory in use. ENERGY: 242840 3950.2329 20323.4668 14727.6146 268.5535 -202568.9338 2542.2717 126.7218 0.0000 52256.6911 -108373.3814 300.3199 -160630.0725 -108011.4050 298.9564 -12.4996 10.3528 764514.5633 -27.3501 -27.6567 PRESSURE: 242880 32.5912 46.421 3.7008 113.779 15.222 79.1858 -74.5374 112.607 134.571 GPRESSURE: 242880 36.5255 1.49368 -12.5964 98.1374 103.611 91.3033 -52.876 158.256 122.188 PRESSAVG: 242880 -59.2007 -25.3616 159.153 43.8534 140.267 30.8319 63.7486 84.2765 -66.4414 GPRESSAVG: 242880 -63.5215 -24.6449 159.266 52.1009 144.472 32.1498 61.9193 88.7627 -66.0705 TIMING: 242880 CPU: 769.724, 0.00313884/step Wall: 769.724, 0.00313884/step, 0.224183 hours remaining, 237.058594 MB of memory in use. ENERGY: 242880 3952.2397 20401.8620 14713.5743 240.7252 -202639.6399 2732.0764 118.4059 0.0000 52066.7005 -108414.0559 299.2280 -160480.7563 -108059.1177 299.6656 60.7948 87.4417 764113.3286 4.8750 4.9601 PRESSURE: 242920 -158.181 -116.118 252.737 -52.4222 -270.726 261.258 221.881 311.48 -129.743 GPRESSURE: 242920 -119.747 -90.6246 233.533 -15.7888 -217.647 195.029 92.6521 202.23 -138.88 PRESSAVG: 242920 -12.1927 -50.6726 175.108 15.9474 -57.9121 58.1687 115.883 93.2029 3.3574 GPRESSAVG: 242920 -12.1431 -51.7004 173.395 11.2219 -57.0805 60.5975 118.568 89.6005 3.26299 TIMING: 242920 CPU: 769.849, 0.00312819/step Wall: 769.849, 0.00312819/step, 0.223388 hours remaining, 237.058594 MB of memory in use. ENERGY: 242920 3984.5000 20595.5746 14648.7805 264.7010 -202636.7620 2695.3934 122.5848 0.0000 51937.6212 -108387.6064 298.4862 -160325.2276 -108029.4945 299.7086 -186.2169 -158.7579 764775.7767 -22.2491 -21.9869 PRESSURE: 242960 -293.788 119.279 384.7 132.714 -24.2921 -305.455 404.518 -246.515 -225.401 GPRESSURE: 242960 -152.026 102.443 295.087 45.5718 -34.5363 -153.801 407.311 -284.564 -288.119 PRESSAVG: 242960 -31.0049 -33.8852 132.977 -2.86786 -79.6564 -46.0445 139.081 15.5111 -24.3781 GPRESSAVG: 242960 -22.7204 -29.3428 131.179 2.75376 -92.0018 -48.4941 140.737 13.519 -19.6775 TIMING: 242960 CPU: 769.974, 0.00311896/step Wall: 769.974, 0.00311896/step, 0.222693 hours remaining, 237.058594 MB of memory in use. ENERGY: 242960 4021.6485 20427.7332 14738.2991 246.7469 -202581.1970 2600.2003 124.9415 0.0000 52107.9955 -108313.6321 299.4654 -160421.6275 -107958.6048 298.9769 -181.1603 -158.2271 764411.1366 -45.0131 -44.7999 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: 243000 303.68 -178.703 -180.708 -183.7 -28.3254 -40.1384 -158.819 8.06374 51.108 GPRESSURE: 243000 323.36 -225.652 -203.217 -192.441 76.2558 -7.22952 -118.673 42.8576 -1.00243 PRESSAVG: 243000 137.51 -1.55477 7.47944 3.79547 -137.265 11.9391 27.9811 58.3569 -2.56516 GPRESSAVG: 243000 128.207 -10.1823 15.7681 -2.33178 -120.465 12.2908 25.1947 72.5396 -10.3921 TIMING: 243000 CPU: 770.175, 0.00503786/step Wall: 770.175, 0.00503787/step, 0.359648 hours remaining, 237.058594 MB of memory in use. ENERGY: 243000 3964.2525 20484.9710 14732.2068 237.7878 -202546.7972 2711.6742 127.3730 0.0000 52036.3231 -108252.2090 299.0535 -160288.5321 -107893.8000 299.1879 108.8207 132.8710 764642.5267 -0.7736 -0.8833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 243000 PRESSURE: 243040 128.538 25.2818 477.03 30.6932 -27.5055 -300.085 503.417 -277.093 -121.334 GPRESSURE: 243040 197.668 39.2283 405.922 65.4581 -71.1973 -233.651 430.742 -317.421 -49.1303 PRESSAVG: 243040 29.2265 38.8091 105.783 34.2248 -80.2095 -128.253 135.977 -105.275 -48.0591 GPRESSAVG: 243040 35.1986 40.257 105.137 44.5484 -92.4626 -130.006 136.324 -103.352 -41.9809 TIMING: 243040 CPU: 770.315, 0.00348139/step Wall: 770.315, 0.00348139/step, 0.248494 hours remaining, 237.058594 MB of memory in use. ENERGY: 243040 4028.3262 20548.4195 14726.4818 258.5871 -202938.1832 2740.6761 109.9187 0.0000 52170.0267 -108355.7471 299.8219 -160525.7738 -107980.9714 299.7826 -6.7672 25.7800 764706.9049 -33.0140 -33.0816 PRESSURE: 243080 199.211 33.9959 90.3014 48.3997 48.955 36.563 111.535 123.173 -181.065 GPRESSURE: 243080 162.496 -33.9939 -15.1006 26.6713 107.532 44.5983 -55.9252 24.5877 -124.721 PRESSAVG: 243080 -37.9408 -40.3262 -40.9177 -25.3373 171.749 -184.133 -13.5423 -130.772 40.5184 GPRESSAVG: 243080 -38.2229 -45.5331 -47.5816 -29.7577 175.789 -180.412 -14.8316 -144.547 35.8582 TIMING: 243080 CPU: 770.439, 0.00310457/step Wall: 770.439, 0.00310457/step, 0.221563 hours remaining, 237.058594 MB of memory in use. ENERGY: 243080 4081.7167 20562.0695 14686.3095 232.2888 -203457.3793 3331.4505 110.8973 0.0000 52112.1462 -108340.5008 299.4892 -160452.6470 -107981.9641 299.4382 22.3671 48.4359 764568.5041 58.1088 57.8080 PRESSURE: 243120 -64.704 61.0621 -52.7992 74.0942 -116.061 -33.6368 -41.5065 12.5611 -67.4412 GPRESSURE: 243120 57.9374 97.3361 -68.923 122.207 -147.543 -18.6417 -125.517 10.5267 -85.9849 PRESSAVG: 243120 -8.01848 30.3639 -22.5646 50.3408 44.6739 -68.5385 -9.72402 3.59486 22.9133 GPRESSAVG: 243120 -5.96909 39.4051 -17.6613 55.5721 44.8584 -66.0801 -6.94156 5.77389 19.793 TIMING: 243120 CPU: 770.563, 0.0031042/step Wall: 770.563, 0.00310419/step, 0.221502 hours remaining, 237.058594 MB of memory in use. ENERGY: 243120 4025.1797 20669.5665 14701.6671 231.3142 -202936.8453 2711.8457 112.1340 0.0000 52163.0489 -108322.0890 299.7818 -160485.1379 -107957.3340 300.1452 -82.7356 -58.5302 765804.6459 19.8562 19.5608 PRESSURE: 243160 -124.538 -15.8886 -53.9341 -23.0416 -106.509 -113.293 -10.396 -45.3823 470.53 GPRESSURE: 243160 -32.0172 -94.1651 -117.112 84.4397 -27.7387 -190.372 -56.2407 -78.5713 394.722 PRESSAVG: 243160 -95.2311 64.0282 79.9682 59.8072 54.4162 12.3667 96.7469 66.0509 -37.4307 GPRESSAVG: 243160 -102.87 60.5736 83.1843 53.1502 58.8713 8.82754 96.5673 65.6913 -31.3904 TIMING: 243160 CPU: 770.687, 0.00309283/step Wall: 770.687, 0.00309283/step, 0.220656 hours remaining, 237.058594 MB of memory in use. ENERGY: 243160 3937.7880 20571.5538 14759.3353 257.9312 -203209.6390 2956.9844 117.4868 0.0000 52190.3656 -108418.1940 299.9387 -160608.5596 -108055.8005 300.0443 79.8280 111.6555 765520.7926 -26.0819 -25.1299 PRESSURE: 243200 205.883 -12.0547 -263.378 -31.4107 522.051 48.0957 -221.239 -3.3145 20.9833 GPRESSURE: 243200 266.5 -74.5716 -161.48 -62.8926 566.143 92.6092 -306.082 61.3814 -14.6048 PRESSAVG: 243200 -72.7458 3.28089 -138.829 -13.4453 87.2964 -27.2916 -96.4645 -15.8491 21.5063 GPRESSAVG: 243200 -69.0887 11.699 -143.83 -15.343 79.0742 -26.2004 -91.0273 -14.6214 24.337 TIMING: 243200 CPU: 770.812, 0.00312345/step Wall: 770.812, 0.00312345/step, 0.222806 hours remaining, 237.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 243200 4002.4095 20501.7770 14728.8290 259.2917 -203245.4455 3241.3367 113.9206 0.0000 52024.5653 -108373.3157 298.9859 -160397.8810 -108003.3671 299.2306 249.6391 272.6794 765783.3827 12.0190 11.4408 PRESSURE: 243240 -22.7795 -126.39 -167.969 -158.426 -161.396 21.9667 -101.946 -123.43 -99.4323 GPRESSURE: 243240 -76.1162 -100.518 -182.574 -223.266 -90.901 -41.527 30.3614 -277.242 -47.1129 PRESSAVG: 243240 -58.2012 65.3779 -55.6025 48.1237 73.5757 7.81568 7.22233 -95.1067 -11.1265 GPRESSAVG: 243240 -59.5024 60.9314 -55.2038 45.3217 76.9431 10.3234 5.36026 -95.0562 -14.0994 TIMING: 243240 CPU: 770.936, 0.00310148/step Wall: 770.936, 0.00310148/step, 0.221204 hours remaining, 237.058594 MB of memory in use. ENERGY: 243240 4004.9725 20474.8777 14757.3911 233.6884 -203227.6036 3036.4265 114.6424 0.0000 52305.2306 -108300.3744 300.5989 -160605.6050 -107934.0906 299.2128 -94.5358 -71.3767 766704.7789 1.4160 1.1138 PRESSURE: 243280 -74.7624 19.3197 157.921 -36.0766 -259.613 -262.77 171.548 -428.923 -2.52427 GPRESSURE: 243280 -56.7073 -3.81496 118.044 -87.7083 -213.229 -171.077 239.462 -276.054 21.8357 PRESSAVG: 243280 -66.9935 -29.6187 -51.9407 -75.2909 9.31991 150.769 -15.2563 -3.16456 0.479077 GPRESSAVG: 243280 -63.1831 -32.0139 -45.0444 -74.2581 9.08552 150.775 -17.1463 -13.9337 -0.48492 TIMING: 243280 CPU: 771.06, 0.00311561/step Wall: 771.06, 0.00311561/step, 0.222178 hours remaining, 237.062500 MB of memory in use. ENERGY: 243280 3974.3699 20429.1853 14635.1284 259.2033 -203256.9921 3109.8244 118.0229 0.0000 52348.8058 -108382.4520 300.8493 -160731.2579 -108017.3771 299.3833 -112.2999 -82.7003 766550.3804 -19.0648 -18.1942 PRESSURE: 243320 131.449 -166.354 -62.2729 -195.317 -399.049 24.2363 -75.051 -57.5313 -54.5364 GPRESSURE: 243320 52.1487 -134.386 -4.04942 -202.458 -257.866 -58.3145 -117.943 -139.025 -36.5523 PRESSAVG: 243320 -39.6879 -14.9612 132.153 -60.5094 -136.238 90.2117 132.086 -44.529 15.9967 GPRESSAVG: 243320 -45.7338 -17.3637 119.739 -56.6463 -130.38 92.3363 135.477 -32.1727 16.0555 TIMING: 243320 CPU: 771.185, 0.00311285/step Wall: 771.185, 0.00311285/step, 0.221946 hours remaining, 237.062500 MB of memory in use. ENERGY: 243320 3943.3959 20495.0078 14631.1306 258.0536 -202906.5925 2970.3857 125.4046 0.0000 52166.1993 -108317.0150 299.7999 -160483.2143 -107953.4919 299.6134 -107.3789 -80.7565 768254.9410 -53.3097 -53.3526 PRESSURE: 243360 114.863 -44.9117 -93.4555 -72.0133 243.437 -53.4605 -140.647 -74.8199 91.6303 GPRESSURE: 243360 215.11 8.62199 -59.945 -12.5002 217.666 -157.796 -103.578 -53.3337 74.367 PRESSAVG: 243360 26.5639 -51.7277 38.8516 -78.3299 -82.1542 -86.4884 2.86461 -128.707 -66.0328 GPRESSAVG: 243360 31.9825 -50.1859 55.5637 -75.6157 -91.9098 -87.4755 -7.85894 -128.026 -61.2515 TIMING: 243360 CPU: 771.309, 0.00309812/step Wall: 771.309, 0.00309812/step, 0.220862 hours remaining, 237.062500 MB of memory in use. ENERGY: 243360 3911.9815 20572.8790 14695.5969 254.6509 -203024.2655 3099.5948 110.0965 0.0000 51968.1103 -108411.3556 298.6614 -160379.4659 -108052.8581 298.8029 149.9768 169.0475 767949.2613 -40.5410 -40.3929 PRESSURE: 243400 -45.9085 -98.1815 220.328 -106.193 51.0515 51.346 142.268 47.1855 458.196 GPRESSURE: 243400 -60.2697 -48.6185 222.399 -120.024 121.883 63.1899 201.776 -73.1937 475.644 PRESSAVG: 243400 121.174 -26.6818 109.338 -47.7746 -24.0146 -35.9075 46.0492 -29.3403 48.342 GPRESSAVG: 243400 120.855 -30.8369 102.824 -42.1388 -17.4713 -34.1971 45.8255 -29.4272 41.043 TIMING: 243400 CPU: 771.433, 0.0031071/step Wall: 771.433, 0.0031071/step, 0.221467 hours remaining, 237.062500 MB of memory in use. ENERGY: 243400 3978.4899 20563.6114 14735.4548 253.7573 -203674.5040 3507.6635 110.0494 0.0000 52174.0598 -108351.4178 299.8450 -160525.4776 -107995.3497 299.6473 154.4465 179.0858 766397.1238 48.5006 48.1424 PRESSURE: 243440 -245.672 6.43703 240.876 16.3686 -126.744 -81.4567 122.351 -84.6285 176.669 GPRESSURE: 243440 -179.179 -95.5847 209.266 67.7482 -77.8587 -105.663 34.8491 -92.5552 133.448 PRESSAVG: 243440 -8.7964 -6.13926 209.878 -8.43369 -13.6563 -25.6768 107.366 -34.4824 -22.1715 GPRESSAVG: 243440 -13.4621 -15.2274 213.698 -18.1395 -10.5155 -32.8792 107.711 -39.6115 -20.2218 TIMING: 243440 CPU: 771.557, 0.00310951/step Wall: 771.557, 0.00310951/step, 0.221604 hours remaining, 237.062500 MB of memory in use. ENERGY: 243440 3925.2598 20619.2472 14704.9387 238.2947 -203028.5677 2968.5238 107.9283 0.0000 52063.2292 -108401.1459 299.2081 -160464.3751 -108034.9373 299.6517 -65.2489 -41.1966 766208.3975 -14.8747 -14.7332 PRESSURE: 243480 223.902 23.9194 219.398 18.2509 218.402 -47.2473 95.2824 -53.9978 -153.551 GPRESSURE: 243480 167.112 41.8514 206.369 -87.2059 215.141 -80.6497 3.20625 16.026 -25.1546 PRESSAVG: 243480 -55.6216 -72.6323 174.141 -63.0268 55.2632 -34.5525 60.9088 -27.239 15.685 GPRESSAVG: 243480 -52.1073 -56.6932 158.217 -65.2697 47.0069 -21.5775 74.5411 -34.9613 19.8076 TIMING: 243480 CPU: 771.681, 0.00309477/step Wall: 771.681, 0.00309477/step, 0.220519 hours remaining, 237.062500 MB of memory in use. ENERGY: 243480 3985.5408 20527.3768 14698.9421 265.1694 -202958.2784 2948.8209 107.3809 0.0000 51994.4349 -108430.6126 298.8127 -160425.0476 -108076.4549 299.1647 96.2511 119.0326 765881.3115 5.1089 4.9024 PRESSURE: 243520 285.037 -17.4681 11.2547 37.2044 90.6246 100.056 -94.7905 98.7662 24.2077 GPRESSURE: 243520 234.769 -26.9471 -10.149 141.988 219.454 88.5472 6.84785 119.374 33.038 PRESSAVG: 243520 -31.1519 -32.245 88.6598 -11.6971 85.5765 -72.6435 -36.6803 -78.7371 -11.7531 GPRESSAVG: 243520 -25.3061 -34.6893 97.4285 -12.8104 81.6545 -80.9888 -48.817 -73.7802 -14.0721 TIMING: 243520 CPU: 771.806, 0.00311147/step Wall: 771.806, 0.00311147/step, 0.221675 hours remaining, 237.062500 MB of memory in use. ENERGY: 243520 3962.7336 20382.5663 14709.5256 233.8282 -203426.2893 3322.5510 116.4922 0.0000 52373.1558 -108325.4366 300.9892 -160698.5924 -107960.0763 299.5400 133.2898 162.4202 765253.3308 14.2239 14.0921 PRESSURE: 243560 25.7236 124.349 122.657 179.82 -208.303 -321.56 65.5024 -344.591 -122.198 GPRESSURE: 243560 -45.8519 182.382 68.3918 180.719 -133.279 -264.586 131.892 -333.81 -54.5111 PRESSAVG: 243560 -7.45139 22.9215 104.035 81.0217 -91.4151 -118.648 16.8323 -140.588 38.8757 GPRESSAVG: 243560 -13.1507 26.2927 103.966 85.1554 -83.9559 -119.587 22.1476 -125.699 37.1611 TIMING: 243560 CPU: 771.931, 0.0031247/step Wall: 771.931, 0.0031247/step, 0.222583 hours remaining, 237.062500 MB of memory in use. ENERGY: 243560 4044.7533 20446.3082 14767.8056 236.6797 -203113.2476 2977.7545 114.2510 0.0000 52163.9590 -108361.7363 299.7870 -160525.6953 -108001.4134 299.6713 -101.5923 -77.8808 766299.6672 -19.9969 -19.9818 PRESSURE: 243600 -226.351 57.5453 -192.283 94.1213 1.01736 -148.031 -116.974 -164.421 -63.9417 GPRESSURE: 243600 -145.361 36.3781 -179.11 -52.4352 -25.0998 -91.6966 -235.07 -292.641 -29.3363 PRESSAVG: 243600 -35.9141 -1.381 -83.1998 48.2714 112.841 -94.7052 -81.0135 -115.338 -3.03003 GPRESSAVG: 243600 -30.8623 2.75408 -76.8956 36.2255 108.837 -90.1591 -75.6003 -124.814 -3.61526 TIMING: 243600 CPU: 772.055, 0.00310607/step Wall: 772.055, 0.00310608/step, 0.221222 hours remaining, 237.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 243600 3975.3697 20320.2057 14720.7673 258.7316 -202920.2376 2911.2432 116.6926 0.0000 52291.1108 -108326.1166 300.5177 -160617.2275 -107968.5004 300.0320 -96.4252 -66.5991 766490.4106 24.6324 24.7865 PRESSURE: 243640 -222.66 -36.9056 -33.3444 -40.8397 -237.466 -123.141 107.738 -93.9282 -124.904 GPRESSURE: 243640 -140.133 43.6253 8.90303 88.9866 -224.228 -42.8371 144.508 -29.0936 -147.032 PRESSAVG: 243640 -91.3474 -43.9594 47.2432 -29.9472 -31.7697 -137.498 173.195 -141.443 -32.9459 GPRESSAVG: 243640 -95.2195 -46.9557 35.2532 -18.0799 -28.4208 -143.244 168.153 -140.188 -33.2244 TIMING: 243640 CPU: 772.178, 0.00307957/step Wall: 772.178, 0.00307957/step, 0.2193 hours remaining, 237.062500 MB of memory in use. ENERGY: 243640 3993.7709 20488.7548 14783.4394 252.6787 -202895.0124 2902.2174 124.4074 0.0000 52000.1502 -108349.5937 298.8456 -160349.7439 -107990.7615 299.4156 -195.0101 -170.4643 767611.6521 -52.0210 -52.2883 PRESSURE: 243680 -555.616 -255.576 151.496 -283.612 6.94115 -175.988 260.476 -111.455 -102.486 GPRESSURE: 243680 -452.103 -256.752 27.1902 -241.798 -81.9153 -126.306 214.162 -38.0724 -51.38 PRESSAVG: 243680 -1.94926 -4.34334 -73.0585 -17.8742 20.2253 -41.6982 50.4695 11.5399 54.3299 GPRESSAVG: 243680 -0.466679 -13.0113 -79.1762 -15.0838 14.0495 -48.8825 58.2941 14.2833 59.4386 TIMING: 243680 CPU: 772.303, 0.00312776/step Wall: 772.303, 0.00312776/step, 0.222697 hours remaining, 237.062500 MB of memory in use. ENERGY: 243680 4067.1061 20458.3584 14658.7890 241.1031 -203251.5037 3013.5412 120.1418 0.0000 52300.7967 -108391.6674 300.5734 -160692.4641 -108018.2628 299.8173 -217.0536 -195.1328 766358.0362 24.2020 24.3405 PRESSURE: 243720 17.2923 -221.951 140.167 -246.258 184.21 -81.7821 125.289 -25.5133 -65.7172 GPRESSURE: 243720 -19.7979 -45.6583 170.905 -245.422 144.532 9.602 266.534 26.8323 87.8361 PRESSAVG: 243720 -131.708 -32.7801 -76.3004 -67.3054 160.385 -89.2124 -21.3739 -11.1992 -3.48232 GPRESSAVG: 243720 -133.961 -29.9893 -63.5852 -67.2715 159.813 -74.6215 -21.7632 -11.9912 -0.17576 TIMING: 243720 CPU: 772.427, 0.00308665/step Wall: 772.427, 0.00308665/step, 0.219735 hours remaining, 237.062500 MB of memory in use. ENERGY: 243720 4102.2325 20602.5511 14701.8549 234.3477 -203232.3687 3123.4096 112.3216 0.0000 51949.2249 -108406.4264 298.5529 -160355.6513 -108047.7461 299.3669 45.2616 70.8569 765852.4754 8.3981 8.5587 PRESSURE: 243760 375.728 32.9638 143.878 16.6231 588.325 -191.12 76.0103 -119.792 157.664 GPRESSURE: 243760 433.227 -9.67823 107.231 9.72933 561.985 -152.128 -39.6711 -248.103 213.122 PRESSAVG: 243760 73.7429 -42.5349 38.5296 -59.2679 56.8243 -89.9035 -11.6464 -22.6847 28.8002 GPRESSAVG: 243760 70.3921 -39.9514 31.8115 -65.1133 62.9928 -97.9586 -20.5566 -27.624 24.1159 TIMING: 243760 CPU: 772.551, 0.00309803/step Wall: 772.551, 0.00309803/step, 0.220511 hours remaining, 237.062500 MB of memory in use. ENERGY: 243760 4041.0192 20321.1212 14715.8196 265.8518 -203664.9113 3604.9986 124.1892 0.0000 52156.6244 -108435.2874 299.7448 -160591.9117 -108062.9835 299.7191 373.9054 402.7780 765382.8249 53.1225 52.5003 PRESSURE: 243800 150.019 -81.5315 218.177 -108.297 -112.381 -132.453 150.834 -111.983 382.683 GPRESSURE: 243800 138.779 -89.7067 170.707 -99.0792 25.0767 -65.3111 169.628 -108.572 350.471 PRESSAVG: 243800 -35.6953 -49.5663 119.21 -75.3599 17.1862 -53.3153 47.5273 -5.29616 -44.1732 GPRESSAVG: 243800 -23.4374 -54.3773 129.366 -76.0166 12.0601 -45.0335 37.9204 -4.45546 -48.8878 TIMING: 243800 CPU: 772.675, 0.00312033/step Wall: 772.675, 0.00312033/step, 0.222063 hours remaining, 237.074219 MB of memory in use. ENERGY: 243800 4061.3538 20499.7009 14686.7078 261.2077 -203449.6542 3358.0770 110.4353 0.0000 51982.6746 -108489.4971 298.7451 -160472.1717 -108129.5789 299.1889 140.1069 171.4424 765889.5635 -20.8941 -20.0884 PRESSURE: 243840 52.9389 96.5718 43.0414 62.6593 385.992 115.572 -51.303 100.022 193.702 GPRESSURE: 243840 94.6525 155.754 97.0582 2.93108 387.045 41.7761 -43.6214 86.1477 214.886 PRESSAVG: 243840 -17.1884 -46.6584 5.20105 -75.6333 84.4242 -63.1347 -65.5843 -64.7481 20.5373 GPRESSAVG: 243840 -34.1845 -36.3837 -1.97419 -72.1367 92.6264 -68.3793 -51.5629 -64.4207 26.148 TIMING: 243840 CPU: 772.799, 0.00310342/step Wall: 772.799, 0.00310342/step, 0.220825 hours remaining, 237.074219 MB of memory in use. ENERGY: 243840 3952.5875 20482.3369 14671.3159 238.9788 -203404.8490 3065.0410 113.4746 0.0000 52316.6475 -108564.4668 300.6645 -160881.1144 -108191.3259 299.4997 210.8777 232.1945 765241.5811 29.2577 28.1966 PRESSURE: 243880 -237.29 16.6401 318.511 -6.59713 137.303 -35.7278 221.263 -21.7445 204.267 GPRESSURE: 243880 -157.224 -50.5633 262.701 -3.57862 159.654 -7.84868 217.07 61.5558 189.513 PRESSAVG: 243880 -33.5463 -27.2658 146.818 -51.1192 132.761 20.703 37.8396 23.2305 12.6695 GPRESSAVG: 243880 -18.0506 -29.7195 148.871 -57.544 124.037 21.6746 33.3166 18.7289 10.1292 TIMING: 243880 CPU: 772.925, 0.00314298/step Wall: 772.925, 0.00314298/step, 0.223605 hours remaining, 237.074219 MB of memory in use. ENERGY: 243880 4005.5786 20490.7239 14719.3147 252.7846 -203433.0130 3235.7545 117.1415 0.0000 52049.7870 -108561.9281 299.1308 -160611.7152 -108194.3794 298.9336 34.7603 63.9810 765094.0546 37.2948 38.7053 PRESSURE: 243920 155.047 -14.6014 124.148 -18.8757 122.264 -313.453 46.5261 -357.167 48.9617 GPRESSURE: 243920 176.668 -33.6968 108.892 3.84165 82.3857 -272.557 -81.1613 -282.567 129.725 PRESSAVG: 243920 -66.5642 -1.26716 83.02 -21.4771 47.438 -57.3634 -5.17453 -81.7927 -17.4607 GPRESSAVG: 243920 -75.7092 1.56901 82.016 -20.8244 56.5494 -56.082 0.563761 -77.0719 -19.5496 TIMING: 243920 CPU: 773.05, 0.00310817/step Wall: 773.05, 0.00310817/step, 0.221095 hours remaining, 237.074219 MB of memory in use. ENERGY: 243920 3986.4783 20594.8826 14646.0672 256.8426 -203658.0487 3447.7755 107.8277 0.0000 52010.9278 -108607.2472 298.9075 -160618.1749 -108251.0229 299.6607 108.7574 129.5929 764661.0470 -12.1957 -12.9031 PRESSURE: 243960 17.5361 -15.3084 27.7445 9.22548 -57.8814 117.52 -7.14816 102.602 -122.881 GPRESSURE: 243960 16.6011 17.6106 -17.6972 -2.97254 71.4662 222.373 -89.5582 5.91362 -147.278 PRESSAVG: 243960 -1.4906 -68.6299 -64.5669 -55.9288 -26.5211 20.9717 -119.078 -1.59808 56.5382 GPRESSAVG: 243960 1.7205 -70.4685 -59.1313 -45.0672 -30.335 14.1956 -123.148 -1.84009 59.3684 TIMING: 243960 CPU: 773.174, 0.00310375/step Wall: 773.174, 0.00310375/step, 0.220746 hours remaining, 237.074219 MB of memory in use. ENERGY: 243960 4132.3674 20362.2850 14663.5077 261.1554 -203436.3282 3394.3940 111.7095 0.0000 51993.6766 -108517.2325 298.8084 -160510.9091 -108151.2312 299.6474 -54.4086 -19.7369 765731.3340 9.5088 10.2513 PRESSURE: 244000 157.287 -161.014 -5.62887 -124.532 666.165 101.393 -39.3101 35.3564 -186.194 GPRESSURE: 244000 120.618 -31.3986 2.22291 -228.056 656.769 133.523 -95.7702 64.383 -97.9906 PRESSAVG: 244000 10.3309 -65.1203 -21.0003 -29.0477 61.8348 50.9375 -54.9406 1.11227 6.19452 GPRESSAVG: 244000 7.3603 -63.9383 -22.9919 -49.1162 64.6223 54.4024 -56.2638 5.16097 4.36496 TIMING: 244000 CPU: 773.301, 0.00317168/step Wall: 773.301, 0.00317168/step, 0.225542 hours remaining, 237.074219 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: 244000 3952.3303 20609.6317 14646.9302 246.0070 -203186.8543 3157.8385 124.9929 0.0000 52012.7736 -108436.3502 298.9181 -160449.1237 -108077.3953 298.6453 212.4193 226.4652 765152.8431 26.1201 25.4492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 244000 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: 244040 -107.268 -127.336 140.265 -116.489 -79.1044 61.0407 221.442 11.4993 440.311 GPRESSURE: 244040 -6.75765 -179.985 192.705 -238.352 -6.47652 -55.1585 145.789 4.91388 374.432 PRESSAVG: 244040 -9.003 -41.5365 -55.27 -16.8808 49.9328 -27.0848 -27.1638 -94.3436 -65.2085 GPRESSAVG: 244040 -11.6652 -36.1477 -45.2698 3.24587 50.3867 -24.3358 -21.2487 -107.632 -62.5949 TIMING: 244040 CPU: 773.524, 0.00559132/step Wall: 773.524, 0.00559131/step, 0.397542 hours remaining, 237.074219 MB of memory in use. ENERGY: 244040 4071.0005 20602.7226 14685.9415 240.3604 -203331.1422 3310.5177 124.2673 0.0000 51920.3600 -108375.9721 298.3870 -160296.3322 -108021.1775 299.4908 84.6461 120.3994 763939.6620 -8.0929 -7.9578 PRESSURE: 244080 309.598 -137.545 -211.603 -193.334 91.0199 15.9806 -50.4716 29.7487 253.588 GPRESSURE: 244080 225.919 -99.7202 -200.839 -144.212 168.408 -63.8397 -155.184 159.616 327.476 PRESSAVG: 244080 60.0078 -56.8771 -57.3812 -86.6558 78.8519 83.6691 68.2682 63.0543 14.5828 GPRESSAVG: 244080 62.3472 -65.0504 -70.185 -103.816 74.5108 80.2163 61.7497 68.3156 17.4495 TIMING: 244080 CPU: 773.649, 0.00311051/step Wall: 773.649, 0.00311052/step, 0.221123 hours remaining, 237.074219 MB of memory in use. ENERGY: 244080 3936.1747 20521.1778 14718.9416 258.8321 -203097.3478 3161.4706 120.4245 0.0000 52011.1307 -108369.1958 298.9087 -160380.3265 -108004.7045 298.7531 218.0685 240.6010 762433.6976 51.1475 51.4359 PRESSURE: 244120 -76.5873 52.8884 -226.832 -12.009 405.633 335.053 -2.39704 382.478 64.6834 GPRESSURE: 244120 29.1855 -88.6318 -255.735 53.1939 380.739 244.091 63.0639 304.314 70.6057 PRESSAVG: 244120 61.0292 -144.002 -233.672 -205.454 -92.9976 41.1131 -44.7612 72.9565 28.7042 GPRESSAVG: 244120 66.3643 -143.417 -223.695 -196.382 -99.9991 40.0162 -41.3547 72.567 28.9569 TIMING: 244120 CPU: 773.772, 0.00309028/step Wall: 773.772, 0.00309029/step, 0.219651 hours remaining, 237.074219 MB of memory in use. ENERGY: 244120 4055.0834 20430.3833 14715.9023 244.4641 -203094.8039 3080.5349 118.6415 0.0000 52039.0566 -108410.7378 299.0692 -160449.7944 -108050.6432 298.8589 131.2430 160.1768 763725.4754 -1.0881 -1.5593 PRESSURE: 244160 174.201 68.9345 -247.436 6.16595 -51.679 173.824 -71.7588 265.793 -269.641 GPRESSURE: 244160 155.721 47.421 -306.529 133.042 6.0619 184.572 8.94585 244.813 -218.068 PRESSAVG: 244160 39.6769 -10.8496 -204.515 -70.4505 6.16818 113.475 14.5229 180.884 51.1845 GPRESSAVG: 244160 37.6293 -19.1025 -213.567 -64.9379 11.9898 115.022 14.6439 178.313 46.5394 TIMING: 244160 CPU: 773.897, 0.00311565/step Wall: 773.897, 0.00311564/step, 0.221418 hours remaining, 237.085938 MB of memory in use. ENERGY: 244160 3995.8200 20460.2896 14654.0874 259.5735 -203066.1988 2971.1958 121.9500 0.0000 52196.6811 -108406.6014 299.9750 -160603.2825 -108041.6601 299.4174 -49.0396 -18.7617 764857.9066 32.3432 32.0528 PRESSURE: 244200 -45.239 -62.575 -203.731 -116.933 -160.536 -19.618 -116.447 105.555 295.434 GPRESSURE: 244200 77.22 -94.561 -258.138 -25.5199 -130.459 -82.0969 -71.9255 130.937 211.638 PRESSAVG: 244200 -83.5009 -32.4167 -153.138 -96.6302 43.6947 -70.9162 -23.8636 41.7462 -56.59 GPRESSAVG: 244200 -87.9659 -21.1137 -150.543 -103.342 50.3788 -69.3354 -19.2594 53.6179 -58.9928 TIMING: 244200 CPU: 774.021, 0.00310564/step Wall: 774.021, 0.00310564/step, 0.220673 hours remaining, 237.085938 MB of memory in use. ENERGY: 244200 4012.9420 20565.7242 14759.1304 244.8852 -203161.4329 3046.1787 117.3872 0.0000 51998.3830 -108416.8021 298.8354 -160415.1851 -108052.2902 299.2471 29.8863 52.7997 764717.6604 -32.1320 -32.1933 PRESSURE: 244240 2.50827 84.1042 38.1885 97.0318 -88.9626 -313.562 -13.5188 -207.85 185.951 GPRESSURE: 244240 -68.673 97.5833 27.0146 119.929 -14.226 -272.988 25.9514 40.8279 245.743 PRESSAVG: 244240 -38.0435 -25.5452 -7.09506 -46.8101 -40.2283 -148.054 11.7228 -26.1534 12.5092 GPRESSAVG: 244240 -38.4442 -30.4207 -1.681 -43.2664 -42.7214 -146.024 -1.36564 -29.7864 16.2001 TIMING: 244240 CPU: 774.146, 0.00312274/step Wall: 774.146, 0.00312274/step, 0.221853 hours remaining, 237.085938 MB of memory in use. ENERGY: 244240 4009.7103 20431.1353 14731.1313 273.9707 -203296.6687 3023.3085 113.8394 0.0000 52365.8904 -108347.6828 300.9475 -160713.5732 -107970.4099 299.5554 33.1655 54.2815 764492.8789 -21.9209 -21.6552 PRESSURE: 244280 72.5779 188.568 260.882 207.829 -141.32 -188.204 141.375 -106.904 -53.9951 GPRESSURE: 244280 133.497 34.8897 261.614 78.6944 -97.9272 -103.612 128.67 -119.286 -61.5138 PRESSAVG: 244280 -57.7691 -19.7638 71.2077 -9.58973 61.6853 -151.936 -18.096 -65.7811 -6.18106 GPRESSAVG: 244280 -57.2135 -16.7448 67.2536 -21.6559 62.4995 -160.183 -12.8174 -65.6195 -6.6177 TIMING: 244280 CPU: 774.271, 0.00311895/step Wall: 774.271, 0.00311895/step, 0.22155 hours remaining, 237.074219 MB of memory in use. ENERGY: 244280 3974.2578 20415.0521 14721.8708 253.7400 -203192.8051 3016.5105 121.5436 0.0000 52209.7945 -108480.0358 300.0504 -160689.8303 -108113.8073 300.4248 -40.9122 -8.6480 764827.4333 -0.7550 -0.4439 LDB: ============= START OF LOAD BALANCING ============== 787.466 LDB: ============== END OF LOAD BALANCING =============== 787.466 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 787.468 PRESSURE: 244320 -129.306 82.921 -28.9969 100.918 -294.772 -111.212 -122.799 -57.6131 379.092 GPRESSURE: 244320 -71.8521 92.2316 -51.5929 160.405 -238.798 -237.48 -98.9234 38.6284 338.415 PRESSAVG: 244320 68.2483 -51.9797 195.228 -26.1116 -71.5298 1.54202 72.3747 63.7438 56.5143 GPRESSAVG: 244320 75.6762 -49.8698 199.686 -16.0652 -76.2892 -3.00889 69.5096 70.7544 54.7822 TIMING: 244320 CPU: 774.397, 0.00314853/step Wall: 774.397, 0.00314853/step, 0.223616 hours remaining, 238.539062 MB of memory in use. ENERGY: 244320 3968.5168 20408.3226 14729.0696 237.5013 -203153.8841 3032.4629 112.1231 0.0000 52274.2600 -108391.6279 300.4209 -160665.8878 -108022.4414 299.3614 -14.9953 9.2549 763588.4041 17.7443 18.0564 PRESSURE: 244360 249.943 10.9438 -152.546 23.5093 216.269 -16.3579 -145.883 -0.806122 160.084 GPRESSURE: 244360 307.487 -15.7983 -185.091 23.6999 257.824 -25.0725 -91.4906 91.9212 129.641 PRESSAVG: 244360 12.4207 33.3621 -85.1578 52.5307 44.7331 -25.7362 -129.624 7.61286 13.7264 GPRESSAVG: 244360 9.41952 36.8985 -88.0139 51.1753 41.5688 -10.6273 -126.899 -6.79342 19.0784 TIMING: 244360 CPU: 774.521, 0.0031084/step Wall: 774.521, 0.0031084/step, 0.220731 hours remaining, 238.742188 MB of memory in use. ENERGY: 244360 4005.1958 20440.7554 14707.1531 241.0319 -203566.3579 3348.6025 114.6711 0.0000 52283.7039 -108425.2442 300.4752 -160708.9481 -108058.9453 299.6215 208.7656 231.6507 762765.9412 23.6267 23.3556 LDB: ============= START OF LOAD BALANCING ============== 787.778 LDB: Largest compute 7010 load 0.029865 is 15.3% of average load 0.195834 LDB: Average compute 0.004411 is 2.3% of average load 0.195834 LDB: TIME 787.782 LOAD: AVG 0.195834 MAX 0.21654 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.742 MB LDB: TIME 787.782 LOAD: AVG 0.195834 MAX 0.21654 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.742 MB LDB: TIME 787.782 LOAD: AVG 0.195834 MAX 0.21654 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.742 MB LDB: ============== END OF LOAD BALANCING =============== 787.784 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 787.789 PRESSURE: 244400 -204.69 -182.259 -147.152 -198.918 283.983 72.3253 -60.1468 -0.803824 -398.605 GPRESSURE: 244400 -166.743 -129.699 -101.893 -60.2624 205.641 -17.9358 -137.032 -30.4822 -290.46 PRESSAVG: 244400 3.79405 54.5496 -79.5271 49.0372 -79.4586 -23.0657 -25.9633 -51.9245 -6.00071 GPRESSAVG: 244400 1.06332 42.5967 -76.6239 57.0671 -75.5863 -29.4753 -28.3165 -55.754 -7.65837 TIMING: 244400 CPU: 774.656, 0.00337277/step Wall: 774.656, 0.00337277/step, 0.239466 hours remaining, 236.949219 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: 244400 3905.2821 20474.2099 14702.6877 245.0471 -202731.7800 2761.1661 119.3703 0.0000 52027.8852 -108496.1317 299.0050 -160524.0169 -108129.0305 298.8922 -106.4377 -83.8539 765219.0167 -27.2217 -27.3938 PRESSURE: 244440 414.585 -99.7079 -179.229 -131.504 -3.21431 77.6734 -69.0198 -39.2176 -447.482 GPRESSURE: 244440 379.05 -184.416 -293.311 -218.057 137.565 129.626 146.599 18.8839 -467.368 PRESSAVG: 244440 -24.9139 -66.1647 -136.3 -98.1082 55.3916 114.035 -22.838 6.17189 4.8737 GPRESSAVG: 244440 -23.9643 -63.5011 -141.874 -103.914 53.8257 110.708 -16.6566 11.9706 4.51585 TIMING: 244440 CPU: 774.78, 0.00310251/step Wall: 774.78, 0.00310251/step, 0.220244 hours remaining, 236.941406 MB of memory in use. ENERGY: 244440 3857.2128 20717.0360 14719.5701 247.0554 -202887.3677 2802.5133 113.1109 0.0000 51934.0332 -108496.8361 298.4656 -160430.8693 -108122.7743 299.2259 -12.0371 16.4154 764469.7047 11.7838 11.4591 PRESSURE: 244480 216.911 -25.8353 -3.94806 -96.0957 347.217 67.2311 85.289 9.83532 184.922 GPRESSURE: 244480 225.064 21.3652 -34.9306 -60.864 388.53 65.408 20.2915 -51.9426 231.089 PRESSAVG: 244480 -37.8574 -45.0004 -57.3364 -93.2024 156.597 81.0255 34.1442 -5.05306 -46.4811 GPRESSAVG: 244480 -38.6091 -47.1854 -54.3188 -88.4072 160.216 81.9105 29.6865 -9.73193 -47.2258 TIMING: 244480 CPU: 774.904, 0.00310123/step Wall: 774.904, 0.00310123/step, 0.220118 hours remaining, 237.066406 MB of memory in use. ENERGY: 244480 4043.4068 20491.9973 14731.3779 243.8877 -203427.6962 3345.5637 123.2573 0.0000 52060.7766 -108387.4291 299.1940 -160448.2057 -108021.9448 298.8634 249.6834 281.5608 764125.2008 24.0863 24.7936 PRESSURE: 244520 -335.462 -106.962 -11.3839 -151.308 178.163 145.425 52.7035 163.607 405.433 GPRESSURE: 244520 -224.104 -126.23 -29.3703 -93.0308 222.466 77.0392 16.1783 243.025 348.108 PRESSAVG: 244520 -110.234 48.134 -59.034 -13.987 106.929 -34.0485 15.6949 -56.5017 17.7452 GPRESSAVG: 244520 -104.887 48.7988 -72.7035 -15.7463 103.997 -33.7214 26.4378 -48.0915 15.5959 TIMING: 244520 CPU: 775.029, 0.00312094/step Wall: 775.029, 0.00312093/step, 0.221482 hours remaining, 237.265625 MB of memory in use. ENERGY: 244520 3977.3185 20587.8317 14676.7905 253.0075 -202857.5215 2895.5939 114.8472 0.0000 51979.9774 -108372.1547 298.7296 -160352.1320 -108025.5023 299.3600 82.7113 115.4899 765760.4982 4.8134 4.9021 PRESSURE: 244560 -317.118 89.2006 -24.832 43.6799 -38.782 -14.4309 14.1881 53.1287 -93.6281 GPRESSURE: 244560 -337.398 146.455 -13.8446 -79.5561 -16.5067 -14.9251 102.224 9.52561 -31.0999 PRESSAVG: 244560 -156.552 118.634 -71.6525 70.9034 104.11 -71.9742 -16.6982 -21.8608 8.05596 GPRESSAVG: 244560 -160.798 122.653 -64.6998 56.9795 105.301 -64.1408 -11.6029 -22.2533 9.95542 TIMING: 244560 CPU: 775.153, 0.00309632/step Wall: 775.153, 0.00309633/step, 0.219702 hours remaining, 237.265625 MB of memory in use. ENERGY: 244560 4104.3979 20684.3592 14704.5835 265.0143 -203242.1260 2961.0663 113.0773 0.0000 51980.0520 -108429.5754 298.7301 -160409.6274 -108076.7195 299.0185 -149.8428 -128.3348 765398.8316 -14.7953 -15.1808 PRESSURE: 244600 -48.9868 -22.8572 64.373 -26.1169 -334.623 -288.332 102.781 -240.128 -98.4906 GPRESSURE: 244600 -17.288 -57.2573 0.0308794 -11.2512 -260.002 -246.394 178.74 -306.355 -111.663 PRESSAVG: 244600 61.7495 -118.843 -80.8056 -140.075 -75.8077 -24.0837 -36.4055 43.9843 59.2708 GPRESSAVG: 244600 57.696 -113.475 -77.4325 -124.608 -76.0078 -18.411 -54.8829 42.5618 64.0655 TIMING: 244600 CPU: 775.277, 0.00311798/step Wall: 775.277, 0.00311798/step, 0.221203 hours remaining, 237.265625 MB of memory in use. ENERGY: 244600 3994.7377 20523.7565 14669.6685 263.5325 -203186.1418 3155.9269 120.4426 0.0000 51864.6442 -108593.4329 298.0668 -160458.0771 -108229.8383 298.9225 -160.7003 -129.6511 765786.2182 15.0708 15.2512 PRESSURE: 244640 -107.358 48.7569 69.9296 50.6352 -123.933 15.7505 120.425 -22.3267 48.566 GPRESSURE: 244640 -74.0423 72.0975 -7.06508 25.616 -44.7721 82.2688 -46.0207 -35.3036 15.9976 PRESSAVG: 244640 9.83591 5.74614 -62.1759 4.15325 54.8738 -31.2426 -22.3645 -30.787 -10.6256 GPRESSAVG: 244640 13.1122 -5.06024 -59.9317 -7.40327 52.522 -45.4732 -17.4634 -26.2338 -10.7149 TIMING: 244640 CPU: 775.402, 0.00310312/step Wall: 775.402, 0.00310312/step, 0.220115 hours remaining, 237.265625 MB of memory in use. ENERGY: 244640 4018.0495 20538.0697 14698.1922 252.0592 -203250.2574 2917.9975 118.9467 0.0000 52093.3737 -108613.5689 299.3813 -160706.9427 -108249.3552 298.8526 -60.9082 -34.2723 765498.7746 18.0281 18.3064 PRESSURE: 244680 -470.274 -283.047 -130.388 -256.172 -3.20668 -62.7495 -40.9346 -142.14 515.234 GPRESSURE: 244680 -452.891 -257.694 -149.6 -167.831 31.2758 -27.6167 40.69 -34.1641 562.541 PRESSAVG: 244680 35.7535 -9.42176 -81.9237 6.52358 21.0035 19.0861 -9.40482 -41.7845 0.240388 GPRESSAVG: 244680 37.1257 4.88043 -77.6111 13.2727 22.416 29.2388 -11.9521 -46.8994 -3.86387 TIMING: 244680 CPU: 775.526, 0.00311931/step Wall: 775.526, 0.00311931/step, 0.221228 hours remaining, 237.265625 MB of memory in use. ENERGY: 244680 4072.2544 20397.2274 14731.2738 247.1708 -203507.1090 2968.4850 125.7437 0.0000 52314.3255 -108650.6284 300.6511 -160964.9539 -108286.1349 299.3983 13.9178 46.9754 763935.7751 18.9991 18.5593 PRESSURE: 244720 438.225 -62.9202 -61.8905 -14.876 -160.824 -166.82 -53.8313 -201.986 -40.6518 GPRESSURE: 244720 458.418 -143.634 -58.0983 77.1779 -38.6645 -142.138 -14.4728 -141.732 -104.909 PRESSAVG: 244720 -34.9401 -126.37 -21.0966 -81.8369 -14.332 -60.9489 43.584 -120.458 70.3276 GPRESSAVG: 244720 -39.6493 -136.487 -23.7262 -87.1274 -10.844 -67.4093 46.1403 -117.657 73.3152 TIMING: 244720 CPU: 775.65, 0.00309948/step Wall: 775.65, 0.00309948/step, 0.219787 hours remaining, 237.265625 MB of memory in use. ENERGY: 244720 4048.8333 20572.8920 14686.2428 250.7795 -203432.6445 3134.7105 123.5907 0.0000 51876.0529 -108739.5428 298.1324 -160615.5957 -108381.0984 298.9351 78.9164 104.9481 763226.4021 7.0185 7.6073 PRESSURE: 244760 -32.7719 106.795 83.3044 109.577 -22.5578 43.2125 70.3959 12.0151 226.337 GPRESSURE: 244760 -32.3207 -130.631 120.452 191.626 6.67689 82.367 67.6289 5.93587 275.03 PRESSAVG: 244760 16.7652 -97.9078 38.1635 -72.7596 19.0339 -57.0217 22.4179 -102.372 -40.9292 GPRESSAVG: 244760 23.4873 -95.8833 45.1903 -60.2988 12.6357 -48.1007 25.1858 -104.716 -42.5544 TIMING: 244760 CPU: 775.775, 0.00311259/step Wall: 775.775, 0.00311259/step, 0.220682 hours remaining, 237.265625 MB of memory in use. ENERGY: 244760 4010.9703 20642.0307 14772.1577 257.3941 -203238.1085 2955.5437 118.1239 0.0000 51813.3252 -108668.5628 297.7719 -160481.8880 -108303.9271 298.6865 57.0026 83.1289 764400.4981 -1.7100 -2.1438 PRESSURE: 244800 168.615 141.933 -140.712 71.8428 136.3 -156.917 -144.528 -164.437 281.587 GPRESSURE: 244800 236.196 205.876 -40.499 -135.41 108.809 -140.036 -41.6136 -155.774 310.839 PRESSAVG: 244800 121.625 59.4441 137.511 31.3648 -73.3225 27.0405 126.809 16.9716 52.4858 GPRESSAVG: 244800 118.094 51.0063 127.681 31.206 -68.0059 13.0877 123.264 21.4846 51.5881 TIMING: 244800 CPU: 775.899, 0.00309367/step Wall: 775.899, 0.00309367/step, 0.219307 hours remaining, 237.269531 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: 244800 3952.4173 20534.7397 14689.2445 260.2171 -203801.7087 3361.8641 115.3662 0.0000 52329.8433 -108558.0165 300.7403 -160887.8598 -108194.0640 299.1775 195.5004 218.6144 764006.3383 33.5962 33.8920 PRESSURE: 244840 -178.495 -38.0649 -62.2653 -169.779 -212.12 -34.6397 -61.0486 -74.0838 -371.764 GPRESSURE: 244840 -98.6339 -22.7924 -26.6237 -114.678 -171.476 2.87547 -39.2142 -9.89217 -404.321 PRESSAVG: 244840 79.1512 38.734 33.6113 -64.8199 -41.3702 -3.69556 38.8843 -35.0831 29.2824 GPRESSAVG: 244840 76.7292 40.5414 35.9603 -65.8101 -39.0556 -1.76002 38.0103 -37.6246 30.4602 TIMING: 244840 CPU: 776.024, 0.00312865/step Wall: 776.024, 0.00312865/step, 0.221752 hours remaining, 237.269531 MB of memory in use. ENERGY: 244840 4052.1928 20507.4587 14723.9663 249.0364 -203330.6401 2955.8936 132.5159 0.0000 52145.9978 -108563.5786 299.6838 -160709.5764 -108185.1524 300.0205 -254.1263 -224.8105 764375.7415 22.3545 22.7112 PRESSURE: 244880 -602.591 -97.6939 195.857 -201.757 -676.082 137.705 132.376 98.8978 -346.966 GPRESSURE: 244880 -608.485 -20.6678 182.907 -220.599 -669.416 115.365 211.159 12.6605 -248.938 PRESSAVG: 244880 -88.6015 73.6281 69.2828 -52.0497 -13.9264 -19.7725 34.6947 -51.0569 -58.6011 GPRESSAVG: 244880 -87.2229 77.4553 69.6802 -53.0066 -18.4379 -15.9332 34.9653 -51.9195 -54.9011 TIMING: 244880 CPU: 776.147, 0.00308416/step Wall: 776.147, 0.00308416/step, 0.218564 hours remaining, 237.269531 MB of memory in use. ENERGY: 244880 4001.8446 20528.6656 14732.4834 252.4533 -202999.2795 2693.3155 127.0124 0.0000 52168.2301 -108495.2746 299.8115 -160663.5047 -108129.5265 299.6786 -541.8797 -508.9463 765715.2991 -53.7097 -53.5207 PRESSURE: 244920 -246.157 164.662 15.151 119.997 -284.987 271.505 -94.0467 204.655 181.95 GPRESSURE: 244920 -259.607 185.337 27.4876 102.838 -229.365 263.707 -15.5029 165.302 214.411 PRESSAVG: 244920 -26.7765 70.1678 80.8962 -1.89454 -82.7255 30.9551 -3.22161 -17.7156 96.8423 GPRESSAVG: 244920 -21.775 77.4743 84.1034 -14.7272 -84.0166 36.7 -9.19591 -22.7092 91.9614 TIMING: 244920 CPU: 776.272, 0.00312449/step Wall: 776.272, 0.00312449/step, 0.221387 hours remaining, 237.269531 MB of memory in use. ENERGY: 244920 4061.1280 20484.5775 14758.8783 254.0569 -203397.0180 2984.5001 122.6489 0.0000 52201.1634 -108530.0651 300.0008 -160731.2285 -108162.1764 299.2636 -116.3980 -91.5205 766368.6051 -4.2199 -4.6101 PRESSURE: 244960 73.9588 -1.80504 271.336 -26.0028 -275.471 -27.5641 123.949 -101.968 307.924 GPRESSURE: 244960 -15.5545 -129.042 230.814 14.5968 -152.878 -72.8485 55.3286 -191.374 351.091 PRESSAVG: 244960 67.4797 -58.5544 80.6228 -86.7301 -140.266 52.1882 -54.0279 -20.3205 30.473 GPRESSAVG: 244960 61.0224 -63.2513 69.9579 -83.3934 -135.54 47.8233 -39.4551 -18.364 32.5812 TIMING: 244960 CPU: 776.395, 0.00308273/step Wall: 776.395, 0.00308273/step, 0.218394 hours remaining, 237.269531 MB of memory in use. ENERGY: 244960 4050.3926 20588.9520 14731.3025 256.4381 -203696.6769 3173.9470 110.6755 0.0000 52146.2739 -108638.6952 299.6854 -160784.9692 -108284.6604 299.3622 35.4705 60.8862 764779.3966 -14.1043 -13.9789 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: 245000 -25.0566 70.09 5.56258 27.6371 319.49 -134.247 -81.6103 -143.948 334.368 GPRESSURE: 245000 115.664 98.208 -20.1291 10.2405 292.729 -102.355 -65.1854 -150.893 284.484 PRESSAVG: 245000 -32.247 21.3253 155.615 -12.0012 33.0968 -72.249 32.5257 -109.402 -31.6064 GPRESSAVG: 245000 -31.7685 22.0798 159.379 -3.80613 32.4746 -63.5235 20.0703 -110.098 -29.6456 TIMING: 245000 CPU: 776.589, 0.00484695/step Wall: 776.589, 0.00484695/step, 0.343325 hours remaining, 237.269531 MB of memory in use. ENERGY: 245000 3971.2593 20571.4874 14676.1725 263.6354 -203645.9042 3121.0586 107.3690 0.0000 52273.4130 -108661.5092 300.4160 -160934.9221 -108291.1963 299.1819 209.6005 230.9592 764376.7669 -10.2522 -9.6465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 PRESSURE: 245040 -203.078 -248.037 179.653 -278.591 98.2014 -145.666 137.712 -133.681 -42.5794 GPRESSURE: 245040 -150.094 -170.822 174.44 -258.512 48.5056 -67.0856 17.1422 -117.653 48.0889 PRESSAVG: 245040 34.7736 55.4725 29.8986 18.8504 -38.4331 0.613784 -29.3107 8.7313 -25.2101 GPRESSAVG: 245040 40.0346 46.8964 35.0748 19.0974 -38.3728 -8.09011 -32.4678 12.1218 -30.5368 TIMING: 245040 CPU: 776.729, 0.00350008/step Wall: 776.729, 0.00350008/step, 0.247883 hours remaining, 237.269531 MB of memory in use. ENERGY: 245040 4055.9999 20505.3406 14716.9753 262.3990 -203360.8605 2979.9778 116.0107 0.0000 51991.6711 -108732.4862 298.7968 -160724.1573 -108365.4734 299.4662 -49.1522 -17.8331 763844.4275 -9.6232 -9.6250 PRESSURE: 245080 -181.091 61.451 100.008 56.0731 -68.1063 -149.532 74.308 -121.127 -161.317 GPRESSURE: 245080 -87.2831 39.8536 104.674 10.3123 -120.087 -132.507 108.991 -203.936 -115.619 PRESSAVG: 245080 6.56005 -59.1904 -7.19005 -80.6646 -6.5506 -90.1009 -46.3038 -70.8325 57.6513 GPRESSAVG: 245080 -0.424967 -56.3496 -6.2799 -85.7834 -6.35786 -88.7609 -35.1923 -68.2892 63.0629 TIMING: 245080 CPU: 776.854, 0.00310592/step Wall: 776.854, 0.00310592/step, 0.219934 hours remaining, 237.269531 MB of memory in use. ENERGY: 245080 3972.2946 20534.3685 14702.8393 233.8474 -203535.7289 3137.5975 115.9656 0.0000 52154.2178 -108684.5981 299.7310 -160838.8160 -108318.6448 299.1255 -136.8379 -107.6628 762943.1451 19.2202 18.7600 PRESSURE: 245120 -85.8319 21.4547 65.4096 36.0314 -94.6509 -10.5186 34.0636 -51.5467 9.05821 GPRESSURE: 245120 -10.7162 29.3903 68.3734 46.2046 -89.526 39.7951 75.6645 25.8281 5.9307 PRESSAVG: 245120 68.3924 -73.8128 129.262 -60.662 -93.1639 95.9227 104.729 90.3466 -37.0237 GPRESSAVG: 245120 75.1631 -77.8638 121.834 -58.0167 -101.554 94.5587 98.1765 87.2982 -37.5127 TIMING: 245120 CPU: 776.977, 0.00309628/step Wall: 776.977, 0.00309628/step, 0.219216 hours remaining, 237.269531 MB of memory in use. ENERGY: 245120 3926.1867 20623.4039 14778.8352 251.3195 -203466.2122 3166.6662 112.3868 0.0000 51902.3596 -108705.0544 298.2836 -160607.4140 -108342.9700 299.2562 -57.1415 -31.4372 763993.9753 -20.5984 -21.3013 PRESSURE: 245160 213.456 -17.3907 11.5458 20.3156 26.6323 59.0899 -1.20222 -34.0966 237.678 GPRESSURE: 245160 225.447 9.71795 -46.1164 6.8158 2.61001 -4.72029 -1.89706 3.21203 324.361 PRESSAVG: 245160 58.3678 46.2473 104.143 66.85 -47.264 110.297 83.2276 43.3144 18.726 GPRESSAVG: 245160 52.8476 47.8599 104.797 77.0771 -37.038 113.707 81.929 40.7455 14.7877 TIMING: 245160 CPU: 777.1, 0.00307724/step Wall: 777.1, 0.00307724/step, 0.217834 hours remaining, 237.269531 MB of memory in use. ENERGY: 245160 4025.7123 20564.4594 14662.6306 246.2192 -203142.8892 2961.3852 113.3633 0.0000 51924.8124 -108644.3068 298.4126 -160569.1192 -108283.2056 299.0349 159.2555 184.1394 763775.7948 9.9432 10.1991 PRESSURE: 245200 268.304 61.7632 39.0488 111.404 -265.104 151.843 -57.6727 63.3219 -465.474 GPRESSURE: 245200 203.249 -13.9726 39.0974 257.022 -235.053 132.632 -53.0963 -9.57731 -369.347 PRESSAVG: 245200 33.6997 -7.24573 141.118 41.0581 -113.834 101.196 77.5325 -0.865979 42.622 GPRESSAVG: 245200 38.1352 -7.65487 138.162 28.5485 -122.207 94.9712 84.5935 4.20299 47.0837 TIMING: 245200 CPU: 777.224, 0.00307715/step Wall: 777.224, 0.00307715/step, 0.217794 hours remaining, 237.269531 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: 245200 4001.4368 20541.4208 14696.2855 244.0022 -203023.5164 2843.9795 115.6999 0.0000 51897.0700 -108683.6219 298.2532 -160580.6919 -108316.6892 298.7180 -154.0912 -133.7170 763871.0665 -12.5040 -12.3293 PRESSURE: 245240 13.4329 23.717 171.506 70.0724 305.603 -110.849 95.0977 -176.628 117.926 GPRESSURE: 245240 -2.59142 14.7005 174.533 127.118 334.82 -96.54 135.255 -197.884 196.033 PRESSAVG: 245240 61.9189 42.0023 125.679 96.4094 -207.53 125.188 31.9488 40.6462 -18.9973 GPRESSAVG: 245240 59.4225 49.5619 131.833 102.275 -202.362 121.28 27.4324 52.6457 -23.5215 TIMING: 245240 CPU: 777.347, 0.0030908/step Wall: 777.347, 0.0030908/step, 0.218726 hours remaining, 237.289062 MB of memory in use. ENERGY: 245240 4013.7247 20520.5409 14675.7733 248.6440 -203337.6724 3196.9170 108.4394 0.0000 51868.4835 -108705.1495 298.0889 -160573.6330 -108351.4424 298.6913 145.6538 176.0873 763344.4347 -54.8696 -55.4872 PRESSURE: 245280 -46.9869 54.3674 -219.369 71.0328 265.01 109.08 -237.202 88.5353 168.132 GPRESSURE: 245280 -23.4711 -0.659977 -141.966 103.146 266.354 185.754 -187.278 47.4274 233.246 PRESSAVG: 245280 -35.1411 65.3071 25.5687 96.3888 99.3963 -26.8115 -18.8475 -65.8998 -32.7773 GPRESSAVG: 245280 -38.9521 65.47 20.6182 86.1074 97.6185 -18.7252 -17.0621 -70.2354 -26.1933 TIMING: 245280 CPU: 777.47, 0.00307807/step Wall: 777.47, 0.00307807/step, 0.217791 hours remaining, 237.289062 MB of memory in use. ENERGY: 245280 3951.8579 20614.4188 14650.6231 249.8505 -203179.1688 2944.8247 110.8161 0.0000 51972.2358 -108684.5419 298.6852 -160656.7777 -108321.3819 298.9720 128.7184 158.7096 764431.0818 10.4926 10.8244 PRESSURE: 245320 -259.763 21.9922 -35.4955 -9.72869 -168.35 -134.801 17.9641 -173.783 -0.938828 GPRESSURE: 245320 -214.704 9.14016 -16.5356 43.4918 -174.134 -79.488 74.9926 -28.4523 1.0417 PRESSAVG: 245320 10.9282 111.551 37.114 98.0076 -23.5718 97.0781 61.4304 78.3324 -37.7362 GPRESSAVG: 245320 19.3492 105.375 36.4112 110.724 -24.3932 93.2722 59.5384 70.1274 -47.045 TIMING: 245320 CPU: 777.594, 0.00309046/step Wall: 777.594, 0.00309046/step, 0.218633 hours remaining, 237.289062 MB of memory in use. ENERGY: 245320 3965.5379 20610.8531 14608.7267 243.4237 -203116.3147 2848.9489 114.3596 0.0000 52050.5604 -108673.9045 299.1353 -160724.4649 -108310.5659 298.9873 -143.0172 -129.2653 764080.6169 -16.7933 -17.3630 PRESSURE: 245360 -126.179 322.741 61.221 260.984 -7.44438 381.259 93.1495 317.292 -287.433 GPRESSURE: 245360 -150.763 284.933 2.14758 174.441 59.0147 299.888 140.22 324.685 -246.426 PRESSAVG: 245360 -39.5404 106.747 -3.83118 60.9026 -13.4179 76.9413 38.4318 33.2563 -5.76948 GPRESSAVG: 245360 -45.1584 111.213 -2.55389 50.5759 -12.072 79.0867 30.966 28.7163 0.84019 TIMING: 245360 CPU: 777.717, 0.00308195/step Wall: 777.717, 0.00308195/step, 0.217997 hours remaining, 237.289062 MB of memory in use. ENERGY: 245360 3943.7094 20570.3419 14618.5270 270.7603 -203042.8927 2740.3225 118.7546 0.0000 52176.3955 -108604.0815 299.8585 -160780.4770 -108230.7220 298.8983 -140.3520 -112.7247 764339.9867 -19.5759 -18.7967 PRESSURE: 245400 -380.314 108.971 -0.721214 81.2932 -365.443 16.6458 38.9272 -34.7875 378.451 GPRESSURE: 245400 -279.655 45.9028 -33.4664 230.272 -342.123 40.7117 15.2598 79.0904 340.317 PRESSAVG: 245400 -25.01 70.3139 0.63251 23.7871 -92.4453 144.461 25.6358 89.4976 -51.5894 GPRESSAVG: 245400 -26.6716 66.651 10.0409 33.9051 -89.5077 146.79 36.1946 85.223 -53.9729 TIMING: 245400 CPU: 777.842, 0.00311357/step Wall: 777.842, 0.00311357/step, 0.220199 hours remaining, 237.289062 MB of memory in use. ENERGY: 245400 3946.2789 20447.3991 14799.6506 260.6569 -202991.5673 2808.7327 114.1354 0.0000 52143.6835 -108471.0301 299.6705 -160614.7136 -108117.4112 298.6558 -122.4353 -93.8204 764208.3452 -56.3482 -56.7174 PRESSURE: 245440 -13.0927 -193.146 -105.999 -161.367 35.9916 168.531 -52.5914 146.755 -517.9 GPRESSURE: 245440 27.4947 -171.118 -83.9342 -117.488 -49.0785 93.5779 -34.268 201.617 -381.764 PRESSAVG: 245440 121.078 23.2015 -13.025 22.1995 -89.5335 117.669 41.1628 72.769 13.2436 GPRESSAVG: 245440 123.981 23.317 -20.0984 18.7052 -96.8173 115.948 47.7649 86.651 18.7489 TIMING: 245440 CPU: 777.965, 0.00308863/step Wall: 777.965, 0.00308864/step, 0.218401 hours remaining, 237.289062 MB of memory in use. ENERGY: 245440 3947.4707 20569.4698 14697.9031 227.2141 -202758.7198 2646.7007 111.7332 0.0000 51954.1577 -108604.0706 298.5813 -160558.2284 -108240.6131 298.7620 -165.0004 -134.4491 765589.4101 14.9294 15.3043 PRESSURE: 245480 63.5379 -52.8207 -63.0114 8.16672 22.6405 -313.665 -79.2913 -299.692 -89.4144 GPRESSURE: 245480 101.951 -57.5452 -139.353 70.8371 74.1738 -331.043 -59.497 -254.265 -100.455 PRESSAVG: 245480 83.169 -50.7499 -91.069 -0.109533 -15.7327 8.05818 -72.0501 3.44822 58.3027 GPRESSAVG: 245480 82.1331 -45.0706 -86.7205 -2.45661 -6.83344 9.21646 -83.5249 -10.4525 50.1184 TIMING: 245480 CPU: 778.09, 0.00310832/step Wall: 778.09, 0.00310832/step, 0.219758 hours remaining, 237.289062 MB of memory in use. ENERGY: 245480 4062.8031 20520.0997 14680.8600 239.0575 -203096.2093 2961.3318 115.2949 0.0000 52061.3694 -108455.3929 299.1974 -160516.7622 -108096.7041 299.0919 -1.0787 25.2234 764933.9097 41.9130 41.8060 PRESSURE: 245520 129.508 -232.252 108.835 -143.983 299.207 -112.357 83.3905 -113.815 -0.336118 GPRESSURE: 245520 206.103 -209.111 140.486 -160.36 241.083 -126.415 62.0718 -242.445 51.2699 PRESSAVG: 245520 -3.82167 -53.4383 73.0929 21.2056 -5.86787 19.9686 45.6246 28.6196 -6.98859 GPRESSAVG: 245520 -4.55972 -53.6844 72.7598 27.6753 -9.17221 14.9999 41.0149 38.1595 -1.89521 TIMING: 245520 CPU: 778.213, 0.0030811/step Wall: 778.213, 0.0030811/step, 0.217799 hours remaining, 237.289062 MB of memory in use. ENERGY: 245520 3987.1512 20536.8324 14744.8033 256.9591 -203266.2964 2977.7480 121.0698 0.0000 52035.6746 -108606.0579 299.0497 -160641.7326 -108239.7016 299.4549 142.7929 166.1520 763590.5677 -5.5594 -5.2090 PRESSURE: 245560 150.854 -139.017 104.077 -48.2987 -138.226 -246.124 178.441 -277.53 345.931 GPRESSURE: 245560 108.785 -75.3318 75.2071 15.2319 -46.8186 -261.108 212.999 -215.083 376.071 PRESSAVG: 245560 -43.6551 -74.9788 22.9823 16.6208 22.3707 -156.83 44.07 -170.238 18.2325 GPRESSAVG: 245560 -37.8963 -76.7988 24.4799 7.89789 19.2845 -159.031 55.9008 -175 15.6242 TIMING: 245560 CPU: 778.337, 0.00309363/step Wall: 778.337, 0.00309362/step, 0.21865 hours remaining, 237.289062 MB of memory in use. ENERGY: 245560 3988.9421 20669.0249 14646.9660 245.7087 -203146.7523 2919.9643 125.4806 0.0000 51885.3705 -108665.2952 298.1859 -160550.6657 -108300.3731 299.1250 119.5197 146.0124 764249.1820 -1.0173 -0.9959 PRESSURE: 245600 -92.4455 -130.933 294.943 -62.836 65.6807 -37.5209 353.64 -21.535 268.173 GPRESSURE: 245600 16.6276 -81.9708 320.448 -70.4328 26.681 -10.9198 225.003 -15.9143 273.039 PRESSAVG: 245600 3.28559 -69.4024 3.70717 9.09839 -27.6126 -36.5066 72.9307 -51.1165 72.7495 GPRESSAVG: 245600 0.687698 -61.7327 2.79254 14.3682 -23.9582 -27.9423 68.8297 -50.6066 72.0213 TIMING: 245600 CPU: 778.461, 0.00310227/step Wall: 778.461, 0.00310228/step, 0.219228 hours remaining, 237.289062 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: 245600 4083.5907 20490.8060 14687.6166 261.8576 -203363.9697 3036.0467 110.9734 0.0000 51989.1202 -108703.9585 298.7822 -160693.0788 -108343.3087 298.7262 80.4694 105.4491 763556.8731 16.1408 16.2503 PRESSURE: 245640 164.19 -60.1672 -123.655 17.0627 30.842 -152.597 -95.5503 -97.5084 -172.734 GPRESSURE: 245640 131.386 -158.137 -74.0188 -42.1527 116.407 -177.531 -161.188 -57.9739 -150.375 PRESSAVG: 245640 -48.4646 -48.8356 12.0814 19.8844 14.2313 -84.0424 62.5274 -39.9805 -25.4343 GPRESSAVG: 245640 -46.3476 -65.0063 10.9232 25.1271 12.9914 -86.8665 70.2372 -40.2388 -25.3357 TIMING: 245640 CPU: 778.586, 0.00312056/step Wall: 778.586, 0.00312056/step, 0.220485 hours remaining, 237.289062 MB of memory in use. ENERGY: 245640 4034.8769 20678.9758 14713.5639 249.5261 -203228.8193 2954.3305 116.2918 0.0000 51880.8685 -108600.3860 298.1601 -160481.2544 -108244.6531 299.4003 7.4325 32.4730 763723.0438 -19.8892 -19.5640 PRESSURE: 245680 296.645 -358.505 247.02 -245.612 41.1346 86.4541 174.57 183.272 -345.951 GPRESSURE: 245680 308.864 -321.454 298.439 -86.1993 13.581 36.1368 49.4472 184.789 -256.792 PRESSAVG: 245680 -1.34095 -100.153 57.2647 3.30388 -47.144 -51.4088 36.3364 35.7463 3.381 GPRESSAVG: 245680 -6.93578 -82.6671 57.8423 -3.51015 -45.2355 -44.0096 17.8875 37.5418 5.80169 TIMING: 245680 CPU: 778.709, 0.00308798/step Wall: 778.709, 0.00308798/step, 0.218149 hours remaining, 237.289062 MB of memory in use. ENERGY: 245680 3976.6118 20874.9232 14703.7220 234.0570 -203010.4459 2750.7187 125.4170 0.0000 51731.7712 -108613.2249 297.3032 -160344.9961 -108253.3993 299.0549 -2.7238 21.8844 764165.7604 -15.0346 -15.4565 PRESSURE: 245720 -226.976 -151.619 359.285 -81.62 -249.71 -137.754 210.729 -35.0975 -121.081 GPRESSURE: 245720 -206.379 -189.025 435.646 -4.86526 -202.725 -67.3015 170.175 53.6165 -96.4151 PRESSAVG: 245720 23.4646 -187.792 205.563 -92.4333 14.9367 -0.988148 90.7639 96.9209 -5.88996 GPRESSAVG: 245720 32.3383 -198.935 204.658 -85.0823 12.8325 -11.6367 101.22 98.0306 -11.2491 TIMING: 245720 CPU: 778.832, 0.00308266/step Wall: 778.832, 0.00308266/step, 0.217739 hours remaining, 237.289062 MB of memory in use. ENERGY: 245720 3999.9881 20455.3485 14669.2978 240.5123 -203054.6471 2760.5750 123.3179 0.0000 52144.5455 -108661.0621 299.6754 -160805.6075 -108303.2280 299.1437 -199.2557 -168.5066 765152.8547 10.8371 11.3073 PRESSURE: 245760 173.688 -348.15 242.574 -335.895 172.216 5.42724 109.721 44.189 -107.105 GPRESSURE: 245760 139.647 -345.614 223.189 -212.407 224.963 -120.007 57.8702 8.85669 -60.8355 PRESSAVG: 245760 -11.8617 -136.38 197.05 -96.9463 -50.8041 -156.816 42.4564 -72.1652 19.315 GPRESSAVG: 245760 -18.9081 -132.823 202.527 -99.4985 -46.3368 -150.051 36.4844 -72.8394 22.2417 TIMING: 245760 CPU: 778.956, 0.00309987/step Wall: 778.956, 0.00309987/step, 0.21892 hours remaining, 237.289062 MB of memory in use. ENERGY: 245760 4014.7787 20549.2072 14633.7837 268.7840 -203590.8201 3199.8390 116.1104 0.0000 52115.8614 -108692.4557 299.5106 -160808.3171 -108333.0001 299.2329 79.5995 101.2581 764392.1868 -14.4502 -14.3344 PRESSURE: 245800 -384.96 124.349 79.2247 72.62 -223.343 92.805 22.6409 110.768 -51.3594 GPRESSURE: 245800 -256.681 106.114 75.7309 -60.2928 -276.087 54.9411 133.718 65.7943 -23.732 PRESSAVG: 245800 -89.9308 -12.3978 112.875 -36.5718 7.66046 16.1268 24.113 22.639 -15.3643 GPRESSAVG: 245800 -87.0588 -22.3007 99.4683 -38.4437 5.98583 18.1758 34.2731 23.2014 -15.0261 TIMING: 245800 CPU: 779.081, 0.00310771/step Wall: 779.081, 0.00310771/step, 0.219439 hours remaining, 237.289062 MB of memory in use. ENERGY: 245800 3967.5039 20492.5481 14671.3681 264.4965 -202967.0831 2684.5373 118.0209 0.0000 52043.0899 -108725.5183 299.0924 -160768.6082 -108361.4732 299.5310 -219.8874 -185.5001 765156.4165 -32.5449 -32.0330 PRESSURE: 245840 174.554 48.5031 332.13 15.6496 546.848 -189.095 346.946 -203.896 371.527 GPRESSURE: 245840 142.011 16.5936 272.556 68.3883 640.654 -154.293 226.289 -124.207 389.456 PRESSAVG: 245840 -82.2356 26.1046 71.2148 -21.4563 161.848 64.5822 45.9931 72.4467 2.81009 GPRESSAVG: 245840 -87.0656 27.9401 75.8245 -20.9163 161.571 58.0507 39.8735 76.6623 6.70595 TIMING: 245840 CPU: 779.205, 0.00310372/step Wall: 779.205, 0.00310373/step, 0.219123 hours remaining, 237.289062 MB of memory in use. ENERGY: 245840 3965.8917 20722.4865 14723.4315 272.3878 -203411.6239 3249.9490 122.4903 0.0000 51688.0581 -108666.9291 297.0520 -160354.9872 -108316.5412 298.3548 364.3096 390.7069 763999.2415 27.4743 27.0704 PRESSURE: 245880 35.289 -15.7088 137.912 -1.7471 63.3023 105.416 190.856 40.3978 -299.93 GPRESSURE: 245880 49.5868 -83.1227 97.49 -57.6818 88.4106 96.4577 93.9834 88.0328 -246.052 PRESSAVG: 245880 7.58803 -47.7942 79.0768 -59.399 1.44211 24.1746 112.769 -17.8595 -42.8803 GPRESSAVG: 245880 9.27814 -36.523 82.8945 -69.7603 1.00441 26.6755 106.093 -17.2241 -43.4284 TIMING: 245880 CPU: 779.329, 0.00310665/step Wall: 779.329, 0.00310665/step, 0.219295 hours remaining, 237.289062 MB of memory in use. ENERGY: 245880 3959.3852 20470.3540 14676.8319 255.8776 -203150.4387 2970.1269 112.1598 0.0000 51932.5524 -108773.1510 298.4571 -160705.7034 -108409.3437 297.9920 -67.1129 -36.0181 764103.7128 -11.2834 -11.0486 PRESSURE: 245920 -16.0511 122.674 185.809 121.233 -44.3743 90.8753 274.537 45.1523 -155.185 GPRESSURE: 245920 -62.9465 106.791 240.793 259.634 -5.76412 32.6056 242.07 -30.0622 -56.0307 PRESSAVG: 245920 -99.5183 37.1567 42.5355 54.3737 -6.94793 100.525 110.739 39.1807 -28.7732 GPRESSAVG: 245920 -100.893 32.8114 46.1801 61.92 -1.06133 100.37 126.121 31.7338 -33.0447 TIMING: 245920 CPU: 779.453, 0.0031008/step Wall: 779.453, 0.0031008/step, 0.218847 hours remaining, 237.289062 MB of memory in use. ENERGY: 245920 4032.8168 20506.3575 14658.5260 261.3231 -203507.1446 3226.8156 99.4532 0.0000 52047.5654 -108674.2870 299.1181 -160721.8524 -108316.8671 298.5129 -71.8702 -41.5804 764872.1408 -45.0798 -44.9997 PRESSURE: 245960 71.3778 32.1241 63.6522 8.39161 -56.9471 49.1915 156.286 35.9847 42.3517 GPRESSURE: 245960 135.128 15.2161 28.3521 60.8964 -103.332 110.904 159.019 148.369 113.264 PRESSAVG: 245960 49.7609 127.67 29.4061 103.101 17.3912 64.3987 133.8 33.9017 34.9284 GPRESSAVG: 245960 55.4684 130.335 28.1555 108.518 10.6293 67.0787 123.797 35.1552 36.2114 TIMING: 245960 CPU: 779.576, 0.00307665/step Wall: 779.576, 0.00307665/step, 0.217109 hours remaining, 237.289062 MB of memory in use. ENERGY: 245960 4020.0422 20467.4061 14735.5857 273.1024 -203448.6181 3160.5010 105.1045 0.0000 52016.8006 -108670.0756 298.9413 -160686.8762 -108308.0431 298.1810 18.9274 48.3535 765651.1092 34.0268 34.1031 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: 246000 80.7618 -34.2425 81.0814 -68.187 97.276 -18.6321 134.643 37.206 -137.108 GPRESSURE: 246000 98.9219 -63.2029 6.62023 -96.7371 126.983 -75.7386 195.505 -3.65018 -100.039 PRESSAVG: 246000 88.3911 13.3765 -26.3938 -6.81489 -6.38278 0.342138 44.0851 20.2112 -3.25469 GPRESSAVG: 246000 84.0111 9.47888 -32.6039 -16.7298 -5.23188 -5.78856 49.4329 15.6649 -0.761584 TIMING: 246000 CPU: 779.788, 0.00529789/step Wall: 779.788, 0.00529789/step, 0.373796 hours remaining, 237.289062 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: 246000 3939.4950 20742.2345 14630.1357 252.0478 -203475.4572 3064.5695 108.2944 0.0000 52079.7524 -108658.9278 299.3031 -160738.6802 -108299.5230 298.9226 13.6434 41.9551 764323.5089 26.2512 26.0059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 246000 PRESSURE: 246040 -161.632 -169.717 -32.1306 -218.591 -21.1386 86.0334 -106.8 184.627 68.0023 GPRESSURE: 246040 -70.4729 -161.949 78.8313 -172.016 -13.4207 123.705 -145.101 126.347 45.8214 PRESSAVG: 246040 39.7825 -45.2679 40.759 -95.1534 39.8482 18.085 40.2223 101.902 0.200671 GPRESSAVG: 246040 42.3669 -38.0477 46.3273 -85.6334 38.6659 17.9926 41.9098 109.246 -1.3525 TIMING: 246040 CPU: 779.939, 0.00378073/step Wall: 779.939, 0.00378073/step, 0.26671 hours remaining, 237.289062 MB of memory in use. ENERGY: 246040 3937.8176 20574.1494 14598.1193 245.3472 -202950.7707 2907.6363 105.6201 0.0000 51894.3374 -108687.7433 298.2375 -160582.0808 -108323.9277 298.4243 -38.2560 -12.6907 763483.9847 26.6105 26.5601 PRESSURE: 246080 144.767 -22.3455 299.41 -78.6249 -6.5996 16.4876 115.8 111.746 -58.4773 GPRESSURE: 246080 225.796 -28.0612 336.918 -114.392 -33.0016 28.7985 5.68071 21.7875 -29.5596 PRESSAVG: 246080 56.0038 38.0348 101.885 -15.548 -108.123 5.49332 -45.5149 113.402 8.49952 GPRESSAVG: 246080 57.5625 25.6371 105.269 -23.1861 -107.047 14.0623 -59.4258 95.3907 7.12613 TIMING: 246080 CPU: 780.063, 0.00308966/step Wall: 780.063, 0.00308966/step, 0.217924 hours remaining, 237.289062 MB of memory in use. ENERGY: 246080 3980.3926 20598.9034 14639.7853 265.6085 -203190.2883 2816.1131 106.0087 0.0000 52008.1859 -108775.2909 298.8918 -160783.4768 -108404.6621 298.5067 26.5632 54.4118 764363.5251 -14.5400 -14.1193 PRESSURE: 246120 -66.8783 -77.2358 20.216 -114.393 -182.809 33.0104 -78.7982 84.9171 98.671 GPRESSURE: 246120 -27.7508 -63.5063 91.5807 -108.238 -104.498 25.3874 -176.484 191.525 68.9514 PRESSAVG: 246120 103.964 -51.3607 91.3975 -92.1528 -110.765 2.53631 -67.1159 87.4656 -77.5035 GPRESSAVG: 246120 106.552 -41.5316 92.4267 -96.6766 -110.685 -6.40072 -65.565 105.737 -81.1839 TIMING: 246120 CPU: 780.186, 0.00308273/step Wall: 780.186, 0.00308273/step, 0.217401 hours remaining, 237.289062 MB of memory in use. ENERGY: 246120 4035.5458 20485.0677 14664.2900 248.5733 -203039.3055 2891.6253 107.5205 0.0000 51855.5574 -108751.1255 298.0146 -160606.6830 -108397.7670 298.7642 -50.3388 -21.0990 763795.5350 -28.1016 -28.4389 PRESSURE: 246160 -204.665 -190.868 47.9134 -218.078 -260.581 -28.4707 64.3039 -103.521 157.328 GPRESSURE: 246160 -177.029 -247.674 53.6689 -195.53 -271.624 -72.9101 22.9341 -47.7781 198.063 PRESSAVG: 246160 26.4 -30.436 58.778 -65.3152 -127.901 -4.27917 32.3509 -26.8668 73.4624 GPRESSAVG: 246160 17.748 -29.2887 56.1884 -58.1876 -128.533 -0.677423 42.5195 -35.1001 82.2387 TIMING: 246160 CPU: 780.309, 0.00307835/step Wall: 780.309, 0.00307835/step, 0.217058 hours remaining, 237.289062 MB of memory in use. ENERGY: 246160 4015.9998 20640.9666 14648.7810 244.2712 -203336.8918 3051.8699 111.6892 0.0000 51974.9548 -108648.3593 298.7008 -160623.3141 -108290.8639 298.3005 -102.6393 -83.5303 764041.8909 -9.3461 -9.5156 PRESSURE: 246200 115.236 -30.809 -71.8856 -26.1422 -340.523 241.533 53.3159 100.629 -124.821 GPRESSURE: 246200 126.746 -22.7715 -202.039 -88.1907 -248.991 321.843 111.869 39.2387 -143.041 PRESSAVG: 246200 50.2217 -45.9388 -38.3802 -64.6289 6.62667 86.6755 46.7803 -25.105 62.5558 GPRESSAVG: 246200 56.0009 -51.4488 -41.1025 -72.7427 8.75562 92.7215 46.2324 -20.9383 54.1493 TIMING: 246200 CPU: 780.433, 0.00308975/step Wall: 780.433, 0.00308975/step, 0.217827 hours remaining, 237.289062 MB of memory in use. ENERGY: 246200 4021.1839 20492.1335 14605.3346 243.7485 -203363.0901 3185.6039 112.5153 0.0000 51983.1942 -108719.3763 298.7481 -160702.5705 -108354.7035 298.9701 -116.7026 -88.4286 764013.4443 39.8014 39.6353 PRESSURE: 246240 173.611 -33.5188 57.1386 -18.5977 205.123 81.1859 216.881 -13.5468 33.5498 GPRESSURE: 246240 236.143 78.0496 47.5306 -9.65253 186.526 119.9 220.363 -63.9932 48.7997 PRESSAVG: 246240 36.8215 22.2717 -220.416 40.9861 -16.6134 163.363 -72.3472 44.5997 -15.9945 GPRESSAVG: 246240 36.7484 26.6885 -216.819 47.7939 -20.8011 156.762 -77.4434 42.077 -9.61559 TIMING: 246240 CPU: 780.556, 0.00308617/step Wall: 780.556, 0.00308617/step, 0.217541 hours remaining, 237.289062 MB of memory in use. ENERGY: 246240 4006.3522 20634.1944 14690.7305 253.7013 -203381.7882 3137.6315 114.7843 0.0000 51910.4390 -108633.9549 298.3300 -160544.3940 -108267.9512 298.5830 137.4277 157.1562 761857.1782 1.4045 2.1106 PRESSURE: 246280 219.556 -87.2267 -72.5386 -106.245 -97.9057 94.8749 1.42445 58.2601 304.346 GPRESSURE: 246280 242.401 -131.518 -85.9071 -149.644 -54.2645 129.606 8.61814 26.0979 322.283 PRESSAVG: 246280 -79.2447 -62.9529 -102.4 -63.6905 -52.8868 -31.0311 8.19997 -95.0515 24.5654 GPRESSAVG: 246280 -85.5966 -57.9959 -101.479 -63.5575 -42.7258 -38.2651 8.25704 -77.1522 17.9071 TIMING: 246280 CPU: 780.68, 0.00309756/step Wall: 780.68, 0.00309756/step, 0.218309 hours remaining, 237.289062 MB of memory in use. ENERGY: 246280 4099.5518 20502.1582 14689.5163 251.1469 -202980.4818 2898.4676 103.4246 0.0000 51868.6023 -108567.6141 298.0896 -160436.2164 -108212.5130 298.5125 141.9989 170.1400 763023.2670 -35.8554 -36.8051 PRESSURE: 246320 188.79 -27.8912 1.38585 -47.9058 -384.823 -115.702 -7.31467 -187.582 236.454 GPRESSURE: 246320 177.306 51.2327 34.7596 -18.0068 -382.71 -81.4696 112.024 -167.298 308.846 PRESSAVG: 246320 -11.2108 23.9748 92.7576 -1.67035 -23.5874 88.1668 109.526 50.1548 -56.3784 GPRESSAVG: 246320 -5.00735 22.6971 90.0534 -12.8758 -40.291 91.5765 114.854 32.4581 -43.0243 TIMING: 246320 CPU: 780.804, 0.00308524/step Wall: 780.804, 0.00308524/step, 0.217407 hours remaining, 237.289062 MB of memory in use. ENERGY: 246320 3964.3078 20602.5903 14742.3750 252.1052 -203153.6790 3060.4962 103.9238 0.0000 51941.4783 -108486.4023 298.5084 -160427.8806 -108114.5598 298.5755 13.4736 34.4804 764434.5985 -30.3922 -29.4409 PRESSURE: 246360 56.3896 267.666 -77.3799 205.694 -201.576 58.4948 -31.2072 -43.4464 137.869 GPRESSURE: 246360 119.775 223.612 -81.5728 159.457 -232.39 98.8192 -113.326 -4.78269 181.863 PRESSAVG: 246360 15.8946 17.6516 53.8329 -20.3831 -12.4704 78.7231 76.5203 -11.4573 11.187 GPRESSAVG: 246360 13.3328 24.325 51.0768 -16.8319 -5.34448 88.0539 75.1079 -10.9417 4.79563 TIMING: 246360 CPU: 780.928, 0.00309695/step Wall: 780.928, 0.00309695/step, 0.218197 hours remaining, 237.289062 MB of memory in use. ENERGY: 246360 3941.2194 20664.0478 14732.7613 254.0146 -203213.1555 3179.1678 109.2728 0.0000 51905.4943 -108427.1775 298.3016 -160332.6718 -108061.8848 298.9509 -2.4393 23.0826 765588.2221 4.8704 4.2613 PRESSURE: 246400 -320.699 -244.28 -178.752 -300.306 172.904 -11.6538 -138.698 -88.4141 -366.238 GPRESSURE: 246400 -224.974 -293.88 -192.084 -268.794 138.963 0.829647 4.20234 -93.8481 -345.637 PRESSAVG: 246400 111.957 -78.1526 -33.9989 -137.261 104.516 -0.447037 13.714 -90.9434 -58.9461 GPRESSAVG: 246400 114.425 -99.9171 -32.4561 -130.947 104.358 -14.8811 10.4196 -84.0577 -59.298 TIMING: 246400 CPU: 781.051, 0.00307699/step Wall: 781.051, 0.00307699/step, 0.216757 hours remaining, 237.289062 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: 246400 4079.5255 20468.0478 14701.2256 246.2069 -203081.8983 3091.5099 115.5714 0.0000 51962.8731 -108416.9380 298.6313 -160379.8111 -108050.7470 298.8373 -171.3441 -143.8827 765058.7509 52.5087 53.1614 PRESSURE: 246440 182.48 -132.216 36.3417 -182.738 171.151 202.5 39.5183 150.868 254.649 GPRESSURE: 246440 248.741 -66.3211 -84.4811 -233.612 135.703 106.625 113.899 218.021 291.365 PRESSAVG: 246440 3.62685 -108.949 62.2676 -168.344 -69.5343 97.5624 81.6075 33.9087 -18.728 GPRESSAVG: 246440 -2.19126 -110.593 51.5419 -169.324 -66.7446 99.9645 85.4572 40.9943 -16.0254 TIMING: 246440 CPU: 781.175, 0.00310453/step Wall: 781.175, 0.00310453/step, 0.218662 hours remaining, 237.289062 MB of memory in use. ENERGY: 246440 3996.1949 20545.4804 14734.7133 242.7828 -203134.8771 2978.5439 111.2530 0.0000 52142.2713 -108383.6375 299.6623 -160525.9088 -108024.1887 299.1228 202.7601 225.2699 764978.0174 -28.2118 -28.3204 PRESSURE: 246480 -33.9115 -72.4035 68.7528 -69.5783 -41.2537 -68.9411 10.8056 -70.6727 -39.8196 GPRESSURE: 246480 -17.5626 -74.0261 25.2185 -83.6075 -45.8486 -13.2277 -72.9137 -71.7585 31.236 PRESSAVG: 246480 -41.5336 -69.0318 -11.808 -90.5724 49.1871 -41.8227 -49.0574 -69.782 88.9164 GPRESSAVG: 246480 -30.9266 -63.4435 -3.18492 -84.8387 39.4059 -33.9196 -50.546 -80.9364 86.4326 TIMING: 246480 CPU: 781.299, 0.00311039/step Wall: 781.299, 0.00311038/step, 0.21904 hours remaining, 237.289062 MB of memory in use. ENERGY: 246480 3937.7046 20547.9949 14768.6972 234.5390 -202850.3027 2779.6475 106.8939 0.0000 52068.3072 -108406.5184 299.2373 -160474.8256 -108032.3585 298.9255 -38.3282 -10.7251 765422.5044 32.1899 31.6373 PRESSURE: 246520 50.4763 85.8306 38.116 161.323 43.9005 -200.836 14.4238 -117.148 -69.7286 GPRESSURE: 246520 72.6946 -43.2934 12.7427 144.019 86.8711 -238.593 81.4371 -115.721 -65.6077 PRESSAVG: 246520 -26.3409 7.22433 45.5386 44.821 61.891 22.2411 8.57235 62.8292 -0.459279 GPRESSAVG: 246520 -33.181 10.3338 43.2046 38.3714 70.011 19.0811 10.8316 59.8928 -0.123614 TIMING: 246520 CPU: 781.422, 0.00307099/step Wall: 781.422, 0.00307099/step, 0.216232 hours remaining, 237.289062 MB of memory in use. ENERGY: 246520 4023.1257 20416.9444 14723.6413 267.5568 -203172.1341 2971.1494 113.5154 0.0000 52206.5874 -108449.6137 300.0320 -160656.2011 -108085.6014 299.0978 8.2161 31.3193 764398.1660 11.6969 12.2354 PRESSURE: 246560 -31.331 91.2016 -71.5692 158.995 -26.194 126.338 -53.6916 202.661 -41.5342 GPRESSURE: 246560 18.2977 -20.7086 -98.8889 213.615 -73.2258 195.356 24.7568 49.2873 25.8926 PRESSAVG: 246560 54.1784 -39.2462 16.8455 37.8454 0.702124 -156.215 19.7225 -71.3522 0.67617 GPRESSAVG: 246560 52.5386 -49.2097 26.0232 42.6166 3.3269 -156.455 8.98822 -80.5761 -1.46981 TIMING: 246560 CPU: 781.545, 0.00306733/step Wall: 781.545, 0.00306733/step, 0.21594 hours remaining, 237.289062 MB of memory in use. ENERGY: 246560 3930.6770 20433.4854 14678.3599 263.4642 -202804.3647 2831.7161 117.2376 0.0000 52105.8600 -108443.5645 299.4531 -160549.4245 -108083.0837 299.2377 -33.0197 -9.6785 766240.4917 18.5189 18.1319 PRESSURE: 246600 -111.175 -97.0362 -153.914 -35.9375 -191.428 26.1717 -137.365 84.5051 358.37 GPRESSURE: 246600 -115.902 -26.2379 -163.701 -9.79477 -128.521 29.2534 -36.6113 125.792 384.929 PRESSAVG: 246600 -0.547435 -90.4795 62.2181 -27.1049 -12.925 -2.5211 79.0578 62.1596 67.851 GPRESSAVG: 246600 -1.35597 -86.5472 62.9021 -21.5848 -12.3875 -0.0378095 84.4306 82.5289 69.4123 TIMING: 246600 CPU: 781.669, 0.0030988/step Wall: 781.669, 0.0030988/step, 0.218121 hours remaining, 237.289062 MB of memory in use. ENERGY: 246600 3940.6863 20614.1111 14689.0552 230.9751 -203011.4003 3033.3881 112.6543 0.0000 52008.7505 -108381.7798 298.8950 -160390.5303 -108021.2184 298.5919 18.5892 46.8352 766003.9026 18.1262 18.5563 PRESSURE: 246640 277.918 70.0482 52.8836 98.7204 62.9042 -92.026 101.315 -68.2602 -191.165 GPRESSURE: 246640 318.229 11.6523 -64.9646 65.0171 7.7296 -40.8741 18.2338 41.5773 -108.729 PRESSAVG: 246640 1.43712 -49.612 -53.608 -5.33805 53.2723 -59.2318 -22.4293 -11.9586 50.9476 GPRESSAVG: 246640 3.48835 -48.1706 -59.7698 -13.411 48.8329 -64.1937 -23.3886 -16.8975 51.3034 TIMING: 246640 CPU: 781.793, 0.00309874/step Wall: 781.793, 0.00309874/step, 0.218083 hours remaining, 237.289062 MB of memory in use. ENERGY: 246640 4005.9970 20526.0311 14699.8024 259.3017 -203379.3727 3120.3432 109.9994 0.0000 52185.4952 -108472.4028 299.9108 -160657.8980 -108102.4886 299.7552 49.8855 72.4096 765914.6580 35.2190 34.5416 PRESSURE: 246680 165.789 -55.349 -12.2332 -57.8969 1.77679 81.7803 59.1882 52.1879 -82.8694 GPRESSURE: 246680 247.419 -110.636 29.4353 -10.0093 17.3511 86.6565 5.73106 18.4668 -102.165 PRESSAVG: 246680 -27.8116 14.7605 -91.6533 29.7981 -49.7631 131.905 -35.4509 121.131 4.37179 GPRESSAVG: 246680 -23.0542 16.2536 -93.4057 27.7089 -50.4605 141.069 -35.9914 113.673 0.171299 TIMING: 246680 CPU: 781.917, 0.00309623/step Wall: 781.917, 0.00309623/step, 0.217871 hours remaining, 237.289062 MB of memory in use. ENERGY: 246680 4016.1596 20432.5783 14680.6823 260.2756 -203343.3095 3213.7430 108.1823 0.0000 52048.8862 -108582.8023 299.1257 -160631.6885 -108216.1247 299.4827 28.2323 54.2015 766243.7794 -24.4010 -24.4478 PRESSURE: 246720 129.939 39.4039 -117.132 -16.9767 72.0246 -0.610008 -41.791 -67.1473 409.044 GPRESSURE: 246720 130.938 -22.2416 -140.966 22.3625 145.903 -10.5615 -10.0213 -238.978 394.554 PRESSAVG: 246720 67.463 -34.9216 -68.6646 -64.7931 -87.6502 -4.24233 21.8897 -59.1038 48.6221 GPRESSAVG: 246720 63.5126 -42.2003 -65.1222 -56.3685 -86.2479 -7.46426 23.1977 -54.8572 50.9075 TIMING: 246720 CPU: 782.04, 0.00308707/step Wall: 782.04, 0.00308707/step, 0.217193 hours remaining, 237.289062 MB of memory in use. ENERGY: 246720 4017.7127 20560.9289 14689.6012 244.7814 -203070.9040 3145.7077 107.4402 0.0000 51669.2659 -108635.4660 296.9440 -160304.7319 -108288.9742 298.2484 203.6690 223.7983 765693.8035 9.4783 9.3907 PRESSURE: 246760 -104.661 122.542 151.249 42.7701 72.6557 -179.157 167.668 -312.464 -425.297 GPRESSURE: 246760 46.0681 116.911 117.04 33.3812 -29.6459 -168.741 241.405 -297.664 -377.842 PRESSAVG: 246760 -45.5599 18.0829 -2.56164 -58.6216 37.4885 70.5211 42.3443 -30.282 -10.4213 GPRESSAVG: 246760 -36.8864 18.216 -0.493126 -62.2409 27.477 66.6556 51.2391 -31.566 -8.5421 TIMING: 246760 CPU: 782.164, 0.00310237/step Wall: 782.164, 0.00310237/step, 0.218234 hours remaining, 237.289062 MB of memory in use. ENERGY: 246760 4005.3097 20600.9476 14739.2622 249.6186 -203032.0692 2904.7670 114.3286 0.0000 51704.3029 -108713.5326 297.1453 -160417.8355 -108360.0923 297.9735 -152.4340 -120.4732 765152.5721 -6.1642 -5.9838 PRESSURE: 246800 -136.34 11.8551 98.2631 -78.3941 -138.636 -14.842 111.443 -176.069 -163.704 GPRESSURE: 246800 -237.656 117.443 88.8999 -65.2425 -23.6038 -32.9771 22.4263 -187.606 -87.6493 PRESSAVG: 246800 2.82558 26.6967 14.4667 -61.8544 47.9087 -34.3204 28.2156 -187.447 3.7831 GPRESSAVG: 246800 -11.09 37.0786 18.5126 -60.4451 62.3356 -30.8203 20.1015 -185.105 3.75835 TIMING: 246800 CPU: 782.288, 0.0030955/step Wall: 782.288, 0.0030955/step, 0.217717 hours remaining, 237.289062 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: 246800 3986.0881 20526.3637 14731.8008 250.4154 -202966.0405 2777.0759 111.8457 0.0000 51872.8404 -108709.6105 298.1139 -160582.4509 -108354.7827 298.0980 -146.2268 -116.3031 765942.5067 18.1725 18.3347 PRESSURE: 246840 196.846 -248.162 24.9251 -300.288 -197.444 148.761 -4.57403 12.6499 108.692 GPRESSURE: 246840 299.378 -201.834 -10.3926 -276.38 -276.231 179.779 -17.2923 75.2711 148.394 PRESSAVG: 246840 10.5626 -4.6466 26.8866 -82.0978 -43.1561 107.59 23.4129 -39.0139 -12.0755 GPRESSAVG: 246840 18.8372 0.0685987 22.6381 -86.9227 -49.2247 109.812 19.5121 -48.0609 -14.9442 TIMING: 246840 CPU: 782.411, 0.00307919/step Wall: 782.411, 0.00307919/step, 0.216535 hours remaining, 237.289062 MB of memory in use. ENERGY: 246840 4004.8577 20638.5646 14710.0602 260.9557 -203069.8665 2890.4484 121.3651 0.0000 51709.5974 -108734.0173 297.1758 -160443.6147 -108372.8960 298.3504 36.0312 57.1801 765129.4916 -14.8896 -15.1106 PRESSURE: 246880 220.06 78.4499 0.446953 34.6984 520.644 -35.4727 -28.3042 -76.8706 29.2535 GPRESSURE: 246880 265.218 151.957 -10.8081 15.8635 456.577 6.36168 72.108 -206.685 107.586 PRESSAVG: 246880 97.5209 -95.4982 52.8466 -135.337 -123.189 33.9421 4.99635 -64.5189 62.4622 GPRESSAVG: 246880 97.629 -101.269 54.735 -134.878 -121.968 36.7355 16.0347 -62.102 63.8182 TIMING: 246880 CPU: 782.535, 0.00310293/step Wall: 782.535, 0.00310293/step, 0.21817 hours remaining, 237.289062 MB of memory in use. ENERGY: 246880 3955.9715 20495.3554 14705.6593 254.3586 -203014.5629 2803.6949 116.0758 0.0000 51934.6749 -108748.7725 298.4693 -160683.4474 -108387.9266 298.4428 256.6525 276.4603 765336.5058 12.2648 13.1598 PRESSURE: 246920 -133.735 52.2182 58.1505 68.1448 -75.0476 -61.4086 71.0426 -38.4824 192.231 GPRESSURE: 246920 53.8833 -61.4397 73.8803 142.008 -160.921 -83.5042 45.3658 61.4084 157.605 PRESSAVG: 246920 26.7002 36.7389 29.1922 21.3654 -54.9531 -16.2667 26.4611 -10.5641 -50.2243 GPRESSAVG: 246920 26.0329 38.665 40.896 16.8257 -56.1683 -28.1365 27.3834 -9.69354 -52.0781 TIMING: 246920 CPU: 782.659, 0.00310184/step Wall: 782.659, 0.00310184/step, 0.218059 hours remaining, 237.289062 MB of memory in use. ENERGY: 246920 3942.5920 20455.3579 14705.9572 236.9462 -202868.2044 2711.0733 116.1219 0.0000 51913.1534 -108787.0026 298.3456 -160700.1560 -108421.7543 298.6946 -5.5172 16.8558 765584.3648 -26.1591 -27.4045 PRESSURE: 246960 246.294 63.3067 -36.0764 90.1347 -204.191 -256.971 -1.13603 -207.108 -156.431 GPRESSURE: 246960 226.857 31.2617 -24.5409 191.993 -77.3676 -281.392 -141.225 -26.0716 -184.815 PRESSAVG: 246960 61.4342 -30.0904 47.7 -9.436 -49.1183 -28.1813 72.3221 11.5074 -36.8932 GPRESSAVG: 246960 63.6933 -41.1072 32.3359 0.655458 -53.0022 -18.8135 63.6002 20.5756 -32.7289 TIMING: 246960 CPU: 782.783, 0.00309113/step Wall: 782.783, 0.00309113/step, 0.217272 hours remaining, 237.289062 MB of memory in use. ENERGY: 246960 4005.2856 20464.6293 14824.1621 218.6012 -203309.2685 2981.0865 110.4039 0.0000 51911.5471 -108793.5528 298.3364 -160705.0999 -108421.8357 298.0731 -38.1096 -11.7751 763690.9122 -8.1924 -7.3459 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: 247000 276.857 24.7442 127.114 62.7406 177.515 -79.4312 123.825 -36.0077 -496.603 GPRESSURE: 247000 314.335 56.0016 43.3689 -3.90417 91.9702 -79.3755 210.971 42.434 -375.357 PRESSAVG: 247000 80.4211 9.8303 -21.6235 42.7709 -77.0981 -54.1569 -0.951665 -8.92846 -11.1165 GPRESSAVG: 247000 71.9038 17.7557 -22.0177 38.5586 -73.9656 -59.039 5.80704 -14.5097 -7.4557 TIMING: 247000 CPU: 782.984, 0.00503626/step Wall: 782.984, 0.00503626/step, 0.353937 hours remaining, 237.289062 MB of memory in use. ENERGY: 247000 3956.7459 20486.9656 14712.3684 241.4503 -203305.3400 2938.9341 117.4515 0.0000 52079.8451 -108771.5790 299.3036 -160851.4241 -108411.8306 298.3714 -14.0767 10.3159 763493.4742 -2.5978 -3.1725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 247000 PRESSURE: 247040 -20.4533 -95.5736 -3.32962 -68.2328 250.698 -52.3841 -48.5323 -59.2547 361.523 GPRESSURE: 247040 143.722 -66.7788 20.4421 20.7231 192.28 -104.403 70.8045 -60.7761 336.858 PRESSAVG: 247040 52.4745 21.6125 19.0604 57.0133 -121.11 -77.175 -8.64902 -67.5882 8.77611 GPRESSAVG: 247040 63.7592 31.0874 17.4558 60.4602 -126.173 -76.7613 -0.655966 -59.3455 3.75759 TIMING: 247040 CPU: 783.125, 0.00352765/step Wall: 783.125, 0.00352765/step, 0.247876 hours remaining, 237.289062 MB of memory in use. ENERGY: 247040 3921.5066 20523.5611 14740.7800 235.8160 -202881.5363 2943.8828 107.5783 0.0000 51799.6563 -108608.7552 297.6933 -160408.4114 -108252.1625 298.4225 197.2561 224.2870 765068.3476 -19.9532 -19.5521 PRESSURE: 247080 127.382 -194.048 -441.843 -167.113 421.45 39.4757 -513.034 41.8723 333.828 GPRESSURE: 247080 138.509 -232.045 -392.02 -165.011 458.032 14.3714 -428.282 25.1983 347.22 PRESSAVG: 247080 -85.5244 -39.4619 39.3638 -14.0122 63.6471 -9.98914 -18.4329 -18.6155 9.32004 GPRESSAVG: 247080 -92.4284 -57.9923 43.3903 -19.9555 72.0619 -2.06511 -24.7482 -28.8164 4.38163 TIMING: 247080 CPU: 783.25, 0.00310774/step Wall: 783.25, 0.00310774/step, 0.218336 hours remaining, 237.289062 MB of memory in use. ENERGY: 247080 3977.1663 20410.8056 14765.0514 252.8780 -203087.8617 3029.0474 98.9649 0.0000 51949.3863 -108604.5617 298.5538 -160553.9480 -108240.4017 298.0613 294.2202 314.5873 765138.4593 -4.1857 -5.3283 PRESSURE: 247120 -39.0067 20.0983 190.384 5.61322 -351.472 147.667 142.743 189.528 -289.86 GPRESSURE: 247120 42.8289 66.7227 220.1 19.1477 -353.354 75.5154 126.306 291.436 -266.064 PRESSAVG: 247120 46.3785 -87.3428 -26.8447 -82.1436 11.1525 35.4492 -88.1859 54.7368 -46.0298 GPRESSAVG: 247120 46.6051 -75.5379 -22.2931 -79.3414 4.43135 34.2899 -97.8288 54.6702 -36.5184 TIMING: 247120 CPU: 783.373, 0.00308458/step Wall: 783.373, 0.00308458/step, 0.216675 hours remaining, 237.289062 MB of memory in use. ENERGY: 247120 4038.0414 20515.7559 14773.6490 226.4905 -202911.9269 2833.8005 112.8675 0.0000 51810.1522 -108601.1701 297.7537 -160411.3223 -108250.0482 297.8781 -226.7797 -192.1962 766376.2677 3.8337 4.8394 PRESSURE: 247160 -108.907 62.91 -302.524 12.3157 -585.771 -15.9933 -323.888 38.8216 -42.1715 GPRESSURE: 247160 -274.354 23.4451 -351.205 34.4224 -368.571 -75.8297 -151.754 141.296 -53.9623 PRESSAVG: 247160 -5.80182 85.5885 -71.4776 47.646 28.8818 16.3644 -105.977 73.1058 41.3354 GPRESSAVG: 247160 -7.57818 89.5649 -77.7137 40.851 33.6708 9.28323 -96.705 75.5971 35.5692 TIMING: 247160 CPU: 783.496, 0.0030781/step Wall: 783.496, 0.0030781/step, 0.216185 hours remaining, 237.289062 MB of memory in use. ENERGY: 247160 3929.6412 20529.1454 14770.7966 242.9204 -203161.9041 3236.4885 121.1649 0.0000 51749.4324 -108582.3147 297.4047 -160331.7471 -108226.8266 298.5370 -245.6165 -232.2959 765658.4041 21.4718 20.5539 PRESSURE: 247200 -411.385 49.7012 76.7524 -13.7804 42.4922 -155.567 89.3869 -115.823 -361.965 GPRESSURE: 247200 -251.833 85.9075 117.355 75.2088 -47.4747 -174.843 68.38 -159.702 -338.89 PRESSAVG: 247200 81.2496 73.4449 -136.773 19.305 20.6865 -55.4186 -133.688 -10.2452 58.2183 GPRESSAVG: 247200 77.581 70.8415 -137.267 24.0384 27.2891 -52.1534 -135.411 -3.0204 57.5028 TIMING: 247200 CPU: 783.62, 0.00309007/step Wall: 783.62, 0.00309008/step, 0.216992 hours remaining, 237.289062 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: 247200 3941.1912 20336.3538 14647.9046 234.1992 -202857.3217 2972.2387 118.1571 0.0000 51975.7970 -108631.4801 298.7056 -160607.2771 -108263.6117 298.8608 -243.6194 -212.7325 766565.7346 53.3848 54.1243 PRESSURE: 247240 -15.4022 356.141 -192.882 294.651 -55.0249 -456.994 -168.457 -439.675 52.3462 GPRESSURE: 247240 -46.42 261.31 -214.118 250.355 -8.53482 -255.208 -145.798 -309.426 99.0632 PRESSAVG: 247240 22.6107 36.6467 12.7319 -27.068 -98.7423 -106.855 30.2824 -77.6499 -41.5241 GPRESSAVG: 247240 26.5508 30.6585 16.5007 -24.1392 -103.835 -98.9591 33.0378 -89.6846 -41.1715 TIMING: 247240 CPU: 783.744, 0.00310971/step Wall: 783.744, 0.00310971/step, 0.218336 hours remaining, 237.289062 MB of memory in use. ENERGY: 247240 4042.9267 20581.3126 14680.4587 242.0217 -203489.2891 3031.8909 116.2759 0.0000 52192.9938 -108601.4089 299.9539 -160794.4027 -108241.7830 298.5276 -6.0270 14.7028 766660.3392 -39.2186 -39.4854 PRESSURE: 247280 109.786 -76.0401 288.144 -152.312 28.1504 139.9 329.617 123.003 52.8745 GPRESSURE: 247280 161.657 -47.6845 337.844 -85.3293 141.802 126.463 270.507 172.721 -13.7343 PRESSAVG: 247280 -16.432 182.593 -70.4741 112.156 96.1609 11.0957 -39.7051 7.79814 -25.2378 GPRESSAVG: 247280 -19.0441 182.426 -65.0535 107.325 96.6136 -3.57694 -44.7403 19.1905 -23.7824 TIMING: 247280 CPU: 783.868, 0.00309983/step Wall: 783.868, 0.00309983/step, 0.217608 hours remaining, 237.289062 MB of memory in use. ENERGY: 247280 4045.2940 20512.4485 14743.4547 248.1706 -203401.1038 3210.0561 122.0250 0.0000 51999.2363 -108520.4186 298.8403 -160519.6549 -108166.2492 299.7112 63.6038 96.5752 765342.6258 18.1637 17.9290 PRESSURE: 247320 -120.908 17.9538 -149.852 -32.8312 186.64 -25.2645 -100.886 -71.8702 348.918 GPRESSURE: 247320 -5.43377 -40.8302 -215.066 -0.689624 205.749 56.7269 31.7134 -88.8495 289.405 PRESSAVG: 247320 1.91659 94.9454 -3.46754 23.2793 -46.3239 -12.1368 40.977 -47.5052 29.503 GPRESSAVG: 247320 7.04751 94.8583 -6.5065 27.0871 -51.2294 -6.0992 32.7272 -57.6587 29.8003 TIMING: 247320 CPU: 783.992, 0.00309003/step Wall: 783.992, 0.00309003/step, 0.216886 hours remaining, 237.289062 MB of memory in use. ENERGY: 247320 3999.9159 20591.5275 14632.6398 237.0870 -203340.8322 3202.7053 116.5560 0.0000 52104.0653 -108456.3354 299.4428 -160560.4007 -108100.2425 299.6683 138.2164 163.2402 764981.6289 -4.9681 -4.7939 PRESSURE: 247360 -74.0156 -37.2401 143.486 -29.0211 -269.158 -19.4836 199.799 -51.7994 152.467 GPRESSURE: 247360 -61.4603 -96.9593 88.2724 -55.7893 -170.995 -28.6888 216.321 -156.045 124.78 PRESSAVG: 247360 76.1246 -61.5877 -27.8281 -77.5946 14.3035 57.414 24.1891 26.8303 22.0035 GPRESSAVG: 247360 75.7855 -60.1703 -38.7919 -77.2329 16.9142 53.3653 33.0315 36.4825 18.4491 TIMING: 247360 CPU: 784.116, 0.00311403/step Wall: 784.116, 0.00311404/step, 0.218536 hours remaining, 237.289062 MB of memory in use. ENERGY: 247360 3991.2399 20567.6881 14697.2459 235.8646 -203096.0230 3049.0574 117.1552 0.0000 51981.8282 -108455.9438 298.7403 -160437.7720 -108093.0078 299.2476 -63.5691 -35.8918 765318.2228 37.4772 37.0496 PRESSURE: 247400 95.577 -23.7553 113.646 56.4565 -261.155 -0.0282738 182.874 -67.9874 84.2412 GPRESSURE: 247400 113.292 25.1384 123.024 106.273 -256.315 9.28396 109.742 6.91184 140.543 PRESSAVG: 247400 77.9606 -129.138 -26.657 -79.747 -144.85 118.769 23.9926 65.3587 38.6815 GPRESSAVG: 247400 79.8247 -137.206 -18.1432 -75.8597 -151.053 125.506 19.3221 65.84 44.2217 TIMING: 247400 CPU: 784.24, 0.00308789/step Wall: 784.24, 0.00308789/step, 0.216667 hours remaining, 237.289062 MB of memory in use. ENERGY: 247400 3987.4856 20502.4619 14669.3635 252.4142 -203029.4301 3118.6389 107.4242 0.0000 51901.1522 -108490.4896 298.2766 -160391.6418 -108126.3665 299.0640 -27.1121 -0.8266 766368.6501 -9.4025 -9.0022 PRESSURE: 247440 94.4018 -81.5086 102.593 -34.5249 123.017 161.665 191.184 74.919 -22.2889 GPRESSURE: 247440 77.354 -121.637 98.7391 -30.5351 250.932 193.36 228.838 148.177 -53.4144 PRESSAVG: 247440 -37.0995 -92.9096 -75.8644 -20.8961 -21.6027 135.647 11.7318 55.2939 -29.1059 GPRESSAVG: 247440 -46.528 -89.6619 -84.1228 -23.9269 -13.2371 135.453 14.0944 55.6013 -30.707 TIMING: 247440 CPU: 784.364, 0.00309538/step Wall: 784.364, 0.00309538/step, 0.217158 hours remaining, 237.289062 MB of memory in use. ENERGY: 247440 3981.2375 20604.5012 14677.0797 262.2134 -202973.4271 2986.1179 107.1151 0.0000 51865.6617 -108489.5006 298.0727 -160355.1623 -108123.5895 299.0392 65.0434 91.6240 766524.5182 -29.2694 -30.1574 PRESSURE: 247480 147.205 3.58774 142.21 -18.836 15.7337 45.7972 176.627 -29.925 213.192 GPRESSURE: 247480 219.386 68.1532 120.625 0.0430978 -28.2279 47.6366 32.7211 -77.4125 258.629 PRESSAVG: 247480 -26.452 -58.7481 -27.83 -42.5493 -29.2212 121.944 34.5506 30.8096 2.80684 GPRESSAVG: 247480 -24.12 -61.0892 -30.1831 -42.8686 -32.2487 122.516 42.1192 23.3187 4.02233 TIMING: 247480 CPU: 784.487, 0.00308829/step Wall: 784.487, 0.00308829/step, 0.216627 hours remaining, 237.292969 MB of memory in use. ENERGY: 247480 3973.4242 20503.3161 14729.0958 254.9252 -203310.9005 3103.8923 110.3236 0.0000 52121.8671 -108514.0561 299.5451 -160635.9232 -108146.6023 298.9350 125.3769 149.9291 765772.8853 -17.6221 -17.4488 PRESSURE: 247520 -264.126 19.5181 -93.9069 -104.819 -108.572 -176.777 -141.461 -120.613 291.116 GPRESSURE: 247520 -280.558 45.471 -34.7047 -175.233 -19.0086 -98.2574 -131.71 -142.994 286.077 PRESSAVG: 247520 28.1247 42.6306 -16.311 -32.7443 6.82298 70.0296 -28.9809 58.3021 6.77436 GPRESSAVG: 247520 32.0866 55.0159 -9.90722 -46.4564 7.59784 66.3961 -44.0345 51.2866 2.73404 TIMING: 247520 CPU: 784.611, 0.0031002/step Wall: 784.611, 0.0031002/step, 0.217428 hours remaining, 237.292969 MB of memory in use. ENERGY: 247520 4053.4821 20658.4633 14754.0881 254.2130 -203270.7657 3043.5850 118.1224 0.0000 51975.1384 -108413.6734 298.7018 -160388.8118 -108046.8882 298.8643 -27.1939 -4.4964 765489.8698 13.9074 14.1395 PRESSURE: 247560 -157.916 -14.7984 96.6384 -131.956 -79.8205 -73.2949 36.3994 77.6199 -353.438 GPRESSURE: 247560 -86.7151 162.587 74.1542 -175.317 -49.8162 -155.225 -22.5533 150.521 -366.797 PRESSAVG: 247560 -37.3929 6.18029 148.9 -118.865 91.5258 -198.086 90.8079 -81.2291 -0.808082 GPRESSAVG: 247560 -45.4029 3.55216 151.162 -107.868 92.6779 -202.069 96.4748 -66.535 4.81233 TIMING: 247560 CPU: 784.735, 0.00309394/step Wall: 784.735, 0.00309393/step, 0.216954 hours remaining, 237.292969 MB of memory in use. ENERGY: 247560 4061.2333 20453.8235 14734.5721 252.9821 -203172.3011 3102.2471 119.7186 0.0000 51990.0152 -108457.7091 298.7873 -160447.7244 -108100.3996 299.1448 -197.0583 -167.7762 765501.4879 17.7749 17.3624 PRESSURE: 247600 -106.2 53.9372 -166.558 -14.5929 71.2058 -99.9327 -178.779 43.3301 -368.374 GPRESSURE: 247600 -27.2525 -7.13202 -179.645 -61.0427 25.8005 -102.491 -229.11 70.964 -306.236 PRESSAVG: 247600 -98.9457 -42.0764 17.8419 -136.762 91.7201 -132.654 -19.3432 14.4671 -23.9948 GPRESSAVG: 247600 -92.3091 -41.015 18.3942 -144.08 87.7769 -132.867 -21.0455 16.688 -25.7794 TIMING: 247600 CPU: 784.858, 0.00307854/step Wall: 784.858, 0.00307854/step, 0.21584 hours remaining, 237.292969 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: 247600 3985.1873 20515.1958 14680.9730 237.3157 -203509.7634 3373.0865 115.1675 0.0000 52194.0167 -108408.8210 299.9597 -160602.8378 -108052.7211 298.9272 -134.4562 -102.5625 765063.8200 -10.4068 -10.1039 PRESSURE: 247640 -117.814 -235.1 -71.7642 -247.291 -81.6923 97.6466 -50.0356 184.017 -285.442 GPRESSURE: 247640 -236.366 -205.801 -134.407 -114.254 -8.61608 89.1484 -68.5989 54.817 -171.348 PRESSAVG: 247640 41.8069 -43.2234 -14.7551 -78.3636 -61.4557 -74.5672 -10.8186 38.6658 -13.1129 GPRESSAVG: 247640 38.0164 -46.4205 -12.259 -64.4174 -60.9783 -73.1574 -14.6298 26.0094 -11.537 TIMING: 247640 CPU: 784.982, 0.00308799/step Wall: 784.982, 0.00308799/step, 0.216468 hours remaining, 237.300781 MB of memory in use. ENERGY: 247640 4013.6485 20504.1599 14729.0749 270.8066 -203518.7481 3235.5527 107.0422 0.0000 52239.2139 -108419.2494 300.2195 -160658.4633 -108057.4751 300.1170 -161.6497 -138.7768 764634.9025 -10.9206 -11.4996 PRESSURE: 247680 144.797 -161.065 -11.6784 -172.954 -84.8875 195.268 66.5628 190.222 -110.4 GPRESSURE: 247680 238.642 -158.568 -11.7442 -247.68 -146.314 262.814 -22.6515 312.365 -51.8323 PRESSAVG: 247680 100.866 -105.448 -96.9405 -118.08 -64.5455 113.53 -43.5633 152.946 22.1659 GPRESSAVG: 247680 100.547 -107.381 -99.5108 -126.033 -58.6654 109.954 -35.5967 165.865 16.0631 TIMING: 247680 CPU: 785.106, 0.00311551/step Wall: 785.106, 0.00311551/step, 0.218363 hours remaining, 237.300781 MB of memory in use. ENERGY: 247680 3980.1238 20497.7461 14716.7451 258.3739 -203406.6921 3239.7454 118.8249 0.0000 52141.7649 -108453.3680 299.6594 -160595.1329 -108083.4829 299.9314 -16.8301 13.4986 764191.8973 19.4956 19.3149 PRESSURE: 247720 129.171 33.0626 172.426 15.3936 143.704 42.0206 246.794 -6.97786 322.813 GPRESSURE: 247720 13.5165 193.568 243.436 -18.7568 239.344 15.2239 121.308 57.9008 422.208 PRESSAVG: 247720 71.7463 16.9732 -31.8723 -1.07137 -98.6504 80.2292 56.0505 59.5465 -9.74985 GPRESSAVG: 247720 72.4352 23.2637 -32.9223 1.15304 -105.411 85.8832 65.4241 48.4682 -4.35857 TIMING: 247720 CPU: 785.23, 0.00309963/step Wall: 785.23, 0.00309963/step, 0.217215 hours remaining, 237.300781 MB of memory in use. ENERGY: 247720 3994.1406 20612.5348 14726.4770 242.8192 -203243.5556 3067.7089 112.6461 0.0000 52105.6406 -108381.5883 299.4518 -160487.2289 -108020.5785 299.2106 198.5624 225.0226 765216.2832 -12.2180 -12.4447 PRESSURE: 247760 -124.539 -43.6275 -122.932 -33.9502 -537.957 327.347 -121.156 224.284 43.1339 GPRESSURE: 247760 -76.4498 -53.8196 -189.659 -104.75 -508.666 381.798 -119.716 190.834 62.172 PRESSAVG: 247760 41.2289 33.9287 -77.6277 37.0525 51.9906 90.6114 -35.4466 -0.387703 -25.4475 GPRESSAVG: 247760 40.8358 30.2003 -75.213 35.6143 52.3201 91.3222 -40.9875 5.70891 -25.4716 TIMING: 247760 CPU: 785.354, 0.00309466/step Wall: 785.354, 0.00309466/step, 0.216833 hours remaining, 237.300781 MB of memory in use. ENERGY: 247760 4062.2021 20588.2833 14674.3440 247.4780 -203086.5897 2878.1133 100.0858 0.0000 52124.9497 -108411.1334 299.5628 -160536.0831 -108044.1094 298.8664 -206.4541 -174.3147 764715.1385 22.5907 22.5614 PRESSURE: 247800 79.8901 223.435 -43.105 201.086 -43.6688 167.384 -146.948 169.685 -22.0252 GPRESSURE: 247800 125.947 195.117 -32.9013 15.8176 -72.9007 30.0144 -135.293 140.079 27.2742 PRESSAVG: 247800 97.8746 3.17112 -6.48896 -3.39908 -58.7194 84.6653 -58.6581 40.6767 28.9796 GPRESSAVG: 247800 101.754 2.01823 -10.459 -14.8299 -60.0674 84.062 -61.2254 46.8937 24.8373 TIMING: 247800 CPU: 785.477, 0.0030827/step Wall: 785.477, 0.0030827/step, 0.21596 hours remaining, 237.300781 MB of memory in use. ENERGY: 247800 4027.9850 20477.4193 14732.4154 247.6915 -202980.9448 2952.6912 107.1428 0.0000 52043.3974 -108392.2023 299.0941 -160435.5996 -108032.9941 299.1481 4.7320 26.7736 764766.3566 22.7116 22.1746 PRESSURE: 247840 -44.8157 -38.4757 28.6925 -106.123 45.8533 -145.608 -130.56 -50.707 -385.119 GPRESSURE: 247840 126.772 -17.8184 41.2234 -119.979 13.895 -119.053 -100.192 28.0206 -444.502 PRESSAVG: 247840 42.3946 19.4562 85.171 -21.3527 -31.2631 -83.0496 -41.8646 -41.8654 -10.5122 GPRESSAVG: 247840 43.4826 18.7077 83.7005 -14.6697 -29.9658 -80.8481 -39.3813 -47.2433 -11.8039 TIMING: 247840 CPU: 785.601, 0.00308865/step Wall: 785.601, 0.00308865/step, 0.216343 hours remaining, 237.300781 MB of memory in use. ENERGY: 247840 4007.3778 20573.3675 14649.6347 244.9153 -203021.8627 3006.0310 103.0270 0.0000 51959.4324 -108478.0771 298.6116 -160437.5094 -108120.5671 299.0063 -128.0270 -101.2783 764897.1537 0.2065 0.5710 PRESSURE: 247880 -290.657 126.263 77.1792 32.2146 51.528 -190.575 -17.2328 -140.23 -50.9998 GPRESSURE: 247880 -248.687 102.385 51.2734 3.636 66.757 -126.8 117.589 -150.095 -17.3752 PRESSAVG: 247880 -14.3459 -15.6648 57.6416 -99.2976 110.346 -148.37 -76.9046 -58.6564 -51.8742 GPRESSAVG: 247880 -12.9101 -17.4774 68.8612 -88.9122 111.631 -149.876 -77.6135 -65.6634 -53.7677 TIMING: 247880 CPU: 785.725, 0.00308867/step Wall: 785.725, 0.00308867/step, 0.21631 hours remaining, 237.300781 MB of memory in use. ENERGY: 247880 3976.7568 20561.3904 14694.2209 258.6796 -202814.2517 2768.9743 113.0713 0.0000 51947.7096 -108493.4489 298.5442 -160441.1585 -108132.7970 298.7712 -96.7096 -66.4352 766498.0571 14.7086 14.9844 PRESSURE: 247920 -81.2921 -212.594 94.6466 -277.263 -49.5979 173.753 107.349 207.324 -20.8843 GPRESSURE: 247920 -82.0021 -138.957 81.5496 -258.359 25.1972 190.616 -0.787091 236.437 -26.4839 PRESSAVG: 247920 -73.4232 -12.1962 122.077 -94.8227 18.5471 68.9731 71.3803 107.278 -19.69 GPRESSAVG: 247920 -79.9643 -12.1095 119.509 -92.3697 20.1444 71.768 60.6571 113.492 -15.6374 TIMING: 247920 CPU: 785.849, 0.0031207/step Wall: 785.849, 0.0031207/step, 0.218518 hours remaining, 237.300781 MB of memory in use. ENERGY: 247920 4026.8113 20478.7716 14651.1367 246.5302 -203044.3500 2971.7110 111.7289 0.0000 52061.3232 -108496.3370 299.1971 -160557.6603 -108133.7909 297.9800 -50.5914 -27.7629 765371.7411 -24.8554 -25.1524 PRESSURE: 247960 109.221 -61.177 119.098 -51.4234 103.847 62.9241 168.221 70.8928 48.7347 GPRESSURE: 247960 127.394 -7.59098 84.3885 -67.8906 128.481 -6.54057 62.3585 55.9677 89.2211 PRESSAVG: 247960 75.2739 -63.692 -31.1862 -92.5504 -25.3045 44.5399 19.0576 65.2483 27.294 GPRESSAVG: 247960 83.8569 -62.0304 -30.6163 -108.51 -28.2041 41.3216 21.5383 71.9905 21.3117 TIMING: 247960 CPU: 785.973, 0.00309045/step Wall: 785.973, 0.00309046/step, 0.216366 hours remaining, 237.300781 MB of memory in use. ENERGY: 247960 4012.1548 20569.2256 14743.1415 249.0543 -203115.6143 3006.0749 111.1335 0.0000 51955.2036 -108469.6262 298.5873 -160424.8297 -108108.1117 298.1997 87.2675 115.0318 764836.2235 25.7545 25.6548 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 248000 WRITING COORDINATES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 248000 -70.4109 -247.323 131.739 -192.911 -75.3105 -52.5148 178.034 -79.375 -445.759 GPRESSURE: 248000 -33.8743 -213.296 95.9941 -102.529 -91.5436 -13.9879 202.456 -175.197 -383.089 PRESSAVG: 248000 37.3962 -21.1674 98.4894 18.4857 -69.3379 -51.2024 142.251 -56.3526 -68.0119 GPRESSAVG: 248000 33.2735 -16.8866 95.9325 19.3177 -70.9704 -52.2906 145.919 -63.8545 -60.8936 TIMING: 248000 CPU: 786.168, 0.00487582/step Wall: 786.168, 0.00487582/step, 0.341307 hours remaining, 237.300781 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: 248000 4084.6373 20616.6689 14685.8670 241.4735 -202678.1969 2597.2389 113.0078 0.0000 51852.2704 -108487.0330 297.9957 -160339.3034 -108124.7801 298.8916 -197.1601 -169.5024 765600.7596 -33.3179 -32.8635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 248000 PRESSURE: 248040 120.194 -201.308 83.2596 -143.735 101.95 31.3308 61.1009 -41.5822 -21.5995 GPRESSURE: 248040 165.651 -156.232 55.7371 -170.443 156.306 49.5917 58.3632 -30.345 -42.159 PRESSAVG: 248040 37.6072 -44.7708 109.737 14.8455 -102.198 -6.50911 113.823 -63.0087 64.4924 GPRESSAVG: 248040 35.7536 -44.164 101.503 19.4634 -106.195 -4.36823 109.216 -65.9591 67.9873 TIMING: 248040 CPU: 786.303, 0.00337547/step Wall: 786.303, 0.00337547/step, 0.236245 hours remaining, 237.300781 MB of memory in use. ENERGY: 248040 4001.4895 20625.4669 14680.4408 270.1729 -203373.9656 3244.6317 112.0036 0.0000 52022.4597 -108417.3005 298.9738 -160439.7602 -108057.7741 299.2035 66.8482 93.2661 764599.1903 -0.0328 -0.8180 PRESSURE: 248080 239.424 -3.1918 265.377 61.0806 -14.4091 154.727 243.447 35.7088 498.348 GPRESSURE: 248080 226.377 27.5803 281.44 -48.0147 48.2182 270.621 213.517 96.0693 533.043 PRESSAVG: 248080 -47.5453 15.6718 74.1003 80.7163 -47.8538 87.162 55.3091 -20.892 -55.3183 GPRESSAVG: 248080 -44.0654 0.386301 83.4173 87.3567 -42.4491 88.3372 61.4282 -18.9727 -62.0684 TIMING: 248080 CPU: 786.427, 0.00311156/step Wall: 786.427, 0.00311156/step, 0.21774 hours remaining, 237.300781 MB of memory in use. ENERGY: 248080 4012.5069 20574.0663 14670.0164 256.2604 -203122.4086 3119.1167 120.9373 0.0000 52030.2565 -108339.2481 299.0186 -160369.5046 -107984.1705 299.1732 241.1210 269.2126 764784.5292 -50.2391 -49.5276 PRESSURE: 248120 -130.341 176.445 13.196 207.898 -321.179 54.6845 23.1452 -23.9609 62.5832 GPRESSURE: 248120 -56.7268 194.317 5.40694 183.258 -333.36 9.2474 39.7281 33.6631 80.574 PRESSAVG: 248120 217.921 -23.3593 10.9729 27.8671 -195.181 145.346 -6.76199 49.3869 -18.8296 GPRESSAVG: 248120 213.026 -1.46206 6.57054 26.2228 -193.249 142.206 2.39269 63.0653 -17.3419 TIMING: 248120 CPU: 786.552, 0.00310898/step Wall: 786.552, 0.00310898/step, 0.217525 hours remaining, 237.300781 MB of memory in use. ENERGY: 248120 4057.1913 20685.5361 14745.6429 263.8731 -203085.3185 2726.6252 112.0338 0.0000 52153.5617 -108340.8546 299.7272 -160494.4162 -108001.4067 299.6991 -129.6456 -103.1710 764576.3967 1.3036 0.8118 PRESSURE: 248160 -187.777 -93.9427 -24.252 -93.2585 -47.2567 53.6611 18.6421 61.8758 -223.318 GPRESSURE: 248160 -185.356 -43.005 62.5451 -122.855 -17.2169 75.2196 100.995 -62.9581 -168.601 PRESSAVG: 248160 -20.1055 8.21351 20.4941 22.2659 39.6597 -64.3183 59.2561 -100.569 75.5049 GPRESSAVG: 248160 -20.4419 -1.74395 21.0693 18.9407 39.114 -62.2369 48.572 -107.501 76.0378 TIMING: 248160 CPU: 786.676, 0.003098/step Wall: 786.676, 0.003098/step, 0.216722 hours remaining, 237.300781 MB of memory in use. ENERGY: 248160 4036.9040 20492.3464 14755.8666 250.3154 -203348.0201 3219.3357 109.1102 0.0000 52200.6026 -108283.5391 299.9976 -160484.1417 -107922.3839 300.2397 -152.7840 -123.7245 763894.6502 31.6863 31.5700 PRESSURE: 248200 -373.609 126.522 146.675 104.836 -284.006 0.70895 151.697 86.3574 -342.751 GPRESSURE: 248200 -388.653 119.788 148.273 207.599 -241.604 -11.9659 84.5515 -43.303 -316.572 PRESSAVG: 248200 33.9555 69.4614 -23.4385 57.4669 -5.18326 2.71982 -3.61483 63.9515 41.5886 GPRESSAVG: 248200 37.3056 63.1257 -28.4215 62.3207 -8.01042 0.846657 -4.96626 62.2289 39.5287 TIMING: 248200 CPU: 786.8, 0.00310988/step Wall: 786.8, 0.00310988/step, 0.217519 hours remaining, 237.300781 MB of memory in use. ENERGY: 248200 4019.9870 20807.0321 14704.2510 241.4630 -202993.7727 2672.9324 113.4097 0.0000 52124.4518 -108310.2456 299.5599 -160434.6974 -107952.6372 299.6385 -333.4554 -315.6098 765325.6458 23.4536 22.9413 PRESSURE: 248240 -230.969 151.283 -210.263 69.1563 -175.214 163.961 -183.55 269.367 -66.8361 GPRESSURE: 248240 -212.369 115.47 -192.08 76.1917 -94.2873 257.143 -288.283 249.986 -91.2743 PRESSAVG: 248240 36.6481 -20.7915 -17.412 -67.2473 -119.527 -17.3356 -4.63519 77.9973 55.5362 GPRESSAVG: 248240 29.9735 -9.98057 -12.2869 -71.7371 -113.031 -11.8405 2.87878 76.4687 56.6266 TIMING: 248240 CPU: 786.923, 0.00307251/step Wall: 786.923, 0.00307251/step, 0.214871 hours remaining, 237.300781 MB of memory in use. ENERGY: 248240 4044.3003 20604.1966 14743.3099 243.0810 -202801.9179 2651.9110 131.7956 0.0000 52064.6704 -108318.6532 299.2164 -160383.3236 -107953.7780 299.6063 -157.6733 -132.6437 765827.2378 -9.1143 -8.8104 PRESSURE: 248280 302.006 129.911 -86.4746 31.5123 99.1874 -31.5677 -59.8943 115.535 -330.588 GPRESSURE: 248280 280.513 228.86 -21.7643 30.9026 159.888 18.7027 -92.671 86.3878 -285.652 PRESSAVG: 248280 -71.6302 125.259 -120.312 25.6958 104.577 -9.7605 -88.5235 119.195 -17.9671 GPRESSAVG: 248280 -63.2157 114.727 -125.029 25.904 97.2316 -11.5356 -104.507 123.224 -17.5042 TIMING: 248280 CPU: 787.046, 0.00308443/step Wall: 787.046, 0.00308443/step, 0.21567 hours remaining, 237.300781 MB of memory in use. ENERGY: 248280 4079.0468 20757.9115 14764.5083 232.9546 -203012.8712 2872.3531 121.4859 0.0000 51837.2040 -108347.4069 297.9091 -160184.6109 -107985.7384 299.3672 23.5351 51.5830 765308.4262 4.9933 5.5039 LDB: ============= START OF LOAD BALANCING ============== 800.241 LDB: ============== END OF LOAD BALANCING =============== 800.242 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 800.243 PRESSURE: 248320 -88.491 203.467 36.1362 144.267 23.9793 -62.3888 17.3324 46.5869 212.084 GPRESSURE: 248320 -44.6613 153.062 43.082 80.4077 136.062 4.53335 21.8223 37.8588 134.566 PRESSAVG: 248320 -12.6984 32.711 -52.0117 -48.552 59.1899 -32.7217 -50.0582 94.6541 -22.7155 GPRESSAVG: 248320 -18.9222 44.4063 -47.4033 -47.7557 63.0964 -34.5289 -37.8377 97.1251 -23.1996 TIMING: 248320 CPU: 787.172, 0.00314482/step Wall: 787.172, 0.00314482/step, 0.219858 hours remaining, 236.972656 MB of memory in use. ENERGY: 248320 4034.1082 20635.9006 14679.7409 264.4758 -203078.0235 3089.7363 121.6738 0.0000 51809.3040 -108443.0838 297.7488 -160252.3878 -108085.5451 299.1943 49.1908 75.3222 764853.2919 7.9253 6.9915 PRESSURE: 248360 -51.6833 81.5939 34.6628 71.4461 121.382 112.412 9.57119 143.378 195.882 GPRESSURE: 248360 -76.795 27.3149 -24.0532 190.854 123.157 160.823 -165.372 49.2167 312.624 PRESSAVG: 248360 0.287478 60.0303 43.9022 24.6711 -72.432 -37.5457 19.4999 37.6409 -3.30372 GPRESSAVG: 248360 7.41341 40.8279 46.4238 21.8404 -79.6942 -32.9689 26.5225 27.4339 -2.93348 TIMING: 248360 CPU: 787.296, 0.00309977/step Wall: 787.296, 0.00309977/step, 0.216674 hours remaining, 237.175781 MB of memory in use. ENERGY: 248360 4000.4194 20634.6542 14731.4741 262.9879 -203405.5398 3035.9411 114.3984 0.0000 52116.4293 -108509.2355 299.5138 -160625.6647 -108139.0746 298.6881 88.5270 119.6620 765003.8546 -25.1494 -25.0714 LDB: ============= START OF LOAD BALANCING ============== 800.553 LDB: Largest compute 7010 load 0.030291 is 15.5% of average load 0.195793 LDB: Average compute 0.004414 is 2.3% of average load 0.195793 LDB: TIME 800.556 LOAD: AVG 0.195793 MAX 0.216192 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.176 MB LDB: TIME 800.557 LOAD: AVG 0.195793 MAX 0.216192 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.176 MB LDB: TIME 800.557 LOAD: AVG 0.195793 MAX 0.216192 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.176 MB LDB: ============== END OF LOAD BALANCING =============== 800.559 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 800.564 PRESSURE: 248400 79.1986 59.124 -140.591 83.3712 -31.6968 385.119 -57.6763 246.138 -202.617 GPRESSURE: 248400 81.2928 3.36451 -109.18 92.0605 107.579 374.801 42.3563 193.727 -236.669 PRESSAVG: 248400 33.7243 74.3177 26.1771 82.7147 -114.753 123.64 44.5514 55.2917 -90.4069 GPRESSAVG: 248400 34.0481 77.831 29.1376 87.8121 -109.23 121.078 42.148 49.7616 -96.0094 TIMING: 248400 CPU: 787.431, 0.00336907/step Wall: 787.431, 0.00336906/step, 0.23546 hours remaining, 237.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248400 4006.9969 20615.5334 14694.1290 236.8090 -203154.9623 2898.5986 114.4807 0.0000 51975.7233 -108612.6914 298.7052 -160588.4147 -108249.8469 298.8687 -51.7049 -15.9326 765850.0392 -57.1453 -57.0636 PRESSURE: 248440 178.057 -89.9755 88.9377 -52.4435 78.8712 27.0828 214.296 -87.2758 96.727 GPRESSURE: 248440 192.273 -144.478 195.248 10.3504 70.1211 20.2067 106.816 -116.092 145.188 PRESSAVG: 248440 147.453 -94.6863 -11.4355 -65.8855 -114.609 110.022 108.294 -22.8461 54.8806 GPRESSAVG: 248440 140.665 -92.497 -18.5053 -73.0473 -117.959 106.969 93.989 -11.2923 62.6832 TIMING: 248440 CPU: 787.554, 0.00308689/step Wall: 787.554, 0.00308689/step, 0.215705 hours remaining, 237.304688 MB of memory in use. ENERGY: 248440 4008.2675 20579.5946 14713.1189 247.5612 -203217.9632 3058.6139 121.0904 0.0000 51848.8628 -108640.8538 297.9761 -160489.7166 -108281.1844 298.5077 117.8851 135.8607 764326.4786 29.2416 28.4632 PRESSURE: 248480 -74.1623 29.0368 -69.7746 34.6372 424.864 47.8893 -11.1577 -62.5941 -277.311 GPRESSURE: 248480 -30.2609 -23.5382 -46.264 45.6286 363.491 44.9869 92.4471 -108.807 -153.88 PRESSAVG: 248480 99.512 21.0386 -72.1064 53.5075 -140.219 14.2958 24.1591 -103.256 30.8841 GPRESSAVG: 248480 104.793 22.5466 -64.9636 58.8199 -137.812 19.87 34.3425 -109.653 23.6393 TIMING: 248480 CPU: 787.678, 0.00309208/step Wall: 787.678, 0.00309208/step, 0.216033 hours remaining, 237.304688 MB of memory in use. ENERGY: 248480 3972.5329 20687.0240 14667.6483 242.9493 -203353.8015 3038.6801 119.0418 0.0000 52051.1648 -108574.7604 299.1388 -160625.9251 -108213.3179 298.3497 24.4638 59.7834 764534.4069 -3.2743 -3.1267 PRESSURE: 248520 -430.723 69.8232 -90.578 26.7238 234.065 1.54475 -28.0305 -56.6371 -109.875 GPRESSURE: 248520 -411.683 112.659 4.22508 31.2942 234.994 14.193 -140.712 -131.181 -64.5339 PRESSAVG: 248520 -69.6956 -6.89794 -23.93 -33.9937 46.9753 2.39381 29.6317 -83.3118 -12.1268 GPRESSAVG: 248520 -73.1428 -2.14314 -27.3244 -42.1719 47.8869 2.16844 30.9732 -78.8424 -10.2718 TIMING: 248520 CPU: 787.801, 0.00307651/step Wall: 787.801, 0.00307651/step, 0.214911 hours remaining, 237.304688 MB of memory in use. ENERGY: 248520 3981.3189 20797.1722 14661.0289 258.4840 -203255.8755 3033.3455 123.3341 0.0000 51901.3291 -108499.8628 298.2777 -160401.1920 -108137.6507 299.4602 -102.1780 -80.4076 764592.8206 -11.6157 -11.8426 PRESSURE: 248560 112.359 54.1799 -231.628 18.218 162.759 358.48 -192.62 308.589 69.8247 GPRESSURE: 248560 212.406 118.41 -153.828 -28.7066 151.822 370.311 -237.091 273.876 65.072 PRESSAVG: 248560 -90.0155 -53.8038 -44.9635 -91.3026 33.9124 31.723 -0.362848 -21.8461 7.84617 GPRESSAVG: 248560 -91.5211 -41.2432 -44.3667 -95.3168 34.0075 32.6525 -2.09458 -25.2859 8.43378 TIMING: 248560 CPU: 787.925, 0.00308778/step Wall: 787.925, 0.00308778/step, 0.215664 hours remaining, 237.304688 MB of memory in use. ENERGY: 248560 4038.7916 20592.4927 14794.0570 256.3622 -203433.3840 3074.7832 115.7470 0.0000 52023.1764 -108537.9739 298.9779 -160561.1503 -108168.3822 299.2346 114.9809 143.1001 764042.8025 -16.0856 -16.3599 PRESSURE: 248600 4.66085 125.674 35.4479 116.572 318.187 103.168 -12.0323 50.1922 15.2136 GPRESSURE: 248600 89.2681 -2.60294 -2.41355 1.63773 257.928 -2.99143 -61.8154 70.0864 58.4623 PRESSAVG: 248600 -120.677 -36.656 -35.4353 -59.8979 54.7254 117.791 -23.6201 61.2214 39.5436 GPRESSAVG: 248600 -116.391 -48.3829 -38.0917 -53.5799 53.3999 116.685 -27.9806 67.8593 37.2536 TIMING: 248600 CPU: 788.048, 0.00309171/step Wall: 788.048, 0.0030917/step, 0.215903 hours remaining, 237.304688 MB of memory in use. ENERGY: 248600 3846.7423 20609.2361 14650.2994 245.5143 -203019.4001 2948.1647 126.4419 0.0000 52047.3696 -108545.6317 299.1169 -160593.0014 -108179.2103 299.0111 112.6870 135.2194 764249.0226 -8.8027 -8.5792 PRESSURE: 248640 -9.22703 -9.67219 -126.25 -1.39273 -501.988 -52.8732 -193.023 -30.8025 -467.779 GPRESSURE: 248640 -43.7824 87.1563 -101.863 2.95272 -427.144 -55.2931 -194.723 -105.235 -440.095 PRESSAVG: 248640 -6.58624 10.7183 -73.1392 15.4199 67.3229 -28.1262 -138.534 -41.6619 -59.9449 GPRESSAVG: 248640 -13.6743 6.57488 -72.5195 14.8934 72.0518 -29.6076 -133.081 -53.9177 -58.8421 TIMING: 248640 CPU: 788.173, 0.00311417/step Wall: 788.173, 0.00311418/step, 0.217439 hours remaining, 237.304688 MB of memory in use. ENERGY: 248640 3916.6438 20431.1209 14773.6346 229.2919 -202896.7355 2870.8488 110.0407 0.0000 52079.2584 -108485.8965 299.3002 -160565.1549 -108117.6070 299.1438 -326.3312 -303.6738 765377.4368 0.2639 -0.1548 PRESSURE: 248680 -144.08 -80.6113 -109.818 -87.8747 -486.698 83.4076 -152.321 154.907 -362.362 GPRESSURE: 248680 -94.0997 -163.53 -65.0109 -193.946 -446.41 75.5601 -81.5074 98.9344 -366.209 PRESSAVG: 248680 50.9582 1.08552 7.78192 -5.17369 -32.6469 -41.3345 -46.204 5.84367 23.2904 GPRESSAVG: 248680 54.3051 -4.67552 7.09729 2.30942 -35.421 -45.8814 -44.5125 14.8302 24.9568 TIMING: 248680 CPU: 788.297, 0.00309249/step Wall: 788.297, 0.00309249/step, 0.21589 hours remaining, 237.304688 MB of memory in use. ENERGY: 248680 4008.9510 20611.9252 14687.9468 249.6477 -203062.6189 2941.0045 108.1517 0.0000 52094.4941 -108360.4979 299.3878 -160454.9920 -108010.1161 299.2494 -331.0468 -302.2396 766157.5928 13.8672 14.6136 PRESSURE: 248720 432.181 -41.2266 61.489 -50.9393 487.692 -124.928 63.7333 3.41679 194.451 GPRESSURE: 248720 438.934 90.8339 -20.3841 2.49963 490.514 -32.1518 -51.7969 -108.151 262.38 PRESSAVG: 248720 121.149 -40.1959 -69.1012 -47.2925 -109.191 -191.49 -86.0361 -84.2945 -13.5311 GPRESSAVG: 248720 120.046 -33.2124 -65.167 -51.113 -110.09 -192.059 -94.9369 -78.0482 -13.0872 TIMING: 248720 CPU: 788.42, 0.00309077/step Wall: 788.42, 0.00309077/step, 0.215735 hours remaining, 237.304688 MB of memory in use. ENERGY: 248720 3903.2116 20483.2202 14674.9307 250.0123 -202893.6747 3024.2859 113.5602 0.0000 52155.8008 -108288.6528 299.7401 -160444.4536 -107930.2501 299.1362 371.4414 397.2758 764763.4287 -0.5246 -1.0438 PRESSURE: 248760 87.5016 51.0345 -61.7723 53.6601 395.873 -269.48 -29.3517 -198.204 -105.201 GPRESSURE: 248760 104.32 -70.8879 43.2605 63.1581 380.42 -283.316 41.2195 -131.353 -31.0236 PRESSAVG: 248760 22.8311 -4.76696 -26.951 -0.0751414 -8.08268 -52.2321 -13.4385 51.7142 71.9595 GPRESSAVG: 248760 22.0489 5.35679 -26.1215 -5.84549 -6.61711 -44.7443 -9.69739 41.5652 71.0785 TIMING: 248760 CPU: 788.544, 0.00309869/step Wall: 788.544, 0.00309869/step, 0.216254 hours remaining, 237.304688 MB of memory in use. ENERGY: 248760 3946.1621 20584.4647 14703.1060 264.3331 -202921.3370 3046.4229 114.1297 0.0000 51942.8049 -108319.9135 298.5160 -160262.7185 -107947.6382 298.4800 126.0578 151.2388 763761.4448 28.9026 28.8368 PRESSURE: 248800 373.097 283.341 129.933 281.553 -102.765 45.0365 196.967 74.774 57.0748 GPRESSURE: 248800 301.12 220.013 116.774 282.564 68.8106 57.3849 171.879 -4.16407 57.9405 PRESSAVG: 248800 40.7168 35.2482 -32.0855 36.3004 -4.8639 -3.53211 14.0381 42.654 -26.553 GPRESSAVG: 248800 43.4883 21.5821 -33.2689 37.9658 -2.67555 -5.00929 24.2373 36.8425 -32.7908 TIMING: 248800 CPU: 788.67, 0.00314495/step Wall: 788.67, 0.00314495/step, 0.219448 hours remaining, 237.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248800 4051.4480 20360.5256 14746.1528 252.3800 -202897.2507 2886.1085 114.3641 0.0000 52117.1557 -108369.1161 299.5180 -160486.2718 -107996.0403 298.8376 109.1357 142.6236 765123.3100 3.0999 2.6740 PRESSURE: 248840 -75.5732 23.3587 83.2601 6.74665 162.43 -6.89269 140.839 -10.2983 100.548 GPRESSURE: 248840 72.1138 -1.62582 104.278 -10.4867 118.893 -21.4586 222.047 76.5342 72.3867 PRESSAVG: 248840 35.0123 16.1434 22.8395 1.52718 70.8957 39.8841 95.2253 52.4395 17.4873 GPRESSAVG: 248840 41.2205 22.473 21.8068 3.41852 63.4498 41.8185 86.3177 69.5678 18.1701 TIMING: 248840 CPU: 788.795, 0.00312248/step Wall: 788.795, 0.00312248/step, 0.217845 hours remaining, 237.304688 MB of memory in use. ENERGY: 248840 3988.6838 20414.4629 14784.1979 252.8852 -202817.8643 2863.5390 115.3126 0.0000 52027.1089 -108371.6739 299.0005 -160398.7828 -108010.2220 299.3881 62.4685 87.7977 765010.3509 41.1317 40.9468 PRESSURE: 248880 -128.298 -68.4464 243.35 -36.533 -131.937 42.4529 210.605 17.8254 4.57763 GPRESSURE: 248880 -168.864 -26.7556 367.396 -39.0703 -93.2115 16.1083 142.577 -14.4547 90.1509 PRESSAVG: 248880 -79.3386 50.096 70.2829 51.3319 47.504 -0.300966 76.4013 -12.4156 -56.945 GPRESSAVG: 248880 -86.9115 46.2741 71.8307 48.3772 52.84 4.07098 78.6464 -27.7723 -53.9082 TIMING: 248880 CPU: 788.919, 0.00310306/step Wall: 788.919, 0.00310306/step, 0.216455 hours remaining, 237.304688 MB of memory in use. ENERGY: 248880 3914.9094 20545.5651 14687.3357 259.9842 -203200.9095 2967.1025 114.5816 0.0000 52381.2550 -108330.1760 301.0358 -160711.4310 -107957.0583 299.8269 -85.2191 -57.3083 765129.7701 -29.5932 -29.3266 PRESSURE: 248920 -108.71 142.98 9.33264 166.733 -85.3201 -82.2884 -50.6158 -196.896 -136.66 GPRESSURE: 248920 -40.5078 78.4481 -121.168 233.494 -127.416 -39.0226 -80.0783 -153.847 -85.5953 PRESSAVG: 248920 49.8226 74.749 45.4863 117.004 -4.13936 66.9266 -5.39362 -6.54641 -16.403 GPRESSAVG: 248920 50.3155 80.4071 39.3688 120.499 -8.65978 59.4034 -3.89933 -4.81608 -14.1256 TIMING: 248920 CPU: 789.043, 0.00309765/step Wall: 789.043, 0.00309766/step, 0.216044 hours remaining, 237.304688 MB of memory in use. ENERGY: 248920 3982.0503 20707.9437 14695.2324 232.7741 -202698.8574 2719.8601 119.7766 0.0000 51973.4853 -108267.7349 298.6923 -160241.2202 -107897.7870 299.6281 -110.2300 -84.5065 766059.7103 9.7601 9.1767 PRESSURE: 248960 240.214 124.276 152.826 118.716 151.17 63.6035 78.7819 -25.6433 605.974 GPRESSURE: 248960 328.599 115.412 197.051 137.635 200.14 54.5815 60.6506 -32.0622 566.967 PRESSAVG: 248960 42.9001 58.6864 137.781 68.3875 -123.02 21.351 66.9468 -89.0637 38.4184 GPRESSAVG: 248960 46.2654 54.3747 131.225 61.3208 -118.367 36.3673 77.4519 -88.199 30.7244 TIMING: 248960 CPU: 789.167, 0.00310019/step Wall: 789.167, 0.00310019/step, 0.216186 hours remaining, 237.304688 MB of memory in use. ENERGY: 248960 3957.2230 20495.7618 14739.7869 263.4587 -203360.5022 3388.1854 121.0894 0.0000 52164.5636 -108230.4336 299.7905 -160394.9972 -107867.7822 299.1108 332.4525 365.2351 764925.1203 -13.9005 -13.7925 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 -114.153 160.879 164.178 107.361 -441.209 249.852 115.384 209.673 -182.024 GPRESSURE: 249000 -67.8451 141.227 86.1231 128.046 -420.508 299.471 28.1657 247.109 -184.438 PRESSAVG: 249000 159.01 8.11377 140.086 -22.4096 -124.822 167.376 85.6008 113.12 -11.4465 GPRESSAVG: 249000 155.918 10.7947 147.495 -17.6979 -128.987 149.05 76.0697 105.659 -4.31196 TIMING: 249000 CPU: 789.351, 0.00459021/step Wall: 789.351, 0.00459022/step, 0.32004 hours remaining, 237.304688 MB of memory in use. ENERGY: 249000 4041.5786 20543.7434 14721.6666 255.5812 -203003.4602 2881.3247 113.0227 0.0000 52108.6236 -108337.9194 299.4690 -160446.5430 -107961.9573 299.7560 -245.7952 -224.2635 765124.2912 7.5808 7.5395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 249000 PRESSURE: 249040 -124.477 -59.7581 -199.853 -102.204 -201.014 172.475 -234.65 154.222 -346.945 GPRESSURE: 249040 -20.1955 13.8237 -216.932 25.1734 -175.786 133.447 -208.392 143.697 -379.383 PRESSAVG: 249040 60.7894 83.8002 87.4296 33.9015 -41.3657 88.0567 38.4355 42.3445 -26.9021 GPRESSAVG: 249040 63.7205 75.2931 82.807 39.774 -40.1632 91.9189 44.4397 47.1227 -30.9629 TIMING: 249040 CPU: 789.493, 0.0035619/step Wall: 789.493, 0.0035619/step, 0.248304 hours remaining, 237.304688 MB of memory in use. ENERGY: 249040 4048.6373 20602.1760 14738.6977 251.8454 -203049.5023 2830.8879 101.4697 0.0000 52145.3933 -108330.3949 299.6803 -160475.7882 -107967.2595 299.8953 -224.1454 -191.7880 765330.9791 -2.4928 -2.4685 PRESSURE: 249080 224.276 358.974 34.1025 340.739 -179.072 88.3643 88.2141 124.368 431.193 GPRESSURE: 249080 160.999 204.198 25.9231 297.568 -71.6708 32.9539 6.38781 168.668 451.154 PRESSAVG: 249080 2.5714 70.9421 -101.098 42.0073 36.7024 93.2276 -98.9049 105.72 27.8678 GPRESSAVG: 249080 -0.952728 80.5738 -90.7082 39.3344 40.2251 98.5624 -104.531 100.623 28.9197 TIMING: 249080 CPU: 789.616, 0.00306756/step Wall: 789.616, 0.00306756/step, 0.213809 hours remaining, 237.304688 MB of memory in use. ENERGY: 249080 3977.2294 20602.4677 14722.1037 257.0652 -203373.2143 3221.8788 112.8992 0.0000 52075.6709 -108403.8992 299.2796 -160479.5701 -108038.9967 299.6853 158.7988 180.1607 763953.0387 22.3805 22.7307 PRESSURE: 249120 -328.416 168.246 40.4284 217.056 40.5117 -43.7642 110.226 100.806 -156.56 GPRESSURE: 249120 -187.646 243.666 86.4992 321.38 -24.0708 -142.567 -3.0677 46.9911 -123.316 PRESSAVG: 249120 -133.383 38.857 -99.1275 58.0483 114.983 -25.5316 -26.719 53.3159 60.5914 GPRESSAVG: 249120 -130.68 35.1025 -102.288 47.1656 112.538 -23.403 -35.9134 55.853 59.3131 TIMING: 249120 CPU: 789.739, 0.00308536/step Wall: 789.739, 0.00308536/step, 0.215016 hours remaining, 237.304688 MB of memory in use. ENERGY: 249120 4047.2574 20526.5376 14763.2891 259.5547 -202878.3349 2938.3364 108.0568 0.0000 51831.2191 -108404.0838 297.8747 -160235.3030 -108031.1949 299.4935 -148.1549 -111.6774 764324.2621 14.0639 13.7238 PRESSURE: 249160 207.254 22.6759 -100.457 38.0188 -57.9313 84.4727 -62.306 285.839 474.447 GPRESSURE: 249160 142.041 90.7672 -114.516 -33.072 95.8216 42.7815 88.1734 147.862 461.426 PRESSAVG: 249160 -94.3592 -23.4269 -115.433 9.03243 49.4992 -78.8061 -54.6453 107.704 -42.7453 GPRESSAVG: 249160 -94.8588 -17.6202 -124.569 15.3573 48.0301 -87.7975 -37.5913 118.767 -40.3625 TIMING: 249160 CPU: 789.863, 0.00310073/step Wall: 789.863, 0.00310073/step, 0.216052 hours remaining, 237.304688 MB of memory in use. ENERGY: 249160 3976.8554 20527.2851 14739.4483 262.2230 -203072.5413 3080.0023 120.4691 0.0000 52008.5335 -108357.7248 298.8938 -160366.2583 -107992.3022 298.8726 207.9231 233.0961 764104.8615 -29.2018 -29.0637 PRESSURE: 249200 24.0457 -52.4722 35.0806 -56.8964 -170.764 -199.849 -19.372 -31.5265 -106.325 GPRESSURE: 249200 54.3041 23.6664 67.6694 -12.2868 -90.1286 -298.636 -70.4976 -26.9925 -132.213 PRESSAVG: 249200 4.0991 22.0068 26.0572 26.1232 30.6735 -177.637 17.4744 5.80482 22.6503 GPRESSAVG: 249200 4.71277 12.2372 32.5668 23.0634 33.0665 -176.862 12.4575 -3.67414 18.987 TIMING: 249200 CPU: 789.987, 0.00309321/step Wall: 789.987, 0.00309321/step, 0.215494 hours remaining, 237.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 249200 4074.3216 20791.6602 14673.8514 265.5145 -202944.0782 2766.4530 115.6367 0.0000 51938.0454 -108318.5955 298.4887 -160256.6409 -107957.6098 299.0671 -84.3478 -56.0126 764838.9703 19.1410 18.9221 PRESSURE: 249240 126.336 282.41 9.73194 268.142 -43.1716 -141.839 -38.339 -74.2857 -203.252 GPRESSURE: 249240 133.634 237.692 113.056 95.1691 -46.2968 -87.9567 -33.5147 47.724 -128.946 PRESSAVG: 249240 -68.5097 45.5136 95.1724 37.0518 61.4429 -67.6128 43.6723 61.4285 87.058 GPRESSAVG: 249240 -64.5352 48.1574 95.6919 39.4154 58.5438 -68.8049 39.9737 65.1701 85.7386 TIMING: 249240 CPU: 790.111, 0.00309154/step Wall: 790.111, 0.00309154/step, 0.215343 hours remaining, 237.304688 MB of memory in use. ENERGY: 249240 4049.8634 20673.4375 14769.5000 256.7148 -203042.5352 2987.5556 111.7452 0.0000 51961.1970 -108232.5217 298.6217 -160193.7187 -107871.5024 299.6392 -40.0290 -13.8696 764723.0016 26.6638 26.5824 PRESSURE: 249280 -415.722 -107.032 -29.2208 -138.054 -147.06 63.5176 -103.554 59.2678 -407.997 GPRESSURE: 249280 -327.024 -95.8689 -26.0466 -129.088 -155.52 27.4682 -115.903 57.6305 -387.018 PRESSAVG: 249280 47.3855 18.0599 49.7779 -5.00305 10.3757 -70.7045 -8.62428 -57.7494 -68.8065 GPRESSAVG: 249280 40.1874 19.6188 49.4319 1.69794 9.88003 -70.9237 -12.9961 -59.2052 -60.8291 TIMING: 249280 CPU: 790.235, 0.0031038/step Wall: 790.235, 0.0031038/step, 0.216162 hours remaining, 237.304688 MB of memory in use. ENERGY: 249280 4035.2953 20757.4720 14677.6342 258.1509 -202528.5733 2510.6145 114.9462 0.0000 52073.1819 -108101.2783 299.2653 -160174.4602 -107734.5094 299.9979 -323.5931 -289.8538 766981.2586 -3.6818 -3.5872 PRESSURE: 249320 -189.614 134.616 24.1264 104.553 -5.69758 -213.079 -18.4641 -135.318 -227.909 GPRESSURE: 249320 -106.459 154.043 -24.3807 147.089 33.759 -119.992 37.1594 -121.633 -267.649 PRESSAVG: 249320 -51.6852 142.983 50.6411 114.504 -35.9775 -69.2441 -22.5383 -48.0904 -59.5772 GPRESSAVG: 249320 -45.8439 147.315 50.2649 112.071 -40.3586 -66.8878 -21.6862 -47.8744 -61.7217 TIMING: 249320 CPU: 790.358, 0.00309259/step Wall: 790.358, 0.00309259/step, 0.215347 hours remaining, 237.304688 MB of memory in use. ENERGY: 249320 4024.5557 20549.9036 14718.5117 269.9501 -202844.3863 2936.7093 111.3989 0.0000 52156.7172 -108076.6398 299.7454 -160233.3570 -107715.2990 299.7556 -141.0735 -113.4497 765719.9597 -49.0799 -49.3081 PRESSURE: 249360 -265.184 214.171 254.774 142.348 -200.813 -119.825 262.229 56.5695 -35.3597 GPRESSURE: 249360 -208.9 275.852 273.256 213.447 -197.617 -202.777 183.45 -81.303 -26.6413 PRESSAVG: 249360 -13.0274 46.7979 36.8043 -8.87603 -44.6759 -153.05 30.1397 -13.6693 37.5914 GPRESSAVG: 249360 -19.1889 44.8092 48.5552 -7.96934 -39.2103 -154.784 25.8934 -19.4217 37.4228 TIMING: 249360 CPU: 790.483, 0.00312342/step Wall: 790.483, 0.00312342/step, 0.21746 hours remaining, 237.304688 MB of memory in use. ENERGY: 249360 4020.1143 20545.8227 14710.6131 250.4244 -203013.7860 2919.8861 117.2884 0.0000 52358.6382 -108090.9989 300.9058 -160449.6370 -107723.6786 300.7355 -167.1186 -144.3862 765899.4905 -6.7040 -6.9922 PRESSURE: 249400 -75.3209 204.689 -253.092 130.159 -356.127 -219.337 -192.664 28.0062 119.785 GPRESSURE: 249400 -39.5751 142.062 -327.945 68.7667 -311.879 -235.928 -265.189 -50.8998 119.727 PRESSAVG: 249400 -40.6761 186.72 -12.5644 112.545 101.877 -203.458 12.2265 19.9884 -50.0235 GPRESSAVG: 249400 -34.9651 182.677 -29.8062 99.2807 95.9732 -203.453 20.6773 25.1937 -49.5064 TIMING: 249400 CPU: 790.607, 0.00308811/step Wall: 790.607, 0.00308811/step, 0.214967 hours remaining, 237.304688 MB of memory in use. ENERGY: 249400 4005.7215 20540.5693 14728.6176 254.7571 -203096.2542 2890.5160 132.7701 0.0000 52361.2139 -108182.0886 300.9206 -160543.3025 -107820.1954 300.4374 -103.8874 -77.2424 766087.2693 3.7257 3.8339 PRESSURE: 249440 -48.271 -25.0981 66.956 -65.3506 -49.4224 -144.142 53.1595 15.0588 -298.292 GPRESSURE: 249440 -41.6704 115.18 69.4518 7.57791 36.3317 -102.511 96.3607 -96.0716 -317.449 PRESSAVG: 249440 28.7525 124.072 -108.251 61.6846 -2.75941 -234.602 -71.8851 -29.1637 -20.5297 GPRESSAVG: 249440 24.6046 122.771 -103.1 73.3692 0.837488 -236.489 -75.4599 -25.175 -20.3498 TIMING: 249440 CPU: 790.731, 0.00309864/step Wall: 790.731, 0.00309864/step, 0.215666 hours remaining, 237.304688 MB of memory in use. ENERGY: 249440 4008.8741 20552.0094 14718.7777 255.4820 -203180.6270 2958.9929 118.2666 0.0000 52320.6833 -108247.5410 300.6877 -160568.2243 -107887.1180 300.5246 -131.9952 -107.5961 767224.8197 1.8211 1.6974 PRESSURE: 249480 -104.163 180.025 24.6404 196.718 255.081 -157.604 -112.807 -64.1655 -192.388 GPRESSURE: 249480 8.68615 107.078 43.1246 178.941 236.388 -153.13 -73.7236 -47.8546 -211.179 PRESSAVG: 249480 -64.6925 93.6563 109.777 82.1237 95.1393 -145.215 30.7275 -21.5237 -7.46043 GPRESSAVG: 249480 -62.3924 94.7902 113.582 82.5021 91.7112 -142.205 35.6172 -20.1085 -6.61315 TIMING: 249480 CPU: 790.854, 0.00308952/step Wall: 790.854, 0.00308952/step, 0.214996 hours remaining, 237.304688 MB of memory in use. ENERGY: 249480 4030.4291 20636.1141 14650.2563 250.4233 -203380.9776 3326.8536 106.3150 0.0000 52043.7717 -108336.8144 299.0963 -160380.5861 -107974.3941 299.7199 -13.8234 11.2984 766750.1392 7.6621 7.5686 PRESSURE: 249520 -21.6195 117.721 281.888 150.164 7.90568 175.687 182.256 168.65 -72.5681 GPRESSURE: 249520 -35.7239 55.6265 261.879 56.0587 60.1452 183.423 169.428 148.353 -22.8731 PRESSAVG: 249520 57.2122 36.3466 109.142 62.5655 70.643 -30.9079 -19.0067 6.02058 56.2752 GPRESSAVG: 249520 60.2255 39.0321 101.183 62.3229 67.7031 -32.1551 -19.6897 4.0097 55.3525 TIMING: 249520 CPU: 790.978, 0.00309257/step Wall: 790.978, 0.00309258/step, 0.215175 hours remaining, 237.304688 MB of memory in use. ENERGY: 249520 4019.4174 20471.3355 14667.1001 244.5628 -203074.9458 3191.9650 108.8933 0.0000 52033.3156 -108338.3561 299.0362 -160371.6718 -107979.1533 299.5212 -28.7606 0.5161 766502.3079 61.3768 61.0937 PRESSURE: 249560 277.284 -16.272 6.31178 24.2574 313.824 -63.8821 -4.52257 -118.804 99.7999 GPRESSURE: 249560 301.951 37.2766 -90.6251 45.1473 305.975 -107.408 66.2815 -94.2556 159.82 PRESSAVG: 249560 -33.0651 21.1319 125.507 61.6186 157.682 11.678 60.8654 -32.6821 31.6054 GPRESSAVG: 249560 -33.4233 24.0331 128.859 51.9592 164.759 9.61578 57.8241 -40.3707 27.0836 TIMING: 249560 CPU: 791.102, 0.00310586/step Wall: 791.102, 0.00310586/step, 0.216064 hours remaining, 237.304688 MB of memory in use. ENERGY: 249560 3994.8980 20570.3399 14697.8772 248.3768 -202835.6122 2803.7725 110.3543 0.0000 52077.8404 -108332.1532 299.2921 -160409.9936 -107980.7339 299.8969 230.3024 255.9153 766329.7949 52.0741 52.8063 PRESSURE: 249600 -26.1307 136.569 -204.455 138.903 11.2449 -244.298 -146.216 -181.294 -86.4999 GPRESSURE: 249600 -56.8235 51.1789 -198.703 236.417 125.109 -110.39 40.7632 -172.413 -89.8246 PRESSAVG: 249600 51.2134 80.1354 -75.9851 93.7919 29.4625 -132.199 -48.7878 -135.391 -5.46935 GPRESSAVG: 249600 44.2991 75.2091 -73.887 104.515 30.4855 -127.948 -46.2688 -126.883 -0.525832 TIMING: 249600 CPU: 791.226, 0.00310078/step Wall: 791.226, 0.00310078/step, 0.215677 hours remaining, 237.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 249600 3922.8695 20519.8876 14721.8726 256.6204 -203027.6455 3145.5228 109.5488 0.0000 52001.3849 -108349.9390 298.8527 -160351.3238 -107985.4986 298.7028 -33.7952 -7.1798 765863.3653 25.0689 24.7529 PRESSURE: 249640 -271.793 -101.704 -78.7858 -63.3509 -595.929 -106.827 -22.3634 -14.7022 -305.159 GPRESSURE: 249640 -322.32 -40.4549 -47.2439 -58.0257 -587.311 -92.4584 -56.2676 92.7492 -196.97 PRESSAVG: 249640 -123.266 71.4778 -148.569 89.4509 24.7361 -102.578 -86.1214 -16.71 17.645 GPRESSAVG: 249640 -116.594 65.5919 -145.144 95.4051 21.5444 -102.207 -88.2856 -18.2354 14.831 TIMING: 249640 CPU: 791.351, 0.00310476/step Wall: 791.351, 0.00310476/step, 0.215919 hours remaining, 237.304688 MB of memory in use. ENERGY: 249640 4072.8017 20450.6814 14702.5795 256.4392 -203230.7358 2940.1591 112.5023 0.0000 52321.8145 -108373.7580 300.6942 -160695.5725 -108007.7158 299.5025 -390.9602 -368.8672 766436.1727 -26.9617 -26.7396 PRESSURE: 249680 -311.852 140.841 -365.165 135.161 45.8618 -123.01 -312.641 -31.8771 -137.617 GPRESSURE: 249680 -267.549 116.365 -319.416 125.352 51.6272 -148.344 -303.085 -14.0749 -105.01 PRESSAVG: 249680 -18.5223 -34.1383 13.3857 -11.4439 92.3994 -57.388 68.1708 33.2293 0.0237084 GPRESSAVG: 249680 -17.0519 -27.2243 5.93755 -23.2946 91.6576 -57.5108 75.1978 42.3356 -0.54909 TIMING: 249680 CPU: 791.475, 0.00310225/step Wall: 791.475, 0.00310226/step, 0.21571 hours remaining, 237.304688 MB of memory in use. ENERGY: 249680 4039.1743 20522.2175 14724.0983 239.9060 -203340.0305 3186.1991 114.1618 0.0000 52216.6508 -108297.6227 300.0898 -160514.2735 -107936.8927 300.3059 -134.5357 -106.9772 765089.4731 24.6336 24.6855 PRESSURE: 249720 -43.8252 -240.372 -165.139 -275.025 -31.7874 -131.928 -90.1866 -87.3148 148.701 GPRESSURE: 249720 -45.011 -235.278 -99.3498 -202.64 -60.2503 -35.6475 -59.2714 -147.019 251.39 PRESSAVG: 249720 24.9278 74.8455 -94.0814 54.4313 -48.1558 23.575 -28.6732 97.7773 -1.80848 GPRESSAVG: 249720 22.9399 75.7265 -98.1778 54.269 -48.6228 27.5096 -45.9212 75.511 1.57073 TIMING: 249720 CPU: 791.598, 0.0030925/step Wall: 791.598, 0.00309249/step, 0.214997 hours remaining, 237.304688 MB of memory in use. ENERGY: 249720 3989.3582 20440.6583 14699.2128 247.1482 -202854.0013 2802.4866 110.8418 0.0000 52197.3929 -108366.9025 299.9791 -160564.2954 -107997.1446 299.4788 24.3628 48.7095 764652.8713 -8.3455 -8.0374 PRESSURE: 249760 218.624 86.2045 145.496 29.0363 -209.206 113.21 228.03 82.1106 35.5116 GPRESSURE: 249760 210.277 112.547 195.878 96.7151 -108.909 196.54 31.6172 28.3773 18.8191 PRESSAVG: 249760 101.485 60.6783 -139.947 10.7136 -1.93597 -1.14441 -50.4976 4.08554 8.70858 GPRESSAVG: 249760 98.2702 63.1063 -135.125 24.8197 1.47978 -1.73439 -36.6885 15.1796 8.37924 TIMING: 249760 CPU: 791.723, 0.00310515/step Wall: 791.723, 0.00310515/step, 0.215843 hours remaining, 237.304688 MB of memory in use. ENERGY: 249760 4004.2289 20624.9954 14746.4773 238.6833 -202973.0120 2899.3241 110.0326 0.0000 51978.9550 -108370.3153 298.7238 -160349.2704 -108011.0952 299.1106 14.9766 40.0623 764844.2459 36.0859 36.0431 PRESSURE: 249800 29.4993 31.0093 -118.716 -60.2639 -46.6238 122.665 -97.437 45.7106 -130.198 GPRESSURE: 249800 14.0938 -13.8283 -62.0473 -68.1434 -81.9997 148.358 -2.7243 32.1533 0.641992 PRESSAVG: 249800 44.0307 51.8803 -17.5867 -20.2506 -174.047 203.636 33.0767 144.045 0.893372 GPRESSAVG: 249800 42.487 51.4759 -16.6005 -35.632 -180.11 204.068 34.1574 149.622 7.37505 TIMING: 249800 CPU: 791.847, 0.00309908/step Wall: 791.847, 0.00309908/step, 0.215386 hours remaining, 237.304688 MB of memory in use. ENERGY: 249800 4039.8139 20476.1247 14667.8618 233.6413 -203067.7426 3055.3409 113.1263 0.0000 52176.4260 -108305.4077 299.8586 -160481.8337 -107941.5866 299.0909 -49.1077 -22.4213 766180.7665 -43.0410 -43.4160 PRESSURE: 249840 104.146 62.6536 252.56 -6.51279 304.28 107.851 159.586 15.3518 92.842 GPRESSURE: 249840 97.6503 19.7873 166.029 56.7058 417.135 96.148 -6.33259 -92.0965 73.7263 PRESSAVG: 249840 53.6463 57.4509 0.219662 -26.5077 -63.4264 8.54695 -37.6303 -72.8811 -28.9581 GPRESSAVG: 249840 55.0957 57.9262 -10.9592 -16.6924 -56.9765 -5.00856 -43.0561 -75.5295 -35.2476 TIMING: 249840 CPU: 791.97, 0.0030947/step Wall: 791.97, 0.0030947/step, 0.215047 hours remaining, 237.304688 MB of memory in use. ENERGY: 249840 3986.1171 20545.8866 14630.6218 242.7555 -203137.2618 3057.7363 113.5937 0.0000 52204.5426 -108356.0083 300.0202 -160560.5509 -107987.9668 299.3496 167.0896 196.1705 764721.9567 -12.9127 -12.3762 PRESSURE: 249880 34.0121 66.45 13.8684 24.7856 139.646 105.826 -113.198 45.8151 240.058 GPRESSURE: 249880 58.3644 20.4868 111.281 85.1842 179.628 178.714 -200.038 -5.45159 258.736 PRESSAVG: 249880 -84.0849 8.30347 83.3568 -45.4312 166.267 104.416 -39.0828 25.6584 35.1386 GPRESSAVG: 249880 -82.5434 8.51097 100.455 -52.8609 159.973 119.237 -36.5209 21.507 39.6597 TIMING: 249880 CPU: 792.095, 0.00312761/step Wall: 792.095, 0.0031276/step, 0.217299 hours remaining, 237.304688 MB of memory in use. ENERGY: 249880 3964.1725 20564.3375 14621.4616 260.1230 -203331.8147 2948.1779 116.1464 0.0000 52514.6106 -108342.7852 301.8022 -160857.3958 -107983.4729 299.6904 137.9052 165.5762 764162.6138 39.1071 39.0296 PRESSURE: 249920 -128.829 -21.6497 136.427 -31.8213 7.44085 65.5647 6.58161 -10.8112 -69.7992 GPRESSURE: 249920 -88.9462 17.1404 181.603 13.7419 0.59987 50.811 27.2646 37.7033 -31.4156 PRESSAVG: 249920 -51.6081 44.603 138.49 12.8716 64.7966 85.2423 13.7807 22.9391 -38.4023 GPRESSAVG: 249920 -49.2615 41.4395 143.492 15.7112 69.1994 80.8002 14.5118 31.3111 -44.6906 TIMING: 249920 CPU: 792.219, 0.00307987/step Wall: 792.219, 0.00307987/step, 0.213948 hours remaining, 237.304688 MB of memory in use. ENERGY: 249920 4042.0034 20608.0773 14646.7214 255.8141 -202947.2180 2845.4065 120.4235 0.0000 51932.8665 -108495.9052 298.4589 -160428.7718 -108141.7289 299.2341 -63.7290 -39.9206 766022.9694 -8.4046 -8.2509 PRESSURE: 249960 -75.3976 -77.982 -15.2697 0.0272091 -125.037 72.996 -73.5726 49.0246 189.199 GPRESSURE: 249960 -108.321 -56.7599 28.8947 -128.175 -115.689 -11.5742 -51.6841 62.157 293.338 PRESSAVG: 249960 -20.5874 -3.4097 130.82 35.1219 -3.3891 94.6938 22.95 44.6125 32.8469 GPRESSAVG: 249960 -22.4477 -3.26634 124.391 36.8556 -8.50251 91.5064 14.0486 38.5998 40.1768 TIMING: 249960 CPU: 792.343, 0.00309855/step Wall: 792.343, 0.00309855/step, 0.215212 hours remaining, 237.304688 MB of memory in use. ENERGY: 249960 4053.0649 20578.2965 14725.9749 249.3951 -202992.5893 2870.2621 113.2898 0.0000 51916.5654 -108485.7405 298.3652 -160402.3059 -108130.1416 298.8600 -3.7451 23.1092 765585.8563 2.9568 3.0755 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: 250000 -133.35 -157.592 51.0755 -51.9677 190.001 3.98792 62.743 -32.459 168.689 GPRESSURE: 250000 -127.103 -88.4935 -70.7224 25.9607 149.769 63.2475 107.471 -18.3505 284.825 PRESSAVG: 250000 -48.4258 -146.695 74.8589 -42.0794 57.0576 -12.7195 42.464 -37.4689 48.5218 GPRESSAVG: 250000 -50.629 -140.995 72.4091 -43.1686 64.6813 -15.7156 42.143 -37.204 42.4381 TIMING: 250000 CPU: 792.537, 0.00487081/step Wall: 792.537, 0.00487081/step, 0.338251 hours remaining, 237.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 3992.5932 20643.3718 14713.0973 251.4410 -202947.4258 2765.8036 104.2313 0.0000 51927.5493 -108549.3382 298.4283 -160476.8876 -108180.1720 298.5546 75.1131 102.4973 764182.6263 19.0512 18.8302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 PRESSURE: 250040 261.59 188.345 -239.81 283.149 9.25691 -34.9485 -133.117 -22.7128 -232.657 GPRESSURE: 250040 305.602 135.852 -217.382 195.307 10.3947 37.6276 -78.4892 -71.8538 -194.513 PRESSAVG: 250040 22.6156 -38.3951 -37.3992 61.1889 89.5592 -13.6927 29.9651 -27.1271 -14.3467 GPRESSAVG: 250040 24.2776 -52.7873 -38.4063 71.3409 85.3765 -7.03923 50.3486 -20.3188 -13.4337 TIMING: 250040 CPU: 792.67, 0.00330778/step Wall: 792.67, 0.00330778/step, 0.22967 hours remaining, 237.304688 MB of memory in use. ENERGY: 250040 4041.6617 20507.7724 14768.3970 238.1359 -203108.8950 2951.6570 114.0833 0.0000 51983.0291 -108504.1587 298.7472 -160487.1878 -108140.1376 299.2632 12.7298 40.4945 762775.1169 32.6094 32.0735 PRESSURE: 250080 381.917 92.7189 -130.948 106.404 173.657 -124.722 -1.63024 -84.2845 -98.9967 GPRESSURE: 250080 414.855 97.5818 -180.633 81.6061 196.239 -139.16 32.3114 -60.6614 -100.066 PRESSAVG: 250080 -18.5721 -55.2482 -241.59 -5.71197 -32.5428 -62.7251 -118.196 -40.613 -7.3068 GPRESSAVG: 250080 -16.6829 -43.385 -244.723 -16.5289 -32.6408 -63.6447 -129.67 -43.9069 -11.3233 TIMING: 250080 CPU: 792.795, 0.0031425/step Wall: 792.795, 0.0031425/step, 0.218159 hours remaining, 237.304688 MB of memory in use. ENERGY: 250080 4051.1520 20528.5092 14684.3955 234.4095 -203149.7664 3039.3365 98.0965 0.0000 52067.5315 -108446.3356 299.2328 -160513.8671 -108087.0555 299.1390 152.1924 170.3426 762970.2855 -19.4739 -20.2157 PRESSURE: 250120 21.4364 -135.421 7.86979 -157.67 87.0726 46.9111 129.75 59.9306 46.4033 GPRESSURE: 250120 137.694 -176.858 -76.5813 -170.807 111.985 -2.42261 98.4015 71.0798 9.17362 PRESSAVG: 250120 117.197 -37.2517 -144.281 -35.9027 -46.5466 -146.086 -18.9392 -127.426 -9.30837 GPRESSAVG: 250120 118.71 -49.746 -144.932 -25.8355 -46.7232 -153.793 -24.8552 -134.378 -9.6738 TIMING: 250120 CPU: 792.921, 0.00312862/step Wall: 792.921, 0.00312862/step, 0.217161 hours remaining, 237.304688 MB of memory in use. ENERGY: 250120 3986.4359 20468.0241 14681.9636 249.0688 -202912.5790 2877.1832 110.7208 0.0000 52037.8429 -108501.3397 299.0622 -160539.1825 -108132.2638 299.1412 51.6374 86.2843 764129.5044 20.4474 20.7709 PRESSURE: 250160 -338.082 -16.1027 116.55 -76.0261 117.994 -120.413 219.327 -52.3207 66.6132 GPRESSURE: 250160 -297.389 -15.8631 75.6329 3.63126 116.871 -187.184 290.642 -49.6147 103.734 PRESSAVG: 250160 -31.6763 53.7915 -52.8908 16.3024 2.30246 -78.0052 61.1531 -33.9038 -32.2842 GPRESSAVG: 250160 -38.7232 66.315 -51.9444 4.18351 4.02056 -64.4115 69.5075 -35.3456 -26.0921 TIMING: 250160 CPU: 793.044, 0.00309478/step Wall: 793.044, 0.00309478/step, 0.214778 hours remaining, 237.304688 MB of memory in use. ENERGY: 250160 4059.6972 20497.6956 14732.6325 246.2085 -203077.6984 2989.4088 114.1756 0.0000 51899.5002 -108538.3800 298.2671 -160437.8802 -108184.9381 299.3050 -51.1582 -25.5944 764825.5046 -20.5527 -20.2649 PRESSURE: 250200 -158.085 153.692 75.8388 75.0709 -193.9 -103.086 118.418 -69.5673 59.9863 GPRESSURE: 250200 -84.027 255.858 6.79754 51.0689 -195.592 -99.8395 225.629 -149.407 45.9524 PRESSAVG: 250200 50.3372 7.65593 41.5928 -68.8437 -12.6416 -146.818 113.679 -97.7649 -58.3075 GPRESSAVG: 250200 54.2663 7.29983 36.2958 -55.6796 -17.9396 -146.552 114.954 -90.5664 -57.1076 TIMING: 250200 CPU: 793.167, 0.00307102/step Wall: 793.167, 0.00307102/step, 0.213095 hours remaining, 237.304688 MB of memory in use. ENERGY: 250200 3963.0397 20470.5119 14641.9743 237.6095 -202993.6810 2895.6110 116.8938 0.0000 52010.6837 -108657.3573 298.9061 -160668.0409 -108295.9922 299.4153 -97.3330 -77.8890 765325.6768 -6.8706 -6.9270 PRESSURE: 250240 115.033 30.1783 57.6184 16.1069 -126.055 -225.605 -13.8113 -182.709 -61.9451 GPRESSURE: 250240 82.845 -94.7867 136.646 11.5109 -14.5644 -294.72 -18.9628 -60.6327 -56.814 PRESSAVG: 250240 -7.45099 77.4561 -48.0767 27.0798 20.525 -89.4805 -59.8547 -52.8396 23.7833 GPRESSAVG: 250240 -9.41557 86.6747 -42.1485 10.3521 23.7194 -86.7829 -60.5978 -65.1353 24.5968 TIMING: 250240 CPU: 793.291, 0.00309078/step Wall: 793.291, 0.00309077/step, 0.214431 hours remaining, 237.308594 MB of memory in use. ENERGY: 250240 4021.6456 20452.6835 14631.5611 257.6458 -202921.6475 2732.2844 110.5226 0.0000 52085.2091 -108630.0954 299.3344 -160715.3045 -108270.2553 298.8178 -24.3225 3.8222 765031.0643 12.2858 12.9669 PRESSURE: 250280 -38.8809 -344.611 -96.6009 -320.19 32.4578 4.89744 -162.95 77.1999 -363.556 GPRESSURE: 250280 -13.7273 -296.106 -149.7 -117.098 28.01 -30.583 -108.61 150.002 -315.538 PRESSAVG: 250280 -66.0991 -78.9054 76.8155 -73.7512 -1.57463 -148.812 7.13606 -89.3888 17.7747 GPRESSAVG: 250280 -67.8443 -81.3609 75.5711 -66.9195 1.47931 -161.938 -2.45698 -74.9871 16.4421 TIMING: 250280 CPU: 793.414, 0.00309045/step Wall: 793.414, 0.00309046/step, 0.214375 hours remaining, 237.308594 MB of memory in use. ENERGY: 250280 3978.2838 20650.4541 14594.9414 250.3382 -202923.7361 2873.6425 110.6096 0.0000 51813.3927 -108652.0740 297.7723 -160465.4667 -108299.6577 298.9993 -123.3264 -100.4183 764683.3259 -16.6330 -16.6410 PRESSURE: 250320 -363.636 -82.763 111.424 -58.0176 -382.263 -56.3781 57.8617 -96.1887 -2.62517 GPRESSURE: 250320 -402.745 -158.048 177.941 -156.982 -259.634 -171.624 88.3323 -79.0532 -12.2006 PRESSAVG: 250320 -79.9858 -61.1607 18.0916 -33.0885 -36.6284 -114.296 -47.9362 -85.7055 -48.2574 GPRESSAVG: 250320 -78.9771 -71.4537 23.527 -41.4946 -39.8772 -113.049 -45.8136 -84.3188 -45.9231 TIMING: 250320 CPU: 793.538, 0.00308895/step Wall: 793.538, 0.00308895/step, 0.214236 hours remaining, 237.308594 MB of memory in use. ENERGY: 250320 3998.0360 20566.1999 14629.6000 263.3612 -202552.8432 2359.5425 108.5785 0.0000 51916.4115 -108711.1136 298.3643 -160627.5251 -108335.7416 298.4800 -249.5078 -224.8601 766290.1559 -54.9572 -54.9258 PRESSURE: 250360 -188.229 -31.6846 -141.191 -49.7303 -167.982 -13.7943 -147.078 -49.1716 -33.8946 GPRESSURE: 250360 -164.932 -100.812 -133.679 11.9235 -161.491 35.6988 -83.3524 -61.6724 23.0392 PRESSAVG: 250360 -54.3401 -31.2694 82.6371 -28.744 -59.9252 47.269 62.858 0.523889 -70.7913 GPRESSAVG: 250360 -65.0128 -27.209 80.044 -20.6581 -47.4685 49.4766 63.6994 -5.73555 -71.8316 TIMING: 250360 CPU: 793.663, 0.0031352/step Wall: 793.663, 0.0031352/step, 0.217409 hours remaining, 237.308594 MB of memory in use. ENERGY: 250360 4062.2116 20561.5647 14689.0492 257.2815 -202665.1708 2545.2437 117.3872 0.0000 51748.6065 -108683.8264 297.4000 -160432.4329 -108314.8710 297.6059 -130.0352 -101.1277 765856.0926 -61.6855 -61.4377 PRESSURE: 250400 45.6761 -82.5234 87.4368 -124.832 70.7177 -91.9547 90.526 -62.4003 347.974 GPRESSURE: 250400 72.7166 -158.771 120.519 -46.4866 139.143 -101.55 153.097 -48.6311 323.617 PRESSAVG: 250400 11.0905 48.9684 -3.44333 15.8442 17.1269 -12.3271 -13.0766 -19.6608 9.92283 GPRESSAVG: 250400 25.2377 43.3062 -9.47303 12.5238 4.66086 -10.6383 -5.48165 -25.2567 7.2154 TIMING: 250400 CPU: 793.786, 0.00307537/step Wall: 793.786, 0.00307537/step, 0.213226 hours remaining, 237.308594 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: 250400 3950.0356 20539.0657 14663.3227 248.5376 -202909.6928 2893.3151 111.0951 0.0000 51809.0178 -108695.3032 297.7471 -160504.3210 -108336.5704 297.7439 154.7893 178.4922 764330.3355 12.7134 12.3713 PRESSURE: 250440 -22.9812 -45.458 104.133 -103.65 19.9179 -119.104 88.9603 -74.5656 -389.217 GPRESSURE: 250440 -87.3376 21.5699 125.576 -54.4468 2.81919 -50.1017 -32.0443 9.61625 -238.108 PRESSAVG: 250440 -61.8732 80.5954 -13.8436 27.7541 -38.0489 -160.595 -18.5285 -122.281 36.457 GPRESSAVG: 250440 -74.239 85.2711 -8.57069 32.2257 -29.2011 -156.668 -23.2032 -121.411 39.8105 TIMING: 250440 CPU: 793.91, 0.00308292/step Wall: 793.91, 0.00308292/step, 0.213715 hours remaining, 237.308594 MB of memory in use. ENERGY: 250440 4029.6763 20545.1500 14728.9739 240.3756 -202792.0451 2587.3301 106.8846 0.0000 51900.4788 -108653.1757 298.2728 -160553.6545 -108284.1288 298.5362 -130.7601 -107.5421 764362.1891 -21.1550 -21.2099 PRESSURE: 250480 207.322 -4.53126 39.2808 -48.3883 -81.8117 7.21244 -16.5631 39.168 236.8 GPRESSURE: 250480 204.01 63.845 -2.84007 -84.4822 -18.1218 33.6565 58.4929 31.2708 252.359 PRESSAVG: 250480 -18.5351 45.9444 -53.0398 -9.38665 -64.7485 33.7843 -88.7872 74.9092 -6.38955 GPRESSAVG: 250480 1.68548 44.1984 -55.3949 -10.7523 -73.2569 26.2058 -86.0774 73.8959 -17.6415 TIMING: 250480 CPU: 794.033, 0.00309309/step Wall: 794.033, 0.00309309/step, 0.214385 hours remaining, 237.308594 MB of memory in use. ENERGY: 250480 4033.5815 20522.2766 14687.3052 247.2323 -203341.4578 3054.2942 113.9193 0.0000 52023.3121 -108659.5365 298.9787 -160682.8486 -108302.8827 298.3365 120.7700 146.0825 763320.7959 -29.8911 -29.7376 PRESSURE: 250520 182.824 -9.52579 39.4099 -19.3645 -254.174 -79.5834 -50.2882 -67.8223 95.6846 GPRESSURE: 250520 125.142 95.1871 20.2092 -39.8684 -170.703 -79.7919 25.5651 -146.729 151.641 PRESSAVG: 250520 118.442 62.7234 17.9478 41.0437 20.4944 -78.541 -55.6776 -58.0064 53.3714 GPRESSAVG: 250520 102.361 59.6941 22.5257 43.9039 31.7779 -81.7784 -55.1784 -53.0765 58.7827 TIMING: 250520 CPU: 794.157, 0.00309705/step Wall: 794.157, 0.00309705/step, 0.214626 hours remaining, 237.308594 MB of memory in use. ENERGY: 250520 3975.6307 20345.7695 14757.3626 243.0691 -203320.4279 2925.2416 113.9782 0.0000 52257.8552 -108701.5209 300.3266 -160959.3761 -108323.7083 299.1025 8.1115 35.3602 763786.5046 64.1027 64.3073 PRESSURE: 250560 124.149 67.2682 78.6682 74.3931 -181.901 110.526 60.6779 166.707 -389.852 GPRESSURE: 250560 182.47 -4.44604 92.6253 101.978 -108.771 144.323 24.1609 57.1671 -418.513 PRESSAVG: 250560 26.1315 -9.25007 54.3127 -13.9474 -55.8612 -58.7727 -14.1837 -26.9661 43.5686 GPRESSAVG: 250560 30.4787 -3.46216 48.5894 -24.8757 -61.105 -49.7011 -16.9483 -24.1565 45.17 TIMING: 250560 CPU: 794.281, 0.00308812/step Wall: 794.281, 0.00308812/step, 0.213972 hours remaining, 237.308594 MB of memory in use. ENERGY: 250560 4046.4277 20528.2678 14717.9588 237.0318 -203073.1741 2881.7981 122.3708 0.0000 51784.9782 -108754.3409 297.6090 -160539.3190 -108389.8214 298.4539 -149.2012 -114.9378 764486.1485 4.6129 4.8479 PRESSURE: 250600 233.931 -54.3102 63.9932 -46.2944 178.024 -5.67205 72.8935 55.8381 -245.494 GPRESSURE: 250600 249.207 49.6633 57.0223 -82.6235 140.187 -71.5218 119.561 101.457 -138.014 PRESSAVG: 250600 12.0391 -14.6719 -38.6681 -5.7412 2.1648 -62.4515 -31.2946 -15.5412 -20.1827 GPRESSAVG: 250600 7.9291 -10.4974 -25.6995 -1.72328 3.66524 -63.9482 -28.0954 -26.2631 -18.799 TIMING: 250600 CPU: 794.404, 0.00307051/step Wall: 794.404, 0.00307051/step, 0.212718 hours remaining, 237.308594 MB of memory in use. ENERGY: 250600 3988.7990 20410.7636 14715.4612 257.4838 -203115.2072 2980.8221 110.8693 0.0000 51755.2562 -108895.7520 297.4382 -160651.0081 -108533.7115 298.6728 55.4869 83.7935 763849.9082 -1.9929 -2.4015 PRESSURE: 250640 227.794 -13.2747 -175.957 6.6547 331.658 -265.107 -195.457 -158.65 2.4722 GPRESSURE: 250640 288.089 -30.0744 -90.691 20.7711 312.441 -243.357 -113.122 -107.773 37.5325 PRESSAVG: 250640 -61.0075 -77.0232 -19.7542 -58.9907 -77.9101 -20.6683 -16.2721 66.4936 11.9924 GPRESSAVG: 250640 -50.4622 -79.0442 -28.5592 -62.4548 -80.8699 -27.457 -17.7455 78.0033 7.31019 TIMING: 250640 CPU: 794.528, 0.0031004/step Wall: 794.528, 0.00310039/step, 0.214754 hours remaining, 237.316406 MB of memory in use. ENERGY: 250640 4018.0075 20442.0598 14741.3025 247.8776 -203515.6417 3174.2623 107.2542 0.0000 51919.9363 -108864.9415 298.3846 -160784.8778 -108511.2536 298.1938 187.3082 212.6877 764319.1997 -42.3084 -41.3406 PRESSURE: 250680 227.47 20.881 122.704 37.2663 222.356 -334.779 111.655 -194.983 11.9286 GPRESSURE: 250680 184.6 -1.40629 76.3889 -0.282135 242.229 -476.942 113.074 -101.658 124.105 PRESSAVG: 250680 89.2699 16.859 -6.64789 31.8539 88.5041 -115.636 -32.8031 13.9792 -32.8447 GPRESSAVG: 250680 81.369 15.0503 -10.4249 38.2452 92.7478 -121.084 -24.0117 18.8728 -29.8424 TIMING: 250680 CPU: 794.651, 0.0030855/step Wall: 794.651, 0.0030855/step, 0.213688 hours remaining, 237.316406 MB of memory in use. ENERGY: 250680 4029.1064 20622.7809 14794.7609 244.0895 -203271.6584 2735.3552 109.7746 0.0000 51827.5664 -108908.2245 297.8537 -160735.7909 -108547.9499 297.8528 153.9182 183.6446 765404.4026 48.3098 48.0915 PRESSURE: 250720 -239.536 146.747 146.846 114.647 -114.346 -96.5537 100.188 26.9988 -220.353 GPRESSURE: 250720 -210.899 73.8736 76.5751 103.04 -54.4833 -72.1762 36.9491 -10.5737 -220.348 PRESSAVG: 250720 21.4564 74.869 72.3271 68.511 21.198 -102.538 42.569 30.7786 -39.8463 GPRESSAVG: 250720 27.7021 68.6991 66.1149 75.2461 13.1923 -98.052 33.7429 20.1609 -38.8219 TIMING: 250720 CPU: 794.774, 0.00307872/step Wall: 794.774, 0.00307872/step, 0.213185 hours remaining, 237.316406 MB of memory in use. ENERGY: 250720 4020.3103 20392.9377 14722.8066 261.1830 -203126.9517 2709.7804 118.7374 0.0000 51894.9525 -109006.2439 298.2410 -160901.1964 -108643.7454 297.3787 -191.4115 -161.9101 765648.7544 0.9360 0.6908 PRESSURE: 250760 -410.754 59.6637 -71.312 11.5678 -76.6935 -121.506 -104.531 15.1421 -304.254 GPRESSURE: 250760 -304.207 135.332 -64.1216 18.536 -100.527 -235.143 -34.2904 -75.246 -317.542 PRESSAVG: 250760 -108.028 1.01662 45.4785 -38.443 -38.1801 -133.965 2.91438 -8.98132 67.1048 GPRESSAVG: 250760 -108.218 4.74807 49.9277 -37.5561 -34.378 -127.165 4.0417 -17.7633 62.1575 TIMING: 250760 CPU: 794.899, 0.00311054/step Wall: 794.899, 0.00311054/step, 0.215353 hours remaining, 237.316406 MB of memory in use. ENERGY: 250760 3993.1798 20369.3359 14765.3004 234.0949 -203074.0357 2721.4038 115.3522 0.0000 51843.9589 -109031.4099 297.9479 -160875.3688 -108670.2492 296.9093 -263.9003 -240.7587 765665.1572 -26.3679 -26.8127 PRESSURE: 250800 -117.068 -35.2536 227.065 -98.9048 13.1879 -71.0272 152.696 -92.2009 -208.998 GPRESSURE: 250800 -125.314 -3.87987 53.3567 -150.239 118.947 -3.2908 341.444 -41.3362 -216.591 PRESSAVG: 250800 -20.0844 35.3275 77.3985 -13.6445 114.968 -22.7127 19.2246 51.8168 -32.6706 GPRESSAVG: 250800 -25.5599 28.3619 82.1544 -17.3957 116.774 -28.399 17.0344 64.504 -29.6107 TIMING: 250800 CPU: 795.022, 0.00308224/step Wall: 795.022, 0.00308224/step, 0.21336 hours remaining, 237.316406 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: 250800 4032.4743 20510.8994 14684.6890 233.4264 -203399.2102 3079.5609 109.8859 0.0000 51635.8066 -109112.4677 296.7517 -160748.2743 -108757.8850 297.7832 -104.2925 -74.3192 766491.5432 20.7376 20.5343 PRESSURE: 250840 -86.1162 6.79281 133.235 -10.1894 88.4401 295.795 58.4252 186.16 255.491 GPRESSURE: 250840 46.045 89.0732 190.535 -53.33 93.0565 224.677 7.41257 69.5605 216.381 PRESSAVG: 250840 4.71799 34.0202 78.089 -10.5209 -32.4031 41.6525 -4.50261 -31.4981 18.9792 GPRESSAVG: 250840 3.42429 39.853 84.2117 -20.5879 -29.219 48.3436 -7.44354 -33.8826 17.9629 TIMING: 250840 CPU: 795.145, 0.00306707/step Wall: 795.145, 0.00306707/step, 0.212275 hours remaining, 237.316406 MB of memory in use. ENERGY: 250840 3988.7615 20389.9120 14730.7790 262.1488 -203264.7564 3048.3365 116.9395 0.0000 51648.6142 -109079.2649 296.8253 -160727.8791 -108731.6291 297.2758 85.9382 118.4941 764964.8251 -2.9020 -2.6106 PRESSURE: 250880 8.32605 157.714 96.1139 158.17 -300.252 107.719 38.324 -38.9287 99.8652 GPRESSURE: 250880 18.3322 109.911 3.30563 111.173 -272.907 176.525 32.8905 42.338 125.699 PRESSAVG: 250880 -45.0387 -24.7138 122.213 -28.2612 -83.5873 68.0764 56.2828 -71.3049 9.12555 GPRESSAVG: 250880 -47.0623 -19.6205 119.725 -16.5299 -87.1461 66.9898 46.5551 -73.0346 13.8678 TIMING: 250880 CPU: 795.269, 0.00309912/step Wall: 795.269, 0.00309912/step, 0.214459 hours remaining, 237.316406 MB of memory in use. ENERGY: 250880 4014.0297 20424.9506 14703.9490 249.5961 -203473.5986 3020.4403 111.4230 0.0000 52031.2737 -108917.9362 299.0244 -160949.2099 -108553.3184 298.0088 -64.0202 -42.9585 765918.3814 -39.8335 -40.1135 PRESSURE: 250920 -106.418 68.6778 -52.6053 70.3037 -159.428 209.606 -39.3786 113.377 -310.372 GPRESSURE: 250920 -23.4532 30.8521 -81.1857 112.801 -131.649 215.487 34.3859 142.443 -347.649 PRESSAVG: 250920 -26.0638 -27.8971 10.9571 -25.8784 24.4183 76.8982 -23.1895 -56.7674 -25.8503 GPRESSAVG: 250920 -16.0325 -38.1208 9.31942 -29.234 23.4316 72.3381 -14.6209 -56.2284 -36.5019 TIMING: 250920 CPU: 795.392, 0.00308365/step Wall: 795.392, 0.00308365/step, 0.213354 hours remaining, 237.316406 MB of memory in use. ENERGY: 250920 4033.7417 20404.4131 14748.9021 248.4587 -203597.5137 3097.6312 105.2115 0.0000 51957.4267 -109001.7288 298.6000 -160959.1555 -108641.6555 297.9068 -192.0728 -167.5835 766897.8799 -9.1653 -9.7009 PRESSURE: 250960 187.364 49.7557 62.556 10.1855 -2.61692 -203.193 168.689 -221.022 369.419 GPRESSURE: 250960 129.631 147.417 28.5972 -24.5899 101.786 -122.952 5.50669 -203.493 400.422 PRESSAVG: 250960 36.3835 -0.468384 -65.8012 -19.3042 14.3464 -57.5223 3.94184 -99.8075 -29.1153 GPRESSAVG: 250960 28.8515 5.15968 -63.8992 -22.9267 19.045 -51.7277 3.25383 -105.995 -26.0061 TIMING: 250960 CPU: 795.516, 0.0031084/step Wall: 795.516, 0.0031084/step, 0.215032 hours remaining, 237.316406 MB of memory in use. ENERGY: 250960 3909.6890 20489.9955 14674.1710 232.2327 -203103.7534 3105.3821 108.8777 0.0000 51737.4070 -108845.9982 297.3356 -160583.4052 -108489.7234 297.7951 184.7221 210.6128 766930.7291 7.2049 7.2968 WRITING VELOCITIES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 251000 WRITING COORDINATES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART COORDINATES PRESSURE: 251000 -1.8058 98.9241 -42.3709 23.4609 79.133 -189.443 46.9492 -232.448 384.72 GPRESSURE: 251000 141.328 151.157 -14.3486 -8.13009 107.602 -116.488 79.0169 -232.438 305.004 PRESSAVG: 251000 -83.9528 75.7674 -59.558 14.3772 67.3398 -69.9884 47.6203 -98.7741 49.5073 GPRESSAVG: 251000 -79.92 83.183 -71.4064 22.7959 65.1387 -69.0498 51.964 -94.5724 49.7117 TIMING: 251000 CPU: 795.711, 0.00486846/step Wall: 795.711, 0.00486846/step, 0.336735 hours remaining, 237.316406 MB of memory in use. ENERGY: 251000 4002.9139 20324.7206 14694.5632 242.9302 -203377.9647 3153.5414 122.3020 0.0000 51991.3745 -108845.6188 298.7951 -160836.9933 -108485.9388 298.5260 154.0156 184.6450 767128.3589 10.9647 11.6434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 251000 PRESSURE: 251040 18.7802 207.058 -234.855 149.281 -36.9659 -4.43191 -175.783 -54.4312 -53.1165 GPRESSURE: 251040 63.1224 158.649 -217.878 110.957 33.08 70.645 -153.122 -10.1114 -91.2304 PRESSAVG: 251040 26.4228 36.9809 -126.846 -30.6693 101.438 48.9064 -54.773 4.15807 50.4217 GPRESSAVG: 251040 27.0093 32.0417 -117.394 -36.098 95.7391 39.3953 -59.1764 15.0106 54.3314 TIMING: 251040 CPU: 795.856, 0.00361422/step Wall: 795.856, 0.00361422/step, 0.249944 hours remaining, 237.316406 MB of memory in use. ENERGY: 251040 3961.5299 20537.8948 14773.0015 248.8358 -203216.9981 2958.9888 126.9296 0.0000 51806.1777 -108803.6400 297.7308 -160609.8177 -108439.2420 298.4229 -23.7674 1.6573 766868.9415 59.4274 59.0266 PRESSURE: 251080 40.8801 39.6709 -29.4492 -5.22148 191.69 39.8099 -50.4206 -10.8512 272.205 GPRESSURE: 251080 78.3147 35.7318 -120.896 80.3224 241.8 75.3327 -45.7088 -5.95842 262.106 PRESSAVG: 251080 -84.3693 39.6333 -40.907 -6.12011 0.505762 109.972 -22.7695 51.5813 17.2749 GPRESSAVG: 251080 -86.6529 39.7077 -50.9259 -5.65975 1.70403 112.164 -21.0363 52.2513 17.2683 TIMING: 251080 CPU: 795.979, 0.00309604/step Wall: 795.979, 0.00309604/step, 0.214074 hours remaining, 237.316406 MB of memory in use. ENERGY: 251080 3908.1598 20403.4012 14734.5700 268.7735 -203432.3610 3336.9392 116.1446 0.0000 51864.2406 -108800.1320 298.0645 -160664.3726 -108441.4475 298.3193 168.2582 194.0735 764967.9431 -22.1962 -22.5602 PRESSURE: 251120 134.36 87.4714 209.179 48.321 -341.915 -39.6823 148.207 -22.3856 355.927 GPRESSURE: 251120 155.977 155.126 208.329 -65.4401 -261.911 35.3645 163.044 8.91857 323.826 PRESSAVG: 251120 -52.584 23.5185 37.215 -13.1718 -60.644 -62.7223 -16.702 -83.1938 -57.0199 GPRESSAVG: 251120 -59.4166 22.264 52.0381 -20.5043 -57.8193 -60.9391 -17.3488 -84.711 -54.4114 TIMING: 251120 CPU: 796.104, 0.00311288/step Wall: 796.104, 0.00311288/step, 0.215204 hours remaining, 237.316406 MB of memory in use. ENERGY: 251120 3942.4361 20699.9913 14737.9840 252.7991 -203074.8677 3072.8322 107.8149 0.0000 51596.6024 -108664.4076 296.5264 -160261.0100 -108311.3417 298.2995 49.4575 72.6307 766359.4077 -56.7493 -57.2158 PRESSURE: 251160 -1.93632 -23.8023 -119.661 -56.5942 -162.314 -21.9239 -165.327 53.9489 -10.2275 GPRESSURE: 251160 -17.1415 16.8878 -31.8014 67.2901 -95.9724 54.5842 -279.428 64.6901 9.67901 PRESSAVG: 251160 15.6233 33.623 4.63127 0.296037 -92.3603 -28.7278 -52.8627 31.5272 -0.457684 GPRESSAVG: 251160 13.8492 29.1146 4.757 13.6651 -91.6294 -18.3206 -53.5738 22.7764 1.01238 TIMING: 251160 CPU: 796.228, 0.0030985/step Wall: 796.228, 0.0030985/step, 0.214175 hours remaining, 237.316406 MB of memory in use. ENERGY: 251160 3973.0294 20319.2464 14741.2194 250.9197 -202950.9526 2987.4965 108.2109 0.0000 51909.9372 -108660.8930 298.3271 -160570.8302 -108283.4013 297.9189 -58.1592 -34.4783 766642.9077 -25.7316 -25.5893 PRESSURE: 251200 -399.713 -0.78319 -188.344 2.24075 24.6444 10.7385 -166.965 123.342 60.1984 GPRESSURE: 251200 -344.587 -87.1138 -150.021 -33.3595 38.4157 42.3323 -99.3997 49.8707 57.1414 PRESSAVG: 251200 -52.1512 96.3335 -109.43 85.6121 144.434 -51.6257 -117.109 48.4069 14.1132 GPRESSAVG: 251200 -42.5868 92.917 -115.386 76.8577 139.334 -67.0062 -110.445 49.05 11.3448 TIMING: 251200 CPU: 796.351, 0.00308817/step Wall: 796.351, 0.00308817/step, 0.213427 hours remaining, 237.316406 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: 251200 3910.5459 20467.5972 14761.3086 255.1714 -203154.3377 3012.6590 122.3836 0.0000 52004.7085 -108619.9635 298.8718 -160624.6720 -108251.5046 298.2592 -104.9569 -83.0101 766858.0029 35.4653 36.0307 PRESSURE: 251240 -187.026 -111.367 -184.952 -135.044 -231.253 -12.9786 -115.837 74.4215 -105.535 GPRESSURE: 251240 -158.85 -44.3756 -161.076 -124.826 -181.66 8.81267 -120.876 83.9613 -105.736 PRESSAVG: 251240 -117.629 38.569 -53.953 25.0244 42.1826 -94.8535 -0.839046 11.7695 8.02096 GPRESSAVG: 251240 -121.447 47.2619 -61.0851 26.389 47.5009 -87.2882 -8.39248 18.833 5.71152 TIMING: 251240 CPU: 796.475, 0.00308548/step Wall: 796.475, 0.00308548/step, 0.213206 hours remaining, 237.316406 MB of memory in use. ENERGY: 251240 3945.3962 20503.5864 14734.1996 255.9366 -203363.9175 3322.3658 112.5366 0.0000 51935.8063 -108554.0902 298.4758 -160489.8964 -108193.6823 298.4235 -174.6049 -148.7485 767045.3393 -22.4752 -22.7448 PRESSURE: 251280 52.0453 41.2027 -59.5052 -4.13171 248.613 -171.442 39.2494 -127.56 -528.39 GPRESSURE: 251280 93.8382 19.1795 80.179 6.67281 301.757 -117.256 70.331 -105.482 -538.325 PRESSAVG: 251280 42.0872 -25.4738 -91.4204 -57.4611 0.0252108 -118.148 -10.9504 -65.3509 -9.33261 GPRESSAVG: 251280 47.0154 -28.0955 -87.2329 -50.6477 -6.85062 -130.164 -9.78281 -66.1215 -6.91772 TIMING: 251280 CPU: 796.598, 0.00307838/step Wall: 796.598, 0.00307838/step, 0.212682 hours remaining, 237.316406 MB of memory in use. ENERGY: 251280 4007.5309 20383.9192 14719.6463 243.6027 -203102.3327 3138.4422 113.5158 0.0000 51978.7483 -108516.9271 298.7226 -160495.6754 -108146.6526 298.7191 -75.9104 -47.5766 766389.1923 10.9266 11.0824 PRESSURE: 251320 150.304 -79.672 -115.085 -101.333 100.433 54.6674 -45.5161 37.539 323.126 GPRESSURE: 251320 158.053 -66.3335 -87.1592 -179.092 63.5171 67.5266 -37.5428 57.7088 421.663 PRESSAVG: 251320 -52.0672 0.608192 -177.172 -30.7498 188.151 -15.9043 -81.6135 7.48356 -34.5868 GPRESSAVG: 251320 -60.7292 -2.40373 -174.361 -36.2184 193.812 -4.50026 -87.8639 8.62849 -31.2386 TIMING: 251320 CPU: 796.722, 0.00309699/step Wall: 796.722, 0.00309699/step, 0.213933 hours remaining, 237.316406 MB of memory in use. ENERGY: 251320 3945.7195 20390.1635 14688.1261 262.4229 -202810.0773 3149.7585 113.9533 0.0000 51803.8566 -108456.0768 297.7175 -160259.9334 -108105.2521 298.5650 191.2875 214.4108 766811.6396 33.8323 33.9480 PRESSURE: 251360 -175.697 -141.624 17.5541 -143.083 -116.874 -175.239 1.62038 -191.95 48.8628 GPRESSURE: 251360 -155.517 -30.995 93.2262 -27.9217 -81.1215 -142.562 -25.3722 -265.146 92.1744 PRESSAVG: 251360 -50.6683 12.4394 -36.322 1.58891 83.8457 12.6869 -13.5652 -12.6413 -0.491837 GPRESSAVG: 251360 -47.9557 14.5778 -33.7244 0.631283 80.6712 1.74939 -10.165 -22.2718 0.435145 TIMING: 251360 CPU: 796.846, 0.00309226/step Wall: 796.846, 0.00309227/step, 0.213572 hours remaining, 237.316406 MB of memory in use. ENERGY: 251360 3985.8175 20661.4812 14671.9553 229.2642 -202927.3240 3080.8147 110.1020 0.0000 51717.1411 -108470.7481 297.2191 -160187.8892 -108126.4926 298.0511 -81.2361 -48.1548 766887.6840 10.8952 11.0502 PRESSURE: 251400 -96.0506 55.1951 -39.4522 72.1362 162.806 85.7342 -127.084 124.001 -209.216 GPRESSURE: 251400 -49.1817 122.495 49.6943 -38.6207 158.852 10.4456 -205.828 206.654 -168.824 PRESSAVG: 251400 -57.5256 -83.8623 17.2511 -79.4591 110.302 -39.1044 -35.881 -32.121 -34.0669 GPRESSAVG: 251400 -60.254 -82.3632 11.7023 -76.0591 114.683 -26.9835 -25.8339 -24.0345 -36.882 TIMING: 251400 CPU: 796.969, 0.00309717/step Wall: 796.969, 0.00309716/step, 0.213876 hours remaining, 237.316406 MB of memory in use. ENERGY: 251400 3985.6101 20335.2564 14753.9353 265.6178 -203271.5657 3339.2465 112.0759 0.0000 51885.8129 -108594.0108 298.1885 -160479.8237 -108228.1645 298.5642 -47.4867 -19.7179 765560.5538 6.2366 5.8488 PRESSURE: 251440 -395.575 -47.3371 -45.4433 2.2761 97.7854 -105.997 -102.829 -141.582 -307.148 GPRESSURE: 251440 -347.014 -17.6454 -32.4194 10.6277 100.018 -74.0831 -126.221 -145.475 -286.993 PRESSAVG: 251440 88.5312 22.0645 114.886 60.3333 -68.8861 25.59 40.9536 36.1885 59.9737 GPRESSAVG: 251440 90.943 11.1512 115.113 64.9058 -70.3323 15.9704 32.0884 35.2821 59.8952 TIMING: 251440 CPU: 797.094, 0.00310169/step Wall: 797.094, 0.00310169/step, 0.214155 hours remaining, 237.316406 MB of memory in use. ENERGY: 251440 3908.1525 20520.1737 14748.7547 249.6950 -202891.5592 2853.2807 117.8751 0.0000 51968.3615 -108525.2660 298.6629 -160493.6275 -108163.2254 297.9280 -201.6461 -177.9960 766380.3687 26.5396 26.8353 PRESSURE: 251480 -145.268 5.0502 -72.8074 31.5642 -527.026 -151.329 -110.424 -225.275 -164.421 GPRESSURE: 251480 -83.1141 -45.8359 -33.6973 -94.1896 -460.905 -138.582 1.26529 -257.359 -210.482 PRESSAVG: 251480 -38.2849 1.17413 93.0398 33.9459 -114.85 22.4329 42.0301 -47.2278 -0.340194 GPRESSAVG: 251480 -36.9853 2.9204 103.608 17.2263 -114.086 33.3037 35.282 -53.398 -0.961855 TIMING: 251480 CPU: 797.217, 0.00308072/step Wall: 797.217, 0.00308072/step, 0.212672 hours remaining, 237.316406 MB of memory in use. ENERGY: 251480 3942.5354 20467.9904 14710.8088 257.9278 -202784.3471 2738.5752 131.7596 0.0000 52061.1754 -108473.5745 299.1963 -160534.7499 -108107.8375 298.8396 -278.9052 -251.5006 766358.1762 -51.1584 -50.6779 PRESSURE: 251520 20.5081 -91.0797 141.299 -35.7584 -35.734 -124.843 134.312 -246.614 404.338 GPRESSURE: 251520 80.8709 -23.7563 184.449 55.8436 -109.494 -53.5333 78.4474 -161.074 489.752 PRESSAVG: 251520 70.5176 -17.3223 27.8155 30.5847 -163.718 -24.8897 9.35963 -113.675 12.8035 GPRESSAVG: 251520 76.5351 -6.40682 21.3897 45.5235 -169.227 -27.238 15.3839 -112.738 11.8962 TIMING: 251520 CPU: 797.34, 0.00307917/step Wall: 797.34, 0.00307917/step, 0.212531 hours remaining, 237.316406 MB of memory in use. ENERGY: 251520 3855.8737 20461.2894 14766.1955 239.5574 -203356.2201 3102.7304 116.1008 0.0000 52284.6119 -108529.8610 300.4804 -160814.4729 -108164.5187 299.3455 129.7040 153.7097 765767.2017 -26.7991 -26.9319 PRESSURE: 251560 70.6995 -151.205 -224.004 -116.918 133.86 56.117 -253.886 -8.71998 338.004 GPRESSURE: 251560 50.2349 -133.711 -205.353 -142.196 202.328 20.3168 -183.468 29.176 379.459 PRESSAVG: 251560 107.962 19.652 -99.5815 57.2997 -22.6648 31.6809 -110.296 -72.69 69.8615 GPRESSAVG: 251560 102.851 13.5429 -99.8951 54.3573 -15.6135 32.849 -98.7591 -70.682 68.9454 TIMING: 251560 CPU: 797.463, 0.0030834/step Wall: 797.463, 0.0030834/step, 0.212789 hours remaining, 237.316406 MB of memory in use. ENERGY: 251560 3976.6767 20407.4995 14685.2557 251.9222 -203360.5784 3212.5731 105.3553 0.0000 52234.2666 -108487.0294 300.1910 -160721.2960 -108124.3763 299.2178 180.8545 210.6741 765286.3732 51.7197 52.0610 PRESSURE: 251600 -193.41 69.3658 268.49 108.637 -39.2848 -243.579 104.886 -211.246 139.216 GPRESSURE: 251600 -180.782 101.026 263.751 258.914 -14.2378 -214.64 20.2143 -63.1296 176.687 PRESSAVG: 251600 -59.0128 53.7474 160.735 92.3263 82.7393 -3.95259 57.6049 -7.12683 -24.4697 GPRESSAVG: 251600 -61.5874 63.0181 163.612 90.3313 84.0847 -6.91289 41.4822 -4.91529 -23.0852 TIMING: 251600 CPU: 797.587, 0.00308921/step Wall: 797.587, 0.00308921/step, 0.213155 hours remaining, 237.316406 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: 251600 4028.2388 20478.7356 14693.8722 255.0459 -202956.7612 2978.8797 116.0270 0.0000 51929.2459 -108476.7161 298.4381 -160405.9620 -108113.1997 298.9879 -31.1595 -6.1107 766338.0365 -0.2477 -0.1960 PRESSURE: 251640 -272.815 163.225 -110.355 172.438 193.234 36.487 -285.224 43.4617 160.984 GPRESSURE: 251640 -272.666 84.8617 -71.6093 113.446 271.48 -11.5804 -226.609 79.2245 171.866 PRESSAVG: 251640 -83.9544 50.4889 54.7465 77.8505 94.7595 -54.901 -116.173 -26.6702 -14.2433 GPRESSAVG: 251640 -78.4892 39.2081 50.3603 83.5318 89.8033 -56.5952 -112.27 -16.7137 -14.0885 TIMING: 251640 CPU: 797.711, 0.00309406/step Wall: 797.711, 0.00309406/step, 0.213456 hours remaining, 237.316406 MB of memory in use. ENERGY: 251640 4004.6279 20457.2351 14713.9218 248.1393 -203194.0412 3135.8517 121.6195 0.0000 52061.0167 -108451.6292 299.1954 -160512.6459 -108098.2606 298.6207 27.1341 56.8933 766114.1483 -1.1461 -0.9248 PRESSURE: 251680 -142.199 -142.902 330.248 -117.518 -114.175 136.301 188.222 184.289 -100.455 GPRESSURE: 251680 -122.031 -106.465 226.405 -58.9838 -137.424 244.712 145.201 83.4679 -12.2124 PRESSAVG: 251680 -28.495 -7.20074 172.136 14.1855 38.13 26.4579 11.6649 48.5814 57.6969 GPRESSAVG: 251680 -30.9852 -4.40736 158.69 3.44381 44.2036 33.9624 22.165 36.5756 56.0356 TIMING: 251680 CPU: 797.834, 0.00309192/step Wall: 797.834, 0.00309192/step, 0.213274 hours remaining, 237.316406 MB of memory in use. ENERGY: 251680 4021.5453 20382.5481 14661.0238 245.1653 -202873.4188 2995.2135 116.5415 0.0000 52012.4423 -108438.9390 298.9162 -160451.3812 -108075.1123 298.8667 -118.9429 -90.5556 767192.3523 22.4440 23.0847 PRESSURE: 251720 -183.405 -109.739 -114.88 -121.44 -401.386 -249.044 -150.302 -172.782 -357.192 GPRESSURE: 251720 -115.752 -62.1859 -192.351 -179.866 -439.819 -175.169 28.8665 -251.47 -314.023 PRESSAVG: 251720 92.8614 -33.3361 -21.4506 -30.234 -107.122 -37.9192 -113.994 31.5798 -25.0625 GPRESSAVG: 251720 94.4588 -28.6585 -8.70518 -25.4512 -110.977 -40.1356 -109.483 32.6137 -23.1373 TIMING: 251720 CPU: 797.958, 0.00310059/step Wall: 797.958, 0.00310059/step, 0.213837 hours remaining, 237.316406 MB of memory in use. ENERGY: 251720 4040.8876 20619.6243 14712.4453 247.5352 -202668.2464 2753.0981 108.1654 0.0000 51699.5724 -108486.9181 297.1182 -160186.4905 -108130.4593 298.3362 -313.9944 -289.8650 768220.4961 -13.1076 -13.2184 PRESSURE: 251760 -44.7496 67.9413 102.703 28.7816 -228.679 -89.9547 75.6121 -19.789 123.745 GPRESSURE: 251760 53.3688 99.9697 124.769 33.6664 -207.496 -58.6445 -34.3299 -27.4723 75.7862 PRESSAVG: 251760 36.7625 25.2966 3.93959 -9.28099 36.127 -78.0451 -35.1692 -2.33563 -5.69631 GPRESSAVG: 251760 36.9638 17.8985 9.27048 -10.933 36.902 -87.9405 -58.4601 0.535025 -5.4437 TIMING: 251760 CPU: 798.083, 0.00310538/step Wall: 798.083, 0.00310537/step, 0.214132 hours remaining, 237.316406 MB of memory in use. ENERGY: 251760 4053.4683 20498.0541 14706.7600 247.1722 -203283.6361 3136.6581 110.3114 0.0000 51980.5422 -108550.6697 298.7329 -160531.2119 -108188.9395 298.7813 -49.8947 -26.1136 767137.2597 22.3977 22.8074 PRESSURE: 251800 288.038 47.9954 112.665 31.2273 170.095 -206.998 172.374 -228.222 299.157 GPRESSURE: 251800 286.216 -70.4717 97.7444 -30.6953 157.074 -106.186 335.612 -172.756 392.741 PRESSAVG: 251800 20.735 57.8068 -39.3324 33.5577 -83.1591 -104.217 -10.7215 -79.9302 45.1949 GPRESSAVG: 251800 24.7127 57.8724 -33.9807 41.9493 -92.3245 -89.4456 -3.09641 -88.0244 51.6617 TIMING: 251800 CPU: 798.206, 0.00309492/step Wall: 798.206, 0.00309493/step, 0.213378 hours remaining, 237.316406 MB of memory in use. ENERGY: 251800 3930.8617 20458.0135 14648.4649 244.3054 -203067.9562 3239.0508 111.7405 0.0000 51872.9330 -108562.5864 298.1145 -160435.5194 -108203.0227 298.6490 252.4299 278.6769 767283.6681 -5.7430 -5.3167 PRESSURE: 251840 124.01 -57.5715 138.702 -85.7755 -81.81 186.964 155.218 135.163 -464.313 GPRESSURE: 251840 69.075 -2.28615 78.2978 -38.727 8.3221 183.453 120.935 46.0608 -425.029 PRESSAVG: 251840 -4.7038 2.97439 61.7561 -18.4623 -17.9467 4.97845 106.803 -47.186 126.705 GPRESSAVG: 251840 -5.24095 -2.70535 62.3652 -23.634 -11.8889 0.0113879 108.798 -42.3875 121.949 TIMING: 251840 CPU: 798.33, 0.00308269/step Wall: 798.33, 0.00308269/step, 0.2125 hours remaining, 237.316406 MB of memory in use. ENERGY: 251840 3978.7445 20429.7707 14711.7846 239.9460 -202910.5449 3063.3790 107.3899 0.0000 51922.5709 -108456.9593 298.3997 -160379.5302 -108095.4134 298.8868 -140.7045 -115.8772 767112.6197 34.6850 34.9398 PRESSURE: 251880 27.6944 -11.5721 -41.8917 -49.0288 -176.966 -135.415 -25.5162 -209.645 -27.5906 GPRESSURE: 251880 136.633 60.0727 1.87585 -99.584 -163.976 -74.3741 -122.597 -227.188 -79.3851 PRESSAVG: 251880 -3.61048 15.2493 -12.6712 -19.8496 -17.2409 -54.4047 -0.932959 -123.65 -82.1278 GPRESSAVG: 251880 2.04084 28.7896 -19.3585 -20.2664 -18.8034 -54.6939 -0.324439 -127.144 -87.657 TIMING: 251880 CPU: 798.453, 0.00308228/step Wall: 798.453, 0.00308228/step, 0.212437 hours remaining, 237.316406 MB of memory in use. ENERGY: 251880 3985.1811 20480.2787 14668.1529 230.9749 -203084.6504 3068.2317 106.3841 0.0000 52094.4821 -108450.9650 299.3877 -160545.4470 -108087.7347 298.4902 -58.9539 -35.5762 766403.3330 -34.3264 -34.8065 PRESSURE: 251920 3.68011 -35.6274 -95.8542 -90.0743 -101.755 98.7335 -58.176 71.1222 -37.0833 GPRESSURE: 251920 62.9783 50.3304 -91.7556 -196.66 -93.1226 175.569 -134.742 38.3052 -13.8767 PRESSAVG: 251920 -0.510759 59.8551 -1.89387 9.84044 -82.2406 62.6078 19.5163 12.972 61.0741 GPRESSAVG: 251920 -7.03925 52.5291 0.804936 8.37413 -75.5609 59.0063 13.8356 21.6233 63.0198 TIMING: 251920 CPU: 798.576, 0.00307401/step Wall: 798.576, 0.00307401/step, 0.211833 hours remaining, 237.316406 MB of memory in use. ENERGY: 251920 3972.7923 20361.3937 14664.2342 247.9081 -202963.9197 3030.3557 120.6446 0.0000 52027.8414 -108538.7498 299.0047 -160566.5912 -108177.6787 298.4880 -45.0526 -14.6737 767439.9630 -7.2257 -6.5268 PRESSURE: 251960 -114.231 293.909 -29.7314 268.466 -12.9909 264.083 12.7501 243.589 251.283 GPRESSURE: 251960 -75.811 250.97 -61.582 86.3514 26.785 268.133 68.6333 298.154 240.624 PRESSAVG: 251960 -13.397 61.2968 -74.3161 14.1028 93.4956 -23.6819 -22.5924 -54.9158 4.14517 GPRESSAVG: 251960 -16.012 67.1686 -79.5599 11.9161 91.0139 -26.5405 -10.9223 -57.9403 7.62852 TIMING: 251960 CPU: 798.7, 0.00309513/step Wall: 798.7, 0.00309513/step, 0.213254 hours remaining, 237.316406 MB of memory in use. ENERGY: 251960 3960.7995 20341.1999 14722.7709 232.9197 -203083.4485 3224.0332 123.6629 0.0000 51850.0628 -108627.9996 297.9830 -160478.0624 -108267.3060 298.2749 41.3538 63.8659 766928.3746 28.0813 27.5435 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: 252000 -153.822 -37.8916 11.7954 -14.8557 50.3811 86.8197 48.963 158.436 106.007 GPRESSURE: 252000 -88.753 -88.876 7.50218 -37.9514 131.753 -7.96952 -9.26541 130.994 40.7622 PRESSAVG: 252000 -19.7477 44.1561 -60.8802 50.8149 32.1682 61.6538 -22.1993 94.5178 41.0907 GPRESSAVG: 252000 -16.5303 44.2676 -52.9311 45.5963 33.6547 62.3417 -37.5532 98.412 36.5038 TIMING: 252000 CPU: 798.885, 0.0046305/step Wall: 798.885, 0.00463051/step, 0.31899 hours remaining, 237.316406 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: 252000 3933.6021 20390.4451 14727.5325 254.0921 -203020.4721 3034.7714 121.4217 0.0000 51918.8411 -108639.7661 298.3783 -160558.6072 -108276.2361 298.8268 0.8555 27.9207 766714.8465 17.8371 17.8761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 252000 PRESSURE: 252040 123.43 20.5841 283.524 98.3316 62.8928 -7.94015 257.125 112.46 -516.882 GPRESSURE: 252040 302.227 14.9989 370.184 112.772 76.8808 -45.608 184.213 183.815 -624.561 PRESSAVG: 252040 -28.7868 -90.6681 35.4827 -42.022 -50.6517 -40.9132 52.3556 56.1567 35.8507 GPRESSAVG: 252040 -31.5082 -93.6128 32.8716 -27.119 -51.7681 -27.3572 69.3586 39.3217 39.0634 TIMING: 252040 CPU: 799.021, 0.00340678/step Wall: 799.021, 0.00340678/step, 0.234652 hours remaining, 237.316406 MB of memory in use. ENERGY: 252040 3979.6174 20338.3458 14680.9133 234.3832 -203013.5599 3013.3850 113.1214 0.0000 51961.3485 -108692.4453 298.6226 -160653.7937 -108327.7310 298.2619 -110.1865 -81.8179 766700.8748 -14.5293 -14.7376 PRESSURE: 252080 -192.918 -106.935 42.2836 -7.47871 92.5318 -25.1068 0.327627 122.89 301.631 GPRESSURE: 252080 -135.635 -169.149 -46.7369 44.8065 181.782 -76.8426 25.9107 76.4378 248.109 PRESSAVG: 252080 -31.6166 -9.39145 96.1579 84.213 91.0243 -55.2238 51.1799 82.9889 -46.5442 GPRESSAVG: 252080 -22.1782 -13.8102 102.429 81.1129 88.6496 -61.4075 35.4217 90.8522 -52.4771 TIMING: 252080 CPU: 799.144, 0.0030778/step Wall: 799.144, 0.0030778/step, 0.211958 hours remaining, 237.316406 MB of memory in use. ENERGY: 252080 3933.3533 20179.4941 14762.2690 235.3370 -203100.0227 3002.3025 119.6986 0.0000 52188.6350 -108678.9333 299.9288 -160867.5682 -108305.5087 298.5571 67.0814 98.0854 766045.1958 4.2878 4.6647 PRESSURE: 252120 -51.7426 119.163 -37.6287 177.844 24.4028 77.6221 -28.7759 121.95 164.367 GPRESSURE: 252120 -51.6153 73.2044 -3.54868 112.484 23.488 74.1249 22.69 40.9416 236.667 PRESSAVG: 252120 13.0112 2.24014 7.33996 82.7268 -22.2207 -67.639 -8.9682 43.148 16.8028 GPRESSAVG: 252120 2.17309 9.50449 -4.58362 77.4879 -21.4705 -77.3221 1.811 55.3315 25.7811 TIMING: 252120 CPU: 799.268, 0.00310036/step Wall: 799.268, 0.00310036/step, 0.213477 hours remaining, 237.316406 MB of memory in use. ENERGY: 252120 4042.2900 20386.9786 14713.8386 247.4441 -202925.9694 3026.5803 121.7991 0.0000 51738.6186 -108648.4200 297.3426 -160387.0386 -108291.0388 298.2785 45.6758 69.5132 767851.7191 2.5311 2.1612 PRESSURE: 252160 234.788 235.985 21.7696 238.112 9.87936 -96.1447 38.9914 -44.3337 -217.686 GPRESSURE: 252160 246.892 313.867 7.69096 249.16 12.9143 -218.258 -38.2417 -77.5795 -134.671 PRESSAVG: 252160 7.22343 0.420276 -16.1906 32.2248 -98.7465 -64.1805 -3.7522 -21.7689 12.5383 GPRESSAVG: 252160 10.9685 2.76888 -16.3563 26.3657 -101.317 -66.867 -1.25247 -23.3867 11.3196 TIMING: 252160 CPU: 799.392, 0.0031019/step Wall: 799.392, 0.00310191/step, 0.213549 hours remaining, 237.316406 MB of memory in use. ENERGY: 252160 4051.0049 20315.4199 14744.3384 247.2052 -203023.1583 3190.2759 113.0595 0.0000 51649.3608 -108712.4936 296.8296 -160361.8544 -108347.5613 297.9711 8.9939 41.7117 767039.8111 -26.3282 -26.3431 PRESSURE: 252200 -303.365 -88.302 -316.975 -110.964 -349.713 -27.1161 -274.988 -29.0218 95.274 GPRESSURE: 252200 -248.928 11.1397 -233.551 -83.0236 -278.41 -11.837 -185.905 53.4892 55.6711 PRESSAVG: 252200 -16.1987 -0.409833 -63.0407 -19.8147 -11.1293 -20.6354 -38.3839 -0.786295 35.7652 GPRESSAVG: 252200 -15.8638 -0.916521 -61.7676 -15.8362 -9.18147 -15.016 -39.2103 -15.5242 31.3244 TIMING: 252200 CPU: 799.516, 0.00309999/step Wall: 799.516, 0.00309999/step, 0.213383 hours remaining, 237.316406 MB of memory in use. ENERGY: 252200 4009.1563 20313.2645 14730.7993 267.4507 -202864.4169 2888.8620 118.7135 0.0000 51856.6478 -108679.5227 298.0209 -160536.1706 -108314.5021 297.7555 -185.9346 -157.2223 767504.8545 2.8124 2.0930 PRESSURE: 252240 -58.868 -70.4534 64.0013 -112.926 -84.8904 9.319 79.1422 22.0513 30.9732 GPRESSURE: 252240 -27.5727 -41.6207 3.10942 -156.181 -115.838 69.1585 144.754 -130.978 112.444 PRESSAVG: 252240 40.0795 54.8095 -48.7434 28.2766 -3.45254 -115.72 -24.3645 -92.7213 -43.7933 GPRESSAVG: 252240 42.4665 53.3385 -46.1826 31.3805 -5.67722 -109.089 -19.39 -82.1555 -42.7754 TIMING: 252240 CPU: 799.641, 0.00310961/step Wall: 799.641, 0.00310961/step, 0.21401 hours remaining, 237.316406 MB of memory in use. ENERGY: 252240 3991.5504 20516.7639 14623.1911 242.9094 -203271.9574 3137.4022 108.9917 0.0000 52078.4599 -108572.6887 299.2956 -160651.1486 -108215.8983 298.4716 -37.5951 -10.3222 766752.5564 -2.3888 -1.9954 PRESSURE: 252280 179.766 122.895 -114.711 51.2252 168.833 -81.7453 -84.4901 -136.29 -602.764 GPRESSURE: 252280 217.742 136.238 -95.9519 -54.1187 159.495 102.696 -5.61779 -212.683 -558.28 PRESSAVG: 252280 70.6123 6.18795 -70.5891 -59.7683 12.9842 -149.636 -47.9031 -174.535 -5.32255 GPRESSAVG: 252280 66.1635 6.23808 -65.146 -65.4553 11.6812 -156.361 -58.7648 -172.305 1.72481 TIMING: 252280 CPU: 799.765, 0.00309739/step Wall: 799.765, 0.00309739/step, 0.213135 hours remaining, 237.316406 MB of memory in use. ENERGY: 252280 3978.2168 20535.8016 14719.4428 226.8335 -203580.7797 3346.9863 110.9366 0.0000 52089.7111 -108572.8510 299.3603 -160662.5621 -108218.0582 298.9411 -84.7217 -60.3478 766040.1234 26.0913 26.5232 LDB: ============= START OF LOAD BALANCING ============== 812.96 LDB: ============== END OF LOAD BALANCING =============== 812.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 812.962 PRESSURE: 252320 -250.591 119.615 -81.007 49.3366 -52.341 -8.58434 -62.8535 -52.447 -202.436 GPRESSURE: 252320 -258.639 106.952 -206.475 142.097 -4.60577 44.8381 -153.677 -76.9438 -169.289 PRESSAVG: 252320 50.3793 52.0595 -43.6154 -24.3912 -47.3211 -8.707 -10.5527 -61.5683 -13.1097 GPRESSAVG: 252320 52.5804 46.8042 -54.7224 -16.8719 -42.2877 -8.58061 -7.58132 -69.1707 -20.5075 TIMING: 252320 CPU: 799.891, 0.00315883/step Wall: 799.891, 0.00315883/step, 0.217328 hours remaining, 239.300781 MB of memory in use. ENERGY: 252320 4001.1659 20455.0083 14732.0358 247.4106 -202953.5155 2891.7638 109.7517 0.0000 51975.1791 -108541.2002 298.7021 -160516.3793 -108188.1503 299.5736 -168.4561 -144.1780 766036.2308 -3.3505 -3.4049 PRESSURE: 252360 120.731 48.6262 126.384 -7.30829 217.897 -238.29 124.761 -252.418 648.862 GPRESSURE: 252360 208.093 44.6261 158.49 -37.296 199.776 -190.432 144.821 -391.131 657.407 PRESSAVG: 252360 -41.389 120.256 -16.8739 61.6843 32.1746 -76.1027 -19.7586 -113.197 32.2406 GPRESSAVG: 252360 -39.3458 120.091 -9.86854 63.8892 30.304 -71.1412 -19.1597 -110.631 30.8249 TIMING: 252360 CPU: 800.016, 0.00311891/step Wall: 800.016, 0.00311891/step, 0.214546 hours remaining, 239.503906 MB of memory in use. ENERGY: 252360 3923.8342 20681.4782 14743.8665 229.1039 -203656.1311 3228.2244 110.4420 0.0000 52137.7810 -108601.4009 299.6365 -160739.1819 -108241.8979 299.4486 329.1634 355.0920 764516.5338 7.6754 7.2610 LDB: ============= START OF LOAD BALANCING ============== 813.273 LDB: Largest compute 6970 load 0.029043 is 14.8% of average load 0.195789 LDB: Average compute 0.004393 is 2.2% of average load 0.195789 LDB: TIME 813.276 LOAD: AVG 0.195789 MAX 0.217871 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.508 MB LDB: TIME 813.277 LOAD: AVG 0.195789 MAX 0.217871 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.66 MB LDB: TIME 813.277 LOAD: AVG 0.195789 MAX 0.217871 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.66 MB LDB: ============== END OF LOAD BALANCING =============== 813.279 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 813.284 PRESSURE: 252400 151.799 38.246 -234.315 5.12154 2.79461 -28.2146 -236.373 -17.7557 444.174 GPRESSURE: 252400 195.708 155.95 -381.487 -140.004 69.6142 47.7645 -236.244 109.307 397.7 PRESSAVG: 252400 -76.1811 -11.581 -14.2335 -53.4715 45.5375 -65.2871 -13.6806 -55.9284 31.1479 GPRESSAVG: 252400 -76.8507 -8.57299 -3.57714 -55.7742 46.0519 -74.2324 -16.0972 -54.3256 30.7897 TIMING: 252400 CPU: 800.151, 0.00338089/step Wall: 800.151, 0.00338089/step, 0.23253 hours remaining, 237.945312 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: 252400 3992.1073 20476.4681 14765.0924 245.1813 -203085.4304 2998.6681 116.7040 0.0000 51858.4398 -108632.7694 298.0312 -160491.2092 -108263.3341 299.3194 199.5892 221.0073 766803.1941 0.1681 -0.0030 PRESSURE: 252440 -304.362 -94.4309 116.465 -86.538 -56.1636 -196.284 123.452 -116.35 -252.353 GPRESSURE: 252440 -211.342 -68.4098 124.266 -52.9061 -195.477 -155.012 118.289 -59.836 -133.508 PRESSAVG: 252440 -7.16969 6.33241 -33.5014 1.12966 22.9961 -68.6612 -36.401 -22.2986 15.0345 GPRESSAVG: 252440 -12.285 8.62477 -40.4237 -5.32059 19.5102 -57.6485 -32.8223 -18.4547 22.2393 TIMING: 252440 CPU: 800.275, 0.00310865/step Wall: 800.275, 0.00310865/step, 0.213772 hours remaining, 238.218750 MB of memory in use. ENERGY: 252440 3918.7430 20550.3171 14673.1542 259.2436 -202585.0571 2499.1829 107.8962 0.0000 51907.2509 -108669.2693 298.3117 -160576.5201 -108310.8715 298.4212 -204.2930 -180.1089 768193.0328 10.2870 9.8215 PRESSURE: 252480 3.03819 21.2957 -68.4746 4.97788 -38.759 -64.0458 -79.8648 -13.5043 -202.174 GPRESSURE: 252480 55.7971 -65.4628 -58.6101 -50.7782 -34.6677 -69.622 -66.487 -11.8035 -184.032 PRESSAVG: 252480 63.829 -9.31928 87.5758 -14.9799 0.225983 -96.9816 83.5456 -12.9689 -46.5006 GPRESSAVG: 252480 63.0362 -17.7721 86.5435 -13.305 1.56246 -104.891 79.4495 -4.87872 -46.0626 TIMING: 252480 CPU: 800.399, 0.00308756/step Wall: 800.399, 0.00308756/step, 0.212287 hours remaining, 238.218750 MB of memory in use. ENERGY: 252480 4000.6782 20433.1732 14686.0745 238.4297 -203206.9865 3094.4188 111.1120 0.0000 51954.5292 -108688.5710 298.5834 -160643.1002 -108332.9620 298.1183 -79.2984 -54.3010 767270.9616 5.8515 6.1787 PRESSURE: 252520 -230.058 0.576051 170.921 7.29379 -221.79 -23.8032 143.578 26.4642 82.2343 GPRESSURE: 252520 -199.822 -32.4008 216.581 -31.5375 -262.058 -72.2181 110.439 72.0476 189.537 PRESSAVG: 252520 -38.6224 -20.965 -32.0252 -29.6262 34.9579 -46.5058 -43.3927 -11.4832 73.6007 GPRESSAVG: 252520 -32.069 -18.8669 -31.0937 -31.4233 35.0816 -39.5365 -37.6375 -27.7061 66.9664 TIMING: 252520 CPU: 800.522, 0.00308895/step Wall: 800.522, 0.00308895/step, 0.212348 hours remaining, 238.218750 MB of memory in use. ENERGY: 252520 3970.5850 20441.7476 14770.4278 231.2421 -203117.8410 3175.1194 114.7291 0.0000 51654.8505 -108759.1394 296.8611 -160413.9899 -108396.6732 297.8288 -123.2045 -90.7810 766926.1078 23.3120 23.3263 PRESSURE: 252560 -2.38549 -30.3189 56.0171 14.4089 -54.7256 -63.6305 -15.1095 -41.2483 184.299 GPRESSURE: 252560 -17.0222 -12.4041 37.8209 58.4194 48.3584 -0.643835 -64.6746 -141.344 169.21 PRESSAVG: 252560 73.5304 -123.092 95.6855 -95.9146 -61.2592 -69.6018 38.5976 -29.1285 -35.4537 GPRESSAVG: 252560 70.2549 -119.395 92.1046 -87.7971 -58.5275 -66.5779 43.2396 -28.3718 -35.2411 TIMING: 252560 CPU: 800.646, 0.00307891/step Wall: 800.646, 0.00307891/step, 0.211624 hours remaining, 238.218750 MB of memory in use. ENERGY: 252560 3970.0330 20460.6300 14736.7261 241.9071 -203417.7203 3341.9191 119.2440 0.0000 51737.4018 -108809.8592 297.3356 -160547.2610 -108443.2380 297.4095 42.3960 66.8487 766641.3960 -7.7275 -7.8379 PRESSURE: 252600 55.5349 -30.5122 -166.419 40.1941 -281.715 -45.18 -170.184 -118.733 -44.2481 GPRESSURE: 252600 84.4409 7.91165 -91.625 55.5747 -233.143 -8.16431 -246.297 -160.854 -49.0494 PRESSAVG: 252600 136.076 -109.584 59.468 -51.0663 -66.9584 44.4043 13.1103 24.5343 21.4374 GPRESSAVG: 252600 128.949 -108.727 59.8216 -49.2554 -61.9295 39.3148 6.22377 31.6868 21.9339 TIMING: 252600 CPU: 800.769, 0.00309418/step Wall: 800.769, 0.00309418/step, 0.212639 hours remaining, 238.218750 MB of memory in use. ENERGY: 252600 3992.0267 20346.0775 14800.6981 251.9775 -203434.6570 3288.5588 131.1069 0.0000 51862.0336 -108762.1779 298.0518 -160624.2116 -108405.2780 298.0182 -90.1426 -65.9172 766469.9763 30.1850 29.6511 PRESSURE: 252640 302.534 -27.6371 -72.0331 43.8489 -360.84 116.924 -60.5846 47.3335 -172.473 GPRESSURE: 252640 422.117 -82.8318 -78.3846 103.313 -391.499 94.6129 -57.4966 118.452 -172.287 PRESSAVG: 252640 164.541 14.9252 37.2158 90.8822 -154.934 76.3268 52.0279 -11.3515 14.4683 GPRESSAVG: 252640 168.304 13.2498 40.1607 89.5152 -159.628 64.2226 63.4231 -8.91305 15.33 TIMING: 252640 CPU: 800.893, 0.00309574/step Wall: 800.893, 0.00309574/step, 0.212712 hours remaining, 238.218750 MB of memory in use. ENERGY: 252640 4077.7256 20445.5537 14765.4302 241.4818 -203774.2006 3391.7470 126.3597 0.0000 51870.6234 -108855.2792 298.1012 -160725.9026 -108496.1052 297.9976 -76.9263 -47.2230 766588.2114 8.0250 8.0017 PRESSURE: 252680 12.7524 11.5737 0.868563 69.3933 28.2426 49.335 -11.5445 34.1532 -13.1409 GPRESSURE: 252680 -66.0424 41.9209 5.67087 80.0758 174.657 33.2161 40.7006 126.661 -9.80298 PRESSAVG: 252680 98.2307 -20.6818 42.4774 47.9267 -107.288 173.418 38.3966 131.345 -36.1082 GPRESSAVG: 252680 101.009 -34.349 33.3264 47.9766 -113.419 180.744 33.7661 122.22 -33.2165 TIMING: 252680 CPU: 801.017, 0.00309811/step Wall: 801.017, 0.00309811/step, 0.21284 hours remaining, 238.218750 MB of memory in use. ENERGY: 252680 4082.4632 20520.8410 14712.7139 263.9606 -203330.9122 3100.7320 115.5917 0.0000 51733.9101 -108800.6997 297.3155 -160534.6098 -108440.9645 298.6449 9.2847 32.9374 766319.2407 -15.0552 -15.2088 PRESSURE: 252720 -10.4691 36.0291 182.399 63.9575 397.426 -50.5411 165.177 -37.6517 94.0703 GPRESSURE: 252720 193.545 99.5771 222.43 50.7374 252.473 -6.42056 111.872 -142.995 123.337 PRESSAVG: 252720 92.5737 -86.652 92.5887 -43.3025 -115.024 -22.242 68.0127 -18.5878 5.00888 GPRESSAVG: 252720 93.6723 -73.6736 100.59 -40.6053 -113.571 -25.4757 58.2937 -8.95321 2.11026 TIMING: 252720 CPU: 801.142, 0.00311095/step Wall: 801.142, 0.00311095/step, 0.213687 hours remaining, 238.218750 MB of memory in use. ENERGY: 252720 3993.3035 20491.8712 14733.4875 229.3923 -203516.8107 3424.2509 109.2427 0.0000 51843.0416 -108692.2211 297.9427 -160535.2627 -108332.8224 298.2512 160.3426 189.7850 766220.4047 -5.8139 -5.9294 PRESSURE: 252760 220.677 -167.125 192.505 -195.778 118.1 43.3423 201.55 24.8208 -62.0569 GPRESSURE: 252760 102.833 -84.249 275.734 -178.509 313.373 -56.2607 201.662 170.206 -72.2561 PRESSAVG: 252760 120.329 -41.7494 83.4091 -39.7374 -20.7643 18.6118 84.2828 8.62862 -51.6123 GPRESSAVG: 252760 112.675 -44.6725 85.5369 -51.4973 -13.5159 26.9482 84.3338 4.5964 -51.7712 TIMING: 252760 CPU: 801.265, 0.00309902/step Wall: 801.265, 0.00309902/step, 0.212834 hours remaining, 238.218750 MB of memory in use. ENERGY: 252760 3990.3179 20458.8243 14750.7263 239.4667 -203437.9751 3190.0265 109.9592 0.0000 51967.3928 -108731.2614 298.6573 -160698.6542 -108368.2514 298.8031 92.2399 114.6500 765709.5339 15.9842 15.7959 PRESSURE: 252800 -135.92 164.119 -61.0795 95.4147 -326.739 20.1389 -51.5487 6.73995 102.092 GPRESSURE: 252800 -29.4519 123.894 20.9894 163.452 -368.151 53.7837 -139.943 -71.5032 111.495 PRESSAVG: 252800 -11.1999 -87.1237 54.6298 -135.534 -3.74512 16.8809 60.326 -5.56509 2.56456 GPRESSAVG: 252800 -6.39623 -77.234 51.4484 -130.85 -11.5291 22.2947 62.7274 -13.3166 7.58295 TIMING: 252800 CPU: 801.39, 0.00312041/step Wall: 801.39, 0.00312041/step, 0.214268 hours remaining, 238.218750 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: 252800 3993.5916 20430.3799 14752.9776 265.8911 -203267.9106 2952.4673 121.6301 0.0000 52073.9143 -108677.0586 299.2695 -160750.9729 -108306.9181 298.7195 -120.1894 -95.3693 765557.3585 -4.1268 -3.4475 PRESSURE: 252840 -230.493 44.636 49.0729 -50.2871 62.9968 21.103 30.452 -16.0116 -430.839 GPRESSURE: 252840 -299.017 -21.5924 52.6446 -93.0896 96.4213 73.5325 24.0841 -100.345 -320.898 PRESSAVG: 252840 4.30506 -12.1332 74.0186 -102.179 -12.974 -44.1409 77.8156 -69.2334 -44.248 GPRESSAVG: 252840 3.29298 -25.9469 73.0645 -107.854 -10.0858 -53.541 81.9824 -59.3619 -44.9732 TIMING: 252840 CPU: 801.514, 0.00309269/step Wall: 801.514, 0.00309269/step, 0.21233 hours remaining, 238.218750 MB of memory in use. ENERGY: 252840 3970.1966 20639.8920 14767.0505 265.2311 -203307.7848 2925.2702 120.7185 0.0000 51956.0878 -108663.3382 298.5924 -160619.4260 -108310.8368 298.9081 -199.4450 -174.4978 766652.0409 -17.6390 -17.2553 PRESSURE: 252880 -181.459 -73.9996 180.177 -147.578 -114.32 -59.3166 59.5598 -63.8638 -134.438 GPRESSURE: 252880 -125.134 -105.524 112.761 -193.35 -115.545 -102.645 50.3871 -75.5211 -106.364 PRESSAVG: 252880 142.109 22.977 22.2791 -66.9471 -15.2833 -10.2829 -54.5813 -24.8955 82.5957 GPRESSAVG: 252880 141.141 36.42 25.4247 -69.7254 -12.9654 -8.40054 -52.858 -31.0696 81.2053 TIMING: 252880 CPU: 801.638, 0.00310748/step Wall: 801.638, 0.00310748/step, 0.213311 hours remaining, 238.218750 MB of memory in use. ENERGY: 252880 3996.6153 20440.7574 14719.1583 232.6142 -203664.3172 3229.1975 116.8245 0.0000 52354.7059 -108574.4441 300.8832 -160929.1500 -108216.6705 299.5979 -143.4057 -115.6809 765144.8785 69.8073 69.7937 PRESSURE: 252920 164.413 78.3587 -74.7114 21.5165 -226.4 -81.8575 -136.21 -79.9676 -588.56 GPRESSURE: 252920 76.2291 49.9585 -111.028 -95.462 -129.574 -57.8126 -64.0542 -12.8786 -523.142 PRESSAVG: 252920 -33.0405 -8.38267 40.7955 -61.7504 23.0419 -32.3892 -58.0371 -38.4945 20.7865 GPRESSAVG: 252920 -32.0391 -17.2151 37.6723 -59.827 21.8626 -24.6169 -59.1521 -43.045 21.2297 TIMING: 252920 CPU: 801.762, 0.00308848/step Wall: 801.762, 0.00308848/step, 0.211973 hours remaining, 238.421875 MB of memory in use. ENERGY: 252920 3984.1643 20489.9614 14714.4037 250.1024 -203445.8695 3162.2857 117.6107 0.0000 52180.7955 -108546.5457 299.8837 -160727.3412 -108182.5972 299.7532 -216.8492 -192.1622 765899.2201 3.5960 3.6844 PRESSURE: 252960 60.7777 -37.2295 19.5304 -84.8835 -37.9838 22.0593 -13.8459 75.0029 125.179 GPRESSURE: 252960 64.8144 -91.0653 -61.9609 7.52054 61.4613 -20.526 -28.0603 113.721 89.5359 PRESSAVG: 252960 31.6573 66.5194 -33.3835 3.58913 -103.522 31.1224 -82.238 53.583 43.3874 GPRESSAVG: 252960 33.6619 67.3493 -34.0421 5.20742 -100.886 29.8179 -82.2101 58.5508 39.6043 TIMING: 252960 CPU: 801.885, 0.00308779/step Wall: 801.885, 0.00308778/step, 0.211891 hours remaining, 238.421875 MB of memory in use. ENERGY: 252960 3913.0038 20497.3651 14751.9390 227.4822 -203451.1391 3237.6207 124.2892 0.0000 52103.7019 -108595.7373 299.4407 -160699.4392 -108228.8359 299.1534 49.3244 71.9372 766707.3416 -9.4923 -9.2064 PRESSURE: 253000 -195.478 -301.649 -314.039 -276.238 135.875 67.5973 -266.638 117.374 -151.882 GPRESSURE: 253000 -154.024 -311.282 -262.205 -201.913 76.685 131.164 -181.84 27.854 -62.6597 PRESSAVG: 253000 -56.8621 -81.9259 27.8686 -86.0092 104.322 86.6172 40.1805 140.878 -13.5129 GPRESSAVG: 253000 -53.5161 -93.5845 26.3982 -73.3479 101.077 87.9712 45.8953 134.493 -15.3932 TIMING: 253000 CPU: 802.011, 0.00313874/step Wall: 802.011, 0.00313874/step, 0.215352 hours remaining, 238.421875 MB of memory in use. ENERGY: 253000 3909.9290 20481.0029 14743.7210 255.3402 -203178.0678 2955.3578 117.2356 0.0000 52150.3973 -108565.0841 299.7091 -160715.4814 -108203.8181 298.8572 -70.4951 -46.6661 767647.7138 11.3158 10.7227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 253000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 253000 WRITING COORDINATES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 253040 -125.686 -31.9499 168.266 48.6602 -72.1326 36.741 184.015 44.2344 -100.877 GPRESSURE: 253040 -158.849 -85.8851 207.429 63.1923 71.5305 61.8723 63.1896 -5.25987 -124.891 PRESSAVG: 253040 -137.84 -71.4389 -33.316 -11.5898 160.663 124.075 7.61947 153.445 21.9374 GPRESSAVG: 253040 -143.772 -58.8455 -27.8976 -19.8681 153.401 127.72 -4.92893 155.721 35.8493 TIMING: 253040 CPU: 802.241, 0.00576515/step Wall: 802.241, 0.00576515/step, 0.395489 hours remaining, 238.421875 MB of memory in use. ENERGY: 253040 4030.9175 20559.8858 14658.4117 225.4976 -202890.6792 2706.3809 113.3068 0.0000 52092.0077 -108504.2711 299.3735 -160596.2788 -108140.6620 299.1190 -99.5651 -70.7363 767145.9936 14.9201 15.1593 PRESSURE: 253080 -285.225 -168.077 103.579 -138.505 -5.92638 29.4562 97.508 43.1431 28.9842 GPRESSURE: 253080 -200.625 -210.071 177.876 -146.311 8.62171 62.8773 61.2228 155.399 -11.7871 PRESSAVG: 253080 -96.1535 -124.461 12.2503 -62.6051 3.03698 76.135 16.3056 79.2743 -37.6407 GPRESSAVG: 253080 -92.9476 -120.525 13.9481 -66.4585 3.89871 70.6985 10.033 74.0433 -42.9604 TIMING: 253080 CPU: 802.365, 0.0030786/step Wall: 802.365, 0.0030786/step, 0.211158 hours remaining, 238.421875 MB of memory in use. ENERGY: 253080 3969.2178 20662.9134 14722.5872 250.1364 -202887.6779 2692.9203 110.1956 0.0000 52060.4435 -108419.2637 299.1921 -160479.7072 -108062.4337 299.2576 -87.3891 -67.9302 767135.1763 -43.5858 -44.0031 PRESSURE: 253120 83.1152 -244.484 -58.327 -307.099 -179.037 48.2032 -110.916 55.6124 -337.53 GPRESSURE: 253120 51.6396 -186.185 -7.32462 -222.98 -145.631 56.696 -68.6947 190.397 -260.686 PRESSAVG: 253120 9.94203 -73.0202 82.1772 -98.5625 70.8225 -46.2022 51.7016 -28.9237 -10.585 GPRESSAVG: 253120 2.96764 -80.3942 70.8722 -89.8433 78.6742 -49.677 64.7851 -12.8225 -10.1378 TIMING: 253120 CPU: 802.488, 0.00308865/step Wall: 802.488, 0.00308865/step, 0.211813 hours remaining, 238.421875 MB of memory in use. ENERGY: 253120 4006.3187 20618.7279 14742.3618 244.8468 -202877.3376 2863.7662 108.1580 0.0000 51866.0724 -108427.0858 298.0750 -160293.1582 -108072.5673 299.2481 -144.4837 -118.2258 766922.7166 23.3932 23.8347 PRESSURE: 253160 -173.554 -74.4889 -31.7677 -170 -48.1435 169.136 -19.5386 170.656 -96.354 GPRESSURE: 253160 0.715418 -48.0472 -61.7413 -127.321 -142.57 124.067 -43.1926 55.1691 -113.578 PRESSAVG: 253160 -118.039 62.5288 -27.9181 -16.3014 -37.9253 112.013 -54.791 104.27 57.9081 GPRESSAVG: 253160 -114.44 68.5 -26.1596 -20.8943 -41.9879 110.271 -63.341 91.3638 57.3538 TIMING: 253160 CPU: 802.612, 0.00309032/step Wall: 802.612, 0.00309031/step, 0.211892 hours remaining, 238.421875 MB of memory in use. ENERGY: 253160 3994.1308 20476.1679 14661.0481 252.5120 -203080.7561 3100.5956 117.7009 0.0000 52062.9015 -108415.6993 299.2062 -160478.6008 -108056.2683 298.9272 -106.0173 -85.1443 766472.2983 -32.6854 -33.0247 PRESSURE: 253200 -66.2959 -182.191 -45.0103 -274.917 43.9637 77.416 -4.87787 68.8618 -518.715 GPRESSURE: 253200 -12.9251 -212.939 -16.0346 -295.216 118.345 121.086 -36.8451 -119.838 -545.812 PRESSAVG: 253200 -16.3198 15.6936 -71.2525 -80.5469 -31.4983 -29.0672 -39.1863 -29.8852 -41.475 GPRESSAVG: 253200 -11.1129 12.7567 -58.1024 -81.1911 -32.7481 -25.5433 -36.7695 -27.2036 -44.9148 TIMING: 253200 CPU: 802.736, 0.00310231/step Wall: 802.736, 0.00310232/step, 0.212681 hours remaining, 238.421875 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: 253200 3907.2495 20610.7480 14715.9231 241.9240 -202795.1810 2752.5026 109.5586 0.0000 52085.3619 -108371.9132 299.3353 -160457.2751 -108000.7439 299.6613 -180.3492 -146.7975 765938.9713 -29.7644 -29.5919 PRESSURE: 253240 -230.738 37.9037 -145.925 10.2476 -155.232 105.931 -132.393 174.171 -130.828 GPRESSURE: 253240 -151.5 105.022 -186.173 -21.6857 -158.563 104.86 67.4623 255.047 -140.285 PRESSAVG: 253240 -9.35562 -21.6005 -58.681 -81.1855 102.365 22.4108 -21.3841 43.5137 -10.6634 GPRESSAVG: 253240 -14.6246 -15.456 -62.8622 -82.1192 107.007 19.3507 -12.89 59.2883 -11.1954 TIMING: 253240 CPU: 802.86, 0.00309132/step Wall: 802.86, 0.00309132/step, 0.211893 hours remaining, 238.421875 MB of memory in use. ENERGY: 253240 4004.7427 20537.4381 14659.1774 216.8193 -202829.6586 2838.3879 119.7863 0.0000 52016.0989 -108437.2081 298.9372 -160453.3070 -108062.9576 299.3495 -172.2661 -150.1158 765342.1877 27.4485 27.0625 PRESSURE: 253280 115.927 23.6507 -98.6926 55.9866 301.295 -27.4359 -137.366 92.4014 -393.505 GPRESSURE: 253280 98.6508 -44.2508 -105.365 101.978 310.727 -15.9305 -74.9701 146.046 -296.182 PRESSAVG: 253280 -77.7595 -22.2833 -53.2725 -21.9542 95.952 -43.8318 -64.9079 63.5524 -21.5524 GPRESSAVG: 253280 -78.7543 -30.615 -59.87 -21.2319 92.1888 -43.5351 -63.4759 49.1288 -16.1962 TIMING: 253280 CPU: 802.983, 0.00308989/step Wall: 802.983, 0.00308989/step, 0.211761 hours remaining, 238.421875 MB of memory in use. ENERGY: 253280 3908.3772 20395.7460 14686.3639 233.4827 -202396.5554 2471.4729 130.6337 0.0000 52209.3404 -108361.1385 300.0478 -160570.4789 -107993.2797 299.2246 7.9056 37.7319 765493.4747 -1.1200 -0.9206 PRESSURE: 253320 279.232 49.5642 206.479 95.392 -162.461 84.6579 158.145 193.294 -35.4853 GPRESSURE: 253320 268.564 -53.0962 219.68 164.974 -83.9835 56.7344 146.038 36.8553 -32.8216 PRESSAVG: 253320 -3.69206 74.6368 23.7464 129.535 -19.7973 -12.279 -28.4249 102.355 7.88818 GPRESSAVG: 253320 1.3582 75.2396 23.2832 142.03 -17.0051 0.767295 -34.2338 101.005 1.94655 TIMING: 253320 CPU: 803.107, 0.00310362/step Wall: 803.107, 0.00310362/step, 0.212667 hours remaining, 238.492188 MB of memory in use. ENERGY: 253320 4032.7701 20469.8877 14722.8162 237.7704 -202707.1803 2752.0614 121.2877 0.0000 52056.3015 -108314.2855 299.1683 -160370.5869 -107941.7806 298.4588 27.0955 50.5863 764287.6882 -5.2004 -4.5668 PRESSURE: 253360 -36.6566 161.91 -327.607 165.181 67.9731 -126.517 -361.753 -37.1672 36.7872 GPRESSURE: 253360 73.0449 207.425 -283.302 73.4353 75.3718 -127.191 -184.88 -59.8612 -7.42981 PRESSAVG: 253360 -19.6378 58.5591 21.8805 76.7361 68.6591 -5.42023 -21.7319 85.3645 -46.4725 GPRESSAVG: 253360 -18.794 58.9606 31.3378 53.8949 64.9837 -19.2102 -18.1022 79.5048 -45.9528 TIMING: 253360 CPU: 803.231, 0.00309332/step Wall: 803.231, 0.00309332/step, 0.211927 hours remaining, 238.492188 MB of memory in use. ENERGY: 253360 3994.8317 20448.5990 14756.1396 258.5364 -202796.5957 2715.2586 107.9506 0.0000 52237.6353 -108277.6444 300.2104 -160515.2797 -107915.3091 299.6354 22.7012 46.9956 763991.9042 0.8496 0.0790 PRESSURE: 253400 -101.125 -84.3293 70.9619 -148.489 120.748 -62.9611 93.7409 39.9317 -271.994 GPRESSURE: 253400 -127.519 -29.1718 157.063 -122.619 213.053 -129.13 78.485 52.2075 -255.113 PRESSAVG: 253400 -62.6768 3.95163 69.322 -31.3697 -108.077 -91.5182 62.0206 8.53815 28.27 GPRESSAVG: 253400 -63.394 3.0801 66.0858 -17.0971 -105.233 -87.4802 57.0465 13.5079 27.2401 TIMING: 253400 CPU: 803.356, 0.0031141/step Wall: 803.356, 0.0031141/step, 0.213316 hours remaining, 238.492188 MB of memory in use. ENERGY: 253400 3912.3706 20473.6248 14725.4654 274.8068 -202902.2892 2774.8218 111.7382 0.0000 52264.1272 -108365.3344 300.3627 -160629.4616 -108002.5278 299.3587 -84.1238 -56.5265 764649.0250 -47.4944 -47.1289 PRESSURE: 253440 -78.1624 123.679 -239.229 44.341 -0.905315 -142.274 -192.34 -59.9146 3.74403 GPRESSURE: 253440 -62.0138 78.9462 -171.485 -9.33008 -33.3124 -84.0093 -181.464 -176.45 81.4087 PRESSAVG: 253440 -101.679 32.8103 -82.477 -38.2536 96.7759 -61.4017 -51.6265 22.9832 -18.2432 GPRESSAVG: 253440 -98.9881 34.3175 -89.6187 -50.2326 87.5384 -63.1603 -49.4369 21.9925 -11.9523 TIMING: 253440 CPU: 803.481, 0.00312484/step Wall: 803.481, 0.00312484/step, 0.214017 hours remaining, 238.492188 MB of memory in use. ENERGY: 253440 3998.9517 20431.2128 14714.7631 243.6544 -203032.0821 3101.8266 102.4866 0.0000 52151.4009 -108287.7860 299.7148 -160439.1869 -107921.9235 299.2066 -25.1079 -4.6392 765597.0326 -7.7155 -7.8007 PRESSURE: 253480 -191.47 -203.715 -211.167 -260.121 -8.1825 -163.684 -157.914 -109.002 32.1242 GPRESSURE: 253480 -117.907 -121.529 -182.913 -167.731 96.5413 -164.64 -70.2667 -65.9776 -61.9054 PRESSAVG: 253480 63.7904 3.21198 -148.042 -70.9395 -40.1091 -37.1705 -92.6121 29.3199 8.92823 GPRESSAVG: 253480 62.7914 3.98967 -144.895 -55.5476 -29.7844 -33.9873 -83.6045 30.1999 1.10872 TIMING: 253480 CPU: 803.604, 0.00308465/step Wall: 803.604, 0.00308465/step, 0.21123 hours remaining, 238.492188 MB of memory in use. ENERGY: 253480 4011.9506 20580.7927 14695.5593 247.5018 -203078.6056 3037.8817 103.5684 0.0000 52117.3171 -108284.0340 299.5189 -160401.3511 -107942.5864 299.1814 -55.8428 -27.7570 765910.5216 10.8698 11.3719 PRESSURE: 253520 203.155 120.673 144.896 96.4737 243.046 133.245 152.679 179.928 -567.419 GPRESSURE: 253520 167.045 93.665 64.2671 -27.8521 232.04 65.5616 216.682 169.824 -432.834 PRESSAVG: 253520 -39.9922 33.398 -13.9942 -1.62041 98.708 2.50509 23.4442 59.9777 10.8273 GPRESSAVG: 253520 -44.5055 34.0624 -9.3444 -14.952 95.7988 -2.49229 2.96855 62.1039 15.8719 TIMING: 253520 CPU: 803.729, 0.00313731/step Wall: 803.729, 0.00313731/step, 0.214801 hours remaining, 238.492188 MB of memory in use. ENERGY: 253520 3942.5862 20476.5114 14798.5421 233.6226 -203367.8293 3245.5746 110.2806 0.0000 52227.8907 -108332.8212 300.1544 -160560.7118 -107968.0943 300.3169 -40.4058 -11.2498 766014.3375 23.1811 22.3884 PRESSURE: 253560 -212.499 28.057 -187.665 26.7336 -190.358 -192.907 -246.384 -262.471 -290.05 GPRESSURE: 253560 -56.1694 139.758 -189.232 73.386 -287.935 -194.901 -197.393 -171.626 -277.672 PRESSAVG: 253560 -20.0906 -24.9059 -61.7264 -35.9501 27.7476 -60.0585 -86.8552 -70.4623 13.192 GPRESSAVG: 253560 -15.5826 -12.622 -64.034 -36.9735 29.4053 -69.7908 -71.615 -59.1189 7.44376 TIMING: 253560 CPU: 803.854, 0.00310396/step Wall: 803.854, 0.00310397/step, 0.212484 hours remaining, 238.492188 MB of memory in use. ENERGY: 253560 3933.2587 20472.4719 14745.9613 261.6425 -202648.1233 2877.4650 114.6828 0.0000 51898.8252 -108343.8158 298.2633 -160242.6411 -107987.7695 299.1452 -230.9691 -207.2588 766957.8155 6.9497 7.0888 PRESSURE: 253600 186.401 -81.1671 -41.0839 -83.1367 -39.7949 17.9319 -97.8135 -2.81045 -81.5435 GPRESSURE: 253600 196.507 -183.111 -70.8798 -99.5417 -21.7151 39.6307 11.6365 11.8355 -31.8916 PRESSAVG: 253600 -0.232174 23.6531 29.5283 25.4288 4.42218 -27.9898 -30.315 -85.8637 -66.7112 GPRESSAVG: 253600 -2.99903 6.92542 22.6704 32.1354 2.91539 -17.7075 -35.8845 -101.919 -63.0557 TIMING: 253600 CPU: 803.978, 0.00311004/step Wall: 803.978, 0.00311004/step, 0.212865 hours remaining, 238.492188 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: 253600 4054.5689 20556.4479 14720.9173 234.1586 -203216.4825 3169.7881 114.8966 0.0000 52083.3225 -108282.3827 299.3236 -160365.7052 -107930.6413 298.9910 21.6874 47.6335 765017.7835 -20.8404 -21.0464 PRESSURE: 253640 199.731 -133.088 13.9973 -151.328 -184.579 75.7779 -4.2254 142.034 -16.4055 GPRESSURE: 253640 180.674 -234.852 -80.2196 -65.0363 -84.0948 53.8482 28.9677 71.1916 -28.2755 PRESSAVG: 253640 105.264 -14.1275 0.435414 -24.9055 -35.895 36.5789 -44.9474 54.2189 -74.2299 GPRESSAVG: 253640 107.02 -11.7635 9.83202 -24.9157 -33.5467 36.7153 -45.0125 59.8142 -77.2518 TIMING: 253640 CPU: 804.102, 0.00309993/step Wall: 804.102, 0.00309993/step, 0.212139 hours remaining, 238.492188 MB of memory in use. ENERGY: 253640 3955.9487 20489.4706 14768.9790 253.0645 -202807.7425 2879.3543 109.2120 0.0000 52012.2928 -108339.4205 298.9154 -160351.7133 -107976.6279 298.8317 -0.4179 22.7679 765217.9500 -1.6204 -1.2595 PRESSURE: 253680 115.047 127.058 247.868 88.6326 -72.984 110.126 227.239 193.134 -291.215 GPRESSURE: 253680 91.0872 136.181 162.747 102.841 -66.1083 140.325 191.7 141.335 -173.555 PRESSAVG: 253680 19.1201 -30.6941 77.9712 -58.034 -52.5219 -28.6947 65.7219 50.318 19.654 GPRESSAVG: 253680 16.3224 -26.1203 72.1925 -65.0596 -49.8028 -25.1331 62.8866 48.959 20.7281 TIMING: 253680 CPU: 804.226, 0.00310095/step Wall: 804.226, 0.00310095/step, 0.212174 hours remaining, 238.492188 MB of memory in use. ENERGY: 253680 3969.1283 20485.3670 14701.8950 268.5869 -203215.8660 2995.2619 110.1350 0.0000 52415.6840 -108269.8079 301.2337 -160685.4919 -107909.7180 299.7999 -83.0508 -49.5254 765143.9167 -4.5826 -4.2508 PRESSURE: 253720 -243.261 -141.471 141.489 -143.08 196.165 -61.1887 132.511 62.1898 -100.602 GPRESSURE: 253720 -161.447 -157.728 126.304 -176.566 223.077 12.9093 79.9866 175.859 -127.896 PRESSAVG: 253720 107.872 140.533 2.46626 115.115 -4.97694 97.9981 -7.11023 194.522 -26.2626 GPRESSAVG: 253720 111.02 136.459 10.9035 125.948 -4.82586 94.5631 -4.48379 199.037 -30.5752 TIMING: 253720 CPU: 804.35, 0.0031085/step Wall: 804.35, 0.0031085/step, 0.212656 hours remaining, 238.492188 MB of memory in use. ENERGY: 253720 4002.3478 20360.9573 14705.8779 246.2621 -203389.4088 3367.8294 121.9522 0.0000 52344.2995 -108239.8826 300.8234 -160584.1821 -107868.8590 299.9165 -49.2326 -22.0886 765576.7128 25.5441 25.2064 PRESSURE: 253760 19.4849 36.8379 39.4083 96.9807 -272.652 96.3554 31.1954 202.021 -209.374 GPRESSURE: 253760 81.4479 105.663 89.4633 119.454 -190.634 104.285 121.031 276.37 -249.178 PRESSAVG: 253760 -1.81819 -19.6738 10.6285 9.34003 -85.5363 -98.115 -6.44291 19.9967 -49.0202 GPRESSAVG: 253760 -3.62856 -17.0789 2.74613 9.24568 -81.5452 -98.5955 -7.02211 19.7066 -49.0509 TIMING: 253760 CPU: 804.474, 0.00310144/step Wall: 804.474, 0.00310144/step, 0.212138 hours remaining, 238.546875 MB of memory in use. ENERGY: 253760 4047.7468 20385.2755 14703.7658 234.8135 -202835.9665 2940.7758 104.0590 0.0000 52170.3151 -108249.2149 299.8235 -160419.5301 -107884.6084 299.3247 -154.1805 -119.4546 765303.7940 -45.4582 -44.7415 PRESSURE: 253800 -358.616 -143.234 -100.164 -98.7094 85.8246 -245.1 -158.522 -179.358 -94.6213 GPRESSURE: 253800 -369.701 -192.299 -125.047 -61.8591 84.7592 -222.821 -77.7112 -137.89 -7.80699 PRESSAVG: 253800 -57.0807 -24.0754 -64.273 35.7243 -5.42969 -85.2542 -99.3041 2.58993 -13.8068 GPRESSAVG: 253800 -51.8455 -22.358 -64.4155 27.3326 -17.4612 -79.6846 -99.1882 -2.33389 -8.78163 TIMING: 253800 CPU: 804.598, 0.00308676/step Wall: 804.598, 0.00308677/step, 0.2111 hours remaining, 238.546875 MB of memory in use. ENERGY: 253800 3989.2759 20555.4188 14686.8046 253.6010 -202802.4580 2877.3384 111.9171 0.0000 52138.8891 -108189.2130 299.6429 -160328.1021 -107824.2364 299.7802 -122.4709 -97.5829 765490.0990 -25.4391 -26.0295 PRESSURE: 253840 -42.6274 63.2829 -179.876 103.407 -83.7098 180.32 -244.825 175.438 -284.239 GPRESSURE: 253840 -55.1543 52.2978 -216.105 141.596 -8.49569 121.337 -169.073 147.486 -260.799 PRESSAVG: 253840 -104.729 30.8212 -76.9591 70.4239 111.743 -157.762 -140.058 -124.55 -14.1962 GPRESSAVG: 253840 -112.009 32.0401 -73.6135 75.7421 121.263 -163.119 -143.113 -125.883 -16.721 TIMING: 253840 CPU: 804.721, 0.00307647/step Wall: 804.721, 0.00307647/step, 0.210362 hours remaining, 238.546875 MB of memory in use. ENERGY: 253840 3988.5706 20493.4292 14625.3996 229.6422 -202791.9386 2872.9202 123.1768 0.0000 52246.4319 -108212.3681 300.2610 -160458.8000 -107853.6733 300.5552 -136.8586 -108.1496 766012.3411 -2.3941 -2.4890 PRESSURE: 253880 -13.127 -80.0367 -46.4826 -76.057 -114.778 -264.187 -103.203 -307.745 -131.285 GPRESSURE: 253880 99.5576 -190.347 -39.0698 -69.1293 -115.491 -123.868 -105.208 -129.421 -147.786 PRESSAVG: 253880 34.4757 -38.4414 -115.228 -11.2615 -64.4354 75.305 -171.895 31.1231 17.8438 GPRESSAVG: 253880 31.6703 -45.3576 -118.438 -12.3468 -65.1983 77.1925 -164.539 40.3054 20.8442 TIMING: 253880 CPU: 804.845, 0.00309317/step Wall: 804.845, 0.00309317/step, 0.21147 hours remaining, 238.546875 MB of memory in use. ENERGY: 253880 3965.7679 20558.1027 14720.0532 260.9986 -202808.4885 2984.5345 119.4619 0.0000 51859.9775 -108339.5921 298.0400 -160199.5697 -107979.9506 299.0174 -86.3965 -54.5732 765472.5185 -4.0387 -4.2279 PRESSURE: 253920 -6.97573 -69.2431 150.02 -94.4546 1.67992 143.646 95.3699 175.683 498.281 GPRESSURE: 253920 53.4068 -106.627 189.19 -45.1709 55.6484 44.3214 -29.8184 88.1183 454.58 PRESSAVG: 253920 55.3222 13.8249 2.4055 -0.732492 -1.61647 -84.6889 -60.2523 -79.9751 -14.6228 GPRESSAVG: 253920 62.6998 8.78095 1.84986 11.6129 -7.12381 -93.3594 -66.1962 -86.7986 -16.7507 TIMING: 253920 CPU: 804.969, 0.00311424/step Wall: 804.969, 0.00311424/step, 0.212876 hours remaining, 238.546875 MB of memory in use. ENERGY: 253920 4003.1846 20623.9658 14691.9109 230.8315 -203016.8728 3154.9029 119.1426 0.0000 51886.5699 -108306.3646 298.1928 -160192.9345 -107937.9158 298.7964 164.3285 187.8784 764683.9182 13.0276 12.9418 PRESSURE: 253960 -241.694 160.964 -37.4505 166.876 187.955 -93.0609 -105.462 -106.646 -558.076 GPRESSURE: 253960 -181.587 47.9859 -96.6008 231.613 140.35 -45.4527 -207.979 -140.544 -485.68 PRESSAVG: 253960 -11.897 -5.32477 -91.3131 -18.0454 -40.7112 49.5252 -150.565 64.8646 83.2757 GPRESSAVG: 253960 -20.4291 -4.91909 -94.193 -32.7349 -35.9088 64.5793 -141.976 57.5175 85.8628 TIMING: 253960 CPU: 805.093, 0.00309083/step Wall: 805.093, 0.00309083/step, 0.211241 hours remaining, 238.566406 MB of memory in use. ENERGY: 253960 4027.6419 20658.6360 14691.5933 263.2708 -202577.4809 2763.2948 119.3357 0.0000 51721.6241 -108332.0843 297.2449 -160053.7084 -107969.1144 298.9162 -203.9385 -175.6390 766575.7155 10.2225 9.8417 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 -140.174 -140.716 -17.1462 -106.474 -401.085 236.399 -48.4165 181.553 38.0382 GPRESSURE: 254000 -155.706 -171.935 -89.0431 -145.806 -313.046 168.517 43.1962 177.891 44.9665 PRESSAVG: 254000 50.902 -54.5603 -48.68 -33.2362 11.2302 5.4764 -99.4361 -31.4275 -21.3407 GPRESSAVG: 254000 50.1873 -45.8241 -43.6585 -29.3824 15.3246 -1.94779 -99.4557 -22.2785 -23.9873 TIMING: 254000 CPU: 805.305, 0.00529524/step Wall: 805.305, 0.00529524/step, 0.361841 hours remaining, 238.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 254000 4035.7187 20576.7634 14706.0359 270.0795 -202903.2862 2913.8057 116.3763 0.0000 51912.6178 -108371.8890 298.3425 -160284.5069 -108026.5550 299.1144 -167.7404 -141.2621 766059.2754 13.5972 13.8416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 254000 PRESSURE: 254040 -112.389 -263.083 -23.6385 -248.929 -486.12 -138.824 48.1898 -275.98 -156.725 GPRESSURE: 254040 -104.024 -234.377 -76.1858 -295.171 -463.187 -64.3682 95.9798 -101.824 -118.936 PRESSAVG: 254040 109.531 -112.126 -41.7135 -79.1059 -94.1155 5.8716 -19.708 -99.0444 -8.66815 GPRESSAVG: 254040 112.399 -110.672 -40.178 -76.248 -101.661 23.6486 -28.5903 -100.864 -3.06378 TIMING: 254040 CPU: 805.44, 0.00338592/step Wall: 805.44, 0.00338592/step, 0.231333 hours remaining, 238.570312 MB of memory in use. ENERGY: 254040 4056.7071 20476.3518 14739.4153 238.3364 -202613.2133 2617.2927 119.5401 0.0000 51955.5517 -108410.0181 298.5893 -160365.5699 -108046.6908 299.2313 -251.7447 -228.7156 766865.7449 2.2492 2.5580 PRESSURE: 254080 -65.4787 -27.9206 -200.755 10.7498 -157.452 197.464 -100.94 55.5994 -2.20836 GPRESSURE: 254080 -81.5363 -49.485 -192.132 -21.7503 -82.2388 145.291 -108.538 -77.702 47.3016 PRESSAVG: 254080 48.6853 -83.7214 -159.383 -60.8836 -14.9128 53.7218 -72.6956 -85.3315 2.87094 GPRESSAVG: 254080 54.5382 -78.5835 -166.594 -65.0428 -17.773 29.1582 -69.1137 -83.1745 -1.42139 TIMING: 254080 CPU: 805.563, 0.00308278/step Wall: 805.563, 0.00308278/step, 0.210588 hours remaining, 238.566406 MB of memory in use. ENERGY: 254080 3913.3785 20282.5837 14626.9932 240.7378 -202684.6750 2866.4726 116.6911 0.0000 52258.6881 -108379.1300 300.3314 -160637.8181 -107997.0283 298.9076 -75.0464 -38.8245 765752.0124 12.2145 11.7813 PRESSURE: 254120 -104.319 31.9341 -47.2124 71.7103 -166.587 146.712 27.9284 0.359429 -196.947 GPRESSURE: 254120 -122.47 94.4995 37.3397 40.9956 -160.951 177.235 116.208 20.9675 -107.27 PRESSAVG: 254120 103.262 -25.2242 -123.443 12.4451 -88.2632 91.5491 -47.9691 -48.2775 11.1095 GPRESSAVG: 254120 93.627 -33.4012 -111.54 21.8325 -82.2865 99.6796 -47.7681 -54.0883 15.6884 TIMING: 254120 CPU: 805.687, 0.00308319/step Wall: 805.687, 0.00308319/step, 0.210582 hours remaining, 238.566406 MB of memory in use. ENERGY: 254120 4003.0824 20478.1668 14637.9889 253.9214 -202869.7775 2960.9643 114.0505 0.0000 52071.4663 -108350.1370 299.2554 -160421.6033 -107979.0232 298.6941 -155.9510 -130.2305 765810.0901 8.7027 9.0096 PRESSURE: 254160 -292.473 -132.191 -33.7562 -125.976 -393.438 11.7558 -34.7776 -54.2217 243.405 GPRESSURE: 254160 -240.951 -204.863 -106.419 -101.767 -386.384 -30.675 -124.603 -94.2994 256.615 PRESSAVG: 254160 -65.194 -11.9537 -96.6672 21.9917 -50.5364 7.80412 -42.019 -95.248 46.9697 GPRESSAVG: 254160 -60.2472 -13.7642 -110.207 20.1207 -53.6 10.6141 -49.7172 -97.2928 45.9893 TIMING: 254160 CPU: 805.81, 0.00308922/step Wall: 805.81, 0.00308922/step, 0.210959 hours remaining, 238.566406 MB of memory in use. ENERGY: 254160 3979.4883 20511.0512 14690.0453 261.1057 -202644.3933 2675.9429 112.7984 0.0000 51873.8690 -108540.0925 298.1198 -160413.9614 -108185.8202 298.1294 -147.5023 -123.5735 766475.5351 -22.9202 -22.6193 PRESSURE: 254200 296.448 79.9515 99.4994 51.0086 -29.8445 -168.289 11.416 -133.758 -27.432 GPRESSURE: 254200 274.983 200.895 175.248 19.058 2.88531 -152.142 14.5966 -71.7805 29.3036 PRESSAVG: 254200 10.2004 -2.78388 28.6741 -22.4011 47.86 -5.36238 -21.6108 -13.4739 -14.0477 GPRESSAVG: 254200 11.8474 8.47545 36.5523 -32.6272 48.898 -11.9316 -22.6647 -4.19568 -15.9387 TIMING: 254200 CPU: 805.934, 0.00308426/step Wall: 805.934, 0.00308426/step, 0.210587 hours remaining, 238.566406 MB of memory in use. ENERGY: 254200 4002.5086 20549.0142 14615.6809 238.8479 -203096.7891 2934.7459 101.5685 0.0000 52135.5108 -108518.9122 299.6235 -160654.4230 -108152.9338 298.5267 79.7240 102.3905 765299.2796 14.6709 14.9356 PRESSURE: 254240 445.232 21.9895 -248.229 -27.6911 29.4479 -183.367 -319.065 -173.831 225.057 GPRESSURE: 254240 468.554 78.763 -237.323 106.605 65.6921 -318.153 -187.808 -192.305 255.233 PRESSAVG: 254240 -25.4452 45.6271 38.3497 10.5605 -35.9134 -152.483 -55.1234 -126.948 -31.2677 GPRESSAVG: 254240 -26.4673 36.4102 39.9522 17.3828 -37.4448 -156.69 -48.7471 -133.217 -28.8026 TIMING: 254240 CPU: 806.058, 0.0031006/step Wall: 806.058, 0.0031006/step, 0.211667 hours remaining, 238.566406 MB of memory in use. ENERGY: 254240 3943.4538 20545.0598 14725.5959 254.2919 -203113.2413 2967.6016 112.4561 0.0000 52066.1400 -108498.6421 299.2248 -160564.7821 -108137.3771 299.5353 233.2456 263.1598 764462.9276 -30.8755 -30.9049 PRESSURE: 254280 149.306 322.336 51.6033 298.553 170.231 60.1917 -44.1792 61.6542 178.084 GPRESSURE: 254280 188.003 229.71 129.304 306.649 160.607 47.2701 -0.389567 6.34165 240.209 PRESSAVG: 254280 -18.418 52.8691 -11.3376 4.04976 -47.3988 -19.6631 -88.8017 -20.3718 -32.7964 GPRESSAVG: 254280 -15.842 53.1975 -17.606 5.35246 -47.9177 -10.0893 -83.1744 -22.8709 -33.8496 TIMING: 254280 CPU: 806.182, 0.00309728/step Wall: 806.182, 0.00309728/step, 0.211407 hours remaining, 238.570312 MB of memory in use. ENERGY: 254280 3979.4912 20545.4258 14680.3381 236.8687 -203315.1418 3071.6281 123.7387 0.0000 52249.6530 -108427.9982 300.2795 -160677.6512 -108062.8500 299.0874 165.8736 196.2729 763031.7460 -32.8711 -32.5364 PRESSURE: 254320 353.841 -147.106 -35.168 -128.29 -299.4 33.4346 -106.628 -10.0349 -53.5246 GPRESSURE: 254320 337.345 -112.007 -28.1036 30.7739 -275.143 22.0167 -115.112 -47.3895 -6.04057 PRESSAVG: 254320 97.0797 -26.87 120.977 -25.6083 17.9001 -15.8316 39.8563 -29.11 -0.184182 GPRESSAVG: 254320 89.0427 -21.8914 127.612 -25.3787 22.6883 -16.1582 26.6961 -29.0077 1.78009 TIMING: 254320 CPU: 806.305, 0.00308883/step Wall: 806.305, 0.00308884/step, 0.210796 hours remaining, 238.570312 MB of memory in use. ENERGY: 254320 3955.0075 20646.0991 14705.5390 240.8071 -203154.8146 3036.5275 130.8035 0.0000 51995.2521 -108444.7788 298.8174 -160440.0309 -108081.6258 298.8470 0.3055 18.7206 762842.9235 38.2652 37.8370 PRESSURE: 254360 168.657 137.825 328.103 200.385 117.547 34.6283 278.284 -57.1652 -199.516 GPRESSURE: 254360 155.979 153.936 348.833 225.93 126.664 86.9736 250.003 -51.6167 -115.372 PRESSAVG: 254360 117.693 15.9193 123.634 58.2114 -45.9411 62.3984 54.107 -13.286 49.8452 GPRESSAVG: 254360 123.171 12.1634 116.795 58.3492 -42.7378 57.7113 64.3496 -9.70345 43.4736 TIMING: 254360 CPU: 806.429, 0.00310638/step Wall: 806.429, 0.00310638/step, 0.211958 hours remaining, 238.570312 MB of memory in use. ENERGY: 254360 3936.8179 20524.2350 14738.6018 226.1254 -203092.9608 2927.9676 116.4312 0.0000 52246.3363 -108376.4456 300.2604 -160622.7819 -108008.4722 299.5744 28.8961 55.7571 762102.9775 40.5323 41.3022 PRESSURE: 254400 -133.338 -23.923 31.5434 11.5576 -145.953 162.245 -0.0631143 75.6789 12.5337 GPRESSURE: 254400 -121.714 -46.9002 77.225 -13.877 -120.287 124.786 31.9627 -64.6277 33.4996 PRESSAVG: 254400 75.4014 -87.9167 41.8715 -36.0619 -22.8493 -9.01622 11.807 -88.8203 18.8238 GPRESSAVG: 254400 79.5585 -87.5412 45.0656 -36.8399 -30.3074 -10.5539 10.8284 -91.4204 21.8526 TIMING: 254400 CPU: 806.554, 0.00312349/step Wall: 806.554, 0.00312349/step, 0.213092 hours remaining, 238.570312 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: 254400 4050.4749 20620.5645 14753.2073 231.0215 -203117.4069 2794.7981 114.6054 0.0000 52175.0011 -108377.7341 299.8504 -160552.7351 -108026.3199 300.1507 -88.9191 -69.5005 762429.8657 23.7920 23.7013 PRESSURE: 254440 132.508 -223.563 101.676 -196.764 -412.693 147.552 37.5458 84.9702 73.9364 GPRESSURE: 254440 142.725 -253.683 111.71 -101.991 -377.551 150.797 4.85732 184.953 122.799 PRESSAVG: 254440 119.227 -69.4042 40.7376 -35.7189 -118.056 113.756 -1.66564 40.4707 4.74524 GPRESSAVG: 254440 116.676 -53.5375 40.1263 -40.0037 -118.854 115.12 -6.89666 54.2456 8.09461 TIMING: 254440 CPU: 806.678, 0.00309052/step Wall: 806.678, 0.00309052/step, 0.210808 hours remaining, 238.566406 MB of memory in use. ENERGY: 254440 4048.3454 20563.9027 14664.5637 249.2641 -202973.0122 2854.3962 122.4154 0.0000 52047.6366 -108422.4881 299.1185 -160470.1247 -108060.9953 299.6652 -68.7495 -37.3425 763703.8631 1.9721 1.9722 PRESSURE: 254480 -304.052 234.728 127.938 259.23 -257.523 41.0382 48.7826 9.75685 294.634 GPRESSURE: 254480 -248.496 216.023 171.3 330.698 -195.091 122.724 -15.2662 35.6515 243.841 PRESSAVG: 254480 48.481 -21.2031 116.239 6.05244 -111.386 91.0423 36.0451 45.3209 18.9337 GPRESSAVG: 254480 42.3181 -41.186 116.868 10.7063 -107.915 91.1523 30.3074 36.1626 20.3385 TIMING: 254480 CPU: 806.802, 0.00310058/step Wall: 806.802, 0.00310057/step, 0.211459 hours remaining, 238.566406 MB of memory in use. ENERGY: 254480 3983.2316 20372.9276 14681.3080 234.9003 -202933.2017 2845.9278 103.5368 0.0000 52255.2830 -108456.0867 300.3118 -160711.3696 -108087.8015 299.6119 -88.9803 -66.5819 764319.1361 -14.6572 -15.0862 PRESSURE: 254520 -445.635 -50.8304 304.458 -29.4411 -272.769 177.971 209.981 121.824 -225.308 GPRESSURE: 254520 -386.424 -32.0996 348.37 -2.57971 -233.303 224.549 80.0675 13.941 -236.966 PRESSAVG: 254520 -1.74178 11.387 -11.5516 34.1728 -102.457 61.0156 -91.6049 14.4111 -47.6619 GPRESSAVG: 254520 3.06432 19.7683 -9.87274 29.1654 -103.046 66.6991 -86.5531 3.74699 -51.2793 TIMING: 254520 CPU: 806.925, 0.00307937/step Wall: 806.925, 0.00307938/step, 0.20998 hours remaining, 238.566406 MB of memory in use. ENERGY: 254520 4056.2719 20616.3089 14667.5246 234.9324 -203192.8741 2902.0499 117.5348 0.0000 52218.0193 -108380.2323 300.0977 -160598.2516 -108017.5203 299.4105 -314.5705 -285.5642 765022.4316 -50.6202 -50.4205 PRESSURE: 254560 -310.883 -109.281 -22.3004 -76.8142 -220.273 99.1763 -121.333 72.2866 -453.008 GPRESSURE: 254560 -173.897 -72.0979 -70.1716 -60.4347 -264.594 60.6657 -159.863 51.4992 -473.463 PRESSAVG: 254560 123.722 11.0858 89.4574 37.8589 -88.6066 77.3175 -11.6878 34.5668 29.8129 GPRESSAVG: 254560 122.102 18.2431 84.5981 39.554 -92.6854 72.1573 -10.778 33.8752 34.6658 TIMING: 254560 CPU: 807.05, 0.00312934/step Wall: 807.05, 0.00312934/step, 0.213352 hours remaining, 238.566406 MB of memory in use. ENERGY: 254560 3985.3619 20572.3300 14709.9461 243.8883 -203388.1770 2955.6984 116.8451 0.0000 52329.3143 -108474.7929 300.7373 -160804.1072 -108104.7367 299.8715 -328.0547 -303.9844 763792.8065 21.6426 21.3608 PRESSURE: 254600 -116.692 -42.7613 44.756 -10.7814 -143.843 3.51993 -58.3779 -30.3561 64.5501 GPRESSURE: 254600 -76.6012 2.02193 159.037 -20.2163 -131.393 114.976 -34.2211 93.6597 73.4957 PRESSAVG: 254600 92.288 18.1824 9.77883 51.0546 -58.7324 20.8158 -80.9989 5.51247 -16.4566 GPRESSAVG: 254600 95.0536 8.36283 16.8891 43.3535 -58.6589 26.0339 -90.8944 13.2133 -21.1933 TIMING: 254600 CPU: 807.175, 0.00310695/step Wall: 807.175, 0.00310695/step, 0.21179 hours remaining, 238.566406 MB of memory in use. ENERGY: 254600 4056.8540 20588.0166 14735.1789 228.6300 -202824.7396 2741.6566 127.3975 0.0000 51910.2088 -108436.7973 298.3287 -160347.0061 -108072.7501 299.3958 -65.3282 -44.8327 764600.3513 5.6997 5.0671 PRESSURE: 254640 33.4682 -56.4184 132.046 -41.4959 223.258 81.4076 44.588 63.4857 147.25 GPRESSURE: 254640 114.337 61.3795 65.2278 12.5723 180.668 149.898 -16.3229 11.9669 187.624 PRESSAVG: 254640 -69.7218 63.4726 128.944 89.6799 -76.0297 48.0671 24.2104 17.5484 49.1688 GPRESSAVG: 254640 -74.4355 67.1056 127.502 95.3942 -72.6377 46.9567 36.5337 22.5971 51.9059 TIMING: 254640 CPU: 807.298, 0.00309037/step Wall: 807.298, 0.00309037/step, 0.210626 hours remaining, 238.566406 MB of memory in use. ENERGY: 254640 4003.6010 20379.8936 14712.8180 251.3586 -203295.1339 3183.9756 121.2586 0.0000 52183.0949 -108459.1335 299.8970 -160642.2283 -108084.2240 298.9971 134.6587 160.8762 763423.0246 -32.1942 -31.7224 PRESSURE: 254680 -8.59928 155.135 136.041 130.503 -278.553 -53.5379 45.244 -81.4461 200.582 GPRESSURE: 254680 -0.718336 -12.4043 159.564 128.984 -144.568 -2.0817 65.1326 -4.3334 122.409 PRESSAVG: 254680 -41.94 85.4028 103.246 79.2803 -27.0439 -11.969 14.235 -50.5714 -24.2062 GPRESSAVG: 254680 -36.2257 80.8495 95.6921 79.836 -29.0848 -4.5527 12.9466 -54.4011 -27.4571 TIMING: 254680 CPU: 807.422, 0.00308136/step Wall: 807.422, 0.00308136/step, 0.209978 hours remaining, 238.566406 MB of memory in use. ENERGY: 254680 3966.0751 20523.3327 14768.8059 247.0533 -202767.1817 2769.0934 111.2364 0.0000 51909.3546 -108472.2303 298.3238 -160381.5849 -108115.7539 298.8200 -28.8567 -7.6261 764093.4887 -31.0634 -30.9225 PRESSURE: 254720 119.281 -20.437 243.646 -61.054 -80.3891 154.251 152.704 120.764 -139.25 GPRESSURE: 254720 192.659 84.7455 204.824 1.91636 -57.1701 196.116 135.181 34.1902 -162.573 PRESSAVG: 254720 55.2244 50.4902 113.83 16.7355 -49.0907 -39.527 17.592 -58.3808 -26.6098 GPRESSAVG: 254720 54.0999 48.6787 120.408 12.7087 -51.4297 -51.3583 13.942 -62.8005 -22.3625 TIMING: 254720 CPU: 807.545, 0.00309097/step Wall: 807.545, 0.00309097/step, 0.210598 hours remaining, 238.566406 MB of memory in use. ENERGY: 254720 3922.0872 20541.4648 14738.6521 248.0170 -203052.8419 2986.6118 115.1401 0.0000 52019.1385 -108481.7304 298.9547 -160500.8689 -108112.2559 299.2733 -33.4527 -9.0279 764358.1927 -6.8254 -6.5641 PRESSURE: 254760 -25.3905 120.464 -140.014 94.2441 -71.6702 -181.38 -225.182 -255.088 79.6478 GPRESSURE: 254760 73.8477 157.896 -31.2287 126.781 -62.9103 -99.8171 -135.193 -334.663 74.6936 PRESSAVG: 254760 40.8613 46.036 70.0884 10.5017 -88.8479 44.8943 -11.4906 -5.69311 -45.5166 GPRESSAVG: 254760 38.5364 60.0756 73.3048 9.64936 -83.5692 52.1439 -14.0392 -6.24817 -47.5788 TIMING: 254760 CPU: 807.669, 0.00310609/step Wall: 807.669, 0.00310609/step, 0.211594 hours remaining, 238.566406 MB of memory in use. ENERGY: 254760 4015.4427 20405.6999 14643.0677 236.9661 -202893.5207 2893.1055 121.9078 0.0000 51974.5462 -108602.7847 298.6984 -160577.3309 -108232.4232 298.9051 -5.8043 28.5437 764807.2865 -31.1677 -30.8705 PRESSURE: 254800 -198.928 185.487 -61.7783 157.74 -371.856 52.6932 -65.4692 -4.11101 -65.4289 GPRESSURE: 254800 -143.86 -19.6159 -110.74 119.543 -332.378 109.742 -111.079 36.046 -74.9643 PRESSAVG: 254800 -8.86802 89.9175 -35.7008 52.8346 -25.4855 102.575 -87.4579 33.359 43.9966 GPRESSAVG: 254800 -5.27525 78.0406 -42.6278 56.6607 -31.4322 100.395 -82.6275 37.1616 45.406 TIMING: 254800 CPU: 807.793, 0.0030969/step Wall: 807.793, 0.0030969/step, 0.210934 hours remaining, 238.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 254800 3951.8984 20273.8083 14679.3497 241.7966 -202601.7261 2656.5233 122.2914 0.0000 52149.3543 -108526.7041 299.7031 -160676.0584 -108157.4498 298.6850 -212.0710 -183.7342 764812.3497 3.2143 2.8995 PRESSURE: 254840 -34.8927 218.917 -122.542 175.758 -54.1852 -78.3429 -124.577 -74.7557 478.644 GPRESSURE: 254840 -15.5656 195.432 -156.813 251.468 32.2223 -43.5672 -1.02058 46.8843 448.613 PRESSAVG: 254840 62.9704 42.6208 -99.1328 17.1875 -93.5699 14.9859 -94.7419 -4.29688 -41.293 GPRESSAVG: 254840 65.534 48.6872 -96.5742 21.5009 -96.5601 11.5148 -95.9947 -2.78557 -42.6728 TIMING: 254840 CPU: 807.917, 0.00308826/step Wall: 807.917, 0.00308826/step, 0.21031 hours remaining, 238.566406 MB of memory in use. ENERGY: 254840 4024.2581 20433.2571 14695.8094 265.9800 -203359.6741 3104.6281 121.5463 0.0000 52236.8507 -108477.3444 300.2059 -160714.1952 -108110.0461 299.5963 129.8555 155.0900 763738.9822 -23.9642 -24.5663 PRESSURE: 254880 236.712 25.757 -181.392 11.5214 -65.07 98.3928 -192.77 126.925 -163.375 GPRESSURE: 254880 273.978 44.5676 -132.63 -152.594 -49.5219 9.08394 -212.671 205.655 -136.673 PRESSAVG: 254880 112.043 8.77445 -82.722 -15.9872 -55.2512 -8.34588 -84.1344 0.120438 47.7447 GPRESSAVG: 254880 101.459 4.05115 -86.297 -19.696 -42.5883 4.5625 -80.0382 -6.33981 47.0098 TIMING: 254880 CPU: 808.04, 0.00308403/step Wall: 808.04, 0.00308403/step, 0.209988 hours remaining, 238.566406 MB of memory in use. ENERGY: 254880 3976.7500 20578.8317 14699.3119 249.1869 -203017.7162 2923.7979 119.6092 0.0000 52033.9930 -108436.2356 299.0401 -160470.2286 -108071.3763 299.7554 2.7557 29.2610 764377.5789 34.8456 35.2934 PRESSURE: 254920 58.2624 -28.0404 -92.9546 -72.6044 145.996 -26.9889 -131.271 16.6145 -55.7848 GPRESSURE: 254920 118.212 -48.631 -65.3304 -41.7957 137.696 64.8183 -131.067 -43.0043 -46.2666 PRESSAVG: 254920 52.287 -43.3965 -62.9571 -77.8471 -4.9786 -5.66427 -88.1331 42.2332 56.2197 GPRESSAVG: 254920 66.3579 -38.1955 -57.548 -78.2564 -9.96587 -18.6248 -92.0584 40.2887 47.5249 TIMING: 254920 CPU: 808.164, 0.00308567/step Wall: 808.164, 0.00308566/step, 0.210065 hours remaining, 238.566406 MB of memory in use. ENERGY: 254920 3957.4661 20565.7628 14653.4922 281.8113 -203213.0952 2801.3719 108.1663 0.0000 52282.1904 -108562.8343 300.4665 -160845.0248 -108205.9335 299.2712 49.4912 69.8802 762271.4310 34.5093 34.6390 PRESSURE: 254960 -109.407 -42.483 -264.084 -75.3798 -195.515 96.2543 -278.286 76.6073 -108.201 GPRESSURE: 254960 -49.4058 -109.802 -203.662 -77.2154 -209.366 88.6448 -314.862 41.4081 -53.2349 PRESSAVG: 254960 35.3422 46.75 -72.915 6.61572 -215.918 -45.1352 -101.704 -36.0056 -26.5645 GPRESSAVG: 254960 28.5473 42.1186 -75.5124 16.5222 -218.057 -41.8568 -95.7356 -28.4326 -16.4769 TIMING: 254960 CPU: 808.289, 0.00312634/step Wall: 808.289, 0.00312634/step, 0.2128 hours remaining, 238.566406 MB of memory in use. ENERGY: 254960 3995.8693 20497.9528 14670.6252 249.9987 -203139.0804 3086.4125 105.8691 0.0000 51952.8855 -108579.4675 298.5739 -160532.3529 -108221.2664 299.5134 -137.7078 -104.0022 764691.0850 -69.0467 -68.6622 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 27.4623 128.792 -42.6884 85.4656 -50.0068 -82.0126 -44.7596 -116.457 -130.664 GPRESSURE: 255000 -16.7641 100.418 -109.726 201.324 56.1991 -60.6389 -10.1533 -32.1877 -121.338 PRESSAVG: 255000 7.81079 33.8097 -90.6345 0.194381 33.4233 96.5604 -93.8886 58.9001 11.0656 GPRESSAVG: 255000 6.39146 36.9463 -100.632 -16.9998 36.7526 95.6657 -90.9786 48.3167 8.06982 TIMING: 255000 CPU: 808.51, 0.00552387/step Wall: 808.51, 0.00552387/step, 0.37593 hours remaining, 238.566406 MB of memory in use. ENERGY: 255000 3933.0611 20553.0105 14644.1283 266.8284 -203312.3306 3217.2743 114.4300 0.0000 52049.7438 -108533.8542 299.1306 -160583.5979 -108170.4074 298.8392 -51.0694 -27.3009 765733.5537 17.4332 17.0713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 PRESSURE: 255040 1.11221 -180.147 -1.20925 -181.183 -410.582 39.2846 -38.5884 27.8664 -79.0733 GPRESSURE: 255040 67.7018 -130.483 -67.0646 -111.201 -310.223 96.231 29.023 51.1658 -167.325 PRESSAVG: 255040 15.4091 1.40948 91.8876 -13.3505 -77.6421 -118.969 74.3874 -141.394 -0.73679 GPRESSAVG: 255040 17.0791 3.69183 102.288 -3.48008 -84.6487 -116.884 68.1269 -128.685 4.66346 TIMING: 255040 CPU: 808.661, 0.00378248/step Wall: 808.661, 0.00378248/step, 0.257376 hours remaining, 238.566406 MB of memory in use. ENERGY: 255040 4012.9110 20502.8046 14693.8741 268.6670 -203261.5890 3062.2548 115.2846 0.0000 52157.0362 -108448.7567 299.7472 -160605.7929 -108083.3585 299.2842 -162.8478 -136.6155 764751.4252 -20.9899 -20.9687 PRESSURE: 255080 -236.936 245.526 -99.1842 228.833 -56.3323 19.4147 -61.0629 -33.9132 -479.768 GPRESSURE: 255080 -192.771 139.187 -110.743 180.48 -141.001 18.2424 -87.2113 -25.6444 -359.111 PRESSAVG: 255080 -9.16228 -23.9142 -48.0912 -34.6337 -16.3313 -83.2754 -58.6111 -114.347 0.205937 GPRESSAVG: 255080 -10.0961 -43.5671 -41.9278 -29.5876 -13.803 -84.4356 -69.7248 -115.677 -2.02923 TIMING: 255080 CPU: 808.785, 0.00310811/step Wall: 808.785, 0.00310811/step, 0.211455 hours remaining, 238.566406 MB of memory in use. ENERGY: 255080 4068.5865 20595.7617 14686.0047 257.6675 -202893.1928 2827.4897 107.4345 0.0000 51944.4588 -108405.7893 298.5255 -160350.2482 -108056.2968 299.4710 -257.6788 -230.9610 765253.8389 -8.4292 -8.6428 PRESSURE: 255120 -158.946 -309.54 254.197 -293.416 -197.147 285.345 312.324 214.117 -487.31 GPRESSURE: 255120 -235.696 -151.546 219.612 -264.22 -62.8219 219.006 273.727 237.001 -449.244 PRESSAVG: 255120 3.97101 -10.8719 -65.8437 -5.15954 28.9292 95.3466 -14.6375 26.3103 30.9279 GPRESSAVG: 255120 6.37608 9.81293 -72.6726 -7.06906 28.1134 94.1075 -6.84586 18.989 30.5456 TIMING: 255120 CPU: 808.909, 0.00309999/step Wall: 808.909, 0.00309998/step, 0.210867 hours remaining, 238.566406 MB of memory in use. ENERGY: 255120 4125.9580 20492.7149 14626.6489 263.9178 -203543.3609 3150.4214 108.2136 0.0000 52364.5638 -108410.9225 300.9399 -160775.4863 -108042.5210 299.9482 -281.1345 -249.2539 764014.1452 21.2760 21.6784 PRESSURE: 255160 144.934 65.7914 -39.1632 54.5183 175.632 -121.742 33.9521 -141.978 29.0338 GPRESSURE: 255160 108.178 -41.6703 -94.5878 49.5666 196.881 -64.9027 -49.4052 -113.876 133.073 PRESSAVG: 255160 -24.031 -57.8914 -30.1996 -54.337 122.652 31.4749 36.2649 -10.4415 8.65291 GPRESSAVG: 255160 -25.372 -54.2183 -28.4552 -68.7919 128.074 28.0936 36.3474 -5.15896 4.78198 TIMING: 255160 CPU: 809.033, 0.00309707/step Wall: 809.033, 0.00309708/step, 0.210636 hours remaining, 238.566406 MB of memory in use. ENERGY: 255160 3991.8777 20525.6093 14711.7753 247.1808 -203141.5626 3153.5686 118.4536 0.0000 51960.4868 -108432.6106 298.6176 -160393.0973 -108061.8342 299.1554 116.5333 146.0439 764115.4242 35.7578 35.8280 PRESSURE: 255200 168.188 -126.889 42.9329 -152.768 -30.2359 -52.5341 114.262 -19.5431 -289.185 GPRESSURE: 255200 160.285 -29.6685 49.4169 -94.5876 108.283 -160.859 148.513 100.241 -344.863 PRESSAVG: 255200 -79.1841 98.5705 -42.2342 81.1845 -83.2405 -40.5325 32.9553 -40.3998 28.8138 GPRESSAVG: 255200 -79.4361 93.4183 -50.8663 89.614 -85.4794 -41.4738 37.1684 -41.3175 30.7919 TIMING: 255200 CPU: 809.157, 0.00309119/step Wall: 809.157, 0.00309118/step, 0.210201 hours remaining, 238.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 255200 3977.2959 20451.3668 14679.7084 247.9252 -203051.6696 2994.2631 104.4769 0.0000 52217.5212 -108379.1121 300.0948 -160596.6333 -108020.6968 299.3994 -50.4112 -25.4319 764425.5116 -44.5369 -44.7079 PRESSURE: 255240 -269.351 -2.98316 -270.151 -40.348 -412.29 2.34273 -202.293 2.57461 -448.008 GPRESSURE: 255240 -238.535 -15.0466 -373.568 67.381 -398.391 -18.2376 -344.842 -66.9779 -422.744 PRESSAVG: 255240 119.159 -50.8499 -78.8212 -83.4861 -211.122 -48.7687 -6.90587 -32.5145 -91.361 GPRESSAVG: 255240 120.115 -55.4982 -73.6013 -85.6923 -210.792 -47.697 -21.7732 -29.3953 -93.1069 TIMING: 255240 CPU: 809.28, 0.00308829/step Wall: 809.28, 0.00308829/step, 0.209969 hours remaining, 238.570312 MB of memory in use. ENERGY: 255240 3985.3740 20666.2755 14659.2217 246.1306 -203023.7561 2750.1971 109.2665 0.0000 52226.1836 -108381.1071 300.1446 -160607.2906 -108023.6811 300.1006 -376.5498 -353.2232 764330.4695 -61.1080 -61.2614 PRESSURE: 255280 22.9773 -53.0514 -66.5995 -84.4177 -311.134 -32.1784 -4.48579 -42.1299 -216.155 GPRESSURE: 255280 29.2658 -84.9166 -88.1136 -32.1704 -228.477 21.1997 66.7156 40.5094 -216.622 PRESSAVG: 255280 67.8805 3.56998 -143.478 -30.9563 15.0517 37.4779 -85.2496 37.3957 45.6679 GPRESSAVG: 255280 69.3572 -0.506135 -143.805 -20.4094 10.3912 46.4114 -74.0799 35.4654 49.1189 TIMING: 255280 CPU: 809.404, 0.003103/step Wall: 809.404, 0.003103/step, 0.210935 hours remaining, 238.566406 MB of memory in use. ENERGY: 255280 3977.7899 20542.6750 14681.9677 245.2364 -202766.1285 2857.3505 114.5195 0.0000 51896.1221 -108450.4675 298.2477 -160346.5895 -108086.5819 299.6651 -168.1038 -138.6111 765183.0738 42.8667 42.9557 PRESSURE: 255320 -41.1854 -220.89 -5.2835 -241.098 220.035 195.595 5.28633 142.632 -318.648 GPRESSURE: 255320 43.8266 -124.912 -68.4516 -181.735 160.666 117.553 -36.3041 272.392 -248.225 PRESSAVG: 255320 -25.0704 -19.0639 69.2987 -46.3687 -2.60186 191.659 107.085 150.745 -31.2063 GPRESSAVG: 255320 -27.4933 -14.8352 65.7224 -46.0485 1.55477 183.671 113.912 155.834 -32.7226 TIMING: 255320 CPU: 809.529, 0.00310398/step Wall: 809.529, 0.00310398/step, 0.210967 hours remaining, 238.566406 MB of memory in use. ENERGY: 255320 4037.7081 20571.8922 14658.7556 265.2572 -202998.3098 2962.3957 105.3317 0.0000 51987.2179 -108409.7514 298.7713 -160396.9694 -108055.5314 299.2691 -46.5992 -14.5777 764671.0831 -19.6262 -19.5537 PRESSURE: 255360 490.608 32.8564 83.1448 63.7744 62.2485 92.9231 33.5003 74.4315 347.139 GPRESSURE: 255360 439.996 -36.7356 127.954 -5.95788 223.672 58.3882 77.3567 33.1713 303.726 PRESSAVG: 255360 -24.0192 -11.563 87.3885 -0.793226 -48.3489 145.324 69.6112 98.9451 93.6557 GPRESSAVG: 255360 -20.5283 -11.8954 79.7008 -6.76546 -49.0376 137.002 74.7598 93.4433 90.7464 TIMING: 255360 CPU: 809.652, 0.00309235/step Wall: 809.652, 0.00309235/step, 0.210142 hours remaining, 238.566406 MB of memory in use. ENERGY: 255360 4024.3327 20649.9482 14617.6416 249.3984 -203023.6749 2902.8605 109.2000 0.0000 52063.7303 -108406.5632 299.2110 -160470.2935 -108049.3701 299.0195 299.9987 322.4645 763398.1411 7.0958 7.0602 PRESSURE: 255400 325.952 -128.312 62.8002 -116.492 172.543 161.853 11.6892 187.736 10.8581 GPRESSURE: 255400 430.114 -82.0248 -6.14913 -116.38 166.65 224.135 -102.229 221.201 -2.6536 PRESSAVG: 255400 90.9949 -81.5767 128.698 -51.9365 -45.656 6.69489 67.531 10.1448 23.5832 GPRESSAVG: 255400 85.1213 -75.8525 147.532 -47.2861 -41.1804 19.1834 53.973 12.2546 26.0302 TIMING: 255400 CPU: 809.775, 0.00307977/step Wall: 809.775, 0.00307977/step, 0.209253 hours remaining, 238.566406 MB of memory in use. ENERGY: 255400 3987.8410 20548.5453 14692.7204 253.6166 -202723.0259 2535.7884 117.1233 0.0000 52212.3506 -108375.0403 300.0651 -160587.3909 -108005.9339 299.4775 169.7844 198.0367 764316.7611 22.9741 23.3237 PRESSURE: 255440 -199.365 45.2837 42.5825 39.4231 -266.861 -296.59 38.6831 -286.864 132.454 GPRESSURE: 255440 -211.866 -31.8872 81.7711 -33.4161 -247.437 -256.836 23.4166 -196.66 206.244 PRESSAVG: 255440 34.6361 68.6543 83.2157 65.698 -96.3244 -83.5244 55.1789 -51.1068 -38.2394 GPRESSAVG: 255440 39.6299 59.375 83.1236 58.253 -100.83 -86.2893 53.8472 -65.6706 -37.5434 TIMING: 255440 CPU: 809.899, 0.00307652/step Wall: 809.899, 0.00307651/step, 0.208998 hours remaining, 238.566406 MB of memory in use. ENERGY: 255440 3989.3743 20651.2334 14696.5738 233.1026 -202824.3258 2835.5639 121.0674 0.0000 51896.1278 -108401.2824 298.2478 -160297.4102 -108047.2524 298.4193 -111.2570 -84.3529 765289.2112 -33.3092 -32.9145 PRESSURE: 255480 -315.459 -60.4419 242.025 -63.729 -227.928 67.9537 230.464 -8.89973 -459.326 GPRESSURE: 255480 -283.238 26.1451 212.958 -7.12557 -146.96 -72.1306 222.106 142.47 -484.589 PRESSAVG: 255480 117.93 13.8583 2.00771 12.4455 -50.3329 -2.98476 4.733 -32.9758 54.4666 GPRESSAVG: 255480 114.151 24.1199 -7.18025 14.992 -48.1246 -9.12399 12.8829 -10.2269 53.9492 TIMING: 255480 CPU: 810.022, 0.00309404/step Wall: 810.022, 0.00309404/step, 0.210154 hours remaining, 238.566406 MB of memory in use. ENERGY: 255480 4081.0210 20462.6965 14738.6717 250.9379 -203276.3887 3048.3249 126.7970 0.0000 52158.1199 -108409.8199 299.7534 -160567.9398 -108049.5954 299.2285 -334.2373 -304.9293 765325.1556 40.6880 39.9918 PRESSURE: 255520 -24.1439 141.719 -0.445945 112.232 -251.18 -112.56 -1.89206 -218.734 -57.8604 GPRESSURE: 255520 -4.40017 119.339 -15.7115 133.825 -182.359 -22.4955 -65.2687 -262.417 -78.5036 PRESSAVG: 255520 98.7217 -1.8088 -37.6755 -24.2568 29.2657 15.7209 -49.7787 -79.4208 42.765 GPRESSAVG: 255520 103.389 -7.72795 -35.0816 -28.9698 21.4358 14.5248 -49.5724 -87.9803 47.2194 TIMING: 255520 CPU: 810.146, 0.00308589/step Wall: 810.146, 0.00308588/step, 0.209566 hours remaining, 238.566406 MB of memory in use. ENERGY: 255520 4031.9188 20559.3887 14753.7155 239.8703 -203449.9501 3123.6013 126.9995 0.0000 52054.9176 -108559.5384 299.1603 -160614.4560 -108197.3132 298.7200 -111.0614 -88.4210 764994.3071 56.9175 57.3480 PRESSURE: 255560 22.7304 -108.239 288.146 -133.557 -111.26 -200.517 272.781 -218.33 -121.796 GPRESSURE: 255560 68.0385 -55.8374 242.785 -45.9356 -153.132 -237.618 251.96 -253.679 -38.4155 PRESSAVG: 255560 75.9377 37.8298 96.7013 12.8411 -81.3539 -109.937 96.7921 -176.271 -28.041 GPRESSAVG: 255560 72.5434 30.785 100.692 15.0538 -75.9231 -102.466 81.3703 -175.33 -29.2962 TIMING: 255560 CPU: 810.27, 0.0031037/step Wall: 810.27, 0.0031037/step, 0.210741 hours remaining, 238.566406 MB of memory in use. ENERGY: 255560 3983.6368 20663.5334 14726.7608 245.7785 -202745.8619 2642.5197 126.4628 0.0000 51839.0794 -108518.0905 297.9199 -160357.1699 -108166.6393 299.3871 -70.1086 -41.1698 764795.1430 -11.1524 -10.8920 PRESSURE: 255600 55.7019 302.783 -115.352 267.434 356.414 -103.101 -158.459 -69.6904 -9.09051 GPRESSURE: 255600 122.358 264.143 -120.857 102.105 306.689 -72.8006 -3.64305 -24.9086 36.5307 PRESSAVG: 255600 33.6097 56.6026 20.4225 24.2287 -41.7941 -126.46 -25.3391 -115.191 47.5335 GPRESSAVG: 255600 34.9655 62.4613 15.9231 31.0798 -41.2273 -132.255 -10.4852 -120.552 46.9545 TIMING: 255600 CPU: 810.394, 0.00309359/step Wall: 810.394, 0.00309359/step, 0.21002 hours remaining, 238.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 255600 3969.1029 20459.4297 14666.1299 248.8572 -202809.5696 2792.8951 115.7779 0.0000 52102.0886 -108455.2882 299.4314 -160557.3768 -108097.6181 298.7543 134.3418 155.1926 764928.7453 13.1164 13.5643 PRESSURE: 255640 206.575 43.7279 114.228 15.9809 -280.885 -215.262 127.783 -188.5 21.3752 GPRESSURE: 255640 132.67 130.233 86.3597 112.867 -81.4855 -225.769 111.396 -90.7363 -14.2034 PRESSAVG: 255640 10.922 108.88 16.2688 83.4165 -86.5658 -67.9171 13.7007 -23.342 34.7283 GPRESSAVG: 255640 9.4573 103.883 16.48 79.4505 -81.8588 -73.4338 7.56883 0.880372 32.4754 TIMING: 255640 CPU: 810.517, 0.00308293/step Wall: 810.517, 0.00308292/step, 0.209262 hours remaining, 238.566406 MB of memory in use. ENERGY: 255640 3989.8663 20454.3240 14653.1812 226.6694 -202997.2237 3056.7616 118.4446 0.0000 52019.6156 -108478.3609 298.9574 -160497.9764 -108115.5917 298.4716 -17.6451 12.3269 764051.8591 -13.6385 -13.3087 PRESSURE: 255680 72.9756 7.65951 45.1948 -75.1322 103.526 24.5975 119.648 16.2165 29.9743 GPRESSURE: 255680 176.791 -70.6314 20.3594 -151.068 46.0754 -54.568 22.1818 -20.657 78.5011 PRESSAVG: 255680 128.586 131.662 47.4416 67.9511 -109.805 -21.6609 85.3857 -9.73119 -77.2989 GPRESSAVG: 255680 130.387 137.281 50.0827 65.3203 -115.025 -7.25119 87.567 -31.3939 -72.8053 TIMING: 255680 CPU: 810.641, 0.00310724/step Wall: 810.641, 0.00310724/step, 0.210878 hours remaining, 238.566406 MB of memory in use. ENERGY: 255680 3957.1510 20430.0257 14657.3634 260.0066 -203030.4041 3020.4153 123.8208 0.0000 52111.1159 -108470.5054 299.4833 -160581.6213 -108116.6312 298.6492 68.8255 100.4558 763163.4511 -19.5059 -19.1477 PRESSURE: 255720 363.577 78.6251 -159.324 -9.32307 -248.525 -57.6507 -60.2832 -138.906 341.285 GPRESSURE: 255720 308.373 160.606 -177.59 37.1382 -131.619 -81.1705 21.2049 -24.9932 362.005 PRESSAVG: 255720 42.4146 -10.5612 -66.2007 -87.0436 -114.455 -44.3856 23.2652 -90.5923 24.7663 GPRESSAVG: 255720 46.1679 -14.8679 -61.0601 -83.2215 -114.155 -53.8273 20.3814 -73.992 18.9884 TIMING: 255720 CPU: 810.765, 0.0031062/step Wall: 810.765, 0.0031062/step, 0.210773 hours remaining, 238.566406 MB of memory in use. ENERGY: 255720 4055.8606 20492.9596 14701.0695 244.1013 -202904.7278 3055.9213 131.1664 0.0000 51752.3087 -108471.3404 297.4212 -160223.6491 -108102.6536 298.8203 152.1122 179.5868 764040.7959 -15.7582 -16.3328 PRESSURE: 255760 45.9652 -96.9785 -203.107 -146.753 34.1086 -158.04 -116.753 -189.857 87.686 GPRESSURE: 255760 117.841 -26.3214 -174.341 -146.511 23.971 -183.291 -15.8868 -112.77 114.843 PRESSAVG: 255760 105.396 43.1247 -140.353 -32.626 -57.484 -71.1378 -48.6756 -132.479 30.5472 GPRESSAVG: 255760 106.216 47.2768 -153.404 -33.6539 -61.2222 -60.3802 -51.0779 -149.383 33.8508 TIMING: 255760 CPU: 810.889, 0.00309957/step Wall: 810.889, 0.00309958/step, 0.210289 hours remaining, 238.566406 MB of memory in use. ENERGY: 255760 3976.3438 20531.0110 14723.8247 240.3974 -203232.6851 2993.7520 117.1846 0.0000 52154.0071 -108496.1645 299.7298 -160650.1716 -108134.7572 299.2004 55.9200 85.5515 763463.1570 26.1529 26.2816 PRESSURE: 255800 -185.074 -136.48 98.5675 -107.961 -167.392 141.756 186.026 131.443 250.101 GPRESSURE: 255800 -194.678 -165.377 164.607 -59.2298 -40.9818 85.3628 114.912 93.7123 208.155 PRESSAVG: 255800 2.65737 -13.9125 -99.1951 -31.3445 -43.3375 24.1628 -5.15934 -1.31256 24.921 GPRESSAVG: 255800 -2.73097 -14.8039 -84.3061 -34.7949 -31.2796 14.6931 -3.6605 -2.53045 17.6147 TIMING: 255800 CPU: 811.014, 0.00311795/step Wall: 811.014, 0.00311795/step, 0.211501 hours remaining, 238.566406 MB of memory in use. ENERGY: 255800 3924.6142 20409.4355 14765.7151 247.7149 -202913.4352 3043.2573 120.4940 0.0000 51938.2541 -108463.9501 298.4899 -160402.2043 -108094.7276 299.0043 -34.1215 -9.1683 764018.2609 -5.2530 -5.4653 PRESSURE: 255840 -383.861 -98.1203 -311.299 -4.70977 68.3004 104.162 -279.684 104.773 -70.3939 GPRESSURE: 255840 -269.607 -77.5933 -313.427 96.4718 102.058 147.285 -368.375 128.027 -125.696 PRESSAVG: 255840 -58.2968 -48.6569 -15.0954 25.695 -7.61555 -34.6019 37.3131 -21.4134 -40.6879 GPRESSAVG: 255840 -59.42 -46.3816 -24.4639 21.5103 -14.3531 -35.683 36.5175 -12.0537 -33.6351 TIMING: 255840 CPU: 811.138, 0.00309791/step Wall: 811.138, 0.00309791/step, 0.210107 hours remaining, 238.566406 MB of memory in use. ENERGY: 255840 4005.2780 20501.5568 14659.0204 225.0605 -202999.9532 2849.4540 114.5790 0.0000 52258.9398 -108386.0648 300.3328 -160645.0046 -108018.4812 299.0689 -128.6515 -97.7482 764434.0903 -35.5334 -35.8027 PRESSURE: 255880 -242.165 -46.6101 81.8384 57.871 -239.547 -230.8 81.2229 -202.754 -303.13 GPRESSURE: 255880 -236.977 -52.2607 267.461 -36.7404 -240.223 -188.651 -77.3353 -300.38 -239.967 PRESSAVG: 255880 93.4144 -99.4671 -120.379 -0.560072 57.7525 -90.7998 -103.237 -84.2804 2.2575 GPRESSAVG: 255880 90.6164 -103.987 -115.751 4.47988 54.3928 -93.7517 -103.216 -83.4457 9.14395 TIMING: 255880 CPU: 811.262, 0.00309652/step Wall: 811.262, 0.00309652/step, 0.209979 hours remaining, 238.566406 MB of memory in use. ENERGY: 255880 4037.5154 20689.9748 14657.0894 267.8163 -202786.1992 2717.7193 127.0880 0.0000 51971.2119 -108317.7841 298.6793 -160288.9960 -107948.8536 299.3587 -261.6141 -239.0556 765368.9310 51.1414 51.3844 PRESSURE: 255920 -23.7439 -231.204 -84.0053 -189.633 140.651 -311.107 -86.695 -262.699 -432.055 GPRESSURE: 255920 71.1514 -24.0982 -133.858 -244.386 155.145 -417.823 -126.256 -216.825 -452.948 PRESSAVG: 255920 45.0559 -92.6061 -44.376 -15.2455 -44.1225 -170.773 -52.2146 -117.325 29.0261 GPRESSAVG: 255920 54.6711 -80.7079 -50.0986 -19.4406 -40.9583 -162.896 -49.0674 -126.227 18.4802 TIMING: 255920 CPU: 811.386, 0.0030957/step Wall: 811.386, 0.0030957/step, 0.209889 hours remaining, 238.566406 MB of memory in use. ENERGY: 255920 3974.8466 20495.8977 14718.5349 261.0101 -202556.3366 2530.1410 125.4139 0.0000 52049.4008 -108401.0915 299.1286 -160450.4923 -108038.2316 298.8660 -105.0493 -75.5503 765680.0443 9.9865 10.7310 PRESSURE: 255960 -156.986 116.752 128.225 69.57 -113.247 -75.0287 179.298 -65.6912 -303.613 GPRESSURE: 255960 -150.362 50.9517 208.58 16.678 -118.972 22.9054 84.1088 -106.485 -235.838 PRESSAVG: 255960 23.5525 -128.46 -37.5203 -132.339 -26.2349 -109.724 -6.81268 -86.3802 -79.2005 GPRESSAVG: 255960 17.3658 -140.201 -30.2786 -133.703 -30.1755 -107.309 -6.4187 -89.5443 -71.5807 TIMING: 255960 CPU: 811.51, 0.00309758/step Wall: 811.51, 0.00309757/step, 0.209981 hours remaining, 238.566406 MB of memory in use. ENERGY: 255960 4003.5801 20454.5105 14737.3335 250.0113 -203006.3117 2840.0296 122.6408 0.0000 52218.5871 -108379.6189 300.1009 -160598.2060 -108009.2042 298.4438 -191.2821 -168.3910 765434.2804 -27.2943 -28.1301 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: 256000 246.472 91.8004 -249.554 39.1756 -91.9726 -167.503 -163.961 -200.846 387.411 GPRESSURE: 256000 236.447 177.208 -98.4108 92.3797 44.6368 -246.256 -190.381 -233.056 350.54 PRESSAVG: 256000 -88.6483 30.9663 -94.6714 -27.7645 110.994 -86.9652 -24.4431 -95.903 9.7195 GPRESSAVG: 256000 -85.3218 36.2558 -97.8465 -30.3781 114.367 -92.7932 -35.8043 -84.8028 3.80974 TIMING: 256000 CPU: 811.681, 0.00428394/step Wall: 811.681, 0.00428393/step, 0.290356 hours remaining, 238.691406 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: 256000 4044.4554 20547.9278 14667.4914 244.8858 -203040.6154 3167.9444 116.7599 0.0000 51861.9396 -108389.2112 298.0513 -160251.1508 -108031.4331 299.2042 180.6368 210.5413 764487.8630 10.6884 10.9516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 256000 PRESSURE: 256040 -377.389 -24.2236 96.055 -63.8323 50.8267 389.233 148.862 330.738 -334.762 GPRESSURE: 256040 -324.381 -21.973 31.1118 -72.7472 2.85817 476.935 187.709 195.508 -262.822 PRESSAVG: 256040 44.7964 12.8287 -123.025 -39.0483 50.5832 -15.0694 -60.0651 -58.3901 -7.15652 GPRESSAVG: 256040 39.6135 18.9504 -117.676 -38.9095 50.1525 -12.9219 -48.5143 -59.7225 -2.53387 TIMING: 256040 CPU: 811.813, 0.00329531/step Wall: 811.813, 0.00329531/step, 0.223312 hours remaining, 238.691406 MB of memory in use. ENERGY: 256040 3966.0402 20378.3272 14679.7965 253.4437 -203013.5456 2746.8950 118.6678 0.0000 52337.1774 -108533.1977 300.7825 -160870.3751 -108169.8231 299.0518 -220.4416 -194.7816 764823.9875 29.4077 29.0774 PRESSURE: 256080 -421.915 -112.12 -57.9395 -116.681 85.3532 -119.228 -31.1383 -150.113 -213.011 GPRESSURE: 256080 -363.077 -240.345 -70.082 -97.6816 182.917 -173.024 88.1485 -130.451 -294.787 PRESSAVG: 256080 -75.2141 -6.34686 -51.6955 -24.7025 39.8091 28.1966 -15.1849 -20.031 -1.4686 GPRESSAVG: 256080 -68.4297 -16.7043 -58.505 -18.5856 38.1657 27.9 -13.5506 -25.653 -5.6331 TIMING: 256080 CPU: 811.937, 0.00310055/step Wall: 811.937, 0.00310056/step, 0.21008 hours remaining, 238.691406 MB of memory in use. ENERGY: 256080 4061.1652 20634.7676 14610.2706 245.2431 -203305.2282 3162.4996 127.1430 0.0000 52023.8826 -108440.2566 298.9820 -160464.1391 -108073.3634 299.2787 -183.1911 -158.3158 764676.5159 -12.2912 -11.9657 PRESSURE: 256120 -80.6258 86.0153 -1.6224 111.6 -249.715 95.2861 -39.6816 -15.7714 159.256 GPRESSURE: 256120 -46.5362 21.7525 48.5323 188.04 -248.56 110.526 -86.7952 199.732 196.286 PRESSAVG: 256120 -68.4736 -0.787912 8.8942 11.4574 -0.904455 4.56963 18.2746 -60.3931 67.1774 GPRESSAVG: 256120 -69.667 -9.20811 10.8274 14.0546 5.36141 5.48655 19.5225 -53.3935 63.082 TIMING: 256120 CPU: 812.061, 0.00310961/step Wall: 812.061, 0.00310961/step, 0.210659 hours remaining, 238.691406 MB of memory in use. ENERGY: 256120 4101.8940 20586.6660 14663.4224 244.6082 -202856.1913 2873.7870 118.3228 0.0000 51823.4122 -108444.0787 297.8299 -160267.4909 -108078.8804 299.3179 -57.0281 -32.9369 765622.1635 -0.7336 -0.4078 PRESSURE: 256160 -149.759 -16.3647 31.0455 21.4899 -33.779 -38.0232 -37.1928 -200.586 -130.905 GPRESSURE: 256160 -85.0839 110.121 76.6446 -54.2277 73.6195 -154.765 -93.5597 -150.512 -217.123 PRESSAVG: 256160 -18.4284 -69.031 -3.0138 -33.1718 5.32551 37.6234 -65.7336 -103.281 -85.2178 GPRESSAVG: 256160 -15.6768 -61.5466 -1.89586 -32.1141 -4.83292 42.5843 -73.1428 -114.84 -78.0537 TIMING: 256160 CPU: 812.185, 0.00308999/step Wall: 812.185, 0.00308999/step, 0.209295 hours remaining, 238.691406 MB of memory in use. ENERGY: 256160 4004.4599 20613.5978 14671.2749 254.4363 -203139.8612 2924.6351 122.0796 0.0000 52102.4115 -108446.9660 299.4333 -160549.3775 -108084.4009 299.1736 -104.8142 -76.1960 764708.9241 -32.7736 -32.8545 PRESSURE: 256200 282.489 244.476 -52.0184 253.745 290.177 4.12269 -34.1049 -145.452 137.83 GPRESSURE: 256200 284.181 92.4506 -23.8193 270.656 294.577 105.737 -85.9116 -239.767 213.557 PRESSAVG: 256200 -10.7301 -39.8591 -55.9617 -19.4913 5.84401 -10.5344 -83.1827 -172.853 28.3659 GPRESSAVG: 256200 -17.7828 -37.9485 -51.5658 -16.5198 9.27554 -4.27057 -79.1443 -175.695 30.6874 TIMING: 256200 CPU: 812.309, 0.00310724/step Wall: 812.309, 0.00310724/step, 0.210429 hours remaining, 238.691406 MB of memory in use. ENERGY: 256200 3977.8835 20505.7496 14744.4562 238.9038 -203029.3317 3089.5701 116.5128 0.0000 52002.0281 -108354.2277 298.8564 -160356.2557 -107984.6461 299.2541 236.8318 264.1049 764968.4710 7.8266 7.3934 PRESSURE: 256240 249.482 -95.2064 95.4529 -78.1284 492.229 -85.4235 159.618 -134.193 492.929 GPRESSURE: 256240 326.448 -38.18 117.824 -11.4169 560.478 -128.894 141.028 -137.997 405.736 PRESSAVG: 256240 37.6934 -1.92207 51.2231 9.86634 -59.593 28.5614 94.7004 -79.2487 8.15366 GPRESSAVG: 256240 44.7645 5.35956 39.3197 8.42261 -61.4709 19.5256 104.843 -74.104 3.30224 TIMING: 256240 CPU: 812.433, 0.0030908/step Wall: 812.433, 0.0030908/step, 0.209281 hours remaining, 238.691406 MB of memory in use. ENERGY: 256240 4029.4012 20602.4481 14664.6929 227.6717 -203288.1882 3334.0228 112.4504 0.0000 52100.7343 -108216.7666 299.4236 -160317.5010 -107858.7246 299.3455 411.5467 430.8874 763320.4909 -4.5820 -4.4681 PRESSURE: 256280 -196.184 -89.3702 -129.664 -45.1985 19.3916 50.2709 -148.705 42.3374 161.603 GPRESSURE: 256280 -237.305 -120.407 -202.239 -40.4729 80.6838 67.9913 -196.681 75.8154 216.668 PRESSAVG: 256280 -56.1008 -19.7113 -57.541 15.2573 32.5019 -54.8845 -27.7167 -64.6859 -62.8146 GPRESSAVG: 256280 -57.2069 -23.1141 -49.7986 18.8689 40.3518 -49.8605 -38.125 -66.6635 -69.2884 TIMING: 256280 CPU: 812.557, 0.00310412/step Wall: 812.557, 0.00310412/step, 0.210149 hours remaining, 238.691406 MB of memory in use. ENERGY: 256280 3972.9307 20545.1959 14668.4637 233.3948 -202806.5421 2891.9788 108.8260 0.0000 52106.9014 -108278.8507 299.4591 -160385.7522 -107904.8007 299.7593 -5.0632 20.0158 765421.8776 -28.8045 -28.7145 LDB: ============= START OF LOAD BALANCING ============== 825.752 LDB: ============== END OF LOAD BALANCING =============== 825.752 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 825.754 PRESSURE: 256320 -25.9753 -59.927 150.247 -17.6553 -81.8643 14.0405 138.082 -0.0120663 39.0205 GPRESSURE: 256320 -9.63066 -72.5871 185.894 38.2133 -69.5743 1.68504 160.077 -126.974 81.9893 PRESSAVG: 256320 22.2476 -26.3603 76.9026 18.2398 -23.4059 68.8142 52.9494 69.9841 -48.6512 GPRESSAVG: 256320 17.4232 -30.9253 74.8034 11.0345 -23.5135 63.748 54.5175 70.7699 -43.4147 TIMING: 256320 CPU: 812.683, 0.00315311/step Wall: 812.683, 0.00315311/step, 0.21343 hours remaining, 237.250000 MB of memory in use. ENERGY: 256320 4022.2616 20696.6844 14732.8555 238.7710 -203164.8910 2928.1412 114.6729 0.0000 52262.6918 -108168.8126 300.3544 -160431.5044 -107800.3693 299.8799 -22.9397 0.9281 764590.4883 -16.6032 -16.5017 PRESSURE: 256360 199.822 -118.083 -118.268 -101.723 -94.7056 30.4271 -63.6251 -117.202 3.17217 GPRESSURE: 256360 197.338 -101.805 -83.7501 -19.4107 -66.4232 75.694 29.3585 -30.437 55.2895 PRESSAVG: 256360 33.3683 -93.1358 -86.8838 -59.8266 28.9797 46.6744 -55.4426 -33.3341 -12.672 GPRESSAVG: 256360 30.6315 -82.4926 -81.9498 -60.823 25.4006 50.0863 -49.0917 -28.2746 -7.75617 TIMING: 256360 CPU: 812.807, 0.00308618/step Wall: 812.807, 0.00308618/step, 0.208866 hours remaining, 237.250000 MB of memory in use. ENERGY: 256360 4024.5185 20588.5956 14657.5625 247.8945 -202888.9630 3062.2236 118.2815 0.0000 52012.0178 -108177.8690 298.9138 -160189.8868 -107820.7924 299.8971 36.0963 62.0680 765572.2575 16.5587 16.0920 LDB: ============= START OF LOAD BALANCING ============== 826.063 LDB: Largest compute 6994 load 0.028612 is 14.6% of average load 0.195841 LDB: Average compute 0.004393 is 2.2% of average load 0.195841 LDB: TIME 826.067 LOAD: AVG 0.195841 MAX 0.217509 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.25 MB LDB: TIME 826.067 LOAD: AVG 0.195841 MAX 0.217509 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.25 MB LDB: TIME 826.067 LOAD: AVG 0.195841 MAX 0.217509 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.25 MB LDB: ============== END OF LOAD BALANCING =============== 826.069 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 826.074 PRESSURE: 256400 6.85672 18.1905 -47.1947 -12.3881 -127.008 114.405 -37.1142 -29.5845 -268.504 GPRESSURE: 256400 53.2006 130.654 -82.0044 -85.5252 -96.4845 150.237 17.831 -117.539 -259.261 PRESSAVG: 256400 29.8439 58.3801 -67.6333 47.1304 -119.239 124.405 -42.9034 -27.8273 65.8821 GPRESSAVG: 256400 33.3384 47.8205 -79.8264 53.0475 -119.84 122.785 -51.5057 -35.9575 64.7442 TIMING: 256400 CPU: 812.941, 0.0033554/step Wall: 812.941, 0.00335539/step, 0.227048 hours remaining, 239.625000 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: 256400 4043.2010 20465.4840 14643.3344 247.4222 -202811.0664 3077.8064 119.9607 0.0000 52091.3038 -108122.5540 299.3694 -160213.8578 -107748.9401 299.0759 -129.5517 -100.8483 765235.3761 -7.8376 -7.2525 PRESSURE: 256440 46.393 28.9176 62.1474 -12.3744 80.4865 117.709 80.6363 83.0155 -131.807 GPRESSURE: 256440 79.6525 33.9295 76.6835 -61.7294 77.9772 90.1226 74.5518 122.156 -76.392 PRESSAVG: 256440 115.92 -22.3995 93.0049 -66.6049 -95.5491 103.826 106.446 10.3734 -7.05464 GPRESSAVG: 256440 119.287 -21.4576 105.206 -62.109 -95.9425 101.496 93.7071 18.1684 -10.1419 TIMING: 256440 CPU: 813.064, 0.0030796/step Wall: 813.064, 0.0030796/step, 0.208352 hours remaining, 239.625000 MB of memory in use. ENERGY: 256440 4006.2053 20457.9348 14706.3988 242.5752 -203274.0753 3058.3460 113.4933 0.0000 52561.7958 -108127.3262 302.0734 -160689.1220 -107769.7746 299.7627 -1.6425 27.0792 763572.9919 4.4387 4.4009 PRESSURE: 256480 -201.163 215.172 -4.52766 214.867 -241.184 -133.3 118.603 -65.3912 203.897 GPRESSURE: 256480 -121.761 27.7303 -26.8943 213.72 -310.321 -98.112 94.2036 12.621 279.485 PRESSAVG: 256480 12.5847 48.9232 -59.921 31.1387 43.2218 -3.25869 10.0016 23.6549 -36.1954 GPRESSAVG: 256480 7.77172 55.675 -67.1287 20.5291 39.7317 1.41894 29.5391 22.9328 -29.4687 TIMING: 256480 CPU: 813.188, 0.00309153/step Wall: 813.188, 0.00309153/step, 0.209125 hours remaining, 239.625000 MB of memory in use. ENERGY: 256480 3906.4518 20594.8940 14733.7786 249.7058 -202859.2752 2817.1814 114.8904 0.0000 52189.3883 -108252.9848 299.9331 -160442.3732 -107885.3813 299.6073 -79.4833 -50.8655 763736.8028 6.5370 6.0116 PRESSURE: 256520 210.413 -21.7041 -190.134 39.4245 87.8893 89.3073 -105.51 136.584 76.0137 GPRESSURE: 256520 271.147 29.5718 -235.186 91.9787 146.827 65.4233 -180.277 54.6916 50.137 PRESSAVG: 256520 39.798 -57.0351 -92.4236 -26.5508 -49.0094 84.634 19.7828 146.804 -25.8998 GPRESSAVG: 256520 48.6751 -53.7716 -97.7594 -32.7253 -48.1584 90.8789 15.6849 140.779 -36.7149 TIMING: 256520 CPU: 813.311, 0.00309569/step Wall: 813.311, 0.00309569/step, 0.209372 hours remaining, 239.625000 MB of memory in use. ENERGY: 256520 3960.3340 20483.3290 14746.3631 244.7791 -203049.1611 3054.0898 109.3825 0.0000 52180.6938 -108270.1898 299.8832 -160450.8836 -107900.4710 299.4642 124.7719 156.0369 763217.5065 -11.7037 -12.0661 PRESSURE: 256560 -201.726 -79.9174 279.692 -48.161 47.2851 -14.792 307.359 38.1779 -31.3043 GPRESSURE: 256560 -127.226 -12.8578 259.774 -102.174 24.1375 -19.724 131.564 -83.7769 -6.90517 PRESSAVG: 256560 24.5773 -32.8881 -68.6334 14.9932 -6.27756 -79.581 -5.88742 -29.4932 -54.2723 GPRESSAVG: 256560 19.1386 -49.3449 -63.9344 28.6622 -1.34111 -92.1951 -2.18035 -24.6518 -52.4967 TIMING: 256560 CPU: 813.436, 0.00312174/step Wall: 813.436, 0.00312174/step, 0.211099 hours remaining, 239.625000 MB of memory in use. ENERGY: 256560 4013.8239 20633.8168 14725.2385 246.0780 -202827.5986 2836.2314 106.9963 0.0000 52025.9389 -108239.4747 298.9938 -160265.4136 -107877.7796 299.4376 -61.9150 -36.6646 764053.1760 -11.9909 -11.5664 PRESSURE: 256600 -150.014 -164.14 -69.9385 -141.044 -161.666 -133.016 -87.9843 -40.0776 212.267 GPRESSURE: 256600 -130.156 -163.403 -73.3047 -69.6888 -95.3564 -58.2566 64.3849 -20.0269 201.735 PRESSAVG: 256600 -73.0896 -133.72 58.5574 -105.298 -2.91911 -9.5346 54.8704 74.7102 -12.6237 GPRESSAVG: 256600 -75.599 -125.51 63.8559 -108.529 -2.52658 -6.42489 51.3604 79.4164 -11.3187 TIMING: 256600 CPU: 813.56, 0.00310079/step Wall: 813.56, 0.00310079/step, 0.209648 hours remaining, 239.625000 MB of memory in use. ENERGY: 256600 4000.3664 20550.5760 14712.9022 253.9313 -203019.2625 2926.6121 114.6455 0.0000 52126.2120 -108334.0168 299.5701 -160460.2289 -107975.5836 299.4762 -33.1377 -7.9259 762971.4635 -29.5441 -29.8148 PRESSURE: 256640 9.48512 124.714 158.844 107.67 -239.953 -254.924 191.664 -222.111 286.459 GPRESSURE: 256640 81.564 -26.4039 80.9686 99.1015 -155.194 -162.668 102.085 -156.711 230.356 PRESSAVG: 256640 -108.932 -57.951 -58.2058 -60.3333 71.9502 -175.399 -49.6338 -124.044 -19.7868 GPRESSAVG: 256640 -104.704 -56.7131 -63.8419 -61.3663 68.1204 -171.427 -54.8294 -118.028 -20.3913 TIMING: 256640 CPU: 813.684, 0.00310138/step Wall: 813.684, 0.00310138/step, 0.209653 hours remaining, 239.625000 MB of memory in use. ENERGY: 256640 3911.4473 20463.3603 14697.7419 239.6013 -203059.5704 3087.9776 117.7426 0.0000 52094.7805 -108446.9188 299.3894 -160541.6994 -108082.7558 299.1421 18.6636 52.2421 762885.0704 -18.9230 -18.9917 PRESSURE: 256680 77.095 27.1835 -158.869 -1.3928 -161.543 -168.777 -93.3651 -114.555 22.613 GPRESSURE: 256680 30.7977 124.192 -91.6055 0.0136735 -49.1885 -197.72 -49.6925 -85.3402 29.0721 PRESSAVG: 256680 31.9706 40.2386 -35.0162 17.6574 -51.1752 56.6089 30.2504 94.7529 39.0386 GPRESSAVG: 256680 20.7893 35.0578 -28.669 22.7019 -43.5399 49.5435 39.3347 88.4368 42.4623 TIMING: 256680 CPU: 813.808, 0.0030929/step Wall: 813.808, 0.0030929/step, 0.209046 hours remaining, 239.625000 MB of memory in use. ENERGY: 256680 3978.7538 20447.7269 14709.5884 238.7002 -203163.1927 3074.9017 123.4326 0.0000 52146.6875 -108443.4016 299.6877 -160590.0891 -108082.7659 299.0598 -20.6115 3.5604 764363.6311 6.6113 6.5706 PRESSURE: 256720 186.452 74.7624 -50.4084 101.25 201.001 140.812 19.9682 132.824 -147.69 GPRESSURE: 256720 236.352 4.60827 4.69506 -40.1265 153.23 140.293 -41.3277 189.814 -57.0582 PRESSAVG: 256720 -6.86177 -114.624 -105.176 -117.559 71.1846 -43.1075 -26.2586 4.6662 -54.1058 GPRESSAVG: 256720 2.38731 -109.193 -109.528 -118.716 65.5827 -47.0077 -39.0829 7.80191 -55.8242 TIMING: 256720 CPU: 813.931, 0.00307377/step Wall: 813.931, 0.00307377/step, 0.207718 hours remaining, 239.625000 MB of memory in use. ENERGY: 256720 4024.4335 20346.9707 14639.4928 255.2136 -203261.2473 3299.9151 113.9701 0.0000 52307.2972 -108273.9542 300.6108 -160581.2514 -107909.5667 299.5822 79.9209 110.8415 764386.8155 3.4057 4.0486 PRESSURE: 256760 200.941 -25.072 -68.9517 4.83587 286.656 -92.9641 -35.7002 -162.371 77.7246 GPRESSURE: 256760 248.38 16.2542 -46.9949 47.6868 267.903 -106.113 -35.2962 -130.789 137.758 PRESSAVG: 256760 9.74763 -22.0673 -42.4982 12.3353 -54.9387 -40.6229 1.53718 -90.5998 35.7399 GPRESSAVG: 256760 13.0045 -9.20272 -38.2369 -0.617438 -58.7818 -38.7526 9.08581 -90.675 37.5757 TIMING: 256760 CPU: 814.055, 0.00309016/step Wall: 814.055, 0.00309016/step, 0.208792 hours remaining, 239.625000 MB of memory in use. ENERGY: 256760 4043.9286 20401.1516 14635.0702 249.2337 -203240.4985 3050.5948 106.3410 0.0000 52476.3527 -108277.8258 301.5823 -160754.1784 -107918.6316 300.4121 188.4403 218.0140 763190.5623 -3.1504 -2.7339 PRESSURE: 256800 244.44 -39.9779 306.49 -15.2546 -87.7589 177.625 341.216 111.42 -219.601 GPRESSURE: 256800 323.586 -131.577 144.367 -58.4861 -15.6584 84.1233 274.953 215.058 -276.216 PRESSAVG: 256800 119.448 45.5175 -46.7328 72.1002 -107.843 45.9252 -20.4867 -24.6224 36.0942 GPRESSAVG: 256800 113.457 26.0844 -53.5094 91.3782 -97.4738 37.7698 -20.2238 -28.2882 31.789 TIMING: 256800 CPU: 814.178, 0.00308983/step Wall: 814.178, 0.00308983/step, 0.208735 hours remaining, 239.625000 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: 256800 4031.2054 20567.1023 14758.5095 251.1677 -202989.7550 3035.4002 114.8910 0.0000 51945.1288 -108286.3499 298.5294 -160231.4788 -107929.5815 299.6052 -20.9736 10.5705 763204.3104 15.8997 15.9240 PRESSURE: 256840 -385.072 63.14 41.3662 110.923 -187.439 -36.6657 76.5853 -82.4743 233.81 GPRESSURE: 256840 -268.145 55.6469 132.473 166.568 -197.945 39.6015 94.3926 -41.55 221.338 PRESSAVG: 256840 93.9112 80.9658 -36.6999 117.725 -91.4815 20.8626 3.14998 -43.4328 -110.951 GPRESSAVG: 256840 98.4404 77.97 -32.1163 108.106 -98.2039 29.677 6.3322 -46.4206 -108.933 TIMING: 256840 CPU: 814.301, 0.00307882/step Wall: 814.301, 0.00307882/step, 0.207957 hours remaining, 239.625000 MB of memory in use. ENERGY: 256840 3943.2500 20557.9719 14698.2995 229.8332 -202795.9638 2672.7498 115.4763 0.0000 52298.5194 -108279.8636 300.5603 -160578.3831 -107921.6888 299.9382 -112.9002 -81.5836 763947.4804 -36.1736 -36.2322 PRESSURE: 256880 -309.501 23.9267 -201.434 81.1345 -417.726 -102.674 -166.749 -108.207 -68.6091 GPRESSURE: 256880 -306.851 63.5208 -144.473 93.4213 -356.525 -138.257 -200.177 -165.586 -56.2119 PRESSAVG: 256880 35.5416 -36.6021 -39.2798 19.8167 -85.4133 -99.6676 -1.19774 -119.073 32.2302 GPRESSAVG: 256880 29.5784 -17.7349 -35.5752 22.661 -86.2171 -96.204 -8.99713 -116.696 37.9562 TIMING: 256880 CPU: 814.424, 0.00307744/step Wall: 814.424, 0.00307744/step, 0.20783 hours remaining, 239.625000 MB of memory in use. ENERGY: 256880 3974.2055 20620.5087 14777.9992 250.6842 -202838.6082 2615.9915 127.0907 0.0000 52141.3435 -108330.7849 299.6570 -160472.1283 -107963.9285 300.2144 -265.2788 -239.8629 764678.1554 -5.8805 -6.2275 PRESSURE: 256920 -136.28 -259.939 5.20291 -242.246 2.17922 165.99 -26.98 176.441 -447.208 GPRESSURE: 256920 -131.599 -313.164 -28.9039 -154.814 111.932 196.08 129.668 184.107 -476.786 PRESSAVG: 256920 18.6052 1.1728 -0.992233 34.8534 -70.212 -78.4593 -5.76219 -78.0748 -49.961 GPRESSAVG: 256920 23.344 -19.4363 -7.10332 34.1014 -70.2019 -79.2229 -0.00244008 -75.2236 -55.163 TIMING: 256920 CPU: 814.548, 0.00309704/step Wall: 814.548, 0.00309704/step, 0.209119 hours remaining, 239.625000 MB of memory in use. ENERGY: 256920 4051.7638 20665.7805 14724.1814 247.3697 -202647.6968 2703.8942 120.8074 0.0000 51773.3015 -108360.5982 297.5419 -160133.8998 -108019.3424 299.8683 -193.7694 -165.4844 764617.7301 -33.8560 -34.0070 PRESSURE: 256960 208.986 -35.8138 37.3965 -51.1056 1.51403 -117.776 -26.1269 -143.323 -491.54 GPRESSURE: 256960 196.413 -52.6573 -45.8726 46.8963 -8.68107 -89.2942 96.3756 -123.889 -376.267 PRESSAVG: 256960 9.87407 32.1711 97.8305 32.9615 -38.3366 -88.6215 59.2152 -99.9869 15.6532 GPRESSAVG: 256960 3.95295 36.4534 98.2321 35.9585 -38.3528 -87.8624 60.3156 -107.913 23.4855 TIMING: 256960 CPU: 814.672, 0.00307955/step Wall: 814.672, 0.00307955/step, 0.207904 hours remaining, 239.625000 MB of memory in use. ENERGY: 256960 3984.9920 20524.0803 14712.4678 247.8969 -203139.6344 2950.8412 124.0428 0.0000 52225.3166 -108369.9968 300.1396 -160595.3134 -108007.7053 299.7723 -93.6800 -62.8451 763834.8140 -4.2698 -3.6381 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 -40.6481 -5.80122 -106.14 -41.5038 33.5506 -109.289 -113.655 -132.43 -8.90436 GPRESSURE: 257000 -63.0144 -14.3233 -79.4688 -120.154 163.272 -48.913 -170.455 -190.631 -37.4117 PRESSAVG: 257000 -170.1 -25.3363 -32.7307 -57.8173 104.988 -88.0237 -69.6588 -115.308 12.8202 GPRESSAVG: 257000 -163.571 -21.3178 -30.4165 -63.7068 110.857 -84.3919 -69.5085 -118 -0.491863 TIMING: 257000 CPU: 814.933, 0.00652482/step Wall: 814.933, 0.00652481/step, 0.440425 hours remaining, 239.625000 MB of memory in use. ENERGY: 257000 3939.2199 20510.8208 14726.9869 251.5645 -202793.2769 3042.5496 118.5213 0.0000 51916.3086 -108287.3052 298.3637 -160203.6139 -107925.4078 299.5539 -5.3340 20.9485 764039.9871 -17.4304 -17.7354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 257000 PRESSURE: 257040 -36.4034 65.8549 14.3532 87.0922 -193.144 78.5223 26.7062 56.5065 142.737 GPRESSURE: 257040 75.2088 65.9163 74.2569 50.087 -228.969 30.0842 8.55794 -62.7041 143.049 PRESSAVG: 257040 -0.0836364 23.7313 -4.51805 17.217 69.3006 -48.7064 0.261823 -77.9852 -53.4456 GPRESSAVG: 257040 1.55224 31.4578 1.1805 12.2699 66.3543 -48.8214 -4.79569 -78.2952 -50.2367 TIMING: 257040 CPU: 815.078, 0.00364777/step Wall: 815.078, 0.00364776/step, 0.246183 hours remaining, 239.625000 MB of memory in use. ENERGY: 257040 3935.3407 20404.0420 14764.7526 246.6249 -202501.8464 2721.0720 115.2640 0.0000 52033.8671 -108280.8831 299.0393 -160314.7502 -107917.5558 299.3064 -28.9366 -3.5704 764247.2167 5.2571 5.8900 PRESSURE: 257080 -70.4409 -21.6355 -117.69 -40.4921 -32.1936 84.8604 -65.3951 90.4518 208.755 GPRESSURE: 257080 -76.7886 -132.28 -120.998 -16.254 146.969 112.7 -30.8151 145.27 115.266 PRESSAVG: 257080 53.5151 15.9289 -5.64194 17.2332 20.4631 31.1779 26.297 16.229 -62.5539 GPRESSAVG: 257080 47.9176 8.50194 -12.5193 22.7878 15.2814 28.6533 17.1124 27.0551 -51.9664 TIMING: 257080 CPU: 815.203, 0.00311042/step Wall: 815.203, 0.00311043/step, 0.209885 hours remaining, 239.625000 MB of memory in use. ENERGY: 257080 4028.1201 20483.2211 14700.2335 247.1575 -202966.2660 3071.4185 126.3434 0.0000 51891.0583 -108418.7136 298.2186 -160309.7719 -108062.3147 299.0184 35.3733 61.8155 762905.1289 3.8081 3.7442 PRESSURE: 257120 -36.0618 117.614 -280.292 134.912 -146.191 -75.3106 -182.378 -23.1318 -467.606 GPRESSURE: 257120 -55.4412 104.397 -325.407 165.495 -146.858 -103.514 -133.483 29.698 -367.54 PRESSAVG: 257120 -15.061 -26.837 -86.2282 -31.6034 110.064 14.2239 -10.4315 62.9242 55.2327 GPRESSAVG: 257120 -17.6899 -36.4245 -89.5382 -28.7829 116.524 13.2421 4.27609 52.0171 49.1464 TIMING: 257120 CPU: 815.328, 0.00311808/step Wall: 815.328, 0.00311808/step, 0.210366 hours remaining, 239.625000 MB of memory in use. ENERGY: 257120 3951.8529 20325.3852 14645.0622 247.0290 -202811.3782 2924.4216 121.8583 0.0000 52105.8626 -108489.9063 299.4531 -160595.7689 -108128.4538 299.4810 -216.6193 -189.9463 763547.3563 50.0786 49.3269 PRESSURE: 257160 10.8493 84.0237 -176.322 91.3804 -23.5338 198.95 -98.2786 210.07 12.9684 GPRESSURE: 257160 1.78724 119.975 -185.172 69.5 74.5113 191.968 -38.917 125.67 5.11043 PRESSAVG: 257160 64.3494 45.5592 -88.1272 54.9036 -145.642 -6.68788 5.056 20.6375 53.6432 GPRESSAVG: 257160 75.4419 51.5978 -83.5501 58.2857 -150.743 -7.46782 3.29708 23.323 48.2948 TIMING: 257160 CPU: 815.451, 0.00308093/step Wall: 815.451, 0.00308093/step, 0.207826 hours remaining, 239.625000 MB of memory in use. ENERGY: 257160 3906.9641 20473.5343 14689.2499 246.1202 -202959.2300 2840.4132 118.5735 0.0000 51999.1287 -108685.2460 298.8397 -160684.3747 -108327.7283 298.7930 0.0946 27.1363 763384.6157 -9.2165 -9.0023 PRESSURE: 257200 -9.63821 97.7297 5.13112 126.112 95.2221 107.511 68.5737 151.078 -1.29216 GPRESSURE: 257200 10.7953 85.524 102.647 109.097 85.531 54.8788 -39.9114 125.795 59.4114 PRESSAVG: 257200 14.6067 99.3023 -122.922 119.217 -11.7584 60.9494 -49.7917 78.5825 -14.2555 GPRESSAVG: 257200 6.14596 105.166 -121.464 101.354 -10.2864 61.4986 -55.7046 75.643 -8.51635 TIMING: 257200 CPU: 815.575, 0.00309275/step Wall: 815.575, 0.00309275/step, 0.208589 hours remaining, 239.625000 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: 257200 3968.0367 20597.2081 14732.6646 253.6962 -202879.9725 2930.1134 119.8612 0.0000 51716.4055 -108561.9867 297.2149 -160278.3923 -108209.6520 298.4499 28.0972 51.9126 763754.4939 -3.8024 -4.2189 PRESSURE: 257240 -125.523 163.044 122.436 162.73 52.7406 45.0428 167.107 106.968 41.6308 GPRESSURE: 257240 -152.131 259.049 39.4133 213.507 193.012 48.3183 178.996 182.258 29.0391 PRESSAVG: 257240 -48.5088 143.393 -92.6948 156.88 6.17343 111.878 -28.2278 155.609 -24.5406 GPRESSAVG: 257240 -47.2994 148.391 -99.9583 170.65 9.49429 106.824 -12.9223 162.991 -26.3171 TIMING: 257240 CPU: 815.699, 0.00310448/step Wall: 815.699, 0.00310448/step, 0.209345 hours remaining, 239.757812 MB of memory in use. ENERGY: 257240 4002.6354 20462.2532 14686.5637 249.2113 -203361.0681 3288.1450 117.0194 0.0000 51983.8735 -108571.3666 298.7520 -160555.2401 -108213.8828 299.1990 -10.3839 23.3067 762404.0572 -22.2920 -21.3741 PRESSURE: 257280 94.4409 66.2033 -31.1726 71.6642 57.4354 -130.92 -70.9646 -46.7997 325.572 GPRESSURE: 257280 62.0703 94.1531 -51.1125 -8.13154 108.922 -98.6808 -4.46723 -42.2007 364.009 PRESSAVG: 257280 -203.484 213.664 -92.1986 213.722 80.1617 13.588 -97.2057 90.336 61.9789 GPRESSAVG: 257280 -200.211 207.751 -79.6383 218.832 78.4173 23.7728 -113.342 84.0615 59.402 TIMING: 257280 CPU: 815.822, 0.00308879/step Wall: 815.822, 0.00308879/step, 0.208253 hours remaining, 239.757812 MB of memory in use. ENERGY: 257280 3982.2687 20307.6913 14706.1787 239.0435 -202933.5431 2841.7417 122.4628 0.0000 52161.4162 -108572.7402 299.7724 -160734.1564 -108208.7204 298.3638 159.1496 178.3338 761870.1100 -20.4478 -20.7971 PRESSURE: 257320 17.2599 259.957 86.9882 309.314 22.0848 -124.442 28.0695 -22.2679 -361.424 GPRESSURE: 257320 46.0817 203.188 53.6819 284.854 43.3011 -141.665 -90.0672 -95.3188 -317.198 PRESSAVG: 257320 -17.7505 88.6101 85.845 119.276 -23.9278 -141.263 32.7061 -58.7323 23.8604 GPRESSAVG: 257320 -22.07 90.9747 74.7906 103.959 -23.2251 -148.558 39.4793 -42.3752 28.8551 TIMING: 257320 CPU: 815.946, 0.00309211/step Wall: 815.946, 0.00309211/step, 0.208443 hours remaining, 239.757812 MB of memory in use. ENERGY: 257320 4022.9910 20558.2333 14664.4265 241.6834 -202719.0495 2682.7369 126.7821 0.0000 51856.0662 -108566.1301 298.0175 -160422.1963 -108210.5331 299.0906 -107.3597 -75.9384 761824.5935 -5.9393 -5.4800 PRESSURE: 257360 -133.502 96.5013 141.64 170.741 -214.328 -32.8573 72.5439 32.717 332.058 GPRESSURE: 257360 -132.917 87.8331 133.86 241.654 -147.676 -72.511 28.799 128.118 319.216 PRESSAVG: 257360 36.5879 81.2149 84.7114 143.321 12.9223 -20.165 26.2541 77.4857 -54.9329 GPRESSAVG: 257360 42.4771 90.3339 91.2519 136.834 11.4005 -13.6799 22.9023 66.2665 -59.3242 TIMING: 257360 CPU: 816.071, 0.00312106/step Wall: 816.071, 0.00312106/step, 0.21036 hours remaining, 239.757812 MB of memory in use. ENERGY: 257360 3994.3091 20450.9879 14646.0258 265.4720 -203240.8418 2950.6139 132.6573 0.0000 52256.8345 -108543.9413 300.3207 -160800.7758 -108177.0051 300.0632 -5.2573 12.8744 761962.8189 -1.8076 -1.8156 PRESSURE: 257400 -402.92 200.345 56.7806 261.738 65.2455 -78.7714 -4.79464 -10.3734 -171.73 GPRESSURE: 257400 -346.471 128.018 87.7959 238.622 151.582 -252.81 73.5086 85.2335 -210.709 PRESSAVG: 257400 -34.9854 141.925 155.554 212.185 16.3163 -41.5726 81.3961 26.5256 1.62332 GPRESSAVG: 257400 -39.9658 119.522 151.508 226.351 18.7538 -51.5205 87.9137 25.4393 4.42581 TIMING: 257400 CPU: 816.197, 0.00315649/step Wall: 816.197, 0.00315649/step, 0.212713 hours remaining, 239.902344 MB of memory in use. ENERGY: 257400 4071.7332 20206.3006 14679.1115 255.1490 -202904.6832 2925.6533 123.5249 0.0000 52165.3779 -108477.8328 299.7951 -160643.2107 -108110.2367 298.8022 -169.8018 -135.1993 761635.2446 -5.6819 -5.5954 PRESSURE: 257440 -285.296 50.3265 -76.874 74.9947 136.395 -48.3177 -28.699 -23.4755 3.79672 GPRESSURE: 257440 -207.989 61.3438 -62.4769 192.509 117.265 -172.719 60.7668 -23.3826 -0.535965 PRESSAVG: 257440 -40.4486 52.9316 111.675 96.5363 -15.1607 -31.4564 107.991 9.68777 34.9975 GPRESSAVG: 257440 -39.7542 63.2091 108.209 99.995 -16.1952 -24.9255 106.322 7.94156 35.663 TIMING: 257440 CPU: 816.322, 0.00311905/step Wall: 816.322, 0.00311904/step, 0.210154 hours remaining, 239.902344 MB of memory in use. ENERGY: 257440 3912.4584 20377.5720 14649.4983 240.3274 -202943.2217 2918.3980 113.5119 0.0000 52248.0358 -108483.4199 300.2702 -160731.4557 -108117.0988 299.2584 -48.3681 -30.4198 761825.2599 -6.8706 -6.7621 PRESSURE: 257480 196.625 72.0424 -134.548 85.877 19.2609 -90.0921 -32.6301 -147.447 -17.2978 GPRESSURE: 257480 238.506 79.7018 -120.082 -13.605 67.1189 -64.3525 29.6445 -181.416 -6.34896 PRESSAVG: 257480 -42.3413 94.9123 42.5637 115.288 61.5961 -114.896 127.448 -129.235 -49.0979 GPRESSAVG: 257480 -40.7966 94.1132 40.6595 106.658 59.8807 -117.274 126.54 -126.896 -48.8223 TIMING: 257480 CPU: 816.447, 0.00311809/step Wall: 816.447, 0.00311809/step, 0.210055 hours remaining, 239.902344 MB of memory in use. ENERGY: 257480 3999.0747 20362.9221 14737.0110 255.0898 -202952.0253 2798.7035 123.0077 0.0000 52227.7448 -108448.4716 300.1536 -160676.2164 -108083.2155 299.9464 66.1960 99.7586 763455.3009 -9.9477 -9.9127 PRESSURE: 257520 -183.795 329.273 -385.814 331.345 487.29 -97.7515 -312.325 -167.714 -167.717 GPRESSURE: 257520 -110.91 379.014 -307.949 286.199 410.792 -79.097 -298.422 -178.808 -84.6194 PRESSAVG: 257520 -86.5572 93.4431 -123.818 94.0268 21.0804 -25.5252 -31.877 -97.7906 -36.4778 GPRESSAVG: 257520 -78.1415 95.0794 -124.707 102.088 19.2108 -29.4374 -37.6085 -91.5145 -42.1552 TIMING: 257520 CPU: 816.571, 0.00311612/step Wall: 816.571, 0.00311613/step, 0.209888 hours remaining, 239.902344 MB of memory in use. ENERGY: 257520 3957.2323 20367.2712 14729.0995 245.7257 -202944.9045 2868.6676 127.2294 0.0000 52132.9648 -108516.7139 299.6089 -160649.6788 -108157.0583 299.4663 45.2594 71.7541 762864.7195 -33.9849 -33.6953 PRESSURE: 257560 122.065 173.175 -14.2456 155.543 206.962 48.2922 33.1612 86.1484 118.849 GPRESSURE: 257560 164.251 191.403 17.2472 172.075 293.705 24.9511 46.0516 3.82657 88.0834 PRESSAVG: 257560 -65.0406 36.8982 -87.0566 29.4198 68.3398 79.1962 -25.6043 63.2306 -15.0415 GPRESSAVG: 257560 -72.6779 35.1105 -74.6333 34.6329 73.4445 84.3339 -14.8196 63.0489 -13.4298 TIMING: 257560 CPU: 816.696, 0.00312695/step Wall: 816.696, 0.00312695/step, 0.210583 hours remaining, 239.902344 MB of memory in use. ENERGY: 257560 4004.7866 20153.1984 14686.1507 236.1996 -202867.3452 3010.5954 118.0147 0.0000 52104.8469 -108553.5529 299.4473 -160658.3998 -108184.0679 298.9683 149.2922 182.0133 762864.5116 -3.9141 -4.2210 PRESSURE: 257600 -239.607 192.633 161.126 156.226 141.472 -284.797 161.694 -225.676 186.463 GPRESSURE: 257600 -164.261 142.498 158.019 94.7891 139.975 -372.512 97.4552 -210.722 194.277 PRESSAVG: 257600 52.4082 80.1822 -64.9561 59.0088 36.188 -43.617 -38.6892 15.4803 -43.1322 GPRESSAVG: 257600 52.7664 76.06 -64.9696 53.9135 34.698 -45.8686 -45.0707 16.8383 -40.1584 TIMING: 257600 CPU: 816.823, 0.00316131/step Wall: 816.823, 0.00316131/step, 0.212861 hours remaining, 239.902344 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: 257600 3960.0286 20427.9035 14661.3812 240.0133 -203138.7733 3189.9786 120.3756 0.0000 52022.8896 -108516.2029 298.9763 -160539.0925 -108167.4037 299.5114 29.4424 56.6639 762619.3634 15.1546 15.7687 PRESSURE: 257640 -366.521 2.05261 134.624 1.02867 -634.583 -7.3051 172.724 -8.33397 -185.201 GPRESSURE: 257640 -259.314 -1.78812 124.77 -90.9406 -594.263 24.4712 89.8715 40.3555 -256.571 PRESSAVG: 257640 33.4428 14.4509 69.8479 -3.24742 -51.4863 -37.9008 76.618 -3.95425 9.79884 GPRESSAVG: 257640 37.3001 12.9046 61.3346 1.31574 -54.1696 -41.6775 81.2861 -6.18611 7.43008 TIMING: 257640 CPU: 816.949, 0.0031524/step Wall: 816.949, 0.0031524/step, 0.212227 hours remaining, 239.902344 MB of memory in use. ENERGY: 257640 3983.4836 20486.6816 14660.4030 249.2877 -202887.5126 2674.7962 112.6507 0.0000 52091.0668 -108629.1429 299.3681 -160720.2097 -108259.3904 298.8708 -395.4349 -370.0492 763328.2313 -2.7482 -3.1465 PRESSURE: 257680 -364.88 62.9835 -370.728 49.8525 -417.537 0.833452 -299.298 17.9569 -510.018 GPRESSURE: 257680 -393.96 51.8017 -364.341 64.7812 -347.784 13.5248 -179.734 -36.799 -480.917 PRESSAVG: 257680 90.7777 47.7127 -106.163 30.7348 -108.657 0.0641569 -52.0779 -7.49811 -7.72509 GPRESSAVG: 257680 91.3182 54.1449 -106.647 26.7989 -110.328 -2.24672 -51.3015 -3.63784 -6.13572 TIMING: 257680 CPU: 817.073, 0.00310885/step Wall: 817.073, 0.00310885/step, 0.20926 hours remaining, 239.902344 MB of memory in use. ENERGY: 257680 4007.1233 20603.4120 14643.9869 240.7724 -202839.3550 2727.5667 111.7657 0.0000 51959.3289 -108545.3991 298.6110 -160504.7280 -108189.6167 299.1438 -430.8119 -407.5539 763410.2995 -8.5349 -8.3817 PRESSURE: 257720 -174.2 30.2562 -146.518 32.4745 -460.497 171.18 -75.3834 212.991 -318.16 GPRESSURE: 257720 -182.641 76.9335 -59.3552 70.6077 -411.318 258.616 -159.618 162.143 -267.886 PRESSAVG: 257720 -32.5928 29.4533 -19.601 30.7611 12.5145 -4.04193 44.5099 38.106 3.56649 GPRESSAVG: 257720 -31.5911 35.4714 -21.905 27.3276 12.4921 -0.0689781 41.3206 39.1949 2.46184 TIMING: 257720 CPU: 817.197, 0.00310123/step Wall: 817.197, 0.00310123/step, 0.208713 hours remaining, 239.902344 MB of memory in use. ENERGY: 257720 4068.5720 20367.5604 14704.2584 258.0323 -202714.4464 2567.8601 119.5159 0.0000 52091.7645 -108536.8827 299.3721 -160628.6472 -108186.8617 299.2405 -317.6192 -287.2817 763820.9532 -5.5040 -5.5457 PRESSURE: 257760 316.561 49.621 -306.899 50.8319 71.0486 -487.412 -237.75 -461.218 383.093 GPRESSURE: 257760 327.729 51.6086 -269.013 68.9849 109.645 -498.293 -324.22 -363.681 400.803 PRESSAVG: 257760 -94.0951 -23.5648 -144.267 -21.9534 -40.2282 48.3129 -73.5249 87.2092 13.0882 GPRESSAVG: 257760 -96.1864 -31.2659 -137.704 -19.224 -39.4785 58.0787 -75.388 72.8615 15.9041 TIMING: 257760 CPU: 817.32, 0.00307238/step Wall: 817.32, 0.00307238/step, 0.206737 hours remaining, 239.902344 MB of memory in use. ENERGY: 257760 3921.6019 20541.6714 14680.2565 266.2873 -202780.7022 2967.2817 113.5870 0.0000 51797.7820 -108492.2344 297.6826 -160290.0165 -108130.4480 298.3869 256.9008 279.3922 764290.8860 -40.4117 -39.9203 PRESSURE: 257800 94.6314 -51.179 -109.966 -69.47 -0.910261 20.244 -83.6801 32.7267 16.5626 GPRESSURE: 257800 121.541 -5.88615 -42.3359 -192.305 15.2043 -25.5264 4.38505 21.2174 51.3129 PRESSAVG: 257800 56.1614 23.7552 -107.516 18.2508 -34.1864 -42.711 -59.8261 -35.4679 -5.15272 GPRESSAVG: 257800 50.163 24.9149 -108.991 15.9389 -35.465 -54.1072 -55.4643 -21.937 1.16247 TIMING: 257800 CPU: 817.443, 0.00308091/step Wall: 817.443, 0.00308091/step, 0.207277 hours remaining, 239.902344 MB of memory in use. ENERGY: 257800 4005.7059 20440.8971 14641.7451 249.2277 -203161.7556 2957.9973 120.3162 0.0000 52256.9607 -108488.9056 300.3215 -160745.8662 -108128.0002 299.3892 36.7612 62.6859 763605.5307 5.6074 5.2868 PRESSURE: 257840 -21.8969 362.604 25.9358 313.871 122.907 -69.3281 2.41893 -47.12 275.662 GPRESSURE: 257840 73.597 343.522 5.47808 263.081 164.181 -128.67 -6.31664 57.6058 228.236 PRESSAVG: 257840 -80.6035 74.0083 -7.15795 37.5558 137.763 -8.33329 3.28522 17.5281 25.132 GPRESSAVG: 257840 -72.0486 70.9084 -12.2779 39.5122 136.478 -7.66706 -3.69532 15.7887 17.9355 TIMING: 257840 CPU: 817.568, 0.00310529/step Wall: 817.568, 0.00310528/step, 0.208882 hours remaining, 239.902344 MB of memory in use. ENERGY: 257840 3930.9716 20513.4044 14657.6742 248.0747 -202946.6632 3005.0871 114.2579 0.0000 51955.4389 -108521.7544 298.5886 -160477.1934 -108160.7846 299.1419 125.5574 155.3379 763096.0230 27.4306 27.4551 PRESSURE: 257880 26.9699 47.4785 142.841 9.06928 -128.99 -203.479 147.343 -192.332 3.21465 GPRESSURE: 257880 90.8139 38.3725 213.32 14.29 -138.352 -274.273 82.8327 -259.518 26.1107 PRESSAVG: 257880 -4.22207 150.877 119.635 103.229 -100.646 -52.9463 92.3839 -24.8965 32.5204 GPRESSAVG: 257880 -1.83215 141.947 129.124 102.816 -100.133 -54.9766 99.0741 -30.4454 29.2535 TIMING: 257880 CPU: 817.691, 0.00309785/step Wall: 817.691, 0.00309785/step, 0.208348 hours remaining, 239.917969 MB of memory in use. ENERGY: 257880 3968.6126 20445.3279 14694.3982 236.1680 -202694.7568 2780.6271 114.9188 0.0000 51920.8349 -108533.8692 298.3898 -160454.7041 -108169.7893 298.8856 -32.9351 -7.1423 762710.7192 -24.1159 -24.2371 PRESSURE: 257920 -357.222 90.5661 -111.89 36.2375 -235.33 -142.141 -81.433 -220.289 330.413 GPRESSURE: 257920 -291.558 53.5391 -96.6259 29.4057 -201.329 -39.7174 -201.602 -157.331 305.823 PRESSAVG: 257920 66.7124 169.744 -111.15 129.351 -80.5021 -72.7261 -91.095 -105.407 14.6378 GPRESSAVG: 257920 56.3379 184.581 -117.452 126.329 -74.981 -68.6729 -84.8092 -105.4 19.9752 TIMING: 257920 CPU: 817.816, 0.0031186/step Wall: 817.816, 0.0031186/step, 0.209709 hours remaining, 239.917969 MB of memory in use. ENERGY: 257920 4032.4804 20450.9616 14676.2770 244.9303 -202694.7423 2714.9438 120.3471 0.0000 51934.0702 -108520.7319 298.4658 -160454.8021 -108158.8636 298.6981 -87.3798 -62.3548 763933.5520 0.2827 0.4440 PRESSURE: 257960 214.586 -14.8536 -53.8193 -53.8902 -187.96 130.714 -32.9929 34.5289 -484.06 GPRESSURE: 257960 191.877 1.49017 -10.2626 25.0317 -169.504 103.305 32.8568 -35.975 -392.445 PRESSAVG: 257960 -67.3653 111.292 -82.5776 57.9464 -5.37828 24.0019 -55.1714 -60.2308 -24.2393 GPRESSAVG: 257960 -60.756 107.196 -84.6609 62.45 -6.53079 24.811 -61.5201 -58.4482 -29.4949 TIMING: 257960 CPU: 817.941, 0.00312283/step Wall: 817.941, 0.00312283/step, 0.209958 hours remaining, 239.906250 MB of memory in use. ENERGY: 257960 3985.9994 20525.7789 14651.8937 248.4162 -202770.2910 2786.5950 115.1851 0.0000 51925.1159 -108531.3068 298.4144 -160456.4227 -108172.8557 298.6400 -152.4780 -123.3572 762817.4677 -32.3276 -32.2606 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: 258000 -83.6473 -39.4805 363.475 -52.1478 74.8558 -174.553 356.684 -270.177 -193.616 GPRESSURE: 258000 -48.9269 -116.681 325.606 35.8762 119.071 -155.38 280.329 -212.756 -194.352 PRESSAVG: 258000 55.443 38.1507 42.5534 16.0364 -8.48664 -29.5902 48.2488 -131.587 43.3449 GPRESSAVG: 258000 56.4218 36.9743 46.3081 12.2554 -13.8626 -35.1886 43.734 -138.929 47.3089 TIMING: 258000 CPU: 818.12, 0.00447445/step Wall: 818.12, 0.00447445/step, 0.300782 hours remaining, 240.031250 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: 258000 4055.9190 20501.8698 14711.1422 234.4959 -203235.1758 3022.5903 117.0395 0.0000 52163.7349 -108428.3843 299.7857 -160592.1192 -108076.5258 298.8765 -67.4691 -41.4027 761683.9996 30.1004 29.9561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 258000 PRESSURE: 258040 -382.339 -117.141 52.4167 -104.999 -249.523 -170.148 4.34514 -191.467 135.935 GPRESSURE: 258040 -364.134 -208.053 34.1689 1.77673 -217.692 -141.52 -105.571 -313.54 162.846 PRESSAVG: 258040 29.3301 -27.9965 66.4301 -24.4553 -72.1107 -96.5271 47.0871 -163.315 76.3418 GPRESSAVG: 258040 27.95 -30.3434 62.1261 -20.0576 -69.5286 -92.597 50.726 -155.8 75.3594 TIMING: 258040 CPU: 818.265, 0.00363121/step Wall: 818.265, 0.00363121/step, 0.244058 hours remaining, 240.031250 MB of memory in use. ENERGY: 258040 4021.6348 20651.0670 14730.9031 236.4466 -202894.7864 2808.6053 117.0832 0.0000 51912.6802 -108416.3662 298.3429 -160329.0463 -108055.0117 299.1930 -165.3089 -139.6602 763629.5191 11.1870 11.2603 PRESSURE: 258080 445.866 151.512 12.6928 142.24 -43.1298 -62.0068 5.9142 -27.635 452.963 GPRESSURE: 258080 397.599 177.168 -0.73014 71.7187 28.8605 -12.1668 84.3721 93.0039 496.491 PRESSAVG: 258080 -40.3895 25.9719 71.9456 31.4943 58.272 18.9237 30.3528 43.1544 -64.4513 GPRESSAVG: 258080 -45.0614 24.1875 84.2712 27.2137 58.8749 21.354 26.3176 39.093 -59.9484 TIMING: 258080 CPU: 818.39, 0.00311853/step Wall: 818.39, 0.00311853/step, 0.209565 hours remaining, 240.031250 MB of memory in use. ENERGY: 258080 3974.5844 20562.2066 14773.8509 245.7695 -203034.2536 2953.2411 125.3130 0.0000 52199.5708 -108199.7171 299.9917 -160399.2880 -107838.6457 299.4698 285.2331 307.6501 762895.7905 -15.5229 -15.3783 PRESSURE: 258120 -28.0023 19.2264 -172.58 -20.6987 140.714 -140.668 -164.492 -150.745 -44.3652 GPRESSURE: 258120 143.51 28.7135 -185.654 66.0293 98.8121 -98.7949 36.2884 -174.573 -81.9705 PRESSAVG: 258120 -46.5391 94.7009 -49.9557 69.1885 89.9669 -55.5351 -55.01 -50.8471 19.4715 GPRESSAVG: 258120 -38.7485 96.3238 -62.6846 62.2488 87.5971 -58.0998 -53.1635 -44.4742 14.4714 TIMING: 258120 CPU: 818.514, 0.00310185/step Wall: 818.514, 0.00310185/step, 0.20841 hours remaining, 240.031250 MB of memory in use. ENERGY: 258120 4009.6893 20565.2755 14746.4891 251.1529 -202837.1803 2837.3664 125.2148 0.0000 52268.1470 -108033.8454 300.3858 -160301.9924 -107667.8717 299.9688 22.7820 53.4505 762734.1107 20.9664 21.1067 PRESSURE: 258160 -116.035 -50.009 124.437 -97.4943 -316.747 -291.936 173.616 -284.401 166.996 GPRESSURE: 258160 -185.359 -14.0136 64.4397 -136.583 -150.196 -238.988 44.6293 -312.181 148.054 PRESSAVG: 258160 -9.81815 95.8241 -29.9076 45.9476 21.6162 -11.0035 6.04539 -11.427 4.981 GPRESSAVG: 258160 -12.0152 102.93 -26.9694 46.9594 28.7941 -8.78586 8.42319 -11.7229 1.24933 TIMING: 258160 CPU: 818.638, 0.00310661/step Wall: 818.638, 0.00310661/step, 0.208695 hours remaining, 240.031250 MB of memory in use. ENERGY: 258160 4013.1184 20488.8604 14717.5042 257.3967 -202774.3345 2793.0501 126.4156 0.0000 52364.8693 -108013.1199 300.9416 -160377.9892 -107648.7487 300.5335 -88.5952 -62.5003 762078.2094 5.5930 6.0094 PRESSURE: 258200 -512.571 134.173 -86.3618 89.0672 21.8357 -89.6671 -56.0079 -138.375 -186.195 GPRESSURE: 258200 -405.151 192.275 -91.9136 92.9019 -22.0388 47.1056 -59.5019 -96.8083 -167.635 PRESSAVG: 258200 81.5988 156.974 -93.2787 108.662 -5.11084 74.8781 -56.9785 65.0337 -11.1217 GPRESSAVG: 258200 80.5006 155.643 -90.0033 116.036 -6.67661 77.7178 -54.4637 60.2197 -6.46871 TIMING: 258200 CPU: 818.762, 0.00309992/step Wall: 818.762, 0.00309992/step, 0.208211 hours remaining, 240.031250 MB of memory in use. ENERGY: 258200 3967.0238 20454.4801 14687.6584 242.8535 -202613.9705 2687.6940 129.0166 0.0000 52416.2838 -108028.9603 301.2371 -160445.2442 -107667.3567 300.7494 -225.6432 -198.2747 763294.0994 21.7888 22.4518 PRESSURE: 258240 226.778 -118.425 -160.566 -110.72 -172.076 363.151 -93.7231 243.895 -115.631 GPRESSURE: 258240 173.024 -102.548 -193.827 -163.05 -97.2842 331.842 -167.76 226.758 -69.497 PRESSAVG: 258240 49.2703 30.4145 -66.9332 14.0281 19.3933 101.34 -19.6409 11.9258 46.8253 GPRESSAVG: 258240 44.2711 25.9194 -64.5877 7.99532 26.1868 98.1194 -15.0264 7.88599 45.2926 TIMING: 258240 CPU: 818.887, 0.00310598/step Wall: 818.887, 0.00310597/step, 0.208583 hours remaining, 240.031250 MB of memory in use. ENERGY: 258240 3976.4880 20547.4086 14718.3649 259.8053 -202637.6117 2831.1020 124.6162 0.0000 52159.7204 -108020.1064 299.7626 -160179.8268 -107662.1068 300.2422 -20.3098 2.0810 763923.7144 38.4963 38.5835 PRESSURE: 258280 -411.37 -21.6812 -211.844 -8.12568 318.917 93.6781 -133.674 -6.10382 67.2434 GPRESSURE: 258280 -299.244 99.8469 -109.931 -3.7648 330.582 106.56 -183.412 -19.4661 33.7165 PRESSAVG: 258280 -101.128 -5.05587 1.2624 8.40275 191.944 45.8688 76.9908 -67.2001 40.2109 GPRESSAVG: 258280 -91.9909 0.785555 1.49001 14.8015 179.585 47.2862 61.2106 -51.1961 42.6316 TIMING: 258280 CPU: 819.01, 0.00307448/step Wall: 819.01, 0.00307448/step, 0.206434 hours remaining, 240.031250 MB of memory in use. ENERGY: 258280 3961.8578 20459.8669 14763.8160 256.6174 -202529.0873 2728.7541 122.5387 0.0000 52226.0827 -108009.5537 300.1440 -160235.6364 -107643.8471 299.9422 -8.4033 21.6848 763970.4118 43.6757 43.4086 PRESSURE: 258320 79.2702 132.881 237.54 164.316 50.4559 1.69801 305.252 -56.6154 28.5749 GPRESSURE: 258320 72.6571 -35.5867 206.624 206.857 106.728 4.45802 133.475 -66.8986 69.2352 PRESSAVG: 258320 -149.079 -41.683 15.3008 -14.1914 103.59 65.0284 91.1273 -10.4095 -29.8664 GPRESSAVG: 258320 -151.692 -41.811 10.7979 -15.6077 106.763 58.4475 99.7391 -19.609 -30.114 TIMING: 258320 CPU: 819.133, 0.00308299/step Wall: 819.133, 0.00308299/step, 0.206971 hours remaining, 240.031250 MB of memory in use. ENERGY: 258320 4053.1129 20465.1617 14750.4839 265.9849 -202447.3551 2576.4063 119.4785 0.0000 52195.6006 -108021.1263 299.9688 -160216.7269 -107642.5112 300.4531 52.7670 82.8734 762930.5992 -25.1184 -25.0146 PRESSURE: 258360 132.594 -138.892 -340.266 -136.055 74.7412 183.713 -295.702 130.062 100.199 GPRESSURE: 258360 214.557 -133.518 -302.989 -4.03738 64.7647 268.24 -207.434 10.8748 92.3565 PRESSAVG: 258360 50.5043 53.6643 -90.3716 72.1582 33.0811 95.9486 -36.0821 31.9824 -63.122 GPRESSAVG: 258360 49.3838 51.5828 -85.1429 71.5777 33.533 97.2895 -42.0531 23.1539 -63.4544 TIMING: 258360 CPU: 819.256, 0.00308675/step Wall: 819.256, 0.00308675/step, 0.20719 hours remaining, 240.031250 MB of memory in use. ENERGY: 258360 3991.9878 20537.2764 14813.3358 238.6076 -202494.9220 2644.7242 114.4228 0.0000 52126.8527 -108027.7147 299.5737 -160154.5674 -107657.3387 299.9802 102.5113 123.8927 762634.8572 6.8212 6.4875 PRESSURE: 258400 -164.316 79.2115 353.596 77.9511 -9.62267 -150.181 350.932 -189.511 -88.1081 GPRESSURE: 258400 -190.496 48.5727 351.783 58.9121 69.3461 -173.853 175.624 -287.129 -53.7786 PRESSAVG: 258400 -105.553 20.9173 -103.995 21.3117 21.3096 40.3642 -75.3399 -1.48317 104.835 GPRESSAVG: 258400 -102.868 29.1602 -108.104 26.6159 23.7626 43.8972 -68.8989 5.39167 101.546 TIMING: 258400 CPU: 819.381, 0.00310537/step Wall: 819.381, 0.00310538/step, 0.208405 hours remaining, 240.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 258400 4058.5087 20616.6296 14708.4324 233.8767 -202542.6712 2552.9976 105.9747 0.0000 52346.8437 -107919.4079 300.8380 -160266.2516 -107559.0150 300.2280 -87.3488 -58.3094 763148.3749 6.8642 7.4801 PRESSURE: 258440 -269.798 138.931 -241.153 114.215 -109.231 50.4693 -239.567 7.1995 -211.596 GPRESSURE: 258440 -191.377 157.682 -168.265 36.9866 -140.526 73.6975 -263.254 -70.0396 -177.459 PRESSAVG: 258440 -50.6506 50.2608 -58.3939 35.9861 42.8403 45.0487 -70.5094 -7.29302 -23.3792 GPRESSAVG: 258440 -52.3512 41.1684 -53.126 30.677 37.2358 29.5832 -68.8799 1.54556 -16.2636 TIMING: 258440 CPU: 819.505, 0.0030985/step Wall: 819.505, 0.00309849/step, 0.207909 hours remaining, 240.105469 MB of memory in use. ENERGY: 258440 4011.5255 20597.8469 14726.2575 253.2224 -202966.3491 3005.6154 118.2262 0.0000 52320.0507 -107933.6044 300.6841 -160253.6551 -107569.1786 300.1890 -196.8751 -169.7872 763792.3019 -10.3965 -10.4597 PRESSURE: 258480 -130.703 101.672 23.657 66.6932 158.935 -202.874 2.74496 -156.033 -29.3763 GPRESSURE: 258480 -92.9367 75.6934 45.6562 49.1329 182.136 -286.163 1.17854 -30.1764 -1.58276 PRESSAVG: 258480 -29.5134 91.7648 16.8985 61.1782 -11.2695 -16.4812 16.8705 -17.6563 -8.80471 GPRESSAVG: 258480 -31.8823 89.4541 15.3425 68.0965 -2.63859 -6.51873 19.5755 -14.2866 -15.5071 TIMING: 258480 CPU: 819.629, 0.00310478/step Wall: 819.629, 0.00310479/step, 0.208297 hours remaining, 240.105469 MB of memory in use. ENERGY: 258480 4036.3324 20670.9331 14762.4381 267.8532 -202762.0236 2863.5070 121.2120 0.0000 52097.9354 -107941.8124 299.4076 -160039.7479 -107590.4690 300.4468 -0.3816 29.2056 764409.5854 -16.5292 -16.6760 PRESSURE: 258520 100.176 214.422 26.211 162.511 -115.043 -185.325 -24.7096 -97.2254 -244.793 GPRESSURE: 258520 136.88 257.232 13.6677 302.23 -136.399 -97.2063 -1.86025 -175.474 -188.32 PRESSAVG: 258520 -78.0318 192.031 35.3148 139.306 4.14984 -149.962 -6.85539 -73.8354 10.4034 GPRESSAVG: 258520 -77.3882 197.998 35.1042 129.397 -1.70853 -148.295 -10.6793 -76.6613 15.5436 TIMING: 258520 CPU: 819.752, 0.00309012/step Wall: 819.752, 0.00309012/step, 0.207278 hours remaining, 240.105469 MB of memory in use. ENERGY: 258520 4044.4046 20540.1259 14746.6836 233.1097 -202744.6137 2873.9212 118.4246 0.0000 52200.4841 -107987.4599 299.9969 -160187.9440 -107624.9732 300.2731 -86.5536 -62.6129 764247.7813 -21.1595 -21.1843 PRESSURE: 258560 27.2561 185.412 24.0074 174.393 26.5546 48.0293 -33.7999 103.352 -67.5446 GPRESSURE: 258560 98.3519 140.153 3.774 225.583 104.073 7.24566 29.1411 62.0351 -132.41 PRESSAVG: 258560 -60.6508 65.7086 10.435 31.2361 -1.02307 -143.377 -47.9745 -62.7326 -97.1016 GPRESSAVG: 258560 -59.4293 60.1298 4.49085 34.4639 2.6092 -144.961 -33.6961 -68.7409 -103.976 TIMING: 258560 CPU: 819.877, 0.00310405/step Wall: 819.877, 0.00310404/step, 0.208178 hours remaining, 240.105469 MB of memory in use. ENERGY: 258560 4033.2407 20505.7114 14729.8882 244.4642 -202706.6240 2952.0788 107.7186 0.0000 52127.8572 -108005.6649 299.5795 -160133.5221 -107647.8310 299.7075 -4.5780 23.3383 765848.4973 -52.9252 -53.5989 PRESSURE: 258600 -39.6709 -17.6541 -65.8155 21.798 -272.915 -315.225 -99.0902 -272.729 -205.489 GPRESSURE: 258600 14.6401 -1.05973 -104.876 42.7888 -271.632 -212.966 -199.955 -339.281 -174.814 PRESSAVG: 258600 96.156 85.4886 137.846 101.325 -14.8315 -65.2865 92.5875 -26.5871 -7.39495 GPRESSAVG: 258600 94.2499 91.6973 142.042 100.664 -13.3342 -72.9315 79.3605 -20.7002 -6.03478 TIMING: 258600 CPU: 820.001, 0.00311256/step Wall: 820.001, 0.00311256/step, 0.208715 hours remaining, 240.105469 MB of memory in use. ENERGY: 258600 3927.8549 20605.5557 14622.1892 235.8711 -202620.7031 2842.9527 104.3023 0.0000 52340.0385 -107941.9386 300.7989 -160281.9771 -107574.1743 300.2019 -172.6917 -143.9355 765599.6186 24.6432 24.9603 PRESSURE: 258640 150.063 134.642 -168.946 176.728 -169.324 -51.2039 -162.504 -29.7263 -294.848 GPRESSURE: 258640 166.679 32.9036 -100.436 188.798 -125.842 -119.803 -147.506 -37.9273 -276.713 PRESSAVG: 258640 26.5799 -12.8776 -19.2721 30.9685 -22.1128 -90.0652 -37.7713 -64.0725 -14.4527 GPRESSAVG: 258640 27.1061 -21.2761 -7.54131 36.2281 -26.0748 -85.2277 -44.4716 -63.0204 -11.0713 TIMING: 258640 CPU: 820.126, 0.00312967/step Wall: 820.126, 0.00312967/step, 0.209827 hours remaining, 240.105469 MB of memory in use. ENERGY: 258640 3971.3144 20623.6334 14702.5348 249.4582 -202946.7897 3006.3903 114.6122 0.0000 52342.8139 -107936.0325 300.8149 -160278.8464 -107565.9782 300.1926 -104.7030 -78.6254 765698.5158 -3.3285 -3.3467 PRESSURE: 258680 -323.354 33.1058 147.241 57.3061 -401.391 -243.561 158.153 -285.604 -420.152 GPRESSURE: 258680 -280.423 -17.3641 170.835 118.991 -370.043 -247.566 137.185 -184.131 -417.817 PRESSAVG: 258680 54.7111 28.9031 116.857 72.5222 11.347 -10.0191 130.719 -17.1722 21.243 GPRESSAVG: 258680 53.1356 24.9484 103.558 61.1971 16.2214 -7.01027 131.026 -20.7315 20.1679 TIMING: 258680 CPU: 820.25, 0.00310464/step Wall: 820.25, 0.00310464/step, 0.208115 hours remaining, 240.105469 MB of memory in use. ENERGY: 258680 3959.1176 20711.9120 14688.1806 236.1725 -202687.3526 2831.4238 123.9713 0.0000 52209.0847 -107927.4902 300.0463 -160136.5748 -107561.8088 300.3697 -381.6325 -356.0945 766247.2528 29.1004 29.8416 PRESSURE: 258720 336.918 104.284 -306.286 102.315 75.773 242.408 -339.423 144.677 345.583 GPRESSURE: 258720 320.374 72.1915 -252.659 105.121 140.978 160.435 -350.537 77.7575 388.695 PRESSAVG: 258720 54.6552 46.0831 -22.7771 49.7998 -96.7991 108.486 -35.2207 8.09689 27.0549 GPRESSAVG: 258720 54.8485 55.7082 -22.2152 59.061 -94.0563 109.853 -30.5439 -6.7511 23.8316 TIMING: 258720 CPU: 820.374, 0.00309587/step Wall: 820.374, 0.00309587/step, 0.207492 hours remaining, 240.105469 MB of memory in use. ENERGY: 258720 3941.8903 20561.2386 14661.6680 263.5734 -202759.6002 3025.8722 121.3236 0.0000 52232.3554 -107951.6787 300.1801 -160184.0341 -107591.5601 300.3001 252.7581 283.3488 765411.6002 -5.0296 -5.1254 PRESSURE: 258760 43.9431 -39.4194 18.6485 -87.8403 171.548 26.4256 -6.62358 -50.1131 127.644 GPRESSURE: 258760 31.3492 -31.118 -22.7478 -101.243 224.083 114.081 -125.745 -45.1864 180.241 PRESSAVG: 258760 -28.2461 19.4439 -5.08782 -6.10786 9.23827 47.0102 -34.7768 -33.6248 -36.8198 GPRESSAVG: 258760 -23.4563 12.5077 -1.39197 3.72635 -0.345499 48.3605 -40.431 -21.7754 -31.3619 TIMING: 258760 CPU: 820.497, 0.00307653/step Wall: 820.497, 0.00307653/step, 0.206161 hours remaining, 240.105469 MB of memory in use. ENERGY: 258760 3938.1893 20647.6888 14761.4485 277.3944 -202963.7967 3074.4381 127.7020 0.0000 52241.0327 -107895.9029 300.2299 -160136.9356 -107544.2633 301.1698 114.3782 145.2245 765341.8071 -18.6092 -18.3879 PRESSURE: 258800 75.1613 -49.9604 -182.39 -124.651 97.1336 287.77 -214.189 232.496 -143.926 GPRESSURE: 258800 95.9001 -23.5157 -38.5691 -85.4491 126.246 259.624 -119.586 285.57 -118.769 PRESSAVG: 258800 -45.4682 5.22811 -38.6365 -63.2851 91.8025 -0.580693 -54.4239 -65.5292 41.5425 GPRESSAVG: 258800 -45.9235 15.2943 -36.811 -73.2733 93.1883 -5.06118 -50.6632 -60.7975 37.8395 TIMING: 258800 CPU: 820.621, 0.00309815/step Wall: 820.621, 0.00309815/step, 0.207576 hours remaining, 240.109375 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: 258800 4014.8034 20574.7844 14693.7567 254.0166 -202847.0094 3125.8333 119.8502 0.0000 52209.4615 -107854.5034 300.0485 -160063.9649 -107485.9901 300.6648 9.4561 34.4591 766153.6787 29.2923 28.3681 PRESSURE: 258840 45.918 61.2318 -51.6618 16.0211 -180.194 -137.874 -135.474 -149.478 -161.373 GPRESSURE: 258840 54.3488 -36.8079 17.5987 0.878095 -122.9 -186.895 -199.788 -80.1879 -136.408 PRESSAVG: 258840 89.0947 48.1606 75.8634 -10.1366 15.7736 25.7521 8.85292 -19.9696 16.317 GPRESSAVG: 258840 79.5835 42.4561 72.9915 -2.34803 21.3948 22.1051 19.0626 -15.8163 21.71 TIMING: 258840 CPU: 820.745, 0.00308949/step Wall: 820.745, 0.00308949/step, 0.206962 hours remaining, 240.109375 MB of memory in use. ENERGY: 258840 3924.3899 20594.1784 14742.3209 255.9002 -202930.4803 2827.8640 121.6495 0.0000 52543.4634 -107920.7141 301.9680 -160464.1775 -107557.3561 301.0661 -98.5496 -68.3198 765923.2359 40.3951 40.8961 PRESSURE: 258880 3.24844 16.2081 201.057 -17.2206 -102.947 -217.263 68.966 -207.575 325.606 GPRESSURE: 258880 30.5589 -65.5146 262.912 -4.31587 -56.5163 -159.519 17.3338 -178.543 327.514 PRESSAVG: 258880 -68.5664 127.38 46.2595 89.487 27.755 -105.016 -59.7723 -114.078 101.171 GPRESSAVG: 258880 -62.368 124.741 43.4791 80.2425 26.9468 -95.0424 -67.5942 -124.789 95.7715 TIMING: 258880 CPU: 820.868, 0.00308457/step Wall: 820.868, 0.00308457/step, 0.206598 hours remaining, 240.109375 MB of memory in use. ENERGY: 258880 3959.0528 20569.3634 14700.2678 223.9657 -202706.4859 3115.2832 114.5419 0.0000 52144.3327 -107879.6783 299.6742 -160024.0110 -107512.9909 300.4304 75.3026 100.5189 765911.0882 20.1200 20.1168 PRESSURE: 258920 -189.47 178.624 129.689 159.935 -119.794 -397.866 12.813 -360.287 -122.591 GPRESSURE: 258920 -52.3543 311.33 133.754 86.7757 -69.7941 -302.252 83.1661 -240.836 -224.535 PRESSAVG: 258920 -22.085 -35.6402 118.219 -61.3787 92.0833 -64.6795 -11.5353 -40.2829 -50.4642 GPRESSAVG: 258920 -15.8937 -24.6769 126.024 -59.4387 86.5628 -69.5837 -7.9014 -38.7316 -51.6394 TIMING: 258920 CPU: 820.992, 0.00309001/step Wall: 820.992, 0.00309001/step, 0.206928 hours remaining, 240.109375 MB of memory in use. ENERGY: 258920 4013.0548 20446.8727 14776.5167 252.1902 -203173.2396 3255.5890 116.5299 0.0000 52426.1346 -107886.3519 301.2937 -160312.4865 -107509.3224 300.4246 -143.9516 -115.5613 765222.8443 6.5114 6.3432 PRESSURE: 258960 -22.6233 -117.468 71.3977 -131.464 21.5054 -52.7927 16.569 0.64484 50.5609 GPRESSURE: 258960 -59.0487 -161.551 104.946 -158.139 162.605 -31.0969 -75.4618 32.8244 41.6464 PRESSAVG: 258960 -28.7654 5.15216 90.8493 -15.4012 31.6988 -58.77 9.77591 -2.9755 -17.3586 GPRESSAVG: 258960 -33.1563 1.49145 78.3877 -23.7026 41.1171 -60.6088 17.3322 -0.954534 -21.534 TIMING: 258960 CPU: 821.116, 0.00311244/step Wall: 821.116, 0.00311244/step, 0.208395 hours remaining, 240.109375 MB of memory in use. ENERGY: 258960 3929.5081 20487.8201 14740.7972 229.6524 -203023.6991 3063.5029 111.5265 0.0000 52372.5851 -108088.3069 300.9860 -160460.8919 -107715.4562 300.1449 16.4810 48.4010 766266.7801 -4.8084 -4.5244 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: 259000 -204.412 82.7895 221.406 74.3354 94.9083 15.1098 235.635 14.2924 23.5052 GPRESSURE: 259000 -124.642 59.3052 227.46 5.35224 77.0774 -66.6075 172.765 50.6539 42.5842 PRESSAVG: 259000 -84.9163 -32.0274 45.306 -38.7427 135.63 -72.594 22.9271 -45.9046 35.3963 GPRESSAVG: 259000 -81.7566 -33.7904 44.5438 -41.0864 123.149 -67.7148 15.9743 -47.8563 43.8097 TIMING: 259000 CPU: 821.32, 0.0050953/step Wall: 821.32, 0.0050953/step, 0.341102 hours remaining, 240.109375 MB of memory in use. ENERGY: 259000 4019.9216 20542.7415 14773.1180 252.9098 -202996.4811 3040.0949 121.0716 0.0000 52101.4304 -108145.1934 299.4276 -160246.6237 -107785.0215 299.7189 -28.6660 -1.6600 766560.2452 28.7035 28.4008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 259000 PRESSURE: 259040 5.23543 -83.4165 -102.022 -67.192 -71.0798 -57.2546 -68.7388 -46.8738 -167.657 GPRESSURE: 259040 -28.8211 -21.3119 -86.6912 -2.10555 30.0866 -81.45 -187.197 -67.9139 -154.205 PRESSAVG: 259040 -99.1112 23.5918 -46.7468 23.0048 -49.1427 -57.9456 -22.5238 -58.138 -32.9206 GPRESSAVG: 259040 -101.815 24.6634 -29.7628 38.3504 -41.8406 -54.8412 -30.2501 -52.6022 -36.5819 TIMING: 259040 CPU: 821.456, 0.00339911/step Wall: 821.456, 0.00339911/step, 0.227514 hours remaining, 240.109375 MB of memory in use. ENERGY: 259040 3991.2222 20662.4581 14770.4518 241.5587 -202748.4495 2961.2458 125.9585 0.0000 51902.3571 -108093.1974 298.2836 -159995.5545 -107723.3323 299.5922 -77.8338 -50.9799 767121.1479 -60.3915 -60.0792 PRESSURE: 259080 3.82335 224.963 -232.089 233.054 233.696 74.2092 -177.338 114.836 12.2069 GPRESSURE: 259080 34.3741 162.919 -193.176 104.63 218.516 72.4429 -186.67 115.693 85.9481 PRESSAVG: 259080 -127.515 94.8783 -129.102 111.916 150.203 60.3368 -78.5574 87.5148 -17.9609 GPRESSAVG: 259080 -125.631 90.384 -144.204 96.4541 149.186 55.8092 -70.2986 83.7852 -18.0241 TIMING: 259080 CPU: 821.58, 0.00308932/step Wall: 821.58, 0.00308932/step, 0.206744 hours remaining, 240.109375 MB of memory in use. ENERGY: 259080 3979.8493 20354.9725 14771.9601 231.5148 -202793.8215 3184.8203 118.2194 0.0000 52045.9376 -108106.5477 299.1087 -160152.4853 -107745.9790 299.0753 83.2421 112.9462 765455.3764 1.5757 1.8437 PRESSURE: 259120 -38.3473 43.3502 -82.916 -1.28894 -199.434 -205.502 43.1377 -121.873 46.6905 GPRESSURE: 259120 -16.6936 7.54727 -66.4532 89.9926 -159.15 -128.213 17.2521 94.3928 59.5877 PRESSAVG: 259120 -42.0763 59.3528 -55.6299 42.3757 10.3903 -165.302 29.4518 -102.866 23.4399 GPRESSAVG: 259120 -43.7734 62.8597 -46.0012 54.3244 11.7324 -159.538 26.1083 -102.405 23.1451 TIMING: 259120 CPU: 821.703, 0.00309549/step Wall: 821.703, 0.00309549/step, 0.207122 hours remaining, 240.109375 MB of memory in use. ENERGY: 259120 4059.8365 20506.6329 14804.2162 245.4744 -203444.6877 3330.6855 114.4062 0.0000 52117.5295 -108265.9063 299.5202 -160383.4358 -107908.7640 299.2402 -63.6971 -38.7520 765616.7784 -2.7487 -2.9653 PRESSURE: 259160 -313.582 -124.865 -289.611 -201.56 -295.727 286.756 -121.665 303.271 -243.188 GPRESSURE: 259160 -257.783 -134.245 -358.37 -212.928 -219.778 267.516 -121.522 323.115 -269.999 PRESSAVG: 259160 24.7162 61.169 -140.13 -9.74199 -23.6489 28.1885 5.39022 76.2942 53.7697 GPRESSAVG: 259160 24.262 63.7179 -152.507 -4.20765 -24.0572 25.8769 19.4984 75.9058 55.0146 TIMING: 259160 CPU: 821.827, 0.00309427/step Wall: 821.827, 0.00309428/step, 0.207007 hours remaining, 240.109375 MB of memory in use. ENERGY: 259160 4020.1062 20501.9854 14734.4288 245.6996 -203021.3207 2990.9190 122.8611 0.0000 52078.8041 -108326.5166 299.2976 -160405.3207 -107960.6280 299.2177 -284.1658 -249.1867 766266.4323 18.2790 18.4065 PRESSURE: 259200 -1.90945 -58.7933 -223.723 -143.246 29.4846 23.0851 -52.6806 -23.5828 -201.087 GPRESSURE: 259200 10.1571 29.1928 -200.181 -180.595 27.4795 26.4593 -35.4464 12.2589 -148.409 PRESSAVG: 259200 -26.7329 27.2583 -170.305 -52.6173 10.8958 59.2203 5.50524 49.2355 -81.9517 GPRESSAVG: 259200 -28.595 22.5312 -167.934 -67.0091 9.91524 51.4744 -8.0595 52.6583 -80.3967 TIMING: 259200 CPU: 821.951, 0.00309109/step Wall: 821.951, 0.00309109/step, 0.20676 hours remaining, 240.109375 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: 259200 4033.1061 20486.1553 14744.1646 247.4942 -202757.6261 2928.4276 115.7339 0.0000 51894.0688 -108308.4755 298.2359 -160202.5444 -107949.0584 298.8182 -57.8374 -36.9242 766175.8113 -32.5963 -33.0255 PRESSURE: 259240 7.02323 133.74 -8.82684 52.8629 -132.013 -71.0944 145.873 -152.72 370.102 GPRESSURE: 259240 128.389 162.187 1.97076 45.3363 -88.7008 -107.46 74.4129 -57.875 291.685 PRESSAVG: 259240 30.6306 7.0449 -197.524 -74.873 -24.3707 -8.04066 -25.2988 -73.5922 38.6008 GPRESSAVG: 259240 33.5345 4.98746 -198.81 -74.2465 -17.1296 -2.72305 -16.6389 -79.8176 29.0067 TIMING: 259240 CPU: 822.074, 0.00308922/step Wall: 822.074, 0.00308922/step, 0.2066 hours remaining, 240.109375 MB of memory in use. ENERGY: 259240 3914.9356 20518.2283 14815.1171 249.6411 -203074.9990 3257.4709 102.2125 0.0000 51995.1447 -108222.2487 298.8168 -160217.3934 -107864.7605 298.5891 81.7043 110.4577 764620.5136 14.9536 15.1372 PRESSURE: 259280 -59.7015 24.0555 22.019 -24.3062 188.152 -69.991 54.6549 -133.111 172.392 GPRESSURE: 259280 18.2939 -40.2075 46.7021 -54.6592 143.871 -84.9851 27.9644 51.0968 200.478 PRESSAVG: 259280 -36.7037 148.245 -87.6904 79.7563 108.817 48.0542 11.6728 -28.267 77.6004 GPRESSAVG: 259280 -37.0718 154.031 -78.8172 84.7165 101.865 51.9272 7.43272 -22.4488 83.4332 TIMING: 259280 CPU: 822.198, 0.00309193/step Wall: 822.198, 0.00309193/step, 0.206747 hours remaining, 240.109375 MB of memory in use. ENERGY: 259280 3950.6260 20552.3297 14750.0107 241.4036 -202771.8223 2920.1303 110.0076 0.0000 51872.8564 -108374.4581 298.1140 -160247.3145 -108024.8341 298.5600 100.2810 120.8809 765491.0878 49.9046 49.4089 PRESSURE: 259320 -293.701 112.181 226.576 104.993 186.559 -26.5009 211.187 -29.069 65.6355 GPRESSURE: 259320 -188.872 91.6388 206.469 163.863 225.392 -59.0972 193.9 -7.91542 15.4393 PRESSAVG: 259320 -18.5097 101.288 65.1352 71.1773 4.57738 2.83027 68.2424 -25.5831 -26.0008 GPRESSAVG: 259320 -20.5547 93.1181 62.4901 78.9897 1.59515 2.66041 62.4303 -38.9366 -21.0989 TIMING: 259320 CPU: 822.322, 0.00309202/step Wall: 822.322, 0.00309202/step, 0.206718 hours remaining, 240.109375 MB of memory in use. ENERGY: 259320 4032.3763 20348.2272 14684.5907 241.0304 -203224.2085 3166.9782 107.2745 0.0000 52286.2138 -108357.5173 300.4896 -160643.7311 -107986.4745 299.2669 -13.8353 17.3197 764060.3961 -13.3111 -13.3528 PRESSURE: 259360 361.17 -126.463 -59.201 -98.181 30.4421 -174.009 -109.062 -140.726 -376.792 GPRESSURE: 259360 377.272 -90.4655 -67.4636 -190.655 80.5561 -197.81 -147.81 -186.672 -371.134 PRESSAVG: 259360 -82.0501 128.45 104.525 137.417 59.2162 -167.994 73.2026 -165.791 -11.2016 GPRESSAVG: 259360 -84.0395 131.894 101.171 127.955 64.8534 -173.856 76.3911 -160.335 -13.0377 TIMING: 259360 CPU: 822.446, 0.00310245/step Wall: 822.446, 0.00310245/step, 0.207381 hours remaining, 240.109375 MB of memory in use. ENERGY: 259360 3992.7942 20664.9415 14704.3374 259.9118 -202901.9649 2829.8138 107.8551 0.0000 52089.3033 -108253.0077 299.3579 -160342.3111 -107901.8169 299.3332 4.9400 28.8980 765239.6426 -11.3452 -10.7413 PRESSURE: 259400 180.283 23.9099 52.4762 59.2631 215.707 129.27 45.4817 154.193 152.801 GPRESSURE: 259400 261.209 54.0137 -50.0293 123.711 163.048 183.069 65.4877 152.021 216.132 PRESSAVG: 259400 50.6642 -118.659 68.8882 -81.7778 -53.0837 -96.4112 38.3305 -74.1904 20.1573 GPRESSAVG: 259400 53.9213 -111.34 81.2968 -80.5262 -56.6353 -93.3161 39.5059 -71.472 19.7352 TIMING: 259400 CPU: 822.57, 0.00310447/step Wall: 822.57, 0.00310446/step, 0.207482 hours remaining, 240.109375 MB of memory in use. ENERGY: 259400 4016.9295 20429.7999 14700.3486 263.6356 -203376.7681 3471.3539 115.7406 0.0000 52036.9321 -108342.0279 299.0570 -160378.9600 -107987.7911 299.7385 182.9301 213.4630 764704.8985 5.9126 5.6738 PRESSURE: 259440 -468.556 -104.878 -28.5681 -123.384 -149.538 -238.766 -52.526 -167.658 70.1173 GPRESSURE: 259440 -428.627 -157.651 27.2613 -126.479 -6.40252 -282.073 53.4923 -99.4164 -55.3071 PRESSAVG: 259440 -66.7268 -106.827 33.1018 -92.196 63.5897 -81.7232 18.7985 -30.0045 23.9713 GPRESSAVG: 259440 -66.21 -114.364 25.1545 -98.7002 59.9342 -80.5777 22.5663 -23.2045 26.9367 TIMING: 259440 CPU: 822.694, 0.00310691/step Wall: 822.694, 0.00310692/step, 0.207611 hours remaining, 240.109375 MB of memory in use. ENERGY: 259440 3989.3760 20567.6496 14697.0643 253.9086 -202822.1669 2911.9395 133.1660 0.0000 51960.8208 -108308.2421 298.6196 -160269.0629 -107943.1658 299.3429 -182.6590 -163.4457 767143.5553 6.9447 6.8870 PRESSURE: 259480 -451.603 -15.0661 -190.465 -88.3697 -36.6624 -191.209 -188.766 -119.962 -613.428 GPRESSURE: 259480 -368.718 1.43735 -134.845 -56.9135 -142.452 -177.638 -263.384 45.2731 -520.376 PRESSAVG: 259480 -56.1787 -24.4548 29.7373 -75.3032 17.9611 -100.916 17.6643 -14.4136 -14.1721 GPRESSAVG: 259480 -59.0668 -26.3695 31.954 -64.456 19.1789 -109.605 6.28948 -16.4261 -13.1942 TIMING: 259480 CPU: 822.819, 0.00311646/step Wall: 822.819, 0.00311646/step, 0.208214 hours remaining, 240.109375 MB of memory in use. ENERGY: 259480 4040.5447 20512.5559 14716.4540 247.9480 -202603.8598 2715.4132 123.2355 0.0000 51968.6219 -108279.0867 298.6644 -160247.7086 -107920.8999 298.9926 -367.2311 -343.8489 766706.6014 -17.4632 -17.6940 PRESSURE: 259520 -136.314 -26.1506 38.2901 -104.681 -153.693 -4.28286 60.1793 10.7347 -325.126 GPRESSURE: 259520 -89.9312 -51.8742 53.2688 -94.136 -119.661 -141.311 99.404 1.03764 -323.371 PRESSAVG: 259520 -45.887 93.7684 18.7067 13.2562 -31.498 -79.0027 30.0826 -39.3474 -5.42687 GPRESSAVG: 259520 -46.8694 95.3384 8.04766 10.9486 -21.7088 -69.0652 50.9956 -43.2696 -10.6943 TIMING: 259520 CPU: 822.944, 0.00311601/step Wall: 822.944, 0.003116/step, 0.208149 hours remaining, 240.109375 MB of memory in use. ENERGY: 259520 3930.8038 20531.3545 14620.7480 242.3982 -202761.1247 2718.7209 109.2662 0.0000 52367.8011 -108240.0320 300.9585 -160607.8331 -107868.6425 299.1883 -205.0444 -177.6542 765821.3981 -27.6040 -26.4242 PRESSURE: 259560 7.24301 139.931 -241.981 124.18 173.493 -178.909 -178.64 -179.644 50.4159 GPRESSURE: 259560 -38.1062 132.145 -201.338 187.505 164.217 -216.485 -40.264 -186.27 162.494 PRESSAVG: 259560 -125.594 92.076 68.5621 39.7108 29.9856 -55.7349 123.859 -42.6618 -5.78716 GPRESSAVG: 259560 -127.211 93.0548 84.423 44.8979 19.021 -55.7001 104.357 -31.4718 4.92776 TIMING: 259560 CPU: 823.067, 0.00309183/step Wall: 823.067, 0.00309183/step, 0.2065 hours remaining, 240.109375 MB of memory in use. ENERGY: 259560 4102.0573 20664.3495 14568.8230 262.8326 -203089.2047 3067.6592 113.1642 0.0000 52038.2360 -108272.0829 299.0645 -160310.3189 -107915.2170 299.3852 77.0505 96.2015 764567.3141 -33.7984 -34.4207 PRESSURE: 259600 65.3348 -88.5684 -69.8682 -81.939 113.292 298.368 -22.758 218.317 152.167 GPRESSURE: 259600 183.512 -163.213 -118.419 3.20774 138.61 340.05 11.7405 207.612 108.138 PRESSAVG: 259600 -57.8744 32.9459 -77.044 31.1243 1.76432 -43.4038 -21.8995 -81.1076 35.1879 GPRESSAVG: 259600 -45.1995 25.9005 -90.3424 31.8694 0.153211 -46.2091 -11.7637 -88.4409 24.8569 TIMING: 259600 CPU: 823.191, 0.00309718/step Wall: 823.191, 0.00309719/step, 0.206823 hours remaining, 240.109375 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: 259600 4006.2693 20539.2934 14672.5277 248.6808 -202743.3534 3002.5444 118.4341 0.0000 51813.0352 -108342.5685 297.7702 -160155.6038 -107989.0013 299.5875 110.2647 143.4200 764109.9577 -6.9740 -6.7298 PRESSURE: 259640 -221.146 146.319 -166.098 144.953 -80.8269 -58.9934 -166.614 -131.189 -59.407 GPRESSURE: 259640 -293.84 36.7514 -152.685 81.7116 -1.86126 -78.1242 -42.0398 -224.954 -7.40224 PRESSAVG: 259640 -42.4776 2.48794 36.3018 1.44488 6.78627 47.7737 60.0913 -40.7581 18.8564 GPRESSAVG: 259640 -47.2591 16.9406 40.1577 -3.9241 13.1171 45.1308 59.8735 -43.8874 17.7656 TIMING: 259640 CPU: 823.315, 0.00310379/step Wall: 823.315, 0.00310379/step, 0.20723 hours remaining, 240.109375 MB of memory in use. ENERGY: 259640 3934.0445 20517.2095 14672.2684 258.3307 -202678.6042 2783.8576 115.8140 0.0000 52005.1012 -108391.9783 298.8740 -160397.0795 -108028.9001 298.7918 -120.4599 -101.0346 764678.7767 -5.6116 -5.4588 PRESSURE: 259680 5.42984 197.816 -69.2075 179.519 -122.916 136.602 -97.9134 61.564 177.067 GPRESSURE: 259680 -0.927591 292.905 -122.01 136.62 -33.8282 165.741 -15.9315 55.9092 173.875 PRESSAVG: 259680 -144.314 117.569 50.8454 110.53 128.595 -3.59435 41.0806 -71.9302 -5.55425 GPRESSAVG: 259680 -147.797 108.303 58.4606 111.763 131.119 4.25235 32.0318 -78.8821 -5.48171 TIMING: 259680 CPU: 823.439, 0.00308218/step Wall: 823.439, 0.00308217/step, 0.205752 hours remaining, 240.109375 MB of memory in use. ENERGY: 259680 4021.8673 20622.1936 14692.0044 237.4338 -202710.4901 2917.3800 104.9271 0.0000 51688.1365 -108426.5473 297.0524 -160114.6838 -108077.6586 298.2395 19.8602 46.3731 764287.3431 -7.0910 -7.3867 PRESSURE: 259720 -250.632 95.9357 49.1896 28.9743 293.003 107.699 59.0067 -1.06219 568.896 GPRESSURE: 259720 -118.28 83.9426 -4.50668 -12.6731 240.581 63.0538 -85.6167 21.1303 564.034 PRESSAVG: 259720 -27.1012 74.2173 21.877 34.7445 77.9054 -14.8311 5.75739 -103.064 80.6156 GPRESSAVG: 259720 -26.0122 74.7854 17.3724 35.7151 74.2279 -8.45544 6.3444 -100.714 82.9719 TIMING: 259720 CPU: 823.562, 0.00308835/step Wall: 823.562, 0.00308835/step, 0.20613 hours remaining, 240.109375 MB of memory in use. ENERGY: 259720 3980.5155 20388.1858 14696.5731 244.8167 -203115.7193 3095.4323 104.2936 0.0000 52306.2300 -108299.6722 300.6046 -160605.9022 -107949.4726 299.5693 203.7557 228.7783 762721.8497 43.8066 43.7292 PRESSURE: 259760 55.4185 193.241 -234.645 77.6685 121.265 258.56 -191.842 141.783 147.475 GPRESSURE: 259760 94.6308 161.934 -201.547 29.8199 194.01 255.564 -136.206 146.929 132.152 PRESSAVG: 259760 -83.208 154.427 -87.3809 57.9569 104.671 103.694 -58.0925 -22.2579 38.0214 GPRESSAVG: 259760 -88.9457 151.63 -88.2235 42.9453 108.435 89.3366 -50.4791 -15.4984 39.2416 TIMING: 259760 CPU: 823.686, 0.00309408/step Wall: 823.686, 0.00309408/step, 0.206478 hours remaining, 240.109375 MB of memory in use. ENERGY: 259760 4006.3472 20563.3776 14758.5624 268.0476 -202960.9023 3067.3369 125.0402 0.0000 51914.9495 -108257.2408 298.3559 -160172.1903 -107903.9204 299.4720 108.0528 140.2642 763344.0820 19.8282 19.5770 PRESSURE: 259800 89.6963 -43.4681 89.7923 -169.974 98.7557 76.8772 141.656 2.80532 -35.4325 GPRESSURE: 259800 137.52 -36.3967 45.6841 -24.5913 125.127 90.9638 87.8043 126.793 -23.5549 PRESSAVG: 259800 -45.9008 101.309 -61.8596 -21.2714 50.2938 18.7777 -6.71266 -73.708 16.9462 GPRESSAVG: 259800 -41.9582 106.077 -55.2262 -4.59065 46.4511 18.6741 -4.68634 -66.7571 18.0334 TIMING: 259800 CPU: 823.811, 0.00311354/step Wall: 823.811, 0.00311354/step, 0.207742 hours remaining, 240.109375 MB of memory in use. ENERGY: 259800 3986.2598 20580.7404 14682.0453 240.4060 -202745.4721 2785.1153 116.2544 0.0000 52074.3799 -108280.2710 299.2722 -160354.6509 -107926.6849 299.4908 51.0065 79.6975 764157.5779 7.1131 7.5088 PRESSURE: 259840 130.45 -134.301 122.864 -245.564 167.067 140.539 99.8606 147.446 159.539 GPRESSURE: 259840 127.57 -201.956 181.09 -236.778 248.532 24.1272 71.3591 187.095 147.309 PRESSAVG: 259840 45.3645 15.0758 9.8962 -102.836 -16.7306 58.5708 26.8774 23.7655 -48.7864 GPRESSAVG: 259840 43.7837 15.4141 8.62837 -108.705 -15.6447 53.1583 27.5556 13.5821 -49.7043 TIMING: 259840 CPU: 823.935, 0.00311199/step Wall: 823.935, 0.00311199/step, 0.207604 hours remaining, 240.109375 MB of memory in use. ENERGY: 259840 4034.6806 20517.7999 14682.0658 256.0425 -202712.2929 2783.3445 113.2644 0.0000 51886.7000 -108438.3952 298.1936 -160325.0952 -108079.1936 299.0186 152.3519 174.4702 764013.2817 -6.7175 -7.1884 PRESSURE: 259880 -204.509 47.3286 131.643 15.6396 193.824 -246.657 64.7236 -247.363 -83.0284 GPRESSURE: 259880 -185.243 172.483 -5.1563 19.6002 203.13 -261.795 52.3322 -144.082 -31.3127 PRESSAVG: 259880 -106.234 40.3743 79.032 -32.4578 83.3024 -83.325 26.4532 -81.6571 -71.7662 GPRESSAVG: 259880 -101.725 41.6801 67.7459 -37.6143 81.0696 -70.2579 23.5131 -73.4555 -73.9777 TIMING: 259880 CPU: 824.06, 0.00312208/step Wall: 824.06, 0.00312207/step, 0.208242 hours remaining, 240.109375 MB of memory in use. ENERGY: 259880 4137.1954 20391.9298 14773.3186 254.5371 -202959.8540 2830.0922 121.2247 0.0000 51980.5401 -108471.0161 298.7329 -160451.5562 -108106.9828 298.4104 -31.2379 -4.4753 763985.8394 -31.5661 -31.5444 PRESSURE: 259920 36.2256 297.183 232.666 294.57 12.9604 -49.5795 166.228 -2.62727 -37.2871 GPRESSURE: 259920 32.601 162.405 270.025 292.831 82.38 -92.7267 202.625 130.964 -10.6549 PRESSAVG: 259920 -46.2672 53.8636 151.778 45.1452 102.454 68.5647 86.0568 89.9448 27.5739 GPRESSAVG: 259920 -45.4611 61.4379 154.549 46.8791 107.99 62.8904 87.6402 91.6472 20.2425 TIMING: 259920 CPU: 824.185, 0.00313571/step Wall: 824.185, 0.00313571/step, 0.209117 hours remaining, 240.109375 MB of memory in use. ENERGY: 259920 3953.4223 20416.9730 14713.5849 243.9572 -202951.4503 2993.5780 119.2203 0.0000 51962.3619 -108548.3527 298.6284 -160510.7146 -108188.2448 298.3135 3.9663 34.7754 762511.9726 27.9201 27.5903 PRESSURE: 259960 -332.44 -179.828 11.3039 -193.877 -193.336 197.87 -18.3459 245.058 128.258 GPRESSURE: 259960 -264.485 -170.438 -122.355 -182.492 -169.636 236.418 -61.3136 138.083 137.472 PRESSAVG: 259960 -39.1261 2.73634 94.3393 -12.8483 62.2881 101.093 34.2959 159.333 0.236761 GPRESSAVG: 259960 -47.2713 -2.98798 98.9534 -6.86269 63.5032 102.683 31.7169 153.165 6.84167 TIMING: 259960 CPU: 824.31, 0.00312676/step Wall: 824.31, 0.00312676/step, 0.208485 hours remaining, 240.109375 MB of memory in use. ENERGY: 259960 4042.6151 20443.6762 14778.0887 250.0756 -203046.2455 2728.5804 125.9923 0.0000 52108.6688 -108568.5485 299.4692 -160677.2172 -108216.8604 298.7594 -132.5062 -98.8826 764093.3249 7.7996 7.6912 PRESSURE: 260000 -129.825 -100.445 51.5834 -130.584 73.3144 -271.295 20.0304 -269.352 -152.801 GPRESSURE: 260000 -73.3021 -35.2144 -8.8249 -221.496 36.971 -372.793 66.6769 -217.55 -115.382 PRESSAVG: 260000 -85.1125 28.1582 23.7489 6.16415 119.084 -116.617 1.81543 -92.383 -5.83236 GPRESSAVG: 260000 -78.5755 22.9636 23.8699 -3.55075 112.033 -115.297 2.94267 -93.772 -5.74802 TIMING: 260000 CPU: 824.436, 0.0031505/step Wall: 824.436, 0.0031505/step, 0.210033 hours remaining, 240.109375 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: 260000 4004.2562 20610.5319 14772.5285 248.7641 -203005.1220 2802.3132 114.9016 0.0000 51787.9170 -108663.9094 297.6259 -160451.8264 -108316.0315 299.0168 -69.7708 -50.5711 763493.4247 9.3796 9.2365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 260040 -212.194 19.3226 -250.092 -15.988 -358.581 120.928 -283.795 142.07 -343.402 GPRESSURE: 260040 -297.432 74.156 -221.781 32.743 -265.342 129.664 -236.81 221.003 -262.676 PRESSAVG: 260040 -60.1893 35.1995 27.734 1.96758 97.5004 -94.3603 -4.53973 -78.4051 54.8371 GPRESSAVG: 260040 -62.8203 42.7186 26.6719 10.6794 95.7566 -88.5309 -7.60139 -78.7725 60.442 TIMING: 260040 CPU: 824.646, 0.00524429/step Wall: 824.646, 0.00524428/step, 0.34956 hours remaining, 240.109375 MB of memory in use. ENERGY: 260040 4002.2123 20708.8803 14711.2474 244.4416 -203389.5409 2960.9789 115.9753 0.0000 51986.5359 -108659.2692 298.7673 -160645.8051 -108310.9207 299.4883 -304.7256 -275.1502 763943.5466 30.7161 31.1261 PRESSURE: 260080 -182.56 220.681 13.9752 209.443 -157.178 -93.0498 -4.39404 -66.492 -285.374 GPRESSURE: 260080 -182.008 94.8563 33.0576 278.546 -43.7119 -127.482 -74.7458 -7.81797 -319.127 PRESSAVG: 260080 -93.1441 -60.2855 44.2133 -78.8212 124.028 -56.8527 11.0671 -35.3952 -102.028 GPRESSAVG: 260080 -89.314 -64.1905 44.9097 -82.9167 131.868 -63.0324 15.1829 -34.7631 -114.275 TIMING: 260080 CPU: 824.771, 0.00312666/step Wall: 824.771, 0.00312667/step, 0.208375 hours remaining, 240.109375 MB of memory in use. ENERGY: 260080 4012.5263 20405.7657 14768.8161 271.2943 -203190.0886 2975.9170 112.8928 0.0000 51986.3023 -108656.5742 298.7660 -160642.8765 -108289.5266 299.2305 -208.3708 -181.6156 763210.6923 -23.7146 -23.9073 PRESSURE: 260120 -24.8582 42.8897 149.966 34.9123 288.734 28.7885 238.871 43.3789 524.158 GPRESSURE: 260120 23.8625 98.4916 168.299 -5.15872 295.336 -122.643 254.43 29.2558 556.06 PRESSAVG: 260120 0.117903 168.472 44.0203 154.506 40.8525 -87.4727 89.6275 -63.6467 20.7881 GPRESSAVG: 260120 -3.69234 167.905 40.2144 160.632 35.6092 -84.9851 80.4525 -65.9074 29.8281 TIMING: 260120 CPU: 824.895, 0.00310566/step Wall: 824.895, 0.00310566/step, 0.20694 hours remaining, 240.109375 MB of memory in use. ENERGY: 260120 3994.1116 20382.5047 14759.6878 258.2213 -203412.0909 3141.4528 117.2809 0.0000 52094.0060 -108664.8259 299.3850 -160758.8319 -108311.7415 299.1225 262.6777 291.7529 763721.6091 20.5862 20.5817 PRESSURE: 260160 105.225 52.6391 -193.186 15.9402 10.995 -168.335 -110.001 -167.539 -203.799 GPRESSURE: 260160 122.669 8.94195 -169.206 86.8401 64.1898 -233.648 -244.123 -45.5281 -199.042 PRESSAVG: 260160 -57.9145 60.3643 -42.2501 41.5305 25.2251 7.62788 48.3133 24.2542 16.4806 GPRESSAVG: 260160 -59.8389 59.3942 -35.6084 39.4338 25.7108 -2.00352 53.9264 28.9785 17.066 TIMING: 260160 CPU: 825.02, 0.00310264/step Wall: 825.02, 0.00310264/step, 0.206705 hours remaining, 240.109375 MB of memory in use. ENERGY: 260160 4082.1864 20456.1320 14791.8806 241.6636 -203281.0033 3119.2428 125.0604 0.0000 51825.8095 -108639.0280 297.8436 -160464.8375 -108281.4523 298.7790 -29.1928 -4.0609 763888.1717 -5.4029 -5.6874 PRESSURE: 260200 -101.9 113.649 6.22612 42.4003 1.17495 95.7709 30.4144 40.2873 -51.5455 GPRESSURE: 260200 -104.674 66.2452 7.44003 62.866 -64.2322 72.4941 -70.6094 118.525 73.0232 PRESSAVG: 260200 -14.4666 73.6321 -75.8237 14.2295 64.4557 -13.6234 -9.45089 -31.9595 -59.6519 GPRESSAVG: 260200 -9.03491 72.284 -86.2147 17.9852 59.5222 -2.48445 -4.92968 -31.742 -63.5307 TIMING: 260200 CPU: 825.144, 0.00312329/step Wall: 825.144, 0.00312329/step, 0.208046 hours remaining, 240.109375 MB of memory in use. ENERGY: 260200 3927.0126 20591.9759 14744.0989 249.9571 -203124.3865 2869.5650 126.3554 0.0000 52018.7501 -108596.6715 298.9525 -160615.4216 -108231.6476 298.3551 -50.7570 -31.9611 764768.3166 -3.2210 -4.3478 PRESSURE: 260240 -122.346 42.3909 63.6604 -38.3381 -217.548 67.2688 26.7999 6.17202 -187.587 GPRESSURE: 260240 -108.178 -5.41893 49.9737 54.308 -108.443 -19.2478 122.886 39.7267 -227.858 PRESSAVG: 260240 24.7655 96.0201 -8.8551 19.9906 -14.674 83.2926 -28.578 15.8591 -55.6003 GPRESSAVG: 260240 22.2362 93.5705 3.15488 23.9745 -8.16601 73.8834 -47.5182 10.7374 -58.5432 TIMING: 260240 CPU: 825.27, 0.0031374/step Wall: 825.27, 0.0031374/step, 0.208951 hours remaining, 240.109375 MB of memory in use. ENERGY: 260240 4018.0936 20548.1912 14725.7836 240.4834 -203332.5733 2914.6759 114.0011 0.0000 52104.0203 -108667.3242 299.4425 -160771.3445 -108298.4257 298.5168 -175.8270 -148.1598 764620.9579 -15.1696 -14.8243 PRESSURE: 260280 -460.921 192.635 54.6144 162.493 -174.975 84.2677 -33.9736 97.6623 -44.6582 GPRESSURE: 260280 -372.747 30.9867 51.0372 123.387 -161.781 157.031 -24.6977 139.217 -70.2249 PRESSAVG: 260280 -50.0022 51.9527 75.675 -6.97754 147.401 20.0902 7.72137 -2.91126 -37.6373 GPRESSAVG: 260280 -48.2375 60.013 67.5811 -14.9037 141.184 26.6924 20.2607 -0.971483 -34.2778 TIMING: 260280 CPU: 825.395, 0.00313342/step Wall: 825.395, 0.00313342/step, 0.208651 hours remaining, 240.109375 MB of memory in use. ENERGY: 260280 3918.0124 20473.6752 14727.0014 249.7518 -203290.3063 2903.6078 110.3090 0.0000 52144.4093 -108763.5395 299.6746 -160907.9488 -108391.1767 298.6721 -226.8514 -201.5844 764526.1457 19.9205 19.5563 LDB: ============= START OF LOAD BALANCING ============== 838.591 LDB: ============== END OF LOAD BALANCING =============== 838.591 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 838.593 PRESSURE: 260320 -139.743 -218.884 -157.334 -220.127 -299.307 80.9905 -208.006 121.613 -564.62 GPRESSURE: 260320 -168.023 -184.343 -83.5808 -140.352 -148.651 -7.62953 -313.211 28.7743 -592.538 PRESSAVG: 260320 -142.948 24.3704 45.4657 19.3587 32.7354 81.227 -28.9376 110.766 0.323775 GPRESSAVG: 260320 -145.988 27.645 42.9886 13.475 33.8142 75.2699 -27.049 110.03 2.39808 TIMING: 260320 CPU: 825.522, 0.00317536/step Wall: 825.522, 0.00317536/step, 0.211408 hours remaining, 237.953125 MB of memory in use. ENERGY: 260320 3941.9431 20487.6665 14773.7608 237.4216 -202673.0105 2576.8320 108.3386 0.0000 51853.9066 -108693.1414 298.0051 -160547.0480 -108330.3657 298.4297 -334.5563 -303.0707 765807.4025 -36.6297 -36.5918 PRESSURE: 260360 145.859 -11.4023 -184.592 -33.7091 109.182 24.5618 -153.666 92.8922 286.939 GPRESSURE: 260360 176.744 5.86988 -102.792 -50.0478 146.331 2.79562 -294.404 103.776 286.936 PRESSAVG: 260360 74.7087 26.8505 -42.1307 12.1763 -92.0732 22.8775 -44.6597 71.8397 41.1679 GPRESSAVG: 260360 73.799 30.7637 -32.4517 13.963 -86.5693 17.5697 -45.3522 77.2734 35.6661 TIMING: 260360 CPU: 825.647, 0.00310972/step Wall: 825.647, 0.00310972/step, 0.207004 hours remaining, 238.156250 MB of memory in use. ENERGY: 260360 3952.3007 20458.5144 14727.2815 240.6922 -203512.6665 3268.5453 110.7817 0.0000 52033.1501 -108721.4005 299.0352 -160754.5506 -108360.6004 298.6553 180.6602 203.3369 763297.1794 7.9345 7.6319 LDB: ============= START OF LOAD BALANCING ============== 838.905 LDB: Largest compute 6994 load 0.028989 is 14.8% of average load 0.195927 LDB: Average compute 0.004389 is 2.2% of average load 0.195927 LDB: TIME 838.909 LOAD: AVG 0.195927 MAX 0.218113 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.281 MB LDB: TIME 838.909 LOAD: AVG 0.195927 MAX 0.218113 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.281 MB LDB: TIME 838.909 LOAD: AVG 0.195927 MAX 0.218113 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.281 MB LDB: ============== END OF LOAD BALANCING =============== 838.911 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 838.916 PRESSURE: 260400 53.2249 -39.1222 -234.005 -95.101 -164.743 20.6508 -175.526 47.5775 -123.202 GPRESSURE: 260400 54.2739 -61.2947 -99.3347 -95.9071 -144.476 78.7613 -124.3 59.1909 -60.9619 PRESSAVG: 260400 -39.7739 17.6414 -79.3861 -20.9002 45.2483 50.6876 -29.3032 117.847 -24.8758 GPRESSAVG: 260400 -42.13 2.67693 -87.578 -21.1673 41.7005 48.6659 -31.8779 119.431 -18.7573 TIMING: 260400 CPU: 825.783, 0.00340329/step Wall: 825.783, 0.00340329/step, 0.226508 hours remaining, 238.464844 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: 260400 3990.9759 20444.0615 14856.3226 249.3285 -203364.6919 3101.9560 116.7782 0.0000 51966.0019 -108639.2675 298.6493 -160605.2693 -108290.3131 299.0082 -78.2400 -50.3880 764427.8982 -6.4671 -6.3956 PRESSURE: 260440 -193.616 76.0973 55.2388 14.7105 216.638 70.325 24.6833 15.5847 -226.378 GPRESSURE: 260440 -185.765 146.14 38.6436 56.8113 179.826 0.812931 100.62 -4.91667 -115.044 PRESSAVG: 260440 -42.8788 -12.2576 158.196 -72.8254 59.7847 35.257 177.508 16.4871 -14.0852 GPRESSAVG: 260440 -38.9643 3.41365 159.251 -69.017 56.1718 40.5829 185.519 7.03308 -15.6514 TIMING: 260440 CPU: 825.908, 0.00314015/step Wall: 825.908, 0.00314015/step, 0.20896 hours remaining, 238.464844 MB of memory in use. ENERGY: 260440 3921.3718 20272.5634 14775.5629 247.3582 -203184.8370 2915.1694 114.5249 0.0000 52252.6947 -108685.5916 300.2970 -160938.2864 -108318.5703 298.3467 -67.7850 -40.3278 764409.8207 0.9402 0.5187 PRESSURE: 260480 537.053 215.075 149.29 155.174 11.3791 143.359 110.555 39.6767 294.143 GPRESSURE: 260480 524.851 173.107 87.0832 53.9723 135.192 133.764 10.0471 -35.2335 254.872 PRESSAVG: 260480 -74.112 39.5238 -2.99978 -21.6658 53.6206 61.5824 -31.5049 -32.3484 28.4637 GPRESSAVG: 260480 -71.3448 32.1332 -5.30873 -37.0842 56.9227 69.4771 -43.9406 -28.061 20.2346 TIMING: 260480 CPU: 826.034, 0.00313399/step Wall: 826.034, 0.00313399/step, 0.208515 hours remaining, 238.464844 MB of memory in use. ENERGY: 260480 3915.1527 20161.5455 14794.7975 242.5063 -203506.4038 3285.8553 118.6057 0.0000 52213.7171 -108774.2238 300.0729 -160987.9409 -108392.1012 298.7298 280.8582 304.9720 763246.2603 2.6575 1.9375 PRESSURE: 260520 -29.7824 -83.9312 202.318 -107.759 -126.296 77.0802 121.97 -51.8495 102.229 GPRESSURE: 260520 -15.1169 -103.348 223.324 -50.2179 -4.43864 67.4825 161.387 -83.5222 48.3927 PRESSAVG: 260520 8.37204 22.6664 99.9337 -24.4609 67.0087 79.9637 39.7217 -24.6009 -16.7709 GPRESSAVG: 260520 13.5834 19.4278 102.4 -5.46205 63.4562 81.9538 46.7006 -27.838 -16.3288 TIMING: 260520 CPU: 826.158, 0.00310951/step Wall: 826.158, 0.00310951/step, 0.206851 hours remaining, 238.464844 MB of memory in use. ENERGY: 260520 3919.0146 20275.3201 14756.4484 247.1498 -203185.7478 3243.2829 117.9906 0.0000 51955.6279 -108670.9135 298.5897 -160626.5413 -108298.4512 298.8503 -17.9497 9.6124 764662.6953 19.5366 20.2370 PRESSURE: 260560 -62.7884 -51.8007 -7.57865 -66.6139 465.417 212.487 -112.473 176.038 308.11 GPRESSURE: 260560 1.1172 -22.1047 39.5261 -188.574 439.902 253.698 -125.646 167.679 348.896 PRESSAVG: 260560 42.1378 -0.181818 112.097 -14.8022 -13.3857 173.281 7.66239 83.5573 -12.6049 GPRESSAVG: 260560 34.8618 0.76079 112.676 -21.6158 -12.2573 164.548 7.47829 88.2742 -6.88401 TIMING: 260560 CPU: 826.283, 0.00311912/step Wall: 826.283, 0.00311912/step, 0.207456 hours remaining, 238.464844 MB of memory in use. ENERGY: 260560 3863.9398 20391.0922 14750.8942 232.0025 -203103.0689 3071.4251 112.4588 0.0000 52052.4537 -108628.8026 299.1462 -160681.2563 -108263.0578 298.3816 236.9129 263.3050 764400.1061 5.3824 5.2402 PRESSURE: 260600 -59.6629 16.8432 -167.789 -8.22252 -294.04 -239.832 -233.791 -261.202 -90.6042 GPRESSURE: 260600 -60.1583 -18.3252 -213.269 -1.16197 -215.416 -179.301 -223.962 -178.042 -81.5533 PRESSAVG: 260600 -61.9155 -53.5067 104.025 -75.1044 9.99719 36.26 15.9741 14.3087 30.8977 GPRESSAVG: 260600 -62.5734 -54.3015 104.064 -70.0534 14.9706 38.0293 17.6075 19.4146 26.7553 TIMING: 260600 CPU: 826.408, 0.00312099/step Wall: 826.408, 0.00312099/step, 0.207546 hours remaining, 238.464844 MB of memory in use. ENERGY: 260600 4011.6842 20284.7090 14762.4999 215.7062 -202851.1819 2809.4612 115.5437 0.0000 52063.7562 -108587.8214 299.2111 -160651.5777 -108226.3220 298.8772 -148.1025 -119.0427 765890.5370 -7.0069 -6.9492 PRESSURE: 260640 -276.343 -95.6025 50.0268 -125.288 45.3142 -238.02 8.47585 -271.546 345.535 GPRESSURE: 260640 -208.2 -23.7227 90.2747 -159.972 -18.6491 -248.613 -75.8888 -151.227 426.636 PRESSAVG: 260640 -107.756 4.71891 58.1366 -22.2874 -16.7972 -70.5137 3.83852 -87.3711 52.4172 GPRESSAVG: 260640 -107.425 5.09178 53.1772 -25.556 -21.715 -64.221 -3.42844 -97.4149 56.4034 TIMING: 260640 CPU: 826.532, 0.00310671/step Wall: 826.532, 0.00310671/step, 0.206561 hours remaining, 238.464844 MB of memory in use. ENERGY: 260640 3999.7287 20400.6642 14722.3798 241.2285 -202863.3580 2936.3620 115.3205 0.0000 51902.3626 -108545.3117 298.2836 -160447.6743 -108187.1972 298.5112 38.1688 66.5955 765809.2500 -24.0455 -24.2456 PRESSURE: 260680 -157.967 224.159 14.9189 206.691 -65.144 226.638 2.98582 180.419 -251.069 GPRESSURE: 260680 -114.514 167.296 12.6844 172.392 -37.702 238.164 44.034 206.355 -249.082 PRESSAVG: 260680 -7.22205 9.46509 -20.7817 -17.154 -15.9109 148.925 -52.8013 100.321 45.0035 GPRESSAVG: 260680 -1.92752 6.51793 -18.6451 -16.7131 -13.2996 139.999 -41.7582 106.657 37.6696 TIMING: 260680 CPU: 826.657, 0.00311715/step Wall: 826.657, 0.00311715/step, 0.207222 hours remaining, 238.464844 MB of memory in use. ENERGY: 260680 3924.8236 20544.6887 14806.4253 241.0180 -202593.3181 2779.2028 114.5095 0.0000 51667.2438 -108515.4063 296.9324 -160182.6501 -108152.9375 298.1490 -158.0603 -133.7659 765962.6854 7.2902 7.4809 PRESSURE: 260720 81.4861 -219.464 -66.3682 -182.954 355.397 20.6522 -72.1562 36.0955 80.6034 GPRESSURE: 260720 49.4872 -139.634 -46.0878 -228.604 316.351 -65.586 -27.9034 8.66537 218.67 PRESSAVG: 260720 101.066 -18.8805 22.952 -6.2815 -30.899 -13.656 20.6863 -10.6918 -74.1305 GPRESSAVG: 260720 98.5659 -9.67216 21.8482 -8.15193 -28.0028 -10.3122 13.9107 -14.7386 -75.3009 TIMING: 260720 CPU: 826.781, 0.00309392/step Wall: 826.781, 0.00309392/step, 0.205642 hours remaining, 238.464844 MB of memory in use. ENERGY: 260720 3827.2881 20500.1938 14715.7119 258.5097 -202769.5382 2753.9122 124.3763 0.0000 52068.8919 -108520.6543 299.2406 -160589.5462 -108154.7199 298.1166 172.4954 194.8358 764997.2677 -1.3212 -1.5793 PRESSURE: 260760 -159.51 -64.7986 390.001 -12.0103 -263.955 -94.5514 345.103 -102.995 -92.7122 GPRESSURE: 260760 -141.729 -132.046 357.62 -173.592 -256.251 -64.9395 352.697 -102.67 -25.234 PRESSAVG: 260760 -22.2275 -208.05 64.0974 -160.506 36.9375 -35.697 34.4212 -33.5425 46.2076 GPRESSAVG: 260760 -20.879 -224.029 63.2625 -158.118 31.9019 -37.3415 36.532 -31.6379 50.9366 TIMING: 260760 CPU: 826.905, 0.00311954/step Wall: 826.905, 0.00311953/step, 0.20731 hours remaining, 238.464844 MB of memory in use. ENERGY: 260760 3972.1420 20233.4709 14740.2076 252.7777 -202610.5144 2785.1755 119.1752 0.0000 52015.0473 -108492.5182 298.9312 -160507.5655 -108123.7566 298.3463 -172.0591 -141.0715 765542.2261 20.3059 20.6532 PRESSURE: 260800 -50.9954 -207.896 11.5867 -189.787 301.506 -67.046 -54.3892 -94.1836 103.533 GPRESSURE: 260800 -42.2299 -164.473 72.4711 -181.972 271.523 -31.4212 -6.08905 -49.4302 170.401 PRESSAVG: 260800 -43.8396 -173.092 74.6225 -138.909 49.0463 -195.543 12.7809 -208.525 18.7336 GPRESSAVG: 260800 -48.8046 -159.258 82.0168 -131.121 48.6609 -190.107 7.33023 -216.836 22.7007 TIMING: 260800 CPU: 827.031, 0.00314286/step Wall: 827.031, 0.00314286/step, 0.208825 hours remaining, 238.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260800 3942.2726 20451.0148 14756.7463 238.1595 -203302.7877 3422.0857 104.6609 0.0000 51835.1979 -108552.6501 297.8976 -160387.8479 -108203.0887 297.8575 118.0145 133.2312 764403.7133 7.9801 7.5190 PRESSURE: 260840 -57.1223 152.168 -230.481 129.331 37.6619 -141.197 -228.251 -208.968 -124.676 GPRESSURE: 260840 54.7906 175.872 -151.957 44.9891 103.664 -98.2441 -233.162 -319.367 -199.789 PRESSAVG: 260840 -49.8741 -97.5423 -60.3215 -95.2652 162.535 -37.3247 -91.2744 -80.9239 -20.4075 GPRESSAVG: 260840 -41.9619 -101.855 -63.7299 -103.642 163.215 -40.0145 -83.1255 -74.6689 -29.1014 TIMING: 260840 CPU: 827.155, 0.00310657/step Wall: 827.155, 0.00310657/step, 0.20638 hours remaining, 238.722656 MB of memory in use. ENERGY: 260840 4006.2993 20150.6713 14747.2651 237.0410 -202873.3727 3011.6624 110.9395 0.0000 52045.4274 -108564.0667 299.1058 -160609.4941 -108193.7849 298.3965 -48.0455 -13.7781 764892.6729 30.7512 30.7171 PRESSURE: 260880 -22.1012 90.6891 317.934 33.2613 167.345 -2.14918 339.185 -113.998 295.366 GPRESSURE: 260880 -36.7255 142.673 322.135 68.3788 117.791 -11.5235 309.679 -105.928 408.973 PRESSAVG: 260880 -105.794 74.7555 37.1329 33.0953 58.8613 -103.011 46.5598 -196.388 25.7184 GPRESSAVG: 260880 -112.225 76.442 36.3743 40.1705 58.3478 -104.664 38.6643 -191.304 32.7172 TIMING: 260880 CPU: 827.28, 0.00312877/step Wall: 827.28, 0.00312876/step, 0.207819 hours remaining, 238.722656 MB of memory in use. ENERGY: 260880 3986.7273 20484.9028 14753.6524 238.2530 -202664.4480 2789.4812 113.3777 0.0000 51742.2854 -108555.7681 297.3636 -160298.0535 -108193.3540 298.1372 146.8701 163.3462 765507.5364 -7.0715 -7.0533 PRESSURE: 260920 -274.112 49.537 -154.829 8.52645 -686.914 -74.0818 -105.017 -146.146 -145.331 GPRESSURE: 260920 -221.871 108.502 -70.5945 -1.23635 -599.726 -144.702 -156.865 -115.062 -197.342 PRESSAVG: 260920 -50.2363 115.993 -67.5648 60.7876 -19.8443 -38.4458 -38.0658 -135.775 -73.555 GPRESSAVG: 260920 -52.8507 106.724 -64.2803 54.9473 -13.6644 -30.852 -33.2899 -138.015 -78.1923 TIMING: 260920 CPU: 827.405, 0.00311473/step Wall: 827.405, 0.00311473/step, 0.206853 hours remaining, 238.722656 MB of memory in use. ENERGY: 260920 3996.9652 20403.5749 14747.6090 258.0714 -202365.0344 2393.8588 120.4932 0.0000 51999.9152 -108444.5467 298.8442 -160444.4619 -108086.8225 298.4645 -368.7855 -339.6462 765449.6719 -47.8785 -48.2358 PRESSURE: 260960 -231.705 133.528 102.726 115.307 92.1561 11.8815 124.203 17.4175 -12.3433 GPRESSURE: 260960 -48.9015 135.154 38.7241 35.0133 27.1189 58.605 167.68 17.9233 -53.8159 PRESSAVG: 260960 10.2597 84.9331 -21.1763 57.608 -87.8319 5.86802 32.8428 -38.9518 5.85465 GPRESSAVG: 260960 11.7354 99.5531 -23.3512 62.2666 -96.438 0.281412 32.0544 -39.2735 14.94 TIMING: 260960 CPU: 827.529, 0.00309153/step Wall: 827.529, 0.00309153/step, 0.205278 hours remaining, 238.722656 MB of memory in use. ENERGY: 260960 3936.0189 20544.1220 14705.3060 240.3508 -202765.7340 2755.9005 123.4048 0.0000 51892.8970 -108567.7340 298.2292 -160460.6310 -108207.0920 298.6535 -50.6307 -25.1995 765240.8982 -23.9059 -23.2542 PRESSURE: 261000 117.042 -19.4401 18.782 -18.6447 86.8823 -114.932 13.188 -69.2807 53.7788 GPRESSURE: 261000 110.459 -4.16496 -54.1701 -36.9946 146.98 -141.338 74.9681 -45.6768 59.1645 PRESSAVG: 261000 -4.78036 -72.1925 89.9681 -78.1672 15.3129 -111.506 82.9644 -73.2573 -31.1368 GPRESSAVG: 261000 -8.09383 -71.7109 80.7036 -83.8863 24.6843 -104.954 82.6817 -65.8668 -37.8778 TIMING: 261000 CPU: 827.656, 0.00317481/step Wall: 827.656, 0.00317481/step, 0.210772 hours remaining, 238.722656 MB of memory in use. ENERGY: 261000 4007.1029 20410.6336 14739.1376 235.3412 -203427.2237 3214.6433 112.2536 0.0000 52100.6546 -108607.4569 299.4232 -160708.1115 -108248.9589 298.2732 85.9010 105.5343 764057.7915 -6.8681 -7.0958 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 -247.427 73.692 308.448 31.2341 -142.807 -191.556 250.888 -170.634 -31.8741 GPRESSURE: 261040 -218.815 -19.3711 328.296 69.501 -169.833 -75.9472 201.926 -123.206 36.8836 PRESSAVG: 261040 61.9602 -64.2763 16.2627 -80.5363 34.1681 -111.196 -10.6342 -65.2434 3.15313 GPRESSAVG: 261040 69.2165 -68.9759 24.1947 -76.0856 22.1464 -121.221 -4.18093 -69.0608 8.09852 TIMING: 261040 CPU: 827.904, 0.00620416/step Wall: 827.904, 0.00620416/step, 0.411818 hours remaining, 238.847656 MB of memory in use. ENERGY: 261040 3978.7558 20424.7839 14696.1554 256.9130 -202918.1714 2782.8348 105.4502 0.0000 52061.7262 -108611.5521 299.1995 -160673.2783 -108248.3542 298.8732 -140.7027 -117.2547 764515.1135 33.0938 33.1538 PRESSURE: 261080 -206.489 -76.8989 -79.2521 -170.618 -270.405 -241.54 -112.48 -249.04 104.421 GPRESSURE: 261080 -113.171 6.13552 -79.3001 -212.864 -213.227 -265.075 -127.422 -252.516 31.6177 PRESSAVG: 261080 -22.1507 -46.005 132.432 -111.198 45.3775 31.5623 89.6443 25.5516 2.57224 GPRESSAVG: 261080 -26.8967 -42.1007 132.798 -118.318 53.0114 36.4702 86.3238 19.3565 -0.459347 TIMING: 261080 CPU: 828.028, 0.00311569/step Wall: 828.028, 0.00311569/step, 0.206778 hours remaining, 238.847656 MB of memory in use. ENERGY: 261080 3943.0627 20403.9896 14672.0721 236.1841 -203158.8312 2975.7866 111.8817 0.0000 52117.7020 -108698.1524 299.5211 -160815.8545 -108339.5219 299.1910 -124.1575 -98.2602 764021.0990 8.5997 8.5518 PRESSURE: 261120 -251.692 -4.43901 211.029 -125.808 25.8371 286.042 196.487 222.798 -448.276 GPRESSURE: 261120 -224.941 49.6218 382.488 -184.937 102.509 200.472 192.162 143.254 -442.907 PRESSAVG: 261120 -45.1758 7.16589 113.619 -108.589 124.796 -53.4771 82.2985 -81.1261 34.6522 GPRESSAVG: 261120 -44.9686 6.73178 124.823 -101.287 126.485 -63.7257 64.3664 -74.3667 35.1637 TIMING: 261120 CPU: 828.153, 0.00310332/step Wall: 828.153, 0.00310332/step, 0.205922 hours remaining, 238.847656 MB of memory in use. ENERGY: 261120 3978.3425 20502.4935 14741.3521 224.9651 -203193.8960 2998.6736 108.2553 0.0000 51838.9082 -108800.9056 297.9189 -160639.8138 -108442.9250 298.0378 -224.7103 -188.4463 764053.8440 38.0906 38.8933 PRESSURE: 261160 -97.1829 122.144 -44.2458 62.5363 48.0449 -19.3723 -11.5797 -102.504 -316.688 GPRESSURE: 261160 -99.326 110.999 -146.702 86.0997 47.6695 78.3771 -56.6557 40.863 -251.198 PRESSAVG: 261160 -108.118 36.0289 27.193 -57.7786 26.3386 108.651 40.7563 12.4176 -0.593782 GPRESSAVG: 261160 -102.837 32.3126 24.6718 -60.9317 18.422 119.492 49.3282 14.7656 -0.587079 TIMING: 261160 CPU: 828.277, 0.00311229/step Wall: 828.277, 0.00311228/step, 0.206483 hours remaining, 238.847656 MB of memory in use. ENERGY: 261160 3897.1277 20341.2010 14700.9459 225.9382 -202919.4780 2898.1448 114.8889 0.0000 51899.4824 -108841.7491 298.2670 -160741.2315 -108477.8199 298.0684 -121.9420 -100.9516 766445.0746 -27.4578 -28.3342 PRESSURE: 261200 -105.703 -190.091 -86.4647 -136.719 138.554 -57.6409 -59.1911 -65.1322 -424.269 GPRESSURE: 261200 -113.02 -199.101 132.047 -65.5917 112.354 -126.387 -51.7676 -91.0817 -292.12 PRESSAVG: 261200 -49.3873 92.4328 -3.90034 90.1084 -63.4612 12.3748 15.2878 -34.2213 31.7767 GPRESSAVG: 261200 -49.0624 87.8991 -8.84164 87.6126 -56.7957 10.2371 27.1217 -38.0004 25.5495 TIMING: 261200 CPU: 828.401, 0.00308588/step Wall: 828.401, 0.00308588/step, 0.204697 hours remaining, 238.847656 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: 261200 4009.1892 20403.7325 14697.3808 271.2554 -202889.6486 2866.3914 108.2294 0.0000 51762.6600 -108770.8099 297.4807 -160533.4699 -108409.3206 297.6491 -130.4727 -97.5956 766340.2504 -27.0240 -26.7695 PRESSURE: 261240 42.6406 -120.522 -42.0795 -14.452 -541.482 -79.2982 -8.77794 -86.7893 13.2448 GPRESSURE: 261240 168.702 -111.172 8.71556 -29.4646 -566.148 -81.7996 64.3067 -28.7982 -23.8295 PRESSAVG: 261240 -115.021 -107.367 38.7925 -25.029 59.2549 -30.7985 73.0814 -30.5216 -30.5659 GPRESSAVG: 261240 -115.995 -97.3995 36.7769 -19.5098 56.1906 -28.1592 66.5114 -46.251 -26.8867 TIMING: 261240 CPU: 828.525, 0.00310564/step Wall: 828.525, 0.00310563/step, 0.205973 hours remaining, 238.847656 MB of memory in use. ENERGY: 261240 4023.1588 20538.4854 14756.2495 235.1198 -202364.7906 2423.1478 108.2377 0.0000 51597.4903 -108682.9011 296.5315 -160280.3914 -108323.1473 297.7130 -161.8654 -140.4252 767215.3835 -28.7775 -28.8969 PRESSURE: 261280 -92.1995 -151.224 412.618 -79.3229 70.1762 -13.8332 425.082 -47.9969 459.184 GPRESSURE: 261280 -59.556 -123.469 388.619 -67.3102 77.5539 -34.9558 473.035 -82.864 511.93 PRESSAVG: 261280 25.9137 -107.767 -33.9748 -8.6711 6.80101 -86.4656 -8.99021 -102.179 -44.9038 GPRESSAVG: 261280 26.8107 -109.001 -40.9233 -18.1509 5.39472 -85.9726 -2.91387 -96.9869 -43.6135 TIMING: 261280 CPU: 828.649, 0.00309784/step Wall: 828.649, 0.00309783/step, 0.205421 hours remaining, 238.917969 MB of memory in use. ENERGY: 261280 4055.6056 20313.1610 14706.5169 250.5611 -203182.3497 2999.7966 112.1737 0.0000 52076.5609 -108667.9740 299.2847 -160744.5349 -108308.5914 297.6696 145.7204 176.6427 765177.7028 -4.0630 -3.8027 PRESSURE: 261320 -46.7849 -97.1874 -45.716 -98.4344 -42.5128 -20.0908 -47.133 -83.7449 -401.216 GPRESSURE: 261320 2.79584 -246.73 -101.596 -30.7412 -26.0226 28.7813 82.1937 -188.279 -392.982 PRESSAVG: 261320 -91.5464 -16.5788 143.668 17.2708 -31.2445 9.84165 149.84 -52.651 69.5721 GPRESSAVG: 261320 -89.8264 -22.1595 145.369 29.9445 -30.1877 -3.59939 152.647 -40.467 66.3858 TIMING: 261320 CPU: 828.772, 0.00308821/step Wall: 828.772, 0.00308821/step, 0.204749 hours remaining, 238.917969 MB of memory in use. ENERGY: 261320 3991.5159 20354.6529 14795.9435 258.4034 -202888.8108 2743.9296 105.7227 0.0000 51945.8751 -108692.7676 298.5337 -160638.6427 -108334.8397 298.1373 -163.5047 -138.7364 764921.5447 -17.7396 -17.8761 PRESSURE: 261360 -27.6892 -102.576 154.097 -118.781 -130.284 98.501 75.7496 14.3319 -298.522 GPRESSURE: 261360 51.8737 -84.8236 177.866 -116.816 -123.343 154.481 167.222 22.9855 -310.713 PRESSAVG: 261360 6.41494 -104.88 186.729 -121.779 -26.1864 2.12744 151.578 -63.2987 -69.1092 GPRESSAVG: 261360 11.1336 -97.5419 187.834 -127.662 -28.4985 17.4333 142.711 -64.1398 -70.002 TIMING: 261360 CPU: 828.897, 0.00312577/step Wall: 828.897, 0.00312577/step, 0.207204 hours remaining, 238.917969 MB of memory in use. ENERGY: 261360 3984.7248 20624.1217 14730.9198 262.7393 -203120.9856 2923.7835 112.8909 0.0000 51841.6271 -108640.1785 297.9345 -160481.8056 -108275.3453 298.6315 -152.1651 -127.3939 765366.1982 -29.6269 -29.1223 PRESSURE: 261400 -57.85 -10.4171 -83.242 -26.8128 -233.785 38.9395 -160.853 -42.7469 149.597 GPRESSURE: 261400 -66.5062 89.2778 -84.5061 -18.9824 -174.759 57.8453 -158.628 63.0806 181.668 PRESSAVG: 261400 58.7862 38.6221 185.995 25.3169 40.3383 78.7544 108.309 -21.72 12.5252 GPRESSAVG: 261400 56.606 34.3985 189.912 22.0004 44.6876 67.752 105.829 -19.1381 11.5798 TIMING: 261400 CPU: 829.02, 0.0030808/step Wall: 829.02, 0.00308079/step, 0.204188 hours remaining, 238.917969 MB of memory in use. ENERGY: 261400 3963.0257 20498.9160 14681.0396 270.6443 -203010.2439 2828.5212 113.3294 0.0000 51887.2878 -108767.4800 298.1970 -160654.7677 -108407.6437 298.1413 -47.3460 -19.8658 763863.5570 37.2166 37.6245 PRESSURE: 261440 184.044 -48.2017 -181.769 -61.429 258.78 -56.5907 -197.444 -69.6534 483.773 GPRESSURE: 261440 235.504 -87.3664 -125.539 -29.3646 254.595 -46.4339 -110.751 98.4888 514.952 PRESSAVG: 261440 -28.6873 46.8902 55.3791 32.638 76.9642 66.6074 -9.46024 14.5177 58.0803 GPRESSAVG: 261440 -33.2997 50.9551 56.1865 33.3553 80.9706 71.0949 -17.3663 9.66078 57.6193 TIMING: 261440 CPU: 829.144, 0.00310111/step Wall: 829.144, 0.00310111/step, 0.2055 hours remaining, 238.917969 MB of memory in use. ENERGY: 261440 4029.0322 20468.5961 14717.2484 248.3328 -203530.5100 3202.0356 111.2507 0.0000 51991.0458 -108762.9685 298.7933 -160754.0143 -108400.2154 298.2986 308.8660 335.0171 762710.1316 35.4524 35.0967 PRESSURE: 261480 145.211 221.281 35.1602 188.452 74.3318 89.6255 60.8322 146.68 -35.2441 GPRESSURE: 261480 226.294 95.0163 35.1627 119.024 39.8781 -14.4626 -35.0643 110.318 -2.79062 PRESSAVG: 261480 -30.1409 62.7036 80.1816 40.4091 22.4525 26.3943 83.8928 44.2233 -59.8933 GPRESSAVG: 261480 -31.4476 60.0201 85.3363 39.4662 12.314 21.2928 86.8061 45.8328 -50.2265 TIMING: 261480 CPU: 829.268, 0.00308055/step Wall: 829.268, 0.00308055/step, 0.204103 hours remaining, 238.917969 MB of memory in use. ENERGY: 261480 4047.7278 20659.9974 14667.3812 239.1629 -203490.1550 3129.7471 108.6345 0.0000 51911.8629 -108725.6413 298.3382 -160637.5042 -108374.6802 298.5185 61.4329 87.7939 764591.4430 -22.5273 -23.1200 PRESSURE: 261520 -90.7061 40.797 1.04142 -12.4858 -224.246 -54.1691 11.2732 -22.1508 -193.777 GPRESSURE: 261520 46.2592 92.6297 33.8209 66.2288 -240.107 -51.5909 -10.6466 58.768 -244.496 PRESSAVG: 261520 155.228 87.1144 7.4869 42.4126 -9.16032 83.6415 30.82 137.728 -64.3794 GPRESSAVG: 261520 157.396 75.4979 -0.51045 47.9793 -3.01526 94.3117 38.8966 129.726 -72.87 TIMING: 261520 CPU: 829.391, 0.00308372/step Wall: 829.391, 0.00308372/step, 0.204279 hours remaining, 238.917969 MB of memory in use. ENERGY: 261520 4044.2910 20517.1625 14747.5319 270.5972 -203583.9588 3153.5045 114.4095 0.0000 51959.9921 -108776.4701 298.6148 -160736.4622 -108416.9296 299.2784 -169.5763 -146.1144 764488.2947 27.2294 27.1702 PRESSURE: 261560 -375.864 -138.464 38.9912 -147.088 -504.594 -28.66 43.5799 9.04641 -231.994 GPRESSURE: 261560 -344.13 -70.6592 -0.161785 -273.551 -523.384 49.1134 -3.94965 -66.8965 -173.221 PRESSAVG: 261560 59.2858 22.2962 37.6559 -5.84331 -20.1202 -160.09 37.6907 -116.632 60.2462 GPRESSAVG: 261560 56.7395 31.1192 32.9489 -5.69211 -24.8441 -163.425 42.5843 -113.881 68.1475 TIMING: 261560 CPU: 829.515, 0.00310458/step Wall: 829.515, 0.00310458/step, 0.205627 hours remaining, 238.917969 MB of memory in use. ENERGY: 261560 3957.7936 20441.1394 14712.2840 250.9474 -203226.9517 2845.1666 119.9402 0.0000 52095.0515 -108804.6290 299.3910 -160899.6806 -108436.2024 298.6870 -370.8173 -346.9116 764823.2141 33.1373 33.3477 PRESSURE: 261600 -148.877 191.746 32.9413 218.612 -208.268 124.043 17.3049 146.788 -57.8675 GPRESSURE: 261600 -54.9492 152.64 9.64577 259.238 -200.018 145.993 -17.2256 144.18 -77.3025 PRESSAVG: 261600 -24.5136 61.2805 108.84 64.2447 -62.8604 88.5568 110.152 99.8959 -27.9591 GPRESSAVG: 261600 -30.3047 65.377 109.421 60.6414 -57.3894 83.3224 106.223 109.173 -29.5474 TIMING: 261600 CPU: 829.64, 0.00311074/step Wall: 829.64, 0.00311074/step, 0.206 hours remaining, 238.917969 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: 261600 3978.3105 20351.3918 14718.2356 248.8330 -203171.3301 2824.8827 115.3891 0.0000 52126.5274 -108807.7601 299.5719 -160934.2875 -108436.8574 298.3218 -138.3375 -110.7566 764625.1664 -38.4444 -39.0805 PRESSURE: 261640 351.991 -50.4516 -0.58665 -40.45 218.971 -10.3156 -43.7632 -26.2127 -339.295 GPRESSURE: 261640 387.213 -88.0865 -72.9625 -14.5885 177.862 -1.05768 -15.5003 -133.09 -254.882 PRESSAVG: 261640 -10.5703 115.41 -24.0796 136.494 0.891468 54.8032 -56.1033 66.3392 -44.5148 GPRESSAVG: 261640 -3.41822 101.316 -25.0115 136.188 -3.03807 53.594 -57.3493 62.7882 -46.7419 TIMING: 261640 CPU: 829.764, 0.0031057/step Wall: 829.764, 0.0031057/step, 0.205632 hours remaining, 238.917969 MB of memory in use. ENERGY: 261640 4074.9099 20493.7611 14757.7083 253.2835 -203417.2972 3186.7755 106.2701 0.0000 51755.5659 -108789.0230 297.4399 -160544.5889 -108432.6088 297.9657 77.2224 103.3975 764914.0828 -18.0646 -17.7327 PRESSURE: 261680 -89.4939 -112.343 40.9511 -115.331 167.272 107.221 -0.315985 90.9514 585.844 GPRESSURE: 261680 -92.3263 -125.874 195.355 -164.532 208.709 36.8077 15.2562 163.306 638.948 PRESSAVG: 261680 -16.9944 33.8391 70.7147 37.6655 -50.6094 69.8829 25.6516 47.4181 55.6552 GPRESSAVG: 261680 -18.8582 39.9636 78.9999 45.8348 -49.0602 79.3471 31.9093 41.3137 54.1671 TIMING: 261680 CPU: 829.888, 0.00310241/step Wall: 829.888, 0.00310241/step, 0.20538 hours remaining, 238.917969 MB of memory in use. ENERGY: 261680 3968.9022 20389.1392 14796.5086 264.0914 -203372.9526 3152.7579 112.1554 0.0000 52128.6688 -108560.7290 299.5842 -160689.3978 -108187.2355 298.3830 221.2074 251.7771 765375.3473 -3.9829 -4.5838 PRESSURE: 261720 -276.385 -241.899 72.9835 -233.239 -98.5836 -180.748 -15.3375 -201.803 -43.4027 GPRESSURE: 261720 -198.74 -183.216 203.908 -156.107 -67.1038 -125.041 -108.967 -116.412 -64.6589 PRESSAVG: 261720 -75.5785 -87.5345 114.309 -77.2171 46.4976 90.1956 54.0562 74.2246 -17.1064 GPRESSAVG: 261720 -74.1309 -85.022 109.947 -80.8597 48.2499 90.2347 43.3541 72.0513 -19.8154 TIMING: 261720 CPU: 830.012, 0.0031019/step Wall: 830.012, 0.0031019/step, 0.205311 hours remaining, 238.917969 MB of memory in use. ENERGY: 261720 4039.0904 20452.3661 14732.6203 227.2803 -203113.1099 3056.9809 115.5138 0.0000 52019.8260 -108469.4321 298.9587 -160489.2580 -108105.8662 298.3392 -139.4572 -110.1676 765605.5647 -15.3958 -15.2322 PRESSURE: 261760 -55.3936 -12.8403 -131.491 -20.2881 76.0764 148.903 -225.006 121.082 -169.24 GPRESSURE: 261760 -21.4583 -91.5938 -159.751 18.3416 96.3987 291.119 -197.572 17.0832 -147.134 PRESSAVG: 261760 10.6155 -30.4534 -107.441 -33.7018 76.1029 97.2553 -197.324 76.3946 -43.7343 GPRESSAVG: 261760 9.18293 -28.1701 -102.924 -34.7266 71.7246 94.5722 -196.225 74.8102 -39.8241 TIMING: 261760 CPU: 830.136, 0.00309959/step Wall: 830.136, 0.00309959/step, 0.205124 hours remaining, 238.917969 MB of memory in use. ENERGY: 261760 3987.3577 20430.7132 14776.0757 240.2890 -202950.9208 3014.9537 121.1852 0.0000 51922.2222 -108458.1240 298.3977 -160380.3463 -108093.7843 298.4041 -49.5190 -24.0645 766724.9846 14.3281 13.6945 PRESSURE: 261800 -107.629 212.191 185.27 203.536 -143.761 162.424 115.206 90.2291 -389.593 GPRESSURE: 261800 -130.233 261.259 70.9924 134.818 -125.67 101.787 162.007 85.8814 -300.982 PRESSAVG: 261800 -64.5792 1.51198 224.222 -3.52023 142.368 89.8112 137.221 52.7443 -10.3626 GPRESSAVG: 261800 -68.138 -3.31138 216.937 -4.06431 150.61 91.3703 139.493 49.2844 -15.1954 TIMING: 261800 CPU: 830.26, 0.00310326/step Wall: 830.26, 0.00310327/step, 0.205333 hours remaining, 238.988281 MB of memory in use. ENERGY: 261800 4036.7525 20585.9155 14696.6273 259.4838 -203443.7531 3033.6524 126.8206 0.0000 52260.6685 -108443.8324 300.3428 -160704.5010 -108079.3263 299.0607 -213.6610 -185.6287 765902.6786 22.4753 22.4257 PRESSURE: 261840 -331.068 72.0961 197.994 33.3936 -439.357 82.112 107.12 -5.66016 -56.1304 GPRESSURE: 261840 -251.295 -5.53826 210.799 -0.517172 -412.028 91.5616 44.1663 38.512 -94.738 PRESSAVG: 261840 -31.0069 121.431 137.831 94.4135 24.7301 84.4272 62.2979 -17.121 25.0671 GPRESSAVG: 261840 -26.5381 128.393 128.136 95.7094 17.3863 85.4426 67.9811 -9.99227 28.3925 TIMING: 261840 CPU: 830.384, 0.0031045/step Wall: 830.384, 0.0031045/step, 0.20538 hours remaining, 238.988281 MB of memory in use. ENERGY: 261840 4085.7748 20613.8065 14771.4880 257.3761 -203258.4014 2891.7611 117.2035 0.0000 52128.8182 -108392.1732 299.5850 -160520.9913 -108041.2126 299.6086 -275.5183 -252.6871 765904.2806 6.2634 6.4136 PRESSURE: 261880 -114.383 -31.1709 90.3565 -63.8801 -124.929 171.676 -30.4026 103.339 137.555 GPRESSURE: 261880 -45.3272 -18.0443 131.975 9.3902 -119.938 80.1872 -159.273 127.967 173.815 PRESSAVG: 261880 111.213 29.0653 106.22 -3.12563 -48.0544 126.991 -1.46509 49.6578 1.64992 GPRESSAVG: 261880 106.418 23.3163 117.093 -1.89519 -45.2261 124.807 -17.187 49.9096 6.071 TIMING: 261880 CPU: 830.509, 0.00311327/step Wall: 830.509, 0.00311327/step, 0.205925 hours remaining, 238.988281 MB of memory in use. ENERGY: 261880 4048.4690 20603.6909 14813.1195 247.4459 -203503.0026 3117.7475 121.2212 0.0000 52154.0177 -108397.2909 299.7299 -160551.3086 -108020.3135 298.9689 -33.9191 2.8499 765729.1727 21.6027 22.4210 PRESSURE: 261920 -109.062 144.98 216.793 133.292 -113.429 134.883 70.123 114.546 -161.024 GPRESSURE: 261920 -70.1313 141.936 209.167 80.1288 -78.7018 165.247 199.041 191.989 -157.965 PRESSAVG: 261920 124.67 82.8219 128.816 62.8632 -93.5535 45.0858 -13.3676 -9.04879 -1.08326 GPRESSAVG: 261920 129.415 73.0154 133.745 66.4143 -98.4035 45.68 4.03363 -0.980624 -0.654689 TIMING: 261920 CPU: 830.634, 0.00312458/step Wall: 830.634, 0.00312458/step, 0.206639 hours remaining, 238.988281 MB of memory in use. ENERGY: 261920 4096.6571 20320.1779 14705.6764 252.7910 -203042.8657 3043.4483 123.3361 0.0000 52101.2888 -108399.4900 299.4268 -160500.7789 -108033.0078 299.1356 -127.8379 -102.2661 766825.1471 10.0111 10.1190 PRESSURE: 261960 52.1511 75.6212 196.565 56.8639 -368.803 37.6843 159.008 61.2186 -176.91 GPRESSURE: 261960 137.034 129.528 206.056 21.0732 -401.665 104.972 223.484 74.0359 -137.901 PRESSAVG: 261960 66.5245 -34.1366 97.7242 -45.133 -36.1244 52.7771 2.5371 60.9894 75.38 GPRESSAVG: 261960 65.4436 -15.0794 105.749 -45.6869 -27.1411 53.1924 -9.88361 53.4292 68.8744 TIMING: 261960 CPU: 830.757, 0.0030861/step Wall: 830.757, 0.00308611/step, 0.20406 hours remaining, 238.988281 MB of memory in use. ENERGY: 261960 4079.6517 20478.2463 14681.0776 254.0037 -203124.2639 3101.5756 130.4848 0.0000 51953.3696 -108445.8546 298.5767 -160399.2242 -108078.4384 298.3674 -164.5204 -134.1775 766738.6074 35.2600 35.7256 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 262000 WRITING COORDINATES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 262000 -38.9529 -61.3195 26.7695 -89.1628 -191.836 -223.953 27.8661 -82.641 150.315 GPRESSURE: 262000 -15.1577 -84.1317 129.348 -74.9255 -84.266 -206.014 15.4284 -34.7637 94.5461 PRESSAVG: 262000 174.104 8.35964 62.5946 -23.1372 -72.5578 -73.479 49.1836 13.8708 106.696 GPRESSAVG: 262000 177 2.74263 49.3023 -24.0495 -73.2428 -74.742 53.2189 10.1252 105.292 TIMING: 262000 CPU: 830.962, 0.00511511/step Wall: 830.962, 0.00511511/step, 0.338165 hours remaining, 238.988281 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: 262000 3956.1837 20672.2426 14723.9348 246.0338 -203421.8782 3289.1569 129.8101 0.0000 51981.5600 -108422.9564 298.7387 -160404.5164 -108044.6705 298.4033 -26.8244 -1.6259 767376.9436 69.4142 69.6832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 262000 PRESSURE: 262040 261.587 -23.3498 0.60162 -41.4857 156.682 -206.266 22.3009 -101.246 -164.531 GPRESSURE: 262040 255.361 -42.9419 -8.22261 -138.946 197.022 -188.094 -50.7481 46.6684 -89.5417 PRESSAVG: 262040 36.0521 -22.0857 11.9424 -35.6202 10.7731 -25.7548 26.6333 101.923 -3.06356 GPRESSAVG: 262040 30.9671 -15.8681 16.4092 -46.5413 10.5955 -31.805 29.1362 111.373 3.23169 TIMING: 262040 CPU: 831.106, 0.00358947/step Wall: 831.106, 0.00358948/step, 0.237264 hours remaining, 238.988281 MB of memory in use. ENERGY: 262040 4070.8801 20622.2137 14735.0694 252.6215 -203254.1411 3104.8087 115.2212 0.0000 51961.0925 -108392.2341 298.6211 -160353.3265 -108024.9244 299.0185 84.5794 120.9470 766235.3843 14.5872 14.9314 PRESSURE: 262080 345.892 130.995 -134.085 125.876 295.451 -61.8646 -116.464 -37.5148 929.809 GPRESSURE: 262080 370.68 84.8389 -114.188 87.5769 413.296 -18.0088 104.053 6.61633 860.315 PRESSAVG: 262080 11.8535 53.8349 -21.9904 35.2192 132.784 -56.6873 1.60966 6.9576 -33.8573 GPRESSAVG: 262080 14.8952 50.8888 -24.74 37.7157 131.396 -51.8214 -3.66921 17.3979 -37.3635 TIMING: 262080 CPU: 831.231, 0.00312748/step Wall: 831.231, 0.00312748/step, 0.206691 hours remaining, 238.988281 MB of memory in use. ENERGY: 262080 4018.7394 20528.6958 14727.5072 245.8393 -203356.0459 3198.8628 111.7688 0.0000 52105.5262 -108419.1065 299.4512 -160524.6327 -108049.7404 299.5243 523.7174 548.0972 765224.4281 36.9268 36.3091 PRESSURE: 262120 -299.03 -4.38423 114.979 -33.7241 191.682 37.0145 99.9846 19.4629 -93.5864 GPRESSURE: 262120 -243.282 83.5135 29.2403 -74.1752 187.927 84.6672 128.081 -120.424 -52.3072 PRESSAVG: 262120 -25.0789 15.7526 56.7235 0.368671 -63.3926 -22.7441 60.2677 -18.0881 75.461 GPRESSAVG: 262120 -24.2589 2.66829 52.3915 8.26786 -67.5399 -26.9565 75.7822 -32.5161 80.2457 TIMING: 262120 CPU: 831.356, 0.00312477/step Wall: 831.356, 0.00312476/step, 0.206478 hours remaining, 238.988281 MB of memory in use. ENERGY: 262120 4123.2091 20535.9666 14681.0322 238.7432 -203498.0554 3278.2568 114.5252 0.0000 52146.0177 -108380.3046 299.6839 -160526.3223 -108025.0036 299.3295 -66.9781 -35.8874 765087.0345 -4.3368 -3.8510 PRESSURE: 262160 -146.301 248.57 148.248 215.952 -148.658 -135.951 141.542 -192.833 -203.386 GPRESSURE: 262160 -135.562 309.887 112.227 143.894 -86.4792 -57.2375 100.639 -132.887 -208.356 PRESSAVG: 262160 -109.153 81.5304 143.605 49.998 49.3358 23.3986 132.012 -20.9097 17.9047 GPRESSAVG: 262160 -110.882 97.6666 151.412 44.9779 49.6074 25.8632 126.036 -22.7301 20.0075 TIMING: 262160 CPU: 831.479, 0.00308891/step Wall: 831.479, 0.00308891/step, 0.204074 hours remaining, 238.988281 MB of memory in use. ENERGY: 262160 4036.4474 20665.1173 14704.9414 250.1467 -202960.0822 2911.0374 106.4389 0.0000 51936.4024 -108349.5506 298.4792 -160285.9530 -107987.9306 298.9866 -166.1147 -143.4658 765794.6126 -13.9707 -13.7557 PRESSURE: 262200 -264.992 318.089 -250.382 265.193 -222.993 105.072 -201.461 34.5232 -366.517 GPRESSURE: 262200 -282.872 290.306 -231.122 190.32 -155.053 105.425 -108.693 139.178 -340.719 PRESSAVG: 262200 -65.1288 163.642 1.86989 115.386 -12.2582 -61.7389 30.7302 -133.165 -61.9185 GPRESSAVG: 262200 -68.2737 161.774 0.0176182 114.244 -10.2903 -51.7784 27.8917 -134.199 -62.0185 TIMING: 262200 CPU: 831.604, 0.00311291/step Wall: 831.604, 0.00311292/step, 0.205626 hours remaining, 238.988281 MB of memory in use. ENERGY: 262200 4000.8329 20583.6637 14683.9057 244.5598 -203068.8332 3058.1019 113.3160 0.0000 52067.9266 -108316.5267 299.2351 -160384.4532 -107950.6812 299.3157 -284.8338 -259.5477 766217.2370 -46.4352 -46.8608 PRESSURE: 262240 16.4847 51.7973 -39.0691 13.3507 -114.79 -106.078 -18.5288 -157.095 218.984 GPRESSURE: 262240 161.419 31.9128 -61.3301 28.3575 -57.4133 -110.175 57.5009 14.4545 96.9321 PRESSAVG: 262240 -29.0906 37.9846 -0.915124 -2.35618 -22.0176 1.11627 37.8265 -56.5554 26.7428 GPRESSAVG: 262240 -20.7269 38.2343 -1.39715 4.21953 -21.6727 -4.66848 34.9709 -46.7672 19.8872 TIMING: 262240 CPU: 831.727, 0.00308869/step Wall: 831.727, 0.00308869/step, 0.203991 hours remaining, 238.988281 MB of memory in use. ENERGY: 262240 3967.3461 20514.2097 14713.3565 250.8046 -203304.8479 3182.3210 117.9361 0.0000 52212.7925 -108346.0815 300.0676 -160558.8740 -107973.2579 299.2943 40.2264 66.9791 765405.6110 -8.1218 -7.5041 PRESSURE: 262280 274.626 -133.395 268.902 -171.364 139.288 -95.3223 264.187 -89.7807 221.286 GPRESSURE: 262280 199.541 73.5083 215.045 -119.503 242.016 -144.162 325.001 -154.871 267.346 PRESSAVG: 262280 -34.1559 10.7246 146.823 -29.0409 -0.678859 -0.595721 137.404 -32.5318 -18.0453 GPRESSAVG: 262280 -40.9153 1.67859 139.123 -31.9489 2.26061 -2.35002 138.186 -43.706 -16.3927 TIMING: 262280 CPU: 831.852, 0.00312991/step Wall: 831.852, 0.00312991/step, 0.206678 hours remaining, 238.988281 MB of memory in use. ENERGY: 262280 3988.9999 20487.0253 14752.6039 244.2373 -203622.0948 3330.2052 105.5642 0.0000 52290.8147 -108422.6444 300.5160 -160713.4591 -108054.8576 298.9938 211.7331 236.3012 764865.7646 -17.6267 -18.3491 PRESSURE: 262320 -15.6381 -39.2206 57.1775 -17.9129 287.938 43.1592 73.3026 101.234 220.76 GPRESSURE: 262320 87.9257 -31.1747 15.6452 -76.5365 256.238 106.725 -24.2572 29.9964 226.941 PRESSAVG: 262320 -87.0586 84.1721 70.8777 79.7911 18.5314 -10.7416 87.1606 28.4608 -27.9479 GPRESSAVG: 262320 -89.1573 89.1988 81.4104 79.1333 21.5184 -18.7917 82.4145 35.6035 -27.5883 TIMING: 262320 CPU: 831.977, 0.00311761/step Wall: 831.977, 0.00311762/step, 0.205832 hours remaining, 238.988281 MB of memory in use. ENERGY: 262320 3919.0867 20544.8219 14745.4751 238.9293 -203297.9257 3153.3857 109.0512 0.0000 52206.6757 -108380.5001 300.0325 -160587.1758 -108008.1015 299.8844 164.3533 190.3682 765641.2291 -32.1584 -31.7424 PRESSURE: 262360 -66.0814 65.3348 -16.4025 100.6 158.51 -24.5235 39.3566 11.214 390.87 GPRESSURE: 262360 -3.85101 114.436 48.5734 126.763 173.924 2.48209 53.476 89.608 384.851 PRESSAVG: 262360 -26.4356 118.789 3.48208 155.056 54.963 -2.81878 43.5365 49.6181 31.1334 GPRESSAVG: 262360 -18.1098 120.773 6.13404 153.681 47.2564 7.04351 48.4286 51.3909 31.246 TIMING: 262360 CPU: 832.101, 0.00309558/step Wall: 832.101, 0.00309558/step, 0.204343 hours remaining, 238.988281 MB of memory in use. ENERGY: 262360 4014.7785 20661.3706 14712.7805 235.4058 -203261.1661 3160.9436 109.1213 0.0000 52011.7640 -108355.0018 298.9123 -160366.7658 -108000.8554 299.7603 161.0996 184.9749 766169.8484 19.8869 20.1309 PRESSURE: 262400 261.855 1.44412 -159.583 20.7704 455.308 -153.707 -138.783 -49.746 82.254 GPRESSURE: 262400 360.718 -86.5173 -171.725 -12.3002 455.346 -253.208 -122.093 -55.6489 88.6998 PRESSAVG: 262400 -122.401 89.9326 -143.596 113.837 97.84 -49.2059 -102.509 15.7703 -75.5128 GPRESSAVG: 262400 -123.02 89.68 -141.849 110.572 93.7233 -50.6193 -105.647 12.0192 -68.5941 TIMING: 262400 CPU: 832.225, 0.00310764/step Wall: 832.225, 0.00310763/step, 0.205104 hours remaining, 238.988281 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: 262400 3994.9645 20544.3469 14803.0087 267.1900 -203260.3018 3273.3642 114.7888 0.0000 51969.0982 -108293.5405 298.6671 -160262.6387 -107934.2228 298.7737 266.4723 301.5879 764581.6036 -33.3579 -32.6303 PRESSURE: 262440 67.6709 12.3492 2.45995 -2.06473 23.8085 -108.295 -47.5525 2.88431 -397.582 GPRESSURE: 262440 -2.62238 120.067 12.6121 -73.3231 65.4147 -200.475 -112.261 25.9931 -323.607 PRESSAVG: 262440 -149.359 -3.87709 -32.9404 1.90639 -14.5679 -157.004 -45.4978 -46.9534 47.2788 GPRESSAVG: 262440 -153.38 -3.48469 -44.1031 10.1463 -8.36134 -154.506 -50.7215 -53.6986 43.0543 TIMING: 262440 CPU: 832.35, 0.00311526/step Wall: 832.35, 0.00311527/step, 0.205573 hours remaining, 238.988281 MB of memory in use. ENERGY: 262440 4067.0130 20756.6548 14796.2005 236.2190 -203672.9762 3295.3381 116.0751 0.0000 52243.5409 -108161.9348 300.2443 -160405.4757 -107810.0671 299.8375 -102.0340 -86.9384 764731.7272 -38.8827 -39.5622 PRESSURE: 262480 -181.476 41.1621 -157.664 -29.9482 61.8332 -165.704 -184.291 -97.9461 235.924 GPRESSURE: 262480 -104.319 3.23869 -122.945 -166.364 94.0105 -187.89 -108.12 -63.4125 225.543 PRESSAVG: 262480 -113.782 -27.6145 33.6526 -73.7123 118.837 -117.05 -20.3546 -32.9939 41.3163 GPRESSAVG: 262480 -112.541 -27.2999 38.0685 -82.5846 120.031 -119.001 -8.68801 -25.5168 40.6509 TIMING: 262480 CPU: 832.474, 0.00310458/step Wall: 832.474, 0.00310458/step, 0.204833 hours remaining, 238.988281 MB of memory in use. ENERGY: 262480 3964.3773 20547.7869 14801.5142 242.8746 -203057.4250 3075.0619 121.5184 0.0000 52115.6070 -108188.6847 299.5091 -160304.2918 -107821.3186 299.8636 38.7605 71.7445 765428.5693 15.4571 16.0468 PRESSURE: 262520 -164.768 -39.0162 -60.2277 -97.6792 1.09498 -83.4313 -48.034 -43.3601 -442.138 GPRESSURE: 262520 -164.447 99.3293 -56.972 -25.7473 60.417 -170.242 -71.1784 -53.8304 -454.427 PRESSAVG: 262520 -116.764 93.9591 -12.728 24.9749 21.8028 -143.207 -16.198 -79.7936 -23.2808 GPRESSAVG: 262520 -116.779 93.7579 -16.1374 37.1489 24.8106 -144.212 -27.3169 -84.7071 -27.722 TIMING: 262520 CPU: 832.598, 0.00310391/step Wall: 832.598, 0.00310391/step, 0.204755 hours remaining, 238.988281 MB of memory in use. ENERGY: 262520 4009.1015 20597.4695 14778.8878 242.5577 -202925.7437 3066.9579 125.3107 0.0000 51917.8554 -108187.6031 298.3726 -160105.4585 -107822.1715 298.7057 -201.9371 -186.1523 766997.3521 -39.4140 -39.8967 PRESSURE: 262560 -137.955 172.456 -129.13 147.051 -232.065 94.3635 -63.6103 37.2849 -195.274 GPRESSURE: 262560 -37.3422 225.512 -107.097 59.7969 -254.264 137.382 -173.581 89.5891 -174.022 PRESSAVG: 262560 28.2795 135.246 -43.9237 94.7339 17.1173 -9.28118 -3.53959 -24.0554 -42.917 GPRESSAVG: 262560 34.4225 133.992 -37.4435 89.3498 13.0837 -9.07539 1.00813 -16.4091 -44.1504 TIMING: 262560 CPU: 832.723, 0.00312196/step Wall: 832.723, 0.00312196/step, 0.205911 hours remaining, 238.988281 MB of memory in use. ENERGY: 262560 4021.2564 20779.2848 14694.5252 250.4669 -203135.1207 3278.5875 115.9848 0.0000 51844.1612 -108150.8539 297.9491 -159995.0150 -107796.4044 299.2963 -188.4313 -155.2093 766822.7134 0.8266 1.1186 PRESSURE: 262600 358.171 -15.2246 -163.277 23.9098 71.6728 -112.764 -153.293 -226.962 -82.3021 GPRESSURE: 262600 355.31 -34.4085 -84.7555 111.633 51.9789 -152.207 -147.941 -162.872 -3.95834 PRESSAVG: 262600 68.6314 0.822599 -100.543 11.8742 -83.0064 127.509 -64.5377 29.1215 84.0216 GPRESSAVG: 262600 59.8007 9.18109 -101.397 9.16377 -81.8725 128.847 -63.4545 23.0117 91.1279 TIMING: 262600 CPU: 832.845, 0.00305809/step Wall: 832.845, 0.00305809/step, 0.201664 hours remaining, 238.988281 MB of memory in use. ENERGY: 262600 3949.9856 20680.3130 14747.6078 246.4018 -203002.6601 3172.0083 113.1117 0.0000 51982.0679 -108111.1642 298.7417 -160093.2320 -107751.6223 299.2768 115.8473 134.4437 765511.6369 23.2155 23.0187 PRESSURE: 262640 -31.0975 28.7863 65.6545 55.6368 66.6482 344.372 20.5577 288.066 -257.165 GPRESSURE: 262640 -40.2388 -85.3264 52.7491 69.3387 186.314 254.381 97.1723 178.822 -276.005 PRESSAVG: 262640 29.3509 37.5468 -19.0859 74.8143 10.8514 65.8401 -36.6294 -18.1105 -104.448 GPRESSAVG: 262640 33.951 22.3888 -24.0187 72.228 3.89456 57.9766 -36.4033 -11.9523 -103.281 TIMING: 262640 CPU: 832.971, 0.00313469/step Wall: 832.971, 0.00313469/step, 0.206681 hours remaining, 238.988281 MB of memory in use. ENERGY: 262640 4047.9255 20710.1548 14699.8693 231.4442 -203075.2866 3029.5234 119.1872 0.0000 52117.3457 -108119.8364 299.5191 -160237.1821 -107760.6274 300.6095 -73.8716 -43.3100 765389.7165 -21.4151 -21.8117 PRESSURE: 262680 42.3646 56.834 -95.7835 72.5228 -25.308 85.378 -196.971 74.5795 -33.6414 GPRESSURE: 262680 83.4269 32.423 2.60118 84.8155 10.0021 -57.9967 -236.321 -14.2361 -29.6879 PRESSAVG: 262680 -45.3596 69.9873 29.8468 95.6475 1.29849 -53.257 -39.9708 -95.1997 21.1994 GPRESSAVG: 262680 -47.4629 70.4919 34.7128 95.9081 8.23415 -44.7193 -37.9075 -95.7172 15.8967 TIMING: 262680 CPU: 833.096, 0.00313728/step Wall: 833.096, 0.00313727/step, 0.206816 hours remaining, 238.988281 MB of memory in use. ENERGY: 262680 4049.2584 20468.7349 14779.5532 253.9218 -203157.6564 3142.1828 114.1855 0.0000 52328.7968 -108021.0230 300.7343 -160349.8198 -107643.2002 299.8668 -5.5283 21.2470 765578.5972 -7.6206 -7.7773 PRESSURE: 262720 -82.1758 169.71 70.2881 137.83 111.514 -51.0634 6.49081 -23.5416 18.2838 GPRESSURE: 262720 -18.3077 128.444 -53.1243 249.491 132.039 -126.416 -26.7827 21.934 15.5379 PRESSAVG: 262720 71.3396 27.5409 -3.07779 15.7367 -30.4448 -107.543 -92.286 -92.4985 -11.8462 GPRESSAVG: 262720 71.9167 34.9064 -6.17695 9.27759 -34.1249 -106.282 -96.6156 -94.1874 -9.43074 TIMING: 262720 CPU: 833.222, 0.00313858/step Wall: 833.222, 0.00313859/step, 0.206868 hours remaining, 238.988281 MB of memory in use. ENERGY: 262720 4016.6286 20629.7881 14742.0215 257.8912 -202995.2890 3039.5182 120.7976 0.0000 52250.7279 -107937.9159 300.2857 -160188.6438 -107566.5282 299.9970 15.8741 43.0898 765764.0248 9.6829 9.4537 PRESSURE: 262760 -95.4688 -124.284 -85.925 -139.129 -311.933 -232.364 -108.158 -155.102 -370.944 GPRESSURE: 262760 -159.018 -231.596 -72.753 -189.347 -238.739 -241.451 -67.4104 -138.462 -316.253 PRESSAVG: 262760 -156.292 -26.1221 -105.724 -49.7996 111.988 -6.31608 -146.505 49.7871 -45.0924 GPRESSAVG: 262760 -159.184 -31.3718 -98.2814 -32.7363 109.225 -9.84713 -140.283 48.7466 -39.4809 TIMING: 262760 CPU: 833.347, 0.0031339/step Wall: 833.347, 0.0031339/step, 0.206524 hours remaining, 238.988281 MB of memory in use. ENERGY: 262760 4038.8367 20428.7494 14748.9373 243.3756 -202718.7811 2896.1237 122.2922 0.0000 52289.4702 -107950.9960 300.5083 -160240.4662 -107583.0023 299.9747 -259.4485 -238.0033 767239.0894 -29.7988 -29.8133 PRESSURE: 262800 -30.9205 60.1006 -252.047 36.0171 -183.718 -193.553 -287.325 -100.294 -89.0561 GPRESSURE: 262800 -27.143 111.279 -272.382 5.21468 -106.437 -280.984 -306.36 -65.474 -76.1986 PRESSAVG: 262800 -39.3881 61.8048 -141.462 34.5886 15.238 -168.614 -172.586 -82.3716 40.1698 GPRESSAVG: 262800 -34.5282 68.7234 -148.164 23.3292 16.3454 -170.459 -181.543 -81.4827 33.6326 TIMING: 262800 CPU: 833.472, 0.00311631/step Wall: 833.472, 0.00311632/step, 0.205331 hours remaining, 238.988281 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: 262800 4005.5602 20641.4169 14768.0084 246.6520 -202791.6549 2883.2676 118.6575 0.0000 52103.9672 -108024.1253 299.4422 -160128.0924 -107659.3522 300.3651 -101.2317 -69.9261 766097.0364 5.3399 5.1499 PRESSURE: 262840 -127.43 60.0709 -276.174 40.9482 -254.042 72.7136 -232.323 87.4643 114.974 GPRESSURE: 262840 -95.0606 35.8723 -184.524 -49.5309 -223.532 15.4224 -201.613 23.8516 119.526 PRESSAVG: 262840 47.5698 -31.2189 -20.6664 -44.8066 42.3251 -68.7044 -23.716 1.90335 36.8698 GPRESSAVG: 262840 49.2454 -30.9729 -10.1963 -38.1675 46.2457 -71.3949 -22.7574 3.88351 29.5684 TIMING: 262840 CPU: 833.598, 0.0031458/step Wall: 833.598, 0.0031458/step, 0.207238 hours remaining, 238.988281 MB of memory in use. ENERGY: 262840 3980.7658 20636.6083 14723.6619 249.4070 -203024.7764 3073.8358 107.3065 0.0000 52256.4101 -107996.7811 300.3183 -160253.1911 -107626.5336 300.0889 -88.8329 -66.3553 766216.0870 42.2549 41.6865 PRESSURE: 262880 -72.5637 184.445 224.426 146.165 -156.649 -50.7985 331.521 -146.2 -44.3059 GPRESSURE: 262880 -39.4905 94.1235 205.479 175.4 -106.739 -38.5131 301.498 -186.47 -49.835 PRESSAVG: 262880 48.7422 78.5362 -87.022 51.3462 -15.0096 -84.4121 0.350806 -133.52 62.2288 GPRESSAVG: 262880 43.0829 66.6841 -98.7342 47.5302 -18.8754 -80.05 2.12274 -141.08 72.0493 TIMING: 262880 CPU: 833.723, 0.00313449/step Wall: 833.723, 0.00313449/step, 0.206458 hours remaining, 238.988281 MB of memory in use. ENERGY: 262880 3939.2908 20632.7330 14772.8935 229.2333 -202802.6544 2913.9626 111.7187 0.0000 52193.8091 -108009.0134 299.9585 -160202.8226 -107656.6858 299.6772 -91.1730 -65.3548 767046.7400 31.9871 32.0856 PRESSURE: 262920 -156.132 88.1075 -248.954 37.1333 22.7395 98.2311 -135.236 37.424 26.2587 GPRESSURE: 262920 -143.227 78.5762 -227.138 46.6616 70.0861 6.7378 -65.0995 125.437 48.0422 PRESSAVG: 262920 -68.2624 111.903 -47.9831 66.5971 -7.88091 64.7883 46.4565 -19.7765 38.1857 GPRESSAVG: 262920 -68.9475 121.849 -45.5502 73.9778 -4.71292 63.1516 45.5622 -16.6162 34.3978 TIMING: 262920 CPU: 833.847, 0.00310928/step Wall: 833.847, 0.00310928/step, 0.204763 hours remaining, 238.988281 MB of memory in use. ENERGY: 262920 3974.9631 20686.7590 14778.5736 251.8924 -203295.5698 3202.3375 107.6494 0.0000 52157.9927 -108135.4020 299.7527 -160293.3947 -107770.2123 299.7082 -35.7111 -8.3663 766232.5298 -12.6526 -13.0875 PRESSURE: 262960 -160.096 445.272 -377.275 393.817 -306.961 -81.5601 -272.002 -59.7648 -314.816 GPRESSURE: 262960 -208.402 382.157 -319.758 353.861 -178.166 -95.4874 -368.747 -7.26777 -319.397 PRESSAVG: 262960 4.05133 175.424 -215.281 122.233 32.4488 -55.0008 -87.2149 -65.8043 -10.2624 GPRESSAVG: 262960 -3.33062 182.028 -214.458 109.929 35.6453 -54.3723 -81.5194 -62.8731 -5.69747 TIMING: 262960 CPU: 833.973, 0.00312729/step Wall: 833.973, 0.00312729/step, 0.205915 hours remaining, 238.988281 MB of memory in use. ENERGY: 262960 4113.9428 20679.2920 14718.4100 235.3430 -202925.0672 3038.6754 122.9325 0.0000 51885.9148 -108130.5567 298.1891 -160016.4714 -107770.4322 299.5186 -260.6244 -235.3218 766768.2469 8.7459 8.8724 PRESSURE: 263000 -156.569 7.77253 -107.145 -13.5703 51.213 -186.63 -33.1229 -95.6374 -22.5321 GPRESSURE: 263000 -48.0955 17.1851 -32.0753 64.4448 -44.6812 -186.081 -17.9384 28.6138 32.275 PRESSAVG: 263000 -66.0929 76.5116 -233.721 43.4005 13.2051 -83.4745 -149.475 -19.9665 98.0595 GPRESSAVG: 263000 -54.2782 72.5594 -244.027 57.3452 6.44306 -84.7488 -149.162 -18.5911 93.2397 TIMING: 263000 CPU: 834.099, 0.00316729/step Wall: 834.099, 0.00316729/step, 0.208513 hours remaining, 238.988281 MB of memory in use. ENERGY: 263000 3997.8408 20632.6237 14741.9928 248.2360 -202657.1041 3012.0213 124.0928 0.0000 51804.7861 -108095.5105 297.7228 -159900.2966 -107736.7442 298.5714 -42.6292 -20.1672 767021.7127 15.0572 15.1349 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 1.62932 80.4534 -186.524 103.305 -43.0231 124.594 -130.635 206.638 149.732 GPRESSURE: 263040 37.4117 97.4335 -240.441 56.7061 32.817 103.96 -1.02169 165.102 130.677 PRESSAVG: 263040 -101.282 -34.2825 -98.7939 -33.1371 -4.52735 -49.2825 -30.7643 41.7804 -2.0531 GPRESSAVG: 263040 -107.524 -22.9041 -91.8466 -43.2805 1.98914 -48.3375 -26.2661 35.903 -2.10666 TIMING: 263040 CPU: 834.307, 0.00519307/step Wall: 834.307, 0.00519307/step, 0.34182 hours remaining, 238.988281 MB of memory in use. ENERGY: 263040 3932.8417 20512.7441 14714.7882 260.8002 -202510.9773 2793.1268 117.3440 0.0000 52165.3505 -108013.9817 299.7950 -160179.3322 -107646.9070 299.1799 36.1127 66.9687 766525.0015 -35.9541 -35.8804 PRESSURE: 263080 -257.645 -311.046 153.157 -277.314 162.584 -196.808 156.861 -66.3447 -152.856 GPRESSURE: 263080 -203.828 -318.168 113.417 -226.45 170.362 -153.055 113.315 -32.875 -138.561 PRESSAVG: 263080 -197.275 -46.9455 6.38916 -17.2882 149.471 -74.0362 38.1992 27.9902 -32.2834 GPRESSAVG: 263080 -191.339 -55.4008 8.78813 -20.7749 146.395 -69.7126 31.9647 35.0211 -34.9151 TIMING: 263080 CPU: 834.431, 0.00309391/step Wall: 834.431, 0.0030939/step, 0.203613 hours remaining, 238.988281 MB of memory in use. ENERGY: 263080 4002.0669 20636.2340 14713.9841 266.0816 -202911.3298 3003.0320 112.7026 0.0000 52255.9781 -107921.2505 300.3158 -160177.2286 -107553.1960 300.3373 -82.6389 -57.3423 766334.3363 -26.6958 -26.6197 PRESSURE: 263120 128.154 -130.196 -300.64 -136.423 -120.514 103.668 -283.771 183.849 304.974 GPRESSURE: 263120 213.359 -82.9403 -231.499 -148.3 -128.132 63.9045 -248.131 212.986 281.27 PRESSAVG: 263120 51.7123 -98.4408 -29.5942 -77.8541 9.62168 -158.975 -27.3414 -41.7187 -25.0302 GPRESSAVG: 263120 44.1115 -95.6211 -36.7836 -72.4058 12.3245 -159.743 -23.0363 -49.1217 -20.2185 TIMING: 263120 CPU: 834.555, 0.00309615/step Wall: 834.555, 0.00309615/step, 0.203727 hours remaining, 238.988281 MB of memory in use. ENERGY: 263120 3946.5364 20697.2221 14693.5233 238.6258 -202939.4288 3150.9700 118.1272 0.0000 52035.5611 -108058.8628 299.0491 -160094.4240 -107692.4909 299.4818 104.2046 122.1657 765651.6239 12.1013 12.0725 PRESSURE: 263160 -48.4299 -170.942 21.5083 -216.398 29.3526 -161.9 69.3918 -130.585 77.0336 GPRESSURE: 263160 -4.77262 -98.9586 49.7966 -179.558 -48.6712 -122.266 41.1406 -42.6473 208.345 PRESSAVG: 263160 -54.9379 -173.365 -30.6748 -198.538 -59.5314 -71.1141 5.8014 -16.8412 79.3342 GPRESSAVG: 263160 -49.5585 -182.65 -26.2574 -193.956 -62.4374 -77.7134 -4.19857 -24.3725 77.7228 TIMING: 263160 CPU: 834.679, 0.00310023/step Wall: 834.679, 0.00310022/step, 0.20396 hours remaining, 238.988281 MB of memory in use. ENERGY: 263160 4000.8013 20499.9106 14774.0487 242.0814 -202830.4188 3022.3721 130.3128 0.0000 51996.1160 -108164.7760 298.8224 -160160.8919 -107795.6787 298.8414 19.3188 51.6336 765829.3951 -11.7117 -11.4244 PRESSURE: 263200 -57.8539 135.529 -141.237 78.0881 -119.648 134.235 -86.6856 143.135 -357.852 GPRESSURE: 263200 0.22776 152.587 -76.456 5.97659 -81.2711 116.321 -11.5142 73.0134 -374.017 PRESSAVG: 263200 -31.04 8.79262 12.6101 -49.5958 73.9729 -39.8116 65.4955 -24.8009 -57.0926 GPRESSAVG: 263200 -35.73 17.463 15.8177 -53.0179 76.6162 -39.7598 73.831 -9.90212 -56.0816 TIMING: 263200 CPU: 834.802, 0.00308043/step Wall: 834.802, 0.00308044/step, 0.202625 hours remaining, 238.988281 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: 263200 3980.6983 20750.1844 14656.2541 262.9157 -202598.5889 2618.3123 125.6313 0.0000 51929.3892 -108275.2037 298.4389 -160204.5929 -107904.6857 298.8788 -178.4513 -151.6867 766514.5769 -4.7199 -5.0651 PRESSURE: 263240 -341.169 -177.243 146.263 -204.428 -151.768 -45.2066 176.495 -10.5092 -275.309 GPRESSURE: 263240 -331.881 -253.457 168.197 -64.4665 -179.851 12.5842 108.979 88.1735 -178.986 PRESSAVG: 263240 38.7836 21.3579 -79.9715 -17.6295 73.8972 20.12 -31.6162 39.8666 10.3987 GPRESSAVG: 263240 42.7906 22.3141 -80.2457 -16.6426 72.3068 30.0882 -31.5602 33.5542 8.75464 TIMING: 263240 CPU: 834.926, 0.00309382/step Wall: 834.926, 0.00309382/step, 0.20347 hours remaining, 238.988281 MB of memory in use. ENERGY: 263240 3961.0990 20671.6860 14638.5336 248.2845 -203035.4389 3050.2745 110.8842 0.0000 52002.0627 -108352.6144 298.8566 -160354.6771 -107994.5500 299.0930 -256.0819 -230.2392 765331.0944 41.0265 41.2840 PRESSURE: 263280 -44.5374 -92.7148 -201.919 -52.0749 -93.297 -234.847 -217.115 -222.723 -7.80163 GPRESSURE: 263280 19.2663 -178.692 -99.3406 -107.073 -17.1807 -295.819 -213.673 -198.137 -67.967 PRESSAVG: 263280 -152.486 -73.1133 -53.5536 -66.6247 75.5927 4.29795 -55.8678 33.8493 62.3001 GPRESSAVG: 263280 -149.862 -86.8277 -56.665 -63.5033 74.915 -3.12132 -58.6478 37.6327 59.1208 TIMING: 263280 CPU: 835.049, 0.0030763/step Wall: 835.049, 0.0030763/step, 0.202284 hours remaining, 238.988281 MB of memory in use. ENERGY: 263280 4060.0346 20394.2719 14761.6461 249.3853 -203399.2045 3215.8459 113.8394 0.0000 52161.5045 -108442.6768 299.7729 -160604.1813 -108074.3483 298.8881 -48.5453 -21.9605 765528.0234 -4.8644 -5.2754 PRESSURE: 263320 -73.8194 195.322 100.492 257.275 6.48984 213.637 120.992 228.079 -103.938 GPRESSURE: 263320 37.0328 253.661 21.9707 150.684 -45.0833 292.074 12.6801 20.9953 -74.2705 PRESSAVG: 263320 44.8258 -41.5596 -102.402 12.1805 -91.7813 13.7611 -98.3988 32.1425 -34.1843 GPRESSAVG: 263320 42.1799 -31.2645 -107.044 15.586 -85.4331 11.7951 -93.9096 24.4334 -35.6807 TIMING: 263320 CPU: 835.173, 0.00311011/step Wall: 835.173, 0.00311011/step, 0.204472 hours remaining, 238.988281 MB of memory in use. ENERGY: 263320 4031.4421 20462.3158 14725.8245 251.2645 -203457.7543 3199.7067 127.0218 0.0000 52141.8423 -108518.3365 299.6599 -160660.1788 -108153.1711 298.9116 -57.0892 -27.4403 765407.1725 -27.0466 -26.3113 PRESSURE: 263360 -60.7466 -292.705 62.8834 -241.055 132.784 132.082 46.4859 46.4629 -76.261 GPRESSURE: 263360 33.128 -298.801 125.938 -260.586 125.271 127.173 26.8145 -54.0723 -77.3943 PRESSAVG: 263360 5.63026 -31.6232 54.5493 27.8292 -29.5524 126.681 56.7411 87.7657 -3.8751 GPRESSAVG: 263360 3.39987 -33.3048 57.3851 23.6868 -32.2125 143.03 45.11 80.3147 0.528244 TIMING: 263360 CPU: 835.298, 0.00312446/step Wall: 835.298, 0.00312446/step, 0.205381 hours remaining, 238.988281 MB of memory in use. ENERGY: 263360 3985.3792 20251.0166 14751.2802 251.9457 -203323.4214 3234.5643 122.0456 0.0000 52176.8943 -108550.2955 299.8613 -160727.1898 -108174.6076 299.0355 -1.4078 27.0016 763897.5409 -9.2657 -9.4281 PRESSURE: 263400 259.342 -71.4543 -57.895 -72.9262 5.2194 -141.213 -93.3708 -225.259 -63.9185 GPRESSURE: 263400 172.877 86.6461 -77.3023 -72.4416 77.5077 -125.547 -82.3657 -65.6189 2.84605 PRESSAVG: 263400 -137.181 -9.50664 -7.04228 19.036 10.5191 80.7524 -32.2656 -12.9864 -0.313925 GPRESSAVG: 263400 -139.803 -15.257 -14.8221 14.2331 6.24096 73.4362 -24.5996 -0.290683 6.01724 TIMING: 263400 CPU: 835.422, 0.0031107/step Wall: 835.422, 0.0031107/step, 0.204442 hours remaining, 238.988281 MB of memory in use. ENERGY: 263400 3999.3531 20463.4638 14694.2928 238.7132 -203049.5234 2905.1489 110.9660 0.0000 52012.7237 -108624.8619 298.9178 -160637.5857 -108255.3437 298.1281 66.8811 84.4101 764848.0838 -42.3254 -42.5151 PRESSURE: 263440 146.652 328.805 145.37 274.21 -69.6639 114.921 87.6414 42.6466 -240.352 GPRESSURE: 263440 198.49 270.611 99.4745 294.293 -81.4339 92.8193 79.7415 198.683 -192.717 PRESSAVG: 263440 32.5187 69.7259 -93.6408 35.6458 63.5222 132.909 -142.612 58.1151 -30.4234 GPRESSAVG: 263440 30.8306 68.2466 -77.6089 36.777 64.5237 124.8 -138.94 62.8273 -30.2403 TIMING: 263440 CPU: 835.548, 0.00313305/step Wall: 835.548, 0.00313305/step, 0.205876 hours remaining, 238.988281 MB of memory in use. ENERGY: 263440 3979.4108 20383.7960 14730.1269 261.4722 -203242.2196 3213.8232 117.9521 0.0000 52059.3892 -108496.2493 299.1860 -160555.6385 -108121.6556 298.9607 -54.4546 -25.2204 765977.0378 21.8725 21.7046 PRESSURE: 263480 -103.662 64.5932 -37.9197 2.73734 267.447 230.189 -47.5076 155.018 -51.6053 GPRESSURE: 263480 -55.7899 6.7109 -74.3983 -90.0255 294.346 202.627 25.2642 135.614 -61.474 PRESSAVG: 263480 -62.5857 42.7506 -43.8768 -16.0655 -26.1777 24.4392 -80.2928 -55.0832 -49.2822 GPRESSAVG: 263480 -57.5505 56.5702 -54.3698 -21.0291 -23.8493 25.4442 -84.6589 -57.4743 -56.817 TIMING: 263480 CPU: 835.672, 0.00310387/step Wall: 835.672, 0.00310388/step, 0.203925 hours remaining, 238.988281 MB of memory in use. ENERGY: 263480 4021.7956 20687.3219 14670.9259 235.7711 -203655.7484 3490.8718 118.9603 0.0000 51903.5328 -108526.5690 298.2903 -160430.1017 -108169.0388 298.6637 37.3932 59.0275 765139.9770 -46.0152 -46.0723 PRESSURE: 263520 85.7376 -9.60806 -167.36 -16.4788 277.674 100.213 -180.336 91.956 -46.2489 GPRESSURE: 263520 235.566 -138.187 -164.43 34.1203 200.41 70.5538 -162.766 3.9812 -20.5533 PRESSAVG: 263520 -55.5464 46.0224 22.8704 10.8502 -11.7649 88.8316 14.3745 43.6474 -18.9138 GPRESSAVG: 263520 -52.1932 34.2464 28.876 20.1169 -15.5538 93.2458 18.2499 44.5698 -16.7302 TIMING: 263520 CPU: 835.796, 0.00310065/step Wall: 835.796, 0.00310065/step, 0.203678 hours remaining, 238.988281 MB of memory in use. ENERGY: 263520 4015.1663 20663.3507 14721.6476 246.5180 -203484.2379 3339.0980 128.5957 0.0000 51910.3868 -108459.4748 298.3297 -160369.8616 -108099.5257 299.3597 105.7209 138.4742 765067.9921 -28.7417 -28.1591 PRESSURE: 263560 -72.6269 167.848 -1.85519 206.374 -381.944 124.119 3.74159 99.3042 111.368 GPRESSURE: 263560 -78.3938 99.1893 3.66805 208.633 -278.227 161.943 22.4226 140.727 93.473 PRESSAVG: 263560 13.7615 -63.7555 12.5004 -44.8179 65.933 4.25841 10.4853 -6.7815 19.8478 GPRESSAVG: 263560 11.9416 -66.9134 9.28055 -52.4314 70.5885 -2.07245 6.81638 -2.25508 15.8638 TIMING: 263560 CPU: 835.92, 0.0031011/step Wall: 835.92, 0.0031011/step, 0.203673 hours remaining, 238.988281 MB of memory in use. ENERGY: 263560 3957.3327 20423.2891 14677.4836 254.7164 -203051.6794 3021.4192 120.8662 0.0000 52046.8338 -108549.7385 299.1139 -160596.5723 -108190.5179 299.0274 -114.4010 -87.7159 765743.5376 33.1807 32.7980 PRESSURE: 263600 -30.1931 -19.9846 188.21 -7.15067 -55.4634 284.839 164.15 273.435 -205.823 GPRESSURE: 263600 19.27 46.7553 188.344 64.9401 -106.753 305.771 99.2775 318.947 -138.189 PRESSAVG: 263600 -30.8408 -17.6443 64.5634 13.5134 -32.3721 80.7062 49.1174 63.8537 4.04553 GPRESSAVG: 263600 -32.2271 -5.49248 62.1003 16.1419 -34.3011 88.3052 52.3388 60.2295 6.63316 TIMING: 263600 CPU: 836.044, 0.00309715/step Wall: 836.044, 0.00309715/step, 0.203379 hours remaining, 238.988281 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: 263600 4076.6084 20660.6913 14749.4367 253.0738 -203401.5926 3145.2495 115.7480 0.0000 51833.1182 -108567.6667 297.8856 -160400.7849 -108205.0641 298.6136 -97.1599 -75.2241 765575.2138 -19.7224 -19.9650 PRESSURE: 263640 170.657 -51.0909 98.4347 -26.5098 186.589 35.6068 80.3801 4.58008 44.075 GPRESSURE: 263640 167.429 -161.09 99.2172 -70.7468 227.061 -0.1927 82.5836 0.825492 74.7529 PRESSAVG: 263640 -56.9496 -44.2561 89.5363 -25.3732 108.774 41.4636 70.5053 26.935 -57.3577 GPRESSAVG: 263640 -54.2669 -47.7857 101.11 -31.0815 104.178 38.8612 62.8852 24.9753 -54.5169 TIMING: 263640 CPU: 836.168, 0.00310092/step Wall: 836.168, 0.00310092/step, 0.203593 hours remaining, 238.988281 MB of memory in use. ENERGY: 263640 3971.1231 20633.2649 14705.1812 236.3577 -203207.1077 2857.6096 118.9968 0.0000 52184.2964 -108500.2780 299.9039 -160684.5744 -108131.0895 299.0291 133.7736 156.4142 764328.9467 -1.8443 -1.5353 PRESSURE: 263680 -57.0514 -52.4081 -72.1967 -10.5302 80.0559 -57.3144 -76.2781 -164.422 403.796 GPRESSURE: 263680 23.219 40.9008 -74.3711 34.3561 130.632 -102.029 -66.7968 -142.742 383.226 PRESSAVG: 263680 -37.1731 -34.2951 68.983 3.40636 -27.7154 -47.4004 54.116 -122.358 -17.3655 GPRESSAVG: 263680 -39.374 -45.8916 57.1234 11.1171 -22.3182 -52.1663 61.7975 -123.66 -20.6328 TIMING: 263680 CPU: 836.292, 0.0031019/step Wall: 836.292, 0.0031019/step, 0.203623 hours remaining, 238.988281 MB of memory in use. ENERGY: 263680 4025.2669 20404.5473 14764.7135 251.8667 -203150.4022 3023.9946 121.5145 0.0000 52117.9266 -108440.5722 299.5224 -160558.4987 -108079.1360 299.0755 142.2668 179.0257 764747.0095 -27.4180 -27.4417 PRESSURE: 263720 168.828 -92.9814 128.154 -55.1563 -28.8095 300.144 96.9588 254.595 252.66 GPRESSURE: 263720 134.946 48.2667 226.612 -123.653 37.5151 250.359 72.4383 72.7382 299.28 PRESSAVG: 263720 -8.76926 -62.9126 51.2994 -23.6722 -8.95368 49.2393 36.0927 -29.7835 62.5283 GPRESSAVG: 263720 -7.79141 -51.9717 56.2842 -20.307 -11.39 51.763 35.0487 -35.184 62.3989 TIMING: 263720 CPU: 836.416, 0.00311446/step Wall: 836.416, 0.00311446/step, 0.204412 hours remaining, 238.988281 MB of memory in use. ENERGY: 263720 3983.9978 20411.4956 14740.5144 257.7799 -203293.3907 3224.7825 121.2174 0.0000 52203.0574 -108350.5456 300.0117 -160553.6030 -107988.0270 299.1188 130.8927 157.2468 765165.8720 14.9351 14.4058 PRESSURE: 263760 63.3618 -85.9621 -85.9476 -101.692 -299.787 34.7123 -43.3922 80.8314 -439.714 GPRESSURE: 263760 52.3163 -38.9318 -129.824 -121.954 -291.94 79.4741 48.8566 36.9932 -344.388 PRESSAVG: 263760 80.2049 -76.6728 12.3156 -60.978 -49.766 10.3551 7.96228 5.78747 -42.1922 GPRESSAVG: 263760 80.496 -82.5416 11.8239 -61.1274 -48.859 13.3545 -1.65603 21.7597 -42.5858 TIMING: 263760 CPU: 836.541, 0.00311788/step Wall: 836.541, 0.00311788/step, 0.204602 hours remaining, 238.988281 MB of memory in use. ENERGY: 263760 3980.4918 20582.6768 14684.1854 262.6914 -203324.6017 3264.1653 117.9240 0.0000 52136.6353 -108295.8316 299.6300 -160432.4669 -107940.5374 299.1525 -225.3797 -194.6707 765880.2729 -3.9178 -3.6496 PRESSURE: 263800 68.491 118.413 -144.575 42.509 78.9169 -91.8376 -14.4891 38.9951 26.5611 GPRESSURE: 263800 41.6928 139.471 -46.9067 133.713 169.217 -128.046 -84.285 12.0261 27.2957 PRESSAVG: 263800 -25.6812 12.8573 -62.5518 -43.3464 -0.74352 -47.4632 30.8188 47.1325 -30.9089 GPRESSAVG: 263800 -29.2148 10.3536 -63.0014 -37.0851 3.27951 -52.9635 40.8129 31.6768 -31.8965 TIMING: 263800 CPU: 836.665, 0.00309417/step Wall: 836.665, 0.00309417/step, 0.203012 hours remaining, 238.988281 MB of memory in use. ENERGY: 263800 3982.3379 20590.4178 14710.8012 227.3393 -203080.5851 3137.9162 121.0915 0.0000 52055.3423 -108255.3389 299.1628 -160310.6812 -107898.1077 298.6774 57.9897 79.4017 766991.9633 -19.1112 -19.2772 PRESSURE: 263840 -87.2967 -0.199144 -210.27 -73.9808 -82.3293 -181.505 -110.735 2.44756 -140.488 GPRESSURE: 263840 -143.293 109.576 -256.212 -34.4741 14.6633 -209.426 -128.291 18.0039 -100.492 PRESSAVG: 263840 -54.4186 90.8538 -59.1693 13.8512 8.01131 -175.952 67.5957 -22.0728 5.80168 GPRESSAVG: 263840 -54.6764 94.2722 -62.6229 10.7895 2.3883 -174.207 76.9387 -3.20202 10.7992 TIMING: 263840 CPU: 836.788, 0.00308467/step Wall: 836.788, 0.00308466/step, 0.202354 hours remaining, 238.988281 MB of memory in use. ENERGY: 263840 4027.3777 20469.5766 14643.2977 242.6131 -203097.3677 3186.2004 106.3775 0.0000 52213.8491 -108208.0756 300.0737 -160421.9247 -107844.0538 299.3131 -103.3712 -76.3739 766237.2499 -13.5352 -13.8296 PRESSURE: 263880 -71.2332 174.189 26.5222 105.025 112.205 -173.505 79.2308 7.04911 -164.069 GPRESSURE: 263880 -40.1375 153.564 7.71759 52.5371 133.043 -174.188 14.1467 -14.0788 -117.899 PRESSAVG: 263880 -130.675 95.5835 -46.1201 14.3199 80.8874 -55.0758 35.3278 130.313 62.6221 GPRESSAVG: 263880 -127.214 98.3234 -39.0325 12.2628 81.0399 -53.5358 18.4657 119.472 58.1481 TIMING: 263880 CPU: 836.914, 0.00313068/step Wall: 836.914, 0.00313069/step, 0.205338 hours remaining, 238.988281 MB of memory in use. ENERGY: 263880 4005.2609 20506.3752 14665.1547 239.7130 -203071.5231 3192.6477 101.7262 0.0000 52104.7049 -108255.9405 299.4465 -160360.6454 -107888.4561 299.3436 -41.0324 -8.3312 766443.3381 4.2782 3.9914 PRESSURE: 263920 52.7484 99.8672 78.8123 120.432 130.763 -233.489 86.8171 -130.763 107.91 GPRESSURE: 263920 10.3602 15.4002 3.83224 43.7456 216.239 -233.313 128.09 -49.0229 135.18 PRESSAVG: 263920 -13.6435 28.6607 -62.0497 2.76787 65.6549 -176.915 -37.8174 -24.1935 -79.3985 GPRESSAVG: 263920 -12.0136 24.7972 -72.6566 1.23746 65.0686 -181.282 -37.396 -17.4293 -80.8287 TIMING: 263920 CPU: 837.037, 0.00309534/step Wall: 837.037, 0.00309534/step, 0.202985 hours remaining, 238.988281 MB of memory in use. ENERGY: 263920 4019.4846 20507.9179 14746.7836 230.0408 -203033.8467 3040.8414 97.6550 0.0000 52011.7511 -108379.3724 298.9122 -160391.1236 -108010.8980 298.5965 97.1404 120.5932 765909.2421 -9.1290 -9.2579 PRESSURE: 263960 -23.9299 -21.5823 55.284 75.7775 36.782 56.1781 -0.237754 84.6577 311.925 GPRESSURE: 263960 69.8099 130.639 19.9375 211.33 71.908 79.7137 50.2405 87.7895 266.61 PRESSAVG: 263960 -47.0263 -74.2131 81.0855 -7.76175 195.9 3.04185 53.8846 54.1432 68.2728 GPRESSAVG: 263960 -49.4669 -62.0947 85.9912 -18.0354 200.415 7.36162 67.2632 51.1408 68.1785 TIMING: 263960 CPU: 837.162, 0.00311836/step Wall: 837.162, 0.00311836/step, 0.204461 hours remaining, 238.988281 MB of memory in use. ENERGY: 263960 4010.8976 20477.3649 14682.8292 255.7645 -203045.6113 3134.4553 110.0101 0.0000 51958.9747 -108415.3149 298.6089 -160374.2897 -108059.2161 299.3356 108.2590 136.1093 765189.1442 72.3823 73.0423 PRESSURE: 264000 257.451 -132.052 276.95 -17.0543 -69.1889 -143.162 162.941 -158.485 -356.365 GPRESSURE: 264000 167.409 -129.041 319.447 9.37307 -22.8893 -202.023 17.5008 -38.5752 -238.551 PRESSAVG: 264000 29.3024 -30.9791 86.187 83.7601 -67.3189 -53.7706 -6.71938 -39.3839 32.4122 GPRESSAVG: 264000 31.6435 -40.6567 84.482 93.5282 -72.0266 -60.71 -15.2185 -47.2286 35.7327 TIMING: 264000 CPU: 837.289, 0.00318362/step Wall: 837.289, 0.00318362/step, 0.208704 hours remaining, 238.988281 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: 264000 4013.6392 20539.0967 14734.3852 234.8082 -203023.5602 3064.3007 116.6041 0.0000 51985.6811 -108335.0451 298.7624 -160320.7263 -107976.1270 298.7552 -56.0343 -31.3436 765873.9059 -1.8681 -1.5502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 264000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 264000 WRITING COORDINATES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 264040 -151.521 152.998 123.534 192.457 -170.417 28.6456 -39.2446 0.807107 -90.2663 GPRESSURE: 264040 3.84834 90.9964 137.061 186.628 -123.282 -37.5355 -12.7089 24.3408 -222.817 PRESSAVG: 264040 34.2625 -97.9318 257.4 -14.5509 4.54207 28.9401 125.855 -0.100312 -11.6762 GPRESSAVG: 264040 35.6302 -107.415 265.108 -12.6344 6.2641 37.0948 117.285 5.46583 -14.4471 TIMING: 264040 CPU: 837.492, 0.00505962/step Wall: 837.492, 0.00505962/step, 0.33163 hours remaining, 238.988281 MB of memory in use. ENERGY: 264040 3974.2786 20545.4260 14755.2016 273.8456 -202972.5619 2945.2239 115.7075 0.0000 51821.4048 -108541.4738 297.8183 -160362.8786 -108175.9804 298.9718 -137.4011 -114.0835 765549.8749 9.0428 9.1490 PRESSURE: 264080 -366.019 -30.5266 127.861 -51.7696 -678.421 84.2208 -14.6198 12.8562 -157.278 GPRESSURE: 264080 -365.968 22.2427 97.3292 3.00622 -615.506 -30.8675 58.6479 -43.5002 -131.809 PRESSAVG: 264080 29.5887 156.725 81.3029 157.012 -152.271 60.7207 -75.639 6.98442 -83.1785 GPRESSAVG: 264080 24.2529 166.688 73.3103 146.918 -149.998 58.9278 -68.1979 1.97711 -80.3624 TIMING: 264080 CPU: 837.616, 0.00311167/step Wall: 837.616, 0.00311167/step, 0.203918 hours remaining, 238.988281 MB of memory in use. ENERGY: 264080 4010.0076 20594.0228 14703.5869 243.3989 -202580.2846 2518.5900 121.2290 0.0000 51910.7283 -108478.7213 298.3317 -160389.4495 -108121.1459 298.6810 -400.5725 -371.0942 766729.0922 -68.6202 -68.7026 PRESSURE: 264120 236.669 33.7302 31.268 5.40532 -12.9152 349.99 -39.4982 258.319 250.286 GPRESSURE: 264120 314.399 -20.4441 84.5795 15.6976 25.1609 368.702 20.6466 159.675 211.453 PRESSAVG: 264120 -69.8318 -9.04148 227.667 -41.0065 33.0725 121.253 111.766 30.5196 -19.3262 GPRESSAVG: 264120 -70.3283 -6.58729 234.228 -37.862 28.6542 120.929 112.018 35.798 -14.2281 TIMING: 264120 CPU: 837.741, 0.00310417/step Wall: 837.741, 0.00310417/step, 0.203392 hours remaining, 238.988281 MB of memory in use. ENERGY: 264120 3956.1658 20645.9187 14761.9594 250.7701 -202986.5008 3007.9740 107.5721 0.0000 51790.1662 -108465.9744 297.6388 -160256.1406 -108109.1953 298.5874 158.0131 183.6708 765811.6197 -18.6951 -18.6341 PRESSURE: 264160 114.579 238.598 13.7946 211.943 384.72 137.859 49.0215 94.0346 236.194 GPRESSURE: 264160 92.7294 67.4373 60.9683 303.495 433.85 120.091 -74.0643 101.512 275.752 PRESSAVG: 264160 -68.6299 91.3325 -61.0719 71.4563 -37.4235 250.553 -72.2997 181.86 -28.4683 GPRESSAVG: 264160 -64.7152 84.3153 -58.2154 83.4155 -34.4865 251.589 -69.036 172.491 -35.7959 TIMING: 264160 CPU: 837.864, 0.00309785/step Wall: 837.864, 0.00309785/step, 0.202943 hours remaining, 238.988281 MB of memory in use. ENERGY: 264160 4011.8619 20612.1702 14729.5756 263.7376 -203285.6084 3089.2624 105.4585 0.0000 52007.4838 -108466.0583 298.8877 -160473.5422 -108109.0083 299.1254 245.1643 267.4438 764572.6816 -44.8405 -44.9992 PRESSURE: 264200 273.501 -78.6692 29.7016 -117.127 207.034 78.7698 119.105 94.6148 -293.331 GPRESSURE: 264200 243.884 -54.9479 151.034 -141.59 341.059 16.7544 35.5409 135.471 -312.799 PRESSAVG: 264200 -108.884 200.911 122.6 170.98 53.3702 35.0933 190.493 17.4652 -13.8485 GPRESSAVG: 264200 -113.357 207.06 109.325 151.188 49.4423 32.9061 186.556 27.6149 -5.45425 TIMING: 264200 CPU: 837.988, 0.00309827/step Wall: 837.988, 0.00309828/step, 0.202937 hours remaining, 238.988281 MB of memory in use. ENERGY: 264200 3991.7476 20341.0064 14735.9066 258.0076 -203276.3960 3232.2030 115.6059 0.0000 52121.6468 -108480.2721 299.5438 -160601.9189 -108120.0053 299.2165 62.4015 90.7149 765249.3803 -23.1208 -23.1230 PRESSURE: 264240 -97.8333 -7.79284 -274.867 -25.7821 196.985 56.7957 -173.938 107.601 131.218 GPRESSURE: 264240 3.50205 5.50128 -331.355 46.22 161.115 -21.9687 -161.291 184.412 158.817 PRESSAVG: 264240 59.4266 -33.9959 -158.16 -61.4224 -58.1506 80.0963 -53.7864 105.905 48.8883 GPRESSAVG: 264240 67.4313 -32.0236 -157.267 -57.6515 -57.1262 80.7744 -63.7051 103.423 39.0907 TIMING: 264240 CPU: 838.113, 0.00311436/step Wall: 838.113, 0.00311436/step, 0.203956 hours remaining, 238.988281 MB of memory in use. ENERGY: 264240 3979.3264 20492.6620 14746.0086 244.7248 -203053.2605 3044.8296 116.9344 0.0000 51984.3086 -108444.4661 298.7545 -160428.7747 -108076.3998 298.7194 76.7898 107.8112 765947.8391 16.7214 16.4652 PRESSURE: 264280 -61.0446 -2.39912 -40.7867 -35.4024 -89.7345 140.478 73.6323 168.608 3.50944 GPRESSURE: 264280 32.9053 92.9806 -4.45775 -44.73 -61.6408 102.892 85.0262 90.3739 -38.7331 PRESSAVG: 264280 -99.2996 9.784 -105.725 -15.1527 27.4173 -0.0534446 6.33424 38.7046 7.64429 GPRESSAVG: 264280 -102.97 4.79797 -98.4958 -8.94903 25.3468 1.91271 3.03598 25.978 15.1575 TIMING: 264280 CPU: 838.238, 0.00312648/step Wall: 838.238, 0.00312648/step, 0.204715 hours remaining, 238.988281 MB of memory in use. ENERGY: 264280 4001.5410 20523.3542 14707.9589 249.5873 -203110.5880 2971.0286 106.1569 0.0000 52089.3951 -108461.5661 299.3585 -160550.9612 -108105.1341 298.8413 -49.0899 -22.4896 766183.3230 -21.4127 -20.8220 LDB: ============= START OF LOAD BALANCING ============== 851.434 LDB: ============== END OF LOAD BALANCING =============== 851.434 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 851.435 PRESSURE: 264320 -35.2213 51.578 -28.9967 13.2128 -379.983 8.35296 35.8288 37.1694 -537.144 GPRESSURE: 264320 -66.8098 11.6064 -134.472 43.0848 -313.511 40.265 95.2794 65.8488 -496.337 PRESSAVG: 264320 22.6926 4.07702 -1.22574 -39.0208 37.521 38.1898 90.3241 72.3743 -63.7841 GPRESSAVG: 264320 26.3067 0.0290646 -8.54336 -35.6053 39.4446 38.4659 99.7674 86.3406 -69.5811 TIMING: 264320 CPU: 838.365, 0.00316324/step Wall: 838.365, 0.00316324/step, 0.207087 hours remaining, 239.433594 MB of memory in use. ENERGY: 264320 4030.5878 20588.4535 14758.0392 253.5780 -203011.6437 3060.4723 102.6689 0.0000 51861.9712 -108355.8728 298.0515 -160217.8440 -108005.6837 298.9283 -317.4493 -292.2195 766474.1694 -1.1902 -1.2766 PRESSURE: 264360 -215.75 163.897 -6.84816 145.491 -127.258 -173.064 -13.4061 -174.19 46.8365 GPRESSURE: 264360 -185.404 48.8593 115.271 33.9516 -94.003 -243.327 -61.8329 -16.9801 63.4802 PRESSAVG: 264360 -95.3808 -17.2623 -32.0386 -47.5289 35.665 75.3451 -0.121297 81.7786 -2.12664 GPRESSAVG: 264360 -103.738 -12.4008 -31.1992 -35.2258 40.9575 71.2059 0.818259 85.9108 2.18535 TIMING: 264360 CPU: 838.489, 0.00311024/step Wall: 838.489, 0.00311024/step, 0.203583 hours remaining, 239.636719 MB of memory in use. ENERGY: 264360 3979.6490 20543.9516 14729.9664 253.5733 -203219.9925 3165.9586 110.1200 0.0000 52026.7279 -108410.0456 298.9983 -160436.7736 -108049.2402 299.4867 -98.7238 -71.9755 765356.0231 -20.6141 -20.1985 LDB: ============= START OF LOAD BALANCING ============== 851.748 LDB: Largest compute 7002 load 0.028643 is 14.6% of average load 0.195779 LDB: Average compute 0.004394 is 2.2% of average load 0.195779 LDB: TIME 851.751 LOAD: AVG 0.195779 MAX 0.214338 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.637 MB LDB: TIME 851.752 LOAD: AVG 0.195779 MAX 0.214338 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.746 MB LDB: TIME 851.752 LOAD: AVG 0.195779 MAX 0.214338 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.746 MB LDB: ============== END OF LOAD BALANCING =============== 851.754 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 851.758 PRESSURE: 264400 -29.9198 5.92333 61.4269 -14.6713 -62.5986 65.4267 9.69315 117.184 -39.7518 GPRESSURE: 264400 26.6873 21.3777 34.3052 61.141 -4.12851 19.1662 21.6888 59.7685 -77.4528 PRESSAVG: 264400 -66.6139 98.8211 11.1008 85.1978 15.7513 -26.3354 -21.669 -12.6014 119.67 GPRESSAVG: 264400 -62.2215 98.0237 22.5377 66.2217 17.0814 -23.2325 -25.4094 -21.8303 113.064 TIMING: 264400 CPU: 838.625, 0.00341343/step Wall: 838.625, 0.00341343/step, 0.22339 hours remaining, 238.445312 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: 264400 4047.9425 20628.6991 14790.6000 260.9123 -203154.3987 3080.7167 109.3475 0.0000 51881.4583 -108354.7223 298.1635 -160236.1807 -107992.4450 298.6669 -44.0901 -18.2980 764859.0719 22.9358 22.6411 PRESSURE: 264440 32.0671 75.4739 -32.0309 71.8207 -174.316 -146.517 -83.6401 -33.6547 67.2587 GPRESSURE: 264440 -57.1021 102.358 31.2646 22.1417 -75.681 -64.9401 -119.088 -87.7445 120.893 PRESSAVG: 264440 -45.6857 115.323 92.3264 98.9264 151.888 36.9536 30.0639 120.52 -115.579 GPRESSAVG: 264440 -47.5091 113.502 86.94 109.38 151.125 31.4296 32.1689 126.475 -113.528 TIMING: 264440 CPU: 838.75, 0.00312211/step Wall: 838.75, 0.00312211/step, 0.20429 hours remaining, 238.515625 MB of memory in use. ENERGY: 264440 3967.6729 20645.4318 14715.3379 255.8433 -202634.9618 2740.5970 107.0245 0.0000 51856.6440 -108346.4104 298.0208 -160203.0544 -107986.5108 298.5016 -24.9967 -3.9632 766451.6705 -3.1254 -3.3041 PRESSURE: 264480 -193.232 132.643 -22.7413 143.226 67.1011 138.807 -40.4056 256.812 -172.25 GPRESSURE: 264480 -80.1 183.597 -40.9958 68.4832 34.9216 -23.5952 -80.7667 278.976 -157.496 PRESSAVG: 264480 -78.1454 -10.3167 -47.0633 -3.11829 88.8898 -42.622 -74.4827 84.9836 88.0315 GPRESSAVG: 264480 -73.7675 0.731388 -55.3784 -13.5038 82.4725 -37.9312 -61.808 78.3601 92.4786 TIMING: 264480 CPU: 838.876, 0.00313444/step Wall: 838.876, 0.00313444/step, 0.205062 hours remaining, 238.515625 MB of memory in use. ENERGY: 264480 3983.9100 20516.9629 14715.8861 248.6624 -202843.0449 2990.7115 106.4058 0.0000 52032.5126 -108247.9937 299.0316 -160280.5062 -107891.4744 299.1203 -99.4603 -67.5583 765951.1202 32.9253 33.7278 PRESSURE: 264520 -141.938 86.1611 145.736 85.8165 37.4415 -109.55 115.426 -14.096 -22.1691 GPRESSURE: 264520 -187.363 89.5394 229.403 73.9342 28.2267 -124.303 111.283 -111.955 89.965 PRESSAVG: 264520 -165.166 72.5156 45.1986 76.47 15.8705 -36.1467 16.62 62.5901 -55.704 GPRESSAVG: 264520 -169.625 69.1459 54.1685 78.5763 21.7491 -35.2311 6.24503 69.3539 -57.0319 TIMING: 264520 CPU: 839.001, 0.00314081/step Wall: 839.001, 0.00314081/step, 0.205444 hours remaining, 238.515625 MB of memory in use. ENERGY: 264520 3984.0199 20682.0919 14728.8287 250.5604 -202643.2739 2821.6877 114.6405 0.0000 51728.8372 -108332.6075 297.2863 -160061.4447 -107981.7669 298.5815 -42.2220 -23.0570 767636.9229 -68.3332 -68.3026 PRESSURE: 264560 -166.272 -93.635 251.938 -88.2414 -267.701 79.489 246.477 97.2028 -229.453 GPRESSURE: 264560 -125.969 -131.342 136.016 -93.894 -263.05 109.028 218.457 52.9831 -183.453 PRESSAVG: 264560 -30.2353 94.3229 63.8265 95.855 -16.2503 -86.047 36.6879 -29.4141 52.3925 GPRESSAVG: 264560 -26.0619 81.5663 63.4932 101.755 -19.7649 -88.9663 30.9577 -37.8407 51.4879 TIMING: 264560 CPU: 839.126, 0.00311784/step Wall: 839.126, 0.00311784/step, 0.203907 hours remaining, 238.515625 MB of memory in use. ENERGY: 264560 4038.7373 20585.3437 14708.7784 259.3481 -203091.0020 2989.5707 114.7954 0.0000 52000.7312 -108393.6971 298.8489 -160394.4283 -108037.6992 299.3347 -221.1417 -190.8242 765319.1849 1.9690 1.8870 PRESSURE: 264600 -15.5027 13.9701 13.1042 -27.4971 128.919 98.533 68.7764 11.6242 528.571 GPRESSURE: 264600 20.7183 2.10699 133.5 17.0769 175.988 232.34 129.648 119.63 521.892 PRESSAVG: 264600 67.7849 -39.6857 -13.1207 -50.8298 -19.784 153.883 3.00009 118.764 -0.0896249 GPRESSAVG: 264600 64.0297 -27.0715 -14.067 -53.9881 -19.1127 158.453 17.369 131.356 2.25394 TIMING: 264600 CPU: 839.251, 0.0031115/step Wall: 839.251, 0.00311149/step, 0.203457 hours remaining, 238.515625 MB of memory in use. ENERGY: 264600 3991.2420 20585.0522 14678.0610 220.2737 -202808.3718 2874.1013 109.8509 0.0000 52019.5760 -108330.2148 298.9572 -160349.7908 -107971.0235 299.1960 213.9958 239.5328 765491.3128 15.9704 15.7237 PRESSURE: 264640 -65.4466 -26.8419 -7.80556 -89.9718 -99.4015 89.4796 72.454 17.9022 -366.203 GPRESSURE: 264640 -16.8376 -21.8146 7.34831 -34.1242 -50.9293 91.6197 6.42093 49.6258 -390.63 PRESSAVG: 264640 -79.0826 127.665 -112.58 68.0437 93.3827 100.247 -34.8398 22.5641 22.7562 GPRESSAVG: 264640 -75.0067 126.105 -103.796 75.256 97.4786 94.8591 -47.4249 25.6645 15.4887 TIMING: 264640 CPU: 839.374, 0.00308301/step Wall: 839.374, 0.00308301/step, 0.20156 hours remaining, 238.515625 MB of memory in use. ENERGY: 264640 3980.2894 20499.4613 14710.8759 239.5757 -203026.9854 3067.4121 112.2683 0.0000 52090.2540 -108326.8487 299.3634 -160417.1027 -107977.4442 298.8483 -177.0169 -152.7988 764623.0639 12.3521 12.6535 PRESSURE: 264680 -327.432 -100.924 -74.5845 -104.569 -14.7623 -52.9075 -57.0451 -108.43 -437.399 GPRESSURE: 264680 -294.309 -88.7705 -111.219 -21.9021 -54.5597 60.8114 31.3745 -117.43 -341.153 PRESSAVG: 264680 -97.9626 91.3669 -52.4433 55.3632 30.6478 -8.60568 3.14661 -80.1795 44.9841 GPRESSAVG: 264680 -95.02 86.6169 -71.5862 47.8845 24.3145 -6.0974 17.1857 -98.3513 46.4177 TIMING: 264680 CPU: 839.498, 0.00311566/step Wall: 839.498, 0.00311566/step, 0.20366 hours remaining, 238.515625 MB of memory in use. ENERGY: 264680 3966.5641 20585.4729 14663.1279 244.3339 -202654.2527 2710.8428 121.9009 0.0000 51972.3935 -108389.6166 298.6861 -160362.0102 -108032.7442 299.5414 -259.8642 -230.0073 765514.4610 -7.4436 -8.0959 PRESSURE: 264720 -318.396 82.5684 -190.739 102.294 -360.268 -77.2508 -241.549 -43.4248 -331.876 GPRESSURE: 264720 -302.406 -0.940065 -179.804 79.3895 -247.883 -159.843 -107.244 -3.37368 -364.86 PRESSAVG: 264720 -47.1123 4.55472 42.1298 16.4862 2.24902 -18.0952 25.2952 -35.3662 -13.3406 GPRESSAVG: 264720 -48.1985 19.7231 60.6052 18.5244 10.6056 -16.1522 13.88 -32.4701 -18.2808 TIMING: 264720 CPU: 839.623, 0.00311722/step Wall: 839.623, 0.00311722/step, 0.203727 hours remaining, 238.515625 MB of memory in use. ENERGY: 264720 4006.0495 20526.6398 14631.5559 251.2503 -202851.3864 2813.6609 113.1207 0.0000 52062.6058 -108446.5034 299.2045 -160509.1093 -108083.9802 299.3980 -336.8465 -305.0497 764701.1405 -19.4013 -18.6246 PRESSURE: 264760 9.43609 65.667 70.2472 62.1879 -305.785 84.8819 72.9096 124.15 -100.537 GPRESSURE: 264760 -9.26466 29.1155 25.8003 29.7047 -302.117 80.1197 73.369 244.862 -16.9086 PRESSAVG: 264760 20.7772 21.8449 36.1265 31.9524 16.3023 -43.4125 2.12576 1.83997 3.41641 GPRESSAVG: 264760 18.4136 4.5433 31.2729 36.6154 15.7665 -42.81 3.81406 14.1366 5.97749 TIMING: 264760 CPU: 839.747, 0.00310137/step Wall: 839.747, 0.00310138/step, 0.202658 hours remaining, 238.515625 MB of memory in use. ENERGY: 264760 3961.6626 20549.8150 14716.5235 239.2323 -203006.1904 2760.1675 129.9033 0.0000 52157.2689 -108491.6173 299.7485 -160648.8862 -108121.7700 299.4790 -132.2955 -109.4302 765289.2235 13.4987 13.3859 PRESSURE: 264800 218.04 -154.438 -78.8098 -144.106 6.97491 -42.2143 -33.1291 14.7114 142.544 GPRESSURE: 264800 224.852 -183.859 -196.652 -91.888 65.7414 -82.7448 124.959 -45.618 156.758 PRESSAVG: 264800 11.381 4.47696 34.6901 6.31421 -84.5026 43.796 67.5844 84.0183 10.9693 GPRESSAVG: 264800 15.4223 11.267 33.4641 3.65625 -90.1202 41.1518 69.0872 73.2455 11.2927 TIMING: 264800 CPU: 839.871, 0.00310207/step Wall: 839.871, 0.00310207/step, 0.202668 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 264800 4030.5569 20588.7051 14675.4512 254.7100 -203576.1733 3334.7857 119.6258 0.0000 52104.6486 -108467.6901 299.4461 -160572.3387 -108109.3780 298.8954 122.5196 149.1170 764600.2688 -20.7175 -21.1350 PRESSURE: 264840 -699.208 -78.0253 97.8664 -73.4182 -249.23 -26.4618 103.724 -15.6809 -351.937 GPRESSURE: 264840 -560.737 -59.8656 77.3625 -48.2304 -299.372 -15.5323 157.669 -47.1456 -371.219 PRESSAVG: 264840 -21.978 7.63886 -40.7749 8.21486 68.4083 3.00044 -15.04 54.7776 -39.3352 GPRESSAVG: 264840 -21.6475 8.26481 -42.7521 -3.26858 67.2342 -0.841948 -10.6092 60.4065 -36.3342 TIMING: 264840 CPU: 839.996, 0.00312829/step Wall: 839.996, 0.00312829/step, 0.204347 hours remaining, 238.515625 MB of memory in use. ENERGY: 264840 4117.8857 20552.1190 14716.4445 251.7672 -202712.2977 2478.8875 107.1071 0.0000 51971.2438 -108516.8430 298.6795 -160488.0868 -108149.6066 298.9712 -433.4582 -410.4427 766955.0959 2.3650 3.0841 PRESSURE: 264880 -110.082 -223.912 -204.036 -187.389 176.143 -185.737 -188.217 -202.645 373.522 GPRESSURE: 264880 -91.3226 -219.402 -130.61 -172.016 302.834 -115.032 -159.697 -229.199 319.447 PRESSAVG: 264880 -85.5072 -128.979 4.38399 -99.4672 150.955 -37.9338 15.6322 -40.1821 -26.4697 GPRESSAVG: 264880 -100.019 -116.581 1.71491 -93.7741 156.073 -30.4844 18.285 -45.6838 -19.6061 TIMING: 264880 CPU: 840.121, 0.00311528/step Wall: 840.121, 0.00311528/step, 0.203463 hours remaining, 238.515625 MB of memory in use. ENERGY: 264880 3910.9799 20519.6207 14729.0738 261.8906 -203150.3084 3195.9524 111.3418 0.0000 51937.9499 -108483.4994 298.4881 -160421.4493 -108123.6624 298.5214 146.5275 176.9862 765121.5345 12.9927 12.1490 PRESSURE: 264920 -254.227 84.6627 -265.288 84.5036 -1.11794 188.078 -253.164 139.173 -229.783 GPRESSURE: 264920 -213.118 -0.689467 -219.949 91.3127 25.234 157.681 -329.257 145.677 -227.541 PRESSAVG: 264920 -97.3799 -77.9444 -114.244 -59.3959 119.723 16.6818 -96.7558 -19.0407 45.7839 GPRESSAVG: 264920 -87.3613 -94.3794 -108.146 -61.6502 114.818 8.01766 -103.556 -11.6951 39.8836 TIMING: 264920 CPU: 840.246, 0.00313031/step Wall: 840.246, 0.00313031/step, 0.204409 hours remaining, 238.515625 MB of memory in use. ENERGY: 264920 4013.0793 20487.3593 14722.8771 242.1903 -203014.5854 2865.8721 122.0545 0.0000 52021.4384 -108539.7144 298.9679 -160561.1528 -108179.2446 299.1360 -161.7094 -138.4749 766047.0482 22.7090 22.4468 PRESSURE: 264960 159.863 -265.485 -25.9483 -274.936 -53.3759 111.03 27.9973 67.7996 -3.02575 GPRESSURE: 264960 105.357 -120.185 -67.402 -165.275 49.4986 61.2041 7.18579 -22.2169 39.8226 PRESSAVG: 264960 -68.9857 -82.9239 17.6472 -94.4196 163.537 28.9343 53.8584 -13.0937 -50.8375 GPRESSAVG: 264960 -75.7227 -84.1031 15.091 -89.3322 169.357 28.6586 50.0313 -22.6077 -48.4505 TIMING: 264960 CPU: 840.371, 0.00312945/step Wall: 840.371, 0.00312945/step, 0.204318 hours remaining, 238.515625 MB of memory in use. ENERGY: 264960 3973.2044 20415.1837 14647.3704 260.3806 -203223.0487 3097.4627 118.1619 0.0000 52070.7512 -108640.5337 299.2513 -160711.2850 -108270.3878 298.7005 34.4873 64.8928 765655.9813 14.5713 15.0612 PRESSURE: 265000 145.937 57.0387 -26.4896 73.0286 247.433 48.7209 -9.53468 65.0626 131.135 GPRESSURE: 265000 248.642 41.3471 -71.475 -86.3119 238.425 95.5528 149.063 106.149 112.089 PRESSAVG: 265000 2.70827 -29.5207 25.7677 -24.4189 2.30723 -32.6233 67.3903 -55.1276 -25.4388 GPRESSAVG: 265000 9.7391 -23.818 27.9995 -28.9288 -4.64519 -29.4085 66.651 -43.9128 -25.4949 TIMING: 265000 CPU: 840.499, 0.00317779/step Wall: 840.499, 0.00317779/step, 0.207439 hours remaining, 238.515625 MB of memory in use. ENERGY: 265000 3937.0621 20406.8069 14717.6694 252.1926 -203094.2849 2886.4338 115.7042 0.0000 52052.9077 -108725.5081 299.1488 -160778.4158 -108367.3984 298.8452 174.8346 199.7186 765549.9007 -6.8078 -6.8003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 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: 265040 -168.521 -103.88 109.517 -101.008 -151.509 -115.463 77.2752 -92.0827 151.927 GPRESSURE: 265040 -121.728 -42.8474 104.433 -54.8058 -125.26 -173.173 88.9373 58.1465 165.589 PRESSAVG: 265040 26.9847 81.3338 -2.80291 93.9573 -68.5015 36.444 -16.4177 56.7841 8.65731 GPRESSAVG: 265040 25.0964 79.926 -7.60091 98.95 -64.1454 32.0941 2.09819 57.367 7.75121 TIMING: 265040 CPU: 840.713, 0.00537237/step Wall: 840.713, 0.00537236/step, 0.350636 hours remaining, 238.898438 MB of memory in use. ENERGY: 265040 3978.0063 20491.7176 14775.7465 266.2995 -203152.3324 2944.3191 123.0264 0.0000 51789.4590 -108783.7580 297.6347 -160573.2171 -108421.3343 298.2016 -56.0341 -27.1329 765311.6741 -10.9532 -10.4326 PRESSURE: 265080 -14.7911 178.776 -39.596 154.235 169.701 -287.554 -114.667 -199.567 342.358 GPRESSURE: 265080 27.617 97.8992 -50.958 126.537 174.868 -227.267 -100.067 -209.888 390.92 PRESSAVG: 265080 6.96058 57.0254 179.053 48.4938 9.53724 -108.296 126.909 -40.6821 10.7605 GPRESSAVG: 265080 11.9566 46.8148 181.95 49.9539 8.86283 -102.953 115.217 -51.697 6.03701 TIMING: 265080 CPU: 840.838, 0.0031233/step Wall: 840.838, 0.00312331/step, 0.203813 hours remaining, 238.898438 MB of memory in use. ENERGY: 265080 3973.1911 20409.8372 14719.7231 237.3721 -203149.6814 3077.0704 127.1089 0.0000 51919.2435 -108686.1350 298.3806 -160605.3785 -108315.9575 298.0209 165.7557 197.8017 764718.5644 9.0861 8.9522 PRESSURE: 265120 -104.505 -45.3052 34.9012 -72.4896 -103.887 24.6386 -62.9307 123.792 222.538 GPRESSURE: 265120 -67.0917 -28.4479 102.988 35.0416 -115.81 62.1038 -11.6307 -16.7062 251.586 PRESSAVG: 265120 9.73692 13.0294 23.5438 -17.568 11.4801 -153.864 -67.6161 -41.8168 1.6533 GPRESSAVG: 265120 4.48308 20.1887 30.7165 -11.2022 14.4017 -152.47 -69.2806 -44.5945 5.05952 TIMING: 265120 CPU: 840.963, 0.00311286/step Wall: 840.963, 0.00311286/step, 0.203097 hours remaining, 238.898438 MB of memory in use. ENERGY: 265120 4041.0067 20467.6011 14749.3438 242.1893 -203156.0469 2900.2847 124.0154 0.0000 51827.8476 -108803.7583 297.8554 -160631.6059 -108446.2088 297.8705 4.7154 22.8950 764566.7200 7.6234 7.9814 PRESSURE: 265160 -112.815 201.063 116.413 145.308 -283.599 82.5716 37.0445 120.212 144.072 GPRESSURE: 265160 -108.895 94.3468 56.4599 219.172 -207.914 82.5148 249.608 67.8286 159.96 PRESSAVG: 265160 -1.9399 58.3275 181.748 23.0619 -36.2151 -26.5648 92.7557 50.3329 5.93739 GPRESSAVG: 265160 1.11191 58.4474 174.671 14.4292 -37.9887 -25.3179 94.4292 51.5407 4.02968 TIMING: 265160 CPU: 841.087, 0.00309892/step Wall: 841.087, 0.00309892/step, 0.202153 hours remaining, 238.898438 MB of memory in use. ENERGY: 265160 3957.1154 20513.0031 14784.3572 250.3210 -203059.5570 2815.8128 116.9347 0.0000 51931.2737 -108690.7393 298.4497 -160622.0130 -108329.5718 298.3964 -84.1138 -52.2832 764267.1597 -10.7392 -10.9490 PRESSURE: 265200 -119.369 55.573 45.952 15.6263 -237.965 278.142 44.6256 235.237 46.7841 GPRESSURE: 265200 -117.436 -13.8206 5.07254 73.7619 -199.451 152.533 -24.7072 372.205 93.2793 PRESSAVG: 265200 75.4937 34.5048 46.6482 -21.5675 17.7744 -60.2827 1.15441 -69.6248 -28.5698 GPRESSAVG: 265200 76.2196 47.7827 44.4714 -23.1431 13.66 -68.6836 4.76568 -52.4613 -25.2601 TIMING: 265200 CPU: 841.211, 0.00311217/step Wall: 841.211, 0.00311218/step, 0.202983 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 265200 3950.8192 20458.1763 14714.1523 253.5395 -202989.2819 2808.6486 122.2079 0.0000 51968.2118 -108713.5264 298.6620 -160681.7382 -108352.8698 298.7343 -103.5165 -74.5359 763846.9004 21.5661 21.5398 PRESSURE: 265240 152.582 198.153 -197.922 173.842 50.0375 -9.56292 -174.244 -62.0076 -170.557 GPRESSURE: 265240 176.537 174.157 -166.951 268.724 134.075 117.538 -167.595 -61.0819 -181.168 PRESSAVG: 265240 -96.2049 115.621 79.8409 91.4862 -37.7533 110.926 96.7271 54.297 58.6099 GPRESSAVG: 265240 -101.424 101.959 85.1309 92.9283 -32.3805 115.815 92.729 50.8569 56.2831 TIMING: 265240 CPU: 841.335, 0.00309698/step Wall: 841.335, 0.00309698/step, 0.201957 hours remaining, 238.898438 MB of memory in use. ENERGY: 265240 4006.8632 20536.7755 14716.1207 238.7357 -203319.8686 3139.9178 114.5984 0.0000 51889.6981 -108677.1592 298.2108 -160566.8573 -108320.8913 298.2103 10.6873 43.1481 762754.0385 -25.1161 -25.8406 PRESSURE: 265280 -348.865 -130.854 -56.2242 -129.56 -196.959 18.3243 18.9084 -23.1843 -35.8452 GPRESSURE: 265280 -379.031 -138.42 53.2821 -39.7632 -114.641 2.76661 49.2464 -189.957 -28.7087 PRESSAVG: 265280 -76.1765 -6.6879 -15.8113 -24.3289 3.03356 60.7495 43.6009 12.1029 -31.6664 GPRESSAVG: 265280 -76.0214 1.22279 -20.8712 -26.3264 0.770583 61.2704 48.0393 5.87998 -30.8218 TIMING: 265280 CPU: 841.461, 0.00313275/step Wall: 841.461, 0.00313275/step, 0.204255 hours remaining, 238.898438 MB of memory in use. ENERGY: 265280 3981.5635 20525.4211 14778.9789 244.1298 -203332.7157 3020.6454 120.7641 0.0000 51957.3761 -108703.8367 298.5998 -160661.2128 -108345.1707 298.7692 -193.8895 -174.1266 763231.8624 -34.9364 -35.3575 PRESSURE: 265320 50.4692 0.207922 -17.3802 8.82442 -494.474 99.6084 52.2384 59.4495 -80.9307 GPRESSURE: 265320 72.1479 21.1379 -78.056 -104.675 -401.169 74.0583 36.7819 99.701 -98.091 PRESSAVG: 265320 -8.20112 -80.2613 -34.5704 -73.7344 8.58221 42.1963 36.3247 2.59551 -19.6163 GPRESSAVG: 265320 -5.4948 -76.8232 -36.8742 -73.5733 13.4296 39.4943 38.1086 -5.07195 -25.0752 TIMING: 265320 CPU: 841.586, 0.0031307/step Wall: 841.586, 0.0031307/step, 0.204087 hours remaining, 239.101562 MB of memory in use. ENERGY: 265320 4009.2014 20441.4792 14698.0396 246.9372 -203350.3852 3038.7848 121.9451 0.0000 52102.2892 -108691.7087 299.4326 -160793.9979 -108321.0642 298.7292 -174.9787 -142.3707 764527.0379 -6.4117 -5.7135 PRESSURE: 265360 113.225 179.437 40.5039 164.412 149.515 103.375 115.237 95.6948 510.28 GPRESSURE: 265360 127.332 252.688 52.0723 204.957 141.295 100.205 -44.9862 52.5493 580.229 PRESSAVG: 265360 103.681 46.8446 -74.2846 50.8558 -117.949 58.4898 -0.198274 29.4951 -15.9452 GPRESSAVG: 265360 101.978 39.3629 -70.6568 52.6571 -130.945 62.7014 -1.42017 42.8642 -1.69296 TIMING: 265360 CPU: 841.71, 0.00309599/step Wall: 841.71, 0.00309599/step, 0.201789 hours remaining, 239.101562 MB of memory in use. ENERGY: 265360 3987.4187 20565.4127 14727.8418 231.4290 -203959.0839 3629.7278 112.7977 0.0000 51945.0326 -108759.4238 298.5288 -160704.4563 -108394.1216 298.5485 257.6733 282.9520 762957.2785 -10.0709 -10.2202 PRESSURE: 265400 92.9326 93.5576 -136.435 44.8529 226.307 121.93 -74.1961 202.913 240.79 GPRESSURE: 265400 87.9066 149.361 -60.5093 -21.4316 290.514 96.6093 -44.6927 195.221 274.117 PRESSAVG: 265400 -39.48 -3.15157 -60.8821 -38.6182 10.9829 -24.6696 4.83735 26.8026 49.4458 GPRESSAVG: 265400 -39.9171 1.59201 -63.1025 -34.05 22.2178 -37.2731 4.97701 21.6252 38.3444 TIMING: 265400 CPU: 841.835, 0.00312967/step Wall: 841.835, 0.00312967/step, 0.20395 hours remaining, 239.171875 MB of memory in use. ENERGY: 265400 3973.0055 20656.6424 14731.5000 252.9644 -203553.4365 3181.2156 112.1078 0.0000 51841.3082 -108804.6927 297.9327 -160646.0009 -108448.5317 298.7111 186.6765 217.5126 762968.4579 6.9829 6.8817 PRESSURE: 265440 -117.17 140.024 6.04655 90.1586 68.6828 -66.4282 55.6771 24.7875 109.751 GPRESSURE: 265440 -38.8271 140.684 -131.769 -10.2221 50.8157 -72.4385 108.17 120.206 121.874 PRESSAVG: 265440 -73.3785 90.6754 10.7477 39.1244 94.3244 52.5959 66.8891 132.23 -51.1774 GPRESSAVG: 265440 -66.8917 87.0316 20.4756 33.0492 87.3229 58.4716 48.5588 133.781 -48.5705 TIMING: 265440 CPU: 841.961, 0.00314659/step Wall: 841.961, 0.00314659/step, 0.205018 hours remaining, 239.171875 MB of memory in use. ENERGY: 265440 3953.7530 20453.3850 14700.5705 262.4542 -202855.6966 2860.4564 127.0875 0.0000 51659.8168 -108838.1734 296.8897 -160497.9901 -108478.1623 298.2547 20.4213 44.6207 764697.5136 -10.0772 -9.3798 PRESSURE: 265480 -252.435 126.432 -24.9217 71.8862 38.7129 -43.4237 -37.1121 35.2068 -311.737 GPRESSURE: 265480 -203.995 223.025 -80.1453 35.3455 1.77539 -35.1669 -10.7672 40.9049 -263.972 PRESSAVG: 265480 -23.0008 -20.3521 -131.284 -71.4097 104.07 -16.3663 -119.027 76.1099 99.9974 GPRESSAVG: 265480 -28.2201 -23.0316 -143.302 -57.885 111.128 -6.68191 -103.764 73.9969 96.4731 TIMING: 265480 CPU: 842.086, 0.00312627/step Wall: 842.086, 0.00312627/step, 0.203659 hours remaining, 239.171875 MB of memory in use. ENERGY: 265480 3930.9337 20568.1241 14749.5654 250.4730 -203295.2876 2964.2920 127.5082 0.0000 51921.1752 -108783.2160 298.3917 -160704.3912 -108431.9904 297.6719 -175.1532 -155.3973 764804.0540 60.3557 59.7936 PRESSURE: 265520 44.9242 7.36148 100.824 -64.5269 5.82039 156.702 133.305 188.834 201.991 GPRESSURE: 265520 66.1643 68.1457 98.9379 -49.9096 2.10885 139.396 164.629 133.776 269.916 PRESSAVG: 265520 -85.9578 26.4498 45.6231 -37.8673 22.8708 -16.0129 53.9671 45.9979 6.35367 GPRESSAVG: 265520 -83.8445 30.0502 55.7589 -43.3356 20.165 -18.1017 55.6391 50.0771 9.0911 TIMING: 265520 CPU: 842.211, 0.00313687/step Wall: 842.211, 0.00313687/step, 0.204315 hours remaining, 239.171875 MB of memory in use. ENERGY: 265520 3892.3385 20523.9110 14629.4994 264.4390 -203112.0529 3120.2792 118.9637 0.0000 51686.5425 -108876.0794 297.0433 -160562.6219 -108522.0958 297.2670 84.2451 112.7297 764806.0168 -18.9111 -18.1961 PRESSURE: 265560 -199.708 -95.592 -228.625 -149.721 304.447 100.266 -223.13 153.282 142.824 GPRESSURE: 265560 -173.27 -50.3192 -231.032 -155.365 385.563 111.239 -201.628 130.5 92.9207 PRESSAVG: 265560 -50.4294 81.2508 17.5653 21.1226 -45.4392 102.355 39.7235 147.324 15.5456 GPRESSAVG: 265560 -51.1106 87.7343 15.5546 15.2914 -43.6773 109.281 34.4816 138.416 13.6217 TIMING: 265560 CPU: 842.335, 0.00309963/step Wall: 842.335, 0.00309963/step, 0.201855 hours remaining, 239.171875 MB of memory in use. ENERGY: 265560 3885.4521 20591.1421 14720.1734 235.2710 -203048.1361 2987.1949 118.2104 0.0000 51679.1389 -108831.5535 297.0007 -160510.6924 -108468.4033 297.5709 82.5212 101.7378 764670.2223 -26.7743 -27.0554 PRESSURE: 265600 57.8379 88.3007 86.0711 83.5625 212.456 -82.714 70.9384 -23.7453 -410.69 GPRESSURE: 265600 181.997 26.2683 154.377 184.343 158.595 -13.5169 106.23 -217.712 -391.4 PRESSAVG: 265600 -96.5962 60.7294 77.4543 28.2973 103.895 -64.9545 82.3652 -20.0723 24.6399 GPRESSAVG: 265600 -91.7288 48.9116 82.8207 25.4422 95.8571 -81.4552 80.2938 -8.96002 28.4618 TIMING: 265600 CPU: 842.459, 0.0031034/step Wall: 842.459, 0.0031034/step, 0.202066 hours remaining, 239.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 265600 3936.0722 20476.9707 14650.2701 229.6363 -203508.7607 3062.9974 113.9712 0.0000 52143.5374 -108895.3054 299.6696 -161038.8428 -108533.3599 297.8844 -46.7985 -16.9359 763617.4241 10.6462 10.8634 PRESSURE: 265640 60.7959 -124.353 179.261 -102.988 -107.63 -32.7618 144.134 59.0269 -104.303 GPRESSURE: 265640 11.0802 -26.056 98.3886 13.0554 -40.5524 85.4102 36.9511 18.8703 -57.9877 PRESSAVG: 265640 -18.6424 94.0013 43.3338 106.096 -0.0811198 -121.729 11.5182 -31.1266 -57.0528 GPRESSAVG: 265640 -22.3985 100.066 34.2894 113.845 4.5447 -118.483 3.34465 -40.4019 -59.3728 TIMING: 265640 CPU: 842.584, 0.00311199/step Wall: 842.584, 0.00311199/step, 0.202591 hours remaining, 239.171875 MB of memory in use. ENERGY: 265640 3906.9664 20537.4639 14748.3791 251.1423 -203427.5647 3297.2635 113.8704 0.0000 51742.1334 -108830.3456 297.3628 -160572.4790 -108460.3015 298.1489 -50.3792 -29.1533 764451.5010 -25.2588 -25.7422 PRESSURE: 265680 319.811 -140.278 -139.183 -115.187 204.148 -67.8965 -137.393 22.7949 315.728 GPRESSURE: 265680 360.485 -119.786 -176.247 -176.718 195.858 13.9627 -29.5564 -3.05586 381.157 PRESSAVG: 265680 -3.8533 42.9838 -85.8923 65.5771 -44.7104 -13.2894 -106.327 56.6935 17.0528 GPRESSAVG: 265680 -5.76563 40.2556 -81.7739 59.0313 -44.2505 -11.3479 -93.6323 51.7822 19.5035 TIMING: 265680 CPU: 842.708, 0.00310002/step Wall: 842.708, 0.00310002/step, 0.201777 hours remaining, 239.171875 MB of memory in use. ENERGY: 265680 3954.1344 20621.1517 14623.3792 245.6307 -203446.1973 3361.1637 107.8687 0.0000 51797.8638 -108735.0051 297.6830 -160532.8689 -108381.0174 298.1299 279.8958 312.5001 764108.5550 -10.5036 -10.1709 PRESSURE: 265720 210.77 -31.6212 -201.258 -14.5172 119.019 -210.058 -181.997 -90.0355 146.294 GPRESSURE: 265720 184.342 -90.0941 -255.352 36.04 200.66 -184.311 -85.8631 -122.677 165.478 PRESSAVG: 265720 45.6778 -55.088 -11.6323 -33.973 -68.2723 -65.4137 3.57399 46.3462 6.53108 GPRESSAVG: 265720 46.5658 -55.8722 -11.2882 -30.8231 -69.2343 -69.1163 -4.898 59.6862 6.35954 TIMING: 265720 CPU: 842.833, 0.00313565/step Wall: 842.833, 0.00313565/step, 0.204061 hours remaining, 239.171875 MB of memory in use. ENERGY: 265720 3964.7147 20423.1872 14706.9395 239.5270 -203282.8418 3129.7056 108.8297 0.0000 51947.2500 -108762.6880 298.5416 -160709.9380 -108401.1088 297.7339 158.6942 183.4931 764387.5635 -5.3545 -5.4363 PRESSURE: 265760 74.7542 -47.1282 -85.1665 -10.2829 279.432 -73.9325 -119.831 -35.5676 156.466 GPRESSURE: 265760 148.617 -67.8811 -72.7158 51.2234 245.797 -128.524 -118.233 -94.279 201.493 PRESSAVG: 265760 -16.0254 7.58774 -83.0919 36.1467 109.625 9.45085 -96.0989 78.9022 -29.9322 GPRESSAVG: 265760 -14.5113 5.3016 -82.0693 29.2745 115.497 21.5676 -89.7281 76.7837 -37.783 TIMING: 265760 CPU: 842.957, 0.00310695/step Wall: 842.957, 0.00310695/step, 0.202159 hours remaining, 239.171875 MB of memory in use. ENERGY: 265760 4002.1786 20462.3468 14619.5649 253.8007 -203167.3683 2873.0319 115.7050 0.0000 52006.8769 -108833.8635 298.8842 -160840.7404 -108472.2165 298.4313 170.2174 198.6357 763554.8555 21.2224 21.0675 PRESSURE: 265800 -64.7305 48.1278 23.485 85.6425 277.389 -24.2625 -7.00594 -0.760999 -103.507 GPRESSURE: 265800 13.0533 76.6681 -107.997 -43.2495 224.12 11.034 -121.086 143.784 -54.4709 PRESSAVG: 265800 -6.05499 -125.437 -20.9331 -80.3956 35.976 -4.66325 -52.4744 27.7382 9.02866 GPRESSAVG: 265800 -7.05885 -123.041 -25.3053 -81.1848 28.8178 -15.1268 -49.1395 25.7042 15.2335 TIMING: 265800 CPU: 843.082, 0.00310726/step Wall: 843.082, 0.00310726/step, 0.202145 hours remaining, 239.171875 MB of memory in use. ENERGY: 265800 3931.9262 20531.4274 14675.8819 242.5337 -203380.8904 3082.7342 111.3228 0.0000 51939.9509 -108865.1132 298.4996 -160805.0642 -108504.2942 298.0278 36.3840 60.9006 764640.3064 12.9832 12.3308 PRESSURE: 265840 -101.591 0.77587 9.0284 9.33391 -135.676 36.6949 -8.3133 21.3138 -99.9093 GPRESSURE: 265840 -72.0575 -13.7337 7.00888 -3.01629 -87.1207 39.4444 50.6476 -23.187 -110.638 PRESSAVG: 265840 -10.9177 8.1053 -44.0718 27.3768 116.687 -58.8676 -67.0816 -46.05 -20.886 GPRESSAVG: 265840 -9.33346 2.39678 -46.5968 35.4414 115.881 -50.0969 -62.9387 -53.4161 -20.5833 TIMING: 265840 CPU: 843.206, 0.00311398/step Wall: 843.206, 0.00311397/step, 0.202547 hours remaining, 239.171875 MB of memory in use. ENERGY: 265840 3907.6541 20509.2627 14760.2189 234.8127 -203002.7069 2759.7471 105.9610 0.0000 51911.1996 -108813.8506 298.3344 -160725.0502 -108439.0677 297.8870 -112.3921 -89.9386 764785.9748 28.2945 28.6548 PRESSURE: 265880 -31.6306 130.036 54.1282 128.784 61.8376 -204.135 37.1899 -337.599 -15.8938 GPRESSURE: 265880 -40.8194 98.0711 133.032 102.118 70.5187 -164.257 -78.3005 -221.906 56.9661 PRESSAVG: 265880 -61.975 31.2537 47.9806 39.6585 29.4791 42.8193 32.6261 -42.9641 46.8677 GPRESSAVG: 265880 -65.1383 34.7395 52.8713 45.5919 33.7447 37.0515 28.9335 -39.0502 46.0679 TIMING: 265880 CPU: 843.331, 0.00312431/step Wall: 843.331, 0.00312432/step, 0.203185 hours remaining, 239.171875 MB of memory in use. ENERGY: 265880 3913.0987 20441.8796 14737.1223 265.1914 -203240.8102 2972.5782 106.3934 0.0000 52030.6248 -108773.9218 299.0207 -160804.5466 -108390.9847 297.7888 4.7711 28.8884 764757.0718 4.7906 4.8914 PRESSURE: 265920 130.086 27.6791 83.1192 30.005 44.8445 347.238 49.542 191.526 -139.611 GPRESSURE: 265920 262.464 14.4536 27.888 3.27199 10.5573 277.975 -11.8746 65.5371 -141.125 PRESSAVG: 265920 -5.98579 34.5012 70.3367 33.3423 44.3802 78.1754 41.7492 -77.7735 -28.1689 GPRESSAVG: 265920 -1.88958 43.4106 72.9783 30.6149 40.9066 85.9146 32.2029 -79.7998 -29.31 TIMING: 265920 CPU: 843.456, 0.00310859/step Wall: 843.456, 0.00310859/step, 0.202127 hours remaining, 239.171875 MB of memory in use. ENERGY: 265920 3926.6686 20521.2658 14695.9420 234.9764 -203334.6591 3062.2534 106.9650 0.0000 52038.6139 -108747.9740 299.0666 -160786.5879 -108370.7076 297.9978 11.7733 43.9655 765115.2826 3.4085 3.2357 PRESSURE: 265960 96.3484 -37.1258 -221.398 -26.7865 185.694 -160.226 -249.738 -266.101 80.0672 GPRESSURE: 265960 83.5388 -5.65815 -149.104 -64.7155 204.107 -198.503 -244.159 -190.141 155.124 PRESSAVG: 265960 -88.7804 45.2852 -20.322 47.5676 -38.3346 55.667 -48.0971 -79.9963 -18.1699 GPRESSAVG: 265960 -89.1605 50.4558 -23.8473 40.3547 -35.5642 42.8364 -42.8458 -66.2223 -20.5364 TIMING: 265960 CPU: 843.579, 0.00309398/step Wall: 843.579, 0.00309397/step, 0.201143 hours remaining, 239.171875 MB of memory in use. ENERGY: 265960 3924.9516 20588.8217 14677.3844 244.3961 -203122.7081 2953.4927 108.2794 0.0000 51817.8045 -108807.5778 297.7976 -160625.3823 -108443.7484 298.0037 120.7032 147.5899 765254.1965 -48.4283 -48.4204 WRITING VELOCITIES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 266000 -413.419 -37.7839 19.5507 -24.7251 -345.937 -93.3323 -5.49504 -142.215 -334.387 GPRESSURE: 266000 -426.471 -10.5432 -8.97839 9.78492 -306.515 -92.6192 -68.3584 -85.8534 -289.083 PRESSAVG: 266000 -64.9112 -99.1261 20.6866 -76.1863 11.3696 -26.5127 -0.437509 -102.356 -27.377 GPRESSAVG: 266000 -62.3028 -107.318 23.4403 -78.0775 5.36473 -11.3949 -0.846033 -108.295 -23.0591 TIMING: 266000 CPU: 843.73, 0.00375733/step Wall: 843.73, 0.00375733/step, 0.244226 hours remaining, 239.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266000 3998.5757 20555.4811 14678.5702 252.9111 -203279.9743 2859.8851 110.6664 0.0000 52038.1918 -108785.6930 299.0642 -160823.8848 -108406.0576 297.8731 -364.5809 -340.6894 765209.2020 -26.9729 -26.6657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 266000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 266000 WRITING COORDINATES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART COORDINATES PRESSURE: 266040 116.539 -41.668 79.1312 -66.3448 -12.5552 -118.49 64.7848 -63.5568 -225.268 GPRESSURE: 266040 81.0946 -81.6009 197.122 -13.4581 44.9897 -170.798 60.1335 -32.3843 -162.945 PRESSAVG: 266040 -28.9978 24.1604 32.718 16.3823 106.543 -100.546 9.4597 -94.1083 -13.3382 GPRESSAVG: 266040 -37.9673 14.0421 27.9394 24.0022 116.394 -111.867 9.24093 -99.9372 -15.6131 TIMING: 266040 CPU: 843.904, 0.00434964/step Wall: 843.904, 0.00434965/step, 0.282679 hours remaining, 239.171875 MB of memory in use. ENERGY: 266040 3954.1446 20592.3275 14785.3721 278.2291 -203456.3431 3146.8585 117.3247 0.0000 51843.7948 -108738.2917 297.9470 -160582.0865 -108385.3477 298.0329 -40.4281 -12.2870 764720.5572 21.4023 20.9379 PRESSURE: 266080 -333.5 -12.2922 -185.472 23.1626 82.3365 88.5392 -212.301 255.588 45.2642 GPRESSURE: 266080 -184.837 -73.476 -185.519 59.7647 53.1584 53.3206 -259.339 142.848 6.50636 PRESSAVG: 266080 56.2154 -69.6205 6.82374 -71.7283 16.9576 -102.134 -9.68462 5.29551 46.5173 GPRESSAVG: 266080 64.4887 -59.1009 12.9834 -66.4939 11.087 -101.325 -20.183 19.3828 45.082 TIMING: 266080 CPU: 844.028, 0.00310517/step Wall: 844.028, 0.00310517/step, 0.201767 hours remaining, 239.171875 MB of memory in use. ENERGY: 266080 3961.6971 20635.6048 14748.6654 244.1702 -203386.0412 3101.3361 109.7374 0.0000 51849.8974 -108734.9328 297.9821 -160584.8301 -108378.1032 297.6216 -68.6330 -41.7242 764577.8211 39.8968 40.2193 PRESSURE: 266120 -188.956 -152.161 18.436 -51.2328 -334.769 -299.141 -45.3338 -118.468 235.854 GPRESSURE: 266120 -116.744 -158.09 1.92298 -47.8579 -294.196 -220.82 60.0395 -95.122 192.928 PRESSAVG: 266120 -12.4324 -155.955 -30.3728 -85.3353 9.2287 3.06799 -76.0829 186.7 -25.6256 GPRESSAVG: 266120 -12.6096 -165.443 -40.2517 -89.5944 7.31904 -0.756723 -54.9739 182.724 -24.73 TIMING: 266120 CPU: 844.153, 0.00311784/step Wall: 844.153, 0.00311785/step, 0.202556 hours remaining, 239.171875 MB of memory in use. ENERGY: 266120 3969.9108 20741.4713 14732.6857 238.4775 -203175.3063 2988.2928 117.2451 0.0000 51718.7481 -108668.4751 297.2284 -160387.2231 -108311.2473 298.1784 -95.9573 -72.6709 765267.7601 -9.6098 -10.0069 PRESSURE: 266160 -420.806 28.5897 -174.677 121.298 -293.83 -218.981 -169.11 -30.7854 -602.879 GPRESSURE: 266160 -401.033 3.48382 -194.35 103.872 -299.677 -144.043 -213.33 1.53656 -541.18 PRESSAVG: 266160 -21.6845 -61.1571 9.66056 37.1974 45.2869 -106.96 -27.4135 68.2479 16.0842 GPRESSAVG: 266160 -21.8164 -44.8145 16.9454 28.6244 44.7678 -97.0003 -43.9633 59.2736 17.511 TIMING: 266160 CPU: 844.276, 0.00308581/step Wall: 844.276, 0.00308581/step, 0.200441 hours remaining, 239.171875 MB of memory in use. ENERGY: 266160 4136.7365 20520.7385 14753.0847 245.5624 -202992.0185 2745.5840 120.2156 0.0000 51707.6906 -108762.4062 297.1648 -160470.0969 -108400.0761 298.1182 -439.1717 -413.9635 765640.8358 13.2288 13.4875 PRESSURE: 266200 -254.358 -85.0276 17.8119 -68.3269 -242.431 -32.1578 123.288 72.0089 -537.457 GPRESSURE: 266200 -228.914 -115.581 43.4883 23.9054 -202.101 -18.9411 156.527 30.3139 -539.223 PRESSAVG: 266200 117.11 -91.0153 -112.593 -31.6056 -65.9644 -82.5158 -56.8997 76.8106 1.96694 GPRESSAVG: 266200 113.215 -97.6849 -112.635 -31.8165 -60.5417 -83.9055 -49.0436 77.7799 1.23465 TIMING: 266200 CPU: 844.401, 0.00311206/step Wall: 844.401, 0.00311206/step, 0.202111 hours remaining, 239.171875 MB of memory in use. ENERGY: 266200 4009.9896 20629.6724 14753.6316 248.6197 -202639.4692 2341.3088 128.3210 0.0000 51790.5515 -108737.3746 297.6410 -160527.9261 -108365.5743 297.9921 -344.7486 -323.4128 767190.0312 17.7040 17.9693 PRESSURE: 266240 -283.592 83.4524 -171.16 46.1284 -242.828 -132.532 -35.2854 -115.038 -369.272 GPRESSURE: 266240 -272.606 92.2272 -222.846 55.851 -191.609 -101.48 -125.022 -43.9921 -346.13 PRESSAVG: 266240 167.597 35.4868 -196.641 16.7843 -195.014 -30.8527 -72.4126 24.6048 -102.042 GPRESSAVG: 266240 166.391 26.9116 -197.676 29.5197 -191.643 -29.2778 -66.6601 22.4483 -103.862 TIMING: 266240 CPU: 844.525, 0.0031124/step Wall: 844.525, 0.0031124/step, 0.202098 hours remaining, 239.171875 MB of memory in use. ENERGY: 266240 4030.0323 20479.6001 14677.8578 244.8577 -202995.6734 2911.6306 110.7775 0.0000 51832.4046 -108708.5127 297.8815 -160540.9173 -108341.3521 297.8877 -298.5638 -270.1151 765892.2192 -43.1531 -43.0383 PRESSURE: 266280 -141.478 -3.56657 -202.477 -23.4947 -123.793 -6.98365 -57.0577 -53.0815 -176.919 GPRESSURE: 266280 -143.616 -63.557 -184.503 -26.9129 -66.4207 41.6137 -46.3297 -30.7523 -160.282 PRESSAVG: 266280 3.00431 34.0908 -159.182 -4.59218 45.0965 44.106 -5.94795 34.9856 27.0962 GPRESSAVG: 266280 4.2334 42.5705 -163.009 -0.406734 41.6573 45.3479 -14.142 36.0167 28.9664 TIMING: 266280 CPU: 844.65, 0.0031285/step Wall: 844.65, 0.0031285/step, 0.203109 hours remaining, 239.171875 MB of memory in use. ENERGY: 266280 3978.9159 20593.7242 14769.4732 244.8833 -202934.5767 2891.3496 105.3734 0.0000 51739.4540 -108611.4030 297.3474 -160350.8570 -108255.5993 298.1172 -147.3965 -123.4393 764488.0815 25.0657 24.9524 PRESSURE: 266320 -197.888 39.0723 -69.848 62.4464 30.0956 161.445 4.66743 37.1991 -254.886 GPRESSURE: 266320 -115.696 11.3247 -144.11 74.7848 64.3218 159.535 1.37822 -77.8017 -276.8 PRESSAVG: 266320 24.2055 45.7483 -146.862 53.3303 112.861 41.6941 -33.8689 -47.4099 -5.32303 GPRESSAVG: 266320 27.0827 43.3266 -146.432 38.5638 108.803 39.2041 -28.1174 -50.2912 -6.00975 TIMING: 266320 CPU: 844.775, 0.0031291/step Wall: 844.775, 0.0031291/step, 0.203113 hours remaining, 239.171875 MB of memory in use. ENERGY: 266320 4031.4901 20546.7733 14755.8586 244.1292 -202996.5848 2806.9207 100.5858 0.0000 52051.5625 -108459.2645 299.1410 -160510.8270 -108093.0129 298.3821 -140.8930 -109.3912 764276.1788 43.9144 43.2920 PRESSURE: 266360 106.961 -153.085 -43.5614 -82.2342 123.003 369.197 -30.379 175.048 186.824 GPRESSURE: 266360 167.76 -166.475 -52.9785 -106.902 152.936 296.183 -2.74501 157.702 176.403 PRESSAVG: 266360 -23.8968 12.5527 -31.6273 60.8547 -40.3016 71.5828 3.31683 -98.1149 -11.2276 GPRESSAVG: 266360 -22.5004 16.0317 -32.5539 69.1242 -38.036 71.9508 5.44469 -100.193 -13.1249 TIMING: 266360 CPU: 844.9, 0.00311905/step Wall: 844.9, 0.00311905/step, 0.202426 hours remaining, 239.171875 MB of memory in use. ENERGY: 266360 4061.7062 20592.9315 14732.9142 263.1127 -202890.0061 2853.0258 109.4648 0.0000 51884.6609 -108392.1900 298.1819 -160276.8509 -108035.0211 298.4798 138.9293 165.6995 764942.0890 -25.1420 -24.5538 PRESSURE: 266400 94.4865 219.503 -32.4402 275.259 145.652 276.471 -48.0184 124.585 366.871 GPRESSURE: 266400 69.142 135.411 -52.077 209.835 232.81 353.801 -2.75928 53.2287 386.016 PRESSAVG: 266400 62.5328 -14.3943 158.175 58.0377 101.944 114.823 156.551 -65.419 -14.9658 GPRESSAVG: 266400 65.1411 -21.291 158.344 53.4764 101.121 115.507 158.276 -50.0457 -17.9967 TIMING: 266400 CPU: 845.025, 0.00311821/step Wall: 845.025, 0.00311821/step, 0.202337 hours remaining, 239.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266400 4007.0409 20697.3727 14667.5548 266.0700 -203073.2391 3149.4148 111.1653 0.0000 51827.4898 -108347.1310 297.8533 -160174.6208 -107985.5461 298.5304 202.3364 229.3227 765087.1101 49.8369 49.4217 PRESSURE: 266440 -164.928 148.377 -84.4625 134.092 -58.1891 -99.3437 -116.438 -160.813 -128.836 GPRESSURE: 266440 -166.902 116.87 42.9892 166.645 -20.3875 14.8562 -65.1428 -29.7435 -97.1223 PRESSAVG: 266440 -64.4772 48.3705 73.8252 69.4181 35.167 160.646 47.0321 56.4896 21.6872 GPRESSAVG: 266440 -69.0304 57.4331 84.5105 71.4475 30.3089 161.547 30.5101 55.0841 33.1915 TIMING: 266440 CPU: 845.149, 0.00309328/step Wall: 845.149, 0.00309328/step, 0.200685 hours remaining, 239.171875 MB of memory in use. ENERGY: 266440 4014.8552 20412.1630 14761.5516 239.7653 -203071.9198 2924.8983 118.2148 0.0000 52304.5508 -108295.9208 300.5950 -160600.4716 -107943.2799 299.4088 -117.3179 -94.8038 766252.0639 -2.5410 -1.8433 PRESSURE: 266480 -12.8135 202.346 -113.074 104.336 -323.046 170.698 -122.443 139.468 -77.1953 GPRESSURE: 266480 36.013 77.4881 -38.8824 115.278 -283.955 105.419 -174.169 54.1794 -98.0418 PRESSAVG: 266480 12.8668 99.166 6.17482 40.5258 24.354 125.039 -1.50439 80.4508 12.8569 GPRESSAVG: 266480 12.7404 92.9354 -3.42792 36.3762 30.0588 124.941 8.65479 70.85 5.75206 TIMING: 266480 CPU: 845.273, 0.00311877/step Wall: 845.273, 0.00311877/step, 0.202304 hours remaining, 239.171875 MB of memory in use. ENERGY: 266480 4078.4397 20650.0891 14714.0093 234.2171 -203035.8531 3035.1251 114.3977 0.0000 51949.3874 -108260.1877 298.5538 -160209.5751 -107900.7859 299.6407 -137.6851 -115.3281 765826.1830 16.6925 16.1838 PRESSURE: 266520 -149.845 -39.6876 268.498 -166.718 -43.1324 35.0204 245.499 70.4382 -128.099 GPRESSURE: 266520 -81.8219 6.83837 169.81 -72.8175 -30.9955 88.1704 270.253 94.1149 -121.152 PRESSAVG: 266520 76.4673 83.1698 -17.1513 -34.5453 -120.844 48.2773 -38.3533 48.4403 40.0049 GPRESSAVG: 266520 69.2604 89.1412 -15.3102 -25.6435 -115.63 40.7648 -30.6521 52.315 43.8983 TIMING: 266520 CPU: 845.397, 0.00308884/step Wall: 845.397, 0.00308885/step, 0.200329 hours remaining, 239.171875 MB of memory in use. ENERGY: 266520 4010.2797 20483.9195 14701.1044 251.5671 -202582.3527 2749.1687 104.0476 0.0000 52013.7845 -108268.4812 298.9239 -160282.2657 -107898.2005 299.8708 -107.0258 -77.9898 766933.5905 -1.4573 -0.8237 PRESSURE: 266560 285.712 6.90423 -35.4227 -119.839 271.215 -195.749 -53.6781 -67.1558 588.167 GPRESSURE: 266560 271.134 48.1114 -18.5463 -85.4487 305.073 -242.228 -27.4717 -18.7649 654.853 PRESSAVG: 266560 -75.4018 65.3465 24.9712 -62.024 19.3498 -68.3394 -3.02814 16.3916 -99.1101 GPRESSAVG: 266560 -65.5255 54.2062 26.1332 -65.3872 12.2151 -57.7607 -1.9935 13.2291 -103.58 TIMING: 266560 CPU: 845.521, 0.00310745/step Wall: 845.521, 0.00310745/step, 0.201501 hours remaining, 239.171875 MB of memory in use. ENERGY: 266560 4013.1092 20541.2180 14675.5795 225.0708 -203021.1548 3089.1820 108.2976 0.0000 52037.5132 -108331.1845 299.0603 -160368.6977 -107975.4831 298.5823 381.6978 410.3535 766391.5263 -51.7207 -52.2967 PRESSURE: 266600 -37.3392 154.35 -303.603 114.136 189.793 32.6024 -302.563 100.142 34.7123 GPRESSURE: 266600 0.738686 115.671 -255.409 82.6515 142.358 102.285 -173.859 92.0935 125.473 PRESSAVG: 266600 -65.3576 71.2157 -38.676 -19.1053 -10.7303 -9.63979 -40.9951 96.0333 32.4397 GPRESSAVG: 266600 -69.6775 77.9808 -35.0776 -13.6392 -4.53999 -12.9735 -46.2515 100.331 31.4435 TIMING: 266600 CPU: 845.646, 0.00312468/step Wall: 845.646, 0.00312468/step, 0.202583 hours remaining, 239.171875 MB of memory in use. ENERGY: 266600 3931.5108 20690.7266 14670.7434 239.3539 -203024.7972 3062.7379 105.8788 0.0000 52095.6650 -108228.1808 299.3945 -160323.8458 -107866.4002 299.2617 62.3887 89.5231 766468.5797 -14.5494 -14.2580 PRESSURE: 266640 -212.234 85.4718 158.141 113.02 -270.401 -82.7054 204.577 -24.5321 -344.751 GPRESSURE: 266640 -284.428 -55.4643 183.607 105.274 -183.889 -58.2142 146.016 -64.4846 -272.359 PRESSAVG: 266640 -10.1259 38.6391 74.719 40.0718 -55.7792 -31.0764 92.5393 28.7519 -55.4584 GPRESSAVG: 266640 -6.26935 36.5979 69.4383 30.8905 -67.407 -27.5339 92.5953 30.0613 -47.8647 TIMING: 266640 CPU: 845.77, 0.00310735/step Wall: 845.77, 0.00310734/step, 0.201425 hours remaining, 239.171875 MB of memory in use. ENERGY: 266640 4009.0009 20459.4572 14714.4797 255.8652 -203153.7052 3173.2913 102.9055 0.0000 52138.4506 -108300.2547 299.6404 -160438.7053 -107927.0418 298.8845 -275.7954 -246.8922 766911.9131 -40.4545 -40.5137 PRESSURE: 266680 -171.647 42.007 123.958 94.8667 219.706 -273.339 222.286 -284.985 -103.549 GPRESSURE: 266680 -163.164 98.8109 55.2673 74.1592 262.291 -246.178 429.52 -161.961 -58.0193 PRESSAVG: 266680 77.5102 -1.46227 22.6288 37.2412 -17.7152 26.8489 94.1986 57.2697 56.5436 GPRESSAVG: 266680 68.6126 -5.74696 24.609 42.6209 -7.57602 25.5326 101.864 45.9856 54.8121 TIMING: 266680 CPU: 845.895, 0.00310306/step Wall: 845.895, 0.00310306/step, 0.201113 hours remaining, 239.171875 MB of memory in use. ENERGY: 266680 3935.6594 20509.5971 14727.5028 248.7389 -203177.5211 3239.4061 100.8372 0.0000 52205.0238 -108210.7558 300.0230 -160415.7796 -107846.5241 299.5392 -18.4969 13.7024 766044.9141 38.7796 38.6162 PRESSURE: 266720 -378.797 -179.478 -31.2196 -108.018 -195.388 231.214 58.1679 114.099 -308.344 GPRESSURE: 266720 -343.231 -250.227 -131.618 -25.1552 -151.597 242.036 119.208 16.4735 -312.081 PRESSAVG: 266720 -74.4415 -31.5257 -71.1449 37.6046 204.944 93.7233 23.7783 27.784 21.4958 GPRESSAVG: 266720 -71.8081 -25.1216 -78.7825 27.1896 205.464 99.9653 12.372 34.653 17.9865 TIMING: 266720 CPU: 846.02, 0.00314167/step Wall: 846.02, 0.00314167/step, 0.20358 hours remaining, 239.171875 MB of memory in use. ENERGY: 266720 4053.4746 20566.0867 14800.5263 242.6530 -202773.1035 2853.1375 119.4818 0.0000 51885.0766 -108252.6671 298.1842 -160137.7437 -107888.0286 298.9272 -294.1765 -268.9695 766008.3101 50.6661 50.5476 PRESSURE: 266760 623.256 -112.083 69.3097 -42.5889 494.219 -272.573 137.222 -366.324 404.736 GPRESSURE: 266760 636.991 -75.5337 26.1529 -27.1813 480.829 -307.048 31.7678 -227.776 478.194 PRESSAVG: 266760 -107.208 -87.1509 -33.6069 -23.8532 114.769 131.27 47.4717 14.7051 -60.1004 GPRESSAVG: 266760 -104.805 -79.5596 -32.2772 -17.6717 111.525 123.903 48.7635 24.8801 -61.0403 TIMING: 266760 CPU: 846.145, 0.00311848/step Wall: 846.145, 0.00311848/step, 0.202043 hours remaining, 239.171875 MB of memory in use. ENERGY: 266760 3963.3037 20580.2127 14785.4755 231.9217 -203516.9259 3475.0580 112.6061 0.0000 52047.8117 -108320.5364 299.1195 -160368.3482 -107952.9995 299.0987 507.4035 532.0050 764252.1315 -17.5131 -18.1066 PRESSURE: 266800 268.628 -185.028 -173.651 -120.145 -31.4149 182.076 -104.231 159.864 254.095 GPRESSURE: 266800 307.161 -240.364 -224.509 -10.1164 16.7189 229.973 -39.8487 205.617 288.335 PRESSAVG: 266800 139.953 -115.243 -83.0556 -46.4958 -80.4279 159.651 -12.1678 90.3119 -8.36985 GPRESSAVG: 266800 143.868 -122.023 -76.5709 -51.6007 -84.3887 165.027 -9.8792 76.7824 -6.04606 TIMING: 266800 CPU: 846.269, 0.00309753/step Wall: 846.269, 0.00309753/step, 0.200651 hours remaining, 239.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266800 3937.8076 20575.1830 14761.1722 260.7084 -202944.0694 3050.6716 113.9803 0.0000 51880.1753 -108364.3711 298.1561 -160244.5464 -108009.5780 298.8216 163.7694 204.0718 765240.2760 17.0519 17.8112 PRESSURE: 266840 -16.239 -88.6412 -79.8997 -57.4577 93.6614 5.57179 -85.5892 82.3524 -431.549 GPRESSURE: 266840 -46.0432 -10.2754 -51.0447 -5.13014 139.881 -43.8632 -58.7954 58.2017 -386.414 PRESSAVG: 266840 -30.421 -101.66 57.571 -51.4536 46.0879 -11.812 100.93 31.1153 36.5302 GPRESSAVG: 266840 -30.4762 -96.428 60.7454 -47.361 47.9378 -13.0605 99.8188 30.0596 33.466 TIMING: 266840 CPU: 846.394, 0.00313384/step Wall: 846.394, 0.00313384/step, 0.202968 hours remaining, 239.171875 MB of memory in use. ENERGY: 266840 4015.1893 20602.7660 14648.9841 224.3326 -203420.3485 3318.5223 116.0917 0.0000 52270.9374 -108223.5251 300.4018 -160494.4625 -107863.6558 299.6467 -118.0421 -97.5254 764923.5761 17.3990 16.9758 PRESSURE: 266880 -121.501 -49.8025 -76.9431 -41.2211 -222.74 -255.277 -112.534 -147.909 239.948 GPRESSURE: 266880 -77.6468 -43.5741 -29.0449 -12.2915 -175.259 -206.252 -186.177 -86.2477 242.184 PRESSAVG: 266880 -15.4589 48.6689 18.6364 68.0089 -5.79219 -49.6144 -14.5297 41.8357 21.0469 GPRESSAVG: 266880 -14.5806 46.9891 23.797 63.6852 -6.19395 -57.7127 -19.2951 52.0212 20.9956 TIMING: 266880 CPU: 846.519, 0.00312803/step Wall: 846.519, 0.00312803/step, 0.202557 hours remaining, 239.171875 MB of memory in use. ENERGY: 266880 4040.0192 20455.8407 14735.9230 250.3571 -203228.7434 3120.6374 115.2353 0.0000 52373.5927 -108137.1379 300.9918 -160510.7306 -107767.0537 300.3631 -34.7642 -3.5740 764422.0428 -0.0681 0.0737 PRESSURE: 266920 267.152 -68.6026 115.42 -81.3575 359.369 -139.56 66.3018 -49.4033 -382.858 GPRESSURE: 266920 270.255 -54.5008 91.3059 -39.3103 308.023 -175.193 -47.6733 103.093 -275.471 PRESSAVG: 266920 79.9429 -24.1919 8.94901 -31.5878 10.8017 6.13067 -37.1846 111.197 -63.1184 GPRESSAVG: 266920 81.115 -33.954 7.00671 -23.7115 5.29577 4.24349 -29.1055 115.58 -59.2258 TIMING: 266920 CPU: 846.643, 0.00310358/step Wall: 846.643, 0.00310358/step, 0.20094 hours remaining, 239.171875 MB of memory in use. ENERGY: 266920 4000.8074 20597.5718 14735.7688 262.1235 -203153.3212 3158.4312 119.3289 0.0000 52184.7435 -108094.5460 299.9064 -160279.2895 -107733.5649 300.2223 81.2208 100.9356 765199.7215 9.2087 9.0616 PRESSURE: 266960 -171.523 -30.0321 181.006 -30.0085 -225.259 -49.3294 183.942 -14.3639 199.927 GPRESSURE: 266960 -148.636 -152.541 114.116 -61.6824 -167.084 -38.4826 269.176 -5.42713 207.378 PRESSAVG: 266960 75.1178 -14.3789 95.8112 -12.6973 -38.1747 -84.4779 75.1835 -21.6124 18.6324 GPRESSAVG: 266960 70.6167 -9.86036 91.2413 -19.4544 -29.5642 -85.8603 79.7434 -30.2589 13.468 TIMING: 266960 CPU: 846.768, 0.00311095/step Wall: 846.768, 0.00311095/step, 0.201382 hours remaining, 239.171875 MB of memory in use. ENERGY: 266960 3979.6714 20478.6511 14693.8111 258.7959 -202622.0289 2792.9113 108.0567 0.0000 52209.6081 -108100.5233 300.0493 -160310.1314 -107729.1720 299.4175 -65.6182 -36.1141 766689.0215 18.5252 18.1735 PRESSURE: 267000 -456.229 -40.7208 47.8908 -18.4665 65.747 67.1446 76.0357 96.0465 60.9423 GPRESSURE: 267000 -431.62 -73.417 51.1159 -45.1673 109.354 79.7787 103.457 74.5572 68.4728 PRESSAVG: 267000 17.9145 -68.8599 64.8225 -54.7672 -86.7216 -51.449 83.592 -16.8122 9.98451 GPRESSAVG: 267000 13.6365 -69.9934 66.3938 -52.7452 -81.3746 -44.7487 68.6674 -10.3335 9.06291 TIMING: 267000 CPU: 846.895, 0.00317966/step Wall: 846.895, 0.00317966/step, 0.205795 hours remaining, 239.171875 MB of memory in use. ENERGY: 267000 3945.4009 20400.0138 14762.7643 236.9059 -203144.9781 3214.0218 118.0805 0.0000 52349.0535 -108118.7373 300.8507 -160467.7908 -107738.2778 299.1648 -109.8464 -84.5977 766672.4597 -19.6075 -19.5584 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 -8.79683 86.3377 88.0915 74.1626 -44.6157 253.124 135.903 190.069 -48.9723 GPRESSURE: 267040 -40.274 40.4942 28.4497 81.4847 63.6169 201.522 102.739 258.391 -53.3971 PRESSAVG: 267040 30.7962 -68.8415 31.4543 -76.7554 -36.3411 106.143 65.7626 77.2942 -8.63879 GPRESSAVG: 267040 37.923 -61.4267 31.1884 -84.9545 -44.5926 98.0553 78.0998 79.5131 -6.95019 TIMING: 267040 CPU: 847.084, 0.00472548/step Wall: 847.084, 0.00472548/step, 0.305791 hours remaining, 239.171875 MB of memory in use. ENERGY: 267040 4017.2500 20508.8276 14783.3929 244.8259 -203235.5779 3260.6038 126.6329 0.0000 52143.2571 -108150.7876 299.6680 -160294.0447 -107785.0176 299.6783 -34.1283 -10.0181 766642.3682 -4.7279 -4.5399 PRESSURE: 267080 -78.4662 -179.686 41.7896 -165.176 -67.6459 -163.454 3.8293 -190.769 -324.387 GPRESSURE: 267080 -44.1876 -213.488 36.579 -165.37 -42.5379 -241.678 175.011 -139.365 -324.915 PRESSAVG: 267080 -41.419 -58.9506 24.6765 -44.3074 28.081 43.4071 33.7613 -0.899155 9.87601 GPRESSAVG: 267080 -45.1003 -62.9854 28.6216 -43.0813 30.8145 49.3346 19.0624 -5.43366 11.0828 TIMING: 267080 CPU: 847.208, 0.00310178/step Wall: 847.208, 0.00310178/step, 0.200685 hours remaining, 239.171875 MB of memory in use. ENERGY: 267080 4017.3843 20412.6438 14800.4808 259.0453 -203097.7036 3074.7055 115.4744 0.0000 52261.3700 -108156.5995 300.3468 -160417.9696 -107787.1065 299.8297 -156.8329 -137.2136 765918.5589 -1.1540 -1.0676 PRESSURE: 267120 -298.318 84.788 201.708 108.766 -185.076 80.0217 149.014 20.6903 -95.9603 GPRESSURE: 267120 -312.16 157.149 204.164 179.638 -155.171 148.845 32.712 4.88124 -29.641 PRESSAVG: 267120 -70.2198 -9.76566 119.776 2.50204 29.602 117.458 69.2339 71.4842 32.731 GPRESSAVG: 267120 -68.8898 -5.74377 107.468 9.40647 29.492 111.305 76.3015 63.0461 30.5782 TIMING: 267120 CPU: 847.334, 0.00313358/step Wall: 847.334, 0.00313358/step, 0.202708 hours remaining, 239.171875 MB of memory in use. ENERGY: 267120 3996.5182 20535.1810 14753.9863 254.2079 -202656.4379 2776.2852 120.3733 0.0000 52072.7436 -108147.1424 299.2628 -160219.8861 -107787.7679 299.3361 -193.1180 -165.6573 767540.8359 -2.6289 -2.9399 PRESSURE: 267160 304.835 -41.6345 188.253 -12.0365 75.6245 -58.3787 140.91 -165.898 117.693 GPRESSURE: 267160 424.123 -110.444 204.983 13.1201 90.9689 -153.611 34.9583 -49.1152 45.9763 PRESSAVG: 267160 -38.4595 -13.3587 57.8544 20.4633 3.78213 57.2475 14.5969 -33.1 5.38767 GPRESSAVG: 267160 -33.4908 -18.9921 64.3662 26.9777 -1.17999 67.455 12.6876 -32.7545 6.95818 TIMING: 267160 CPU: 847.459, 0.00312917/step Wall: 847.459, 0.00312917/step, 0.202388 hours remaining, 239.171875 MB of memory in use. ENERGY: 267160 3976.8163 20425.3532 14764.6245 240.5157 -203333.1510 3315.2095 116.4262 0.0000 52413.5308 -108080.6747 301.2213 -160494.2056 -107709.2440 299.8264 166.0509 187.0228 765496.4867 -9.7632 -9.2375 PRESSURE: 267200 -30.6898 77.2157 0.754582 48.7768 -141.662 155.307 39.645 141.105 227.054 GPRESSURE: 267200 -118.506 104.924 27.8191 6.92952 -35.6238 105.958 186.513 211.242 282.665 PRESSAVG: 267200 -99.0234 32.8311 30.5435 26.7652 37.1418 93.2313 9.66147 32.7923 15.6517 GPRESSAVG: 267200 -105.37 27.704 32.207 25.1255 38.7379 89.3052 9.19018 37.4716 18.7216 TIMING: 267200 CPU: 847.583, 0.00311476/step Wall: 847.583, 0.00311476/step, 0.201421 hours remaining, 239.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 267200 4063.1178 20532.8086 14678.0805 230.4393 -202836.4881 2943.2682 113.8331 0.0000 52188.4214 -108086.5192 299.9276 -160274.9406 -107725.0117 300.0787 18.2339 42.8450 765954.6322 -15.4100 -15.9702 PRESSURE: 267240 -306.757 -119.25 -140.283 -148.596 -47.3211 -207.193 -61.9304 -155.66 2.90213 GPRESSURE: 267240 -172.076 -27.9968 -179.734 -100.658 -38.4309 -198.98 -92.1123 -212.005 -73.7634 PRESSAVG: 267240 -6.53526 19.4173 -32.5346 -5.38543 -13.2735 -65.3976 35.638 -43.3433 68.3476 GPRESSAVG: 267240 -6.325 27.9317 -32.4898 -11.0142 -10.3839 -71.7724 44.7282 -37.9697 64.61 TIMING: 267240 CPU: 847.708, 0.00311528/step Wall: 847.708, 0.00311527/step, 0.20142 hours remaining, 239.171875 MB of memory in use. ENERGY: 267240 4054.2930 20621.8389 14771.8260 255.1643 -203022.9658 2915.6907 115.9821 0.0000 52153.5824 -108134.5884 299.7274 -160288.1707 -107783.9586 299.2595 -117.0586 -94.7566 766119.3854 16.1796 15.9670 PRESSURE: 267280 203.507 -17.98 -414.588 -36 -159.685 20.1809 -372.08 130.142 -154.02 GPRESSURE: 267280 232.832 -31.9128 -398.73 -167.459 -159.23 -44.3317 -251.008 104.849 -101.461 PRESSAVG: 267280 -46.297 6.11747 -86.7476 -19.4556 95.9745 41.2801 -19.0131 128.88 56.7882 GPRESSAVG: 267280 -39.7107 0.909843 -92.6847 -17.4859 88.9703 60.1366 -24.9662 113.921 57.4914 TIMING: 267280 CPU: 847.832, 0.00310904/step Wall: 847.832, 0.00310904/step, 0.200982 hours remaining, 239.171875 MB of memory in use. ENERGY: 267280 3937.2244 20525.2664 14693.9952 237.4527 -203309.9363 3365.9912 127.0479 0.0000 52118.0844 -108304.8741 299.5233 -160422.9585 -107933.3942 299.1498 -36.7325 -9.2863 767649.6708 35.4886 35.5836 PRESSURE: 267320 68.5359 123.08 293.832 117.054 138.087 -349.316 275.948 -224.507 353.552 GPRESSURE: 267320 85.0265 14.4024 221.204 100.876 144.829 -288.622 369.27 -86.8188 382.812 PRESSAVG: 267320 -18.5616 -21.1119 84.1635 -30.4003 -25.3121 -97.4738 87.8386 12.7985 -18.8141 GPRESSAVG: 267320 -27.2205 -20.309 92.0002 -35.2129 -19.5295 -108.428 84.2873 23.9836 -17.1259 TIMING: 267320 CPU: 847.957, 0.00311484/step Wall: 847.957, 0.00311484/step, 0.201323 hours remaining, 239.171875 MB of memory in use. ENERGY: 267320 4032.4044 20541.6931 14648.2979 236.9803 -203122.1139 3314.7074 117.1363 0.0000 51998.0686 -108232.8258 298.8336 -160230.8944 -107870.7452 299.0283 186.7249 204.2225 767381.8543 -20.8959 -21.2920 PRESSURE: 267360 -592.907 -6.17967 70.3743 -12.3217 -10.4163 214.863 26.5449 288.28 17.8151 GPRESSURE: 267360 -506.173 8.91637 20.9951 39.3774 5.11292 39.7664 81.5067 317.399 5.98353 PRESSAVG: 267360 -50.688 -8.02182 97.468 -20.4959 115.207 -99.1277 67.1446 7.8664 -12.5306 GPRESSAVG: 267360 -40.9265 -5.56684 96.217 -17.8345 107.381 -99.3478 74.6798 -0.615748 -13.5837 TIMING: 267360 CPU: 848.08, 0.00307627/step Wall: 848.08, 0.00307627/step, 0.198796 hours remaining, 239.171875 MB of memory in use. ENERGY: 267360 3964.3456 20514.8575 14738.2203 241.6753 -203058.2577 2950.7820 115.6836 0.0000 52136.6586 -108396.0348 299.6301 -160532.6934 -108033.3653 299.4176 -195.1695 -165.0255 767547.6007 17.3296 17.6236 PRESSURE: 267400 24.4645 -117.818 24.6832 -89.0454 -75.4309 -207.8 -35.4311 -225.307 69.54 GPRESSURE: 267400 -60.9555 -117.777 43.1409 -102.204 92.8137 -178.593 10.8593 -175.316 59.5642 PRESSAVG: 267400 -91.5835 -24.3972 109.528 -7.88083 106.244 -20.7938 49.0881 5.22426 -119.398 GPRESSAVG: 267400 -108.465 -22.8351 106.726 -8.62189 116.962 -23.1186 45.3543 19.1658 -114.387 TIMING: 267400 CPU: 848.204, 0.00310178/step Wall: 848.204, 0.00310178/step, 0.20041 hours remaining, 239.171875 MB of memory in use. ENERGY: 267400 4029.5152 20508.6042 14675.9715 260.2418 -202897.0862 2965.0128 114.6630 0.0000 51855.4857 -108487.5919 298.0142 -160343.0776 -108116.2489 298.3658 6.1912 30.4741 767019.0779 -34.9125 -35.2969 PRESSURE: 267440 -226.196 -284.567 -147.26 -203.99 150.695 -19.9071 -171.308 -114.986 -156.219 GPRESSURE: 267440 -97.0446 -84.0513 -51.2841 -128.328 126.074 -75.9987 -318.252 -100.424 -170.77 PRESSAVG: 267440 -1.33224 -171.025 23.1623 -110.179 144.186 76.328 -25.9699 6.20632 81.9552 GPRESSAVG: 267440 13.3741 -166.236 23.5972 -108.393 133.544 72.6125 -28.3899 -4.46226 79.2922 TIMING: 267440 CPU: 848.328, 0.00309636/step Wall: 848.328, 0.00309636/step, 0.200025 hours remaining, 239.171875 MB of memory in use. ENERGY: 267440 3996.1351 20433.2503 14756.4912 233.9518 -203358.7279 3278.3807 109.2123 0.0000 52085.7277 -108465.5789 299.3374 -160551.3066 -108105.4066 298.5339 -77.2399 -47.2467 766999.2970 74.9362 75.4034 PRESSURE: 267480 38.3338 -169.482 -28.0942 -109.983 43.9139 -40.6156 13.7478 -154.855 112.095 GPRESSURE: 267480 13.7379 -217.623 16.6175 -102.861 114.101 25.1599 -4.918 -40.3064 148.824 PRESSAVG: 267480 21.5303 -68.7818 16.6957 1.42089 -92.6079 90.7319 20.837 -5.27984 4.75624 GPRESSAVG: 267480 14.9372 -79.1533 16.4003 10.0703 -88.5967 92.8284 27.6422 -6.10848 7.39593 TIMING: 267480 CPU: 848.452, 0.00310463/step Wall: 848.452, 0.00310463/step, 0.200524 hours remaining, 239.171875 MB of memory in use. ENERGY: 267480 3902.5655 20533.0066 14724.9739 258.0244 -203361.7278 3302.0953 121.4940 0.0000 52137.4106 -108382.1574 299.6344 -160519.5680 -108023.7001 298.9999 64.7808 92.2209 766624.2955 -22.1071 -22.0878 PRESSURE: 267520 -186.064 -276.826 -148.342 -237.682 -27.0475 13.669 -102.957 -41.9605 -247.718 GPRESSURE: 267520 -107.5 -209.766 -155.546 -66.1297 11.8316 42.9616 -3.6832 -128.083 -293.699 PRESSAVG: 267520 77.6382 -161.387 -31.876 -111.004 21.5122 9.24479 22.1156 -84.0401 -107.867 GPRESSAVG: 267520 80.7287 -160.859 -28.3441 -121.892 22.9065 0.972272 10.871 -74.698 -110.025 TIMING: 267520 CPU: 848.575, 0.00307774/step Wall: 848.575, 0.00307774/step, 0.198753 hours remaining, 239.171875 MB of memory in use. ENERGY: 267520 4042.5943 20508.2170 14703.8213 245.1757 -203426.0118 3264.4808 118.1522 0.0000 52124.5470 -108419.0235 299.5605 -160543.5706 -108056.7292 299.6395 -153.6099 -129.7890 766659.4058 -2.9055 -2.1299 PRESSURE: 267560 -97.1695 162.489 126.069 177.46 -203.442 -186.45 183.653 -176.823 -521.892 GPRESSURE: 267560 -70.1531 73.145 145.461 157.672 -273.134 -182.494 110.14 -180.672 -383.008 PRESSAVG: 267560 -61.3484 14.5445 -111.48 38.6416 -25.6639 5.72834 -67.5526 -20.4382 -21.0929 GPRESSAVG: 267560 -57.5947 17.7674 -121.228 50.9755 -27.8509 13.1494 -59.2952 -33.3828 -22.1351 TIMING: 267560 CPU: 848.699, 0.0030994/step Wall: 848.699, 0.00309939/step, 0.200117 hours remaining, 239.171875 MB of memory in use. ENERGY: 267560 3989.6152 20548.6714 14709.9689 227.4391 -202795.4720 2805.2063 117.2810 0.0000 51875.4357 -108521.8543 298.1288 -160397.2900 -108162.1722 299.0576 -274.1679 -242.0982 767577.7805 -36.0351 -35.8602 PRESSURE: 267600 -119.889 10.639 -151.844 10.3406 -357.898 -50.4974 -115.273 -12.3095 78.1699 GPRESSURE: 267600 -16.2725 59.658 -95.3355 68.2519 -306.262 -129.131 -37.8042 13.6132 -6.11829 PRESSAVG: 267600 57.4061 0.281068 -98.1213 1.5432 -79.9199 -19.4312 -47.8353 6.14277 -42.1732 GPRESSAVG: 267600 55.3644 6.08805 -87.9467 -5.45018 -73.9699 -18.184 -44.0935 6.42899 -45.6064 TIMING: 267600 CPU: 848.823, 0.00309421/step Wall: 848.823, 0.00309421/step, 0.199749 hours remaining, 239.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 267600 4011.5519 20567.5405 14743.4497 224.9798 -202976.3306 2866.1379 112.4747 0.0000 51824.6601 -108625.5361 297.8370 -160450.1962 -108278.4980 298.7573 -133.2057 -109.5509 767350.8349 -21.5624 -21.4040 PRESSURE: 267640 -112.976 155.642 -131.979 140.964 127.522 -236.065 -104.687 -115.281 30.5899 GPRESSURE: 267640 -52.9782 128.566 -137.259 135.775 100.564 -113.983 25.5763 -150.047 59.8233 PRESSAVG: 267640 -11.141 111.34 -52.5949 104.479 180.753 -18.4066 -22.4977 64.9317 -27.5685 GPRESSAVG: 267640 -16.6441 102.291 -54.349 107.849 180.875 -17.9771 -31.0017 74.5076 -22.648 TIMING: 267640 CPU: 848.947, 0.00310893/step Wall: 848.947, 0.00310893/step, 0.200664 hours remaining, 239.171875 MB of memory in use. ENERGY: 267640 4068.7444 20500.3760 14782.4431 254.5202 -203447.7015 3257.3740 112.7943 0.0000 51918.8711 -108552.5785 298.3785 -160471.4496 -108188.1512 298.5134 15.0453 35.8031 765746.8907 47.3477 47.1942 PRESSURE: 267680 -268.828 -131.629 -212.674 -168.544 129.209 52.1424 -208.772 232.241 -20.9551 GPRESSURE: 267680 -271.756 -37.907 -204.939 -173.988 215.748 -14.527 -83.6026 209.822 -42.8962 PRESSAVG: 267680 -43.2694 18.9062 -57.4668 0.178499 -0.856478 -43.2685 -41.6754 110.633 -80.7911 GPRESSAVG: 267680 -37.7698 24.6757 -64.3336 -1.27497 -4.9758 -39.4501 -28.6692 98.2304 -82.1648 TIMING: 267680 CPU: 849.071, 0.00310098/step Wall: 849.071, 0.00310098/step, 0.200116 hours remaining, 239.171875 MB of memory in use. ENERGY: 267680 4077.2410 20436.0993 14775.5106 232.8900 -203188.5019 3058.9634 113.9357 0.0000 51961.8282 -108532.0338 298.6253 -160493.8620 -108161.7701 298.3438 -53.5246 -32.9681 767379.7762 -41.6390 -41.6368 PRESSURE: 267720 -77.2873 99.4126 64.5695 8.81678 76.717 21.6988 6.56892 183.792 -134.26 GPRESSURE: 267720 -77.9507 97.9702 21.1802 -109.126 70.6151 -25.3537 -37.4744 133.729 -44.8036 PRESSAVG: 267720 20.7324 57.9389 80.9145 -13.4968 2.82826 -92.2395 56.1607 97.2471 30.6048 GPRESSAVG: 267720 19.1472 48.5165 77.8039 -6.03606 0.868767 -98.0066 41.8629 106.719 33.3537 TIMING: 267720 CPU: 849.196, 0.00311482/step Wall: 849.196, 0.00311482/step, 0.200975 hours remaining, 239.171875 MB of memory in use. ENERGY: 267720 4085.0533 20523.2152 14660.7081 253.0020 -203185.7683 3211.4553 117.6009 0.0000 51778.9398 -108555.7938 297.5743 -160334.7336 -108200.1225 298.6231 -44.9434 -17.3797 767151.0675 18.0552 17.7899 PRESSURE: 267760 -351.823 -148.475 221.435 -229.067 -136.749 34.5162 109.484 49.9412 -53.3561 GPRESSURE: 267760 -339.189 -209.145 327.907 -233.76 -75.1576 72.72 125.716 -73.1431 -55.5398 PRESSAVG: 267760 27.6673 58.3099 141.371 -37.7521 50.9422 -16.4401 45.1304 70.5495 -29.444 GPRESSAVG: 267760 24.166 64.7832 151.898 -47.4851 56.1891 -19.666 48.8233 68.8394 -30.2377 TIMING: 267760 CPU: 849.321, 0.00313531/step Wall: 849.321, 0.00313531/step, 0.202262 hours remaining, 239.171875 MB of memory in use. ENERGY: 267760 4053.1198 20516.9276 14687.5271 240.1273 -202721.0842 2730.3616 117.6301 0.0000 51863.0458 -108512.3449 298.0576 -160375.3906 -108152.0214 298.9053 -180.6426 -156.6289 767400.6409 16.3885 16.7058 PRESSURE: 267800 -179.606 -165.402 70.0121 -199.105 261.289 188.371 -42.9557 72.6474 66.8662 GPRESSURE: 267800 -104.823 -206.54 -25.2378 -202.365 242.75 205.108 88.2686 11.4518 74.695 PRESSAVG: 267800 2.84035 10.6642 116.222 -41.773 -19.157 -9.95661 4.07958 -71.69 30.8617 GPRESSAVG: 267800 3.42116 11.0173 118.571 -39.3737 -20.6816 -6.69215 6.63436 -64.9309 32.8405 TIMING: 267800 CPU: 849.445, 0.00310096/step Wall: 849.445, 0.00310096/step, 0.200012 hours remaining, 239.171875 MB of memory in use. ENERGY: 267800 4034.1248 20586.0633 14702.4160 234.4553 -203098.3783 3167.5500 115.2698 0.0000 51766.4508 -108492.0483 297.5025 -160258.4991 -108127.7323 298.2432 49.5161 70.8740 765980.4673 4.8483 5.1934 PRESSURE: 267840 40.756 -24.3207 -3.6939 -21.7478 115.655 -63.8017 -118.577 -205.158 -98.6321 GPRESSURE: 267840 61.2931 -110.286 -8.61542 40.9749 118.848 -14.653 -100.14 -216.109 -48.7 PRESSAVG: 267840 106.445 -22.1163 130.233 -34.8231 -59.9793 0.477337 4.01241 -137.393 75.3347 GPRESSAVG: 267840 109.54 -24.6441 134.815 -42.3528 -59.8851 1.50488 -9.53587 -137.239 74.0325 TIMING: 267840 CPU: 849.569, 0.00309417/step Wall: 849.569, 0.00309417/step, 0.199539 hours remaining, 239.171875 MB of memory in use. ENERGY: 267840 3968.2830 20423.8118 14704.9221 263.6418 -203103.4416 3265.0080 119.8944 0.0000 51782.5571 -108575.3234 297.5951 -160357.8805 -108213.9241 297.9882 19.2597 43.8137 766353.2988 40.6002 41.2291 PRESSURE: 267880 10.6209 -278.253 275.686 -244.296 -86.5511 245.484 254.097 155.293 -31.8002 GPRESSURE: 267880 -29.1316 -212.075 233.822 -105.78 39.3052 150.395 64.8641 183.831 -59.2974 PRESSAVG: 267880 13.9719 -128.727 232.55 -110.466 -37.5101 77.6058 165.974 -46.2122 -62.0176 GPRESSAVG: 267880 12.0342 -120.583 221.004 -106.092 -35.5568 82.4727 174.616 -43.8482 -62.5689 TIMING: 267880 CPU: 849.693, 0.00308802/step Wall: 849.693, 0.00308802/step, 0.199108 hours remaining, 239.171875 MB of memory in use. ENERGY: 267880 4029.1916 20385.1351 14755.8295 259.7436 -202940.7481 3012.1169 116.7711 0.0000 51938.2017 -108443.7587 298.4896 -160381.9603 -108077.8203 298.1935 -35.9101 -16.3746 766944.0743 -28.5186 -28.6971 PRESSURE: 267920 242.933 111.846 65.6944 197.865 130.596 -145.736 65.3213 -206.578 -6.45465 GPRESSURE: 267920 291.629 37.975 119.466 103.167 66.6632 -0.466298 87.0766 -252.17 68.6122 PRESSAVG: 267920 115.13 -39.2359 13.3294 22.521 -8.08758 148.733 2.77859 78.9269 24.4587 GPRESSAVG: 267920 115.12 -51.9256 21.0162 19.0121 -7.26551 142.154 10.2521 67.4095 22.6202 TIMING: 267920 CPU: 849.817, 0.00310211/step Wall: 849.817, 0.00310211/step, 0.199983 hours remaining, 239.171875 MB of memory in use. ENERGY: 267920 4047.9351 20169.9249 14761.9243 263.1401 -203446.9845 3409.6622 121.3678 0.0000 52179.7599 -108493.2702 299.8778 -160673.0301 -108134.7239 299.1091 122.3582 142.3015 765565.3117 43.8337 43.4916 PRESSURE: 267960 -75.0179 7.66826 -186.441 97.4901 -208.171 177.817 -115.356 128.574 93.8687 GPRESSURE: 267960 48.206 -32.7965 -285.8 111.702 -161.222 200.533 -84.9812 71.9245 15.2376 PRESSAVG: 267960 60.1746 -84.698 57.5062 6.84092 -91.6084 -50.5998 89.4195 -105.382 -27.1967 GPRESSAVG: 267960 63.0976 -72.9717 58.9807 10.2783 -96.636 -39.9046 74.2531 -103.8 -24.4926 TIMING: 267960 CPU: 849.941, 0.00309757/step Wall: 849.941, 0.00309757/step, 0.199656 hours remaining, 239.171875 MB of memory in use. ENERGY: 267960 3969.9337 20631.6764 14748.2091 259.5561 -203256.1248 3258.2765 116.4110 0.0000 51863.0579 -108409.0040 298.0577 -160272.0619 -108050.3717 298.9486 -63.1067 -32.5927 765354.3279 -19.5435 -19.3437 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 268000 WRITING COORDINATES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART COORDINATES PRESSURE: 268000 -257.504 -107.66 -60.8001 -41.7093 -41.8343 -41.6707 59.065 15.4232 112.72 GPRESSURE: 268000 -306.624 -84.4962 -41.0058 1.50885 26.8819 -91.608 123.19 71.9093 148.491 PRESSAVG: 268000 71.1685 -47.1047 -95.2592 30.3556 -35.6329 -30.6441 5.64412 -28.8952 55.6872 GPRESSAVG: 268000 67.8977 -56.3523 -103.868 29.8029 -31.3868 -36.7425 17.2614 -22.6247 55.446 TIMING: 268000 CPU: 850.183, 0.00606972/step Wall: 850.183, 0.00606972/step, 0.39116 hours remaining, 239.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268000 3862.9926 20518.3108 14747.2395 248.3452 -202786.7979 2760.1102 108.5830 0.0000 52237.2337 -108303.9831 300.2081 -160541.2167 -107928.2973 298.8451 -62.2059 -43.7501 766633.8887 30.4076 30.6523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 268000 WRITING VELOCITIES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 268040 -143.866 49.3544 73.1133 79.0942 237.462 -194.199 164.607 -65.1136 -66.0299 GPRESSURE: 268040 -51.0444 165.87 112.175 160.516 223.701 -220.472 153.419 -32.1839 -57.0061 PRESSAVG: 268040 -62.9015 -39.1772 -81.0347 8.4187 40.0908 -209.014 28.6783 -100.198 -23.1401 GPRESSAVG: 268040 -58.7847 -27.017 -71.4607 9.62534 34.5043 -208.856 27.6161 -105.132 -23.0259 TIMING: 268040 CPU: 850.351, 0.00420059/step Wall: 850.351, 0.00420058/step, 0.270657 hours remaining, 239.171875 MB of memory in use. ENERGY: 268040 3938.8929 20577.5936 14721.7609 241.3089 -202892.8901 3016.6090 123.1104 0.0000 52002.1156 -108271.4989 298.8569 -160273.6145 -107913.5229 299.3623 9.1889 38.5502 765356.3284 -15.3169 -15.7687 PRESSURE: 268080 446.366 -75.8092 -179.899 -129.598 -28.4708 -43.3464 -133.45 38.1287 115.193 GPRESSURE: 268080 361.496 14.2042 -202.76 -149.524 24.1703 8.69082 -151.202 -64.2409 220.568 PRESSAVG: 268080 76.0319 1.09887 -82.0089 -12.9867 -42.6727 -126.517 -8.36965 -17.441 -1.83655 GPRESSAVG: 268080 70.4225 -3.63152 -88.7727 -13.3106 -37.2255 -123.97 -5.84952 -19.0533 -2.75402 TIMING: 268080 CPU: 850.477, 0.00315263/step Wall: 850.477, 0.00315264/step, 0.2031 hours remaining, 239.171875 MB of memory in use. ENERGY: 268080 4001.9522 20459.5523 14741.3000 255.6456 -203117.0450 2955.9345 126.9223 0.0000 52348.2778 -108227.4603 300.8463 -160575.7381 -107859.4516 299.6849 177.6961 202.0783 764998.2144 10.5075 10.1477 PRESSURE: 268120 -87.4467 161.032 -13.1261 57.6034 -252.39 128.186 25.8444 192.919 -43.2521 GPRESSURE: 268120 -62.8452 176.768 84.5714 50.2507 -248.268 27.523 64.4751 150.849 7.69656 PRESSAVG: 268120 -22.6288 136.044 -109.745 53.5415 -99.8565 -8.63765 -66.1941 67.1925 -7.7626 GPRESSAVG: 268120 -17.4399 135.789 -102.884 55.1484 -109.614 -11.3111 -63.9339 63.245 -3.72965 TIMING: 268120 CPU: 850.601, 0.00308933/step Wall: 850.601, 0.00308933/step, 0.198987 hours remaining, 239.171875 MB of memory in use. ENERGY: 268120 3954.2844 20706.4257 14774.6574 261.5189 -202855.1372 2739.3332 109.9692 0.0000 52085.1229 -108223.8255 299.3339 -160308.9484 -107872.6684 299.8639 -127.6963 -101.1389 765167.0736 -43.4160 -43.5946 PRESSURE: 268160 76.609 39.8892 -39.0157 -19.9898 -15.9562 55.0269 -23.7099 81.5476 -177.692 GPRESSURE: 268160 19.7303 9.49999 -164.114 -3.45109 87.0258 83.7234 -29.9223 -6.11807 -158.236 PRESSAVG: 268160 72.8834 57.9344 -17.3673 -35.0377 -48.2031 -127.525 11.2838 -84.8951 0.8551 GPRESSAVG: 268160 67.8546 47.3032 -26.6561 -36.2184 -39.1757 -124.476 6.77109 -82.1461 -3.76534 TIMING: 268160 CPU: 850.725, 0.00310001/step Wall: 850.725, 0.00310001/step, 0.199641 hours remaining, 239.171875 MB of memory in use. ENERGY: 268160 3992.8507 20586.5579 14680.1533 240.2171 -202896.5634 3095.5484 106.4520 0.0000 51922.1024 -108272.6816 298.3970 -160194.7840 -107911.3740 299.7479 -39.0131 -17.1601 765116.8518 8.5118 8.3045 PRESSURE: 268200 -363.712 -27.0025 0.651736 -58.971 -176.858 -75.2099 12.2244 -69.2005 267.721 GPRESSURE: 268200 -274.112 -134.835 78.8716 87.7915 -227.128 -135.988 -4.13571 -13.0251 302.458 PRESSAVG: 268200 -59.3478 84.1255 -67.1159 44.9993 -87.1717 -140.011 -54.8081 -128.204 -15.965 GPRESSAVG: 268200 -54.0683 95.414 -56.4803 47.0512 -87.3022 -141.365 -60.2453 -122.573 -21.2753 TIMING: 268200 CPU: 850.85, 0.00311896/step Wall: 850.85, 0.00311896/step, 0.200827 hours remaining, 239.171875 MB of memory in use. ENERGY: 268200 3931.7537 20564.1997 14734.2301 250.8954 -202875.2692 2893.0455 122.7239 0.0000 52199.8473 -108178.5736 299.9932 -160378.4209 -107819.3842 299.0046 -90.9498 -66.2608 765563.1177 -54.1615 -54.2153 PRESSURE: 268240 -231.313 51.8077 -134.355 39.1546 -231.209 -69.9678 -157.98 0.766634 -605.277 GPRESSURE: 268240 -324.269 218.913 -76.1007 -69.2327 -162.299 -72.0982 -272.449 64.2914 -507.82 PRESSAVG: 268240 89.047 122.441 45.4924 113.852 -120.895 -99.4279 27.614 -60.3319 42.2831 GPRESSAVG: 268240 81.1261 118.727 41.3268 106.415 -122.963 -99.7235 23.7063 -58.2713 51.3088 TIMING: 268240 CPU: 850.974, 0.00310115/step Wall: 850.974, 0.00310115/step, 0.199645 hours remaining, 239.171875 MB of memory in use. ENERGY: 268240 4055.2367 20504.7584 14660.1823 252.0678 -202951.9236 2971.1052 116.7227 0.0000 52167.1598 -108224.6906 299.8054 -160391.8504 -107865.5185 299.2543 -355.9331 -331.4628 766307.9051 3.4783 3.1572 PRESSURE: 268280 41.2223 216.794 -34.0866 196.562 -24.9804 17.4065 -61.6004 128.38 -240.947 GPRESSURE: 268280 94.668 117.976 14.7329 219.369 -52.8552 -12.3308 -150.294 28.8477 -183.913 PRESSAVG: 268280 113.412 21.5253 -54.7475 -3.0566 -32.0653 -187.12 -75.2946 -85.1982 -109.586 GPRESSAVG: 268280 116.448 23.9891 -51.9702 -4.17528 -30.5065 -184.525 -62.4854 -90.4757 -114.581 TIMING: 268280 CPU: 851.098, 0.00311147/step Wall: 851.098, 0.00311148/step, 0.200275 hours remaining, 239.171875 MB of memory in use. ENERGY: 268280 3990.0714 20625.7668 14733.5278 238.9641 -203372.1998 3198.8051 116.5882 0.0000 52297.0767 -108171.3997 300.5520 -160468.4763 -107812.6731 299.7224 -74.9017 -47.3669 764864.3270 -9.4132 -9.5464 LDB: ============= START OF LOAD BALANCING ============== 864.294 LDB: ============== END OF LOAD BALANCING =============== 864.294 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 864.296 PRESSURE: 268320 454.68 -225.479 78.4423 -254.657 331.366 -175.907 53.8662 -93.2751 544.607 GPRESSURE: 268320 421.493 -169.341 101.849 -212.619 435.894 -187.021 124.101 -164.578 556.121 PRESSAVG: 268320 60.1166 32.9621 89.4564 3.10556 85.3877 -94.5563 62.3142 -4.22863 110.363 GPRESSAVG: 268320 62.8072 35.1015 86.5899 9.355 76.3238 -95.6593 52.5634 1.12188 115.621 TIMING: 268320 CPU: 851.225, 0.00315704/step Wall: 851.225, 0.00315704/step, 0.203173 hours remaining, 237.425781 MB of memory in use. ENERGY: 268320 3902.5313 20360.7023 14758.0196 258.6222 -203464.6880 3492.4219 113.0204 0.0000 52226.9873 -108352.3830 300.1492 -160579.3703 -107983.8830 299.9713 443.5509 471.1690 763863.6229 85.2892 84.9172 PRESSURE: 268360 -73.7979 155.453 153.9 149.778 -269.889 51.6304 147.891 104.525 -146.145 GPRESSURE: 268360 -104.06 47.2085 134.926 154.593 -80.0042 125.271 254.172 118.975 -221.048 PRESSAVG: 268360 50.3543 64.994 62.8496 50.5115 -22.4774 -90.8902 53.4976 -21.0435 -38.7511 GPRESSAVG: 268360 50.1837 52.0577 65.7863 47.1095 -13.2136 -95.6266 58.4843 -23.3866 -46.948 TIMING: 268360 CPU: 851.35, 0.00314461/step Wall: 851.35, 0.00314461/step, 0.202338 hours remaining, 237.425781 MB of memory in use. ENERGY: 268360 3916.7177 20287.2957 14756.0553 240.2078 -202792.6372 2861.0523 122.2893 0.0000 52196.4042 -108412.6150 299.9735 -160609.0192 -108046.5773 299.2568 -163.2776 -135.0374 765423.0605 -3.6247 -3.3260 LDB: ============= START OF LOAD BALANCING ============== 864.608 LDB: Largest compute 7010 load 0.028601 is 14.6% of average load 0.195865 LDB: Average compute 0.004400 is 2.2% of average load 0.195865 LDB: TIME 864.612 LOAD: AVG 0.195865 MAX 0.215578 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.426 MB LDB: TIME 864.612 LOAD: AVG 0.195865 MAX 0.215578 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.496 MB LDB: TIME 864.612 LOAD: AVG 0.195865 MAX 0.215578 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.496 MB LDB: ============== END OF LOAD BALANCING =============== 864.614 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 864.619 PRESSURE: 268400 24.3959 -30.3853 22.1608 -10.9322 -116.39 36.1713 -13.5061 79.6526 -255.217 GPRESSURE: 268400 -14.8707 178.478 124.986 37.053 -101.248 5.8825 -70.3765 -32.6007 -163.982 PRESSAVG: 268400 76.5297 -54.6038 59.7238 -47.871 -50.4579 -2.46918 34.4921 37.2714 34.8161 GPRESSAVG: 268400 72.5531 -42.0779 54.1074 -37.178 -52.4416 4.16496 38.9522 37.3293 40.2794 TIMING: 268400 CPU: 851.486, 0.00339658/step Wall: 851.486, 0.00339658/step, 0.218513 hours remaining, 238.445312 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: 268400 3997.9578 20505.2060 14718.3660 260.5747 -203251.6734 3208.5391 117.8092 0.0000 52041.1540 -108402.0666 299.0812 -160443.2206 -108045.5315 299.3274 -115.7372 -93.3668 764761.6731 20.2960 20.1303 PRESSURE: 268440 -150.88 226.143 -60.4197 223.178 2.009 73.3955 -160.233 68.1266 -27.138 GPRESSURE: 268440 -109.225 97.5993 9.19524 62.9043 -10.0355 77.6382 -216.898 119.922 10.1591 PRESSAVG: 268440 35.898 43.3497 63.8464 58.0015 46.873 -34.8505 -8.52188 -20.2621 54.3492 GPRESSAVG: 268440 36.8884 36.0663 64.4766 47.1642 48.5611 -38.0419 -17.3409 -24.934 51.7086 TIMING: 268440 CPU: 851.612, 0.00313222/step Wall: 851.612, 0.00313222/step, 0.201471 hours remaining, 238.515625 MB of memory in use. ENERGY: 268440 4046.5731 20466.8386 14708.0248 248.6392 -203049.8024 3020.3105 119.5199 0.0000 52036.5805 -108403.3159 299.0549 -160439.8963 -108047.2191 298.8105 -58.6696 -36.3671 766294.9919 45.7067 45.7194 PRESSURE: 268480 -129.099 135.972 285.044 83.4971 158.43 -71.4958 269.89 -86.4031 186.078 GPRESSURE: 268480 -33.4017 248.029 330.97 181.919 204.859 -130.067 144.481 -66.2006 125.752 PRESSAVG: 268480 -51.0753 62.6361 115.196 26.7863 -48.141 62.1377 54.7517 40.787 43.0117 GPRESSAVG: 268480 -58.1922 63.5133 117.215 35.9196 -44.8973 59.887 57.9835 48.2204 46.184 TIMING: 268480 CPU: 851.736, 0.00310969/step Wall: 851.736, 0.00310969/step, 0.199988 hours remaining, 238.515625 MB of memory in use. ENERGY: 268480 4016.4352 20451.3315 14710.7716 250.9057 -203293.6524 3141.6408 125.2550 0.0000 52122.5191 -108474.7933 299.5488 -160597.3124 -108121.8370 299.1388 71.8030 99.0698 766375.2629 -18.7349 -18.9685 PRESSURE: 268520 -77.8742 17.2524 -95.7105 -42.6064 63.6681 265.2 -58.5885 236.19 389.076 GPRESSURE: 268520 -37.4926 -48.1238 -54.5692 -64.135 125.46 189.221 -132.678 173.664 360.423 PRESSAVG: 268520 -14.2528 33.9194 12.9661 -22.782 89.8682 -4.08095 32.9256 -21.3304 -22.9944 GPRESSAVG: 268520 -4.59586 44.0099 15.4831 -36.382 83.1492 2.34745 24.9816 -21.3991 -25.3539 TIMING: 268520 CPU: 851.861, 0.00311522/step Wall: 851.861, 0.00311521/step, 0.200308 hours remaining, 238.515625 MB of memory in use. ENERGY: 268520 3936.8234 20245.7933 14721.0299 244.2342 -202995.5622 3126.5599 114.4717 0.0000 52042.2523 -108564.3975 299.0875 -160606.6498 -108201.0830 298.9050 124.9565 149.4633 766045.2556 17.5403 17.7331 PRESSURE: 268560 123.623 28.5618 231.516 7.93868 66.4487 -117.313 251.848 -84.3707 400.32 GPRESSURE: 268560 200.99 -64.6226 188.339 114.566 104.025 -83.0797 62.212 -10.132 357.131 PRESSAVG: 268560 -103.334 -0.558621 -64.486 -51.793 -41.9524 -26.8466 -26.7407 -24.8979 -57.7109 GPRESSAVG: 268560 -105.494 -16.6056 -64.2157 -40.1047 -43.3977 -34.7408 -21.9522 -21.458 -55.6108 TIMING: 268560 CPU: 851.985, 0.00310223/step Wall: 851.985, 0.00310224/step, 0.19944 hours remaining, 238.515625 MB of memory in use. ENERGY: 268560 3928.2524 20369.7369 14679.8210 246.6986 -202846.7113 3220.5585 102.0109 0.0000 51813.0862 -108486.5468 297.7705 -160299.6330 -108119.9657 298.4968 196.7973 220.7153 765214.3812 -67.6658 -68.1674 PRESSURE: 268600 18.801 59.2656 -79.0778 54.8272 51.9965 30.2833 -53.4888 98.9074 -78.0085 GPRESSURE: 268600 -32.475 70.8648 -11.7893 -57.6393 80.1334 52.3345 -16.8511 25.2523 28.1622 PRESSAVG: 268600 54.1652 -102.179 94.0051 -108.433 -14.0767 -78.9912 108.239 -30.5535 83.5625 GPRESSAVG: 268600 59.4806 -96.3021 94.6702 -108.793 -11.2235 -75.442 107.104 -42.4266 75.617 TIMING: 268600 CPU: 852.108, 0.00309656/step Wall: 852.108, 0.00309656/step, 0.19904 hours remaining, 238.515625 MB of memory in use. ENERGY: 268600 3956.2769 20224.8944 14687.2185 256.6843 -202453.1305 2707.8134 101.4896 0.0000 51847.1975 -108671.5559 297.9666 -160518.7534 -108302.5720 298.2025 -2.4037 25.2736 764865.4521 41.2170 41.2914 PRESSURE: 268640 -24.4474 -24.4075 36.3954 -76.9337 -344.566 -177.259 113.457 -151.367 428.166 GPRESSURE: 268640 -26.0676 45.0144 -13.5702 -94.274 -283.056 -165.267 49.1231 -60.7323 440.235 PRESSAVG: 268640 20.3446 1.36368 -44.8783 -32.4536 -47.3322 -56.6335 -1.82706 14.3735 58.0657 GPRESSAVG: 268640 12.2079 15.5389 -56.9677 -35.1326 -47.4719 -58.8258 14.7329 23.5628 64.6759 TIMING: 268640 CPU: 852.232, 0.00309967/step Wall: 852.232, 0.00309967/step, 0.199206 hours remaining, 238.515625 MB of memory in use. ENERGY: 268640 3984.7942 20322.3592 14564.7894 247.6435 -202864.4419 2958.9925 106.7974 0.0000 52082.3706 -108596.6951 299.3181 -160679.0657 -108219.6427 298.9481 19.7176 43.7037 763723.3543 10.3594 9.8040 PRESSURE: 268680 -5.16511 -61.7169 -95.3252 -112.782 -31.7763 336.874 49.5692 267.091 296.401 GPRESSURE: 268680 87.7533 -129.333 -62.5057 -237.776 -11.6717 209.349 -8.24448 240.74 284.343 PRESSAVG: 268680 93.4076 65.8791 -47.9572 12.0799 -14.7198 -14.5617 73.8299 -32.6273 -32.0428 GPRESSAVG: 268680 98.7897 48.9155 -38.3412 5.52273 -17.0063 -14.9446 56.3583 -29.9511 -33.2537 TIMING: 268680 CPU: 852.357, 0.0031252/step Wall: 852.357, 0.0031252/step, 0.200812 hours remaining, 238.515625 MB of memory in use. ENERGY: 268680 3944.1241 20298.6244 14652.5635 256.6848 -202948.4701 2955.0244 115.7117 0.0000 52008.3383 -108717.3989 298.8926 -160725.7372 -108359.2531 298.4732 86.4867 120.1416 763865.6001 15.5483 16.1766 PRESSURE: 268720 67.4203 -27.9894 -30.9459 -23.7553 -315.989 -279.686 53.4593 -349.087 -400.251 GPRESSURE: 268720 55.6353 124.161 34.5055 -56.6621 -233.662 -279.799 9.60415 -478.422 -410.382 PRESSAVG: 268720 47.3789 -58.5355 -4.7222 -80.2877 -131.306 7.40042 113.47 -82.7881 -51.482 GPRESSAVG: 268720 42.244 -50.8351 -3.44605 -80.127 -131.665 6.99958 122.052 -89.4373 -46.3264 TIMING: 268720 CPU: 852.482, 0.00312488/step Wall: 852.482, 0.00312488/step, 0.200756 hours remaining, 238.515625 MB of memory in use. ENERGY: 268720 3980.3645 20461.6134 14631.3212 248.0867 -202541.4810 2594.5218 126.2859 0.0000 51854.3256 -108644.9620 298.0075 -160499.2875 -108274.4550 298.0491 -216.2733 -196.1363 764730.8162 -45.1363 -45.2491 PRESSURE: 268760 293.605 46.8013 -342.545 91.2702 261.778 -92.4537 -315.016 -89.4982 92.4587 GPRESSURE: 268760 366.745 21.8799 -297.765 68.5794 260.793 -54.535 -166.925 -196.659 106.289 PRESSAVG: 268760 -1.38836 -4.76745 -11.2264 29.1829 5.59938 -74.3885 37.3098 -115.614 -14.8394 GPRESSAVG: 268760 0.44157 -5.54133 -18.4044 29.9679 5.87063 -74.63 34.0513 -106.821 -18.7594 TIMING: 268760 CPU: 852.608, 0.0031301/step Wall: 852.608, 0.0031301/step, 0.201057 hours remaining, 238.515625 MB of memory in use. ENERGY: 268760 4013.2263 20410.6028 14673.1553 254.2860 -203181.2310 3145.4710 126.3390 0.0000 51878.6957 -108679.4550 298.1476 -160558.1507 -108314.5198 297.8017 215.9471 244.6086 764302.8740 -3.5428 -4.1491 PRESSURE: 268800 52.8381 -16.0136 272.216 3.12177 -37.7019 -82.6706 284.633 -78.2786 451.245 GPRESSURE: 268800 100.285 104.965 215.01 67.2907 -5.80123 -53.1685 227.949 38.9126 442.391 PRESSAVG: 268800 9.47112 28.1797 18.2393 63.5754 -108.758 -35.8393 51.4366 -18.1309 66.9413 GPRESSAVG: 268800 11.4013 29.6981 24.3953 75.1282 -107.236 -35.276 51.1002 -26.0419 64.1719 TIMING: 268800 CPU: 852.733, 0.00312046/step Wall: 852.733, 0.00312046/step, 0.200403 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268800 3986.7770 20308.5647 14676.2412 236.7293 -203244.8381 3283.9618 118.7164 0.0000 51878.3116 -108755.5360 298.1454 -160633.8477 -108394.4188 298.5791 155.4604 178.9583 764733.6386 -10.7818 -10.5543 PRESSURE: 268840 -523.568 29.8105 173.461 -17.2825 -305.988 98.6109 120.204 98.8309 -212.22 GPRESSURE: 268840 -438.931 38.8048 183.556 -4.21468 -305.523 -0.546307 34.1476 16.9774 -202.944 PRESSAVG: 268840 103.408 66.7488 129.645 48.5524 -41.0044 23.9846 102.282 29.8512 -25.1684 GPRESSAVG: 268840 101.4 62.6116 129.801 34.5589 -44.5929 20.6886 98.4303 34.7299 -20.5587 TIMING: 268840 CPU: 852.858, 0.00313937/step Wall: 852.858, 0.00313937/step, 0.201582 hours remaining, 238.515625 MB of memory in use. ENERGY: 268840 3979.2767 20493.9578 14676.6847 240.7884 -202969.0333 2600.9254 123.3881 0.0000 52024.1162 -108829.8961 298.9833 -160854.0123 -108463.5023 298.4620 -347.2585 -315.7993 764837.0400 12.4118 12.0828 PRESSURE: 268880 137.853 85.7971 211.022 25.2677 15.3996 76.8244 108.601 5.21417 -45.2048 GPRESSURE: 268880 213.066 133.259 214.729 -7.81586 77.2454 56.3147 95.2496 -61.9029 -117.726 PRESSAVG: 268880 -0.557868 -45.7624 186.663 -104.304 -25.1764 18.6695 91.1408 -27.0563 17.5491 GPRESSAVG: 268880 0.207591 -48.5741 187.69 -88.9725 -23.6434 16.4353 90.9565 -23.8949 15.1866 TIMING: 268880 CPU: 852.982, 0.00309672/step Wall: 852.982, 0.00309672/step, 0.198809 hours remaining, 238.515625 MB of memory in use. ENERGY: 268880 3927.8517 20583.1995 14691.1804 257.0182 -203326.4713 2816.9249 111.5338 0.0000 52176.8744 -108761.8883 299.8612 -160938.7627 -108396.0953 298.9677 36.0159 57.5287 763905.3834 -2.7284 -2.7498 PRESSURE: 268920 -36.2729 -67.7185 -5.02989 -102.917 -93.5417 -2.65778 17.4798 -65.8935 257.875 GPRESSURE: 268920 10.7737 -75.443 18.8 -61.3285 -20.8333 -27.7259 3.13423 -51.983 242.168 PRESSAVG: 268920 0.157855 -14.1722 58.1424 -52.5251 35.0575 13.2079 8.02948 -49.0497 16.4583 GPRESSAVG: 268920 -3.79849 -20.972 52.2998 -62.9342 40.2741 21.2234 12.3366 -65.0237 17.6697 TIMING: 268920 CPU: 853.107, 0.00311878/step Wall: 853.107, 0.00311878/step, 0.200191 hours remaining, 238.515625 MB of memory in use. ENERGY: 268920 3927.3147 20423.9525 14746.1719 215.5011 -203312.8781 3256.2979 101.1315 0.0000 51896.5016 -108746.0069 298.2499 -160642.5085 -108390.6280 298.6418 42.6870 77.3696 764669.6166 17.2246 18.0484 PRESSURE: 268960 -228.802 60.6583 -51.6019 -0.655979 -388.453 164.22 81.9785 179.95 -34.9417 GPRESSURE: 268960 -201.065 58.3391 33.9661 -28.1999 -356.358 157.293 32.6699 30.4924 -9.38783 PRESSAVG: 268960 -69.5737 113.9 -88.2377 59.0715 21.7222 53.4963 -9.37087 21.9471 -2.41323 GPRESSAVG: 268960 -61.681 116.54 -83.214 71.2144 15.1836 56.7351 1.62288 30.5771 -3.13225 TIMING: 268960 CPU: 853.232, 0.00312981/step Wall: 853.232, 0.00312981/step, 0.200864 hours remaining, 238.515625 MB of memory in use. ENERGY: 268960 3903.0186 20526.4082 14695.6110 237.0945 -203218.6911 2961.3563 102.1182 0.0000 51956.8938 -108836.1905 298.5970 -160793.0842 -108479.6067 299.0821 -217.3989 -188.9369 765785.3228 -16.7549 -16.5432 PRESSURE: 269000 -250.767 -26.4123 -158.781 -63.053 164.513 -330.471 -8.62374 -215.47 -334.899 GPRESSURE: 269000 -212.565 -46.0078 -211.966 66.3945 231.357 -395.746 24.7537 2.59572 -348.203 PRESSAVG: 269000 -21.3971 110.185 -82.8895 55.0614 17.8163 -91.8896 71.3174 -25.4973 -19.855 GPRESSAVG: 269000 -25.7678 109.885 -82.4634 49.3593 19.3003 -95.3371 63.0423 -17.4053 -17.307 TIMING: 269000 CPU: 853.361, 0.00321589/step Wall: 853.361, 0.00321589/step, 0.206353 hours remaining, 238.515625 MB of memory in use. ENERGY: 269000 3977.7545 20505.5037 14663.4325 244.2515 -203230.1049 3174.6988 103.6948 0.0000 51747.1985 -108813.5706 297.3919 -160560.7691 -108457.7110 298.3176 -140.3842 -109.8036 766058.7485 -7.8119 -7.9248 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 -116.932 48.3969 9.60626 86.1884 129.167 22.0552 94.8411 92.5873 -76.9438 GPRESSURE: 269040 -40.4353 81.5735 83.7184 -34.0689 108.898 26.5768 -107.751 54.5976 -63.9852 PRESSAVG: 269040 -13.8008 -13.565 -104.96 -12.3074 -76.2943 -110.645 10.966 -21.2893 63.9595 GPRESSAVG: 269040 -15.1892 -5.02998 -113.714 -24.4785 -73.9986 -112.799 9.52073 -25.8031 63.8585 TIMING: 269040 CPU: 853.574, 0.00533394/step Wall: 853.574, 0.00533394/step, 0.342202 hours remaining, 238.515625 MB of memory in use. ENERGY: 269040 3986.1733 20339.9523 14721.5101 244.8708 -203127.6087 2988.1728 118.2999 0.0000 52031.6348 -108696.9947 299.0265 -160728.6295 -108323.6047 297.8975 -21.5695 1.4927 766118.4617 -8.7119 -8.4431 PRESSURE: 269080 110.48 240.479 46.4372 317.299 309.417 -88.8808 77.5731 13.2569 135.469 GPRESSURE: 269080 119.164 278.1 -74.9069 403.589 411.087 -65.8408 28.5656 -40.7123 129.908 PRESSAVG: 269080 -28.595 55.8149 -34.3294 114.74 99.148 -110.607 22.2473 -21.0787 -67.0235 GPRESSAVG: 269080 -23.6196 54.7223 -17.9614 122.798 98.6265 -112.68 25.2159 -19.303 -72.9247 TIMING: 269080 CPU: 853.699, 0.00313682/step Wall: 853.699, 0.00313682/step, 0.20121 hours remaining, 238.515625 MB of memory in use. ENERGY: 269080 3962.2189 20397.6489 14643.4472 260.4480 -203299.3990 3133.3489 112.5572 0.0000 52106.4570 -108683.2729 299.4565 -160789.7299 -108308.4766 298.2524 185.1218 220.0530 764235.3507 1.1765 0.6941 PRESSURE: 269120 53.6625 199.529 29.9338 275.99 106.776 114.845 38.6787 98.5698 268.599 GPRESSURE: 269120 134.155 39.258 7.51966 200.393 150.431 125.547 168.011 153.508 225.086 PRESSAVG: 269120 -164.662 87.8299 75.4404 170.928 67.8752 -3.48619 94.7428 49.9336 -30.1308 GPRESSAVG: 269120 -170.034 90.6074 66.125 167.564 68.5371 -6.2145 86.2741 47.3132 -26.027 TIMING: 269120 CPU: 853.824, 0.00311306/step Wall: 853.824, 0.00311306/step, 0.199651 hours remaining, 238.515625 MB of memory in use. ENERGY: 269120 4015.0330 20475.1130 14710.7265 260.0616 -203658.1083 3405.2798 105.1755 0.0000 51982.7466 -108703.9723 298.7456 -160686.7189 -108339.3108 298.8212 143.0125 169.8906 763471.3428 -42.3058 -42.5081 PRESSURE: 269160 17.6493 -66.0742 190.733 -49.6276 148.393 9.40653 211.199 -67.4161 9.87047 GPRESSURE: 269160 52.8366 15.7809 211.394 52.9221 275.253 -78.657 163.387 -6.55869 -52.8582 PRESSAVG: 269160 -26.1272 64.7726 20.7042 112.045 -52.6798 132.682 37.3423 67.155 36.3287 GPRESSAVG: 269160 -24.523 60.0791 30.3072 119.018 -49.2135 145.478 42.1148 58.0742 30.6597 TIMING: 269160 CPU: 853.948, 0.00309174/step Wall: 853.948, 0.00309174/step, 0.198249 hours remaining, 238.515625 MB of memory in use. ENERGY: 269160 3939.0369 20314.4989 14615.4613 216.0995 -203191.4815 3033.5579 111.2073 0.0000 52264.7377 -108696.8822 300.3662 -160961.6199 -108333.5786 299.1129 58.6376 91.7438 764889.4664 -14.1595 -14.3589 PRESSURE: 269200 -191.803 47.1276 -76.4931 -1.95298 -374.563 90.3606 -75.7236 37.1773 -169.915 GPRESSURE: 269200 -188.176 -3.2873 -15.3305 -50.6594 -360.11 159.757 -235.905 3.29222 -101.995 PRESSAVG: 269200 141.735 43.3684 10.4041 15.859 -2.23954 55.8227 20.4268 -10.3281 -20.9544 GPRESSAVG: 269200 135.718 48.0251 0.26995 7.37663 -4.57455 45.8968 22.8451 11.5284 -11.6228 TIMING: 269200 CPU: 854.072, 0.0031107/step Wall: 854.072, 0.0031107/step, 0.19943 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 269200 4010.1943 20473.6862 14643.1838 251.5655 -203145.2606 3020.6633 123.5187 0.0000 51992.3007 -108630.1482 298.8005 -160622.4489 -108255.4307 298.9660 -245.4271 -216.7601 765332.8376 39.5138 39.8401 PRESSURE: 269240 -327.563 139.421 -48.274 114.794 421.13 -84.9464 -115.209 -111.83 -94.0419 GPRESSURE: 269240 -212.636 79.7981 -94.5301 102.283 383.044 -115.663 62.7661 -70.7166 -105.858 PRESSAVG: 269240 -67.7379 -8.74215 -148.569 -45.6124 101.848 -77.0445 -170.102 -112.885 47.1004 GPRESSAVG: 269240 -58.6319 -15.878 -147.159 -43.6494 96.87 -77.1523 -169.575 -121.421 40.8363 TIMING: 269240 CPU: 854.196, 0.0031116/step Wall: 854.196, 0.0031116/step, 0.199454 hours remaining, 238.515625 MB of memory in use. ENERGY: 269240 4069.1125 20404.0282 14628.2296 235.8055 -203024.2791 3063.0520 104.3768 0.0000 51934.3157 -108585.3588 298.4672 -160519.6745 -108226.9569 298.5982 -0.1586 21.5169 765155.1835 27.0702 26.3581 PRESSURE: 269280 109.23 -145.321 -100.703 -115.402 -86.6467 125.915 -206.311 139.736 -209.061 GPRESSURE: 269280 93.816 -51.6469 -105.303 -105.486 -101.886 178.263 -181.275 99.4127 -99.9459 PRESSAVG: 269280 -66.3735 26.355 100.208 26.9039 65.9461 182.651 -0.458323 166.094 28.525 GPRESSAVG: 269280 -67.5834 39.6287 91.1378 17.5539 63.8832 184.844 -4.21381 164.768 32.9816 TIMING: 269280 CPU: 854.321, 0.0031155/step Wall: 854.321, 0.0031155/step, 0.199669 hours remaining, 238.515625 MB of memory in use. ENERGY: 269280 4020.6682 20494.2550 14679.3736 251.8322 -202761.6091 2906.5487 106.8705 0.0000 51764.3882 -108537.6727 297.4907 -160302.0609 -108179.3924 298.2211 -62.1594 -36.0054 766424.4079 9.3658 9.7605 PRESSURE: 269320 -8.01159 -93.7515 56.5233 -61.7655 -258.209 60.1519 -58.5616 112.197 78.8823 GPRESSURE: 269320 20.9348 -110.401 72.1549 -107.388 -181.007 -32.0812 27.8779 50.5584 40.0662 PRESSAVG: 269320 -6.55162 33.48 -47.8448 70.0886 -10.7581 7.7525 -157.792 58.5904 -37.6835 GPRESSAVG: 269320 -6.04955 26.7201 -47.2853 77.1972 -5.20103 10.9474 -149.011 60.7724 -44.6011 TIMING: 269320 CPU: 854.445, 0.003102/step Wall: 854.445, 0.003102/step, 0.198769 hours remaining, 238.515625 MB of memory in use. ENERGY: 269320 3982.7665 20588.9398 14546.4293 241.6921 -202721.3986 2706.8701 119.1292 0.0000 51881.4359 -108654.1356 298.1633 -160535.5715 -108297.9687 298.2396 -62.4462 -40.0019 765448.5174 -18.3311 -18.6172 PRESSURE: 269360 -249.522 160.319 -63.3879 133.946 -73.3987 42.4324 -142.461 33.8725 -660.938 GPRESSURE: 269360 -251.946 169.403 -114.783 166.664 -77.6234 98.4415 -184.177 80.0577 -564.739 PRESSAVG: 269360 -45.8421 24.8465 115.908 27.9489 77.0356 62.9062 10.46 66.6264 26.6778 GPRESSAVG: 269360 -46.6868 26.1308 123.287 24.1759 74.2194 49.7145 0.0906693 66.4698 29.497 TIMING: 269360 CPU: 854.569, 0.00309298/step Wall: 854.569, 0.00309298/step, 0.198157 hours remaining, 238.515625 MB of memory in use. ENERGY: 269360 4039.1207 20469.8002 14604.5043 247.8232 -202832.7435 2874.9312 125.0104 0.0000 51876.3388 -108595.2147 298.1340 -160471.5536 -108226.8626 298.8136 -327.9531 -298.1030 765063.9463 19.2904 19.0098 PRESSURE: 269400 -379.333 -85.1121 209.918 -106.268 -308.648 -140.242 210.744 -152.807 -314.697 GPRESSURE: 269400 -310.097 47.789 252.294 -78.7715 -332.688 -185.319 110.129 -138.098 -299.385 PRESSAVG: 269400 85.2844 17.1656 23.4212 -17.858 -64.3177 23.4488 -4.15981 11.3199 -53.7146 GPRESSAVG: 269400 82.9451 20.3068 21.7911 -14.4408 -65.0702 34.1355 -1.43479 11.6141 -50.3242 TIMING: 269400 CPU: 854.692, 0.00308801/step Wall: 854.692, 0.00308801/step, 0.197804 hours remaining, 238.515625 MB of memory in use. ENERGY: 269400 4003.1646 20373.8893 14657.1436 254.8273 -202761.4702 2764.0392 116.9981 0.0000 52009.9552 -108581.4529 298.9019 -160591.4081 -108207.1691 298.7782 -334.2260 -314.0567 765303.7838 -10.9160 -10.8164 PRESSURE: 269440 90.0381 176.397 15.1244 172.147 -33.5793 -109.716 21.4854 -88.5896 -109.308 GPRESSURE: 269440 119.434 94.8103 7.76457 140.68 -42.335 -164.015 57.0817 -144.326 -49.1187 PRESSAVG: 269440 4.09769 23.5555 3.8162 18.1189 -0.968133 -70.9586 2.43437 -77.544 9.40198 GPRESSAVG: 269440 7.83325 19.2903 4.20339 21.3348 -5.29228 -71.3452 3.52557 -90.919 9.47749 TIMING: 269440 CPU: 854.817, 0.00310683/step Wall: 854.817, 0.00310682/step, 0.198975 hours remaining, 238.515625 MB of memory in use. ENERGY: 269440 4010.3561 20437.4124 14668.1849 259.9818 -202913.7123 2805.3058 107.4120 0.0000 52070.4439 -108554.6154 299.2496 -160625.0593 -108187.5509 298.3967 -17.6164 9.3267 765358.0015 4.1772 4.0062 PRESSURE: 269480 68.3499 87.7822 -22.2288 68.6348 -165.299 -1.94842 33.0719 45.7733 243.104 GPRESSURE: 269480 73.3261 144.33 -42.4959 41.989 -72.894 -57.9815 -25.5241 108.239 230.877 PRESSAVG: 269480 9.59156 54.2611 12.7231 41.0625 -8.62046 -49.5634 49.2515 -12.876 -37.5746 GPRESSAVG: 269480 6.43398 43.3389 15.6956 47.5456 -2.09673 -46.9994 37.5368 -7.23949 -42.5218 TIMING: 269480 CPU: 854.941, 0.00311691/step Wall: 854.941, 0.00311691/step, 0.199586 hours remaining, 238.515625 MB of memory in use. ENERGY: 269480 4032.4157 20444.7758 14665.9503 264.7305 -202962.2989 2824.3289 110.5455 0.0000 52136.8547 -108482.6976 299.6312 -160619.5523 -108112.5411 299.0967 48.7185 77.1029 765038.7742 -12.2012 -12.7282 PRESSURE: 269520 32.8404 257.916 50.1927 228.81 76.6403 205.195 83.4832 292.874 216.093 GPRESSURE: 269520 150.744 157.09 119.197 212.274 104.867 179.653 -62.1035 223.206 151.974 PRESSAVG: 269520 -134.491 87.21 -34.7903 67.2789 46.1647 -46.7567 11.7644 35.1775 21.5892 GPRESSAVG: 269520 -136.301 92.2333 -34.5214 55.299 49.1921 -46.5509 18.0362 37.4288 19.7617 TIMING: 269520 CPU: 855.067, 0.0031297/step Wall: 855.067, 0.0031297/step, 0.20037 hours remaining, 238.515625 MB of memory in use. ENERGY: 269520 3885.0462 20330.0382 14627.1681 244.4940 -202963.6265 3032.9122 115.3664 0.0000 52082.1213 -108646.4800 299.3167 -160728.6012 -108274.0910 298.9009 108.5244 135.8617 765484.5033 -22.2458 -22.4492 PRESSURE: 269560 -252.673 -177.725 -28.7365 -160.402 -112.682 15.5995 -37.8305 55.9856 -70.5072 GPRESSURE: 269560 -218.048 -178.125 3.31629 -82.4315 -57.7782 22.9669 -90.9631 76.1684 -86.7226 PRESSAVG: 269560 -56.1823 -15.6156 -154.74 -29.7986 -47.7661 53.6584 -143.412 118.115 -30.0793 GPRESSAVG: 269560 -56.6016 -13.9354 -157.57 -19.6869 -51.7474 54.2144 -135.157 113.837 -25.3405 TIMING: 269560 CPU: 855.191, 0.00311613/step Wall: 855.191, 0.00311613/step, 0.199467 hours remaining, 238.515625 MB of memory in use. ENERGY: 269560 3948.4798 20410.6422 14646.1091 257.0927 -202971.8842 3002.5214 113.2765 0.0000 51939.3754 -108654.3871 298.4963 -160593.7625 -108288.4260 298.0097 -145.2872 -120.8497 766766.0007 -44.6759 -44.5631 PRESSURE: 269600 99.2523 25.5606 167.205 67.655 68.0654 68.9901 70.7603 65.8339 -420.692 GPRESSURE: 269600 159.659 14.606 260.58 139.341 60.8685 104.908 -1.81906 -76.6024 -404.694 PRESSAVG: 269600 1.65607 97.6731 67.057 134.06 -41.8189 36.8236 19.2304 56.6656 -52.0225 GPRESSAVG: 269600 1.28075 101.498 70.2404 122.89 -43.165 31.9164 8.78294 65.3891 -50.6989 TIMING: 269600 CPU: 855.316, 0.00311243/step Wall: 855.316, 0.00311243/step, 0.199196 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 269600 3935.5369 20436.2683 14705.1541 253.0423 -203019.1913 2998.3108 110.9055 0.0000 51986.0828 -108593.8905 298.7647 -160579.9733 -108228.0807 297.8817 -84.4582 -61.3887 766931.7797 -30.7284 -30.8610 PRESSURE: 269640 -156.013 -56.8435 282.113 -35.4922 60.4507 -7.9055 159.156 -48.8623 632.361 GPRESSURE: 269640 -133.592 -21.9865 286.902 -111.691 139.353 4.74478 136.797 70.9128 594.778 PRESSAVG: 269640 -73.2092 -15.1464 178.916 21.5735 55.9923 47.5855 54.1752 13.6951 50.3114 GPRESSAVG: 269640 -72.339 -6.50894 173.172 15.4777 59.6366 52.2872 55.3722 6.26021 45.6889 TIMING: 269640 CPU: 855.441, 0.00312578/step Wall: 855.441, 0.00312578/step, 0.200015 hours remaining, 238.515625 MB of memory in use. ENERGY: 269640 3950.3808 20522.7326 14677.4452 249.8748 -203327.8496 3266.7685 119.0710 0.0000 51952.6808 -108588.8960 298.5728 -160541.5768 -108226.0720 298.5753 178.9330 200.1798 765266.0709 11.0315 10.9955 PRESSURE: 269680 -253.593 -161.692 159.75 -160.629 -75.0865 100.42 29.3991 116.361 114.018 GPRESSURE: 269680 -131.772 -94.6844 120.447 -213.714 -32.426 98.966 5.2368 184.466 32.8472 PRESSAVG: 269680 -62.6574 -15.5326 99.8848 -4.17233 14.7443 19.3304 -32.661 17.0609 27.5603 GPRESSAVG: 269680 -64.7725 -20.4623 99.5462 13.1007 15.957 14.8847 -22.4128 21.0212 28.4319 TIMING: 269680 CPU: 855.565, 0.00311664/step Wall: 855.565, 0.00311664/step, 0.199396 hours remaining, 238.515625 MB of memory in use. ENERGY: 269680 4025.0153 20714.5869 14611.0804 244.7119 -203311.0154 3016.6000 118.8312 0.0000 52081.8701 -108498.3198 299.3152 -160580.1898 -108138.8890 298.7386 -71.5541 -43.7837 766415.0581 -6.7843 -6.7945 PRESSURE: 269720 -166.373 19.7986 -74.9411 -6.7239 -79.0299 -55.3504 -145.515 -43.5788 -101.195 GPRESSURE: 269720 -117.756 -56.7351 -38.0284 -84.555 -85.4326 -71.8933 -160.504 -121.754 -83.458 PRESSAVG: 269720 -102.2 -50.1455 67.9065 -66.0751 78.6374 -42.7841 -33.9411 -24.7861 7.77984 GPRESSAVG: 269720 -97.6678 -55.2711 68.6254 -77.9336 73.7879 -42.5541 -37.5969 -21.6245 8.05747 TIMING: 269720 CPU: 855.69, 0.00311151/step Wall: 855.69, 0.00311151/step, 0.199033 hours remaining, 238.515625 MB of memory in use. ENERGY: 269720 4051.3664 20621.7157 14648.8486 250.2162 -203236.4520 3009.2118 116.8545 0.0000 52037.4171 -108500.8217 299.0598 -160538.2388 -108131.4997 299.4069 -115.5327 -95.5490 765466.7451 -5.2610 -5.2741 PRESSURE: 269760 -47.7101 -57.441 28.4963 -70.319 77.9439 -143.66 -6.95572 -182.825 236.382 GPRESSURE: 269760 -3.81885 -9.13966 29.1787 -87.6194 183.709 -160.129 -190.478 -87.1921 158.36 PRESSAVG: 269760 -66.002 -67.7914 80.6413 -91.0092 27.2918 36.6839 28.6761 19.0733 -6.84171 GPRESSAVG: 269760 -65.9265 -67.611 79.1681 -90.0567 27.2421 40.6597 35.7899 17.4444 -7.94355 TIMING: 269760 CPU: 855.814, 0.00311626/step Wall: 855.814, 0.00311626/step, 0.199302 hours remaining, 238.515625 MB of memory in use. ENERGY: 269760 3914.0111 20505.6633 14711.3277 268.9985 -203350.9262 3379.0945 113.4390 0.0000 51941.8454 -108516.5468 298.5105 -160458.3922 -108141.9948 298.7649 88.8719 112.7500 764912.2148 -15.1840 -15.5426 PRESSURE: 269800 -93.8529 213.354 -331.206 220.719 145.124 -108.478 -350.941 -124.581 362.91 GPRESSURE: 269800 0.923508 79.5005 -261.956 210.346 97.3546 -130.133 -368.855 -48.4648 402.112 PRESSAVG: 269800 20.2341 38.1086 10.3109 43.3526 -24.7079 -111.921 -21.2247 -132.982 94.9595 GPRESSAVG: 269800 17.6239 34.895 13.8522 54.1206 -22.8123 -118.156 -26.6079 -131.266 97.0437 TIMING: 269800 CPU: 855.939, 0.00311292/step Wall: 855.939, 0.00311292/step, 0.199054 hours remaining, 238.515625 MB of memory in use. ENERGY: 269800 3930.8760 20460.1409 14660.3769 239.3942 -203223.8123 3176.5355 102.9333 0.0000 52125.7085 -108527.8469 299.5672 -160653.5555 -108158.7746 297.9590 138.0606 166.7966 764720.5843 30.1619 30.6184 PRESSURE: 269840 235.692 -75.7541 105.285 -60.0529 -199.424 24.4711 96.1213 -29.7624 -246.011 GPRESSURE: 269840 208.413 -72.3855 111.725 107.412 -138.978 59.6706 52.2217 -101.731 -207.559 PRESSAVG: 269840 84.7594 -0.725251 45.4107 10.7465 -97.2632 -63.9283 33.5773 -90.7501 40.6957 GPRESSAVG: 269840 84.9952 6.26997 46.2932 7.63112 -96.0016 -68.4914 29.7329 -85.0936 38.1769 TIMING: 269840 CPU: 856.064, 0.00311918/step Wall: 856.064, 0.00311918/step, 0.19942 hours remaining, 238.515625 MB of memory in use. ENERGY: 269840 3978.0203 20524.8990 14766.5784 244.3884 -203230.5525 2898.1326 103.3770 0.0000 52075.0230 -108640.1338 299.2759 -160715.1568 -108277.5686 298.9068 -69.9141 -46.0414 765012.6706 9.3973 9.0568 PRESSURE: 269880 347.65 196.354 -7.82908 199.265 -79.2933 -247.063 -19.3401 -306.001 375.824 GPRESSURE: 269880 424.861 91.5876 74.9504 116.82 -80.071 -314.825 -129.89 -182.522 374.206 PRESSAVG: 269880 -33.3164 61.3313 65.5671 71.8358 -24.887 -60.9585 56.5056 -124.901 -20.5464 GPRESSAVG: 269880 -37.9142 63.2376 61.4004 67.4467 -18.5661 -55.4417 57.4142 -139.036 -21.0023 TIMING: 269880 CPU: 856.19, 0.00314406/step Wall: 856.19, 0.00314406/step, 0.200975 hours remaining, 238.515625 MB of memory in use. ENERGY: 269880 4004.7360 20608.7082 14749.3989 248.8810 -203232.1823 3035.4174 115.9148 0.0000 51827.1375 -108641.9887 297.8513 -160469.1261 -108279.3315 298.8195 214.7271 239.6653 764720.6760 -26.2499 -25.8275 PRESSURE: 269920 31.4512 146.611 17.9645 103.342 32.1104 231.314 26.2599 159.375 34.6673 GPRESSURE: 269920 -20.5477 141.244 34.5964 175.366 168.676 169.94 49.0064 175.537 8.38497 PRESSAVG: 269920 39.7137 158.403 101.905 148.431 92.2741 63.5324 81.4454 1.37528 -14.8186 GPRESSAVG: 269920 42.1358 147.498 105.827 151.637 92.3867 69.7977 92.6938 -4.24516 -18.7373 TIMING: 269920 CPU: 856.314, 0.00312243/step Wall: 856.314, 0.00312243/step, 0.199558 hours remaining, 238.515625 MB of memory in use. ENERGY: 269920 4031.1617 20787.0898 14759.6843 242.1723 -203513.7657 3051.9104 109.3593 0.0000 51971.4267 -108560.9613 298.6805 -160532.3880 -108199.0908 299.0509 32.7430 52.1709 763838.8156 39.0564 38.5951 PRESSURE: 269960 -130.642 258.426 0.859401 184.095 47.7561 130.934 40.5408 89.7014 -31.4341 GPRESSURE: 269960 -94.7997 284.645 -70.4473 48.7967 99.7908 24.0497 16.7641 149.148 -41.6594 PRESSAVG: 269960 33.0608 75.2067 -34.1566 8.89596 -27.2226 51.1116 -9.86674 8.02547 -45.1867 GPRESSAVG: 269960 39.9083 78.802 -42.564 11.997 -38.3315 58.0108 -11.0412 24.1758 -41.6621 TIMING: 269960 CPU: 856.439, 0.00311485/step Wall: 856.439, 0.00311485/step, 0.199039 hours remaining, 238.515625 MB of memory in use. ENERGY: 269960 4016.9679 20539.7876 14638.2233 248.4477 -203162.2977 2942.9623 110.1422 0.0000 52120.5480 -108545.2187 299.5375 -160665.7668 -108182.3987 299.5834 -38.1067 -12.2227 764032.3947 -13.1162 -13.3617 PRESSURE: 270000 28.2033 246.25 32.2553 183.039 205.448 89.7274 87.3429 76.5049 80.0741 GPRESSURE: 270000 164.24 285.358 22.5322 250.089 147.927 180.042 31.8951 209.608 87.4005 PRESSAVG: 270000 -24.3306 120.655 -4.86329 51.5105 -1.64578 161.884 47.2425 129.145 45.8167 GPRESSAVG: 270000 -18.9451 130.837 -6.1478 43.5622 -4.15925 156.837 39.0845 120.783 43.5005 TIMING: 270000 CPU: 856.566, 0.00316333/step Wall: 856.566, 0.00316333/step, 0.202101 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 4016.5786 20414.2833 14621.1962 255.1775 -203498.8468 3313.6843 107.2662 0.0000 52269.1721 -108501.4885 300.3917 -160770.6606 -108137.4071 299.8850 104.5752 133.1890 762742.5961 6.6134 6.7987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 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: 270040 23.3814 161.86 168.077 116.528 -130.128 411.254 164.538 475.745 -124.012 GPRESSURE: 270040 -17.0573 15.6887 180.483 121.374 -87.7964 444.144 26.4381 287.63 -36.9408 PRESSAVG: 270040 56.8883 93.3634 -26.9555 36.1533 73.023 185.45 8.64991 211.396 8.51221 GPRESSAVG: 270040 45.7193 93.0214 -12.9039 38.7128 76.4817 187.197 10.0856 216.828 16.1068 TIMING: 270040 CPU: 856.766, 0.00501985/step Wall: 856.766, 0.00501986/step, 0.320657 hours remaining, 238.515625 MB of memory in use. ENERGY: 270040 4114.8795 20609.7446 14639.3302 267.2125 -203301.3285 3203.7527 114.2614 0.0000 51896.3164 -108455.8312 298.2488 -160352.1476 -108108.6264 299.5019 -76.9197 -47.2648 763668.1277 46.1411 46.1026 PRESSURE: 270080 202.267 -127.254 165.16 -101.393 -104.295 -228.894 113.054 -145.15 -314.023 GPRESSURE: 270080 181.162 -157.377 139.058 1.09226 -57.9266 -138.594 76.7405 -129.665 -271.974 PRESSAVG: 270080 -0.544741 167.781 88.9471 153.319 -115.74 104.434 54.0927 174.095 14.7556 GPRESSAVG: 270080 -0.791262 154.689 80.7798 155.116 -118.517 93.5613 53.8673 172.266 18.8029 TIMING: 270080 CPU: 856.894, 0.00318122/step Wall: 856.894, 0.00318122/step, 0.203174 hours remaining, 238.515625 MB of memory in use. ENERGY: 270080 4023.1096 20494.6421 14598.8306 239.0442 -203132.3389 2957.0406 105.0282 0.0000 52215.4064 -108499.2370 300.0827 -160714.6434 -108129.6913 299.4620 -72.0171 -49.5797 764913.9636 -33.8429 -33.5017 PRESSURE: 270120 -49.5656 -22.0109 67.4375 76.958 -196.025 96.976 -5.42273 164.305 154.559 GPRESSURE: 270120 7.59857 -34.5162 52.0942 98.7429 -176.329 -26.6514 67.0813 127.919 164.974 PRESSAVG: 270120 106.881 -39.235 63.9133 29.2967 -24.4772 -97.0532 1.09255 2.79616 -19.221 GPRESSAVG: 270120 105.562 -35.3 66.8157 33.8873 -19.8217 -91.451 0.167396 -7.84522 -22.1857 TIMING: 270120 CPU: 857.019, 0.00314635/step Wall: 857.019, 0.00314635/step, 0.200912 hours remaining, 238.515625 MB of memory in use. ENERGY: 270120 4040.9639 20396.2104 14652.9820 244.3957 -203467.9090 3306.3605 103.1552 0.0000 52177.1731 -108546.6683 299.8629 -160723.8414 -108177.8553 299.4547 -30.3438 -1.2524 765363.1354 21.0610 21.1850 PRESSURE: 270160 197.814 -33.7824 121.808 62.5742 298.729 -160.402 67.6424 -122.994 385.326 GPRESSURE: 270160 187.512 31.363 71.5153 6.76782 351.615 -61.3278 125.971 -169.885 433.588 PRESSAVG: 270160 22.7796 -110.727 -17.6588 -10.7045 -58.0144 17.4353 -84.9998 54.6299 17.958 GPRESSAVG: 270160 25.0213 -114.69 -24.5073 -7.99692 -57.6635 17.5432 -77.5095 66.9356 14.9098 TIMING: 270160 CPU: 857.145, 0.00314518/step Wall: 857.145, 0.00314518/step, 0.200802 hours remaining, 238.515625 MB of memory in use. ENERGY: 270160 4033.6098 20387.0975 14664.0414 234.4162 -203901.9812 3569.9730 100.1971 0.0000 52286.7237 -108625.9225 300.4925 -160912.6462 -108261.8636 299.2850 293.9564 324.2384 764339.2187 -5.7589 -5.9108 PRESSURE: 270200 -48.2412 -100.407 -211.677 -37.9248 -57.3373 -174.478 -244.123 -94.1394 174.833 GPRESSURE: 270200 -93.2243 11.3823 -209.429 -18.6458 -40.2241 -225.057 -136.629 -83.2339 270.154 PRESSAVG: 270200 -1.5873 63.5685 120.867 143.127 -1.39922 -146.004 77.3074 -82.1612 52.5644 GPRESSAVG: 270200 -4.95969 60.5597 121.119 144.528 6.47137 -144.662 78.7162 -87.5672 47.6788 TIMING: 270200 CPU: 857.271, 0.00313396/step Wall: 857.271, 0.00313396/step, 0.200051 hours remaining, 238.515625 MB of memory in use. ENERGY: 270200 4025.6191 20468.2269 14581.1739 238.7325 -203308.1994 3106.9170 109.7483 0.0000 52209.9318 -108567.8500 300.0512 -160777.7818 -108206.3205 299.3993 23.0850 45.5686 766118.4502 16.5260 16.3968 PRESSURE: 270240 209.857 -252.613 91.1467 -173.572 -127.248 25.5679 96.3383 48.5232 127.503 GPRESSURE: 270240 207.618 -198.862 216.229 -196.943 -25.3679 81.839 -42.7049 80.9741 122.916 PRESSAVG: 270240 149.949 -102.609 -66.6039 -35.712 6.07391 16.7196 -85.5586 85.2409 -63.7669 GPRESSAVG: 270240 153.933 -95.2508 -62.7544 -49.5053 1.80533 6.2656 -99.8942 90.1189 -63.4533 TIMING: 270240 CPU: 857.396, 0.00312469/step Wall: 857.396, 0.00312469/step, 0.199425 hours remaining, 238.515625 MB of memory in use. ENERGY: 270240 3957.8796 20631.9846 14629.1536 242.3863 -203470.0279 3298.7522 105.9479 0.0000 52089.3628 -108514.5608 299.3583 -160603.9236 -108135.7279 299.5958 70.0371 101.7218 765304.5139 30.7519 30.7617 PRESSURE: 270280 -146.39 186.067 -357.074 196.198 89.5497 -42.667 -292.83 -89.1372 73.6869 GPRESSURE: 270280 -71.6801 188.53 -384.209 277.134 117.172 -25.1913 -216.466 -103.284 41.6964 PRESSAVG: 270280 114.649 -15.802 -183.159 34.964 -71.7352 -4.39005 -148.582 -26.8491 29.0296 GPRESSAVG: 270280 114.304 -15.5813 -184.554 35.3102 -77.8785 0.792612 -139.515 -18.235 36.729 TIMING: 270280 CPU: 857.52, 0.00311814/step Wall: 857.52, 0.00311814/step, 0.198972 hours remaining, 238.515625 MB of memory in use. ENERGY: 270280 4020.5508 20395.7674 14588.6112 230.8050 -203401.1141 3237.7379 110.9670 0.0000 52157.1722 -108659.5027 299.7480 -160816.6750 -108289.2645 298.6352 5.6156 29.0629 765358.6346 23.9812 24.3848 PRESSURE: 270320 -156.218 241.078 -27.3507 229.474 59.812 213.508 73.5939 153.467 -28.369 GPRESSURE: 270320 -201.24 121.606 -39.3265 52.9524 180.05 235.788 164.233 67.0455 -10.6875 PRESSAVG: 270320 -16.0576 61.4103 -36.1219 53.4309 25.8599 53.832 46.507 2.73443 -57.3665 GPRESSAVG: 270320 -14.3083 57.3967 -39.3692 49.9776 27.8429 61.3637 44.6982 -13.1275 -60.6263 TIMING: 270320 CPU: 857.645, 0.00311265/step Wall: 857.645, 0.00311265/step, 0.198587 hours remaining, 238.515625 MB of memory in use. ENERGY: 270320 4062.3864 20455.7067 14641.2005 245.8831 -203478.3194 3342.0197 109.9899 0.0000 51905.5802 -108715.5529 298.3021 -160621.1331 -108345.6158 298.8053 -41.5916 -10.6260 764361.2289 -15.8548 -15.6972 PRESSURE: 270360 -126.693 -170.073 43.8248 -198.887 -17.0551 107.542 117.963 18.0539 -442.979 GPRESSURE: 270360 -16.2985 -138.705 94.4758 -151.984 -59.9891 25.4902 62.8921 34.3297 -425.794 PRESSAVG: 270360 50.8474 15.0126 -57.6166 -1.33672 25.3396 194.102 39.8524 111.555 67.1409 GPRESSAVG: 270360 44.0835 25.944 -48.3387 -2.19049 29.282 187.254 34.7247 116.485 69.9869 TIMING: 270360 CPU: 857.77, 0.0031194/step Wall: 857.77, 0.0031194/step, 0.198983 hours remaining, 238.515625 MB of memory in use. ENERGY: 270360 4005.2634 20655.8167 14583.0830 255.5413 -203386.7979 3146.9938 109.5464 0.0000 51858.2983 -108772.2550 298.0304 -160630.5533 -108417.8533 299.1429 -195.5757 -167.3604 765233.5459 47.7760 47.7842 PRESSURE: 270400 210.724 98.8779 154.263 17.0754 239.049 -7.55915 153.73 -72.1407 267.73 GPRESSURE: 270400 300.445 194.899 206.783 52.5167 258.994 3.84211 29.4916 -2.56745 231.937 PRESSAVG: 270400 -4.21019 29.7877 83.5096 -23.0498 -114.606 5.76789 114.491 -74.3446 -16.0547 GPRESSAVG: 270400 4.05091 18.4835 69.9143 -15.6743 -122.836 8.12282 119.046 -70.59 -16.7329 TIMING: 270400 CPU: 857.895, 0.00313504/step Wall: 857.895, 0.00313504/step, 0.199946 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270400 4046.1495 20520.4177 14595.8635 244.4803 -203692.5986 3400.0482 112.4219 0.0000 52073.2414 -108699.9761 299.2656 -160773.2175 -108346.1593 298.6341 239.1675 263.7918 764214.8417 -44.9571 -45.1727 PRESSURE: 270440 34.9524 96.9175 83.0764 -60.4369 122.833 -101.766 30.568 -132.424 429.158 GPRESSURE: 270440 119.57 82.3847 89.0633 2.60851 104.398 -120.89 36.189 -120.206 439.431 PRESSAVG: 270440 61.8831 10.0705 61.4856 -115.376 -78.4994 -19.0982 38.2358 -69.3197 -43.5353 GPRESSAVG: 270440 55.2907 4.39373 81.7934 -109.249 -68.3814 -14.179 37.8656 -68.4864 -45.8199 TIMING: 270440 CPU: 858.019, 0.00309158/step Wall: 858.019, 0.00309158/step, 0.19714 hours remaining, 238.515625 MB of memory in use. ENERGY: 270440 4033.7888 20448.5605 14643.6808 234.5159 -203496.0322 3405.0920 115.1087 0.0000 51898.4962 -108716.7893 298.2614 -160615.2855 -108357.6860 298.9739 195.6476 221.1330 765069.8859 -20.0505 -19.6369 PRESSURE: 270480 38.3665 99.0247 223.982 -69.2839 -241.86 -186.472 139.494 -153.385 -268.984 GPRESSURE: 270480 22.7623 96.0905 200.921 -163.559 -179.795 -148.873 79.5144 -196.246 -231.922 PRESSAVG: 270480 -58.6627 10.5518 19.1109 -158.73 23.6509 -84.6269 -53.0626 -85.2425 -22.4839 GPRESSAVG: 270480 -57.176 26.0062 14.918 -170.62 20.411 -84.5278 -62.2879 -94.4689 -19.6497 TIMING: 270480 CPU: 858.144, 0.0031252/step Wall: 858.144, 0.0031252/step, 0.199249 hours remaining, 238.515625 MB of memory in use. ENERGY: 270480 3961.1779 20639.6170 14650.5267 241.3679 -203173.5506 3090.5044 114.6432 0.0000 51970.9467 -108504.7667 298.6777 -160475.7134 -108145.6075 298.6914 -157.4923 -129.6518 765615.7741 -19.1652 -18.8049 PRESSURE: 270520 -233.861 52.2238 46.407 -60.2213 -64.9008 37.6433 22.9215 92.3814 -259.112 GPRESSURE: 270520 -166.024 67.1741 79.5454 30.2191 -89.9125 74.8035 -103.282 33.4479 -226.602 PRESSAVG: 270520 10.3251 86.046 111.946 -61.1935 -25.6711 8.63402 52.2749 65.5958 35.9641 GPRESSAVG: 270520 10.7664 74.0417 108.731 -47.5914 -30.905 -0.253205 51.5116 80.6877 38.8312 TIMING: 270520 CPU: 858.267, 0.00309535/step Wall: 858.267, 0.00309535/step, 0.197312 hours remaining, 238.515625 MB of memory in use. ENERGY: 270520 4021.5005 20569.6769 14632.6061 246.8495 -203042.5824 2927.3047 105.9732 0.0000 52004.8396 -108533.8318 298.8725 -160538.6715 -108177.4199 298.6226 -185.9579 -160.8460 766361.9611 6.8727 6.2309 PRESSURE: 270560 -495.205 -86.2734 129.285 -112.089 -539.262 -109.388 136.688 -134.247 -175.665 GPRESSURE: 270560 -381.524 -64.6533 151.697 -155.988 -438.196 -130.614 209.623 -152.027 -310.394 PRESSAVG: 270560 -81.7241 -2.43958 -93.9702 -70.2735 47.3437 -67.1872 -92.0647 -60.7885 6.56976 GPRESSAVG: 270560 -79.4418 -0.12282 -92.0859 -74.4276 54.7378 -62.4885 -80.8847 -83.6197 -2.3025 TIMING: 270560 CPU: 858.392, 0.00312027/step Wall: 858.392, 0.00312028/step, 0.198866 hours remaining, 238.515625 MB of memory in use. ENERGY: 270560 4043.8947 20540.7842 14581.6918 246.1392 -203095.6160 3081.5389 112.1201 0.0000 52051.1782 -108438.2689 299.1388 -160489.4471 -108074.0628 298.9637 -403.3771 -376.7047 766476.8179 -9.2702 -9.0022 PRESSURE: 270600 159.264 7.79114 -94.5996 35.78 -16.3997 211.593 -119.77 178.843 91.2007 GPRESSURE: 270600 159.068 49.2585 -158.515 66.3234 -8.38429 114.481 -70.0724 211.725 153.686 PRESSAVG: 270600 46.3861 -73.1208 85.442 -64.2398 -23.4947 -18.5742 73.9737 -51.886 5.10185 GPRESSAVG: 270600 41.517 -64.213 80.4604 -73.1049 -27.2558 -20.4595 66.5899 -33.2587 11.9009 TIMING: 270600 CPU: 858.516, 0.00310141/step Wall: 858.516, 0.0031014/step, 0.197628 hours remaining, 238.515625 MB of memory in use. ENERGY: 270600 3971.1590 20628.9366 14717.7536 241.5102 -203064.2157 3032.7960 102.1257 0.0000 51880.3231 -108489.6116 298.1569 -160369.9347 -108122.0187 298.8164 78.0216 101.4566 765396.1762 9.3311 8.7207 PRESSURE: 270640 58.1493 201.416 343.876 206.449 -28.9072 -304.644 333.214 -341.349 504.072 GPRESSURE: 270640 81.734 148.794 404.698 195.736 4.37118 -313.32 98.3363 -284.219 522.422 PRESSAVG: 270640 50.6229 49.0714 56.1921 73.274 -49.0684 44.4938 32.8639 14.1406 -16.3014 GPRESSAVG: 270640 44.4906 49.1712 53.9248 76.0825 -43.1941 44.5673 37.9037 13.3718 -15.8285 TIMING: 270640 CPU: 858.641, 0.00310427/step Wall: 858.641, 0.00310427/step, 0.197776 hours remaining, 238.515625 MB of memory in use. ENERGY: 270640 4036.1315 20449.4636 14634.5684 224.3060 -203355.8892 3173.1189 107.2515 0.0000 52272.2128 -108458.8365 300.4091 -160731.0493 -108094.5913 299.2177 177.7715 202.8423 765009.0390 -4.9156 -4.8440 PRESSURE: 270680 146.642 157.896 -27.3342 158.792 -8.97219 -234.538 -8.71976 -263.256 415.299 GPRESSURE: 270680 213.264 214.17 -55.6359 188.146 47.593 -258.06 -28.8756 -211.959 369.802 PRESSAVG: 270680 32.7855 24.3292 69.928 23.4749 -121.389 53.7186 68.7909 10.6353 40.2386 GPRESSAVG: 270680 45.8461 21.3669 78.3386 33.3803 -128.879 52.4858 65.7151 7.96372 34.9517 TIMING: 270680 CPU: 858.765, 0.00311178/step Wall: 858.765, 0.00311178/step, 0.198221 hours remaining, 238.515625 MB of memory in use. ENERGY: 270680 4023.3048 20549.4600 14585.6926 256.8040 -203084.3279 3130.1081 112.4705 0.0000 51972.5580 -108453.9300 298.6870 -160426.4880 -108092.1178 298.8248 184.3229 210.2196 764089.5852 -16.1216 -16.0271 PRESSURE: 270720 42.0902 -255.119 -81.116 -269.278 -48.5164 23.0482 23.5197 49.2454 137.831 GPRESSURE: 270720 130.855 -231.645 3.19084 -304.782 4.93148 46.6262 50.5692 -6.2441 82.6207 PRESSAVG: 270720 -46.1532 -31.491 -90.4956 -43.0953 26.2242 -28.1919 -19.1844 -24.8925 12.441 GPRESSAVG: 270720 -49.3205 -32.7531 -95.4286 -60.3199 27.6613 -25.6597 -12.2215 -24.5515 13.3081 TIMING: 270720 CPU: 858.889, 0.00311046/step Wall: 858.889, 0.00311046/step, 0.198102 hours remaining, 238.515625 MB of memory in use. ENERGY: 270720 3910.2841 20611.5346 14634.5975 251.2112 -203367.4732 3289.8656 111.4960 0.0000 52108.9858 -108449.4983 299.4711 -160558.4842 -108086.5150 299.0914 43.8015 72.8024 763541.6435 -2.4960 -2.7837 PRESSURE: 270760 -369.284 51.8465 -131.266 37.5534 47.0798 -39.9849 -96.4439 -7.63754 -276.157 GPRESSURE: 270760 -341.979 126.007 -153.061 51.2935 87.4102 11.2834 -177.038 -13.8204 -288.262 PRESSAVG: 270760 -7.83565 10.4779 -76.9433 1.81224 35.5107 -70.6339 -7.84579 -43.0381 -23.1921 GPRESSAVG: 270760 -3.88 3.36228 -75.0502 13.3521 33.6381 -75.0594 -23.1183 -31.3657 -24.5541 TIMING: 270760 CPU: 859.013, 0.00309081/step Wall: 859.013, 0.00309081/step, 0.196816 hours remaining, 238.515625 MB of memory in use. ENERGY: 270760 3987.7719 20500.3962 14664.1169 258.4330 -202885.5331 2903.4369 110.5788 0.0000 52072.7337 -108388.0658 299.2627 -160460.7995 -108019.0770 299.5641 -199.4537 -180.9438 765526.2375 1.4943 1.7347 PRESSURE: 270800 -29.7876 -101.889 -78.2112 -99.3738 -151.102 92.1326 -92.4518 110.548 -150.005 GPRESSURE: 270800 62.9693 -23.4535 -70.4142 -112.402 -167.118 10.3309 52.492 61.5202 -157.054 PRESSAVG: 270800 71.6285 -73.1231 -0.420292 -83.6086 -66.0454 -67.8858 5.47237 -43.4368 -39.3567 GPRESSAVG: 270800 68.7956 -75.7899 2.67662 -86.7701 -66.0442 -61.687 15.3826 -52.8214 -35.8615 TIMING: 270800 CPU: 859.138, 0.00311959/step Wall: 859.138, 0.00311959/step, 0.198614 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270800 3995.1485 20763.3976 14619.4964 258.5444 -203137.6211 3140.2183 106.8703 0.0000 51913.7993 -108340.1464 298.3493 -160253.9457 -107972.1400 299.3307 -110.2984 -87.0675 765082.1249 -11.2579 -11.0367 PRESSURE: 270840 -525.596 -218.49 211.416 -202.541 -73.5637 -295.357 162.858 -243.643 -156.012 GPRESSURE: 270840 -504.496 -193.971 182.48 -264.566 -10.6031 -151.322 163.662 -167.231 -174.511 PRESSAVG: 270840 -63.1035 -15.1364 67.9892 -3.8618 22.6123 95.1607 32.5692 135.217 -18.5979 GPRESSAVG: 270840 -63.5528 -2.66418 60.605 -6.86228 21.4304 90.279 28.1277 129.231 -18.5119 TIMING: 270840 CPU: 859.262, 0.00310644/step Wall: 859.262, 0.00310644/step, 0.197742 hours remaining, 238.515625 MB of memory in use. ENERGY: 270840 3943.3313 20500.9586 14701.2585 257.4131 -203041.9243 2931.0847 116.7212 0.0000 52184.3546 -108406.8022 299.9042 -160591.1568 -108043.5584 299.0212 -251.7237 -229.8702 765522.7796 -19.6964 -20.2114 PRESSURE: 270880 17.1538 -208.647 199.532 -159.889 -37.0033 -79.1664 156.643 -56.9989 102.343 GPRESSURE: 270880 110.403 -139.52 228.141 -105.138 -63.016 -88.9866 104.44 -109.654 98.2253 PRESSAVG: 270880 41.759 -155.547 148.563 -122.397 11.2729 -69.9137 116.432 -31.8752 6.89604 GPRESSAVG: 270880 38.6049 -165.183 154.911 -113.369 12.3516 -67.7272 115.908 -35.6906 8.36075 TIMING: 270880 CPU: 859.386, 0.00309633/step Wall: 859.386, 0.00309633/step, 0.197064 hours remaining, 238.515625 MB of memory in use. ENERGY: 270880 3978.5090 20545.4966 14642.5921 240.3853 -203368.7216 3243.2296 108.6330 0.0000 52153.6403 -108456.2356 299.7277 -160609.8759 -108093.5607 299.5608 27.4977 48.5375 764575.2849 19.9760 19.7724 PRESSURE: 270920 161.357 135.105 383.455 194.142 -0.233023 -89.1992 304.275 -143.238 60.4315 GPRESSURE: 270920 197.863 -33.1634 197.082 154.181 23.4495 -8.631 164.892 -200.986 86.8221 PRESSAVG: 270920 42.3219 -16.4765 127.118 44.7642 18.1577 -98.3731 57.5857 -113.558 49.7256 GPRESSAVG: 270920 42.1664 -14.9285 118.512 45.3119 17.4356 -97.0155 65.1726 -113.273 50.7571 TIMING: 270920 CPU: 859.51, 0.00310894/step Wall: 859.51, 0.00310893/step, 0.197832 hours remaining, 238.515625 MB of memory in use. ENERGY: 270920 4016.5151 20394.9556 14615.5475 242.0600 -203269.2039 3078.4439 112.3384 0.0000 52389.6949 -108419.6485 301.0843 -160809.3434 -108055.8488 299.3698 73.8519 102.7115 765714.0885 36.7351 36.7864 PRESSURE: 270960 320.225 -47.8785 -216.761 5.08928 139.413 257.83 -214.664 185.647 41.9129 GPRESSURE: 270960 297.059 -28.8332 -263.623 38.8028 143.78 290.927 -170.307 152.223 104.926 PRESSAVG: 270960 -54.277 -3.82592 1.37278 46.7431 21.4589 -7.53264 -46.9718 -66.4872 -25.5486 GPRESSAVG: 270960 -46.7497 4.13301 3.50851 42.7632 20.0606 -16.3395 -49.4692 -49.946 -33.2093 TIMING: 270960 CPU: 859.634, 0.00309431/step Wall: 859.634, 0.0030943/step, 0.196867 hours remaining, 238.515625 MB of memory in use. ENERGY: 270960 3935.5335 20569.1294 14621.7470 254.9008 -202982.8822 3087.5578 116.8604 0.0000 51905.9263 -108491.2270 298.3041 -160397.1532 -108124.9110 299.4981 167.1838 181.9217 765427.2966 -19.4556 -19.9661 PRESSURE: 271000 -107.131 -140.511 -39.315 -115.876 297.268 198.568 20.5818 128.606 -117.212 GPRESSURE: 271000 35.9693 -107.685 -40.2711 -161.14 252.84 155.315 -129.679 175.828 -126.649 PRESSAVG: 271000 -54.7969 2.363 -3.50033 39.2943 36.9583 141.203 32.5601 62.6729 2.38664 GPRESSAVG: 271000 -63.5278 -7.59324 -12.1984 39.8142 44.3862 145.159 34.9845 41.727 4.55152 TIMING: 271000 CPU: 859.76, 0.00314144/step Wall: 859.76, 0.00314144/step, 0.199831 hours remaining, 238.515625 MB of memory in use. ENERGY: 271000 4015.9745 20312.2484 14598.2322 258.1665 -203174.9880 3290.8780 110.7397 0.0000 52071.5524 -108517.1964 299.2559 -160588.7488 -108160.3379 298.8319 24.3082 54.0533 765737.8602 -5.1506 -4.8634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 271000 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: 271040 -2.35468 80.8366 49.032 46.911 69.9482 145.643 116.316 97.7687 238.946 GPRESSURE: 271040 -51.8784 44.4737 1.37024 99.7725 207.264 212.028 113.661 88.4425 206.892 PRESSAVG: 271040 -0.974732 -9.78522 -77.7927 -7.11536 -17.6771 8.32744 -14.6049 -45.2339 -26.9891 GPRESSAVG: 271040 0.48455 -2.31171 -69.1491 -8.9212 -21.0588 14.0263 -8.59938 -30.8344 -24.7901 TIMING: 271040 CPU: 859.953, 0.00483461/step Wall: 859.953, 0.00483461/step, 0.307481 hours remaining, 238.515625 MB of memory in use. ENERGY: 271040 3955.4312 20426.9955 14618.1392 240.7946 -203082.8777 3125.2275 110.1643 0.0000 52142.7998 -108463.3255 299.6654 -160606.1253 -108102.9883 298.5547 102.1798 120.7590 764714.3941 -15.2137 -15.1214 PRESSURE: 271080 -82.4217 -157.781 -140.853 -212.769 134.497 114.259 -68.8732 146.286 87.6327 GPRESSURE: 271080 -7.49411 -155.021 -163.543 -289.699 168.605 28.9379 -77.3462 16.5022 76.5125 PRESSAVG: 271080 74.5603 104.047 -61.8399 54.7934 24.4834 46.9443 11.5606 43.4543 2.67687 GPRESSAVG: 271080 73.5426 108.218 -58.5495 55.5017 29.0548 45.7376 8.1665 41.8959 0.810798 TIMING: 271080 CPU: 860.078, 0.00311473/step Wall: 860.078, 0.00311473/step, 0.198062 hours remaining, 238.515625 MB of memory in use. ENERGY: 271080 3965.9452 20498.1002 14643.6682 248.9541 -203095.4244 3162.3660 114.2614 0.0000 52036.2680 -108425.8612 299.0531 -160462.1292 -108063.6556 299.4828 46.5693 79.2079 765002.0533 33.9069 34.4694 PRESSURE: 271120 402.862 -302.423 6.68275 -328.468 0.996894 27.5069 40.1253 126.242 393.593 GPRESSURE: 271120 398.886 -173.439 22.7989 -291.396 -0.188 40.0844 107.881 163.082 467.111 PRESSAVG: 271120 -145.467 -18.9504 59.4991 -58.1174 69.6161 -59.639 108.716 21.8563 -6.26223 GPRESSAVG: 271120 -145.777 -14.0319 55.1768 -63.7451 67.4635 -54.7367 102.116 16.0458 -5.67548 TIMING: 271120 CPU: 860.202, 0.0031059/step Wall: 860.202, 0.0031059/step, 0.197466 hours remaining, 238.515625 MB of memory in use. ENERGY: 271120 3954.3169 20376.5307 14682.1883 254.9503 -203086.4587 3149.5576 110.1907 0.0000 52108.4748 -108450.2493 299.4681 -160558.7241 -108086.1756 299.0823 265.8172 288.6030 764853.5463 -27.3710 -27.9962 PRESSURE: 271160 -308.733 55.5109 197.118 60.7693 372.474 4.81748 176.132 59.032 -72.801 GPRESSURE: 271160 -169.689 111.365 131.191 -0.891808 391.806 -12.6165 113.614 9.19756 -155.904 PRESSAVG: 271160 -18.3573 -75.2805 38.2901 -79.7338 59.2488 -3.62824 42.618 75.3127 42.0576 GPRESSAVG: 271160 -16.031 -89.6921 41.8225 -75.8915 59.6119 -21.8458 48.1513 84.7147 40.5681 TIMING: 271160 CPU: 860.326, 0.00309474/step Wall: 860.326, 0.00309474/step, 0.196722 hours remaining, 238.515625 MB of memory in use. ENERGY: 271160 3932.0771 20525.1840 14700.7393 258.6190 -203189.8342 3179.7713 111.1200 0.0000 52013.5119 -108468.8115 298.9224 -160482.3234 -108111.6789 298.5986 -3.0201 22.0709 764516.9955 27.6497 28.0497 PRESSURE: 271200 169.365 -111.576 -139.825 -54.2472 -121.52 232.406 -127.871 239.044 286.197 GPRESSURE: 271200 210.727 -71.0351 -67.7586 -36.988 -126.987 243.279 -107.801 212.315 293.112 PRESSAVG: 271200 40.0837 -14.0148 -106.74 15.1003 96.1388 38.3724 -116.94 64.8398 20.4438 GPRESSAVG: 271200 44.7642 -11.3323 -106.33 20.5347 92.4424 46.9169 -119.133 67.7877 17.8179 TIMING: 271200 CPU: 860.449, 0.00307153/step Wall: 860.449, 0.00307153/step, 0.195213 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 271200 3890.5217 20456.0505 14670.0200 253.3542 -203136.5444 3124.7574 111.4754 0.0000 52121.0055 -108509.3597 299.5401 -160630.3652 -108140.4041 299.7116 111.3474 125.6171 765083.7262 52.2221 51.6748 PRESSURE: 271240 293.666 -97.4565 -55.6467 -38.7367 62.5678 -11.1856 -34.9702 -32.4619 56.9212 GPRESSURE: 271240 207.5 -82.0874 -1.52091 -67.9816 143.976 -34.7489 -72.9857 35.9702 144.662 PRESSAVG: 271240 91.987 55.4239 -67.8712 109.033 -137.673 171.828 -55.1634 160.098 -29.2426 GPRESSAVG: 271240 91.3983 53.6427 -71.7327 105.774 -140.109 176.617 -53.573 157.791 -23.4152 TIMING: 271240 CPU: 860.572, 0.00308436/step Wall: 860.572, 0.00308436/step, 0.195994 hours remaining, 238.515625 MB of memory in use. ENERGY: 271240 4001.7114 20529.5617 14689.4170 239.7024 -202750.8680 2926.5086 112.7061 0.0000 51855.0059 -108396.2548 298.0114 -160251.2607 -108040.6429 298.9081 137.7183 165.3795 766001.9185 -24.9761 -24.0420 PRESSURE: 271280 120.504 -53.8846 -187.61 -25.8467 272.486 111.211 -145.627 107.209 -59.1147 GPRESSURE: 271280 143.615 -133.03 -6.21617 -122.578 311.204 157.888 -200.204 98.3572 -44.8143 PRESSAVG: 271280 91.7534 -35.3911 -8.76838 17.1948 -143.991 39.148 23.2739 25.8387 -13.3185 GPRESSAVG: 271280 84.6864 -30.7865 -8.69498 17.4875 -138.257 39.864 23.6613 15.9698 -12.5442 TIMING: 271280 CPU: 860.696, 0.00311142/step Wall: 860.696, 0.00311143/step, 0.197679 hours remaining, 238.515625 MB of memory in use. ENERGY: 271280 3985.5744 20475.4237 14686.4925 246.1042 -203030.3993 3092.8537 108.0403 0.0000 52120.3702 -108315.5402 299.5365 -160435.9105 -107944.5809 299.0263 111.2917 136.6682 765210.4528 -21.8521 -22.0383 PRESSURE: 271320 220.796 97.5633 -136.584 42.7109 383.067 -93.0915 -68.8992 -152.828 -447.586 GPRESSURE: 271320 223.305 15.4931 -146.012 142.071 421.204 -17.57 -91.966 -35.561 -421.131 PRESSAVG: 271320 -66.7006 48.0792 -90.038 29.3127 7.37337 -27.641 -30.4638 -68.1527 -34.9497 GPRESSAVG: 271320 -60.603 33.1352 -87.9396 42.3345 2.95429 -31.1208 -22.8319 -63.4764 -36.8288 TIMING: 271320 CPU: 860.821, 0.00310259/step Wall: 860.821, 0.00310258/step, 0.197083 hours remaining, 238.515625 MB of memory in use. ENERGY: 271320 3887.2986 20459.3479 14713.9845 225.9077 -203039.4518 3249.6615 118.4691 0.0000 52141.7416 -108243.0409 299.6593 -160384.7825 -107868.9144 298.9377 52.0924 74.4594 766307.1527 -31.4256 -31.4925 PRESSURE: 271360 240.902 147.158 46.4959 74.2486 -410.43 -5.27321 83.0918 -50.9731 -480.405 GPRESSURE: 271360 217.863 141.609 182.157 15.0648 -300.782 -41.5487 87.4231 -50.0765 -496.477 PRESSAVG: 271360 -0.799539 42.2306 93.2975 -21.7489 86.4467 -85.0118 150.839 -137.384 -2.56207 GPRESSAVG: 271360 -3.79088 51.211 89.2426 -36.9179 90.3187 -85.0405 145.48 -141.127 -3.5195 TIMING: 271360 CPU: 860.945, 0.00311185/step Wall: 860.945, 0.00311186/step, 0.197638 hours remaining, 238.515625 MB of memory in use. ENERGY: 271360 3893.1208 20447.7023 14697.3408 232.2853 -202786.1118 2973.7884 123.7420 0.0000 52129.4356 -108288.6967 299.5886 -160418.1323 -107917.5773 299.0418 -216.6443 -193.1318 766593.0380 27.6950 27.6695 PRESSURE: 271400 57.3002 137.091 198.72 33.2692 76.6866 27.6164 202.559 -50.7046 182.115 GPRESSURE: 271400 104.597 176.887 168.244 9.63255 91.7488 4.23884 32.869 -18.0586 192.281 PRESSAVG: 271400 -92.7922 172.411 115.639 78.7437 68.7214 -49.095 122.246 -112.102 2.56532 GPRESSAVG: 271400 -90.5854 174.263 122.616 82.0333 63.5491 -50.2053 120.482 -107.978 4.24 TIMING: 271400 CPU: 861.069, 0.00310345/step Wall: 861.069, 0.00310345/step, 0.197069 hours remaining, 238.515625 MB of memory in use. ENERGY: 271400 3903.9721 20446.2456 14738.6541 236.9271 -202886.8828 2982.1335 116.9733 0.0000 52266.6669 -108195.3101 300.3773 -160461.9771 -107833.2955 299.5057 105.3673 129.5421 765598.9692 -7.1685 -7.5987 PRESSURE: 271440 -84.0673 -5.17852 -15.9796 -71.2226 -243.138 -348.774 -9.46468 -312.251 -317.974 GPRESSURE: 271440 -91.2295 -93.146 63.9879 -149.182 -153.128 -345.332 -47.7511 -306.544 -301.427 PRESSAVG: 271440 -13.6352 94.3778 66.3319 4.44358 -51.6243 -70.8074 67.7111 -94.758 -3.62656 GPRESSAVG: 271440 -21.551 99.0012 68.2141 -1.0956 -44.0646 -64.497 61.5388 -94.1697 -1.77516 TIMING: 271440 CPU: 861.193, 0.00310399/step Wall: 861.193, 0.00310398/step, 0.197068 hours remaining, 238.515625 MB of memory in use. ENERGY: 271440 3992.4418 20518.8207 14654.5906 225.7026 -202891.2027 3168.3522 128.5764 0.0000 51971.7924 -108230.9259 298.6826 -160202.7183 -107872.8455 299.7136 -215.0600 -181.9281 766968.6925 -22.9620 -22.4636 PRESSURE: 271480 28.9902 68.5529 82.0507 45.5897 -293.038 -188.738 147.127 -76.6427 -85.7713 GPRESSURE: 271480 58.5833 115.423 43.3686 79.9119 -256.854 -289.596 90.665 -64.2969 -91.2618 PRESSAVG: 271480 36.4463 -29.0983 89.9868 -74.3609 -1.85015 -255.124 128.264 -172.11 44.1439 GPRESSAVG: 271480 39.7601 -38.4944 85.1919 -71.205 -7.329 -262.409 137.808 -167.919 45.1741 TIMING: 271480 CPU: 861.317, 0.0030995/step Wall: 861.317, 0.0030995/step, 0.19675 hours remaining, 238.515625 MB of memory in use. ENERGY: 271480 3963.0860 20602.2790 14675.3172 250.8364 -202938.6075 2913.9244 125.9163 0.0000 52187.0678 -108220.1805 299.9198 -160407.2483 -107863.6149 300.5419 -116.6063 -96.5107 765945.2874 26.2467 25.8684 PRESSURE: 271520 -140.496 -25.9175 -74.8232 6.22871 59.0779 -297.781 94.1538 -170.291 34.4759 GPRESSURE: 271520 -127.817 -35.5711 -65.2309 -14.9919 106.433 -243.245 214.01 -213.173 69.1935 PRESSAVG: 271520 -28.1537 -74.3278 -110.964 -62.8654 92.9671 -83.0883 10.2511 44.322 33.2801 GPRESSAVG: 271520 -25.0395 -72.5131 -117.405 -59.2977 95.3508 -81.6347 10.9735 38.2284 28.9873 TIMING: 271520 CPU: 861.442, 0.00312173/step Wall: 861.442, 0.00312174/step, 0.198126 hours remaining, 238.515625 MB of memory in use. ENERGY: 271520 3949.5792 20463.0690 14608.3303 243.6969 -202929.1018 3177.1172 117.4153 0.0000 52160.3954 -108209.4986 299.7665 -160369.8940 -107835.0917 299.8314 -15.6474 15.9366 765560.8657 32.6978 33.0995 PRESSURE: 271560 292.958 -93.8282 -66.0802 -59.7387 356.367 -283.514 60.1329 -196.065 150.249 GPRESSURE: 271560 329.132 -96.5201 -58.5063 -57.3254 395.706 -269.771 14.1201 -210.973 127.032 PRESSAVG: 271560 -79.5949 22.3117 -71.0391 55.015 92.318 -132.956 78.7844 -23.5566 -22.8027 GPRESSAVG: 271560 -75.5686 24.0307 -68.5745 51.956 91.3525 -126.865 76.2652 -19.6654 -27.1998 TIMING: 271560 CPU: 861.566, 0.00309933/step Wall: 861.566, 0.00309933/step, 0.19667 hours remaining, 238.515625 MB of memory in use. ENERGY: 271560 3908.2073 20384.6237 14755.8263 239.7437 -202711.2463 3019.9120 114.7586 0.0000 52079.6636 -108208.5110 299.3025 -160288.1747 -107831.3175 299.3949 266.5245 283.9567 765436.5005 -3.3599 -3.8053 PRESSURE: 271600 -61.2038 -131.047 -89.9651 -104.112 -17.1425 -112.115 -5.9156 -56.48 271.813 GPRESSURE: 271600 10.7243 -110.182 -78.0919 -138.39 44.8622 -30.3652 -15.1456 -159.168 227.075 PRESSAVG: 271600 4.83651 48.7071 -77.5275 83.2654 44.6259 -21.4496 29.0869 43.0396 -3.5811 GPRESSAVG: 271600 0.514958 52.4544 -73.6096 86.8109 45.0553 -30.0358 31.1593 39.4617 -0.17163 TIMING: 271600 CPU: 861.69, 0.00310934/step Wall: 861.69, 0.00310934/step, 0.19727 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 271600 3999.8958 20286.8180 14751.4073 234.3834 -202888.3860 2935.2202 121.6661 0.0000 52342.9815 -108216.0137 300.8158 -160558.9952 -107854.5781 299.9510 64.4890 94.2206 764721.8297 15.2938 15.1329 PRESSURE: 271640 -172.494 -138.146 -77.1231 -113.175 -184.013 161.865 -81.7638 129.754 -110.676 GPRESSURE: 271640 -207.932 -80.5585 -81.4767 -136.259 -130.789 75.447 17.0029 50.8539 -63.4288 PRESSAVG: 271640 -94.1117 -71.113 21.9618 -45.6328 96.2315 -3.41246 59.0354 15.4789 28.5547 GPRESSAVG: 271640 -97.311 -82.2285 24.8976 -39.6179 94.1567 -0.278808 49.9819 26.5954 33.3955 TIMING: 271640 CPU: 861.814, 0.00308163/step Wall: 861.814, 0.00308163/step, 0.195478 hours remaining, 238.515625 MB of memory in use. ENERGY: 271640 3990.5907 20400.0845 14621.5254 267.1942 -202953.7601 3142.6689 123.4680 0.0000 52253.5913 -108154.6371 300.3021 -160408.2284 -107787.9949 299.9672 -155.7275 -134.0501 764438.8705 10.2248 10.0804 PRESSURE: 271680 111.753 -109.282 216.671 -82.5948 300.4 145.873 140.794 58.8738 160.141 GPRESSURE: 271680 204.712 -68.8608 177.972 -168.002 251.434 234.391 58.0329 60.9392 192.889 PRESSAVG: 271680 -3.84926 24.7014 -24.7078 50.453 -34.5611 164.296 -69.026 88.2112 51.607 GPRESSAVG: 271680 -4.50753 28.0455 -32.1255 47.1568 -38.4464 163.319 -61.5348 77.6447 56.1254 TIMING: 271680 CPU: 861.937, 0.00309033/step Wall: 861.937, 0.00309033/step, 0.195996 hours remaining, 238.515625 MB of memory in use. ENERGY: 271680 4005.2500 20460.4779 14652.0965 250.3421 -202791.1802 2847.0467 126.9641 0.0000 52298.6562 -108150.3467 300.5611 -160449.0029 -107786.0860 300.2325 190.7650 216.3450 764330.2400 4.3989 4.3905 PRESSURE: 271720 234.379 120.501 116.785 150.313 86.2044 -77.4407 38.1789 -110.235 412.225 GPRESSURE: 271720 247.888 120.643 87.7186 81.6181 181.224 -93.3476 171.752 -88.5728 378.216 PRESSAVG: 271720 6.83016 17.4137 121.584 42.9994 -76.7654 133.264 43.3532 78.6704 -32.9599 GPRESSAVG: 271720 8.17986 24.9521 115.01 36.6071 -70.0307 125.386 41.7198 85.1297 -41.3692 TIMING: 271720 CPU: 862.061, 0.00310177/step Wall: 862.061, 0.00310177/step, 0.196687 hours remaining, 238.515625 MB of memory in use. ENERGY: 271720 3915.5088 20484.7603 14646.2244 243.4891 -202345.8041 2816.7040 117.0778 0.0000 51935.1025 -108186.9372 298.4717 -160122.0397 -107832.0289 299.3890 244.2692 269.1092 764206.3418 -34.2984 -34.4067 PRESSURE: 271760 319.239 47.4975 95.2174 86.9551 413.195 192.08 5.47847 189.499 213.635 GPRESSURE: 271760 382.057 100.916 89.5598 154.111 402.046 199.813 -81.6398 93.8558 244.829 PRESSAVG: 271760 -2.31243 -9.02557 17.7075 18.9032 19.2109 82.5229 -72.4932 56.9724 32.1861 GPRESSAVG: 271760 2.1214 -1.21434 22.1642 21.658 13.7243 84.6198 -64.9182 51.957 32.1303 TIMING: 271760 CPU: 862.185, 0.00308882/step Wall: 862.185, 0.00308882/step, 0.195831 hours remaining, 238.515625 MB of memory in use. ENERGY: 271760 3943.6636 20464.6610 14664.7194 243.0668 -202759.6948 3028.3805 104.1793 0.0000 52095.3640 -108215.6603 299.3928 -160311.0242 -107863.8163 299.1550 315.3564 342.9776 763883.5388 16.3615 15.9920 PRESSURE: 271800 115.311 15.8285 41.7314 64.4704 42.3559 -136.919 9.8199 -174.972 348.18 GPRESSURE: 271800 115.277 -6.78595 28.1099 -92.2513 91.8788 -172.87 56.7004 -51.5945 367.203 PRESSAVG: 271800 21.9136 -27.4085 -12.0291 21.7381 -58.3186 37.7603 -73.2852 17.7683 42.2934 GPRESSAVG: 271800 15.1166 -33.1023 -1.56221 22.898 -54.8644 35.6702 -83.5336 29.4172 46.0389 TIMING: 271800 CPU: 862.31, 0.00312201/step Wall: 862.31, 0.00312201/step, 0.197901 hours remaining, 238.515625 MB of memory in use. ENERGY: 271800 3979.0289 20396.9566 14626.0461 251.8383 -202904.2257 3231.2331 114.6161 0.0000 52013.1872 -108291.3194 298.9205 -160304.5066 -107939.7627 299.5585 168.6159 191.4528 763202.3408 1.9628 2.0970 PRESSURE: 271840 -58.2668 -32.6247 -55.9808 17.1165 77.438 -12.3541 -3.53012 -40.4972 -48.383 GPRESSURE: 271840 18.6663 73.224 25.3821 100.134 13.3236 21.1271 13.9436 -68.1552 6.09579 PRESSAVG: 271840 140.115 -64.4949 -37.1939 -17.4763 -12.0473 -7.30171 -25.2773 -31.979 -10.6588 GPRESSAVG: 271840 142.859 -72.6806 -41.984 -21.8956 -13.236 15.09 -25.2192 -60.6752 -10.9296 TIMING: 271840 CPU: 862.433, 0.00308563/step Wall: 862.433, 0.00308563/step, 0.19556 hours remaining, 238.515625 MB of memory in use. ENERGY: 271840 4014.5176 20471.9509 14672.1357 237.5407 -202436.6710 2666.5674 106.8454 0.0000 52009.5096 -108257.6037 298.8994 -160267.1133 -107907.3186 298.8585 -9.7373 12.6952 764668.2313 39.1363 39.5646 PRESSURE: 271880 -83.3732 34.0163 -155.002 46.7219 -452.059 35.1095 -80.1495 -16.5343 -0.646483 GPRESSURE: 271880 -104.583 115.274 -120.174 -1.48765 -326.229 27.2389 -121.897 -77.9047 -4.50655 PRESSAVG: 271880 100.501 7.87119 50.8851 35.7997 -40.8049 32.8298 109.054 -10.7159 -15.0807 GPRESSAVG: 271880 100.239 20.2615 52.3705 39.3837 -33.8187 13.7495 102.711 14.968 -21.8215 TIMING: 271880 CPU: 862.558, 0.00310928/step Wall: 862.558, 0.00310928/step, 0.197025 hours remaining, 238.515625 MB of memory in use. ENERGY: 271880 3940.3436 20398.0500 14650.5417 238.2818 -202278.8561 2613.0022 107.3371 0.0000 52114.0746 -108217.2250 299.5003 -160331.2996 -107861.9154 299.5526 -178.6928 -145.1061 764805.3001 14.8719 14.8662 PRESSURE: 271920 -303.522 -300.84 38.3783 -334.624 -367.468 305.996 52.3259 321.736 -395.707 GPRESSURE: 271920 -239.674 -183.967 22.8248 -339.984 -383.68 292.793 76.192 373.864 -377.886 PRESSAVG: 271920 55.872 13.6927 0.864704 0.328018 -18.5911 37.5326 56.1596 12.1939 68.9159 GPRESSAVG: 271920 61.8878 15.0024 -4.43996 -7.40587 -31.6774 48.436 72.3863 6.08321 74.7507 TIMING: 271920 CPU: 862.683, 0.00312244/step Wall: 862.683, 0.00312244/step, 0.197824 hours remaining, 238.515625 MB of memory in use. ENERGY: 271920 3962.2829 20411.1724 14681.8384 242.6990 -201901.0202 2403.7334 111.6387 0.0000 51904.7890 -108182.8663 298.2975 -160087.6553 -107827.0113 299.2053 -355.5657 -333.7465 766361.6863 35.3989 34.9870 PRESSURE: 271960 100.289 72.3458 -97.4159 58.9432 47.7381 -103.284 -172.296 -24.9615 -132.565 GPRESSURE: 271960 122.87 79.9233 -118.741 7.81127 120.419 29.6598 -186.803 4.50862 -148.21 PRESSAVG: 271960 -14.8172 -89.1696 -5.48816 -113.432 29.2328 16.0726 -38.085 72.3853 -60.6729 GPRESSAVG: 271960 -22.1816 -93.8035 -0.864231 -101.054 39.0866 9.72349 -47.6994 70.5716 -61.8929 TIMING: 271960 CPU: 862.807, 0.00311024/step Wall: 862.807, 0.00311024/step, 0.197016 hours remaining, 238.515625 MB of memory in use. ENERGY: 271960 3919.2963 20513.5645 14609.5048 224.2426 -202334.7177 2856.0058 116.6607 0.0000 51995.3567 -108100.0863 298.8180 -160095.4430 -107738.7405 299.3835 5.1542 31.6931 764883.3825 -15.4191 -14.9960 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: 272000 -190.388 -166.773 -34.7672 -125.912 -298.272 39.63 -103.309 128.823 79.1892 GPRESSURE: 272000 -78.7987 -159.842 39.293 -237.717 -334.129 34.4263 -78.304 123.123 65.384 PRESSAVG: 272000 59.5701 -18.0863 21.5208 -5.02863 84.2639 23.5698 -54.4788 104.847 73.8952 GPRESSAVG: 272000 59.9263 -30.0263 16.1371 -11.687 83.8496 18.6541 -50.092 107.215 73.564 TIMING: 272000 CPU: 863.013, 0.00514614/step Wall: 863.013, 0.00514614/step, 0.325922 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272000 3963.3155 20353.5977 14690.3610 249.8640 -202473.0046 2900.3135 123.1786 0.0000 51975.1799 -108217.1945 298.7021 -160192.3744 -107849.8530 299.4513 -136.4903 -115.8479 764362.8613 72.5764 72.4466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 272000 PRESSURE: 272040 204.383 -277.233 -252.545 -196.78 290.301 -224.353 -259.521 -148.382 -74.4583 GPRESSURE: 272040 148.315 -133.313 -288.76 -238.804 297.202 -198.497 -104.389 -131.882 65.9324 PRESSAVG: 272040 -105.639 -136.362 -129.789 -72.9235 75.1341 -57.7182 -180.108 24.8947 4.00692 GPRESSAVG: 272040 -104.677 -133.408 -129.924 -76.1463 74.4166 -55.6145 -173.168 21.505 3.41928 TIMING: 272040 CPU: 863.145, 0.00331635/step Wall: 863.145, 0.00331635/step, 0.209999 hours remaining, 238.640625 MB of memory in use. ENERGY: 272040 3944.0460 20473.4947 14676.5158 243.1701 -202511.2481 2953.7798 119.4335 0.0000 51867.8286 -108232.9795 298.0851 -160100.8082 -107881.7377 298.7986 140.0752 170.4830 763557.1085 -8.8325 -8.9471 PRESSURE: 272080 122.331 11.3952 -155.712 106.272 -76.4297 -50.1657 -102.28 -36.5218 45.663 GPRESSURE: 272080 113.353 -18.039 -182.32 -71.5376 30.9259 4.95757 -180.199 -88.8372 11.9982 PRESSAVG: 272080 20.7354 -49.656 -15.3577 43.0478 19.5442 12.9539 7.97427 37.6001 -86.3756 GPRESSAVG: 272080 20.231 -48.6535 -15.2764 51.0529 19.1546 18.2894 -3.8395 38.0309 -85.3916 TIMING: 272080 CPU: 863.27, 0.00310802/step Wall: 863.27, 0.00310802/step, 0.196772 hours remaining, 238.640625 MB of memory in use. ENERGY: 272080 3970.5860 20492.1732 14648.6299 253.2925 -202665.9207 2786.8500 110.3620 0.0000 52186.8517 -108217.1755 299.9186 -160404.0272 -107873.1037 299.3023 30.5215 52.0925 764646.2726 -15.3653 -15.3353 PRESSURE: 272120 284.663 -172.473 -220.078 -138.815 -68.4621 -344.634 -108.378 -339.615 76.5306 GPRESSURE: 272120 274.856 -17.6382 -193 -120.422 -38.2417 -290.269 -229.242 -315.994 125.63 PRESSAVG: 272120 130.989 23.0538 -140.96 81.3062 -61.9336 -114.843 -54.4508 -101.95 14.0625 GPRESSAVG: 272120 127.136 21.967 -141.404 68.2688 -57.5909 -110.036 -52.7104 -107.799 15.3623 TIMING: 272120 CPU: 863.394, 0.00311037/step Wall: 863.394, 0.00311037/step, 0.196886 hours remaining, 238.640625 MB of memory in use. ENERGY: 272120 3930.1460 20619.8683 14611.6312 246.5640 -202230.0785 2755.4367 111.6312 0.0000 51752.6442 -108202.1568 297.4232 -159954.8010 -107845.7373 299.1689 97.5772 120.7481 764937.0132 27.7060 28.3024 PRESSURE: 272160 93.0418 97.5953 -337.028 65.1334 -392.515 237.958 -252.991 204.897 -255.664 GPRESSURE: 272160 -0.531041 121.416 -329.469 -14.485 -232.141 90.4964 1.17104 140.302 -243.303 PRESSAVG: 272160 77.1026 -27.419 -167.712 -21.9139 -135.242 44.1378 -58.1141 29.9072 50.9691 GPRESSAVG: 272160 84.1993 -19.9878 -162.904 -18.1912 -139.325 34.8341 -61.3793 35.3037 48.0026 TIMING: 272160 CPU: 863.518, 0.00309115/step Wall: 863.518, 0.00309116/step, 0.195636 hours remaining, 238.640625 MB of memory in use. ENERGY: 272160 4036.1012 20334.3242 14632.4616 257.0087 -202529.4681 2972.0360 122.1030 0.0000 51942.0549 -108233.3784 298.5117 -160175.4333 -107876.4855 299.1100 -185.0457 -158.6582 765501.0153 -2.3902 -2.3743 PRESSURE: 272200 -274.155 30.5148 48.1661 -38.0114 -46.8115 -314.093 68.4317 -274.721 -449.821 GPRESSURE: 272200 -289.369 34.0687 21.6703 -11.2077 10.9251 -283.685 123.127 -176.74 -408.709 PRESSAVG: 272200 -68.3652 46.34 -89.6729 -6.10347 62.5431 21.8356 -31.9408 26.1126 -38.0138 GPRESSAVG: 272200 -70.8335 34.9141 -88.4474 0.828755 64.7782 30.1727 -22.4433 31.1441 -37.4758 TIMING: 272200 CPU: 863.642, 0.00311158/step Wall: 863.642, 0.00311158/step, 0.196894 hours remaining, 238.640625 MB of memory in use. ENERGY: 272200 3993.4715 20372.9519 14682.7450 249.2465 -202464.0037 2835.0940 113.6739 0.0000 51963.8815 -108252.9393 298.6371 -160216.8208 -107892.7238 299.0008 -256.9293 -229.0507 765671.7285 -14.6120 -14.5104 PRESSURE: 272240 97.4062 162.491 115.046 63.1216 295.303 -149.175 95.235 -94.042 193.379 GPRESSURE: 272240 30.9401 26.1307 94.3363 54.4809 355.141 -141.198 26.2729 -68.5487 262.81 PRESSAVG: 272240 71.7505 12.4373 -109.694 -72.2917 -6.87522 -38.9852 -119.135 13.0606 -54.9968 GPRESSAVG: 272240 71.0049 19.7952 -111.911 -73.2693 -10.8219 -44.9741 -128.863 7.18589 -50.9463 TIMING: 272240 CPU: 863.767, 0.00310725/step Wall: 863.767, 0.00310725/step, 0.196585 hours remaining, 238.640625 MB of memory in use. ENERGY: 272240 3893.7847 20431.1115 14676.9180 232.8710 -202826.7235 3098.8788 110.9865 0.0000 52127.8730 -108254.3000 299.5796 -160382.1730 -107890.1236 298.6878 195.3626 216.2969 765177.1916 3.2928 3.0789 PRESSURE: 272280 -371.814 97.7405 70.3792 6.49888 -60.0392 -285.2 133.704 -232.597 28.1195 GPRESSURE: 272280 -225.735 283.918 17.7159 82.6115 -99.935 -210.695 111.261 -291.368 1.72363 PRESSAVG: 272280 -27.5984 162.733 26.705 66.8313 44.0847 -157.829 42.1858 -100.038 39.9051 GPRESSAVG: 272280 -23.2751 172.041 27.5743 62.8321 47.3161 -145.898 52.1313 -105.331 33.4677 TIMING: 272280 CPU: 863.891, 0.00312192/step Wall: 863.891, 0.00312192/step, 0.197479 hours remaining, 238.640625 MB of memory in use. ENERGY: 272280 3997.3386 20239.9601 14622.3139 240.9501 -202225.0335 2859.1210 110.4725 0.0000 51962.3520 -108192.5253 298.6284 -160154.8773 -107826.1077 298.9371 -134.5778 -107.9822 767174.1834 18.7971 19.1696 LDB: ============= START OF LOAD BALANCING ============== 877.087 LDB: ============== END OF LOAD BALANCING =============== 877.087 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 877.089 PRESSURE: 272320 97.9331 214.58 -48.3572 117.032 -287.793 246.484 -11.0498 320.713 -669.883 GPRESSURE: 272320 51.1113 250.51 -125.057 -48.49 -257.047 222.173 116.155 231.401 -597.448 PRESSAVG: 272320 -45.494 46.5919 -152.161 -51.2641 -27.0786 23.888 -100.513 91.9831 -14.0933 GPRESSAVG: 272320 -45.3574 31.2976 -151.566 -50.6184 -29.028 13.1621 -109.023 97.0279 -12.5064 TIMING: 272320 CPU: 864.018, 0.00315769/step Wall: 864.018, 0.00315768/step, 0.199706 hours remaining, 240.882812 MB of memory in use. ENERGY: 272320 3978.3500 20550.5308 14641.3610 233.6890 -202630.9316 2761.0580 112.0237 0.0000 52136.6700 -108217.2492 299.6302 -160353.9192 -107850.8447 298.3072 -286.5809 -267.7945 766886.1229 -28.8886 -28.9639 PRESSURE: 272360 20.8112 144.67 -144.485 89.6186 248.986 -122.426 -150.104 -122.372 8.09344 GPRESSURE: 272360 62.1386 97.0333 -111.306 102.795 253.709 -184.063 -199.926 -117.06 48.4713 PRESSAVG: 272360 22.3878 88.0178 -108.114 10.1953 79.3481 -65.6578 -96.069 -31.8774 45.267 GPRESSAVG: 272360 21.9643 99.6917 -111.142 9.21678 80.9751 -65.7754 -87.4975 -29.2946 42.6546 TIMING: 272360 CPU: 864.143, 0.00311884/step Wall: 864.143, 0.00311885/step, 0.197215 hours remaining, 241.085938 MB of memory in use. ENERGY: 272360 4007.9717 20314.2869 14655.8788 243.7188 -202892.8165 3159.2519 110.8800 0.0000 52076.2262 -108324.6021 299.2828 -160400.8283 -107964.5018 299.0642 92.6301 121.4397 766224.4541 49.0010 48.5314 LDB: ============= START OF LOAD BALANCING ============== 877.401 LDB: Largest compute 6994 load 0.029176 is 14.9% of average load 0.195949 LDB: Average compute 0.004384 is 2.2% of average load 0.195949 LDB: TIME 877.404 LOAD: AVG 0.195949 MAX 0.216655 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 241.086 MB LDB: TIME 877.404 LOAD: AVG 0.195949 MAX 0.216655 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 241.086 MB LDB: TIME 877.404 LOAD: AVG 0.195949 MAX 0.216655 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 241.086 MB LDB: ============== END OF LOAD BALANCING =============== 877.407 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 877.411 PRESSURE: 272400 -136.37 -51.3001 86.7988 -55.1742 -3.23253 43.8637 97.4086 79.3688 200.615 GPRESSURE: 272400 -134.797 -148.728 202.454 -34.3729 75.3049 -16.0731 78.608 20.878 206.086 PRESSAVG: 272400 30.286 35.5359 78.2096 11.4283 -30.7446 -119.002 75.8621 -109.819 -12.1459 GPRESSAVG: 272400 28.2145 34.3384 82.8176 9.8653 -28.7379 -116.032 65.1881 -112.364 -11.0454 TIMING: 272400 CPU: 864.278, 0.00339301/step Wall: 864.278, 0.003393/step, 0.214513 hours remaining, 238.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272400 3999.4552 20319.1295 14637.7479 241.1214 -202903.9631 3035.8045 109.6971 0.0000 52236.1661 -108324.8414 300.2020 -160561.0075 -107967.9780 299.4556 20.3374 48.8649 766170.0612 -4.2015 -3.8563 PRESSURE: 272440 33.3391 70.1583 -19.9254 68.2969 39.2422 -36.27 16.5022 8.85828 403.883 GPRESSURE: 272440 144.643 40.7768 -77.3563 123.227 5.89511 15.4366 24.8072 -1.346 401.721 PRESSAVG: 272440 -88.725 4.96559 -96.1049 2.60507 -18.4438 3.53234 -65.611 38.6404 27.9111 GPRESSAVG: 272440 -89.0835 2.70397 -95.578 8.04894 -19.662 2.15032 -63.4204 44.6098 29.0578 TIMING: 272440 CPU: 864.403, 0.00311652/step Wall: 864.403, 0.00311653/step, 0.196999 hours remaining, 238.796875 MB of memory in use. ENERGY: 272440 3911.9927 20457.2996 14653.5207 244.1662 -202942.9896 3359.9242 110.2674 0.0000 51928.6300 -108277.1887 298.4346 -160205.8187 -107914.6586 298.9865 158.8214 184.0863 764629.8666 -26.4192 -26.5625 PRESSURE: 272480 -302.131 -57.3395 83.3527 -62.0811 -187.108 -87.1257 164.347 -31.874 -156.275 GPRESSURE: 272480 -246.57 -103.46 149.35 -158.74 -81.0185 -118.4 225.981 33.7429 -236.453 PRESSAVG: 272480 124.84 -28.1071 -60.2585 -29.7176 13.016 -4.87766 12.1126 47.8059 -7.69431 GPRESSAVG: 272480 128.047 -35.3597 -70.0807 -33.879 7.64868 2.12225 25.7308 39.6772 -6.38912 TIMING: 272480 CPU: 864.527, 0.0031011/step Wall: 864.527, 0.0031011/step, 0.19599 hours remaining, 238.796875 MB of memory in use. ENERGY: 272480 3924.7307 20306.6637 14676.4711 223.7760 -202014.0883 2607.5531 108.9370 0.0000 51966.7712 -108199.1856 298.6537 -160165.9568 -107836.1418 298.9462 -215.1715 -188.0139 766682.7477 43.3872 43.1022 PRESSURE: 272520 252.067 -16.0728 -28.1781 0.172051 -208.947 67.4643 47.9866 80.1365 226.856 GPRESSURE: 272520 253.984 22.9399 -45.9754 123.88 -115.094 -20.858 85.4607 33.7929 207.431 PRESSAVG: 272520 15.3331 -22.2689 66.1952 -14.4346 -105.516 -75.3776 140.258 -33.0995 -1.15651 GPRESSAVG: 272520 10.452 -19.4073 76.9731 -7.61965 -99.1307 -81.2645 135.011 -29.2163 -1.86393 TIMING: 272520 CPU: 864.652, 0.00312897/step Wall: 864.652, 0.00312897/step, 0.197716 hours remaining, 238.957031 MB of memory in use. ENERGY: 272520 3961.5786 20346.0161 14608.3259 262.3696 -202342.8738 2880.0684 116.1399 0.0000 51943.5357 -108224.8395 298.5202 -160168.3753 -107863.3015 298.1512 89.9920 115.4402 765318.8198 -30.4463 -30.1809 PRESSURE: 272560 10.2209 53.6697 139.214 63.3195 215.294 -187.545 146.353 -282.819 310.669 GPRESSURE: 272560 45.0823 16.076 112.259 64.2995 274.833 -222.349 93.6918 -195.828 275.313 PRESSAVG: 272560 68.3267 -16.7408 22.1287 -9.12753 -79.4679 -61.6904 73.9081 -108.73 8.95517 GPRESSAVG: 272560 69.5303 -19.8026 13.3144 -14.4912 -82.0329 -59.2216 60.2396 -111.533 7.67399 TIMING: 272560 CPU: 864.775, 0.00307407/step Wall: 864.775, 0.00307407/step, 0.194213 hours remaining, 238.957031 MB of memory in use. ENERGY: 272560 3944.7034 20430.0057 14652.3468 237.0569 -202689.5181 3106.8444 112.6136 0.0000 52019.8241 -108186.1232 298.9586 -160205.9474 -107818.6055 298.8559 178.7279 198.4095 765871.4010 -0.7287 -1.6096 PRESSURE: 272600 -116.223 18.5885 -199.892 26.6017 230.942 422.203 -258.686 288.69 -278.029 GPRESSURE: 272600 -58.8153 26.3402 -204.187 105.868 229.89 381.384 -136.058 245.651 -264.376 PRESSAVG: 272600 121.609 99.8178 139.096 114.848 1.87048 170.336 106.284 62.2531 -28.6093 GPRESSAVG: 272600 115.441 105.024 145.381 116.297 0.263932 169.691 112.157 58.0125 -22.137 TIMING: 272600 CPU: 864.899, 0.0031098/step Wall: 864.899, 0.0031098/step, 0.196436 hours remaining, 238.957031 MB of memory in use. ENERGY: 272600 4033.6257 20383.2906 14589.1077 251.2122 -202734.2469 2973.7133 112.1811 0.0000 52206.6689 -108184.4475 300.0324 -160391.1164 -107839.1099 299.1539 -54.4369 -31.1005 766691.2838 31.6235 31.1894 PRESSURE: 272640 -155.758 -99.939 189.069 -147.205 -286.163 45.3296 121.316 -108.231 -368.083 GPRESSURE: 272640 -132.093 -127.752 81.9141 -116.751 -209.097 43.4226 223.915 28.8902 -391.728 PRESSAVG: 272640 98.9023 -11.5608 75.5146 -35.3222 6.062 102.11 0.226569 -35.6965 -17.208 GPRESSAVG: 272640 107.771 -12.8359 74.1674 -35.3136 6.10281 105.396 4.06156 -27.0527 -24.8074 TIMING: 272640 CPU: 865.024, 0.00310933/step Wall: 865.024, 0.00310933/step, 0.196371 hours remaining, 238.957031 MB of memory in use. ENERGY: 272640 4045.6416 20491.9662 14718.1477 238.1366 -202639.1134 3001.1601 116.5909 0.0000 51866.2775 -108161.1928 298.0762 -160027.4703 -107809.5545 299.3154 -270.0016 -244.3058 766468.7674 29.2521 29.6889 PRESSURE: 272680 84.685 195.413 211.12 107.333 -580.759 152.123 203.761 50.1558 -33.5692 GPRESSURE: 272680 16.1833 194.454 177.495 199.845 -437.717 92.5579 82.7556 33.0428 -16.8871 PRESSAVG: 272680 96.8289 64.8539 74.4214 -8.16701 -73.5274 56.824 38.7437 -79.3977 5.24697 GPRESSAVG: 272680 89.2253 70.8085 80.8672 -10.6239 -66.9069 53.5453 33.5161 -86.735 6.45645 TIMING: 272680 CPU: 865.148, 0.00310949/step Wall: 865.148, 0.00310949/step, 0.196347 hours remaining, 238.957031 MB of memory in use. ENERGY: 272680 4031.8409 20277.7795 14687.3331 264.4438 -202329.2498 2742.1356 109.9264 0.0000 52088.5318 -108127.2586 299.3535 -160215.7905 -107765.7580 299.3247 -176.5477 -146.1401 766287.0492 9.5161 9.5916 PRESSURE: 272720 42.4342 169.88 -65.5059 123.137 -120.226 -193.201 -27.0381 -173.168 121.99 GPRESSURE: 272720 157.927 222.368 -22.0966 144.114 -113.635 -152.312 -44.4776 -103.374 65.2 PRESSAVG: 272720 30.7959 -31.7207 -44.2486 -99.3405 4.61133 -43.0644 -28.126 -90.5037 14.7266 GPRESSAVG: 272720 39.0934 -32.1534 -49.0982 -97.601 -9.35699 -43.7934 -24.6766 -85.9156 18.942 TIMING: 272720 CPU: 865.272, 0.0031052/step Wall: 865.272, 0.0031052/step, 0.196042 hours remaining, 238.957031 MB of memory in use. ENERGY: 272720 3932.9734 20486.4550 14679.5228 253.7766 -202528.0572 2778.6088 108.1158 0.0000 52147.0462 -108141.5586 299.6898 -160288.6048 -107775.9829 299.7815 14.7327 36.4974 766234.0381 16.7113 16.2261 PRESSURE: 272760 -49.98 -18.0446 157.483 14.5962 -76.4216 172.709 222.815 282.225 -460.395 GPRESSURE: 272760 -22.882 76.8131 226.505 -51.7703 12.9702 63.4218 196.935 254.185 -515.711 PRESSAVG: 272760 107.495 66.4118 -5.68397 60.2277 -64.4363 25.8796 47.0181 92.5244 22.9325 GPRESSAVG: 272760 101.722 59.4482 -12.055 67.2431 -53.9019 25.2262 43.5474 91.9379 17.954 TIMING: 272760 CPU: 865.397, 0.00310435/step Wall: 865.397, 0.00310435/step, 0.195953 hours remaining, 239.160156 MB of memory in use. ENERGY: 272760 4018.9385 20503.7298 14652.5630 244.7049 -202726.2038 3076.4945 112.1064 0.0000 52016.7593 -108100.9074 298.9410 -160117.6667 -107741.2794 299.7817 -195.5988 -175.2076 766667.0852 21.9969 21.9248 PRESSURE: 272800 211.534 -32.4075 -78.0379 20.1165 262.056 -139.526 -0.172685 34.8423 -84.8263 GPRESSURE: 272800 200.408 -104.652 -100.163 40.7826 274.941 -149.236 152.187 27.8605 -4.69291 PRESSAVG: 272800 10.867 -19.0632 -6.89853 30.4298 -154.073 6.8041 70.5199 147.248 -57.0036 GPRESSAVG: 272800 10.6753 -12.948 3.00962 21.0253 -156.333 1.47368 72.3303 151.348 -54.1594 TIMING: 272800 CPU: 865.521, 0.00310261/step Wall: 865.521, 0.00310261/step, 0.195809 hours remaining, 239.160156 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: 272800 3948.3060 20373.7665 14581.3434 239.0962 -202272.6369 2759.7917 114.1989 0.0000 52073.2158 -108182.9186 299.2655 -160256.1344 -107829.5661 298.9190 129.5879 156.8853 767521.2538 -66.7366 -66.6057 PRESSURE: 272840 43.1946 336.057 -39.8459 351.504 171.391 -143.391 23.813 -10.3836 130.759 GPRESSURE: 272840 12.0629 303.165 -99.1047 260.208 212.398 -217.538 81.7794 -40.0815 191.962 PRESSAVG: 272840 -32.331 98.0271 -97.6828 136.409 58.8632 -30.2008 -32.6841 136.022 -29.571 GPRESSAVG: 272840 -28.1742 99.5169 -107.158 134.023 57.7004 -32.918 -25.3416 133.49 -31.7571 TIMING: 272840 CPU: 865.646, 0.00312468/step Wall: 865.646, 0.00312468/step, 0.197167 hours remaining, 239.160156 MB of memory in use. ENERGY: 272840 3903.5252 20409.3892 14665.0816 250.3357 -202778.3038 3067.9295 115.9819 0.0000 52161.6488 -108204.4121 299.7737 -160366.0609 -107842.7472 299.3361 115.1152 138.8077 767688.3086 -1.0129 -0.7436 PRESSURE: 272880 -44.9432 -18.9049 -4.06418 -42.5543 -151.178 -212.7 9.18701 -217.923 37.5476 GPRESSURE: 272880 -66.8306 -92.1315 -15.8573 18.3505 -79.6754 -159.042 -33.7443 -142.82 72.9419 PRESSAVG: 272880 -52.9895 106.422 27.4028 103.925 -37.7996 8.56163 76.7954 69.4843 67.4071 GPRESSAVG: 272880 -57.016 99.5768 27.3516 110.99 -38.5626 17.7021 74.6032 68.2861 70.3526 TIMING: 272880 CPU: 865.769, 0.00309049/step Wall: 865.769, 0.00309049/step, 0.194976 hours remaining, 239.160156 MB of memory in use. ENERGY: 272880 4046.7705 20337.7069 14633.9488 247.3114 -202563.1005 2974.9644 112.9933 0.0000 52059.3977 -108150.0076 299.1861 -160209.4053 -107790.9357 299.2426 -52.8580 -24.5214 768417.5728 -7.7940 -8.4086 PRESSURE: 272920 -227.482 -77.3547 90.6203 -119.562 -268.998 161.032 110.805 38.1665 234.233 GPRESSURE: 272920 -141.842 -63.841 153.087 -144.892 -193.695 82.5565 161.398 7.74716 149.38 PRESSAVG: 272920 10.5652 88.8772 132.239 57.1157 -6.14271 71.5538 132.214 14.1334 -39.1198 GPRESSAVG: 272920 13.4312 87.6076 135.941 61.0012 -5.48966 79.0899 128.013 19.3939 -42.6109 TIMING: 272920 CPU: 865.894, 0.00310486/step Wall: 865.894, 0.00310486/step, 0.195848 hours remaining, 239.160156 MB of memory in use. ENERGY: 272920 4011.9210 20311.1396 14613.6147 255.6431 -202608.8878 2902.2567 122.5178 0.0000 52178.0421 -108213.7529 299.8679 -160391.7950 -107846.9265 299.6646 -87.4158 -62.0522 767414.8432 -11.5658 -11.5565 PRESSURE: 272960 67.9638 153.148 -215.62 102.543 -158.042 85.994 -141.597 -82.9264 375.191 GPRESSURE: 272960 13.5793 88.3022 -117.35 75.7769 -43.3773 43.5086 -90.6415 -24.5878 400.735 PRESSAVG: 272960 -74.9023 74.9625 -24.4489 25.0297 -45.1735 73.2174 14.6775 -82.6101 -2.32702 GPRESSAVG: 272960 -84.921 74.0216 -24.367 32.5839 -39.1727 71.5583 16.0931 -84.6748 1.9709 TIMING: 272960 CPU: 866.017, 0.00308544/step Wall: 866.017, 0.00308544/step, 0.194588 hours remaining, 239.160156 MB of memory in use. ENERGY: 272960 4038.6653 20268.9750 14641.8616 241.4208 -202695.8370 2908.7018 108.9445 0.0000 52239.6809 -108247.5870 300.2222 -160487.2679 -107891.3479 299.2291 95.0376 123.6458 766952.6957 -40.8009 -40.7076 WRITING VELOCITIES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 273000 WRITING COORDINATES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART COORDINATES PRESSURE: 273000 -65.8303 -11.0223 -30.779 -29.3619 192.274 -72.1363 55.8793 -173.77 110.989 GPRESSURE: 273000 73.0529 17.7759 -15.6463 -52.1835 179.824 -65.0893 -46.7552 -89.3845 78.8901 PRESSAVG: 273000 24.6254 -64.5817 -95.4885 -95.5948 -75.1711 109.441 -8.93276 -33.8783 21.8869 GPRESSAVG: 273000 36.221 -65.3961 -90.3885 -101.919 -79.4103 104.415 -8.53463 -37.0281 15.398 TIMING: 273000 CPU: 866.213, 0.00490517/step Wall: 866.213, 0.00490517/step, 0.309298 hours remaining, 239.160156 MB of memory in use. ENERGY: 273000 3971.2788 20464.0356 14608.6346 256.4183 -202721.0199 3003.5198 108.7049 0.0000 52065.0858 -108243.3420 299.2188 -160308.4278 -107885.9892 299.5416 79.1441 110.5889 766793.0661 -9.5530 -9.2638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 273000 PRESSURE: 273040 465.524 -218.859 -26.621 -249.494 103.632 61.4598 46.5312 16.7537 450.865 GPRESSURE: 273040 430.723 -151.191 -96.4169 -274.203 169.299 85.617 32.9426 -84.1105 484.199 PRESSAVG: 273040 86.7992 9.35907 -121.352 -13.4999 -60.785 106.482 -43.7021 32.349 -60.1071 GPRESSAVG: 273040 83.8732 18.1118 -120.083 -18.8327 -64.1615 101.297 -45.681 43.2667 -54.3558 TIMING: 273040 CPU: 866.44, 0.0056793/step Wall: 866.44, 0.0056793/step, 0.358048 hours remaining, 239.160156 MB of memory in use. ENERGY: 273040 3974.0556 20547.1569 14653.7572 251.2071 -202923.7232 3281.4688 105.8506 0.0000 51888.9982 -108221.2289 298.2068 -160110.2271 -107872.3162 299.1351 340.0069 361.4071 766379.2468 -11.3643 -11.5480 PRESSURE: 273080 -156.247 175.077 31.4337 175.464 167.658 -173.45 64.7847 -182.611 -334.076 GPRESSURE: 273080 -55.1722 131.199 22.0939 241.05 84.4633 -170.721 37.5092 -225.126 -254.108 PRESSAVG: 273080 11.7392 7.12866 -65.3756 -15.2214 7.51116 -67.3205 -11.36 -78.1561 16.4378 GPRESSAVG: 273080 17.7074 -4.27073 -73.4329 -14.2327 4.16134 -66.3721 -3.97282 -88.7774 11.7138 TIMING: 273080 CPU: 866.565, 0.00310749/step Wall: 866.565, 0.00310749/step, 0.195875 hours remaining, 239.160156 MB of memory in use. ENERGY: 273080 4044.8174 20419.7280 14592.3162 234.5642 -202669.8616 2929.4793 103.8878 0.0000 52095.7685 -108249.3002 299.3951 -160345.0688 -107885.3326 299.6295 -107.5547 -74.9389 765464.2239 11.8961 11.1942 PRESSURE: 273120 -137.476 1.30128 232.697 19.0491 -83.7358 -66.2973 289.173 -68.4801 -81.7905 GPRESSURE: 273120 -123.143 81.5947 241.517 67.3938 -140.225 -60.9429 270.49 -37.1509 30.097 PRESSAVG: 273120 99.664 53.6897 12.1276 61.3943 1.84246 8.71056 52.785 -8.02457 30.1732 GPRESSAVG: 273120 84.7673 57.9389 13.9099 60.6427 7.05499 9.40443 45.9605 -12.925 40.6418 TIMING: 273120 CPU: 866.689, 0.0031112/step Wall: 866.689, 0.0031112/step, 0.196075 hours remaining, 239.160156 MB of memory in use. ENERGY: 273120 4011.8181 20423.1352 14634.8345 258.7357 -202680.6337 2891.0020 115.7763 0.0000 52150.2047 -108195.1274 299.7079 -160345.3321 -107832.7561 299.9277 -101.0007 -77.7568 765655.8325 43.8932 44.1547 PRESSURE: 273160 -75.6052 93.388 -241.515 84.5431 -346.864 -97.0444 -129.823 -52.2954 14.3024 GPRESSURE: 273160 72.6012 127.277 -185.512 154.828 -308.987 -123.46 -178.653 -20.1396 -80.1543 PRESSAVG: 273160 121.373 90.2981 -50.3972 95.6074 -50.9479 -45.944 41.5022 -5.85111 42.1509 GPRESSAVG: 273160 128.357 81.6387 -53.3322 105.789 -53.1052 -41.3602 47.6778 7.32783 34.5393 TIMING: 273160 CPU: 866.813, 0.00310492/step Wall: 866.813, 0.00310492/step, 0.195644 hours remaining, 239.160156 MB of memory in use. ENERGY: 273160 3852.1074 20451.8005 14713.7904 248.1224 -202307.5303 2645.1756 110.7631 0.0000 52134.0367 -108151.7342 299.6150 -160285.7709 -107790.7396 298.9600 -136.0556 -105.5134 764695.8363 37.5254 36.5971 PRESSURE: 273200 -434.826 -55.541 290.334 -86.1834 46.2688 88.5218 368.309 78.3953 52.3947 GPRESSURE: 273200 -426.92 -83.7465 243.991 -187.969 124.558 116.857 220.957 -24.9157 42.3539 PRESSAVG: 273200 -3.49903 97.9253 -54.6622 75.9512 29.1609 20.2644 48.0603 29.0225 3.53833 GPRESSAVG: 273200 -2.657 104.549 -43.8336 60.949 30.7369 20.6385 30.4558 13.6969 1.45302 TIMING: 273200 CPU: 866.938, 0.0031245/step Wall: 866.938, 0.00312451/step, 0.196844 hours remaining, 239.160156 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: 273200 4118.7396 20473.4047 14688.7740 243.6040 -202563.7892 2943.8416 109.7370 0.0000 51836.2045 -108149.4839 297.9034 -159985.6884 -107789.1074 299.4679 -112.0543 -86.6693 764777.3824 9.7334 9.8443 PRESSURE: 273240 -350.686 -172.526 -139.344 -196.38 -681.622 24.0811 -67.0452 24.6257 -473.903 GPRESSURE: 273240 -404.073 -56.5414 -121.46 -136.585 -619.319 42.9872 8.78551 78.9338 -426.206 PRESSAVG: 273240 86.7024 -25.2985 19.9274 -45.1948 -5.1896 54.7293 97.7214 39.4049 -6.84708 GPRESSAVG: 273240 82.8805 -23.4835 8.5044 -39.2872 -5.61949 57.9945 116.644 42.8265 -4.10073 TIMING: 273240 CPU: 867.063, 0.00311712/step Wall: 867.063, 0.00311712/step, 0.196344 hours remaining, 239.160156 MB of memory in use. ENERGY: 273240 3959.7457 20464.0168 14657.6864 252.8229 -202422.3435 2606.1595 125.4794 0.0000 52236.6951 -108119.7377 300.2050 -160356.4328 -107761.8693 299.3318 -502.0703 -483.1996 765798.0989 24.8886 24.3868 PRESSURE: 273280 -239.732 102.433 140.916 57.3076 -404.325 396.494 175.072 379.904 -201.208 GPRESSURE: 273280 -167.931 39.3654 171 50.2507 -417.934 370.042 201.955 434.2 -181.947 PRESSAVG: 273280 120.646 137.395 7.07934 96.6363 -142.649 107.464 55.5607 95.2431 -21.465 GPRESSAVG: 273280 128.794 144.247 12.7914 89.818 -147.853 108.579 46.9254 102.521 -24.8083 TIMING: 273280 CPU: 867.187, 0.00309288/step Wall: 867.187, 0.00309288/step, 0.194783 hours remaining, 239.160156 MB of memory in use. ENERGY: 273280 4007.2799 20442.9887 14617.6975 250.7539 -202582.8863 2845.5421 123.5986 0.0000 52161.2534 -108133.7722 299.7714 -160295.0256 -107775.5334 299.7225 -281.7551 -255.9373 765217.3667 -14.4893 -14.6226 PRESSURE: 273320 363.41 -20.9097 -193.668 -81.5221 140.234 -12.4788 -122.841 -75.6227 -519.948 GPRESSURE: 273320 392.429 -17.5629 -174.66 -40.9463 132.348 -57.867 -137.494 -21.3281 -467.574 PRESSAVG: 273320 51.5989 133.06 18.9426 84.8468 -155.354 83.0308 67.4108 44.7986 -56.6216 GPRESSAVG: 273320 51.8089 131.776 16.4924 92.2468 -155.424 82.829 68.013 42.4682 -56.7104 TIMING: 273320 CPU: 867.311, 0.00310767/step Wall: 867.311, 0.00310767/step, 0.19568 hours remaining, 239.160156 MB of memory in use. ENERGY: 273320 4027.7124 20484.7920 14596.9023 243.8708 -202940.7813 3164.9909 119.7417 0.0000 52130.7926 -108171.9787 299.5964 -160302.7713 -107811.4572 299.7170 -5.4347 19.0679 763937.5616 -53.4589 -53.4419 PRESSURE: 273360 -98.5678 -108.087 -182.798 -119.908 -182.598 367.758 -145.858 250.29 -19.1414 GPRESSURE: 273360 14.2416 -122.643 -251.334 -187.253 -188.133 257.693 -128.548 333.078 -58.716 PRESSAVG: 273360 122.082 68.6761 -12.4983 32.4324 -161.205 196.373 51.5008 92.0117 2.2067 GPRESSAVG: 273360 117.727 66.8299 -13.1859 30.7846 -158.453 192.104 53.0444 86.905 2.76764 TIMING: 273360 CPU: 867.435, 0.00309969/step Wall: 867.435, 0.00309969/step, 0.195143 hours remaining, 239.160156 MB of memory in use. ENERGY: 273360 4004.4306 20379.7637 14675.3632 248.7697 -202943.9082 3069.2817 125.4560 0.0000 52214.2952 -108226.5480 300.0763 -160440.8433 -107857.1700 299.8102 -100.1025 -77.5359 763675.3468 -12.3055 -12.6525 PRESSURE: 273400 -232.445 42.8671 144.147 64.5287 -73.5705 113.512 208.619 -1.99253 -147.005 GPRESSURE: 273400 -212.513 69.0513 125.923 -53.6845 -131.128 120.94 99.6142 18.2884 -28.5486 PRESSAVG: 273400 93.6898 73.7809 10.8755 82.5051 -38.1436 129.943 48.8973 15.9367 20.8234 GPRESSAVG: 273400 91.4793 77.5855 13.1724 81.5082 -36.3832 129.248 39.9614 20.8306 22.7541 TIMING: 273400 CPU: 867.56, 0.00312013/step Wall: 867.56, 0.00312014/step, 0.196395 hours remaining, 239.160156 MB of memory in use. ENERGY: 273400 4033.2244 20416.5526 14646.8828 261.7345 -202805.9991 2976.3385 117.8792 0.0000 52191.6390 -108161.7482 299.9461 -160353.3872 -107806.9704 299.6359 -151.0068 -124.0631 764781.0714 25.4565 25.9501 PRESSURE: 273440 11.9591 -165.505 -86.948 -154.325 75.8734 115.56 1.05389 -7.36986 333.954 GPRESSURE: 273440 90.8067 -107.837 -77.528 -63.8588 115.338 76.6907 131.866 5.62192 296.332 PRESSAVG: 273440 7.06552 69.1963 41.0648 83.693 -0.134658 91.7791 116.263 -25.7045 -20.6191 GPRESSAVG: 273440 9.58989 65.1795 38.447 79.4594 3.06844 95.956 131.823 -25.599 -26.6771 TIMING: 273440 CPU: 867.684, 0.00310749/step Wall: 867.684, 0.00310749/step, 0.195565 hours remaining, 239.160156 MB of memory in use. ENERGY: 273440 3950.5788 20393.0130 14577.9071 240.6968 -202544.8064 3027.2710 112.1853 0.0000 52001.7317 -108241.4225 298.8547 -160243.1542 -107866.7807 299.5524 140.5955 167.4922 764857.5993 -4.5627 -4.6729 PRESSURE: 273480 400.444 -74.9174 -20.356 3.65325 -135.257 125.246 55.2131 136.08 14.495 GPRESSURE: 273480 265.777 -75.496 31.6688 27.2928 -65.6413 96.0407 -16.3296 118.551 167.434 PRESSAVG: 273480 55.8588 -64.2532 -47.2144 -21.7987 -67.6055 70.0482 33.1457 18.4242 65.2285 GPRESSAVG: 273480 53.3606 -57.7556 -40.158 -21.7371 -70.1167 64.146 21.5863 20.231 69.1809 TIMING: 273480 CPU: 867.808, 0.00310223/step Wall: 867.808, 0.00310223/step, 0.195199 hours remaining, 239.160156 MB of memory in use. ENERGY: 273480 3943.5801 20381.7440 14631.4914 238.6580 -202765.7561 3279.0163 117.5682 0.0000 51910.7429 -108262.9552 298.3318 -160173.6982 -107909.0647 298.4094 93.2273 122.5230 764866.4810 17.8273 17.4749 PRESSURE: 273520 -454.692 -52.036 -160.242 42.4904 -117.482 168.099 -77.3063 228.091 -647.488 GPRESSURE: 273520 -391.242 26.6371 -135.321 101.398 -64.7145 179.083 -155.264 194.286 -674.729 PRESSAVG: 273520 -76.6815 -103.512 -35.587 -9.72641 17.3949 172.009 53.2052 201.449 -45.2566 GPRESSAVG: 273520 -72.4521 -101.592 -47.7176 -0.732145 19.2696 178.526 66.426 196.237 -50.7398 TIMING: 273520 CPU: 867.932, 0.00310605/step Wall: 867.932, 0.00310605/step, 0.195405 hours remaining, 239.160156 MB of memory in use. ENERGY: 273520 3970.4451 20410.7964 14617.1574 238.3532 -202290.5322 2538.2976 119.3511 0.0000 52159.2405 -108236.8909 299.7599 -160396.1314 -107864.0827 298.8031 -406.5538 -376.8951 766113.8618 -34.8477 -34.6408 PRESSURE: 273560 -453.596 100.173 121.915 124.757 -414.624 -158.764 81.831 -81.4357 128.908 GPRESSURE: 273560 -385.317 26.1216 210.602 26.6508 -341.761 -119.77 -53.2863 -52.4888 61.6839 PRESSAVG: 273560 33.6422 10.3553 -19.3667 70.1571 99.4716 64.701 -4.57715 147.011 -85.4674 GPRESSAVG: 273560 31.6762 -1.19815 -2.52537 66.6429 96.2573 58.1386 -22.0329 152.595 -78.697 TIMING: 273560 CPU: 868.055, 0.00306681/step Wall: 868.055, 0.00306681/step, 0.192902 hours remaining, 239.160156 MB of memory in use. ENERGY: 273560 4034.1697 20389.0094 14695.0435 242.2784 -202552.2145 2863.8291 112.7844 0.0000 52037.4162 -108177.6839 299.0597 -160215.1001 -107812.7750 299.1375 -246.4374 -221.7978 765834.8122 15.8821 16.4122 PRESSURE: 273600 -121.363 -14.5239 62.2652 -19.456 -204.105 38.514 -75.2549 102.199 82.5702 GPRESSURE: 273600 -25.3006 75.0574 77.7179 35.0853 -101.892 88.0042 76.2401 216.667 -14.8137 PRESSAVG: 273600 31.3367 -53.3414 106.061 -44.804 -80.3464 53.0283 16.6311 120.206 39.7543 GPRESSAVG: 273600 26.1494 -49.2379 99.2179 -37.6981 -76.1471 56.0565 30.8443 117.713 40.3627 TIMING: 273600 CPU: 868.18, 0.00312851/step Wall: 868.18, 0.00312851/step, 0.196748 hours remaining, 239.160156 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: 273600 3983.1579 20434.7205 14614.0144 252.2105 -202600.5858 2878.3296 109.9892 0.0000 52094.5551 -108233.6087 299.3881 -160328.1638 -107876.9166 299.1574 -80.9659 -47.3354 766718.6171 -3.0851 -3.2117 PRESSURE: 273640 99.8499 120.164 479.492 68.5136 -126.932 32.5685 291.384 31.8787 209.376 GPRESSURE: 273640 102.662 74.8338 488.295 46.5269 -53.7807 -40.8839 221.894 100.03 216.804 PRESSAVG: 273640 42.8312 -83.399 244.978 -114.619 -42.3164 -53.7109 81.4759 -18.8092 3.18761 GPRESSAVG: 273640 46.8365 -86.3655 246.923 -117.249 -42.3106 -50.1788 73.647 -9.84814 1.06429 TIMING: 273640 CPU: 868.304, 0.00309965/step Wall: 868.304, 0.00309964/step, 0.194899 hours remaining, 239.160156 MB of memory in use. ENERGY: 273640 3989.5763 20523.0508 14624.6728 249.3122 -202945.1407 2965.4147 115.9544 0.0000 52229.5856 -108247.5739 300.1641 -160477.1595 -107883.8836 299.6112 60.7648 88.5618 765378.1202 1.2341 1.8634 PRESSURE: 273680 153.484 90.6426 122.524 14.802 -175.324 353.655 -52.305 267.3 -350.32 GPRESSURE: 273680 151.346 67.2352 130.534 61.7702 -219.61 380.825 -45.2323 282.584 -235.786 PRESSAVG: 273680 6.27097 71.1229 191.167 1.81357 12.9134 154.752 -2.91368 118.118 39.0152 GPRESSAVG: 273680 7.34652 75.0974 183.306 4.53404 10.5531 153.766 4.60243 102.27 39.9911 TIMING: 273680 CPU: 868.428, 0.00308752/step Wall: 868.428, 0.00308752/step, 0.194102 hours remaining, 239.160156 MB of memory in use. ENERGY: 273680 4027.6370 20529.4768 14666.8068 237.1397 -203092.1873 3180.4658 118.0939 0.0000 52084.3368 -108248.2304 299.3294 -160332.5672 -107894.8170 299.6193 -124.0534 -101.3499 765557.3456 19.3998 19.2969 PRESSURE: 273720 211.394 -1.23608 283.312 -84.6833 84.1765 -2.8824 229.452 -114.129 -141.647 GPRESSURE: 273720 133.905 -100.52 295.586 -108.61 204.679 -116.511 217.551 -75.6832 -103.707 PRESSAVG: 273720 141.355 145.861 100.764 64.3185 -183.81 95.5381 -28.7086 -16.26 41.2068 GPRESSAVG: 273720 141.919 145.856 102.362 60.3117 -176.347 94.4894 -34.7432 -12.2593 35.6859 TIMING: 273720 CPU: 868.552, 0.00311506/step Wall: 868.552, 0.00311506/step, 0.195799 hours remaining, 239.160156 MB of memory in use. ENERGY: 273720 3948.3208 20443.5080 14670.4946 251.9682 -203428.1523 3344.3963 116.0153 0.0000 52414.8742 -108238.5749 301.2290 -160653.4491 -107864.3697 299.3422 51.3077 78.2921 765082.6419 -0.4160 0.4191 PRESSURE: 273760 -177.056 124.699 24.9468 107.872 -356.789 239.987 27.6831 192.331 -133.011 GPRESSURE: 273760 -150.93 37.9854 110.409 109.701 -352.294 301.404 79.4196 164.929 -104.952 PRESSAVG: 273760 26.2254 6.22522 80.8171 -55.5121 -59.8877 -134.163 72.0936 -218.726 -22.0444 GPRESSAVG: 273760 28.7765 10.7522 82.3672 -53.1256 -71.1299 -131.548 78.0095 -214.574 -14.6145 TIMING: 273760 CPU: 868.677, 0.00312162/step Wall: 868.677, 0.00312162/step, 0.196176 hours remaining, 239.160156 MB of memory in use. ENERGY: 273760 4013.7966 20612.3269 14643.0217 240.2367 -202829.5539 3045.8349 113.8966 0.0000 51977.3458 -108183.0946 298.7145 -160160.4404 -107820.7731 299.7508 -222.2855 -202.7253 766306.4703 -18.5689 -18.9893 PRESSURE: 273800 -162.073 28.1881 28.2316 80.5415 -212.625 121.162 101.286 111.885 -63.9421 GPRESSURE: 273800 -93.2774 58.3603 -126.047 30.2559 -140.705 107.189 74.0749 159.767 -151.652 PRESSAVG: 273800 -26.3178 41.1818 -68.6305 69.3487 -50.2877 57.6472 -25.8502 25.3449 -20.0148 GPRESSAVG: 273800 -28.5192 36.0959 -56.2675 66.7023 -42.701 52.046 -39.608 21.7794 -24.1901 TIMING: 273800 CPU: 868.803, 0.00313425/step Wall: 868.803, 0.00313425/step, 0.196936 hours remaining, 239.160156 MB of memory in use. ENERGY: 273800 3982.2585 20388.7285 14636.8188 244.4008 -202309.8870 2792.1211 105.4573 0.0000 52029.5687 -108130.5334 299.0146 -160160.1021 -107763.6371 299.1047 -146.2134 -128.5449 767730.2379 -32.2068 -31.8034 PRESSURE: 273840 -243.162 -332.891 -98.6846 -272.971 3.07518 144.086 -52.4262 165.066 -498.706 GPRESSURE: 273840 -184.137 -324.394 60.6168 -204.207 -82.1216 148.103 -115.19 187.925 -381.562 PRESSAVG: 273840 -57.4459 -98.5114 -18.7137 -40.1778 -15.5444 -17.4662 48.5558 -4.98503 1.25804 GPRESSAVG: 273840 -55.5244 -97.393 -32.2192 -44.6345 -23.6361 -9.96642 59.7856 -6.92243 8.15949 TIMING: 273840 CPU: 868.927, 0.00312018/step Wall: 868.927, 0.00312018/step, 0.196017 hours remaining, 239.160156 MB of memory in use. ENERGY: 273840 4078.2514 20325.8801 14651.7298 254.1951 -202711.0977 2982.0575 112.9814 0.0000 52095.9200 -108210.0823 299.3960 -160306.0023 -107847.9952 298.5690 -246.2644 -215.9405 767542.6351 -23.9107 -23.6670 PRESSURE: 273880 -201.952 -45.0252 -114.742 -16.7806 -97.5835 -52.5086 17.0713 -59.6676 277.641 GPRESSURE: 273880 -247.105 -78.8556 -184.574 25.2302 36.9764 -11.5988 0.196521 56.4976 253.59 PRESSAVG: 273880 -30.8639 -132.977 67.0593 -79.0335 81.4148 35.5162 151.086 41.0051 15.3277 GPRESSAVG: 273880 -34.9904 -132.205 67.4335 -78.0245 87.1248 27.3853 144.925 47.1716 11.7955 TIMING: 273880 CPU: 869.052, 0.00312398/step Wall: 869.052, 0.00312398/step, 0.196221 hours remaining, 239.160156 MB of memory in use. ENERGY: 273880 4068.8044 20359.1535 14590.5409 248.2581 -202798.9109 2965.8713 115.3152 0.0000 52250.1311 -108200.8364 300.2822 -160450.9674 -107832.4083 299.2472 -7.2983 14.4872 768756.7661 21.9595 21.3100 PRESSURE: 273920 -99.3852 119.975 54.9831 92.0958 40.603 88.8354 158.972 52.9449 0.674691 GPRESSURE: 273920 37.7949 149.886 77.7237 78.342 -11.604 163.236 85.1698 22.4777 -7.2572 PRESSAVG: 273920 -53.3866 64.1335 -79.4284 62.5506 80.0095 75.186 41.8445 50.9337 39.4229 GPRESSAVG: 273920 -52.1933 54.7749 -73.6529 70.8247 81.4157 73.0563 41.9171 54.4105 38.4531 TIMING: 273920 CPU: 869.177, 0.0031207/step Wall: 869.177, 0.0031207/step, 0.19598 hours remaining, 239.160156 MB of memory in use. ENERGY: 273920 3994.8070 20536.6867 14619.9270 253.3678 -202580.4468 3050.3804 113.7321 0.0000 51892.4344 -108119.1114 298.2265 -160011.5458 -107758.4314 299.2162 -19.3692 6.3113 769340.4330 22.0153 22.5585 PRESSURE: 273960 -8.33129 92.198 -6.17744 53.743 -127.584 70.9646 26.94 11.7241 -97.9128 GPRESSURE: 273960 -39.3072 103.139 -38.5757 55.8405 -95.7904 37.204 66.2368 -96.5396 -46.5332 PRESSAVG: 273960 3.77098 13.3734 -61.2413 -19.1174 50.9978 17.4634 10.5927 -37.0261 13.3064 GPRESSAVG: 273960 5.92949 18.9527 -61.4778 -27.3655 48.5256 19.275 14.5122 -47.1871 14.2812 TIMING: 273960 CPU: 869.301, 0.00310192/step Wall: 869.301, 0.00310192/step, 0.194766 hours remaining, 239.160156 MB of memory in use. ENERGY: 273960 4039.3529 20379.2680 14644.8546 249.8687 -202296.3398 2758.4259 113.9077 0.0000 51874.8121 -108235.8499 298.1253 -160110.6620 -107868.7017 299.1073 -77.9425 -60.5436 768954.5940 22.6917 22.9121 PRESSURE: 274000 -94.2285 -118.738 228.658 -147.762 -102.364 -187.813 201.641 -159.612 -441.283 GPRESSURE: 274000 -31.389 -134.203 298.262 -113.09 -52.9298 -204.955 178.149 -66.185 -481.906 PRESSAVG: 274000 -59.5752 34.9983 -54.8171 -4.13491 88.705 -69.2046 -47.5621 -89.0707 10.0518 GPRESSAVG: 274000 -62.5897 39.1528 -52.3876 -1.89972 93.7234 -65.6717 -56.819 -87.9358 8.32351 TIMING: 274000 CPU: 869.429, 0.00318757/step Wall: 869.429, 0.00318757/step, 0.200108 hours remaining, 239.160156 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: 274000 3939.9320 20583.3202 14633.2609 232.2078 -202803.3985 3034.6317 104.4174 0.0000 51979.0257 -108296.6029 298.7242 -160275.6286 -107928.0509 299.2081 -212.6251 -188.7416 768000.1184 13.0605 13.1524 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 -226.385 -12.3162 -0.382164 -20.4159 -87.7488 36.4249 -83.9216 82.457 36.9324 GPRESSURE: 274040 -74.6509 -60.7506 -22.7724 16.7864 -187.342 46.3585 64.7127 -20.9386 55.1719 PRESSAVG: 274040 -33.9236 -84.9886 144.334 -98.1149 35.0607 -42.4135 79.3577 17.5609 -23.8843 GPRESSAVG: 274040 -31.5337 -90.4602 141.062 -94.9125 31.2087 -38.519 79.435 18.4088 -23.7965 TIMING: 274040 CPU: 869.665, 0.00591104/step Wall: 869.665, 0.00591104/step, 0.371017 hours remaining, 239.160156 MB of memory in use. ENERGY: 274040 4042.5945 20409.0930 14597.5326 253.6293 -202999.4401 3308.7564 102.4620 0.0000 52025.6243 -108259.7479 298.9920 -160285.3723 -107905.8646 299.7290 -92.4004 -68.9403 767478.7181 -7.5824 -8.0405 PRESSURE: 274080 35.3872 117.529 -124.87 126.63 -149.153 45.656 -156.621 70.9893 43.1486 GPRESSURE: 274080 -22.0029 145.801 -102.585 135.897 -94.3364 81.3796 -183.951 60.5149 114.421 PRESSAVG: 274080 127.859 13.15 109.019 -0.328748 -62.9528 -53.1476 40.3919 -16.0771 38.4405 GPRESSAVG: 274080 122.681 9.64234 108.243 -6.72471 -61.9887 -47.901 48.6905 -25.0342 41.4496 TIMING: 274080 CPU: 869.789, 0.0031031/step Wall: 869.789, 0.0031031/step, 0.194737 hours remaining, 239.160156 MB of memory in use. ENERGY: 274080 3959.6661 20535.2955 14669.8010 232.6346 -202894.3024 3057.2104 106.1901 0.0000 51893.9558 -108439.5488 298.2353 -160333.5047 -108081.3267 299.0786 -23.5390 -0.6393 766215.6540 34.4490 34.0474 PRESSURE: 274120 -67.5847 118.838 152.379 185.396 -159.101 81.4438 170.829 73.2007 -334.629 GPRESSURE: 274120 87.8767 114.35 145.595 164.673 -260.184 134.688 124.857 -23.2347 -300.116 PRESSAVG: 274120 31.8424 -40.095 -40.148 2.20121 -125.753 -18.941 -38.4285 -23.7837 8.96505 GPRESSAVG: 274120 33.7862 -36.1261 -40.3584 13.3679 -126.845 -32.2248 -40.2269 -4.92035 9.22577 TIMING: 274120 CPU: 869.914, 0.00311407/step Wall: 869.914, 0.00311407/step, 0.195391 hours remaining, 239.160156 MB of memory in use. ENERGY: 274120 3986.9770 20340.0759 14700.4487 239.1427 -202288.9424 2733.6290 117.9617 0.0000 51677.4522 -108493.2551 296.9910 -160170.7073 -108130.9271 297.6425 -187.1047 -157.4744 766273.8866 -28.3151 -27.9443 PRESSURE: 274160 218.629 128.859 -213.94 204.838 0.939956 -60.6914 -132.75 -149.696 202.522 GPRESSURE: 274160 264.44 -36.4769 -152.895 213.724 138.174 -28.6344 -103.841 -82.3856 84.9206 PRESSAVG: 274160 125.464 48.8861 10.477 132.058 -87.1005 57.3232 56.5774 -0.940373 9.25113 GPRESSAVG: 274160 133.72 44.7763 4.00131 127.209 -91.0761 68.8678 62.8233 -14.0191 5.14322 TIMING: 274160 CPU: 870.038, 0.00309985/step Wall: 870.038, 0.00309986/step, 0.194464 hours remaining, 239.160156 MB of memory in use. ENERGY: 274160 3957.8141 20387.1661 14674.7221 243.6476 -202788.1358 3209.1868 113.5229 0.0000 51699.2877 -108502.7885 297.1165 -160202.0762 -108140.4087 297.6235 140.6970 162.5116 765431.7548 15.8715 15.9290 PRESSURE: 274200 31.3334 -10.89 0.219757 20.3046 229.478 250.543 115.475 204.04 270.191 GPRESSURE: 274200 157.238 74.4743 -47.2692 32.4119 200.232 248.52 142.973 94.6189 264.003 PRESSAVG: 274200 81.5427 20.4912 -163.786 65.3664 -32.9041 160.973 -63.1883 83.4389 28.3915 GPRESSAVG: 274200 74.5404 32.0614 -155.409 51.6974 -28.4129 150.821 -79.1243 86.0128 31.839 TIMING: 274200 CPU: 870.162, 0.00309669/step Wall: 870.162, 0.00309669/step, 0.194231 hours remaining, 239.160156 MB of memory in use. ENERGY: 274200 3972.2836 20455.3838 14641.0656 210.7938 -202746.1892 3120.9188 108.5380 0.0000 51700.1836 -108537.0220 297.1217 -160237.2057 -108181.4647 297.9470 177.0009 207.1576 766215.9186 25.6767 25.9888 PRESSURE: 274240 -55.0857 -176.625 -260.863 -169.576 -214.425 73.9579 -144.247 54.406 -79.6771 GPRESSURE: 274240 -70.0732 -267.109 -307.269 -143.282 -183.709 101.465 -4.00554 54.2961 -13.0935 PRESSAVG: 274240 91.0601 27.133 -103.789 40.7419 25.2183 96.9571 16.4976 74.2225 -32.7073 GPRESSAVG: 274240 91.6858 18.8912 -107.871 47.7758 22.851 99.2473 35.4273 83.4496 -29.7901 TIMING: 274240 CPU: 870.285, 0.00308791/step Wall: 870.285, 0.00308792/step, 0.193647 hours remaining, 239.160156 MB of memory in use. ENERGY: 274240 3996.5281 20435.2531 14646.4323 232.4593 -202264.6795 2560.2894 102.2887 0.0000 51907.7103 -108383.7182 298.3143 -160291.4285 -108028.8964 298.6984 -116.3960 -88.9585 766426.4204 27.8571 28.2489 PRESSURE: 274280 -656.869 44.7254 45.7436 49.068 -5.40004 -46.6305 105.497 -76.8288 -353.099 GPRESSURE: 274280 -548.048 -45.6666 20.2556 133.264 -38.9315 -20.199 78.1457 -18.7543 -350.979 PRESSAVG: 274280 37.8703 -1.29544 -113.097 -0.571076 -19.468 59.594 -17.7005 27.4135 4.20137 GPRESSAVG: 274280 41.5021 5.06637 -116.939 7.35163 -19.4974 62.5603 -29.9139 28.3897 0.10212 TIMING: 274280 CPU: 870.409, 0.00309736/step Wall: 870.409, 0.00309736/step, 0.194205 hours remaining, 239.160156 MB of memory in use. ENERGY: 274280 4046.5577 20538.6063 14622.5646 217.0445 -202568.7149 2731.2976 98.2644 0.0000 51804.2334 -108510.1463 297.7196 -160314.3797 -108155.2810 298.3364 -338.4559 -312.6528 766028.4351 7.5346 7.3689 PRESSURE: 274320 54.3033 -111.896 191.443 -100.639 -52.8385 -22.456 162.175 -18.5002 -333.885 GPRESSURE: 274320 23.9315 -154.358 135.001 -51.04 -4.38025 6.41459 138.336 -45.0947 -265.447 PRESSAVG: 274320 -163.784 32.1188 -32.534 41.4368 30.0643 115.986 -28.2632 100.844 11.2224 GPRESSAVG: 274320 -164.552 29.5132 -27.54 40.1739 32.7512 122.465 -21.1449 86.153 10.0634 TIMING: 274320 CPU: 870.533, 0.00309894/step Wall: 870.533, 0.00309894/step, 0.194269 hours remaining, 239.160156 MB of memory in use. ENERGY: 274320 4054.1361 20339.8219 14744.4503 251.8024 -202483.0131 2747.5532 105.4438 0.0000 51823.5287 -108416.2766 297.8305 -160239.8053 -108054.1325 298.2693 -110.8067 -81.9654 766663.0736 -40.8323 -40.5793 PRESSURE: 274360 106.097 -235.493 71.0012 -211.294 262.29 27.4547 0.03617 70.8629 388.075 GPRESSURE: 274360 157.266 -190.756 33.848 -207.481 242.281 77.123 -16.6976 33.8969 433.265 PRESSAVG: 274360 -2.72182 -22.7299 162.206 -2.06629 88.7964 59.3727 113.292 78.8106 -31.7139 GPRESSAVG: 274360 -1.00295 -36.3815 161.648 -6.919 89.6079 43.8001 101.591 87.0746 -36.1808 TIMING: 274360 CPU: 870.657, 0.00308742/step Wall: 870.657, 0.00308742/step, 0.193513 hours remaining, 239.160156 MB of memory in use. ENERGY: 274360 3909.5297 20403.2861 14670.0698 247.4036 -203039.3152 3254.2309 111.0410 0.0000 52035.7705 -108407.9835 299.0503 -160443.7540 -108049.2335 298.4332 252.1542 277.6040 765439.1696 18.1202 17.4747 PRESSURE: 274400 46.0102 135.582 196.213 162.067 183.805 59.8634 124.479 128.01 -55.8404 GPRESSURE: 274400 120.482 204.475 243.689 89.8282 175.107 23.0833 64.016 196.3 -48.7962 PRESSAVG: 274400 -99.8399 34.6815 82.3594 60.2625 77.9541 -6.67768 0.956861 54.457 3.97273 GPRESSAVG: 274400 -101.68 51.364 85.6842 62.6942 71.304 -0.191261 0.60546 59.5165 13.2696 TIMING: 274400 CPU: 870.78, 0.00309573/step Wall: 870.78, 0.00309573/step, 0.193999 hours remaining, 239.160156 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: 274400 3869.6222 20452.2099 14653.0854 253.0819 -202667.2905 2962.7583 115.2285 0.0000 52030.1289 -108331.1756 299.0179 -160361.3044 -107957.1370 298.5862 57.9915 82.2643 765974.6610 -5.9710 -5.7023 PRESSURE: 274440 92.7634 37.1297 42.6873 28.9613 34.4216 82.9264 39.1358 145.294 -360.595 GPRESSURE: 274440 92.8297 62.4581 -67.9357 -58.1095 81.7125 105.412 -65.4571 148.599 -327.577 PRESSAVG: 274440 44.1516 -14.678 -31.3749 -5.34735 -43.7015 -80.2709 -72.5671 -19.4604 -34.8298 GPRESSAVG: 274440 45.2426 -17.4188 -31.2134 -2.54561 -34.6091 -80.1549 -70.923 -25.4596 -45.1065 TIMING: 274440 CPU: 870.905, 0.00311912/step Wall: 870.905, 0.00311912/step, 0.19543 hours remaining, 239.160156 MB of memory in use. ENERGY: 274440 3983.8405 20426.0590 14654.4410 236.3152 -202775.6713 2926.1520 115.3676 0.0000 52145.0227 -108288.4733 299.6782 -160433.4960 -107943.2586 298.7470 -77.8032 -51.0116 765808.1738 -11.4599 -11.4910 PRESSURE: 274480 -33.0034 -308.561 160.286 -342.32 -143.409 223.206 149.637 291.426 -365.194 GPRESSURE: 274480 -2.83956 -269.1 148.76 -276.565 -214.232 201.681 207.262 244.078 -246.733 PRESSAVG: 274480 -56.8472 -141.585 87.0693 -160.162 32.8234 137.257 90.1988 196.935 37.859 GPRESSAVG: 274480 -56.1295 -154.372 80.0675 -154.011 26.0206 136.507 103.945 196.912 43.9098 TIMING: 274480 CPU: 871.028, 0.00307673/step Wall: 871.028, 0.00307673/step, 0.19274 hours remaining, 239.160156 MB of memory in use. ENERGY: 274480 3992.9306 20425.4175 14642.2757 244.0638 -202816.6030 2858.1555 115.2325 0.0000 52253.9343 -108284.5929 300.3041 -160538.5272 -107916.2751 299.4073 -180.5352 -154.6014 765912.6177 4.6117 4.6003 PRESSURE: 274520 -256.266 52.5004 -18.9394 22.4099 -61.5458 -10.8371 -70.6076 78.1146 -84.6452 GPRESSURE: 274520 -284.264 27.7197 2.88851 63.0861 -30.9735 -49.2013 -62.8902 127.153 -11.2836 PRESSAVG: 274520 12.7928 30.5707 124.934 -8.55916 -85.9473 -38.9172 92.6345 56.8507 -54.2863 GPRESSAVG: 274520 8.87556 43.3872 127.981 -14.5546 -83.8046 -34.1612 81.2211 60.1321 -51.7042 TIMING: 274520 CPU: 871.153, 0.00311851/step Wall: 871.153, 0.00311851/step, 0.195323 hours remaining, 239.160156 MB of memory in use. ENERGY: 274520 4017.4911 20450.2267 14623.7135 251.0621 -202681.0993 2936.3898 111.4528 0.0000 52033.9544 -108256.8091 299.0399 -160290.7635 -107913.2524 299.1170 -134.1525 -108.8405 766281.3182 -42.4803 -42.2111 PRESSURE: 274560 42.8551 172.716 53.5834 139.561 135.581 180.377 8.05677 192.26 36.9966 GPRESSURE: 274560 118.136 144.74 123.496 38.2903 53.1115 57.6534 5.34305 235.231 112.344 PRESSAVG: 274560 13.8724 10.2039 70.166 -17.1261 -63.5427 100.548 16.9235 137.703 82.7931 GPRESSAVG: 274560 16.2014 20.032 68.0072 -24.5649 -60.3615 95.8211 20.4915 132.251 78.8414 TIMING: 274560 CPU: 871.277, 0.00309263/step Wall: 871.277, 0.00309263/step, 0.193667 hours remaining, 239.160156 MB of memory in use. ENERGY: 274560 3970.1059 20591.3888 14680.8113 263.9032 -202548.4152 2899.9126 118.4889 0.0000 51714.7022 -108309.1024 297.2051 -160023.8046 -107959.5219 299.2508 71.8110 94.5304 765808.5576 11.0409 11.5605 PRESSURE: 274600 163.208 -55.8973 133.314 -85.1495 -144.04 168.41 106.734 125.438 214.073 GPRESSURE: 274600 138.097 -82.7138 160.658 -21.9022 -33.3062 166.158 77.9981 99.8268 205.776 PRESSAVG: 274600 26.169 120.771 58.688 88.0003 56.8056 121.293 23.6766 119.021 -49.5854 GPRESSAVG: 274600 22.0362 108.547 60.8203 96.4769 57.4374 122.122 22.7033 120.255 -46.5756 TIMING: 274600 CPU: 871.401, 0.00311086/step Wall: 871.401, 0.00311086/step, 0.194775 hours remaining, 239.160156 MB of memory in use. ENERGY: 274600 3978.5573 20519.0981 14672.3462 260.5450 -202657.1149 2852.5663 114.6991 0.0000 52092.8753 -108166.4276 299.3785 -160259.3029 -107815.1820 299.7618 77.7471 103.5222 765142.9264 11.1297 10.9660 PRESSURE: 274640 -369.634 38.6581 79.9583 23.8762 -379.484 37.6157 99.1151 -70.881 -9.49698 GPRESSURE: 274640 -276.005 60.0596 100.014 -86.3086 -445.022 18.5058 173.784 -23.7214 37.3189 PRESSAVG: 274640 90.0935 24.5683 54.7878 5.85627 -37.7432 99.512 52.4897 22.247 3.84903 GPRESSAVG: 274640 93.3596 26.4678 53.0242 14.5006 -40.5005 102.026 65.0285 28.0298 4.23828 TIMING: 274640 CPU: 871.526, 0.00311305/step Wall: 871.526, 0.00311305/step, 0.194877 hours remaining, 239.160156 MB of memory in use. ENERGY: 274640 4098.4076 20481.9315 14708.9181 245.7944 -202753.3155 2868.1388 109.8853 0.0000 52154.5505 -108085.6893 299.7329 -160240.2398 -107727.0097 300.0827 -252.8716 -227.9025 766729.1818 18.7331 19.0325 PRESSURE: 274680 -331.92 -174.218 80.3289 -202.569 -418.494 -91.2869 118.157 -214.021 -71.8375 GPRESSURE: 274680 -361.454 -280.317 50.0851 -178.558 -353.659 -163.571 84.4691 -186.773 -43.1713 PRESSAVG: 274680 6.84341 -43.2678 -114.378 -66.7457 -132.182 81.3383 -75.6149 -33.3672 11.3812 GPRESSAVG: 274680 2.87527 -46.3085 -110.442 -71.6938 -129.367 79.1907 -90.7603 -34.0827 11.0686 TIMING: 274680 CPU: 871.65, 0.00311888/step Wall: 871.65, 0.00311888/step, 0.195207 hours remaining, 239.160156 MB of memory in use. ENERGY: 274680 4083.7990 20496.4006 14685.0325 265.2021 -202939.3507 3090.0552 120.7073 0.0000 52105.5801 -108092.5739 299.4515 -160198.1540 -107739.4826 299.2440 -274.0839 -252.7614 766804.7679 -37.9858 -38.4744 PRESSURE: 274720 -212.302 110.336 -125.047 106.631 -69.5229 -20.406 -61.8126 -98.3389 1.45294 GPRESSURE: 274720 -120.341 160.547 -226.389 70.4757 -24.1836 -27.3134 -14.1052 -135.419 -59.7565 PRESSAVG: 274720 92.3007 38.8786 7.01302 25.8028 -47.7301 4.96989 41.1715 -98.2828 88.8537 GPRESSAVG: 274720 90.2484 43.6099 -4.81399 13.0049 -38.7356 6.51397 44.9015 -103.604 84.0417 TIMING: 274720 CPU: 871.774, 0.00309487/step Wall: 871.774, 0.00309487/step, 0.19367 hours remaining, 239.160156 MB of memory in use. ENERGY: 274720 4004.6518 20411.5586 14658.9214 250.2284 -202550.6621 2974.7123 114.2273 0.0000 52062.6642 -108073.6982 299.2048 -160136.3624 -107715.3165 299.7504 -93.4574 -68.0938 766864.7529 44.4748 45.1848 PRESSURE: 274760 94.6543 -46.7201 -198.545 -30.0429 -141.266 -65.2052 -106.493 -6.46026 61.0823 GPRESSURE: 274760 94.2954 -35.0169 -201.074 43.7289 -81.2686 -110.057 -27.1555 114.039 61.4244 PRESSAVG: 274760 76.4877 -19.2029 -106.942 -15.6001 -92.7549 -147.194 -23.1334 -158.606 -32.297 GPRESSAVG: 274760 84.6418 -14.2555 -91.1953 -13.1472 -110.529 -153.198 -23.4522 -149.732 -23.5859 TIMING: 274760 CPU: 871.898, 0.00308794/step Wall: 871.898, 0.00308794/step, 0.193202 hours remaining, 239.160156 MB of memory in use. ENERGY: 274760 4032.7233 20435.6558 14675.0022 253.5189 -202744.8316 3080.2028 103.8615 0.0000 52078.0082 -108085.8588 299.2930 -160163.8670 -107730.7678 299.4906 4.8235 24.8171 766514.0661 -16.1881 -16.4912 PRESSURE: 274800 -335.028 -109.407 -55.6364 -41.7584 30.7486 -210.787 -23.8087 -115.318 -14.4552 GPRESSURE: 274800 -295.542 -87.2274 -59.5521 -100.422 54.4607 -215.763 -240.094 -153.258 7.21644 PRESSAVG: 274800 15.303 -78.2741 -33.679 -38.0874 5.21326 -265.314 35.303 -168.821 6.25596 GPRESSAVG: 274800 10.054 -76.0909 -45.2403 -38.4661 12.3537 -253.297 24.9014 -182.729 6.35222 TIMING: 274800 CPU: 872.022, 0.0030969/step Wall: 872.022, 0.0030969/step, 0.193728 hours remaining, 239.160156 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: 274800 4031.9735 20505.9886 14685.0481 252.9502 -203046.4412 3090.9139 110.8626 0.0000 52263.6101 -108105.0941 300.3597 -160368.7042 -107746.4348 299.8940 -106.2448 -77.9549 765999.2720 8.9241 9.5867 PRESSURE: 274840 -60.5283 171.12 425.191 259.067 -65.2003 -42.6637 377.886 94.7082 -363.298 GPRESSURE: 274840 -5.12262 160.515 534.942 298.358 -54.4832 -37.2505 380.22 42.341 -369.23 PRESSAVG: 274840 -27.1936 29.0365 46.3894 108.684 -25.6937 -172.409 49.0601 -62.5131 -35.3965 GPRESSAVG: 274840 -21.5348 26.1789 51.413 111.645 -27.4889 -174.237 60.9592 -59.6567 -41.1462 TIMING: 274840 CPU: 872.146, 0.00310482/step Wall: 872.146, 0.00310482/step, 0.194189 hours remaining, 239.160156 MB of memory in use. ENERGY: 274840 3977.5330 20562.8089 14714.5211 244.5702 -202715.4375 3063.3766 119.1045 0.0000 51941.5682 -108091.9551 298.5089 -160033.5233 -107735.5307 299.3406 -163.0089 -142.9452 767834.9756 -29.4279 -30.0566 PRESSURE: 274880 -178.898 74.9784 -20.3209 167.369 -367.295 -170.914 -72.4018 -36.4408 -579.847 GPRESSURE: 274880 -170.398 93.3743 -104.615 211.909 -272.406 -188.483 -73.265 -46.3943 -584.728 PRESSAVG: 274880 -75.4703 16.6895 48.1572 107.87 37.6462 -115.5 -11.704 18.8366 56.5419 GPRESSAVG: 274880 -75.9225 16.4681 43.6785 114.265 42.4566 -126.579 -12.8573 25.1313 54.2929 TIMING: 274880 CPU: 872.27, 0.00311455/step Wall: 872.27, 0.00311455/step, 0.194763 hours remaining, 239.160156 MB of memory in use. ENERGY: 274880 4102.7798 20307.7853 14629.5990 261.7916 -202494.7968 2864.5178 111.4613 0.0000 52245.0700 -107971.7919 300.2531 -160216.8618 -107608.6375 299.1351 -375.3469 -342.5108 766662.9603 6.2393 6.9423 PRESSURE: 274920 -239.741 -0.369806 282.404 33.2146 5.53388 259.023 236.542 381.526 205.545 GPRESSURE: 274920 -208.688 19.1962 299.909 10.8772 22.2552 290.356 152.332 338.761 231.077 PRESSAVG: 274920 65.9083 -37.667 107.047 28.5668 30.5656 -19.1117 50.8554 108.043 2.40362 GPRESSAVG: 274920 66.3499 -35.5069 111.513 26.9209 25.2745 -11.9737 53.5042 112.11 7.13396 TIMING: 274920 CPU: 872.394, 0.00309338/step Wall: 872.394, 0.00309338/step, 0.193405 hours remaining, 239.160156 MB of memory in use. ENERGY: 274920 4028.9109 20472.1310 14647.3767 237.1808 -202717.6476 3000.1031 110.9707 0.0000 52154.1564 -108066.8181 299.7307 -160220.9745 -107694.7293 299.5577 -9.5541 14.8812 765955.3515 32.9592 32.9194 PRESSURE: 274960 238.389 239.945 62.8518 218.804 204.462 37.1727 28.4701 144.838 361.933 GPRESSURE: 274960 308.69 198.379 83.1156 204.965 199.14 37.167 1.65887 42.4865 385.196 PRESSAVG: 274960 52.1771 125.046 50.3649 122.449 9.72523 -37.7056 14.0148 89.1856 28.4956 GPRESSAVG: 274960 43.6662 117.634 51.7865 121.209 15.2132 -43.9366 3.01452 89.3693 31.7882 TIMING: 274960 CPU: 872.519, 0.00311181/step Wall: 872.519, 0.00311181/step, 0.194523 hours remaining, 239.160156 MB of memory in use. ENERGY: 274960 4015.7150 20455.2423 14630.2456 267.5001 -202898.6853 3104.4334 113.6627 0.0000 52259.5041 -108052.3821 300.3361 -160311.8863 -107678.7452 299.5093 268.2614 297.6752 766176.3331 30.1326 30.2226 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 275000 161.563 30.0745 -171.465 18.2777 324.067 -76.9436 -198.65 -47.6409 469.95 GPRESSURE: 275000 291.241 8.18776 -26.8092 47.9007 314.631 -63.7956 -102.634 -61.0868 409.768 PRESSAVG: 275000 -65.9827 98.941 99.1058 80.9259 34.5501 -58.2363 76.4977 13.3448 -16.0763 GPRESSAVG: 275000 -51.4985 100.484 101.649 75.0783 30.3379 -50.1658 85.1593 5.99014 -25.1627 TIMING: 275000 CPU: 872.696, 0.00443754/step Wall: 872.696, 0.00443754/step, 0.277346 hours remaining, 239.285156 MB of memory in use. ENERGY: 275000 3857.9116 20656.8054 14617.7195 246.6821 -202900.1582 3312.5741 116.8547 0.0000 51975.3121 -108116.2986 298.7028 -160091.6107 -107753.2250 299.4978 318.5266 338.5469 765147.2883 -15.8363 -15.4411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275040 -139.266 -67.9058 244.574 -102.009 -373.376 136.098 262.838 47.5309 -76.8205 GPRESSURE: 275040 -129.489 -39.7616 146.695 46.0334 -297.19 133.342 142.168 -40.867 -77.2085 PRESSAVG: 275040 -16.7541 -9.87538 29.1567 -29.792 -19.1686 15.3225 18.608 -7.12651 -72.4562 GPRESSAVG: 275040 -23.8794 -12.8505 27.1809 -20.8798 -15.5969 11.8163 19.3818 -3.60724 -69.7156 TIMING: 275040 CPU: 872.85, 0.00383663/step Wall: 872.85, 0.00383664/step, 0.239747 hours remaining, 239.285156 MB of memory in use. ENERGY: 275040 4035.1685 20586.0874 14654.3212 231.8282 -202688.7610 2809.0489 115.9455 0.0000 52031.2983 -108225.0631 299.0246 -160256.3614 -107868.1406 298.7323 -196.4875 -167.9626 764502.6919 -36.1263 -36.3973 PRESSURE: 275080 -66.3061 -52.2577 73.5618 -98.1827 -271.523 71.6107 95.8079 -35.7921 -119.105 GPRESSURE: 275080 109.623 -148.136 36.7649 -78.8486 -258.091 96.989 151.064 -153.562 -216.146 PRESSAVG: 275080 67.3399 3.00365 -65.121 -39.0256 49.8778 160.305 -36.5035 49.0329 -4.5172 GPRESSAVG: 275080 70.775 8.25475 -72.824 -41.4935 48.3114 155.042 -36.4023 54.0958 -3.60675 TIMING: 275080 CPU: 872.975, 0.0031328/step Wall: 872.975, 0.0031328/step, 0.19573 hours remaining, 239.285156 MB of memory in use. ENERGY: 275080 4021.7778 20551.5168 14716.3003 228.4692 -202916.3728 3174.8178 109.2572 0.0000 51986.6288 -108127.6050 298.7679 -160114.2337 -107777.4429 299.2725 -152.3112 -121.5379 764065.2354 37.5668 38.4932 PRESSURE: 275120 -35.2964 22.107 22.3191 -30.7317 205.759 254.44 71.1004 83.5111 35.4299 GPRESSURE: 275120 -28.7372 -39.5746 52.3185 -38.2704 293.535 288.401 6.00943 12.2266 12.6115 PRESSAVG: 275120 -36.7415 22.6584 -5.16731 -26.2839 75.4795 114.963 27.7844 -32.2356 -4.76925 GPRESSAVG: 275120 -39.3612 11.9828 4.0447 -24.5628 75.0982 122.959 24.7505 -34.232 -2.95138 TIMING: 275120 CPU: 873.101, 0.00314257/step Wall: 873.101, 0.00314256/step, 0.196305 hours remaining, 239.285156 MB of memory in use. ENERGY: 275120 3990.4359 20423.9037 14682.5324 240.1329 -203028.7350 3039.0332 104.8002 0.0000 52374.7579 -108173.1389 300.9985 -160547.8968 -107812.4828 299.2880 68.6308 92.4697 763370.1800 11.3229 10.9285 PRESSURE: 275160 -300.408 -100.669 -166.039 -132.535 -445.825 188.961 -148.711 18.925 -0.316457 GPRESSURE: 275160 -246.919 -69.3194 -156.036 -39.7128 -421.356 227.512 -148.901 -170.185 12.0676 PRESSAVG: 275160 -74.4005 -130.273 8.40474 -172.57 81.7798 204.901 42.5058 41.1133 -16.032 GPRESSAVG: 275160 -75.6096 -110.771 6.55839 -183.701 85.0787 200.306 42.0942 29.9177 -18.1222 TIMING: 275160 CPU: 873.225, 0.00311448/step Wall: 873.225, 0.00311448/step, 0.194517 hours remaining, 239.285156 MB of memory in use. ENERGY: 275160 3979.9848 20491.9877 14694.3165 240.2460 -202464.9023 2772.4288 111.3937 0.0000 52047.8546 -108126.6902 299.1197 -160174.5448 -107757.4641 299.4645 -248.8500 -218.7355 766766.8818 -2.8842 -2.8844 PRESSURE: 275200 115.81 -161.033 133.273 -156.942 52.941 102.248 152.061 20.2548 -335.637 GPRESSURE: 275200 146.378 -204.136 121.162 -121.467 84.2134 209.287 37.8394 86.0143 -320.186 PRESSAVG: 275200 -133.335 -83.7492 92.6999 -101.163 81.9351 177.989 108.255 33.6769 7.9497 GPRESSAVG: 275200 -129.125 -95.2061 88.964 -98.2228 79.0046 183.148 114.868 44.4132 7.3529 TIMING: 275200 CPU: 873.35, 0.00312359/step Wall: 873.35, 0.00312359/step, 0.195051 hours remaining, 239.285156 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: 275200 3989.7646 20728.8552 14632.5322 239.9102 -202854.4724 3081.6650 114.3265 0.0000 51967.2292 -108100.1895 298.6564 -160067.4187 -107758.2227 299.2491 -55.6287 -29.8648 766470.8061 -14.4833 -14.2559 PRESSURE: 275240 189.372 -100.967 -42.0841 -46.0519 -9.95597 59.6787 -52.7557 -18.2728 -210.684 GPRESSURE: 275240 249.23 -94.2138 -5.90738 -48.9604 -12.9251 12.9898 39.2029 -32.7625 -184.098 PRESSAVG: 275240 36.3534 -85.6796 53.8011 -54.8293 7.59386 175.084 54.2784 98.8788 -20.7675 GPRESSAVG: 275240 30.9315 -90.3501 53.0954 -48.2838 6.83161 175.002 48.1172 88.8252 -14.4397 TIMING: 275240 CPU: 873.474, 0.00309744/step Wall: 873.474, 0.00309745/step, 0.193384 hours remaining, 239.285156 MB of memory in use. ENERGY: 275240 4019.3124 20598.5175 14759.0873 253.7178 -202650.1174 3040.9993 118.6871 0.0000 51658.2523 -108201.5438 296.8807 -159859.7961 -107840.5528 298.8457 -10.4228 17.4025 766285.8931 7.7266 7.7745 PRESSURE: 275280 164.715 -85.9198 246.768 3.51947 -32.5131 54.9432 182.748 89.3064 404.956 GPRESSURE: 275280 220.979 -27.3391 199.315 -31.6786 -40.0835 113.386 152.635 -29.3922 441.517 PRESSAVG: 275280 6.31778 -67.5298 60.6411 8.555 12.2605 32.6545 25.9919 7.80986 10.4524 GPRESSAVG: 275280 6.11991 -64.334 64.1834 0.294991 19.0413 26.1833 27.6397 10.8453 5.28337 TIMING: 275280 CPU: 873.599, 0.00312554/step Wall: 873.599, 0.00312554/step, 0.195103 hours remaining, 239.285156 MB of memory in use. ENERGY: 275280 4015.5392 20548.5328 14677.1074 255.9015 -202946.7125 3214.7040 110.6933 0.0000 51880.3615 -108243.8729 298.1572 -160124.2343 -107900.5673 298.0928 179.0526 207.4708 766383.5417 9.6769 10.1482 PRESSURE: 275320 21.4302 113.821 -207.128 163.919 -6.45805 -147.262 -223.847 -32.1983 -54.2613 GPRESSURE: 275320 14.2438 202.695 -189.779 129.757 57.1658 -215.733 -255.656 -2.20409 -22.4077 PRESSAVG: 275320 19.4103 -92.0566 -67.9705 -20.1727 30.0001 -87.7593 -112.388 1.69121 -14.7925 GPRESSAVG: 275320 22.9033 -81.1363 -75.163 -13.0909 25.0533 -96.764 -105.069 12.6242 -17.0657 TIMING: 275320 CPU: 873.723, 0.00309789/step Wall: 873.723, 0.00309789/step, 0.193343 hours remaining, 239.285156 MB of memory in use. ENERGY: 275320 3977.0302 20461.6531 14692.4431 248.2067 -203050.4720 3187.7691 106.8347 0.0000 52175.5657 -108200.9695 299.8537 -160376.5352 -107834.0198 298.7224 -13.0964 16.3340 765929.9646 11.5393 10.2970 PRESSURE: 275360 165.826 -15.7158 -68.6241 -31.6579 -295.499 -12.1644 -94.537 117.886 -90.4154 GPRESSURE: 275360 243.37 -74.5969 -105.263 24.4548 -227.771 -88.3541 -68.5056 104.546 -148.392 PRESSAVG: 275360 91.5778 14.6957 132.659 26.5204 -46.8197 -173.948 110.794 -54.5309 49.3337 GPRESSAVG: 275360 94.4966 10.9909 139.747 19.9816 -43.2185 -162.361 105.641 -56.8811 44.3371 TIMING: 275360 CPU: 873.846, 0.00308833/step Wall: 873.846, 0.00308833/step, 0.192711 hours remaining, 239.285156 MB of memory in use. ENERGY: 275360 4056.8466 20478.1525 14706.9399 251.3624 -202892.2737 3169.1675 100.4324 0.0000 52050.7279 -108078.6445 299.1362 -160129.3724 -107722.0036 299.1668 -73.3629 -44.2643 764891.0439 31.3639 31.8717 PRESSURE: 275400 97.6361 -59.3711 212.882 -85.0204 -10.0066 32.7665 201.243 68.6381 163.257 GPRESSURE: 275400 84.9699 -103.243 41.6885 -70.9213 93.625 -1.59469 200.526 98.802 141.14 PRESSAVG: 275400 44.8456 -27.2488 -19.6119 -47.2007 -36.5228 27.9259 -40.502 107.878 -47.4209 GPRESSAVG: 275400 38.6855 -22.3166 -29.4976 -44.093 -38.2646 27.5526 -41.0551 107.72 -39.9383 TIMING: 275400 CPU: 873.971, 0.00310355/step Wall: 873.971, 0.00310355/step, 0.193627 hours remaining, 239.285156 MB of memory in use. ENERGY: 275400 3992.7627 20560.0489 14676.0367 247.9768 -202568.3708 2872.7472 108.6538 0.0000 51940.9384 -108169.2063 298.5053 -160110.1447 -107808.2489 299.2664 83.6290 106.5784 765592.9132 -13.0327 -13.1725 PRESSURE: 275440 -154.818 120.173 203.233 112.842 13.4787 183.23 194.514 167.344 -153.948 GPRESSURE: 275440 -53.0712 226.117 159.843 156.873 54.8096 102.979 81.2965 124.458 -200.466 PRESSAVG: 275440 13.348 85.272 124.942 66.1602 37.9612 -104.916 114.293 -95.1189 -7.51846 GPRESSAVG: 275440 13.2029 74.2114 142.092 67.2913 36.996 -116.959 114.35 -89.8152 -6.73029 TIMING: 275440 CPU: 874.096, 0.00312607/step Wall: 874.096, 0.00312607/step, 0.194997 hours remaining, 239.285156 MB of memory in use. ENERGY: 275440 3970.7129 20471.9824 14685.2331 246.5142 -202335.3571 2810.2939 119.2362 0.0000 51838.1227 -108193.2615 297.9144 -160031.3843 -107828.4907 298.7710 -98.4289 -66.2426 766714.0493 14.5969 14.4895 PRESSURE: 275480 -57.0904 -97.2293 -0.393225 -73.6319 -179.034 101.474 -14.1331 41.215 165.534 GPRESSURE: 275480 31.2873 -117.697 12.3247 -114.597 -191.929 110.38 -56.6745 120.779 152.585 PRESSAVG: 275480 -17.3419 -46.8962 -10.4287 -34.2913 -134.107 114.202 -24.276 78.5116 22.5601 GPRESSAVG: 275480 -12.0779 -47.0546 -21.0787 -32.3838 -135.184 122.995 -19.8522 66.2854 17.2992 TIMING: 275480 CPU: 874.22, 0.00310596/step Wall: 874.22, 0.00310596/step, 0.193708 hours remaining, 239.285156 MB of memory in use. ENERGY: 275480 4022.0300 20467.5498 14639.9574 275.3330 -202982.0999 3313.6078 113.7128 0.0000 52010.8787 -108139.0305 298.9072 -160149.9092 -107775.5145 298.9999 -23.5303 -2.6854 766908.8199 -42.9629 -43.3210 PRESSURE: 275520 -49.4475 -113.442 29.283 -76.2069 50.9217 133.437 9.29493 17.0265 -407.058 GPRESSURE: 275520 -68.1188 -66.7128 -25.5531 -51.1487 112.601 66.0674 32.7177 21.2345 -365.539 PRESSAVG: 275520 32.7756 32.3384 103.789 64.0076 -0.0652142 50.8051 87.0606 -36.2141 -1.0704 GPRESSAVG: 275520 29.5847 32.7945 101.247 64.4874 2.91428 53.1854 77.6696 -36.2509 0.229358 TIMING: 275520 CPU: 874.344, 0.00311166/step Wall: 874.344, 0.00311166/step, 0.194029 hours remaining, 239.285156 MB of memory in use. ENERGY: 275520 3949.6379 20478.6142 14607.2116 280.2947 -202937.1492 2965.3700 111.5201 0.0000 52323.3866 -108221.1141 300.7032 -160544.5007 -107850.2572 299.5415 -135.1945 -107.0189 765131.4849 10.5467 10.9094 PRESSURE: 275560 -381.811 -96.6323 -99.902 -27.4212 -64.3529 8.7124 -119.51 -107.207 417.873 GPRESSURE: 275560 -361.86 -58.6163 -71.8963 -69.1144 -12.9382 53.6735 -98.1975 -138.464 408.986 PRESSAVG: 275560 -30.5303 -56.9291 62.6938 -6.86681 9.21806 112.429 42.5812 -1.32735 -10.8489 GPRESSAVG: 275560 -36.3598 -57.4763 68.7648 -12.0301 14.8686 114.648 45.8573 -0.207814 -9.78898 TIMING: 275560 CPU: 874.468, 0.00309575/step Wall: 874.468, 0.00309575/step, 0.193003 hours remaining, 239.285156 MB of memory in use. ENERGY: 275560 3927.9981 20767.3927 14655.7127 251.5877 -202821.2030 2936.0581 107.7537 0.0000 51961.3507 -108213.3493 298.6226 -160174.7000 -107862.3535 299.7873 -9.4303 11.3960 765651.5825 -10.7204 -10.4267 PRESSURE: 275600 -353.421 44.3014 -52.9324 129.347 -281.225 -195.07 -11.528 -199.222 -76.8114 GPRESSURE: 275600 -246.463 25.8152 -66.4307 3.94327 -212.745 -216.275 11.3938 -129.82 -152.35 PRESSAVG: 275600 -53.707 -108.939 -111.496 -16.1 90.7691 24.6669 -106.911 -29.7991 57.8115 GPRESSAVG: 275600 -40.9338 -106.278 -108.534 -18.9264 82.8439 12.6705 -102.181 -24.6767 53.2383 TIMING: 275600 CPU: 874.592, 0.00310513/step Wall: 874.592, 0.00310513/step, 0.193553 hours remaining, 239.285156 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: 275600 4000.9430 20404.5175 14658.8420 232.8286 -202340.9491 2721.2152 114.4998 0.0000 51992.2610 -108215.8421 298.8002 -160208.1031 -107854.5736 299.7720 -237.1525 -203.8526 765805.1977 31.6245 31.7161 PRESSURE: 275640 -187.149 17.7127 -173.641 25.2011 -3.63608 166.937 -97.1381 123.47 -2.28114 GPRESSURE: 275640 -180.627 -1.38691 -145.373 -5.75002 173.087 113.61 -133.52 171.888 -114.142 PRESSAVG: 275640 -50.8359 18.0742 -35.7186 61.5896 64.9166 -38.0412 34.7107 -54.0063 30.8103 GPRESSAVG: 275640 -62.4267 14.389 -44.7431 56.9104 73.7019 -32.7834 37.4625 -58.9165 34.5815 TIMING: 275640 CPU: 874.716, 0.00309888/step Wall: 874.716, 0.00309888/step, 0.193129 hours remaining, 239.285156 MB of memory in use. ENERGY: 275640 4074.7154 20508.7254 14587.6636 249.1180 -202699.9632 2955.1568 113.8593 0.0000 52043.3806 -108167.3441 299.0940 -160210.7247 -107806.2307 299.4841 -64.3555 -40.5608 765824.0407 14.9637 15.2856 PRESSURE: 275680 -8.32627 309.575 -9.06124 284.025 -283.532 -111.355 -6.45069 -157.251 -474.616 GPRESSURE: 275680 24.26 224.244 -22.6894 267.645 -290.067 -174.551 41.4174 -129.007 -405.611 PRESSAVG: 275680 -39.335 -87.8966 -38.7944 -104.584 28.7478 -31.9883 10.9215 -80.61 -38.628 GPRESSAVG: 275680 -29.8482 -72.1948 -27.211 -102.187 14.4456 -25.3254 0.14699 -80.3678 -34.9005 TIMING: 275680 CPU: 874.84, 0.00310421/step Wall: 874.84, 0.00310421/step, 0.193427 hours remaining, 239.285156 MB of memory in use. ENERGY: 275680 3918.1944 20605.6235 14637.1689 236.6342 -202454.1506 2759.6644 106.3610 0.0000 52064.0323 -108126.4719 299.2127 -160190.5042 -107765.2638 299.8244 -255.4913 -223.8059 766590.2863 -16.4051 -16.7677 PRESSURE: 275720 -117.527 -115.924 183.825 -167.67 -124.755 -171.67 159.259 -174.372 -443.798 GPRESSURE: 275720 -208.303 -94.5496 167.322 -218.02 -38.1879 -148.473 168.398 -246.614 -382.375 PRESSAVG: 275720 -27.6139 42.4415 40.0724 6.53904 19.062 -27.9437 19.0213 -44.8361 50.4138 GPRESSAVG: 275720 -33.2046 34.8765 32.9198 2.22418 23.5581 -35.3949 15.1733 -41.8217 52.2847 TIMING: 275720 CPU: 874.965, 0.00310329/step Wall: 874.965, 0.00310329/step, 0.193335 hours remaining, 239.285156 MB of memory in use. ENERGY: 275720 4012.0118 20685.9990 14686.3467 246.1814 -202679.6607 2934.8398 105.5457 0.0000 51913.3367 -108095.3997 298.3467 -160008.7364 -107738.1615 299.4090 -228.6934 -209.6217 765440.9496 13.9540 14.2127 PRESSURE: 275760 -187.238 15.7644 188.177 2.01213 190.032 -59.8054 102.351 -34.7381 -232.804 GPRESSURE: 275760 -82.1108 73.6516 264.774 12.6591 188.468 -104.576 127.506 83.9095 -253.754 PRESSAVG: 275760 -83.7457 -43.1555 53.5475 -83.4932 23.5585 -31.482 1.77123 -29.37 41.2691 GPRESSAVG: 275760 -76.6245 -42.3958 49.4604 -74.7476 22.2384 -18.2919 12.901 -39.4625 34.8722 TIMING: 275760 CPU: 875.088, 0.00309182/step Wall: 875.088, 0.00309182/step, 0.192586 hours remaining, 239.285156 MB of memory in use. ENERGY: 275760 4035.8476 20509.2304 14675.6657 242.7820 -202836.2120 2938.9566 100.3478 0.0000 52294.7506 -108038.6314 300.5387 -160333.3820 -107668.0046 299.4469 -76.6699 -49.1324 766020.3722 -6.3060 -6.5046 PRESSURE: 275800 244.777 -139.594 179.903 -143.761 -67.3832 -36.7783 108.139 -19.6536 32.2197 GPRESSURE: 275800 230.513 -236.917 119.335 -158.619 -19.9408 -45.2646 40.2976 94.545 59.0543 PRESSAVG: 275800 -14.9597 -38.1457 129.528 -40.3816 -10.4972 0.277888 43.4967 20.3363 -28.017 GPRESSAVG: 275800 -22.273 -50.9556 138.563 -45.3803 -3.19274 -7.86727 38.6313 27.992 -27.6582 TIMING: 275800 CPU: 875.214, 0.00313542/step Wall: 875.214, 0.00313542/step, 0.195267 hours remaining, 239.285156 MB of memory in use. ENERGY: 275800 3955.9957 20633.9539 14737.8140 250.9576 -202865.0716 2855.7806 102.9525 0.0000 52287.1655 -108040.4518 300.4951 -160327.6173 -107669.9710 300.4390 69.8711 89.8755 766233.6511 -17.8247 -17.7080 PRESSURE: 275840 -11.2592 28.6958 -21.5867 54.2661 -336.149 116.412 -48.8469 116.885 -688.556 GPRESSURE: 275840 28.3829 20.0432 3.21662 -3.6397 -358.241 132.673 67.5038 102.145 -636.934 PRESSAVG: 275840 19.4882 -100.509 23.8194 -87.8692 -144.196 -10.4809 -22.907 -12.2404 -68.3324 GPRESSAVG: 275840 18.0957 -82.612 18.1799 -83.3368 -151.05 -6.94308 -23.5372 -8.90942 -60.8335 TIMING: 275840 CPU: 875.338, 0.00311127/step Wall: 875.338, 0.00311127/step, 0.193728 hours remaining, 239.285156 MB of memory in use. ENERGY: 275840 4034.5271 20467.0921 14677.2680 246.0625 -202539.2084 2592.9512 106.1456 0.0000 52306.9508 -108108.2110 300.6088 -160415.1618 -107744.9159 300.0260 -345.3212 -322.2643 766607.1101 -64.3466 -64.5960 PRESSURE: 275880 70.6489 -15.9587 67.4909 33.1827 255.726 115.843 58.0129 135.111 280.122 GPRESSURE: 275880 72.469 -45.0988 5.1779 31.7296 331.99 107.638 190.555 77.3607 290.677 PRESSAVG: 275880 9.19306 26.1565 94.2461 65.7579 27.4993 36.3107 84.4874 45.1583 -7.27124 GPRESSAVG: 275880 12.2416 11.9639 102.157 62.7772 32.4662 33.1169 79.4833 47.1801 -13.0743 TIMING: 275880 CPU: 875.462, 0.00309403/step Wall: 875.462, 0.00309403/step, 0.19262 hours remaining, 239.285156 MB of memory in use. ENERGY: 275880 3974.5137 20608.1353 14687.6114 247.1028 -202542.3860 2802.8291 106.9096 0.0000 52022.6835 -108092.6006 298.9751 -160115.2840 -107728.4763 299.7280 202.1655 231.7120 766451.5927 9.8071 10.5445 PRESSURE: 275920 42.0082 28.5293 58.3221 61.7123 196.581 43.1576 -13.144 18.8297 40.9677 GPRESSURE: 275920 132.344 -26.7329 40.9497 66.5089 172.917 19.9428 23.6211 -11.0427 38.0852 PRESSAVG: 275920 13.3233 -103.723 97.92 -58.5421 -9.65916 55.5409 56.667 56.6284 -56.6219 GPRESSAVG: 275920 12.756 -92.5727 88.2476 -46.4352 -13.6487 55.0182 66.0208 56.4377 -52.7179 TIMING: 275920 CPU: 875.586, 0.00310365/step Wall: 875.586, 0.00310366/step, 0.193185 hours remaining, 239.285156 MB of memory in use. ENERGY: 275920 4069.3845 20614.9169 14683.3373 239.7188 -203071.8005 3025.2959 100.0471 0.0000 52239.4707 -108099.6293 300.2210 -160339.1000 -107738.5415 299.5860 93.1857 114.4487 765449.8773 -17.6526 -17.8702 PRESSURE: 275960 99.3127 -166.304 86.5158 -194.452 46.4149 155.207 38.1115 89.9163 30.2949 GPRESSURE: 275960 177.58 -123.142 -41.3868 -196.3 53.9252 215.264 119.246 27.0378 20.2957 PRESSAVG: 275960 93.7653 11.6597 119.588 10.0083 36.2708 54.4699 52.1988 9.9331 -10.3957 GPRESSAVG: 275960 99.9864 5.0183 121.077 -0.406199 34.402 64.0773 41.4812 -11.2388 -13.6989 TIMING: 275960 CPU: 875.71, 0.00309277/step Wall: 875.71, 0.00309277/step, 0.192473 hours remaining, 239.285156 MB of memory in use. ENERGY: 275960 4006.0031 20404.8881 14664.0343 233.6089 -202996.5493 3192.2028 110.6202 0.0000 52312.3941 -108072.7979 300.6400 -160385.1920 -107697.9171 300.4548 58.6742 83.9336 765415.7503 39.8801 40.2298 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 276000 WRITING COORDINATES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART COORDINATES PRESSURE: 276000 189.55 134.628 -15.1139 92.541 241.768 85.8349 42.0369 31.4619 -126.048 GPRESSURE: 276000 185.025 165.335 -61.603 134.439 241.589 120.696 30.6439 103.11 -44.2452 PRESSAVG: 276000 127.898 30.111 92.8037 -11.4579 -23.3452 14.2574 97.0276 -48.1616 -47.635 GPRESSAVG: 276000 116.683 38.3817 94.0878 -15.422 -17.0058 5.45031 101.015 -25.5824 -43.6621 TIMING: 276000 CPU: 875.889, 0.00449337/step Wall: 875.889, 0.00449337/step, 0.279587 hours remaining, 239.285156 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: 276000 4023.6686 20439.1372 14674.7934 252.5611 -202988.3430 3278.7563 109.4518 0.0000 52193.7592 -108016.2154 299.9583 -160209.9747 -107649.3544 300.3375 101.7568 127.4565 764520.5498 18.9727 18.6716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 276000 WRITING VELOCITIES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 276040 28.1386 -75.3634 93.4281 -106.079 -153.555 -25.9328 210.594 -10.5561 -185.478 GPRESSURE: 276040 87.6704 -161.226 73.568 61.1875 -174.703 -35.0391 149.796 79.0067 -137.354 PRESSAVG: 276040 11.2261 -11.4544 -63.0055 -39.8385 -33.6405 157.13 29.395 131.995 57.0545 GPRESSAVG: 276040 20.1905 -22.0747 -63.8713 -32.8933 -41.4369 157.93 26.3909 123.781 57.4952 TIMING: 276040 CPU: 876.063, 0.00432645/step Wall: 876.063, 0.00432645/step, 0.269154 hours remaining, 239.285156 MB of memory in use. ENERGY: 276040 3968.5952 20528.3882 14706.7749 247.6011 -203062.8646 3131.4328 104.8049 0.0000 52298.2978 -108076.9696 300.5590 -160375.2675 -107704.1378 300.0855 -103.6314 -74.7956 764394.0834 11.5467 12.0829 PRESSURE: 276080 -128.024 58.4069 -138.808 54.262 -3.54097 209.546 13.1819 289.735 -208.536 GPRESSURE: 276080 -165.315 105.16 -175.388 50.9514 50.1136 134.346 22.8936 125.969 -172.999 PRESSAVG: 276080 65.0858 -12.6726 -146.833 -30.9486 -50.0958 110.794 -11.0952 163.235 4.69972 GPRESSAVG: 276080 62.061 -10.8924 -161.181 -26.4668 -42.3444 106.356 2.76492 164.046 -0.723359 TIMING: 276080 CPU: 876.188, 0.00313542/step Wall: 876.188, 0.00313542/step, 0.195023 hours remaining, 239.285156 MB of memory in use. ENERGY: 276080 4069.1806 20552.0147 14714.6001 251.1505 -202851.8032 3031.2909 110.1067 0.0000 52018.8471 -108104.6126 298.9530 -160123.4596 -107744.5310 300.3951 -113.3671 -96.0667 766058.0989 6.5632 6.3311 PRESSURE: 276120 -221.682 -103.096 -123.682 -108.663 80.9626 119.641 12.7108 230.972 -303.798 GPRESSURE: 276120 -158.808 -120.06 -58.92 -64.2456 79.1509 189.332 55.4861 251.096 -293.99 PRESSAVG: 276120 -55.9027 -23.1916 -107.158 -24.1781 41.2724 92.4625 45.309 179.039 -0.0943486 GPRESSAVG: 276120 -46.9226 -23.7985 -92.7887 -28.5686 34.2546 96.3442 46.3795 190.48 -2.9074 TIMING: 276120 CPU: 876.312, 0.00309519/step Wall: 876.312, 0.00309519/step, 0.192486 hours remaining, 239.285156 MB of memory in use. ENERGY: 276120 3954.1607 20579.6513 14683.2823 242.0761 -202574.5117 3068.6974 107.3926 0.0000 51834.5493 -108104.7019 297.8939 -159939.2513 -107735.3808 299.5608 -148.1723 -124.5489 767808.3513 -4.9082 -5.1918 PRESSURE: 276160 -210.575 -160.116 -190.184 -219.071 -37.8813 -401.304 -144.236 -223.775 79.3244 GPRESSURE: 276160 -212.538 -184.711 -214.326 -138.218 -1.70571 -428.592 -181.713 -84.0853 124.419 PRESSAVG: 276160 -1.82467 -131.227 -188.645 -166.422 77.389 -70.6404 -97.629 70.6197 -16.3237 GPRESSAVG: 276160 -16.1321 -127.638 -194.923 -171.438 85.4188 -66.9253 -96.3261 64.1938 -10.973 TIMING: 276160 CPU: 876.436, 0.00309585/step Wall: 876.436, 0.00309585/step, 0.192493 hours remaining, 239.285156 MB of memory in use. ENERGY: 276160 4010.5009 20467.0094 14700.8054 251.5756 -202692.3592 2992.0383 113.4283 0.0000 52091.5297 -108065.4716 299.3707 -160157.0013 -107699.5292 299.1815 -56.3774 -29.9417 766601.2321 19.7469 19.4379 PRESSURE: 276200 -66.3595 -113.769 33.6323 -149.456 597.468 -213.21 -12.0047 -66.3291 38.9138 GPRESSURE: 276200 13.9369 -106.052 95.551 -199.867 588.504 -187.056 76.4674 -20.2583 66.4661 PRESSAVG: 276200 -115.882 -22.7122 4.58858 -80.9246 74.78 -92.0286 2.70315 90.4287 -44.8066 GPRESSAVG: 276200 -108.893 -34.1393 10.917 -66.2576 69.2954 -100.819 -2.88963 90.569 -45.7039 TIMING: 276200 CPU: 876.56, 0.00312005/step Wall: 876.56, 0.00312006/step, 0.193964 hours remaining, 239.285156 MB of memory in use. ENERGY: 276200 3995.5425 20336.3544 14751.1126 250.2257 -202847.0058 3176.6848 137.0459 0.0000 52112.1033 -108087.9365 299.4890 -160200.0398 -107725.9039 299.6177 190.0075 222.9690 764861.3037 -28.6361 -28.4338 PRESSURE: 276240 -50.9318 61.9649 -98.7713 50.7612 123.048 -73.2944 -156.934 -16.1393 507.377 GPRESSURE: 276240 -102.79 98.7189 -74.3346 -15.3356 207.901 -134.077 -145.504 -105.098 538.388 PRESSAVG: 276240 -82.3553 -111.2 93.4959 -131.91 127.977 -142.232 27.3547 -36.9155 44.191 GPRESSAVG: 276240 -84.8597 -94.8602 94.0449 -147.154 136.147 -141.392 22.2628 -34.2726 38.0022 TIMING: 276240 CPU: 876.687, 0.0031616/step Wall: 876.687, 0.0031616/step, 0.196511 hours remaining, 239.285156 MB of memory in use. ENERGY: 276240 3951.2404 20641.4139 14553.4141 238.6912 -202915.0400 3258.8840 125.0451 0.0000 52115.1929 -108031.1585 299.5067 -160146.3513 -107663.6310 299.7888 193.1646 214.4996 765169.4502 29.9374 29.7631 PRESSURE: 276280 -298.797 -66.5467 90.2297 -84.395 -175.465 -181.544 48.8378 -197.784 -303.566 GPRESSURE: 276280 -225.528 -102.148 155.402 -161.143 -251.564 -184.982 39.8819 -131.822 -226.492 PRESSAVG: 276280 -79.3026 17.8344 -17.786 -1.43565 -17.7778 20.1274 -57.747 32.0231 26.137 GPRESSAVG: 276280 -73.4873 15.9363 -25.2448 5.27842 -26.2676 27.102 -48.6073 20.9403 27.5615 TIMING: 276280 CPU: 876.812, 0.0031363/step Wall: 876.812, 0.0031363/step, 0.194903 hours remaining, 239.285156 MB of memory in use. ENERGY: 276280 3941.5019 20531.4834 14570.8319 250.5639 -202387.2931 2831.7271 111.4602 0.0000 52092.5834 -108057.1413 299.3768 -160149.7246 -107689.3799 298.6185 -259.2762 -234.5282 766896.4638 -23.6478 -24.0645 LDB: ============= START OF LOAD BALANCING ============== 890.008 LDB: ============== END OF LOAD BALANCING =============== 890.008 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 890.01 PRESSURE: 276320 -347.229 -106.932 90.1006 -90.9859 -399.586 -28.3069 78.4172 -89.2289 -533.142 GPRESSURE: 276320 -341.167 -101.782 6.36709 -36.3005 -344.257 -63.6922 7.47596 -58.8849 -519.742 PRESSAVG: 276320 -17.7286 -90.9132 47.6783 -87.8522 81.8803 1.81548 10.9065 -39.4503 -33.3879 GPRESSAVG: 276320 -21.6281 -97.4456 59.1539 -90.6276 85.323 2.06812 1.13468 -35.7557 -30.1386 TIMING: 276320 CPU: 876.939, 0.00317316/step Wall: 876.939, 0.00317316/step, 0.197159 hours remaining, 238.507812 MB of memory in use. ENERGY: 276320 4024.9846 20527.6046 14736.9295 255.2169 -202312.2221 2550.7678 107.0781 0.0000 52042.7774 -108066.8633 299.0906 -160109.6406 -107708.3101 299.6113 -426.6522 -401.7222 766759.2179 10.2546 11.1854 PRESSURE: 276360 33.6363 57.8298 76.6163 45.887 -30.1411 -67.5452 100.707 -100.52 5.15116 GPRESSURE: 276360 137.638 -1.87246 34.7008 67.2774 -13.9408 -114.924 139.456 -77.4647 -36.4701 PRESSAVG: 276360 -2.18474 -38.5651 -65.1384 -38.0209 -39.2354 -57.6437 -48.7084 -115.921 -40.2068 GPRESSAVG: 276360 -2.21445 -38.8144 -61.8603 -35.8057 -40.1954 -60.5935 -54.1685 -118.265 -38.6988 TIMING: 276360 CPU: 877.065, 0.00315056/step Wall: 877.065, 0.00315056/step, 0.19572 hours remaining, 238.507812 MB of memory in use. ENERGY: 276360 3997.9322 20436.4814 14635.4151 256.2209 -202600.3672 2862.4769 113.8151 0.0000 52188.1398 -108109.8859 299.9260 -160298.0257 -107745.4844 299.5051 2.8821 29.0756 765765.2974 -27.2090 -27.0362 LDB: ============= START OF LOAD BALANCING ============== 890.324 LDB: Largest compute 6992 load 0.029958 is 15.3% of average load 0.195964 LDB: Average compute 0.004389 is 2.2% of average load 0.195964 LDB: TIME 890.327 LOAD: AVG 0.195964 MAX 0.216918 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.711 MB LDB: TIME 890.328 LOAD: AVG 0.195964 MAX 0.216918 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.711 MB LDB: TIME 890.328 LOAD: AVG 0.195964 MAX 0.216918 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.711 MB LDB: ============== END OF LOAD BALANCING =============== 890.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 890.335 PRESSURE: 276400 138.586 -9.05055 -101.011 -42.0348 -42.4778 -10.7601 -42.373 40.0624 215.881 GPRESSURE: 276400 204.48 -85.9725 -99.8279 7.58501 -35.8402 87.981 39.4759 27.305 231.396 PRESSAVG: 276400 -70.5447 -41.1033 -15.7266 -54.9495 12.9722 -89.4249 17.7917 -78.5588 71.5488 GPRESSAVG: 276400 -71.3925 -47.281 -19.8524 -44.3142 12.2863 -79.8094 37.5808 -83.1645 72.0062 TIMING: 276400 CPU: 877.202, 0.00342732/step Wall: 877.202, 0.00342732/step, 0.212874 hours remaining, 236.453125 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: 276400 4008.8850 20411.7146 14670.2305 244.1410 -202633.9349 3027.1919 123.3977 0.0000 51988.1763 -108160.1980 298.7768 -160148.3743 -107792.4757 299.5528 103.9962 133.3454 766100.9147 4.6588 4.3000 PRESSURE: 276440 -267.775 -151.674 -104.263 -200.127 124.63 -215.987 -80.1202 -149.888 -26.1722 GPRESSURE: 276440 -208.921 -183.196 -141.452 -168.383 171.556 -273.649 15.188 -261.437 -44.0036 PRESSAVG: 276440 -47.0661 -23.2316 26.793 -67.5769 49.2824 -164.686 76.9145 -99.4008 27.9805 GPRESSAVG: 276440 -44.2204 -11.5355 17.5829 -69.768 51.786 -171.737 66.4423 -90.5694 23.6972 TIMING: 276440 CPU: 877.328, 0.00313298/step Wall: 877.328, 0.00313299/step, 0.194558 hours remaining, 236.453125 MB of memory in use. ENERGY: 276440 4010.5098 20493.0391 14592.8400 256.1235 -202249.9652 2581.7457 123.1099 0.0000 51982.7008 -108209.8965 298.7453 -160192.5973 -107860.2769 299.1419 -56.4391 -27.1228 767729.6081 10.0656 10.4209 PRESSURE: 276480 251.199 128.299 -146.736 103.397 19.0331 -33.9843 -183.608 -41.6815 66.637 GPRESSURE: 276480 237.907 141.015 -104.933 13.5426 74.757 11.6978 -191.122 -83.4675 76.7396 PRESSAVG: 276480 -49.0488 -10.1196 -84.9899 -49.9573 142.46 -87.3161 -102.515 -54.3292 -0.79915 GPRESSAVG: 276480 -47.2951 -9.29984 -73.7706 -64.3958 136.437 -96.1076 -109.106 -52.6908 2.3028 TIMING: 276480 CPU: 877.453, 0.00314041/step Wall: 877.453, 0.00314041/step, 0.194985 hours remaining, 236.453125 MB of memory in use. ENERGY: 276480 3954.6624 20610.5828 14626.2233 232.4937 -203025.1761 3176.7475 110.3458 0.0000 52005.1180 -108309.0025 298.8741 -160314.1206 -107959.3024 298.9178 112.2897 129.8013 765920.5464 30.8706 30.4814 PRESSURE: 276520 -16.7362 -39.344 -5.50179 -40.4615 -51.6394 -28.719 -5.36855 -65.1518 130.58 GPRESSURE: 276520 -6.19922 -107.184 -53.9109 -64.1633 7.95436 -80.3263 25.6122 -134.598 148.696 PRESSAVG: 276520 -7.14304 -59.187 -118.442 -61.9978 63.821 -31.2078 -143.228 -59.8018 21.9166 GPRESSAVG: 276520 -16.5217 -61.611 -126.548 -53.1091 71.2321 -26.2892 -137.123 -66.6162 25.5422 TIMING: 276520 CPU: 877.578, 0.00311285/step Wall: 877.578, 0.00311285/step, 0.193239 hours remaining, 236.453125 MB of memory in use. ENERGY: 276520 4027.2955 20474.5223 14672.3972 230.2233 -202681.0071 2901.3894 117.7589 0.0000 51977.9017 -108279.5189 298.7177 -160257.4205 -107918.1412 299.1836 20.7348 50.1503 766385.8091 26.1982 26.7509 PRESSURE: 276560 246.898 79.269 80.8108 96.8391 359.484 136.875 125.577 114.208 82.6514 GPRESSURE: 276560 286.192 45.4517 90.4353 110.381 429.278 202.51 137.085 154.916 37.269 PRESSAVG: 276560 -62.0622 -152.516 -128.122 -144.09 -26.0021 44.6555 -93.5974 8.11025 -29.8053 GPRESSAVG: 276560 -60.1745 -155.163 -122.571 -146.33 -33.2065 46.8489 -107.016 14.493 -27.3373 TIMING: 276560 CPU: 877.703, 0.00312396/step Wall: 877.703, 0.00312396/step, 0.193894 hours remaining, 236.453125 MB of memory in use. ENERGY: 276560 3925.6601 20585.2391 14643.2246 255.4616 -203155.8714 3383.2195 111.1120 0.0000 51854.7423 -108397.2123 298.0099 -160251.9546 -108035.6810 298.5368 229.6778 250.9129 765844.9561 -39.2898 -40.2395 PRESSURE: 276600 71.2197 -53.6761 -107.708 -21.4682 -209.211 -93.0612 -59.2263 -120.044 39.6127 GPRESSURE: 276600 13.4952 -20.3264 -80.9364 -49.7381 -77.0694 -11.6621 1.82147 -166.778 64.1293 PRESSAVG: 276600 -60.5585 -65.5913 -39.8412 -45.5769 -8.90897 -28.1512 13.481 -53.8822 7.48978 GPRESSAVG: 276600 -60.9927 -60.9393 -48.7746 -52.7827 -4.04434 -32.0617 29.2568 -45.965 3.78165 TIMING: 276600 CPU: 877.828, 0.00312261/step Wall: 877.828, 0.00312261/step, 0.193775 hours remaining, 236.453125 MB of memory in use. ENERGY: 276600 3932.6077 20570.3768 14676.3765 231.2423 -202581.6678 3121.2323 116.2220 0.0000 51609.4673 -108324.1431 296.6003 -159933.6103 -107968.1281 298.2144 -32.7930 0.1850 767018.6141 -20.6592 -20.4185 PRESSURE: 276640 -96.4997 -41.094 -212.046 -47.0562 -227.348 -34.2097 -170.944 -35.3329 108.586 GPRESSURE: 276640 -84.6549 -91.976 -154.069 -90.3152 -195.601 -63.2238 -83.6117 -97.1873 125.787 PRESSAVG: 276640 30.9257 -62.0746 -22.2332 -52.9544 98.5392 -43.3973 23.4186 -62.2956 -22.1324 GPRESSAVG: 276640 40.0875 -68.5576 -13.9303 -38.0675 87.5898 -37.5463 21.15 -77.1609 -20.9683 TIMING: 276640 CPU: 877.952, 0.00311645/step Wall: 877.952, 0.00311644/step, 0.193358 hours remaining, 236.453125 MB of memory in use. ENERGY: 276640 3971.3208 20438.8220 14651.1833 250.8548 -202862.7583 3093.2617 117.1658 0.0000 52001.6613 -108338.4886 298.8543 -160340.1499 -107973.1408 298.7790 -71.7539 -51.4899 766656.8462 35.7775 35.5697 PRESSURE: 276680 -165.359 -62.6417 -126.966 -52.7786 305.153 -118.116 -42.0857 -56.7475 -178.985 GPRESSURE: 276680 -107.756 -39.7745 -133.571 2.98835 310.18 -81.7531 -57.2088 -98.6873 -133.849 PRESSAVG: 276680 -78.194 -80.8031 -30.1169 -80.9134 55.4721 -81.8756 35.263 -58.2463 67.6479 GPRESSAVG: 276680 -82.3132 -86.0234 -29.0586 -88.5451 65.5714 -82.4807 20.5698 -50.3049 62.7262 TIMING: 276680 CPU: 878.077, 0.00311861/step Wall: 878.077, 0.00311861/step, 0.193458 hours remaining, 236.453125 MB of memory in use. ENERGY: 276680 4001.6399 20492.7477 14585.8840 243.4278 -202493.4473 2760.2198 108.7628 0.0000 51999.3915 -108301.3737 298.8412 -160300.7652 -107945.3507 298.5166 -13.0634 22.8583 766241.7871 14.9753 15.3281 PRESSURE: 276720 106.743 116.902 -5.79941 131.985 126.437 -147.605 93.2733 -95.3738 118.353 GPRESSURE: 276720 100.342 16.5713 -97.481 91.608 145.541 -163.642 36.3211 -127.463 180.29 PRESSAVG: 276720 -43.7393 -69.6061 -74.6434 -53.0583 -23.9147 -49.88 14.9743 23.2931 -83.5405 GPRESSAVG: 276720 -41.439 -56.9615 -78.6283 -46.0902 -25.1196 -56.1941 22.5897 21.1357 -84.8426 TIMING: 276720 CPU: 878.202, 0.00311961/step Wall: 878.202, 0.00311961/step, 0.193485 hours remaining, 236.453125 MB of memory in use. ENERGY: 276720 3921.1728 20465.6367 14666.2951 238.3897 -202618.4254 2905.4207 114.9439 0.0000 52056.4376 -108250.1289 299.1691 -160306.5666 -107889.6138 298.8756 117.1776 142.0578 767135.6287 -50.3981 -50.4671 PRESSURE: 276760 381.264 -54.0532 30.5401 -39.7603 -83.6297 175.233 153.378 177.275 225.737 GPRESSURE: 276760 342.372 10.9845 122.75 -77.9628 0.453404 144.628 308.031 67.4444 271.83 PRESSAVG: 276760 -86.5687 -78.679 -157.139 -57.7592 12.0413 25.8977 -45.9891 52.9317 15.7894 GPRESSAVG: 276760 -96.1863 -85.0547 -153.642 -66.0957 15.7424 23.6934 -44.0564 57.0915 20.9845 TIMING: 276760 CPU: 878.326, 0.00311511/step Wall: 878.326, 0.00311511/step, 0.193172 hours remaining, 236.453125 MB of memory in use. ENERGY: 276760 3991.8217 20391.0949 14706.3425 248.0647 -202825.7819 2912.8706 113.5926 0.0000 52277.4798 -108184.5151 300.4394 -160461.9949 -107817.5694 299.1162 174.4571 204.8849 766995.5403 -19.5793 -19.8198 PRESSURE: 276800 -311.098 98.3403 198.157 107.416 -103.003 92.2635 306.567 52.2944 108.496 GPRESSURE: 276800 -336.523 113.455 107.927 153.143 -62.3125 99.3789 291.658 222.368 157.437 PRESSAVG: 276800 -32.6187 61.9677 -4.5098 71.4643 10.6491 -15.9458 117.034 -32.2843 -21.077 GPRESSAVG: 276800 -27.4837 63.5743 -4.52952 77.6169 8.61689 -10.723 117.417 -29.9972 -24.7214 TIMING: 276800 CPU: 878.451, 0.00311774/step Wall: 878.451, 0.00311774/step, 0.1933 hours remaining, 236.453125 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: 276800 3997.5351 20469.1238 14700.7512 249.0880 -202502.0736 2844.2530 117.1842 0.0000 52054.9362 -108069.2021 299.1604 -160124.1383 -107714.9917 299.4375 -101.8685 -80.4662 768029.5087 -14.3489 -14.5294 PRESSURE: 276840 -263.104 -47.1867 -272.913 -36.7281 118.846 277.657 -240.983 234.855 175.041 GPRESSURE: 276840 -218.077 -142.281 -168.742 -18.9906 181.207 335.035 -176.713 270.296 147.218 PRESSAVG: 276840 14.7304 -71.162 -61.5067 -67.8558 45.2514 124.817 6.667 84.8471 13.26 GPRESSAVG: 276840 20.5467 -68.816 -68.9156 -75.3751 38.3896 117.995 16.5344 82.0786 14.6368 TIMING: 276840 CPU: 878.575, 0.00308918/step Wall: 878.575, 0.00308918/step, 0.191495 hours remaining, 236.453125 MB of memory in use. ENERGY: 276840 3979.6707 20510.0556 14693.3801 239.6101 -203103.0435 3235.7774 111.6661 0.0000 52245.8944 -108086.9892 300.2579 -160332.8835 -107722.6127 299.5511 10.2610 36.7827 766271.9821 24.4140 24.5244 PRESSURE: 276880 -266.383 64.186 254.302 55.9844 -526.304 -15.0155 191.963 -10.4221 -161.954 GPRESSURE: 276880 -183.661 23.2272 245.466 64.8043 -476.427 -18.2132 58.9183 -11.2676 -210.203 PRESSAVG: 276880 23.7424 59.5826 26.1504 74.0785 -37.6959 56.2068 7.43547 32.4809 91.3639 GPRESSAVG: 276880 12.7819 46.7361 25.6932 85.9756 -24.2039 58.2757 7.91244 31.982 89.0021 TIMING: 276880 CPU: 878.698, 0.00307849/step Wall: 878.698, 0.00307849/step, 0.190798 hours remaining, 236.453125 MB of memory in use. ENERGY: 276880 4001.9349 20441.4244 14680.5598 259.6132 -202526.0691 2706.9106 115.1943 0.0000 52204.3043 -108116.1276 300.0189 -160320.4319 -107753.9606 300.0223 -318.2135 -290.0971 766743.1362 25.8035 25.8600 PRESSURE: 276920 -219.865 -59.5227 -374.78 -56.2746 77.4391 -112.752 -443.359 -50.4659 -62.6979 GPRESSURE: 276920 -144.532 -159.868 -359.258 -46.1153 61.2212 -31.3462 -376.504 -69.4564 -37.9247 PRESSAVG: 276920 -64.8264 -16.8644 -14.2143 -25.828 122.389 -81.2308 -101.879 -42.8686 -4.75595 GPRESSAVG: 276920 -56.2575 -5.76203 -4.32638 -37.3184 111.799 -76.0849 -115.17 -47.59 -3.08004 TIMING: 276920 CPU: 878.821, 0.00308203/step Wall: 878.821, 0.00308203/step, 0.190983 hours remaining, 236.453125 MB of memory in use. ENERGY: 276920 4011.8465 20414.6797 14692.5634 251.8480 -202619.7846 2843.1288 120.9232 0.0000 52045.9710 -108238.8240 299.1089 -160284.7950 -107867.7490 298.8895 -68.3746 -40.4119 766924.2542 17.6022 17.4872 PRESSURE: 276960 31.8531 1.36509 -186.559 3.97369 214.011 -97.9331 -218.06 -77.427 -322.306 GPRESSURE: 276960 13.1794 -30.729 -153.867 93.8488 245.929 -51.6845 -234.32 -76.5798 -258.864 PRESSAVG: 276960 -143.48 24.7151 -176.282 33.4502 37.8541 -29.12 -217.167 12.172 -19.7597 GPRESSAVG: 276960 -139.9 31.6776 -183.098 30.0765 37.1465 -25.0757 -209.474 9.73408 -20.825 TIMING: 276960 CPU: 878.945, 0.00309409/step Wall: 878.945, 0.00309409/step, 0.191696 hours remaining, 236.453125 MB of memory in use. ENERGY: 276960 4006.1698 20492.5340 14661.2505 259.5873 -202918.0718 3096.6369 112.2999 0.0000 52086.1821 -108203.4113 299.3400 -160289.5934 -107835.1665 299.1398 -25.4808 0.0815 765987.6512 -41.7953 -41.1929 PRESSURE: 277000 -393.066 27.9247 -362.422 -7.28278 -100.203 -183.04 -386.558 -162.799 -291.68 GPRESSURE: 277000 -248.466 -54.4146 -303.043 -4.15579 -91.4184 -140.033 -424.774 -253.053 -364.728 PRESSAVG: 277000 -87.832 -47.8565 -60.9282 -64.6411 97.4045 -123.743 -79.4812 -100.362 9.91551 GPRESSAVG: 277000 -92.9096 -53.1627 -63.4067 -59.3718 101.833 -126.35 -82.3524 -101.18 8.80222 TIMING: 277000 CPU: 879.072, 0.00317215/step Wall: 879.072, 0.00317214/step, 0.196497 hours remaining, 236.453125 MB of memory in use. ENERGY: 277000 4060.0710 20487.9537 14655.9615 234.1626 -202574.8394 2682.5644 117.9470 0.0000 52103.4627 -108232.7165 299.4393 -160336.1792 -107871.2612 299.5239 -261.6499 -234.8708 766358.2259 6.4960 5.9086 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 -103.832 -182.906 -73.7253 -233.085 -189.885 -75.7336 -59.4689 -59.5136 38.411 GPRESSURE: 277040 -138.785 -102.929 -92.0159 -185.043 -132.984 -53.225 2.71557 -114.384 102.651 PRESSAVG: 277040 11.1238 -112.688 -71.1963 -153.59 12.3428 -22.2951 -76.2672 -12.0301 -35.9274 GPRESSAVG: 277040 11.4142 -117.592 -71.1681 -151.866 11.7304 -17.9567 -72.493 -10.7188 -34.3116 TIMING: 277040 CPU: 879.247, 0.00437239/step Wall: 879.247, 0.00437239/step, 0.270797 hours remaining, 236.578125 MB of memory in use. ENERGY: 277040 4020.8089 20463.2495 14722.6997 249.7494 -202578.1974 2684.0563 119.0114 0.0000 52068.3527 -108250.2696 299.2375 -160318.6223 -107886.5258 299.4683 -85.1019 -56.3725 765479.5058 -4.1536 -3.7223 PRESSURE: 277080 -92.3282 186.024 -21.1202 115.312 25.3339 37.6544 21.8437 -13.8181 -175.536 GPRESSURE: 277080 -91.9665 124.444 -127.691 108.881 90.9326 10.4095 36.3539 92.1606 -176.809 PRESSAVG: 277080 58.0404 57.9425 -41.8831 -8.35473 -62.4941 -38.9743 -1.75494 -46.8266 0.0381303 GPRESSAVG: 277080 57.0305 57.4213 -34.8128 -2.44859 -60.8897 -36.7887 -7.2967 -44.1116 -2.19521 TIMING: 277080 CPU: 879.371, 0.00310672/step Wall: 879.371, 0.00310672/step, 0.192375 hours remaining, 236.578125 MB of memory in use. ENERGY: 277080 4064.3576 20410.3236 14672.8535 243.9278 -202735.9847 2933.7246 118.1907 0.0000 52055.1732 -108237.4337 299.1618 -160292.6069 -107869.3641 299.3450 -80.8434 -59.2810 764711.7647 -1.4719 -2.0181 PRESSURE: 277120 138.147 -43.1155 64.0806 -80.5172 -132.431 83.2031 67.7241 -74.2552 -4.98621 GPRESSURE: 277120 75.2326 -114.805 70.0253 -13.2492 -71.036 114.384 57.2732 -143.76 79.2921 PRESSAVG: 277120 11.0062 4.31475 -34.5952 -52.2069 -83.5567 169.869 -8.2507 54.6801 17.6011 GPRESSAVG: 277120 12.6151 0.501031 -37.9428 -59.2357 -90.2526 165.142 -3.15225 52.7561 23.6489 TIMING: 277120 CPU: 879.495, 0.00310571/step Wall: 879.495, 0.00310571/step, 0.192278 hours remaining, 236.578125 MB of memory in use. ENERGY: 277120 3972.8826 20466.1237 14641.6392 236.9480 -202735.4401 2854.6215 113.2467 0.0000 52214.2126 -108235.7658 300.0758 -160449.9784 -107871.0692 299.0441 0.2433 27.8296 765330.5162 -18.3165 -17.9962 PRESSURE: 277160 227.891 112.191 13.6514 92.8915 139.413 222.299 1.12456 33.7233 89.956 GPRESSURE: 277160 242.854 179.069 30.7226 -30.6934 179.417 305.952 31.925 -54.7471 110.36 PRESSAVG: 277160 -6.73312 15.2003 103.847 -17.4416 -35.7839 144.131 94.3227 -30.8781 -1.94548 GPRESSAVG: 277160 -8.81504 25.1616 105.102 -22.1157 -27.4035 143.15 94.1202 -36.3926 -10.4033 TIMING: 277160 CPU: 879.62, 0.00311048/step Wall: 879.62, 0.00311048/step, 0.192538 hours remaining, 236.578125 MB of memory in use. ENERGY: 277160 3998.2695 20624.0035 14641.1044 251.4962 -202921.2760 2985.8496 109.7526 0.0000 52005.4516 -108305.3486 298.8760 -160310.8001 -107945.6157 299.1027 152.4200 177.5437 764961.0462 -14.8208 -15.5406 PRESSURE: 277200 -282.125 -51.5674 53.0894 -47.4733 -220.542 418.068 80.7755 226.831 96.5245 GPRESSURE: 277200 -335.746 -109.609 168.346 53.0644 -193.552 393.692 -54.8495 253.417 220.226 PRESSAVG: 277200 13.3977 -81.1039 101.95 -81.1202 36.527 257.59 113.14 65.1987 94.9192 GPRESSAVG: 277200 11.9327 -81.235 110.034 -77.056 28.6302 262.503 103.136 60.8859 104.28 TIMING: 277200 CPU: 879.744, 0.00310424/step Wall: 879.744, 0.00310424/step, 0.192118 hours remaining, 236.578125 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: 277200 4030.5692 20456.1073 14675.6562 257.4363 -202678.8133 2893.4113 113.5477 0.0000 51867.9199 -108384.1654 298.0856 -160252.0853 -108022.8672 299.1650 -135.3807 -103.0240 765856.9297 48.2813 48.2808 PRESSURE: 277240 -163.624 -195.979 96.1764 -232.532 -191.237 75.4783 166.539 6.86715 -363.452 GPRESSURE: 277240 -161.274 -196.106 87.1395 -247.816 -124.84 97.3933 101.991 -78.2903 -371.357 PRESSAVG: 277240 19.7192 13.5739 -8.39044 -1.30133 -18.8197 130.114 44.8989 -0.105348 48.3423 GPRESSAVG: 277240 16.8839 8.41441 -10.6468 -5.62265 -9.40411 129.417 49.4412 -0.204576 41.5168 TIMING: 277240 CPU: 879.868, 0.00310174/step Wall: 879.868, 0.00310174/step, 0.191929 hours remaining, 236.578125 MB of memory in use. ENERGY: 277240 4006.2187 20481.2243 14637.3328 244.3412 -202751.1545 2812.8480 117.6575 0.0000 51870.8173 -108580.7148 298.1023 -160451.5321 -108226.2383 298.3339 -239.4373 -219.1569 766102.8093 16.4139 16.3322 PRESSURE: 277280 20.0315 -124.541 75.0543 -166.387 251.344 103.521 143.852 105.872 -343.364 GPRESSURE: 277280 47.1193 -94.8622 115.708 -169.568 255.991 134.722 164.954 40.4577 -297.867 PRESSAVG: 277280 -137.305 30.8341 31.8665 -12.6004 119.457 51.6377 104.249 17.6528 -77.921 GPRESSAVG: 277280 -129.222 35.6999 23.4481 -19.5558 112.643 52.8994 103.073 28.8638 -79.3167 TIMING: 277280 CPU: 879.992, 0.00310347/step Wall: 879.992, 0.00310347/step, 0.192001 hours remaining, 236.578125 MB of memory in use. ENERGY: 277280 3976.0778 20474.1267 14700.0378 240.2284 -203199.5474 2977.4390 114.2380 0.0000 52134.2158 -108583.1840 299.6161 -160717.3997 -108225.3464 298.8409 -23.9962 1.7480 764210.9027 -31.9229 -31.9653 PRESSURE: 277320 131.227 85.6897 -87.4815 84.8389 -33.5586 -53.9066 -45.6014 36.568 246.685 GPRESSURE: 277320 250.557 36.3216 -66.7241 155.381 3.74739 -160.696 -24.4854 36.5156 165.349 PRESSAVG: 277320 -31.4523 10.5706 25.7518 -9.2498 20.0157 -35.7485 72.7523 8.57923 43.3803 GPRESSAVG: 277320 -33.7982 4.93012 34.738 -4.53971 23.9187 -34.4404 89.442 -0.586197 40.8262 TIMING: 277320 CPU: 880.117, 0.00311767/step Wall: 880.117, 0.00311767/step, 0.192845 hours remaining, 236.578125 MB of memory in use. ENERGY: 277320 4001.3108 20504.4498 14658.3208 261.1443 -203115.8782 3063.2592 109.8706 0.0000 51921.6923 -108595.8305 298.3947 -160517.5228 -108240.0030 299.3781 114.7846 139.8846 764744.7450 10.6479 10.3156 PRESSURE: 277360 277.3 111.805 -172.039 103.198 121.445 -171.4 -108.089 -77.586 469.998 GPRESSURE: 277360 301.386 34.0937 -261.985 128.488 196.884 -115.61 -226.235 43.0928 454.15 PRESSAVG: 277360 50.1213 71.7181 -172.641 62.3566 -147.443 -53.8448 -107.764 44.4506 -36.2942 GPRESSAVG: 277360 47.4623 73.3714 -187.625 64.7276 -149.806 -66.3793 -120.132 54.0264 -30.658 TIMING: 277360 CPU: 880.241, 0.00309497/step Wall: 880.241, 0.00309497/step, 0.191407 hours remaining, 236.578125 MB of memory in use. ENERGY: 277360 3966.0149 20463.9110 14633.4504 264.0846 -203200.6200 3180.6083 114.0391 0.0000 51883.6427 -108694.8689 298.1760 -160578.5116 -108325.5472 298.3066 289.5810 317.4732 765996.1284 -44.5388 -44.3340 PRESSURE: 277400 3.32828 62.6754 63.6652 80.4921 6.31465 -33.1874 96.1043 35.0906 243.417 GPRESSURE: 277400 89.8654 132.148 33.5255 96.1278 54.7405 -84.8658 58.7818 -123.823 204.858 PRESSAVG: 277400 43.3876 78.0882 27.7672 85.8297 -74.7646 -175.601 72.3539 -94.6364 51.0613 GPRESSAVG: 277400 46.3118 71.1992 43.048 95.1426 -72.8008 -176.184 69.746 -98.9908 47.1773 TIMING: 277400 CPU: 880.364, 0.00309586/step Wall: 880.364, 0.00309586/step, 0.191427 hours remaining, 236.578125 MB of memory in use. ENERGY: 277400 3949.7252 20488.0048 14648.4290 238.4984 -203020.1216 3084.8756 117.6941 0.0000 51891.4446 -108601.4499 298.2208 -160492.8945 -108236.3553 298.2126 84.3534 116.4879 765917.5079 6.5614 6.8961 PRESSURE: 277440 -27.5667 -131.781 -73.9949 -107.16 -169.406 -215.071 -46.4026 -181.675 -538.012 GPRESSURE: 277440 -15.901 -146.042 -81.0766 -71.9337 -145.762 -205.038 -48.6973 -60.5342 -490.554 PRESSAVG: 277440 90.8915 -49.6562 -8.11774 -34.5659 14.543 -86.6808 16.2981 -36.501 -98.1926 GPRESSAVG: 277440 85.0354 -51.9695 -19.2587 -36.3928 13.1822 -78.5952 18.3388 -33.8471 -91.7022 TIMING: 277440 CPU: 880.489, 0.00312094/step Wall: 880.489, 0.00312094/step, 0.192943 hours remaining, 236.578125 MB of memory in use. ENERGY: 277440 4067.8839 20457.7252 14633.5512 269.5764 -203072.7576 2796.3925 104.1982 0.0000 52079.3315 -108664.0985 299.3006 -160743.4300 -108301.8267 298.5306 -244.9950 -217.4057 766454.3817 2.4140 2.1718 PRESSURE: 277480 -210.062 7.76861 135.361 -3.61583 -58.4849 223.293 170.358 208.021 -233.291 GPRESSURE: 277480 -87.0977 13.7223 64.6398 -76.2535 -152.847 171.863 155.491 154.556 -183.133 PRESSAVG: 277480 28.2669 34.0313 -62.1348 44.7401 -26.4806 -33.1905 -30.1752 -40.3387 6.93746 GPRESSAVG: 277480 36.671 44.4903 -51.2783 39.0074 -28.5672 -41.2601 -33.008 -35.5109 0.375443 TIMING: 277480 CPU: 880.614, 0.00311809/step Wall: 880.614, 0.00311809/step, 0.192733 hours remaining, 236.578125 MB of memory in use. ENERGY: 277480 3929.9960 20397.4932 14687.3724 254.1466 -203077.9719 3071.7014 106.4240 0.0000 51979.0633 -108651.7748 298.7244 -160630.8382 -108290.9737 298.3827 -167.2794 -141.0260 766311.7875 2.9079 2.8264 PRESSURE: 277520 -8.89727 -90.9744 -242.671 -132.118 -8.31595 -167.798 -176.037 -189.275 -359.504 GPRESSURE: 277520 -128.233 -123.668 -195.029 -155.698 108.223 -138.82 -124.342 -138.418 -267.53 PRESSAVG: 277520 -104.041 -17.6425 45.8745 -45.0521 95.6991 -30.0009 96.7185 -45.4433 2.46961 GPRESSAVG: 277520 -108.498 -19.8756 46.8936 -49.4946 97.5571 -24.9789 103.725 -52.1075 5.55134 TIMING: 277520 CPU: 880.739, 0.00312356/step Wall: 880.739, 0.00312356/step, 0.193036 hours remaining, 236.578125 MB of memory in use. ENERGY: 277520 4018.3733 20393.2671 14731.0971 264.3593 -203086.2747 3148.4393 125.9392 0.0000 51819.6893 -108585.1100 297.8085 -160404.7994 -108235.9773 298.4030 -125.5723 -95.8467 766087.5950 -1.9575 -1.7966 PRESSURE: 277560 165.623 15.779 1.52068 -42.2311 126.625 -40.5953 68.2615 -69.828 97.1799 GPRESSURE: 277560 217.637 -160.759 60.6637 -68.3448 116.133 3.58285 67.2252 -140.993 132.354 PRESSAVG: 277560 79.4554 -11.7614 -99.6551 -62.6324 15.8858 -51.0923 -26.357 -78.1829 73.7451 GPRESSAVG: 277560 80.614 -22.8518 -105.959 -58.4703 17.5323 -47.2323 -30.2115 -83.0821 71.382 TIMING: 277560 CPU: 880.863, 0.0031058/step Wall: 880.863, 0.00310581/step, 0.191904 hours remaining, 236.578125 MB of memory in use. ENERGY: 277560 3981.1901 20402.9246 14708.1066 267.8758 -203046.8212 3206.8289 115.7796 0.0000 51780.5505 -108583.5652 297.5835 -160364.1157 -108226.0186 298.3868 129.8090 155.3746 765832.4854 56.3621 56.5095 PRESSURE: 277600 473.922 -154.293 67.2823 -207.997 -18.7807 35.8742 71.5082 -31.9641 -174.896 GPRESSURE: 277600 555.47 -195.178 49.4707 -150.919 30.4833 -7.60621 37.2667 -72.9308 -201.183 PRESSAVG: 277600 13.7215 -103.675 13.1718 -159.502 -21.0998 -24.4793 51.9971 -79.7274 -85.732 GPRESSAVG: 277600 12.1056 -100.387 5.12173 -157.626 -23.3852 -29.6564 50.5585 -76.391 -81.3744 TIMING: 277600 CPU: 880.987, 0.00310793/step Wall: 880.987, 0.00310793/step, 0.192001 hours remaining, 236.578125 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: 277600 3928.9734 20490.8344 14616.3612 252.9420 -202835.0038 2943.8286 117.0145 0.0000 51845.0374 -108640.0123 297.9541 -160485.0497 -108284.5940 298.0502 93.4151 128.2569 765623.6802 -31.0368 -30.8847 PRESSURE: 277640 196.041 30.3896 204.624 -42.703 -71.5753 210.112 157.507 73.9676 -115.054 GPRESSURE: 277640 288.496 52.1914 237.222 -101.531 -74.4595 241.841 117.85 -23.7965 -146.757 PRESSAVG: 277640 119.996 39.7837 24.2421 -19.2547 13.8304 123.624 -9.07547 34.5936 -40.4855 GPRESSAVG: 277640 117.143 43.6304 32.313 -20.8449 11.2176 117.4 -8.22096 44.8131 -36.1272 TIMING: 277640 CPU: 881.113, 0.00314664/step Wall: 881.113, 0.00314664/step, 0.194358 hours remaining, 236.578125 MB of memory in use. ENERGY: 277640 3954.9936 20632.9436 14657.3182 254.1042 -203205.2396 3083.2665 113.3647 0.0000 51811.7030 -108697.5459 297.7626 -160509.2489 -108335.6754 297.8561 3.1375 22.4265 765611.5421 31.1135 30.7445 PRESSURE: 277680 -137.993 200.525 -30.8956 121.459 -118.314 371.043 -51.573 215.907 -289.014 GPRESSURE: 277680 -107.75 263.13 -42.4058 132.642 -94.3897 351.014 66.2691 245.398 -265.098 PRESSAVG: 277680 -3.38529 131.145 25.9865 54.5852 -156.566 206.63 2.12029 56.1649 67.1603 GPRESSAVG: 277680 9.73107 131.403 30.477 55.4542 -156.998 205.438 2.68872 52.0814 56.1772 TIMING: 277680 CPU: 881.237, 0.00308917/step Wall: 881.237, 0.00308916/step, 0.190773 hours remaining, 236.578125 MB of memory in use. ENERGY: 277680 3895.6794 20503.9103 14621.8030 256.0171 -203231.1745 3109.4494 108.6927 0.0000 51989.8865 -108745.7362 298.7866 -160735.6227 -108379.7871 298.5946 -181.7737 -155.7458 765333.6385 -30.9305 -30.3631 PRESSURE: 277720 166.177 65.8021 -5.29451 -26.3704 -90.3809 439.353 -70.59 307.441 -38.9401 GPRESSURE: 277720 248.702 -156.248 -51.3606 47.2031 -131.522 421.006 -123.35 205.956 5.55196 PRESSAVG: 277720 78.9064 46.1414 15.5741 -41.5972 -180.261 308.075 -25.773 151.602 -2.35241 GPRESSAVG: 277720 72.4098 51.1261 11.9946 -54.851 -176.462 315.78 -20.9052 140.741 -0.849649 TIMING: 277720 CPU: 881.361, 0.00311337/step Wall: 881.361, 0.00311338/step, 0.192234 hours remaining, 236.578125 MB of memory in use. ENERGY: 277720 3955.0592 20411.9776 14630.8701 265.0572 -203023.4377 2882.1408 116.3568 0.0000 52017.8114 -108744.1644 298.9471 -160761.9758 -108383.2921 298.3234 12.2855 40.9109 765497.6292 -34.5689 -34.9674 PRESSURE: 277760 -299.214 -124.027 -114.185 -215.511 -628.843 -146.903 -196.11 -202.027 38.4087 GPRESSURE: 277760 -303.166 -68.4951 -88.122 -154.987 -591.439 -130.627 -167.521 -237.613 86.6265 PRESSAVG: 277760 38.6256 -2.5863 18.7845 -98.3857 -127.063 22.0657 -67.5268 -73.2221 -5.17005 GPRESSAVG: 277760 35.9116 1.21025 18.5387 -90.7762 -126.419 12.778 -66.207 -55.1234 -2.47004 TIMING: 277760 CPU: 881.485, 0.00308209/step Wall: 881.485, 0.00308209/step, 0.190268 hours remaining, 236.578125 MB of memory in use. ENERGY: 277760 3893.8652 20592.1399 14631.4868 274.5754 -203082.3548 2943.2194 113.2805 0.0000 51841.7920 -108791.9956 297.9355 -160633.7876 -108435.3085 298.0620 -296.5495 -269.3260 766278.7161 -31.2026 -30.9926 PRESSURE: 277800 -113.23 351.816 91.2658 257.809 -189.347 -90.5135 30.1507 -24.0804 -105.941 GPRESSURE: 277800 -181.801 298.809 62.277 216.211 -78.6357 -111.015 14.3087 -172.139 -72.5086 PRESSAVG: 277800 -55.6332 73.5601 115.217 -25.0221 17.6762 -14.6211 38.4421 5.20693 5.34346 GPRESSAVG: 277800 -60.8406 65.3515 111.282 -15.9603 17.5572 -10.1761 33.9514 -4.07295 10.0181 TIMING: 277800 CPU: 881.608, 0.00309481/step Wall: 881.608, 0.00309481/step, 0.191018 hours remaining, 236.578125 MB of memory in use. ENERGY: 277800 3976.8003 20391.2349 14658.9323 252.3293 -202784.4709 2680.6661 108.6497 0.0000 51829.4442 -108886.4142 297.8645 -160715.8584 -108524.2847 298.8499 -136.1727 -110.9817 766461.6342 -10.8712 -11.0885 PRESSURE: 277840 34.3127 53.0463 157.273 43.4551 -6.52838 119.177 136.716 140.264 78.8701 GPRESSURE: 277840 147.209 118.818 155.391 -38.9757 -11.6403 -17.1538 69.8369 231.13 51.6213 PRESSAVG: 277840 13.0429 23.8989 86.1057 -27.1538 -116.459 -36.2832 43.7469 17.3762 -66.5479 GPRESSAVG: 277840 21.087 27.2886 89.0335 -29.0329 -118.994 -32.33 44.4504 11.796 -69.77 TIMING: 277840 CPU: 881.732, 0.00308811/step Wall: 881.732, 0.00308811/step, 0.190571 hours remaining, 236.578125 MB of memory in use. ENERGY: 277840 3965.5171 20472.1996 14710.5388 238.7949 -203180.9432 3095.9515 112.2488 0.0000 51740.3663 -108845.3262 297.3526 -160585.6925 -108485.8301 297.8281 35.5515 62.3967 765464.7467 -56.6546 -55.8922 PRESSURE: 277880 74.2099 -73.6442 -20.8659 -33.8918 16.9317 71.4287 4.11033 96.4029 -32.238 GPRESSURE: 277880 41.4553 -95.0261 75.805 190.754 101.011 17.7779 -14.6599 82.1484 -3.16769 PRESSAVG: 277880 8.63192 6.94218 -26.9939 24.6753 -16.7419 22.4632 -11.4229 41.9793 -21.8823 GPRESSAVG: 277880 4.99299 -2.41538 -25.4632 22.7819 -7.90498 22.5168 -6.95027 38.485 -24.753 TIMING: 277880 CPU: 881.856, 0.00309683/step Wall: 881.856, 0.00309683/step, 0.191074 hours remaining, 236.578125 MB of memory in use. ENERGY: 277880 3972.2302 20510.6663 14736.1703 246.3241 -203395.2564 3194.1149 119.2081 0.0000 51880.1708 -108736.3716 298.1561 -160616.5424 -108371.2286 298.2173 19.6345 46.4329 765745.7008 -9.9974 -9.2217 PRESSURE: 277920 234.183 103.288 -51.8619 182.454 -221.29 24.9305 -19.406 5.20726 -48.6792 GPRESSURE: 277920 238.77 70.9927 46.2629 128.476 -171.51 53.6571 -123.768 -0.140412 -26.532 PRESSAVG: 277920 134.743 -32.4333 5.68049 23.8322 -120.757 -78.7934 23.5803 -76.4111 -14.786 GPRESSAVG: 277920 135.261 -28.9839 12.4945 25.8919 -123.42 -76.7975 14.9837 -68.4576 -13.0173 TIMING: 277920 CPU: 881.98, 0.00309913/step Wall: 881.98, 0.00309913/step, 0.191182 hours remaining, 236.578125 MB of memory in use. ENERGY: 277920 3995.4174 20492.2069 14691.4076 243.9885 -203573.7370 3198.8212 114.9018 0.0000 52151.1321 -108685.8614 299.7133 -160836.9935 -108328.4902 299.2631 -11.9285 13.5759 764938.7444 -0.2669 -0.3920 PRESSURE: 277960 -295.332 -27.5158 -16.7537 40.7663 10.1055 281.833 138.85 193.513 6.77798 GPRESSURE: 277960 -183.39 -1.43565 -10.9169 -17.1112 -21.0324 218.117 142.966 244.525 9.37283 PRESSAVG: 277960 -65.2288 20.5462 -87.9687 103.823 -37.7013 71.6214 10.2649 13.1811 -85.2338 GPRESSAVG: 277960 -54.8061 21.3453 -93.7603 107.932 -41.8689 67.0054 11.6599 15.2608 -89.2986 TIMING: 277960 CPU: 882.104, 0.00310423/step Wall: 882.104, 0.00310424/step, 0.191462 hours remaining, 236.578125 MB of memory in use. ENERGY: 277960 4068.5875 20384.8336 14633.5488 242.5833 -202890.6404 2740.5005 113.8282 0.0000 52010.5262 -108696.2322 298.9052 -160706.7584 -108330.5620 298.9220 -92.8163 -65.0166 765321.3231 -62.7213 -61.9912 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 278000 WRITING COORDINATES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 278000 83.188 -258.517 -171.583 -218.25 -390.386 -85.9014 -34.2728 -192.751 327.315 GPRESSURE: 278000 7.51486 -188.861 -180.101 -249.918 -305.315 -51.9009 -44.9359 -111.574 381.059 PRESSAVG: 278000 25.2907 -72.2031 -168.194 -22.0104 80.474 111.195 -7.94454 19.7302 66.3164 GPRESSAVG: 278000 18.8489 -67.4738 -165.684 -23.3855 85.5152 112.635 -7.54504 17.5087 68.3698 TIMING: 278000 CPU: 882.334, 0.00575585/step Wall: 882.334, 0.00575585/step, 0.354944 hours remaining, 236.578125 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: 278000 3974.1652 20522.4616 14673.5845 268.7911 -203293.1820 3176.3261 110.7140 0.0000 51789.8154 -108777.3241 297.6368 -160567.1394 -108416.9562 298.6394 6.7056 27.7527 765182.2210 57.3604 57.5779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 278000 PRESSURE: 278040 -84.655 111.79 -214.058 130.885 272.741 120.806 -174.308 -3.59921 535.841 GPRESSURE: 278040 -3.12961 106.558 -182.82 132.514 266.008 68.8418 -231.661 -121.241 539.112 PRESSAVG: 278040 44.2279 -67.1293 -131.768 -39.8641 38.9584 112.848 -43.0931 7.39719 -44.7156 GPRESSAVG: 278040 46.5864 -71.872 -135.759 -40.4598 37.6145 114.97 -36.1457 11.385 -44.125 TIMING: 278040 CPU: 882.477, 0.00357052/step Wall: 882.477, 0.00357052/step, 0.220143 hours remaining, 236.578125 MB of memory in use. ENERGY: 278040 3964.3843 20330.6696 14667.4939 283.2095 -203451.1324 3328.7044 109.6345 0.0000 51994.5362 -108772.5000 298.8133 -160767.0362 -108411.7435 298.4495 241.3092 267.3302 765100.0805 12.8236 13.3586 PRESSURE: 278080 -27.0802 -6.18261 172.175 -21.5657 -6.21305 221.206 162.481 209.563 193.002 GPRESSURE: 278080 -79.6426 46.5763 203.499 -51.3014 88.2525 221.272 131.264 148.392 234.382 PRESSAVG: 278080 -102.5 54.3283 -6.31182 60.8331 72.2593 110.922 -1.76814 35.683 -34.2815 GPRESSAVG: 278080 -107.447 55.6964 -6.29135 51.5755 76.2998 113.868 -8.42643 31.2983 -33.3796 TIMING: 278080 CPU: 882.601, 0.00310196/step Wall: 882.601, 0.00310196/step, 0.191219 hours remaining, 236.578125 MB of memory in use. ENERGY: 278080 3933.5264 20421.7339 14658.1869 250.3025 -203598.9556 3469.3429 106.0824 0.0000 51880.0304 -108879.7502 298.1552 -160759.7805 -108520.1044 298.0337 53.2363 80.9974 765001.0057 -21.5072 -21.5089 PRESSURE: 278120 42.6612 72.463 262.285 10.5188 168.21 -193.041 265.306 -98.5081 -177.809 GPRESSURE: 278120 197.467 5.23808 185.529 39.1989 122.268 -243.814 245.991 81.1189 -217.061 PRESSAVG: 278120 -64.695 67.8301 38.8582 32.4731 28.6695 64.7302 41.5992 112.863 44.1302 GPRESSAVG: 278120 -65.0629 65.2639 41.4984 36.5397 27.4572 63.4763 41.6701 113.953 46.9397 TIMING: 278120 CPU: 882.725, 0.0031059/step Wall: 882.725, 0.0031059/step, 0.191427 hours remaining, 236.578125 MB of memory in use. ENERGY: 278120 4004.3207 20584.7778 14640.5959 244.2485 -203932.2788 3436.3711 110.8777 0.0000 51964.4362 -108946.6509 298.6403 -160911.0871 -108590.7892 298.5310 11.0209 34.2247 763762.3270 2.7016 3.1114 PRESSURE: 278160 400.234 148.406 -74.0055 51.8827 97.7742 133.391 -115.891 188.895 485.706 GPRESSURE: 278160 318.154 114.713 16.8183 62.9061 237.642 116.717 -3.15869 199.75 517.946 PRESSAVG: 278160 33.5025 168.475 11.0542 74.9737 120.089 17.0694 6.31453 113.173 70.2781 GPRESSAVG: 278160 37.2049 169.331 9.91394 77.1544 121.812 15.0815 8.34722 117.004 66.6361 TIMING: 278160 CPU: 882.85, 0.00310619/step Wall: 882.85, 0.00310619/step, 0.191411 hours remaining, 236.578125 MB of memory in use. ENERGY: 278160 3901.4028 20510.5027 14661.4509 245.7336 -203905.8213 3712.8681 122.0339 0.0000 51837.4747 -108914.3544 297.9107 -160751.8292 -108555.8551 298.5560 327.9049 357.9142 762954.9638 74.6233 75.2176 PRESSURE: 278200 -404.076 154.394 -24.1096 79.9833 -149.862 112.841 -100.718 47.9814 -219.844 GPRESSURE: 278200 -188.037 216.973 -30.5712 89.7544 -225.386 110.167 -155.658 74.7185 -290.425 PRESSAVG: 278200 -24.2178 164.121 47.2392 82.5381 17.1065 131.005 -25.8121 117.067 30.3759 GPRESSAVG: 278200 -21.221 163.716 46.3749 83.0021 13.3114 131.719 -16.6713 113.247 32.0214 TIMING: 278200 CPU: 882.973, 0.00309534/step Wall: 882.973, 0.00309534/step, 0.190708 hours remaining, 236.578125 MB of memory in use. ENERGY: 278200 4033.3484 20406.3076 14625.1296 246.7581 -202919.6847 2811.2256 125.5178 0.0000 51725.5435 -108945.8542 297.2674 -160671.3977 -108578.4966 297.5591 -257.9275 -234.6159 766651.4571 7.7549 8.0373 PRESSURE: 278240 93.8569 -9.65345 -14.8125 -32.1621 -81.0504 72.4883 -17.0327 -30.7075 -186.01 GPRESSURE: 278240 63.3606 -10.7188 155.859 -81.0094 16.0947 25.0947 -77.0087 -115.15 -157.087 PRESSAVG: 278240 -70.6577 119.831 9.57444 70.3202 23.0716 85.2165 -35.5277 -4.47788 -31.7826 GPRESSAVG: 278240 -68.528 120.188 13.6098 71.1891 22.4087 80.8166 -43.7383 -19.3874 -33.109 TIMING: 278240 CPU: 883.098, 0.00311284/step Wall: 883.098, 0.00311284/step, 0.191751 hours remaining, 236.578125 MB of memory in use. ENERGY: 278240 3924.4522 20306.8030 14650.5145 250.4273 -203356.7415 3175.1521 111.6939 0.0000 51951.7845 -108985.9139 298.5676 -160937.6984 -108614.8175 298.1841 -57.7345 -25.8773 766546.7028 -26.4562 -26.4094 PRESSURE: 278280 -189.713 -156.762 40.8887 -128.497 83.8679 -95.9829 80.8751 -175.038 59.6323 GPRESSURE: 278280 -75.4831 -208.777 -16.1433 -157.21 69.445 -98.6301 88.4139 -65.2195 35.5408 PRESSAVG: 278280 93.2949 -32.011 60.492 -30.4537 -20.0379 57.411 91.0447 -49.1844 62.1895 GPRESSAVG: 278280 87.0116 -35.4412 57.413 -37.9265 -15.1331 65.6508 87.2253 -39.5404 63.4626 TIMING: 278280 CPU: 883.222, 0.00310344/step Wall: 883.222, 0.00310344/step, 0.191137 hours remaining, 236.578125 MB of memory in use. ENERGY: 278280 3950.3501 20413.2264 14594.7258 250.5700 -202859.3755 2876.5026 106.4948 0.0000 51823.3760 -108844.1299 297.8297 -160667.5059 -108481.0348 297.6020 -15.4042 9.8342 766485.1826 45.1489 45.1137 PRESSURE: 278320 -84.2688 32.9768 145.411 99.6297 -19.4707 86.5524 158.183 128.045 -250.047 GPRESSURE: 278320 -82.1127 5.24302 77.0504 102.211 18.5879 169.945 155.308 9.43583 -216.891 PRESSAVG: 278320 46.9034 -32.3114 -0.402666 12.1311 -55.1573 9.40687 25.6313 2.07278 -18.0609 GPRESSAVG: 278320 50.3581 -24.8476 -0.567785 13.5809 -61.7252 -0.11715 34.6661 9.98966 -15.4286 TIMING: 278320 CPU: 883.346, 0.00308693/step Wall: 883.346, 0.00308693/step, 0.190086 hours remaining, 236.578125 MB of memory in use. ENERGY: 278320 3947.3103 20509.2153 14653.9530 252.7934 -203617.3229 3275.1643 119.9495 0.0000 52013.6773 -108845.2597 298.9233 -160858.9370 -108480.2409 298.4546 -117.9290 -93.4720 765114.9548 -8.7716 -8.9319 PRESSURE: 278360 -30.4216 47.6339 -92.1752 73.0478 -211.743 56.8711 -89.0432 170.088 30.0304 GPRESSURE: 278360 -6.87819 37.0835 -93.4292 98.7947 -165.992 44.6246 -265.386 126.628 40.3313 PRESSAVG: 278360 -24.927 11.4607 65.6233 65.7789 -21.2579 -52.3579 75.0453 24.7866 -12.0528 GPRESSAVG: 278360 -26.6726 6.55931 67.7731 68.0766 -15.4126 -47.7447 60.9371 19.5054 -14.7408 TIMING: 278360 CPU: 883.469, 0.0030941/step Wall: 883.469, 0.0030941/step, 0.190494 hours remaining, 236.578125 MB of memory in use. ENERGY: 278360 3959.8149 20464.8827 14690.9392 264.9766 -203270.7055 3020.2563 117.3929 0.0000 51909.8843 -108842.5587 298.3268 -160752.4429 -108478.9225 298.2973 -70.7115 -44.1796 765359.1961 -19.4126 -18.9420 PRESSURE: 278400 48.8352 -79.9743 227.027 -64.2813 324.682 -59.8099 207.524 49.7429 52.6656 GPRESSURE: 278400 105.941 -112.244 299.982 -11.2786 449.747 -152.183 100.585 95.9528 -54.15 PRESSAVG: 278400 56.3682 28.8105 39.8551 47.5099 6.31776 -90.1794 32.1704 29.4995 -30.698 GPRESSAVG: 278400 59.725 35.3974 28.5645 47.2972 4.99932 -90.4681 43.7562 24.034 -33.0593 TIMING: 278400 CPU: 883.593, 0.00308484/step Wall: 883.593, 0.00308484/step, 0.189889 hours remaining, 236.578125 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: 278400 3985.3819 20427.5445 14631.0689 245.7859 -203779.1148 3442.1297 118.6283 0.0000 52121.8025 -108806.7731 299.5447 -160928.5755 -108444.6607 298.9525 142.0610 167.1792 764533.5624 10.6626 10.5550 PRESSURE: 278440 -53.8153 142.053 -149.258 77.1089 -105.699 62.3028 -175.655 112.134 -19.3163 GPRESSURE: 278440 9.65651 217.51 -160.913 129.829 -30.5744 5.69795 -65.7719 188.964 -51.8042 PRESSAVG: 278440 70.9645 80.2863 31.4639 51.2149 -27.2057 -113.014 3.78217 -29.9504 2.90991 GPRESSAVG: 278440 63.2473 71.7477 38.1001 42.5917 -19.4596 -113.912 2.1467 -25.4739 4.57316 TIMING: 278440 CPU: 883.716, 0.00308932/step Wall: 883.716, 0.00308931/step, 0.19013 hours remaining, 236.578125 MB of memory in use. ENERGY: 278440 3915.9923 20565.4492 14664.4351 250.2081 -203244.5681 3092.2640 115.7354 0.0000 51818.1500 -108822.3339 297.7996 -160640.4839 -108456.6846 298.6255 -59.6101 -24.2407 766095.8953 15.5562 16.1203 PRESSURE: 278480 18.2305 22.6625 344.644 -66.1187 -162.918 60.4926 349.924 15.0294 77.3551 GPRESSURE: 278480 -7.40439 -25.3612 344.003 -101.342 -189.518 22.9814 317.39 96.1382 174.624 PRESSAVG: 278480 32.4239 58.601 73.4496 -18.4457 69.4573 -37.9311 56.6623 -31.9359 31.0241 GPRESSAVG: 278480 31.6339 64.7495 71.0678 -10.4222 62.7933 -43.1827 59.5861 -27.0696 38.7102 TIMING: 278480 CPU: 883.84, 0.00310034/step Wall: 883.84, 0.00310034/step, 0.190774 hours remaining, 236.578125 MB of memory in use. ENERGY: 278480 4004.9448 20604.8500 14676.5158 260.4808 -203299.6129 3148.8524 116.4659 0.0000 51633.3083 -108854.1948 296.7373 -160487.5032 -108495.2950 298.1764 -22.4443 -7.4328 764665.3761 44.3017 44.3791 PRESSURE: 278520 -349.952 117.538 -278.036 78.7332 127.032 -33.0325 -304.464 -61.6985 -106.418 GPRESSURE: 278520 -277.044 151.216 -245.777 37.7427 181.946 -77.4952 -306.683 28.7456 -151.728 PRESSAVG: 278520 -55.5994 110.75 14.1096 40.6131 -6.81535 89.9923 11.6915 33.2837 71.9644 GPRESSAVG: 278520 -49.3897 114.66 21.183 31.3663 -11.6169 95.5069 4.17797 35.2766 70.4376 TIMING: 278520 CPU: 883.963, 0.00307026/step Wall: 883.963, 0.00307026/step, 0.188889 hours remaining, 236.578125 MB of memory in use. ENERGY: 278520 4050.9567 20389.7387 14578.2360 243.3585 -203260.4847 2983.7544 113.9244 0.0000 52009.0568 -108891.4592 298.8968 -160900.5160 -108529.4548 298.4576 -109.7792 -82.2756 764395.2071 3.1832 3.1437 PRESSURE: 278560 79.361 -72.317 158.369 -81.8157 259.649 88.8172 79.5562 41.2065 93.3384 GPRESSURE: 278560 95.1646 11.8847 252.374 -122.666 264.741 35.8664 -76.9959 42.7619 150.129 PRESSAVG: 278560 -103.046 74.7419 49.5052 50.762 124.727 -18.5161 -5.65523 -45.9255 -29.3548 GPRESSAVG: 278560 -105.854 66.2571 41.0679 59.7433 127.985 -20.4453 -3.08374 -57.683 -29.0717 TIMING: 278560 CPU: 884.087, 0.00308972/step Wall: 884.087, 0.00308972/step, 0.190052 hours remaining, 236.578125 MB of memory in use. ENERGY: 278560 3990.4187 20507.2828 14669.7906 262.1158 -203248.8478 3056.7588 120.9984 0.0000 51696.1694 -108945.3133 297.0986 -160641.4827 -108596.5898 298.6029 144.1163 170.0112 763600.7954 -2.5581 -2.3135 PRESSURE: 278600 -10.244 232.685 -7.37671 195.78 25.3249 31.0357 -38.1017 -14.7966 246.153 GPRESSURE: 278600 -24.5917 385.972 -20.7463 64.1588 78.3618 68.6359 -40.8377 124.513 278.551 PRESSAVG: 278600 -24.773 36.0571 69.1745 18.4312 33.7013 85.0187 4.08117 40.9219 100.983 GPRESSAVG: 278600 -23.515 37.5219 70.3136 25.6408 35.2286 81.1199 4.75415 55.5134 98.7306 TIMING: 278600 CPU: 884.211, 0.00311586/step Wall: 884.211, 0.00311587/step, 0.191626 hours remaining, 236.578125 MB of memory in use. ENERGY: 278600 3994.1550 20549.7274 14617.8661 263.1620 -203287.7628 2920.7075 110.0285 0.0000 51843.2389 -108988.8774 297.9438 -160832.1163 -108644.2863 298.1941 87.0780 110.7737 763387.4202 36.6372 36.8147 PRESSURE: 278640 114.616 -83.0324 -33.5366 -106.108 386.718 -57.1447 3.73335 -52.5711 198.527 GPRESSURE: 278640 84.329 -75.6507 -72.5959 -176.557 438.75 -11.791 -14.5759 -125.083 250.459 PRESSAVG: 278640 -65.4382 47.857 -78.5166 23.9025 3.42017 40.1503 -66.9124 21.5693 60.7342 GPRESSAVG: 278640 -66.6314 49.9694 -79.8311 16.1167 5.3626 50.8074 -65.2176 18.254 60.473 TIMING: 278640 CPU: 884.335, 0.0030897/step Wall: 884.335, 0.00308969/step, 0.189982 hours remaining, 236.578125 MB of memory in use. ENERGY: 278640 3930.0846 20474.0974 14617.1057 266.7875 -203183.9455 3046.4821 108.5190 0.0000 51766.7447 -108974.1244 297.5042 -160740.8691 -108605.4467 297.6977 233.2869 257.8460 763485.0854 -0.4280 -0.2653 PRESSURE: 278680 -98.5862 143.822 21.347 96.3056 211.976 -135.266 36.2742 -145.466 -203.385 GPRESSURE: 278680 -3.65491 197.936 70.7881 17.2067 249.985 -161.767 -2.52072 -372.408 -254.526 PRESSAVG: 278680 -59.5191 115.82 28.1514 85.4656 70.4861 -19.9778 56.1911 -14.5938 4.20317 GPRESSAVG: 278680 -57.6981 116.332 31.1972 81.0698 69.3326 -25.3342 59.9939 -29.6798 3.68167 TIMING: 278680 CPU: 884.458, 0.00308454/step Wall: 884.458, 0.00308454/step, 0.189631 hours remaining, 236.578125 MB of memory in use. ENERGY: 278680 3952.7816 20302.0690 14660.4267 249.6543 -203558.1375 3227.7686 107.8605 0.0000 52050.0526 -109007.5242 299.1324 -161057.5768 -108637.7557 298.1023 -29.9984 -2.7320 762867.5705 5.0567 5.1054 PRESSURE: 278720 -203.122 -150.984 266.02 -198.019 -78.061 132.154 191.229 133.359 -141.363 GPRESSURE: 278720 -172.898 -138.058 142.295 -182.278 -96.4437 90.2999 252.45 260.253 -64.1326 PRESSAVG: 278720 -17.3858 -0.705335 41.2305 -54.0658 24.9069 -99.22 15.1984 -111.435 60.9311 GPRESSAVG: 278720 -17.6482 5.35793 43.9508 -47.2665 25.2043 -101.623 7.03467 -95.8609 60.3309 TIMING: 278720 CPU: 884.583, 0.00311272/step Wall: 884.583, 0.00311272/step, 0.191329 hours remaining, 236.578125 MB of memory in use. ENERGY: 278720 3973.8914 20367.8507 14639.6146 261.9181 -203551.2025 3152.0033 122.7658 0.0000 51993.7795 -109039.3792 298.8090 -161033.1586 -108678.3484 298.9337 -140.8486 -111.1580 764346.9788 22.8174 22.6290 PRESSURE: 278760 -26.2917 88.0327 185.368 41.2716 109.883 19.4506 71.3612 33.5491 -202.761 GPRESSURE: 278760 -51.6055 54.9716 162.655 -20.6459 190.101 -84.0171 181.383 90.1936 -168.497 PRESSAVG: 278760 52.7591 -14.5531 104.429 -69.1445 -7.80401 13.6959 19.1063 18.228 -26.3105 GPRESSAVG: 278760 51.7704 -26.8061 101.947 -74.9417 -14.18 17.8899 28.5899 16.9909 -16.6491 TIMING: 278760 CPU: 884.707, 0.0031127/step Wall: 884.707, 0.0031127/step, 0.191292 hours remaining, 236.578125 MB of memory in use. ENERGY: 278760 4030.5304 20541.3730 14556.8824 269.7965 -203567.6283 3062.6953 119.6846 0.0000 51948.0608 -109038.6052 298.5462 -160986.6660 -108692.1264 298.3847 -39.7234 -10.0002 764317.4093 6.2149 6.9804 PRESSURE: 278800 204.885 -147.567 83.1163 -148.364 267.161 58.7334 -73.2054 79.2511 239.285 GPRESSURE: 278800 211.199 -173.358 87.596 -59.4029 348.22 3.97332 41.7716 -43.5582 224.801 PRESSAVG: 278800 -2.89345 -47.1978 198.114 -63.6942 67.6217 -11.7044 56.5728 17.7815 -54.4291 GPRESSAVG: 278800 -4.4085 -38.8901 196.275 -51.2999 74.8493 -10.6834 60.7099 24.2972 -62.9552 TIMING: 278800 CPU: 884.832, 0.00311008/step Wall: 884.832, 0.00311008/step, 0.191097 hours remaining, 236.578125 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: 278800 3998.8366 20449.8085 14650.3943 250.8215 -203557.0310 3353.2475 114.9825 0.0000 51854.5052 -108884.4348 298.0086 -160738.9400 -108533.6177 298.6493 237.1100 261.4066 763245.7790 3.4331 2.4952 PRESSURE: 278840 -333.975 128.863 52.3196 107.337 46.3334 81.4705 -86.0027 48.5412 -310.408 GPRESSURE: 278840 -278.52 222.793 51.6666 10.575 -26.8606 71.7458 -105.729 6.56894 -229.543 PRESSAVG: 278840 -1.94654 134.198 137.161 127.622 8.15634 40.0347 -12.5199 24.3772 46.5787 GPRESSAVG: 278840 2.73301 128.724 137.243 110.809 3.40509 43.1415 -19.8233 13.5547 47.5862 TIMING: 278840 CPU: 884.956, 0.00311292/step Wall: 884.956, 0.00311292/step, 0.191237 hours remaining, 236.578125 MB of memory in use. ENERGY: 278840 3978.4030 20638.4231 14619.5247 253.6010 -203428.2004 2965.7812 117.0492 0.0000 51896.0028 -108959.4154 298.2470 -160855.4182 -108603.9400 298.0220 -199.3500 -178.3080 764342.5616 17.5962 17.9081 PRESSURE: 278880 394.354 -340.996 -186.786 -369.071 63.636 -8.08441 -217.616 -62.6256 394.506 GPRESSURE: 278880 402.581 -248.48 -238.716 -331.139 162.382 20.5525 -146.599 78.9007 379.759 PRESSAVG: 278880 103.456 48.2176 3.83355 21.5233 -9.62926 12.2413 -88.1216 -33.24 43.6596 GPRESSAVG: 278880 95.2838 45.7711 6.2323 35.549 -5.14203 2.85468 -87.7995 -18.9918 47.2502 TIMING: 278880 CPU: 885.081, 0.00310915/step Wall: 885.081, 0.00310915/step, 0.190971 hours remaining, 236.578125 MB of memory in use. ENERGY: 278880 3894.2587 20494.8519 14577.8512 262.4829 -203461.7349 3159.5057 111.4372 0.0000 52145.1917 -108816.1556 299.6791 -160961.3474 -108449.2749 299.3983 284.1655 314.9069 763529.6382 45.8289 45.7973 PRESSURE: 278920 15.956 49.0928 15.883 2.58573 206.022 151.831 86.3961 71.9953 -88.1339 GPRESSURE: 278920 25.0066 -110.903 32.2895 -74.4037 132.693 221.561 48.4698 143.783 67.909 PRESSAVG: 278920 -11.0448 20.7394 -41.5405 -13.3403 52.9909 150.267 -21.8969 77.982 -77.5451 GPRESSAVG: 278920 -11.3522 18.4282 -40.4214 -14.9269 51.8522 152.157 -21.4333 78.6953 -75.7669 TIMING: 278920 CPU: 885.204, 0.0030916/step Wall: 885.204, 0.0030916/step, 0.189858 hours remaining, 236.578125 MB of memory in use. ENERGY: 278920 3995.8884 20500.8180 14559.9446 249.1210 -203192.5481 2960.6181 113.2946 0.0000 51934.0618 -108878.8016 298.4658 -160812.8634 -108511.4823 298.8629 44.6148 75.2028 764310.4542 -11.8664 -11.7556 PRESSURE: 278960 222.242 106.175 -300.949 75.7922 -138.102 -69.5789 -219.55 -143.293 -207.593 GPRESSURE: 278960 261.174 38.896 -253.511 112.539 -75.149 -40.705 -123.293 -52.8925 -232.187 PRESSAVG: 278960 -49.4002 75.1762 -17.9067 36.0452 33.5586 120.67 65.7235 51.6976 75.4145 GPRESSAVG: 278960 -48.4982 71.9098 -19.8473 34.5108 34.9348 127.728 63.6868 36.0654 74.1919 TIMING: 278960 CPU: 885.329, 0.0031148/step Wall: 885.329, 0.0031148/step, 0.191249 hours remaining, 236.578125 MB of memory in use. ENERGY: 278960 4005.8893 20492.2184 14693.3731 265.4292 -203671.0434 3217.6362 117.1068 0.0000 51972.7180 -108906.6723 298.6879 -160879.3903 -108538.6389 298.2942 -41.1507 -15.3872 763536.3968 19.8576 20.2095 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 -90.0541 49.6851 220.511 30.1008 -397.556 321.408 275.117 259.07 -224.137 GPRESSURE: 279000 -26.6328 -9.16517 174.833 131.491 -392.174 407.007 160.531 255.409 -217.074 PRESSAVG: 279000 -60.2959 82.9045 36.1914 50.9069 15.4313 138.276 117.769 56.8996 -20.8853 GPRESSAVG: 279000 -52.9129 91.8015 33.1165 47.6204 12.4993 137.398 105.374 66.4282 -23.7572 TIMING: 279000 CPU: 885.517, 0.00469475/step Wall: 885.517, 0.00469476/step, 0.288206 hours remaining, 236.578125 MB of memory in use. ENERGY: 279000 4087.4943 20522.6789 14698.0658 216.2284 -203689.5118 3258.6614 108.5798 0.0000 51849.7521 -108948.0512 297.9812 -160797.8033 -108579.1437 298.6594 -237.2489 -211.9601 764062.8801 -21.9166 -21.3903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 279000 PRESSURE: 279040 -149.975 -54.1483 42.6785 -93.2506 -246.161 -197.353 48.7901 -220.807 1.099 GPRESSURE: 279040 -119.725 20.3307 94.9656 -56.8855 -200.796 -225.608 186.299 -100.829 -22.6114 PRESSAVG: 279040 57.4562 85.9381 9.89967 64.713 72.8024 42.0186 29.1046 10.0059 -7.67176 GPRESSAVG: 279040 52.1593 78.6538 18.1728 64.6222 74.9265 37.268 37.6672 6.35986 -4.21391 TIMING: 279040 CPU: 885.649, 0.00330221/step Wall: 885.649, 0.00330221/step, 0.202683 hours remaining, 236.578125 MB of memory in use. ENERGY: 279040 3967.3948 20508.4878 14664.5423 247.1573 -203110.3865 2917.8826 117.7974 0.0000 51772.4473 -108914.6771 297.5370 -160687.1244 -108556.3603 297.8430 -131.6787 -114.3776 765022.0253 40.8623 40.9573 PRESSURE: 279080 -237.623 120.463 88.8021 23.8528 -198.705 -62.007 92.3786 -113.192 -200.382 GPRESSURE: 279080 -174.33 123.848 43.9536 139.754 -252.36 6.01548 160.293 -211.263 -110.536 PRESSAVG: 279080 -16.1676 65.3002 16.9969 3.63016 -109.73 -26.58 16.8006 -60.3407 0.801361 GPRESSAVG: 279080 -10.6627 69.0185 21.1781 3.45775 -114.39 -22.82 18.6191 -64.7696 0.303627 TIMING: 279080 CPU: 885.773, 0.00310224/step Wall: 885.773, 0.00310224/step, 0.190374 hours remaining, 236.578125 MB of memory in use. ENERGY: 279080 3995.8838 20740.5464 14570.5914 247.1903 -202996.6935 2795.5086 116.3313 0.0000 51674.7219 -108855.9197 296.9753 -160530.6416 -108501.0754 298.2019 -212.2367 -179.0756 765193.3616 -41.6987 -41.5829 PRESSURE: 279120 22.3929 16.0851 313.205 -99.7876 -8.13615 259.576 343.951 258.743 180.826 GPRESSURE: 279120 0.269406 42.0739 247.537 -65.4131 69.5326 291.534 229.364 157.096 182.25 PRESSAVG: 279120 32.4972 119.487 53.4943 8.87107 17.0634 42.9274 76.9552 17.8489 11.7256 GPRESSAVG: 279120 29.0536 123.977 44.7482 20.0584 21.603 30.8092 74.2964 29.1731 10.5539 TIMING: 279120 CPU: 885.897, 0.0030975/step Wall: 885.897, 0.0030975/step, 0.190049 hours remaining, 236.578125 MB of memory in use. ENERGY: 279120 3977.9118 20512.2521 14692.9408 233.9769 -203369.8104 3058.4161 120.6732 0.0000 51941.4671 -108832.1723 298.5083 -160773.6393 -108469.7017 298.3288 65.0275 84.0175 764499.2194 20.4287 20.4035 PRESSURE: 279160 210.965 193.629 -40.7834 104.655 414.424 -73.3514 27.2152 -29.9075 -381.449 GPRESSURE: 279160 242.759 125.468 -8.04381 112.121 431.073 -84.8897 102.623 -25.3555 -325.717 PRESSAVG: 279160 0.855442 133.601 24.8923 29.3231 -62.7078 9.32952 74.2232 23.1333 -12.3182 GPRESSAVG: 279160 0.335843 127.309 29.4932 22.9341 -60.1951 16.5565 75.0105 23.8958 -15.4629 TIMING: 279160 CPU: 886.02, 0.00308882/step Wall: 886.02, 0.00308882/step, 0.189482 hours remaining, 236.578125 MB of memory in use. ENERGY: 279160 4023.1963 20573.2471 14601.0443 245.2789 -203535.3808 3186.9544 122.1860 0.0000 51941.8843 -108841.5896 298.5107 -160783.4739 -108480.1983 298.5209 81.3132 116.0381 764584.1204 -24.7235 -25.1074 PRESSURE: 279200 -51.7892 38.1568 77.0824 -4.90504 118.276 -193.741 141.349 -136.071 234.173 GPRESSURE: 279200 55.5791 62.303 139.884 -43.5425 115.362 -210.058 192.202 -108.945 191.396 PRESSAVG: 279200 5.59717 50.2509 100.634 -16.9697 72.063 -106.538 175.027 -57.5943 3.50914 GPRESSAVG: 279200 9.89625 52.0044 98.222 -24.0353 67.3308 -106.636 176.827 -69.5282 3.4396 TIMING: 279200 CPU: 886.145, 0.00312024/step Wall: 886.145, 0.00312024/step, 0.191375 hours remaining, 236.578125 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: 279200 4003.6275 20503.1214 14596.0382 248.3929 -203476.8236 3163.8618 124.6305 0.0000 52030.3023 -108806.8488 299.0189 -160837.1512 -108443.4781 298.5620 100.2198 120.7792 764844.7011 27.0564 26.8889 PRESSURE: 279240 151.477 -45.8777 191.475 -76.8535 -193.699 -127.424 196.776 -84.0375 -290.814 GPRESSURE: 279240 112.762 38.4765 297.286 -101.358 -116.125 -73.1144 111.291 -208.179 -241.352 PRESSAVG: 279240 58.6386 63.2231 6.85578 30.4911 -74.9648 -120.945 36.1299 -66.6933 14.176 GPRESSAVG: 279240 50.5516 68.19 5.23998 34.0118 -67.0855 -118.833 39.1038 -53.645 14.2614 TIMING: 279240 CPU: 886.269, 0.00310498/step Wall: 886.269, 0.00310499/step, 0.190405 hours remaining, 236.578125 MB of memory in use. ENERGY: 279240 4009.6380 20411.9613 14681.2533 255.8872 -203309.9501 3083.1086 119.3048 0.0000 51942.6609 -108806.1359 298.5152 -160748.7968 -108452.3723 299.3497 -111.0123 -81.5713 764327.5169 -0.7168 -0.7575 PRESSURE: 279280 -106.083 15.445 -226.893 -2.54396 -343.482 -234.444 -286.277 -231.521 -329.661 GPRESSURE: 279280 20.2919 65.8945 -240.545 0.720133 -422.253 -324.144 -228.63 -178.965 -297.035 PRESSAVG: 279280 58.2771 56.1773 -27.161 28.4228 -100.47 -133.392 -54.3191 -115.599 -25.9952 GPRESSAVG: 279280 67.1283 44.6198 -30.5029 30.0963 -113.948 -133.779 -52.8521 -118.914 -20.6649 TIMING: 279280 CPU: 886.394, 0.00311077/step Wall: 886.394, 0.00311077/step, 0.190725 hours remaining, 236.578125 MB of memory in use. ENERGY: 279280 3973.0547 20585.2426 14671.7347 238.0088 -203537.0014 3153.8101 116.3521 0.0000 51964.2697 -108834.5286 298.6394 -160798.7983 -108470.3759 299.1365 -259.7419 -232.9984 765058.9033 -22.7295 -22.4948 PRESSURE: 279320 98.6177 201.342 84.1654 189.066 -137.018 9.36339 32.8694 -6.72458 83.6788 GPRESSURE: 279320 57.651 256.528 164.972 201.132 -45.6663 -50.1826 14.7337 5.94309 119.8 PRESSAVG: 279320 -33.5801 73.5387 -12.4605 54.1144 -42.9943 -23.2778 -72.9061 -40.6714 61.4014 GPRESSAVG: 279320 -41.7336 84.1241 -2.81276 56.6085 -31.5284 -21.3758 -77.5024 -58.2401 56.3226 TIMING: 279320 CPU: 886.517, 0.00308935/step Wall: 886.517, 0.00308935/step, 0.189377 hours remaining, 236.578125 MB of memory in use. ENERGY: 279320 3951.2017 20435.3402 14633.5250 233.2065 -203607.9285 3178.1358 116.0059 0.0000 52160.0886 -108900.4249 299.7647 -161060.5135 -108538.5127 299.1482 15.0928 43.9281 763805.0753 -5.0577 -5.6464 PRESSURE: 279360 -255.902 226.824 -61.6932 189.756 383.251 -43.6574 -122.985 -66.0116 75.4585 GPRESSURE: 279360 -109.107 142.231 -119.035 163.413 293.062 -19.4129 -41.8842 -55.6514 110.586 PRESSAVG: 279360 -7.27621 49.7584 43.3856 27.0894 70.4948 -92.9581 -9.86771 -112.217 7.94574 GPRESSAVG: 279360 -4.26703 50.2967 44.2763 16.8247 64.5375 -91.2083 -0.576141 -100.431 11.2831 TIMING: 279360 CPU: 886.641, 0.00310308/step Wall: 886.641, 0.00310308/step, 0.190184 hours remaining, 236.578125 MB of memory in use. ENERGY: 279360 3964.5990 20517.6716 14634.1352 263.3192 -203526.2383 3331.8695 111.8248 0.0000 51906.8317 -108795.9872 298.3093 -160702.8189 -108423.2420 298.7189 67.6024 98.1801 763736.3684 23.7214 23.8512 PRESSURE: 279400 187.372 93.4381 -50.1818 62.3971 -127.86 122.076 -109.555 73.454 291.528 GPRESSURE: 279400 157.221 68.2784 -16.845 57.7748 -9.14523 30.9535 -220.152 136.575 270.011 PRESSAVG: 279400 24.082 -20.0435 -39.071 -53.3963 -76.4715 35.5541 -102.926 -2.41348 -12.1954 GPRESSAVG: 279400 24.8735 -22.262 -47.9775 -40.8183 -75.0648 26.3331 -107.274 -1.57056 -15.3814 TIMING: 279400 CPU: 886.766, 0.00311785/step Wall: 886.766, 0.00311785/step, 0.191055 hours remaining, 236.578125 MB of memory in use. ENERGY: 279400 4007.2313 20435.9629 14704.7922 239.4937 -203428.3018 3096.1931 106.9735 0.0000 52055.6462 -108782.0089 299.1645 -160837.6551 -108423.4133 298.6052 117.0138 139.3623 764189.6934 -21.5283 -21.8575 PRESSURE: 279440 -21.4441 52.3973 -205.154 -12.9586 194.062 39.7153 -164.998 40.749 -37.5976 GPRESSURE: 279440 27.7969 65.2234 -265.882 -0.658232 211.648 13.5264 -206.879 9.77241 -5.2602 PRESSAVG: 279440 28.3568 25.9298 -102.655 -24.9035 73.6086 75.1288 -120.686 53.074 38.9008 GPRESSAVG: 279440 21.922 27.0008 -102.798 -38.4651 73.0266 86.1241 -119.548 52.6825 45.5985 TIMING: 279440 CPU: 886.89, 0.00310409/step Wall: 886.89, 0.0031041/step, 0.190178 hours remaining, 236.578125 MB of memory in use. ENERGY: 279440 4043.2547 20305.1824 14666.8874 255.4979 -204003.0555 3584.2271 112.3411 0.0000 52182.1240 -108853.5409 299.8914 -161035.6649 -108487.1578 299.3421 45.0067 78.0616 762233.4822 46.9554 46.8490 PRESSURE: 279480 -204.543 -27.9461 111.915 -71.6782 -445.562 39.3161 219.539 16.9084 59.0131 GPRESSURE: 279480 -178.603 49.3143 56.091 -130.919 -370.366 -58.4426 133.934 86.6916 30.8863 PRESSAVG: 279480 -8.84336 6.71742 -51.5819 -46.1238 11.2727 11.5182 18.155 8.16243 43.8626 GPRESSAVG: 279480 -5.11317 12.57 -60.1184 -38.9576 12.6945 4.60791 18.1741 2.45781 38.7585 TIMING: 279480 CPU: 887.014, 0.00310043/step Wall: 887.014, 0.00310043/step, 0.189919 hours remaining, 236.578125 MB of memory in use. ENERGY: 279480 4052.0493 20399.8363 14619.2927 233.8942 -203240.5912 2893.3969 122.1550 0.0000 52168.1598 -108751.8069 299.8111 -160919.9667 -108377.7273 299.1716 -197.0306 -172.6942 765118.7953 15.4307 15.4466 PRESSURE: 279520 -187.621 275.453 177.317 238.225 -90.5434 78.9673 252.45 21.3606 187.186 GPRESSURE: 279520 -165.295 181.054 149.681 250.194 -97.9489 139.391 212.758 -24.9759 252.833 PRESSAVG: 279520 7.61505 26.7592 -42.5736 -3.01313 -110.43 81.8652 51.3202 38.5417 -31.9866 GPRESSAVG: 279520 3.15305 15.9602 -39.1736 3.04003 -111.406 89.4105 47.1209 34.5789 -27.1788 TIMING: 279520 CPU: 887.139, 0.0031098/step Wall: 887.139, 0.0031098/step, 0.190458 hours remaining, 236.578125 MB of memory in use. ENERGY: 279520 4018.2808 20533.5203 14700.6798 251.9347 -203353.9329 2860.2866 121.4175 0.0000 52141.2688 -108726.5443 299.6566 -160867.8130 -108355.8449 298.7722 -30.3261 -3.4704 762913.3084 -44.9339 -45.1441 PRESSURE: 279560 -2.06647 -96.7086 103.285 -119.839 -116.316 213.821 188.878 184.55 -601.764 GPRESSURE: 279560 25.6545 -129.358 38.5051 -49.9201 -99.1188 148 161.078 184.263 -560.644 PRESSAVG: 279560 36.0092 99.7873 14.7547 67.9806 45.5189 23.344 94.5442 -20.7291 -0.34596 GPRESSAVG: 279560 42.2819 105.929 21.6936 60.0006 41.7767 13.8084 97.1768 -12.6212 -0.689249 TIMING: 279560 CPU: 887.263, 0.00309573/step Wall: 887.263, 0.00309573/step, 0.189562 hours remaining, 236.578125 MB of memory in use. ENERGY: 279560 3990.9836 20403.4009 14722.7328 243.3633 -203387.9296 2881.8545 124.5913 0.0000 52153.9683 -108867.0350 299.7296 -161021.0033 -108494.3428 299.3260 -240.0490 -211.3694 762949.2784 27.0607 27.7898 PRESSURE: 279600 147.573 -30.2263 266.72 -4.23839 34.4961 -146.776 255.971 -141.003 334.123 GPRESSURE: 279600 106.436 114.213 231.354 32.2361 191.154 -155.546 159.078 -114.173 296.836 PRESSAVG: 279600 67.4578 -9.94805 75.9673 -9.54851 -51.795 30.0658 109.303 23.9248 -10.384 GPRESSAVG: 279600 67.4085 -7.44195 77.09 -3.77633 -51.8096 40.3543 101.201 22.5079 -11.9055 TIMING: 279600 CPU: 887.387, 0.00310572/step Wall: 887.387, 0.00310572/step, 0.190139 hours remaining, 236.578125 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: 279600 4063.4645 20677.7620 14660.4066 245.2722 -203685.8758 3245.7493 117.2282 0.0000 51683.0816 -108992.9115 297.0234 -160675.9931 -108634.3243 298.9938 172.0640 198.1420 762568.0858 1.7596 1.2311 PRESSURE: 279640 12.9734 83.3068 153.416 95.2871 339.098 35.9971 107.561 45.046 498.955 GPRESSURE: 279640 99.4609 43.9198 182.194 137.786 398.828 -65.2644 116.207 13.6037 433.979 PRESSAVG: 279640 45.9309 -41.3968 104.094 -15.5462 -137.571 37.5452 64.979 35.2639 15.198 GPRESSAVG: 279640 40.4123 -45.9445 106.581 -10.4675 -134.698 30.3129 70.1844 29.078 18.3059 TIMING: 279640 CPU: 887.51, 0.00307746/step Wall: 887.51, 0.00307746/step, 0.188375 hours remaining, 236.578125 MB of memory in use. ENERGY: 279640 3934.8779 20495.1117 14675.1907 249.6406 -203648.5503 3215.8520 108.5652 0.0000 52032.9393 -108936.3729 299.0340 -160969.3122 -108566.8907 298.2170 283.6755 310.7558 762857.6105 -25.4806 -25.3265 PRESSURE: 279680 139.326 -283.52 60.8383 -269.518 136.593 -12.2837 2.32543 -22.1171 297.113 GPRESSURE: 279680 85.083 -359.402 48.1719 -210.118 189.608 -4.41688 -71.6722 -99.8594 364.56 PRESSAVG: 279680 36.8765 -65.8081 128.047 -50.0225 -27.7855 -69.7139 73.4304 -63.5034 -35.288 GPRESSAVG: 279680 41.9766 -63.1474 122.76 -65.6272 -30.6103 -72.5468 75.0017 -59.1606 -40.7141 TIMING: 279680 CPU: 887.634, 0.00311423/step Wall: 887.634, 0.00311423/step, 0.190591 hours remaining, 236.578125 MB of memory in use. ENERGY: 279680 3973.0310 20659.7219 14725.1071 262.8416 -203299.8281 3001.9564 115.5636 0.0000 51582.8731 -108978.7333 296.4475 -160561.6065 -108616.9454 298.3246 191.0105 213.0837 762743.0072 -8.7323 -9.7826 PRESSURE: 279720 169.684 -168.795 -270.857 -184.674 44.8972 -217.96 -257.02 -231.229 256.17 GPRESSURE: 279720 294.925 -47.018 -228.188 -118.896 -12.1295 -231.624 -260.341 -5.93678 277.915 PRESSAVG: 279720 -68.6738 -47.4133 -21.7532 -50.886 49.5524 6.79479 -43.3594 -0.0918561 3.93774 GPRESSAVG: 279720 -70.252 -49.2264 -24.9693 -42.8231 51.606 7.17601 -33.1059 6.75565 4.93208 TIMING: 279720 CPU: 887.76, 0.00313617/step Wall: 887.76, 0.00313616/step, 0.191898 hours remaining, 236.578125 MB of memory in use. ENERGY: 279720 4024.3058 20390.4680 14672.2356 249.7510 -203690.6783 3379.1671 113.5973 0.0000 51960.3224 -108900.8311 298.6167 -160861.1535 -108551.1662 298.6588 156.9170 186.9034 762810.0073 -5.0612 -4.5713 PRESSURE: 279760 -80.899 72.0303 -54.2002 55.7568 -75.7324 65.5071 5.87653 18.5669 -267.248 GPRESSURE: 279760 -57.4001 98.1983 -24.2764 120.78 -72.4474 86.1969 92.1925 22.5486 -243.677 PRESSAVG: 279760 -29.0191 4.58778 -86.0568 -7.79688 61.7571 12.2466 -43.9033 -26.9509 2.65906 GPRESSAVG: 279760 -28.83 3.64278 -83.4487 -4.13383 63.0496 9.17949 -54.6277 -26.6059 0.0309128 TIMING: 279760 CPU: 887.884, 0.00311179/step Wall: 887.884, 0.0031118/step, 0.190373 hours remaining, 236.578125 MB of memory in use. ENERGY: 279760 4019.1277 20464.0027 14589.0874 227.8432 -203421.5128 3095.8401 103.4172 0.0000 51991.8695 -108930.3248 298.7980 -160922.1943 -108557.5138 298.1839 -141.2931 -124.5081 763527.3872 11.7990 11.4168 PRESSURE: 279800 -123.001 85.8911 -129.571 24.7682 -312.635 315.382 -172.977 304.217 -59.9676 GPRESSURE: 279800 -215.959 35.1967 -180.404 17.5838 -126.785 306.747 -70.9823 176.677 -50.9814 PRESSAVG: 279800 12.8871 107.695 -62.4083 74.3546 -82.3425 28.9596 -44.4662 3.34009 -33.7889 GPRESSAVG: 279800 11.7149 101.344 -64.3562 77.6573 -83.0193 36.3475 -36.505 -2.19553 -29.0118 TIMING: 279800 CPU: 888.008, 0.00309997/step Wall: 888.008, 0.00309997/step, 0.189615 hours remaining, 236.578125 MB of memory in use. ENERGY: 279800 4087.2408 20403.0359 14714.8772 244.7425 -203248.5858 2815.3665 112.3033 0.0000 51916.8025 -108954.2170 298.3666 -160871.0195 -108591.5280 298.5395 -165.2012 -131.2420 763374.0568 -34.4148 -33.4387 PRESSURE: 279840 -77.5337 -69.3047 204.535 -190.789 -261.404 164.038 166.016 203.37 119.432 GPRESSURE: 279840 13.8605 -73.7177 152.599 -204.991 -281.839 153.68 84.901 313.138 124.654 PRESSAVG: 279840 55.9419 39.8704 5.50321 -63.714 -3.03095 92.6558 -53.7851 111.01 3.77265 GPRESSAVG: 279840 51.9349 53.0078 2.80525 -69.6049 -0.132157 88.3368 -54.7204 108.254 3.53315 TIMING: 279840 CPU: 888.132, 0.00309658/step Wall: 888.132, 0.00309658/step, 0.189373 hours remaining, 236.578125 MB of memory in use. ENERGY: 279840 3971.5664 20527.3842 14660.1003 264.1519 -203507.5260 3076.3947 114.7199 0.0000 52037.0219 -108856.1868 299.0575 -160893.2087 -108486.5867 298.5180 -73.1684 -47.7748 763385.6843 18.8945 18.4453 PRESSURE: 279880 -274.773 66.7288 -114.577 -0.687664 -201.22 -19.879 -92.2084 33.0934 -355.245 GPRESSURE: 279880 -219.826 -22.1269 -186.063 -48.299 -200.092 -84.9136 -80.7555 232.386 -314.217 PRESSAVG: 279880 -51.6452 13.8444 0.433758 -82.5593 -66.396 57.7929 -0.0657789 105.241 64.9874 GPRESSAVG: 279880 -46.1139 4.89859 9.67298 -87.418 -72.4069 57.9396 -15.6751 114.122 66.516 TIMING: 279880 CPU: 888.257, 0.0031093/step Wall: 888.257, 0.0031093/step, 0.190116 hours remaining, 236.578125 MB of memory in use. ENERGY: 279880 3989.8276 20306.9122 14651.2793 240.4619 -203542.5944 3259.1484 109.9947 0.0000 52097.1394 -108887.8309 299.4030 -160984.9703 -108516.0132 298.4708 -277.0790 -244.7120 765329.2097 -17.6846 -17.3349 PRESSURE: 279920 -120.538 12.1862 171.384 -21.1114 137.175 -88.0369 187.81 10.5953 -565.656 GPRESSURE: 279920 -162.518 -41.7972 96.4997 42.0314 123.761 -110.031 192.368 -67.0349 -444.589 PRESSAVG: 279920 52.4336 30.9101 4.35913 -18.5075 -71.8838 -60.763 35.2021 22.6587 11.4254 GPRESSAVG: 279920 48.3911 30.83 0.182341 -7.32856 -69.895 -64.7937 43.8066 14.4668 13.0566 TIMING: 279920 CPU: 888.381, 0.00311338/step Wall: 888.381, 0.00311337/step, 0.190331 hours remaining, 236.578125 MB of memory in use. ENERGY: 279920 4033.3720 20519.3004 14619.1551 249.9512 -203682.2756 3356.3129 121.1075 0.0000 51987.6283 -108795.4481 298.7736 -160783.0764 -108428.1798 298.7652 -183.0066 -161.1153 765894.6025 -2.6749 -2.8158 PRESSURE: 279960 383.86 90.6903 -213.892 102.256 -288.719 82.732 -266.315 191.13 44.1737 GPRESSURE: 279960 403.793 2.27113 -195.464 -5.53902 -235.297 170.094 -226.891 4.08695 63.53 PRESSAVG: 279960 98.9499 -68.2089 20.5341 -83.5197 -5.51256 -66.9321 7.51055 39.641 -43.6406 GPRESSAVG: 279960 98.3844 -75.0098 22.5998 -89.2471 0.124897 -59.9878 6.49864 44.1204 -48.2211 TIMING: 279960 CPU: 888.505, 0.00310912/step Wall: 888.505, 0.00310913/step, 0.190037 hours remaining, 236.578125 MB of memory in use. ENERGY: 279960 3950.2644 20440.8036 14664.3433 238.1317 -203397.2941 3114.9045 121.7657 0.0000 51970.1276 -108896.9532 298.6730 -160867.0808 -108533.5084 298.4009 46.4384 77.3420 764942.0950 16.5989 16.7627 PRESSURE: 280000 -52.7535 -129.087 287.538 -117.527 2.83568 -151.429 232.483 -62.1133 -289.358 GPRESSURE: 280000 10.7101 -142.717 237.215 -122.449 -45.5748 -123.837 271.22 -116.989 -228.042 PRESSAVG: 280000 -26.1735 -70.7618 38.1216 -49.7849 18.0664 -113.911 -35.1208 -9.53463 26.2856 GPRESSAVG: 280000 -23.0541 -58.0147 36.6986 -49.3142 13.6142 -115.065 -33.5571 -13.1444 28.7464 TIMING: 280000 CPU: 888.632, 0.00317567/step Wall: 888.632, 0.00317567/step, 0.194069 hours remaining, 236.578125 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: 280000 4054.8754 20647.8336 14615.1819 236.3589 -203044.2670 2791.4216 116.3543 0.0000 51637.8023 -108944.4391 296.7632 -160582.2413 -108593.6572 298.3095 -113.0921 -87.6356 765903.0691 6.0595 6.4355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 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: 280040 -310.016 -145.702 385.685 -152.564 23.492 4.22252 362.354 37.3834 -540.565 GPRESSURE: 280040 -276.644 -120.056 290.766 -188.661 84.1021 -6.38081 302.737 93.9049 -552.358 PRESSAVG: 280040 -77.9654 -61.6745 168.445 -64.2598 106.603 -95.5747 131.333 -31.0286 33.8346 GPRESSAVG: 280040 -74.8021 -58.5726 173.021 -73.6395 106.481 -95.0579 127.155 -26.5102 29.7413 TIMING: 280040 CPU: 888.868, 0.00589878/step Wall: 888.868, 0.00589878/step, 0.360416 hours remaining, 236.578125 MB of memory in use. ENERGY: 280040 4010.6574 20512.9005 14664.9500 240.2247 -203395.7951 3400.1570 111.1357 0.0000 51634.8673 -108820.9026 296.7463 -160455.7699 -108452.5813 298.1555 -275.6963 -248.3003 765133.1963 20.8242 20.4735 PRESSURE: 280080 -236.06 71.1819 -132.25 16.896 -390.423 -3.97485 -129.617 -58.625 -296.732 GPRESSURE: 280080 -283.273 63.8864 -109.93 57.4108 -361.87 -55.1399 -226.636 -31.6442 -202.332 PRESSAVG: 280080 35.6492 22.7864 21.2098 -9.16093 -31.3293 7.15759 12.8141 -8.28235 65.8142 GPRESSAVG: 280080 38.8699 12.1162 23.7926 -6.75806 -37.1674 1.79251 17.5559 -6.05316 70.7589 TIMING: 280080 CPU: 888.993, 0.00311948/step Wall: 888.993, 0.00311948/step, 0.190566 hours remaining, 236.578125 MB of memory in use. ENERGY: 280080 4011.5032 20374.3208 14651.8820 251.0789 -203198.4780 2902.1167 110.8969 0.0000 51963.5333 -108933.1463 298.6351 -160896.6796 -108568.8180 298.6003 -307.7382 -282.4916 765920.7947 23.3781 24.1538 PRESSURE: 280120 91.5439 4.24406 185.951 -77.5192 -31.7441 189.753 136.304 115.207 10.9997 GPRESSURE: 280120 152.802 -52.0483 186.465 60.7607 -15.0236 184.225 106.71 25.32 -6.99606 PRESSAVG: 280120 12.9007 88.5147 -78.7055 19.9349 -31.226 89.2758 -98.2932 24.4751 1.0951 GPRESSAVG: 280120 4.9377 88.1191 -88.0365 21.984 -22.3293 92.6864 -103.372 24.8999 -0.39859 TIMING: 280120 CPU: 889.117, 0.0030928/step Wall: 889.117, 0.0030928/step, 0.188901 hours remaining, 236.578125 MB of memory in use. ENERGY: 280120 3969.0730 20442.8820 14680.0704 225.9058 -202931.2689 2772.7876 113.1010 0.0000 51767.8651 -108959.5841 297.5106 -160727.4492 -108608.7871 297.9246 23.5998 43.5939 765581.0579 -5.7434 -5.9301 PRESSURE: 280160 120.814 85.117 -108.306 16.1234 -82.0607 -100.12 -112.564 -129.459 -105.478 GPRESSURE: 280160 56.6986 -45.3178 -63.959 -54.1143 -48.2886 -131.489 -153.026 -74.3026 1.22643 PRESSAVG: 280160 -8.53698 67.1484 42.9933 -9.96547 -85.9522 62.7082 19.2714 7.56566 -30.8638 GPRESSAVG: 280160 -3.92212 70.4678 46.2886 -11.4327 -87.6636 63.3043 21.7572 8.83885 -33.9025 TIMING: 280160 CPU: 889.24, 0.00308722/step Wall: 889.24, 0.00308722/step, 0.188526 hours remaining, 236.578125 MB of memory in use. ENERGY: 280160 3943.5513 20383.7527 14628.1008 235.2554 -203302.7372 2991.7329 115.6934 0.0000 52141.5218 -108863.1290 299.6580 -161004.6508 -108492.8844 298.2068 -22.2415 3.2121 765087.8729 -41.7843 -41.8294 PRESSURE: 280200 311.048 -98.2949 -33.9522 -122.401 110.529 80.8812 -22.8508 8.47793 205.537 GPRESSURE: 280200 219.965 -43.9237 -68.8762 30.9356 210.585 64.5474 -10.3681 48.1069 278.773 PRESSAVG: 280200 29.796 6.77003 -86.2347 -38.3256 -0.372189 22.2458 -81.6123 -19.7863 15.5177 GPRESSAVG: 280200 25.899 4.85624 -86.1829 -34.1239 -2.49451 24.4182 -73.8913 -20.5547 22.1909 TIMING: 280200 CPU: 889.364, 0.00309794/step Wall: 889.364, 0.00309794/step, 0.189147 hours remaining, 236.578125 MB of memory in use. ENERGY: 280200 3952.5469 20505.7477 14712.3681 248.6998 -203730.8284 3572.1327 116.6028 0.0000 51664.4058 -108958.3247 296.9160 -160622.7305 -108605.0465 298.4305 209.0383 236.4411 764580.2327 14.9805 15.1985 PRESSURE: 280240 172.94 -152.253 -261.988 -157.636 249.508 -143.159 -290.732 -209.264 472.078 GPRESSURE: 280240 289.884 -236.536 -207.608 -142.854 230.809 -92.4682 -225.271 -264.042 437.449 PRESSAVG: 280240 -102.468 -143.339 -11.2322 -147.522 64.9395 88.3971 -24.2326 19.914 -48.1778 GPRESSAVG: 280240 -103.24 -147.157 -10.6808 -142.974 68.8367 81.8218 -38.0981 18.9545 -52.2755 TIMING: 280240 CPU: 889.488, 0.00309813/step Wall: 889.488, 0.00309813/step, 0.189124 hours remaining, 236.578125 MB of memory in use. ENERGY: 280240 3898.2483 20424.4778 14655.3417 257.8982 -203133.4654 2909.9068 110.3539 0.0000 51957.7963 -108919.4425 298.6022 -160877.2388 -108558.5497 298.2393 298.1753 319.3805 765519.7441 -28.5686 -28.8931 PRESSURE: 280280 -135.846 -44.3284 44.1252 -46.8684 49.5316 -175.246 31.9754 -258.25 -476.599 GPRESSURE: 280280 -157.168 -29.5192 -39.2887 -181.971 72.7473 -85.3864 49.7304 -324.369 -397.752 PRESSAVG: 280280 72.0867 -119.985 26.0001 -122.726 -71.5931 -43.3101 5.71627 -123.94 40.0782 GPRESSAVG: 280280 72.7707 -114.652 21.8085 -127.29 -75.3559 -47.4031 13.8637 -128.837 42.7481 TIMING: 280280 CPU: 889.614, 0.00313701/step Wall: 889.614, 0.00313701/step, 0.191462 hours remaining, 236.578125 MB of memory in use. ENERGY: 280280 4058.9418 20525.5209 14643.8835 242.1566 -203174.5822 2904.9796 104.0760 0.0000 51684.4092 -109010.6147 297.0310 -160695.0238 -108659.7660 298.1450 -187.6378 -160.7242 764674.8413 13.5239 13.3876 LDB: ============= START OF LOAD BALANCING ============== 902.809 LDB: ============== END OF LOAD BALANCING =============== 902.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 902.811 PRESSURE: 280320 -519.747 -96.5934 -25.4484 -87.5979 -319.363 -124.018 -23.7003 -129.714 -160.63 GPRESSURE: 280320 -487.605 -124.657 -139.904 -2.3675 -263.961 -172.407 -74.6169 -173.62 -159.747 PRESSAVG: 280320 26.1731 -99.3894 -18.5613 -97.2929 -1.29396 32.2545 -30.7588 -11.124 4.52761 GPRESSAVG: 280320 30.1997 -89.5981 -15.7581 -98.8265 1.91576 33.8739 -28.7726 -1.94725 -3.35767 TIMING: 280320 CPU: 889.741, 0.00317323/step Wall: 889.741, 0.00317323/step, 0.193638 hours remaining, 240.175781 MB of memory in use. ENERGY: 280320 4130.2073 20586.4346 14647.5815 245.6051 -202969.0114 2673.8932 119.3867 0.0000 51629.1658 -108936.7372 296.7135 -160565.9030 -108578.7409 298.1614 -333.2465 -303.7710 764685.6753 9.8022 9.5859 PRESSURE: 280360 102.957 1.05439 94.7643 -9.86882 -60.7014 -2.64652 86.585 29.2435 -385.619 GPRESSURE: 280360 161.512 10.3058 88.5313 -12.8131 -50.4067 -105.102 129.018 129.584 -380.267 PRESSAVG: 280360 -6.41151 57.2458 -28.9808 52.7714 119.791 8.15748 -32.9768 31.38 -21.4577 GPRESSAVG: 280360 -13.8884 58.3455 -29.7206 44.0357 118.607 9.35608 -31.8065 30.7821 -13.8967 TIMING: 280360 CPU: 889.865, 0.00310655/step Wall: 889.865, 0.00310655/step, 0.189534 hours remaining, 240.378906 MB of memory in use. ENERGY: 280360 3963.6132 20295.6622 14601.0477 228.0701 -203244.8114 3045.3309 111.6086 0.0000 52016.9536 -108982.5251 298.9421 -160999.4787 -108611.0363 298.0789 -114.4544 -89.7205 762981.4035 30.6405 30.2738 LDB: ============= START OF LOAD BALANCING ============== 903.122 LDB: Largest compute 6994 load 0.030009 is 15.3% of average load 0.195854 LDB: Average compute 0.004403 is 2.2% of average load 0.195854 LDB: TIME 903.126 LOAD: AVG 0.195854 MAX 0.216157 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.379 MB LDB: TIME 903.126 LOAD: AVG 0.195854 MAX 0.216157 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.449 MB LDB: TIME 903.126 LOAD: AVG 0.195854 MAX 0.216157 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.449 MB LDB: ============== END OF LOAD BALANCING =============== 903.128 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 903.133 PRESSURE: 280400 411.176 0.158855 -213.06 -15.8098 254.582 -63.5479 -149.595 8.46314 1.9991 GPRESSURE: 280400 428.579 -7.74423 -113.374 -21.4518 273.458 30.9362 -111.691 -73.1475 33.4265 PRESSAVG: 280400 99.4309 -18.4212 -21.9409 -24.4389 -8.15497 -39.3182 5.82731 6.61742 40.1761 GPRESSAVG: 280400 100.809 -31.4507 -18.8988 -11.4207 -10.3433 -22.4428 1.85282 -4.09388 41.8838 TIMING: 280400 CPU: 890, 0.00338139/step Wall: 890, 0.00338139/step, 0.206265 hours remaining, 238.652344 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: 280400 4034.2466 20402.9463 14660.5833 259.6366 -203441.7805 3145.5830 108.8509 0.0000 51796.9868 -109032.9470 297.6780 -160829.9338 -108674.8525 298.0735 222.5856 245.1546 763004.1803 43.8173 44.1164 PRESSURE: 280440 -165.506 65.0103 -1.93186 66.4503 -185.915 -145.556 134.943 -100.479 -95.4191 GPRESSURE: 280440 -166.64 90.339 -18.9121 28.3596 -110.619 -83.1989 159.797 -135.264 -97.595 PRESSAVG: 280440 -82.3951 19.2363 -119.716 3.2845 20.6168 38.8445 -21.2041 103.674 33.0857 GPRESSAVG: 280440 -86.8589 23.4197 -124.944 -2.18101 23.2783 34.7494 -15.8793 96.2494 36.2328 TIMING: 280440 CPU: 890.125, 0.00311368/step Wall: 890.125, 0.00311368/step, 0.1899 hours remaining, 238.652344 MB of memory in use. ENERGY: 280440 4021.0924 20401.7218 14687.4502 244.1177 -203332.1419 3045.8249 109.9043 0.0000 51885.3125 -108936.7182 298.1856 -160822.0307 -108570.2593 297.6160 -148.9468 -124.9512 764833.9637 -9.5642 -9.1159 PRESSURE: 280480 -193.19 71.7839 -52.9484 72.1501 36.6708 121.378 97.2959 121.732 -164.218 GPRESSURE: 280480 -64.1 -22.8257 -72.3803 65.34 11.2379 119.95 -60.5146 60.6976 -201.044 PRESSAVG: 280480 -41.4761 -30.7263 -187.174 -31.688 20.2769 -58.73 -48.5041 -30.0458 -1.04592 GPRESSAVG: 280480 -26.3039 -30.625 -183.056 -30.1875 14.3534 -55.3852 -61.7749 -23.7526 -10.9854 TIMING: 280480 CPU: 890.249, 0.00310607/step Wall: 890.249, 0.00310607/step, 0.189401 hours remaining, 238.652344 MB of memory in use. ENERGY: 280480 3972.3171 20384.2841 14677.7238 253.1430 -203263.6499 2932.5529 114.5282 0.0000 51939.4869 -108989.6138 298.4969 -160929.1007 -108624.6905 297.9730 -106.9126 -84.6355 764997.5313 -7.4150 -7.6453 PRESSURE: 280520 190.126 -97.8854 2.34375 -102.276 -62.2615 119.023 130.436 23.577 436.765 GPRESSURE: 280520 168.272 -29.9829 94.968 -82.487 -8.8056 192.088 42.2136 0.0231735 471.162 PRESSAVG: 280520 12.199 14.0749 -170.932 22.6087 -71.1635 -29.8043 -7.25733 -78.0595 -15.9907 GPRESSAVG: 280520 -3.01265 6.55573 -177.101 36.1163 -65.001 -35.3464 9.99073 -73.7264 -7.92258 TIMING: 280520 CPU: 890.373, 0.00310013/step Wall: 890.373, 0.00310013/step, 0.189004 hours remaining, 238.652344 MB of memory in use. ENERGY: 280520 4020.7268 20521.1686 14679.0737 237.8345 -203589.8650 3247.4604 114.4219 0.0000 51852.7547 -108916.4243 297.9985 -160769.1791 -108565.4419 297.9606 188.2096 210.2093 764368.4254 -24.9851 -25.3121 PRESSURE: 280560 27.9246 -70.5512 94.4778 -87.3869 408.703 138.362 131.752 -53.7865 375.535 GPRESSURE: 280560 75.5012 -16.4605 74.357 -79.9278 375.577 186.794 216.724 -184.921 435.736 PRESSAVG: 280560 -32.2108 -49.1645 -47.3907 -60.1382 57.8014 122.734 28.8822 -25.5689 108.98 GPRESSAVG: 280560 -26.9795 -37.821 -43.939 -74.7132 55.9595 120.079 29.1485 -27.5891 105.452 TIMING: 280560 CPU: 890.497, 0.00311039/step Wall: 890.497, 0.00311038/step, 0.189595 hours remaining, 238.652344 MB of memory in use. ENERGY: 280560 3868.9606 20446.0649 14729.9306 228.8158 -203083.1874 3170.9879 118.0849 0.0000 51663.3121 -108857.0305 296.9098 -160520.3426 -108493.7204 297.8776 270.7208 295.6045 764813.2350 44.8570 44.8106 PRESSURE: 280600 -212.4 128.56 132.647 118.612 -129.202 195.851 90.0394 44.2744 65.7928 GPRESSURE: 280600 -237.599 101.954 218.365 195.884 -39.3004 240.265 37.4407 92.9078 65.1654 PRESSAVG: 280600 -95.5471 68.2694 -23.0553 49.2125 115.825 124.347 -24.6475 -45.493 -34.1693 GPRESSAVG: 280600 -98.0331 57.8506 -21.2741 54.8849 122.243 123.835 -28.3941 -39.4069 -40.0352 TIMING: 280600 CPU: 890.622, 0.00311079/step Wall: 890.622, 0.00311079/step, 0.189585 hours remaining, 238.652344 MB of memory in use. ENERGY: 280600 3962.7402 20466.0638 14675.6579 248.3538 -202986.4525 2600.8642 110.4698 0.0000 52193.1470 -108729.1559 299.9547 -160922.3028 -108370.5608 298.3207 -91.9365 -70.5781 765339.7191 -4.6305 -5.2752 PRESSURE: 280640 82.1274 -174.198 31.1118 -212.163 77.165 118.849 -57.8748 39.7558 92.2555 GPRESSURE: 280640 138.08 -85.6914 76.5408 -225.278 173.423 103.353 -127.745 -6.50585 30.4806 PRESSAVG: 280640 -19.7466 15.1373 81.4001 -2.02321 -26.091 173.026 1.1608 54.4163 -51.748 GPRESSAVG: 280640 -15.4712 26.1166 81.211 -0.996871 -31.1807 169.208 -6.1025 59.7101 -48.7552 TIMING: 280640 CPU: 890.746, 0.00310452/step Wall: 890.746, 0.00310452/step, 0.189169 hours remaining, 238.652344 MB of memory in use. ENERGY: 280640 3990.2821 20418.4034 14685.6108 247.4871 -203159.4557 2999.3842 107.0784 0.0000 51870.1691 -108841.0406 298.0986 -160711.2097 -108492.4068 298.2462 83.8493 113.9944 765310.2765 -32.5285 -31.8024 PRESSURE: 280680 -252.404 -204.441 142.326 -219.889 260.496 38.4933 1.22544 48.5164 223.205 GPRESSURE: 280680 -161.478 -119.394 137.064 -212.765 240.198 67.339 10.9678 126.925 239.501 PRESSAVG: 280680 -36.1242 -12.3334 26.1844 -50.9821 72.9076 106.316 -90.6812 72.9307 14.6633 GPRESSAVG: 280680 -31.2764 -16.8576 30.7332 -58.6545 69.6241 111.65 -84.7929 65.0503 13.6643 TIMING: 280680 CPU: 890.87, 0.00310162/step Wall: 890.87, 0.00310162/step, 0.188958 hours remaining, 238.652344 MB of memory in use. ENERGY: 280680 3934.1142 20549.4371 14668.8848 242.1269 -203413.1927 3058.4949 105.0834 0.0000 52015.3857 -108839.6657 298.9331 -160855.0514 -108478.9171 298.8161 77.0991 106.0735 763262.2048 17.1489 17.3373 PRESSURE: 280720 202.6 96.7536 79.7042 112.75 66.0306 77.2628 -16.6926 150.553 -400.115 GPRESSURE: 280720 179.79 65.8844 85.3128 167.29 22.6798 -17.2382 51.8636 192.957 -241.589 PRESSAVG: 280720 64.8483 -35.2298 142.389 -31.179 -9.23675 -76.9344 21.2694 -40.2562 4.04182 GPRESSAVG: 280720 60.4554 -25.7724 137.821 -36.5708 -8.04529 -80.5467 19.4194 -41.2002 6.60839 TIMING: 280720 CPU: 890.995, 0.00312734/step Wall: 890.995, 0.00312734/step, 0.19049 hours remaining, 238.652344 MB of memory in use. ENERGY: 280720 3999.4937 20462.3808 14663.6586 235.6381 -203378.7905 2954.3544 108.3794 0.0000 52040.8865 -108913.9989 299.0797 -160954.8854 -108554.7141 298.5061 -43.8282 -13.0399 763765.2974 19.8845 19.6728 PRESSURE: 280760 141.902 17.5049 -213.433 44.3999 203.995 -68.173 -222.08 18.2131 171.683 GPRESSURE: 280760 248.532 50.9988 -168.147 -18.1748 229.597 -23.9894 -136.432 -1.20788 109.265 PRESSAVG: 280760 -134.798 10.2887 -39.8892 39.5225 -138.558 -26.0754 -85.0386 47.2875 20.5473 GPRESSAVG: 280760 -136.864 0.752157 -37.9102 47.4756 -133.488 -31.7948 -81.8672 47.4574 16.2163 TIMING: 280760 CPU: 891.12, 0.00312779/step Wall: 891.12, 0.00312779/step, 0.190483 hours remaining, 238.652344 MB of memory in use. ENERGY: 280760 4025.2415 20449.4021 14688.3173 239.5144 -203426.1289 3091.1139 111.9531 0.0000 52016.2767 -108804.3100 298.9383 -160820.5866 -108451.7340 298.7715 172.5263 195.7981 764665.3808 -84.2696 -84.7117 PRESSURE: 280800 -14.3907 33.7647 108.302 65.65 -131.132 -134.581 179.828 -95.596 63.7797 GPRESSURE: 280800 -25.7114 50.7301 84.6767 108.452 -58.6249 -148.711 100.394 -7.76378 97.8385 PRESSAVG: 280800 -43.5534 64.144 21.1634 91.0282 31.3772 -139.225 59.0014 -68.9553 -58.5102 GPRESSAVG: 280800 -39.4458 60.6832 19.8729 90.5677 28.0063 -125.114 59.5792 -59.7078 -57.9458 TIMING: 280800 CPU: 891.246, 0.00313502/step Wall: 891.246, 0.00313502/step, 0.190888 hours remaining, 238.652344 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: 280800 3944.9421 20389.1815 14670.4829 233.3757 -203054.6319 3072.0728 100.6122 0.0000 51901.2570 -108742.7078 298.2772 -160643.9647 -108386.7977 298.9473 -27.2476 4.5008 765770.4706 -23.5621 -23.1284 PRESSURE: 280840 -102.242 -164.164 -13.4588 -134.344 -126.045 15.437 39.4645 -79.7284 382.794 GPRESSURE: 280840 -50.5472 -148.009 57.3673 -125.978 -86.0178 -63.0414 93.2269 -15.3997 352.844 PRESSAVG: 280840 -93.1327 -41.5614 22.0714 -7.52479 102.061 3.76293 85.8008 -16.405 32.9733 GPRESSAVG: 280840 -97.6931 -37.1482 20.6014 -7.66281 103.955 -10.1778 88.083 -24.5957 33.3968 TIMING: 280840 CPU: 891.37, 0.00311877/step Wall: 891.37, 0.00311877/step, 0.189864 hours remaining, 238.652344 MB of memory in use. ENERGY: 280840 4018.0524 20545.2935 14617.3355 245.1777 -203364.6378 3218.1308 116.7569 0.0000 51929.9321 -108673.9591 298.4420 -160603.8911 -108315.6776 299.0757 51.5026 72.0929 764775.6809 13.9673 13.2197 PRESSURE: 280880 50.7613 -100.101 -143.595 -79.4939 0.478539 14.8389 -116.689 -70.7177 9.19721 GPRESSURE: 280880 80.4042 -175.041 -83.6427 26.8171 32.603 77.1876 4.44995 -45.7512 37.5046 PRESSAVG: 280880 -68.2935 -3.43057 -69.5641 24.8873 51.5131 -23.8791 -29.2652 -122.363 26.1349 GPRESSAVG: 280880 -61.1024 -4.50397 -71.0177 28.0015 44.2015 -16.6976 -26.0281 -118.198 27.7515 TIMING: 280880 CPU: 891.494, 0.00308416/step Wall: 891.494, 0.00308416/step, 0.187722 hours remaining, 238.652344 MB of memory in use. ENERGY: 280880 3935.1775 20522.0444 14604.2215 249.2473 -203527.1021 3201.9476 106.7424 0.0000 52226.4739 -108681.2475 300.1463 -160907.7213 -108311.1644 298.2720 20.1457 50.1706 764234.4149 3.1182 3.6169 PRESSURE: 280920 -181.762 145.67 -58.5961 142.716 -281.049 -40.7193 -45.7443 -97.3134 -408.717 GPRESSURE: 280920 -203.809 144.474 -57.414 244.194 -226.278 -57.2543 -192.548 -57.2554 -378.775 PRESSAVG: 280920 65.8924 3.52827 -65.8475 19.9332 -134.784 23.3508 -59.9301 -52.4947 -22.4338 GPRESSAVG: 280920 56.5042 4.03915 -69.9954 20.8019 -127.146 25.0014 -70.7663 -72.6119 -20.0892 TIMING: 280920 CPU: 891.618, 0.00310247/step Wall: 891.618, 0.00310247/step, 0.188802 hours remaining, 238.652344 MB of memory in use. ENERGY: 280920 3997.2853 20523.2574 14712.4809 273.3194 -203051.5283 2817.6204 104.6669 0.0000 51916.4116 -108706.4865 298.3643 -160622.8981 -108338.5480 298.8177 -290.5094 -269.6206 765266.5449 -30.4419 -30.2438 PRESSURE: 280960 -178.537 51.2182 30.0571 23.4711 -15.8993 175.726 29.8759 182.824 56.0301 GPRESSURE: 280960 -53.6989 -70.4896 61.1919 2.4406 -99.7771 122.486 -38.3791 228.501 96.9943 PRESSAVG: 280960 -49.8157 130.421 -77.1323 109.481 53.2464 93.5046 -65.5642 69.3316 -1.74171 GPRESSAVG: 280960 -45.6291 130.055 -73.1292 106.349 48.026 90.7297 -63.9919 86.0684 -1.2639 TIMING: 280960 CPU: 891.742, 0.00310065/step Wall: 891.742, 0.00310065/step, 0.188657 hours remaining, 238.652344 MB of memory in use. ENERGY: 280960 3936.3114 20540.8321 14693.7896 265.0700 -203344.4903 3037.4240 103.7044 0.0000 52034.8818 -108732.4769 299.0452 -160767.3587 -108372.3766 298.6338 -46.1353 -18.8272 765280.8330 0.5630 0.3777 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 281000 WRITING COORDINATES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART COORDINATES PRESSURE: 281000 -198.083 3.4766 -439.363 -43.1291 -380.617 49.0279 -475.895 52.1927 303.072 GPRESSURE: 281000 -144.039 55.2647 -388.291 -108.235 -260.5 -25.0919 -409.109 26.768 216.841 PRESSAVG: 281000 -12.7103 94.5976 -51.9812 57.2794 -36.3499 52.4329 -69.6673 64.4648 -19.6842 GPRESSAVG: 281000 -14.7548 90.7846 -51.2995 53.6102 -24.5724 54.1718 -67.484 62.3512 -28.1015 TIMING: 281000 CPU: 891.944, 0.00505972/step Wall: 891.944, 0.00505972/step, 0.3078 hours remaining, 238.652344 MB of memory in use. ENERGY: 281000 3996.3638 20466.0904 14676.7667 239.6468 -202863.0452 2851.2111 107.6667 0.0000 51787.8904 -108737.4092 297.6257 -160525.2996 -108376.1353 298.4879 -91.8760 -62.5659 765484.9705 -22.9148 -22.4762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 281000 WRITING VELOCITIES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 281040 -396.351 23.2904 211.986 -9.19535 93.1895 3.63707 77.0988 -69.2919 49.1211 GPRESSURE: 281040 -208.68 109.386 212.014 13.5991 20.8648 -32.3544 -25.6353 81.3025 -1.66625 PRESSAVG: 281040 19.0555 24.0383 82.3155 -14.0274 69.7712 -59.7466 -10.5778 -77.0673 -29.7867 GPRESSAVG: 281040 25.2533 32.5658 83.8858 -0.0562282 53.8579 -59.4649 -15.3405 -67.35 -22.2963 TIMING: 281040 CPU: 892.116, 0.00430041/step Wall: 892.116, 0.00430041/step, 0.261561 hours remaining, 238.652344 MB of memory in use. ENERGY: 281040 3928.4842 20536.9990 14694.5146 248.2229 -203115.5478 2716.0899 115.6489 0.0000 52178.3035 -108697.2848 299.8694 -160875.5883 -108338.9991 298.9226 -84.6803 -63.1603 764681.1835 19.6800 18.9383 PRESSURE: 281080 317.475 -64.0861 86.6099 -97.3842 103.093 196.228 15.4659 70.5162 -177.555 GPRESSURE: 281080 310.922 -10.8167 91.8362 -44.6464 101.257 252.104 -87.9386 111.608 -96.0272 PRESSAVG: 281080 -45.7923 62.0982 60.5269 30.5003 34.1796 117.007 -50.6194 3.00037 -61.9007 GPRESSAVG: 281080 -53.8329 61.5193 59.573 21.9311 44.8805 116.955 -49.6367 -1.73711 -65.9595 TIMING: 281080 CPU: 892.241, 0.00310943/step Wall: 892.241, 0.00310943/step, 0.189088 hours remaining, 238.652344 MB of memory in use. ENERGY: 281080 3955.5487 20496.4701 14655.8121 249.0045 -202916.1987 2959.0650 113.4847 0.0000 51794.0179 -108692.7957 297.6609 -160486.8136 -108342.1846 298.7039 81.0046 105.3840 765339.6350 -24.5045 -24.9706 PRESSURE: 281120 -41.4184 -55.023 -1.51121 -75.2529 194.27 106.389 38.5314 -40.4546 126.237 GPRESSURE: 281120 -12.8817 39.9079 51.5593 -170.929 197.371 77.6045 113.885 -63.3249 174.022 PRESSAVG: 281120 -84.2078 38.9268 13.4108 0.84399 142.682 156.32 4.80458 22.2977 -45.0981 GPRESSAVG: 281120 -77.3442 38.3801 15.1729 -9.18825 141.131 161.136 7.97312 12.9033 -48.1934 TIMING: 281120 CPU: 892.366, 0.00312565/step Wall: 892.366, 0.00312565/step, 0.19004 hours remaining, 238.652344 MB of memory in use. ENERGY: 281120 4006.5671 20465.5751 14637.4805 249.8125 -203251.6259 3088.8405 120.2749 0.0000 51945.5293 -108737.5461 298.5317 -160683.0753 -108380.2313 298.9360 93.0295 119.5040 764451.5545 4.4586 5.1979 PRESSURE: 281160 12.1653 75.843 -10.5188 48.6021 155.073 20.0139 63.7815 -11.0115 -235.306 GPRESSURE: 281160 -90.0247 66.2657 -65.0358 -59.4266 287.576 46.1141 11.0008 -5.11567 -197.084 PRESSAVG: 281160 69.2276 -45.5688 -8.95625 -59.2718 -37.3552 40.8945 61.441 -51.3298 -35.2893 GPRESSAVG: 281160 64.8653 -51.7378 -17.0592 -47.8464 -35.6038 26.9018 63.6434 -46.521 -33.1916 TIMING: 281160 CPU: 892.49, 0.00309605/step Wall: 892.49, 0.00309604/step, 0.188205 hours remaining, 238.652344 MB of memory in use. ENERGY: 281160 4022.6614 20398.1624 14667.8603 225.5889 -202779.2655 2860.8017 113.4713 0.0000 51807.1177 -108683.6017 297.7362 -160490.7194 -108321.8149 298.3918 -22.6894 0.1558 766014.9891 -1.1389 -1.3100 PRESSURE: 281200 94.1188 -10.2511 -223.035 -40.2306 85.3318 -12.297 -166.351 44.4491 -139.233 GPRESSURE: 281200 235.851 42.6972 -208.426 -6.34739 18.0828 18.628 -72.9179 45.8778 -132.447 PRESSAVG: 281200 -24.9544 5.43872 -43.1216 -24.9538 29.9285 -97.4238 18.438 -79.0501 -25.7888 GPRESSAVG: 281200 -20.4851 10.2504 -40.06 -25.7287 24.741 -93.4418 26.62 -79.1797 -25.9352 TIMING: 281200 CPU: 892.613, 0.00309276/step Wall: 892.613, 0.00309277/step, 0.187972 hours remaining, 238.652344 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: 281200 3954.7696 20234.0717 14693.2533 239.6796 -202695.4875 2865.0888 110.0566 0.0000 51847.8223 -108750.7456 297.9701 -160598.5679 -108389.1676 297.8245 13.4060 40.4954 766159.9430 -6.9382 -7.2264 PRESSURE: 281240 -294.037 121.979 113.471 112.969 -460.457 -351.05 131.784 -301.518 -18.2951 GPRESSURE: 281240 -312.26 -2.76369 82.4111 66.9829 -370.39 -309.467 226.236 -289.489 -26.6762 PRESSAVG: 281240 61.9618 80.1867 26.5814 62.1037 -69.3457 -84.926 70.9037 -12.7545 4.92278 GPRESSAVG: 281240 63.9143 74.1579 30.1894 62.004 -67.7063 -81.915 71.3183 -18.0392 1.68226 TIMING: 281240 CPU: 892.738, 0.00312043/step Wall: 892.738, 0.00312043/step, 0.189618 hours remaining, 238.652344 MB of memory in use. ENERGY: 281240 4035.1117 20246.4879 14610.7896 250.6374 -203304.2121 3215.0447 103.3604 0.0000 52102.1978 -108740.5828 299.4320 -160842.7806 -108371.4464 297.8875 -257.5965 -236.4421 765551.6218 -0.8204 -0.7033 PRESSURE: 281280 -266.614 -320.296 95.5754 -287.06 97.9317 -159.561 46.3109 -131.624 -10.1122 GPRESSURE: 281280 -113.112 -180.791 118.594 -222.925 125.63 -224.106 22.636 -112.747 -86.6373 PRESSAVG: 281280 84.412 -42.982 -41.1601 -26.2527 -1.04663 -132.068 -64.6578 -108.557 -20.9593 GPRESSAVG: 281280 85.4014 -30.911 -42.4491 -37.6251 -6.24085 -127.307 -70.7823 -111.877 -18.3777 TIMING: 281280 CPU: 892.862, 0.00308574/step Wall: 892.862, 0.00308574/step, 0.187476 hours remaining, 238.652344 MB of memory in use. ENERGY: 281280 3952.5828 20357.9249 14635.8348 241.4756 -203069.4222 3153.4809 112.9493 0.0000 51916.3501 -108698.8237 298.3640 -160615.1738 -108329.3883 297.9169 -59.5980 -24.7065 765162.2209 20.8020 20.2609 PRESSURE: 281320 146.246 -12.998 13.0999 16.5267 133.153 136.925 -118.253 198.577 37.4542 GPRESSURE: 281320 150.621 -21.9287 3.68695 -67.1738 146.204 201.798 -74.8818 160.383 85.9284 PRESSAVG: 281320 -14.5264 34.6497 29.8569 65.5752 -31.2001 -38.4746 -57.6594 15.024 4.45154 GPRESSAVG: 281320 -20.4232 30.7608 27.0414 75.9674 -28.955 -38.0821 -60.214 11.3677 9.73443 TIMING: 281320 CPU: 892.986, 0.00311403/step Wall: 892.986, 0.00311403/step, 0.18916 hours remaining, 238.652344 MB of memory in use. ENERGY: 281320 4032.2585 20402.1409 14664.6959 247.8498 -203224.1889 3165.4238 109.4225 0.0000 51956.7283 -108645.6692 298.5960 -160602.3975 -108286.0595 298.5424 105.6178 127.5844 764608.8447 -13.7583 -13.2146 PRESSURE: 281360 90.2299 -8.82429 152.777 -18.1187 -394.921 286.864 36.5201 255.875 274.341 GPRESSURE: 281360 196.201 -50.7923 179.061 126.569 -395.958 254.517 129.68 259.505 253.893 PRESSAVG: 281360 11.196 5.57716 72.6745 13.7263 32.4569 42.4308 -62.7046 55.5417 58.4933 GPRESSAVG: 281360 13.5889 0.89028 72.1232 7.02289 37.9579 35.3202 -63.9903 73.0635 50.8672 TIMING: 281360 CPU: 893.109, 0.00308319/step Wall: 893.109, 0.00308319/step, 0.187252 hours remaining, 238.652344 MB of memory in use. ENERGY: 281360 3935.7242 20527.5674 14673.9447 246.2204 -202972.2881 3007.8634 110.1586 0.0000 51832.7200 -108638.0894 297.8834 -160470.8094 -108280.7048 298.4708 -10.1168 18.0457 765120.8553 34.0487 34.1380 PRESSURE: 281400 -58.2734 53.2605 -129.741 46.4401 -149.738 -115.12 -235.997 -109.754 -466.189 GPRESSURE: 281400 52.7332 80.8598 -97.6805 -6.96336 -325.097 -192.805 -218.734 -43.4818 -340.353 PRESSAVG: 281400 87.5838 61.444 163.062 53.4708 -43.5412 47.3248 39.1069 29.4939 -60.5671 GPRESSAVG: 281400 87.0246 63.8639 158.908 57.7664 -49.367 53.0084 39.2396 11.5065 -55.5912 TIMING: 281400 CPU: 893.233, 0.00310151/step Wall: 893.233, 0.00310151/step, 0.18833 hours remaining, 238.652344 MB of memory in use. ENERGY: 281400 3980.7553 20536.7838 14676.3750 241.8431 -202822.6534 2753.7406 115.0057 0.0000 51923.4466 -108594.7033 298.4048 -160518.1499 -108230.7128 298.1075 -224.7336 -204.2390 766002.0680 -5.5081 -5.9779 PRESSURE: 281440 -210.118 130.835 182.25 118.371 -409.821 161.454 138.723 143.738 9.93433 GPRESSURE: 281440 -180.528 76.7058 101.575 146.051 -343.804 124.828 120.133 202.91 -5.22514 PRESSAVG: 281440 13.0177 -5.74949 47.1111 -15.6287 -114.128 -10.1475 -13.5172 -14.3421 -4.995 GPRESSAVG: 281440 11.7999 -5.10698 51.4241 -18.2132 -113.065 -18.2026 -6.55201 -3.9449 -5.41742 TIMING: 281440 CPU: 893.359, 0.00312609/step Wall: 893.359, 0.00312609/step, 0.189788 hours remaining, 238.652344 MB of memory in use. ENERGY: 281440 4032.5407 20677.0796 14632.8898 264.5168 -202895.9356 2782.1402 110.3843 0.0000 51867.7909 -108528.5934 298.0849 -160396.3842 -108170.4978 299.3239 -203.3349 -176.5190 767247.7852 -35.3684 -35.5607 PRESSURE: 281480 147.757 17.5493 -0.189549 -19.5855 -289.762 384.059 -64.871 390.248 -381.122 GPRESSURE: 281480 194.081 111.569 35.4967 -124.052 -297.203 364.999 95.0989 508.864 -351.33 PRESSAVG: 281480 125.669 11.5964 3.8287 -12.2444 3.91422 64.1592 -50.4462 61.4542 68.0996 GPRESSAVG: 281480 125.606 9.44893 -0.544783 -14.4607 5.79445 67.6642 -48.0065 70.2556 68.5847 TIMING: 281480 CPU: 893.482, 0.0030839/step Wall: 893.482, 0.0030839/step, 0.187193 hours remaining, 238.652344 MB of memory in use. ENERGY: 281480 4056.5345 20570.9055 14664.5763 255.3334 -203020.2460 2895.8708 102.1001 0.0000 52003.1887 -108471.7366 298.8630 -160474.9253 -108115.2214 299.4502 -174.3757 -151.4842 765589.1300 65.8944 66.6616 PRESSURE: 281520 -272.114 178.92 107.671 166.328 -175.841 -30.2084 49.2668 4.59316 206.888 GPRESSURE: 281520 -177.991 84.5875 92.7139 165.741 -127.847 18.2109 15.3827 -91.323 167.23 PRESSAVG: 281520 -12.5699 17.6431 101.875 -11.4706 64.5842 4.87224 30.275 26.9329 -83.2051 GPRESSAVG: 281520 -6.76014 9.4634 111.468 -5.28908 62.4231 11.6228 13.0767 13.043 -87.237 TIMING: 281520 CPU: 893.606, 0.00311228/step Wall: 893.606, 0.00311228/step, 0.188881 hours remaining, 238.652344 MB of memory in use. ENERGY: 281520 3890.1088 20529.2250 14630.8888 245.4181 -202794.7592 2860.0698 103.2390 0.0000 51985.6030 -108550.2068 298.7620 -160535.8098 -108175.8536 299.1561 -80.3556 -46.2026 765213.0217 -10.3970 -10.5247 PRESSURE: 281560 187.547 -64.0952 -142.889 -73.4927 73.449 -64.6395 -162.639 -38.0439 120.078 GPRESSURE: 281560 233.972 -29.0042 -68.8978 -69.959 111.804 -97.4371 -190.353 -95.2908 133.163 PRESSAVG: 281560 -46.0662 50.2445 124.355 43.9176 23.0231 40.0861 79.2203 73.355 -33.4229 GPRESSAVG: 281560 -54.6059 58.2875 121.091 39.5024 27.2928 32.9322 85.3079 77.1205 -28.3295 TIMING: 281560 CPU: 893.73, 0.00309266/step Wall: 893.73, 0.00309266/step, 0.187656 hours remaining, 238.652344 MB of memory in use. ENERGY: 281560 3915.2837 20384.3129 14753.5705 257.1718 -203251.0372 3275.4063 106.3006 0.0000 51915.2510 -108643.7403 298.3577 -160558.9914 -108283.0898 298.3147 127.0247 159.6463 764717.2134 -18.8220 -18.5476 PRESSURE: 281600 186.787 12.0216 -172.675 12.9153 278.948 -9.68633 -185.664 27.2161 -196.102 GPRESSURE: 281600 89.8071 17.8695 -231.306 -57.2355 363.701 -27.7528 -103.888 36.1526 -106.933 PRESSAVG: 281600 24.5319 -16.7002 30.5266 -20.5436 -68.7235 33.9051 24.5587 64.7031 16.8974 GPRESSAVG: 281600 21.1635 -11.4528 25.4729 -23.9411 -67.6159 39.0891 25.0082 65.7235 16.5867 TIMING: 281600 CPU: 893.853, 0.00308163/step Wall: 893.853, 0.00308163/step, 0.186952 hours remaining, 238.652344 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: 281600 3994.8880 20236.4108 14665.8847 253.2789 -203242.7160 3274.3619 103.9896 0.0000 52030.3450 -108683.5570 299.0191 -160713.9020 -108314.3628 298.0672 89.8776 115.5253 765330.7263 -9.0981 -9.9552 PRESSURE: 281640 147.923 233.612 -32.6213 263.158 -174.229 -83.4713 -96.0202 -36.9699 363.865 GPRESSURE: 281640 223.819 240.26 -77.3919 213.692 -180.666 -67.2936 -39.3901 -52.053 383.694 PRESSAVG: 281640 -68.9123 108.104 -49.2448 123.645 103.01 -34.9285 -84.2778 1.31771 -53.5478 GPRESSAVG: 281640 -67.8065 111.355 -48.1295 125.541 107.228 -41.6892 -76.5882 5.83619 -57.9419 TIMING: 281640 CPU: 893.978, 0.00310963/step Wall: 893.978, 0.00310963/step, 0.188616 hours remaining, 238.652344 MB of memory in use. ENERGY: 281640 3964.6676 20264.9904 14719.8973 250.5351 -203017.8415 3156.2503 108.1418 0.0000 51824.6317 -108728.7272 297.8369 -160553.3589 -108364.2082 297.7330 112.5195 142.2822 765189.5340 -6.4833 -6.1734 PRESSURE: 281680 322.901 74.9443 -16.4334 114.248 -58.6745 10.1513 -160.417 22.6358 -234.217 GPRESSURE: 281680 317.868 45.0064 -94.187 52.2879 -49.4326 27.8065 -155.702 15.046 -165.073 PRESSAVG: 281680 151.378 95.3291 72.843 128.538 1.19489 -7.48909 -45.5862 33.2091 15.2403 GPRESSAVG: 281680 152.2 86.0854 76.1812 128.655 -2.03425 -3.23292 -42.9017 27.4027 16.2591 TIMING: 281680 CPU: 894.101, 0.0030847/step Wall: 894.101, 0.0030847/step, 0.18707 hours remaining, 238.652344 MB of memory in use. ENERGY: 281680 3909.6883 20587.7956 14675.7474 236.1285 -203371.9091 3206.6171 107.2245 0.0000 51997.4377 -108651.2699 298.8300 -160648.7076 -108289.3042 298.9190 10.0029 34.4539 764073.3719 55.9376 55.4748 PRESSURE: 281720 3.62161 -149.317 -37.3309 -130.996 -160.938 101.616 -202.55 71.5253 110.503 GPRESSURE: 281720 -26.5306 -65.7137 -121.026 -100.654 8.11546 74.0478 -207.597 33.5571 78.9904 PRESSAVG: 281720 59.0717 -25.7862 66.7672 -0.584394 21.8167 -56.8769 -85.0697 -67.7152 -29.9709 GPRESSAVG: 281720 57.646 -19.9314 64.225 -2.64189 20.8816 -47.2253 -97.8634 -68.8614 -26.3311 TIMING: 281720 CPU: 894.224, 0.00308441/step Wall: 894.224, 0.00308441/step, 0.187018 hours remaining, 238.652344 MB of memory in use. ENERGY: 281720 3895.7698 20583.7052 14645.6473 253.2856 -203160.9306 2996.6579 114.8066 0.0000 52081.4236 -108589.6346 299.3127 -160671.0582 -108236.8154 299.3944 -15.6044 20.1918 764872.6980 16.9725 17.3988 PRESSURE: 281760 -105.472 -55.3287 90.4444 -78.3527 372.775 -46.6155 -0.525034 -106.979 482.993 GPRESSURE: 281760 34.5337 -110.433 37.9228 -109.355 221.672 -28.8429 -50.1179 -24.4238 558.109 PRESSAVG: 281760 -9.44825 -9.32699 36.0599 -3.77943 -74.4223 136.63 -104.115 87.3471 7.36681 GPRESSAVG: 281760 -9.71602 -18.1641 36.9618 -3.29821 -78.201 131.259 -101.895 86.9837 11.338 TIMING: 281760 CPU: 894.347, 0.00307438/step Wall: 894.347, 0.00307438/step, 0.186376 hours remaining, 238.652344 MB of memory in use. ENERGY: 281760 3847.1834 20473.0945 14678.1970 247.0213 -202860.0185 2797.6698 115.3747 0.0000 52068.3412 -108633.1366 299.2375 -160701.4778 -108286.5742 298.7079 250.0989 271.4382 764978.3817 -25.5012 -25.5263 PRESSURE: 281800 228.316 149.652 65.0274 100.844 -134.068 214.34 8.41553 161.086 -33.3859 GPRESSURE: 281800 85.0981 80.7874 57.0624 -18.1427 41.6157 191.86 21.0603 141.829 34.6366 PRESSAVG: 281800 20.209 55.3952 11.1286 16.9221 -12.3719 49.0313 -68.3081 -6.47043 -36.9233 GPRESSAVG: 281800 20.5679 56.9767 12.863 17.9511 -9.9275 42.2233 -60.4779 1.61057 -38.2615 TIMING: 281800 CPU: 894.471, 0.00309017/step Wall: 894.471, 0.00309017/step, 0.187299 hours remaining, 238.652344 MB of memory in use. ENERGY: 281800 3933.3728 20545.5543 14677.3246 263.4304 -203028.2624 2847.2580 119.1426 0.0000 52068.1865 -108573.9931 299.2366 -160642.1797 -108198.5839 298.3064 20.2872 53.7834 764592.1268 -9.6954 -9.2071 PRESSURE: 281840 64.6308 132.046 61.0151 62.4755 209.223 103.461 2.91672 98.7093 -197.531 GPRESSURE: 281840 168.365 136.648 110.221 -15.5788 100.598 117.107 -100.687 -24.4779 -136.884 PRESSAVG: 281840 -22.7488 154.362 -94.3111 93.2492 -11.7329 76.0394 -152.423 43.7057 69.442 GPRESSAVG: 281840 -17.2963 163.678 -93.8589 94.4048 -14.4228 74.6997 -158.565 32.1705 66.7458 TIMING: 281840 CPU: 894.595, 0.00309257/step Wall: 894.595, 0.00309257/step, 0.18741 hours remaining, 238.652344 MB of memory in use. ENERGY: 281840 3969.9115 20393.1933 14699.7928 237.3451 -202858.2678 2910.0242 108.6483 0.0000 52037.0913 -108502.2614 299.0579 -160539.3526 -108133.2124 298.4427 25.4409 44.0264 764266.7607 11.6534 11.6756 PRESSURE: 281880 37.6228 12.1078 -39.3809 -87.8026 -161.214 138.187 0.0675778 102.471 -430.91 GPRESSURE: 281880 -89.3494 40.3 -90.7333 -84.5639 1.68074 195.624 -19.8789 83.6998 -384.09 PRESSAVG: 281880 4.9553 56.4819 38.1442 -24.0416 -23.7625 19.2478 28.3038 -2.5618 -21.1293 GPRESSAVG: 281880 2.39956 47.5477 39.3283 -20.5682 -20.7855 21.9026 22.4049 9.36319 -23.934 TIMING: 281880 CPU: 894.718, 0.00306881/step Wall: 894.718, 0.00306881/step, 0.185936 hours remaining, 238.652344 MB of memory in use. ENERGY: 281880 4015.7964 20565.5953 14642.1204 218.2386 -202966.2824 2876.5993 108.8199 0.0000 52134.6785 -108404.4340 299.6187 -160539.1125 -108036.7354 299.0960 -184.8336 -157.2528 763985.6152 -13.3122 -14.1066 PRESSURE: 281920 44.5739 159.291 41.7495 39.9771 39.9499 -38.6491 159.277 -53.655 -134.63 GPRESSURE: 281920 159.144 192.863 114.253 75.8702 -2.14155 -74.3996 247.733 68.3611 -131.717 PRESSAVG: 281920 57.0808 69.0137 31.4988 -38.6859 24.5819 91.2862 124.217 56.1827 29.2136 GPRESSAVG: 281920 57.439 70.2774 38.4742 -42.9566 19.0834 86.7943 131.496 61.5529 34.984 TIMING: 281920 CPU: 894.841, 0.00307724/step Wall: 894.841, 0.00307724/step, 0.186412 hours remaining, 238.652344 MB of memory in use. ENERGY: 281920 3983.7943 20583.6078 14692.6084 233.0746 -203128.2420 3027.7507 116.4513 0.0000 52195.8854 -108295.0695 299.9705 -160490.9550 -107931.0741 299.7673 -16.7020 8.4286 764490.4007 36.9588 37.1688 PRESSURE: 281960 -234.725 35.2065 -197.385 -71.9054 167.624 28.4947 -102.992 32.0445 -137.212 GPRESSURE: 281960 -196.352 -63.3458 -216.573 -73.9152 182.136 19.2792 -91.122 12.7719 -113.54 PRESSAVG: 281960 -38.809 90.5272 7.79556 -28.6342 110.852 98.9571 113.922 86.7887 81.3893 GPRESSAVG: 281960 -35.2951 91.4537 -4.83207 -41.2251 111.657 103.72 106.025 73.1464 75.6117 TIMING: 281960 CPU: 894.964, 0.00308234/step Wall: 894.964, 0.00308234/step, 0.186687 hours remaining, 238.652344 MB of memory in use. ENERGY: 281960 4028.0516 20445.7236 14706.9734 251.0702 -203179.3645 3065.6539 109.2807 0.0000 52326.5834 -108246.0276 300.7216 -160572.6110 -107873.9810 299.8339 -68.1042 -42.5852 764834.6933 51.1440 50.6580 PRESSURE: 282000 -30.3027 274.953 -92.4967 190.377 -302.747 95.7557 -40.4348 116.547 -24.6323 GPRESSURE: 282000 -64.9265 199.414 104.345 290.455 -109.127 95.9466 -80.9044 -13.4787 -95.1837 PRESSAVG: 282000 -36.5128 136.608 -5.75064 50.6445 7.12851 55.3058 58.4105 77.6614 0.871108 GPRESSAVG: 282000 -39.9864 139.975 -2.6412 76.6542 13.2972 55.0253 67.259 80.1838 0.373941 TIMING: 282000 CPU: 895.091, 0.00318073/step Wall: 895.091, 0.00318072/step, 0.19261 hours remaining, 238.652344 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: 282000 3986.6167 20522.9980 14658.4181 258.5157 -202982.2063 3136.0729 107.6602 0.0000 51988.2204 -108323.7044 298.7770 -160311.9248 -107962.6818 299.9870 -119.2273 -89.7457 765666.9326 -9.5044 -8.7718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 282000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 282000 WRITING COORDINATES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 282040 -16.35 -36.2747 52.2683 -137.131 -24.0414 138.324 60.163 114.368 -321.786 GPRESSURE: 282040 25.0538 -13.6381 62.5776 -161.007 -115.769 219.542 89.7917 112.843 -205.024 PRESSAVG: 282040 28.05 34.1327 -49.473 -63.879 43.8859 71.9875 -18.3136 74.8334 -63.2745 GPRESSAVG: 282040 23.2789 36.5404 -55.8262 -79.1733 41.7927 76.0786 -17.696 77.3399 -58.2039 TIMING: 282040 CPU: 895.291, 0.00499614/step Wall: 895.291, 0.00499614/step, 0.302489 hours remaining, 238.652344 MB of memory in use. ENERGY: 282040 4000.2106 20770.4084 14625.1779 234.3267 -203097.1828 3142.8509 108.5889 0.0000 52028.1916 -108187.4278 299.0067 -160215.6194 -107838.0754 299.4255 -120.7258 -98.5794 766433.1243 2.8871 2.2892 PRESSURE: 282080 104.677 148.16 8.77016 76.9651 -359.84 171.365 -43.9715 152.866 -32.5803 GPRESSURE: 282080 76.8166 139.362 2.14151 22.7411 -206.459 84.5198 27.258 138.346 -73.1424 PRESSAVG: 282080 45.9574 117.243 -36.2298 29.8276 -73.4117 93.9636 -63.3737 71.6758 -23.4153 GPRESSAVG: 282080 56.7035 115.649 -34.7314 30.0659 -74.3381 89.5446 -55.6659 75.5265 -32.0326 TIMING: 282080 CPU: 895.415, 0.00310458/step Wall: 895.415, 0.00310458/step, 0.18793 hours remaining, 238.652344 MB of memory in use. ENERGY: 282080 3985.8939 20470.8547 14700.9894 237.2005 -203186.3977 3339.6711 107.8422 0.0000 52171.4068 -108172.5392 299.8298 -160343.9461 -107816.1991 299.5792 -95.9144 -67.5948 765909.7425 -16.9566 -16.5557 PRESSURE: 282120 28.5402 71.6421 -107.934 54.3282 232.421 -311.219 -156.955 -263.594 368.264 GPRESSURE: 282120 87.5403 -66.8444 -16.3521 94.0376 235.187 -336.797 -100.784 -126.696 387.361 PRESSAVG: 282120 27.0726 45.9467 5.62622 0.508214 -31.6275 4.72725 -41.0325 18.8136 24.9346 GPRESSAVG: 282120 23.9951 42.1309 11.224 5.9394 -29.8905 6.21947 -45.4578 20.1582 27.2894 TIMING: 282120 CPU: 895.539, 0.0030913/step Wall: 895.539, 0.0030913/step, 0.187092 hours remaining, 238.652344 MB of memory in use. ENERGY: 282120 4072.1556 20641.8528 14677.3775 250.6150 -203288.0507 3324.2338 108.6849 0.0000 52118.8843 -108094.2467 299.5279 -160213.1310 -107744.7119 300.4660 209.7419 236.6959 764514.8283 6.7932 7.1313 PRESSURE: 282160 365.29 -3.8865 -196.206 -5.5516 25.9805 -119.655 -186.591 -128.014 183.149 GPRESSURE: 282160 343.944 -57.7733 -170.437 -85.9763 50.499 -73.7984 -259.876 -125.824 282.732 PRESSAVG: 282160 -17.7631 24.9488 -45.358 24.3463 -24.0383 32.8864 -69.6221 57.9601 -11.6084 GPRESSAVG: 282160 -21.1857 19.9797 -47.6817 33.2044 -23.833 36.9337 -69.0233 45.0277 -9.27002 TIMING: 282160 CPU: 895.662, 0.00308749/step Wall: 895.662, 0.00308749/step, 0.186827 hours remaining, 238.652344 MB of memory in use. ENERGY: 282160 3970.3048 20455.0482 14701.8050 264.9475 -203020.4614 3053.6456 111.8531 0.0000 52237.5695 -108225.2878 300.2100 -160462.8573 -107863.0069 300.1258 191.4734 225.7251 765155.7744 -17.8033 -18.0962 PRESSURE: 282200 157.863 -110.334 103.14 -144.143 664.767 -13.4007 82.8883 -32.3751 194.96 GPRESSURE: 282200 182.979 -35.9152 223.727 -44.2565 645.357 -4.61034 45.8455 -104.836 278.357 PRESSAVG: 282200 9.88049 17.3001 33.1854 -5.2726 -24.8474 -30.9131 27.5678 -55.6999 -22.0312 GPRESSAVG: 282200 8.20458 32.6234 31.2051 -18.6839 -25.3608 -31.2028 23.0947 -44.2829 -18.4399 TIMING: 282200 CPU: 895.787, 0.00311032/step Wall: 895.787, 0.00311032/step, 0.188174 hours remaining, 238.652344 MB of memory in use. ENERGY: 282200 3909.2159 20534.3733 14705.0918 259.5680 -203340.3614 3390.9028 117.4102 0.0000 52160.9487 -108262.8506 299.7697 -160423.7993 -107901.8909 300.3443 339.1967 368.8975 764547.0481 -12.3327 -11.8654 PRESSURE: 282240 -264.161 72.7287 -93.6642 22.9202 -306.195 -317.484 -104.774 -345.564 -92.5648 GPRESSURE: 282240 -210.305 15.9304 -71.3549 79.6059 -265.651 -214.688 -1.19586 -340.22 -111.457 PRESSAVG: 282240 0.441488 -12.8035 56.1752 -56.2951 -49.1977 -60.2883 37.4659 -82.6774 17.7812 GPRESSAVG: 282240 8.71832 -12.061 62.2836 -57.0174 -55.568 -59.8104 38.0827 -86.8488 14.0193 TIMING: 282240 CPU: 895.911, 0.00309952/step Wall: 895.911, 0.00309952/step, 0.187487 hours remaining, 238.652344 MB of memory in use. ENERGY: 282240 3989.4821 20473.1777 14772.2631 235.7974 -203279.9507 3031.8053 119.5690 0.0000 52344.9070 -108312.9491 300.8269 -160657.8561 -107939.5920 299.8645 -220.9736 -195.8043 765391.5248 -10.3250 -10.9435 PRESSURE: 282280 280.581 -252.862 27.2169 -227.247 -333.219 -2.59812 6.12839 3.51082 -267.55 GPRESSURE: 282280 328.312 -275.593 44.1138 -194.105 -330.2 -110.504 106.684 89.3652 -233.408 PRESSAVG: 282280 109.403 -78.5186 40.7469 -84.3849 14.9353 18.1361 24.5109 6.37371 -20.5524 GPRESSAVG: 282280 100.907 -91.4183 26.0348 -74.6147 18.1357 13.4328 31.3743 1.78635 -13.7208 TIMING: 282280 CPU: 896.035, 0.00309618/step Wall: 896.035, 0.00309618/step, 0.18725 hours remaining, 238.652344 MB of memory in use. ENERGY: 282280 4113.4128 20422.3184 14703.0386 264.6284 -203150.5822 2895.4984 110.9123 0.0000 52270.7597 -108370.0134 300.4008 -160640.7731 -108000.1223 300.1786 -106.7294 -78.4317 764850.6739 34.5954 35.1074 PRESSURE: 282320 -346.66 8.66011 158.599 1.45113 -37.3914 44.5769 79.2235 35.9337 -358.949 GPRESSURE: 282320 -332.963 -42.4836 178.924 -54.2687 -43.1273 101.899 41.1498 54.9105 -307.421 PRESSAVG: 282320 10.2699 -16.006 136.438 -3.37796 -80.3682 34.8917 81.5947 35.5952 48.1633 GPRESSAVG: 282320 20.0385 -12.8134 157.29 -9.64369 -81.5846 35.2382 69.8597 36.2368 38.1498 TIMING: 282320 CPU: 896.159, 0.00311287/step Wall: 896.159, 0.00311286/step, 0.188225 hours remaining, 238.652344 MB of memory in use. ENERGY: 282320 4020.3837 20557.4619 14697.4633 240.1296 -202976.8951 2774.8060 113.5825 0.0000 52140.7814 -108432.2867 299.6538 -160573.0681 -108062.4961 299.6986 -247.6670 -227.8368 765545.0066 -7.3117 -7.7987 PRESSURE: 282360 -130.372 129.33 118.001 136.147 -208.619 -22.042 40.6574 -53.893 -413.249 GPRESSURE: 282360 -111.4 140.737 195.629 27.5337 -110.098 5.32408 -95.3533 -80.3769 -460.573 PRESSAVG: 282360 -126.99 49.5895 199.99 43.8489 42.7058 -53.1444 112.01 -73.0064 -111.784 GPRESSAVG: 282360 -127.225 52.878 189.006 43.748 41.011 -55.8247 117.828 -59.8245 -109.818 TIMING: 282360 CPU: 896.283, 0.00309844/step Wall: 896.283, 0.00309843/step, 0.187318 hours remaining, 238.652344 MB of memory in use. ENERGY: 282360 4058.3046 20478.0264 14621.9702 253.4360 -202662.8988 2736.8374 118.8080 0.0000 51980.5573 -108414.9590 298.7330 -160395.5163 -108050.0983 299.0552 -250.7469 -227.3569 765748.4767 -65.3562 -65.3438 PRESSURE: 282400 -261.885 87.3801 80.788 58.5841 -484.985 124.951 70.3932 65.2166 -191.519 GPRESSURE: 282400 -324.95 100.245 56.1738 98.6017 -302.9 132.427 126.512 75.4703 -210.609 PRESSAVG: 282400 73.6095 153.493 54.5071 144.484 -11.5652 119.256 9.1919 80.7162 -87.525 GPRESSAVG: 282400 67.2557 153.375 56.0589 143.935 -11.1298 120.886 6.74151 68.1772 -81.9151 TIMING: 282400 CPU: 896.406, 0.00308419/step Wall: 896.406, 0.00308419/step, 0.186422 hours remaining, 238.652344 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: 282400 4005.1613 20520.9556 14655.6389 250.9125 -202846.0424 2805.8212 106.8291 0.0000 52021.3691 -108479.3547 298.9675 -160500.7237 -108117.0732 298.5059 -312.7965 -279.4861 765831.9307 -8.4936 -8.5964 PRESSURE: 282440 -151.327 164.473 -74.1064 174.961 -218.44 237.303 -17.7529 149.186 -158.122 GPRESSURE: 282440 -111.503 198.46 -57.0311 126.497 -259.648 331.891 -35.6784 16.9898 -86.4883 PRESSAVG: 282440 -61.1926 172.971 26.5397 158.619 0.128953 96.2097 47.4548 20.2492 47.4614 GPRESSAVG: 282440 -57.9381 169.522 28.6836 161.055 1.62762 94.5678 46.2911 21.6944 44.1195 TIMING: 282440 CPU: 896.53, 0.0030953/step Wall: 896.53, 0.0030953/step, 0.187059 hours remaining, 238.652344 MB of memory in use. ENERGY: 282440 4027.1976 20397.5928 14649.7050 246.2878 -203061.9602 2683.6247 111.6626 0.0000 52415.2063 -108530.6834 301.2309 -160945.8896 -108148.6218 299.4809 -175.9629 -152.5467 765294.1756 -4.5341 -4.0637 PRESSURE: 282480 -286.252 -181.307 85.1245 -196.826 -45.8122 -66.2273 206.776 -234.329 -48.1357 GPRESSURE: 282480 -230.42 -66.6622 123.606 -144.054 -44.9728 -1.6319 163.944 -226.071 -12.6752 PRESSAVG: 282480 40.5655 11.2032 -81.4209 10.4714 -94.2354 58.2944 19.2988 -78.3389 80.834 GPRESSAVG: 282480 42.0674 10.2267 -78.6787 12.7117 -96.9506 61.177 16.8711 -75.8802 82.6248 TIMING: 282480 CPU: 896.655, 0.00311819/step Wall: 896.655, 0.00311819/step, 0.188408 hours remaining, 238.652344 MB of memory in use. ENERGY: 282480 4058.4430 20537.2551 14690.6164 245.1544 -203383.3924 3253.7033 119.5312 0.0000 51986.3738 -108492.3152 298.7664 -160478.6889 -108140.2372 299.4832 -126.7332 -96.0226 763836.6089 9.0547 9.2472 PRESSURE: 282520 317.417 141.18 -60.4642 107.273 -152.846 39.0129 10.6572 -139.468 -96.5202 GPRESSURE: 282520 319.598 58.1482 -139.865 2.51322 -173.192 68.3671 -21.9899 -78.1888 2.65846 PRESSAVG: 282520 146.094 -1.62184 -79.8935 -21.1475 -36.8653 57.7968 10.961 -114.993 -39.8962 GPRESSAVG: 282520 145.615 -2.66018 -90.178 -23.4871 -36.1582 63.2466 13.2476 -120.04 -39.0658 TIMING: 282520 CPU: 896.778, 0.00307218/step Wall: 896.778, 0.00307218/step, 0.185594 hours remaining, 238.652344 MB of memory in use. ENERGY: 282520 3999.4316 20535.4345 14664.3056 271.1071 -203603.4217 3354.8174 116.6315 0.0000 52169.1368 -108492.5571 299.8167 -160661.6939 -108130.5094 299.1645 22.6838 49.6880 763396.2873 23.1109 23.4636 PRESSURE: 282560 113.225 115.781 85.9965 41.4165 98.9592 103.708 77.3395 11.5609 248.72 GPRESSURE: 282560 141.316 41.7597 107.734 -40.4378 157.529 66.2292 152.657 48.5532 260.217 PRESSAVG: 282560 58.0448 16.949 -9.02592 -37.8514 -190.615 128.509 35.9401 -17.0715 50.0591 GPRESSAVG: 282560 53.7441 29.9224 0.466128 -44.6678 -182.671 119.807 39.2658 -6.72853 45.2401 TIMING: 282560 CPU: 896.903, 0.00311881/step Wall: 896.903, 0.00311881/step, 0.188376 hours remaining, 238.652344 MB of memory in use. ENERGY: 282560 3996.4067 20346.1210 14665.4337 242.4302 -203108.2759 3056.1247 112.7042 0.0000 52198.3501 -108490.7054 299.9846 -160689.0554 -108125.5386 299.7188 153.6346 186.3541 763838.6934 -27.5035 -27.8957 PRESSURE: 282600 475.186 106.802 145.024 37.7906 177.518 222.747 94.9325 204.021 134.264 GPRESSURE: 282600 530.128 113.233 171.502 182.939 132.548 224.607 40.5872 212.343 203.668 PRESSAVG: 282600 66.3184 83.9894 186.167 7.97061 -88.5187 -1.65376 141.832 -48.5751 -15.9689 GPRESSAVG: 282600 71.3885 76.4261 187.475 14.8935 -90.4679 -7.36343 141.512 -44.9747 -16.7287 TIMING: 282600 CPU: 897.026, 0.00309842/step Wall: 897.026, 0.00309842/step, 0.18711 hours remaining, 238.652344 MB of memory in use. ENERGY: 282600 3934.1774 20578.4016 14678.0922 252.1882 -203193.6629 3016.7533 118.7094 0.0000 51968.4800 -108646.8607 298.6636 -160615.3407 -108286.4963 299.2901 262.3225 288.7812 764031.1101 -12.7230 -11.9360 PRESSURE: 282640 184.296 -1.12217 -42.3235 -25.81 -33.2356 -232.508 -100.564 -151.725 14.0203 GPRESSURE: 282640 196.838 -36.8212 -28.0576 15.7664 23.8282 -269.955 -106.997 -208.826 20.044 PRESSAVG: 282640 58.7077 107.446 101.541 64.8708 8.89408 11.6432 42.5065 44.755 -39.6514 GPRESSAVG: 282640 54.2788 101.064 95.9692 72.8244 6.35017 11.5565 47.9653 38.8788 -34.6656 TIMING: 282640 CPU: 897.15, 0.00309184/step Wall: 897.15, 0.00309184/step, 0.186679 hours remaining, 238.652344 MB of memory in use. ENERGY: 282640 3987.1223 20558.9222 14696.8095 258.3664 -203011.2915 2753.2707 130.2507 0.0000 52100.1137 -108526.4361 299.4201 -160626.5498 -108171.3335 299.4408 55.0270 80.2368 765995.7467 9.3168 8.6545 PRESSURE: 282680 -460.984 190.94 126.11 192.094 -369.017 227.33 144.32 290.398 559.601 GPRESSURE: 282680 -325.517 192.845 162.815 161.295 -350.466 205.92 0.973336 436.036 477.545 PRESSAVG: 282680 92.214 39.7226 25.5955 31.2545 -123.757 51.9113 -0.36586 140.708 35.7404 GPRESSAVG: 282680 100.149 48.3221 24.0093 22.4598 -124.047 58.6008 -10.8468 130.119 31.0857 TIMING: 282680 CPU: 897.274, 0.00310635/step Wall: 897.274, 0.00310635/step, 0.18752 hours remaining, 238.652344 MB of memory in use. ENERGY: 282680 4008.5377 20498.9888 14761.7589 247.5835 -203412.1239 3108.5439 114.7279 0.0000 52022.7648 -108649.2184 298.9755 -160671.9832 -108289.3644 298.7057 -90.1335 -66.1461 765310.8130 1.3990 2.3961 PRESSURE: 282720 293.444 -155.706 24.8214 -139.023 -412.515 -329.994 113.47 -318.78 273.754 GPRESSURE: 282720 260.963 -77.7813 5.6391 -222.969 -362.063 -275.701 12.7711 -285.092 321.045 PRESSAVG: 282720 42.9059 -69.4158 -84.8174 -53.0517 56.3404 -34.0527 -37.9092 -6.21511 43.3228 GPRESSAVG: 282720 39.8227 -62.0802 -83.9965 -61.2956 53.8126 -19.5114 -22.7017 -4.5367 44.7865 TIMING: 282720 CPU: 897.398, 0.00308485/step Wall: 897.398, 0.00308485/step, 0.186188 hours remaining, 238.652344 MB of memory in use. ENERGY: 282720 4065.3759 20411.2232 14677.4470 247.5937 -203176.6159 3127.8880 111.6467 0.0000 51848.0071 -108687.4343 297.9712 -160535.4414 -108324.5709 298.8319 51.5610 73.3152 765205.9958 47.5230 46.1406 PRESSURE: 282760 172.629 33.5497 -218.88 51.9798 -72.6737 93.9232 -136.476 86.7275 -349.711 GPRESSURE: 282760 229.621 -73.8939 -166.654 100.97 -19.2636 107.528 -137.727 24.3798 -357.322 PRESSAVG: 282760 106.355 -64.5999 -40.4645 -46.6521 -129.047 -4.49674 55.6709 -10.0176 51.4714 GPRESSAVG: 282760 102.087 -74.0283 -37.0857 -40.4083 -124.745 -17.9541 43.4083 -5.93714 52.9944 TIMING: 282760 CPU: 897.521, 0.00308446/step Wall: 897.521, 0.00308446/step, 0.18613 hours remaining, 238.652344 MB of memory in use. ENERGY: 282760 4057.6411 20418.9055 14686.7740 226.5910 -203356.8996 3261.9256 112.7934 0.0000 51810.0260 -108782.2429 297.7529 -160592.2689 -108419.7986 298.0369 -83.2517 -48.9882 765523.1765 9.5930 10.1122 PRESSURE: 282800 48.9016 -117.421 -114.221 -144.507 37.9616 2.06881 -69.7108 -30.4977 -39.8243 GPRESSURE: 282800 112.506 -49.347 -122.533 -231.857 74.683 -90.1487 -158.052 11.8276 -74.5212 PRESSAVG: 282800 95.1462 -36.7269 -34.1149 -32.7627 -110.297 -27.5387 33.9443 -36.6351 -19.6327 GPRESSAVG: 282800 99.0661 -48.4227 -34.0156 -23.4237 -113.001 -26.7783 36.4434 -34.2087 -22.2048 TIMING: 282800 CPU: 897.644, 0.00307371/step Wall: 897.644, 0.00307371/step, 0.185447 hours remaining, 238.652344 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: 282800 3977.2721 20656.2827 14671.6672 245.2329 -203486.6307 3229.7378 103.7219 0.0000 51856.4164 -108746.2998 298.0195 -160602.7162 -108392.1006 298.6302 15.6796 37.5559 765029.1020 -11.5943 -12.0465 PRESSURE: 282840 76.9736 244.691 -175.13 220.249 81.3643 107.084 -117.332 48.2384 -77.779 GPRESSURE: 282840 61.5159 147.809 -95.5882 175.174 159.496 148.197 -194.735 15.8081 -43.9672 PRESSAVG: 282840 2.45503 66.6263 -40.1951 23.943 97.1125 -91.7999 7.90168 -144.088 -25.816 GPRESSAVG: 282840 -2.73332 64.4457 -39.8266 11.4608 101.846 -86.6856 14.1792 -155.038 -24.7107 TIMING: 282840 CPU: 897.768, 0.00309618/step Wall: 897.768, 0.00309618/step, 0.186768 hours remaining, 238.652344 MB of memory in use. ENERGY: 282840 3934.0422 20429.6068 14565.9749 254.3930 -203732.5648 3350.0900 112.4965 0.0000 52295.8187 -108790.1427 300.5448 -161085.9614 -108419.1189 298.6960 26.8529 59.0150 763532.0859 24.5839 24.8005 PRESSURE: 282880 -172.673 -7.31583 -146.378 -70.9697 -335.445 -12.4672 -43.2533 -40.4278 -131.236 GPRESSURE: 282880 -158.473 57.1533 -156.664 -73.1701 -309.161 -8.37533 -108.861 -144.242 -107.995 PRESSAVG: 282880 73.9063 68.9402 -112.773 24.5069 -42.8746 -102.19 -39.9633 -139.816 26.9067 GPRESSAVG: 282880 78.4797 76.3975 -115.389 31.2012 -45.6574 -103.766 -51.3229 -136.334 22.5259 TIMING: 282880 CPU: 897.891, 0.00308379/step Wall: 897.891, 0.00308379/step, 0.185987 hours remaining, 238.652344 MB of memory in use. ENERGY: 282880 3990.5218 20507.7445 14766.0479 238.0592 -203453.3362 3105.1495 118.4270 0.0000 51888.7148 -108838.6715 298.2052 -160727.3863 -108477.3178 299.2079 -213.1178 -191.8764 765269.4610 19.3128 18.4494 PRESSURE: 282920 -25.4066 164.893 91.3075 91.1774 -412.313 43.9655 192.338 -30.5132 9.44686 GPRESSURE: 282920 20.4177 125.991 58.9522 122.083 -349.283 59.6162 194.981 63.1346 -9.67345 PRESSAVG: 282920 -7.6624 127.915 -149.607 59.8547 -61.6505 82.2219 -35.5336 21.5023 -57.815 GPRESSAVG: 282920 -5.14169 134.47 -143.056 63.2195 -68.4194 74.0772 -26.5333 25.819 -52.485 TIMING: 282920 CPU: 898.015, 0.00309399/step Wall: 898.015, 0.00309399/step, 0.186567 hours remaining, 238.652344 MB of memory in use. ENERGY: 282920 4033.5106 20382.9585 14658.8558 234.2500 -203227.5336 2947.1987 115.5482 0.0000 52038.9898 -108816.2219 299.0688 -160855.2117 -108458.2750 298.4167 -142.7576 -112.8461 764957.6906 -42.3760 -42.0154 PRESSURE: 282960 131.511 354.336 107.111 321.063 330.311 -16.5102 155.131 -53.0764 222.212 GPRESSURE: 282960 173.388 348.488 -18.9949 302.335 307.049 58.9946 155.442 -141.99 276.943 PRESSAVG: 282960 4.78769 73.2352 30.3686 21.1131 19.6282 -10.1974 101.894 -77.4437 35.4349 GPRESSAVG: 282960 -0.115134 68.0483 21.972 13.456 25.7474 -6.72553 97.6366 -85.5152 34.906 TIMING: 282960 CPU: 898.139, 0.00309073/step Wall: 898.139, 0.00309073/step, 0.186337 hours remaining, 238.652344 MB of memory in use. ENERGY: 282960 3984.6224 20372.8746 14691.4826 238.0432 -203535.8355 3295.8173 120.8325 0.0000 52007.6199 -108824.5429 298.8885 -160832.1628 -108462.1137 298.5413 228.0113 252.4599 763918.6327 19.9502 20.1794 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 283000 WRITING COORDINATES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 283000 504.287 23.1107 -5.47179 2.06703 541.515 -145.63 -0.374577 -142.557 -72.8413 GPRESSURE: 283000 548.625 -29.7747 23.1936 -62.8348 516.679 -157.878 -2.35106 -40.7353 -23.9648 PRESSAVG: 283000 24.8954 97.0671 -53.5976 65.9228 62.022 -59.3268 -20.6186 -80.013 39.5334 GPRESSAVG: 283000 22.9194 106.198 -47.8241 73.3899 61.4576 -56.7259 -19.9951 -72.5511 39.8048 TIMING: 283000 CPU: 898.318, 0.00449152/step Wall: 898.318, 0.00449152/step, 0.270739 hours remaining, 238.777344 MB of memory in use. ENERGY: 283000 3899.0288 20546.9792 14625.3688 253.1754 -203710.1489 3454.5803 111.8406 0.0000 52046.0223 -108773.1535 299.1092 -160819.1759 -108410.0076 298.5931 324.3201 347.1131 763218.2467 42.1503 41.3939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 283000 PRESSURE: 283040 -98.0991 -145.759 -19.2862 -90.0589 -382.411 13.4714 -39.2267 46.0218 -297.041 GPRESSURE: 283040 -38.057 -50.4809 120.17 53.0131 -347.221 -27.7675 -37.0248 110.768 -311.153 PRESSAVG: 283040 19.2079 32.9748 20.5222 52.0874 118.353 1.2674 1.36871 14.4316 6.68929 GPRESSAVG: 283040 22.0818 25.9263 13.9689 41.6086 118.255 -3.36172 0.203043 10.9875 4.26905 TIMING: 283040 CPU: 898.455, 0.00342414/step Wall: 898.455, 0.00342414/step, 0.206361 hours remaining, 238.777344 MB of memory in use. ENERGY: 283040 4013.9032 20480.8212 14746.1873 271.1676 -203391.1641 2976.7113 106.3315 0.0000 52109.7697 -108686.2724 299.4756 -160796.0421 -108319.4985 298.6733 -259.1835 -232.1438 764799.3286 48.0834 48.2021 PRESSURE: 283080 -119.797 267.412 -71.892 333.043 -115.548 329.429 -71.0288 391.221 317.829 GPRESSURE: 283080 -77.0228 312.174 -19.7503 241.909 -82.6096 255.617 -163.156 309.535 295.224 PRESSAVG: 283080 129.045 40.9678 -68.9226 110.234 -23.9486 -49.0118 -65.9684 -2.78695 3.81359 GPRESSAVG: 283080 126.931 35.4643 -65.0602 124.347 -21.3198 -42.1217 -65.5115 5.4029 3.15891 TIMING: 283080 CPU: 898.58, 0.00310685/step Wall: 898.58, 0.00310685/step, 0.187205 hours remaining, 238.777344 MB of memory in use. ENERGY: 283080 3918.9963 20490.2405 14656.7647 229.2814 -203571.4502 3131.6347 108.5074 0.0000 52139.3877 -108896.6374 299.6458 -161036.0250 -108534.1900 298.3464 27.4947 45.1974 765116.9575 36.3035 36.2568 PRESSURE: 283120 -149.4 -34.5049 -6.23112 -32.4766 219.238 -21.2623 18.4533 54.4423 -10.2721 GPRESSURE: 283120 -57.6189 -111.797 -117.965 -36.6529 306.167 -81.181 216.158 220.502 -97.1258 PRESSAVG: 283120 3.03044 26.0379 4.34199 59.9214 44.3352 -17.4607 8.91942 59.5648 -18.1065 GPRESSAVG: 283120 1.22543 31.3832 -4.49717 40.3103 41.7541 -21.7606 12.9379 57.7082 -13.5379 TIMING: 283120 CPU: 898.704, 0.00311552/step Wall: 898.704, 0.00311552/step, 0.187693 hours remaining, 238.777344 MB of memory in use. ENERGY: 283120 3962.5259 20530.9379 14643.9027 263.3558 -203996.7599 3598.0547 117.7762 0.0000 51932.7950 -108947.4117 298.4585 -160880.2066 -108585.8280 297.9304 19.8555 50.4741 764917.0438 9.7530 9.8139 PRESSURE: 283160 477.64 -111.538 -16.2248 -147.184 267.516 -475.126 11.9021 -397.133 308.32 GPRESSURE: 283160 512.37 -101.052 -47.2058 -125.039 255.039 -450.009 44.5799 -309.172 351.614 PRESSAVG: 283160 31.3091 -15.6171 -38.7864 -35.9673 57.8849 -176.362 -0.0906226 -97.3898 -24.1179 GPRESSAVG: 283160 32.5972 -6.58805 -32.3766 -32.5971 56.9505 -174.654 7.92803 -88.8614 -26.1687 TIMING: 283160 CPU: 898.828, 0.00309518/step Wall: 898.828, 0.00309518/step, 0.186433 hours remaining, 238.777344 MB of memory in use. ENERGY: 283160 3969.7235 20521.7536 14721.0757 251.4465 -203994.9694 3567.9974 122.5262 0.0000 51987.6087 -108852.8379 298.7735 -160840.4466 -108491.6958 298.8545 351.1587 373.0077 764995.7261 21.6920 21.1263 PRESSURE: 283200 59.5577 52.7876 -38.884 -20.5915 116.545 -38.0964 -2.51303 -17.3213 -59.2268 GPRESSURE: 283200 78.0973 81.7473 -34.258 -114.122 95.2675 -146.177 -100.839 -67.5997 27.7338 PRESSAVG: 283200 -1.95495 26.3907 17.0159 -27.587 81.4174 -151.117 54.4716 -95.9742 -24.3873 GPRESSAVG: 283200 -2.51017 14.9034 18.7113 -26.6238 84.4159 -148.42 41.748 -103.388 -26.8184 TIMING: 283200 CPU: 898.952, 0.00308666/step Wall: 898.952, 0.00308666/step, 0.185885 hours remaining, 238.777344 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: 283200 3926.1201 20548.9512 14687.1085 250.3953 -203768.8191 3273.1888 108.6254 0.0000 52151.2947 -108823.1352 299.7142 -160974.4298 -108457.1765 299.3821 38.9587 67.0329 764056.6748 18.3584 18.3624 PRESSURE: 283240 55.1275 169.177 87.3691 120.565 -129.049 -38.0419 55.471 -50.2843 -17.7017 GPRESSURE: 283240 100.656 287.997 82.6029 117.637 -120.082 -32.1548 -50.0022 -3.981 7.1946 PRESSAVG: 283240 10.7368 109.706 -1.42285 46.9147 119.214 -65.461 -1.29786 -70.3662 59.0398 GPRESSAVG: 283240 13.2667 112.995 4.31545 50.0217 113.475 -68.0731 -13.534 -70.0928 61.7703 TIMING: 283240 CPU: 899.076, 0.00312382/step Wall: 899.076, 0.00312382/step, 0.188089 hours remaining, 238.777344 MB of memory in use. ENERGY: 283240 4005.4356 20321.9256 14650.2786 256.8562 -203374.8028 3206.7467 118.5810 0.0000 51921.0041 -108893.9750 298.3907 -160814.9791 -108533.6627 298.5614 -30.5412 -4.0770 764620.4412 62.9969 62.8372 PRESSURE: 283280 -26.4718 -35.1606 60.8632 -64.1973 -420.179 155.086 -3.71386 137.392 -54.9966 GPRESSURE: 283280 -35.7257 -59.074 10.6392 -56.2765 -309.085 123.228 61.3949 109.224 -88.9232 PRESSAVG: 283280 24.4928 136.497 13.5937 98.1053 -125.714 48.1367 -38.6198 33.5994 -24.3012 GPRESSAVG: 283280 18.3549 135.726 10.755 98.0304 -125.314 49.1706 -20.2563 28.5733 -20.2054 TIMING: 283280 CPU: 899.201, 0.00310581/step Wall: 899.201, 0.00310581/step, 0.18697 hours remaining, 238.777344 MB of memory in use. ENERGY: 283280 3970.8180 20368.0301 14616.6674 238.9678 -203404.9000 3009.2738 133.5649 0.0000 52197.0315 -108870.5465 299.9771 -161067.5780 -108500.5090 298.1195 -167.2160 -144.5780 765756.3796 -41.8407 -42.3880 PRESSURE: 283320 26.5822 -58.3757 -95.4836 -76.7652 169.752 23.2585 -71.5367 -76.9527 152.609 GPRESSURE: 283320 142.605 -140.428 -128.349 10.7358 143.995 47.1253 -8.23438 -52.7743 139.455 PRESSAVG: 283320 27.7081 -16.2893 45.4466 -40.929 -63.0394 48.7424 28.0981 -8.85702 28.1502 GPRESSAVG: 283320 28.5771 -16.1389 44.6884 -43.47 -62.3079 45.0464 16.4522 -5.61678 27.2566 TIMING: 283320 CPU: 899.325, 0.00311146/step Wall: 899.325, 0.00311146/step, 0.187275 hours remaining, 238.777344 MB of memory in use. ENERGY: 283320 3933.3812 20680.4442 14675.3436 238.5519 -203502.6279 3320.1913 117.4875 0.0000 51670.3313 -108866.8968 296.9501 -160537.2281 -108506.9725 298.1365 116.3144 142.0180 764597.9263 -2.3937 -2.1581 PRESSURE: 283360 -209.607 -145.939 -210.146 -149.318 -186.296 85.3005 -112.954 -103.938 -3.11742 GPRESSURE: 283360 -160.171 -260.787 -280.658 -94.5993 -177.167 9.83303 -87.5788 -78.0605 0.091886 PRESSAVG: 283360 84.7921 -80.5196 -116.91 -87.9476 -15.1065 95.8707 -51.2878 -47.5137 31.5936 GPRESSAVG: 283360 86.0064 -81.7474 -120.312 -87.1743 -11.0699 96.5986 -40.7835 -45.9578 27.3598 TIMING: 283360 CPU: 899.45, 0.00312565/step Wall: 899.45, 0.00312565/step, 0.188095 hours remaining, 238.777344 MB of memory in use. ENERGY: 283360 3880.7605 20664.3353 14729.4152 278.6456 -203083.7970 2794.9683 114.2800 0.0000 51681.8733 -108939.5187 297.0164 -160621.3920 -108576.7304 297.8290 -133.0068 -112.4152 766160.0281 33.7597 34.0988 PRESSURE: 283400 -335.475 -45.9201 -23.487 -31.0417 -104.711 175.516 39.3193 -47.0232 -284.787 GPRESSURE: 283400 -377.93 -29.5896 12.2959 -57.9742 -15.905 218.096 95.5114 2.74388 -242.652 PRESSAVG: 283400 -152.668 -72.5254 -60.5962 -62.819 103.449 177.53 19.7214 -31.9413 112.238 GPRESSAVG: 283400 -152.514 -68.5488 -51.91 -58.2425 98.5743 183.132 8.72345 -29.0572 115.941 TIMING: 283400 CPU: 899.574, 0.0031016/step Wall: 899.574, 0.00310161/step, 0.186613 hours remaining, 238.980469 MB of memory in use. ENERGY: 283400 4003.1143 20420.4407 14644.4406 256.1130 -203458.4559 3204.8773 113.8021 0.0000 51791.5812 -109024.0867 297.6469 -160815.6678 -108659.9728 297.5236 -241.6578 -212.1621 766229.4221 21.0060 20.6672 PRESSURE: 283440 -286.008 -22.5188 38.0607 -48.3437 -67.5516 -82.093 108.817 -259.711 141.953 GPRESSURE: 283440 -240.732 -81.0222 -22.9665 -55.7156 -69.6958 -75.5632 77.4353 -112.741 160.113 PRESSAVG: 283440 -120.131 -80.1165 3.36069 -81.5774 -4.70423 92.8898 67.9393 -119.555 -7.5711 GPRESSAVG: 283440 -119.905 -75.993 -7.41484 -86.3589 -5.52747 92.9231 74.3653 -119.703 -6.86186 TIMING: 283440 CPU: 899.698, 0.00308755/step Wall: 899.698, 0.00308755/step, 0.185733 hours remaining, 238.980469 MB of memory in use. ENERGY: 283440 4040.4663 20422.0619 14754.5565 257.5544 -203557.5170 3112.9160 114.3585 0.0000 51804.7179 -109050.8856 297.7224 -160855.6035 -108695.3263 297.4176 -70.5355 -50.1050 765744.8162 -44.1354 -44.0982 PRESSURE: 283480 -249.059 42.7464 -111.498 5.75729 -132.486 54.5726 -39.459 -33.9645 120.781 GPRESSURE: 283480 -40.8653 66.8538 -109.666 91.9122 -147.799 14.144 -37.4974 -85.2237 3.92392 PRESSAVG: 283480 -41.7379 -109.626 -52.8852 -144.016 80.5624 71.6839 18.3558 -47.6619 19.7529 GPRESSAVG: 283480 -41.3408 -114.844 -53.6443 -149.261 78.3158 64.7332 18.858 -52.6595 21.1378 TIMING: 283480 CPU: 899.821, 0.00307762/step Wall: 899.821, 0.00307762/step, 0.185102 hours remaining, 238.980469 MB of memory in use. ENERGY: 283480 4016.7503 20542.0805 14687.2277 235.7001 -203653.1914 3113.4824 104.7148 0.0000 51908.8642 -109044.3714 298.3210 -160953.2356 -108682.9837 297.2936 -86.9216 -61.5801 764306.7313 19.5258 19.3709 PRESSURE: 283520 52.2284 39.3058 102.711 43.8375 -23.7244 -89.643 66.9654 -139.265 553.224 GPRESSURE: 283520 83.5359 21.6699 131.535 141.649 109.886 -30.8616 79.8711 -40.3281 464.835 PRESSAVG: 283520 -12.7703 -110.077 -14.6516 -129.463 68.7423 72.1285 13.9702 3.65252 28.9289 GPRESSAVG: 283520 -11.4327 -110.365 -0.331001 -115.003 72.3206 71.0376 19.735 10.1851 24.7061 TIMING: 283520 CPU: 899.945, 0.00309469/step Wall: 899.945, 0.00309469/step, 0.186094 hours remaining, 238.980469 MB of memory in use. ENERGY: 283520 3902.5505 20409.9157 14648.8224 247.7487 -203288.3397 3036.0379 118.2927 0.0000 51817.2661 -109107.7056 297.7945 -160924.9717 -108744.3674 297.8040 193.9095 219.4189 764341.5078 28.3003 28.5313 PRESSURE: 283560 -295.334 23.9865 103.11 27.0789 -417.65 343.66 31.0931 274.942 -42.6452 GPRESSURE: 283560 -231.709 7.28068 119.008 -15.4822 -460.113 369.869 86.4964 278.273 19.9951 PRESSAVG: 283560 3.15809 -75.5417 95.7497 -63.2638 -60.7506 22.9887 19.1061 -20.2287 22.308 GPRESSAVG: 283560 -0.259506 -71.4218 86.2116 -70.1288 -60.1178 23.2883 19.0885 -18.7637 24.1068 TIMING: 283560 CPU: 900.068, 0.00308767/step Wall: 900.068, 0.00308767/step, 0.185637 hours remaining, 238.980469 MB of memory in use. ENERGY: 283560 3939.8972 20369.3063 14722.4979 259.4673 -202992.8467 2777.3603 120.4362 0.0000 51703.4229 -109100.4586 297.1403 -160803.8815 -108743.3281 297.7871 -251.8762 -223.9421 764748.8823 -11.7615 -12.0902 PRESSURE: 283600 -124.379 25.2025 -245.238 17.118 -115.002 -43.1262 -272.288 -148.535 -12.8276 GPRESSURE: 283600 -47.3936 -26.3871 -256.666 50.0716 -85.6829 -27.377 -325.206 -87.1095 -39.7779 PRESSAVG: 283600 94.975 -5.33778 -27.9426 -15.3325 -113.517 63.838 -73.4662 -34.177 -14.2905 GPRESSAVG: 283600 103.108 -7.5456 -32.2282 -17.4963 -126.96 69.4937 -78.4945 -41.735 -8.21063 TIMING: 283600 CPU: 900.191, 0.00307576/step Wall: 900.191, 0.00307576/step, 0.184888 hours remaining, 238.980469 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: 283600 3992.5070 20356.6955 14712.0174 252.2460 -203574.7735 3251.4582 117.0608 0.0000 51815.3018 -109077.4868 297.7833 -160892.7886 -108723.5294 297.3883 -84.0697 -57.6181 763117.3954 -10.9441 -10.6872 PRESSURE: 283640 -97.4465 -24.4852 42.7173 -40.5261 -208.823 299.299 49.8487 276.848 -12.2017 GPRESSURE: 283640 -46.1256 -37.2036 176.282 -1.45621 -128.386 216.287 47.5995 286.242 -74.8792 PRESSAVG: 283640 143.988 22.1003 -40.7319 11.3654 -39.8459 24.1465 -41.9644 -33.1689 -41.9565 GPRESSAVG: 283640 131.969 21.6975 -26.5063 16.2824 -26.1504 16.2526 -47.2651 -33.277 -43.5467 TIMING: 283640 CPU: 900.315, 0.00308903/step Wall: 900.315, 0.00308903/step, 0.185651 hours remaining, 238.980469 MB of memory in use. ENERGY: 283640 3948.1737 20452.4683 14683.4199 246.7297 -203295.1001 2948.9399 113.4326 0.0000 51829.6386 -109072.2975 297.8656 -160901.9361 -108714.1401 297.7064 -106.1569 -83.1304 763413.2687 20.7286 20.7572 PRESSURE: 283680 54.6064 0.2553 136.823 -69.4209 -10.6253 -48.7002 165.287 -44.3849 303.92 GPRESSURE: 283680 70.5956 104.158 92.2176 -14.357 80.4646 -14.441 173.572 18.0572 295.561 PRESSAVG: 283680 48.8114 -1.94957 16.4821 -38.4367 -46.829 -6.67239 39.3531 -23.3354 1.07987 GPRESSAVG: 283680 52.1519 5.29427 6.43924 -42.1837 -50.3155 1.05796 43.4728 -23.3462 2.59295 TIMING: 283680 CPU: 900.438, 0.00308166/step Wall: 900.438, 0.00308165/step, 0.185173 hours remaining, 238.980469 MB of memory in use. ENERGY: 283680 3937.0547 20332.2015 14721.6662 256.9893 -203283.6745 3120.1538 107.0387 0.0000 51827.3094 -108981.2608 297.8523 -160808.5702 -108620.6208 297.4487 115.9669 148.8736 764485.7851 1.0207 1.4764 PRESSURE: 283720 11.0978 -14.496 -66.5002 -92.8334 84.4125 -185.992 -57.4411 -187.336 -228.088 GPRESSURE: 283720 35.8115 -38.4939 36.8493 -85.7257 82.5984 -272.014 -79.0841 -230.932 -156.584 PRESSAVG: 283720 -56.5654 51.2319 30.1529 -31.6125 -28.8961 -155.138 48.9469 -159.522 -2.53391 GPRESSAVG: 283720 -58.2942 39.1288 36.2725 -31.5533 -24.8038 -159.258 56.835 -156.459 -6.17875 TIMING: 283720 CPU: 900.562, 0.00310437/step Wall: 900.562, 0.00310437/step, 0.186503 hours remaining, 238.980469 MB of memory in use. ENERGY: 283720 3992.0689 20473.2078 14682.9257 263.8502 -203421.9898 2996.9466 106.8186 0.0000 51891.5339 -109014.6382 298.2214 -160906.1721 -108657.5931 297.5299 -44.1927 -12.7248 764663.5881 -29.3318 -29.7589 PRESSURE: 283760 132.263 -51.2042 -37.5803 -83.7903 2.05249 144.241 -10.3448 189.15 40.8362 GPRESSURE: 283760 164.878 -72.972 -5.63027 27.9876 76.2357 101.842 -114.545 212.549 3.79183 PRESSAVG: 283760 31.7546 36.2431 -39.0718 -19.3904 -34.09 -26.2506 -16.8018 0.928376 3.60273 GPRESSAVG: 283760 34.7138 29.4656 -48.4334 -21.9925 -41.5068 -27.7924 -17.9409 -1.71216 7.50157 TIMING: 283760 CPU: 900.686, 0.00310174/step Wall: 900.686, 0.00310174/step, 0.186311 hours remaining, 238.980469 MB of memory in use. ENERGY: 283760 3847.2376 20448.1562 14726.4753 257.1035 -202965.0982 3002.6665 109.6344 0.0000 51680.3223 -108893.5023 297.0075 -160573.8246 -108532.3847 297.7410 58.3838 81.6352 766398.6418 0.4225 0.2362 PRESSURE: 283800 21.5724 167.153 -44.0278 124.873 -113.814 -34.6962 32.0979 15.263 93.1009 GPRESSURE: 283800 77.196 107.024 -130.689 57.9175 -19.6802 -11.5683 73.8026 28.1724 13.9372 PRESSAVG: 283800 19.441 -2.40332 -95.9867 -33.7269 -56.8113 18.944 -44.4262 57.853 -14.6067 GPRESSAVG: 283800 14.508 0.416905 -86.84 -29.3371 -48.9358 22.2347 -51.021 60.475 -15.8319 TIMING: 283800 CPU: 900.809, 0.00306846/step Wall: 900.809, 0.00306846/step, 0.184278 hours remaining, 238.980469 MB of memory in use. ENERGY: 283800 4025.1336 20514.2125 14624.8948 228.1233 -203221.8435 3126.0523 113.9587 0.0000 51795.9962 -108793.4721 297.6723 -160589.4684 -108437.2685 298.0185 0.2866 23.8177 766698.8561 -17.3256 -16.7532 PRESSURE: 283840 -405.177 -47.2908 51.7032 -64.0721 -98.0533 185.035 72.0898 195.469 396.823 GPRESSURE: 283840 -319.377 -84.958 -58.9441 -101.213 -51.5819 138.032 164.146 205.543 339.381 PRESSAVG: 283840 72.2561 13.9395 40.2529 -22.206 -22.175 28.7446 96.9634 61.7751 -5.72104 GPRESSAVG: 283840 82.5289 18.1221 33.3589 -25.7172 -27.7686 34.3919 99.9277 59.9673 -10.0395 TIMING: 283840 CPU: 900.934, 0.003117/step Wall: 900.934, 0.003117/step, 0.187158 hours remaining, 238.980469 MB of memory in use. ENERGY: 283840 3919.7421 20661.3999 14660.7940 228.4647 -203628.2124 3276.1137 109.2607 0.0000 51991.2533 -108781.1840 298.7944 -160772.4373 -108410.4743 298.7226 -35.4690 -10.5259 766701.0472 14.7867 14.9070 PRESSURE: 283880 322.419 135.565 -143.191 200.967 -8.21827 33.9865 -199.512 93.9001 -114.912 GPRESSURE: 283880 319.117 180.977 -8.8642 253.747 23.7043 -20.0539 -204.066 127.195 -65.359 PRESSAVG: 283880 184.194 -73.7564 95.3274 -43.0942 -95.8097 4.44327 71.0621 38.8407 19.9588 GPRESSAVG: 283880 173.756 -77.6939 99.8113 -29.8735 -91.0952 -12.4143 68.2973 53.24 26.2025 TIMING: 283880 CPU: 901.058, 0.00309818/step Wall: 901.058, 0.00309818/step, 0.185994 hours remaining, 238.980469 MB of memory in use. ENERGY: 283880 3986.4217 20483.3348 14680.4138 228.0299 -203566.7879 3322.4005 117.5975 0.0000 52002.5298 -108746.0599 298.8593 -160748.5898 -108386.2346 297.9846 66.4295 92.4875 765784.8747 36.1144 36.2877 PRESSURE: 283920 77.9183 -190.2 202.01 -125.746 -103.36 80.528 116.672 146.791 -96.3127 GPRESSURE: 283920 207.572 -215.842 231.858 -165.941 -131.791 65.2943 67.2687 127.667 -114.161 PRESSAVG: 283920 -43.0604 -77.2973 190.469 -5.47711 -31.8626 104.886 118.575 175.833 -48.7669 GPRESSAVG: 283920 -35.306 -74.7434 182.835 -1.33643 -42.4606 118.6 118.93 163.918 -46.4692 TIMING: 283920 CPU: 901.182, 0.00309965/step Wall: 901.182, 0.00309966/step, 0.186048 hours remaining, 238.980469 MB of memory in use. ENERGY: 283920 4058.8545 20491.7055 14662.9297 241.7346 -203227.3817 3025.5885 118.5599 0.0000 51917.0747 -108710.9343 298.3681 -160628.0090 -108343.1686 298.4384 -40.5846 -12.7933 766545.9506 -41.2299 -41.4119 PRESSURE: 283960 -128.2 -111.7 94.0624 -64.7113 270.767 46.4679 25.1304 32.1036 -283.952 GPRESSURE: 283960 -171.203 -66.0566 73.5097 -50.2076 313.203 -39.0105 106.391 38.6248 -207.45 PRESSAVG: 283960 -1.76946 -137.051 195.579 -87.2795 -39.3496 90.0269 126.753 117.219 49.2768 GPRESSAVG: 283960 -2.87269 -133.528 201.368 -98.5548 -25.6921 86.3048 135.13 114.797 37.5608 TIMING: 283960 CPU: 901.304, 0.00307044/step Wall: 901.304, 0.00307044/step, 0.18426 hours remaining, 238.980469 MB of memory in use. ENERGY: 283960 4012.5315 20562.5728 14708.3424 257.6900 -203340.7331 3259.4195 117.3663 0.0000 51787.3129 -108635.4976 297.6224 -160422.8106 -108275.1094 298.8710 -47.1282 -21.8167 766506.6778 2.7192 2.9987 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: 284000 -206.147 -310.082 174.201 -322.635 -411.339 -61.4741 82.8712 -127.818 -34.5222 GPRESSURE: 284000 -126.425 -279.916 140.436 -417.457 -370.32 -47.4198 82.4469 -1.11686 -93.7282 PRESSAVG: 284000 145.436 -54.4439 85.3221 -35.9007 -48.2593 124.51 6.4358 76.8395 50.735 GPRESSAVG: 284000 141.047 -57.8579 85.6134 -36.6309 -52.069 124.462 4.1997 87.0194 57.1277 TIMING: 284000 CPU: 901.462, 0.00394594/step Wall: 901.462, 0.00394594/step, 0.236756 hours remaining, 238.980469 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: 284000 4033.6061 20639.7077 14730.8467 230.4406 -203369.9515 3094.3455 115.3664 0.0000 51927.8783 -108597.7602 298.4302 -160525.6385 -108231.9502 298.6695 -217.3360 -196.8245 766274.6982 49.3041 48.7019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 284000 PRESSURE: 284040 237.077 -55.504 118.328 -96.2495 -328.336 129.487 -6.31851 -3.9139 -131.184 GPRESSURE: 284040 217.375 -70.7459 138.213 -136.397 -299.404 144.214 -44.7426 64.4385 -49.4003 PRESSAVG: 284040 2.46725 -95.3771 73.7161 -122.754 -29.2631 167.718 -40.2648 59.2884 -9.3194 GPRESSAVG: 284040 6.77977 -98.9419 72.0494 -134.723 -33.8799 169.874 -50.3581 53.1824 -9.12497 TIMING: 284040 CPU: 901.602, 0.00349905/step Wall: 901.602, 0.00349905/step, 0.209904 hours remaining, 238.980469 MB of memory in use. ENERGY: 284040 3938.5843 20525.7863 14730.1037 233.6696 -203197.5760 3258.7117 116.7598 0.0000 51811.3492 -108582.6114 297.7605 -160393.9607 -108222.2464 298.1991 -74.1474 -43.8098 766856.9398 -12.0384 -12.0750 PRESSURE: 284080 -52.9741 69.8778 294.561 63.3672 -316.976 317.311 159.265 268.745 -63.3817 GPRESSURE: 284080 49.9664 48.7914 251.684 44.2194 -310.295 255.743 86.574 129.916 -104.734 PRESSAVG: 284080 70.1321 -0.294857 211.411 -35.52 -40.9628 156.331 81.3541 70.0455 -53.2922 GPRESSAVG: 284080 72.1087 2.2524 214.708 -18.0904 -37.8841 147.729 81.3516 67.5628 -58.1324 TIMING: 284080 CPU: 901.725, 0.00306989/step Wall: 901.725, 0.00306989/step, 0.184125 hours remaining, 238.980469 MB of memory in use. ENERGY: 284080 4029.5983 20661.5514 14675.7715 235.8720 -203359.7480 3208.1889 117.8463 0.0000 51839.0866 -108591.8330 297.9199 -160430.9195 -108235.1529 298.4069 -144.4438 -121.6875 766127.5855 -8.0409 -7.9692 PRESSURE: 284120 -28.1944 -117.561 166.726 -101.545 212.675 -151.201 77.561 -162.899 -202.777 GPRESSURE: 284120 -1.91906 -226.196 165.738 -112.595 257.318 -84.1685 36.8931 -108.298 -202.927 PRESSAVG: 284120 -151.429 -28.1479 202.351 -20.554 169.886 111.283 76.6852 79.4336 35.1186 GPRESSAVG: 284120 -152.301 -30.7837 205.174 -32.6218 167.585 118.562 86.3303 86.0279 37.2225 TIMING: 284120 CPU: 901.848, 0.00307786/step Wall: 901.848, 0.00307786/step, 0.184569 hours remaining, 238.980469 MB of memory in use. ENERGY: 284120 4014.8922 20719.8026 14694.2855 253.7690 -203181.6879 3070.9002 109.9434 0.0000 51917.0756 -108401.0195 298.3681 -160318.0950 -108040.6750 298.6039 -6.0987 17.4906 766998.0462 17.8585 17.5023 PRESSURE: 284160 -302.843 -0.705769 34.7252 15.9448 -259.859 138.272 15.7985 164.766 -256.346 GPRESSURE: 284160 -263.771 67.8537 -10.0296 45.6627 -248.39 147.914 -54.415 32.4916 -251.551 PRESSAVG: 284160 -70.6679 54.5505 127.135 70.763 137.303 20.5935 74.0047 33.4685 -61.6468 GPRESSAVG: 284160 -71.8192 62.1003 119.828 77.9928 138.424 18.6404 69.8414 20.8058 -61.2129 TIMING: 284160 CPU: 901.972, 0.00309148/step Wall: 901.972, 0.00309149/step, 0.185352 hours remaining, 238.980469 MB of memory in use. ENERGY: 284160 3999.6962 20698.9564 14802.0669 248.1524 -203030.4811 2817.5312 110.4746 0.0000 51965.9318 -108387.6717 298.6489 -160353.6034 -108024.2366 299.0707 -273.0160 -254.5704 767056.1987 1.6629 1.7973 PRESSURE: 284200 208.019 -146.165 49.0149 -146.779 -167.772 -175.334 75.1084 -106.813 66.2549 GPRESSURE: 284200 251.026 -114.728 80.4668 -201.848 -163.472 -198.695 52.8686 -137.865 97.1605 PRESSAVG: 284200 0.978232 -97.6134 -1.83201 -91.7593 61.8886 44.9678 2.67348 102.291 -0.352701 GPRESSAVG: 284200 -1.44751 -100.078 0.341999 -93.1023 60.3716 52.9825 4.50282 108.077 1.71466 TIMING: 284200 CPU: 902.097, 0.00311976/step Wall: 902.097, 0.00311976/step, 0.187012 hours remaining, 238.980469 MB of memory in use. ENERGY: 284200 4002.2552 20400.0555 14705.6688 252.8608 -203019.7217 3066.3201 109.7384 0.0000 52109.1960 -108373.6269 299.4723 -160482.8229 -108004.7392 299.9587 35.5006 61.5717 766585.5175 20.8380 20.2129 PRESSURE: 284240 -221.133 101.898 164.479 82.8395 -344.553 -88.6261 182.287 -19.1359 -119.727 GPRESSURE: 284240 -198.227 168.959 67.0169 165.505 -254.547 -242.111 89.2902 58.7645 -156.948 PRESSAVG: 284240 -14.22 9.2828 129.29 -4.09414 -103.475 -87.518 153.472 -20.4706 45.3379 GPRESSAVG: 284240 -19.6505 7.15148 126.42 -8.07123 -97.6782 -91.166 157.931 -17.3567 45.4858 TIMING: 284240 CPU: 902.222, 0.00314658/step Wall: 902.222, 0.00314658/step, 0.188585 hours remaining, 238.980469 MB of memory in use. ENERGY: 284240 4050.1940 20527.7624 14709.4417 270.8752 -203236.0873 3017.4041 112.1542 0.0000 52040.7465 -108507.5091 299.0789 -160548.2556 -108147.7373 299.1376 -228.4712 -203.2403 766277.6540 -24.1192 -23.9476 PRESSURE: 284280 -240.485 67.6579 -36.1689 18.9714 -626.589 30.1179 -40.0625 83.3727 -167.801 GPRESSURE: 284280 -189.595 -4.23941 -70.5056 -6.7455 -547.147 -84.5864 36.4032 88.8768 -215.451 PRESSAVG: 284280 80.9311 40.0692 16.7355 8.79388 -95.6622 -90.801 33.5115 -25.6565 16.4065 GPRESSAVG: 284280 86.097 29.5882 16.4777 16.4236 -99.5654 -98.1167 29.8817 -20.0104 13.5217 TIMING: 284280 CPU: 902.347, 0.0031017/step Wall: 902.347, 0.0031017/step, 0.185861 hours remaining, 238.980469 MB of memory in use. ENERGY: 284280 3989.4727 20401.4593 14750.5147 242.3700 -202736.7333 2913.4487 109.5971 0.0000 51786.2364 -108543.6345 297.6162 -160329.8710 -108176.6271 298.4291 -344.9584 -317.3980 766284.5009 0.5584 0.0178 LDB: ============= START OF LOAD BALANCING ============== 915.542 LDB: ============== END OF LOAD BALANCING =============== 915.542 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 915.544 PRESSURE: 284320 126.383 5.41227 53.6286 -64.0328 -170.025 -60.6026 29.0612 -103.07 21.9318 GPRESSURE: 284320 112.449 21.2073 72.4221 50.1096 -78.2954 -46.6373 -67.6044 -71.884 16.9224 PRESSAVG: 284320 99.157 -31.2975 136.407 -96.1365 -137.658 97.6979 120.548 99.3673 -33.0287 GPRESSAVG: 284320 102.567 -19.1064 140.64 -98.2232 -136.995 95.8022 111.935 103.042 -36.1811 TIMING: 284320 CPU: 902.473, 0.00315451/step Wall: 902.473, 0.00315451/step, 0.18899 hours remaining, 239.171875 MB of memory in use. ENERGY: 284320 4029.4058 20500.7390 14740.2695 244.8968 -203394.0734 3042.8597 117.2389 0.0000 52136.3014 -108582.3624 299.6280 -160718.6638 -108217.1499 298.2465 -7.2367 17.0254 765665.5487 -23.8434 -23.5363 PRESSURE: 284360 -315.326 78.2717 62.3995 34.3312 -227.082 36.9179 15.7885 -45.3739 -65.1477 GPRESSURE: 284360 -270.803 47.7816 120.554 64.9615 -180.556 -17.4552 35.1096 41.1768 -62.8927 PRESSAVG: 284360 -57.8905 -36.8542 15.4676 -90.0355 60.6183 62.2609 -32.9539 -1.93788 4.21689 GPRESSAVG: 284360 -60.7493 -33.4018 17.3081 -99.0835 58.5917 65.2245 -31.5166 -8.89346 9.2804 TIMING: 284360 CPU: 902.597, 0.00311536/step Wall: 902.597, 0.00311536/step, 0.18661 hours remaining, 239.171875 MB of memory in use. ENERGY: 284360 3899.6534 20534.2736 14761.5322 244.1790 -202983.7109 2750.5334 114.4341 0.0000 51959.2526 -108719.8526 298.6105 -160679.1052 -108353.1188 298.3995 -202.5187 -171.4174 766783.7096 2.3149 2.3743 LDB: ============= START OF LOAD BALANCING ============== 915.854 LDB: Largest compute 6994 load 0.030359 is 15.5% of average load 0.195876 LDB: Average compute 0.004423 is 2.3% of average load 0.195876 LDB: TIME 915.858 LOAD: AVG 0.195876 MAX 0.215976 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.172 MB LDB: TIME 915.858 LOAD: AVG 0.195876 MAX 0.215976 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.172 MB LDB: TIME 915.858 LOAD: AVG 0.195876 MAX 0.215976 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.172 MB LDB: ============== END OF LOAD BALANCING =============== 915.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 915.865 PRESSURE: 284400 -20.3719 11.7965 219.039 3.91395 -222.832 151.718 242.153 20.9461 84.826 GPRESSURE: 284400 8.88551 26.3181 187.881 -14.7077 -218.648 163.623 287.353 -84.6655 121.623 PRESSAVG: 284400 -10.1158 65.1261 -14.1452 42.0631 -93.5512 176.439 -29.7892 79.5104 -10.7548 GPRESSAVG: 284400 -8.8273 54.6454 -14.3712 60.8279 -91.8791 192.481 -25.0308 62.0873 -14.2841 TIMING: 284400 CPU: 902.732, 0.00337809/step Wall: 902.732, 0.00337809/step, 0.20231 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284400 4018.1058 20682.4150 14766.1220 249.9035 -203163.8027 2990.0149 120.2115 0.0000 51579.8579 -108757.1720 296.4302 -160337.0299 -108394.6743 297.6450 -52.7927 -29.3797 766792.2063 -38.1406 -38.3302 PRESSURE: 284440 206.414 203.118 24.1125 210.542 152.944 -71.8835 54.8454 -208.733 417.762 GPRESSURE: 284440 149.794 165.166 -17.1662 132.434 276.533 -131.687 63.557 -313.942 435.685 PRESSAVG: 284440 21.3618 3.52885 -29.2248 3.12028 64.4445 88.0086 2.45299 -40.517 13.3726 GPRESSAVG: 284440 14.2972 15.1449 -39.6738 -8.45765 64.3383 74.2323 8.95974 -26.6155 19.2351 TIMING: 284440 CPU: 902.857, 0.00311425/step Wall: 902.857, 0.00311424/step, 0.186474 hours remaining, 238.640625 MB of memory in use. ENERGY: 284440 4079.6951 20439.3148 14727.9635 247.3230 -203885.8467 3484.1136 114.6822 0.0000 52156.7399 -108636.0148 299.7455 -160792.7547 -108278.7391 299.1853 259.0400 287.3374 765892.5793 33.0596 32.6235 PRESSURE: 284480 36.1798 142.813 -44.1583 140.8 -251.898 -32.1503 -5.39301 -187.086 254.935 GPRESSURE: 284480 58.9291 103.385 -96.5006 131.541 -237.748 -3.06528 23.4455 -137.315 311.663 PRESSAVG: 284480 12.6542 2.7856 -14.4675 2.18371 -21.5392 10.5648 19.6312 -133.701 55.0515 GPRESSAVG: 284480 14.1209 3.91452 -10.1295 -2.36165 -21.1902 18.7955 20.7313 -135.575 54.1684 TIMING: 284480 CPU: 902.981, 0.00309326/step Wall: 902.981, 0.00309327/step, 0.185184 hours remaining, 238.640625 MB of memory in use. ENERGY: 284480 3939.5004 20630.2094 14717.1570 250.8420 -203737.1029 3243.9361 105.5378 0.0000 52096.3368 -108753.5835 299.3984 -160849.9202 -108391.6523 299.5976 13.0720 44.2813 765194.0448 15.3888 15.6997 PRESSURE: 284520 169.988 40.6595 291.38 68.3026 -108.336 136.554 274.305 0.0756754 -62.0598 GPRESSURE: 284520 191.419 14.215 266.947 105.911 -82.9183 186.525 309.478 -103.499 -33.6299 PRESSAVG: 284520 178.738 61.6853 70.284 66.294 -192.562 121.34 88.7474 -27.7603 15.6725 GPRESSAVG: 284520 177.28 63.0069 72.2814 61.429 -192.64 106.64 78.9384 -29.1158 16.0564 TIMING: 284520 CPU: 903.105, 0.00311771/step Wall: 903.105, 0.00311771/step, 0.186612 hours remaining, 238.640625 MB of memory in use. ENERGY: 284520 4021.3007 20444.6589 14671.4257 246.8025 -203255.0869 3024.0689 105.4676 0.0000 51958.4271 -108782.9354 298.6058 -160741.3625 -108417.8417 298.6557 -0.1357 24.9569 766271.9217 0.6163 0.2320 PRESSURE: 284560 74.2327 -172.975 -109.157 -79.9874 -271.826 189.988 -177.477 137.484 -53.0274 GPRESSURE: 284560 54.6865 -166.543 -181.942 -34.2407 -211.454 146.769 -38.823 170.882 -5.78497 PRESSAVG: 284560 109.022 18.3123 141.251 88.5061 -93.3656 57.9376 102.864 -32.5799 -54.1977 GPRESSAVG: 284560 116.54 6.10939 142.379 104.089 -96.7797 69.7276 115.064 -24.1121 -58.4529 TIMING: 284560 CPU: 903.23, 0.00311315/step Wall: 903.23, 0.00311315/step, 0.186305 hours remaining, 238.640625 MB of memory in use. ENERGY: 284560 3985.3171 20604.7397 14686.4614 250.1586 -202796.1791 2629.4373 117.5061 0.0000 51817.6367 -108704.9221 297.7967 -160522.5589 -108334.3113 298.3028 -83.5403 -54.1842 765439.8423 -12.8470 -12.8977 PRESSURE: 284600 -59.2686 -142.299 82.5805 -49.8179 -367.802 -153.493 -53.6251 -113.855 -0.741237 GPRESSURE: 284600 -9.23777 -170.619 72.1356 -44.3493 -324.488 -58.1803 -53.0494 -169.69 -11.6286 PRESSAVG: 284600 76.5332 6.50889 -11.9742 105.843 -45.2414 46.2253 -111.849 42.235 -8.00427 GPRESSAVG: 284600 72.0218 12.7406 -9.20777 97.9899 -46.6171 48.9187 -128.002 30.1376 -2.90191 TIMING: 284600 CPU: 903.354, 0.00310425/step Wall: 903.354, 0.00310425/step, 0.185738 hours remaining, 238.640625 MB of memory in use. ENERGY: 284600 4002.4859 20410.8925 14634.9713 255.3460 -203124.3475 2962.0222 113.1427 0.0000 51996.4924 -108748.9946 298.8246 -160745.4869 -108377.3261 299.1906 -142.6041 -115.1181 765115.2827 7.7625 7.5010 PRESSURE: 284640 -3.26195 63.259 38.2592 78.482 -283.651 197.191 -69.1387 212.371 -79.7848 GPRESSURE: 284640 -61.8186 52.1876 108.945 128.383 -200.492 216.085 -43.3876 112.655 -29.0651 PRESSAVG: 284640 -120.707 -131.636 73.9684 -73.2335 -53.5727 45.4495 -58.7767 79.989 18.8597 GPRESSAVG: 284640 -124.038 -129.301 64.8123 -69.9671 -45.8258 38.9385 -36.1673 91.3074 13.949 TIMING: 284640 CPU: 903.478, 0.00310706/step Wall: 903.478, 0.00310706/step, 0.185871 hours remaining, 238.640625 MB of memory in use. ENERGY: 284640 3933.5082 20472.5508 14682.1333 259.1358 -202917.1313 2763.0254 104.6680 0.0000 52003.5852 -108698.5246 298.8653 -160702.1098 -108338.4968 298.4003 -122.2326 -97.1254 766136.0558 -51.8065 -51.9716 PRESSURE: 284680 239.08 -140.897 -74.8683 -143.33 -263.311 11.6822 -110.009 -22.2938 -458.861 GPRESSURE: 284680 299.898 -103.869 -97.5755 -133.982 -275.577 -28.2964 -111.58 4.13013 -422.284 PRESSAVG: 284680 54.609 -63.828 54.0126 -69.7784 -30.0394 116.641 -5.97548 108.858 24.5036 GPRESSAVG: 284680 54.808 -61.4781 64.8652 -77.5169 -28.9202 116.461 -25.0299 105.66 24.3705 TIMING: 284680 CPU: 903.603, 0.00311573/step Wall: 903.603, 0.00311574/step, 0.186356 hours remaining, 238.640625 MB of memory in use. ENERGY: 284680 3977.0972 20523.5645 14733.7512 259.9322 -203017.3308 2983.0335 109.9626 0.0000 51760.0268 -108669.9628 297.4656 -160429.9896 -108301.8645 298.7042 -161.0306 -132.6545 765662.1399 16.3578 16.7528 PRESSURE: 284720 -565.243 56.3058 22.5054 27.4067 4.52102 -6.19807 14.2658 -66.3855 -48.2682 GPRESSURE: 284720 -578.19 50.9466 10.9938 51.4206 -10.644 112.314 10.195 -143.165 61.5356 PRESSAVG: 284720 -25.4393 -46.0867 -40.2159 -58.5502 61.2526 18.2772 -68.3407 -35.5609 -75.6614 GPRESSAVG: 284720 -20.4776 -50.5784 -52.6117 -43.8553 52.13 23.5844 -50.0023 -33.0216 -73.7882 TIMING: 284720 CPU: 903.727, 0.00310456/step Wall: 903.727, 0.00310456/step, 0.185653 hours remaining, 238.640625 MB of memory in use. ENERGY: 284720 3991.4771 20524.4734 14783.7945 271.5097 -202994.9116 2840.4002 123.2783 0.0000 51752.3211 -108707.6574 297.4213 -160459.9785 -108349.0492 298.0115 -202.9966 -175.7663 764874.6277 -13.2827 -14.0453 PRESSURE: 284760 -123.578 -2.34267 -22.65 -44.0049 -10.6352 -353.797 6.67685 -401.164 77.9593 GPRESSURE: 284760 -95.7983 -1.2394 -108.745 -128.515 44.2903 -309.894 58.5593 -417.585 81.1683 PRESSAVG: 284760 -65.9933 -10.8177 -7.99051 -52.9308 101 61.1549 10.8773 8.41421 27.2321 GPRESSAVG: 284760 -69.23 -9.33644 0.434827 -59.7978 104.91 54.2739 -11.6133 2.00026 28.4979 TIMING: 284760 CPU: 903.851, 0.00308231/step Wall: 903.851, 0.00308231/step, 0.184288 hours remaining, 238.640625 MB of memory in use. ENERGY: 284760 4007.8975 20610.5667 14666.4137 243.5879 -203502.0340 3000.4707 127.7179 0.0000 52129.0306 -108716.3490 299.5863 -160845.3796 -108359.3135 299.4840 -18.7512 9.8868 764552.1657 20.7464 21.3927 PRESSURE: 284800 -119.676 29.5159 -6.48624 -48.3612 287.486 9.75229 45.6675 72.1035 214.305 GPRESSURE: 284800 -28.5183 77.8209 61.9461 24.5735 252.786 -6.15429 81.9763 97.9811 243.964 PRESSAVG: 284800 -19.3383 -10.2926 -14.7835 -66.4866 154.241 -63.2101 20.3395 -41.9864 0.796659 GPRESSAVG: 284800 -11.3951 -5.05809 -17.9509 -69.1759 145.703 -67.2352 29.0149 -40.8884 1.60706 TIMING: 284800 CPU: 903.974, 0.0030933/step Wall: 903.974, 0.0030933/step, 0.184911 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284800 4011.0746 20469.3577 14659.3111 256.2701 -203067.4699 2981.4242 128.3380 0.0000 51804.8569 -108756.8374 297.7232 -160561.6943 -108390.3386 298.2442 127.3719 156.0774 765969.1673 45.2332 45.3051 PRESSURE: 284840 -268.297 -152.229 125.465 -221.658 -248.126 -14.3765 200.753 -20.362 -319.954 GPRESSURE: 284840 -203.041 -212.444 154.844 -223.285 -254.15 18.4664 61.9142 87.6088 -305 PRESSAVG: 284840 -34.0696 -81.2974 42.7994 -154.34 27.2411 -127.284 105.349 -94.4357 -16.0613 GPRESSAVG: 284840 -37.3162 -84.0546 42.6172 -159.099 37.3932 -124.879 110.485 -100.251 -22.2599 TIMING: 284840 CPU: 904.098, 0.0030888/step Wall: 904.098, 0.0030888/step, 0.184607 hours remaining, 238.640625 MB of memory in use. ENERGY: 284840 3919.9471 20508.8684 14655.0905 252.5190 -203065.9157 2911.0220 120.6525 0.0000 52056.7009 -108641.1153 299.1706 -160697.8161 -108269.6289 298.2763 -278.7925 -254.0634 765861.1278 -7.6299 -7.3943 PRESSURE: 284880 -129.367 150.762 -150.939 110.241 -67.4399 68.7752 -154.779 16.8272 139.224 GPRESSURE: 284880 -12.3721 209.691 -122.267 149.213 -91.6505 76.008 -151.649 -127.525 116.585 PRESSAVG: 284880 -15.7775 -93.516 79.2201 -155.259 9.28211 -34.9966 118.061 -57.0866 14.343 GPRESSAVG: 284880 -12.4365 -98.2962 83.4338 -138.277 2.90969 -31.1497 101.115 -54.347 16.9187 TIMING: 284880 CPU: 904.221, 0.00309202/step Wall: 904.221, 0.00309202/step, 0.184766 hours remaining, 238.640625 MB of memory in use. ENERGY: 284880 4001.8079 20497.2231 14647.9613 247.0088 -203040.4935 3069.0888 106.0100 0.0000 51846.5639 -108624.8297 297.9629 -160471.3936 -108260.4442 298.6979 -19.1944 4.1874 764491.9520 2.6159 2.4640 PRESSURE: 284920 34.637 -187.114 205.533 -134.099 -163.111 87.2207 161.818 -34.9971 -108.403 GPRESSURE: 284920 22.7525 -112.381 149.148 -117.425 -86.33 67.6897 204.551 -11.5982 -104.311 PRESSAVG: 284920 85.0761 -10.8917 17.3664 1.79605 -61.3078 99.4088 -24.6966 7.7864 33.4444 GPRESSAVG: 284920 78.8288 -8.11939 8.60809 -4.94489 -54.1995 96.182 -14.4048 18.0965 33.7582 TIMING: 284920 CPU: 904.346, 0.00311567/step Wall: 904.346, 0.00311567/step, 0.186144 hours remaining, 238.640625 MB of memory in use. ENERGY: 284920 4015.4706 20467.8391 14673.9589 262.6437 -203013.0308 2793.0255 112.0566 0.0000 52010.8737 -108677.1625 298.9072 -160688.0363 -108308.4630 298.6521 -78.9590 -55.9627 765367.9590 19.0709 19.4625 PRESSURE: 284960 -69.1793 -73.465 -191.917 5.75013 249.469 222.019 -195.006 83.1646 96.7747 GPRESSURE: 284960 -14.7546 68.0805 -168.629 -58.1457 194.665 174.569 -251.64 107.618 162.047 PRESSAVG: 284960 -33.46 60.9868 -38.7142 133.94 5.63365 248.151 -59.417 124.258 -18.8883 GPRESSAVG: 284960 -26.4978 53.2386 -26.2214 131.743 -3.47811 244.793 -67.7343 113.773 -17.9078 TIMING: 284960 CPU: 904.469, 0.0030844/step Wall: 904.469, 0.0030844/step, 0.184241 hours remaining, 238.640625 MB of memory in use. ENERGY: 284960 4077.0728 20466.5731 14710.4602 249.4819 -203555.5680 3273.8320 111.6979 0.0000 52055.0095 -108611.4405 299.1609 -160666.4500 -108249.2078 298.6923 92.3548 113.9857 764401.1502 -15.5716 -15.9612 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: 285000 -180.107 54.9802 12.0473 125.473 -153.68 367.306 42.2673 225.102 160.432 GPRESSURE: 285000 -94.5025 19.4465 -15.8173 136.655 -149.149 330.083 21.377 188.306 149.225 PRESSAVG: 285000 94.1686 -111.181 -36.8256 -31.6349 4.34414 140.035 -18.3348 -6.88239 -15.7484 GPRESSAVG: 285000 91.4793 -99.4756 -34.9314 -26.3332 9.11181 146.495 0.953582 4.07011 -16.9438 TIMING: 285000 CPU: 904.695, 0.00563446/step Wall: 904.695, 0.00563446/step, 0.336502 hours remaining, 238.640625 MB of memory in use. ENERGY: 285000 4026.8266 20562.5980 14705.6987 254.3997 -203366.4446 3141.3742 114.9306 0.0000 51950.7825 -108609.8341 298.5619 -160560.6166 -108244.4318 299.0245 -57.7851 -31.4756 766273.7308 27.5881 27.8824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 PRESSURE: 285040 21.4222 -134.278 -0.634444 -103.303 81.4807 43.1227 -14.1454 -91.8619 129.273 GPRESSURE: 285040 49.9228 -150.141 1.10833 -75.4751 167.962 120.704 93.7638 -103.106 85.4712 PRESSAVG: 285040 31.3666 -4.88013 115.143 41.6664 -81.4429 191.557 122.78 57.2845 -72.7679 GPRESSAVG: 285040 25.3474 -11.0145 103.618 35.957 -81.4278 191.446 118.382 52.1418 -68.7767 TIMING: 285040 CPU: 904.84, 0.0036235/step Wall: 904.84, 0.0036235/step, 0.216363 hours remaining, 238.640625 MB of memory in use. ENERGY: 285040 3976.8300 20449.0555 14656.0237 229.0062 -203449.7718 3151.5032 117.1324 0.0000 52183.4611 -108686.7597 299.8991 -160870.2207 -108313.6183 299.1867 77.3920 101.1186 765228.6897 -40.9480 -41.6190 PRESSURE: 285080 286.504 63.2241 90.4677 104.536 143.799 287.622 79.4906 238.271 -120.687 GPRESSURE: 285080 363.508 40.9153 37.1637 150.249 133.635 234.007 170.049 262.21 -95.7716 PRESSAVG: 285080 -120.25 -65.4598 11.2136 -35.6256 34.295 136.123 2.997 29.6332 66.8809 GPRESSAVG: 285080 -117.402 -53.4708 13.8393 -38.4798 33.2492 136.199 2.23287 36.548 66.3977 TIMING: 285080 CPU: 904.963, 0.00308758/step Wall: 904.963, 0.00308758/step, 0.184329 hours remaining, 238.640625 MB of memory in use. ENERGY: 285080 3956.4319 20441.7546 14742.2583 263.8723 -203385.3419 3348.4822 120.6528 0.0000 51941.0410 -108570.8488 298.5059 -160511.8898 -108210.3165 298.4794 103.2053 133.7906 765475.5313 -6.3579 -5.9183 PRESSURE: 285120 -100.933 -154.572 109.175 -102.076 -46.3109 6.48044 126.163 8.20992 -313.423 GPRESSURE: 285120 -86.7439 -246.364 71.2549 -148.499 -35.8655 21.1391 83.8687 114.028 -274.088 PRESSAVG: 285120 -11.8574 -128.135 89.4142 -80.188 76.032 24.7072 86.108 4.67602 -44.4364 GPRESSAVG: 285120 -12.993 -139.522 86.172 -75.6545 75.9312 26.2215 76.8513 -6.54603 -44.0167 TIMING: 285120 CPU: 905.087, 0.00309811/step Wall: 905.087, 0.00309811/step, 0.184923 hours remaining, 238.640625 MB of memory in use. ENERGY: 285120 4078.5176 20513.6383 14685.8498 252.2675 -203040.1812 3071.7540 125.9040 0.0000 51874.4604 -108437.7896 298.1232 -160312.2500 -108078.6662 298.5457 -153.5556 -132.2326 765600.8629 6.5794 6.3072 PRESSURE: 285160 52.1616 -43.7811 55.173 -4.47417 -145.898 192.499 20.9827 203.347 133.47 GPRESSURE: 285160 115.753 -63.9905 73.4483 80.5835 -82.3966 191.731 105.864 87.5881 102.456 PRESSAVG: 285160 51.2522 -142.642 60.8572 -92.4084 -55.9996 39.0133 61.5928 35.0817 -7.78895 GPRESSAVG: 285160 49.6599 -137.361 66.4886 -96.6698 -50.1341 33.8764 73.7153 41.6545 -10.5794 TIMING: 285160 CPU: 905.211, 0.00310613/step Wall: 905.211, 0.00310613/step, 0.185367 hours remaining, 238.640625 MB of memory in use. ENERGY: 285160 3973.5897 20411.4804 14650.0583 251.4760 -203271.0091 3234.6803 121.8564 0.0000 52134.9135 -108492.9546 299.6201 -160627.8681 -108125.2337 298.4972 13.2444 45.2707 765171.1603 -4.1788 -3.6845 PRESSURE: 285200 -111.901 -75.3945 -256.266 -80.2373 -253.772 -22.3067 -358.402 33.2669 -20.2201 GPRESSURE: 285200 -219.162 -76.8252 -208.962 -10.2834 -165.837 56.9182 -214.554 -79.9996 71.3393 PRESSAVG: 285200 33.6627 -36.5335 16.9132 -19.0982 9.13824 49.7232 -59.1208 79.0126 21.6693 GPRESSAVG: 285200 37.0329 -35.5264 9.69983 -21.1327 0.21342 60.3883 -64.9849 72.0775 28.3274 TIMING: 285200 CPU: 905.335, 0.00309192/step Wall: 905.335, 0.00309192/step, 0.184485 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 285200 3955.6368 20405.6123 14641.9834 248.0887 -202993.0273 2994.2489 119.5396 0.0000 52197.9192 -108429.9985 299.9822 -160627.9177 -108058.3764 299.8107 -128.6308 -104.5532 765868.1318 21.4901 21.8579 PRESSURE: 285240 230.024 -206.676 117.845 -229.133 141.337 96.1363 24.1114 116.031 139.889 GPRESSURE: 285240 320.341 -73.4859 106.589 -106.937 123.777 61.8325 -16.1839 204.48 148.579 PRESSAVG: 285240 1.45937 -67.8184 -40.8973 -84.3453 26.7194 -37.2807 -145.002 20.8402 33.8957 GPRESSAVG: 285240 3.93513 -73.1791 -31.9894 -74.7473 34.2247 -41.5817 -141.967 22.2112 23.1551 TIMING: 285240 CPU: 905.459, 0.00310307/step Wall: 905.459, 0.00310307/step, 0.185115 hours remaining, 238.640625 MB of memory in use. ENERGY: 285240 3961.9020 20479.9047 14717.8457 237.3196 -203398.4845 3268.6601 123.2296 0.0000 52241.0654 -108368.5573 300.2301 -160609.6227 -108005.4559 299.6627 170.4165 197.5658 765119.9745 20.6915 20.4383 PRESSURE: 285280 -177.353 -161.953 254.858 -168.81 171.351 -10.7496 195.049 -52.6538 -407.665 GPRESSURE: 285280 -74.399 -172.875 210.496 -224.048 99.2337 10.8813 179.673 125.091 -367.613 PRESSAVG: 285280 7.46121 -23.5711 39.0345 -40.9013 19.6844 88.2372 -34.4538 70.3401 -25.8163 GPRESSAVG: 285280 9.2729 -18.3224 33.4858 -50.26 15.8726 83.0867 -34.3157 69.1451 -23.274 TIMING: 285280 CPU: 905.583, 0.00309851/step Wall: 905.583, 0.00309851/step, 0.184809 hours remaining, 238.640625 MB of memory in use. ENERGY: 285280 4020.3040 20535.5016 14678.1955 256.8073 -203330.2424 3199.9717 117.8942 0.0000 52279.7468 -108241.8213 300.4524 -160521.5681 -107866.4574 300.1835 -137.8892 -114.2594 763932.2560 0.4431 0.6238 PRESSURE: 285320 -5.41642 -87.331 -65.7829 -43.2148 234.72 169.889 -77.494 89.9593 -47.9861 GPRESSURE: 285320 120.593 -134.135 -130.371 60.7775 201.351 236.344 19.1116 -98.3429 -65.6073 PRESSAVG: 285320 46.1427 -4.12923 -25.5712 12.6116 15.3293 -2.37626 -71.4782 -71.6298 -28.7019 GPRESSAVG: 285320 43.3241 -5.36018 -18.7532 2.98397 17.7329 6.41536 -82.1271 -79.5643 -29.7916 TIMING: 285320 CPU: 905.707, 0.00309137/step Wall: 905.707, 0.00309138/step, 0.184349 hours remaining, 238.640625 MB of memory in use. ENERGY: 285320 3926.1539 20557.0616 14660.8148 259.0774 -203206.3557 3169.5593 115.3828 0.0000 52217.9832 -108300.3227 300.0975 -160518.3059 -107939.0555 299.6048 60.4390 85.4454 764850.0860 10.9234 10.4218 PRESSURE: 285360 230.005 121.048 100.899 147.813 394 -126.9 149.236 -176.093 112.235 GPRESSURE: 285360 223.777 53.2427 67.0839 310.466 469.96 -178.086 164.415 -87.0557 113.403 PRESSAVG: 285360 69.8057 -39.9507 -20.682 -2.32612 -15.8847 61.6937 2.52888 -6.46625 -1.3268 GPRESSAVG: 285360 73.0252 -53.435 -25.4913 21.7045 -21.6331 48.6748 14.4956 0.821555 1.63568 TIMING: 285360 CPU: 905.831, 0.0031095/step Wall: 905.831, 0.00310949/step, 0.185395 hours remaining, 238.640625 MB of memory in use. ENERGY: 285360 3983.6608 20493.2415 14610.0889 260.1435 -203331.3329 3326.4291 113.7484 0.0000 52141.5492 -108402.4715 299.6582 -160544.0207 -108054.8764 299.6649 245.4134 269.0466 764432.2086 17.5314 17.6759 PRESSURE: 285400 -23.7747 -45.4648 -107.376 -29.336 32.9237 144.708 2.15988 187.817 -57.3065 GPRESSURE: 285400 -78.6934 40.0845 -88.5821 -18.8903 134.095 106.843 2.67072 255.66 -13.9692 PRESSAVG: 285400 -76.0305 -10.6378 -115.815 8.13614 35.6249 5.87532 -31.3671 -5.42833 -112.027 GPRESSAVG: 285400 -86.6337 -7.70636 -114.035 -7.36859 45.1189 13.334 -28.8002 -6.73821 -109.347 TIMING: 285400 CPU: 905.956, 0.00312628/step Wall: 905.956, 0.00312629/step, 0.186361 hours remaining, 238.640625 MB of memory in use. ENERGY: 285400 4025.4256 20407.2037 14671.9846 282.5547 -203257.0900 3117.2165 117.8358 0.0000 52158.2116 -108476.6575 299.7540 -160634.8691 -108110.5712 298.8414 -16.0525 13.8109 765902.2161 -50.8110 -50.2871 PRESSURE: 285440 -359.505 61.6588 -68.1362 61.3952 -14.9054 -373.095 63.8803 -255.518 297.423 GPRESSURE: 285440 -253.604 162.244 -124.253 78.5498 -14.686 -278.461 168.476 -199.544 257.156 PRESSAVG: 285440 -112.98 48.3828 -104.446 63.2741 63.871 -103.882 21.3484 -16.2576 13.0778 GPRESSAVG: 285440 -105.742 50.8226 -107.81 72.8564 60.6555 -101.259 12.8157 -6.77804 7.26644 TIMING: 285440 CPU: 906.082, 0.00314447/step Wall: 906.082, 0.00314448/step, 0.187411 hours remaining, 238.640625 MB of memory in use. ENERGY: 285440 3947.5586 20539.0779 14644.4862 261.4884 -202882.3653 2732.4838 124.1589 0.0000 52208.3425 -108424.7692 300.0421 -160633.1117 -108059.4177 299.1561 -25.6624 -3.7112 766137.9168 -12.0103 -12.6066 PRESSURE: 285480 84.9773 218.183 -87.3733 158.612 210.322 -143.995 16.8358 1.85319 319.686 GPRESSURE: 285480 27.4157 214.612 -125.837 105.302 295.839 -88.9939 51.876 -102.092 382.983 PRESSAVG: 285480 -36.0484 35.1334 -172.702 -1.79881 34.8011 -256.701 -59.2848 -116.611 -23.514 GPRESSAVG: 285480 -34.2232 34.8812 -174.155 -5.08504 32.2585 -266.578 -62.7823 -118.162 -20.2974 TIMING: 285480 CPU: 906.207, 0.00311606/step Wall: 906.207, 0.00311606/step, 0.185682 hours remaining, 238.640625 MB of memory in use. ENERGY: 285480 4009.4497 20485.8736 14556.9145 255.1062 -203296.0215 3321.3053 121.3344 0.0000 52068.3055 -108477.7324 299.2373 -160546.0379 -108110.3299 299.5434 204.9950 235.4127 765607.5179 -8.2538 -7.4207 PRESSURE: 285520 -187.424 -90.2292 -225.285 -149.732 321.503 -80.5659 -129.885 24.581 -146.046 GPRESSURE: 285520 -140.129 -3.97557 -182.852 29.8716 344.287 -69.5257 -113.466 -1.62453 -132.536 PRESSAVG: 285520 -125.671 173.279 -189.473 115.521 209.88 -138.591 -81.9898 -1.60367 56.5616 GPRESSAVG: 285520 -131.272 182.746 -191.201 108.367 214.605 -140.072 -70.2006 -12.7774 56.1763 TIMING: 285520 CPU: 906.332, 0.00313347/step Wall: 906.332, 0.00313347/step, 0.186685 hours remaining, 238.640625 MB of memory in use. ENERGY: 285520 3976.4751 20516.5980 14648.1413 232.5320 -203399.6969 3258.2402 117.4645 0.0000 52074.3552 -108575.8905 299.2720 -160650.2457 -108205.6804 299.5112 -3.9890 23.8740 765212.6413 46.9238 46.5031 PRESSURE: 285560 -192.565 151.763 -360.888 80.3929 -308.83 121.952 -295.906 106.908 32.2241 GPRESSURE: 285560 -153.476 97.9913 -397.863 -40.3696 -243.812 197.658 -127.173 133.395 17.7585 PRESSAVG: 285560 20.116 14.8988 -133.773 -52.0844 16.0321 14.9621 -54.157 41.0802 -68.5824 GPRESSAVG: 285560 21.6622 0.312001 -124.926 -51.4736 15.6922 23.0927 -59.2479 49.9964 -67.8996 TIMING: 285560 CPU: 906.456, 0.0030872/step Wall: 906.456, 0.0030872/step, 0.183894 hours remaining, 238.640625 MB of memory in use. ENERGY: 285560 4049.6335 20567.7330 14638.2150 258.9022 -203058.9412 2972.0912 117.4402 0.0000 51968.7724 -108486.1537 298.6652 -160454.9261 -108125.0647 298.6848 -156.3903 -126.5098 765666.7270 -10.8114 -10.1817 PRESSURE: 285600 -465.803 -54.1529 67.0783 -51.3155 -26.2857 146.508 86.9507 90.7357 338.985 GPRESSURE: 285600 -394.99 81.9106 32.5379 -57.2331 21.5956 144.882 -31.7132 19.7406 305.232 PRESSAVG: 285600 -75.3169 97.21 -48.9241 56.5092 114.37 34.6821 -3.56211 12.1703 109.655 GPRESSAVG: 285600 -75.7923 104.915 -53.5083 60.413 117.003 28.5966 -7.5306 23.2149 106.133 TIMING: 285600 CPU: 906.58, 0.00310272/step Wall: 906.58, 0.00310272/step, 0.184784 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 285600 3983.0737 20507.7746 14681.7178 272.7397 -203040.0463 2973.8423 113.0139 0.0000 51990.5076 -108517.3767 298.7902 -160507.8843 -108150.8481 299.4846 -51.0344 -22.7208 766297.4160 49.5692 49.1146 PRESSURE: 285640 -375.643 84.9715 109.324 101.151 -440.786 41.3119 103.423 -73.4746 -362.003 GPRESSURE: 285640 -334.781 128.85 93.653 -32.2728 -399.097 96.9096 124.649 -111.668 -349.608 PRESSAVG: 285640 -7.20933 21.039 18.5284 38.1345 -85.9153 108.558 26.5087 20.7127 3.1318 GPRESSAVG: 285640 -2.64505 23.3519 22.5104 39.1729 -94.3472 110.956 25.349 16.2765 7.89612 TIMING: 285640 CPU: 906.705, 0.00313417/step Wall: 906.705, 0.00313417/step, 0.186622 hours remaining, 238.640625 MB of memory in use. ENERGY: 285640 4013.5265 20589.3657 14620.7406 261.4648 -202623.2259 2751.9649 116.1163 0.0000 51739.3104 -108530.7367 297.3465 -160270.0471 -108174.5320 298.8106 -392.8107 -361.1621 766771.0615 -29.9976 -29.6987 PRESSURE: 285680 -99.5114 -181.52 88.2159 -165.118 73.1611 197.722 42.7621 76.1688 19.5692 GPRESSURE: 285680 -84.6759 -145.379 -35.5305 -75.6062 113.039 221.438 24.019 59.2761 47.8297 PRESSAVG: 285680 84.8171 -7.19306 89.6523 9.5172 -88.9956 63.6865 65.4376 -56.7038 -55.0497 GPRESSAVG: 285680 86.0332 -5.83288 82.587 3.74524 -93.731 60.6837 64.0487 -71.0788 -51.8074 TIMING: 285680 CPU: 906.829, 0.00310798/step Wall: 906.829, 0.00310798/step, 0.185028 hours remaining, 238.640625 MB of memory in use. ENERGY: 285680 4012.1651 20535.5718 14675.7087 244.1168 -203182.3501 3081.4076 124.3790 0.0000 52049.0214 -108459.9798 299.1264 -160509.0012 -108102.6834 298.3456 -2.2604 25.3975 766349.3136 -19.7427 -19.8351 PRESSURE: 285720 -78.8297 5.43115 -34.9166 23.0486 300.775 -32.6448 -43.8682 -110.829 -122.358 GPRESSURE: 285720 51.4456 32.5792 -114.07 118.343 277.606 42.643 77.1219 -58.4144 -159.733 PRESSAVG: 285720 34.8759 -66.591 -8.99202 -54.484 86.0411 90.72 -37.2522 -17.404 10.7695 GPRESSAVG: 285720 30.0391 -68.47 -5.09412 -50.8897 96.5504 98.1783 -33.0984 -14.5116 5.29529 TIMING: 285720 CPU: 906.954, 0.00311455/step Wall: 906.954, 0.00311455/step, 0.185385 hours remaining, 238.640625 MB of memory in use. ENERGY: 285720 4054.2031 20369.8489 14686.7934 240.4620 -203220.0652 3041.2533 117.1349 0.0000 52252.6796 -108457.6901 300.2969 -160710.3696 -108088.4214 299.7257 33.1956 56.4396 765419.9876 43.8955 43.9616 PRESSURE: 285760 -431.323 -60.8585 45.1131 -18.7817 -85.4855 -180.513 14.5698 -212.399 400.572 GPRESSURE: 285760 -354.966 67.6661 71.6653 -178.162 -75.6608 -244.684 -66.7505 -268.472 395.963 PRESSAVG: 285760 -72.7945 -54.9001 56.1712 -22.4042 -31.4157 -106.458 45.0134 -167.096 -29.3469 GPRESSAVG: 285760 -65.5227 -54.7438 61.4832 -28.5193 -37.1654 -111.621 46.331 -170.547 -28.3022 TIMING: 285760 CPU: 907.078, 0.00309683/step Wall: 907.078, 0.00309683/step, 0.184296 hours remaining, 238.640625 MB of memory in use. ENERGY: 285760 4032.8937 20506.3491 14710.5902 258.3826 -203031.1397 2878.0930 121.9799 0.0000 52111.8406 -108411.0107 299.4875 -160522.8513 -108045.8396 299.3905 -38.7456 -11.5545 767178.0774 -44.5190 -43.6634 PRESSURE: 285800 35.0896 35.9404 118.391 77.6198 70.4993 -87.47 57.2734 -73.991 272.256 GPRESSURE: 285800 64.0816 134.551 168.307 192.385 34.9378 32.3707 24.4502 -118.701 375.829 PRESSAVG: 285800 -68.7275 -2.67708 63.2576 42.4926 140.742 -67.8215 14.0627 -59.3877 65.0649 GPRESSAVG: 285800 -77.1392 -1.30334 63.4234 55.0362 140.957 -69.8443 9.91168 -46.4187 72.3629 TIMING: 285800 CPU: 907.202, 0.00309535/step Wall: 907.202, 0.00309536/step, 0.184174 hours remaining, 238.640625 MB of memory in use. ENERGY: 285800 3943.1485 20548.2127 14683.1192 246.4837 -202889.5251 2847.3239 113.8359 0.0000 52108.2786 -108399.1226 299.4670 -160507.4012 -108033.6283 299.2896 125.9484 158.2829 765887.4402 45.6933 45.3935 PRESSURE: 285840 -352.564 -34.995 200.011 -28.0966 186.385 226.333 135.428 259.727 139.069 GPRESSURE: 285840 -242.307 -2.26758 230.584 -131.122 80.4632 229.723 5.68771 261.773 204.322 PRESSAVG: 285840 -22.5501 -84.3249 41.2761 -63.1137 74.4213 13.0258 -36.4022 33.6927 13.7977 GPRESSAVG: 285840 -16.3905 -85.5413 32.1869 -65.0255 73.8898 20.5012 -39.5848 26.3082 9.48897 TIMING: 285840 CPU: 907.325, 0.00308471/step Wall: 907.325, 0.00308471/step, 0.183506 hours remaining, 238.640625 MB of memory in use. ENERGY: 285840 4079.7478 20609.1060 14639.0233 257.4344 -203272.9768 3118.9743 109.0588 0.0000 52094.7621 -108364.8700 299.3893 -160459.6321 -108002.3254 299.9210 -9.0368 14.1593 764685.8477 21.8897 22.3295 PRESSURE: 285880 -80.9302 43.7663 89.9481 30.787 -179.277 202.4 87.7768 232.282 -285.013 GPRESSURE: 285880 -83.1158 183.308 99.2363 12.4855 -93.5838 180.86 128.071 183.082 -291.779 PRESSAVG: 285880 -74.3137 17.0661 -84.6289 12.5978 12.9962 -63.159 -114.785 -27.1203 -9.08794 GPRESSAVG: 285880 -80.7728 19.3115 -90.7488 12.9511 12.5087 -64.908 -99.5835 -28.1645 -2.99182 TIMING: 285880 CPU: 907.45, 0.00311301/step Wall: 907.45, 0.00311301/step, 0.185155 hours remaining, 238.640625 MB of memory in use. ENERGY: 285880 4045.3237 20607.5138 14647.9478 274.7965 -203165.2474 3105.4547 116.0903 0.0000 51977.4789 -108390.6416 298.7153 -160368.1205 -108029.4336 299.9885 -181.7399 -156.1596 767180.1400 -23.4685 -23.7520 PRESSURE: 285920 -96.0078 -137.157 -93.4237 -151.097 -50.5295 -306.969 -70.4212 -264.033 -4.01415 GPRESSURE: 285920 -48.876 -150.281 -88.5335 -204.596 37.0281 -273.499 -250.891 -184.221 -47.5119 PRESSAVG: 285920 33.3325 81.8664 -18.6262 64.6285 -39.4535 -41.9858 -0.62493 -1.43822 15.9651 GPRESSAVG: 285920 35.5929 84.345 -3.89891 58.3914 -31.3557 -42.3994 -11.2793 1.88711 7.59255 TIMING: 285920 CPU: 907.573, 0.0030905/step Wall: 907.573, 0.0030905/step, 0.183782 hours remaining, 238.640625 MB of memory in use. ENERGY: 285920 4016.7625 20491.5596 14671.2579 276.2940 -203194.6411 3099.8779 106.4620 0.0000 52132.5838 -108399.8434 299.6067 -160532.4272 -108039.4792 299.4321 -50.1838 -19.7866 766173.0708 3.2813 3.9433 PRESSURE: 285960 244.436 141.364 -113.366 160.4 -165.96 -37.5862 -64.9874 -20.629 -278.16 GPRESSURE: 285960 229.205 96.6056 -78.6157 220.809 -140.838 -99.932 -52.6027 -48.3719 -212.815 PRESSAVG: 285960 92.023 72.8548 -63.0814 83.9176 -39.5721 -102.11 -11.6041 -77.7825 23.3775 GPRESSAVG: 285960 92.7628 66.4119 -74.5994 81.2152 -46.5205 -115.715 -10.8396 -71.4199 29.3356 TIMING: 285960 CPU: 907.698, 0.00312825/step Wall: 907.698, 0.00312825/step, 0.185992 hours remaining, 238.640625 MB of memory in use. ENERGY: 285960 4103.9540 20513.4278 14711.0677 257.1472 -203067.3253 3273.5186 105.6753 0.0000 51679.3227 -108423.2119 297.0018 -160102.5346 -108070.6378 298.9442 -66.5614 -41.4827 766573.2618 25.2761 25.1926 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: 286000 -516.175 123.378 -136.9 171.994 89.7685 12.9501 -164.841 -8.98153 -39.7473 GPRESSURE: 286000 -416.215 30.9024 -150.317 258.836 106.202 -9.18644 -77.1408 18.1722 -82.3566 PRESSAVG: 286000 -58.394 64.5296 -9.69385 96.6127 -67.8314 -135.454 -7.45381 -155.248 5.64298 GPRESSAVG: 286000 -58.4456 56.0562 0.0577051 103.259 -60.5622 -118.376 -11.5777 -162.492 -1.10685 TIMING: 286000 CPU: 907.858, 0.00399105/step Wall: 907.858, 0.00399105/step, 0.237246 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286000 4022.3522 20560.4807 14673.5949 274.3698 -203135.4275 3091.3375 107.9545 0.0000 51942.6234 -108462.7145 298.5150 -160405.3379 -108096.9554 298.6619 -155.3847 -130.7898 767031.5419 -40.1941 -40.0382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 286000 PRESSURE: 286040 109.574 -27.8311 -52.1753 8.00538 224.122 -240.964 -100.944 -265.923 359.892 GPRESSURE: 286040 191.781 -45.8019 -25.7802 -71.4338 193.813 -267.311 -104.867 -191.106 386.089 PRESSAVG: 286040 -63.9519 60.744 76.3115 106.35 129.777 -20.8296 32.2911 -37.1384 -44.2069 GPRESSAVG: 286040 -56.9038 67.9867 73.8355 103.732 118.646 -28.0473 37.6721 -26.2212 -39.4158 TIMING: 286040 CPU: 907.984, 0.00315977/step Wall: 907.984, 0.00315977/step, 0.187796 hours remaining, 238.640625 MB of memory in use. ENERGY: 286040 4096.6496 20482.4277 14698.0914 250.0626 -203878.9952 3638.7127 111.9663 0.0000 52105.9969 -108495.0880 299.4539 -160601.0849 -108129.3964 299.5782 231.1960 257.2276 766883.6555 7.2062 7.4420 PRESSURE: 286080 -158.038 -200.188 -56.983 -204.299 20.2555 175.274 -87.2123 186.762 75.5221 GPRESSURE: 286080 -107.453 -88.9953 -113.519 -245.116 92.3676 188.213 -162.287 190.866 47.6965 PRESSAVG: 286080 25.7531 -82.2762 -83.6656 -68.2329 -2.14001 57.5768 -120.088 47.9956 70.0277 GPRESSAVG: 286080 16.1154 -76.7034 -78.7237 -72.607 8.82018 55.0234 -124.739 38.8523 68.9593 TIMING: 286080 CPU: 908.11, 0.00313389/step Wall: 908.11, 0.00313389/step, 0.186223 hours remaining, 238.640625 MB of memory in use. ENERGY: 286080 4045.6961 20467.8982 14657.8789 238.4226 -203882.4093 3600.3344 114.7583 0.0000 52291.4244 -108465.9965 300.5195 -160757.4209 -108096.9830 299.4384 -20.7535 10.8703 767014.5398 31.2136 31.2983 PRESSURE: 286120 -408.655 272.902 -39.3114 247.838 -564.86 -36.3218 -70.6025 21.518 -781.005 GPRESSURE: 286120 -384.267 218.182 23.0674 229.278 -582.015 5.42529 -23.0163 22.6141 -715.377 PRESSAVG: 286120 2.85052 23.092 31.1216 7.29915 61.3117 12.8062 6.42237 51.9149 -99.8713 GPRESSAVG: 286120 8.90157 13.1608 21.205 11.1977 53.394 16.1259 9.92943 58.7193 -97.8677 TIMING: 286120 CPU: 908.234, 0.00311374/step Wall: 908.234, 0.00311375/step, 0.184991 hours remaining, 238.640625 MB of memory in use. ENERGY: 286120 4020.6013 20607.0250 14659.3028 273.2548 -203032.6649 2859.4954 116.7896 0.0000 52027.3043 -108468.8917 299.0016 -160496.1960 -108102.4709 299.7336 -584.8398 -560.5532 768034.0621 -11.9030 -11.8574 PRESSURE: 286160 -107.544 24.0631 -16.0811 -4.41779 -392.94 -85.2915 -24.3346 -19.7525 -188.361 GPRESSURE: 286160 -160.167 -152.757 135.724 4.88428 -280.671 -60.4507 -37.8453 -40.6694 -174.806 PRESSAVG: 286160 17.2831 3.21754 -25.51 -30.5168 -120.213 -98.1021 -52.853 -42.1328 -0.193906 GPRESSAVG: 286160 6.85532 6.19694 -10.0444 -24.8757 -106.605 -98.9257 -56.3104 -53.4201 -2.99307 TIMING: 286160 CPU: 908.359, 0.00311981/step Wall: 908.359, 0.0031198/step, 0.185316 hours remaining, 238.640625 MB of memory in use. ENERGY: 286160 4017.0457 20636.8686 14623.8731 227.4935 -202976.7224 2839.6820 105.0400 0.0000 51985.2715 -108541.4479 298.7601 -160526.7195 -108181.8692 298.6313 -229.6148 -205.2148 767287.4502 -34.3747 -34.2476 PRESSURE: 286200 286.21 -34.6237 185.721 -45.6485 245.477 18.7392 237.807 54.5546 122.977 GPRESSURE: 286200 344.059 -74.8172 197.011 -89.145 268.08 -67.1493 109.654 196.107 107.843 PRESSAVG: 286200 20.7228 -21.726 -51.7405 -37.3671 -51.12 -25.8728 -26.4583 36.5454 52.7091 GPRESSAVG: 286200 30.441 -20.486 -63.5906 -45.3553 -59.7029 -25.214 -26.09 33.6502 50.4027 TIMING: 286200 CPU: 908.484, 0.0031286/step Wall: 908.484, 0.0031286/step, 0.185804 hours remaining, 238.640625 MB of memory in use. ENERGY: 286200 4041.0625 20614.3228 14637.1592 243.6970 -203154.6705 3070.1238 111.1792 0.0000 51926.0428 -108511.0833 298.4197 -160437.1261 -108149.3744 298.1853 218.2215 239.9940 765892.7430 7.4373 7.0469 PRESSURE: 286240 -119.037 211.416 -17.8895 158.451 -55.589 258.501 -8.80088 277.734 131.001 GPRESSURE: 286240 -60.1914 155.726 -51.3395 184.233 -4.74829 203.66 105.088 323.737 107.854 PRESSAVG: 286240 -122.669 32.947 -15.6231 0.901171 57.2761 58.6312 11.7323 86.2881 -37.5961 GPRESSAVG: 286240 -123.71 32.9763 -28.2967 5.22928 57.8832 57.1413 14.9156 94.7428 -36.4253 TIMING: 286240 CPU: 908.61, 0.00313779/step Wall: 908.61, 0.00313779/step, 0.186315 hours remaining, 238.640625 MB of memory in use. ENERGY: 286240 3979.0133 20649.7564 14678.1363 240.7360 -203158.9161 3100.4553 110.6085 0.0000 51940.1226 -108460.0876 298.5006 -160400.2102 -108101.5628 298.8458 -14.5415 14.3047 766304.5148 -34.3295 -34.0841 PRESSURE: 286280 44.8052 68.8961 -67.8464 -0.446993 80.939 -84.8399 -55.2193 -88.9753 -125.967 GPRESSURE: 286280 15.66 135.037 -8.55585 -135.287 128.08 -115.316 -97.8757 -135.747 -76.1946 PRESSAVG: 286280 -130.202 48.8306 -63.3734 -13.7403 118.191 49.73 -52.1503 64.616 -27.402 GPRESSAVG: 286280 -134.732 46.3053 -47.8095 -18.1725 119.301 51.603 -47.1537 61.1933 -24.7702 TIMING: 286280 CPU: 908.735, 0.0031303/step Wall: 908.735, 0.0031303/step, 0.185836 hours remaining, 238.640625 MB of memory in use. ENERGY: 286280 3981.2720 20581.7108 14648.6426 271.1896 -203342.6579 3065.4820 110.7011 0.0000 52264.2587 -108419.4012 300.3634 -160683.6599 -108036.7815 298.8048 -0.0741 22.5153 766811.8668 -13.1375 -13.4002 PRESSURE: 286320 -66.7483 211.186 73.5629 163.046 24.7025 246.553 6.48414 148.333 -62.0553 GPRESSURE: 286320 -40.6745 152.731 70.4517 147.747 11.1464 310.104 -51.1514 5.43663 -14.351 PRESSAVG: 286320 -30.8283 57.678 110.2 -3.88685 12.4084 93.1787 79.1631 33.6046 -24.6343 GPRESSAVG: 286320 -24.5528 60.3246 108.268 -0.195101 7.64761 99.4096 69.7645 29.6485 -26.2279 TIMING: 286320 CPU: 908.858, 0.00309031/step Wall: 908.858, 0.00309031/step, 0.183427 hours remaining, 238.640625 MB of memory in use. ENERGY: 286320 4063.3755 20572.5630 14618.0649 263.1882 -202945.7557 3004.8623 119.0247 0.0000 51917.5584 -108387.1185 298.3709 -160304.6769 -108017.1627 299.3410 -34.7004 -14.6263 766211.8510 -14.3514 -14.3777 PRESSURE: 286360 -101.035 -219.803 398.421 -226.248 5.60275 -131.579 346.821 -259.404 66.5635 GPRESSURE: 286360 -65.5423 -115.667 414.33 -198.226 85.8244 -173.699 300.49 -207.26 33.5649 PRESSAVG: 286360 -68.6248 -28.8997 61.6658 -54.6902 33.4656 41.6648 -0.87817 -77.5988 78.3162 GPRESSAVG: 286360 -74.4851 -24.2282 65.153 -53.6984 36.2219 39.4692 9.33031 -76.0664 80.6371 TIMING: 286360 CPU: 908.982, 0.00309378/step Wall: 908.982, 0.00309378/step, 0.183599 hours remaining, 238.640625 MB of memory in use. ENERGY: 286360 3957.1021 20550.6266 14765.9163 254.5349 -203289.5845 3209.6211 116.2293 0.0000 52069.7087 -108365.8455 299.2453 -160435.5541 -108006.1654 299.2066 -9.6230 17.9490 765792.7208 14.3857 14.1246 PRESSURE: 286400 15.4274 37.2104 -139.895 83.8408 134.146 -98.9652 -130.52 -191.256 -29.4604 GPRESSURE: 286400 -91.6237 23.8368 -216.586 -39.9884 184.617 -35.2172 -48.7677 -106.45 95.7807 PRESSAVG: 286400 -16.6367 -51.9378 174.689 -30.1105 27.3923 82.7463 157.452 -31.0337 31.5614 GPRESSAVG: 286400 -8.74277 -55.9283 168.743 -38.0362 24.6166 76.5324 147.194 -20.8192 26.1594 TIMING: 286400 CPU: 909.106, 0.00309693/step Wall: 909.106, 0.00309692/step, 0.183751 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286400 3948.4219 20596.8325 14739.9216 258.1447 -203316.8628 3142.3590 115.5525 0.0000 52226.8881 -108288.7426 300.1486 -160515.6307 -107918.3195 299.5933 40.0375 62.9247 766373.6147 14.1057 14.0111 PRESSURE: 286440 0.607097 30.8005 -181.513 77.2792 -18.5218 -29.6508 -149.249 -127.066 -361.975 GPRESSURE: 286440 -75.7465 173.917 -199.581 117.893 95.142 -51.9824 77.515 -129.848 -312.35 PRESSAVG: 286440 -96.1145 -60.3819 -87.1816 -14.5582 69.2688 45.9839 -68.3615 -50.66 -43.0961 GPRESSAVG: 286440 -106.112 -59.0335 -84.5218 -8.45389 78.9461 41.2177 -65.9842 -63.8883 -42.9456 TIMING: 286440 CPU: 909.23, 0.00309905/step Wall: 909.23, 0.00309905/step, 0.183843 hours remaining, 238.640625 MB of memory in use. ENERGY: 286440 3992.8449 20422.3874 14753.6589 279.3588 -203123.2966 2998.1533 109.7339 0.0000 52293.4109 -108273.7484 300.5310 -160567.1594 -107909.7373 300.0665 -126.6298 -97.6514 766151.1081 -23.3139 -23.3704 PRESSURE: 286480 80.903 8.77077 93.4065 48.2662 32.9365 -126.782 151.706 -196.355 -242.782 GPRESSURE: 286480 199.497 -0.961701 174.766 -100.216 -7.14536 -45.0055 191.881 -67.0536 -259.074 PRESSAVG: 286480 -68.4613 -23.3056 87.5152 22.5795 114.769 -40.1923 131.398 -134.548 35.9283 GPRESSAVG: 286480 -58.3935 -29.0904 87.3311 22.0488 102.376 -37.768 140.003 -126.373 37.8784 TIMING: 286480 CPU: 909.355, 0.00312411/step Wall: 909.355, 0.00312412/step, 0.185295 hours remaining, 238.640625 MB of memory in use. ENERGY: 286480 3993.1213 20546.0323 14760.7046 252.5064 -203056.7923 2968.9414 110.2818 0.0000 52149.3654 -108275.8391 299.7031 -160425.2044 -107900.8315 299.7398 -42.9809 -22.2406 766801.8399 27.4119 27.2870 PRESSURE: 286520 337.952 -53.4517 -37.9991 -54.9828 -9.4927 61.1988 22.6709 65.2051 27.2157 GPRESSURE: 286520 233.151 -36.0256 -30.4608 25.1702 134.864 64.7558 13.3613 -37.9248 59.5494 PRESSAVG: 286520 118.144 -81.844 -43.9338 -61.9005 45.1429 -2.29578 14.8478 -29.8311 -17.3249 GPRESSAVG: 286520 115.246 -71.3049 -44.6198 -62.6185 48.1697 -2.55455 15.6215 -33.0128 -17.1883 TIMING: 286520 CPU: 909.478, 0.00308257/step Wall: 909.478, 0.00308257/step, 0.182797 hours remaining, 238.640625 MB of memory in use. ENERGY: 286520 3990.6946 20712.0393 14786.3055 253.8956 -203221.9256 3213.9789 108.8256 0.0000 51838.5424 -108317.6436 297.9168 -160156.1860 -107959.2312 299.0257 118.5584 142.5216 766371.9245 48.6541 48.7426 PRESSURE: 286560 380.507 5.57407 -277.924 -72.4645 318.65 -294.784 -257.09 -289.893 301.045 GPRESSURE: 286560 536.872 2.69789 -311.73 -178.632 279.184 -234.914 -281.821 -339.319 258.245 PRESSAVG: 286560 52.2171 -50.0518 -87.1448 -88.7706 -28.3613 -63.9458 -31.8008 -51.8958 -41.0821 GPRESSAVG: 286560 58.5073 -64.5839 -87.2004 -91.2223 -31.2307 -58.855 -46.6272 -37.0949 -43.2689 TIMING: 286560 CPU: 909.602, 0.00309583/step Wall: 909.602, 0.00309583/step, 0.183548 hours remaining, 238.640625 MB of memory in use. ENERGY: 286560 3984.8559 20406.3014 14833.6097 245.5258 -203937.0983 3804.3163 107.7515 0.0000 52127.8873 -108426.8504 299.5797 -160554.7377 -108058.2733 298.8356 333.4005 358.1003 764830.6822 -5.7421 -5.3308 PRESSURE: 286600 290.704 41.2626 340.785 -63.3142 39.9806 -37.6787 297.811 14.3077 283.691 GPRESSURE: 286600 304.761 150.864 283.213 7.53256 81.9487 47.608 240.777 -50.9632 300.893 PRESSAVG: 286600 -11.6986 43.4723 -9.31073 -55.2486 -72.3385 -9.82804 -23.5421 10.8235 50.516 GPRESSAVG: 286600 -20.9133 45.861 -8.94301 -43.412 -66.9688 -6.28072 -19.4352 -16.8642 53.0323 TIMING: 286600 CPU: 909.725, 0.00308046/step Wall: 909.725, 0.00308046/step, 0.182603 hours remaining, 238.640625 MB of memory in use. ENERGY: 286600 3987.6473 20363.6650 14783.8561 257.2571 -203307.6111 3303.3919 108.9884 0.0000 52064.0646 -108438.7407 299.2129 -160502.8053 -108078.5864 299.3894 204.7920 229.2011 766132.1437 -11.1737 -11.6166 PRESSURE: 286640 258.458 125.61 180.022 18.5991 92.5986 -398.382 95.2923 -372.06 31.9354 GPRESSURE: 286640 266.297 40.0768 182.971 -56.332 168.501 -255.332 145.313 -260.59 28.3195 PRESSAVG: 286640 98.7631 48.1418 120.432 -59.1477 -17.5124 -80.5101 47.8589 -29.6417 -8.3551 GPRESSAVG: 286640 104.399 49.4287 121.35 -74.8063 -17.1036 -90.529 57.4716 2.70746 -11.2993 TIMING: 286640 CPU: 909.849, 0.00308282/step Wall: 909.849, 0.00308281/step, 0.182708 hours remaining, 238.640625 MB of memory in use. ENERGY: 286640 3883.6176 20543.6885 14681.3464 254.0030 -203435.9275 3149.8595 116.2600 0.0000 52432.2310 -108374.9215 301.3288 -160807.1525 -108016.1810 298.7002 127.6640 154.3724 767637.9291 24.2985 25.3319 PRESSURE: 286680 55.5546 94.7859 179.761 17.7123 -148.218 -41.4409 107.23 -57.3379 -152.348 GPRESSURE: 286680 -1.86942 103.144 106.679 -58.3358 -33.1073 -17.299 125.181 -14.5452 -137.582 PRESSAVG: 286680 -55.8577 -4.46864 108.19 -92.8386 1.55419 -7.42776 32.1132 -11.2567 -54.9063 GPRESSAVG: 286680 -57.6968 -4.67156 116.632 -81.8533 0.0306096 -7.89672 25.3876 -23.1844 -51.4526 TIMING: 286680 CPU: 909.972, 0.00308958/step Wall: 909.972, 0.00308958/step, 0.183075 hours remaining, 238.640625 MB of memory in use. ENERGY: 286680 4012.0301 20587.1517 14706.4779 259.9604 -203316.0533 3287.4289 111.9702 0.0000 52105.2752 -108245.7589 299.4497 -160351.0341 -107879.9406 299.7330 -81.6707 -57.5195 767318.0849 -36.4032 -36.3729 PRESSURE: 286720 138.851 -28.667 68.6332 -68.4325 252.243 -149.526 24.8371 -236.742 20.2718 GPRESSURE: 286720 214.752 -52.721 -4.32121 -151.816 249.94 -134.936 6.64749 -287.471 6.95391 PRESSAVG: 286720 -61.2815 89.3964 45.7207 19.6484 90.9279 21.9509 -5.53446 -30.1017 -27.3942 GPRESSAVG: 286720 -56.6409 90.8983 28.7536 9.36931 91.8727 26.7518 -0.404914 -34.5222 -34.7432 TIMING: 286720 CPU: 910.096, 0.0031044/step Wall: 910.096, 0.00310441/step, 0.183919 hours remaining, 238.640625 MB of memory in use. ENERGY: 286720 3967.0279 20649.6230 14642.6717 235.4266 -203081.8599 3398.3007 117.5915 0.0000 51810.5387 -108260.6797 297.7559 -160071.2185 -107895.7159 299.7129 137.1221 157.2155 766864.0096 0.7507 0.1629 PRESSURE: 286760 100.75 -151.632 92.7474 -145.937 124.783 116.874 61.5756 22.7846 213.045 GPRESSURE: 286760 85.5006 -168.933 82.1951 -36.1551 197.647 87.8009 144.602 -61.2565 229.874 PRESSAVG: 286760 -31.9302 -57.2188 45.2324 -68.8037 7.0391 90.4089 -11.7704 -5.79586 132.211 GPRESSAVG: 286760 -34.4623 -54.2906 52.3012 -60.4197 3.22753 94.0057 -19.0372 -3.74299 138.301 TIMING: 286760 CPU: 910.22, 0.00309354/step Wall: 910.22, 0.00309354/step, 0.183241 hours remaining, 238.640625 MB of memory in use. ENERGY: 286760 4020.5830 20465.8486 14716.7254 266.1595 -203400.5140 3361.7296 119.1868 0.0000 52314.6191 -108135.6620 300.6528 -160450.2811 -107768.6249 299.4687 146.1926 171.0072 767387.3135 35.7733 35.6886 PRESSURE: 286800 -197.708 49.8895 151.038 74.777 286.911 -37.6761 216.593 -101.224 113.878 GPRESSURE: 286800 -119.716 -49.135 112.272 7.25073 280.34 -16.6785 171.881 -7.52893 114.463 PRESSAVG: 286800 -36.1792 -116.05 -9.06636 -101.933 88.3917 59.1581 15.6331 -19.2759 -30.6259 GPRESSAVG: 286800 -39.7753 -118.843 -10.5433 -108.25 90.9486 52.8273 18.0311 -27.9722 -28.2831 TIMING: 286800 CPU: 910.344, 0.00310714/step Wall: 910.344, 0.00310715/step, 0.184012 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286800 3980.1759 20613.7590 14713.3720 248.4949 -203502.6420 3404.3251 109.2169 0.0000 52320.0825 -108113.2158 300.6842 -160433.2983 -107744.6655 300.2750 67.6936 91.6957 767694.0200 7.1955 7.6301 PRESSURE: 286840 15.8136 -115.198 -249.066 -61.8603 -28.2043 -169.292 -145.177 -191.524 -23.551 GPRESSURE: 286840 22.3813 -139.823 -216.149 -28.8453 7.25617 -142.767 -65.5199 -179.891 27.9297 PRESSAVG: 286840 -45.6846 -33.5456 -5.71853 13.7552 18.5388 2.28308 79.0671 -46.7788 -16.8005 GPRESSAVG: 286840 -43.3622 -35.3155 -1.19176 19.9063 15.5069 7.10312 85.8116 -40.8146 -16.6884 TIMING: 286840 CPU: 910.468, 0.00309259/step Wall: 910.468, 0.00309258/step, 0.183115 hours remaining, 238.640625 MB of memory in use. ENERGY: 286840 3935.3479 20491.9425 14725.7232 231.7773 -203297.0604 3392.0342 105.9801 0.0000 52264.1455 -108150.1097 300.3628 -160414.2552 -107788.3897 300.0334 -11.9805 19.1891 768343.3646 -14.6488 -14.8479 PRESSURE: 286880 161.47 55.3317 341.469 122.189 -261.91 134.807 419.562 153.88 85.0113 GPRESSURE: 286880 113.705 4.19178 321.155 120.126 -193.844 92.6487 418.997 156.059 146.64 PRESSAVG: 286880 -13.788 31.9502 -35.4582 93.7139 -50.6078 -39.9861 46.8221 -32.207 -56.874 GPRESSAVG: 286880 -13.7115 38.2162 -44.9527 88.2538 -49.0223 -48.1485 35.0683 -29.889 -58.033 TIMING: 286880 CPU: 910.592, 0.00310683/step Wall: 910.592, 0.00310683/step, 0.183924 hours remaining, 238.640625 MB of memory in use. ENERGY: 286880 3984.4637 20433.7480 14716.8653 241.2716 -203178.5202 3260.1720 112.8356 0.0000 52286.9876 -108142.1765 300.4940 -160429.1641 -107773.5118 300.2083 -5.1431 22.1668 768823.1967 -40.4232 -40.2556 PRESSURE: 286920 263.798 -11.1131 -57.2478 51.6184 309.961 -203.989 -10.7148 -157.204 23.7104 GPRESSURE: 286920 261.203 -17.7858 -5.2464 -23.3358 364.765 -270.756 -100.133 47.1835 66.2565 PRESSAVG: 286920 23.7036 -5.38871 -11.9049 67.5778 -51.1973 -70.44 61.5251 -35.8711 -1.20486 GPRESSAVG: 286920 19.8567 -11.8385 -5.45095 67.5478 -49.2603 -64.329 69.847 -31.24 0.467784 TIMING: 286920 CPU: 910.717, 0.00311988/step Wall: 910.717, 0.00311988/step, 0.184662 hours remaining, 238.640625 MB of memory in use. ENERGY: 286920 3993.0645 20431.7380 14703.4347 247.8099 -203378.6620 3387.6186 112.0942 0.0000 52372.7657 -108130.1363 300.9870 -160502.9020 -107762.6519 300.1733 199.1563 230.7415 767145.9934 -9.5662 -9.6453 PRESSURE: 286960 -39.1377 41.5673 -38.4878 41.3921 -599.77 219.394 -46.5237 180.407 -220.635 GPRESSURE: 286960 -23.0268 17.1199 -2.72768 -13.7679 -533.724 306.816 -76.3034 207.831 -218.333 PRESSAVG: 286960 7.53259 -5.32788 -66.25 28.3811 -21.0013 64.9858 -56.2586 68.6545 -24.6022 GPRESSAVG: 286960 12.343 8.27451 -58.4644 20.4457 -18.9406 63.0634 -55.1499 66.3074 -31.3377 TIMING: 286960 CPU: 910.841, 0.00310559/step Wall: 910.841, 0.00310559/step, 0.183782 hours remaining, 238.640625 MB of memory in use. ENERGY: 286960 4074.4975 20553.2867 14698.5460 219.3996 -203192.2485 3162.4292 111.1290 0.0000 52224.3338 -108148.6267 300.1340 -160372.9605 -107789.5396 300.5380 -286.5143 -258.3616 766910.7371 -12.6903 -12.6451 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 109.713 75.1966 -276.949 -4.04878 -264.332 -99.5233 -326.571 -186.875 83.1092 GPRESSURE: 287000 140.004 22.5895 -189.449 -32.7214 -204.985 -241.842 -318.177 -159.884 80.1975 PRESSAVG: 287000 116.33 86.6787 19.0508 38.7715 12.8117 -16.6994 -5.75005 -87.2899 81.1006 GPRESSAVG: 287000 115.915 84.466 15.3429 39.3521 8.77581 -24.8355 -14.132 -75.8216 86.2426 TIMING: 287000 CPU: 911.03, 0.00471008/step Wall: 911.03, 0.00471008/step, 0.27868 hours remaining, 238.765625 MB of memory in use. ENERGY: 287000 4059.8825 20563.1226 14688.5723 261.3742 -203348.8090 3271.6156 115.3577 0.0000 52225.2857 -108163.5985 300.1394 -160388.8842 -107793.0494 299.9873 -23.8366 5.0723 766039.0920 70.0808 70.3110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 287000 PRESSURE: 287040 4.93449 -77.4823 118.15 -146.863 440.526 161.502 53.9119 97.313 151.951 GPRESSURE: 287040 49.8466 -102.365 45.3497 -111.122 455.658 239.365 -17.7788 128.599 180.02 PRESSAVG: 287040 -14.5029 35.6676 -106.457 -42.1176 -24.3256 24.085 -158.974 -63.3184 -1.88091 GPRESSAVG: 287040 -9.07403 29.365 -110.944 -32.0779 -24.1524 32.5822 -163.59 -76.8984 -6.52372 TIMING: 287040 CPU: 911.17, 0.00349311/step Wall: 911.17, 0.00349311/step, 0.206637 hours remaining, 238.765625 MB of memory in use. ENERGY: 287040 4060.0710 20728.6693 14663.8654 249.8941 -203261.6817 3120.9442 119.6799 0.0000 52200.3228 -108118.2350 299.9960 -160318.5578 -107757.6395 300.2996 199.1371 228.5080 766238.0384 -13.5698 -13.2501 PRESSURE: 287080 -181.193 14.0067 -104.847 -37.6463 139.908 -96.0181 -119.937 -108.443 160.896 GPRESSURE: 287080 -137.583 45.3898 -48.4041 -58.0939 221.622 -190.132 -69.3143 -63.5802 117.176 PRESSAVG: 287080 -102.784 -4.48137 8.33649 -63.0645 92.9935 23.0937 -37.8227 -18.0829 -30.3376 GPRESSAVG: 287080 -109.843 -6.01696 2.95936 -74.5793 91.3701 19.7923 -30.6757 -9.04502 -23.4884 TIMING: 287080 CPU: 911.294, 0.00311244/step Wall: 911.294, 0.00311244/step, 0.184083 hours remaining, 238.765625 MB of memory in use. ENERGY: 287080 4018.2770 20647.8668 14678.4710 238.7520 -203068.2919 2827.9179 108.9906 0.0000 52389.1817 -108158.8349 301.0813 -160548.0166 -107789.6243 300.9696 39.8703 67.0716 766279.7668 -13.3761 -13.9872 PRESSURE: 287120 200.004 -308.645 90.2365 -333.107 -217.275 53.0468 107.502 25.3415 -89.8622 GPRESSURE: 287120 202.059 -280.572 66.5597 -190.018 -164.768 107.879 188.882 91.6234 -64.2602 PRESSAVG: 287120 -44.2693 -57.9033 -22.7325 -91.7921 43.3388 -59.4219 -25.5272 -68.713 -45.897 GPRESSAVG: 287120 -40.7202 -48.0421 -26.3637 -81.3451 41.4305 -57.8275 -22.028 -74.1438 -47.6143 TIMING: 287120 CPU: 911.417, 0.00308242/step Wall: 911.417, 0.00308242/step, 0.182274 hours remaining, 238.765625 MB of memory in use. ENERGY: 287120 4003.3411 20526.2063 14747.8697 257.4217 -202990.2134 3152.4031 116.3102 0.0000 51932.8596 -108253.8017 298.4589 -160186.6613 -107881.5437 299.4122 -35.7112 -8.9894 767011.2096 -15.6092 -15.6347 PRESSURE: 287160 -394.22 207.021 -163.513 192.661 -438.31 111.207 -89.3227 36.6085 114.723 GPRESSURE: 287160 -340.146 234.99 -253.885 140.744 -372.618 89.0008 -116.401 -16.7893 64.0498 PRESSAVG: 287160 57.1798 -37.1971 35.6862 -59.2891 -64.0623 20.3719 95.4157 -38.4015 23.1434 GPRESSAVG: 287160 52.2571 -53.0843 35.4022 -60.3031 -57.1776 19.1695 91.5568 -34.7205 19.7468 TIMING: 287160 CPU: 911.541, 0.0030937/step Wall: 911.541, 0.0030937/step, 0.182906 hours remaining, 238.765625 MB of memory in use. ENERGY: 287160 4006.0131 20458.8961 14759.7213 258.4720 -202811.6102 2710.5548 114.8354 0.0000 52276.6124 -108226.5050 300.4344 -160503.1175 -107860.9133 299.4193 -239.2692 -216.2379 767303.2336 5.4203 4.9421 PRESSURE: 287200 203.876 124.898 74.078 116.583 -468.635 177.631 85.5354 65.399 -42.7279 GPRESSURE: 287200 192.516 191.722 106.349 -44.0639 -343.472 204.476 156.603 144.431 -83.5794 PRESSAVG: 287200 52.0662 20.4521 -8.48238 6.97801 -37.6749 76.2861 31.9082 -12.493 22.9634 GPRESSAVG: 287200 55.6829 34.6158 -14.5274 9.0816 -42.1683 81.9548 34.1898 -21.6764 25.3875 TIMING: 287200 CPU: 911.665, 0.00310594/step Wall: 911.665, 0.00310594/step, 0.183596 hours remaining, 238.765625 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: 287200 4000.1381 20456.1559 14751.6971 271.7314 -202770.6799 2769.3593 104.2263 0.0000 52218.9748 -108198.3970 300.1032 -160417.3717 -107840.0064 299.8447 -102.4957 -78.1782 766063.7556 12.4516 12.9674 PRESSURE: 287240 -197.317 197.086 0.117427 213.337 -166.414 172.589 1.99707 102.332 -16.4156 GPRESSURE: 287240 -133.703 283.783 -8.1102 122.84 -181.247 131.841 24.0431 55.3721 18.3153 PRESSAVG: 287240 38.4827 100.076 41.2904 112.603 -14.646 -6.28623 44.8876 -105.752 -15.9218 GPRESSAVG: 287240 34.7708 86.7464 50.6322 115.797 -17.1208 -4.60198 54.5357 -101.206 -11.208 TIMING: 287240 CPU: 911.789, 0.00309826/step Wall: 911.789, 0.00309826/step, 0.183107 hours remaining, 238.765625 MB of memory in use. ENERGY: 287240 4039.8982 20521.3663 14720.5805 246.4752 -202902.7237 2902.4069 95.3197 0.0000 52095.1230 -108281.5540 299.3914 -160376.6770 -107919.0574 299.4641 -126.7156 -98.8785 765536.9010 2.6383 2.1473 PRESSURE: 287280 -269.22 -110.41 -53.3249 -117.057 62.3289 196.106 -39.9269 138.243 -308.718 GPRESSURE: 287280 -221.451 14.326 -113.86 11.6611 123.891 276.361 23.2532 47.8998 -323.278 PRESSAVG: 287280 -51.16 48.626 -65.0451 54.5933 -51.9336 53.6475 -56.0132 -27.8376 3.53644 GPRESSAVG: 287280 -48.4576 51.2602 -53.5122 52.2052 -49.5822 50.7571 -74.6035 -33.6035 -1.21928 TIMING: 287280 CPU: 911.913, 0.00308902/step Wall: 911.913, 0.00308902/step, 0.182527 hours remaining, 238.765625 MB of memory in use. ENERGY: 287280 4046.7097 20511.0423 14723.5908 231.9970 -202853.9701 2909.1406 101.9970 0.0000 51980.8243 -108348.6684 298.7345 -160329.4927 -107987.6835 299.5594 -171.8699 -140.2793 765709.3929 -33.1857 -33.0864 PRESSURE: 287320 114.454 -1.12303 45.6841 11.1132 -219.61 163.326 -5.49174 136.865 351.572 GPRESSURE: 287320 57.9695 44.7408 39.4309 -23.7277 -179.744 102.222 1.76645 119.597 425.066 PRESSAVG: 287320 107.019 -48.8332 -59.8955 -44.0152 -80.7534 81.0834 -69.3533 57.2031 0.11215 GPRESSAVG: 287320 101.864 -42.3956 -67.043 -48.4783 -75.1746 83.9765 -67.0231 57.7326 -2.61202 TIMING: 287320 CPU: 912.038, 0.00312372/step Wall: 912.038, 0.00312372/step, 0.184542 hours remaining, 238.765625 MB of memory in use. ENERGY: 287320 3931.3925 20617.3189 14679.0382 258.1929 -203065.2105 2930.7768 113.8235 0.0000 52161.6171 -108373.0507 299.7735 -160534.6678 -108013.2462 299.0927 82.1390 101.0972 766091.5157 8.7927 8.0258 PRESSURE: 287360 326.309 -171.365 73.8193 -195.322 -37.7462 157.611 30.4035 127.711 181.367 GPRESSURE: 287360 387.249 -153.927 -4.04084 -203.742 41.8021 148.165 57.7203 142.411 136.039 PRESSAVG: 287360 45.7234 -86.5932 60.4223 -83.9412 55.2972 58.9036 -2.21588 19.3257 75.1326 GPRESSAVG: 287360 54.5716 -89.6263 50.9105 -79.1924 41.8157 59.5862 8.5978 14.3662 81.2889 TIMING: 287360 CPU: 912.162, 0.00311391/step Wall: 912.162, 0.00311391/step, 0.183928 hours remaining, 238.765625 MB of memory in use. ENERGY: 287360 3998.8429 20543.0408 14678.6610 229.4090 -203006.7655 3041.4763 113.3136 0.0000 52142.0073 -108260.0146 299.6608 -160402.0219 -107892.5183 299.6459 156.6434 188.3634 765020.9062 58.7177 59.2254 PRESSURE: 287400 181.324 34.5023 203.926 -23.8714 39.6911 183.16 210.899 220.494 -233.617 GPRESSURE: 287400 149.822 75.7719 209.259 53.9125 89.3182 18.833 294.621 313.645 -179.166 PRESSAVG: 287400 65.1525 -9.31617 83.6652 -58.6655 -89.0339 -29.5266 68.7015 -32.8149 -31.9479 GPRESSAVG: 287400 56.9619 -13.5115 90.3702 -57.2382 -80.9545 -38.2213 60.2562 -21.3925 -30.9411 TIMING: 287400 CPU: 912.286, 0.00309902/step Wall: 912.286, 0.00309902/step, 0.183014 hours remaining, 238.765625 MB of memory in use. ENERGY: 287400 4008.9714 20625.4274 14660.2038 254.7575 -203001.4745 2864.8026 114.2752 0.0000 52091.7283 -108381.3084 299.3719 -160473.0366 -108014.4736 300.1264 -4.2005 19.9914 765492.3782 -18.6098 -18.3112 PRESSURE: 287440 -85.2746 51.3007 -86.0322 19.4959 -3.95997 -151.049 -74.768 -63.0447 5.38993 GPRESSURE: 287440 -110.635 124.81 -130.526 -126.813 119.554 -115.569 -88.2129 22.3313 4.22258 PRESSAVG: 287440 2.08567 -20.4231 2.01177 -70.7463 -37.5745 -34.2829 7.35816 31.3609 59.0338 GPRESSAVG: 287440 3.71496 -17.9131 3.79508 -70.7713 -38.6474 -24.3617 4.83893 25.8514 58.0295 TIMING: 287440 CPU: 912.41, 0.0030957/step Wall: 912.41, 0.0030957/step, 0.182784 hours remaining, 238.765625 MB of memory in use. ENERGY: 287440 4021.6333 20575.9600 14628.2395 251.6380 -203286.0251 3219.2922 113.9403 0.0000 52103.2701 -108372.0517 299.4382 -160475.3218 -108013.8693 299.6725 -27.9482 4.3805 764740.8120 7.8483 7.6990 PRESSURE: 287480 61.421 50.5856 153.659 58.0362 143.095 -165.595 201.946 -65.6359 1.57178 GPRESSURE: 287480 58.5616 -15.0581 150.808 90.3311 97.8762 -168.228 167.422 -163.171 110.498 PRESSAVG: 287480 -60.0784 13.2404 -12.79 -1.03543 73.5558 -94.425 18.0739 3.91762 25.0291 GPRESSAVG: 287480 -58.4627 19.4757 -16.2695 -2.64553 74.1467 -105.319 24.7979 -4.07126 22.3041 TIMING: 287480 CPU: 912.534, 0.0030917/step Wall: 912.534, 0.00309171/step, 0.182514 hours remaining, 238.765625 MB of memory in use. ENERGY: 287480 4042.6035 20635.4861 14658.3748 265.0627 -203222.8518 2982.3674 111.0691 0.0000 52230.3853 -108297.5027 300.1687 -160527.8881 -107939.4711 299.2095 68.6958 88.9787 765252.7213 12.8355 12.6627 PRESSURE: 287520 -119.208 106.125 40.1679 166.414 53.1832 -65.289 32.7941 66.4953 -88.7243 GPRESSURE: 287520 -75.4999 125.652 22.9656 151.067 136.525 -81.993 8.36263 67.1127 -138.235 PRESSAVG: 287520 -23.9495 3.94555 -42.2192 43.5913 35.0819 -183.931 -9.32257 -51.3768 -3.82526 GPRESSAVG: 287520 -18.8821 -3.38064 -32.7474 33.4551 31.0573 -182.369 -11.6507 -38.2948 -4.1503 TIMING: 287520 CPU: 912.657, 0.00308618/step Wall: 912.657, 0.00308618/step, 0.182153 hours remaining, 238.765625 MB of memory in use. ENERGY: 287520 4045.2836 20661.1963 14700.3336 242.8664 -203081.3162 2989.3175 106.0696 0.0000 52044.0749 -108292.1743 299.0980 -160336.2492 -107932.2757 299.4914 -51.5829 -25.7369 765116.3524 2.4357 2.6750 PRESSURE: 287560 -254.999 -10.7217 53.149 47.9197 -164.022 -241.972 -6.21927 -145.347 -4.5406 GPRESSURE: 287560 -146.239 19.9083 144.47 66.3494 -180.975 -220.035 -14.6568 -108.179 -32.1512 PRESSAVG: 287560 -9.69507 -36.9645 62.9041 26.4648 55.5645 -93.1887 25.1691 24.4124 -26.7243 GPRESSAVG: 287560 -11.634 -37.1259 59.5826 41.3675 57.9278 -99.4095 16.8221 18.1414 -26.3354 TIMING: 287560 CPU: 912.781, 0.00308568/step Wall: 912.781, 0.00308568/step, 0.182089 hours remaining, 238.765625 MB of memory in use. ENERGY: 287560 4018.8901 20634.6728 14736.9190 243.5521 -203253.4390 2992.4924 111.7864 0.0000 52265.1435 -108249.9828 300.3685 -160515.1263 -107899.8504 299.9834 -141.1870 -119.7884 765009.5174 6.3817 6.6528 PRESSURE: 287600 237.177 210.513 43.3197 272.147 -172.502 -53.0146 -11.3355 -83.1823 -285.643 GPRESSURE: 287600 139.265 300.648 -62.2229 53.2672 -139.159 -28.583 -39.4852 -95.1574 -144.987 PRESSAVG: 287600 79.7425 24.7849 54.3746 90.8712 -58.9381 -129.83 -12.0672 -95.0814 -23.5217 GPRESSAVG: 287600 81.5114 23.9998 47.7702 83.2532 -59.9288 -118.12 0.12613 -96.4496 -23.4196 TIMING: 287600 CPU: 912.905, 0.00310014/step Wall: 912.905, 0.00310014/step, 0.182908 hours remaining, 238.765625 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: 287600 3933.7521 20624.5254 14686.2367 268.4926 -203234.1631 3105.3980 107.5173 0.0000 52348.4035 -108159.8375 300.8470 -160508.2410 -107791.5073 300.4772 -73.6561 -48.2935 764934.2687 -0.9058 -0.6123 PRESSURE: 287640 176.498 -136.161 39.5377 -93.6655 167.082 6.08443 17.9897 -84.4072 -100.249 GPRESSURE: 287640 238.175 -179.785 72.4345 -31.5672 184.125 -34.6792 136.467 -113.922 -107.736 PRESSAVG: 287640 31.6546 -73.5072 72.0046 -22.622 25.9969 13.5935 32.7404 -49.3408 52.0007 GPRESSAVG: 287640 26.5059 -73.1274 80.1538 -17.9693 32.6776 8.22551 37.1853 -48.9541 49.6646 TIMING: 287640 CPU: 913.029, 0.00309546/step Wall: 913.029, 0.00309546/step, 0.182597 hours remaining, 238.765625 MB of memory in use. ENERGY: 287640 3982.4995 20584.2385 14691.2284 270.8355 -202885.3122 2979.1549 109.9902 0.0000 52037.0183 -108230.3470 299.0575 -160267.3653 -107860.8907 300.1974 81.1104 104.8549 765600.5465 36.5507 36.2827 PRESSURE: 287680 -193.137 -57.0085 -195.424 -16.972 219.637 -19.6867 -216.596 -116.369 -235.582 GPRESSURE: 287680 -149.106 -40.2374 -204.518 -32.4015 211.662 -47.6044 -250.616 -108.098 -194.54 PRESSAVG: 287680 30.5124 -88.3487 -22.0311 -41.1934 -8.45149 40.0969 -47.8141 -67.1495 34.8228 GPRESSAVG: 287680 35.2889 -90.7074 -22.3831 -51.8932 -16.0611 46.4397 -61.9968 -69.0511 38.7145 TIMING: 287680 CPU: 913.153, 0.00311456/step Wall: 913.153, 0.00311456/step, 0.18369 hours remaining, 238.765625 MB of memory in use. ENERGY: 287680 4077.5555 20488.5150 14669.0975 244.3171 -203262.3742 3151.2172 118.8249 0.0000 52269.4511 -108243.3960 300.3933 -160512.8471 -107884.4875 299.8112 -69.6940 -43.9949 765323.9433 18.9613 19.3141 PRESSURE: 287720 -119.578 119.193 -247.23 139.282 -132.031 -253.929 -242.94 -328.754 -128.282 GPRESSURE: 287720 -79.7596 191.674 -115.365 92.06 -86.0685 -239.573 -147.187 -273.178 -143.788 PRESSAVG: 287720 67.2347 25.2217 -101.337 56.6197 -49.0317 -63.1434 -107.738 -160.025 1.02517 GPRESSAVG: 287720 63.0191 34.4435 -102.747 70.2207 -40.3505 -59.9838 -101.855 -165.631 -3.26085 TIMING: 287720 CPU: 913.277, 0.00310588/step Wall: 913.277, 0.00310588/step, 0.183143 hours remaining, 238.765625 MB of memory in use. ENERGY: 287720 4009.9054 20739.4021 14718.0331 256.9261 -202909.2720 2914.4624 111.8311 0.0000 51868.2117 -108290.5002 298.0873 -160158.7119 -107928.0510 299.0127 -126.6301 -103.2053 765840.5049 6.4094 6.4693 PRESSURE: 287760 82.6725 -14.0399 34.724 -2.82203 200.168 244.524 24.2432 193.415 188.908 GPRESSURE: 287760 51.619 -116.095 -30.9344 -68.2654 151.985 72.0867 163.08 178.931 346.723 PRESSAVG: 287760 -60.5245 -22.9242 53.7972 -12.4999 1.72503 -164.964 57.5815 -221.201 -39.0061 GPRESSAVG: 287760 -60.2535 -35.6919 41.6346 -16.2508 0.0630221 -170.035 67.5409 -220.017 -37.7804 TIMING: 287760 CPU: 913.402, 0.00311497/step Wall: 913.402, 0.00311497/step, 0.183645 hours remaining, 238.765625 MB of memory in use. ENERGY: 287760 3991.2529 20409.4435 14727.7673 234.3979 -202998.4228 3024.0421 108.9613 0.0000 52150.0386 -108352.5192 299.7070 -160502.5578 -107979.4906 299.2487 157.2496 183.4426 764701.3017 -32.6019 -32.6570 PRESSURE: 287800 -51.8679 -384.92 311.908 -344.336 221.373 -214.971 234.319 -229.291 -82.7472 GPRESSURE: 287800 -10.1112 -291.382 353.358 -268.093 244.358 -195.447 92.851 -301.482 -51.1912 PRESSAVG: 287800 8.78761 -58.6374 124.571 -31.3747 -4.00682 -46.9653 78.3019 -66.0161 5.49691 GPRESSAVG: 287800 12.0639 -57.6227 138.592 -36.578 -6.09483 -49.4883 63.1977 -61.4173 2.2882 TIMING: 287800 CPU: 913.526, 0.00309526/step Wall: 913.526, 0.00309526/step, 0.182449 hours remaining, 238.765625 MB of memory in use. ENERGY: 287800 3957.3330 20547.1753 14694.5920 245.1991 -202767.8426 2820.0802 110.8247 0.0000 52083.9770 -108308.6614 299.3273 -160392.6384 -107938.9675 299.4681 28.9195 61.0184 766340.4397 3.4259 2.7524 PRESSURE: 287840 -270.172 102.355 -39.5254 116.874 -104.874 -23.4799 -116.288 -52.426 -393.33 GPRESSURE: 287840 -191.674 107.839 -92.4047 -35.9749 -97.1936 -84.4619 -78.3356 -145.995 -400.489 PRESSAVG: 287840 -56.4637 11.9173 145.673 44.5976 8.85855 -50.7215 62.7839 -84.5588 -54.5533 GPRESSAVG: 287840 -62.087 10.4761 140.983 53.9334 8.04324 -48.2362 76.2153 -81.0652 -47.9484 TIMING: 287840 CPU: 913.65, 0.0030949/step Wall: 913.65, 0.0030949/step, 0.182393 hours remaining, 238.765625 MB of memory in use. ENERGY: 287840 4024.9894 20616.0163 14685.2208 226.7782 -202841.1398 2934.6809 118.8226 0.0000 51890.7710 -108343.8606 298.2170 -160234.6316 -107983.6429 298.8676 -256.1252 -229.7854 766967.7774 -34.0528 -33.9974 PRESSURE: 287880 -67.744 -111.867 204.858 -153.367 -267.908 145.384 179.887 102.791 58.1449 GPRESSURE: 287880 -53.8545 -62.4849 179.576 -83.0087 -210.714 134.157 114.642 75.9115 44.2024 PRESSAVG: 287880 99.7857 -40.3919 9.86129 -56.9664 -50.2431 62.38 -31.9641 24.9795 6.52626 GPRESSAVG: 287880 107.342 -34.8692 12.3473 -57.6533 -57.308 52.9389 -47.262 24.8964 6.7215 TIMING: 287880 CPU: 913.773, 0.00307938/step Wall: 913.773, 0.00307938/step, 0.181444 hours remaining, 238.765625 MB of memory in use. ENERGY: 287880 4000.3596 20537.8828 14678.8914 231.1828 -203245.2629 3128.8851 110.2098 0.0000 52155.6399 -108402.2114 299.7392 -160557.8514 -108036.0117 299.4796 -92.5024 -73.4555 766487.2088 18.6896 18.9185 PRESSURE: 287920 -299.551 -33.0941 -53.2225 -120.222 -627.745 129.203 1.13937 111.245 -453.302 GPRESSURE: 287920 -378.292 -51.5383 -14.5974 -168.049 -583.473 88.8181 -59.7266 254.84 -318.928 PRESSAVG: 287920 -5.16693 17.3961 -77.8783 -52.3284 -85.1615 61.2589 -62.7076 39.9195 -19.1311 GPRESSAVG: 287920 -5.03205 14.7921 -77.1218 -60.0216 -80.2621 66.4482 -53.57 44.4695 -23.5952 TIMING: 287920 CPU: 913.896, 0.00309326/step Wall: 913.896, 0.00309326/step, 0.182228 hours remaining, 238.765625 MB of memory in use. ENERGY: 287920 3987.3791 20570.9946 14726.5876 266.7095 -202817.5972 2673.6074 118.8736 0.0000 52007.8289 -108465.6164 298.8897 -160473.4454 -108104.5742 299.8719 -460.1991 -426.8977 767071.3488 -36.4865 -36.2965 PRESSURE: 287960 46.4988 76.4946 -251 28.1465 -308.424 -150.037 -213.704 -140.405 64.2494 GPRESSURE: 287960 115.811 -14.7194 -247.403 73.3474 -346.291 -147.312 -198.676 -131.306 114.149 PRESSAVG: 287960 117.917 -64.3081 -100.987 -138.055 -87.6323 13.6613 -43.0558 16.6129 55.6571 GPRESSAVG: 287960 112.401 -64.7064 -108.817 -137.431 -88.5226 18.5257 -47.4766 9.78173 62.0315 TIMING: 287960 CPU: 914.02, 0.00307964/step Wall: 914.02, 0.00307964/step, 0.181391 hours remaining, 238.765625 MB of memory in use. ENERGY: 287960 4027.0312 20417.1853 14704.7178 227.2521 -202994.1277 2889.1734 115.0298 0.0000 52210.0075 -108403.7308 300.0516 -160613.7383 -108041.8779 299.3632 -65.8918 -38.7771 766142.7543 28.6472 28.6367 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 -0.736123 -291.487 15.0259 -269.431 -145.271 -47.7727 35.2599 -37.4006 -177.574 GPRESSURE: 288000 0.125933 -200.042 -22.4899 -286.948 -85.0091 83.4446 111.126 -194.833 -152.962 PRESSAVG: 288000 -3.40085 -11.3207 35.202 -25.5852 -14.4464 -107.47 65.3392 -93.776 -13.8451 GPRESSAVG: 288000 0.366271 -14.5747 36.8356 -6.13232 -10.8331 -103.987 75.2643 -89.3869 -21.4899 TIMING: 288000 CPU: 914.242, 0.00555303/step Wall: 914.242, 0.00555303/step, 0.327012 hours remaining, 238.890625 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: 288000 4052.5819 20657.6891 14737.0826 261.5488 -203137.8990 3036.4049 108.3865 0.0000 51855.7242 -108428.4810 298.0156 -160284.2052 -108065.1156 299.0591 -107.8606 -79.2817 765243.6386 -10.5641 -10.6523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 288000 PRESSURE: 288040 134.364 42.0547 -39.1464 94.4378 26.8937 -179.099 -25.1567 -184.52 26.9777 GPRESSURE: 288040 138.861 68.1715 -126.309 76.7758 112.038 -136.522 58.8912 -139.636 6.33633 PRESSAVG: 288040 26.7896 -12.5404 66.1672 34.8494 -128.172 4.45483 77.2662 4.21603 -66.8674 GPRESSAVG: 288040 23.7203 -5.99616 72.7547 16.0511 -128.59 -5.6823 66.1032 -8.11816 -63.4472 TIMING: 288040 CPU: 914.431, 0.00472069/step Wall: 914.431, 0.00472069/step, 0.277944 hours remaining, 238.890625 MB of memory in use. ENERGY: 288040 3951.2245 20548.8938 14722.8065 262.1911 -203314.2371 3162.0865 110.0674 0.0000 52068.6265 -108488.3407 299.2391 -160556.9672 -108128.0005 298.7512 62.7451 85.7451 765608.1844 -56.0831 -56.1055 PRESSURE: 288080 -10.6969 -108.593 64.6621 -77.6666 71.2225 207.565 97.678 220.764 133.772 GPRESSURE: 288080 71.7991 -80.8474 57.2976 -117.613 63.9939 223.266 26.7401 203.982 146.333 PRESSAVG: 288080 -16.3286 -17.7678 -76.9827 33.9167 -110.744 -68.8356 -63.4278 -74.4208 27.3219 GPRESSAVG: 288080 -13.3957 -10.2051 -76.1681 30.7789 -114.526 -71.9668 -64.3396 -64.9908 28.9621 TIMING: 288080 CPU: 914.554, 0.00308835/step Wall: 914.554, 0.00308835/step, 0.181801 hours remaining, 238.890625 MB of memory in use. ENERGY: 288080 3984.6974 20548.0528 14797.1628 233.1543 -203171.5318 3119.1360 116.0464 0.0000 51924.5903 -108448.6918 298.4113 -160373.2821 -108086.5632 298.5347 64.7659 94.0421 766752.4095 -33.2501 -32.9867 PRESSURE: 288120 -242.906 104.525 -47.3494 104.919 -75.9212 -86.3962 36.5216 -112.695 567.048 GPRESSURE: 288120 -129.621 164.425 -6.89276 191.708 -57.0573 -145.345 8.62063 -112.743 521.359 PRESSAVG: 288120 9.96116 10.3142 -52.2854 22.43 33.3037 -41.1617 11.4892 -47.4571 35.0483 GPRESSAVG: 288120 13.2273 8.28403 -56.4376 23.36 29.6855 -41.4703 15.7862 -44.3854 36.7141 TIMING: 288120 CPU: 914.678, 0.00308618/step Wall: 914.678, 0.00308618/step, 0.181639 hours remaining, 238.890625 MB of memory in use. ENERGY: 288120 4014.4350 20433.9765 14732.5750 250.4105 -203205.3610 3276.9312 111.6067 0.0000 52035.2022 -108350.2241 299.0470 -160385.4263 -107982.9228 298.4606 82.7403 111.5601 765279.1275 26.1044 26.5423 PRESSURE: 288160 -249.623 46.8316 -0.823757 87.8634 -187.365 -124.229 37.6166 -186.031 133.233 GPRESSURE: 288160 -190.201 78.9836 -100.406 99.4282 -124.762 -121.457 86.7868 -163.518 98.8342 PRESSAVG: 288160 27.4154 31.0625 -24.0594 52.4512 -46.4344 -67.3982 31.0991 -112.149 -53.0668 GPRESSAVG: 288160 27.7882 28.9365 -21.3376 59.303 -43.3953 -66.278 30.8611 -119.365 -57.428 TIMING: 288160 CPU: 914.801, 0.00309371/step Wall: 914.801, 0.00309371/step, 0.182048 hours remaining, 238.890625 MB of memory in use. ENERGY: 288160 4030.5625 20482.2783 14755.0481 234.7500 -203224.8990 2893.8733 113.1637 0.0000 52364.8437 -108350.3794 300.9415 -160715.2231 -107984.3917 299.6380 -101.2516 -72.0430 764576.0876 -24.0286 -24.3450 PRESSURE: 288200 -97.3376 -40.5607 -114.114 -13.1294 1.65028 100.698 -0.524711 -25.3175 -61.9051 GPRESSURE: 288200 -92.3294 -44.7564 -94.716 -130.89 34.6367 36.8403 -11.6454 -87.7236 -11.6037 PRESSAVG: 288200 49.8249 -70.789 -125.043 -32.4332 -43.4456 87.8109 -53.8364 4.68961 -38.9603 GPRESSAVG: 288200 41.334 -72.8912 -125.431 -36.4408 -39.0274 87.2128 -57.5327 11.2863 -33.7831 TIMING: 288200 CPU: 914.925, 0.00308959/step Wall: 914.925, 0.00308958/step, 0.181771 hours remaining, 238.890625 MB of memory in use. ENERGY: 288200 3967.5631 20585.4706 14731.2516 236.4236 -202983.4159 2969.3278 105.5849 0.0000 51919.6757 -108468.1186 298.3831 -160387.7943 -108110.9990 299.4816 -52.5308 -23.0988 765061.2278 -10.8604 -10.4922 PRESSURE: 288240 -135.234 13.3479 -35.2973 8.23094 167.352 -99.5815 84.87 -245.463 -77.1692 GPRESSURE: 288240 -67.4027 159.766 -0.342724 -84.8271 185.498 -20.984 57.7644 -216.829 -81.711 PRESSAVG: 288240 33.4935 -60.0683 -153.811 -48.3937 -20.7072 52.6037 -26.7631 -89.3305 -19.3398 GPRESSAVG: 288240 34.217 -57.5807 -162.823 -50.8935 -23.7184 56.0432 -23.5762 -85.1909 -17.1682 TIMING: 288240 CPU: 915.049, 0.00309702/step Wall: 915.049, 0.00309702/step, 0.182174 hours remaining, 238.890625 MB of memory in use. ENERGY: 288240 3985.8828 20518.7028 14723.1278 237.9153 -203149.9959 3015.3457 114.5184 0.0000 52065.1177 -108489.3855 299.2189 -160554.5031 -108115.1740 299.0783 -15.0171 12.1282 765347.2562 -2.1845 -2.2232 PRESSURE: 288280 -11.1814 110.997 -81.2629 122.117 139.782 174.083 -42.2605 48.7729 16.2445 GPRESSURE: 288280 100.777 54.3187 -53.6506 10.2639 189.797 154.352 -9.04521 -100.656 -52.1544 PRESSAVG: 288280 -17.3837 -8.00511 -106.953 -10.4246 -29.8811 123.411 -30.6982 -16.8761 -31.9957 GPRESSAVG: 288280 -14.5473 -5.26955 -98.0799 -5.72502 -26.0244 124.812 -30.1412 -26.3883 -36.2382 TIMING: 288280 CPU: 915.173, 0.00310795/step Wall: 915.173, 0.00310795/step, 0.182782 hours remaining, 238.890625 MB of memory in use. ENERGY: 288280 3932.0237 20517.3946 14705.2114 255.3339 -202975.3341 3107.4317 119.9288 0.0000 51857.0713 -108480.9386 298.0233 -160338.0100 -108114.0065 298.4294 48.2818 79.4731 764455.7869 -26.4201 -25.6033 LDB: ============= START OF LOAD BALANCING ============== 928.369 LDB: ============== END OF LOAD BALANCING =============== 928.369 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 928.37 PRESSURE: 288320 -6.81997 -110.225 -153.46 -117.616 -12.1119 76.7931 -158.799 5.88093 208.805 GPRESSURE: 288320 -8.38097 -72.5877 -45.1283 -120.193 55.5207 154.198 -219.769 -47.3819 224.168 PRESSAVG: 288320 15.1432 -61.6908 39.2298 -53.6968 -77.3118 24.2002 53.8818 -80.5445 48.0293 GPRESSAVG: 288320 16.3982 -49.5013 33.1585 -54.5505 -71.2989 25.1579 50.3425 -77.0426 39.4725 TIMING: 288320 CPU: 915.299, 0.0031517/step Wall: 915.299, 0.0031517/step, 0.18532 hours remaining, 238.582031 MB of memory in use. ENERGY: 288320 3972.4105 20521.6598 14757.7447 240.5661 -203252.9281 3142.3991 111.9104 0.0000 52013.8589 -108492.3787 298.9244 -160506.2376 -108133.6156 298.5153 63.2910 90.4358 765613.6380 -4.7131 -5.1428 PRESSURE: 288360 -89.4199 149.768 -57.0824 101.946 -274.674 -8.06747 -108.953 11.8037 84.9452 GPRESSURE: 288360 -29.8895 -20.7563 66.1152 111.799 -317.526 14.7793 -79.151 93.9437 143.601 PRESSAVG: 288360 17.9868 31.2795 48.3941 -7.00626 -35.0935 90.8527 20.2249 68.8587 9.74074 GPRESSAVG: 288360 15.1878 7.96211 55.8298 4.14341 -42.5863 91.1837 30.3616 71.4981 19.4102 TIMING: 288360 CPU: 915.424, 0.00312277/step Wall: 915.424, 0.00312277/step, 0.183584 hours remaining, 238.785156 MB of memory in use. ENERGY: 288360 3963.7282 20560.4195 14732.1472 253.1681 -203171.6453 2990.4739 109.4785 0.0000 52154.8429 -108407.3868 299.7346 -160562.2297 -108051.4292 299.2329 -93.0497 -67.9383 765665.2145 -2.4553 -2.6627 LDB: ============= START OF LOAD BALANCING ============== 928.681 LDB: Largest compute 7010 load 0.029622 is 15.1% of average load 0.195916 LDB: Average compute 0.004397 is 2.2% of average load 0.195916 LDB: TIME 928.685 LOAD: AVG 0.195916 MAX 0.218397 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.785 MB LDB: TIME 928.685 LOAD: AVG 0.195916 MAX 0.218397 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.785 MB LDB: TIME 928.685 LOAD: AVG 0.195916 MAX 0.218397 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.785 MB LDB: ============== END OF LOAD BALANCING =============== 928.687 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 928.692 PRESSURE: 288400 -336.081 -20.3554 85.7386 -59.0662 -393.246 -187.084 -1.01541 -112.063 -88.6303 GPRESSURE: 288400 -356.148 12.2325 4.74387 91.9503 -273.496 -230.66 -33.0289 -53.5486 -113.653 PRESSAVG: 288400 79.2403 40.1409 -15.9552 -0.215245 -48.3528 -179.815 -89.6724 -109.528 3.86081 GPRESSAVG: 288400 82.4911 50.3075 -17.1194 -20.4637 -44.6601 -171.38 -95.0734 -118.175 -2.33677 TIMING: 288400 CPU: 915.559, 0.00337901/step Wall: 915.559, 0.00337901/step, 0.198611 hours remaining, 237.050781 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: 288400 3997.5930 20524.8245 14654.1184 268.8038 -203207.1796 2930.5465 116.7854 0.0000 52212.4175 -108502.0905 300.0655 -160714.5080 -108130.1593 299.0307 -272.6527 -247.7657 766935.0030 11.5828 11.8314 PRESSURE: 288440 90.0763 265.308 25.1814 258.535 -278.299 204.204 -36.8211 239.823 242.479 GPRESSURE: 288440 90.6631 186.649 24.694 208.911 -241.718 184.204 -38.0653 216.017 279.307 PRESSAVG: 288440 24.2967 192.262 41.027 164.04 40.4628 -34.6878 -42.6537 16.86 44.2381 GPRESSAVG: 288440 17.2337 187.921 39.767 171.345 37.7652 -42.9204 -50.377 19.9206 53.9059 TIMING: 288440 CPU: 915.683, 0.00309933/step Wall: 915.683, 0.00309933/step, 0.182137 hours remaining, 237.050781 MB of memory in use. ENERGY: 288440 3972.7471 20677.4311 14612.3366 227.6069 -203043.3285 3069.4654 111.1175 0.0000 51860.6441 -108511.9799 298.0438 -160372.6240 -108154.1377 299.7366 18.0856 42.7507 767091.4722 36.3325 36.3016 PRESSURE: 288480 -138.963 61.3471 -19.9797 100.491 -118.875 -32.338 -50.0237 -8.89833 76.1697 GPRESSURE: 288480 -68.7052 10.0396 -31.6939 166.803 -79.7505 -37.8883 -34.3075 -69.9473 53.2901 PRESSAVG: 288480 73.9717 22.3631 -9.85536 34.0648 -38.7224 9.70342 -57.8562 57.2349 -49.6583 GPRESSAVG: 288480 84.2012 17.3255 -5.97836 38.9166 -39.2537 14.9253 -57.7718 53.5022 -59.1199 TIMING: 288480 CPU: 915.808, 0.00313041/step Wall: 915.808, 0.00313041/step, 0.183929 hours remaining, 237.050781 MB of memory in use. ENERGY: 288480 4033.2081 20474.2789 14673.7124 257.6522 -203152.3219 2843.5972 112.2084 0.0000 52202.3962 -108555.2685 300.0079 -160757.6647 -108189.9030 299.0671 -60.5561 -31.7219 766574.5005 -4.8030 -4.7241 PRESSURE: 288520 356.106 -91.3951 120.98 -16.4024 28.3804 30.8832 107.839 38.7431 283.847 GPRESSURE: 288520 332.136 -139.538 239.368 -102.161 28.3514 45.7461 87.017 -19.4327 363.096 PRESSAVG: 288520 -19.8111 -36.3556 14.62 26.2884 -23.1058 -33.9007 -10.9186 -22.2341 -21.9863 GPRESSAVG: 288520 -29.1828 -26.9129 7.18498 19.1878 -23.3068 -41.8705 0.0338237 -12.297 -13.7289 TIMING: 288520 CPU: 915.933, 0.00310303/step Wall: 915.933, 0.00310303/step, 0.182286 hours remaining, 237.050781 MB of memory in use. ENERGY: 288520 3896.8830 20574.9146 14702.2913 235.4901 -203468.6714 3372.1991 119.7600 0.0000 52003.2891 -108563.8442 298.8636 -160567.1333 -108213.0775 299.1263 222.7777 241.1946 764607.6509 -21.6344 -22.0728 PRESSURE: 288560 -89.7407 -120.968 -227.424 -81.3977 -226.068 29.2057 -175.787 5.3932 -236.612 GPRESSURE: 288560 -54.0502 -99.0873 -183.476 -45.7412 -132.92 29.5208 -138.234 -75.7247 -275.263 PRESSAVG: 288560 47.9965 -11.6848 -30.7075 50.8554 -120.587 -22.1706 -8.17234 -32.7694 -9.31932 GPRESSAVG: 288560 51.8942 -5.68713 -31.6938 43.0174 -121.71 -20.4098 -9.32066 -41.7471 -12 TIMING: 288560 CPU: 916.057, 0.00309981/step Wall: 916.057, 0.00309981/step, 0.182062 hours remaining, 237.117188 MB of memory in use. ENERGY: 288560 4008.2829 20502.2805 14629.7504 239.5874 -203365.7274 3013.7931 113.1742 0.0000 52148.0078 -108710.8510 299.6953 -160858.8588 -108360.1503 299.0266 -184.1401 -154.0777 765099.3231 -27.3034 -27.2721 PRESSURE: 288600 -283.793 -297.096 -6.08343 -301.246 93.5297 8.05409 -3.25997 20.3247 158.946 GPRESSURE: 288600 -225.165 -351.07 41.6561 -240.264 53.5395 -28.2651 -82.5681 -6.58056 204.36 PRESSAVG: 288600 62.637 -65.835 -41.8622 -59.4939 29.3922 -4.63895 1.23591 -0.235975 31.9789 GPRESSAVG: 288600 62.1772 -73.6076 -38.9741 -42.7528 28.5399 -5.73118 -3.95021 10.5131 32.9597 TIMING: 288600 CPU: 916.18, 0.00308824/step Wall: 916.18, 0.00308823/step, 0.181348 hours remaining, 237.117188 MB of memory in use. ENERGY: 288600 4018.8684 20489.0393 14696.7824 248.0464 -203523.8984 3324.5276 109.5009 0.0000 51955.2985 -108681.8348 298.5878 -160637.1333 -108322.0599 299.2649 -10.4390 10.9116 764399.5869 41.3361 41.2256 PRESSURE: 288640 48.5958 -39.6254 -210.317 -78.5618 -173.755 -309.421 -218.24 -315.21 -36.2149 GPRESSURE: 288640 122.341 -14.2345 -196.394 -15.3385 -114.314 -222.701 -220.55 -195.212 -57.2301 PRESSAVG: 288640 185.147 16.2223 -0.250547 -8.83318 10.5782 -99.3157 -7.69114 -88.0109 -18.4054 GPRESSAVG: 288640 193.311 16.2121 2.84598 -13.9053 9.05947 -90.3577 1.24613 -99.341 -25.5829 TIMING: 288640 CPU: 916.305, 0.00311119/step Wall: 916.305, 0.0031112/step, 0.182662 hours remaining, 237.117188 MB of memory in use. ENERGY: 288640 3954.4408 20510.8615 14643.6069 230.3303 -203228.1917 3110.9395 110.6309 0.0000 51929.7317 -108737.6501 298.4409 -160667.3818 -108375.3861 299.2721 -53.7913 -16.4011 765852.6015 59.1067 58.9293 PRESSURE: 288680 94.6761 126.161 -49.9919 118.382 -314.661 71.2433 -16.5326 26.1225 -264.577 GPRESSURE: 288680 58.776 55.2454 -25.7102 106.346 -293.631 14.1963 -26.3561 26.7607 -183.916 PRESSAVG: 288680 -53.3695 50.9179 8.41172 23.9368 -97.2201 -21.5551 26.5342 -52.1826 -19.0974 GPRESSAVG: 288680 -68.1441 50.7445 3.27928 30.6288 -85.5567 -35.0974 26.039 -34.0308 -15.2192 TIMING: 288680 CPU: 916.428, 0.00308617/step Wall: 916.428, 0.00308617/step, 0.181158 hours remaining, 237.117188 MB of memory in use. ENERGY: 288680 3946.3181 20448.8046 14673.7786 225.3993 -203202.0575 2998.6578 114.0965 0.0000 52059.4488 -108735.5539 299.1864 -160795.0027 -108367.8108 298.3111 -161.5208 -139.5902 766513.4135 -56.5623 -56.3067 PRESSURE: 288720 -85.5147 -71.5994 -204.803 6.62768 -6.96453 -9.07373 -257.265 -15.8483 462.834 GPRESSURE: 288720 14.7496 -10.5819 -89.3285 114.757 33.2331 14.6729 -172.792 -15.6214 422.236 PRESSAVG: 288720 6.06675 -2.04922 75.5872 28.6307 -49.7884 -69.3163 61.126 -90.5478 -56.7824 GPRESSAVG: 288720 17.8088 7.88312 81.8332 14.3548 -63.9868 -58.3384 59.2863 -113.185 -53.6509 TIMING: 288720 CPU: 916.552, 0.00309792/step Wall: 916.552, 0.00309792/step, 0.181814 hours remaining, 237.117188 MB of memory in use. ENERGY: 288720 3934.8767 20527.0137 14748.1524 241.2362 -203614.2834 3107.7964 120.1828 0.0000 52321.0944 -108613.9307 300.6900 -160935.0251 -108252.4954 299.1080 123.4516 156.7395 765706.5081 -33.5013 -33.2763 PRESSURE: 288760 -56.5935 25.3343 40.5295 118.494 -119.993 3.77414 3.28076 -39.8058 88.3347 GPRESSURE: 288760 -95.4264 -60.2646 209.482 -0.0620032 -64.4425 -34.8223 -6.84113 -24.3375 134.259 PRESSAVG: 288760 28.9213 -27.3154 60.7203 63.8755 -76.5224 -97.6018 18.2958 -117.929 -53.2534 GPRESSAVG: 288760 18.0503 -41.1022 63.9457 66.6821 -62.2074 -100.59 7.71233 -106.73 -56.8833 TIMING: 288760 CPU: 916.676, 0.00309056/step Wall: 916.676, 0.00309056/step, 0.181347 hours remaining, 237.187500 MB of memory in use. ENERGY: 288760 4024.3176 20532.0765 14754.5016 235.1174 -203020.1688 2868.4335 124.7549 0.0000 51997.8253 -108483.1420 298.8322 -160480.9674 -108125.3353 299.3196 -29.4174 -8.5368 766629.5300 -33.6182 -33.6801 PRESSURE: 288800 -335.554 -13.1885 202.456 53.6541 -103.318 -17.5913 207.97 -131.235 -293.954 GPRESSURE: 288800 -201.573 10.1268 171.785 50.3779 -104.054 0.724652 109.345 21.6855 -334.989 PRESSAVG: 288800 -89.3398 -11.6822 198.733 60.8092 85.1522 127.943 173.727 52.4408 -50.0402 GPRESSAVG: 288800 -81.9903 1.83199 188.574 62.8766 78.1377 132.687 191.23 46.3762 -50.1666 TIMING: 288800 CPU: 916.799, 0.00309043/step Wall: 916.799, 0.00309043/step, 0.181305 hours remaining, 237.187500 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: 288800 4035.5174 20488.7393 14751.9238 244.0804 -203096.7942 3032.5939 119.4017 0.0000 51963.8249 -108460.7129 298.6368 -160424.5377 -108099.9359 298.7025 -244.2752 -213.5388 765994.7966 -18.0759 -18.0064 PRESSURE: 288840 -204.411 76.7705 148.416 109.319 -167.914 156.958 178.564 32.9268 -304.844 GPRESSURE: 288840 -182.27 58.364 136.489 14.863 -167.87 214.525 155.755 -107.655 -252.129 PRESSAVG: 288840 -37.2486 -55.6539 22.0287 -2.32995 -23.9838 129.409 42.8796 12.733 -27.1843 GPRESSAVG: 288840 -44.202 -69.7132 30.1518 1.29624 -19.1783 129.892 30.5723 21.3856 -24.8373 TIMING: 288840 CPU: 916.922, 0.00306914/step Wall: 916.922, 0.00306913/step, 0.180022 hours remaining, 237.187500 MB of memory in use. ENERGY: 288840 3968.4180 20439.8132 14703.6163 240.7888 -202934.1594 2974.5089 111.8051 0.0000 52051.7852 -108443.4239 299.1423 -160495.2091 -108073.2697 298.4943 -225.7229 -200.7563 765001.4551 -29.4722 -29.4059 PRESSURE: 288880 -235.074 -198.318 -55.8213 -223.171 -200.609 -115.602 33.9277 -206.804 -182.351 GPRESSURE: 288880 -340.61 -80.7721 -55.2299 -219.026 -71.6332 -139.494 70.2875 -169.727 -148.364 PRESSAVG: 288880 15.0143 57.1192 -14.8736 54.8249 40.7454 105.822 46.9995 -8.04442 -21.8089 GPRESSAVG: 288880 15.5897 62.818 -17.6192 55.7986 34.7344 97.0954 52.1145 -16.1229 -18.8596 TIMING: 288880 CPU: 917.045, 0.00307778/step Wall: 917.045, 0.00307778/step, 0.180495 hours remaining, 237.187500 MB of memory in use. ENERGY: 288880 3976.9316 20610.6904 14732.5469 238.1460 -203289.8904 3122.9117 116.5685 0.0000 52046.2419 -108445.8533 299.1105 -160492.0952 -108080.2471 299.5065 -206.0114 -186.8691 765381.0920 11.3169 10.4882 PRESSURE: 288920 -417.822 44.9648 -317.689 2.96298 146.102 230.52 -219.796 199.676 77.4801 GPRESSURE: 288920 -287.814 10.2427 -350.608 -13.6899 145.316 145.977 -101.452 344.198 48.2802 PRESSAVG: 288920 27.0178 61.7701 -43.133 25.7243 -24.3149 88.78 42.9261 27.7745 58.9331 GPRESSAVG: 288920 29.3585 59.5687 -39.6276 26.7806 -18.9795 89.0731 35.9981 29.5986 53.3271 TIMING: 288920 CPU: 917.168, 0.00306881/step Wall: 917.168, 0.00306881/step, 0.179935 hours remaining, 237.187500 MB of memory in use. ENERGY: 288920 4021.4013 20398.1572 14673.0973 249.3898 -203550.8887 3324.0858 117.4805 0.0000 52199.2219 -108568.0548 299.9896 -160767.2768 -108204.5738 299.5172 -64.7466 -31.4060 765447.2860 20.5453 21.2354 PRESSURE: 288960 223.531 -84.1001 206.084 -101.452 -0.0570378 -65.3012 309.702 -85.5288 -81.1804 GPRESSURE: 288960 232.502 -35.8729 250.557 -76.3854 17.4551 -72.1503 166.744 8.9386 -16.0678 PRESSAVG: 288960 -51.5498 26.9703 -80.0323 -10.5417 31.267 123.924 23.6321 111.124 0.757335 GPRESSAVG: 288960 -50.8791 26.9433 -89.4859 -12.0854 29.4493 126.447 33.0542 111.846 1.61499 TIMING: 288960 CPU: 917.291, 0.00307853/step Wall: 917.291, 0.00307853/step, 0.180471 hours remaining, 237.187500 MB of memory in use. ENERGY: 288960 3964.2796 20539.0442 14658.2449 249.4346 -202958.5634 3087.4502 120.5810 0.0000 51880.4547 -108459.0742 298.1577 -160339.5289 -108110.0065 299.0687 47.4312 77.9631 766148.4780 -6.5085 -6.6049 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: 289000 151.233 -31.4688 -162.096 -37.4332 192.298 -188.545 -80.2393 -204.262 -56.7039 GPRESSURE: 289000 204.384 -53.1716 -163.649 10.1136 219.246 -55.3864 51.9096 -224.293 -31.3994 PRESSAVG: 289000 -113.028 -5.58348 -42.6563 -6.39632 94.5341 39.336 64.4922 8.34311 -51.1598 GPRESSAVG: 289000 -115.159 -10.4426 -36.8549 -8.03408 93.9144 41.4484 59.0725 3.69506 -48.3865 TIMING: 289000 CPU: 917.504, 0.00532873/step Wall: 917.504, 0.00532873/step, 0.312323 hours remaining, 237.187500 MB of memory in use. ENERGY: 289000 3895.3069 20670.0772 14600.6154 246.7339 -203257.4031 3049.3786 118.6734 0.0000 52091.1897 -108585.4281 299.3688 -160676.6177 -108227.6008 299.0875 95.6088 130.7437 766843.3128 -23.2178 -23.2104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 289000 PRESSURE: 289040 -132.6 -169.634 -223.252 -159.952 109.67 116.231 -222.786 156.262 121.751 GPRESSURE: 289040 -79.6128 -18.9207 -222.778 -197.53 154.564 126.356 -194.817 119.619 94.8341 PRESSAVG: 289040 -21.1329 -64.9785 -140.078 -68.3807 138.016 164.392 -107.928 176.448 28.7743 GPRESSAVG: 289040 -13.1881 -53.9789 -139.548 -72.3748 133.232 162.24 -97.113 175.363 27.6715 TIMING: 289040 CPU: 917.647, 0.00357895/step Wall: 917.647, 0.00357895/step, 0.209726 hours remaining, 237.187500 MB of memory in use. ENERGY: 289040 3953.3414 20502.3069 14683.8731 231.8937 -202823.7367 2700.2683 112.3483 0.0000 52068.3639 -108571.3410 299.2376 -160639.7049 -108204.3515 299.5036 32.9402 56.5951 767112.0253 48.5523 49.2385 PRESSURE: 289080 109.712 280.05 95.0212 333.357 -198.692 -80.1926 40.9473 -61.198 -140.607 GPRESSURE: 289080 86.9255 244.607 6.30146 344.477 -124.529 -45.5677 103.961 -22.065 -114.166 PRESSAVG: 289080 -39.1535 36.3617 17.0203 75.948 46.4239 30.8726 -14.9272 69.1382 -39.7225 GPRESSAVG: 289080 -39.1041 37.8892 9.52878 74.5063 46.1248 30.154 -25.2168 67.3104 -39.7606 TIMING: 289080 CPU: 917.771, 0.00309398/step Wall: 917.771, 0.00309398/step, 0.181273 hours remaining, 237.187500 MB of memory in use. ENERGY: 289080 4047.3270 20449.9644 14701.1487 245.9132 -203458.2869 3159.6570 114.1887 0.0000 52124.5628 -108615.5252 299.5606 -160740.0880 -108250.7996 299.4009 -76.5289 -50.5899 765071.1804 -10.8174 -10.9133 PRESSURE: 289120 -36.5368 118.494 257.274 167.143 10.0625 -122.595 214.287 -192.903 -337.917 GPRESSURE: 289120 49.1736 67.0068 276.514 140.31 -98.1285 -100.897 214.548 -84.6335 -244.869 PRESSAVG: 289120 51.1939 51.2281 80.3562 104.248 15.9937 47.2274 20.5544 29.5852 10.7292 GPRESSAVG: 289120 50.4696 45.5591 86.4942 103.903 16.8016 46.4118 23.017 34.4049 10.791 TIMING: 289120 CPU: 917.895, 0.00310381/step Wall: 917.895, 0.00310381/step, 0.181814 hours remaining, 237.187500 MB of memory in use. ENERGY: 289120 4047.2767 20429.8152 14631.7399 261.9901 -203327.7584 3142.4942 118.7407 0.0000 51946.9086 -108748.7931 298.5396 -160695.7017 -108390.6248 299.2355 -121.4639 -97.9411 764911.7845 25.9723 26.0208 PRESSURE: 289160 114.8 -84.0767 35.5332 -68.4109 -6.53946 -46.0266 52.3905 -193.598 -374.967 GPRESSURE: 289160 50.0154 -209.729 21.9562 -81.7707 63.5341 -73.7902 150.796 -133.753 -306.591 PRESSAVG: 289160 -26.4795 0.671725 109.247 35.3188 108.097 -89.6504 104.315 -217.647 15.4501 GPRESSAVG: 289160 -34.716 -3.80381 109.2 43.6951 114.745 -92.0617 96.8776 -218.885 16.8383 TIMING: 289160 CPU: 918.019, 0.00310595/step Wall: 918.019, 0.00310595/step, 0.181905 hours remaining, 237.187500 MB of memory in use. ENERGY: 289160 3941.2489 20596.8962 14683.4856 246.9608 -202858.4140 2844.6180 118.4849 0.0000 51760.2629 -108666.4567 297.4669 -160426.7196 -108308.5045 298.7165 -88.9022 -64.3472 764824.9815 32.3560 32.2890 PRESSURE: 289200 -297.878 130.336 -128.332 88.3251 152.04 -163.913 -137.722 -218.225 -126.224 GPRESSURE: 289200 -262.193 218.458 -86.7242 69.7487 65.9036 -146.767 -112.366 -147.375 -30.2276 PRESSAVG: 289200 -9.56646 102.093 129.746 86.3977 47.1896 29.3386 137.005 -89.9711 10.9478 GPRESSAVG: 289200 -4.69055 98.2968 129.277 88.8205 41.9105 35.3426 141.321 -82.8045 11.3719 TIMING: 289200 CPU: 918.142, 0.00306758/step Wall: 918.142, 0.00306758/step, 0.179624 hours remaining, 237.187500 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: 289200 3974.3983 20568.2123 14671.8742 233.6204 -203368.8567 3042.3273 111.2109 0.0000 52102.6234 -108664.5900 299.4345 -160767.2134 -108303.1507 299.0099 -90.6875 -75.5056 764103.5473 16.1903 16.1973 PRESSURE: 289240 40.269 169.881 -109.643 81.3903 211.84 -184.917 -131.207 -133.909 172.751 GPRESSURE: 289240 55.8261 130.251 -86.2834 119.995 261.634 -26.2995 -60.9411 -216.37 186.149 PRESSAVG: 289240 -54.5041 146.237 12.7862 76.8008 69.8335 -118.873 0.587041 -105.788 -40.4506 GPRESSAVG: 289240 -54.8229 161.287 16.9167 63.7993 75.7433 -131.268 0.786097 -104.457 -44.3059 TIMING: 289240 CPU: 918.265, 0.0030749/step Wall: 918.265, 0.0030749/step, 0.180019 hours remaining, 237.187500 MB of memory in use. ENERGY: 289240 4006.4682 20693.7869 14677.2805 242.2828 -203534.3491 3218.0140 105.3016 0.0000 51956.3876 -108634.8275 298.5941 -160591.2150 -108283.5675 299.6272 141.6201 167.8699 763642.2477 -8.3738 -7.7952 PRESSURE: 289280 -18.5034 271.226 -125.373 162.409 192.634 -98.1239 -96.7323 -10.2939 155.618 GPRESSURE: 289280 70.0594 204.443 -88.7673 134.308 151.45 -234.288 48.4496 136.54 172.961 PRESSAVG: 289280 -36.2549 120.901 99.7126 19.2772 87.388 -98.2376 96.5605 -29.2674 28.7618 GPRESSAVG: 289280 -39.0421 110.388 104.228 24.897 82.7852 -83.9725 101.582 -30.8074 34.6912 TIMING: 289280 CPU: 918.389, 0.00309851/step Wall: 918.389, 0.00309851/step, 0.181366 hours remaining, 237.187500 MB of memory in use. ENERGY: 289280 3980.5877 20519.8443 14676.3852 242.4830 -203386.3737 3253.0605 122.9536 0.0000 51933.7073 -108657.3520 298.4637 -160591.0593 -108306.1043 299.2195 109.9163 131.4901 764000.4718 26.6316 26.1448 PRESSURE: 289320 -99.432 -72.0449 -4.51715 -152.784 -398.596 -155.58 75.8446 -76.8471 -116.547 GPRESSURE: 289320 -63.3236 -139.6 -31.0212 -87.3824 -351.257 -185.254 4.15909 -47.7712 -111.822 PRESSAVG: 289320 83.498 152.845 -62.3379 52.497 -45.607 -11.5597 -3.43133 84.7392 56.3423 GPRESSAVG: 289320 86.9646 151.158 -68.5082 60.5435 -42.3376 -17.4399 -16.9699 78.1817 50.1779 TIMING: 289320 CPU: 918.512, 0.00307795/step Wall: 918.512, 0.00307796/step, 0.180129 hours remaining, 237.187500 MB of memory in use. ENERGY: 289320 3973.8775 20448.1184 14688.4239 242.8160 -202997.1089 2955.9959 116.5906 0.0000 51952.0276 -108619.2589 298.5690 -160571.2865 -108256.6425 299.5202 -204.8583 -175.4673 764602.9930 31.4111 31.6016 PRESSURE: 289360 -271.655 109.877 -24.0431 84.6898 -113.668 -199.432 21.278 -188.63 171.027 GPRESSURE: 289360 -272.444 -59.5947 -61.5046 4.88574 -52.0973 -173.764 -117.5 -189.279 171.144 PRESSAVG: 289360 84.2282 141.143 -119.207 89.5658 -107.363 -57.8665 -43.5636 -24.8274 10.4298 GPRESSAVG: 289360 83.6856 150.15 -124.092 77.8773 -110.18 -55.9977 -34.0896 -26.799 12.515 TIMING: 289360 CPU: 918.636, 0.00309033/step Wall: 918.636, 0.00309033/step, 0.180818 hours remaining, 237.187500 MB of memory in use. ENERGY: 289360 3978.8141 20454.4255 14716.6608 243.7810 -202961.3358 2930.2089 114.4301 0.0000 51885.9004 -108637.1149 298.1890 -160523.0153 -108275.5454 298.8181 -71.4320 -51.1323 765100.0860 -4.2350 -4.6598 PRESSURE: 289400 109.326 6.84836 -75.728 -7.69501 -154.419 23.8755 -43.4107 13.9389 132.504 GPRESSURE: 289400 176.382 130.675 -87.0908 -125.45 -85.1583 49.3312 -26.1879 -37.4385 61.0876 PRESSAVG: 289400 18.7666 50.5223 -103.904 27.2429 47.4655 19.4914 -73.2587 25.5175 2.72043 GPRESSAVG: 289400 21.9021 50.7082 -102.792 29.1519 48.4095 19.9901 -73.5678 19.46 0.197564 TIMING: 289400 CPU: 918.761, 0.00314257/step Wall: 918.761, 0.00314257/step, 0.18384 hours remaining, 237.187500 MB of memory in use. ENERGY: 289400 3983.8565 20381.6178 14728.7015 247.4222 -203018.7554 2743.5621 110.4529 0.0000 52142.7664 -108680.3759 299.6652 -160823.1424 -108308.2123 298.4744 29.1372 50.7704 766046.1646 22.9842 23.5030 PRESSURE: 289440 34.408 87.3929 90.7655 98.6501 -181.229 133.175 85.5857 100.102 167.629 GPRESSURE: 289440 99.4156 50.1496 134.426 95.636 -114.299 95.6247 126.431 102.177 112.833 PRESSAVG: 289440 57.3955 93.8534 87.2497 92.2125 -61.1006 71.7729 98.692 47.549 -47.1375 GPRESSAVG: 289440 52.7886 88.628 88.2348 96.2511 -61.7351 73.7731 99.9437 51.8422 -41.915 TIMING: 289440 CPU: 918.886, 0.00311629/step Wall: 918.886, 0.00311629/step, 0.182268 hours remaining, 237.187500 MB of memory in use. ENERGY: 289440 3955.8822 20317.2147 14662.4031 253.1186 -203085.5774 2946.2530 109.9763 0.0000 52185.7429 -108654.9867 299.9122 -160840.7296 -108282.4185 298.3307 6.9360 32.6498 764938.6651 -16.9475 -16.9538 PRESSURE: 289480 -117.462 -83.7635 200.838 -24.6337 -170.734 61.122 198.926 -33.2923 11.9053 GPRESSURE: 289480 -54.2695 -96.2388 205.443 143.189 -158.403 133.619 159.495 -32.697 18.5006 PRESSAVG: 289480 34.6874 -29.0113 12.805 13.5735 -76.0151 105.464 14.2195 43.4301 54.5322 GPRESSAVG: 289480 36.4065 -25.9312 10.0422 10.4185 -80.7201 98.6227 12.8289 45.8312 56.0247 TIMING: 289480 CPU: 919.01, 0.00310839/step Wall: 919.01, 0.00310839/step, 0.181772 hours remaining, 237.187500 MB of memory in use. ENERGY: 289480 3998.5229 20442.4381 14707.8390 251.2731 -203654.3361 3374.9818 121.5766 0.0000 52023.7709 -108733.9337 298.9813 -160757.7047 -108362.4697 298.2574 -92.0967 -64.7238 764891.6061 4.4015 3.9037 PRESSURE: 289520 62.7661 -68.5734 -5.26271 18.3279 -42.9076 380.591 -23.6946 235.692 -193.898 GPRESSURE: 289520 44.1926 -76.6639 12.1967 -70.3119 13.6473 424.259 -24.8064 91.4837 -149.288 PRESSAVG: 289520 5.66138 -92.7902 -9.56367 -29.3806 58.831 128.82 -28.0501 10.0366 -44.8816 GPRESSAVG: 289520 5.74841 -94.2727 -7.89091 -12.2474 60.6994 129.364 -27.5172 14.489 -46.8388 TIMING: 289520 CPU: 919.134, 0.00308898/step Wall: 919.134, 0.00308898/step, 0.180602 hours remaining, 237.187500 MB of memory in use. ENERGY: 289520 3914.5720 20412.3590 14709.8578 254.5115 -203279.8411 2961.6348 119.8221 0.0000 52078.3143 -108828.7695 299.2948 -160907.0838 -108467.5280 298.7989 -58.0132 -30.4827 765823.9657 6.5369 6.5363 PRESSURE: 289560 313.324 -147.458 82.9119 -60.8604 30.6043 177.084 60.4087 123.693 184.279 GPRESSURE: 289560 277.312 -133.629 15.8864 -46.0406 105.504 150.17 76.1258 96.6203 200.311 PRESSAVG: 289560 49.1447 -104.647 128.254 -11.1173 10.3069 135.889 101.147 19.276 -38.0682 GPRESSAVG: 289560 44.9898 -103.947 131.147 -27.6454 15.812 133.426 97.9033 18.6748 -37.8149 TIMING: 289560 CPU: 919.258, 0.00309279/step Wall: 919.258, 0.00309279/step, 0.180791 hours remaining, 237.187500 MB of memory in use. ENERGY: 289560 3922.7769 20566.8413 14739.8569 255.8470 -203757.3301 3332.8658 115.0578 0.0000 51961.3891 -108862.6953 298.6228 -160824.0844 -108504.0257 298.2834 176.0692 194.3759 764705.2082 7.1278 7.6623 PRESSURE: 289600 -140.037 -40.6294 159.34 15.9368 -68.135 -99.2407 171.119 -106.37 196.907 GPRESSURE: 289600 -59.8598 -28.057 177.105 53.1278 -33.086 25.6982 120.262 -34.7808 131.142 PRESSAVG: 289600 -26.6083 -151.091 -77.05 -74.4881 -18.9385 13.014 -73.1587 -5.24238 -70.9781 GPRESSAVG: 289600 -22.8365 -137.798 -74.3873 -71.605 -25.169 18.3059 -73.9155 -9.24962 -68.9793 TIMING: 289600 CPU: 919.382, 0.00309901/step Wall: 919.382, 0.00309901/step, 0.18112 hours remaining, 237.187500 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: 289600 4006.2012 20441.0519 14682.3105 236.6194 -203319.1562 3070.7517 108.2304 0.0000 51877.6351 -108896.3560 298.1415 -160773.9911 -108533.4168 298.8841 -3.7549 12.7320 766250.7592 -38.8416 -38.9949 PRESSURE: 289640 33.2095 95.578 85.7517 82.1165 -5.99214 9.26334 109.85 1.21176 -142.578 GPRESSURE: 289640 19.5699 37.405 36.7869 157.483 -0.770677 24.8837 144.656 3.94519 -41.9342 PRESSAVG: 289640 58.7517 0.55521 102.959 22.1481 43.0643 -40.1123 118.354 -44.0675 84.2264 GPRESSAVG: 289640 63.4607 -12.7398 104.886 16.0234 39.8004 -41.8856 135.597 -40.0003 82.4025 TIMING: 289640 CPU: 919.506, 0.00311172/step Wall: 919.506, 0.00311172/step, 0.181828 hours remaining, 237.187500 MB of memory in use. ENERGY: 289640 3964.5840 20356.0889 14578.6163 244.7199 -203309.8120 3323.4504 111.3674 0.0000 51866.3955 -108864.5895 298.0769 -160730.9850 -108507.6059 298.0801 -38.4535 -7.7117 765617.8741 62.0141 61.8878 PRESSURE: 289680 -38.874 105.566 88.1166 53.543 93.0311 -31.2021 101.983 -57.231 -156.455 GPRESSURE: 289680 1.13881 46.431 14.0707 84.9448 136.265 -34.7284 80.2959 -58.1703 -163.356 PRESSAVG: 289680 49.7583 -6.25871 7.26893 -41.909 -83.1183 -0.727638 40.9311 -22.3087 61.395 GPRESSAVG: 289680 44.9618 -10.1895 -6.03084 -29.4509 -71.5466 -5.98374 26.5344 -26.6496 56.4168 TIMING: 289680 CPU: 919.631, 0.00312278/step Wall: 919.631, 0.00312278/step, 0.18244 hours remaining, 237.187500 MB of memory in use. ENERGY: 289680 3963.7415 20416.5665 14722.0799 232.3892 -203433.7884 3327.4863 111.2521 0.0000 51876.9873 -108783.2857 298.1378 -160660.2730 -108433.0470 297.9729 -34.0992 -8.6507 765749.9402 9.3450 9.9440 PRESSURE: 289720 -391.88 -70.2963 -40.7677 -142.764 -170.267 -110.243 -12.9727 -112.218 -57.2703 GPRESSURE: 289720 -409.293 -47.7079 -27.0459 -113.978 -95.368 -79.9772 -32.4506 -15.0495 -41.3763 PRESSAVG: 289720 69.1425 58.5156 12.0389 2.1299 31.2029 -1.40234 28.582 -9.81718 -32.6468 GPRESSAVG: 289720 68.8805 66.3224 18.747 -13.3702 26.328 11.0308 37.4088 -7.84599 -29.5931 TIMING: 289720 CPU: 919.755, 0.00308792/step Wall: 919.755, 0.00308792/step, 0.180369 hours remaining, 237.187500 MB of memory in use. ENERGY: 289720 3978.8483 20569.7893 14653.4312 262.8587 -203024.5231 2999.3442 121.6833 0.0000 51652.0169 -108786.5513 296.8449 -160438.5682 -108426.6459 297.8716 -206.4724 -182.0125 766787.1159 22.5662 21.8718 PRESSURE: 289760 -336.099 97.3348 136.301 15.4098 -98.8379 223.434 165.286 214.669 222.874 GPRESSURE: 289760 -176.729 147.332 -68.8705 -85.6245 -114.556 139.669 280.128 201.08 158.33 PRESSAVG: 289760 -37.0345 66.7888 27.9426 -22.6128 75.2464 -23.7868 57.7196 -9.18944 42.4034 GPRESSAVG: 289760 -35.6371 67.0636 29.5576 -25.8344 81.2093 -31.3649 48.6162 -3.49824 37.7642 TIMING: 289760 CPU: 919.878, 0.00308032/step Wall: 919.878, 0.00308032/step, 0.179891 hours remaining, 237.187500 MB of memory in use. ENERGY: 289760 3946.3329 20679.2577 14720.8847 229.7344 -203197.4659 2921.8001 112.5031 0.0000 51839.4302 -108747.5229 297.9219 -160586.9530 -108392.3815 298.3242 -70.6874 -44.3185 765437.1239 26.8717 27.7788 PRESSURE: 289800 -77.4558 -122.929 -215.558 -192.295 161.386 -78.2881 -154.514 -79.996 188.898 GPRESSURE: 289800 -201.24 -34.9137 -208.296 -215.705 270.323 48.0769 -114.557 -12.4502 272.141 PRESSAVG: 289800 24.6965 -38.6881 -56.1735 -116.273 -31.2256 19.0221 -9.41337 6.69169 30.6313 GPRESSAVG: 289800 24.3514 -39.106 -63.2555 -104.258 -35.2882 21.4179 -1.07241 7.61172 33.9252 TIMING: 289800 CPU: 920.001, 0.00308062/step Wall: 920.001, 0.00308063/step, 0.179874 hours remaining, 237.187500 MB of memory in use. ENERGY: 289800 3989.1604 20500.6060 14719.9704 251.8786 -203112.9447 3092.5835 117.3163 0.0000 51687.6005 -108753.8291 297.0494 -160441.4296 -108403.4310 298.4339 90.9428 113.7413 765128.3997 8.0341 7.6628 PRESSURE: 289840 -378.004 -9.53078 295.421 -52.682 334.851 213.53 362.662 147.911 -120.475 GPRESSURE: 289840 -253.522 -41.7801 259.218 -40.0559 202.159 254.675 259.419 43.8752 -23.3586 PRESSAVG: 289840 -151.301 -0.928082 -25.4153 -57.8632 84.6128 174.364 35.2093 150.748 -0.029362 GPRESSAVG: 289840 -151.31 -0.142447 -24.0712 -64.5886 85.186 172.634 17.8357 147.907 2.57812 TIMING: 289840 CPU: 920.127, 0.00313962/step Wall: 920.127, 0.00313962/step, 0.183284 hours remaining, 237.187500 MB of memory in use. ENERGY: 289840 3963.6445 20580.7084 14680.9530 260.2099 -203292.3356 3160.3045 119.2096 0.0000 51733.8451 -108793.4605 297.3151 -160527.3056 -108436.4605 298.1481 -54.5429 -24.9072 763869.8340 -22.2393 -21.1819 PRESSURE: 289880 171.765 38.8901 7.07508 51.278 201.86 173.387 69.3653 17.2141 111.667 GPRESSURE: 289880 93.3432 -5.3177 85.6293 42.9327 294.819 206.802 -4.35688 157.293 168.361 PRESSAVG: 289880 88.9412 -54.8281 -9.51749 -73.5847 87.89 207.303 59.2794 93.3345 -14.9662 GPRESSAVG: 289880 86.2002 -47.2628 -2.02565 -72.7609 84.6953 207.683 58.5027 101.994 -8.88116 TIMING: 289880 CPU: 920.25, 0.00309318/step Wall: 920.25, 0.00309318/step, 0.180539 hours remaining, 237.187500 MB of memory in use. ENERGY: 289880 3999.3083 20649.4461 14683.4710 258.7141 -203539.0477 3143.2123 125.3256 0.0000 52010.3244 -108669.2460 298.9040 -160679.5704 -108314.4919 298.9745 161.7642 185.5080 763073.4252 53.9550 54.0048 PRESSURE: 289920 113.884 -67.7694 178.45 -44.9716 60.3209 269.453 225.683 100.96 -221.752 GPRESSURE: 289920 138.801 -79.7538 121.685 -28.5887 0.858972 282.82 201.772 29.4327 -117.903 PRESSAVG: 289920 121.915 -34.6209 -68.7427 -16.2067 -93.3815 103.302 -6.29134 -68.7586 -27.1688 GPRESSAVG: 289920 119.838 -44.214 -78.1301 -25.1752 -81.0671 106.706 3.73722 -78.2615 -35.6703 TIMING: 289920 CPU: 920.376, 0.00313054/step Wall: 920.376, 0.00313054/step, 0.182684 hours remaining, 237.187500 MB of memory in use. ENERGY: 289920 3985.3911 20462.7905 14776.2838 249.1348 -203102.4500 2852.2466 110.5840 0.0000 51977.8133 -108688.2058 298.7172 -160666.0191 -108330.3840 299.0745 -15.8491 7.2523 764373.2968 0.4549 1.0334 PRESSURE: 289960 317.078 109.154 -167.421 133.76 -69.6882 -4.8684 -142.73 -136.076 24.9281 GPRESSURE: 289960 287.079 196.123 -127.459 103.793 -14.3397 87.3271 20.8647 -249.846 83.5242 PRESSAVG: 289960 1.78725 12.0784 -112.793 41.1896 26.1687 152.326 -82.4155 1.29981 -1.5756 GPRESSAVG: 289960 10.8058 7.38078 -107.892 55.5518 21.4531 146.448 -73.2708 1.60685 -5.00903 TIMING: 289960 CPU: 920.5, 0.00310018/step Wall: 920.5, 0.00310018/step, 0.180878 hours remaining, 237.187500 MB of memory in use. ENERGY: 289960 3933.6096 20524.2682 14750.0498 245.3853 -203345.4635 3164.8356 112.8810 0.0000 51864.1691 -108750.2649 298.0641 -160614.4340 -108399.5150 298.4878 90.7725 118.7546 764328.1056 8.7935 9.0833 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 -650.172 -9.03641 105.851 7.18986 -99.2717 -13.1884 157.187 -111.111 -372.402 GPRESSURE: 290000 -604.281 38.3055 72.7491 -1.96287 -87.3783 66.4861 99.1703 -37.7528 -345.581 PRESSAVG: 290000 -7.67277 87.7637 -2.23612 110.582 24.3373 -20.2468 37.2129 -140.697 -49.6478 GPRESSAVG: 290000 -6.63805 89.2652 -5.76217 120.99 22.1646 -15.6429 23.1891 -140.459 -49.0476 TIMING: 290000 CPU: 920.744, 0.00610289/step Wall: 920.744, 0.00610289/step, 0.356002 hours remaining, 237.187500 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: 290000 4071.6276 20284.6603 14683.1227 257.2175 -203371.7815 3046.3359 120.0121 0.0000 52102.3391 -108806.4662 299.4329 -160908.8053 -108452.0949 298.6708 -373.9487 -345.7468 765630.9029 -10.9944 -11.1737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 PRESSURE: 290040 354.082 -247.073 -119.791 -275.01 83.0866 -128.682 -94.1301 -115.667 536.855 GPRESSURE: 290040 387.171 -251.773 -67.9611 -292.655 119.536 -52.3511 -138.689 -154.711 533.924 PRESSAVG: 290040 -55.3286 92.3026 -123.751 89.9546 35.8835 -57.32 -86.0364 -99.0376 -28.767 GPRESSAVG: 290040 -59.6918 97.6233 -118.188 78.4236 35.9895 -57.7756 -75.6957 -100.355 -23.7178 TIMING: 290040 CPU: 920.889, 0.00362865/step Wall: 920.889, 0.00362865/step, 0.211631 hours remaining, 237.187500 MB of memory in use. ENERGY: 290040 3934.1424 20440.4015 14707.9832 249.9971 -203667.2510 3257.0761 114.3917 0.0000 52228.1840 -108735.0750 300.1561 -160963.2590 -108370.0575 299.1538 324.6744 346.8771 763941.5465 -16.0707 -15.8067 PRESSURE: 290080 0.92529 -116.093 232.243 -157.285 -29.632 -131.637 245.886 -171.597 136.611 GPRESSURE: 290080 85.2313 73.2843 143.896 -219.968 -2.97128 -89.617 142.051 -233.836 116.602 PRESSAVG: 290080 -84.1947 17.6334 55.8467 -23.4403 99.719 -189.471 69.5705 -183.638 93.5403 GPRESSAVG: 290080 -75.3368 18.2785 50.8088 -15.9391 89.7489 -187.106 64.1813 -177.911 93.4109 TIMING: 290080 CPU: 921.013, 0.00311417/step Wall: 921.013, 0.00311417/step, 0.181591 hours remaining, 237.187500 MB of memory in use. ENERGY: 290080 3927.7878 20466.9409 14762.7198 249.9296 -203257.5347 3070.3090 116.5806 0.0000 51945.7427 -108717.5243 298.5329 -160663.2669 -108354.4102 298.7621 35.9682 66.2873 764247.8955 36.3549 35.9410 PRESSURE: 290120 -71.3619 77.0171 80.6125 67.3655 82.8142 -100.092 91.2178 -201.187 -8.5633 GPRESSURE: 290120 3.79199 154.607 83.7229 -9.54399 106.303 -129.029 129.617 -94.8107 -35.1361 PRESSAVG: 290120 8.97777 -20.0838 40.4208 -56.2981 -1.14086 164.898 56.7588 91.3146 58.4084 GPRESSAVG: 290120 -1.0286 -24.3336 49.4839 -63.5024 11.1623 164.497 58.8565 85.5879 58.0804 TIMING: 290120 CPU: 921.137, 0.00309251/step Wall: 921.137, 0.00309251/step, 0.180294 hours remaining, 237.187500 MB of memory in use. ENERGY: 290120 3919.4962 20508.3509 14764.4437 233.6598 -203566.8964 3205.7627 118.5795 0.0000 52213.2302 -108603.3734 300.0702 -160816.6036 -108240.6807 298.8018 0.9630 24.9862 763184.8464 22.0818 22.7380 PRESSURE: 290160 317.815 -218.062 224.256 -220.778 -35.9746 -82.6116 182.741 -224.398 -77.9701 GPRESSURE: 290160 319.602 -221.474 193.703 -138.11 5.00177 -81.5041 150.469 -22.752 -35.4681 PRESSAVG: 290160 7.80571 37.7636 29.8365 37.9648 -95.6466 69.4776 9.5403 -68.9082 -30.104 GPRESSAVG: 290160 9.57079 47.0229 23.6385 35.1611 -99.75 70.2294 6.2201 -67.1914 -27.3121 TIMING: 290160 CPU: 921.261, 0.00310262/step Wall: 921.261, 0.00310262/step, 0.180848 hours remaining, 237.187500 MB of memory in use. ENERGY: 290160 3938.4541 20501.7642 14746.0100 278.5678 -203687.4866 3473.9290 120.9120 0.0000 51961.4054 -108666.4440 298.6229 -160627.8494 -108310.1876 298.9347 67.9567 96.3787 764814.8476 -39.3150 -39.1638 PRESSURE: 290200 121.481 82.8818 -189.622 44.7623 171.321 181.981 -209.001 141.255 -105.943 GPRESSURE: 290200 190.803 130.296 -127.428 -131.195 140.041 157.211 -134.684 38.9112 -67.5756 PRESSAVG: 290200 48.7744 -11.4826 78.9557 -33.5977 -86.4415 -14.2756 44.4863 -107.415 14.0283 GPRESSAVG: 290200 49.1821 -17.5808 85.5672 -35.6432 -86.4933 -17.303 48.9371 -108.562 13.9855 TIMING: 290200 CPU: 921.386, 0.0031175/step Wall: 921.386, 0.00311751/step, 0.181681 hours remaining, 237.187500 MB of memory in use. ENERGY: 290200 4029.5059 20573.6282 14749.7136 250.0173 -203526.0457 3321.3199 111.9123 0.0000 51868.6201 -108621.3285 298.0897 -160489.9486 -108269.2861 299.2915 62.2867 87.7563 764431.0015 -7.8796 -7.7752 PRESSURE: 290240 -225.529 -57.4098 -44.807 -111.635 -78.8811 -104.086 -2.42908 -79.4013 297.385 GPRESSURE: 290240 -94.7116 136.752 -76.1796 -2.22203 -88.8385 -118.348 -35.1854 -83.6592 242.22 PRESSAVG: 290240 22.0844 116.963 -84.93 68.3704 -29.6942 -48.1715 -73.712 -49.4844 64.734 GPRESSAVG: 290240 29.1515 116.186 -86.8272 79.5208 -30.6833 -50.4557 -85.0191 -45.746 59.6469 TIMING: 290240 CPU: 921.51, 0.00310432/step Wall: 921.51, 0.00310432/step, 0.180878 hours remaining, 237.187500 MB of memory in use. ENERGY: 290240 3954.8076 20531.3572 14728.9664 239.3310 -203139.0088 2898.3302 109.0945 0.0000 52101.9336 -108575.1883 299.4305 -160677.1219 -108197.1208 299.0044 -2.3417 19.5565 765026.2876 19.0414 19.3717 PRESSURE: 290280 150.984 -220.98 -132.524 -229.783 172.823 92.9104 -108.592 100.995 -0.0158206 GPRESSURE: 290280 105.04 -199.026 -175.805 -169.95 303.214 158.745 -183.222 104.101 14.3239 PRESSAVG: 290280 -104.015 -17.7897 -143.565 -48.5384 47.9404 40.6585 -104.606 56.2505 -3.78839 GPRESSAVG: 290280 -107.906 -23.1356 -144.675 -46.7175 49.4903 47.9048 -98.7167 39.3426 -0.2092 TIMING: 290280 CPU: 921.634, 0.00309758/step Wall: 921.634, 0.00309758/step, 0.180451 hours remaining, 237.187500 MB of memory in use. ENERGY: 290280 3960.1078 20396.3782 14737.2782 268.9258 -203156.6986 3083.0295 109.1529 0.0000 51920.2190 -108681.6071 298.3862 -160601.8261 -108318.6901 298.5113 107.9305 140.8591 764745.2293 -19.9544 -19.5415 PRESSURE: 290320 160.083 -96.8389 -110.371 -18.1653 288.423 351.997 -63.5728 423.041 -27.4169 GPRESSURE: 290320 122.19 -13.5627 8.95626 -47.3336 350.545 377.281 -191.862 237.495 16.0864 PRESSAVG: 290320 -29.4036 41.8895 -214.646 80.4831 -13.5442 68.3029 -172.202 107.228 23.8059 GPRESSAVG: 290320 -35.5781 38.7676 -217.326 67.7059 -9.02322 65.7108 -167.921 120.718 23.7542 TIMING: 290320 CPU: 921.758, 0.00309112/step Wall: 921.758, 0.00309112/step, 0.180041 hours remaining, 237.187500 MB of memory in use. ENERGY: 290320 3929.3554 20561.1824 14724.7849 244.3268 -203314.6022 3080.6539 110.4971 0.0000 51918.3322 -108745.4694 298.3754 -160663.8016 -108394.8099 298.1205 140.3633 162.9406 765878.4713 -6.3806 -6.9490 PRESSURE: 290360 70.1877 80.1252 -144.729 162.755 62.4863 -9.5943 -99.9306 28.8317 -129.833 GPRESSURE: 290360 152.833 112.414 -215.079 75.9919 64.9256 27.8997 50.3842 164.038 -136.578 PRESSAVG: 290360 -39.7896 -37.4331 -78.0865 45.2799 60.6747 49.7628 -32.5173 103.248 -25.445 GPRESSAVG: 290360 -35.7354 -25.8974 -76.3456 50.4948 55.9104 48.9302 -27.8854 101.106 -27.0366 TIMING: 290360 CPU: 921.881, 0.00307765/step Wall: 921.881, 0.00307766/step, 0.179222 hours remaining, 237.187500 MB of memory in use. ENERGY: 290360 3948.1866 20455.2347 14755.5543 272.0587 -203738.6832 3351.9997 112.5746 0.0000 52170.2807 -108672.7939 299.8233 -160843.0746 -108304.3176 299.1288 0.9469 27.0602 765127.6418 -1.5200 -2.2872 PRESSURE: 290400 219.973 -215.246 -340.128 -156.037 174.231 324.067 -269.776 387.587 444.714 GPRESSURE: 290400 249.281 -109.243 -254.635 -228.402 180.525 337.993 -196.933 304.112 473.39 PRESSAVG: 290400 54.6473 -95.2813 -208.485 -23.9659 -35.5102 32.954 -149.486 89.1241 -55.7426 GPRESSAVG: 290400 56.0902 -98.3421 -219.394 -25.6459 -36.8082 33.4378 -162.56 83.7116 -54.9442 TIMING: 290400 CPU: 922.005, 0.00309544/step Wall: 922.005, 0.00309544/step, 0.180223 hours remaining, 237.187500 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: 290400 3974.5113 20296.8135 14738.3053 246.6686 -203556.1425 3266.9967 117.6409 0.0000 52229.2377 -108685.9684 300.1621 -160915.2061 -108318.9627 299.2489 279.6393 301.0651 764277.0467 -12.2018 -11.8874 PRESSURE: 290440 -92.9601 -151.878 9.38807 -138.639 42.5634 -15.0129 91.8834 29.8999 -120.246 GPRESSURE: 290440 -99.1821 -160.777 69.7518 -90.905 125.706 8.21353 11.8011 18.5754 -105.329 PRESSAVG: 290440 -84.4946 -146.942 -145.665 -107.525 39.9489 -51.5326 -69.6421 -0.222628 -7.45883 GPRESSAVG: 290440 -89.2924 -154.678 -133.808 -97.0836 43.9319 -53.9492 -57.8478 4.2565 -8.21288 TIMING: 290440 CPU: 922.129, 0.00312187/step Wall: 922.129, 0.00312188/step, 0.181728 hours remaining, 237.187500 MB of memory in use. ENERGY: 290440 3985.9116 20375.4596 14710.4974 242.7524 -203592.1575 3314.3086 117.9229 0.0000 52110.6022 -108734.7027 299.4803 -160845.3049 -108368.3305 298.8454 -56.8807 -26.2683 764520.3605 -17.3348 -17.8578 PRESSURE: 290480 597.839 9.03407 -190.119 2.31749 -199.432 -15.1406 -176.85 -37.0299 -10.3504 GPRESSURE: 290480 620.476 -160.667 -281.49 0.993187 -156.358 4.73275 -91.6294 -115.686 -25.2334 PRESSAVG: 290480 12.8365 39.5245 -32.1799 37.6729 -44.6281 -35.5144 20.9175 -16.5301 61.4749 GPRESSAVG: 290480 20.7172 38.5578 -34.1422 35.8239 -51.1782 -31.3235 7.74099 -9.16281 59.9169 TIMING: 290480 CPU: 922.253, 0.00309622/step Wall: 922.253, 0.00309622/step, 0.1802 hours remaining, 237.187500 MB of memory in use. ENERGY: 290480 3917.4929 20461.2371 14770.8923 243.2738 -203456.5710 3181.3724 110.4696 0.0000 52053.6350 -108718.1979 299.1530 -160771.8329 -108355.4400 299.0877 129.3524 146.2948 764184.5438 9.8944 9.8186 PRESSURE: 290520 -1.62459 -144.019 -90.0686 -166.129 113.853 149.742 -95.3011 -17.3235 -194.49 GPRESSURE: 290520 43.6823 -74.076 5.77204 -45.8081 121.032 46.0568 -40.0256 32.7357 -180.943 PRESSAVG: 290520 -23.4982 69.4638 -38.6899 55.978 -5.84158 48.6841 -37.4082 -49.6718 -7.03074 GPRESSAVG: 290520 -31.6536 74.7451 -39.8494 49.6445 0.302068 50.9029 -25.5901 -51.0114 -4.37859 TIMING: 290520 CPU: 922.377, 0.00309783/step Wall: 922.377, 0.00309782/step, 0.180259 hours remaining, 237.187500 MB of memory in use. ENERGY: 290520 3950.5441 20323.2947 14736.4824 246.4830 -203010.4464 2789.1129 95.7041 0.0000 52160.3017 -108708.5235 299.7660 -160868.8252 -108339.5630 298.8155 -27.4208 -5.4096 765034.2356 -12.1235 -11.9100 PRESSURE: 290560 -98.6222 257.943 76.6278 232.823 -138.509 112.681 73.7623 -157.624 -146.693 GPRESSURE: 290560 -20.786 179.045 44.3099 161.267 -173.708 121.762 120.79 -144.947 -126.079 PRESSAVG: 290560 89.1381 92.5688 19.3817 66.7885 -93.5584 168.098 4.98184 -75.3879 26.1552 GPRESSAVG: 290560 97.5319 97.1275 22.2497 69.2943 -94.0195 166.298 -0.798677 -77.9526 18.7456 TIMING: 290560 CPU: 922.502, 0.00312984/step Wall: 922.502, 0.00312984/step, 0.182087 hours remaining, 237.187500 MB of memory in use. ENERGY: 290560 3956.4853 20497.7350 14710.0773 258.8999 -202854.8063 2759.3976 117.6831 0.0000 51974.1636 -108580.3643 298.6962 -160554.5279 -108218.2869 299.1505 -127.9413 -106.8579 765868.9445 7.2450 7.4193 PRESSURE: 290600 -560.458 138.426 94.5637 108.283 -277.843 228.624 173.594 -27.6967 61.9136 GPRESSURE: 290600 -539.305 61.8781 202.414 109.947 -212.374 273.613 67.1364 -210.338 64.3154 PRESSAVG: 290600 6.92675 81.9856 -38.1027 55.3735 52.9307 93.7924 -7.96585 -180.015 -24.3209 GPRESSAVG: 290600 3.35819 76.8832 -38.2091 47.3735 52.6803 92.9578 -10.7562 -183.763 -20.9524 TIMING: 290600 CPU: 922.627, 0.00310473/step Wall: 922.627, 0.00310473/step, 0.180592 hours remaining, 237.187500 MB of memory in use. ENERGY: 290600 4065.3654 20422.4408 14640.1350 249.6761 -203028.5741 3014.0686 122.6863 0.0000 52067.4809 -108446.7211 299.2325 -160514.2020 -108089.8680 298.9909 -258.7960 -229.1213 765770.4135 11.8455 11.6954 PRESSURE: 290640 62.027 11.0275 101.058 -9.19447 -441.274 -62.865 174.431 -140.762 -446.611 GPRESSURE: 290640 59.8489 -54.1093 57.9849 73.7524 -402.896 -23.9103 132.772 -111.708 -426.938 PRESSAVG: 290640 -35.9843 -43.2109 -159.315 -77.3686 -95.6097 70.359 -73.2766 -92.0568 -24.9013 GPRESSAVG: 290640 -46.0824 -41.5126 -159.557 -72.5147 -91.9846 72.2221 -65.8804 -89.6225 -19.2402 TIMING: 290640 CPU: 922.75, 0.00308833/step Wall: 922.75, 0.00308833/step, 0.179604 hours remaining, 237.187500 MB of memory in use. ENERGY: 290640 3980.6415 20400.4419 14698.0471 246.3577 -202967.5279 2812.1666 103.2252 0.0000 52302.5527 -108424.0950 300.5835 -160726.6478 -108066.8606 299.5659 -275.2861 -256.6615 765463.0146 -52.1651 -52.4358 PRESSURE: 290680 67.9324 -43.8708 -102.367 -28.2662 172.965 -182.059 -148.7 -141.104 67.1551 GPRESSURE: 290680 119.354 -24.1677 -53.3713 118.836 167.157 -146.176 -127.08 -72.7442 106.314 PRESSAVG: 290680 65.9603 5.03377 -20.1743 -0.263571 -38.9604 35.6937 4.56654 20.4933 41.7529 GPRESSAVG: 290680 74.0754 -2.43687 -21.082 5.21728 -46.1623 35.3393 -5.31615 14.5093 42.4476 TIMING: 290680 CPU: 922.875, 0.00311844/step Wall: 922.875, 0.00311844/step, 0.18132 hours remaining, 237.187500 MB of memory in use. ENERGY: 290680 4012.0154 20669.5046 14744.7811 256.5070 -203564.2342 3290.6403 109.5102 0.0000 52124.5190 -108356.7567 299.5603 -160481.2757 -107997.1807 299.7519 102.6842 130.9413 764710.5959 22.9176 23.4536 PRESSURE: 290720 161.397 135.546 281.314 200.23 156.694 -36.4999 213.657 63.5483 -331.866 GPRESSURE: 290720 205.562 23.4849 245.645 115.715 162.732 -42.859 104.527 125.155 -303.553 PRESSAVG: 290720 -4.63519 54.375 103.031 98.8962 31.8244 -80.8999 31.8522 -12.1864 -28.2942 GPRESSAVG: 290720 -5.63012 56.0523 108.723 92.5952 35.4703 -80.2095 38.9502 -8.1402 -30.7335 TIMING: 290720 CPU: 923, 0.00311757/step Wall: 923, 0.00311757/step, 0.181235 hours remaining, 237.187500 MB of memory in use. ENERGY: 290720 3988.3328 20465.0657 14681.2264 248.7271 -203133.3205 3049.6630 118.1657 0.0000 52197.9895 -108384.1502 299.9826 -160582.1397 -108025.0271 300.1479 -4.5917 21.5803 765685.1352 -0.3684 -0.2978 PRESSURE: 290760 -372.728 -27.7226 130.75 42.217 -209.165 -191.507 44.6683 -95.1874 -404.164 GPRESSURE: 290760 -374.701 9.55845 141.813 87.1398 -130.307 -169.449 93.6445 -75.6488 -384.434 PRESSAVG: 290760 21.0561 -131.535 12.9771 -57.3921 -23.8273 -92.6628 -64.5625 5.07082 -36.1894 GPRESSAVG: 290760 21.0895 -127.621 8.94318 -43.9911 -20.9804 -100.374 -64.5526 15.1176 -37.926 TIMING: 290760 CPU: 923.125, 0.0031255/step Wall: 923.125, 0.0031255/step, 0.181661 hours remaining, 237.187500 MB of memory in use. ENERGY: 290760 4011.0876 20656.3470 14666.7325 252.7187 -203157.6927 2940.8927 121.4841 0.0000 52225.8113 -108282.6189 300.1425 -160508.4301 -107922.2884 299.7126 -328.6856 -296.4806 766252.6015 -12.9869 -12.6057 PRESSURE: 290800 13.7647 -51.7019 -119.38 -31.7655 -88.6455 13.3213 -162.623 29.9412 104.588 GPRESSURE: 290800 46.3989 -151.969 -144.34 -110.524 -84.064 79.8738 -248.768 -41.3404 124.021 PRESSAVG: 290800 -1.22688 -131.001 -91.0531 -84.1759 -72.1392 17.7335 -155.408 69.6374 120.272 GPRESSAVG: 290800 -6.11299 -134.891 -96.0604 -90.4852 -69.2448 28.4293 -143.927 53.4252 121.054 TIMING: 290800 CPU: 923.25, 0.00312439/step Wall: 923.25, 0.00312439/step, 0.181562 hours remaining, 237.187500 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: 290800 3979.5486 20546.7771 14721.2663 250.9242 -202952.7340 3155.6633 113.9863 0.0000 51929.6657 -108254.9025 298.4405 -160184.5682 -107895.3521 300.2558 9.9023 28.7852 765617.7940 15.6353 15.2322 PRESSURE: 290840 128.533 111.912 -34.3249 78.6073 -47.4789 280.618 51.8155 180.117 90.721 GPRESSURE: 290840 159.363 98.7637 36.8625 92.1105 -21.4415 372.358 8.54014 52.6386 100.814 PRESSAVG: 290840 71.1625 -81.1525 -27.8898 -90.9163 -30.6279 25.4825 -7.92082 -15.635 19.0636 GPRESSAVG: 290840 78.063 -80.2887 -24.5203 -96.2554 -34.8159 18.1109 -20.6102 -2.41058 16.2674 TIMING: 290840 CPU: 923.373, 0.00309448/step Wall: 923.373, 0.00309448/step, 0.179789 hours remaining, 237.187500 MB of memory in use. ENERGY: 290840 3968.8677 20564.1293 14732.6671 261.7971 -203378.7445 3247.0480 124.6500 0.0000 52201.9099 -108277.6754 300.0051 -160479.5852 -107913.4471 299.8284 57.2585 79.5784 765855.8138 19.8661 19.8382 PRESSURE: 290880 289.274 -209.223 -177.907 -239.044 -141.151 52.6789 -65.5992 -76.8471 4.78736 GPRESSURE: 290880 345.141 -253.916 -212.394 -282.026 -160.778 109.402 4.5227 7.0626 37.9474 PRESSAVG: 290880 89.5488 -56.7556 -99.0363 -89.85 -122.587 134.447 7.5427 11.0991 -39.1286 GPRESSAVG: 290880 90.3167 -52.7527 -99.7559 -94.1986 -125.943 133.181 6.95161 14.3626 -35.051 TIMING: 290880 CPU: 923.498, 0.0031124/step Wall: 923.498, 0.0031124/step, 0.180796 hours remaining, 237.187500 MB of memory in use. ENERGY: 290880 3961.6596 20450.9878 14683.1118 238.8245 -203009.0826 3066.3266 120.8068 0.0000 52137.9192 -108349.4465 299.6373 -160487.3657 -107983.0568 300.3138 50.9700 74.1037 765427.5978 -24.0557 -23.5591 PRESSURE: 290920 586.915 143.976 -14.2546 119.533 533.495 109.209 36.7257 50.9994 305.606 GPRESSURE: 290920 563.681 172.523 -60.9869 95.1465 629.745 180.212 31.2091 63.809 316.016 PRESSAVG: 290920 39.7905 -58.057 -171.477 -93.3489 -37.8397 165.778 -76.9351 57.5658 -9.48451 GPRESSAVG: 290920 37.6721 -59.9321 -173.591 -84.5562 -32.7781 161.603 -76.1878 50.1268 -12.7336 TIMING: 290920 CPU: 923.621, 0.00308259/step Wall: 923.621, 0.00308259/step, 0.17903 hours remaining, 237.187500 MB of memory in use. ENERGY: 290920 3955.9048 20526.8280 14749.9663 265.2832 -203799.7672 3566.4919 117.7755 0.0000 52193.3765 -108424.1408 299.9561 -160617.5174 -108068.5103 300.1357 475.3385 503.1474 763567.9925 -2.5112 -2.6132 PRESSURE: 290960 36.8823 214.834 -60.894 137.737 346.949 13.4274 -58.6364 87.9161 477.875 GPRESSURE: 290960 110.527 262.386 -22.9832 166.164 317.044 -112.108 -174.744 103.503 520.561 PRESSAVG: 290960 -0.623197 98.3143 -79.4958 55.6771 44.51 22.9476 -52.4495 36.8611 -25.9842 GPRESSAVG: 290960 -4.98449 98.0524 -67.4316 48.5353 40.3312 22.6072 -63.7763 39.0364 -17.6385 TIMING: 290960 CPU: 923.746, 0.00312115/step Wall: 923.746, 0.00312115/step, 0.181235 hours remaining, 237.187500 MB of memory in use. ENERGY: 290960 3941.4776 20469.7238 14704.3348 230.8964 -203153.5482 3182.1791 110.0080 0.0000 52092.0943 -108422.8343 299.3740 -160514.9286 -108055.5837 299.6494 287.2355 316.0442 765833.8370 5.9675 5.9027 PRESSURE: 291000 -366.658 168.612 123.335 55.9179 -356.921 4.35673 166.861 98.5059 -101.021 GPRESSURE: 291000 -290.613 153.247 128.231 -1.36689 -318.81 60.3865 229.542 147.407 -157.251 PRESSAVG: 291000 44.0836 90.722 82.8728 -5.78784 28.3023 57.9677 103.319 156.771 -36.2881 GPRESSAVG: 291000 48.5254 82.4172 72.729 7.81993 29.7207 70.2907 119.056 156.331 -42.21 TIMING: 291000 CPU: 923.872, 0.00315298/step Wall: 923.872, 0.00315298/step, 0.183048 hours remaining, 237.187500 MB of memory in use. ENERGY: 291000 3973.3786 20529.3559 14671.2920 239.4787 -202692.2322 2727.7995 117.7595 0.0000 52041.5240 -108391.6441 299.0834 -160433.1681 -108026.7121 299.7154 -274.8669 -255.5581 766651.6208 12.0326 12.0120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 291000 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: 291040 -224.596 -124.635 214.296 -214.847 -141.857 -5.9693 281.149 65.3501 -312.046 GPRESSURE: 291040 -279.987 -7.97662 110.91 -205.731 -119.954 -93.4148 434.06 75.685 -216.05 PRESSAVG: 291040 -82.6062 141.906 -36.6062 32.3505 9.31266 -52.9431 24.6827 36.2941 21.544 GPRESSAVG: 291040 -81.5481 145.094 -32.4241 29.126 11.7528 -54.4286 13.0109 38.0425 20.7532 TIMING: 291040 CPU: 924.076, 0.00509903/step Wall: 924.076, 0.00509903/step, 0.295971 hours remaining, 237.187500 MB of memory in use. ENERGY: 291040 4040.8268 20596.6912 14728.4501 228.9897 -203229.5627 3052.3294 117.6475 0.0000 52105.8854 -108358.7427 299.4532 -160464.6281 -108007.4797 299.3858 -226.1664 -205.3300 765760.1845 -17.2498 -16.3474 PRESSURE: 291080 -170.914 206.046 -133.381 131.748 -127.754 132.291 -85.802 129.535 -137.475 GPRESSURE: 291080 -16.7685 155.923 -99.5449 -67.2557 -197.635 161.364 -154.842 95.4676 -122.916 PRESSAVG: 291080 -31.5276 29.1056 -53.6116 -46.1677 41.9432 4.79383 -4.48009 38.4939 98.2458 GPRESSAVG: 291080 -32.0911 25.7869 -54.6437 -46.3651 38.0729 -2.2019 3.67828 31.756 103.03 TIMING: 291080 CPU: 924.2, 0.00309717/step Wall: 924.2, 0.00309718/step, 0.179739 hours remaining, 237.187500 MB of memory in use. ENERGY: 291080 4047.3636 20483.9441 14705.7533 245.4391 -203240.9143 3123.0004 114.0894 0.0000 52064.3480 -108456.9764 299.2145 -160521.3244 -108093.3219 299.8198 -145.3811 -112.4399 766011.3328 36.2205 36.3372 PRESSURE: 291120 128.943 -249.992 -203.106 -284.328 50.0505 -68.6065 -193.201 -97.1682 -228.175 GPRESSURE: 291120 140.677 -126.488 -151.899 -329.895 74.7347 -212.223 -140.025 10.5381 -202.328 PRESSAVG: 291120 -16.4026 12.6389 -81.4968 -42.3529 -52.2352 1.13735 -53.0688 -19.7563 -67.9824 GPRESSAVG: 291120 -19.3008 21.467 -83.0314 -46.761 -46.2631 2.00361 -47.4333 -10.4126 -71.3683 TIMING: 291120 CPU: 924.324, 0.00310793/step Wall: 924.324, 0.00310792/step, 0.180329 hours remaining, 237.187500 MB of memory in use. ENERGY: 291120 4080.1531 20472.6471 14734.9338 276.6453 -203177.8729 3029.8608 104.9270 0.0000 51974.1618 -108504.5439 298.6962 -160478.7057 -108143.4197 299.8669 -16.3936 4.3610 766026.1433 -45.5401 -45.6441 PRESSURE: 291160 -42.6377 -88.0402 -180.314 -91.8907 248.425 -35.9803 -177.36 -29.3003 -100.839 GPRESSURE: 291160 21.2017 -105.123 -110.969 -101.11 233.826 14.5438 -202.654 -72.6032 -70.81 PRESSAVG: 291160 -130.768 13.4525 -79.6928 -9.58081 125.435 78.661 -68.2436 59.5439 3.03466 GPRESSAVG: 291160 -123.925 20.5908 -75.6058 -18.6918 116.116 79.1496 -80.6706 46.6456 4.77928 TIMING: 291160 CPU: 924.448, 0.00310659/step Wall: 924.448, 0.00310659/step, 0.180217 hours remaining, 237.187500 MB of memory in use. ENERGY: 291160 3998.3690 20574.3233 14710.2386 243.1417 -203210.6842 3207.0667 99.6883 0.0000 51868.9182 -108508.9384 298.0914 -160377.8566 -108151.2069 299.4545 34.9829 61.4060 765513.5526 -0.7662 -1.0099 PRESSURE: 291200 -72.0639 -78.3875 47.1529 -36.7438 -108.119 72.4834 29.0043 108.964 76.3974 GPRESSURE: 291200 65.3441 -264.575 124.764 -8.79259 -106.747 -3.89514 29.6718 99.9068 -11.5096 PRESSAVG: 291200 -62.6023 -32.6381 -90.4164 -11.0705 193.172 -55.8835 -96.2961 -22.335 30.0283 GPRESSAVG: 291200 -64.4526 -47.0054 -83.5813 1.86915 201.158 -52.0635 -91.7319 -3.26985 25.1644 TIMING: 291200 CPU: 924.573, 0.00310988/step Wall: 924.573, 0.00310988/step, 0.180373 hours remaining, 237.187500 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: 291200 4066.0689 20576.7920 14721.0346 247.1745 -203391.4985 3066.8117 102.6350 0.0000 52058.0157 -108552.9662 299.1781 -160610.9819 -108192.8780 299.2165 -34.5952 -17.6376 764459.5964 53.5327 53.9566 PRESSURE: 291240 175.386 -153.72 54.0933 -112.789 -263.247 51.0612 80.591 125.286 11.7149 GPRESSURE: 291240 166.828 -174.665 74.0952 -151.942 -248.713 16.9905 14.2916 105.842 97.6568 PRESSAVG: 291240 91.2197 -73.6332 -62.239 -30.7507 -111.911 77.559 -56.8586 131.187 -74.8758 GPRESSAVG: 291240 93.5945 -65.6182 -62.8644 -39.8512 -117.247 70.0243 -60.4803 118.894 -71.5178 TIMING: 291240 CPU: 924.697, 0.00310287/step Wall: 924.697, 0.00310287/step, 0.179932 hours remaining, 237.187500 MB of memory in use. ENERGY: 291240 3947.7578 20480.6101 14568.0431 250.9647 -203302.8764 3045.3543 112.2984 0.0000 52315.7808 -108582.0672 300.6595 -160897.8480 -108207.8913 299.0364 -25.3822 5.2570 764970.7466 -31.8558 -31.7235 PRESSURE: 291280 -30.8806 3.28664 159.602 50.3759 124.034 192.785 261.426 301.531 -159.758 GPRESSURE: 291280 11.3596 -13.5781 177.457 -17.4834 222.59 190.666 262.855 317.994 -217.167 PRESSAVG: 291280 0.338102 -16.6835 106.867 22.7206 65.9116 -24.6603 171.161 68.559 13.2429 GPRESSAVG: 291280 -0.829938 -17.0831 106.115 34.8428 69.3854 -14.4697 178.621 59.9066 9.90982 TIMING: 291280 CPU: 924.821, 0.00310624/step Wall: 924.821, 0.00310624/step, 0.180093 hours remaining, 237.187500 MB of memory in use. ENERGY: 291280 3918.5200 20433.9488 14721.9729 243.0952 -203476.4635 3279.3138 113.1684 0.0000 52071.1533 -108695.2911 299.2536 -160766.4444 -108334.6680 299.5214 -22.2016 5.5942 764373.0987 26.4976 26.1551 PRESSURE: 291320 154.855 -78.9941 13.5915 -15.1788 489.645 -55.2557 71.8543 80.9105 -375.185 GPRESSURE: 291320 241.312 -9.70277 -58.2288 32.4482 481.088 -82.7518 136.39 79.923 -380.741 PRESSAVG: 291320 -29.8207 -67.1265 -6.12937 -4.76233 -10.8943 -31.5266 85.2572 104.002 -7.80313 GPRESSAVG: 291320 -26.3464 -73.3642 -16.9598 -7.46936 -13.5749 -34.6848 82.0094 112.098 -9.3579 TIMING: 291320 CPU: 924.945, 0.00310279/step Wall: 924.945, 0.00310279/step, 0.179858 hours remaining, 237.187500 MB of memory in use. ENERGY: 291320 3975.2084 20503.4722 14688.1069 261.0961 -203380.9353 3101.8234 116.5133 0.0000 52012.7552 -108721.9597 298.9180 -160734.7149 -108358.0753 298.1967 89.7719 113.8865 765114.3013 -16.1727 -16.4264 PRESSURE: 291360 54.6315 -197.226 237.004 -150.887 -48.296 182.822 221.077 271.695 351.203 GPRESSURE: 291360 15.3367 -168.676 212.564 -72.8322 56.9879 106.637 216.731 257.533 372.742 PRESSAVG: 291360 -3.26779 -36.1919 71.742 18.3414 48.078 -86.3396 93.002 15.612 34.6483 GPRESSAVG: 291360 -13.466 -27.6835 66.2722 20.145 53.1391 -83.4958 96.4518 16.8247 39.6865 TIMING: 291360 CPU: 925.07, 0.00311866/step Wall: 925.07, 0.00311866/step, 0.180744 hours remaining, 237.187500 MB of memory in use. ENERGY: 291360 3978.4926 20427.8604 14701.1049 245.4471 -203303.9449 3210.5774 120.4727 0.0000 51979.8404 -108640.1495 298.7289 -160619.9898 -108291.4152 298.6523 119.1794 148.3557 765380.7550 26.4862 26.4532 PRESSURE: 291400 -39.0782 143.03 58.2399 129.519 124.56 -269.392 44.9819 -258.107 -62.4086 GPRESSURE: 291400 2.44829 145.019 143.968 44.3763 118.436 -292.472 112.485 -173.913 -36.8193 PRESSAVG: 291400 -90.0108 8.85529 109.026 26.7918 148.06 -126.803 90.1932 -68.6332 -18.1532 GPRESSAVG: 291400 -84.326 -1.5344 114.045 25.9435 141.316 -134.47 78.6881 -58.3978 -17.5216 TIMING: 291400 CPU: 925.195, 0.00311665/step Wall: 925.195, 0.00311665/step, 0.180592 hours remaining, 237.187500 MB of memory in use. ENERGY: 291400 3977.3964 20381.8383 14717.2823 269.7370 -203480.3966 3246.2459 133.9057 0.0000 52172.7725 -108581.2185 299.8376 -160753.9910 -108214.6183 298.6109 7.6911 28.0215 765148.6137 13.2987 13.1562 PRESSURE: 291440 375.534 55.447 -58.9408 2.95199 -133.244 -22.4276 -67.2795 -101.806 46.2217 GPRESSURE: 291440 361.683 148.34 -210.472 -175.395 44.4742 4.78255 -129.239 -117.627 -31.5614 PRESSAVG: 291440 35.5115 -11.7369 60.5471 -46.51 18.478 88.6932 45.6597 52.9911 -6.74581 GPRESSAVG: 291440 33.0434 0.0542454 61.3867 -57.7543 21.1649 92.2075 51.5988 44.8404 -5.21973 TIMING: 291440 CPU: 925.319, 0.00311238/step Wall: 925.319, 0.00311238/step, 0.180311 hours remaining, 237.187500 MB of memory in use. ENERGY: 291440 3946.6678 20452.1441 14746.3609 262.6968 -202918.8009 2901.2173 118.0448 0.0000 52067.7795 -108423.8897 299.2342 -160491.6692 -108057.1694 299.1876 96.1707 124.8654 764560.2318 15.7479 16.3295 PRESSURE: 291480 -217.281 45.7827 93.3403 -31.1867 -43.6146 -69.7307 79.3721 -143.056 137.885 GPRESSURE: 291480 -86.2657 29.4834 102.059 -97.171 -51.3867 -93.093 -25.7616 -55.462 80.6974 PRESSAVG: 291480 100.852 47.3342 3.0922 -16.2382 108.573 -11.8201 -6.57506 -99.8692 -24.1983 GPRESSAVG: 291480 107.324 38.3503 0.0948092 -14.5592 101.589 -17.6128 -6.39853 -94.5665 -25.6496 TIMING: 291480 CPU: 925.443, 0.00309249/step Wall: 925.443, 0.00309248/step, 0.179123 hours remaining, 237.187500 MB of memory in use. ENERGY: 291480 3994.3398 20457.1493 14688.7774 245.8709 -202778.8493 3017.4383 111.5468 0.0000 51868.8058 -108394.9209 298.0907 -160263.7267 -108035.7960 299.8355 -41.0037 -18.9850 764807.4940 61.7423 61.0877 PRESSURE: 291520 -20.2505 73.1036 337.431 -5.25244 37.4613 -413.882 278.947 -455.54 145.053 GPRESSURE: 291520 81.171 126.494 245.62 -14.835 67.1977 -388.735 88.7437 -365.152 94.2052 PRESSAVG: 291520 4.37446 74.5536 57.9541 -9.25097 13.4876 -98.1258 20.0136 -151.268 2.85016 GPRESSAVG: 291520 3.56611 72.7404 53.5476 1.24359 20.1884 -95.1629 23.1118 -151.561 -1.50117 TIMING: 291520 CPU: 925.566, 0.00308076/step Wall: 925.566, 0.00308076/step, 0.178411 hours remaining, 237.187500 MB of memory in use. ENERGY: 291520 3902.1944 20699.5303 14697.4380 256.2775 -202947.8860 2870.7800 100.3149 0.0000 52045.3825 -108375.9684 299.1055 -160421.3509 -108016.9086 299.4688 54.0879 80.8580 766342.4808 6.9041 7.4178 PRESSURE: 291560 100.483 -75.2237 151.372 -127.755 -248.576 110.322 135.265 62.1618 -20.3555 GPRESSURE: 291560 114.749 -65.0134 151.874 -246.268 -183.462 99.5042 91.4622 29.4089 -33.4115 PRESSAVG: 291560 46.4049 11.201 109.298 -62.4026 -189.225 -44.8953 78.8825 -102.803 0.450823 GPRESSAVG: 291560 42.0202 15.6545 117.708 -63.6516 -186.959 -41.2983 73.6661 -117.342 2.0668 TIMING: 291560 CPU: 925.691, 0.00311147/step Wall: 925.691, 0.00311147/step, 0.180154 hours remaining, 237.187500 MB of memory in use. ENERGY: 291560 3928.3688 20566.0992 14771.1682 250.6634 -202957.5721 2950.4604 93.3143 0.0000 51970.1831 -108427.3147 298.6734 -160397.4978 -108081.2756 298.8515 -56.1495 -34.0416 767228.9005 -47.4563 -47.6241 PRESSURE: 291600 -294.59 -166.12 114.357 -196.066 -426.138 -119.739 142.646 -105.952 -302.132 GPRESSURE: 291600 -215.693 -61.6587 42.8795 -159.235 -430.169 7.9334 62.3894 -154.175 -290.893 PRESSAVG: 291600 -62.1382 -41.3191 38.8036 -76.8039 47.8372 40.7909 50.2221 28.107 8.68002 GPRESSAVG: 291600 -61.4047 -37.6004 47.7288 -90.9872 45.6632 39.6781 55.8192 35.9246 9.56015 TIMING: 291600 CPU: 925.817, 0.00315336/step Wall: 925.817, 0.00315336/step, 0.182544 hours remaining, 237.187500 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: 291600 3989.7253 20465.3947 14672.7022 233.8525 -203014.7070 3048.3162 106.0366 0.0000 51986.4261 -108512.2534 298.7667 -160498.6795 -108141.1342 299.1785 -340.9534 -312.2518 767552.1814 -1.8737 -2.0605 PRESSURE: 291640 261.929 -173.75 -50.7751 -197.19 87.6734 -182.115 -26.1433 -135.559 -172.35 GPRESSURE: 291640 318.735 -307.559 -34.9521 -230.137 135.469 -327.276 48.0544 21.7154 -200.287 PRESSAVG: 291640 42.4023 -71.9816 -2.09622 -98.6247 -68.0144 -59.9659 23.834 -20.5855 28.0874 GPRESSAVG: 291640 39.661 -71.7911 -5.98039 -81.4316 -62.4194 -57.3707 16.6682 -15.6582 23.376 TIMING: 291640 CPU: 925.941, 0.00311033/step Wall: 925.941, 0.00311033/step, 0.180019 hours remaining, 237.187500 MB of memory in use. ENERGY: 291640 3998.8349 20369.0747 14660.8142 259.1702 -203170.5716 3173.7818 110.2497 0.0000 52157.9425 -108440.7036 299.7524 -160598.6461 -108074.3230 299.2196 59.0844 84.6393 766160.9195 0.8251 0.2058 PRESSURE: 291680 -330.508 -158.494 -296.411 -168.242 -202.373 152.881 -246.562 115.159 -89.6172 GPRESSURE: 291680 -256.354 -186.659 -313.187 -221.14 -219.929 207.962 -260.407 113.953 -66.7367 PRESSAVG: 291680 -110.876 -55.8522 -103.648 -68.0629 -29.8633 -43.61 -66.2862 -30.7471 -8.40983 GPRESSAVG: 291680 -109.543 -68.0962 -108.444 -80.8146 -34.9678 -50.3149 -63.228 -34.2269 -3.45399 TIMING: 291680 CPU: 926.065, 0.0030938/step Wall: 926.065, 0.0030938/step, 0.179028 hours remaining, 237.187500 MB of memory in use. ENERGY: 291680 4011.7065 20479.9088 14715.3154 235.2062 -203132.7100 3030.0401 117.7184 0.0000 52107.9957 -108434.8190 299.4654 -160542.8147 -108060.7826 299.1944 -207.4993 -181.0064 765939.4474 -49.7164 -49.3215 PRESSURE: 291720 81.229 5.46299 -318.617 11.606 -44.5345 86.2116 -292.094 49.4372 -189.405 GPRESSURE: 291720 2.18016 42.7157 -300.57 -78.0127 47.3089 73.1598 -185.186 -79.4225 -158.322 PRESSAVG: 291720 -6.2355 -139.764 -146.217 -137.795 101.902 48.4819 -109.992 -0.939236 -4.4692 GPRESSAVG: 291720 -6.94794 -125.034 -150.755 -132.973 103.603 57.1151 -105.208 0.823108 -6.1876 TIMING: 291720 CPU: 926.189, 0.00310257/step Wall: 926.189, 0.00310256/step, 0.179501 hours remaining, 237.187500 MB of memory in use. ENERGY: 291720 4029.5325 20570.0076 14799.6913 260.5138 -203247.0474 3001.7421 110.7394 0.0000 51947.9629 -108526.8578 298.5457 -160474.8207 -108174.0422 299.7788 -50.9036 -36.2775 765051.9289 30.3992 30.1557 PRESSURE: 291760 -278.908 -50.6264 28.0856 -73.1519 -211.494 2.50942 41.475 25.3431 27.953 GPRESSURE: 291760 -254.099 65.5366 -68.6266 -182.69 -204.51 -34.8787 -49.2137 115.273 79.9765 PRESSAVG: 291760 -34.7276 -37.9805 -98.0353 -48.4835 26.5632 17.6133 -73.2299 12.5543 49.7741 GPRESSAVG: 291760 -35.0227 -50.2583 -96.9534 -52.1399 17.2446 2.5305 -90.1059 12.914 60.0563 TIMING: 291760 CPU: 926.313, 0.00309885/step Wall: 926.313, 0.00309885/step, 0.179251 hours remaining, 237.187500 MB of memory in use. ENERGY: 291760 4026.2364 20587.3610 14705.8710 259.1484 -203014.8601 2773.2520 114.4294 0.0000 52004.9441 -108543.6178 298.8731 -160548.5620 -108180.1883 299.3230 -154.1498 -126.2109 764810.1255 13.8699 14.0928 PRESSURE: 291800 239.112 -39.7326 -140.428 -21.0855 281.322 7.27003 -215.238 8.99641 190.711 GPRESSURE: 291800 327.255 127.528 -112.797 -117.511 253.813 -16.4085 -206.982 -7.85775 214.868 PRESSAVG: 291800 21.51 25.7382 -23.5074 23.9231 117.036 27.3012 -46.5894 45.2274 25.7429 GPRESSAVG: 291800 26.6395 31.3916 -23.9732 29.1945 122.422 31.8213 -32.8285 52.6672 12.7271 TIMING: 291800 CPU: 926.436, 0.00308743/step Wall: 926.436, 0.00308743/step, 0.178556 hours remaining, 237.187500 MB of memory in use. ENERGY: 291800 3974.2990 20497.6861 14707.1819 263.1648 -203165.0570 3093.7973 116.2979 0.0000 51913.9098 -108598.7200 298.3500 -160512.6298 -108241.8905 298.9026 237.0485 265.3118 764764.0610 54.7630 53.9297 PRESSURE: 291840 -50.2283 -146.701 44.5541 -111.262 58.7572 38.351 -81.3582 -13.3573 -30.6722 GPRESSURE: 291840 4.71306 -101.896 64.1451 -100.021 138.192 21.455 -26.9599 -136.987 -86.2297 PRESSAVG: 291840 -55.4085 -85.4802 27.7742 -60.7339 -22.0824 51.7334 -87.6428 18.8247 41.0222 GPRESSAVG: 291840 -56.9925 -83.7542 23.8316 -56.2542 -21.4678 54.3723 -84.6537 8.62968 41.9955 TIMING: 291840 CPU: 926.56, 0.00308541/step Wall: 926.56, 0.00308541/step, 0.178405 hours remaining, 237.187500 MB of memory in use. ENERGY: 291840 4013.2694 20493.7383 14655.1639 234.1151 -202917.3401 2995.6188 123.7217 0.0000 51762.8809 -108638.8320 297.4820 -160401.7129 -108278.5742 298.9697 -7.3811 18.8917 764950.9289 -12.1562 -12.1549 PRESSURE: 291880 477.521 0.816939 4.72365 27.5324 76.9556 -79.6675 -99.3853 -143.639 32.3074 GPRESSURE: 291880 545.482 -70.0108 1.45404 54.9097 17.8304 -38.3335 -54.7252 -42.8407 102.504 PRESSAVG: 291880 -20.9196 4.49196 77.4267 39.2609 31.2269 9.93701 -28.7859 -54.1734 -93.0447 GPRESSAVG: 291880 -22.969 10.1461 82.3788 27.9813 31.068 9.98762 -32.3784 -44.2981 -90.6427 TIMING: 291880 CPU: 926.683, 0.00308342/step Wall: 926.683, 0.00308342/step, 0.178256 hours remaining, 237.187500 MB of memory in use. ENERGY: 291880 3967.1581 20456.8625 14658.3451 243.9460 -203475.3714 3178.1809 115.4724 0.0000 52213.7033 -108641.7029 300.0729 -160855.4062 -108277.9821 298.3072 195.5946 221.9388 764265.2464 -27.5791 -27.5146 PRESSURE: 291920 -19.6879 -167.964 281.329 -155.847 83.2609 52.8909 205.674 -30.4486 192.702 GPRESSURE: 291920 -68.0226 -226.772 208.24 -111.584 167.363 -64.0899 76.1009 -18.6329 233.08 PRESSAVG: 291920 -14.2752 55.2953 -46.976 73.8375 -49.1704 107.924 -147.988 26.46 52.3187 GPRESSAVG: 291920 -15.0977 43.6851 -43.2858 79.3344 -55.3347 108.056 -144.366 24.0241 60.6784 TIMING: 291920 CPU: 926.806, 0.00307862/step Wall: 926.806, 0.00307862/step, 0.177944 hours remaining, 237.187500 MB of memory in use. ENERGY: 291920 3952.8981 20446.0882 14687.7697 254.0350 -203503.3213 3210.6207 112.0791 0.0000 52175.5056 -108664.3248 299.8533 -160839.8304 -108313.1422 298.8629 85.4251 110.8067 763660.5702 -3.7090 -3.2513 PRESSURE: 291960 -169.218 28.8201 -52.506 18.2823 213.49 270.882 -70.4937 155.991 -273.265 GPRESSURE: 291960 -117.223 67.7295 -71.4786 34.6816 190.522 272.208 -32.1094 265.884 -234.332 PRESSAVG: 291960 34.0866 13.978 88.3336 11.9907 -44.9811 151.178 40.5943 58.9176 9.74289 GPRESSAVG: 291960 32.3308 7.99663 79.736 11.6017 -41.1236 149.436 36.2002 51.6715 6.79581 TIMING: 291960 CPU: 926.931, 0.00311133/step Wall: 926.931, 0.00311133/step, 0.179801 hours remaining, 237.187500 MB of memory in use. ENERGY: 291960 3968.4739 20507.1412 14673.1088 281.4060 -203234.1332 3198.1389 114.2595 0.0000 51815.7974 -108675.8076 297.7861 -160491.6050 -108315.8258 299.3447 -76.3312 -53.6779 764391.2790 -0.3839 -0.6656 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 257.787 205.864 124.255 212.763 -76.058 -39.6377 145.176 -163.557 330.722 GPRESSURE: 292000 298.987 250.25 176.95 178.582 12.6312 -78.3052 84.1839 -78.085 279.432 PRESSAVG: 292000 -57.395 28.9741 -11.5304 19.9746 -111.679 34.6542 1.69105 -98.9273 -9.10309 GPRESSAVG: 292000 -57.8585 38.1504 -0.0315573 21.5641 -106.781 38.0833 4.62471 -102.231 -14.5501 TIMING: 292000 CPU: 927.129, 0.00494712/step Wall: 927.129, 0.00494712/step, 0.285834 hours remaining, 237.187500 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: 292000 3972.7997 20431.6035 14702.9593 242.3439 -203324.4202 2988.4422 109.4413 0.0000 52135.3938 -108741.4364 299.6228 -160876.8302 -108382.7095 298.3312 170.8170 197.0168 763940.9542 -59.3923 -59.7299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 292000 PRESSURE: 292040 69.187 -226.572 -262.451 -179.283 124.636 325.881 -162.943 259.352 -167.292 GPRESSURE: 292040 77.2571 -174.376 -225.484 -223.335 137.966 235.418 -169.231 305.175 -133.321 PRESSAVG: 292040 99.9454 -63.4982 -121.501 -29.8433 87.1466 198.515 -58.4303 88.0163 20.0797 GPRESSAVG: 292040 101.428 -51.3427 -131.292 -43.8792 91.5526 193.623 -55.037 91.1633 16.7725 TIMING: 292040 CPU: 927.275, 0.00364509/step Wall: 927.275, 0.00364509/step, 0.210565 hours remaining, 237.187500 MB of memory in use. ENERGY: 292040 3984.6064 20437.9555 14614.6127 238.7408 -203431.3392 3136.0662 110.5452 0.0000 52134.7937 -108774.0187 299.6194 -160908.8124 -108417.4322 298.9814 8.8439 27.3007 764474.7971 69.0572 69.9178 PRESSURE: 292080 30.5003 -94.7852 22.5634 -16.7001 -161.269 -44.0684 115.063 -13.9252 -29.3044 GPRESSURE: 292080 74.5977 -202.825 32.4442 -35.695 -144.036 -82.2799 89.0954 -133.609 -9.17238 PRESSAVG: 292080 -83.8236 -12.129 -117.035 47.9048 -112.054 -0.462643 -7.77225 -14.7259 -53.3924 GPRESSAVG: 292080 -89.3012 -19.8975 -113.631 62.306 -113.898 4.44298 -10.3103 -15.6135 -47.2477 TIMING: 292080 CPU: 927.399, 0.0030991/step Wall: 927.399, 0.0030991/step, 0.17899 hours remaining, 237.187500 MB of memory in use. ENERGY: 292080 3944.5899 20482.3968 14638.8885 254.8767 -203144.4107 3090.2844 107.4657 0.0000 51881.4345 -108744.4742 298.1633 -160625.9086 -108383.9404 298.5694 -53.3578 -26.2037 765514.7753 -83.0899 -83.4822 PRESSURE: 292120 375.064 -238.161 -30.1254 -169.901 79.5323 -87.3086 -33.6921 31.5197 37.0403 GPRESSURE: 292120 387.946 -275.925 17.1735 -43.1744 156.052 -54.8176 -91.2465 -13.6888 35.4774 PRESSAVG: 292120 -40.2966 -95.4096 -32.2284 -22.3776 13.639 -41.6274 8.36178 36.4557 19.2488 GPRESSAVG: 292120 -28.938 -91.8923 -26.5654 -29.2083 10.0982 -36.9433 1.41775 30.5457 12.9951 TIMING: 292120 CPU: 927.522, 0.00308011/step Wall: 927.522, 0.00308011/step, 0.177859 hours remaining, 237.187500 MB of memory in use. ENERGY: 292120 3935.3304 20170.7028 14699.8029 253.9717 -203355.9222 3257.0287 114.5654 0.0000 51934.8344 -108989.6860 298.4702 -160924.5203 -108625.7578 298.1554 163.8790 193.1584 765159.1351 -2.4696 -1.9482 PRESSURE: 292160 131.263 166.897 -143.552 237.109 -277.017 -112.732 -176.31 31.4197 140.716 GPRESSURE: 292160 160.836 90.3279 -175.855 250.509 -260.845 -121.666 -195.398 81.4656 147.811 PRESSAVG: 292160 123.04 -101.973 -49.1013 -27.6935 44.0301 -32.525 -86.7104 116.224 -49.7335 GPRESSAVG: 292160 117.27 -105.922 -48.4842 -24.0618 49.7862 -37.0842 -87.5019 127.851 -50.448 TIMING: 292160 CPU: 927.646, 0.00310477/step Wall: 927.646, 0.00310477/step, 0.179249 hours remaining, 237.187500 MB of memory in use. ENERGY: 292160 3998.4524 20261.3016 14705.4798 274.0963 -203527.8361 3349.2935 106.8089 0.0000 51866.8805 -108965.5231 298.0797 -160832.4036 -108598.9310 298.0437 -1.6797 15.9340 765372.7160 39.1121 38.8694 PRESSURE: 292200 -187.83 -93.2281 139.735 -25.8446 -255.099 33.2317 100.746 116.234 -191.594 GPRESSURE: 292200 -142.404 45.5124 127.996 -111.367 -319.93 43.4793 228.419 93.7706 -102.704 PRESSAVG: 292200 3.60612 -81.4583 -0.519002 -18.9182 -53.6305 -80.0513 -39.7229 22.8455 17.0746 GPRESSAVG: 292200 3.01015 -81.9185 -5.63445 -18.617 -56.4693 -75.1339 -36.416 14.9692 20.5962 TIMING: 292200 CPU: 927.77, 0.00309085/step Wall: 927.77, 0.00309085/step, 0.178411 hours remaining, 237.187500 MB of memory in use. ENERGY: 292200 3954.8505 20457.2210 14735.4602 258.5768 -203375.0992 3047.2055 106.7517 0.0000 51819.4322 -108995.6013 297.8070 -160815.0335 -108640.5657 297.7430 -211.5078 -188.3459 765532.6543 -10.9833 -10.9543 PRESSURE: 292240 195.682 -93.1523 -128.297 -0.51443 -112.773 99.7356 -183.641 133.386 -167.932 GPRESSURE: 292240 142.103 -47.4217 -142.171 -50.0836 -18.2489 120.886 -127.628 244.655 -138.522 PRESSAVG: 292240 47.3375 -119.977 40.8739 -33.5679 -0.355353 3.57014 -3.28725 62.086 -7.95519 GPRESSAVG: 292240 47.2897 -111.782 35.8175 -38.6712 -4.21774 -0.552008 -6.83507 75.6547 -4.30034 TIMING: 292240 CPU: 927.894, 0.00310067/step Wall: 927.894, 0.00310067/step, 0.178943 hours remaining, 237.171875 MB of memory in use. ENERGY: 292240 3957.4815 20572.2367 14708.5979 246.3483 -203431.4309 3127.7306 116.5417 0.0000 51769.3895 -108933.1047 297.5194 -160702.4942 -108581.2175 297.8288 -28.3409 -4.8892 765040.7841 13.0090 12.9239 PRESSURE: 292280 158.218 -24.205 264.473 56.8976 101.185 -166.551 182.722 -201.196 -211.478 GPRESSURE: 292280 127.058 -100.299 297.203 67.2881 195.476 -204.636 147.814 -78.5454 -199.31 PRESSAVG: 292280 79.664 -24.6436 151.533 63.4841 -25.1932 27.6406 77.1381 30.7803 -2.41924 GPRESSAVG: 292280 83.9709 -32.6247 152.928 64.7842 -24.2311 28.9111 85.3376 26.7059 -7.5594 TIMING: 292280 CPU: 928.018, 0.00311264/step Wall: 928.018, 0.00311264/step, 0.179599 hours remaining, 237.171875 MB of memory in use. ENERGY: 292280 3943.1394 20426.4618 14752.3644 274.7580 -203492.1013 3190.3410 115.3740 0.0000 51869.0801 -108920.5827 298.0923 -160789.6627 -108559.4066 298.2353 15.9750 41.0747 765480.0036 17.3505 17.3935 LDB: ============= START OF LOAD BALANCING ============== 941.214 LDB: ============== END OF LOAD BALANCING =============== 941.214 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 941.216 PRESSURE: 292320 334.364 204.281 10.2184 253.487 241.4 350.278 -20.0848 251.445 597.945 GPRESSURE: 292320 393.456 199.23 16.425 280.842 346.177 275.657 -88.066 146.472 517.572 PRESSAVG: 292320 -63.6476 21.2558 50.937 92.7245 2.01197 50.9419 0.230474 -27.3875 18.4353 GPRESSAVG: 292320 -60.8515 5.14224 52.2315 107.411 -1.88204 45.598 -4.34906 -34.6732 19.5859 TIMING: 292320 CPU: 928.145, 0.00316286/step Wall: 928.145, 0.00316286/step, 0.182462 hours remaining, 239.148438 MB of memory in use. ENERGY: 292320 3938.1122 20519.2828 14718.6547 256.8258 -203833.8506 3634.8125 108.6803 0.0000 51683.7076 -108973.7746 297.0270 -160657.4822 -108614.2703 298.0450 391.2360 419.0683 764349.5180 -14.4001 -14.3825 PRESSURE: 292360 -178.197 152.833 12.3139 135.081 -150.701 -25.4117 36.5631 -107.347 -146.768 GPRESSURE: 292360 -116.71 172.379 87.6145 107.098 -216.522 -75.7097 -3.91164 -82.8863 -73.9169 PRESSAVG: 292360 -21.7197 27.3002 -71.9302 43.6424 -49.5259 76.3909 -73.67 -17.9516 90.6095 GPRESSAVG: 292360 -33.5293 42.3914 -65.3146 30.2768 -39.8959 78.9279 -80.1776 -11.3709 92.8026 TIMING: 292360 CPU: 928.268, 0.00308157/step Wall: 928.268, 0.00308156/step, 0.177738 hours remaining, 239.351562 MB of memory in use. ENERGY: 292360 3966.3139 20459.8110 14603.6124 244.7954 -203164.0807 2988.2401 106.2722 0.0000 51786.9058 -109008.1299 297.6201 -160795.0358 -108644.6270 298.3085 -158.5554 -135.7164 767068.0377 6.4546 6.4591 LDB: ============= START OF LOAD BALANCING ============== 941.525 LDB: Largest compute 6994 load 0.030527 is 15.6% of average load 0.195912 LDB: Average compute 0.004405 is 2.2% of average load 0.195912 LDB: TIME 941.529 LOAD: AVG 0.195912 MAX 0.216314 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.445 MB LDB: TIME 941.529 LOAD: AVG 0.195912 MAX 0.216314 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.445 MB LDB: TIME 941.529 LOAD: AVG 0.195912 MAX 0.216314 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.445 MB LDB: ============== END OF LOAD BALANCING =============== 941.531 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 941.536 PRESSURE: 292400 205.808 26.3847 -70.2495 -12.6162 -251.932 -32.0069 -85.8532 -91.8731 -78.1151 GPRESSURE: 292400 170.096 28.2038 -123.446 6.74898 -137.243 27.7182 -170.079 31.6955 -70.0357 PRESSAVG: 292400 -74.4123 -12.5625 -60.9073 -44.4911 17.273 52.6387 -63.494 -13.3568 -26.3642 GPRESSAVG: 292400 -62.7843 -14.7558 -71.2251 -41.4029 7.38961 64.475 -57.8838 -33.0177 -27.579 TIMING: 292400 CPU: 928.403, 0.00338597/step Wall: 928.403, 0.00338597/step, 0.195258 hours remaining, 240.195312 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: 292400 3958.7138 20296.0849 14610.9629 246.0743 -203359.9246 3037.7138 106.5245 0.0000 52117.8141 -108986.0363 299.5218 -161103.8504 -108623.5164 298.1222 -41.4130 -12.3941 765903.7161 -27.8345 -27.6579 PRESSURE: 292440 29.1132 156.548 66.5967 84.57 -27.777 91.6166 75.1033 23.043 -182.903 GPRESSURE: 292440 30.0645 122.961 67.6942 -81.7742 -67.4167 42.4016 29.5253 -6.28183 -65.4639 PRESSAVG: 292440 36.5468 -18.8763 -89.4489 -76.8247 -38.0452 54.1693 -88.1913 -7.00198 34.1191 GPRESSAVG: 292440 25.9636 -9.53218 -89.0818 -78.9558 -30.6501 45.306 -78.4349 4.74721 35.9837 TIMING: 292440 CPU: 928.527, 0.00308173/step Wall: 928.527, 0.00308173/step, 0.177679 hours remaining, 240.398438 MB of memory in use. ENERGY: 292440 4018.3648 20531.6342 14700.2936 243.4218 -203486.7183 3117.8256 116.8487 0.0000 51678.6075 -109079.7221 296.9977 -160758.3296 -108719.4225 297.8831 -60.5222 -34.2721 764765.8474 10.8736 10.4324 PRESSURE: 292480 45.538 30.4958 70.9571 -46.9728 -194.824 29.3749 130.461 -37.3608 63.5459 GPRESSURE: 292480 3.10039 27.1327 39.6835 -54.7772 -27.4978 -24.9676 98.907 -49.121 7.35879 PRESSAVG: 292480 2.63043 163.615 -118.844 87.7905 -19.0839 157.863 -84.2456 84.1263 -20.4035 GPRESSAVG: 292480 12.924 157.332 -120.091 83.1665 -26.5057 156.521 -81.3667 84.6846 -24.1628 TIMING: 292480 CPU: 928.65, 0.00309365/step Wall: 928.65, 0.00309365/step, 0.178332 hours remaining, 240.398438 MB of memory in use. ENERGY: 292480 3923.3199 20415.9509 14647.4490 245.1812 -203249.7008 3024.5986 105.8214 0.0000 51860.1375 -109027.2424 298.0409 -160887.3799 -108674.6790 297.9688 -28.5801 -5.6795 764731.6402 -12.2856 -12.5815 PRESSURE: 292520 -31.915 37.268 -45.9427 -20.1079 223.889 215.775 4.31938 186.605 18.1601 GPRESSURE: 292520 27.2382 18.5096 31.2125 54.6703 257.823 218.019 -76.8795 224.744 19.7257 PRESSAVG: 292520 7.29608 23.7562 -87.7429 -40.9416 79.7642 33.641 -26.3985 -18.3563 36.761 GPRESSAVG: 292520 2.04998 23.8545 -75.3322 -29.1526 85.5785 41.4734 -34.5558 -24.8017 37.071 TIMING: 292520 CPU: 928.774, 0.00310098/step Wall: 928.774, 0.00310098/step, 0.17872 hours remaining, 240.398438 MB of memory in use. ENERGY: 292520 3921.1457 20473.6026 14675.8495 243.8042 -203354.4682 3063.6474 113.1190 0.0000 51827.3864 -109035.9134 297.8527 -160863.2998 -108684.2506 297.9693 70.0447 101.5955 764373.5735 41.2738 41.5665 PRESSURE: 292560 9.88563 207.349 -115.887 199.225 250.34 62.5735 -70.7365 66.1113 242.861 GPRESSURE: 292560 41.0553 178.709 -165.58 135.327 249.668 39.6081 -108.091 175.699 287.616 PRESSAVG: 292560 -135.557 49.7217 -141.178 3.78888 34.2573 32.2668 -93.5464 25.414 -48.4948 GPRESSAVG: 292560 -133.026 52.5287 -139.362 -7.81685 33.0861 23.6572 -93.9233 28.0164 -50.9862 TIMING: 292560 CPU: 928.898, 0.00309781/step Wall: 928.898, 0.00309781/step, 0.178502 hours remaining, 240.398438 MB of memory in use. ENERGY: 292560 4035.7697 20440.8164 14667.5609 252.0992 -203755.7968 3240.5280 113.9379 0.0000 51956.8997 -109048.1851 298.5970 -161005.0848 -108694.5418 297.7384 167.6955 192.7797 762556.3853 -49.9314 -50.3088 PRESSURE: 292600 195.319 -205.894 74.4344 -175.069 46.8542 97.7423 72.0337 82.0254 202.326 GPRESSURE: 292600 160.459 -160.441 86.8673 -304.403 100.58 174.891 -47.6261 51.8101 253.696 PRESSAVG: 292600 44.6053 75.2956 -74.3608 89.6224 10.3362 81.2462 -46.8739 67.4737 96.7274 GPRESSAVG: 292600 40.4749 81.2637 -80.5085 95.6132 16.1975 89.7761 -45.3956 70.0349 97.8413 TIMING: 292600 CPU: 929.022, 0.00309876/step Wall: 929.022, 0.00309876/step, 0.178523 hours remaining, 240.398438 MB of memory in use. ENERGY: 292600 3905.9302 20480.0083 14598.2562 247.8180 -203550.6211 3170.2480 112.5469 0.0000 52029.6259 -109006.1876 299.0150 -161035.8135 -108646.2925 298.8696 148.1666 171.5783 764225.2039 50.5563 51.5046 PRESSURE: 292640 -123.363 13.5265 -8.32765 80.71 102.303 13.0026 17.0069 60.7159 -350.188 GPRESSURE: 292640 -95.2235 64.8312 -39.5412 76.4516 68.3487 108.252 66.1996 -63.3746 -276.687 PRESSAVG: 292640 90.8133 -39.6904 -4.90856 17.71 38.2442 187.412 4.31545 200.633 -24.2563 GPRESSAVG: 292640 98.4882 -48.3749 -8.74427 20.0921 22.3928 182.659 6.09709 201.103 -16.2301 TIMING: 292640 CPU: 929.146, 0.00308802/step Wall: 929.146, 0.00308802/step, 0.17787 hours remaining, 240.398438 MB of memory in use. ENERGY: 292640 3954.9783 20540.6222 14611.4395 247.6782 -203422.4939 3141.6523 115.7705 0.0000 51899.9006 -108910.4524 298.2694 -160810.3530 -108559.1000 298.2574 -123.7496 -101.1873 764634.1406 34.9337 34.8836 PRESSURE: 292680 -227.612 -56.2994 -110.078 2.18814 8.0161 262.211 -42.9311 300.894 -194.571 GPRESSURE: 292680 -114.555 -140.814 -103.284 36.0338 -24.0582 181.968 -125.981 208.02 -199.199 PRESSAVG: 292680 38.2046 -14.1042 -26.6721 49.2422 42.4123 134.585 19.7587 168.966 -16.0041 GPRESSAVG: 292680 32.2089 -14.5422 -29.6741 52.2712 54.2724 126.731 17.717 169.133 -20.1474 TIMING: 292680 CPU: 929.27, 0.0031054/step Wall: 929.27, 0.0031054/step, 0.178837 hours remaining, 240.398438 MB of memory in use. ENERGY: 292680 3962.1740 20397.2876 14659.9902 256.9946 -203365.4248 3039.1088 112.1662 0.0000 51953.1656 -108984.5378 298.5756 -160937.7034 -108624.2780 298.2838 -138.0557 -112.6040 764870.5448 21.5376 22.1113 PRESSURE: 292720 101.755 39.9614 -119.695 51.3039 112.893 -215.196 -69.4533 -200.079 337.338 GPRESSURE: 292720 145.39 3.37875 -144.504 33.7946 146.849 -181.015 -144.065 -69.8716 340.924 PRESSAVG: 292720 24.1797 18.2643 -96.4179 51.5353 74.0347 -82.5406 -36.222 -58.1496 11.1327 GPRESSAVG: 292720 27.5891 13.4141 -95.6275 41.6492 73.7673 -71.3284 -37.5242 -55.3827 6.60483 TIMING: 292720 CPU: 929.396, 0.00314008/step Wall: 929.396, 0.00314008/step, 0.180799 hours remaining, 240.398438 MB of memory in use. ENERGY: 292720 3964.4898 20532.5337 14666.2814 261.3361 -203431.4102 3171.3498 101.7736 0.0000 51836.7106 -108896.9351 297.9063 -160733.6457 -108534.6443 298.0218 183.9950 211.0541 764775.8324 36.4490 35.9871 PRESSURE: 292760 -189.517 139.363 -231.944 57.2864 -193.624 -58.1051 -219.291 -117.935 -119.006 GPRESSURE: 292760 -165.331 122.985 -206.513 38.1985 -110.218 -199.91 -90.2914 -147.748 -156.184 PRESSAVG: 292760 -46.9253 -32.9029 -66.5322 -65.4116 47.3899 -18.706 -44.7134 -33.1883 5.70108 GPRESSAVG: 292760 -54.6696 -30.3386 -58.6384 -50.5723 47.9159 -26.0313 -45.4044 -39.9868 13.0329 TIMING: 292760 CPU: 929.52, 0.0031017/step Wall: 929.52, 0.0031017/step, 0.178555 hours remaining, 240.398438 MB of memory in use. ENERGY: 292760 3984.3303 20538.9225 14663.3895 243.9176 -203233.4250 2927.0524 102.4474 0.0000 51994.4573 -108778.9080 298.8129 -160773.3653 -108421.6632 298.1248 -167.3824 -143.9107 765330.9254 2.0552 2.0930 PRESSURE: 292800 183.978 5.13741 -31.9787 -97.731 25.589 -73.6285 -10.6565 -178.689 -51.8621 GPRESSURE: 292800 198.95 -47.4313 -97.1614 -44.8234 37.1337 -14.739 -31.6099 -304.119 -0.4831 PRESSAVG: 292800 57.6756 71.8894 67.132 -31.0932 -124.7 -106.345 89.2363 -199.596 -22.4942 GPRESSAVG: 292800 64.6515 71.978 65.2112 -31.7962 -121.995 -103.514 93.4196 -197.188 -31.9117 TIMING: 292800 CPU: 929.644, 0.0031155/step Wall: 929.644, 0.0031155/step, 0.179315 hours remaining, 240.398438 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: 292800 3958.6761 20564.3315 14664.1799 243.7841 -203480.5117 3108.7257 113.4262 0.0000 52023.5842 -108803.8039 298.9803 -160827.3882 -108446.4852 298.5971 52.5682 78.5335 764873.3960 -29.8395 -29.7517 PRESSURE: 292840 -56.389 9.40574 -56.1886 -74.8064 -151.571 325.993 -88.9895 212.03 -266.739 GPRESSURE: 292840 -5.02534 -101.847 25.4626 -72.836 -132.438 294.393 -98.7656 214.523 -259.846 PRESSAVG: 292840 31.2923 -1.61307 -16.2431 -105.241 -20.2661 135.349 -19.2654 32.4056 -52.9158 GPRESSAVG: 292840 29.5077 0.626196 -17.8935 -114.991 -20.2321 140.895 -16.744 35.9035 -48.5509 TIMING: 292840 CPU: 929.768, 0.00308795/step Wall: 929.768, 0.00308795/step, 0.177694 hours remaining, 240.398438 MB of memory in use. ENERGY: 292840 3976.7960 20506.8507 14612.6036 248.0732 -203312.9374 3035.7243 120.6505 0.0000 52073.9716 -108738.2675 299.2698 -160812.2391 -108374.3994 298.5953 -158.2330 -132.4366 765795.2166 -13.9632 -13.0918 PRESSURE: 292880 -195.88 225.195 42.5743 215.749 -237.735 51.8722 3.96338 -17.603 -421.598 GPRESSURE: 292880 -176.229 144.388 60.9985 339.967 -203.596 78.5296 -2.22655 -48.6447 -409.931 PRESSAVG: 292880 -44.3499 -20.8865 19.7357 -64.5722 75.8084 70.9786 -22.3417 -29.1131 -23.7241 GPRESSAVG: 292880 -39.742 -19.0739 20.5423 -59.0142 68.2555 72.2284 -24.0383 -43.2982 -21.4261 TIMING: 292880 CPU: 929.891, 0.00308495/step Wall: 929.891, 0.00308495/step, 0.177487 hours remaining, 240.398438 MB of memory in use. ENERGY: 292880 3997.1082 20482.1979 14672.0627 230.6581 -203153.0213 2907.8828 120.1900 0.0000 51962.5564 -108780.3652 298.6295 -160742.9216 -108415.7975 299.0291 -285.0710 -263.2522 766083.5108 2.5781 2.3625 PRESSURE: 292920 -179.01 16.7602 35.7648 64.7785 -196.502 28.4269 5.37935 35.5751 -31.2165 GPRESSURE: 292920 -137.428 -77.8902 10.1014 120.509 -218.125 1.83742 52.5689 35.1251 33.0632 PRESSAVG: 292920 96.5354 10.9498 46.8422 33.5738 -70.2332 141.666 19.6718 112.42 29.1373 GPRESSAVG: 292920 93.0388 6.50938 46.37 33.541 -70.6849 134.033 13.6728 128.386 31.2617 TIMING: 292920 CPU: 930.015, 0.00309849/step Wall: 930.015, 0.00309849/step, 0.178232 hours remaining, 240.398438 MB of memory in use. ENERGY: 292920 3988.0027 20408.1244 14649.5558 252.5773 -203359.9418 2898.4101 109.0293 0.0000 52293.4895 -108760.7526 300.5314 -161054.2421 -108392.9126 299.4035 -135.5763 -107.4966 764859.1814 18.4799 17.8719 PRESSURE: 292960 -68.1552 83.7744 158.909 143.412 -137.081 -9.26169 137.505 95.6236 124.763 GPRESSURE: 292960 -95.6564 -5.51087 160.042 160.612 -62.4296 -162.277 166.962 139.444 138.281 PRESSAVG: 292960 55.0082 59.1679 53.1124 119.12 38.4233 -36.4446 31.1265 34.7653 -9.58469 GPRESSAVG: 292960 53.7671 63.3191 49.2666 113.137 41.7951 -32.4901 31.4618 31.2451 -12.0051 TIMING: 292960 CPU: 930.138, 0.00308162/step Wall: 930.138, 0.00308162/step, 0.177227 hours remaining, 240.398438 MB of memory in use. ENERGY: 292960 4021.2076 20284.4564 14675.1720 239.0185 -203242.1574 3043.6549 110.5022 0.0000 52107.1444 -108761.0015 299.4605 -160868.1459 -108395.9967 298.9209 -26.8243 -6.6017 766182.0140 27.9490 27.8524 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: 293000 87.7704 37.2687 82.4707 115.753 -400.691 -55.1224 53.8198 53.029 -142.047 GPRESSURE: 293000 158.686 62.1757 10.2513 108.767 -274.809 -12.688 189.082 105.755 -259.784 PRESSAVG: 293000 149.522 -6.33455 47.3812 58.0092 -92.8 -89.4454 25.018 13.4905 45.0145 GPRESSAVG: 293000 153.572 -2.81331 36.4838 59.6583 -89.199 -87.2768 38.6104 12.9922 40.1999 TIMING: 293000 CPU: 930.34, 0.00504832/step Wall: 930.34, 0.00504832/step, 0.290278 hours remaining, 240.398438 MB of memory in use. ENERGY: 293000 4024.9817 20492.2539 14607.0111 243.5987 -203624.3804 3147.6082 114.4442 0.0000 52201.1623 -108793.3202 300.0008 -160994.4825 -108431.5936 299.0891 -151.6561 -125.3024 765708.4318 33.9123 34.8577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 293000 PRESSURE: 293040 -348.611 -123.787 -152.396 -44.7534 -141.364 168.951 -164.454 240.154 -405.111 GPRESSURE: 293040 -289.512 -114.186 -172.929 -5.14433 -175.297 208.54 -60.9085 36.5575 -360.266 PRESSAVG: 293040 73.2765 24.521 3.70039 106.952 -98.0882 70.9703 -27.7035 162.666 -94.1215 GPRESSAVG: 293040 69.159 22.0973 25.4043 109.83 -105.369 63.6023 -41.7898 172.911 -84.3522 TIMING: 293040 CPU: 930.486, 0.00364901/step Wall: 930.486, 0.00364901/step, 0.209778 hours remaining, 240.398438 MB of memory in use. ENERGY: 293040 3947.9014 20456.5342 14677.2753 265.8371 -203443.4172 3099.9641 112.1592 0.0000 52159.9762 -108723.7698 299.7641 -160883.7459 -108355.6262 299.2252 -298.3621 -275.0249 765910.2904 -39.6444 -40.1875 PRESSURE: 293080 378.192 137.845 104.771 131.451 -245.459 -220.953 120.509 -216.939 -79.5038 GPRESSURE: 293080 399.01 147.481 94.4437 87.0475 -209.672 -167.394 1.18418 -121.607 -38.178 PRESSAVG: 293080 102.565 -105.943 -62.3591 -62.5324 -116.674 60.5625 -51.4053 88.9954 -31.9327 GPRESSAVG: 293080 105.968 -112.158 -75.4734 -55.7334 -115.706 57.8532 -47.6841 83.9422 -35.3708 TIMING: 293080 CPU: 930.61, 0.00308834/step Wall: 930.61, 0.00308834/step, 0.177511 hours remaining, 240.398438 MB of memory in use. ENERGY: 293080 3927.5670 20385.1730 14656.3511 274.7877 -202909.9446 2933.5516 114.9860 0.0000 51938.8784 -108678.6498 298.4934 -160617.5282 -108319.8036 298.6202 17.7431 50.3867 766273.1561 -15.3470 -15.0364 PRESSURE: 293120 -44.45 -102.784 -212.007 -101.96 198.708 180.287 -243.726 170.819 -167.038 GPRESSURE: 293120 -35.4877 -33.3406 -223.658 -164.168 238.762 77.1398 -78.4459 140.314 -141.894 PRESSAVG: 293120 -62.6883 42.5669 8.19624 26.6978 47.3175 33.5334 7.405 42.9615 -69.9003 GPRESSAVG: 293120 -70.773 49.1064 5.82646 17.9488 51.4323 35.0947 10.8429 36.6945 -66.6442 TIMING: 293120 CPU: 930.732, 0.00306148/step Wall: 930.732, 0.00306148/step, 0.175933 hours remaining, 240.398438 MB of memory in use. ENERGY: 293120 3905.7577 20329.4026 14600.0904 254.4829 -202883.8062 2941.6307 110.3683 0.0000 52058.0086 -108684.0649 299.1781 -160742.0735 -108316.5288 298.7778 -4.2601 20.4601 765543.0986 -28.4237 -28.6616 PRESSURE: 293160 5.76937 -8.2377 43.3188 24.7337 35.8221 48.6541 -7.68192 -53.0242 -340.537 GPRESSURE: 293160 144.145 -68.6701 18.5759 137.09 -79.0924 118.13 -13.2217 -99.4732 -297.111 PRESSAVG: 293160 -25.1159 -46.7926 71.3825 -31.3198 -44.1418 13.1455 19.8188 -42.012 -17.3436 GPRESSAVG: 293160 -6.71605 -40.9708 81.6646 -33.3333 -55.6123 4.82162 11.2771 -30.6328 -22.5639 TIMING: 293160 CPU: 930.856, 0.00309487/step Wall: 930.856, 0.00309488/step, 0.177818 hours remaining, 240.398438 MB of memory in use. ENERGY: 293160 4000.7919 20315.9300 14543.5821 240.6575 -202620.5227 2801.3312 119.9600 0.0000 51834.9767 -108763.2932 297.8963 -160598.2700 -108398.3286 297.9799 -99.6487 -77.3528 765860.2546 -28.8671 -28.2974 PRESSURE: 293200 73.3643 -45.478 -90.6697 40.2418 64.791 44.3881 -108.345 -99.0138 363.898 GPRESSURE: 293200 91.2208 -81.2816 -138.206 41.978 156.996 54.1067 -110.197 -136.642 353.738 PRESSAVG: 293200 -9.81316 -63.417 83.9719 -2.36146 53.8749 108.063 40.2977 -33.3033 34.995 GPRESSAVG: 293200 -20.0578 -74.4276 80.6897 10.7651 65.1049 122.094 44.1492 -43.6269 33.5883 TIMING: 293200 CPU: 930.979, 0.00308271/step Wall: 930.979, 0.00308271/step, 0.177084 hours remaining, 240.398438 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: 293200 4021.1381 20278.1096 14600.7772 254.3748 -203126.7207 3187.5838 115.4844 0.0000 51848.9906 -108820.2622 297.9769 -160669.2528 -108462.2811 298.0189 167.3511 200.6514 765184.2415 26.3523 26.2118 PRESSURE: 293240 50.8282 -24.7739 -93.7773 88.5858 102.956 192.769 -62.8174 72.1594 469.963 GPRESSURE: 293240 61.9142 -163.514 -112.558 69.4437 142.893 239.566 15.6504 242.35 498.058 PRESSAVG: 293240 -4.27401 -49.8756 -42.2263 43.9981 -44.9991 80.5239 -30.579 -43.3692 -6.89704 GPRESSAVG: 293240 -4.56029 -43.6609 -40.4756 37.6026 -46.1379 75.182 -27.579 -39.4321 -6.2619 TIMING: 293240 CPU: 931.103, 0.00309707/step Wall: 931.103, 0.00309707/step, 0.177875 hours remaining, 240.398438 MB of memory in use. ENERGY: 293240 3888.9748 20330.4551 14682.2594 245.7276 -203275.6039 3151.5892 114.5626 0.0000 52116.4920 -108745.5433 299.5142 -160862.0353 -108379.8410 298.2785 207.9160 234.2882 764652.0455 -18.7234 -18.9867 PRESSURE: 293280 86.4597 -284.43 51.1687 -210.913 -98.8683 430.988 106.273 378.233 126.214 GPRESSURE: 293280 47.6932 -167.244 77.038 -180.732 -3.24503 356.679 219.632 358.739 152.445 PRESSAVG: 293280 49.0087 7.22932 -34.5491 103.624 -43.8364 57.6607 20.3742 -33.9184 48.2015 GPRESSAVG: 293280 51.2671 -0.855199 -37.3425 104.713 -41.2916 57.7145 22.1275 -26.6605 44.3029 TIMING: 293280 CPU: 931.227, 0.00309378/step Wall: 931.227, 0.00309378/step, 0.177652 hours remaining, 240.398438 MB of memory in use. ENERGY: 293280 3951.3042 20466.8130 14596.1357 253.6986 -203319.9515 3248.4616 113.5396 0.0000 51972.3339 -108717.6648 298.6857 -160689.9987 -108354.6075 298.3678 37.9352 65.6311 763329.2065 17.7913 18.0928 PRESSURE: 293320 89.9521 116.775 -50.1448 123.681 -234.186 -166.626 3.06112 -184.069 -113.588 GPRESSURE: 293320 79.7925 75.2391 -118.526 66.2096 -198.696 -137.218 39.0627 -47.5132 -59.2141 PRESSAVG: 293320 -8.2088 -39.2387 -9.96187 4.37466 -38.105 -31.3716 40.8474 -54.316 -62.626 GPRESSAVG: 293320 -9.40211 -21.835 -7.14277 -1.85553 -40.9491 -22.5314 39.7483 -68.8 -59.1059 TIMING: 293320 CPU: 931.35, 0.00306592/step Wall: 931.35, 0.00306592/step, 0.176018 hours remaining, 240.398438 MB of memory in use. ENERGY: 293320 3968.8551 20468.9777 14567.6066 242.9841 -203022.7896 3022.1367 113.0228 0.0000 51944.7782 -108694.4286 298.5274 -160639.2067 -108333.1726 298.5225 -85.9408 -59.3725 765765.8226 -36.3133 -36.4857 PRESSURE: 293360 -169.061 204.734 69.2019 154.01 -76.9193 325.619 110.134 320.019 -38.7865 GPRESSURE: 293360 -116.557 340.372 79.8788 65.4547 -19.527 251.133 104.049 339.652 -51.9653 PRESSAVG: 293360 -15.4739 142.787 -57.6713 122.612 13.2932 66.4216 -7.4548 53.6412 41.7699 GPRESSAVG: 293360 -12.2102 133.787 -54.0482 123.429 17.836 56.0066 -16.426 60.3046 35.8075 TIMING: 293360 CPU: 931.472, 0.00305981/step Wall: 931.472, 0.00305981/step, 0.175633 hours remaining, 240.398438 MB of memory in use. ENERGY: 293360 4027.3494 20421.6307 14604.5090 247.2133 -203061.3175 3112.1334 104.7271 0.0000 51784.8110 -108758.9435 297.6080 -160543.7546 -108401.9347 298.4840 -94.9224 -62.6830 765592.0982 13.1964 13.8111 PRESSURE: 293400 169.638 36.0326 -73.56 -37.2362 286.433 110.159 -82.6782 146.247 -148.457 GPRESSURE: 293400 226.701 41.9966 -207.947 -70.2708 281.493 43.3643 -199.311 195.501 -126.983 PRESSAVG: 293400 27.9556 5.67704 7.25247 -66.1873 19.6648 39.833 28.456 59.954 -131.141 GPRESSAVG: 293400 22.7171 2.8935 -0.320386 -71.8618 15.5734 44.438 37.0334 59.1039 -122.266 TIMING: 293400 CPU: 931.595, 0.00306969/step Wall: 931.595, 0.00306967/step, 0.176165 hours remaining, 240.398438 MB of memory in use. ENERGY: 293400 4050.5817 20407.1258 14571.0460 252.1167 -203272.4738 3296.8412 102.5659 0.0000 51841.5032 -108750.6933 297.9338 -160592.1966 -108393.5262 297.9655 102.5377 127.0706 766148.2033 -27.8404 -27.9917 PRESSURE: 293440 247.012 -27.4198 255.645 -65.2386 284.541 123.208 187.581 126.181 97.2204 GPRESSURE: 293440 293.962 2 335.019 -55.1532 323.55 115.369 273.042 129.326 92.6932 PRESSAVG: 293440 -12.0874 20.5507 0.335348 -37.3377 36.0426 8.76381 -55.7077 16.7179 29.1229 GPRESSAVG: 293440 -11.6718 14.7817 -7.68165 -33.8901 38.1937 10.6039 -55.5527 13.441 27.2341 TIMING: 293440 CPU: 931.717, 0.00306363/step Wall: 931.717, 0.00306364/step, 0.175785 hours remaining, 240.398438 MB of memory in use. ENERGY: 293440 4021.3202 20486.6432 14552.5694 228.2539 -203878.8447 3623.2870 101.3144 0.0000 52097.3434 -108768.1133 299.4041 -160865.4567 -108404.1226 298.6374 209.5911 236.7349 763276.5071 17.6927 17.9187 PRESSURE: 293480 76.4601 86.7953 0.0747638 71.5527 -224.165 -184.465 -42.8041 -127.497 306.388 GPRESSURE: 293480 68.6029 132.972 22.5806 54.6452 -224.022 -218.533 0.502295 -70.027 367.433 PRESSAVG: 293480 92.6326 25.6686 111.887 0.883039 -99.7082 -155.058 57.6419 -125.69 94.5523 GPRESSAVG: 293480 97.831 39.3067 126.435 4.48195 -103.398 -156.962 62.5542 -127.397 92.9348 TIMING: 293480 CPU: 931.84, 0.00307405/step Wall: 931.84, 0.00307405/step, 0.176348 hours remaining, 240.398438 MB of memory in use. ENERGY: 293480 4038.1411 20473.3699 14636.0357 252.0052 -202728.7926 2751.6639 112.5672 0.0000 51653.5741 -108811.4357 296.8538 -160465.0098 -108454.5728 297.8981 52.8943 70.6712 766867.8134 29.1589 29.1226 PRESSURE: 293520 56.4249 118.137 495.165 115.832 261.646 -90.2541 508.727 12.9286 82.9387 GPRESSURE: 293520 58.5276 113.603 489.253 63.3867 344.379 -22.1524 431.321 -27.3162 97.4044 PRESSAVG: 293520 54.2168 81.8897 88.4987 75.0536 -112 -127.557 70.8976 -38.5492 -11.2335 GPRESSAVG: 293520 53.7666 78.375 81.029 75.7338 -106.403 -130.009 68.9478 -36.3049 -15.7176 TIMING: 293520 CPU: 931.963, 0.0030712/step Wall: 931.963, 0.0030712/step, 0.176151 hours remaining, 240.398438 MB of memory in use. ENERGY: 293520 3966.1323 20289.1949 14646.3303 247.8416 -203190.3706 3182.3726 110.8004 0.0000 51919.1140 -108828.5847 298.3799 -160747.6986 -108472.0161 297.0168 133.6698 166.7703 765232.4859 -23.0055 -22.7846 PRESSURE: 293560 465.341 55.1737 -81.7647 92.3786 -76.1161 57.121 -20.3496 142.374 451.652 GPRESSURE: 293560 482.211 50.5899 -153.812 67.5421 -59.4493 106.792 -6.92863 10.5269 490.509 PRESSAVG: 293560 -14.3931 -4.7747 53.7425 6.48571 23.7753 -38.5328 103.794 63.0389 -22.2089 GPRESSAVG: 293560 -13.2801 -6.00605 55.7261 -4.66554 16.2368 -37.7296 101.741 61.1263 -15.5065 TIMING: 293560 CPU: 932.086, 0.00307702/step Wall: 932.086, 0.00307702/step, 0.17645 hours remaining, 240.398438 MB of memory in use. ENERGY: 293560 3928.2293 20535.1190 14628.7617 235.0027 -202982.8635 3207.2278 103.0637 0.0000 51451.9461 -108893.5131 295.6950 -160345.4593 -108542.0767 297.5627 280.2922 304.4235 765672.6877 -4.2756 -4.1833 PRESSURE: 293600 -413.83 -394.618 143.142 -338.52 -100.552 91.4455 206.822 131.298 228.923 GPRESSURE: 293600 -313.354 -343.165 111.557 -348.371 -116.663 68.0994 245.671 186.499 207.652 PRESSAVG: 293600 -51.1867 -167.136 -39.2025 -115.092 -26.9775 -97.1358 19.9786 -25.5921 -27.3309 GPRESSAVG: 293600 -52.5756 -169.737 -38.1907 -104.651 -26.8762 -98.4571 12.5828 -17.3082 -27.0578 TIMING: 293600 CPU: 932.21, 0.00309565/step Wall: 932.21, 0.00309565/step, 0.177484 hours remaining, 240.398438 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: 293600 3998.9003 20437.5667 14583.8975 266.8918 -203232.6055 3192.5996 105.2207 0.0000 51759.3910 -108888.1379 297.4619 -160647.5289 -108533.6798 297.7347 -95.1528 -74.1217 765754.9336 -35.1650 -35.5032 PRESSURE: 293640 166.4 86.101 -71.0964 147.468 214.086 -261.415 -18.8942 -284.791 -105.248 GPRESSURE: 293640 107.874 82.4037 -7.82555 174.353 273.329 -256.168 -68.9234 -159.576 -28.0363 PRESSAVG: 293640 22.148 -38.5005 39.5273 22.4481 61.2281 -66.5617 94.4785 -54.1669 24.0537 GPRESSAVG: 293640 21.2864 -40.2503 41.9212 13.6733 67.2585 -63.2431 97.4878 -54.6487 21.3917 TIMING: 293640 CPU: 932.333, 0.00307882/step Wall: 932.333, 0.00307882/step, 0.176485 hours remaining, 240.398438 MB of memory in use. ENERGY: 293640 3920.3252 20451.4828 14604.4944 247.2536 -203277.6431 3200.8932 110.5524 0.0000 51868.9202 -108873.7214 298.0914 -160742.6416 -108521.2780 298.1972 91.7461 117.7222 764985.0310 35.8099 36.6455 PRESSURE: 293680 9.21585 -80.8887 -34.7833 -55.5744 27.2749 -57.2717 35.1908 -163.652 -165.172 GPRESSURE: 293680 34.2506 -48.0488 -61.2086 -57.8343 54.5834 -101.385 55.8093 -179.543 -159.011 PRESSAVG: 293680 -15.5141 -49.598 -46.4632 -1.87264 67.8509 148.832 16.4519 87.1323 -15.7742 GPRESSAVG: 293680 -16.7762 -38.9203 -48.3862 3.52481 67.5288 140.444 24.6314 89.3842 -15.1315 TIMING: 293680 CPU: 932.456, 0.0030812/step Wall: 932.456, 0.0030812/step, 0.176587 hours remaining, 240.398438 MB of memory in use. ENERGY: 293680 3916.2641 20420.9886 14524.6180 251.5885 -202963.2474 3016.0872 113.6920 0.0000 51810.8873 -108909.1218 297.7579 -160720.0090 -108546.2517 298.0828 -42.8938 -23.3922 764801.9730 12.1875 11.8737 PRESSURE: 293720 -7.88013 105.894 -264.702 59.3254 145.372 85.1198 -97.7378 -33.2034 451.498 GPRESSURE: 293720 17.7824 125.323 -206.072 114.173 202.761 139.689 -2.95699 71.7739 481.29 PRESSAVG: 293720 -48.6435 12.1325 -128.018 2.50899 -50.8515 5.20238 -16.4687 -112.336 1.36957 GPRESSAVG: 293720 -41.7174 -1.87843 -135.345 6.22992 -49.5758 18.3393 -20.1951 -121.68 -4.27033 TIMING: 293720 CPU: 932.58, 0.00309437/step Wall: 932.58, 0.00309437/step, 0.177307 hours remaining, 240.398438 MB of memory in use. ENERGY: 293720 3967.2097 20389.2689 14645.4128 246.3202 -203509.9979 3442.7668 117.2523 0.0000 51639.5552 -109062.2120 296.7732 -160701.7672 -108695.6176 297.8177 196.3301 233.9447 764137.9367 -32.7085 -31.8545 PRESSURE: 293760 -97.9914 14.6023 -94.9674 -46.9957 161.967 242.083 88.7086 121.662 252.339 GPRESSURE: 293760 -65.5718 68.2345 -156.871 -48.1547 191.485 119.008 132.688 101.242 259.475 PRESSAVG: 293760 -62.5606 57.1144 -101.775 -1.38536 120.128 93.0345 74.0784 -11.2434 20.7173 GPRESSAVG: 293760 -67.0066 54.7647 -86.5206 -6.94465 117.507 74.6188 65.8667 -16.9 26.2316 TIMING: 293760 CPU: 932.704, 0.00309333/step Wall: 932.704, 0.00309333/step, 0.177213 hours remaining, 240.398438 MB of memory in use. ENERGY: 293760 3942.6676 20325.8592 14567.2939 240.9351 -202935.3795 2829.2407 113.4402 0.0000 51858.0181 -109057.9246 298.0287 -160915.9427 -108696.4566 297.8046 105.4380 128.4627 764254.7965 26.0950 25.5772 PRESSURE: 293800 355.412 -18.656 -202.467 -63.8238 29.7695 266.237 7.54379 91.6613 223.182 GPRESSURE: 293800 307.014 -30.8111 -260.312 26.7876 107.167 191.198 132.822 115.752 268.504 PRESSAVG: 293800 57.8597 -50.6521 -193.433 -112.724 -52.957 172.248 3.89441 13.6778 38.4628 GPRESSAVG: 293800 61.4948 -46.9066 -209.383 -98.9955 -52.139 182.454 17.1119 23.7911 34.5884 TIMING: 293800 CPU: 932.828, 0.00309556/step Wall: 932.828, 0.00309556/step, 0.177307 hours remaining, 240.398438 MB of memory in use. ENERGY: 293800 3922.0036 20428.5870 14672.6071 249.6322 -203324.9611 3199.7683 118.2788 0.0000 51666.8529 -109067.2314 296.9301 -160734.0843 -108707.6978 297.7491 202.7877 227.5617 764223.8616 14.4552 14.6481 PRESSURE: 293840 -211.948 391.309 -195.609 370.162 -18.3751 97.2688 -54.12 -62.8256 28.7575 GPRESSURE: 293840 -28.8031 302.828 -263.953 427.347 -125.675 190.865 14.8079 -78.5691 29.1305 PRESSAVG: 293840 -8.66526 55.9814 -201.634 30.3694 -59.5148 118.386 -15.6165 -47.3018 -29.4824 GPRESSAVG: 293840 -14.7532 50.0825 -200.056 28.3203 -61.946 121.229 -19.6264 -45.8656 -20.5108 TIMING: 293840 CPU: 932.952, 0.00311241/step Wall: 932.952, 0.00311241/step, 0.178237 hours remaining, 240.398438 MB of memory in use. ENERGY: 293840 4009.9579 20378.8275 14598.0577 249.0615 -203184.6432 2865.6855 122.6581 0.0000 51846.2206 -109114.1743 297.9609 -160960.3949 -108757.9581 297.5915 -67.1885 -41.7825 764740.9440 -32.5541 -32.4033 PRESSURE: 293880 -232.201 -147.814 239.961 -137.229 -118.935 39.223 273.815 -74.2934 -158.766 GPRESSURE: 293880 -249.529 -214.382 211.717 -45.3439 -121.045 50.0749 219.384 19.3196 -59.1078 PRESSAVG: 293880 64.8091 -40.3762 -79.5712 -46.3453 -117.159 201.872 13.5924 64.7115 79.7923 GPRESSAVG: 293880 68.7498 -22.6998 -80.408 -44.1036 -113.743 201.043 9.1174 54.3875 72.8634 TIMING: 293880 CPU: 933.076, 0.00309388/step Wall: 933.076, 0.00309388/step, 0.177142 hours remaining, 240.398438 MB of memory in use. ENERGY: 293880 3957.4598 20666.8193 14537.6168 228.9301 -202985.3365 2929.3563 121.1439 0.0000 51499.1355 -109044.8748 295.9662 -160544.0103 -108699.0939 298.1138 -169.9669 -143.2271 764507.9420 9.1475 9.2901 PRESSURE: 293920 -0.315303 206.27 -174.368 225.085 -202.737 -146.639 -253.145 -179.289 169.643 GPRESSURE: 293920 -6.48863 238.012 -105.944 270.493 -51.6246 -163.952 -106.331 -153.054 109.685 PRESSAVG: 293920 -29.2858 49.8102 42.0116 58.0641 19.9129 -69.4824 7.24839 -148.904 0.0766619 GPRESSAVG: 293920 -34.4739 43.1172 39.6499 45.2069 19.9466 -62.1496 23.1299 -146.055 5.5105 TIMING: 293920 CPU: 933.2, 0.00310228/step Wall: 933.2, 0.00310228/step, 0.177588 hours remaining, 240.398438 MB of memory in use. ENERGY: 293920 4025.9173 20525.7994 14564.6153 273.7608 -203172.2295 2893.5709 121.3486 0.0000 51711.8235 -109055.3937 297.1886 -160767.2172 -108700.5172 297.8916 -11.1365 17.1905 763297.3181 -3.0988 -3.0056 PRESSURE: 293960 -8.51948 50.6422 137.357 100.057 386.229 -11.8591 56.4947 -24.3865 421.281 GPRESSURE: 293960 51.8133 121.804 144.674 25.2648 399.229 36.8861 166.792 -82.4186 419.202 PRESSAVG: 293960 87.6229 5.8304 72.7046 37.7944 23.2886 14.9788 -5.73077 10.9035 -82.1307 GPRESSAVG: 293960 93.1496 2.46263 82.8646 48.5132 23.0412 11.4859 -20.1831 10.4037 -87.4773 TIMING: 293960 CPU: 933.325, 0.00311097/step Wall: 933.325, 0.00311097/step, 0.178051 hours remaining, 240.398438 MB of memory in use. ENERGY: 293960 3942.4208 20600.3629 14562.1076 255.7337 -203504.5098 3079.7219 114.2230 0.0000 51890.6457 -109059.2943 298.2163 -160949.9400 -108715.9740 298.3741 266.3304 290.0815 762823.5108 9.5936 9.5712 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 123.667 20.3837 143.187 68.4582 52.9444 134.224 78.48 51.8151 19.3729 GPRESSURE: 294000 195.852 80.151 217.949 -41.4814 36.6032 178.52 6.46296 82.4169 53.0826 PRESSAVG: 294000 80.2189 17.7139 123.078 63.2684 27.869 15.549 47.634 -36.6157 -13.0412 GPRESSAVG: 294000 76.5355 17.9192 118.761 48.1476 23.4875 16.2539 53.3881 -38.615 -4.39901 TIMING: 294000 CPU: 933.513, 0.00471688/step Wall: 933.513, 0.00471688/step, 0.269911 hours remaining, 240.398438 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: 294000 3970.8212 20370.0911 14498.5566 260.7106 -203139.4027 3060.7940 110.5023 0.0000 51738.4823 -109129.4447 297.3418 -160867.9270 -108767.3178 298.5179 65.3280 95.1792 763034.2928 31.6822 31.8746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 294000 PRESSURE: 294040 485.322 126.278 110.52 187.997 13.9177 173.99 89.0144 86.123 411.077 GPRESSURE: 294040 452.582 53.4443 155.981 132.515 86.482 104.981 95.5847 67.3804 465.307 PRESSAVG: 294040 13.8486 17.631 70.9769 76.7184 -14.4233 120.871 35.2855 26.5961 88.9574 GPRESSAVG: 294040 18.9112 24.9768 75.5462 77.8583 -4.93685 113.102 31.863 26.8779 75.4736 TIMING: 294040 CPU: 933.648, 0.00336211/step Wall: 933.648, 0.00336211/step, 0.19235 hours remaining, 240.398438 MB of memory in use. ENERGY: 294040 3962.7069 20395.3542 14589.5024 242.7474 -203314.8626 3141.7436 111.7864 0.0000 51896.1690 -108974.8525 298.2480 -160871.0216 -108621.6811 297.8610 303.4388 334.7905 762917.8540 29.4609 29.8160 PRESSURE: 294080 -110.668 89.9756 16.239 111.878 285.885 103.007 15.8812 6.767 278.072 GPRESSURE: 294080 -5.90373 9.28301 54.7302 79.1044 196.83 126.289 8.34119 -0.513213 325.466 PRESSAVG: 294080 -38.16 -26.2508 -22.2864 21.9971 33.2602 119.983 -36.8969 21.8167 9.60149 GPRESSAVG: 294080 -39.8463 -31.1013 -26.3586 25.6639 24.8443 116.939 -42.1205 32.8716 18.2684 TIMING: 294080 CPU: 933.771, 0.00308996/step Wall: 933.771, 0.00308996/step, 0.176746 hours remaining, 240.398438 MB of memory in use. ENERGY: 294080 3920.2200 20399.8465 14534.2913 241.2432 -203110.9777 2929.2450 121.4353 0.0000 51956.8364 -109007.8601 298.5967 -160964.6965 -108645.1979 297.4052 151.0967 172.1307 763925.0906 1.5672 1.0888 PRESSURE: 294120 193.819 -32.9959 122.258 -97.0268 277.444 212.537 109.845 209.556 -186.883 GPRESSURE: 294120 136.182 -9.81112 148.309 -92.5882 368.779 225.264 145.548 124.133 -121.688 PRESSAVG: 294120 81.5588 34.6476 82.7385 9.85851 42.1861 133.372 77.0009 87.561 0.546243 GPRESSAVG: 294120 76.3928 30.8126 82.3139 10.7464 50.3418 130.333 80.5605 82.6201 -1.69763 TIMING: 294120 CPU: 933.896, 0.00310668/step Wall: 933.896, 0.00310668/step, 0.177668 hours remaining, 240.398438 MB of memory in use. ENERGY: 294120 3957.4951 20506.3260 14642.9065 245.8132 -203410.0195 3117.2240 111.5297 0.0000 51834.4835 -108994.2414 297.8935 -160828.7249 -108636.9920 297.6888 94.7936 127.7576 764284.7609 41.4304 41.6790 PRESSURE: 294160 -88.2533 0.930458 127.877 -51.4271 266.234 -75.0132 135.133 -36.5909 433.455 GPRESSURE: 294160 61.2716 -112.11 144.332 -7.02032 185.749 -137.277 133.042 -51.232 413.598 PRESSAVG: 294160 -96.9145 36.8514 67.2733 -28.6556 57.6986 -4.12371 52.4141 14.2303 -8.26972 GPRESSAVG: 294160 -95.8914 42.9405 69.7002 -31.5885 52.5801 6.26825 52.4617 12.4248 -5.18166 TIMING: 294160 CPU: 934.02, 0.00311297/step Wall: 934.02, 0.00311297/step, 0.177992 hours remaining, 240.398438 MB of memory in use. ENERGY: 294160 3944.6216 20458.4902 14662.7443 258.1737 -203486.0392 3257.3222 112.1356 0.0000 51810.2136 -108982.3381 297.7540 -160792.5516 -108618.3903 297.2609 203.8117 220.2060 764650.5080 -15.8285 -16.1643 PRESSURE: 294200 320.692 49.8672 -34.6814 63.827 -94.039 -14.5794 -31.6797 59.3948 164.382 GPRESSURE: 294200 236.128 -0.47706 -19.1626 238.998 33.5568 -32.4077 -70.0297 64.7098 218.5 PRESSAVG: 294200 22.3349 -41.4386 71.0906 -55.1973 64.3132 -75.1886 84.3076 -19.4183 87.3867 GPRESSAVG: 294200 25.1256 -52.9493 75.7549 -52.101 62.1976 -75.1332 82.2463 -19.1183 87.4492 TIMING: 294200 CPU: 934.144, 0.00310283/step Wall: 934.144, 0.00310283/step, 0.177379 hours remaining, 240.398438 MB of memory in use. ENERGY: 294200 3985.3822 20201.4734 14620.2749 237.4407 -203528.1261 3365.0071 110.5497 0.0000 52004.1876 -109003.8106 298.8688 -161007.9982 -108644.1210 298.3215 130.3448 162.7282 764599.4824 58.0116 58.2575 PRESSURE: 294240 -173.126 46.2639 138.199 64.0888 166.58 -367.67 99.1444 -245.361 -18.3631 GPRESSURE: 294240 -115.032 -32.9812 89.5614 0.450314 205.101 -216.263 49.2486 -316.254 -31.1877 PRESSAVG: 294240 -96.6671 -15.5192 -81.9944 7.90045 61.8286 -139.526 -102.162 -41.9793 -9.36154 GPRESSAVG: 294240 -96.8254 -18.7732 -90.6566 20.3484 62.7307 -140.271 -103.471 -44.8533 -10.1116 TIMING: 294240 CPU: 934.268, 0.00308924/step Wall: 934.268, 0.00308924/step, 0.176567 hours remaining, 240.398438 MB of memory in use. ENERGY: 294240 4008.0241 20277.9950 14618.7524 233.0267 -203376.7448 3180.6172 107.2228 0.0000 52012.8624 -108938.2442 298.9186 -160951.1066 -108569.0153 298.3577 -8.3033 19.6271 765359.7548 -14.7333 -14.7354 PRESSURE: 294280 128.558 -311.942 4.31031 -308.078 12.3626 -14.216 -44.5931 20.2039 -91.6819 GPRESSURE: 294280 200.857 -293.262 -15.2312 -264.582 -95.0871 65.0355 -119.901 -67.7075 36.5573 PRESSAVG: 294280 82.9618 -112.633 -21.5412 -107.422 -79.5531 -60.9803 -70.2626 34.7782 -28.451 GPRESSAVG: 294280 80.7751 -101.433 -15.6014 -120.703 -77.2522 -65.2852 -68.5648 40.1057 -30.1329 TIMING: 294280 CPU: 934.392, 0.00310816/step Wall: 934.392, 0.00310816/step, 0.177614 hours remaining, 240.398438 MB of memory in use. ENERGY: 294280 3927.8171 20509.7960 14626.4512 250.2363 -202980.3877 2883.7937 116.5012 0.0000 51805.0910 -108860.7011 297.7246 -160665.7922 -108504.8647 298.0195 16.4128 47.4426 765857.8905 -8.3475 -8.8700 PRESSURE: 294320 10.6928 111.089 43.9808 138.139 -301.977 16.9274 -18.323 -72.5496 -677.412 GPRESSURE: 294320 74.5171 -31.462 145.673 107.042 -233.983 -0.948079 28.0221 -228.885 -732.43 PRESSAVG: 294320 68.9499 -81.92 65.8373 -66.3644 -93.3213 5.20529 15.6556 -29.9331 64.7309 GPRESSAVG: 294320 65.9344 -90.9723 59.4872 -60.4631 -85.1849 10.044 20.2597 -39.747 60.5308 TIMING: 294320 CPU: 934.516, 0.0031009/step Wall: 934.516, 0.00310089/step, 0.177164 hours remaining, 240.398438 MB of memory in use. ENERGY: 294320 3949.6769 20376.1795 14647.0355 242.5889 -203285.5136 3117.6048 111.6062 0.0000 51945.5427 -108895.2792 298.5317 -160840.8219 -108540.7439 298.4357 -322.8986 -297.2987 766917.5532 13.4532 13.7601 PRESSURE: 294360 252.264 181.554 -130.659 197.76 306.639 117.926 -196.725 8.58014 135.145 GPRESSURE: 294360 245.014 143.781 -129.258 262.54 250.709 101.262 -119.679 3.12157 267.356 PRESSAVG: 294360 5.57498 -60.0833 49.3624 -36.5584 -129.934 53.0078 -6.00856 -57.4469 -51.9149 GPRESSAVG: 294360 9.88239 -46.5707 51.4273 -36.9643 -133.352 54.8564 -7.34026 -60.592 -51.5707 TIMING: 294360 CPU: 934.64, 0.00308785/step Wall: 934.64, 0.00308785/step, 0.176385 hours remaining, 240.398438 MB of memory in use. ENERGY: 294360 3922.3523 20322.9067 14673.5921 246.1705 -203477.4634 3439.4224 105.5536 0.0000 51843.9201 -108923.5458 297.9477 -160767.4659 -108570.5804 298.0299 231.3495 254.3598 766348.9647 -58.7580 -58.3466 PRESSURE: 294400 237.692 -54.0405 264.232 -87.1606 -195.377 -116.213 197.483 -133.627 331.167 GPRESSURE: 294400 246.93 -38.1037 212.053 -119.389 -148.871 -201.811 221.024 -79.0012 371.976 PRESSAVG: 294400 18.5672 80.166 0.236738 70.7974 34.7712 -23.6761 -62.8934 -101.985 0.906369 GPRESSAVG: 294400 19.439 84.7238 -2.96959 69.2772 29.3725 -29.8994 -63.3475 -83.6896 5.05363 TIMING: 294400 CPU: 934.763, 0.00307625/step Wall: 934.763, 0.00307625/step, 0.175688 hours remaining, 240.398438 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: 294400 3899.0650 20403.1665 14581.3139 245.5094 -203309.4696 3399.9657 109.1691 0.0000 51704.0248 -108967.2553 297.1437 -160671.2801 -108602.5838 297.5240 124.4939 156.6781 766086.0708 18.0816 17.9551 PRESSURE: 294440 -8.30826 -92.7338 -175.284 -161.687 -100.779 -183.503 -156.337 -168.988 -200.721 GPRESSURE: 294440 11.4806 -205.536 -140.493 -98.3267 -49.6543 -129.511 -150.26 -89.5786 -186.071 PRESSAVG: 294440 -19.7728 -34.8049 40.3404 -88.023 -103.118 -95.2664 14.6307 -85.8878 10.5644 GPRESSAVG: 294440 -23.0789 -48.1522 47.959 -83.5397 -99.3066 -94.1415 15.9199 -101.734 9.4761 TIMING: 294440 CPU: 934.887, 0.00309663/step Wall: 934.887, 0.00309663/step, 0.176818 hours remaining, 240.398438 MB of memory in use. ENERGY: 294440 3928.5574 20286.8221 14609.1567 237.6863 -203051.7725 3028.5077 110.0294 0.0000 51850.6380 -109000.3749 297.9863 -160851.0129 -108648.7695 297.6289 -103.2695 -74.7482 766608.9569 -37.4423 -37.6365 PRESSURE: 294480 -72.3435 34.589 67.3996 -40.5869 107.531 -42.0403 148.588 -62.3851 160.893 GPRESSURE: 294480 -2.37086 -41.3104 120.719 -87.1657 115.551 13.3708 104.851 -257.1 161.398 PRESSAVG: 294480 53.4363 126.712 67.6162 53.9156 -45.3603 11.5588 112.116 16.4182 15.9241 GPRESSAVG: 294480 60.5312 132.005 67.932 48.2051 -51.4369 12.111 107.297 20.5362 17.457 TIMING: 294480 CPU: 935.01, 0.00309641/step Wall: 935.01, 0.00309641/step, 0.17677 hours remaining, 240.398438 MB of memory in use. ENERGY: 294480 3955.3315 20289.1816 14679.5315 248.3618 -202852.9799 2924.3118 107.6524 0.0000 51666.2196 -108982.3896 296.9265 -160648.6092 -108611.4457 296.9876 65.3599 91.5260 766681.6137 8.0000 8.8504 PRESSURE: 294520 3.30551 -118.094 177.539 -192.947 -442.807 10.5968 290.284 -46.0835 -187.396 GPRESSURE: 294520 -9.59765 -81.6693 150.868 -90.8621 -457.962 51.5986 229.512 -63.9853 -96.0363 PRESSAVG: 294520 -28.3958 -16.7092 -58.2357 -91.0481 -19.0955 -84.4402 37.017 -125.54 -43.967 GPRESSAVG: 294520 -32.7734 -13.387 -58.6432 -91.2873 -17.5624 -85.3605 39.4272 -112.668 -42.5452 TIMING: 294520 CPU: 935.134, 0.00308943/step Wall: 935.134, 0.00308942/step, 0.176338 hours remaining, 240.398438 MB of memory in use. ENERGY: 294520 4065.6845 20451.7202 14622.8699 256.4308 -203213.0473 2951.9474 111.2836 0.0000 51869.2640 -108883.8470 298.0934 -160753.1109 -108531.0057 297.8439 -208.9659 -187.8653 766936.9542 -30.4861 -30.9603 PRESSURE: 294560 -404.694 185.435 60.0854 119.38 -127.8 197.433 124.564 153.919 -15.6802 GPRESSURE: 294560 -348.858 232.254 65.4186 65.4668 -171.008 259.912 118.179 132.811 61.3814 PRESSAVG: 294560 41.3454 117.977 -37.9069 42.8953 11.5229 3.83179 64.1951 -45.8143 87.2454 GPRESSAVG: 294560 44.5151 112.736 -40.5368 44.2502 10.444 11.4477 62.0291 -58.7779 87.2955 TIMING: 294560 CPU: 935.257, 0.00308684/step Wall: 935.257, 0.00308684/step, 0.176156 hours remaining, 240.398438 MB of memory in use. ENERGY: 294560 3957.4977 20301.4757 14640.6365 252.6449 -203205.0427 3099.2877 103.3792 0.0000 51987.3064 -108862.8146 298.7718 -160850.1210 -108508.6239 298.8873 -182.7248 -152.8281 766437.0684 46.7046 47.4182 PRESSURE: 294600 -282.643 18.7467 115.682 6.62528 -93.5889 39.8804 51.6396 96.9395 -130.671 GPRESSURE: 294600 -217.509 30.0048 126.439 -89.8277 -123.698 -117.26 22.3362 53.6473 -90.318 PRESSAVG: 294600 -47.7362 -54.2824 13.9566 -89.2855 -6.79147 100.236 7.51467 112.085 -45.7165 GPRESSAVG: 294600 -50.3063 -56.459 14.0141 -83.239 -4.47478 84.4831 0.781675 118.791 -47.978 TIMING: 294600 CPU: 935.381, 0.00309585/step Wall: 935.381, 0.00309585/step, 0.176635 hours remaining, 240.398438 MB of memory in use. ENERGY: 294600 3929.1036 20364.0404 14669.7138 251.0180 -202731.1690 2894.4087 108.1687 0.0000 51654.8486 -108859.8672 296.8611 -160514.7158 -108502.6891 297.4620 -168.9679 -143.8415 766448.0874 -33.4147 -34.2531 PRESSURE: 294640 42.3433 172.456 93.816 190.468 33.3917 88.6161 63.9879 187.137 -104.374 GPRESSURE: 294640 -5.01374 105.672 17.4067 158.832 93.818 58.9334 54.2211 256.749 -53.3378 PRESSAVG: 294640 21.0116 93.2565 138.483 95.8611 -29.0634 -38.1586 90.4756 43.5516 -29.3461 GPRESSAVG: 294640 22.2937 100.509 133.979 85.2969 -23.9176 -31.0354 106.607 48.3788 -33.5794 TIMING: 294640 CPU: 935.505, 0.00308823/step Wall: 935.505, 0.00308823/step, 0.176166 hours remaining, 240.398438 MB of memory in use. ENERGY: 294640 3977.9282 20393.4887 14611.0508 273.9941 -203096.7427 3098.7779 115.9355 0.0000 51813.3725 -108812.1950 297.7722 -160625.5675 -108458.2891 297.9508 -9.5463 11.8222 765316.8619 -12.4660 -11.7345 PRESSURE: 294680 75.1558 260.715 -60.8842 286.354 386.824 -68.7322 -37.7085 61.0401 -257.421 GPRESSURE: 294680 95.3495 244.258 -65.3309 223.056 388.499 15.5106 -176.309 17.1554 -229.315 PRESSAVG: 294680 10.0604 117.127 -33.6492 137.102 -23.2307 -113.3 -39.0525 6.35763 11.6697 GPRESSAVG: 294680 2.12957 118.94 -32.4855 142.288 -24.2556 -110.043 -49.3199 -8.39247 19.1011 TIMING: 294680 CPU: 935.628, 0.00308945/step Wall: 935.628, 0.00308945/step, 0.176201 hours remaining, 240.398438 MB of memory in use. ENERGY: 294680 3867.0239 20530.4783 14708.0038 258.0661 -202886.1822 3054.2423 115.7971 0.0000 51551.6737 -108800.8971 296.2682 -160352.5708 -108444.4582 298.2698 68.1863 84.8447 766410.0878 -0.5002 -1.0083 PRESSURE: 294720 -248.182 -137.546 -185.806 -107.442 -380.017 -3.53599 -128.483 46.7611 -142.834 GPRESSURE: 294720 -186.37 -149.579 -143.953 -101.016 -329.259 -84.8759 -77.8171 80.8212 -148.39 PRESSAVG: 294720 18.3506 -69.3795 -116.465 -37.563 90.5908 -20.3154 -74.5087 67.1594 22.9852 GPRESSAVG: 294720 28.1106 -73.8189 -118.205 -32.2325 87.1244 -23.3446 -66.3071 77.3254 19.4047 TIMING: 294720 CPU: 935.753, 0.00312431/step Wall: 935.753, 0.00312432/step, 0.178155 hours remaining, 240.398438 MB of memory in use. ENERGY: 294720 3925.0953 20440.1453 14589.4039 261.7144 -202725.3737 2724.0763 104.2942 0.0000 51842.5646 -108838.0796 297.9399 -160680.6442 -108475.2668 297.7261 -257.0110 -221.3398 768230.7751 43.9755 44.8799 PRESSURE: 294760 -249.439 171.401 94.4494 174.69 -30.5645 -95.7739 164.09 -82.6185 191.467 GPRESSURE: 294760 -141.965 28.0324 133.512 139.574 -45.7205 -140.754 179.501 -24.8587 181.364 PRESSAVG: 294760 -44.1601 9.90418 -3.46573 28.8172 23.8298 30.8124 66.6813 69.8263 6.47143 GPRESSAVG: 294760 -48.2988 4.45453 3.84249 25.839 27.1467 32.2418 58.3659 68.0821 6.99929 TIMING: 294760 CPU: 935.878, 0.00311762/step Wall: 935.878, 0.00311762/step, 0.177739 hours remaining, 240.398438 MB of memory in use. ENERGY: 294760 3965.4146 20340.2728 14607.4477 262.1851 -202990.8817 2990.7443 111.2694 0.0000 51994.4593 -108719.0884 298.8129 -160713.5476 -108354.9930 298.2237 -29.5124 -2.1072 768020.8286 -4.6196 -4.7176 PRESSURE: 294800 -178.144 -5.95453 166.287 -42.8651 -244.455 115.792 175.328 97.8736 -317.514 GPRESSURE: 294800 -165.486 35.2567 166.899 70.4895 -172.598 133.983 141.694 204.122 -333.694 PRESSAVG: 294800 -42.7196 51.1711 54.3683 32.4872 -4.41106 13.4244 101.575 -1.32403 31.1674 GPRESSAVG: 294800 -44.7207 55.2738 49.4761 31.9356 -3.69645 21.0962 113.669 -5.53256 32.533 TIMING: 294800 CPU: 936.002, 0.0030961/step Wall: 936.002, 0.0030961/step, 0.176478 hours remaining, 240.398438 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: 294800 3942.0291 20302.9322 14618.9438 258.1109 -203171.4206 3149.6667 102.4032 0.0000 52056.7293 -108740.6053 299.1707 -160797.3346 -108376.5719 298.5297 -246.7039 -223.9261 768179.0542 -5.3211 -5.2947 PRESSURE: 294840 -23.6288 52.8732 101.211 31.7804 136.465 -70.7954 55.824 -116.622 114.364 GPRESSURE: 294840 102.989 37.2993 171.187 -85.4329 95.5889 -5.89742 -84.5274 -196.802 94.6031 PRESSAVG: 294840 -25.1294 -1.46632 154.146 -31.4592 86.1516 50.265 128.063 16.525 -116.937 GPRESSAVG: 294840 -25.9906 4.79334 159.388 -36.5215 89.1457 46.0414 114.246 17.323 -117.736 TIMING: 294840 CPU: 936.126, 0.00310941/step Wall: 936.126, 0.00310941/step, 0.177202 hours remaining, 240.398438 MB of memory in use. ENERGY: 294840 3909.2342 20747.8743 14661.3542 255.6215 -202872.6328 3026.4631 102.9114 0.0000 51536.7193 -108632.4547 296.1822 -160169.1740 -108292.6651 298.1722 75.7334 97.7268 768375.9893 -18.6382 -18.1938 PRESSURE: 294880 -282.951 169.963 39.8941 122.06 48.2913 -72.6612 -40.7918 -137.533 260.329 GPRESSURE: 294880 -214.526 108.47 16.4537 142.718 120.716 -62.7518 -118.908 -88.5735 196.396 PRESSAVG: 294880 -82.7054 85.5806 121.112 51.4989 81.9552 32.6865 59.0923 -12.4821 -16.5741 GPRESSAVG: 294880 -79.7283 88.2792 112.101 47.7726 73.8952 27.6872 67.1209 -9.23167 -12.6449 TIMING: 294880 CPU: 936.25, 0.00309436/step Wall: 936.25, 0.00309437/step, 0.17631 hours remaining, 240.398438 MB of memory in use. ENERGY: 294880 3956.5996 20337.3955 14744.2825 233.0347 -203402.2611 3490.0877 105.0687 0.0000 51945.8468 -108589.9456 298.5335 -160535.7924 -108222.0047 297.8521 8.5564 34.1952 767915.5143 -5.7748 -6.1593 PRESSURE: 294920 163.656 -128.802 63.4648 -187.571 -7.57127 78.9148 -21.4333 41.2601 42.6396 GPRESSURE: 294920 184.29 -89.6521 204.148 -196.636 -87.6662 -44.0793 52.9252 108.989 182.102 PRESSAVG: 294920 -63.5413 21.0469 175.952 -25.4986 -69.7129 2.30787 85.8132 -55.7019 60.4399 GPRESSAVG: 294920 -62.9851 20.8343 183.59 -25.8596 -68.6453 6.35467 80.1065 -57.1609 58.3317 TIMING: 294920 CPU: 936.374, 0.00309455/step Wall: 936.374, 0.00309455/step, 0.176286 hours remaining, 240.398438 MB of memory in use. ENERGY: 294920 3981.8703 20393.7276 14752.2576 255.8905 -203031.2446 3127.0486 120.5487 0.0000 51860.6512 -108539.2501 298.0439 -160399.9013 -108195.0696 298.4387 66.2413 92.9087 768379.0639 -24.2714 -24.4329 PRESSURE: 294960 -347.373 88.3737 395.428 2.11695 -340.026 -103.418 341.611 -124.148 -281.351 GPRESSURE: 294960 -342.67 56.8187 468.752 104.838 -226.501 -67.8517 185.989 -228.23 -331.723 PRESSAVG: 294960 9.88148 58.3802 94.7689 -16.8243 -0.701731 -28.5242 25.6668 -44.8522 -29.9349 GPRESSAVG: 294960 6.71655 53.2938 99.1748 -11.6474 -0.920219 -31.13 23.3471 -35.8643 -28.1138 TIMING: 294960 CPU: 936.498, 0.00310231/step Wall: 936.498, 0.0031023/step, 0.176693 hours remaining, 240.398438 MB of memory in use. ENERGY: 294960 3990.3232 20537.2167 14756.7588 247.3769 -203313.5477 3156.0341 110.6168 0.0000 52098.3953 -108416.8259 299.4102 -160515.2212 -108055.5311 298.9447 -322.9167 -300.2980 768087.7923 -6.9184 -7.4391 PRESSURE: 295000 215.026 -142.518 -90.647 -203.561 -16.1093 -121.766 -56.401 -171.433 -215.487 GPRESSURE: 295000 235.723 -201.35 -87.4424 -191.023 15.8339 -89.9955 73.7136 -196.618 -187.762 PRESSAVG: 295000 59.5617 -27.4545 68.0059 -100.938 -66.1824 -52.3369 64.2943 -96.1417 -11.4284 GPRESSAVG: 295000 62.9605 -28.5386 57.4289 -96.9644 -62.4499 -53.8667 81.9716 -99.996 -16.8731 TIMING: 295000 CPU: 936.625, 0.00317498/step Wall: 936.625, 0.00317498/step, 0.180798 hours remaining, 240.398438 MB of memory in use. ENERGY: 295000 4022.8220 20440.3169 14689.6478 279.9500 -203186.1825 3239.4869 104.1683 0.0000 51912.8889 -108496.9018 298.3441 -160409.7907 -108142.7193 298.8294 -5.5236 21.2650 767705.5273 -6.0164 -5.4542 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 -199.308 -8.44076 -15.8551 -35.2442 19.6478 178.952 45.4544 170.148 214.941 GPRESSURE: 295040 -163.139 6.70951 -84.7569 -72.8716 79.4695 164.408 -126.879 170.23 181.748 PRESSAVG: 295040 9.04082 -10.2082 -4.51834 -55.661 -46.2949 24.97 51.8801 -4.68438 76.4161 GPRESSAVG: 295040 4.72408 -3.74357 -3.09474 -57.3693 -44.7905 29.8669 36.1366 -12.9227 77.7413 TIMING: 295040 CPU: 936.861, 0.00589844/step Wall: 936.861, 0.00589844/step, 0.335818 hours remaining, 240.398438 MB of memory in use. ENERGY: 295040 4001.3119 20402.7221 14706.2945 252.0373 -203031.4752 3035.8694 101.4226 0.0000 52080.4249 -108451.3924 299.3069 -160531.8173 -108078.4619 299.1395 11.7601 32.6926 768148.1674 13.0540 12.5583 PRESSURE: 295080 -124.529 -96.4469 69.0256 -63.0898 -411.907 -103.276 64.7115 -101.169 205.771 GPRESSURE: 295080 -89.2191 -115.325 105.059 -178.178 -356.844 -83.8968 -39.062 -51.0561 201.731 PRESSAVG: 295080 12.4272 -10.1233 -22.6393 -6.2768 49.8375 27.8696 -3.12231 41.1658 -7.5203 GPRESSAVG: 295080 14.5575 -19.7989 -14.516 -10.6104 51.2634 30.1568 -9.44006 42.0583 -9.80446 TIMING: 295080 CPU: 936.985, 0.00310515/step Wall: 936.985, 0.00310515/step, 0.176752 hours remaining, 240.398438 MB of memory in use. ENERGY: 295080 4022.9820 20417.2054 14645.2683 254.8338 -202850.4754 2989.2160 118.5327 0.0000 51959.9568 -108442.4805 298.6146 -160402.4373 -108080.9992 299.2842 -110.2218 -81.4441 766378.1404 18.2482 18.6721 PRESSURE: 295120 -320.682 -61.2509 -13.5293 28.3334 -279.24 -201.634 -16.4975 -252.87 -365.82 GPRESSURE: 295120 -363.872 -35.1925 40.1947 58.3514 -223.655 -45.206 57.9957 -186.156 -307.909 PRESSAVG: 295120 49.4293 -41.6022 24.163 24.4983 2.48859 -140.385 25.1153 -157.765 -27.1349 GPRESSAVG: 295120 49.3274 -42.986 18.3746 35.4928 -0.438309 -143.844 32.965 -148.302 -24.2047 TIMING: 295120 CPU: 937.109, 0.0030928/step Wall: 937.109, 0.0030928/step, 0.176015 hours remaining, 240.398438 MB of memory in use. ENERGY: 295120 4028.0980 20352.4992 14697.9367 257.4646 -203054.9269 3066.4590 118.9722 0.0000 52039.4585 -108494.0386 299.0715 -160533.4971 -108119.5569 298.2576 -321.9139 -298.4788 767056.9238 8.2610 8.2281 PRESSURE: 295160 67.5687 -12.3012 6.56085 55.0905 -224.416 -147.344 -10.2429 -220.975 173.307 GPRESSURE: 295160 44.5314 79.4949 52.3683 -36.5979 -83.5665 -161.175 -53.0007 -186.782 141.401 PRESSAVG: 295160 24.8352 9.18701 2.62882 92.5496 44.7098 46.4703 -7.35507 -28.3472 45.1362 GPRESSAVG: 295160 26.7548 25.9348 -0.928211 82.0201 44.543 42.5517 -1.49641 -29.0915 44.9632 TIMING: 295160 CPU: 937.233, 0.00310417/step Wall: 937.233, 0.00310417/step, 0.176627 hours remaining, 240.398438 MB of memory in use. ENERGY: 295160 3974.6835 20561.3755 14614.3816 246.0281 -203272.8341 3144.0430 125.5503 0.0000 52058.3834 -108548.3888 299.1802 -160606.7722 -108182.9511 298.9496 5.4865 34.1220 765741.7847 38.2271 38.7537 PRESSURE: 295200 -93.7779 -36.201 168.348 -49.8061 94.9466 286.553 130.407 224.647 -76.9328 GPRESSURE: 295200 -56.3936 4.03779 234.586 -70.0319 70.7901 266.93 118.134 141.769 -17.6764 PRESSAVG: 295200 -32.9212 71.3854 101.723 97.6663 -2.70909 33.0398 66.886 -33.1378 -17.9341 GPRESSAVG: 295200 -30.9349 64.0949 101.919 87.6697 -3.38523 33.7941 56.063 -44.7882 -20.7438 TIMING: 295200 CPU: 937.359, 0.00313963/step Wall: 937.359, 0.00313963/step, 0.17861 hours remaining, 240.398438 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: 295200 3958.2158 20430.7037 14688.7236 245.2008 -202892.6517 2974.0594 112.2716 0.0000 51986.2681 -108497.2086 298.7658 -160483.4767 -108133.6173 298.6825 -25.2547 -1.0933 766718.1987 -17.8548 -18.3546 PRESSURE: 295240 122.541 -10.9119 -138.673 -78.0658 32.7024 108.26 -172.648 11.4473 502.455 GPRESSURE: 295240 119.355 -3.28992 -103.848 39.5358 67.3342 51.0564 -168.375 20.8813 544.232 PRESSAVG: 295240 -49.059 -2.1636 10.5293 -42.1443 69.0322 29.3363 -25.1358 -46.0729 9.13393 GPRESSAVG: 295240 -56.9003 -0.0734766 11.6479 -27.23 70.2544 31.4825 -5.85969 -37.5767 16.8605 TIMING: 295240 CPU: 937.483, 0.00310382/step Wall: 937.483, 0.00310382/step, 0.176538 hours remaining, 240.398438 MB of memory in use. ENERGY: 295240 3912.2488 20572.9840 14599.1380 255.5167 -203623.3396 3292.2937 120.5516 0.0000 52340.3074 -108530.2994 300.8005 -160870.6068 -108176.4882 299.3494 219.2330 243.6402 764567.9835 9.7024 10.0715 PRESSURE: 295280 -86.495 48.2504 -60.1508 -41.1446 219.625 -39.3345 -106.186 -56.8896 -51.3698 GPRESSURE: 295280 -34.4788 28.2965 109.213 -116.585 258.265 -8.16654 -22.3017 20.3039 -55.7994 PRESSAVG: 295280 -46.6581 65.9406 36.0556 -14.7339 1.79126 -14.4072 -8.12849 -81.3968 7.78793 GPRESSAVG: 295280 -39.4348 57.5872 40.039 -17.916 1.75265 -12.6701 -25.228 -88.0336 -0.520293 TIMING: 295280 CPU: 937.607, 0.00311648/step Wall: 937.607, 0.00311648/step, 0.177224 hours remaining, 240.398438 MB of memory in use. ENERGY: 295280 3988.3861 20356.7880 14579.2478 229.7036 -203168.1820 3188.7372 126.8742 0.0000 52180.5875 -108517.8575 299.8826 -160698.4451 -108157.6001 299.4300 27.2534 55.9957 765076.2479 -12.3596 -12.7341 PRESSURE: 295320 -239.877 105.502 142.956 10.8805 -249.631 -121.193 57.3868 -91.2838 152.013 GPRESSURE: 295320 -263.748 26.1672 157.026 86.7812 -167.564 -247.225 -82.3816 -61.4931 163.57 PRESSAVG: 295320 -45.8441 71.4655 33.8053 -14.7382 14.2674 -52.364 -32.4624 -27.6824 13.7917 GPRESSAVG: 295320 -46.4162 79.7278 34.6185 -10.3552 11.6663 -55.0323 -34.3801 -23.7375 16.3342 TIMING: 295320 CPU: 937.731, 0.00310069/step Wall: 937.731, 0.00310069/step, 0.176291 hours remaining, 240.398438 MB of memory in use. ENERGY: 295320 4010.7880 20715.0513 14646.1275 260.3887 -203565.0962 3214.7275 121.1302 0.0000 52080.3001 -108516.5830 299.3062 -160596.8831 -108153.9462 299.2777 -112.4984 -89.2474 765834.2929 -5.9283 -6.1386 PRESSURE: 295360 -317.645 -105.028 -6.03307 -172.409 -49.2133 -36.6957 20.1846 -112.85 -119.463 GPRESSURE: 295360 -292.336 -112.781 -19.2226 -88.4516 -44.6853 -4.99497 -8.4777 -76.0946 -79.5011 PRESSAVG: 295360 -103.246 111.804 52.2084 24.7071 51.382 -4.54329 19.0196 -31.74 -75.9496 GPRESSAVG: 295360 -100.271 107.662 49.4131 24.8397 43.8779 -0.955152 19.7923 -43.2127 -70.8412 TIMING: 295360 CPU: 937.855, 0.00309548/step Wall: 937.855, 0.00309547/step, 0.175961 hours remaining, 240.398438 MB of memory in use. ENERGY: 295360 4010.2397 20500.0610 14590.2876 252.0570 -203585.5401 3193.1389 120.1987 0.0000 52401.3947 -108518.1625 301.1515 -160919.5572 -108151.5730 300.0297 -162.1072 -138.8408 766012.1323 -42.6045 -42.4114 PRESSURE: 295400 182.581 -119.789 -97.8027 -145.027 106.762 128.741 4.81051 -65.8349 275.466 GPRESSURE: 295400 121.84 -73.4918 -123.748 -103.298 199.923 154.599 42.8242 -88.4389 342.516 PRESSAVG: 295400 12.6975 -17.3599 -113.633 -62.623 -55.3537 -85.6603 -38.5975 -227.023 22.5189 GPRESSAVG: 295400 12.3825 -24.0208 -112.597 -65.3537 -53.7655 -90.01 -34.7949 -221.389 21.5835 TIMING: 295400 CPU: 937.978, 0.00307085/step Wall: 937.978, 0.00307085/step, 0.174526 hours remaining, 240.398438 MB of memory in use. ENERGY: 295400 3958.7159 20414.4836 14654.9004 263.5032 -203649.5706 3458.0547 118.3524 0.0000 52294.0192 -108487.5412 300.5344 -160781.5605 -108121.5042 299.7414 188.2697 221.4262 764840.2216 -6.7124 -6.5999 PRESSURE: 295440 -194.507 3.37199 1.03372 -0.194494 199.214 -68.5692 95.5801 -206.053 211.912 GPRESSURE: 295440 -75.3558 27.0342 11.9369 10.2062 229.241 -63.4897 -23.267 -181.756 135.865 PRESSAVG: 295440 -55.052 14.7336 -21.3291 6.61373 73.3114 63.147 87.1005 -121.056 25.9119 GPRESSAVG: 295440 -60.7104 25.4525 -20.3998 1.97001 84.3175 70.4026 89.1801 -115.677 19.8571 TIMING: 295440 CPU: 938.101, 0.00308108/step Wall: 938.101, 0.00308108/step, 0.175074 hours remaining, 240.398438 MB of memory in use. ENERGY: 295440 3973.7031 20522.4941 14703.8541 224.6347 -203506.5511 3365.4116 118.1478 0.0000 52090.0407 -108508.2652 299.3622 -160598.3059 -108136.9577 299.4304 72.2062 96.5832 766171.5198 14.7238 14.4881 PRESSURE: 295480 -192.199 108.219 -70.9215 88.0398 -73.8367 62.2156 -53.3896 79.843 -53.5976 GPRESSURE: 295480 -144.727 -4.1002 -38.5511 106.419 -133.479 60.7559 2.2053 27.4855 32.1089 PRESSAVG: 295480 -114.562 -100.519 -38.6254 -111.282 -28.8912 -2.56895 12.8617 -66.0837 7.0935 GPRESSAVG: 295480 -110.383 -112.92 -47.7581 -109.552 -38.5169 -10.1835 5.36777 -64.7959 10.4285 TIMING: 295480 CPU: 938.226, 0.00312269/step Wall: 938.226, 0.00312269/step, 0.177404 hours remaining, 240.398438 MB of memory in use. ENERGY: 295480 4012.9190 20539.5381 14614.9522 250.9132 -203198.5457 3219.3589 119.4231 0.0000 51928.4186 -108513.0226 298.4333 -160441.4412 -108142.2783 298.6764 -106.5445 -82.0325 767431.6999 -45.4531 -46.1572 PRESSURE: 295520 -184.832 -1.75945 20.8987 -64.2432 -41.2442 33.4675 37.8629 144.192 -96.1147 GPRESSURE: 295520 -95.146 -5.172 78.9938 17.8961 -6.84622 54.2604 11.59 157.981 -170.191 PRESSAVG: 295520 -80.8548 -17.3474 7.92965 -63.0903 -8.64865 -25.0507 23.6407 60.7757 47.6683 GPRESSAVG: 295520 -81.4046 -0.830234 17.7849 -56.8191 -2.66164 -18.188 29.9061 64.7938 42.2488 TIMING: 295520 CPU: 938.35, 0.00308997/step Wall: 938.35, 0.00308996/step, 0.17551 hours remaining, 240.398438 MB of memory in use. ENERGY: 295520 4012.1933 20516.3888 14639.3028 234.6668 -202913.3674 2881.5374 119.6635 0.0000 52032.7246 -108476.8904 299.0328 -160509.6150 -108107.6069 298.9127 -107.3970 -90.7277 767823.5574 -13.9451 -13.9392 PRESSURE: 295560 -327.058 174.902 82.5536 112.537 -736.554 180.764 89.7926 352.467 28.8334 GPRESSURE: 295560 -322.484 143.486 167.282 -56.7255 -706.08 140.093 54.0277 271.306 62.5379 PRESSAVG: 295560 26.5985 27.2017 -63.7424 -39.3903 -19.2903 -38.1216 -54.8261 101.49 -10.842 GPRESSAVG: 295560 25.575 19.7384 -66.0877 -49.13 -16.7169 -41.8494 -48.4825 101.614 -12.3949 TIMING: 295560 CPU: 938.474, 0.00311286/step Wall: 938.474, 0.00311286/step, 0.176776 hours remaining, 240.398438 MB of memory in use. ENERGY: 295560 4035.7229 20498.3008 14564.5349 248.3155 -202860.5305 2996.8788 127.6319 0.0000 51954.7922 -108434.3534 298.5849 -160389.1456 -108064.4586 299.2340 -344.9260 -322.0084 767236.9208 -1.1779 -1.1789 PRESSURE: 295600 -272.72 11.2456 -134.553 24.0008 31.8437 -94.1415 -129.926 101.999 37.7603 GPRESSURE: 295600 -179.487 32.3596 -219.934 26.5069 70.3001 -126.025 -63.3376 143.241 -13.4746 PRESSAVG: 295600 39.5307 -10.718 -1.70876 -47.9016 41.474 -94.2031 -0.865815 106.99 -4.87134 GPRESSAVG: 295600 38.046 -16.4047 -0.991717 -46.3545 38.5879 -87.1657 -0.865114 101.163 0.381548 TIMING: 295600 CPU: 938.598, 0.00308866/step Wall: 938.598, 0.00308866/step, 0.175367 hours remaining, 240.398438 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: 295600 3872.5336 20410.2924 14645.2931 234.5040 -203360.5218 3119.5179 130.6758 0.0000 52533.1618 -108414.5432 301.9088 -160947.7050 -108032.3258 299.8846 -67.7052 -40.8872 765760.1719 25.3778 25.6718 PRESSURE: 295640 167.953 84.8522 -59.6317 149.968 10.628 -75.0102 -25.0446 59.5541 -182.275 GPRESSURE: 295640 153.403 61.0109 -51.6643 108.914 49.2901 -7.54219 -46.9057 83.495 -113.821 PRESSAVG: 295640 -42.4601 -93.2718 -13.5547 -49.2006 21.7469 -86.9944 8.71386 78.1504 58.0261 GPRESSAVG: 295640 -39.6124 -83.2359 -14.1899 -54.1023 16.3554 -93.6691 -3.01168 69.9531 59.2805 TIMING: 295640 CPU: 938.722, 0.00310126/step Wall: 938.722, 0.00310126/step, 0.176048 hours remaining, 240.398438 MB of memory in use. ENERGY: 295640 4000.9972 20462.9099 14570.0066 253.5760 -203435.4254 3602.0283 128.9810 0.0000 51997.3177 -108419.6088 298.8293 -160416.9264 -108058.6081 299.7478 -1.2314 29.6240 764183.0306 12.4376 12.0078 PRESSURE: 295680 116.35 -162.454 -49.5951 -39.6868 276.717 216.247 -36.8819 259.833 -106.027 GPRESSURE: 295680 122.29 -53.4732 44.7355 119.233 293.432 51.2806 -15.5485 240.371 -63.1544 PRESSAVG: 295680 26.2889 -109.337 -70.4501 -14.7036 3.25079 45.1003 -42.3234 126.542 -68.0189 GPRESSAVG: 295680 23.8182 -105.333 -66.9095 -5.60283 7.90281 36.701 -28.3686 142.843 -69.7036 TIMING: 295680 CPU: 938.846, 0.0030935/step Wall: 938.846, 0.0030935/step, 0.175573 hours remaining, 240.398438 MB of memory in use. ENERGY: 295680 4002.9186 20443.2490 14646.9083 245.5042 -202921.8424 3198.4816 127.0545 0.0000 51897.7980 -108359.9283 298.2574 -160257.7262 -108001.9336 298.3572 95.6800 117.5226 765184.9012 -12.8264 -12.6608 PRESSURE: 295720 -95.995 -6.19356 75.8922 127.723 -150.426 -180.323 27.4498 -214.827 -421.286 GPRESSURE: 295720 -97.9971 45.7088 79.8677 102.003 -132.215 -139.205 29.0439 -41.173 -364.229 PRESSAVG: 295720 72.3102 -135.614 59.9663 -5.91958 -53.6027 48.095 41.8178 38.6131 -74.2335 GPRESSAVG: 295720 72.6302 -146.496 55.0397 -9.98741 -56.8758 58.6454 28.8683 20.6547 -70.8654 TIMING: 295720 CPU: 938.971, 0.00312272/step Wall: 938.971, 0.00312272/step, 0.177197 hours remaining, 240.398438 MB of memory in use. ENERGY: 295720 4038.1024 20481.6748 14608.5299 242.3464 -203341.2922 3259.8400 115.3134 0.0000 52266.6329 -108328.8523 300.3771 -160595.4853 -107953.0487 299.3691 -222.5689 -198.1470 765295.2465 -18.5086 -18.3703 PRESSURE: 295760 452.505 -161.286 137.129 -60.6066 336.084 197.965 109.459 237.735 284.475 GPRESSURE: 295760 507.547 -287.93 260.451 -222.233 247.993 68.4261 49.3111 164.395 397.078 PRESSAVG: 295760 26.0019 -113.787 75.8737 13.1481 -23.6832 -73.2151 34.0394 -76.6434 38.1586 GPRESSAVG: 295760 20.3483 -114.541 78.0289 21.9058 -13.9429 -75.059 37.8001 -68.7774 32.8826 TIMING: 295760 CPU: 939.094, 0.00308888/step Wall: 939.094, 0.00308888/step, 0.175242 hours remaining, 240.398438 MB of memory in use. ENERGY: 295760 3956.4214 20431.6499 14666.7416 238.9921 -203559.8453 3763.4020 111.7401 0.0000 52001.5655 -108389.3327 298.8537 -160390.8982 -108017.8250 299.4490 357.6880 384.2063 765066.6691 13.4924 13.0960 PRESSURE: 295800 122.962 -187.007 2.60941 -143.742 158.824 -122.326 6.87091 -58.301 393.846 GPRESSURE: 295800 158.157 -41.9423 -24.7645 -113.852 152.836 -54.452 -12.9609 23.4113 436.787 PRESSAVG: 295800 76.7172 -151.676 -27.2173 -72.9605 -16.6365 -82.8505 -47.3349 -35.1108 14.9203 GPRESSAVG: 295800 83.2158 -148.962 -25.9993 -85.4193 -26.4102 -82.0472 -55.9159 -33.5495 17.8425 TIMING: 295800 CPU: 939.218, 0.00309427/step Wall: 939.218, 0.00309427/step, 0.175514 hours remaining, 240.398438 MB of memory in use. ENERGY: 295800 3944.8833 20444.1220 14594.0681 243.1919 -203208.4656 3357.4863 114.8777 0.0000 52092.9693 -108416.8670 299.3790 -160509.8362 -108049.0766 299.3353 225.2106 249.2599 767297.2475 25.0003 24.8827 PRESSURE: 295840 -209.105 266.112 42.7201 205.302 -38.0045 25.9966 78.0046 109.252 -569.335 GPRESSURE: 295840 -219.261 283.518 158.977 104.985 83.9797 -0.558097 -73.5827 70.8666 -591.694 PRESSAVG: 295840 -7.33004 -14.029 -39.3985 -30.4911 96.1563 -68.8306 -10.5748 14.3094 -72.0289 GPRESSAVG: 295840 -5.89188 -14.6222 -37.6228 -19.1856 99.4808 -72.0403 1.7932 24.5311 -76.2464 TIMING: 295840 CPU: 939.343, 0.00312519/step Wall: 939.343, 0.00312519/step, 0.177233 hours remaining, 240.398438 MB of memory in use. ENERGY: 295840 3991.7178 20680.1768 14622.9228 237.3683 -202884.3911 2871.3094 107.7480 0.0000 51933.7155 -108439.4325 298.4638 -160373.1480 -108074.2912 298.7520 -272.1481 -242.3253 767641.8267 5.5991 5.7809 PRESSURE: 295880 -37.1146 88.6294 -164.28 -21.4532 -7.01496 -311.442 -109.714 -200.284 -241.26 GPRESSURE: 295880 -99.1365 97.4701 -225.786 -55.0589 47.9177 -297.655 -165.561 -101.334 -185.843 PRESSAVG: 295880 -108.263 -34.9705 -72.8298 -120.357 110.357 -115.847 -29.1207 -27.0704 65.1121 GPRESSAVG: 295880 -115.687 -33.823 -76.0055 -125.872 113.153 -108.077 -34.7299 -40.6909 70.6755 TIMING: 295880 CPU: 939.467, 0.00309304/step Wall: 939.467, 0.00309304/step, 0.175375 hours remaining, 240.398438 MB of memory in use. ENERGY: 295880 3910.2477 20432.1627 14662.4238 261.9172 -202843.4742 3036.0805 117.1283 0.0000 52105.7562 -108317.7577 299.4525 -160423.5139 -107950.4319 299.0641 -95.1297 -79.0204 767733.1984 22.4022 22.7138 PRESSURE: 295920 -11.8171 -22.9464 -208.584 -75.4829 -80.9413 191.249 -198.36 260.323 106.228 GPRESSURE: 295920 70.6308 31.8313 -95.4327 -178.01 -80.047 142.631 -171.933 190.082 135.835 PRESSAVG: 295920 -108.525 -44.9138 29.6437 -139.916 183.415 -74.9538 59.2073 19.3373 -45.472 GPRESSAVG: 295920 -103.882 -44.3842 35.7775 -143.621 180.522 -85.4802 55.9702 28.6094 -47.82 TIMING: 295920 CPU: 939.59, 0.00308415/step Wall: 939.59, 0.00308414/step, 0.174837 hours remaining, 240.398438 MB of memory in use. ENERGY: 295920 4040.0540 20303.2003 14648.1319 251.5670 -203068.7810 3271.9159 115.0699 0.0000 52016.0120 -108422.8299 298.9367 -160438.8420 -108065.3877 298.6377 4.4898 42.1395 766828.1475 9.8061 9.6066 PRESSURE: 295960 -0.973853 -45.1638 -136.438 -27.0569 -152.934 -266.157 -120.696 -268.41 242.609 GPRESSURE: 295960 69.5472 -27.9097 -197.727 64.4618 -78.9055 -283.049 -199.599 -172.364 164.67 PRESSAVG: 295960 65.0608 -120.71 -29.9284 -130.901 -104.353 -150.095 -22.2735 -116.586 2.65932 GPRESSAVG: 295960 67.7008 -121.257 -32.9448 -130.87 -106.769 -144.475 -14.4957 -128.611 1.79658 TIMING: 295960 CPU: 939.713, 0.00308363/step Wall: 939.713, 0.00308363/step, 0.174773 hours remaining, 240.398438 MB of memory in use. ENERGY: 295960 3936.1442 20435.9223 14676.9495 237.0607 -203056.5542 2940.3839 112.6740 0.0000 52266.5495 -108450.8700 300.3766 -160717.4194 -108090.3227 298.8426 29.5671 51.7707 765853.2228 -12.2111 -12.4240 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: 296000 -441.216 -85.8084 -145.037 -72.2404 -74.1672 0.264501 -89.5236 -59.9924 -3.5948 GPRESSURE: 296000 -395.499 -139.571 -180.797 -124.477 -105.801 -55.7406 -58.4922 60.2131 83.7493 PRESSAVG: 296000 0.952726 -92.8234 -40.0277 -74.4643 -15.9365 20.7647 -4.35589 -4.38533 -54.1899 GPRESSAVG: 296000 -1.76888 -85.626 -37.4503 -75.9497 -14.8485 16.3915 -8.9283 9.99961 -52.7004 TIMING: 296000 CPU: 939.923, 0.00524381/step Wall: 939.923, 0.00524381/step, 0.297149 hours remaining, 240.398438 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: 296000 3992.3281 20445.7692 14714.0616 249.3258 -203126.6689 2981.9474 125.6813 0.0000 52086.4507 -108531.1047 299.3415 -160617.5554 -108175.2464 299.5368 -172.9928 -139.1837 765717.1788 -23.0579 -23.1059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 296000 PRESSURE: 296040 -295.499 240.319 -257.33 274.909 -49.1286 16.1014 -158.721 -75.7568 -111.941 GPRESSURE: 296040 -220.29 152.086 -286.866 182.012 10.9762 -6.10908 -166.142 -17.1018 -177.037 PRESSAVG: 296040 -71.9715 -20.5052 -56.4288 6.71788 62.7118 62.5327 22.9404 -15.8377 66.8894 GPRESSAVG: 296040 -71.7331 -19.5848 -55.7072 -5.44234 63.2632 62.7265 17.9111 -25.3858 64.8545 TIMING: 296040 CPU: 940.054, 0.00327258/step Wall: 940.054, 0.00327258/step, 0.18541 hours remaining, 240.398438 MB of memory in use. ENERGY: 296040 3949.3719 20475.7560 14669.4970 231.3945 -203208.3533 2880.6676 129.5750 0.0000 52325.0932 -108546.9983 300.7130 -160872.0914 -108170.8199 299.5537 -152.1897 -128.7834 765244.4967 19.2099 18.7949 PRESSURE: 296080 -75.2472 76.5774 136.684 124.175 24.6449 -37.9422 209.343 -110.053 -280.148 GPRESSURE: 296080 -50.6521 192.718 118.691 206.772 23.6322 -102.725 209.336 -29.0455 -222.215 PRESSAVG: 296080 -49.816 1.83347 -26.1203 39.9524 71.5199 74.3951 65.6756 -6.9318 20.7006 GPRESSAVG: 296080 -54.439 -6.54025 -31.1539 62.8015 76.0728 73.2467 73.0151 1.44574 21.1397 TIMING: 296080 CPU: 940.177, 0.00308099/step Wall: 940.177, 0.00308099/step, 0.174521 hours remaining, 240.398438 MB of memory in use. ENERGY: 296080 3984.9448 20482.2323 14675.0079 244.2041 -202727.5122 2723.9585 128.8928 0.0000 51920.8765 -108567.3954 298.3900 -160488.2719 -108199.2623 299.3119 -110.2501 -83.0782 764650.4970 14.1349 14.2578 PRESSURE: 296120 -56.9054 233.584 -11.3087 224.179 156.496 68.7898 41.9512 -6.01293 295.362 GPRESSURE: 296120 36.8032 149.18 -23.4662 145.063 214.657 74.8829 20.488 12.2338 220.378 PRESSAVG: 296120 -102.168 0.379055 -41.3062 22.0603 15.544 62.3679 12.8888 -29.5701 -28.2749 GPRESSAVG: 296120 -100.963 -0.95243 -35.0473 17.8135 10.0991 63.598 6.86637 -37.4702 -25.2146 TIMING: 296120 CPU: 940.301, 0.00309328/step Wall: 940.301, 0.00309328/step, 0.175183 hours remaining, 240.398438 MB of memory in use. ENERGY: 296120 3966.0849 20492.2859 14746.5998 222.8202 -203029.2827 3161.1478 127.6340 0.0000 51787.0941 -108525.6160 297.6211 -160312.7101 -108160.3958 298.0184 131.6509 157.2792 764791.7721 -38.2998 -38.6927 PRESSURE: 296160 102.185 -213.588 40.2867 -244.437 361.442 -268.088 65.969 -310.112 -31.9959 GPRESSURE: 296160 130.625 -123.062 64.6433 -163.995 378.062 -285.402 133.623 -375.392 5.0724 PRESSAVG: 296160 74.991 37.8885 -68.1093 20.84 20.4789 -85.9333 -32.0584 -136.642 48.0501 GPRESSAVG: 296160 76.1441 44.0262 -77.4777 18.3937 18.7983 -82.1839 -30.3663 -130.945 48.9507 TIMING: 296160 CPU: 940.425, 0.00309359/step Wall: 940.425, 0.00309359/step, 0.175166 hours remaining, 240.398438 MB of memory in use. ENERGY: 296160 3978.7138 20382.3321 14634.5014 239.1544 -203238.8103 3308.1298 125.8693 0.0000 52031.8935 -108538.2160 299.0280 -160570.1095 -108182.1041 299.1358 143.8771 171.2529 764048.5939 47.8400 47.9644 PRESSURE: 296200 -101.744 17.1066 159.656 11.1334 76.4171 -256.013 139.158 -221.738 -67.2698 GPRESSURE: 296200 -89.6079 -28.2763 55.3534 18.8546 144.528 -168.354 160.11 -146.051 -76.4413 PRESSAVG: 296200 -75.6619 -46.9173 73.686 -69.6617 37.3845 -7.93004 81.1243 -14.8541 45.7115 GPRESSAVG: 296200 -74.9788 -58.4605 86.134 -72.5285 41.3154 -3.38359 83.2767 -21.0838 40.6002 TIMING: 296200 CPU: 940.547, 0.00305486/step Wall: 940.547, 0.00305486/step, 0.172939 hours remaining, 240.398438 MB of memory in use. ENERGY: 296200 3979.2111 20529.3901 14756.1713 249.6733 -203102.4530 3044.8241 129.6129 0.0000 51835.9032 -108577.6671 297.9016 -160413.5702 -108226.3503 298.4443 -30.8654 -7.1739 764621.6655 2.4780 2.3123 PRESSURE: 296240 96.3359 -115.845 103.375 -114.967 -203.781 -22.1822 104.126 9.64454 34.2698 GPRESSURE: 296240 137.933 -145.847 84.2854 -34.1575 -84.6093 -53.3875 83.3416 89.814 -30.9847 PRESSAVG: 296240 111.685 32.8178 -8.30064 30.8903 -2.94121 -92.7403 -31.8285 -60.0173 -43.8627 GPRESSAVG: 296240 111.887 32.3907 -22.8754 46.4168 -6.27987 -97.9579 -21.9634 -51.0954 -41.8287 TIMING: 296240 CPU: 940.67, 0.00308562/step Wall: 940.67, 0.00308562/step, 0.174646 hours remaining, 240.398438 MB of memory in use. ENERGY: 296240 4067.9685 20540.1431 14692.5578 231.0851 -203113.7366 3116.2207 121.4450 0.0000 51843.4258 -108500.8906 297.9449 -160344.3164 -108145.0706 299.0434 -24.3917 7.4465 764375.2722 21.6271 21.2595 PRESSURE: 296280 -113.321 91.9892 -147.967 52.4954 -255.109 138.653 -58.8326 213.197 -153.834 GPRESSURE: 296280 -151.606 -15.1096 -163.615 -139.143 -166.874 89.9173 -77.4368 261.287 -124.763 PRESSAVG: 296280 -17.7516 -34.1326 -137.179 -55.3052 55.2152 50.802 -89.3302 108.957 0.940641 GPRESSAVG: 296280 -17.9632 -30.0827 -128.728 -64.653 57.1648 47.081 -106.451 114.177 -0.408401 TIMING: 296280 CPU: 940.794, 0.00308126/step Wall: 940.794, 0.00308126/step, 0.174365 hours remaining, 240.398438 MB of memory in use. ENERGY: 296280 3960.6456 20509.8563 14649.5335 267.5329 -202811.1102 2661.4470 112.6975 0.0000 52150.8396 -108498.5578 299.7116 -160649.3975 -108139.9134 299.4409 -174.0879 -147.7478 764790.0896 12.8014 12.9310 LDB: ============= START OF LOAD BALANCING ============== 953.989 LDB: ============== END OF LOAD BALANCING =============== 953.989 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 953.99 PRESSURE: 296320 49.8586 -67.6164 -226.028 -110.221 -160.051 -290.512 -111.249 -231.163 -71.8406 GPRESSURE: 296320 97.7569 16.4096 -241.696 -107.309 -58.2761 -190.374 -23.6487 -103.959 -143.066 PRESSAVG: 296320 6.71126 73.6636 -29.0809 30.0273 1.13306 -17.0658 68.2199 56.3789 2.04337 GPRESSAVG: 296320 9.39296 84.2016 -34.2812 25.9201 -0.272067 -9.97999 73.4999 41.0538 0.578891 TIMING: 296320 CPU: 940.919, 0.00314119/step Wall: 940.919, 0.0031412/step, 0.177722 hours remaining, 238.140625 MB of memory in use. ENERGY: 296320 4049.7528 20528.0336 14701.6876 252.7282 -203342.4827 3135.1004 110.1322 0.0000 52148.0242 -108417.0237 299.6954 -160565.0479 -108058.8302 299.6036 -60.6777 -34.5282 763910.3441 3.2959 3.2333 PRESSURE: 296360 27.7587 40.1105 -100.611 -12.8988 99.3369 51.1431 -12.3121 3.04017 66.956 GPRESSURE: 296360 54.1459 -123.039 -192.7 11.5974 123.659 29.7395 94.9849 67.7852 78.3351 PRESSAVG: 296360 -82.166 135.029 -125.106 93.6318 141.041 -24.4817 -19.6796 -20.9288 31.8198 GPRESSAVG: 296360 -86.2192 124.794 -122.759 95.8614 142.255 -28.1936 -10.0071 -14.8292 34.986 TIMING: 296360 CPU: 941.043, 0.0030936/step Wall: 941.043, 0.0030936/step, 0.174995 hours remaining, 238.140625 MB of memory in use. ENERGY: 296360 3913.4694 20441.8159 14792.0557 261.8662 -203108.3740 3032.5203 107.2457 0.0000 52186.8011 -108372.5998 299.9183 -160559.4009 -108001.7417 299.6214 64.6839 85.3800 763900.8023 30.2315 30.3404 LDB: ============= START OF LOAD BALANCING ============== 954.3 LDB: Largest compute 7005 load 0.029699 is 15.2% of average load 0.195958 LDB: Average compute 0.004398 is 2.2% of average load 0.195958 LDB: TIME 954.304 LOAD: AVG 0.195958 MAX 0.213945 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.141 MB LDB: TIME 954.304 LOAD: AVG 0.195958 MAX 0.213945 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.141 MB LDB: TIME 954.304 LOAD: AVG 0.195958 MAX 0.213945 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.141 MB LDB: ============== END OF LOAD BALANCING =============== 954.306 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 954.311 PRESSURE: 296400 -228.264 9.58574 -127.289 -76.7931 -109.714 -76.9245 -78.3098 -184.784 -309.926 GPRESSURE: 296400 -266.935 -60.57 -270.422 -51.6852 -67.4838 -67.5743 1.93384 -142.543 -229.874 PRESSAVG: 296400 63.7313 47.5058 -171.704 -22.2554 -9.57367 68.5454 -94.3056 -17.7847 57.1835 GPRESSAVG: 296400 66.6052 39.0695 -174.878 -30.5722 -13.5199 73.1028 -104.748 -21.6064 56.6823 TIMING: 296400 CPU: 941.178, 0.00337832/step Wall: 941.178, 0.00337831/step, 0.191062 hours remaining, 240.382812 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: 296400 4074.8209 20401.0703 14726.1791 257.6294 -203018.9362 2880.3808 116.3262 0.0000 52255.0018 -108307.5277 300.3102 -160562.5294 -107941.0340 299.9887 -215.9680 -188.0975 764725.9854 37.1137 36.5892 PRESSURE: 296440 74.141 2.11126 -6.06489 -69.0368 126.578 -97.9624 -13.2882 -164.311 -335.346 GPRESSURE: 296440 153.857 -13.192 -76.8711 -99.1278 143.243 -26.2101 -54.0885 -183.304 -363.852 PRESSAVG: 296440 -59.5871 25.2706 -36.4818 -64.0252 105.969 84.6844 -23.0304 -11.4724 -79.6672 GPRESSAVG: 296440 -57.6042 36.0253 -30.0171 -61.5786 108.97 76.0188 -27.2552 -7.74284 -84.7504 TIMING: 296440 CPU: 941.302, 0.00310671/step Wall: 941.302, 0.00310671/step, 0.175667 hours remaining, 240.382812 MB of memory in use. ENERGY: 296440 4040.9892 20271.1205 14687.1000 249.9858 -202953.4618 2970.0185 115.9424 0.0000 52197.1456 -108421.1598 299.9777 -160618.3054 -108050.8085 299.7219 -44.8758 -22.2506 763681.4606 -11.0951 -11.1282 PRESSURE: 296480 -127.408 16.2014 -6.55261 32.7459 282.756 379.104 -47.8123 316.232 -218.939 GPRESSURE: 296480 -78.2343 -5.54875 39.0352 56.9674 289.81 250.636 -76.5318 340.953 -206.962 PRESSAVG: 296480 -8.90158 48.4034 21.2963 23.6337 -6.75626 180.003 -7.65777 108.004 32.8809 GPRESSAVG: 296480 -14.8311 41.6425 15.1279 26.679 -4.14298 176.892 2.11108 108.178 37.388 TIMING: 296480 CPU: 941.427, 0.00310585/step Wall: 941.427, 0.00310585/step, 0.175584 hours remaining, 240.382812 MB of memory in use. ENERGY: 296480 4046.7025 20458.1052 14789.1179 255.6318 -203065.9402 3016.5843 109.4206 0.0000 52017.4673 -108372.9106 298.9451 -160390.3779 -108013.1750 299.0060 -21.1969 1.5379 763676.7287 5.7410 6.1380 PRESSURE: 296520 35.6651 -129.129 151.337 -48.2316 -323.163 154.094 116.329 87.2226 267.66 GPRESSURE: 296520 24.4882 -111.044 173.129 -43.112 -218.102 125.889 146.264 166.777 229.848 PRESSAVG: 296520 -70.0376 -81.452 55.4579 -33.3215 32.1044 37.7611 13.6394 -22.2486 -31.8331 GPRESSAVG: 296520 -61.2747 -78.0887 69.7325 -31.7615 21.8137 42.9883 7.9887 -12.3736 -29.9726 TIMING: 296520 CPU: 941.551, 0.00311141/step Wall: 941.551, 0.00311141/step, 0.175864 hours remaining, 240.382812 MB of memory in use. ENERGY: 296520 3972.2589 20522.5361 14743.6822 247.2454 -202821.1686 2860.9843 113.5514 0.0000 52169.8263 -108191.0841 299.8207 -160360.9104 -107827.8040 299.5022 -6.6124 12.0780 764698.8459 -23.2554 -23.1445 PRESSURE: 296560 -30.1875 226.695 96.8509 288.138 192.106 -188.876 98.0054 -231.612 193.62 GPRESSURE: 296560 72.8289 143.644 137.479 232.782 257.348 -234.484 12.5544 -210.955 100.813 PRESSAVG: 296560 32.0716 23.4658 93.0558 100.438 12.2616 -4.40744 79.8656 -65.5069 54.4437 GPRESSAVG: 296560 21.3184 32.2243 82.6414 104.828 25.3231 -12.5601 84.113 -76.4109 48.7512 TIMING: 296560 CPU: 941.676, 0.00313258/step Wall: 941.676, 0.00313258/step, 0.177025 hours remaining, 240.382812 MB of memory in use. ENERGY: 296560 4020.7679 20578.8516 14722.3429 253.1313 -202820.4756 2974.0978 113.7109 0.0000 51927.2953 -108230.2780 298.4269 -160157.5732 -107864.5400 299.2086 118.5129 143.6632 764414.0881 32.9257 31.7976 PRESSURE: 296600 -191.942 -222.38 57.803 -168.458 -94.7501 -190.306 34.9298 -233.359 382.514 GPRESSURE: 296600 -171.622 -287.432 16.3956 -48.8448 -57.7174 -164.972 -87.0962 -164.933 404.826 PRESSAVG: 296600 26.0375 -5.31732 -16.9583 49.3902 135.652 -174.929 -15.0753 -210.469 -44.9974 GPRESSAVG: 296600 36.5981 -22.1665 -20.6103 45.3693 127.523 -161.503 -12.6321 -219.854 -47.1854 TIMING: 296600 CPU: 941.801, 0.00311764/step Wall: 941.801, 0.00311764/step, 0.176147 hours remaining, 240.382812 MB of memory in use. ENERGY: 296600 4001.7279 20454.6918 14730.5746 238.2425 -202587.1343 2715.6530 110.8345 0.0000 52177.9423 -108157.4677 299.8674 -160335.4100 -107794.6015 298.8328 31.9408 58.4953 765316.8036 38.8972 38.9784 PRESSURE: 296640 140.715 -47.4951 98.0924 -40.6913 279.533 90.5665 122.797 108.121 -63.8725 GPRESSURE: 296640 129.417 -141.141 174.579 -37.1044 352.242 99.4503 77.5309 100.995 -34.3258 PRESSAVG: 296640 -53.0738 -146.695 161.401 -120.94 187.902 -83.2289 151.136 -96.9617 -53.7392 GPRESSAVG: 296640 -62.7326 -139.82 166.477 -119.044 191.328 -82.9356 153.948 -89.7494 -48.6878 TIMING: 296640 CPU: 941.926, 0.00312236/step Wall: 941.926, 0.00312236/step, 0.176379 hours remaining, 240.382812 MB of memory in use. ENERGY: 296640 3990.7835 20447.5432 14774.8029 252.2609 -203148.1093 3248.9495 114.1475 0.0000 52140.9694 -108178.6523 299.6549 -160319.6217 -107819.1679 299.9181 118.7918 149.1109 763459.3506 27.0295 26.6359 PRESSURE: 296680 245.363 -98.8942 -116.476 -116.606 289.984 -95.3963 -46.5051 -36.7899 130.822 GPRESSURE: 296680 260.543 -68.9831 -42.2428 -96.0361 273.817 -98.1711 -144.29 10.6908 189.025 PRESSAVG: 296680 -89.5419 -26.0169 11.7059 -27.3557 22.1812 -37.6201 68.3779 0.688745 128.997 GPRESSAVG: 296680 -84.2704 -22.6386 18.2593 -30.0534 13.8152 -41.283 59.0851 8.91305 132.912 TIMING: 296680 CPU: 942.05, 0.00309689/step Wall: 942.05, 0.00309688/step, 0.174905 hours remaining, 240.382812 MB of memory in use. ENERGY: 296680 4004.1289 20347.2924 14740.0568 236.1125 -202995.3299 3206.5216 112.6932 0.0000 52079.6654 -108268.8591 299.3026 -160348.5245 -107906.7795 298.9886 222.0566 241.1283 764548.4405 20.5454 20.8188 PRESSURE: 296720 -76.4841 248.015 146.941 246.694 -175.179 77.1304 168.033 160.34 143.961 GPRESSURE: 296720 -120.883 207.331 139.264 234.802 -13.7634 62.7378 54.6257 120.345 100.587 PRESSAVG: 296720 52.1887 -51.4006 22.0771 -65.3805 6.90897 41.1785 68.4554 110.137 -59.0976 GPRESSAVG: 296720 48.499 -51.5591 11.9974 -59.0505 17.196 39.6605 63.7842 97.9454 -64.8318 TIMING: 296720 CPU: 942.175, 0.00312953/step Wall: 942.175, 0.00312953/step, 0.176714 hours remaining, 240.382812 MB of memory in use. ENERGY: 296720 4043.4654 20470.1049 14665.1413 242.7737 -202428.9317 2693.5531 125.7585 0.0000 51968.4155 -108219.7192 298.6632 -160188.1347 -107846.2710 299.1960 -35.9008 -11.3531 765261.5832 0.0000 0.2877 PRESSURE: 296760 -99.204 -3.24053 -37.1334 -20.0484 118.27 118.765 -40.861 230.269 183.708 GPRESSURE: 296760 -5.42609 -38.383 -42.6901 -40.0288 83.7305 214.915 -25.2494 229.238 193.949 PRESSAVG: 296760 -103.948 14.6096 -6.95839 7.16002 -15.3794 -7.5143 -8.20365 93.5684 -12.838 GPRESSAVG: 296760 -100.55 12.5953 -7.48938 -4.38685 -19.5343 -5.95375 4.13332 96.8464 -13.6255 TIMING: 296760 CPU: 942.3, 0.00312738/step Wall: 942.3, 0.00312738/step, 0.176558 hours remaining, 240.382812 MB of memory in use. ENERGY: 296760 4005.5034 20480.4908 14746.4963 239.2611 -202982.1190 3152.8599 124.5985 0.0000 51961.4524 -108271.4566 298.6232 -160232.9090 -107908.5451 298.9864 67.5913 90.7511 764908.4015 -44.0553 -44.5701 PRESSURE: 296800 -138.836 -32.8071 0.682412 -63.0269 -154.831 -105.064 30.3327 -14.7436 -132.271 GPRESSURE: 296800 -187.238 -52.2125 42.0778 -59.7553 -33.1434 -209.257 81.358 -7.19352 -127.442 PRESSAVG: 296800 -32.6656 -45.1864 -72.0674 -70.6269 7.50614 -124.184 -59.894 -22.2055 17.3922 GPRESSAVG: 296800 -30.6058 -33.8081 -72.1053 -67.8194 4.0739 -130.973 -56.3482 -9.76636 20.2679 TIMING: 296800 CPU: 942.424, 0.00310091/step Wall: 942.424, 0.00310091/step, 0.175029 hours remaining, 240.382812 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: 296800 3942.0515 20456.3872 14697.2292 268.6958 -202825.6645 2978.3633 120.1125 0.0000 52067.1293 -108295.6957 299.2305 -160362.8250 -107938.7040 299.4329 -141.9792 -115.9411 764158.3518 -2.5891 -2.0880 PRESSURE: 296840 -40.5789 54.2425 -199.934 12.8711 149.031 -100.566 -123.901 -110.119 -22.8854 GPRESSURE: 296840 14.6696 -4.07178 -142.35 156.529 191.338 -169.117 -122.768 -181.209 -38.0131 PRESSAVG: 296840 3.98121 101.244 -97.6192 65.1083 129.598 -84.2053 -40.7489 -42.2934 5.21282 GPRESSAVG: 296840 5.77539 88.166 -98.0223 74.4403 133.298 -86.973 -39.4745 -55.6758 0.394592 TIMING: 296840 CPU: 942.549, 0.00311732/step Wall: 942.549, 0.00311732/step, 0.175921 hours remaining, 240.382812 MB of memory in use. ENERGY: 296840 3956.7696 20557.5296 14638.9076 245.0354 -202845.6426 3146.3086 116.5770 0.0000 51774.9940 -108409.5208 297.5516 -160184.5148 -108059.6477 298.7398 28.5222 55.9981 765462.3779 46.2639 46.4894 PRESSURE: 296880 63.8817 209.401 120.957 132.354 201.836 175.948 167.009 85.2306 135.73 GPRESSURE: 296880 65.9165 169.268 134.09 178.239 257.08 116.309 52.8391 -44.3193 160.242 PRESSAVG: 296880 -127.05 86.9289 5.13206 34.3834 65.0767 -24.5411 70.1289 -75.5495 7.35809 GPRESSAVG: 296880 -128.163 80.2808 10.9592 36.7748 59.2311 -20.6039 53.9925 -65.2567 15.0694 TIMING: 296880 CPU: 942.673, 0.00311609/step Wall: 942.673, 0.00311609/step, 0.175817 hours remaining, 240.382812 MB of memory in use. ENERGY: 296880 3946.0597 20365.8915 14647.2331 241.5620 -202996.5653 3193.2516 115.6077 0.0000 52069.5020 -108417.4576 299.2441 -160486.9596 -108046.7162 298.4991 133.8158 161.0796 765521.3353 -18.2050 -17.9542 PRESSURE: 296920 51.7177 -160.132 -110.843 -270.889 148.909 110.438 -53.2552 33.6655 200.588 GPRESSURE: 296920 147.122 -58.7377 -111.851 -199.879 177.861 136.909 -99.0376 -99.5696 157.581 PRESSAVG: 296920 -45.6639 74.5354 24.1294 -28.4189 26.6672 -24.3181 85.145 -123.354 7.93933 GPRESSAVG: 296920 -46.5555 93.164 14.4303 -35.3243 31.7276 -20.4536 96.4583 -129.348 3.59951 TIMING: 296920 CPU: 942.798, 0.00310314/step Wall: 942.798, 0.00310314/step, 0.175051 hours remaining, 240.382812 MB of memory in use. ENERGY: 296920 4010.1581 20500.7395 14672.7941 271.6404 -203082.6204 3067.4319 110.4754 0.0000 52102.0693 -108347.3117 299.4313 -160449.3810 -107978.6422 299.2743 133.7383 160.8547 765260.2539 -3.6858 -3.7428 PRESSURE: 296960 21.2189 226.039 323.051 152.615 -266.947 -65.1037 267.921 -54.6788 -346.301 GPRESSURE: 296960 -22.5888 276.764 306.042 107.528 -171.312 -19.4859 242.82 -39.6896 -328.518 PRESSAVG: 296960 3.65986 129.437 70.2187 32.4391 53.0711 14.2043 59.2064 -17.3459 -54.0576 GPRESSAVG: 296960 6.86406 129.657 83.0323 28.8566 48.4483 9.08105 47.6987 -10.936 -53.1225 TIMING: 296960 CPU: 942.922, 0.00310254/step Wall: 942.922, 0.00310254/step, 0.174984 hours remaining, 240.382812 MB of memory in use. ENERGY: 296960 4000.5596 20349.5204 14630.8379 259.0964 -202937.9560 3002.1775 113.8740 0.0000 52104.1663 -108477.7239 299.4434 -160581.8902 -108111.2767 298.7258 -197.3432 -174.1396 765008.7178 0.8911 0.7300 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 -86.4416 -7.32272 122.824 -64.185 -410.879 -28.2916 20.8627 5.82502 54.6632 GPRESSURE: 297000 -91.2189 -89.3237 145.027 -36.2817 -285.657 -153.443 -29.4765 -177.357 10.7075 PRESSAVG: 297000 -5.83668 12.3497 169.125 -50.3738 -52.1397 -126.948 83.9361 -100.648 2.46898 GPRESSAVG: 297000 -14.673 1.92774 170.789 -44.0599 -40.4581 -124.896 90.4472 -107.322 0.553312 TIMING: 297000 CPU: 943.103, 0.00452498/step Wall: 943.103, 0.00452498/step, 0.255158 hours remaining, 240.507812 MB of memory in use. ENERGY: 297000 3941.3342 20433.9969 14709.6160 253.6111 -202808.0260 2889.8199 110.5286 0.0000 51989.8260 -108479.2933 298.7862 -160469.1192 -108117.9731 298.6579 -147.5525 -122.0563 766327.8481 -18.5025 -18.1926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 297000 PRESSURE: 297040 -235.495 122.315 220.784 93.4318 176.362 -313.924 152.181 -240.095 87.5391 GPRESSURE: 297040 -172.894 64.5234 168.351 54.2033 156.538 -280.284 129.116 -178.185 103.955 PRESSAVG: 297040 -104.127 17.5409 87.9107 -24.3948 162.5 -91.6969 -2.21074 -47.4645 25.1089 GPRESSAVG: 297040 -100.005 24.8799 82.8054 -30.0624 155.095 -87.1051 4.74793 -52.2248 26.7181 TIMING: 297040 CPU: 943.245, 0.00356381/step Wall: 943.245, 0.00356381/step, 0.200919 hours remaining, 240.507812 MB of memory in use. ENERGY: 297040 3941.2538 20493.0911 14683.0266 242.2274 -202790.7303 2921.6316 112.9944 0.0000 51846.4833 -108550.0221 297.9625 -160396.5054 -108195.5533 297.8354 9.4685 29.1994 765115.1629 27.8274 27.2693 PRESSURE: 297080 -139.641 203.412 28.737 197.003 -27.0703 -3.12926 -19.5371 146.276 -215.869 GPRESSURE: 297080 -92.3451 184.76 58.5762 167.668 80.8655 -51.4505 19.3771 126.568 -288.296 PRESSAVG: 297080 -77.4505 28.6339 134.888 6.59032 64.6867 -173.081 78.2493 -50.9322 -11.3533 GPRESSAVG: 297080 -79.5082 25.5768 132.372 1.40232 63.9583 -171.766 72.6478 -48.5706 -8.19724 TIMING: 297080 CPU: 943.369, 0.00309317/step Wall: 943.369, 0.00309317/step, 0.174352 hours remaining, 240.507812 MB of memory in use. ENERGY: 297080 3999.9507 20406.0449 14708.3595 258.3701 -202718.8129 2722.9288 116.6683 0.0000 51843.3652 -108663.1254 297.9445 -160506.4906 -108285.8612 297.7804 -127.5268 -99.9252 764856.5282 -8.0390 -7.9157 PRESSURE: 297120 176.508 23.0713 -60.7098 25.5139 221.141 -28.7236 -90.487 34.3611 -93.4756 GPRESSURE: 297120 226.861 11.0433 8.87868 40.4235 270.296 -106.055 -10.5259 24.1867 -121.102 PRESSAVG: 297120 -70.3823 10.8949 -61.1015 16.3397 -18.0878 -49.9609 -95.8046 48.8613 -32.7331 GPRESSAVG: 297120 -66.8085 5.01341 -56.7981 29.3713 -18.871 -58.2437 -94.4912 49.2189 -36.5878 TIMING: 297120 CPU: 943.493, 0.00309247/step Wall: 943.493, 0.00309247/step, 0.174278 hours remaining, 240.507812 MB of memory in use. ENERGY: 297120 3936.2254 20471.3757 14660.2353 265.8681 -202947.4121 2988.8673 118.0223 0.0000 51890.6949 -108616.1231 298.2165 -160506.8181 -108260.1146 297.0918 101.3911 125.3516 764163.6806 -40.4010 -40.7558 PRESSURE: 297160 -166.032 -22.3467 -7.65994 -23.2418 104.784 15.4076 -29.4745 19.431 44.074 GPRESSURE: 297160 -117.958 91.4267 8.27741 69.7016 122.343 122.539 -31.0743 -31.2887 41.1134 PRESSAVG: 297160 -54.117 97.7181 1.87704 90.1192 92.5502 -37.1975 -20.5387 -4.49877 37.6766 GPRESSAVG: 297160 -53.55 96.9121 -2.91752 92.0083 92.5652 -32.9149 -14.5552 2.72242 38.6784 TIMING: 297160 CPU: 943.616, 0.00308649/step Wall: 943.616, 0.00308649/step, 0.173906 hours remaining, 240.507812 MB of memory in use. ENERGY: 297160 3879.2082 20471.2673 14703.9557 276.2030 -202928.0047 3046.7161 125.6795 0.0000 51801.9203 -108623.0547 297.7063 -160424.9749 -108254.7976 298.2118 -5.7248 15.1660 765687.3668 25.3699 25.8979 PRESSURE: 297200 -131.331 89.7178 187.442 97.8111 256.318 -123.808 148.705 -91.4876 182.099 GPRESSURE: 297200 -133.8 49.0352 231.595 210.325 328.08 -72.4765 25.7142 -56.2644 212.508 PRESSAVG: 297200 -95.846 144.673 -37.4833 153.42 142.546 48.3439 -62.6548 73.2486 15.8453 GPRESSAVG: 297200 -96.7722 146.855 -37.8724 150.236 146.89 46.5269 -67.1709 74.6874 12.846 TIMING: 297200 CPU: 943.741, 0.00311036/step Wall: 943.741, 0.00311037/step, 0.175217 hours remaining, 240.507812 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: 297200 3897.6045 20452.3461 14697.2193 255.5457 -202620.1570 2783.4887 115.4593 0.0000 51875.2959 -108543.1975 298.1280 -160418.4934 -108187.7462 297.9857 102.3621 135.5961 764255.7401 20.8484 20.9881 PRESSURE: 297240 134.413 50.9379 6.52576 68.2253 -441.434 -186.852 34.8234 -185.661 -483.708 GPRESSURE: 297240 198.863 27.8778 29.9775 55.7569 -429.537 -209.135 123.331 -184.903 -470.245 PRESSAVG: 297240 -2.18613 32.3165 -72.386 44.8448 -43.6607 -161.73 -90.243 -145.482 28.6998 GPRESSAVG: 297240 0.266521 38.251 -60.7099 35.7377 -50.4304 -164.886 -104.563 -142.176 32.9795 TIMING: 297240 CPU: 943.864, 0.00307743/step Wall: 943.864, 0.00307743/step, 0.173328 hours remaining, 240.507812 MB of memory in use. ENERGY: 297240 3993.1718 20365.9322 14691.4500 253.0084 -202840.4856 2744.1788 116.2065 0.0000 52117.8404 -108558.6975 299.5219 -160676.5379 -108194.3128 298.3688 -263.5764 -233.6397 764952.2749 -5.7157 -5.7281 PRESSURE: 297280 81.126 3.3079 31.4195 28.8245 -182.697 -73.3411 67.6017 -17.0316 -85.233 GPRESSURE: 297280 121.466 -62.5151 28.4096 78.6059 -101.041 30.284 -38.1178 -82.7817 -111.046 PRESSAVG: 297280 93.5731 35.3497 5.3198 55.0314 5.43854 -14.0126 47.3978 -3.72464 -22.5209 GPRESSAVG: 297280 92.6354 27.789 -1.06959 65.8095 10.6284 -7.47202 61.7338 -11.0007 -26.5141 TIMING: 297280 CPU: 943.987, 0.00308558/step Wall: 943.987, 0.00308558/step, 0.173753 hours remaining, 240.507812 MB of memory in use. ENERGY: 297280 4012.9860 20288.8282 14622.3237 253.5252 -203178.4962 3280.5471 123.2438 0.0000 51992.8872 -108604.1550 298.8038 -160597.0422 -108230.5639 299.1622 -62.2680 -30.2070 764877.2559 25.4969 25.5832 PRESSURE: 297320 -28.6825 -131.95 -11.4346 -94.303 195.167 -190.042 -31.9529 -91.1614 137.234 GPRESSURE: 297320 38.0742 -33.7452 -20.8129 -154.976 103.905 -170.124 -54.7402 -149.317 228.851 PRESSAVG: 297320 142.356 6.36976 -25.4476 43.5847 -52.5844 -116.258 -6.0107 -41.116 13.0363 GPRESSAVG: 297320 135.931 6.51259 -24.2571 36.6838 -52.5163 -118.877 -4.75861 -40.7386 17.9359 TIMING: 297320 CPU: 944.111, 0.00308966/step Wall: 944.111, 0.00308966/step, 0.173948 hours remaining, 240.507812 MB of memory in use. ENERGY: 297320 3996.2457 20548.0085 14599.9475 240.4746 -203235.1896 3161.9048 129.8713 0.0000 51883.6483 -108675.0890 298.1760 -160558.7373 -108332.7692 298.7632 101.2392 123.6101 764317.0640 34.2694 33.7837 PRESSURE: 297360 76.5884 -8.36064 128.635 -6.63233 183.521 -76.3653 103.234 -18.6135 91.9432 GPRESSURE: 297360 66.8061 52.2991 171.94 94.6419 230.507 24.1979 43.9381 -37.3198 154.023 PRESSAVG: 297360 49.6318 -9.65628 53.0626 4.4001 31.0899 -109.113 23.4662 -40.827 7.19081 GPRESSAVG: 297360 54.8645 -2.82066 45.886 -2.95221 32.4462 -109.546 23.8046 -47.8022 1.83645 TIMING: 297360 CPU: 944.234, 0.0030899/step Wall: 944.234, 0.0030899/step, 0.173927 hours remaining, 240.507812 MB of memory in use. ENERGY: 297360 3962.0518 20497.1666 14775.4525 255.8675 -203366.5255 3291.1538 113.0473 0.0000 51943.6815 -108528.1046 298.5211 -160471.7861 -108171.3713 298.6639 117.3507 150.4454 764601.3014 29.3042 29.7157 PRESSURE: 297400 -442.431 346.509 8.18294 302.059 78.3854 117.885 7.18849 172.35 -282.808 GPRESSURE: 297400 -443.583 186.915 34.9392 294.591 114.518 190.16 7.32427 123.196 -247.345 PRESSAVG: 297400 62.5236 7.85858 -5.92174 -10.393 -81.3826 -73.4488 -19.3849 -8.111 -7.91366 GPRESSAVG: 297400 57.5496 2.61719 1.43156 2.55397 -79.6119 -76.0284 -18.5271 3.66343 -5.27608 TIMING: 297400 CPU: 944.358, 0.00308068/step Wall: 944.358, 0.00308068/step, 0.173374 hours remaining, 240.507812 MB of memory in use. ENERGY: 297400 4015.4257 20572.1960 14689.3754 250.8714 -202386.6459 2585.9650 100.1971 0.0000 51682.2780 -108490.3373 297.0188 -160172.6153 -108129.8050 298.6671 -215.6179 -192.1365 766455.6015 -8.9242 -9.1128 PRESSURE: 297440 -164.501 88.6042 101.813 15.8456 -183.408 -197.762 66.0323 -194.971 318.222 GPRESSURE: 297440 -103.605 104.475 148.094 45.6723 -152.785 -84.5503 157.108 -193.63 300.835 PRESSAVG: 297440 -212.092 115.852 16.6687 52.5147 129.248 -84.3349 7.06277 -58.314 -19.2019 GPRESSAVG: 297440 -207.263 115.456 15.9933 44.3002 124.519 -80.8923 6.59894 -59.3842 -17.9746 TIMING: 297440 CPU: 944.483, 0.00313802/step Wall: 944.483, 0.00313802/step, 0.176566 hours remaining, 240.507812 MB of memory in use. ENERGY: 297440 3915.5871 20490.9514 14705.1687 260.4830 -202868.2167 3076.1485 108.1382 0.0000 51945.3502 -108366.3896 298.5306 -160311.7398 -108018.9447 298.9865 -9.8956 14.8147 766824.8607 -34.0156 -33.5729 PRESSURE: 297480 288.988 -98.1058 63.8397 -156.958 95.3726 30.7797 -3.5259 67.3652 -96.6838 GPRESSURE: 297480 302.189 26.17 67.1485 -184.109 165.39 16.4947 3.25987 93.942 -114.51 PRESSAVG: 297480 18.0212 20.3124 102.593 -56.1267 -52.368 -61.2451 49.2234 -48.4622 56.9591 GPRESSAVG: 297480 19.5536 28.3069 101.626 -54.7067 -56.2365 -63.1051 49.3012 -61.5425 58.5029 TIMING: 297480 CPU: 944.607, 0.00310222/step Wall: 944.607, 0.00310222/step, 0.174517 hours remaining, 240.507812 MB of memory in use. ENERGY: 297480 3944.9759 20460.7587 14688.4996 246.6220 -202967.8021 3156.7937 117.7359 0.0000 52031.3617 -108321.0546 299.0250 -160352.4163 -107960.1687 298.7136 95.8923 117.6897 767099.3643 7.5374 7.2734 PRESSURE: 297520 30.5284 135.289 123.964 92.2365 203.163 -197.625 57.6539 -117.09 -56.9382 GPRESSURE: 297520 87.0455 83.0682 161.077 122.511 224.729 -125.314 26.0197 -38.0986 -57.3886 PRESSAVG: 297520 -3.08229 91.4112 103.928 41.0623 -38.122 -95.8561 34.8938 -44.4335 -39.793 GPRESSAVG: 297520 -4.36807 88.2147 103.583 41.1623 -34.1806 -99.8837 31.9847 -30.4933 -41.4044 TIMING: 297520 CPU: 944.731, 0.00310527/step Wall: 944.731, 0.00310527/step, 0.174654 hours remaining, 240.507812 MB of memory in use. ENERGY: 297520 3883.2917 20598.8435 14691.1638 249.3146 -203234.8356 3310.1236 111.2746 0.0000 52072.9924 -108317.8314 299.2642 -160390.8238 -107963.7225 299.1005 58.9177 84.7952 766131.7107 -26.9991 -26.6510 PRESSURE: 297560 -183.329 32.5308 131.053 32.9276 -349.602 -155.985 77.5811 -37.4543 -392.094 GPRESSURE: 297560 -213.535 -12.9329 151.679 -3.12164 -258.291 -136.844 83.2985 -22.7703 -389.268 PRESSAVG: 297560 -73.4405 -57.7538 95.9854 -69.8812 64.98 -33.8082 38.3448 69.0278 1.00431 GPRESSAVG: 297560 -76.9575 -52.4262 92.3876 -65.2321 66.416 -32.6585 40.59 65.2081 2.28507 TIMING: 297560 CPU: 944.856, 0.00311378/step Wall: 944.856, 0.00311378/step, 0.175098 hours remaining, 240.507812 MB of memory in use. ENERGY: 297560 3960.1020 20519.2007 14720.7097 250.1427 -202954.2492 3141.5659 115.5695 0.0000 52007.9838 -108238.9748 298.8906 -160246.9586 -107887.8459 299.3458 -308.3417 -287.0313 766534.9143 -2.4854 -2.7521 PRESSURE: 297600 -457.142 -157.548 -87.4066 -149.588 70.3678 -155.958 -99.0236 -96.92 27.0167 GPRESSURE: 297600 -339.752 -212.332 -77.9151 -150.754 64.2915 -216.556 -39.215 -96.7657 -4.59109 PRESSAVG: 297600 62.7864 -4.24388 -4.89257 -3.96897 7.34008 -195.349 -24.1778 -102.858 36.5597 GPRESSAVG: 297600 60.4231 -9.94109 4.81189 -1.06604 13.2061 -193.843 -30.7995 -102.527 34.0839 TIMING: 297600 CPU: 944.979, 0.00307866/step Wall: 944.979, 0.00307866/step, 0.173089 hours remaining, 240.507812 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: 297600 3916.4477 20620.9142 14739.1043 248.9544 -202947.0990 2851.4745 120.2247 0.0000 52284.8114 -108165.1677 300.4815 -160449.9791 -107798.2456 299.9803 -119.9191 -93.3504 765570.5705 35.5621 35.9044 PRESSURE: 297640 217.908 -222.286 77.7801 -236.465 -20.3098 -172.722 76.7585 -165.524 7.57 GPRESSURE: 297640 193.503 -142.463 108.923 -231.639 36.506 -99.4652 51.6916 -260.112 30.6344 PRESSAVG: 297640 15.8775 -85.9189 80.3711 -89.7485 -77.5682 -112.502 64.5054 -75.9197 -106.979 GPRESSAVG: 297640 17.8761 -86.3272 73.5825 -101.298 -89.2294 -113.245 72.4857 -70.0703 -98.1045 TIMING: 297640 CPU: 945.104, 0.00312182/step Wall: 945.104, 0.00312182/step, 0.175481 hours remaining, 240.507812 MB of memory in use. ENERGY: 297640 3868.4281 20655.3514 14696.8077 244.8167 -203038.4003 3127.7371 113.5496 0.0000 52141.2515 -108190.4582 299.6565 -160331.7097 -107827.0355 299.8029 68.3895 86.8810 765910.1822 -56.2232 -56.4859 PRESSURE: 297680 264.16 -39.1243 -185.002 -80.0622 -71.8297 -337.133 -194.569 -348.85 136.618 GPRESSURE: 297680 293.986 -119.921 -129.9 -76.5645 1.95114 -280.042 -168.172 -267.721 108.969 PRESSAVG: 297680 27.2308 33.0007 -6.0435 -0.114825 42.0418 -109.385 -4.02771 -118.555 86.4759 GPRESSAVG: 297680 31.4517 34.6201 -3.99406 6.76685 48.5504 -100.842 -10.1515 -137.654 74.9384 TIMING: 297680 CPU: 945.228, 0.00311119/step Wall: 945.228, 0.00311119/step, 0.174849 hours remaining, 240.507812 MB of memory in use. ENERGY: 297680 3927.1746 20493.7611 14695.6660 245.7156 -202600.4866 3003.2508 106.6820 0.0000 51899.0042 -108229.2322 298.2643 -160128.2365 -107872.5545 299.1578 109.6493 134.9688 766791.9070 51.9162 51.6468 PRESSURE: 297720 -16.4796 59.594 174.674 12.161 352.159 -78.6096 146.719 -54.1891 358.572 GPRESSURE: 297720 55.7699 -66.0069 199.775 65.2315 293.812 -63.8027 112.496 -108.994 441.616 PRESSAVG: 297720 -9.86825 -71.4547 73.5681 -117.723 18.4408 -90.8701 55.4071 -84.6721 -20.619 GPRESSAVG: 297720 -13.3601 -75.7816 76.4262 -113.563 16.5125 -97.7602 51.5614 -64.1631 -14.9718 TIMING: 297720 CPU: 945.353, 0.00312325/step Wall: 945.353, 0.00312325/step, 0.175492 hours remaining, 240.507812 MB of memory in use. ENERGY: 297720 3946.2843 20380.0131 14659.5203 249.8795 -202790.9494 3100.1607 109.9053 0.0000 52127.4760 -108217.7101 299.5773 -160345.1861 -107850.5566 298.6416 231.4173 263.7327 766412.3252 -4.0155 -3.9398 PRESSURE: 297760 -128.432 -73.492 -127.052 -97.4125 277.087 -164.49 -70.9307 -171.321 487.757 GPRESSURE: 297760 -103.123 -53.9811 -247.837 -5.66654 278.059 -202.788 -54.6332 -117.134 547.156 PRESSAVG: 297760 15.0027 -17.9136 -85.7155 -47.2865 33.1154 -51.8005 -79.8879 -35.693 61.6297 GPRESSAVG: 297760 18.3828 -11.5225 -94.0298 -53.9216 31.8429 -57.154 -77.1964 -37.0055 57.6965 TIMING: 297760 CPU: 945.479, 0.00313398/step Wall: 945.479, 0.00313398/step, 0.17606 hours remaining, 240.507812 MB of memory in use. ENERGY: 297760 3936.1646 20293.8624 14720.3713 235.4122 -202832.2659 3183.1183 112.9792 0.0000 52048.5917 -108301.7661 299.1240 -160350.3578 -107939.7925 299.4851 212.1371 240.6972 767136.6186 36.5826 35.9741 PRESSURE: 297800 -31.5348 -35.6343 -24.8904 -93.3899 134.749 -84.2708 72.8882 -111.028 -21.7937 GPRESSURE: 297800 -39.4839 -144.405 -34.3822 -184.905 204.952 16.2581 116.654 -75.1219 -3.73618 PRESSAVG: 297800 -115.534 -1.89633 -37.7794 -45.0716 -83.3243 73.0399 33.9015 52.9004 20.0359 GPRESSAVG: 297800 -117.678 -2.59816 -33.5283 -44.9453 -81.4488 77.4345 38.5344 42.8243 21.9646 TIMING: 297800 CPU: 945.603, 0.00309876/step Wall: 945.603, 0.00309877/step, 0.174047 hours remaining, 240.507812 MB of memory in use. ENERGY: 297800 3916.4367 20422.9263 14703.6148 259.3718 -202837.8560 3161.9553 116.8568 0.0000 51888.7282 -108367.9661 298.2052 -160256.6944 -108006.7017 298.4804 27.1402 53.9107 766403.2102 -59.6075 -59.0540 PRESSURE: 297840 108.154 -172.338 -126.841 -205.442 -2.4522 145.601 23.0326 190.381 -90.7457 GPRESSURE: 297840 215.153 -160.725 -181.811 -164.47 0.643206 130 -177.451 50.0968 -135.656 PRESSAVG: 297840 -15.8776 -76.0144 -175.018 -117.957 -81.4613 -37.279 -40.4638 -35.7425 4.65671 GPRESSAVG: 297840 -14.1822 -86.0233 -176.24 -107.971 -81.5737 -25.6011 -46.6906 -36.8692 2.6468 TIMING: 297840 CPU: 945.728, 0.00313563/step Wall: 945.728, 0.00313563/step, 0.176083 hours remaining, 240.507812 MB of memory in use. ENERGY: 297840 4002.3886 20440.7864 14709.4347 226.7969 -203229.5741 3189.1244 109.9725 0.0000 52064.0158 -108487.0547 299.2126 -160551.0705 -108132.8899 298.8686 4.9854 26.7136 765450.1753 -30.8940 -31.0364 PRESSURE: 297880 326.297 -131.924 -7.72162 -147.227 28.5197 69.8296 88.7323 149.291 205.262 GPRESSURE: 297880 229.703 -200.835 -66.7313 -227.682 69.0423 -17.3883 170.401 263.249 340.481 PRESSAVG: 297880 64.4325 -78.9614 -125.937 -109.536 0.89781 10.9089 1.94933 74.9503 -37.3001 GPRESSAVG: 297880 62.6386 -71.8291 -124.645 -120.43 -0.124255 -1.03855 9.67475 75.9724 -34.6492 TIMING: 297880 CPU: 945.853, 0.00311293/step Wall: 945.853, 0.00311293/step, 0.174774 hours remaining, 240.507812 MB of memory in use. ENERGY: 297880 3902.1641 20205.6106 14702.6217 255.7403 -202931.5873 3200.3926 111.1208 0.0000 52115.0425 -108438.8947 299.5059 -160553.9372 -108075.7949 299.4532 186.6928 213.0754 765207.2772 9.3434 9.2884 PRESSURE: 297920 -101.728 -109.201 75.5995 -108.733 40.0833 -213.635 76.73 -162.006 44.9144 GPRESSURE: 297920 -20.4527 -111.234 31.0772 -63.8784 50.8435 -289.336 22.6028 -160.098 30.8418 PRESSAVG: 297920 45.2524 -77.6725 66.52 -81.548 -24.7002 -54.0777 119.829 11.0473 15.3197 GPRESSAVG: 297920 54.7921 -71.9039 65.7981 -80.0121 -27.6053 -50.2658 120.811 9.15044 9.2544 TIMING: 297920 CPU: 945.976, 0.0030806/step Wall: 945.976, 0.0030806/step, 0.172924 hours remaining, 240.507812 MB of memory in use. ENERGY: 297920 3898.5393 20418.7809 14692.2690 247.6466 -202642.0641 2851.2578 109.2991 0.0000 52035.4912 -108388.7801 299.0487 -160424.2714 -108031.7809 298.4141 -5.5767 20.4108 765427.5283 11.9573 12.1471 PRESSURE: 297960 373.16 4.68907 77.2672 57.7444 -178.531 -277.217 55.1829 -261.853 -6.71806 GPRESSURE: 297960 336.497 -103.268 154.309 -37.7442 -83.4324 -250.549 72.999 -254.07 9.86518 PRESSAVG: 297960 192.59 -86.2932 -7.32833 -56.4451 -57.5743 -112.342 -26.2093 -78.2356 11.4973 GPRESSAVG: 297960 182.339 -90.4673 -3.31775 -59.7251 -54.0806 -107.411 -31.9885 -84.0706 17.6568 TIMING: 297960 CPU: 946.1, 0.00310793/step Wall: 946.1, 0.00310793/step, 0.174424 hours remaining, 240.507812 MB of memory in use. ENERGY: 297960 4004.2371 20536.9518 14635.6558 255.1741 -202978.4739 2965.2177 114.2055 0.0000 52067.2340 -108399.7979 299.2311 -160467.0320 -108030.8123 298.8291 62.6372 87.6431 765779.2843 48.8377 48.6384 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 298000 WRITING COORDINATES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 298000 192.327 14.841 220.959 73.5947 -159.885 59.0784 210.864 52.0197 247.277 GPRESSURE: 298000 278.924 -53.2929 149.992 154.627 -120.94 75.6882 203.006 -14.843 206.344 PRESSAVG: 298000 140.47 -29.0244 120.76 35.0495 -23.0868 -40.6405 107.438 -38.6232 -84.6096 GPRESSAVG: 298000 151.703 -30.9049 114.967 44.8575 -23.7691 -49.5679 102.255 -25.0865 -93.1284 TIMING: 298000 CPU: 946.272, 0.00431085/step Wall: 946.272, 0.00431086/step, 0.241887 hours remaining, 240.632812 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: 298000 4030.3214 20430.3591 14678.2643 257.3183 -202783.6029 3169.9657 118.0896 0.0000 51677.2592 -108422.0252 296.9899 -160099.2845 -108065.3631 299.0996 93.2392 121.4429 765647.2132 10.9244 11.6020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 298000 PRESSURE: 298040 -173.75 -342.665 424.225 -311.066 181.682 51.0244 360.664 6.10786 242.219 GPRESSURE: 298040 -188.011 -287.363 402.14 -242.596 199.651 118.88 436.523 48.7681 296.496 PRESSAVG: 298040 -14.0714 9.31927 219.408 55.6323 -7.27264 -10.2341 180.825 -45.2244 -3.14895 GPRESSAVG: 298040 -20.7587 8.71394 223.089 57.4604 -7.17687 -12.225 188.627 -40.8684 3.64955 TIMING: 298040 CPU: 946.415, 0.00356304/step Wall: 946.415, 0.00356304/step, 0.199887 hours remaining, 240.632812 MB of memory in use. ENERGY: 298040 3976.1820 20329.6758 14686.8147 242.5348 -202700.4022 2831.7156 116.2133 0.0000 51950.3490 -108566.9170 298.5594 -160517.2660 -108202.1501 298.4935 83.3835 102.7120 765034.2415 -8.1643 -8.0953 PRESSURE: 298080 -9.14042 -87.2632 246.901 -68.8172 -200.827 198.678 155.07 157.069 232.151 GPRESSURE: 298080 58.2306 -46.0272 231.75 -148.097 -73.8626 170.969 131.511 90.8737 150.002 PRESSAVG: 298080 24.2295 -20.9441 141.249 5.23459 -125.081 76.0757 56.3629 46.031 -83.03 GPRESSAVG: 298080 24.6519 -20.1088 141.835 -4.87206 -121.854 71.4319 52.7808 42.7627 -86.437 TIMING: 298080 CPU: 946.539, 0.00310278/step Wall: 946.539, 0.00310278/step, 0.174031 hours remaining, 240.632812 MB of memory in use. ENERGY: 298080 3936.6135 20405.6555 14592.0264 237.8153 -202850.8003 2921.0868 109.0730 0.0000 52012.5207 -108636.0089 298.9167 -160648.5296 -108278.1449 298.5397 7.3945 44.7900 765034.2374 -61.2938 -61.2129 PRESSURE: 298120 -30.2213 -31.6854 -53.2411 -19.8562 -11.4798 25.1487 -134.654 -18.2734 -131.19 GPRESSURE: 298120 -10.1763 69.7479 -68.8522 26.5775 -85.59 67.5929 -192.214 37.8433 -20.7336 PRESSAVG: 298120 61.9883 -34.2176 106.408 -23.437 -23.0402 74.583 4.65629 24.7147 38.5957 GPRESSAVG: 298120 59.1766 -41.9145 103.859 -18.5066 -24.4953 86.3766 10.8816 22.0547 41.8461 TIMING: 298120 CPU: 946.663, 0.00309679/step Wall: 946.663, 0.00309679/step, 0.173661 hours remaining, 240.632812 MB of memory in use. ENERGY: 298120 4023.9318 20461.1881 14612.5351 223.2614 -202890.1981 2805.3125 110.5659 0.0000 52034.4078 -108618.9956 299.0425 -160653.4033 -108261.6933 299.3663 -57.6305 -38.8333 764616.4950 25.8479 25.5092 PRESSURE: 298160 -54.6011 -25.6705 68.7495 -15.3739 127.61 292.791 34.9008 285.937 -44.7014 GPRESSURE: 298160 11.5001 -224.468 19.1151 -96.7875 176.995 266.203 -11.906 235.311 -62.7393 PRESSAVG: 298160 -110.136 -97.6424 -3.20472 -86.0959 -0.687521 129.265 -62.8219 104.569 10.7307 GPRESSAVG: 298160 -105.266 -102.944 -7.59958 -85.123 -7.43696 131.489 -63.5304 97.1251 11.9397 TIMING: 298160 CPU: 946.787, 0.00311001/step Wall: 946.787, 0.00311001/step, 0.174368 hours remaining, 240.632812 MB of memory in use. ENERGY: 298160 3901.7497 20422.2359 14645.8213 245.7371 -203130.2457 3081.7007 104.1090 0.0000 52086.5724 -108642.3196 299.3422 -160728.8920 -108278.4339 298.6615 9.4359 41.9186 765274.8805 -33.3642 -33.5876 PRESSURE: 298200 -40.3666 -340.905 -174.072 -358.521 -284.242 39.2053 -127.678 33.3721 495.988 GPRESSURE: 298200 -21.4582 -142.001 -215.234 -207.808 -263.454 80.8199 -145.281 4.19513 527.705 PRESSAVG: 298200 60.5767 -110.326 -139.144 -119.733 37.5292 151.555 -126.491 153.539 35.5016 GPRESSAVG: 298200 57.9893 -89.3376 -136.864 -122.138 41.5493 148.133 -127.622 155.338 36.0274 TIMING: 298200 CPU: 946.911, 0.00309928/step Wall: 946.911, 0.00309928/step, 0.173732 hours remaining, 240.632812 MB of memory in use. ENERGY: 298200 4024.6949 20445.5389 14655.1199 250.4581 -203140.4941 3028.4614 114.8103 0.0000 51944.6875 -108676.7231 298.5268 -160621.4106 -108313.0773 298.6337 57.1264 80.9309 766242.5820 44.5359 45.1887 PRESSURE: 298240 153.279 -130.947 -69.8206 -144.525 179.81 -107.193 25.9071 -59.1262 -1.39979 GPRESSURE: 298240 187.312 -153.304 -29.4219 -309.564 276.755 -74.6023 -16.7538 -76.0133 -55.6453 PRESSAVG: 298240 -46.846 -20.9225 -42.3355 -37.9132 18.7817 68.3511 23.9974 97.446 -10.9015 GPRESSAVG: 298240 -45.9892 -26.228 -32.6482 -40.0913 17.1944 64.662 21.0645 104.995 -12.2005 TIMING: 298240 CPU: 947.036, 0.00310643/step Wall: 947.036, 0.00310643/step, 0.174098 hours remaining, 240.632812 MB of memory in use. ENERGY: 298240 3979.4143 20622.0258 14611.8316 252.3875 -202821.0434 2896.4328 113.8920 0.0000 51715.2003 -108629.8591 297.2080 -160345.0594 -108287.1149 298.1960 110.5632 136.1407 765268.1065 -12.9886 -13.6651 PRESSURE: 298280 99.96 39.1794 -141.998 -26.633 -192.162 -287.261 -11.6415 -263.401 -46.2632 GPRESSURE: 298280 50.7475 8.27923 -126.923 -82.6554 -126.245 -256.844 19.7643 -170.732 38.7415 PRESSAVG: 298280 112.219 -68.9321 -100.275 -111.371 -89.8369 -94.1733 17.4253 -69.8025 -66.2471 GPRESSAVG: 298280 112.63 -71.6716 -102.648 -108.543 -91.2651 -93.1611 23.4484 -70.189 -62.4554 TIMING: 298280 CPU: 947.159, 0.00308407/step Wall: 947.159, 0.00308407/step, 0.172811 hours remaining, 240.632812 MB of memory in use. ENERGY: 298280 3925.7433 20550.1428 14704.2486 243.8504 -203141.3461 3047.7245 108.3533 0.0000 51952.8111 -108608.4721 298.5735 -160561.2832 -108246.5242 298.9653 -46.1551 -12.2522 764910.6235 -14.6216 -13.6967 PRESSURE: 298320 286.152 -81.4663 -215.141 -158.093 225.044 -92.9606 -120.743 -113.107 -69.1551 GPRESSURE: 298320 410.252 -171.843 -191.605 -116.559 233.827 -153.264 -132.692 -58.5213 -154.605 PRESSAVG: 298320 -7.03275 -29.7995 -99.2017 -101.583 -50.9346 43.7608 22.3376 46.4203 78.3802 GPRESSAVG: 298320 -8.32902 -44.2214 -98.7459 -91.3713 -44.4305 42.7797 4.36244 41.0263 71.0936 TIMING: 298320 CPU: 947.282, 0.00307902/step Wall: 947.282, 0.00307902/step, 0.172493 hours remaining, 240.632812 MB of memory in use. ENERGY: 298320 3895.4141 20559.5835 14659.8945 244.3993 -203026.4704 2871.3222 107.4160 0.0000 51993.0092 -108695.4316 298.8045 -160688.4408 -108339.9038 299.2846 147.3469 163.1582 764677.2392 6.8043 6.1114 PRESSURE: 298360 -81.499 85.3669 28.1105 10.051 -572.613 -11.5926 41.9297 -48.7997 -369.556 GPRESSURE: 298360 -123.387 63.8915 76.0206 13.0768 -504.397 83.384 53.6583 -0.81451 -320.506 PRESSAVG: 298360 86.9151 82.5821 -78.881 10.6346 -83.7839 -59.0122 -32.6741 -80.8737 -22.1509 GPRESSAVG: 298360 92.2967 98.9017 -86.612 2.99901 -84.8397 -57.0302 -23.5651 -74.6935 -25.4418 TIMING: 298360 CPU: 947.406, 0.00308933/step Wall: 947.406, 0.00308933/step, 0.173037 hours remaining, 240.632812 MB of memory in use. ENERGY: 298360 3954.4738 20488.9806 14696.5494 233.7373 -202956.7369 2776.1748 124.5606 0.0000 52016.0573 -108666.2030 298.9370 -160682.2603 -108307.0667 298.6558 -341.2228 -316.0969 765603.2122 -6.3399 -5.9949 PRESSURE: 298400 -49.2715 173.481 -66.2792 190.549 329.684 -268.59 -49.9444 -302.81 101.621 GPRESSURE: 298400 47.5153 182.982 -188.447 215.523 312.256 -326.618 -41.924 -194.808 74.3988 PRESSAVG: 298400 54.7054 87.9518 -57.2694 58.4282 -5.79907 -0.951596 -52.7573 -49.94 25.2398 GPRESSAVG: 298400 48.6417 78.375 -56.3307 58.8745 0.597449 -7.23881 -48.7833 -39.0326 23.9366 TIMING: 298400 CPU: 947.53, 0.00310924/step Wall: 947.53, 0.00310924/step, 0.174118 hours remaining, 240.632812 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: 298400 3909.8771 20414.3862 14744.7270 252.2912 -203444.5100 3275.0532 116.9461 0.0000 51912.1870 -108819.0423 298.3401 -160731.2293 -108463.1948 298.3720 127.3446 144.7232 763794.0929 24.7154 24.3919 PRESSURE: 298440 70.2176 -8.58952 -150.945 51.8614 -250.722 51.5273 -100.721 27.1189 -321.669 GPRESSURE: 298440 34.6508 -2.01883 -118.81 81.0493 -198.616 60.9216 104.506 -29.8549 -242.843 PRESSAVG: 298440 103.992 -4.80933 -87.0982 39.4878 -111.297 -20.7267 -49.1889 -36.9067 -74.9417 GPRESSAVG: 298440 105.482 6.60263 -85.9556 40.4625 -122.407 -15.66 -47.9554 -64.4578 -65.4092 TIMING: 298440 CPU: 947.654, 0.00310226/step Wall: 947.654, 0.00310226/step, 0.173692 hours remaining, 240.632812 MB of memory in use. ENERGY: 298440 3864.2466 20399.7797 14722.7960 235.2244 -202649.8598 2562.4172 125.5510 0.0000 51900.1654 -108839.6795 298.2710 -160739.8450 -108474.9817 297.9877 -167.3909 -135.6025 765933.8612 -27.4156 -27.4449 PRESSURE: 298480 313.527 31.8428 174.411 109.476 56.7764 101.3 196.889 77.0384 -100.918 GPRESSURE: 298480 287.688 -17.4779 171.696 107.607 40.6522 79.2348 167.304 -4.80336 -14.8324 PRESSAVG: 298480 -11.9743 48.3261 -2.75438 128.075 -47.0439 73.7171 36.1031 39.7994 22.3573 GPRESSAVG: 298480 -14.6193 43.8054 -2.08853 123.312 -41.034 67.9271 32.7174 54.4908 17.7134 TIMING: 298480 CPU: 947.779, 0.00310777/step Wall: 947.779, 0.00310777/step, 0.173966 hours remaining, 240.632812 MB of memory in use. ENERGY: 298480 3938.4938 20355.6393 14743.9125 247.0980 -203038.2326 2959.0365 108.7451 0.0000 51869.7235 -108815.5840 298.0960 -160685.3074 -108460.2084 297.4976 89.7951 104.5027 764384.1103 -12.2203 -12.6466 PRESSURE: 298520 30.0247 -20.6059 -180.249 33.0546 -528.256 332.23 -196.704 351.653 -34.9329 GPRESSURE: 298520 35.4246 81.9784 -196.878 120.322 -399.673 373.688 -27.7973 504.724 -69.4558 PRESSAVG: 298520 64.3002 -14.0486 20.8549 47.2577 -37.1919 117.256 29.5649 116.978 36.8814 GPRESSAVG: 298520 72.5116 -3.35843 17.8431 46.0054 -44.6034 126.171 40.356 117.107 36.5513 TIMING: 298520 CPU: 947.904, 0.00313416/step Wall: 947.904, 0.00313416/step, 0.175408 hours remaining, 240.632812 MB of memory in use. ENERGY: 298520 3938.1654 20310.4494 14744.7073 253.9667 -203216.2782 3180.5277 106.8407 0.0000 51852.9490 -108828.6719 297.9996 -160681.6209 -108474.0138 297.6988 -177.7214 -144.5681 764330.9434 21.3299 21.4865 PRESSURE: 298560 -252.587 -10.4206 -276.368 8.5568 -224.648 52.2514 -319.589 112.29 -34.1496 GPRESSURE: 298560 -211.504 -43.0905 -344.723 7.00067 -234.629 56.1799 -217.223 25.4011 -10.6431 PRESSAVG: 298560 47.3071 -23.1501 32.5031 17.4713 38.9258 62.1064 -9.72595 114.343 -0.622528 GPRESSAVG: 298560 41.2789 -31.453 36.3747 21.8798 46.7268 63.1789 -24.1385 107.53 -1.75224 TIMING: 298560 CPU: 948.028, 0.00309901/step Wall: 948.028, 0.00309901/step, 0.173407 hours remaining, 240.632812 MB of memory in use. ENERGY: 298560 3906.0736 20328.8027 14731.8095 264.3632 -203057.2517 2973.1913 105.1384 0.0000 52018.7052 -108729.1679 298.9522 -160747.8731 -108371.5696 298.0339 -170.4616 -152.2586 764538.4341 28.5368 28.7512 PRESSURE: 298600 -47.6447 -23.0634 -69.1579 -48.5615 45.5234 -92.9256 -51.2208 -35.5684 208.954 GPRESSURE: 298600 23.6521 -4.16649 -174.21 85.2966 100.481 -16.6122 65.5965 -21.6762 181.182 PRESSAVG: 298600 -13.6772 51.6162 -64.7416 43.7947 -191.842 -72.6462 -79.0309 -16.1795 48.017 GPRESSAVG: 298600 -11.1386 59.7958 -64.8036 40.7495 -200.847 -75.2254 -83.3425 -7.2368 53.8702 TIMING: 298600 CPU: 948.152, 0.00309515/step Wall: 948.152, 0.00309515/step, 0.173157 hours remaining, 240.632812 MB of memory in use. ENERGY: 298600 3937.7889 20412.1238 14676.2963 240.6442 -203266.0229 3089.9264 101.0367 0.0000 52146.5826 -108661.6240 299.6871 -160808.2066 -108315.8901 298.2483 68.9443 101.7716 763517.6081 -52.5006 -52.7051 PRESSURE: 298640 284.784 106.171 -312.511 87.5542 148.55 -90.996 -246.049 12.6359 -26.1942 GPRESSURE: 298640 216.059 87.6454 -282.875 36.2561 160.862 -135.347 -142.652 11.609 99.6765 PRESSAVG: 298640 94.8108 116.977 -109.785 100.262 -14.5941 -51.9667 -70.0402 22.343 -15.11 GPRESSAVG: 298640 92.3832 101.816 -113.54 112.34 -4.0986 -53.3217 -61.2789 20.5631 -22.2803 TIMING: 298640 CPU: 948.276, 0.00310702/step Wall: 948.276, 0.00310702/step, 0.173786 hours remaining, 240.632812 MB of memory in use. ENERGY: 298640 3940.4400 20398.7670 14702.5700 241.3937 -203175.7569 3238.3814 112.0255 0.0000 51899.1539 -108643.0254 298.2652 -160542.1793 -108282.9093 298.3775 135.7132 158.8659 765243.8225 21.7022 22.0014 PRESSURE: 298680 47.1603 60.2589 -13.8292 31.7584 248.533 -294.965 48.5366 -184.708 679.294 GPRESSURE: 298680 112.008 120.917 -44.4869 105.269 360.126 -165.866 70.934 -243.356 609.916 PRESSAVG: 298680 -8.93379 28.813 -116.815 -2.29754 13.2244 -149.947 -49.2343 -35.5059 -4.71754 GPRESSAVG: 298680 -7.60544 28.5299 -115.962 -11.0474 4.57737 -147.323 -47.9457 -49.1801 0.938024 TIMING: 298680 CPU: 948.4, 0.00310427/step Wall: 948.4, 0.00310428/step, 0.173598 hours remaining, 240.632812 MB of memory in use. ENERGY: 298680 3910.4941 20397.9713 14745.9467 231.8002 -203565.2669 3413.7264 117.1826 0.0000 52094.4752 -108653.6704 299.3877 -160748.1456 -108285.1381 298.4351 324.9958 360.6835 764917.8373 -0.1423 -0.6967 PRESSURE: 298720 -71.2075 169.862 140.515 125.168 -12.4549 47.4843 121.563 91.2965 267.37 GPRESSURE: 298720 -95.9093 145.944 89.188 163.605 48.8693 -29.6489 116.353 -83.7967 305.324 PRESSAVG: 298720 85.8635 -42.0419 48.3774 -77.4883 17.7587 -183.708 74.0727 -107.498 58.0011 GPRESSAVG: 298720 82.0196 -38.2157 43.6279 -77.4931 22.6425 -178.767 70.0623 -96.6878 56.0426 TIMING: 298720 CPU: 948.523, 0.00308169/step Wall: 948.523, 0.00308169/step, 0.172301 hours remaining, 240.632812 MB of memory in use. ENERGY: 298720 3997.3111 20463.1341 14722.2581 247.3873 -203056.8812 2960.1491 122.2536 0.0000 51909.6819 -108634.7061 298.3257 -160544.3879 -108270.4742 299.0928 61.2358 86.0946 766640.6534 53.8744 53.5682 PRESSURE: 298760 -207.425 -213.196 291.581 -248.63 -138.196 70.9001 230.412 27.1665 -198.342 GPRESSURE: 298760 -93.9851 -303.714 290.548 -97.4047 -124.811 40.54 337.045 80.4457 -254.333 PRESSAVG: 298760 -51.893 73.1957 163.031 31.3183 -71.7353 -52.7059 121.73 -49.8652 44.7819 GPRESSAVG: 298760 -48.5403 68.6252 172.438 34.0385 -77.2972 -60.879 128.228 -54.0506 47.5233 TIMING: 298760 CPU: 948.646, 0.00307199/step Wall: 948.646, 0.00307199/step, 0.171724 hours remaining, 240.632812 MB of memory in use. ENERGY: 298760 3881.6674 20363.4006 14716.8922 235.9476 -202864.4973 2878.0509 115.2261 0.0000 51997.6845 -108675.6280 298.8314 -160673.3125 -108304.4040 298.2743 -181.3212 -157.7097 765848.3408 -26.2821 -26.1047 PRESSURE: 298800 -70.8937 -75.4499 127.112 -82.9796 -367.088 268.467 86.0853 154.327 -36.762 GPRESSURE: 298800 -102.523 -36.6708 112.327 -71.1547 -198.673 266.251 71.1863 30.6999 -82.0522 PRESSAVG: 298800 48.0798 -26.6256 96.8682 -53.7841 81.1585 28.273 48.021 -56.5778 5.71501 GPRESSAVG: 298800 50.9732 -25.1376 91.4242 -56.4635 81.1562 25.6099 41.4544 -51.2084 2.74138 TIMING: 298800 CPU: 948.77, 0.00309739/step Wall: 948.77, 0.00309739/step, 0.17311 hours remaining, 240.632812 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: 298800 3894.8260 20384.2827 14645.5477 254.5047 -203228.0757 3075.3950 113.3438 0.0000 52131.4002 -108728.7757 299.5999 -160860.1758 -108369.9256 298.4613 -158.2480 -127.7495 764695.8136 44.9844 44.9569 PRESSURE: 298840 -50.5895 111.857 122.02 122.194 -590.691 238.991 124.424 160.812 -246.608 GPRESSURE: 298840 -6.50674 40.1524 60.8869 124.84 -517.596 288.768 56.0707 161.11 -285.422 PRESSAVG: 298840 102.676 54.5982 10.7618 56.4822 -136.619 130.746 -12.9393 26.5716 -67.7857 GPRESSAVG: 298840 96.141 61.1824 12.5168 59.3158 -131.486 140.432 -7.63717 30.3351 -66.234 TIMING: 298840 CPU: 948.895, 0.00312283/step Wall: 948.895, 0.00312283/step, 0.174497 hours remaining, 240.632812 MB of memory in use. ENERGY: 298840 3884.4567 20476.9215 14738.7098 261.8975 -203204.4397 2915.4946 118.4944 0.0000 52090.6322 -108717.8330 299.3656 -160808.4653 -108352.7552 298.4404 -295.9628 -269.8416 765466.9162 -33.9097 -33.8596 PRESSURE: 298880 -21.3543 21.1831 21.7687 7.20302 -5.38928 -55.7884 106.496 -113.897 -215.638 GPRESSURE: 298880 -11.1135 -78.7134 35.0767 59.2048 40.2922 -28.2205 104.892 10.0356 -185.53 PRESSAVG: 298880 76.8434 -29.7036 -60.9355 -34.3883 61.6744 101.853 -12.7373 37.7524 16.7126 GPRESSAVG: 298880 83.4096 -42.2535 -57.4198 -39.1011 55.463 98.0213 -20.0045 22.6547 15.9119 TIMING: 298880 CPU: 949.019, 0.00310592/step Wall: 949.019, 0.00310592/step, 0.173517 hours remaining, 240.632812 MB of memory in use. ENERGY: 298880 3970.4398 20328.4857 14728.1553 266.6455 -203240.3081 3170.4320 122.3705 0.0000 51911.0688 -108742.7105 298.3336 -160653.7793 -108376.2927 298.3903 -80.7939 -52.1171 764747.4633 51.7435 51.5948 PRESSURE: 298920 -191.304 -69.3297 -178.804 -65.3903 -428.187 26.7312 -107.467 -15.334 -131.521 GPRESSURE: 298920 -167.876 -26.1814 -161.564 27.1284 -398.885 39.5529 -149.098 37.5942 -122.133 PRESSAVG: 298920 96.8252 1.46925 -98.2504 -0.579129 -15.3399 61.5195 -18.2597 8.6653 -45.5431 GPRESSAVG: 298920 87.7023 16.9237 -100.931 -2.04019 -10.1542 64.7411 -11.9451 14.9614 -42.099 TIMING: 298920 CPU: 949.143, 0.00310194/step Wall: 949.143, 0.00310193/step, 0.17326 hours remaining, 240.632812 MB of memory in use. ENERGY: 298920 3943.0720 20412.9342 14780.9461 251.3366 -202896.4309 2886.0945 117.2470 0.0000 51822.8580 -108681.9424 297.8267 -160504.8004 -108322.2437 298.3573 -250.3371 -229.6315 766979.0613 11.9807 11.8163 PRESSURE: 298960 132.56 54.212 -207.92 24.5715 -75.0724 159.993 -173.775 127.979 76.0082 GPRESSURE: 298960 190.138 -1.28068 -261.97 55.4563 -83.5886 163.584 -96.3119 30.1037 104.875 PRESSAVG: 298960 85.6389 52.1211 -110.18 38.5125 -59.6108 92.6538 -58.4547 62.0788 38.8546 GPRESSAVG: 298960 93.2786 48.4151 -112.19 37.8523 -63.2684 89.1232 -61.4703 64.8089 36.764 TIMING: 298960 CPU: 949.268, 0.00311642/step Wall: 949.268, 0.00311642/step, 0.174035 hours remaining, 240.632812 MB of memory in use. ENERGY: 298960 3950.8123 20178.4749 14706.4334 239.9095 -203600.0714 3517.9909 108.2463 0.0000 52202.7118 -108695.4925 300.0097 -160898.2042 -108328.4692 298.7539 44.4986 70.4749 765160.3828 21.6276 22.2580 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: 299000 157.168 11.4551 73.3746 -5.96025 85.7149 -36.9338 89.7234 -45.3864 -73.1128 GPRESSURE: 299000 166.573 -5.25306 80.133 32.8391 98.7148 1.78836 10.0371 22.9629 -17.0115 PRESSAVG: 299000 163.984 45.9707 -46.9271 22.4727 -161.279 -5.27509 -11.7673 -34.9079 58.1494 GPRESSAVG: 299000 157.745 48.3109 -44.0741 15.2744 -154.976 -12.7466 -12.1329 -37.5602 59.9183 TIMING: 299000 CPU: 949.472, 0.00509025/step Wall: 949.472, 0.00509025/step, 0.284205 hours remaining, 240.632812 MB of memory in use. ENERGY: 299000 3928.8635 20386.0193 14740.1915 239.8137 -203242.7053 3023.5911 111.6706 0.0000 51963.8868 -108848.6687 298.6372 -160812.5555 -108483.6124 298.1960 56.5900 82.7588 765500.5825 20.2849 20.8958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 299000 PRESSURE: 299040 59.9406 -80.3124 -256.12 -145.074 -258.775 -105.293 -310.855 -28.8623 149.839 GPRESSURE: 299040 147.436 -64.7895 -277.083 -235.651 -162.409 -151.413 -348.196 -27.5728 49.7569 PRESSAVG: 299040 82.716 32.1484 -19.3237 -12.0346 -35.2784 -114.732 -41.8672 -84.9569 -0.350383 GPRESSAVG: 299040 88.0403 26.8457 -26.065 6.35372 -35.1658 -113.711 -39.2247 -86.2006 -5.56511 TIMING: 299040 CPU: 949.61, 0.00346925/step Wall: 949.61, 0.00346925/step, 0.193661 hours remaining, 240.632812 MB of memory in use. ENERGY: 299040 3973.0118 20311.3049 14714.2609 243.9662 -203223.9451 3109.8761 118.1467 0.0000 51781.3525 -108972.0261 297.5881 -160753.3785 -108607.4979 297.7104 -16.3318 11.5946 766009.7061 15.6957 15.7698 PRESSURE: 299080 -181.981 -92.958 166.143 -144.393 -362.277 -73.7414 87.5392 75.8903 -127.518 GPRESSURE: 299080 -159.063 41.9584 173.013 -64.6396 -322.341 -80.5913 71.7024 -1.10953 -125.975 PRESSAVG: 299080 101.397 49.8818 20.2099 -8.26998 -0.891114 -237.278 -55.1209 -108.807 -8.31284 GPRESSAVG: 299080 103.786 59.3903 23.3362 -19.051 -0.472313 -237.746 -62.5476 -95.4517 -11.934 TIMING: 299080 CPU: 949.733, 0.00307497/step Wall: 949.733, 0.00307497/step, 0.171618 hours remaining, 240.632812 MB of memory in use. ENERGY: 299080 3919.1472 20238.5659 14772.0997 244.2016 -203137.9094 2915.7629 120.3302 0.0000 51967.4383 -108960.3638 298.6576 -160927.8020 -108586.2378 297.7409 -223.9252 -202.4596 766969.1161 30.7311 30.4598 PRESSURE: 299120 -14.0297 74.1993 -138.197 43.9343 242.904 -4.6539 -165.163 65.6701 -181.818 GPRESSURE: 299120 45.2707 10.9965 -91.8393 -38.3689 262.43 -60.7122 0.0719143 -35.7787 -177.469 PRESSAVG: 299120 -38.2127 50.6925 87.2836 4.2709 -20.7316 -92.6349 23.7411 18.6079 -20.2352 GPRESSAVG: 299120 -39.1593 41.4019 94.5588 2.88027 -22.6431 -91.8427 33.7694 10.3511 -17.2688 TIMING: 299120 CPU: 949.858, 0.0031208/step Wall: 949.858, 0.0031208/step, 0.174141 hours remaining, 240.632812 MB of memory in use. ENERGY: 299120 3946.6786 20442.9937 14704.5409 253.0983 -203190.9597 3031.3682 118.5286 0.0000 51728.8766 -108964.8750 297.2866 -160693.7516 -108611.5283 298.1411 15.6854 43.4108 765451.1136 -26.3932 -26.3571 PRESSURE: 299160 -292.461 -57.9915 -26.5597 -57.2129 -144.424 -41.8313 -13.1663 -63.9308 135.953 GPRESSURE: 299160 -208.559 -15.0146 81.8555 -16.2603 -139.64 -93.5837 -185.765 -7.62902 131.691 PRESSAVG: 299160 26.9153 -23.4063 8.1271 -31.9402 90.0773 11.142 8.84837 35.6244 -64.53 GPRESSAVG: 299160 24.5549 -22.9356 7.29685 -25.5244 90.3325 12.4878 -0.244246 40.5051 -61.8669 TIMING: 299160 CPU: 949.982, 0.00308297/step Wall: 949.982, 0.00308297/step, 0.171995 hours remaining, 240.632812 MB of memory in use. ENERGY: 299160 3879.0310 20319.3858 14693.2983 249.0087 -202840.4313 2983.5904 117.8546 0.0000 51635.2908 -108962.9716 296.7487 -160598.2624 -108600.0811 297.8092 -100.3107 -72.1690 765314.8110 17.4875 17.6735 PRESSURE: 299200 230.289 -47.0364 -8.50276 -13.75 -154.678 401.707 7.61853 323.301 551.211 GPRESSURE: 299200 202.962 -95.6116 -59.0251 -37.1919 -28.0933 432.267 -3.97665 246.489 524.562 PRESSAVG: 299200 29.0988 45.0726 19.9371 65.1411 -97.1705 115.866 30.7046 73.2703 -6.85338 GPRESSAVG: 299200 32.3359 36.49 17.1351 66.7307 -101.087 117.623 21.6409 63.4586 -6.7917 TIMING: 299200 CPU: 950.105, 0.00308842/step Wall: 950.105, 0.00308842/step, 0.172265 hours remaining, 240.632812 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: 299200 3862.1302 20373.2956 14727.9283 234.8854 -203317.0750 3148.0437 124.1859 0.0000 51898.6910 -108947.9149 298.2625 -160846.6059 -108593.2821 297.7871 208.9406 233.1435 764142.8342 -24.9750 -25.1810 PRESSURE: 299240 45.6597 -27.3565 -27.5206 7.82381 144.892 227.395 -7.30629 115.301 -125.805 GPRESSURE: 299240 64.0191 2.02137 18.191 60.6209 135.208 283.467 130.817 81.0816 -51.9754 PRESSAVG: 299240 150.211 -73.3583 64.9308 -38.4589 -86.5898 100.824 78.4155 -2.65039 29.0794 GPRESSAVG: 299240 146.918 -69.803 65.4985 -39.7528 -86.2469 97.6724 92.5397 4.12027 32.6952 TIMING: 299240 CPU: 950.228, 0.0030846/step Wall: 950.228, 0.0030846/step, 0.172018 hours remaining, 240.632812 MB of memory in use. ENERGY: 299240 3884.8594 20369.3170 14733.6862 251.3211 -203079.8985 3046.7239 121.4782 0.0000 51774.4660 -108898.0466 297.5486 -160672.5126 -108533.6997 298.0559 21.5824 49.0839 764518.9578 30.9001 31.1220 PRESSURE: 299280 -200.327 -0.741564 -211.63 14.1842 -133.024 255.9 -178.192 132.668 -489.336 GPRESSURE: 299280 -174.53 -25.2697 -261.476 13.2322 -26.2998 277.915 -277.564 102.06 -538.176 PRESSAVG: 299280 33.8115 21.8841 -27.6768 49.4575 -81.0642 235.524 1.88299 103.994 -67.5116 GPRESSAVG: 299280 28.7677 28.1591 -22.9667 46.7587 -73.2023 244.462 -5.89361 104.103 -70.7811 TIMING: 299280 CPU: 950.352, 0.00309862/step Wall: 950.352, 0.00309861/step, 0.172765 hours remaining, 240.632812 MB of memory in use. ENERGY: 299280 3965.8255 20349.5672 14686.9755 250.9369 -203275.8183 2975.5219 116.8592 0.0000 52012.5640 -108917.5680 298.9169 -160930.1320 -108542.0577 297.9554 -274.2290 -246.3353 763987.5615 -38.2547 -38.4052 PRESSURE: 299320 111.649 16.5743 12.1928 29.9186 -165.141 133.519 38.5762 125.916 -417.223 GPRESSURE: 299320 112.722 44.1793 31.506 -41.6747 -150.736 50.7063 -67.2196 90.8186 -339.822 PRESSAVG: 299320 39.4968 -71.17 40.7467 -55.1196 -10.2406 76.0059 78.3566 2.75943 -6.45458 GPRESSAVG: 299320 42.821 -68.2385 34.1213 -55.954 -11.7045 65.1095 80.3648 -2.81808 -9.20877 TIMING: 299320 CPU: 950.477, 0.00311573/step Wall: 950.477, 0.00311573/step, 0.173685 hours remaining, 240.632812 MB of memory in use. ENERGY: 299320 3979.3906 20434.3356 14673.3012 247.8512 -203250.9219 3004.4272 112.1460 0.0000 51900.1874 -108899.2827 298.2711 -160799.4700 -108532.3790 298.6272 -156.9051 -125.9454 764383.5408 7.6005 7.3026 PRESSURE: 299360 -104.311 -184.715 174.225 -167.077 -199.375 -8.95823 179.593 35.5092 79.2606 GPRESSURE: 299360 -34.099 -166.272 197.44 -178.992 -160.199 -64.0853 125.281 25.657 41.8686 PRESSAVG: 299360 -56.8843 -29.2918 45.0719 -18.1728 -9.50409 -47.2702 57.2519 -26.9232 -55.245 GPRESSAVG: 299360 -49.6967 -33.4164 50.9394 -17.8188 -17.4527 -43.7187 55.6896 -20.9504 -53.62 TIMING: 299360 CPU: 950.601, 0.00310783/step Wall: 950.601, 0.00310783/step, 0.17321 hours remaining, 240.632812 MB of memory in use. ENERGY: 299360 3930.8787 20258.1363 14716.5839 254.8132 -203001.7143 2817.3325 111.3625 0.0000 52005.6053 -108907.0019 298.8769 -160912.6072 -108543.6932 298.1258 -74.8086 -50.8099 764591.2830 -40.5445 -40.2565 PRESSURE: 299400 -30.4515 187.752 -96.6074 203.788 302.015 -247.058 -138.009 -139.39 201.184 GPRESSURE: 299400 -1.9829 114.536 6.58012 107.535 316.526 -297.075 -59.6591 -154.22 235.97 PRESSAVG: 299400 1.5975 -25.0767 19.1202 -12.0351 -28.8282 -113.146 2.27715 -39.1634 35.8586 GPRESSAVG: 299400 -4.85044 -34.5339 6.92106 -10.7074 -23.7219 -112.553 10.9422 -39.9392 36.8755 TIMING: 299400 CPU: 950.726, 0.00312611/step Wall: 950.726, 0.00312611/step, 0.174194 hours remaining, 240.632812 MB of memory in use. ENERGY: 299400 3898.2513 20497.2656 14659.0884 237.2367 -203350.0385 2945.4308 120.8801 0.0000 52062.7980 -108929.0875 299.2056 -160991.8856 -108575.2163 298.5306 157.5826 183.5041 764481.5681 2.8760 2.7677 PRESSURE: 299440 -50.6747 -86.4747 -64.1459 -130.024 -154.014 -67.8255 -114.066 20.6129 -250.029 GPRESSURE: 299440 -68.1625 -94.5113 -173.459 -113.165 -101.849 -76.1258 -141.571 1.96067 -221.268 PRESSAVG: 299440 -72.4292 3.09561 -82.6999 -10.2244 35.5967 -37.8026 -136.984 60.406 -72.0698 GPRESSAVG: 299440 -70.3626 6.42853 -78.2586 -5.18889 32.8374 -35.5907 -147.488 51.0248 -71.1784 TIMING: 299440 CPU: 950.851, 0.00310273/step Wall: 950.851, 0.00310274/step, 0.172857 hours remaining, 240.632812 MB of memory in use. ENERGY: 299440 3981.1215 20144.4179 14673.1335 241.8555 -203272.3151 3066.8639 120.5609 0.0000 52011.7881 -109032.5737 298.9125 -161044.3619 -108663.0073 298.3747 -151.5726 -130.4264 765101.4042 -36.3007 -36.2345 PRESSURE: 299480 -188.953 172.275 230.601 137.964 217.838 3.95657 223.605 45.0811 -86.1817 GPRESSURE: 299480 -146.135 174.647 194.788 156.417 147.884 -59.551 198.428 95.842 -15.0698 PRESSAVG: 299480 59.348 105.737 19.0779 57.3189 -4.34957 -62.2204 -0.162642 17.7902 4.37312 GPRESSAVG: 299480 59.2679 106.896 16.2724 46.7748 -0.650846 -57.2473 10.5529 17.5249 -1.09585 TIMING: 299480 CPU: 950.974, 0.00309531/step Wall: 950.974, 0.00309531/step, 0.172409 hours remaining, 240.632812 MB of memory in use. ENERGY: 299480 3957.9172 20450.1664 14716.5444 252.7337 -203362.6332 3042.1920 121.7941 0.0000 51854.2277 -108967.0578 298.0070 -160821.2856 -108622.5770 298.3765 -19.0987 -4.4401 765521.6808 19.7905 19.1737 PRESSURE: 299520 -558.631 79.481 -61.8824 26.4376 -74.6035 82.8189 -60.6099 62.3017 166.969 GPRESSURE: 299520 -522.791 56.3742 -61.6698 92.3844 -61.1442 -27.464 -31.7916 85.9578 213.28 PRESSAVG: 299520 -44.9448 100.567 67.995 62.5451 50.9413 -35.9428 63.6091 -30.9941 84.1461 GPRESSAVG: 299520 -51.8429 109.383 70.3992 67.9154 51.3411 -49.1274 61.3685 -14.5165 92.1829 TIMING: 299520 CPU: 951.1, 0.00313316/step Wall: 951.1, 0.00313316/step, 0.174482 hours remaining, 240.632812 MB of memory in use. ENERGY: 299520 3920.1311 20460.8994 14696.5941 227.3788 -203462.2997 3189.4091 120.9239 0.0000 51942.2580 -108904.7052 298.5129 -160846.9633 -108543.3417 298.0753 -155.4218 -123.5517 764693.7510 30.0475 30.5604 PRESSURE: 299560 145.697 94.8309 90.5665 67.2366 -309.553 32.1825 108.903 -20.1473 -174.479 GPRESSURE: 299560 176.758 13.5051 67.0073 -40.9333 -248.839 66.2795 159.068 -133.177 -205.388 PRESSAVG: 299560 15.3973 67.5978 25.0358 18.0414 -18.6113 28.7291 36.8658 -3.13601 46.4738 GPRESSAVG: 299560 21.4182 58.7115 17.4872 18.5504 -20.9568 35.0113 38.1811 -14.2501 41.2134 TIMING: 299560 CPU: 951.224, 0.00309766/step Wall: 951.224, 0.00309766/step, 0.172471 hours remaining, 240.632812 MB of memory in use. ENERGY: 299560 3911.4712 20360.9880 14738.7469 256.0110 -203083.6829 2971.0611 114.6070 0.0000 51784.3396 -108946.4582 297.6053 -160730.7978 -108587.5434 298.3163 -112.7785 -92.4897 765430.6672 14.4199 13.8916 PRESSURE: 299600 -139.465 -65.8655 -142.245 -95.3192 -450.678 220.643 -107.277 189.918 -8.77327 GPRESSURE: 299600 -74.8101 11.1478 -28.8034 -34.3632 -442.151 282.277 -159.472 92.4607 4.76622 PRESSAVG: 299600 64.3223 39.4679 -108.578 18.1482 -91.1539 -0.472428 -84.7999 -43.8253 -37.8844 GPRESSAVG: 299600 65.0986 39.4943 -101.789 21.4751 -94.37 1.42275 -80.7518 -49.6308 -33.3379 TIMING: 299600 CPU: 951.348, 0.00310479/step Wall: 951.348, 0.0031048/step, 0.172834 hours remaining, 240.632812 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 3967.5020 20390.8431 14740.0731 231.6658 -203238.0680 3003.9127 113.5525 0.0000 51802.1895 -108988.3293 297.7079 -160790.5188 -108633.2139 297.7545 -199.6390 -170.7317 766121.0440 -21.5720 -20.8698 PRESSURE: 299640 20.2034 246.659 -6.39899 215.412 -369.602 151.782 21.9143 167.329 -439.911 GPRESSURE: 299640 69.5557 184.737 -84.3462 104.071 -350.031 146.81 110.484 164.247 -456.629 PRESSAVG: 299640 73.6126 86.0502 -148.75 61.5765 -2.81498 77.0901 -110.069 65.4398 -2.15014 GPRESSAVG: 299640 65.802 87.6062 -147.231 52.7899 0.0155852 78.8928 -112.154 75.3341 1.67479 TIMING: 299640 CPU: 951.473, 0.00313653/step Wall: 951.473, 0.00313653/step, 0.174565 hours remaining, 240.632812 MB of memory in use. ENERGY: 299640 3942.1848 20480.3957 14669.6250 255.5458 -202991.7205 2759.0327 111.7118 0.0000 51797.9974 -108975.2272 297.6838 -160773.2247 -108622.1983 298.3289 -263.1034 -245.7016 765780.3338 22.8825 22.4975 PRESSURE: 299680 -32.4012 -61.6421 -211.114 -125.189 101.086 96.1758 -197.448 153.994 -397.4 GPRESSURE: 299680 31.8431 -124.85 -184.269 -203.515 73.2139 158.226 -135.62 70.3791 -341.408 PRESSAVG: 299680 95.9216 81.8992 -39.0624 33.3982 -90.9097 81.8415 -16.7214 116.39 -14.3226 GPRESSAVG: 299680 107.007 81.3513 -40.4907 42.8563 -96.2158 75.3577 -25.552 122.815 -20.2263 TIMING: 299680 CPU: 951.598, 0.00311079/step Wall: 951.598, 0.00311079/step, 0.173098 hours remaining, 240.632812 MB of memory in use. ENERGY: 299680 3972.8191 20544.6425 14665.5396 250.0338 -203057.3385 2814.0686 109.3367 0.0000 51728.8395 -108972.0587 297.2864 -160700.8982 -108615.0297 298.2720 -109.5719 -78.7838 765232.2495 -3.1036 -3.1450 PRESSURE: 299720 -11.1805 -80.2321 46.8236 -155.732 -69.624 1.22585 6.88226 97.8601 309.653 GPRESSURE: 299720 10.9996 20.3259 31.1892 -86.9005 -4.62193 -2.42549 -61.5689 137.507 294.935 PRESSAVG: 299720 -93.4762 -6.48413 -14.3302 -78.3246 128.781 4.77054 -23.2891 84.1145 -32.2678 GPRESSAVG: 299720 -100.007 -7.42872 -23.9257 -85.6722 136.773 9.79928 -15.2108 74.6356 -32.7911 TIMING: 299720 CPU: 951.722, 0.00310692/step Wall: 951.722, 0.00310692/step, 0.172848 hours remaining, 240.632812 MB of memory in use. ENERGY: 299720 3969.5753 20405.4337 14718.0127 238.4920 -203121.3967 3092.3557 113.8296 0.0000 51490.3684 -109093.3293 295.9159 -160583.6977 -108742.0633 297.7466 76.2827 100.4375 765256.6705 1.0124 1.3251 PRESSURE: 299760 80.2464 339.508 -145.816 211.678 331.788 -89.0925 -140.994 -80.208 212.777 GPRESSURE: 299760 195.551 310.404 -95.7929 157.038 336.199 -85.0262 -126.516 -90.3245 174.512 PRESSAVG: 299760 -32.6739 36.7571 -11.6017 -56.3216 59.1625 -29.3649 -45.1234 26.7218 57.3044 GPRESSAVG: 299760 -34.4102 37.5965 -4.44684 -52.911 54.2339 -28.7226 -39.3433 25.4982 61.499 TIMING: 299760 CPU: 951.846, 0.00310489/step Wall: 951.846, 0.00310489/step, 0.172701 hours remaining, 240.632812 MB of memory in use. ENERGY: 299760 3917.6532 20315.0843 14666.6113 254.7054 -203374.2360 3190.4384 114.6111 0.0000 51741.9785 -109173.1540 297.3619 -160915.1324 -108813.8585 297.6921 208.2703 235.4208 764726.8360 27.9310 27.1075 PRESSURE: 299800 119.48 -22.58 -65.6341 -157.316 115.773 198.848 -49.4621 93.9758 147.467 GPRESSURE: 299800 75.146 21.232 -109.316 -207.247 236.707 182.508 -55.4107 202.935 152.231 PRESSAVG: 299800 -142.202 25.4092 -65.9559 -110.541 112.034 95.2288 -36.4313 43.9661 28.0413 GPRESSAVG: 299800 -145.577 37.0341 -65.9063 -124.026 120.952 92.6442 -49.7339 46.8782 23.9169 TIMING: 299800 CPU: 951.97, 0.00309555/step Wall: 951.97, 0.00309556/step, 0.172147 hours remaining, 240.632812 MB of memory in use. ENERGY: 299800 3894.3455 20495.9452 14684.5238 244.3480 -203482.4823 3252.1425 112.7777 0.0000 51680.1835 -109118.2161 297.0067 -160798.3997 -108764.9456 297.1925 127.5733 154.6947 764842.0379 -0.7089 -0.2363 PRESSURE: 299840 141.866 116.183 201.09 27.6087 24.0033 328.675 170.405 158.186 255.534 GPRESSURE: 299840 314.039 93.6469 141.127 -3.27817 -37.5132 315.638 92.776 237.566 223.555 PRESSAVG: 299840 -89.9802 58.6694 -1.32761 -59.8007 25.0494 120.295 -12.3802 -23.2344 -16.6574 GPRESSAVG: 299840 -80.9497 44.8308 0.650062 -50.4498 18.1988 119.578 -5.21528 -24.4793 -18.361 TIMING: 299840 CPU: 952.093, 0.00307874/step Wall: 952.093, 0.00307874/step, 0.171178 hours remaining, 240.632812 MB of memory in use. ENERGY: 299840 3938.5344 20284.3105 14677.2103 244.1460 -203487.0367 3280.2084 117.0131 0.0000 51907.5144 -109038.0995 298.3132 -160945.6139 -108684.5731 297.5923 140.4676 166.6937 764696.6624 -27.1961 -27.0373 PRESSURE: 299880 177.444 64.0165 188.003 86.519 -247.694 215.415 135.171 106.85 577.404 GPRESSURE: 299880 109.408 -55.5561 169.295 79.8429 -36.9997 207.254 116.94 150.614 512.814 PRESSAVG: 299880 32.2171 59.6851 -42.2955 24.6435 -27.4842 234.812 -92.6488 89.4959 28.5086 GPRESSAVG: 299880 30.3872 68.2498 -42.4255 22.4485 -24.75 239.997 -86.8457 83.8837 28.8541 TIMING: 299880 CPU: 952.217, 0.00308775/step Wall: 952.217, 0.00308775/step, 0.171644 hours remaining, 240.632812 MB of memory in use. ENERGY: 299880 3948.4532 20381.6875 14724.0859 249.1669 -203454.2066 3242.5793 112.4422 0.0000 51805.1701 -108990.6215 297.7250 -160795.7917 -108638.1902 297.5909 169.0513 195.0741 763871.7720 11.0805 11.4971 PRESSURE: 299920 -39.2069 -132.103 -4.49773 -50.9431 -9.05963 -6.76812 -31.8668 -9.46054 -540.46 GPRESSURE: 299920 -18.5038 -54.6241 6.69202 -33.8835 22.5012 -48.2417 -1.69232 -17.7712 -509.482 PRESSAVG: 299920 38.268 -60.1882 -19.7997 1.37661 83.7327 33.2595 -50.6724 -19.5478 -66.4906 GPRESSAVG: 299920 32.8814 -70.3777 -22.4185 4.19909 82.6313 26.9498 -55.4642 -12.6764 -59.6618 TIMING: 299920 CPU: 952.341, 0.00310912/step Wall: 952.341, 0.00310912/step, 0.172798 hours remaining, 240.632812 MB of memory in use. ENERGY: 299920 3978.7941 20412.8274 14653.8475 238.0701 -203295.4332 2853.3231 112.0823 0.0000 52006.4129 -109040.0758 298.8816 -161046.4887 -108681.8692 297.9272 -196.2421 -168.4948 765022.7096 18.5034 18.6170 PRESSURE: 299960 178.02 -315.045 31.9148 -219.446 232.494 175.595 18.7684 206.968 -47.1087 GPRESSURE: 299960 140.02 -355.826 -60.2566 -188.454 258.349 148.098 -68.5543 176.688 37.0419 PRESSAVG: 299960 31.9589 -176.692 -85.1275 -86.2641 37.15 130.045 -109.788 139.895 -45.4695 GPRESSAVG: 299960 38.9634 -174.448 -84.1712 -77.9141 31.7312 131.149 -120.655 129.138 -46.5436 TIMING: 299960 CPU: 952.465, 0.00309254/step Wall: 952.465, 0.00309254/step, 0.171842 hours remaining, 240.632812 MB of memory in use. ENERGY: 299960 3990.9160 20345.7636 14687.3958 250.3078 -203326.2703 3165.9886 113.6802 0.0000 51716.5079 -109055.7106 297.2155 -160772.2185 -108690.3560 297.8237 121.1350 145.1372 764498.4470 7.8798 8.0503 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: 300000 246.268 -162.888 129.996 -74.2433 -5.91439 -107.82 107.395 -78.2593 -17.1701 GPRESSURE: 300000 304.752 -182.914 168.228 -78.2806 -6.7708 -48.011 95.3323 -62.6039 -8.50615 PRESSAVG: 300000 -105.033 -1.81021 2.05358 94.3129 -25.4614 -16.5055 -25.6829 7.19284 86.1418 GPRESSAVG: 300000 -107.171 -4.78548 6.44185 83.1227 -20.6996 -11.8007 -21.3126 14.4233 84.0555 TIMING: 300000 CPU: 952.658, 0.00482235/step Wall: 952.658, 0.00482234/step, 0.267908 hours remaining, 240.632812 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 3962.9974 20467.2761 14714.0029 228.8389 -203334.6521 3051.3552 109.9840 0.0000 51831.8820 -108968.3157 297.8785 -160800.1976 -108614.4403 298.2244 74.3944 96.4918 764963.9821 -14.7841 -14.6051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 PRESSURE: 300040 -21.6023 78.76 -14.7726 60.3296 -26.154 -116.1 -31.9465 -84.2915 188.039 GPRESSURE: 300040 26.4214 147.395 0.856778 22.0476 17.3782 -87.5313 29.0405 -63.0302 187.492 PRESSAVG: 300040 -11.6406 -27.5319 7.60786 9.68816 62.0669 -64.3889 0.109772 -14.7591 25.1194 GPRESSAVG: 300040 -11.4822 -23.1338 7.37301 13.9507 64.9424 -73.9659 0.588874 -13.4952 23.8322 TIMING: 300040 CPU: 952.796, 0.00346869/step Wall: 952.796, 0.0034687/step, 0.192667 hours remaining, 240.632812 MB of memory in use. ENERGY: 300040 3907.0865 20416.5180 14691.7899 241.0501 -203243.6751 3123.1531 121.9299 0.0000 51888.6131 -108853.5345 298.2046 -160742.1476 -108483.8539 298.1513 46.7609 77.0972 763411.0978 25.1819 25.7641 PRESSURE: 300080 -124.661 -14.8713 177.574 -92.8487 -99.6772 -197.789 98.9315 -228.838 -44.1176 GPRESSURE: 300080 -101.353 24.0931 203.835 -238.807 -80.1875 -173.904 -100.599 -196.558 -24.9993 PRESSAVG: 300080 -11.2079 -4.14749 10.6592 -58.8599 57.2679 -131.647 -40.1066 -130.74 -28.748 GPRESSAVG: 300080 -10.6646 1.49098 7.90381 -65.99 53.9629 -123.414 -43.1027 -130.533 -26.5936 TIMING: 300080 CPU: 952.921, 0.00310536/step Wall: 952.921, 0.00310536/step, 0.172451 hours remaining, 240.632812 MB of memory in use. ENERGY: 300080 4024.2180 20338.4238 14651.2981 248.9030 -203161.8710 2972.5078 119.2834 0.0000 51832.5169 -108974.7200 297.8822 -160807.2368 -108618.1673 298.0363 -89.4852 -68.8467 765112.6002 5.7707 5.5682 PRESSURE: 300120 -145.696 -10.9872 177.309 -136.796 -225.271 174.449 104.545 104.242 371.806 GPRESSURE: 300120 -91.9897 -53.4876 253.469 -130.791 -196.103 68.7431 97.7969 199.67 382.914 PRESSAVG: 300120 -64.4426 9.42911 118.599 -96.9127 -60.7405 -65.8149 37.7871 -123.266 17.1311 GPRESSAVG: 300120 -63.3905 3.9641 125.469 -91.9307 -60.3521 -71.597 36.9311 -116.076 16.5241 TIMING: 300120 CPU: 953.045, 0.00310618/step Wall: 953.045, 0.00310618/step, 0.172462 hours remaining, 240.632812 MB of memory in use. ENERGY: 300120 4007.1423 20348.2271 14756.9844 233.2814 -203187.9962 3089.6552 109.8887 0.0000 51689.9802 -108952.8369 297.0630 -160642.8171 -108592.6109 297.8602 0.2796 31.6071 765580.6664 -36.0174 -35.7395 PRESSURE: 300160 18.2319 25.8164 265.118 -85.7575 -102.033 40.7651 214.398 -45.3356 62.2106 GPRESSURE: 300160 -3.50012 8.51896 236.485 29.5495 -78.3928 107.334 142.616 -43.088 115.394 PRESSAVG: 300160 28.5728 81.5003 29.4995 -46.3707 -6.50007 87.6666 -34.834 13.6784 51.1029 GPRESSAVG: 300160 25.2548 77.579 26.9032 -47.9951 -2.40691 88.9663 -35.4804 3.76073 50.3987 TIMING: 300160 CPU: 953.169, 0.00309946/step Wall: 953.169, 0.00309946/step, 0.172054 hours remaining, 240.632812 MB of memory in use. ENERGY: 300160 3934.5276 20423.0743 14691.9005 246.4642 -203158.6235 3150.6519 117.9302 0.0000 51652.8802 -108941.1946 296.8498 -160594.0748 -108592.5920 297.8965 -7.1969 11.1672 766255.2090 24.3919 24.4155 PRESSURE: 300200 124.851 126.753 -3.79779 137.943 91.0419 -55.122 -59.1428 -95.1576 72.9694 GPRESSURE: 300200 135.516 169.656 -22.4055 128.489 132.384 -25.5158 -12.9748 -98.2487 105.446 PRESSAVG: 300200 -0.982091 95.349 65.4564 47.0347 -91.5055 41.5727 13.2524 -30.0227 0.776071 GPRESSAVG: 300200 0.581802 102.216 60.21 45.8797 -96.5762 44.439 20.7816 -23.7396 4.62585 TIMING: 300200 CPU: 953.292, 0.00308636/step Wall: 953.292, 0.00308636/step, 0.171293 hours remaining, 240.632812 MB of memory in use. ENERGY: 300200 3965.8006 20530.5389 14727.0806 243.8387 -203473.7398 3315.6584 116.2593 0.0000 51603.8516 -108970.7117 296.5680 -160574.5633 -108612.1743 297.6028 96.2875 124.4488 765049.2175 -30.5705 -30.4562 PRESSURE: 300240 274.848 7.95876 154.718 123.584 222.228 68.3885 134.77 112.789 -98.0801 GPRESSURE: 300240 316.866 7.13067 124.984 78.2449 241.338 -32.2985 181.941 205.221 -103.064 PRESSAVG: 300240 4.07827 -45.1578 127.075 14.9195 77.1182 -9.93797 85.8064 -1.05643 -12.5592 GPRESSAVG: 300240 4.39497 -36.2361 127.309 23.5029 78.2729 -11.6864 83.9159 -5.84892 -15.5577 TIMING: 300240 CPU: 953.416, 0.00309802/step Wall: 953.416, 0.00309802/step, 0.171905 hours remaining, 240.632812 MB of memory in use. ENERGY: 300240 3885.8029 20368.9529 14714.5001 240.2665 -203527.9161 3238.3352 102.6486 0.0000 52031.2867 -108946.1232 299.0245 -160977.4099 -108583.6711 298.0248 132.9986 151.7133 765332.0851 22.8791 22.3701 PRESSURE: 300280 -261.217 -64.5283 -44.9061 78.8406 -376.626 -229.582 2.20619 -241.169 -159.991 GPRESSURE: 300280 -276.041 -143.785 -78.8503 112.844 -265.06 -299.394 208.979 -78.0167 -163.766 PRESSAVG: 300280 49.7004 -1.16667 42.5058 139.347 -194.667 -166.47 55.073 -146.092 23.4877 GPRESSAVG: 300280 51.7102 -5.94131 45.8785 129.009 -192.036 -166.079 47.6917 -139.809 19.5217 TIMING: 300280 CPU: 953.54, 0.00309944/step Wall: 953.54, 0.00309944/step, 0.17195 hours remaining, 240.632812 MB of memory in use. ENERGY: 300280 4023.2368 20320.0202 14724.1496 240.4777 -203027.9531 2954.9650 101.7086 0.0000 51779.9708 -108883.4244 297.5802 -160663.3952 -108520.8421 298.1599 -265.9448 -234.9555 766230.4639 -40.4930 -40.2679 LDB: ============= START OF LOAD BALANCING ============== 966.735 LDB: ============== END OF LOAD BALANCING =============== 966.735 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 966.737 PRESSURE: 300320 -73.2756 67.0908 4.93534 196.004 -302.787 -39.6988 82.5011 -133.76 -158.492 GPRESSURE: 300320 -64.6637 68.7802 -28.4407 181.81 -260.793 -11.7735 -49.2434 -89.9109 -139.335 PRESSAVG: 300320 88.2217 -90.1759 -64.7258 53.1689 -70.3604 -5.34911 10.0676 -52.892 24.9996 GPRESSAVG: 300320 84.7501 -101.198 -66.8376 56.458 -70.1204 -3.92179 -0.801642 -53.0478 28.422 TIMING: 300320 CPU: 953.666, 0.00313842/step Wall: 953.666, 0.00313842/step, 0.174078 hours remaining, 238.265625 MB of memory in use. ENERGY: 300320 3977.8667 20293.7751 14690.4853 252.1540 -203115.6526 3064.7715 118.2603 0.0000 51924.2764 -108794.0633 298.4095 -160718.3397 -108437.1322 298.1700 -178.1848 -154.9307 764812.4120 14.2870 14.3506 PRESSURE: 300360 -278.074 -227.359 -413.342 -154.884 -381.557 175.439 -355.773 74.3416 15.22 GPRESSURE: 300360 -205.476 -55.6536 -303.701 -147.795 -367.549 247.792 -209.516 27.113 7.98329 PRESSAVG: 300360 82.2589 -18.8343 -26.3522 81.2272 -69.5154 25.3784 37.4034 -76.1533 -20.4711 GPRESSAVG: 300360 88.0365 -4.98478 -25.4179 84.4793 -73.433 26.3034 55.8618 -76.8271 -21.9857 TIMING: 300360 CPU: 953.79, 0.00310609/step Wall: 953.79, 0.00310609/step, 0.17225 hours remaining, 238.265625 MB of memory in use. ENERGY: 300360 3946.7561 20372.3963 14662.1589 256.9455 -203070.6696 2919.7527 117.3946 0.0000 52072.1586 -108723.1069 299.2594 -160795.2655 -108363.6723 299.0734 -214.8038 -188.3474 766031.9288 -2.5759 -2.4607 LDB: ============= START OF LOAD BALANCING ============== 967.047 LDB: Largest compute 7017 load 0.030327 is 15.5% of average load 0.195905 LDB: Average compute 0.004388 is 2.2% of average load 0.195905 LDB: TIME 967.051 LOAD: AVG 0.195905 MAX 0.214059 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.266 MB LDB: TIME 967.051 LOAD: AVG 0.195905 MAX 0.214059 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.266 MB LDB: TIME 967.051 LOAD: AVG 0.195905 MAX 0.214059 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.266 MB LDB: ============== END OF LOAD BALANCING =============== 967.054 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 967.059 PRESSURE: 300400 -179.168 -103.59 32.7829 -71.8407 -17.7592 -37.4974 56.6447 -59.6903 -557.391 GPRESSURE: 300400 -216.941 -157.506 -41.1764 -89.274 40.6893 -94.8618 38.0936 -23.4671 -504.387 PRESSAVG: 300400 22.5218 -38.018 73.3588 15.3458 -3.64311 2.23483 115.468 -66.1624 -5.00546 GPRESSAVG: 300400 17.8676 -42.3541 74.925 8.17619 -1.55976 -4.41273 101.451 -76.2055 -2.00642 TIMING: 300400 CPU: 953.926, 0.00339269/step Wall: 953.926, 0.00339269/step, 0.188106 hours remaining, 237.882812 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: 300400 3969.2694 20461.1398 14679.4353 245.9679 -203135.0956 2879.9194 120.2179 0.0000 52088.6490 -108690.4967 299.3542 -160779.1458 -108330.6143 298.9766 -251.4394 -226.8794 765373.0986 4.6244 4.7672 PRESSURE: 300440 5.88 -252.232 139.576 -256.169 -68.5321 107.298 111.912 169.804 -243.023 GPRESSURE: 300440 23.5322 -234.722 124.25 -117.93 -39.0902 -22.415 229.318 301.241 -210.194 PRESSAVG: 300440 23.7251 -50.0711 -61.7185 -36.0669 -47.77 22.4428 -59.2607 36.459 44.0115 GPRESSAVG: 300440 27.165 -48.8314 -65.0497 -35.1779 -46.674 29.3927 -44.9463 49.6142 38.8054 TIMING: 300440 CPU: 954.049, 0.00309608/step Wall: 954.049, 0.00309608/step, 0.171626 hours remaining, 238.140625 MB of memory in use. ENERGY: 300440 3914.0380 20502.1181 14674.2005 252.0227 -202971.2347 3039.7746 119.3647 0.0000 51835.6312 -108634.0849 297.9001 -160469.7160 -108270.1101 298.8458 -101.8916 -75.2508 765486.8062 6.6555 6.4321 PRESSURE: 300480 343.148 -59.8016 226.967 -121.686 -13.1076 -107.738 113.038 26.3586 334.629 GPRESSURE: 300480 342.713 14.3024 192.768 -171.817 10.6332 -172.935 17.5378 3.0183 370.599 PRESSAVG: 300480 29.4418 -93.0467 192.232 -134.519 -31.7914 -41.3995 124.453 58.1851 -78.9823 GPRESSAVG: 300480 24.2477 -97.554 192.796 -130.381 -36.5958 -42.3501 115.247 50.1778 -68.1642 TIMING: 300480 CPU: 954.174, 0.00310422/step Wall: 954.174, 0.00310422/step, 0.172043 hours remaining, 238.195312 MB of memory in use. ENERGY: 300480 4008.6817 20388.9758 14707.3502 229.2790 -203384.6111 3100.4694 115.3191 0.0000 52158.9064 -108675.6295 299.7580 -160834.5359 -108320.7726 298.5815 221.5564 241.3151 764464.5176 -27.1106 -26.8374 PRESSURE: 300520 -101.026 -94.4697 30.6741 -154.573 4.32844 -25.0817 -81.3444 127.216 246.746 GPRESSURE: 300520 -46.8316 69.4326 88.7406 -210.427 35.7322 -66.3823 -162.323 126.309 243.666 PRESSAVG: 300520 -37.4955 -46.8126 75.3536 -108.573 7.34904 -171.974 -38.4016 -19.322 71.7753 GPRESSAVG: 300520 -36.6365 -37.5443 72.4177 -114.392 9.05308 -169.615 -36.5869 -20.9087 70.214 TIMING: 300520 CPU: 954.298, 0.00310359/step Wall: 954.298, 0.00310359/step, 0.171973 hours remaining, 238.398438 MB of memory in use. ENERGY: 300520 3960.9802 20459.1162 14689.5553 255.3554 -203282.3462 3092.8714 109.7544 0.0000 51986.4534 -108728.2600 298.7669 -160714.7134 -108373.6960 298.7171 50.0163 77.5221 764593.0242 13.8763 14.2102 PRESSURE: 300560 247.494 9.283 275.447 -45.6023 37.6065 99.7485 165.555 204.919 -617.019 GPRESSURE: 300560 312.636 -27.8303 240.049 20.6271 -37.1056 121.038 46.2182 228.472 -558.005 PRESSAVG: 300560 182.31 -10.8617 138.763 -70.9623 -128.491 -177.503 16.1347 -36.0844 -17.0698 GPRESSAVG: 300560 185.64 -18.4733 144.239 -55.2397 -130.482 -178.207 11.5177 -35.6348 -18.0888 TIMING: 300560 CPU: 954.422, 0.00310728/step Wall: 954.422, 0.00310728/step, 0.172143 hours remaining, 238.398438 MB of memory in use. ENERGY: 300560 4021.8487 20403.6913 14687.0023 257.2983 -203231.1866 3115.9805 103.9265 0.0000 51907.3373 -108734.1017 298.3122 -160641.4390 -108371.4547 298.6954 -110.6396 -94.1581 764245.6635 12.2497 12.3563 PRESSURE: 300600 -95.8731 103.025 -168.751 84.4761 -49.9793 -119.36 -216.007 -74.3481 -454.789 GPRESSURE: 300600 -68.8095 91.2607 -137.112 181.004 -24.1368 -165.175 -127.077 -69.3791 -408.677 PRESSAVG: 300600 114.22 20.2909 153.913 -16.2559 -52.6236 -53.6913 86.1819 6.11919 -1.85073 GPRESSAVG: 300600 111.851 23.5786 154.035 -23.4131 -51.4509 -51.7001 87.7485 1.67618 -0.805459 TIMING: 300600 CPU: 954.547, 0.0031123/step Wall: 954.547, 0.0031123/step, 0.172387 hours remaining, 238.414062 MB of memory in use. ENERGY: 300600 4019.5087 20379.4634 14701.0320 265.9799 -203037.6629 2964.9400 111.3927 0.0000 51914.6678 -108680.6784 298.3543 -160595.3462 -108328.1622 298.6056 -200.2137 -167.2077 764923.1559 19.9153 19.8649 PRESSURE: 300640 -58.9707 24.2341 164.896 39.5541 -346.81 -63.448 179.918 -23.9978 48.1446 GPRESSURE: 300640 44.0854 -81.021 86.622 54.0075 -289.432 -44.2771 199.324 -5.08733 -41.8037 PRESSAVG: 300640 -18.6943 105.836 120.746 104.388 0.0645475 -28.2736 92.7693 14.0673 -22.9634 GPRESSAVG: 300640 -17.286 109.383 114.844 103.751 0.273178 -28.7821 98.9697 18.1524 -24.3106 TIMING: 300640 CPU: 954.67, 0.00307549/step Wall: 954.67, 0.00307548/step, 0.170313 hours remaining, 238.414062 MB of memory in use. ENERGY: 300640 4059.3956 20336.6172 14632.8310 263.9703 -203083.3345 2876.9769 110.0530 0.0000 52148.4147 -108655.0758 299.6977 -160803.4905 -108289.7114 298.6460 -119.2122 -95.7166 764397.8055 -13.8644 -13.7745 PRESSURE: 300680 4.88538 290.845 -180.548 290.201 -249.253 -187.126 -87.5835 -198.065 296.697 GPRESSURE: 300680 37.4751 265.448 -123.845 350.431 -255.642 -107.251 -115.362 -250.792 330.637 PRESSAVG: 300680 156.246 50.9923 -40.7949 58.1356 -194.782 -3.48233 5.88394 11.6112 27.7342 GPRESSAVG: 300680 149.492 36.2987 -36.5845 57.8389 -190.932 -3.05843 8.32939 12.6244 28.3168 TIMING: 300680 CPU: 954.793, 0.0030933/step Wall: 954.793, 0.0030933/step, 0.171266 hours remaining, 238.414062 MB of memory in use. ENERGY: 300680 3934.9421 20458.3096 14689.2071 257.1183 -203264.7797 3088.5488 114.5957 0.0000 51964.2534 -108757.8047 298.6393 -160722.0581 -108397.0395 298.8878 17.4430 37.4901 764382.5495 -3.6009 -4.3745 PRESSURE: 300720 151.573 61.7264 -198.233 26.0045 -249.237 48.9849 -144.741 44.9418 -208.87 GPRESSURE: 300720 89.6588 60.1368 -170.121 126.437 -221.518 27.6573 -124.326 8.47183 -89.9509 PRESSAVG: 300720 58.3766 51.4184 -43.2921 38.4293 41.7917 -54.7495 40.8324 -44.9842 -24.5532 GPRESSAVG: 300720 62.9606 57.7319 -46.6115 44.7635 39.8152 -58.8593 32.6362 -42.2942 -26.1753 TIMING: 300720 CPU: 954.918, 0.0031107/step Wall: 954.918, 0.0031107/step, 0.172194 hours remaining, 238.414062 MB of memory in use. ENERGY: 300720 4015.3434 20387.4914 14643.1417 244.6556 -202774.8535 2706.7998 116.0144 0.0000 51964.5810 -108696.8261 298.6412 -160661.4072 -108330.5495 299.3102 -102.1781 -73.9367 764564.6610 25.2050 25.5335 PRESSURE: 300760 -323.373 -67.3144 -37.7662 -103.385 35.3435 190.546 -84.279 134.914 86.5559 GPRESSURE: 300760 -216.118 7.08397 -106.599 -51.4856 -28.2379 173.227 30.2788 174.897 86.0583 PRESSAVG: 300760 -20.5028 113.937 -100.699 73.5805 -23.3595 39.0709 -107.679 8.95179 -39.2603 GPRESSAVG: 300760 -14.4138 111.568 -90.0185 72.5961 -22.8766 30.6853 -106.422 8.30259 -45.8327 TIMING: 300760 CPU: 955.042, 0.00310159/step Wall: 955.042, 0.00310159/step, 0.171656 hours remaining, 238.414062 MB of memory in use. ENERGY: 300760 3957.4045 20574.0309 14722.3611 247.8614 -202676.4630 2753.1128 112.4548 0.0000 51658.5410 -108650.6965 296.8823 -160309.2375 -108305.6849 298.2914 -67.1579 -52.7658 764432.3220 -27.7075 -27.7077 PRESSURE: 300800 44.0164 205.065 -26.8456 193.056 -435.754 53.6533 -102.675 -3.54451 -401.291 GPRESSURE: 300800 53.6961 200.812 -49.901 143.601 -312.664 33.6741 -77.0628 -12.5993 -451.133 PRESSAVG: 300800 43.9605 60.3134 27.5892 28.404 32.1996 39.9254 -38.7014 -13.2734 36.2766 GPRESSAVG: 300800 37.131 69.0305 21.0593 15.7451 32.8824 40.5037 -37.7443 -9.82 42.2527 TIMING: 300800 CPU: 955.165, 0.003093/step Wall: 955.165, 0.003093/step, 0.171146 hours remaining, 238.414062 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: 300800 3996.8792 20504.3742 14615.8696 237.7672 -202995.3000 2772.7899 116.3726 0.0000 52104.2869 -108646.9603 299.4441 -160751.2472 -108282.0625 298.6235 -264.3429 -236.7004 762411.8342 37.4789 37.4220 PRESSURE: 300840 88.753 -59.7462 179.944 -31.3572 211.078 210.865 123.918 71.9993 406.931 GPRESSURE: 300840 187.004 -48.4257 183.337 131.006 247.376 288.796 80.0145 -47.9589 346.132 PRESSAVG: 300840 89.4835 30.1524 119.603 46.3429 -63.1398 147.702 50.8197 50.103 -27.5699 GPRESSAVG: 300840 92.4939 19.435 123.178 53.4651 -64.7694 154.254 46.1146 40.0446 -27.8724 TIMING: 300840 CPU: 955.289, 0.00307582/step Wall: 955.289, 0.00307582/step, 0.170161 hours remaining, 238.414062 MB of memory in use. ENERGY: 300840 3920.1439 20321.0413 14690.2333 238.0224 -202718.3897 2586.2450 118.1269 0.0000 52099.4707 -108745.1063 299.4164 -160844.5769 -108371.0588 299.0151 235.5873 260.1708 763952.3766 -0.4087 -0.0493 PRESSURE: 300880 215.6 -156.452 98.5118 -113.005 55.6077 249.546 102.009 110.424 427.073 GPRESSURE: 300880 143.399 -134.352 172.409 -243.431 196.25 242.291 64.8441 60.1298 437.916 PRESSAVG: 300880 71.812 128.173 96.31 160.442 51.3145 137.18 61.6741 -16.0663 70.516 GPRESSAVG: 300880 70.7103 136.697 96.5092 154.955 54.1775 134.515 64.1719 -11.0371 68.561 TIMING: 300880 CPU: 955.413, 0.00312239/step Wall: 955.413, 0.00312239/step, 0.172703 hours remaining, 238.414062 MB of memory in use. ENERGY: 300880 3969.1743 20369.5755 14643.5530 259.8881 -203176.3774 3058.1940 115.5334 0.0000 52083.4576 -108677.0014 299.3243 -160760.4590 -108317.5150 298.5697 232.7601 259.1880 763854.7216 64.5475 64.4829 PRESSURE: 300920 203.138 185.904 -132.008 190.053 287.407 48.3189 -92.2993 47.1298 -47.95 GPRESSURE: 300920 216.934 260.885 -57.0884 75.5891 250.691 36.3649 -192.42 -19.9704 41.0325 PRESSAVG: 300920 -102.682 -32.3036 1.81493 -3.04546 65.3741 64.5336 29.9744 -6.22425 -16.7166 GPRESSAVG: 300920 -106.232 -39.3761 0.296175 -4.88001 63.4608 64.9439 33.4747 -3.92134 -11.9984 TIMING: 300920 CPU: 955.537, 0.00308286/step Wall: 955.537, 0.00308286/step, 0.170482 hours remaining, 238.414062 MB of memory in use. ENERGY: 300920 3955.0100 20396.8580 14714.6388 251.8672 -203319.9940 3336.3764 111.7201 0.0000 51914.6513 -108638.8723 298.3542 -160553.5236 -108285.7234 298.9782 147.5316 169.5524 764786.2831 -18.0080 -18.2567 PRESSURE: 300960 224.799 -66.2665 -148.639 -107.09 114.335 -11.79 -26.497 24.188 157.458 GPRESSURE: 300960 170.82 -44.1922 -150.685 -62.963 164.459 40.252 78.699 -65.546 251.976 PRESSAVG: 300960 23.2784 8.04137 -142.582 -11.4337 -19.4028 5.83033 -56.9034 52.6247 -57.2238 GPRESSAVG: 300960 24.9106 14.2993 -141.82 -13.0489 -19.5327 2.91035 -54.134 48.4354 -58.6034 TIMING: 300960 CPU: 955.66, 0.00309341/step Wall: 955.66, 0.00309341/step, 0.171031 hours remaining, 238.414062 MB of memory in use. ENERGY: 300960 3994.3486 20517.6135 14656.4201 246.6860 -203310.1586 3189.0874 112.5254 0.0000 51923.0247 -108670.4530 298.4023 -160593.4776 -108315.7258 298.7886 165.5307 195.7518 765581.4337 -17.7827 -17.7419 PRESSURE: 301000 86.1037 178.694 -84.0706 102.264 -54.7153 152.043 28.3179 188.511 274.738 GPRESSURE: 301000 178.332 124.963 -68.871 78.1634 -68.1608 187.376 123.648 126.994 281.19 PRESSAVG: 301000 14.1912 140.856 -95.9359 78.228 -6.67562 -45.3443 39.4795 -12.3868 75.8839 GPRESSAVG: 301000 18.4876 131.208 -100.759 96.6018 -8.73847 -40.1922 31.1237 -12.0082 74.5904 TIMING: 301000 CPU: 955.785, 0.00311973/step Wall: 955.785, 0.00311973/step, 0.172452 hours remaining, 238.414062 MB of memory in use. ENERGY: 301000 3973.5103 20353.8978 14717.3704 236.8070 -203176.6673 3102.6337 126.8144 0.0000 51997.6793 -108667.9545 298.8314 -160665.6338 -108309.7604 298.5232 102.0422 130.4535 766234.4265 27.7998 28.1132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 301000 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: 301040 -19.5934 322.522 57.4412 260.844 46.421 -122.755 79.0118 -106.951 146.629 GPRESSURE: 301040 -18.3522 293.843 168.996 268.898 70.279 -41.1822 -124.74 -145.508 193.768 PRESSAVG: 301040 104.063 89.9186 -3.92779 13.5013 -21.4764 -47.6559 66.9386 -14.0494 4.78078 GPRESSAVG: 301040 99.4482 91.2272 3.82637 -1.68872 -18.3421 -45.6578 66.637 -15.3077 6.08654 TIMING: 301040 CPU: 956.02, 0.00587712/step Wall: 956.02, 0.00587711/step, 0.324809 hours remaining, 238.414062 MB of memory in use. ENERGY: 301040 4028.3644 20543.7658 14665.1619 258.8814 -203148.3529 3104.5104 116.0665 0.0000 51822.8510 -108608.7515 297.8266 -160431.6025 -108257.2883 297.6554 57.8188 81.8983 764785.1367 29.1224 29.0642 PRESSURE: 301080 -356.392 4.65117 162.739 -29.5958 89.3756 97.3534 143.348 148.517 -182.938 GPRESSURE: 301080 -320.352 215.145 192.493 -87.7204 160.503 121.453 153.827 116.5 -214.261 PRESSAVG: 301080 -25.8753 115.359 80.0878 76.6514 12.5804 9.99235 66.7461 42.19 -43.8139 GPRESSAVG: 301080 -28.8226 116.506 82.9324 82.4366 15.886 14.2064 70.7693 41.167 -44.644 TIMING: 301080 CPU: 956.144, 0.0030892/step Wall: 956.144, 0.0030892/step, 0.170695 hours remaining, 238.414062 MB of memory in use. ENERGY: 301080 3963.0145 20404.8382 14777.8251 250.7060 -203180.3620 2917.9747 113.1326 0.0000 52223.9227 -108528.9483 300.1316 -160752.8710 -108166.1451 298.7853 -149.9849 -124.7032 765181.8481 -19.0363 -19.1936 PRESSURE: 301120 356.756 222.698 -7.41359 144.956 -27.9675 -315.728 -9.13496 -194.855 71.3653 GPRESSURE: 301120 297.139 137.13 -42.1518 196.474 55.0566 -322.744 77.0395 -166.717 136.271 PRESSAVG: 301120 -53.5921 81.5475 164.096 22.7856 -25.5883 -56.2476 152.712 34.6449 -55.2771 GPRESSAVG: 301120 -51.0747 80.7232 160.135 24.5731 -29.6115 -69.5597 149.055 40.7167 -54.2346 TIMING: 301120 CPU: 956.268, 0.00309504/step Wall: 956.268, 0.00309504/step, 0.170984 hours remaining, 238.414062 MB of memory in use. ENERGY: 301120 3919.8584 20447.9894 14643.2753 255.5069 -203251.1088 3096.1912 125.4887 0.0000 52191.5476 -108571.2512 299.9455 -160762.7989 -108203.2027 299.5417 133.3845 162.8224 766293.2506 -44.8192 -44.9736 PRESSURE: 301160 -120.217 109.262 -46.6528 41.1693 -450.262 59.9089 -12.0258 129.958 -296.035 GPRESSURE: 301160 -178.102 81.0314 83.4945 46.5312 -389.464 101.871 -35.8811 101.616 -214.384 PRESSAVG: 301160 22.4863 65.4235 128.398 -9.32881 -56.0259 -143.689 154.658 -35.099 -13.3589 GPRESSAVG: 301160 12.8754 76.7387 125.299 -15.7332 -48.0882 -133.253 157.65 -40.1223 -12.2189 TIMING: 301160 CPU: 956.392, 0.00309856/step Wall: 956.392, 0.00309856/step, 0.171144 hours remaining, 238.414062 MB of memory in use. ENERGY: 301160 3909.4379 20557.2098 14692.6297 248.8357 -202987.6812 3026.7845 122.9301 0.0000 51768.0918 -108661.7616 297.5119 -160429.8534 -108295.4415 298.8449 -288.8380 -260.6501 766830.4356 -15.6328 -15.8105 PRESSURE: 301200 -183.284 186.044 277.837 175.295 -335.917 49.9434 324.878 -31.4717 -40.9437 GPRESSURE: 301200 -168.797 85.2286 313.195 249 -284.981 -97.813 254.959 8.21591 -49.8123 PRESSAVG: 301200 -61.7856 92.6203 38.2958 51.6997 -11.0281 38.0981 68.228 37.2453 102.256 GPRESSAVG: 301200 -49.9334 78.8696 32.651 59.4093 -22.718 35.7277 70.2246 34.8993 101.672 TIMING: 301200 CPU: 956.515, 0.00309433/step Wall: 956.515, 0.00309433/step, 0.170876 hours remaining, 238.414062 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: 301200 4012.5905 20309.2759 14700.7584 232.4169 -202817.9543 2773.8620 113.0210 0.0000 51937.7081 -108738.3216 298.4867 -160676.0297 -108381.3146 297.8043 -186.7148 -167.8636 767079.3576 9.8140 9.6734 PRESSURE: 301240 182.635 -10.8274 13.0426 -8.02959 -67.6822 82.594 71.8013 -72.297 195.636 GPRESSURE: 301240 142.905 -13.0631 65.7494 47.4052 97.6271 73.4867 3.13616 -17.0231 138.804 PRESSAVG: 301240 83.1395 0.0486725 63.4551 -1.08388 34.9655 -11.4642 121.6 -129.357 -50.3664 GPRESSAVG: 301240 75.9207 11.238 63.7799 -1.37969 38.9349 -17.3745 124.92 -107.88 -46.9359 TIMING: 301240 CPU: 956.639, 0.00309195/step Wall: 956.639, 0.00309195/step, 0.17071 hours remaining, 238.414062 MB of memory in use. ENERGY: 301240 3925.1075 20452.2190 14636.4383 242.3251 -203263.2521 3111.0142 121.4248 0.0000 52003.3256 -108771.3976 298.8638 -160774.7233 -108417.8404 298.4610 103.5295 126.4453 765306.0366 22.5795 22.6399 PRESSURE: 301280 -168.379 181.5 134.126 199.951 -22.478 217.361 136.379 11.3385 255.942 GPRESSURE: 301280 -88.395 124.717 159.337 275.308 -46.7555 176.809 84.8905 -43.7345 279.401 PRESSAVG: 301280 15.3405 109.717 87.796 118.729 -77.9126 136.359 122.157 -35.1877 75.2489 GPRESSAVG: 301280 22.4735 113.021 88.9455 103.574 -76.5065 143.398 118.319 -51.3531 66.902 TIMING: 301280 CPU: 956.763, 0.0030866/step Wall: 956.763, 0.0030866/step, 0.17038 hours remaining, 238.414062 MB of memory in use. ENERGY: 301280 3955.8466 20348.9236 14680.4057 247.3839 -203170.0356 3276.8123 122.9764 0.0000 51674.9343 -108862.7528 296.9766 -160537.6871 -108503.8286 297.9510 21.6952 48.0836 765807.5974 4.2256 4.2897 PRESSURE: 301320 -82.759 -4.31315 219.208 27.703 -142.21 211.343 170.339 57.9381 -445.585 GPRESSURE: 301320 -47.5244 36.5088 195.116 -39.2156 -151.587 163.255 33.4662 14.3821 -402.976 PRESSAVG: 301320 -41.1022 136.917 -10.6588 165.051 24.9828 74.0628 -34.1495 -122.641 -10.621 GPRESSAVG: 301320 -45.631 135.166 -8.57373 179.742 28.6391 74.0599 -37.9395 -119.986 -9.56319 TIMING: 301320 CPU: 956.886, 0.00308946/step Wall: 956.886, 0.00308946/step, 0.170504 hours remaining, 238.414062 MB of memory in use. ENERGY: 301320 3952.2575 20415.0777 14723.3127 256.3570 -202969.2375 3115.1511 127.1807 0.0000 51650.5974 -108729.3034 296.8367 -160379.9008 -108374.9980 298.1271 -223.5180 -200.6958 766252.4955 -8.9135 -8.8517 PRESSURE: 301360 29.1963 -15.3375 71.4151 24.4388 -38.6228 -73.1492 -25.9524 -77.226 -148.764 GPRESSURE: 301360 103.798 -33.8705 75.7811 70.5607 -51.6651 -33.688 37.6791 53.2815 -124.549 PRESSAVG: 301360 37.1666 -27.165 113.906 5.58541 -27.1334 24.4988 32.9001 -54.067 -35.5593 GPRESSAVG: 301360 39.5534 -36.7704 111.603 0.787537 -29.7747 17.5215 37.4982 -42.8376 -33.2002 TIMING: 301360 CPU: 957.009, 0.00307725/step Wall: 957.009, 0.00307725/step, 0.169796 hours remaining, 238.414062 MB of memory in use. ENERGY: 301360 3957.9074 20282.7500 14691.6101 263.4287 -203233.6584 3195.9062 116.8092 0.0000 51831.1092 -108894.1376 297.8741 -160725.2468 -108521.1978 297.4950 -52.7300 -24.1387 765218.4034 -8.5087 -7.8072 PRESSURE: 301400 -168.112 203.415 -34.9629 226.531 136.683 41.2939 -157.429 134.48 -20.1295 GPRESSURE: 301400 -71.2049 217.223 -107.147 266.28 116.44 -18.1669 -120.779 149.868 -28.795 PRESSAVG: 301400 20.0579 54.6541 129.014 90.5241 -3.27499 -39.6796 10.0703 4.85848 25.1119 GPRESSAVG: 301400 21.6549 47.9166 126.639 99.8537 -8.30965 -35.2996 10.8914 0.138851 27.3147 TIMING: 301400 CPU: 957.132, 0.00307856/step Wall: 957.132, 0.00307856/step, 0.169834 hours remaining, 238.414062 MB of memory in use. ENERGY: 301400 3904.6199 20537.5914 14681.6917 255.9964 -203035.3838 2888.1488 116.5503 0.0000 51723.0745 -108927.7109 297.2532 -160650.7853 -108566.8884 298.0324 -17.1861 5.4800 765557.7842 13.9649 13.5533 PRESSURE: 301440 -386.456 -96.0785 125.884 -96.8037 -483.733 6.21338 102.985 12.1187 -169.821 GPRESSURE: 301440 -372.686 -28.3366 177.751 -61.3542 -440.402 88.1273 110.919 -117.345 -160.907 PRESSAVG: 301440 44.6263 2.15043 -14.4108 8.52289 -68.7765 46.3731 -92.8184 114.145 41.1791 GPRESSAVG: 301440 41.4922 12.8483 -11.1223 7.43934 -64.4777 46.2511 -99.648 95.3161 38.8957 TIMING: 301440 CPU: 957.257, 0.00311073/step Wall: 957.257, 0.00311073/step, 0.171574 hours remaining, 238.414062 MB of memory in use. ENERGY: 301440 3970.6907 20411.1306 14690.4667 253.6323 -202717.3308 2745.7959 118.7728 0.0000 51612.4929 -108914.3489 296.6177 -160526.8418 -108559.7968 297.3164 -346.6700 -324.6650 765916.6392 5.6763 5.3034 PRESSURE: 301480 102.501 -27.0634 45.088 -29.1944 184.726 298.507 69.4578 234.593 227.031 GPRESSURE: 301480 174.99 -57.7144 44.1384 11.5286 164.007 293.898 -11.8946 102.697 253.733 PRESSAVG: 301480 -48.0435 40.4821 78.8889 39.964 -136.738 43.2091 89.6211 10.6706 -1.17956 GPRESSAVG: 301480 -42.7118 33.7296 87.3503 25.9211 -142.246 41.5177 87.327 24.1033 -0.140743 TIMING: 301480 CPU: 957.382, 0.00312177/step Wall: 957.382, 0.00312177/step, 0.172148 hours remaining, 238.414062 MB of memory in use. ENERGY: 301480 3990.2788 20295.0572 14661.9086 257.3437 -202988.3984 3169.7077 124.7975 0.0000 51733.5740 -108755.7308 297.3136 -160489.3048 -108396.2570 298.0253 171.4193 197.5768 765752.9898 -61.9871 -61.6994 PRESSURE: 301520 187.917 19.7203 111.469 6.09453 6.21242 41.375 128.784 -52.3068 190.511 GPRESSURE: 301520 240.135 -82.266 29.8984 25.7701 38.2873 88.6457 242.173 81.0211 184.566 PRESSAVG: 301520 86.0034 32.9666 16.1012 27.6731 -14.4253 109.772 43.3149 25.7541 -56.9356 GPRESSAVG: 301520 77.0304 38.7748 -1.42897 25.3619 -7.17446 111.735 57.482 14.1816 -54.8136 TIMING: 301520 CPU: 957.506, 0.00310141/step Wall: 957.506, 0.00310141/step, 0.170991 hours remaining, 238.414062 MB of memory in use. ENERGY: 301520 4019.4482 20226.9741 14808.6474 250.0288 -203081.8350 3010.4185 116.4041 0.0000 51907.4939 -108742.4199 298.3131 -160649.9138 -108369.4756 297.7511 128.2135 154.3295 765412.6384 4.8808 5.0141 PRESSURE: 301560 147.234 106.788 -124.058 56.9373 -237.249 295.577 -104.097 227.837 -70.6241 GPRESSURE: 301560 205.316 115.563 -161.143 105.826 -215.438 283.096 42.8131 173.084 -75.7457 PRESSAVG: 301560 -35.658 56.6491 -16.9801 21.0144 2.75751 24.171 6.74644 -55.2592 36.2468 GPRESSAVG: 301560 -26.9735 57.4719 -2.45361 33.5708 -1.64517 30.1761 1.13722 -46.6517 33.5352 TIMING: 301560 CPU: 957.63, 0.00310369/step Wall: 957.63, 0.00310369/step, 0.171082 hours remaining, 238.414062 MB of memory in use. ENERGY: 301560 3979.4171 20469.0434 14746.8130 247.9938 -203404.5532 3245.8173 118.2501 0.0000 51922.6815 -108674.5370 298.4004 -160597.2185 -108316.1398 297.8478 -53.5462 -28.6223 765387.3182 1.1154 1.6388 PRESSURE: 301600 -157.979 51.0315 46.7793 -59.254 30.2958 -121.144 63.6846 -171.31 -236.737 GPRESSURE: 301600 -180.088 120.126 88.1368 -22.0576 36.2094 -75.3912 3.80964 -244.487 -140.639 PRESSAVG: 301600 91.0954 -51.6443 78.3342 -133.763 32.0875 51.2288 97.9313 -9.18935 -3.79757 GPRESSAVG: 301600 82.8419 -54.0626 76.8858 -135.424 36.2186 48.2379 88.358 -8.47934 -1.32982 TIMING: 301600 CPU: 957.754, 0.00310677/step Wall: 957.754, 0.00310677/step, 0.171218 hours remaining, 238.414062 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: 301600 3938.8599 20494.7952 14744.9944 271.1019 -203236.7268 3158.7899 114.1750 0.0000 51924.8888 -108589.1219 298.4130 -160514.0106 -108228.9613 299.1123 -121.4734 -94.8392 765540.2406 39.7951 39.2436 PRESSURE: 301640 178.898 111.907 -237.729 36.4369 -165.449 233.644 -216.788 220.392 -278.213 GPRESSURE: 301640 197.556 61.6077 -280.446 84.6317 -159.245 264.783 -224.766 147.36 -245.862 PRESSAVG: 301640 73.5496 22.2788 -12.3559 -66.3427 -88.7532 -31.9335 -2.39695 -70.8566 61.5146 GPRESSAVG: 301640 73.4987 26.1292 -19.9367 -64.783 -90.5028 -29.2263 -0.340302 -77.3618 63.701 TIMING: 301640 CPU: 957.878, 0.00309405/step Wall: 957.878, 0.00309405/step, 0.170482 hours remaining, 238.414062 MB of memory in use. ENERGY: 301640 3927.1710 20437.2246 14735.7530 250.3467 -202976.7130 3100.7321 117.0669 0.0000 51833.6927 -108574.7260 297.8889 -160408.4187 -108215.3015 298.5625 -88.2546 -69.1834 766494.9105 15.4370 15.5656 PRESSURE: 301680 296.142 -93.7301 290.015 -102.376 -73.7238 52.4392 289.414 8.08489 -12.7415 GPRESSURE: 301680 317.506 -190.72 297.429 -116.248 -12.4025 0.797529 234.133 0.529987 -9.03307 PRESSAVG: 301680 63.5175 102.8 -41.9634 50.6898 -71.6381 74.2178 -23.5369 43.2145 4.90887 GPRESSAVG: 301680 68.2115 99.4673 -39.7898 45.2969 -69.5583 66.4865 -27.2293 51.6664 -0.73676 TIMING: 301680 CPU: 958.003, 0.00312505/step Wall: 958.003, 0.00312505/step, 0.172155 hours remaining, 238.414062 MB of memory in use. ENERGY: 301680 3911.3910 20436.9975 14713.6269 261.5507 -203171.7461 3181.8134 111.4947 0.0000 51937.2785 -108617.5933 298.4843 -160554.8718 -108258.9480 298.0341 69.8922 98.6901 766219.9298 -1.0706 -0.6945 PRESSURE: 301720 -253.401 -70.7352 -220.409 -33.5967 -216.27 65.6763 -287.231 107.264 -439.782 GPRESSURE: 301720 -115.321 0.463903 -205.145 90.5361 -215.799 75.6856 -275.332 182.843 -486.745 PRESSAVG: 301720 -7.42719 -26.9571 44.7132 1.96342 52.9323 82.3648 12.5353 85.1977 -10.171 GPRESSAVG: 301720 -5.75649 -30.8691 46.0726 10.8563 52.1765 85.3498 25.5634 84.5211 -12.5928 TIMING: 301720 CPU: 958.127, 0.00311109/step Wall: 958.127, 0.00311109/step, 0.171352 hours remaining, 238.414062 MB of memory in use. ENERGY: 301720 4016.7248 20259.7226 14758.8237 229.1531 -203150.5884 3066.2727 111.0617 0.0000 51983.0917 -108725.7380 298.7475 -160708.8297 -108368.4578 298.5848 -303.1509 -272.6217 766016.1415 11.7781 11.2757 PRESSURE: 301760 -111.273 -0.65286 226.858 47.5949 -237.206 -92.4597 179.03 -21.3998 -97.6066 GPRESSURE: 301760 -85.7275 -18.3276 324.45 27.024 -193.382 -129.749 120.365 -17.7577 -99.7542 PRESSAVG: 301760 93.5458 -39.3742 18.6402 -2.56322 -53.5426 -39.0161 -45.4801 9.7566 -3.57167 GPRESSAVG: 301760 93.1532 -32.6485 15.75 -13.1957 -58.307 -35.9999 -52.7275 3.64738 2.36803 TIMING: 301760 CPU: 958.252, 0.00311789/step Wall: 958.252, 0.00311788/step, 0.171691 hours remaining, 238.414062 MB of memory in use. ENERGY: 301760 3967.7646 20468.6185 14788.7527 248.1336 -203047.4583 3014.5446 104.3269 0.0000 51762.7041 -108692.6132 297.4810 -160455.3173 -108335.4973 298.2194 -148.6951 -126.2878 766000.9470 12.1438 12.4047 PRESSURE: 301800 -161.388 31.8318 115.266 68.8326 -28.4369 162.39 102.847 268.272 -510.853 GPRESSURE: 301800 -122.932 47.39 138.703 143.645 -27.6121 107.314 68.1603 320.52 -447.02 PRESSAVG: 301800 -25.6698 -6.26066 78.7764 46.8933 41.1051 -19.591 45.2238 76.9731 28.884 GPRESSAVG: 301800 -22.0514 -0.364444 86.3908 46.6894 41.9929 -24.5664 43.8432 82.4321 23.7171 TIMING: 301800 CPU: 958.376, 0.00310042/step Wall: 958.376, 0.00310042/step, 0.170695 hours remaining, 238.414062 MB of memory in use. ENERGY: 301800 3920.8248 20224.7235 14722.3326 230.3565 -202519.8198 2608.4567 110.8526 0.0000 51971.1468 -108731.1263 298.6789 -160702.2731 -108358.4535 297.8170 -233.5593 -199.1881 767035.9047 14.7731 14.5528 PRESSURE: 301840 -263.721 117.647 -110.715 96.7237 125.88 20.011 -122.372 83.1135 158.392 GPRESSURE: 301840 -236.208 49.3571 17.1966 46.8429 244.121 82.7105 -43.0339 -19.4334 73.7579 PRESSAVG: 301840 -36.1861 9.68215 -11.8573 18.7863 103.801 -90.0298 -21.1104 -2.42642 7.93413 GPRESSAVG: 301840 -37.3883 -3.49246 -22.9013 23.6144 107.167 -80.7057 -7.88609 -15.8656 6.16016 TIMING: 301840 CPU: 958.501, 0.00312877/step Wall: 958.501, 0.00312877/step, 0.172222 hours remaining, 238.414062 MB of memory in use. ENERGY: 301840 3927.2345 20557.0042 14730.6689 231.2852 -203026.7793 3070.1217 118.1008 0.0000 51694.4173 -108697.9468 297.0885 -160392.3641 -108336.7834 297.4569 6.8503 27.2237 766109.0542 25.1829 25.3130 PRESSURE: 301880 -120.779 9.28225 -211.574 -7.45261 381.019 7.2708 -225.285 -10.7893 443.659 GPRESSURE: 301880 -5.86896 66.5351 -225.347 -19.5545 342.786 -13.7032 -206.748 -54.2843 469.173 PRESSAVG: 301880 -0.479278 -39.4502 -94.6472 -63.0453 133.933 -121.568 -100.535 -87.9864 28.4415 GPRESSAVG: 301880 -8.4459 -27.5696 -89.7802 -64.8308 133.51 -132.686 -111.1 -76.657 35.5523 TIMING: 301880 CPU: 958.625, 0.00308325/step Wall: 958.625, 0.00308325/step, 0.169681 hours remaining, 238.414062 MB of memory in use. ENERGY: 301880 3897.1534 20339.9050 14838.3535 238.0726 -203309.5910 3220.0188 117.7827 0.0000 51921.0964 -108737.2086 298.3913 -160658.3050 -108371.5833 298.3399 234.6329 268.6965 765410.4163 53.9652 53.5389 PRESSURE: 301920 -317.059 -296.091 87.7725 -310.52 3.21633 136.177 37.8724 141.084 -21.8941 GPRESSURE: 301920 -244.882 -354.713 103.737 -320.096 -2.79148 126.25 97.908 151.009 -23.1277 PRESSAVG: 301920 -113.836 -41.2711 23.2763 -60.1214 104.225 1.03553 -7.86488 -6.56137 28.8857 GPRESSAVG: 301920 -110.248 -42.5341 17.7317 -70.0199 101.663 -1.28252 -5.83647 -2.26515 28.8917 TIMING: 301920 CPU: 958.748, 0.0030889/step Wall: 958.748, 0.00308891/step, 0.169958 hours remaining, 238.414062 MB of memory in use. ENERGY: 301920 3946.2401 20276.9876 14716.4475 249.5271 -202780.4650 2828.8851 110.5853 0.0000 51848.7746 -108803.0178 297.9756 -160651.7924 -108432.5093 298.1503 -111.9121 -90.2669 765859.1926 6.4248 6.7692 PRESSURE: 301960 152.35 -8.64311 -8.65937 -25.2065 -90.4029 -14.4577 -1.94291 11.2991 -291.496 GPRESSURE: 301960 187.611 -1.83837 32.2924 -39.1039 -15.3048 37.6419 -28.5245 -95.3294 -323.37 PRESSAVG: 301960 29.7742 -84.1168 -22.534 -94.6349 110.517 7.77411 -52.6608 18.3925 -59.0397 GPRESSAVG: 301960 26.1901 -97.8127 -15.0519 -82.9939 113.275 14.2808 -51.1117 9.8403 -59.0329 TIMING: 301960 CPU: 958.873, 0.00311616/step Wall: 958.873, 0.00311617/step, 0.171424 hours remaining, 238.414062 MB of memory in use. ENERGY: 301960 4015.4268 20324.6635 14700.2605 230.2393 -203330.3672 3201.6057 98.0446 0.0000 51951.4696 -108808.6573 298.5658 -160760.1269 -108441.9922 298.0165 -76.5162 -50.3543 764473.2570 27.0839 26.8108 PRESSURE: 302000 79.7713 81.5676 -318.101 51.7035 50.5447 140.347 -244.052 199.89 -173.815 GPRESSURE: 302000 82.642 -43.7114 -357.674 50.92 151.824 311.747 -272.276 135.112 -200.061 PRESSAVG: 302000 -10.3316 22.1034 -54.5898 -0.817752 -13.3484 9.13453 -11.4747 55.7638 57.8886 GPRESSAVG: 302000 -4.50814 22.2956 -61.2586 -8.35384 -10.1546 8.78819 -12.2563 53.3154 50.5584 TIMING: 302000 CPU: 958.999, 0.00315239/step Wall: 958.999, 0.00315239/step, 0.173381 hours remaining, 238.414062 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: 302000 3931.5083 20472.5127 14690.5976 248.8156 -203487.0004 3315.1655 106.7819 0.0000 51887.1631 -108834.4556 298.1962 -160721.6187 -108466.9751 298.2080 -14.4996 11.4685 765978.3430 11.4029 11.9652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 302000 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: 302040 -64.4087 -78.6 -164.531 -99.5771 -109.99 -117.033 -75.4567 8.89356 -146.296 GPRESSURE: 302040 3.2519 -20.0504 -150.362 -103.359 -123.835 11.0536 -129.482 -174.493 -141.169 PRESSAVG: 302040 40.0258 -105.53 -145.922 -137.45 -72.5787 21.1577 -52.8177 102.139 -23.0589 GPRESSAVG: 302040 37.4691 -100.779 -135.071 -121.079 -75.0774 17.32 -59.4336 113.752 -19.516 TIMING: 302040 CPU: 959.215, 0.00539612/step Wall: 959.215, 0.00539612/step, 0.296726 hours remaining, 238.414062 MB of memory in use. ENERGY: 302040 3940.9380 20404.7246 14661.5964 245.0956 -203153.3659 3165.4875 119.4601 0.0000 51851.3846 -108764.6791 297.9906 -160616.0637 -108402.8173 298.1020 -106.8984 -87.2506 767525.3841 -18.5373 -19.0414 PRESSURE: 302080 88.9871 77.5539 -127.422 49.8782 102.146 -46.7603 -36.649 69.1931 276.383 GPRESSURE: 302080 61.9995 96.7461 -57.8811 233.494 172.591 -27.5057 40.8287 4.24837 306.617 PRESSAVG: 302080 -69.382 24.6416 -211.913 -3.00493 -60.6315 -88.186 -125.095 57.4583 -37.4056 GPRESSAVG: 302080 -70.6968 26.592 -215.348 -8.94352 -62.4844 -88.9603 -115.649 56.8597 -32.2885 TIMING: 302080 CPU: 959.338, 0.00307187/step Wall: 959.338, 0.00307188/step, 0.168885 hours remaining, 238.414062 MB of memory in use. ENERGY: 302080 3953.0975 20434.0855 14666.2363 242.7142 -203781.2766 3529.0795 116.1952 0.0000 52093.2351 -108746.6333 299.3805 -160839.8684 -108387.7720 298.4223 155.8387 180.4025 766041.0291 -55.8064 -55.1566 PRESSURE: 302120 157.91 31.4337 -90.615 32.8795 -252.932 -212.727 -1.24056 -94.3334 201.765 GPRESSURE: 302120 166.719 -50.4578 -25.5269 -12.5229 -159.904 -295.014 -16.2447 -112.875 171.914 PRESSAVG: 302120 141.686 7.56275 9.38691 -3.42443 13.3411 -19.5118 99.4741 98.2451 49.8711 GPRESSAVG: 302120 141.824 15.2448 11.8867 -12.67 17.8345 -23.3602 94.8505 97.1152 43.8431 TIMING: 302120 CPU: 959.461, 0.00308672/step Wall: 959.461, 0.00308672/step, 0.169667 hours remaining, 238.414062 MB of memory in use. ENERGY: 302120 3868.3019 20711.1000 14677.0013 262.2869 -203277.4612 3263.0243 119.8911 0.0000 51589.5047 -108786.3510 296.4856 -160375.8558 -108424.9709 298.1682 35.5807 59.5763 766000.3997 68.2996 67.8338 PRESSURE: 302160 -430.267 -6.98401 3.14788 4.513 -66.2216 -29.3615 10.7753 15.508 -581.518 GPRESSURE: 302160 -375.116 64.8458 -19.4323 -20.1675 -121.287 67.2781 -126.408 35.3033 -521.156 PRESSAVG: 302160 -3.64998 -42.4536 -85.0496 -37.1579 16.0511 -118.279 -32.6048 -42.1011 4.13095 GPRESSAVG: 302160 -1.31093 -45.4559 -92.7079 -42.6005 11.3075 -108.165 -27.839 -49.366 5.85459 TIMING: 302160 CPU: 959.585, 0.00310111/step Wall: 959.585, 0.00310111/step, 0.170423 hours remaining, 238.414062 MB of memory in use. ENERGY: 302160 3878.0952 20587.9532 14686.7679 258.2210 -203031.1332 2988.8844 107.0144 0.0000 51818.3202 -108705.8768 297.8006 -160524.1970 -108349.2901 297.8926 -359.3354 -339.1864 767348.7145 5.5107 5.2837 PRESSURE: 302200 -93.5095 134.764 -25.7231 124.413 -101.05 62.9024 -23.353 44.4388 -141.057 GPRESSURE: 302200 -119.412 119.053 -124.935 74.5145 -75.7266 144.157 -7.07403 -201.775 -77.8584 PRESSAVG: 302200 -44.5046 -6.34568 51.2873 -6.76475 62.5378 20.2464 53.2078 32.0212 45.532 GPRESSAVG: 302200 -44.1485 -9.57548 48.7633 5.28957 59.9841 14.133 51.8705 32.051 47.2294 TIMING: 302200 CPU: 959.71, 0.00312184/step Wall: 959.71, 0.00312183/step, 0.171527 hours remaining, 238.414062 MB of memory in use. ENERGY: 302200 3994.9241 20502.8532 14655.2697 239.5397 -203141.2423 2917.5093 111.0625 0.0000 52107.4643 -108612.6196 299.4623 -160720.0839 -108249.8695 298.5579 -111.8719 -90.9991 766469.4726 21.1884 21.0217 PRESSURE: 302240 329.941 125.826 117.842 106.696 27.2729 36.32 117.365 -81.2911 -178.156 GPRESSURE: 302240 335.35 110.07 58.0413 212.877 92.8571 45.2587 140.328 -193.538 -166.808 PRESSAVG: 302240 -44.9392 51.232 -24.8191 38.8131 17.6029 -28.4864 -18.1344 -112.332 39.1773 GPRESSAVG: 302240 -43.98 51.0155 -20.8938 30.3154 20.7042 -24.6205 -25.5467 -108.737 36.2698 TIMING: 302240 CPU: 959.833, 0.00308373/step Wall: 959.833, 0.00308374/step, 0.1694 hours remaining, 238.414062 MB of memory in use. ENERGY: 302240 4052.7251 20448.1129 14640.9012 248.4809 -203332.8348 3087.6503 114.4905 0.0000 52030.2164 -108710.2575 299.0184 -160740.4739 -108344.8883 298.3685 59.6859 87.1330 766513.3586 3.9470 4.3313 PRESSURE: 302280 11.223 -39.9794 -45.195 -15.1874 105.92 -27.5242 -117.527 -170.697 454.761 GPRESSURE: 302280 -39.5098 -45.2155 -33.7454 30.3934 210.459 -126.782 -223.902 -313.705 467.602 PRESSAVG: 302280 -52.5281 137.642 -56.6189 136.828 84.8736 138.334 -84.5821 12.0791 -27.487 GPRESSAVG: 302280 -56.4562 137.19 -52.969 143.059 88.7012 141.585 -74.4749 12.5293 -27.2245 TIMING: 302280 CPU: 959.957, 0.00307977/step Wall: 959.957, 0.00307977/step, 0.169148 hours remaining, 238.414062 MB of memory in use. ENERGY: 302280 3919.3333 20510.6260 14727.2409 248.4596 -203295.5917 3196.0064 108.9219 0.0000 51869.5491 -108715.4546 298.0950 -160585.0036 -108349.2481 298.2794 190.6346 212.8502 766083.2040 1.6195 1.6735 PRESSURE: 302320 -119.166 60.9299 -10.9925 121.014 -150.369 312.584 -138.206 198.77 -105.72 GPRESSURE: 302320 -122.748 136.279 -5.14916 75.6962 -121.926 325.802 -102.522 259.177 -39.2286 PRESSAVG: 302320 40.6829 -77.5963 181.084 -33.7683 101.524 136.363 74.0413 12.0907 66.68 GPRESSAVG: 302320 41.6961 -73.0922 182.353 -46.9792 100.619 137.185 70.9195 2.62364 67.0211 TIMING: 302320 CPU: 960.08, 0.00309163/step Wall: 960.08, 0.00309163/step, 0.169765 hours remaining, 238.414062 MB of memory in use. ENERGY: 302320 3904.3379 20439.0831 14703.4049 271.2760 -203215.3249 3031.3665 108.3973 0.0000 51952.3694 -108805.0898 298.5710 -160757.4592 -108432.8304 297.8152 -125.0851 -94.6339 765821.0845 69.6290 69.7789 PRESSURE: 302360 -66.3552 -314.968 33.8425 -250.99 -190.371 -48.6802 -74.7775 -60.8516 -346.992 GPRESSURE: 302360 -69.2672 -242.634 46.5439 -215.31 -135.274 -49.9657 -38.5343 -61.3915 -338.986 PRESSAVG: 302360 84.9608 -43.7269 97.6395 18.3712 -0.816419 76.7591 -27.0546 10.0745 -29.5371 GPRESSAVG: 302360 82.4705 -35.1898 96.1779 29.1929 0.939647 77.2596 -32.1251 17.8444 -28.5033 TIMING: 302360 CPU: 960.204, 0.00308774/step Wall: 960.204, 0.00308774/step, 0.169517 hours remaining, 238.414062 MB of memory in use. ENERGY: 302360 4021.3218 20431.4273 14718.1470 238.4560 -202975.8164 3008.5164 114.6503 0.0000 51706.0855 -108737.2121 297.1556 -160443.2976 -108377.5929 298.6665 -201.2394 -181.1757 765300.0841 18.2024 18.3023 PRESSURE: 302400 -87.222 60.2159 160.099 65.2169 205.407 -100.063 100.362 -64.8659 344.623 GPRESSURE: 302400 1.46224 101.875 148.442 -99.9163 186.717 -143.808 113.587 -106.62 358.449 PRESSAVG: 302400 66.1995 -30.7739 3.52998 12.9247 -35.5682 -116.369 -77.7983 -101.714 10.4073 GPRESSAVG: 302400 67.8943 -47.439 -0.237104 8.86756 -34.7501 -129.78 -78.3208 -103.574 7.60998 TIMING: 302400 CPU: 960.328, 0.00312009/step Wall: 960.328, 0.0031201/step, 0.171259 hours remaining, 238.414062 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: 302400 3956.8450 20508.2904 14681.3361 239.1771 -203605.1628 3425.7324 116.0188 0.0000 51935.9535 -108741.8094 298.4766 -160677.7630 -108389.9028 298.8091 154.2693 182.2096 762837.9527 13.6795 13.5847 PRESSURE: 302440 -183.348 68.0621 119.522 -8.09727 324.599 94.8699 75.5819 232.997 97.0706 GPRESSURE: 302440 -129.264 43.0894 101.169 -71.4481 327.725 -1.25886 132.77 240.658 116.206 PRESSAVG: 302440 21.4124 -23.927 120.22 -68.2917 120.035 -161.463 69.3563 -81.8304 33.8974 GPRESSAVG: 302440 25.5838 -23.0826 123.198 -69.2422 113.356 -150.146 73.114 -76.711 37.5846 TIMING: 302440 CPU: 960.453, 0.00310624/step Wall: 960.453, 0.00310624/step, 0.170464 hours remaining, 238.414062 MB of memory in use. ENERGY: 302440 3942.4724 20410.3183 14726.0953 239.3477 -203426.5174 3333.1351 120.0062 0.0000 51947.2771 -108707.8652 298.5417 -160655.1424 -108353.1863 298.3230 79.4403 104.8891 763839.3857 58.4482 58.8415 PRESSURE: 302480 38.64 159.372 54.9731 38.6775 369.013 -85.4907 73.8272 33.8111 61.1149 GPRESSURE: 302480 46.0026 250.765 129.809 -3.97378 341.273 -98.9536 12.8378 52.3724 147.934 PRESSAVG: 302480 -138.368 56.6746 -9.49766 -47.5901 130.85 -139.734 -23.3606 12.4833 -90.6126 GPRESSAVG: 302480 -144.697 58.4359 -16.4965 -41.9233 134.738 -147.027 -15.1517 21.245 -88.5406 TIMING: 302480 CPU: 960.577, 0.00310456/step Wall: 960.577, 0.00310456/step, 0.170337 hours remaining, 238.414062 MB of memory in use. ENERGY: 302480 3954.3804 20379.9563 14711.5570 260.4361 -202975.2924 2850.4111 115.2077 0.0000 52031.3541 -108671.9897 299.0249 -160703.3438 -108306.6943 298.5738 156.2559 178.4032 764625.1718 -32.7101 -32.8333 PRESSURE: 302520 -149.069 17.208 71.0485 -55.6789 -172.94 -62.4114 103.328 20.1247 30.6128 GPRESSURE: 302520 -189.786 29.5555 72.6095 20.5234 -66.1832 59.8095 99.1493 24.6517 33.9416 PRESSAVG: 302520 -65.0033 -8.68941 45.2296 -107.978 28.7481 60.0053 76.0178 155 45.2523 GPRESSAVG: 302520 -61.1294 -7.24034 52.3574 -108.173 26.5298 71.304 66.1786 142.644 45.1097 TIMING: 302520 CPU: 960.7, 0.00307115/step Wall: 960.7, 0.00307115/step, 0.16847 hours remaining, 238.414062 MB of memory in use. ENERGY: 302520 4041.7457 20370.9038 14696.7701 246.0435 -203309.6816 3150.5639 117.4073 0.0000 52032.5374 -108653.7100 299.0317 -160686.2474 -108288.0044 298.4796 -97.1321 -74.0091 763438.1548 2.9990 3.5034 PRESSURE: 302560 -121.554 250.178 19.8108 281.96 -350.697 -214.729 78.5493 -157.111 -406.382 GPRESSURE: 302560 -23.9945 247.018 22.9245 239.923 -379.646 -208.54 8.03528 -147.491 -411.711 PRESSAVG: 302560 -19.104 49.938 -83.7803 25.0324 -105.752 6.87921 -30.3744 61.285 -75.252 GPRESSAVG: 302560 -15.0722 49.4301 -87.0075 26.7115 -107.242 7.29545 -18.7244 55.2156 -77.1314 TIMING: 302560 CPU: 960.823, 0.00308759/step Wall: 960.823, 0.00308759/step, 0.169337 hours remaining, 238.414062 MB of memory in use. ENERGY: 302560 3966.3149 20487.2893 14654.6865 251.4363 -202825.1625 2809.6388 118.2084 0.0000 51921.7994 -108615.7889 298.3953 -160537.5882 -108255.3993 298.7506 -292.8774 -271.7840 766139.2441 -66.7027 -66.4819 PRESSURE: 302600 -550.863 -337.644 -126.949 -197.846 -210.607 -44.1827 -121.777 0.501841 -306.545 GPRESSURE: 302600 -546.322 -299.738 -95.812 -217.335 -206.724 -13.3607 -18.0775 50.2364 -244.577 PRESSAVG: 302600 57.3131 -33.7078 -112.67 63.9771 -52.079 -140.849 -82.6066 -69.237 58.3785 GPRESSAVG: 302600 50.8417 -33.4958 -115.583 53.4488 -49.9445 -142.102 -91.1535 -53.9218 64.4748 TIMING: 302600 CPU: 960.946, 0.00307758/step Wall: 960.946, 0.00307758/step, 0.168754 hours remaining, 238.414062 MB of memory in use. ENERGY: 302600 4002.4748 20487.6912 14749.0477 222.3242 -203003.7564 2859.2580 108.7989 0.0000 51944.7511 -108629.4104 298.5272 -160574.1616 -108271.1889 298.6071 -356.0047 -332.5407 764983.8649 21.2042 21.7907 PRESSURE: 302640 -60.4873 -199.196 -0.709318 -27.763 -9.57647 -126.312 -45.8857 -117.476 -78.6988 GPRESSURE: 302640 -18.6286 -79.6579 -55.7417 11.8345 0.0533663 -170.483 -36.3665 61.7426 -75.8478 PRESSAVG: 302640 -25.9074 -170.49 24.4625 -16.0215 -0.531186 -83.2429 9.40344 -65.2818 63.3157 GPRESSAVG: 302640 -21.5229 -175.051 28.128 -3.09983 -6.04481 -87.6608 4.14667 -74.9787 64.2647 TIMING: 302640 CPU: 961.07, 0.00308493/step Wall: 961.07, 0.00308493/step, 0.169123 hours remaining, 238.414062 MB of memory in use. ENERGY: 302640 3987.0830 20527.7332 14734.9251 254.7804 -203344.3861 3237.9671 112.4100 0.0000 51965.0664 -108524.4208 298.6440 -160489.4872 -108172.1287 298.3036 -49.5875 -31.4743 764404.2219 12.2924 12.2323 PRESSURE: 302680 266.957 -87.9087 -2.9518 20.152 -119.613 142.721 -108.043 173.189 -489.449 GPRESSURE: 302680 160.166 -72.1082 130.877 30.3983 -63.4121 194.017 -175.96 83.9986 -373.46 PRESSAVG: 302680 85.4621 -146.517 -112.385 1.77407 -38.0598 81.3974 -198.256 107.381 -15.2087 GPRESSAVG: 302680 82.6076 -144.847 -112.864 -5.62472 -35.7986 90.9961 -191.962 92.0548 -15.412 TIMING: 302680 CPU: 961.193, 0.00308747/step Wall: 961.193, 0.00308747/step, 0.169228 hours remaining, 238.414062 MB of memory in use. ENERGY: 302680 4012.5180 20617.7241 14696.9785 227.1462 -203215.4515 3156.0712 123.3950 0.0000 51840.1773 -108541.4412 297.9262 -160381.6185 -108183.0805 298.6684 -114.0353 -92.2354 764943.0052 10.7312 10.4656 PRESSURE: 302720 246.427 -19.49 -103.099 -17.7371 10.9921 142.074 -127.669 94.3871 -108.415 GPRESSURE: 302720 325.679 -83.1432 -139.784 -33.6217 -33.2895 -40.3589 -76.476 -5.29454 -75.3416 PRESSAVG: 302720 75.5219 -69.2296 24.785 -19.4105 -112.798 -22.5399 -40.5845 -24.3584 -23.2405 GPRESSAVG: 302720 73.5254 -68.0864 30.8774 -20.5407 -110.988 -39.852 -43.1827 -9.64212 -22.0943 TIMING: 302720 CPU: 961.317, 0.00310355/step Wall: 961.317, 0.00310355/step, 0.170075 hours remaining, 238.414062 MB of memory in use. ENERGY: 302720 3849.5677 20547.0876 14628.2170 241.8131 -202891.6500 2853.7143 118.9823 0.0000 52093.5593 -108558.7086 299.3824 -160652.2680 -108188.1877 298.7892 49.6679 72.3492 765838.1861 -20.1721 -19.8523 PRESSURE: 302760 -144.507 -4.81868 -43.4529 -83.7098 118.822 28.3295 -39.2721 -35.111 8.53041 GPRESSURE: 302760 -162.801 -14.2427 -37.757 -121.136 135.314 53.7066 71.6804 12.4713 78.6751 PRESSAVG: 302760 -69.2758 -60.5735 -75.9177 -103.037 57.1831 84.7125 -75.8647 24.8305 -18.705 GPRESSAVG: 302760 -61.6698 -61.9349 -86.5599 -90.1055 51.8805 91.8079 -77.0445 23.1507 -21.7931 TIMING: 302760 CPU: 961.441, 0.00309507/step Wall: 961.441, 0.00309507/step, 0.169575 hours remaining, 238.414062 MB of memory in use. ENERGY: 302760 4012.4122 20653.9864 14710.9013 250.0221 -203020.4776 3024.6348 114.3189 0.0000 51719.2359 -108534.9661 297.2312 -160254.2020 -108174.3937 298.9205 -5.7184 17.0626 765735.8618 -10.2659 -10.5275 PRESSURE: 302800 -284.902 -129.452 33.9791 -220.949 -258.052 55.043 15.0218 -1.16695 -294.04 GPRESSURE: 302800 -212.024 -109.373 39.4244 -253.51 -226.504 117.562 -72.8327 -92.4468 -319.712 PRESSAVG: 302800 39.0681 17.2604 126.63 -66.3033 -87.1556 77.671 102.364 26.6984 -31.6701 GPRESSAVG: 302800 30.4144 21.0146 133.741 -75.702 -82.068 78.8916 108.049 26.5206 -30.1092 TIMING: 302800 CPU: 961.564, 0.00307411/step Wall: 961.564, 0.00307411/step, 0.168393 hours remaining, 238.414062 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: 302800 4000.0088 20466.0732 14693.0086 251.3050 -202982.2026 2871.0036 113.7533 0.0000 52122.7713 -108464.2786 299.5503 -160587.0500 -108090.2222 298.7433 -278.9976 -252.7468 765115.3106 -26.5859 -27.2543 PRESSURE: 302840 -195.591 9.90727 19.9845 -69.1707 -131.678 106.747 11.0135 73.2527 -161.387 GPRESSURE: 302840 -142.849 49.8917 -11.7359 21.7963 -109.313 108.506 -48.2075 104.067 -175.615 PRESSAVG: 302840 0.504573 21.871 15.4234 -81.2375 16.8504 13.9256 19.0644 -38.3214 -11.345 GPRESSAVG: 302840 6.8703 16.5015 12.9721 -66.6813 18.4462 9.04777 13.0872 -25.5389 -20.8708 TIMING: 302840 CPU: 961.688, 0.00308694/step Wall: 961.688, 0.00308694/step, 0.169061 hours remaining, 238.414062 MB of memory in use. ENERGY: 302840 4026.2208 20413.4948 14742.8425 238.5617 -202941.6498 2756.5079 109.2832 0.0000 52204.7927 -108449.9463 300.0217 -160654.7390 -108085.4182 299.0924 -162.8853 -142.5923 763109.3345 2.0033 1.4819 PRESSURE: 302880 66.0113 90.5445 225.338 73.7931 180.328 71.008 184.066 64.1164 -330.709 GPRESSURE: 302880 75.3304 90.1508 242.751 -31.6536 247.995 101.336 105.229 68.943 -315.83 PRESSAVG: 302880 92.3371 101.302 109.431 60.663 52.4024 52.35 77.7413 44.0526 -8.58254 GPRESSAVG: 302880 91.3765 91.3471 111.16 49.0881 48.5668 55.6227 70.3167 35.2638 -1.93219 TIMING: 302880 CPU: 961.812, 0.00310833/step Wall: 961.812, 0.00310833/step, 0.170198 hours remaining, 238.414062 MB of memory in use. ENERGY: 302880 3986.7365 20555.2016 14786.0002 259.7275 -202940.9355 2962.5261 118.0679 0.0000 51776.0755 -108496.6003 297.5578 -160272.6758 -108144.2678 299.4681 -28.1234 2.4985 763830.4558 45.3857 46.0037 PRESSURE: 302920 63.8879 370.201 -25.5912 392.684 205.384 -14.0743 -77.6865 -51.4616 -101.556 GPRESSURE: 302920 7.3398 353.664 -10.313 395.462 235.684 86.287 17.1294 -22.4412 -28.5484 PRESSAVG: 302920 -65.2862 41.9976 41.9543 44.2683 -0.15554 6.25149 -5.88792 -18.6607 -4.38862 GPRESSAVG: 302920 -61.237 54.8174 42.0447 47.8467 -5.3192 5.84954 -1.85385 -15.0589 -4.09521 TIMING: 302920 CPU: 961.936, 0.00308815/step Wall: 961.936, 0.00308815/step, 0.169059 hours remaining, 238.414062 MB of memory in use. ENERGY: 302920 4032.4585 20683.0729 14805.2289 229.0967 -203432.8025 3249.1627 118.1935 0.0000 51920.3396 -108395.2496 298.3869 -160315.5892 -108049.0556 298.6826 55.9054 71.4917 763682.6866 -23.2768 -23.5505 PRESSURE: 302960 -230.583 207.433 72.9758 203.414 -109.18 6.3648 62.0203 -65.5925 252.083 GPRESSURE: 302960 -171.297 138.113 118.628 102.351 -83.4748 -48.4693 -39.3328 -69.5504 246.72 PRESSAVG: 302960 9.88832 124.298 72.6561 136.068 9.45068 6.67526 40.2736 -43.6666 -7.93203 GPRESSAVG: 302960 3.12657 118.065 74.7223 115.757 18.8095 3.35549 39.9706 -43.0723 -12.6879 TIMING: 302960 CPU: 962.059, 0.00309844/step Wall: 962.059, 0.00309844/step, 0.169588 hours remaining, 238.414062 MB of memory in use. ENERGY: 302960 4027.2875 20614.3729 14709.2834 246.6285 -203620.4494 3552.6532 117.5988 0.0000 51862.7458 -108489.8793 298.0559 -160352.6251 -108137.4117 299.5148 -29.2264 -2.6838 765195.7926 3.8023 3.0827 PRESSURE: 303000 58.3077 -32.2248 1.02493 -50.9833 128.452 24.6276 -11.8003 -27.3278 -240.892 GPRESSURE: 303000 -11.9339 3.45374 -5.76044 3.33311 191.86 107.276 55.7188 -55.2746 -157.622 PRESSAVG: 303000 -66.8024 63.0824 64.5393 48.5837 -27.4603 22.5581 58.3394 -46.4083 -32.446 GPRESSAVG: 303000 -63.6361 58.1533 71.7084 70.9673 -27.9953 25.3273 62.3113 -50.8796 -32.42 TIMING: 303000 CPU: 962.185, 0.00314406/step Wall: 962.185, 0.00314406/step, 0.17205 hours remaining, 238.414062 MB of memory in use. ENERGY: 303000 3998.3952 20594.9877 14717.7678 241.7887 -203493.2432 3282.9618 112.4569 0.0000 52035.8180 -108509.0670 299.0506 -160544.8850 -108152.2482 299.4246 -18.0441 7.4345 766499.7542 -42.2362 -41.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 303000 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: 303040 -200.407 273.033 -62.8524 294.131 -169.977 62.7049 -103.038 94.2873 -92.241 GPRESSURE: 303040 -169.252 264.385 -18.1451 264.707 -95.7918 135.922 -66.8784 140.529 -106.158 PRESSAVG: 303040 -91.2329 -22.2648 -91.7786 -17.0902 110.044 44.5134 -112.48 27.845 -22.7751 GPRESSAVG: 303040 -82.783 -24.8019 -99.4573 -29.7931 97.0172 60.0751 -112.096 38.3012 -20.2377 TIMING: 303040 CPU: 962.396, 0.00527223/step Wall: 962.396, 0.00527223/step, 0.288449 hours remaining, 238.539062 MB of memory in use. ENERGY: 303040 4049.9448 20614.5095 14718.9080 258.8682 -203504.7278 3333.2018 109.7726 0.0000 51960.1980 -108459.3250 298.6160 -160419.5230 -108102.6625 299.6495 -154.2083 -123.7340 766255.6785 -1.3213 -2.0012 PRESSURE: 303080 39.1686 170.175 35.2741 204.926 -3.21752 18.2904 -14.9812 64.8693 -569.482 GPRESSURE: 303080 -4.65741 168.435 21.3696 226.642 93.008 -58.7965 -76.7212 127.864 -559.163 PRESSAVG: 303080 57.3043 -29.3516 -69.0919 -1.6821 -108.873 51.0773 -115.372 94.5589 15.4467 GPRESSAVG: 303080 41.8246 -20.9709 -77.9365 4.94549 -93.8466 35.9067 -108.671 82.0139 17.1483 TIMING: 303080 CPU: 962.52, 0.00310228/step Wall: 962.52, 0.00310228/step, 0.169695 hours remaining, 238.539062 MB of memory in use. ENERGY: 303080 3929.0164 20624.3158 14681.6619 240.3479 -203111.4762 3153.3017 115.6903 0.0000 51958.7450 -108408.3972 298.6076 -160367.1422 -108042.6719 299.3189 -177.8438 -156.9376 767512.1225 -12.0407 -11.6246 PRESSURE: 303120 -6.58106 -3.50231 -47.2535 39.263 20.3894 -223.543 -86.369 -156.759 -102.373 GPRESSURE: 303120 76.6407 -8.65803 -11.6065 46.5916 11.9089 -225.67 21.5064 -209.201 -118.45 PRESSAVG: 303120 2.47579 34.7679 54.6698 78.2101 -73.4902 -142.803 2.70621 -97.1106 3.89347 GPRESSAVG: 303120 10.9018 43.615 62.6973 61.9971 -83.7566 -135.894 -8.42945 -100.17 2.0661 TIMING: 303120 CPU: 962.644, 0.00309582/step Wall: 962.644, 0.00309582/step, 0.169307 hours remaining, 238.539062 MB of memory in use. ENERGY: 303120 4016.7323 20476.3918 14721.2441 261.9537 -203294.5953 3365.3949 112.6178 0.0000 51948.7265 -108391.5342 298.5500 -160340.2607 -108027.5423 298.7667 -29.5215 -9.9667 766024.8485 -22.3736 -23.5962 PRESSURE: 303160 -256.175 40.9725 -259.154 104.676 -412.784 -155.337 -253.863 -116.244 -315.002 GPRESSURE: 303160 -236.625 62.6852 -312.126 -33.3054 -368.368 -217.059 -183.568 -194.258 -271.169 PRESSAVG: 303160 145.526 -30.3314 -79.6285 20.0693 -114.178 -26.2788 -90.6078 25.6153 41.1735 GPRESSAVG: 303160 140.138 -36.4761 -81.9991 31.5611 -108.185 -43.0626 -88.9632 32.0841 43.6234 TIMING: 303160 CPU: 962.767, 0.00308307/step Wall: 962.767, 0.00308307/step, 0.168575 hours remaining, 238.539062 MB of memory in use. ENERGY: 303160 3998.2678 20390.5692 14761.3479 245.4077 -203075.4104 2945.2278 115.5281 0.0000 52192.8151 -108426.2469 299.9528 -160619.0620 -108053.8308 298.9941 -327.9868 -292.0538 766426.8914 24.1740 25.1922 PRESSURE: 303200 164.277 5.96836 -125.217 75.2387 -445.174 -44.2302 -88.6605 8.68777 1.37075 GPRESSURE: 303200 168.846 67.1117 -35.6439 134.128 -378.843 -7.42215 -153.319 50.705 -10.32 PRESSAVG: 303200 129.936 -48.2241 -133.583 27.3968 -199.902 -58.3991 -107.164 -13.2682 -37.6238 GPRESSAVG: 303200 127.088 -45.5144 -122.818 28.8802 -197.359 -52.8614 -101.419 -9.17224 -39.2813 TIMING: 303200 CPU: 962.891, 0.00310322/step Wall: 962.891, 0.00310322/step, 0.169643 hours remaining, 238.539062 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: 303200 4023.8410 20499.3573 14765.0455 282.6134 -202981.9261 2944.5090 108.6975 0.0000 51988.2187 -108369.6436 298.7770 -160357.8624 -108009.4888 299.3461 -93.1756 -73.4390 765471.4094 -35.8634 -36.5175 PRESSURE: 303240 2.43908 -231.48 50.8579 -249.773 -401.973 278.601 87.8861 307.78 -379.677 GPRESSURE: 303240 37.8586 -198.141 113.57 -222.591 -400.358 243.991 -7.4244 329.786 -346.115 PRESSAVG: 303240 85.0272 -34.982 8.90169 -14.9097 -53.0277 29.1175 50.2568 83.7599 -76.9804 GPRESSAVG: 303240 90.0929 -39.9947 1.65442 -11.7133 -58.0255 32.8913 49.5996 79.2988 -76.3542 TIMING: 303240 CPU: 963.015, 0.00309058/step Wall: 963.015, 0.00309057/step, 0.168917 hours remaining, 238.539062 MB of memory in use. ENERGY: 303240 3982.1735 20547.5567 14709.6391 237.8827 -203035.2596 2828.9576 115.0038 0.0000 52257.1831 -108356.8631 300.3227 -160614.0462 -107984.2290 299.7184 -259.7369 -236.2047 765523.9856 -14.9936 -14.7622 PRESSURE: 303280 169.505 82.4876 -40.3458 43.7486 301.916 10.1362 -35.3967 -14.7134 365.817 GPRESSURE: 303280 254.711 4.65615 54.3922 146.065 244.319 84.5507 -77.2907 -29.2181 392.535 PRESSAVG: 303280 157.337 35.4255 30.2028 4.65154 -55.7461 112.096 36.7226 109.976 -60.9837 GPRESSAVG: 303280 157.798 28.8311 31.9612 15.2331 -56.2966 114.715 33.4609 120.006 -60.7912 TIMING: 303280 CPU: 963.139, 0.00308825/step Wall: 963.139, 0.00308825/step, 0.168756 hours remaining, 238.539062 MB of memory in use. ENERGY: 303280 3991.5668 20631.2479 14666.0682 245.7879 -203267.7210 3393.1064 112.4768 0.0000 51996.3026 -108231.1644 298.8235 -160227.4671 -107865.9707 299.8770 279.0795 297.1882 763880.6323 13.5357 13.5701 PRESSURE: 303320 -217.071 142.878 323.404 121.671 -287.408 129.36 303.499 95.0322 300.678 GPRESSURE: 303320 -177 96.1934 215.222 93.8999 -171.89 248.023 205.062 93.92 237.694 PRESSAVG: 303320 -73.9549 119.613 -6.68175 77.0546 82.5329 185.053 2.58186 160.351 119.187 GPRESSAVG: 303320 -73.6519 118.777 -10.6168 69.9106 85.886 185.362 6.60812 156.645 116.251 TIMING: 303320 CPU: 963.262, 0.00307907/step Wall: 963.262, 0.00307907/step, 0.16822 hours remaining, 238.539062 MB of memory in use. ENERGY: 303320 3992.5939 20440.4695 14728.0076 234.0892 -202844.7241 3017.7264 115.0355 0.0000 52183.6536 -108133.1486 299.9002 -160316.8021 -107766.5097 299.8544 -67.9336 -37.0652 764451.3304 42.5884 42.8285 PRESSURE: 303360 -97.5167 -166.945 -55.0105 -187.292 159.542 178.927 -112.507 136.126 -192.211 GPRESSURE: 303360 -25.8694 -26.3446 86.7728 -209.835 84.1063 202.306 -29.8681 55.4498 -124.481 PRESSAVG: 303360 21.465 107.925 125.808 96.818 -142.994 124.702 79.6467 80.9877 -23.9626 GPRESSAVG: 303360 24.7057 118.257 134.949 93.1944 -149.643 123.804 75.8605 79.3698 -20.3078 TIMING: 303360 CPU: 963.385, 0.00307895/step Wall: 963.385, 0.00307896/step, 0.168179 hours remaining, 238.539062 MB of memory in use. ENERGY: 303360 3987.2296 20562.8363 14707.6689 255.6782 -202905.4460 2956.4400 110.6855 0.0000 52270.1573 -108054.7503 300.3973 -160324.9076 -107690.1099 300.1924 -43.3952 -22.0814 765518.0912 -48.4974 -48.4150 PRESSURE: 303400 297.827 107.178 132.429 92.8266 -246.849 -149.523 64.745 -220.76 330.598 GPRESSURE: 303400 271.153 46.4532 218.39 68.5285 -83.6959 -113.024 -29.1775 -140.701 269.383 PRESSAVG: 303400 32.2323 14.2795 106.59 0.000752137 -43.3657 26.7679 38.9438 -32.4818 -1.67507 GPRESSAVG: 303400 32.2465 17.834 96.308 -5.94358 -36.6632 32.2824 46.3764 -36.829 -9.04244 TIMING: 303400 CPU: 963.509, 0.00309406/step Wall: 963.509, 0.00309406/step, 0.16897 hours remaining, 238.539062 MB of memory in use. ENERGY: 303400 3976.4787 20468.0644 14695.0586 236.4601 -202717.2157 2922.4706 111.7183 0.0000 52238.6674 -108068.2975 300.2163 -160306.9649 -107698.3013 299.8133 127.1920 152.2801 765219.7601 -4.2695 -4.4864 PRESSURE: 303440 -31.5113 72.1179 -32.2779 78.9667 -22.6794 62.1053 -48.5845 11.6394 -218.369 GPRESSURE: 303440 104.283 6.7474 60.2285 185.955 -151.66 -26.8206 -66.8939 -54.3646 -170.593 PRESSAVG: 303440 28.8848 57.5974 6.48562 46.4736 -79.0317 119.643 -33.085 55.6845 34.9993 GPRESSAVG: 303440 28.532 52.5949 7.00402 56.6993 -84.4952 113.363 -34.7748 56.8619 40.4899 TIMING: 303440 CPU: 963.632, 0.00308155/step Wall: 963.632, 0.00308155/step, 0.168252 hours remaining, 238.539062 MB of memory in use. ENERGY: 303440 4044.9022 20484.0589 14786.5151 255.2928 -202930.4736 3076.2315 111.7933 0.0000 52052.0177 -108119.6621 299.1437 -160171.6797 -107762.0892 299.6635 -90.8533 -72.6569 765353.5031 -5.0492 -5.1577 PRESSURE: 303480 262.914 -153.79 158.952 -102.231 -92.4042 47.2945 137.227 6.61808 393.47 GPRESSURE: 303480 297.274 -109.975 161.725 -55.0229 52.1399 14.4619 161.658 84.2726 282.567 PRESSAVG: 303480 112.524 76.7957 39.264 111.1 -12.73 -5.15392 29.7665 -39.5175 -30.8981 GPRESSAVG: 303480 105.435 67.3258 36.8756 115.955 1.93167 -0.238189 21.5634 -39.5104 -37.2516 TIMING: 303480 CPU: 963.757, 0.00312682/step Wall: 963.757, 0.00312682/step, 0.17069 hours remaining, 238.539062 MB of memory in use. ENERGY: 303480 3966.4772 20411.1150 14770.7272 264.9606 -203233.8161 3317.0299 110.2225 0.0000 52229.5889 -108163.6948 300.1642 -160393.2837 -107794.7664 299.8592 187.9933 210.6605 764613.3191 22.9653 23.3716 PRESSURE: 303520 -61.5528 198.859 -114.384 255.131 -189.686 -169.985 -150.766 -207.29 234.747 GPRESSURE: 303520 -29.6409 265.061 -108.934 16.7524 -154.484 -132.346 -181.257 -147.689 226.214 PRESSAVG: 303520 -27.7233 -71.4741 13.8607 -14.769 12.9488 2.31405 -25.3672 -39.3869 44.2248 GPRESSAVG: 303520 -24.6717 -60.2657 17.6009 -33.7308 4.11853 -2.22272 -16.7382 -35.7749 49.5737 TIMING: 303520 CPU: 963.882, 0.00312146/step Wall: 963.882, 0.00312146/step, 0.170362 hours remaining, 238.539062 MB of memory in use. ENERGY: 303520 4002.9550 20471.5491 14713.1936 265.5218 -202553.4006 2781.7429 104.5054 0.0000 52080.3713 -108133.5614 299.3066 -160213.9328 -107776.2292 299.0612 -5.4972 14.0297 766009.3673 9.8168 9.6735 PRESSURE: 303560 -321.774 60.398 -143.069 109.505 -120.769 47.7907 -124.557 134.354 -460.468 GPRESSURE: 303560 -372.399 46.2826 -268.368 103.027 -65.732 29.6962 -75.5404 137.47 -383.472 PRESSAVG: 303560 46.9785 18.9675 -138.594 61.9372 -43.051 -45.5819 -149.351 -11.1819 -82.4609 GPRESSAVG: 303560 49.0492 18.9714 -138.198 72.1806 -44.3736 -41.3914 -142.778 -14.4823 -82.894 TIMING: 303560 CPU: 964.007, 0.00312743/step Wall: 964.007, 0.00312743/step, 0.170653 hours remaining, 238.539062 MB of memory in use. ENERGY: 303560 3957.7120 20516.2647 14747.7367 249.5082 -202473.3768 2674.8195 110.2623 0.0000 52057.8849 -108159.1884 299.1774 -160217.0734 -107798.6423 299.4747 -301.0037 -273.8677 767389.1884 -26.1778 -26.0728 PRESSURE: 303600 -213.61 80.9789 -106.3 100.65 -237.46 -67.7137 -78.1362 39.9782 -43.8935 GPRESSURE: 303600 -168.586 156.219 -61.6046 86.3155 -191.467 -88.6671 -48.1546 22.5657 -72.1406 PRESSAVG: 303600 -15.3597 -30.6808 -110.327 18.3328 -93.8611 25.0197 -81.4168 129.156 0.250184 GPRESSAVG: 303600 -22.4055 -30.9621 -111.985 26.6404 -93.7054 25.7856 -98.746 129.328 6.55512 TIMING: 303600 CPU: 964.132, 0.00311546/step Wall: 964.132, 0.00311547/step, 0.169966 hours remaining, 238.539062 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: 303600 3997.9851 20556.0107 14765.0947 254.7460 -202768.5914 2884.8128 112.7390 0.0000 51952.3224 -108244.8808 298.5707 -160197.2031 -107889.1728 298.9856 -164.9880 -144.0648 766440.7219 -36.3235 -36.5186 PRESSURE: 303640 -121.64 172.928 145.831 154.835 -204.549 -86.1182 123.524 -17.6827 -454.123 GPRESSURE: 303640 -102.323 93.9412 154.554 74.2209 -149.604 -71.7599 82.2098 39.6647 -461.115 PRESSAVG: 303640 -20.907 51.3248 18.2273 51.3521 44.83 -88.1459 17.5483 9.61125 12.3891 GPRESSAVG: 303640 -16.4261 37.5104 19.6767 43.6965 42.3697 -92.919 19.3562 -1.26309 9.63532 TIMING: 303640 CPU: 964.256, 0.00310041/step Wall: 964.256, 0.00310041/step, 0.16911 hours remaining, 238.539062 MB of memory in use. ENERGY: 303640 3981.7670 20548.2305 14724.4286 248.7469 -202667.8995 2708.3062 106.6440 0.0000 52087.6396 -108262.1367 299.3484 -160349.7763 -107892.7027 298.9332 -260.1040 -237.6808 765677.1360 12.1040 11.8596 PRESSURE: 303680 -124.156 -99.7322 -153.415 -164.868 4.61156 65.2031 -136.102 101.602 -204.73 GPRESSURE: 303680 -118.543 44.3305 -235.252 -194.22 39.2621 53.6958 -54.0823 120.557 -162.118 PRESSAVG: 303680 -35.7542 20.1337 -86.7212 -25.2667 -87.3332 0.736429 -84.4775 33.7466 0.707275 GPRESSAVG: 303680 -38.8076 33.671 -89.6337 -30.0747 -83.4115 -3.00235 -77.557 39.3059 1.02478 TIMING: 303680 CPU: 964.38, 0.0031011/step Wall: 964.38, 0.0031011/step, 0.169113 hours remaining, 238.539062 MB of memory in use. ENERGY: 303680 3968.0811 20485.4723 14714.3925 239.6348 -203105.4962 3093.4804 103.3636 0.0000 52304.6581 -108196.4134 300.5956 -160501.0715 -107840.3135 299.4792 -108.0914 -80.4663 766792.2403 -40.7934 -40.3981 PRESSURE: 303720 -17.1279 332.432 -97.2932 243.573 240.676 3.6842 -41.9265 6.24969 366.647 GPRESSURE: 303720 52.1171 270.493 -99.6999 189.366 168.756 79.0173 -53.8072 70.8174 419.685 PRESSAVG: 303720 -81.7372 147.853 -11.0579 69.6762 -12.6322 34.6454 22.3871 63.533 53.7429 GPRESSAVG: 303720 -78.272 146.186 0.673538 73.3245 -11.7424 37.7155 19.0093 71.6008 46.6054 TIMING: 303720 CPU: 964.504, 0.00310829/step Wall: 964.504, 0.00310829/step, 0.169471 hours remaining, 238.539062 MB of memory in use. ENERGY: 303720 3897.3189 20612.5869 14698.0951 243.7617 -203395.5131 3465.9986 106.4778 0.0000 52216.7586 -108154.5155 300.0904 -160371.2740 -107785.6314 299.7895 196.7317 213.5196 766349.5214 -13.5421 -14.4697 PRESSURE: 303760 -38.0596 -133.81 -236.576 -185.441 326.366 -26.6014 -150.174 -15.074 -67.8949 GPRESSURE: 303760 47.0691 -104.646 -198.687 -146.966 286.963 -27.3447 -87.421 -45.3472 -22.5401 PRESSAVG: 303760 -93.2393 54.116 -115.627 -29.0653 126.391 -4.48982 -39.0392 3.44542 -43.6691 GPRESSAVG: 303760 -94.1813 51.0013 -122.162 -30.6224 120.635 6.00622 -46.4423 1.09495 -36.8261 TIMING: 303760 CPU: 964.628, 0.00309055/step Wall: 964.628, 0.00309055/step, 0.168469 hours remaining, 238.539062 MB of memory in use. ENERGY: 303760 3876.8319 20438.9089 14766.0323 245.8939 -203277.0327 3456.9056 118.2903 0.0000 52150.4686 -108223.7012 299.7095 -160374.1698 -107864.3135 299.9187 73.4704 103.8308 766205.1413 -3.5057 -3.4574 PRESSURE: 303800 125.265 -70.2757 99.5855 -62.0078 4.41959 200.026 151.56 196.275 -210.648 GPRESSURE: 303800 84.0063 -37.3488 186.572 -117.826 57.2096 184.106 249.103 296.883 -143.326 PRESSAVG: 303800 -91.4127 -28.2322 -56.2113 -38.2594 26.8196 94.4301 17.9774 102.996 -4.986 GPRESSAVG: 303800 -88.2161 -20.3079 -48.3208 -32.1504 23.4189 89.2984 20.7056 99.0167 -7.05766 TIMING: 303800 CPU: 964.752, 0.00310478/step Wall: 964.752, 0.00310478/step, 0.169211 hours remaining, 238.539062 MB of memory in use. ENERGY: 303800 3958.3768 20510.1108 14705.4490 257.8898 -203132.9681 3083.2841 109.3447 0.0000 52284.2088 -108224.3040 300.4781 -160508.5128 -107856.0708 299.0550 -26.9879 -0.7034 766371.2561 -23.1930 -23.9516 PRESSURE: 303840 -37.4825 -29.304 -278.185 37.6745 -358.849 231.757 -290.834 181.333 -405.689 GPRESSURE: 303840 1.02264 -124.365 -295.073 37.0223 -320.061 193.868 -206.559 170.899 -390.153 PRESSAVG: 303840 50.1635 55.1399 -41.6674 80.7985 -104.247 69.6641 -11.5708 34.2086 34.1709 GPRESSAVG: 303840 45.7628 47.7397 -45.1841 77.6702 -99.6178 65.1487 -4.63444 41.6778 34.9959 TIMING: 303840 CPU: 964.876, 0.00309496/step Wall: 964.876, 0.00309496/step, 0.168641 hours remaining, 238.539062 MB of memory in use. ENERGY: 303840 3928.2364 20544.0432 14722.1947 248.0074 -202815.0445 2862.7923 99.4936 0.0000 51993.8626 -108416.4143 298.8094 -160410.2769 -108051.5770 299.5801 -267.3403 -236.3971 766557.1334 -6.6376 -6.2864 PRESSURE: 303880 25.8174 -87.2666 147.108 38.4812 -576.254 -178.208 13.1108 -231.612 -106.461 GPRESSURE: 303880 2.54545 -220.138 196.486 -49.4661 -491.153 -39.1598 -44.9815 -148.254 -94.4594 PRESSAVG: 303880 211.587 -134.658 98.1905 -30.5261 -152.358 59.3653 16.9896 -0.506412 28.3458 GPRESSAVG: 303880 209.549 -133.437 93.8801 -31.4691 -147.107 69.9787 6.59466 -4.53341 25.2568 TIMING: 303880 CPU: 965, 0.00311021/step Wall: 965, 0.00311021/step, 0.169437 hours remaining, 238.539062 MB of memory in use. ENERGY: 303880 4093.5337 20472.1884 14674.2314 245.0847 -203259.7688 3091.6744 110.4407 0.0000 52194.4530 -108378.1626 299.9622 -160572.6156 -108014.5227 299.4627 -218.9657 -194.3558 764820.1611 29.1914 29.2329 PRESSURE: 303920 187.117 -222.457 80.4679 -114.018 203.918 -62.0378 -44.6953 -65.6433 -106.839 GPRESSURE: 303920 355.929 -134.541 55.5417 -35.6042 139.277 -97.3998 -88.031 -108.742 -127.274 PRESSAVG: 303920 100.881 -94.9555 60.2913 27.7204 -4.30701 10.6367 -74.5232 -12.1674 -10.8125 GPRESSAVG: 303920 106.046 -88.494 60.0757 23.0082 -9.84342 5.6938 -70.8486 -12.3964 -11.119 TIMING: 303920 CPU: 965.124, 0.00308944/step Wall: 965.124, 0.00308944/step, 0.168271 hours remaining, 238.539062 MB of memory in use. ENERGY: 303920 3949.8894 20557.3058 14643.8464 227.8765 -202912.9708 2952.0068 110.1318 0.0000 51998.5135 -108473.4007 298.8362 -160471.9143 -108106.1004 298.8576 94.7320 122.6441 764413.8763 28.5871 28.3611 PRESSURE: 303960 8.28699 -78.5347 221.485 -32.8997 29.6756 63.4999 98.6586 116.674 -529.222 GPRESSURE: 303960 22.9412 -184.832 266.406 -24.2004 34.0979 39.2933 125.404 126.591 -470.29 PRESSAVG: 303960 140.58 -67.4349 59.2033 14.1342 -119.815 -101.956 -60.2406 -91.2184 -32.0501 GPRESSAVG: 303960 134.566 -76.0421 62.733 28.8679 -117.73 -106.601 -59.0237 -88.6735 -28.8342 TIMING: 303960 CPU: 965.248, 0.00310023/step Wall: 965.248, 0.00310023/step, 0.168825 hours remaining, 238.539062 MB of memory in use. ENERGY: 303960 4034.3955 20387.8733 14726.2432 248.9731 -203124.4566 3161.7892 110.4810 0.0000 51986.6240 -108468.0772 298.7678 -160454.7013 -108106.7018 298.6273 -163.7533 -137.7502 766057.8185 -3.7616 -3.9995 PRESSURE: 304000 195.011 47.0012 -58.0283 23.5417 348.894 84.903 -100.51 158.447 -139.622 GPRESSURE: 304000 150.798 -26.9872 -161.207 81.2292 351.218 29.9125 0.848417 92.1455 -20.7341 PRESSAVG: 304000 -87.4942 11.2773 160.926 9.92076 -93.2535 -17.3525 72.6002 52.5934 -46.3476 GPRESSAVG: 304000 -92.1595 14.0995 151.908 -2.24991 -89.5117 -15.4291 78.3496 41.8907 -45.8834 TIMING: 304000 CPU: 965.375, 0.00317865/step Wall: 965.375, 0.00317865/step, 0.17306 hours remaining, 238.539062 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: 304000 4016.5810 20552.6319 14641.9781 262.0938 -203453.1485 3432.4406 117.3038 0.0000 51956.7026 -108473.4166 298.5959 -160430.1192 -108108.2660 299.0858 134.7610 160.4272 765615.8685 -75.6984 -75.8515 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 -157.187 76.6035 115.39 13.6221 -9.13517 -66.9106 69.826 31.5002 -5.23095 GPRESSURE: 304040 -106.083 53.1003 123.392 -64.0376 -30.0629 -88.2312 150.068 39.9873 39.7781 PRESSAVG: 304040 -78.57 49.1343 -30.205 13.7813 8.71545 -88.204 -62.7028 -7.73687 66.0302 GPRESSAVG: 304040 -70.7455 43.9148 -32.0825 17.6128 4.8367 -83.6481 -58.0818 -8.4308 62.2536 TIMING: 304040 CPU: 965.576, 0.00502656/step Wall: 965.576, 0.00502655/step, 0.273612 hours remaining, 238.539062 MB of memory in use. ENERGY: 304040 4001.5724 20543.5940 14694.5909 268.8166 -203209.9668 3217.8770 107.2002 0.0000 51879.6357 -108496.6802 298.1530 -160376.3159 -108127.4655 298.8875 -57.1843 -32.1226 767007.5081 -1.2748 -1.2184 PRESSURE: 304080 139.075 -227.196 90.5337 -357.513 -342.319 -186.065 74.3269 -124.807 259.843 GPRESSURE: 304080 109.839 -216.236 133.401 -361.466 -273.873 -253.588 56.9176 -91.0827 297.539 PRESSAVG: 304080 118.496 47.3184 -0.528053 -51.9561 25.8121 -127.203 -37.3617 -25.325 -96.661 GPRESSAVG: 304080 115.768 63.318 7.84023 -51.7822 23.9844 -135.073 -39.8628 -0.832511 -93.0361 TIMING: 304080 CPU: 965.699, 0.00307617/step Wall: 965.699, 0.00307617/step, 0.167412 hours remaining, 238.539062 MB of memory in use. ENERGY: 304080 3929.3053 20570.9245 14769.2031 262.9959 -203278.2184 3216.0203 102.8682 0.0000 51898.1758 -108528.7254 298.2595 -160426.9012 -108159.3604 298.8590 18.8662 44.5016 766368.1640 15.8825 15.5721 PRESSURE: 304120 -90.7432 114.68 233.175 -3.26929 -180.546 70.2801 160.449 73.7733 -4.85534 GPRESSURE: 304120 11.6929 198.099 197.976 22.1619 -165.332 62.5128 171.657 110.766 -41.4615 PRESSAVG: 304120 65.2714 120.818 124.818 -14.951 -28.6593 -74.6923 80.9502 -36.459 -46.9132 GPRESSAVG: 304120 67.1533 118.654 126.382 -16.3276 -26.3933 -77.575 77.8407 -44.3405 -49.4353 TIMING: 304120 CPU: 965.823, 0.00309741/step Wall: 965.823, 0.00309741/step, 0.168534 hours remaining, 238.539062 MB of memory in use. ENERGY: 304120 4038.6592 20433.3143 14691.8876 251.7921 -203399.8147 3131.1919 103.6348 0.0000 52235.1404 -108514.1944 300.1961 -160749.3348 -108146.8065 299.0751 -92.0481 -65.0336 765981.8107 -3.4337 -2.8918 PRESSURE: 304160 -98.3974 63.9687 -291.848 15.8176 -144.565 96.282 -303.571 42.353 -252.513 GPRESSURE: 304160 -53.5692 -31.7136 -202.757 -7.32095 -118.562 131.009 -306.787 -41.4302 -256.824 PRESSAVG: 304160 -39.1445 33.3784 -43.2686 -47.7974 -42.2931 99.8048 -94.1183 69.9556 -41.96 GPRESSAVG: 304160 -42.1999 26.6732 -40.8954 -46.6772 -42.0375 105.692 -94.5003 60.1913 -41.6925 TIMING: 304160 CPU: 965.946, 0.00308498/step Wall: 965.946, 0.00308498/step, 0.167823 hours remaining, 238.539062 MB of memory in use. ENERGY: 304160 3995.6044 20480.2751 14745.0784 255.0155 -202673.3267 2743.9564 104.5217 0.0000 51789.0488 -108559.8264 297.6324 -160348.8753 -108192.1716 298.8617 -165.1584 -142.9849 766786.6385 -41.1326 -41.9766 PRESSURE: 304200 -115.213 -94.1103 -50.8296 -123.407 79.3721 -98.2718 -48.3121 -183.364 12.6664 GPRESSURE: 304200 -7.65542 -96.5455 -143.802 -53.5074 104.86 -91.3638 53.4989 -239.031 -45.1767 PRESSAVG: 304200 -116.522 -33.3387 -98.2014 -66.3843 -12.8038 -0.69654 -95.9961 -82.8425 74.1877 GPRESSAVG: 304200 -113.92 -21.4825 -102.293 -74.5302 -14.7814 -0.115769 -97.6785 -76.8057 74.2882 TIMING: 304200 CPU: 966.07, 0.00308963/step Wall: 966.07, 0.00308963/step, 0.168042 hours remaining, 238.539062 MB of memory in use. ENERGY: 304200 3969.5862 20530.2645 14732.9903 239.8015 -203158.4710 3149.7316 112.7097 0.0000 51823.9248 -108599.4624 297.8328 -160423.3872 -108237.3473 298.2511 -7.7250 17.3425 765547.1442 -18.3795 -18.1378 PRESSURE: 304240 -202.921 -1.09649 -185.818 12.9795 -207.588 -195.03 -158.41 -266.624 -362.986 GPRESSURE: 304240 -196.333 -68.4142 -162.291 49.1691 -196.194 -85.6787 -34.7911 -195.047 -306.615 PRESSAVG: 304240 -32.493 -7.55044 29.5315 -17.834 41.3944 -79.6068 54.7865 -156.527 -0.188489 GPRESSAVG: 304240 -37.2128 -9.04246 29.9377 -18.277 43.141 -77.5551 62.8737 -162.361 2.72659 TIMING: 304240 CPU: 966.194, 0.00310418/step Wall: 966.194, 0.00310417/step, 0.168798 hours remaining, 238.539062 MB of memory in use. ENERGY: 304240 4011.6772 20384.3790 14707.4572 224.1046 -202948.8848 2874.2222 112.2540 0.0000 51939.7835 -108695.0070 298.4986 -160634.7906 -108327.1152 298.2819 -257.8318 -233.0471 765369.3356 2.9043 2.8849 PRESSURE: 304280 218.643 153.226 55.8176 172.679 -254.629 -8.96728 107.107 -64.2689 -418.495 GPRESSURE: 304280 237.987 156.451 28.4634 65.2876 -242.048 -41.0699 167.386 -126.16 -378.405 PRESSAVG: 304280 24.3363 19.3791 -59.3369 41.1557 -89.3321 -9.23059 -28.6954 -77.6699 -34.2794 GPRESSAVG: 304280 36.4351 5.56895 -61.4669 39.3079 -96.3637 -15.9277 -42.962 -78.1161 -38.3679 TIMING: 304280 CPU: 966.317, 0.00306502/step Wall: 966.317, 0.00306502/step, 0.166635 hours remaining, 238.539062 MB of memory in use. ENERGY: 304280 3973.5141 20542.3822 14728.2968 243.0895 -203034.0450 3022.7634 114.7335 0.0000 51718.7675 -108690.4980 297.2285 -160409.2655 -108329.1546 297.9566 -151.4936 -127.4887 765601.2670 -33.0917 -32.7655 LDB: ============= START OF LOAD BALANCING ============== 979.512 LDB: ============== END OF LOAD BALANCING =============== 979.512 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 979.514 PRESSURE: 304320 -153.505 -148.557 239.401 -130.431 -473.418 62.0367 278.752 65.8334 -127.826 GPRESSURE: 304320 -79.7568 -62.3746 325.309 -82.1275 -377.852 129.751 242.208 1.51043 -221.284 PRESSAVG: 304320 116.275 -61.5934 -11.9494 -43.6259 5.98552 29.6845 41.2307 1.6197 -24.8256 GPRESSAVG: 304320 112.341 -45.1818 -14.4812 -40.5104 8.61255 29.2746 51.7764 7.37116 -22.7977 TIMING: 304320 CPU: 966.443, 0.00315681/step Wall: 966.443, 0.00315681/step, 0.17159 hours remaining, 240.195312 MB of memory in use. ENERGY: 304320 3994.6355 20464.7528 14711.7897 249.4629 -203235.3912 3035.0988 112.4752 0.0000 51964.6108 -108702.5656 298.6413 -160667.1763 -108344.0644 298.5174 -251.5828 -226.2976 765254.5406 32.4783 32.7186 PRESSURE: 304360 183.613 121.643 4.12677 87.9685 149.052 26.2221 3.64608 109.426 299.245 GPRESSURE: 304360 244.573 121.412 -28.4911 31.7441 58.2959 -43.8237 -26.8677 237.615 405.36 PRESSAVG: 304360 49.1833 -9.21874 36.825 -21.3411 -90.2133 -97.4507 64.9638 -44.966 28.3635 GPRESSAVG: 304360 45.5599 -24.2839 36.7245 -14.1193 -86.7891 -94.558 68.909 -45.1326 29.1706 TIMING: 304360 CPU: 966.567, 0.00309954/step Wall: 966.567, 0.00309954/step, 0.168443 hours remaining, 240.195312 MB of memory in use. ENERGY: 304360 3978.3927 20512.1121 14699.9238 276.2318 -203532.0985 3310.3895 114.7192 0.0000 52011.5526 -108628.7769 298.9111 -160640.3295 -108276.2966 299.1715 210.6368 236.0763 762764.1676 -4.2222 -4.0195 LDB: ============= START OF LOAD BALANCING ============== 979.825 LDB: Largest compute 6972 load 0.029542 is 15.1% of average load 0.195904 LDB: Average compute 0.004376 is 2.2% of average load 0.195904 LDB: TIME 979.828 LOAD: AVG 0.195904 MAX 0.2145 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.195 MB LDB: TIME 979.828 LOAD: AVG 0.195904 MAX 0.2145 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.195 MB LDB: TIME 979.829 LOAD: AVG 0.195904 MAX 0.2145 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.195 MB LDB: ============== END OF LOAD BALANCING =============== 979.831 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 979.835 PRESSURE: 304400 -179.997 -39.1434 253.214 -60.9777 44.0878 61.2082 152.049 114.408 128.867 GPRESSURE: 304400 -136.697 43.6385 156.117 -1.2716 38.0089 51.2683 200.194 142.63 203.052 PRESSAVG: 304400 -6.48455 -35.9555 91.4114 -64.8549 84.9712 4.7811 37.2099 77.5956 1.95754 GPRESSAVG: 304400 -4.33235 -21.7833 98.4278 -67.6109 80.5797 6.16649 21.124 78.5712 5.4753 TIMING: 304400 CPU: 966.702, 0.00339172/step Wall: 966.702, 0.00339171/step, 0.184283 hours remaining, 238.906250 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: 304400 3942.5744 20542.1834 14695.4686 240.2028 -202789.8473 2720.5330 108.4575 0.0000 51922.7691 -108617.6585 298.4009 -160540.4276 -108248.6967 299.4198 -2.3475 34.7880 765573.1382 26.8147 27.2409 PRESSURE: 304440 -120.605 -165.754 -135.281 -213.673 -25.5906 -95.353 -272.982 -79.3854 -131.825 GPRESSURE: 304440 -92.6843 -182.413 1.63164 -235.854 17.7092 -64.7195 -250.485 -177.402 -127.162 PRESSAVG: 304440 -64.1853 -16.9945 118.247 -52.3337 -23.964 29.7633 -16.6927 68.4229 -86.5071 GPRESSAVG: 304440 -68.8026 -15.9642 118.671 -55.5523 -17.474 26.4376 -11.6344 64.9529 -88.0841 TIMING: 304440 CPU: 966.827, 0.00311114/step Wall: 966.827, 0.00311115/step, 0.169004 hours remaining, 239.367188 MB of memory in use. ENERGY: 304440 3975.9854 20480.7342 14714.7980 241.0839 -202826.8238 2677.2543 109.5194 0.0000 51904.8552 -108722.5933 298.2979 -160627.4486 -108348.8912 298.0748 -92.6733 -67.3789 765014.2481 -58.2188 -58.1202 PRESSURE: 304480 -158.635 123.697 -93.4627 86.3442 -79.4328 -179.418 -167.095 -152.538 -30.8962 GPRESSURE: 304480 -124.67 131.379 -192.714 168.532 -40.4642 -125.272 -170.723 -181.939 -17.4609 PRESSAVG: 304480 11.8752 77.5071 94.2259 39.4884 -2.52669 -83.7575 -14.594 -80.3758 -28.5502 GPRESSAVG: 304480 16.8 62.52 91.4695 41.9453 -4.25731 -77.4122 -7.48812 -78.1419 -29.9404 TIMING: 304480 CPU: 966.953, 0.00315424/step Wall: 966.953, 0.00315424/step, 0.17131 hours remaining, 239.367188 MB of memory in use. ENERGY: 304480 4015.3814 20462.5184 14692.3627 254.4852 -203232.8860 3044.4439 106.2097 0.0000 51868.8616 -108788.6232 298.0911 -160657.4848 -108438.8177 298.2326 -89.6548 -60.8651 764759.5536 -6.4006 -5.7992 PRESSURE: 304520 -274.756 242.306 -15.9439 179.346 -340.705 142.976 -13.5486 132.011 -255.902 GPRESSURE: 304520 -227.225 293.604 -44.1561 66.8637 -252.926 160.83 -10.6096 96.6351 -316.218 PRESSAVG: 304520 -139.904 22.8142 -21.6673 -31.8585 132.79 -30.5215 -59.1658 -9.5885 93.8288 GPRESSAVG: 304520 -140.37 30.9979 -14.0483 -35.4857 133.305 -30.7751 -71.228 -12.5398 92.612 TIMING: 304520 CPU: 967.078, 0.00312176/step Wall: 967.078, 0.00312176/step, 0.169512 hours remaining, 239.625000 MB of memory in use. ENERGY: 304520 4028.0162 20520.8193 14725.1545 238.0468 -203112.7027 2938.4597 104.6104 0.0000 51863.2608 -108694.3350 298.0589 -160557.5958 -108339.9246 298.6878 -290.4544 -265.4563 765460.1323 28.9050 28.5155 PRESSURE: 304560 146.584 41.7217 -118.534 52.818 117.999 -53.7286 -79.9712 -57.6221 -286.213 GPRESSURE: 304560 106.869 73.0848 -207.705 62.6342 123.51 -38.1756 26.0361 -85.0383 -176.145 PRESSAVG: 304560 85.9308 39.8014 -15.9951 7.75078 -11.3624 3.87014 7.02859 -16.6862 -41.3731 GPRESSAVG: 304560 92.2085 44.1876 -22.7315 11.9678 -17.6053 2.28141 6.06335 -23.4284 -39.9382 TIMING: 304560 CPU: 967.202, 0.00310604/step Wall: 967.202, 0.00310604/step, 0.168624 hours remaining, 239.625000 MB of memory in use. ENERGY: 304560 3964.6259 20593.9231 14692.5658 250.7775 -202970.7350 3030.3720 107.6502 0.0000 51665.4727 -108665.3478 296.9222 -160330.8206 -108313.5859 298.4933 -7.2099 18.0781 765279.0066 11.0651 11.5550 PRESSURE: 304600 -24.6609 58.2559 144.346 91.5873 81.2021 44.998 221.872 72.6374 491.707 GPRESSURE: 304600 71.0313 54.8981 112.131 87.6451 59.4204 101.96 186.366 94.9437 490.792 PRESSAVG: 304600 -22.2339 -61.4027 -24.6899 -30.903 45.045 31.5853 39.3196 35.0531 46.5598 GPRESSAVG: 304600 -30.5139 -77.4012 -29.733 -28.6193 51.3783 34.0971 55.7281 43.7305 50.3057 TIMING: 304600 CPU: 967.326, 0.00309452/step Wall: 967.326, 0.00309452/step, 0.167964 hours remaining, 239.625000 MB of memory in use. ENERGY: 304600 4061.5153 20358.4723 14764.4307 251.2969 -202918.1755 2937.3900 113.7512 0.0000 51864.6487 -108566.6705 298.0668 -160431.3192 -108207.4372 297.9916 182.7495 207.0813 765968.2588 23.1236 23.7234 PRESSURE: 304640 400.347 103.995 -235.022 137.02 -203.718 91.1984 -200.68 155.449 -310.551 GPRESSURE: 304640 448.321 72.9889 -192.618 128.505 -172.434 33.2776 -143.043 149.642 -306.269 PRESSAVG: 304640 167.382 -162.38 -104.544 -122.758 -119.106 68.3095 -40.2749 122.161 -38.4406 GPRESSAVG: 304640 171.966 -153.76 -102.378 -119.109 -117.935 61.4537 -46.05 116.967 -43.9939 TIMING: 304640 CPU: 967.45, 0.00310356/step Wall: 967.45, 0.00310356/step, 0.16842 hours remaining, 239.625000 MB of memory in use. ENERGY: 304640 4022.6300 20390.2570 14742.5290 234.6220 -203463.3706 3251.9986 106.5204 0.0000 52097.3185 -108617.4951 299.4040 -160714.8136 -108254.6338 298.9711 -37.9741 -10.1271 765394.4742 3.2782 3.3455 PRESSURE: 304680 4.9162 97.038 -130.022 123.735 -115.054 88.6129 -163.19 213.805 82.3233 GPRESSURE: 304680 64.1015 104.928 -113.629 105.908 -75.5271 18.2233 -195.915 160.221 31.3689 PRESSAVG: 304680 72.4992 15.0991 -43.3165 43.9299 -167.848 9.81432 -43.6909 84.4857 24.42 GPRESSAVG: 304680 67.4359 18.3361 -40.4812 36.2281 -165.302 11.7385 -48.6597 91.4859 27.1621 TIMING: 304680 CPU: 967.574, 0.0031087/step Wall: 967.574, 0.00310871/step, 0.168665 hours remaining, 239.828125 MB of memory in use. ENERGY: 304680 3960.9576 20547.4060 14748.2008 249.4300 -202960.2085 2895.9752 109.7505 0.0000 51795.7855 -108652.7028 297.6711 -160448.4883 -108296.7377 298.2997 -9.2715 6.6478 765908.6994 -23.6431 -23.5679 PRESSURE: 304720 -128.712 -125.965 -26.5714 -118.841 272.101 -157.817 -66.0778 -52.7934 168.152 GPRESSURE: 304720 -125.952 -190.362 32.6923 -0.806404 331.176 -185.599 -4.03718 54.8039 199.566 PRESSAVG: 304720 22.4678 -109.121 -80.4504 -94.3149 91.449 -29.7265 -128.998 108.777 -54.0612 GPRESSAVG: 304720 23.8155 -120.936 -79.6524 -97.6155 93.7803 -33.9334 -125.548 107.689 -58.5184 TIMING: 304720 CPU: 967.699, 0.00312595/step Wall: 967.699, 0.00312595/step, 0.169565 hours remaining, 239.828125 MB of memory in use. ENERGY: 304720 4011.4650 20488.2465 14713.3235 229.8278 -203325.1867 3094.5773 107.9908 0.0000 52068.4986 -108611.2572 299.2384 -160679.7559 -108255.4367 299.4120 103.8471 134.9297 764944.4787 19.9519 19.6924 PRESSURE: 304760 21.8621 203.412 -64.728 222.767 17.5521 -21.8673 -66.3476 2.82792 -71.0713 GPRESSURE: 304760 65.816 142.736 -101.152 149.445 -60.8246 -1.07109 1.19537 117.453 34.8181 PRESSAVG: 304760 -7.41807 -43.0791 39.5329 -30.2011 -1.22188 -100.356 14.8957 -44.4907 51.3677 GPRESSAVG: 304760 -9.18966 -49.8414 30.0802 -20.1557 -7.77581 -97.6702 23.3921 -34.8562 59.4548 TIMING: 304760 CPU: 967.824, 0.00311791/step Wall: 967.824, 0.00311792/step, 0.169095 hours remaining, 239.828125 MB of memory in use. ENERGY: 304760 3931.8037 20563.9955 14750.1482 250.7380 -203131.4918 2980.1894 107.7259 0.0000 51918.9341 -108627.9571 298.3788 -160546.8911 -108263.9836 298.6718 -10.5524 13.2698 766282.5143 14.2426 14.1631 PRESSURE: 304800 -47.8036 -32.6451 -11.6984 -18.9498 -310.526 -84.3641 57.0668 -97.5659 130.58 GPRESSURE: 304800 -67.0913 28.8737 68.8207 27.2501 -127.485 -81.0046 46.0459 -229.458 44.0773 PRESSAVG: 304800 47.4847 16.9734 0.267776 31.13 -46.9452 -57.5275 37.5572 -54.1838 16.3034 GPRESSAVG: 304800 52.6482 40.2313 5.20471 27.0181 -41.6948 -58.317 21.4664 -67.8081 5.33174 TIMING: 304800 CPU: 967.949, 0.00310978/step Wall: 967.949, 0.00310978/step, 0.168619 hours remaining, 239.828125 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: 304800 3952.0540 20480.6741 14639.9662 250.5027 -202873.1182 2943.7037 103.7708 0.0000 51895.1626 -108607.2841 298.2422 -160502.4467 -108242.5154 298.2572 -75.9165 -50.1662 765593.7323 5.6143 5.4284 PRESSURE: 304840 -40.5657 -323.222 176.679 -307.734 315.35 -286.159 259.26 -336.136 246.07 GPRESSURE: 304840 10.3373 -273.023 39.2378 -340.609 249.929 -293.092 185.736 -281.74 339.348 PRESSAVG: 304840 110.031 -47.5746 -71.8681 -29.6047 51.4788 -86.3415 11.9592 -112.248 12.2691 GPRESSAVG: 304840 106.218 -59.4645 -79.3523 -26.0723 46.1077 -85.8448 31.5394 -113.109 22.9455 TIMING: 304840 CPU: 968.072, 0.00308936/step Wall: 968.072, 0.00308936/step, 0.167477 hours remaining, 239.843750 MB of memory in use. ENERGY: 304840 4020.0993 20362.1302 14654.7294 255.3584 -203557.7359 3397.2061 105.7078 0.0000 52192.8876 -108569.6173 299.9532 -160762.5049 -108203.5816 299.2644 173.6182 199.8717 764368.3280 57.9261 58.4238 PRESSURE: 304880 294.829 -32.4627 -327.381 -22.2863 87.8631 68.2657 -233.186 55.5704 200.954 GPRESSURE: 304880 239.495 -59.3007 -293.27 49.5877 194.839 28.3029 -100.834 94.7725 242.062 PRESSAVG: 304880 61.8812 -85.8642 -57.9287 -71.4304 -4.59717 -140.499 30.6894 -183.781 57.8406 GPRESSAVG: 304880 62.3576 -81.7855 -44.1062 -69.8754 -1.9733 -144.201 16.1843 -186.271 53.0258 TIMING: 304880 CPU: 968.196, 0.00310603/step Wall: 968.196, 0.00310603/step, 0.168347 hours remaining, 239.843750 MB of memory in use. ENERGY: 304880 3971.3221 20323.3510 14705.1645 255.8937 -203232.5370 3129.2992 108.2649 0.0000 52064.0848 -108675.1568 299.2130 -160739.2416 -108305.8779 298.5250 194.5485 225.4651 764884.9824 38.3749 37.8033 PRESSURE: 304920 -119.846 11.859 -49.0305 11.3299 -324.194 -55.9291 46.7856 -38.9501 -79.8545 GPRESSURE: 304920 -90.9541 -27.3881 -37.766 -14.4753 -237.807 55.1012 103.639 -87.8421 -120.239 PRESSAVG: 304920 -0.839724 -36.8669 -72.713 -39.3298 46.4939 -133.292 21.5802 -112.748 5.46066 GPRESSAVG: 304920 0.767277 -40.3393 -82.6948 -45.2386 45.7791 -122.108 31.2046 -109.23 5.60977 TIMING: 304920 CPU: 968.32, 0.00307777/step Wall: 968.32, 0.00307777/step, 0.166781 hours remaining, 239.843750 MB of memory in use. ENERGY: 304920 4021.9397 20350.6418 14715.0585 242.0550 -203242.6434 3165.4395 106.4797 0.0000 51933.7477 -108707.2816 298.4640 -160641.0293 -108346.5435 298.2210 -174.6317 -149.6666 764666.4641 17.0383 17.3854 PRESSURE: 304960 -210.665 87.145 -142.506 108.297 -119.717 89.3297 -40.3962 26.4834 -178.045 GPRESSURE: 304960 -191.588 111.699 -117.137 119.838 -98.7224 26.8428 63.4718 10.8393 -132.678 PRESSAVG: 304960 -28.9913 20.6739 -111.817 33.6878 -37.7851 32.0239 -8.43268 19.2544 9.75044 GPRESSAVG: 304960 -30.4815 28.2067 -105.316 34.8457 -34.859 29.2764 -15.5689 19.3514 10.3985 TIMING: 304960 CPU: 968.443, 0.00309899/step Wall: 968.443, 0.00309899/step, 0.167896 hours remaining, 239.843750 MB of memory in use. ENERGY: 304960 3969.1085 20576.7970 14758.6360 249.9596 -203057.7717 2908.3119 112.4877 0.0000 51628.5764 -108853.8946 296.7101 -160482.4710 -108490.8331 298.3469 -169.4757 -140.9961 763804.4011 -19.0087 -18.3140 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 305000 362.375 -39.4903 -117.685 -30.7659 -9.28372 109.373 -97.1108 -45.8261 -154.163 GPRESSURE: 305000 414.127 -48.8027 -277.487 -75.6612 -0.352394 -8.76683 -59.631 -72.322 -138.888 PRESSAVG: 305000 142.66 55.2043 -78.4448 75.3333 -65.8152 76.8585 -10.1547 -53.6187 99.2744 GPRESSAVG: 305000 142.106 46.4769 -83.7007 74.1108 -62.8385 79.0782 -8.06604 -58.4615 99.5729 TIMING: 305000 CPU: 968.607, 0.00407605/step Wall: 968.607, 0.00407605/step, 0.220786 hours remaining, 239.843750 MB of memory in use. ENERGY: 305000 3984.5478 20464.8468 14709.9465 259.6408 -203566.2785 3185.4546 115.6029 0.0000 52043.7175 -108802.5217 299.0960 -160846.2391 -108455.1216 298.3237 66.3094 91.6287 762284.7313 58.7066 59.6134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 305040 1.29713 145.398 -101.608 114.412 -86.1654 304.934 -87.4311 141.326 139.579 GPRESSURE: 305040 125.535 147.975 -29.0796 137.805 -101.096 328.861 -152.943 109.386 114.554 PRESSAVG: 305040 -15.2044 117.562 -78.2328 107.591 -34.0512 139.012 -69.3157 -17.8819 -48.3542 GPRESSAVG: 305040 -9.4263 126.454 -79.239 103.176 -39.2628 130.234 -68.2238 -8.45352 -49.3368 TIMING: 305040 CPU: 968.767, 0.0040187/step Wall: 968.767, 0.0040187/step, 0.217635 hours remaining, 239.843750 MB of memory in use. ENERGY: 305040 3970.1305 20343.4395 14688.8689 256.8429 -202936.3186 2890.9272 111.5479 0.0000 51798.2376 -108876.3241 297.6852 -160674.5617 -108514.4842 298.2248 18.2367 46.3312 764470.6197 -32.5366 -32.6753 PRESSURE: 305080 135.962 -3.58342 -268.564 -26.3148 154.028 -43.1532 -311.6 -97.7797 101.8 GPRESSURE: 305080 189.147 43.353 -222.447 -5.39947 233.233 -37.8289 -302.593 -139.212 56.7278 PRESSAVG: 305080 39.0798 69.3259 -146.277 35.3534 -134.765 128.611 -154.903 13.2673 4.84288 GPRESSAVG: 305080 40.7145 61.8177 -136.137 46.55 -130.908 127.482 -159.787 10.4627 -0.457849 TIMING: 305080 CPU: 968.891, 0.00309294/step Wall: 968.891, 0.00309294/step, 0.167466 hours remaining, 239.843750 MB of memory in use. ENERGY: 305080 4020.1326 20353.1614 14655.4375 249.7016 -203196.4022 3109.6014 119.0571 0.0000 51857.0853 -108832.2253 298.0234 -160689.3106 -108471.2111 297.7289 130.5968 159.7028 763523.2294 -30.2808 -30.2170 PRESSURE: 305120 -1.90113 -121.979 -33.423 -110.003 -150.063 162.052 -93.6173 139.282 -171.612 GPRESSURE: 305120 -2.70083 -98.0928 -4.67446 41.4415 -192.601 248.628 -56.3379 99.1406 -49.9572 PRESSAVG: 305120 9.47892 42.2733 38.3511 40.2049 32.9358 21.0248 -16.7485 -32.0619 29.0606 GPRESSAVG: 305120 3.69145 46.2557 35.3508 38.8966 31.1236 29.6705 -14.2879 -39.3117 36.9592 TIMING: 305120 CPU: 969.015, 0.0031025/step Wall: 969.015, 0.0031025/step, 0.167949 hours remaining, 239.828125 MB of memory in use. ENERGY: 305120 4063.7908 20433.6921 14655.3231 234.9769 -203534.6561 2986.9513 127.0590 0.0000 52183.9261 -108848.9370 299.9017 -161032.8631 -108499.2690 298.6750 -107.8587 -81.7531 763314.1097 23.8251 23.9248 PRESSURE: 305160 39.1534 -157.516 -159.799 -122.158 -256.708 -111.135 -161.722 -93.2583 80.1868 GPRESSURE: 305160 134.04 -85.2628 -151.241 -295.222 -171.872 -118.258 -172.774 -186.154 -26.4255 PRESSAVG: 305160 192.44 -26.3208 -63.1918 0.264118 -107.723 48.2683 -100.667 53.2303 5.2111 GPRESSAVG: 305160 192.479 -21.4006 -65.9322 -11.8095 -99.7435 44.8988 -97.8129 57.5729 -1.35929 TIMING: 305160 CPU: 969.139, 0.00309767/step Wall: 969.139, 0.00309767/step, 0.167653 hours remaining, 239.828125 MB of memory in use. ENERGY: 305160 3962.5671 20425.6432 14718.3509 236.7657 -203444.6777 3252.5163 127.8133 0.0000 51917.2220 -108803.7991 298.3690 -160721.0211 -108439.0633 299.2378 -45.7893 -21.4192 763270.0217 29.9761 30.4587 PRESSURE: 305200 74.8235 -54.7261 -55.7149 -6.8961 -135.606 97.384 -74.1001 190.955 104.396 GPRESSURE: 305200 56.9316 -137.873 20.3785 75.3312 -75.0574 81.8387 -74.0933 133.599 142.413 PRESSAVG: 305200 3.28705 -35.0175 12.7474 8.90517 16.3066 3.26484 19.4912 58.505 61.6708 GPRESSAVG: 305200 4.78851 -42.919 10.7235 7.7237 7.52534 1.09744 14.3316 50.1925 67.9134 TIMING: 305200 CPU: 969.263, 0.00310347/step Wall: 969.263, 0.00310348/step, 0.167932 hours remaining, 239.828125 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: 305200 3902.4371 20420.6285 14712.6770 231.8975 -203662.7513 3305.4361 120.9087 0.0000 52166.8728 -108801.8936 299.8037 -160968.7663 -108430.2067 299.1159 14.5376 41.4291 764517.5196 27.0882 26.7424 PRESSURE: 305240 161.173 -279.495 89.4405 -266.346 308.034 -371.197 65.5337 -237.082 13.3712 GPRESSURE: 305240 206.777 -265.611 163.934 -147.189 359.57 -360.709 77.5479 -56.0923 5.7959 PRESSAVG: 305240 -2.31271 -132.106 70.8513 -96.5337 81.9267 -2.38029 37.0143 108.429 -57.3705 GPRESSAVG: 305240 -0.928976 -137.43 67.5499 -88.5169 78.0899 -0.167539 36.0756 120.152 -55.9971 TIMING: 305240 CPU: 969.386, 0.00308072/step Wall: 969.386, 0.00308071/step, 0.166667 hours remaining, 239.828125 MB of memory in use. ENERGY: 305240 3992.8969 20473.1748 14678.2994 249.8967 -203191.4340 3050.6115 115.0271 0.0000 51897.7232 -108733.8044 298.2569 -160631.5276 -108385.2663 299.1449 160.8594 190.7143 763701.9042 7.4145 7.0546 PRESSURE: 305280 -128.988 144.556 -130.087 104.551 148.422 56.1605 -125.035 102.494 80.3616 GPRESSURE: 305280 -19.5126 120.318 -198.345 109.972 128.675 52.7347 -110.205 50.6632 71.5624 PRESSAVG: 305280 -64.8643 -59.8775 -11.1851 -73.1862 112.307 -33.0133 -21.2754 53.6762 70.7431 GPRESSAVG: 305280 -68.2068 -52.2524 -3.54094 -76.8736 115.536 -33.654 -16.5804 49.754 70.244 TIMING: 305280 CPU: 969.511, 0.00310977/step Wall: 969.511, 0.00310978/step, 0.168204 hours remaining, 239.828125 MB of memory in use. ENERGY: 305280 3985.8552 20483.6343 14732.1220 263.7499 -203102.8633 3033.0556 110.1119 0.0000 51829.9419 -108664.3925 297.8674 -160494.3345 -108321.1004 298.2754 33.2653 60.2415 763822.4931 39.3951 39.1910 PRESSURE: 305320 81.8838 -42.9463 -32.6287 -57.3995 -27.1258 -178.531 37.654 -255.68 307.17 GPRESSURE: 305320 110.424 -95.6443 -50.295 42.3938 55.4655 -168.861 16.2053 -275.783 268.016 PRESSAVG: 305320 -80.6252 55.3188 -18.1 28.0932 -12.0034 -83.3292 17.9372 -93.1093 -36.2331 GPRESSAVG: 305320 -81.7984 52.9449 -19.4253 31.3586 -11.3507 -76.462 10.5346 -96.3266 -35.0805 TIMING: 305320 CPU: 969.635, 0.00311411/step Wall: 969.635, 0.00311411/step, 0.168404 hours remaining, 239.828125 MB of memory in use. ENERGY: 305320 3946.7777 20528.1129 14697.5313 252.6820 -203330.8093 3049.3490 112.8187 0.0000 52102.7579 -108640.7799 299.4353 -160743.5378 -108286.6328 298.5371 120.6426 144.6351 763717.5288 -42.9539 -42.7432 PRESSURE: 305360 243.678 39.0297 -9.25548 27.0217 314.108 2.60243 56.8108 -103.765 -147.226 GPRESSURE: 305360 183.135 -54.0352 -5.90195 100.105 317.165 42.7559 78.2294 -209.673 -9.56878 PRESSAVG: 305360 32.3294 -25.3671 -75.8833 -43.6073 -59.5716 2.81934 3.17694 -98.1553 12.7143 GPRESSAVG: 305360 33.9351 -26.8307 -77.3591 -43.9794 -59.6108 -3.79516 17.3228 -97.9737 11.0646 TIMING: 305360 CPU: 969.76, 0.00310543/step Wall: 969.76, 0.00310543/step, 0.1679 hours remaining, 239.828125 MB of memory in use. ENERGY: 305360 3976.9420 20462.0350 14681.1804 268.7848 -203649.1798 3346.4310 109.2482 0.0000 52080.7405 -108723.8178 299.3087 -160804.5583 -108364.8103 298.7446 136.8534 163.5771 762812.8867 -4.8427 -4.8703 PRESSURE: 305400 -138.563 -106.179 -31.5024 -80.924 -26.5624 -86.2787 3.73909 -135.792 -94.3532 GPRESSURE: 305400 -152.576 -35.2757 -41.0926 -91.9905 67.9034 -19.2324 47.2217 -15.0387 -106.075 PRESSAVG: 305400 2.98967 -37.7284 -56.9969 -25.1397 71.5855 53.048 -1.77951 -24.3582 -32.1804 GPRESSAVG: 305400 1.21759 -47.7218 -56.1191 -18.5751 71.8875 53.9192 -11.9145 -13.2212 -30.4975 TIMING: 305400 CPU: 969.884, 0.00312382/step Wall: 969.884, 0.00312382/step, 0.16886 hours remaining, 239.828125 MB of memory in use. ENERGY: 305400 4034.9585 20423.7390 14697.9604 239.2117 -203054.9738 2937.7505 128.4144 0.0000 51923.5419 -108669.3975 298.4053 -160592.9394 -108314.1475 298.9566 -86.4930 -63.5824 763500.8596 14.1316 14.2025 PRESSURE: 305440 -199.358 -154.152 40.0656 -123.383 -157.302 50.8804 27.5074 61.4592 -213.546 GPRESSURE: 305440 -102.659 -85.9233 -60.8925 -133.713 -151.335 76.8716 121.094 77.2531 -240.338 PRESSAVG: 305440 -62.8332 -100.107 -79.5836 -75.7867 64.3323 -5.0326 -56.6515 -35.7413 -36.3191 GPRESSAVG: 305440 -57.9384 -77.5208 -83.155 -78.7482 59.3647 3.22612 -45.4214 -41.6744 -37.0055 TIMING: 305440 CPU: 970.009, 0.00311095/step Wall: 970.009, 0.00311095/step, 0.168129 hours remaining, 239.828125 MB of memory in use. ENERGY: 305440 3982.4234 20438.7955 14701.5420 249.8382 -203166.2052 3014.6729 123.6130 0.0000 51886.4862 -108768.8340 298.1923 -160655.3202 -108411.9930 298.4878 -190.0686 -164.7776 763600.0935 -11.6067 -11.8597 PRESSURE: 305480 -109.881 244.162 -131.956 265.285 -33.9079 63.6276 -247.583 121.187 -19.1564 GPRESSURE: 305480 -17.1944 208.578 -74.7049 220.143 -28.4579 91.0907 -240.202 127.752 -49.3058 PRESSAVG: 305480 -33.587 -145.636 49.1281 -112.028 130.454 88.499 -25.9599 120.452 -18.4613 GPRESSAVG: 305480 -37.4045 -160.433 51.784 -124.61 135.02 83.6368 -39.8736 119.494 -19.6364 TIMING: 305480 CPU: 970.132, 0.00308409/step Wall: 970.132, 0.00308409/step, 0.166644 hours remaining, 239.828125 MB of memory in use. ENERGY: 305480 3958.0612 20352.4597 14747.2683 250.3721 -202972.5650 2802.3019 121.6532 0.0000 52080.0593 -108660.3894 299.3048 -160740.4487 -108301.3621 298.2603 -54.3150 -31.6527 764012.4980 26.1353 25.9930 PRESSURE: 305520 -114.269 -65.6523 162.417 -70.6439 466.151 -273.515 18.8925 -133.204 304.981 GPRESSURE: 305520 -33.6656 -34.2911 167.986 -35.1242 491.119 -99.6408 -21.9133 -143.265 266.052 PRESSAVG: 305520 21.0849 -4.36249 94.6948 1.12288 13.0245 -25.4754 -46.302 84.0034 -9.60758 GPRESSAVG: 305520 20.5582 8.0048 95.7499 9.62911 15.225 -25.0572 -51.323 85.4459 -11.4162 TIMING: 305520 CPU: 970.255, 0.00307846/step Wall: 970.255, 0.00307846/step, 0.166305 hours remaining, 239.828125 MB of memory in use. ENERGY: 305520 3962.2237 20477.0377 14758.8349 242.7190 -203265.0132 3118.6330 109.4795 0.0000 51913.3142 -108682.7713 298.3465 -160596.0855 -108319.8429 299.1475 218.9545 241.1687 763984.9865 8.1673 8.1223 PRESSURE: 305560 -21.3478 42.7311 -45.1218 18.7358 -88.3486 -101.584 -80.2936 -24.7183 -102.241 GPRESSURE: 305560 -34.7129 35.5157 -112.407 -9.97739 -18.7927 -118.214 -90.8197 -35.6782 -56.0711 PRESSAVG: 305560 -33.7552 60.8337 41.4037 41.1273 60.2983 -166.091 -47.1559 -51.2069 -78.7819 GPRESSAVG: 305560 -32.8636 54.3761 38.6424 37.4777 58.0297 -171.124 -39.3171 -38.1662 -76.619 TIMING: 305560 CPU: 970.379, 0.00309454/step Wall: 970.379, 0.00309454/step, 0.16714 hours remaining, 239.828125 MB of memory in use. ENERGY: 305560 3961.1147 20587.9067 14653.5342 245.9036 -203137.8957 3053.1862 113.6163 0.0000 51814.3237 -108708.3104 297.7776 -160522.6341 -108355.5318 298.6191 -70.6457 -36.5256 765393.5313 -17.4130 -17.1510 PRESSURE: 305600 -166.073 61.3708 -78.3896 46.5169 -116.3 -186.864 -58.4235 -187.672 -88.1923 GPRESSURE: 305600 -141.73 38.2583 -42.575 101.561 -108.729 -194.083 -100.525 -149.462 -45.0522 PRESSAVG: 305600 -49.3946 97.9248 63.0371 82.3589 90.8855 -27.7764 47.6143 4.38471 126.058 GPRESSAVG: 305600 -47.263 101.299 59.0606 80.9057 93.556 -25.9551 50.0958 -7.78787 121.863 TIMING: 305600 CPU: 970.503, 0.00309103/step Wall: 970.503, 0.00309103/step, 0.166916 hours remaining, 239.828125 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: 305600 3954.5828 20511.2791 14736.0796 240.2102 -203201.9640 3129.2749 116.9585 0.0000 51819.9006 -108693.6784 297.8097 -160513.5790 -108331.8027 298.2815 -123.5216 -98.5039 764787.6798 55.8495 56.0519 PRESSURE: 305640 -351.489 114.393 53.51 151.705 65.5289 204.732 49.6372 94.5684 79.8021 GPRESSURE: 305640 -313.214 80.7795 34.0708 125.315 139.312 192.244 64.8969 34.7411 41.8227 PRESSAVG: 305640 13.7198 80.5229 70.5073 94.2657 15.2609 -91.3732 77.6217 -141.199 -15.2381 GPRESSAVG: 305640 13.3135 67.9033 76.6299 102.269 14.4952 -92.8704 73.5024 -143.801 -14.7046 TIMING: 305640 CPU: 970.627, 0.00309776/step Wall: 970.627, 0.00309775/step, 0.167244 hours remaining, 239.828125 MB of memory in use. ENERGY: 305640 3902.2890 20425.1380 14700.8097 243.9491 -202964.2771 2975.5247 112.1049 0.0000 52026.6445 -108577.8174 298.9978 -160604.4619 -108211.6168 298.9913 -68.7194 -44.0264 764756.3839 4.5808 4.3680 PRESSURE: 305680 116.246 -183.732 264.96 -83.7004 66.9127 -132.605 258.071 -342.115 -224.349 GPRESSURE: 305680 120.018 -58.1018 240.569 -13.3534 123.295 -122.302 209.498 -218.584 -205.161 PRESSAVG: 305680 48.1059 -14.8693 95.5418 49.6159 11.076 91.2778 89.2793 -82.8822 1.68222 GPRESSAVG: 305680 49.6674 0.547309 97.6148 52.7671 8.74736 87.8462 89.9925 -83.4575 4.90697 TIMING: 305680 CPU: 970.75, 0.00307935/step Wall: 970.75, 0.00307935/step, 0.166217 hours remaining, 239.828125 MB of memory in use. ENERGY: 305680 3948.3576 20434.9074 14733.3628 260.0468 -202914.0998 2766.4246 113.0662 0.0000 52086.1028 -108571.8315 299.3395 -160657.9344 -108204.9093 299.0996 -13.7302 12.7175 764597.3213 20.2881 21.1073 PRESSURE: 305720 -141.582 43.9874 157.381 151.049 -263.63 290.327 158.365 78.8357 -277.501 GPRESSURE: 305720 -137.805 -172.91 200.113 58.7199 -200.109 219.201 136.453 -25.8837 -259.074 PRESSAVG: 305720 -63.2128 -53.6518 94.5054 55.7792 69.061 21.6132 97.2013 -187.589 40.7881 GPRESSAVG: 305720 -61.6446 -61.1686 96.8335 40.8127 69.9704 25.6007 105.863 -182.695 37.7697 TIMING: 305720 CPU: 970.874, 0.0031095/step Wall: 970.874, 0.0031095/step, 0.167809 hours remaining, 239.828125 MB of memory in use. ENERGY: 305720 3968.5942 20451.4724 14724.9734 252.4244 -202490.6018 2724.1245 117.7151 0.0000 51726.7678 -108524.5300 297.2744 -160251.2978 -108177.9309 298.5012 -227.5714 -198.9957 765411.2350 15.5454 15.3652 PRESSURE: 305760 -323.026 -163.746 -8.40905 -83.8037 -493.427 -10.1336 -29.5129 -135.669 89.4083 GPRESSURE: 305760 -200.012 -148.604 -8.52029 -12.6231 -441.451 -63.892 -59.929 -111.888 0.907034 PRESSAVG: 305760 75.9029 -182.718 73.3448 -82.2091 -80.4552 43.7235 70.142 -138.352 22.0381 GPRESSAVG: 305760 78.6481 -181.829 72.7721 -74.4819 -78.6072 40.348 63.2519 -139.668 18.3085 TIMING: 305760 CPU: 970.998, 0.00310229/step Wall: 970.998, 0.00310229/step, 0.167386 hours remaining, 239.828125 MB of memory in use. ENERGY: 305760 3885.1179 20401.1907 14738.1963 235.6049 -203048.0881 2947.2162 114.6869 0.0000 52118.7736 -108607.3016 299.5273 -160726.0752 -108242.8669 298.3082 -242.3484 -213.5187 765130.6892 5.8286 6.1165 PRESSURE: 305800 158.856 -89.6401 225.516 -62.9493 293.211 7.65436 155.138 11.8336 74.9832 GPRESSURE: 305800 170.831 -78.8933 271.673 -115.774 297.807 -58.482 200.182 -94.6018 118.09 PRESSAVG: 305800 19.9598 -46.6565 99.324 6.46891 20.4097 -53.4446 50.3184 -117.653 47.0473 GPRESSAVG: 305800 15.3095 -46.6046 100.365 8.90686 16.8062 -53.4555 56.5672 -121.565 52.8372 TIMING: 305800 CPU: 971.122, 0.00308935/step Wall: 971.122, 0.00308934/step, 0.166653 hours remaining, 239.828125 MB of memory in use. ENERGY: 305800 3859.0350 20492.8555 14660.3280 251.4301 -203238.2576 3034.6724 119.1192 0.0000 52230.1333 -108590.6841 300.1673 -160820.8174 -108226.8978 299.3955 175.6832 195.5759 763677.6965 29.1389 28.3176 PRESSURE: 305840 29.4532 -101.244 -13.6013 -99.1907 -38.6689 -428.731 -103.931 -256.478 209.845 GPRESSURE: 305840 131.181 -49.04 -49.9678 -19.0129 -85.8607 -422.118 -148.706 -187.675 241.088 PRESSAVG: 305840 50.0363 -144.443 9.04366 -138.46 -21.0741 -224.853 -73.3731 -129.869 -18.22 GPRESSAVG: 305840 49.4157 -147.488 6.05279 -124 -16.2315 -217.497 -85.217 -137.04 -20.304 TIMING: 305840 CPU: 971.246, 0.00309154/step Wall: 971.246, 0.00309154/step, 0.166737 hours remaining, 239.828125 MB of memory in use. ENERGY: 305840 3970.7019 20530.1447 14677.7299 253.1799 -202550.7395 2685.7526 108.3280 0.0000 51705.0453 -108619.8572 297.1496 -160324.9025 -108247.4339 298.9192 66.8763 95.4695 764608.7983 3.5807 4.2934 PRESSURE: 305880 -171.28 200.044 -11.2474 203.639 -342.767 2.72792 -104.089 181.327 90.4456 GPRESSURE: 305880 -194.135 117.305 89.8486 68.4814 -247.424 -74.4945 107.902 5.42443 76.0832 PRESSAVG: 305880 33.1862 -54.7437 80.1103 -45.0606 -46.9853 -121.414 -24.491 68.3843 2.73351 GPRESSAVG: 305880 35.3994 -54.8993 74.4974 -56.2886 -48.7116 -128.505 -11.9619 75.6549 3.35189 TIMING: 305880 CPU: 971.369, 0.00308982/step Wall: 971.369, 0.00308982/step, 0.16661 hours remaining, 239.843750 MB of memory in use. ENERGY: 305880 4061.7005 20549.3727 14612.9096 248.1218 -202840.9542 2839.6090 115.3716 0.0000 51744.0414 -108669.8276 297.3737 -160413.8690 -108306.9907 297.8844 -141.2003 -121.8253 764907.8883 -3.6885 -3.3201 PRESSURE: 305920 69.1989 -100.525 -248.328 -90.7836 227.732 -446.818 -214.517 -317.129 -81.3496 GPRESSURE: 305920 119.265 19.3094 -211.536 -0.843837 267.505 -421.046 -206.071 -280.51 -68.9307 PRESSAVG: 305920 -2.9096 34.9035 -2.4518 32.8837 23.9596 -229.226 -37.6264 -69.3668 50.8584 GPRESSAVG: 305920 -3.30547 44.1475 7.03872 19.1364 24.8666 -231.365 -44.1858 -58.7195 51.4457 TIMING: 305920 CPU: 971.493, 0.00308643/step Wall: 971.493, 0.00308642/step, 0.166393 hours remaining, 239.843750 MB of memory in use. ENERGY: 305920 4056.8358 20352.2156 14629.6912 251.4392 -203117.4106 3267.4453 129.1875 0.0000 51720.1262 -108710.4698 297.2363 -160430.5960 -108344.0249 298.4274 71.8606 105.9465 764628.5406 23.9695 24.3356 PRESSURE: 305960 46.3557 -19.571 53.0098 -9.36223 -170.591 -92.3196 153.789 -111.116 78.2169 GPRESSURE: 305960 34.8977 -6.57967 107.07 -87.645 -185.001 -158.499 108.249 -79.0271 174.897 PRESSAVG: 305960 -89.9252 22.5591 -42.6424 37.4392 -106.303 -165.45 27.0122 -108.567 -1.40506 GPRESSAVG: 305960 -91.5573 24.238 -52.7128 51.5826 -105.932 -157.546 28.1181 -113.025 -0.386995 TIMING: 305960 CPU: 971.616, 0.00307192/step Wall: 971.616, 0.00307192/step, 0.165577 hours remaining, 239.843750 MB of memory in use. ENERGY: 305960 3949.3549 20542.3990 14632.6026 251.8190 -202956.8833 3002.0455 112.7521 0.0000 51855.6129 -108610.2974 298.0149 -160465.9102 -108248.4630 297.7396 -15.3394 8.2645 765410.5681 -65.8778 -65.9589 PRESSURE: 306000 -401.715 49.4615 -16.4059 -8.36727 -418.798 -121.649 136.613 -203.034 -142.419 GPRESSURE: 306000 -343.853 10.6564 -61.4457 45.33 -386.362 -112.578 4.80872 -192.055 -176.157 PRESSAVG: 306000 -114.127 59.5211 -11.1705 35.0357 56.3696 -63.8008 119.894 -124.385 5.98359 GPRESSAVG: 306000 -116.732 54.1132 -8.74704 23.1729 57.9688 -74.0798 116.464 -128.387 6.77194 TIMING: 306000 CPU: 971.742, 0.00317022/step Wall: 971.742, 0.00317021/step, 0.170839 hours remaining, 239.843750 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: 306000 4065.9818 20406.3443 14623.4078 239.8583 -202746.4944 2960.1043 115.6631 0.0000 51588.5103 -108746.6246 296.4799 -160335.1349 -108386.2774 297.8089 -320.9776 -302.1241 765950.7017 -17.2580 -17.3304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 306000 WRITING VELOCITIES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 306000 WRITING COORDINATES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART COORDINATES PRESSURE: 306040 215.45 132.961 -95.8082 84.5394 -24.058 -165.167 21.7194 -210.379 125.951 GPRESSURE: 306040 268.309 202.689 -99.0876 73.4827 -75.7879 -75.4863 -33.8919 -255.369 210.499 PRESSAVG: 306040 -13.4018 19.0871 -17.5108 -40.9106 -27.0225 -26.0763 137.004 -92.4837 -26.6155 GPRESSAVG: 306040 -10.019 20.357 -13.6038 -28.544 -33.1043 -15.293 135.598 -92.2141 -23.4224 TIMING: 306040 CPU: 971.962, 0.00548885/step Wall: 971.962, 0.00548885/step, 0.295727 hours remaining, 239.968750 MB of memory in use. ENERGY: 306040 3917.3029 20484.3786 14633.0304 265.6219 -203406.7939 3258.2150 121.9989 0.0000 51990.4852 -108735.7610 298.7900 -160726.2463 -108366.9715 297.9775 105.7812 134.3398 765209.1496 -22.3466 -22.1819 PRESSURE: 306080 -6.51439 75.5126 -115.085 41.8189 10.2309 56.9591 -113.303 8.29275 83.3054 GPRESSURE: 306080 -43.0819 -8.91104 -95.748 -53.2908 61.2961 114.076 -38.0849 -20.3987 144.94 PRESSAVG: 306080 116.237 30.6307 -25.8588 -12.5492 -46.1781 -35.1966 33.7388 -88.9401 107.916 GPRESSAVG: 306080 113.203 28.5883 -27.6956 -14.4623 -41.8374 -31.0524 32.2755 -90.6246 105.147 TIMING: 306080 CPU: 972.087, 0.00311794/step Wall: 972.087, 0.00311794/step, 0.167953 hours remaining, 239.968750 MB of memory in use. ENERGY: 306080 3990.1797 20384.5443 14661.0109 230.1647 -203076.2192 3119.5351 124.2947 0.0000 51822.1371 -108744.3526 297.8225 -160566.4898 -108377.8772 298.2086 29.0073 54.3846 766610.7653 59.3250 58.8375 PRESSURE: 306120 -234.206 -268.625 -84.4463 -244.264 -32.3077 -243.879 -158.129 -224.548 -409.798 GPRESSURE: 306120 -90.1464 -59.6524 -95.925 -208.722 -71.2726 -246.453 -247.225 -117.886 -420.911 PRESSAVG: 306120 -95.1103 -27.9954 28.5271 -33.4941 -24.8997 17.6543 -16.9763 -1.07621 -11.8686 GPRESSAVG: 306120 -92.1744 -32.8257 28.0222 -31.1327 -24.1788 10.3398 -12.0052 0.90652 -14.7449 TIMING: 306120 CPU: 972.211, 0.0031001/step Wall: 972.211, 0.0031001/step, 0.166958 hours remaining, 239.968750 MB of memory in use. ENERGY: 306120 3958.3922 20479.2888 14638.2451 256.8788 -203108.4350 2959.4113 115.2422 0.0000 51922.2559 -108778.7207 298.3979 -160700.9766 -108421.3443 297.9043 -225.4373 -194.1100 766234.6434 -43.9595 -43.6994 PRESSURE: 306160 128.811 39.0178 -105.768 117.712 -126.715 -5.72568 -133.519 21.553 188.334 GPRESSURE: 306160 126.201 -47.7855 -127.345 90.6853 -73.642 64.0851 -106.577 -119.409 203.359 PRESSAVG: 306160 38.9031 -85.0889 130.618 -29.1871 41.4092 -130.316 75.2141 -94.2869 -70.3249 GPRESSAVG: 306160 41.736 -74.3508 135.044 -36.0645 40.4655 -129.672 76.5536 -85.6295 -73.0278 TIMING: 306160 CPU: 972.334, 0.00309071/step Wall: 972.334, 0.00309071/step, 0.166417 hours remaining, 239.968750 MB of memory in use. ENERGY: 306160 3871.1190 20651.4878 14627.6064 235.6377 -203214.2366 3135.3342 102.0646 0.0000 51846.4841 -108744.5029 297.9625 -160590.9870 -108389.2273 298.3718 63.4767 85.3060 764176.1126 3.3291 3.0579 PRESSURE: 306200 -140.091 -255.119 -28.7268 -152.659 -265.742 -237.368 -93.4681 -304.303 303.31 GPRESSURE: 306200 -160.245 -84.2639 -72.356 -131.748 -214.98 -204.861 -93.8936 -185.876 337.674 PRESSAVG: 306200 32.6413 -135.296 -96.3933 -36.8124 -121.888 1.63601 -139.124 -3.87953 -7.1901 GPRESSAVG: 306200 28.7101 -136.239 -96.3266 -41.7424 -119.743 9.06321 -146.026 -17.5643 -4.83815 TIMING: 306200 CPU: 972.458, 0.00310203/step Wall: 972.458, 0.00310204/step, 0.166993 hours remaining, 239.968750 MB of memory in use. ENERGY: 306200 3955.2446 20414.4817 14624.2009 247.9931 -203099.7631 2936.0821 116.1915 0.0000 51976.3975 -108829.1717 298.7091 -160805.5692 -108469.9584 298.4609 -34.1742 -12.5172 764370.2571 -32.1456 -31.9570 PRESSURE: 306240 42.24 95.676 -139.583 178.572 -128.15 46.9677 -224.549 48.012 135.788 GPRESSURE: 306240 95.1062 7.71722 -155.984 117.024 -132.84 19.5 -173.542 0.0255746 147.817 PRESSAVG: 306240 62.1431 -33.9497 27.3496 56.1723 -29.8837 -31.5294 -54.4606 -67.7777 88.9206 GPRESSAVG: 306240 64.95 -36.9904 24.8374 58.2967 -33.2943 -46.217 -54.7196 -65.442 88.4875 TIMING: 306240 CPU: 972.583, 0.00310982/step Wall: 972.583, 0.00310982/step, 0.167377 hours remaining, 239.953125 MB of memory in use. ENERGY: 306240 4024.1401 20443.8428 14690.8469 240.0481 -203175.5390 2967.2555 108.2318 0.0000 51928.7418 -108772.4321 298.4352 -160701.1739 -108407.7419 298.0317 16.6258 36.6943 764128.9210 40.3933 40.0477 PRESSURE: 306280 -16.7127 -147.682 192.907 -97.3639 -59.2141 -244.876 109.032 -266.736 142.54 GPRESSURE: 306280 108.317 -94.2796 172.889 -30.2735 -96.042 -271.726 58.3194 -194.722 134.979 PRESSAVG: 306280 66.7252 0.764885 7.74259 71.6686 -151.699 -88.2931 -78.4433 -89.1212 -32.0228 GPRESSAVG: 306280 64.4945 0.459689 8.58038 70.4984 -149.008 -77.4122 -69.3063 -93.6314 -32.81 TIMING: 306280 CPU: 972.707, 0.00309756/step Wall: 972.707, 0.00309756/step, 0.166683 hours remaining, 239.953125 MB of memory in use. ENERGY: 306280 4041.5854 20513.4660 14667.5251 241.9280 -202817.3168 2905.2055 108.6851 0.0000 51727.8367 -108611.0850 297.2806 -160338.9217 -108256.9704 298.4124 22.2042 49.0848 765770.2168 -38.9988 -39.1080 PRESSURE: 306320 409.854 -37.6463 -22.9994 -71.6237 -151.703 110.294 -11.0192 65.8387 288.074 GPRESSURE: 306320 502.161 -135.767 -42.0335 -62.2235 -206.943 159.679 23.8801 -46.4521 333.36 PRESSAVG: 306320 147.582 -120.044 11.2172 -111.553 -171.933 -71.9349 -31.259 -110.233 -7.62445 GPRESSAVG: 306320 146.433 -117.632 9.6992 -96.5079 -172.191 -81.3303 -32.1837 -103.832 -6.01595 TIMING: 306320 CPU: 972.833, 0.00314925/step Wall: 972.833, 0.00314925/step, 0.16943 hours remaining, 239.953125 MB of memory in use. ENERGY: 306320 4015.0651 20659.2421 14648.5849 255.8872 -203135.5163 3067.6427 112.7497 0.0000 51743.9433 -108632.4013 297.3732 -160376.3446 -108286.8684 298.3603 182.0748 209.5260 765174.1762 -10.6584 -10.5915 PRESSURE: 306360 68.8378 149.624 101.012 73.2105 242.068 -27.3856 218.76 -94.2474 89.7886 GPRESSURE: 306360 69.5736 146.697 153.838 77.1666 299.835 -9.30656 190.833 -81.3798 93.893 PRESSAVG: 306360 83.6134 74.0543 -79.2563 10.5784 1.97652 50.1707 -10.2648 -3.89057 -3.92005 GPRESSAVG: 306360 84.2307 63.6638 -79.0673 5.25596 1.39886 51.5635 -11.3209 5.83632 -2.11282 TIMING: 306360 CPU: 972.957, 0.00311093/step Wall: 972.957, 0.00311093/step, 0.167334 hours remaining, 239.953125 MB of memory in use. ENERGY: 306360 3999.6036 20420.0177 14686.4919 231.0993 -202915.3178 2847.3908 113.4560 0.0000 51932.6796 -108684.5788 298.4578 -160617.2585 -108340.0616 298.5715 133.5648 154.4340 766283.7064 27.2233 27.8389 PRESSURE: 306400 -123.408 -57.2224 60.896 -89.5558 -21.3847 62.2776 176.145 18.3269 39.9743 GPRESSURE: 306400 40.3416 -11.6161 46.704 -40.0548 -130.697 40.397 49.1274 -6.0397 76.0097 PRESSAVG: 306400 8.78999 71.6214 -90.3302 16.0719 -30.9641 126.549 46.0203 60.1669 18.6085 GPRESSAVG: 306400 11.4355 78.4308 -89.4087 10.3842 -35.3422 135.471 40.9039 49.2967 19.6199 TIMING: 306400 CPU: 973.081, 0.00310379/step Wall: 973.081, 0.0031038/step, 0.166915 hours remaining, 239.953125 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: 306400 3955.3051 20476.5521 14604.9458 239.9285 -202893.0769 2964.4744 123.8744 0.0000 51807.4395 -108720.5571 297.7381 -160527.9966 -108352.1167 297.8573 -34.9394 -4.7819 765836.7915 -1.1885 -1.4289 PRESSURE: 306440 -439.768 186.753 -93.4406 206.675 -405.193 -55.2334 -84.4643 19.8662 86.7119 GPRESSURE: 306440 -392.409 180.65 -14.3125 214.539 -411.702 -15.2205 -64.3197 -61.0816 108.029 PRESSAVG: 306440 12.5534 -27.7091 -39.4976 -28.4306 -48.6877 3.81833 13.7715 18.7807 -21.2263 GPRESSAVG: 306440 15.1559 -26.4276 -37.6591 -26.3458 -47.7733 3.07401 13.5308 19.5501 -24.844 TIMING: 306440 CPU: 973.205, 0.00308617/step Wall: 973.205, 0.00308617/step, 0.165933 hours remaining, 239.953125 MB of memory in use. ENERGY: 306440 3961.0146 20482.8418 14680.0670 249.8748 -202890.4264 2817.7365 122.8985 0.0000 51816.7049 -108759.2882 297.7913 -160575.9931 -108401.4975 298.1191 -252.7497 -232.0275 766667.3995 -19.1202 -19.1538 PRESSURE: 306480 449.962 52.2292 117.282 148.939 78.693 -466.732 91.2736 -319.502 270.623 GPRESSURE: 306480 461.639 40.0593 21.0737 213.221 57.973 -495.426 82.6788 -247.6 370.06 PRESSAVG: 306480 -42.3927 26.3733 22.8486 86.9784 46.55 -166.071 11.1551 -32.3096 -62.313 GPRESSAVG: 306480 -45.585 20.0102 12.0794 92.4242 45.5661 -165.676 16.4972 -37.2246 -58.1954 TIMING: 306480 CPU: 973.329, 0.00310265/step Wall: 973.329, 0.00310265/step, 0.166785 hours remaining, 239.953125 MB of memory in use. ENERGY: 306480 3903.2815 20191.7677 14721.0848 257.2584 -203131.1558 3080.4091 127.0684 0.0000 52163.3138 -108686.9721 299.7833 -160850.2859 -108317.7918 298.2207 266.4258 296.5573 765418.2442 -19.3852 -19.4047 PRESSURE: 306520 -190.662 -146.913 141.548 -61.6202 -131.377 243.36 105.07 325.819 48.3193 GPRESSURE: 306520 -145.442 -154.98 160.372 -175.028 -43.3645 104.09 65.74 325.608 -14.5797 PRESSAVG: 306520 3.99642 106.533 45.0374 202.065 -10.8475 -200.148 10.6216 -78.4194 -82.8738 GPRESSAVG: 306520 3.62958 115.733 51.0229 190.094 -9.9415 -203.271 9.13766 -75.6935 -83.9147 TIMING: 306520 CPU: 973.453, 0.00311267/step Wall: 973.453, 0.00311267/step, 0.167289 hours remaining, 239.953125 MB of memory in use. ENERGY: 306520 3948.1312 20435.4831 14672.7192 247.1819 -203115.8185 3036.4535 118.8710 0.0000 51964.6249 -108692.3538 298.6414 -160656.9787 -108336.5097 298.9854 -91.2398 -67.7955 765479.6214 -29.9083 -30.0755 PRESSURE: 306560 97.5461 -69.5879 -186.594 -7.78529 -258.504 -356.504 -198.223 -323.223 -629.164 GPRESSURE: 306560 121.229 -71.4879 -163.401 43.0946 -257.218 -336.115 -255.166 -250.647 -594.375 PRESSAVG: 306560 42.1078 -102.351 -125.183 -28.4687 -137.184 -133.917 -151.174 -83.4801 68.0503 GPRESSAVG: 306560 42.5523 -107.953 -124.185 -18.523 -130.086 -132.805 -143.102 -81.0732 60.8273 TIMING: 306560 CPU: 973.578, 0.00311372/step Wall: 973.578, 0.00311372/step, 0.16731 hours remaining, 239.953125 MB of memory in use. ENERGY: 306560 4063.0366 20428.9138 14705.1427 246.0922 -203158.2256 3099.7978 109.7569 0.0000 51945.3979 -108560.0877 298.5309 -160505.4856 -108196.0840 298.2841 -263.3739 -243.4548 766857.9835 -9.0087 -8.9020 PRESSURE: 306600 -303.225 62.711 -277.907 64.5249 -19.0309 49.3053 -272.468 32.9721 76.1715 GPRESSURE: 306600 -285.002 55.3182 -223.493 -10.2234 20.2365 130.964 -219.715 64.0095 104.042 PRESSAVG: 306600 12.6438 -38.5072 16.4087 -7.466 16.3144 -36.2197 17.5258 -18.4873 -96.491 GPRESSAVG: 306600 9.20225 -33.4412 20.9334 -13.5424 15.4019 -29.5662 4.00535 -25.9755 -90.925 TIMING: 306600 CPU: 973.702, 0.0030999/step Wall: 973.702, 0.00309989/step, 0.166533 hours remaining, 239.953125 MB of memory in use. ENERGY: 306600 3999.8885 20566.9570 14707.4637 235.1943 -203313.1873 3014.3493 113.6274 0.0000 52099.2026 -108576.5045 299.4148 -160675.7071 -108215.3897 299.1957 -82.0280 -53.5747 765833.5876 -22.5109 -22.1069 PRESSURE: 306640 -249.209 -58.1068 -0.0141249 -72.9569 15.4694 -134.414 -55.0481 -102.644 -329.205 GPRESSURE: 306640 -208.733 -47.6862 -58.8268 2.40013 46.2388 -199.455 -57.2481 -131.122 -317.382 PRESSAVG: 306640 -9.90432 -56.558 2.508 -72.0468 100.738 -32.4258 -19.1612 -29.3657 -7.27415 GPRESSAVG: 306640 -7.70409 -56.9168 -0.541837 -68.6455 95.99 -36.002 -10.4832 -14.9949 -4.78414 TIMING: 306640 CPU: 973.827, 0.00312887/step Wall: 973.827, 0.00312887/step, 0.168055 hours remaining, 239.953125 MB of memory in use. ENERGY: 306640 3989.0105 20341.8189 14674.1214 238.1629 -202887.8379 2945.1914 117.0838 0.0000 51958.5312 -108623.9178 298.6064 -160582.4490 -108260.7367 299.0141 -187.6481 -159.9588 765778.6079 27.8530 27.8339 PRESSURE: 306680 -335.686 -65.8542 10.0527 -69.895 248.498 116.929 -62.5781 164.144 -357.014 GPRESSURE: 306680 -339.206 -65.5347 87.6232 -36.3483 240.849 76.8312 28.8062 211.742 -283.429 PRESSAVG: 306680 -150.595 -64.3409 51.3877 -73.9017 21.84 38.2575 -15.4145 82.8823 -30.6892 GPRESSAVG: 306680 -148.354 -68.2497 51.9435 -72.0909 19.4693 33.9998 -19.0629 75.8522 -29.8421 TIMING: 306680 CPU: 973.952, 0.0031163/step Wall: 973.952, 0.0031163/step, 0.167345 hours remaining, 239.953125 MB of memory in use. ENERGY: 306680 3943.9724 20386.6056 14628.9834 239.8799 -202499.6016 2519.9315 119.0934 0.0000 52044.1048 -108617.0306 299.0982 -160661.1354 -108259.6391 298.2841 -148.0676 -127.2619 765681.9410 -53.1480 -52.9088 PRESSURE: 306720 114.946 -8.13508 -2.10445 12.0807 85.4237 63.5241 -37.8742 59.2004 -590.852 GPRESSURE: 306720 149.635 -94.6063 -66.2734 -3.64046 107.653 31.5649 -142.945 57.7817 -580.68 PRESSAVG: 306720 -86.6355 -45.312 -48.7048 -37.7037 -32.0232 -38.5278 -100.679 -16.6827 -3.26879 GPRESSAVG: 306720 -88.2212 -43.1221 -45.125 -43.4146 -21.0741 -33.6645 -104.246 -23.3518 -12.5672 TIMING: 306720 CPU: 974.077, 0.00313303/step Wall: 974.077, 0.00313303/step, 0.168209 hours remaining, 239.953125 MB of memory in use. ENERGY: 306720 3963.0729 20349.0099 14724.1122 258.2371 -202566.2566 2869.4025 119.4911 0.0000 51760.1852 -108522.7458 297.4665 -160282.9309 -108157.9336 298.1562 -130.1608 -107.7974 766417.1018 -40.6425 -40.6208 PRESSURE: 306760 -234.21 292.324 79.0593 332.442 -293.686 322.599 70.2874 173.718 -288.393 GPRESSURE: 306760 -318.197 238.042 163.038 306.873 -145.473 254.034 -13.0944 168.592 -284.462 PRESSAVG: 306760 -53.6293 50.4342 -5.971 78.8412 65.7569 94.4684 -31.713 11.6596 18.9875 GPRESSAVG: 306760 -52.058 46.742 -7.2029 80.1516 55.6849 94.3416 -39.4147 19.1289 25.7063 TIMING: 306760 CPU: 974.201, 0.00309893/step Wall: 974.201, 0.00309893/step, 0.166344 hours remaining, 239.953125 MB of memory in use. ENERGY: 306760 3921.9243 20382.7795 14760.6142 241.6689 -202815.4673 3012.0509 110.8647 0.0000 51789.7893 -108595.7755 297.6366 -160385.5648 -108240.9833 298.0907 -272.0965 -249.3775 767534.3433 10.3717 9.7777 PRESSURE: 306800 109.902 -171.128 -218.079 -92.612 34.4171 266.283 -172.054 109.958 -43.4284 GPRESSURE: 306800 170.962 -220.829 -357.958 -9.85072 -31.2082 276.661 -131.457 80.9472 32.5078 PRESSAVG: 306800 86.7736 -8.91078 -31.6876 55.1136 3.93917 155.525 -13.7872 -13.9702 -18.2092 GPRESSAVG: 306800 83.4523 -0.382219 -31.7148 53.2364 9.86087 154.433 1.07129 -16.1934 -20.3676 TIMING: 306800 CPU: 974.326, 0.0031329/step Wall: 974.326, 0.0031329/step, 0.168132 hours remaining, 239.953125 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: 306800 3931.9922 20538.0357 14738.7059 233.6431 -203388.8961 3252.1893 111.4551 0.0000 51997.3989 -108585.4760 298.8298 -160582.8749 -108235.9140 298.5547 33.6302 57.4205 765435.5739 24.1679 24.3152 PRESSURE: 306840 44.8999 23.7446 -317.448 117.606 -11.4568 -125.41 -143.478 -178.485 7.02568 GPRESSURE: 306840 54.5725 -21.5032 -339.324 107.64 32.5427 -65.4554 -127.268 -92.6296 50.9683 PRESSAVG: 306840 -41.0272 -71.9169 -131.634 12.7234 -12.0945 17.1999 -13.4773 -84.9424 7.81131 GPRESSAVG: 306840 -41.7265 -78.8961 -135.924 14.7872 -9.99437 22.9701 -19.6354 -79.9367 6.33159 TIMING: 306840 CPU: 974.451, 0.00311815/step Wall: 974.451, 0.00311815/step, 0.167306 hours remaining, 239.953125 MB of memory in use. ENERGY: 306840 3972.9166 20187.9093 14709.4308 244.0551 -202598.7182 2707.2847 114.7236 0.0000 52040.7336 -108621.6643 299.0788 -160662.3980 -108259.0565 298.9527 13.4896 46.0278 766211.8919 -15.1034 -15.1298 PRESSURE: 306880 -158.863 125.057 -306.583 235.307 -39.9968 -33.732 -142.877 -20.0498 109.96 GPRESSURE: 306880 -82.8027 36.941 -386.507 175.288 50.7371 -119.638 -173.362 32.6027 28.2036 PRESSAVG: 306880 45.0983 70.9526 -285.548 173.661 -74.5328 -138.772 -111.188 -152.032 32.1852 GPRESSAVG: 306880 49.8802 75.0176 -282.416 166.635 -77.3781 -140.242 -99.1373 -151.712 30.1008 TIMING: 306880 CPU: 974.576, 0.00312509/step Wall: 974.576, 0.00312509/step, 0.167644 hours remaining, 239.953125 MB of memory in use. ENERGY: 306880 3947.5484 20336.7159 14722.1131 264.8283 -202836.0534 2918.7945 123.2189 0.0000 51873.0193 -108649.8150 298.1150 -160522.8343 -108293.6020 298.1993 -29.6331 -1.2874 766489.9883 0.9169 0.8676 PRESSURE: 306920 -461.919 -4.9542 -367.631 87.1482 -448.955 93.0302 -274.95 83.5693 -233.13 GPRESSURE: 306920 -465.178 70.2472 -400.879 81.5415 -374.543 124.942 -276.417 112.688 -244.496 PRESSAVG: 306920 -29.189 49.0305 -173.734 153.119 107.157 12.7464 -43.1073 20.9918 -92.6449 GPRESSAVG: 306920 -28.8234 51.2343 -181.88 166.608 104.348 15.446 -48.3058 17.2715 -91.9399 TIMING: 306920 CPU: 974.701, 0.00311924/step Wall: 974.701, 0.00311925/step, 0.167296 hours remaining, 239.953125 MB of memory in use. ENERGY: 306920 4058.5660 20421.5934 14687.8250 249.0839 -202704.0827 2636.7716 122.9184 0.0000 51922.3287 -108604.9957 298.3983 -160527.3244 -108241.4634 298.4342 -381.3346 -361.4059 765848.5494 -4.8922 -5.4717 PRESSURE: 306960 -284.454 -34.4028 -44.6766 -2.62805 -55.9901 83.4403 -11.1877 -0.549545 -213.945 GPRESSURE: 306960 -157.329 -71.664 -50.8633 133.876 -103.785 53.6451 24.913 90.9788 -217.36 PRESSAVG: 306960 -53.7762 10.7592 -89.1618 80.7156 -29.7628 55.1955 -20.2812 9.34289 56.8744 GPRESSAVG: 306960 -54.8621 -1.6786 -82.383 79.329 -24.1922 48.2794 -25.7506 13.3816 53.4679 TIMING: 306960 CPU: 974.825, 0.00311091/step Wall: 974.825, 0.00311091/step, 0.166814 hours remaining, 239.953125 MB of memory in use. ENERGY: 306960 4005.5725 20402.0458 14694.7752 243.2981 -202477.7233 2626.4056 110.8214 0.0000 51794.1880 -108600.6169 297.6619 -160394.8049 -108235.2380 298.3144 -184.7966 -159.4911 765741.5174 -8.8882 -8.5288 PRESSURE: 307000 -90.5134 198.718 260.619 143.761 49.8347 -46.2661 257.173 -97.3291 -371.293 GPRESSURE: 307000 -79.5415 163.546 211.863 -4.96862 10.3511 22.2646 185.83 -27.8469 -282.347 PRESSAVG: 307000 28.0766 52.8924 19.5447 39.4097 75.0813 29.3217 31.7045 -32.1689 -47.3038 GPRESSAVG: 307000 27.0322 59.3862 14.7548 39.2374 69.38 25.5918 29.9117 -33.7218 -40.4568 TIMING: 307000 CPU: 974.951, 0.00315084/step Wall: 974.951, 0.00315084/step, 0.16892 hours remaining, 239.953125 MB of memory in use. ENERGY: 307000 3917.7127 20282.1298 14668.9343 233.6746 -202855.9228 2792.2308 108.0990 0.0000 52242.8129 -108610.3287 300.2402 -160853.1416 -108240.7336 298.5285 -137.3237 -117.1792 764673.8612 18.6180 18.6518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 307000 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: 307040 96.4277 40.6878 -86.5247 -36.5983 -137.846 209.604 -98.159 117.903 -150.301 GPRESSURE: 307040 54.0539 112.151 27.3155 -51.2062 -41.5928 186.723 -77.7053 113.907 -116.509 PRESSAVG: 307040 -109.094 53.1204 33.3383 -21.0053 40.3834 71.0136 22.4673 -4.44538 50.588 GPRESSAVG: 307040 -105.874 53.3235 40.361 -33.2465 40.1701 72.5611 20.0179 -4.54746 48.4812 TIMING: 307040 CPU: 975.169, 0.00543757/step Wall: 975.169, 0.00543757/step, 0.291454 hours remaining, 240.078125 MB of memory in use. ENERGY: 307040 3966.4101 20397.9239 14697.5054 243.9393 -203007.8259 2898.1736 118.1762 0.0000 52119.0320 -108566.6654 299.5288 -160685.6974 -108202.6646 299.1926 -63.9066 -34.6827 763654.9364 -6.0410 -5.7409 PRESSURE: 307080 94.856 -1.53657 -8.27893 -54.2005 327.536 57.4313 -11.8273 -1.9146 -135.19 GPRESSURE: 307080 254.657 8.57314 -45.027 -6.53147 241.118 82.817 -61.9213 37.7743 -143.819 PRESSAVG: 307080 -0.880574 112.725 -46.276 42.0634 -41.7879 56.5771 -64.5174 -20.3046 -58.1303 GPRESSAVG: 307080 -2.59707 114.149 -42.3658 46.3032 -48.3697 65.7108 -64.8423 -16.4857 -52.7785 TIMING: 307080 CPU: 975.292, 0.00307806/step Wall: 975.292, 0.00307806/step, 0.16495 hours remaining, 240.078125 MB of memory in use. ENERGY: 307080 3975.2167 20480.6256 14710.4133 247.8156 -203009.5592 2882.2090 128.7881 0.0000 52017.7707 -108566.7203 298.9468 -160584.4910 -108199.5001 298.9092 95.7340 117.3187 764031.5485 -33.5996 -34.5817 PRESSURE: 307120 556.08 53.9302 101.15 70.5961 75.7594 -277.582 76.6092 -315.975 98.799 GPRESSURE: 307120 517.125 -9.56306 171.077 56.0312 31.7301 -319.223 78.6563 -222.266 271.947 PRESSAVG: 307120 57.9642 39.1567 -51.2281 20.6827 1.72121 -29.2475 -59.4021 -70.6299 56.4588 GPRESSAVG: 307120 54.5306 24.6423 -55.6397 24.7375 8.99279 -30.1692 -47.2361 -72.989 53.6 TIMING: 307120 CPU: 975.416, 0.00309795/step Wall: 975.416, 0.00309795/step, 0.165981 hours remaining, 240.078125 MB of memory in use. ENERGY: 307120 4066.6120 20405.6426 14762.0854 248.1995 -202821.9704 2835.1379 120.3595 0.0000 51895.6939 -108488.2395 298.2453 -160383.9335 -108142.1822 299.3379 243.5461 273.6005 762463.7632 38.7148 39.0411 PRESSURE: 307160 -20.5981 -192.775 122.875 -136.855 -45.9937 227.634 128.34 138.221 -111.767 GPRESSURE: 307160 8.27152 -111.524 70.2742 -202.897 5.92229 196.256 172.432 21.8842 -129.782 PRESSAVG: 307160 34.9767 45.1351 11.5909 84.1557 59.739 80.9558 1.64352 18.3836 -2.02673 GPRESSAVG: 307160 34.9548 55.5825 5.77231 82.5661 63.3279 76.9847 -3.46462 10.0747 -5.28271 TIMING: 307160 CPU: 975.54, 0.00310577/step Wall: 975.54, 0.00310577/step, 0.166366 hours remaining, 240.078125 MB of memory in use. ENERGY: 307160 4049.7904 20522.2379 14773.5725 228.1681 -202971.1579 2806.0341 107.2927 0.0000 52036.2997 -108447.7625 299.0533 -160484.0622 -108099.9337 299.8597 -59.4530 -38.5294 762552.1653 30.8963 31.0000 PRESSURE: 307200 154.143 -209.465 0.379719 -140.695 100.533 39.9787 49.7598 -96.5459 -157.615 GPRESSURE: 307200 137.525 -192.728 10.0767 -38.2428 173.977 74.8522 -58.6438 -172.455 -136.376 PRESSAVG: 307200 68.1006 -29.7659 -13.1255 36.3379 -2.11947 101.617 10.6539 -21.3611 13.2307 GPRESSAVG: 307200 67.5493 -32.0254 -6.504 30.8814 -6.62167 94.3481 1.56012 -11.1348 17.3222 TIMING: 307200 CPU: 975.663, 0.00308043/step Wall: 975.663, 0.00308043/step, 0.164974 hours remaining, 240.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 307200 4014.7123 20409.0771 14763.8079 275.6824 -202689.4656 2878.5722 117.5645 0.0000 51846.5928 -108383.4565 297.9631 -160230.0493 -108029.2035 298.7635 32.3534 58.3753 763676.7099 26.4039 26.0833 PRESSURE: 307240 510.05 -73.2556 -201.892 -74.2743 -52.2997 335.901 -146.864 267.181 -36.7091 GPRESSURE: 307240 502.179 -152.816 -325.761 -7.31638 84.1617 273.884 -74.4511 359.809 -67.54 PRESSAVG: 307240 33.2575 -21.8517 -70.6426 16.873 87.7045 267.156 -24.1584 164.514 -36.0009 GPRESSAVG: 307240 31.3369 -20.8375 -67.9175 22.1495 90.4812 268.512 -11.7881 163.17 -36.233 TIMING: 307240 CPU: 975.786, 0.00307238/step Wall: 975.786, 0.00307238/step, 0.164509 hours remaining, 240.078125 MB of memory in use. ENERGY: 307240 4018.5832 20280.5712 14625.6793 260.2201 -203235.8028 3197.2490 116.3531 0.0000 52239.3294 -108497.8174 300.2201 -160737.1468 -108134.7029 299.3740 140.3471 172.9335 763014.9376 28.3204 28.5283 PRESSURE: 307280 -125.87 51.2622 -242.809 -15.7633 -225.261 153.519 -155.882 190.375 -25.3095 GPRESSURE: 307280 -96.4086 135.796 -195.71 -31.0705 -239.942 178.246 -38.8833 251.427 49.7692 PRESSAVG: 307280 5.97177 -57.9539 -79.8146 -99.7085 5.41644 126.262 -6.43391 108.362 27.0901 GPRESSAVG: 307280 17.9566 -58.3656 -80.0107 -101.35 -1.64343 126.758 -12.1265 108.912 22.2973 TIMING: 307280 CPU: 975.909, 0.00307749/step Wall: 975.909, 0.00307749/step, 0.164748 hours remaining, 240.078125 MB of memory in use. ENERGY: 307280 3925.9254 20282.3918 14731.7643 246.3930 -202574.8481 2756.6744 124.9888 0.0000 51956.5113 -108550.1990 298.5948 -160506.7103 -108179.1648 298.8497 -125.4803 -95.5270 764203.2335 12.8261 12.8702 PRESSURE: 307320 -607.205 99.6294 -456.997 14.3835 -3.62916 26.658 -355.11 69.0609 -450.165 GPRESSURE: 307320 -603.895 259.178 -419.321 -6.54354 79.4679 -45.1704 -363.236 99.2354 -453.107 PRESSAVG: 307320 -28.7035 34.5225 -92.694 -38.6654 -11.8624 -31.9529 18.3358 27.4533 5.68512 GPRESSAVG: 307320 -38.184 41.9297 -91.5264 -42.9568 -5.83375 -30.7969 17.2468 32.4976 8.45821 TIMING: 307320 CPU: 976.032, 0.00306773/step Wall: 976.032, 0.00306773/step, 0.164192 hours remaining, 240.078125 MB of memory in use. ENERGY: 307320 4021.6997 20452.5977 14721.7664 254.8438 -203146.7498 2944.6484 118.9458 0.0000 52108.4132 -108523.8348 299.4678 -160632.2480 -108176.0573 299.0251 -353.6666 -325.8447 763967.5440 -11.6269 -11.8532 PRESSURE: 307360 -196.502 133.003 5.5198 61.9281 290.745 -209.012 36.4457 -155.281 170.115 GPRESSURE: 307360 -76.7012 98.4248 -13.4668 -5.35846 223.927 -208.936 80.7251 -104.967 172.126 PRESSAVG: 307360 -90.5318 70.1884 -128.997 -16.0901 125.361 -36.8651 -67.7046 1.65388 25.2419 GPRESSAVG: 307360 -87.3554 59.5562 -129.258 -4.01846 125.945 -39.0664 -67.162 -7.47223 22.03 TIMING: 307360 CPU: 976.154, 0.0030591/step Wall: 976.154, 0.0030591/step, 0.163696 hours remaining, 240.078125 MB of memory in use. ENERGY: 307360 3984.1725 20540.5664 14733.3351 271.2387 -203192.9428 3127.1440 123.0833 0.0000 51912.6579 -108500.7449 298.3428 -160413.4028 -108150.9053 299.3300 88.1195 106.4507 764398.3868 20.0237 20.2065 PRESSURE: 307400 249.826 -112.243 -171.557 -132.268 49.3155 -18.8473 -163.302 21.3221 30.9301 GPRESSURE: 307400 108.219 -127.385 -142.099 -72.8302 271.298 -54.9182 -152.116 21.6088 44.8447 PRESSAVG: 307400 -14.0894 86.7584 -51.5781 38.3213 61.5468 -22.5482 -30.8396 22.4161 17.8109 GPRESSAVG: 307400 -19.5952 88.8196 -53.5674 33.7008 58.613 -13.7183 -27.9789 22.7266 26.6877 TIMING: 307400 CPU: 976.278, 0.00309747/step Wall: 976.278, 0.00309746/step, 0.165714 hours remaining, 240.078125 MB of memory in use. ENERGY: 307400 3992.3789 20350.9626 14688.1965 241.8945 -202993.7927 3167.3549 122.1870 0.0000 51867.7898 -108563.0286 298.0849 -160430.8184 -108200.0388 298.8459 110.0238 141.4540 765009.2182 21.7561 21.9018 PRESSURE: 307440 -140.731 330.374 65.4937 353.694 121.242 -0.766983 62.4761 -24.5285 28.6256 GPRESSURE: 307440 58.9331 278.286 70.8225 320.146 46.8187 -152.127 74.2913 -83.4778 -12.0261 PRESSAVG: 307440 -20.9311 21.5621 26.4308 28.5586 -0.566836 -107.246 26.2387 -93.0833 -6.40765 GPRESSAVG: 307440 -11.0955 17.0915 27.8134 28.9106 0.419017 -117.498 15.1291 -98.0872 -17.1122 TIMING: 307440 CPU: 976.402, 0.00308819/step Wall: 976.402, 0.00308819/step, 0.165184 hours remaining, 240.078125 MB of memory in use. ENERGY: 307440 4055.9983 20370.0664 14689.2095 239.4293 -203218.5180 3004.0806 122.9889 0.0000 52217.0409 -108519.7041 300.0921 -160736.7450 -108160.1486 299.0442 3.0453 31.2419 763921.4913 -9.3019 -9.2629 PRESSURE: 307480 13.0616 -204.938 -38.0912 -130.343 -272.198 -193.729 -15.999 -247.767 36.1911 GPRESSURE: 307480 -54.3482 -96.9065 -25.8609 -52.185 -186.183 -175.74 -36.0245 -304.465 83.5702 PRESSAVG: 307480 20.5448 2.60008 14.5481 51.371 0.59851 -50.1421 25.4764 -102.45 0.139925 GPRESSAVG: 307480 12.6655 22.9665 14.4979 47.8972 2.38846 -45.3222 28.7948 -92.7032 4.01294 TIMING: 307480 CPU: 976.525, 0.00308798/step Wall: 976.525, 0.00308798/step, 0.165139 hours remaining, 240.078125 MB of memory in use. ENERGY: 307480 3981.6772 20353.8195 14713.0018 256.1410 -202963.1205 2965.3995 132.5901 0.0000 52070.1906 -108490.3008 299.2481 -160560.4914 -108124.6905 299.5079 -74.3150 -52.3204 766110.7519 7.0944 6.3556 PRESSURE: 307520 -60.9084 81.2525 -23.6339 147.993 -189.904 -213.797 -27.1935 -300.912 -147.635 GPRESSURE: 307520 -79.2179 -43.5597 -102.127 44.2817 -142.577 -262.868 71.6851 -334.967 -103.751 PRESSAVG: 307520 -0.281404 36.5065 -86.4607 120.805 -107.129 -88.7248 -80.3156 -142.153 -13.7641 GPRESSAVG: 307520 -1.93623 26.6906 -90.7139 121.59 -102.639 -95.4468 -83.8894 -141.287 -15.6759 TIMING: 307520 CPU: 976.65, 0.00311835/step Wall: 976.65, 0.00311836/step, 0.166728 hours remaining, 240.078125 MB of memory in use. ENERGY: 307520 3894.1384 20484.4144 14678.4481 256.0621 -203012.9142 2933.4341 127.6302 0.0000 52055.5695 -108583.2174 299.1641 -160638.7870 -108226.1970 299.1038 -132.8161 -108.5151 766445.7979 -40.3914 -40.0837 PRESSURE: 307560 21.9538 33.2765 -23.77 50.6014 138.681 38.0993 -38.5382 -17.0342 -140.692 GPRESSURE: 307560 78.3094 63.285 2.49752 105.578 76.2586 139.81 -0.638752 28.5457 -76.9088 PRESSAVG: 307560 -68.0072 -41.0683 6.68953 -7.82594 -38.6828 -39.6246 -7.10013 -120.054 -54.8076 GPRESSAVG: 307560 -57.2209 -50.1696 2.72387 -1.95158 -51.2194 -34.1427 -3.94283 -116.896 -51.9117 TIMING: 307560 CPU: 976.774, 0.00309153/step Wall: 976.774, 0.00309153/step, 0.165259 hours remaining, 240.078125 MB of memory in use. ENERGY: 307560 4001.2435 20362.6242 14654.8374 254.6946 -202846.3610 2947.5455 117.4014 0.0000 51980.4807 -108527.5336 298.7325 -160508.0143 -108175.8735 299.0050 6.6474 25.8864 766527.6101 -53.8325 -53.4507 PRESSURE: 307600 144.863 -15.7162 38.8377 11.3983 -273.773 -309.348 81.8438 -305.6 4.02234 GPRESSURE: 307600 276.82 -89.5864 -15.5135 -129.665 -208.52 -293.275 127.495 -315.392 -113.348 PRESSAVG: 307600 51.9426 -36.7964 -4.22788 -14.6714 -86.9105 -116.026 2.16159 -141.584 46.3228 GPRESSAVG: 307600 48.2397 -18.1015 7.20233 -24.3365 -81.0367 -119.994 -8.92094 -147.297 44.2857 TIMING: 307600 CPU: 976.897, 0.00308185/step Wall: 976.897, 0.00308185/step, 0.164708 hours remaining, 240.093750 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: 307600 4025.2191 20395.2444 14721.1970 254.3808 -203157.9881 2960.9881 113.7953 0.0000 52078.3934 -108608.7699 299.2952 -160687.1634 -108243.3532 299.0281 -41.6292 -15.0158 765120.9524 3.7850 3.8296 PRESSURE: 307640 13.595 -75.4761 30.511 -98.7752 12.1818 -89.1501 103.301 -63.1574 306.178 GPRESSURE: 307640 -27.8435 -95.5195 19.5132 114.927 29.1186 -118.104 50.8023 -184.469 398.974 PRESSAVG: 307640 -14.2628 -45.6744 -16.4374 -44.342 19.4073 -120.063 42.1867 -103.969 -10.8248 GPRESSAVG: 307640 -17.6258 -68.4538 -21.6339 -42.6797 25.4142 -124.515 57.8977 -99.3532 -13.7908 TIMING: 307640 CPU: 977.021, 0.00310219/step Wall: 977.021, 0.00310219/step, 0.16576 hours remaining, 240.093750 MB of memory in use. ENERGY: 307640 4029.1957 20189.7400 14731.0053 239.5058 -203153.8273 3037.9209 117.8856 0.0000 52055.3753 -108753.1986 299.1630 -160808.5739 -108392.7368 298.8885 110.6515 133.4164 765223.0663 -1.8934 -2.0008 PRESSURE: 307680 155.574 -59.4991 -77.6801 -99.216 158.816 -37.4215 -56.2228 -19.697 345.68 GPRESSURE: 307680 112.077 -194.419 31.1814 -141.178 239.843 38.7666 -88.0065 85.1561 401.006 PRESSAVG: 307680 39.2356 -14.9104 -35.7548 -47.5445 -98.6502 -56.5106 10.2306 -27.0106 -6.27254 GPRESSAVG: 307680 43.6105 -6.66728 -38.0174 -41.3159 -112.364 -50.0676 13.6009 -33.1777 2.01329 TIMING: 307680 CPU: 977.145, 0.00310616/step Wall: 977.145, 0.00310616/step, 0.165938 hours remaining, 240.093750 MB of memory in use. ENERGY: 307680 4031.5885 20417.6919 14688.8849 245.6527 -203382.3106 3143.1238 129.9255 0.0000 51997.8512 -108727.5923 298.8324 -160725.4434 -108372.9780 298.9191 220.0232 250.9753 765205.0346 -21.8957 -22.2469 PRESSURE: 307720 -17.3283 39.0421 -96.8898 -45.4408 -174.344 255.283 -48.5551 253.026 140.547 GPRESSURE: 307720 21.2914 74.6796 -34.6706 -114.772 -171.689 262.544 -50.5328 168.764 166.756 PRESSAVG: 307720 55.9469 -100.385 -26.7215 -161.708 -119.094 17.5594 6.73692 25.9676 -9.32242 GPRESSAVG: 307720 51.3982 -97.5411 -30.5095 -164.819 -110.981 27.3208 -3.25084 23.2983 -12.5523 TIMING: 307720 CPU: 977.269, 0.00309559/step Wall: 977.269, 0.00309559/step, 0.165339 hours remaining, 240.093750 MB of memory in use. ENERGY: 307720 3936.9039 20492.5393 14727.0633 263.2613 -203155.9848 3011.6205 123.1862 0.0000 51782.8654 -108818.5449 297.5968 -160601.4104 -108469.1251 299.1898 -17.0417 5.4530 764471.7915 -24.1566 -24.0450 PRESSURE: 307760 -91.5343 188.268 196.864 97.7457 -22.0921 22.3801 273.434 31.6208 -318.411 GPRESSURE: 307760 -59.5422 176.642 200.579 134.269 -0.759206 31.7686 211.461 107.539 -271.964 PRESSAVG: 307760 -69.4457 95.4662 -70.968 5.89301 -26.3724 126.96 0.764931 126.121 47.8922 GPRESSAVG: 307760 -68.5845 95.9393 -67.5164 4.03409 -25.121 124.837 0.719127 123.263 44.9212 TIMING: 307760 CPU: 977.392, 0.00308566/step Wall: 977.392, 0.00308566/step, 0.164774 hours remaining, 240.093750 MB of memory in use. ENERGY: 307760 4071.0728 20420.0302 14760.1266 261.2986 -203342.8495 3075.7574 119.1966 0.0000 51731.3140 -108904.0533 297.3006 -160635.3674 -108538.5085 298.3918 -144.0125 -110.7552 764261.9806 -15.9753 -16.2614 PRESSURE: 307800 29.333 150.002 124.74 58.5442 -87.217 71.2895 165.876 6.83766 200.858 GPRESSURE: 307800 45.2284 200.404 138.921 46.3479 -55.827 144.567 185.417 48.8158 210.423 PRESSAVG: 307800 -17.3121 36.5178 74.0504 -51.3965 30.5535 161.021 145.544 130.712 -18.4598 GPRESSAVG: 307800 -16.1232 29.9015 76.0198 -45.9444 31.8655 151.412 151.799 137.386 -20.664 TIMING: 307800 CPU: 977.516, 0.00309418/step Wall: 977.516, 0.00309418/step, 0.165195 hours remaining, 240.093750 MB of memory in use. ENERGY: 307800 4022.0414 20325.0386 14763.7642 249.6550 -203439.0619 3175.7829 116.1060 0.0000 51869.5037 -108917.1702 298.0948 -160786.6739 -108553.7769 298.8997 47.6581 66.6081 764622.3247 -1.7395 -1.6406 PRESSURE: 307840 -110.177 -100.764 -126.993 -166.708 68.1103 90.5618 -121.977 82.7525 166.304 GPRESSURE: 307840 -98.7446 -119.391 -154.776 -212.958 101.214 73.5601 -117.482 167.458 186.781 PRESSAVG: 307840 40.5042 74.5705 -66.6207 -9.57173 20.0698 48.2655 -50.6224 9.29607 5.28411 GPRESSAVG: 307840 39.9527 78.2712 -62.4295 -8.49975 19.3595 50.0749 -52.5144 9.73261 6.79676 TIMING: 307840 CPU: 977.639, 0.00307457/step Wall: 977.639, 0.00307457/step, 0.164114 hours remaining, 240.093750 MB of memory in use. ENERGY: 307840 3964.4764 20577.5716 14719.8127 251.9165 -203741.4921 3313.7569 114.2708 0.0000 51893.6865 -108906.0007 298.2337 -160799.6873 -108540.4349 298.7466 41.4124 63.0832 763346.2120 21.9527 22.0363 PRESSURE: 307880 -253.614 130.839 114.738 132.4 -97.6849 -267.103 131.203 -267.044 -187.507 GPRESSURE: 307880 -221.546 168.897 121.586 27.1479 -37.1921 -213.49 194.65 -211.967 -188.254 PRESSAVG: 307880 -77.4753 -2.24848 70.2156 -32.0655 128.195 54.4838 77.9784 60.4433 45.8016 GPRESSAVG: 307880 -81.2284 -0.260232 70.9482 -37.2804 128.719 60.3881 76.5777 54.5599 49.8596 TIMING: 307880 CPU: 977.763, 0.00310164/step Wall: 977.763, 0.00310164/step, 0.165524 hours remaining, 240.093750 MB of memory in use. ENERGY: 307880 4005.9361 20390.7735 14730.4779 262.9317 -203151.4248 2723.5148 122.1400 0.0000 52001.7071 -108913.9438 298.8545 -160915.6509 -108556.5007 298.9611 -179.6021 -148.9974 765177.2387 32.1738 32.4501 PRESSURE: 307920 -85.1897 -228.272 -105.659 -201.685 -3.90673 124.168 -126.473 197.75 -74.3904 GPRESSURE: 307920 -142.477 -165.806 12.0159 -197.674 80.7391 -4.53608 1.2306 195.695 -47.7844 PRESSAVG: 307920 -34.4349 -104.84 20.1202 -84.2627 36.4551 -108.338 15.0232 -76.0114 -36.0014 GPRESSAVG: 307920 -33.0342 -100.36 17.0108 -88.9251 34.572 -120.97 17.4771 -66.6904 -37.3231 TIMING: 307920 CPU: 977.888, 0.00311853/step Wall: 977.888, 0.00311853/step, 0.166391 hours remaining, 240.093750 MB of memory in use. ENERGY: 307920 3936.2917 20488.7381 14728.9706 261.6515 -203100.0491 2798.1651 111.8927 0.0000 51865.9708 -108908.3686 298.0744 -160774.3395 -108549.2688 298.6827 -54.4956 -36.5076 764052.8682 -11.3271 -11.9284 PRESSURE: 307960 -250.184 25.0999 146.051 73.7927 159.408 97.8476 89.3698 125.357 -71.7978 GPRESSURE: 307960 -141.633 17.6425 126.28 4.05738 156.276 60.1779 101.504 96.4957 -93.9553 PRESSAVG: 307960 -75.281 -139.206 80.354 -97.4368 65.3374 -61.7803 35.4324 1.00029 -13.6334 GPRESSAVG: 307960 -74.8094 -138.193 80.4786 -90.8731 67.2332 -52.6236 28.9221 -13.0329 -15.1514 TIMING: 307960 CPU: 978.012, 0.00309763/step Wall: 978.012, 0.00309763/step, 0.165241 hours remaining, 240.093750 MB of memory in use. ENERGY: 307960 3921.9755 20327.0573 14614.2159 250.3869 -203347.2882 3164.3822 112.0056 0.0000 52177.2135 -108780.0514 299.8632 -160957.2649 -108416.7772 298.6861 -54.1915 -26.4375 763463.9189 -7.8590 -7.5758 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 84.2945 -130.194 -53.7096 -103.938 -12.45 90.2061 -145.592 107.07 100.127 GPRESSURE: 308000 22.544 -69.7866 -32.1955 15.0709 109.81 165.92 -241.662 -95.1337 117.025 PRESSAVG: 308000 -64.4228 -86.4673 28.3303 -58.2218 104.699 -54.8628 -44.5739 -40.2122 34.68 GPRESSAVG: 308000 -58.7475 -94.7464 28.6154 -56.8232 107.474 -53.2521 -34.7937 -36.2768 26.6292 TIMING: 308000 CPU: 978.216, 0.0051006/step Wall: 978.216, 0.00510061/step, 0.272032 hours remaining, 240.218750 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: 308000 3987.4591 20650.9215 14710.0283 243.8028 -203288.1238 3074.1447 122.4826 0.0000 51680.7659 -108818.5190 297.0101 -160499.2849 -108468.1809 299.0636 57.3237 83.1263 763527.7252 24.9854 25.1185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 308000 PRESSURE: 308040 -386.945 -0.363319 247.097 22.6905 -162.178 -127.444 83.824 -69.0622 54.0503 GPRESSURE: 308040 -279.598 -115.08 365.133 54.08 -149.285 -158.23 65.7832 -19.7778 -5.106 PRESSAVG: 308040 -199.314 27.8316 147.858 56.3042 35.4085 -31.2335 16.2357 1.71092 1.26919 GPRESSAVG: 308040 -200.134 21.1561 139.327 57.8635 29.4655 -35.6848 18.1611 9.28789 8.30442 TIMING: 308040 CPU: 978.363, 0.0036772/step Wall: 978.363, 0.0036772/step, 0.196076 hours remaining, 240.218750 MB of memory in use. ENERGY: 308040 4024.9552 20407.4314 14704.4630 270.8983 -202922.8078 2625.8896 117.6453 0.0000 51921.8360 -108849.6889 298.3955 -160771.5249 -108491.2051 298.4973 -165.0243 -144.6628 763179.9092 -54.2120 -54.1212 PRESSURE: 308080 374.657 -197.516 199.833 -184.974 158.949 -23.9762 96.4466 64.0859 -389.864 GPRESSURE: 308080 401.874 -240.434 153.415 -118.011 120.938 18.9458 35.917 80.6188 -281.659 PRESSAVG: 308080 -37.5915 -66.6779 161.948 -45.8362 -12.4242 -9.59478 26.9354 63.0482 20.9631 GPRESSAVG: 308080 -40.6401 -47.88 173.713 -64.3408 -14.7248 -11.868 16.9007 62.7237 25.6331 TIMING: 308080 CPU: 978.487, 0.00310453/step Wall: 978.487, 0.00310453/step, 0.165506 hours remaining, 240.218750 MB of memory in use. ENERGY: 308080 3904.2783 20421.7184 14744.5973 235.0940 -203110.3272 2865.6457 116.3729 0.0000 52000.5551 -108822.0655 298.8479 -160822.6206 -108461.5045 299.0695 47.9140 80.3842 763951.1942 -9.6842 -9.9106 PRESSURE: 308120 -251.184 144.797 -52.5049 156.802 -234.809 -160.305 -160.062 -176.437 205.169 GPRESSURE: 308120 -259.359 190.963 11.1569 125.841 -135.747 -69.6565 -226.002 -192.423 191.461 PRESSAVG: 308120 -18.4401 -55.2642 76.3588 -43.7189 78.6106 12.4845 -32.8026 63.2115 -58.6791 GPRESSAVG: 308120 -22.4512 -58.1026 80.2391 -37.9566 81.7894 24.1091 -32.1828 62.3394 -58.2595 TIMING: 308120 CPU: 978.611, 0.00310663/step Wall: 978.611, 0.00310663/step, 0.165583 hours remaining, 240.218750 MB of memory in use. ENERGY: 308120 3949.4741 20364.2972 14736.1855 241.8923 -202883.9890 2775.9587 119.9107 0.0000 51952.6284 -108743.6420 298.5725 -160696.2705 -108378.7904 299.0845 -93.6077 -67.8819 765126.4440 0.4971 0.3595 PRESSURE: 308160 -362.118 36.0112 106.909 36.9123 -259.667 -103.801 40.6136 -202.87 -623.665 GPRESSURE: 308160 -313.849 -33.4228 73.441 6.88451 -246.865 -1.0915 14.7046 -275.211 -594.468 PRESSAVG: 308160 3.718 -45.3492 123.178 -38.2203 -14.2857 16.2489 37.1189 -46.6502 -58.6741 GPRESSAVG: 308160 0.621856 -54.5049 119.865 -28.0329 -12.9897 6.78576 30.1556 -48.2209 -57.5222 TIMING: 308160 CPU: 978.736, 0.00311259/step Wall: 978.736, 0.00311259/step, 0.165866 hours remaining, 240.218750 MB of memory in use. ENERGY: 308160 4029.1851 20309.9519 14681.9955 223.4524 -202846.8322 2640.5948 122.7597 0.0000 52138.8579 -108700.0350 299.6427 -160838.8929 -108324.3589 299.2068 -415.1503 -385.0606 766496.5055 -23.0806 -23.2967 PRESSURE: 308200 16.8387 -238.56 -139.001 -240.155 153.111 289.109 -126.215 62.356 -168.791 GPRESSURE: 308200 16.614 -286.843 -33.2903 -180.363 214.887 339.579 -140.159 -43.5189 -149.115 PRESSAVG: 308200 16.1715 -78.3446 5.35342 -79.9464 -82.0846 55.7799 -14.0174 -112.808 8.13039 GPRESSAVG: 308200 25.9708 -79.0189 2.27686 -83.1204 -87.8005 58.3057 -11.258 -112.407 4.61872 TIMING: 308200 CPU: 978.86, 0.00311213/step Wall: 978.86, 0.00311213/step, 0.165807 hours remaining, 240.218750 MB of memory in use. ENERGY: 308200 3953.4142 20304.8297 14688.6928 262.2217 -203212.6402 3108.3647 118.0780 0.0000 51979.5233 -108797.5158 298.7270 -160777.0390 -108441.7094 298.7827 0.3861 27.4622 764817.1948 -19.2609 -19.0703 PRESSURE: 308240 43.8241 -171.988 -171.004 -144.724 144.121 154.366 -128.293 -44.059 40.2054 GPRESSURE: 308240 55.1988 -185.944 -217.083 -138.849 155.512 170.109 -66.0177 24.3478 114.793 PRESSAVG: 308240 -23.401 -79.2816 -44.2542 -64.7577 -60.1448 247.318 -13.197 17.9463 6.06572 GPRESSAVG: 308240 -29.3925 -82.0565 -45.9991 -54.5263 -56.6712 248.362 -8.10149 11.8979 8.03128 TIMING: 308240 CPU: 978.985, 0.00311833/step Wall: 978.985, 0.00311832/step, 0.166103 hours remaining, 240.218750 MB of memory in use. ENERGY: 308240 3912.6341 20423.0791 14671.8709 225.8945 -203195.8685 3161.1932 120.7020 0.0000 51812.4135 -108868.0812 297.7667 -160680.4947 -108497.4795 298.6051 76.0500 108.5010 764787.1473 -25.8267 -26.0108 PRESSURE: 308280 -316.876 -83.487 -33.3718 -48.9329 -199.495 288.219 33.643 130.636 42.9089 GPRESSURE: 308280 -309.665 -179.998 -84.1095 -72.5005 -120.288 281.159 40.3778 65.2497 36.0077 PRESSAVG: 308280 3.50109 -129.095 34.7325 -93.8891 -17.43 215.865 81.4371 40.9731 35.0575 GPRESSAVG: 308280 5.24468 -123.188 32.1604 -107.227 -15.6354 213.48 72.4322 48.1341 30.4353 TIMING: 308280 CPU: 979.11, 0.0031183/step Wall: 979.11, 0.0031183/step, 0.166067 hours remaining, 240.218750 MB of memory in use. ENERGY: 308280 4015.7359 20484.7114 14636.4004 244.5812 -202696.1850 2559.1704 120.5838 0.0000 51861.3548 -108773.6471 298.0479 -160635.0019 -108401.7347 298.6943 -157.8207 -131.3152 766905.0652 7.0428 6.6815 LDB: ============= START OF LOAD BALANCING ============== 992.305 LDB: ============== END OF LOAD BALANCING =============== 992.305 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 992.307 PRESSURE: 308320 12.082 -218.385 203.077 -233.18 -58.702 304.993 247.653 291.054 -127.784 GPRESSURE: 308320 73.4968 -143.566 224.757 -206.352 -34.2007 234.239 130.06 158.02 -118.911 PRESSAVG: 308320 16.8736 -131.076 10.6052 -116.471 42.9301 72.4223 74.1631 -8.84225 -26.8794 GPRESSAVG: 308320 11.1821 -121.205 12.2034 -119.063 39.2452 79.6381 86.62 -17.6516 -17.4444 TIMING: 308320 CPU: 979.236, 0.00314993/step Wall: 979.236, 0.00314993/step, 0.167716 hours remaining, 237.699219 MB of memory in use. ENERGY: 308320 3930.7846 20459.7197 14664.3116 240.6259 -202623.1080 2697.9646 118.5057 0.0000 51727.3858 -108783.8100 297.2780 -160511.1958 -108420.9848 298.6079 -58.1347 -26.5384 767188.5215 10.9748 10.9943 PRESSURE: 308360 -158.325 -6.64521 -32.3674 -75.6922 172.47 -2.9366 -24.9458 52.0019 -115.778 GPRESSURE: 308360 -20.4624 -81.8795 -19.3959 -58.3477 64.3647 -52.893 87.7205 6.731 -78.8931 PRESSAVG: 308360 -43.3017 6.4571 17.3781 -35.6446 47.7579 36.3911 38.6504 52.309 -78.5376 GPRESSAVG: 308360 -36.3709 -10.0424 23.4811 -22.332 41.9673 27.1445 36.6495 69.8988 -79.2789 TIMING: 308360 CPU: 979.36, 0.00310051/step Wall: 979.36, 0.00310051/step, 0.165051 hours remaining, 237.699219 MB of memory in use. ENERGY: 308360 3827.2394 20533.3275 14654.9709 240.0718 -203110.5715 2980.4722 117.2300 0.0000 51996.7629 -108760.4968 298.8261 -160757.2597 -108408.3405 298.4865 -33.8775 -11.6636 765178.4557 -24.6938 -24.5608 LDB: ============= START OF LOAD BALANCING ============== 992.617 LDB: Largest compute 6972 load 0.030706 is 15.7% of average load 0.195977 LDB: Average compute 0.004390 is 2.2% of average load 0.195977 LDB: TIME 992.621 LOAD: AVG 0.195977 MAX 0.216388 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.699 MB LDB: TIME 992.621 LOAD: AVG 0.195977 MAX 0.216388 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.699 MB LDB: TIME 992.621 LOAD: AVG 0.195977 MAX 0.216388 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.699 MB LDB: ============== END OF LOAD BALANCING =============== 992.623 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 992.628 PRESSURE: 308400 -14.7088 11.5082 -131.975 -43.9975 -7.33383 8.55219 -188.634 29.0457 -67.0247 GPRESSURE: 308400 -17.2503 -77.4419 -58.0198 -46.5468 30.5668 124.257 -273.888 118.531 22.4397 PRESSAVG: 308400 54.036 -49.1769 16.459 -116.41 -50.5265 -15.0898 -8.04866 32.6162 88.6435 GPRESSAVG: 308400 58.8157 -49.752 22.1934 -118.506 -47.2202 -1.93387 -8.24681 10.6843 80.3963 TIMING: 308400 CPU: 979.495, 0.00337361/step Wall: 979.495, 0.00337361/step, 0.179551 hours remaining, 238.652344 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: 308400 3923.8577 20459.7149 14746.5099 259.0778 -202967.3933 3070.3497 117.9256 0.0000 51679.8691 -108710.0886 297.0049 -160389.9577 -108359.9854 299.0206 -29.6891 11.9187 764941.5301 30.7177 30.6639 PRESSURE: 308440 156.911 196.652 36.7515 190.693 -221.757 -26.033 -45.2944 11.4428 -143.631 GPRESSURE: 308440 170.656 148.807 -18.395 282.108 -222.521 -49.9426 -60.5664 137.402 -75.039 PRESSAVG: 308440 8.93955 91.1016 -13.5706 61.6136 -20.9541 -15.2685 -76.4139 16.1596 -9.45071 GPRESSAVG: 308440 -1.09466 90.8479 -23.4759 61.391 -17.4935 -25.7541 -81.1538 29.6622 -2.73544 TIMING: 308440 CPU: 979.619, 0.00309757/step Wall: 979.619, 0.00309757/step, 0.164825 hours remaining, 238.910156 MB of memory in use. ENERGY: 308440 3883.6515 20334.3053 14749.7914 250.2777 -202966.5400 2829.5530 123.6343 0.0000 52138.9916 -108656.3353 299.6435 -160795.3268 -108292.3904 298.3581 -69.4926 -42.3014 764062.5498 -7.1551 -7.1079 PRESSURE: 308480 -321.084 -220.302 236.293 -184.487 88.8583 -74.8811 178.35 -18.2177 -219.627 GPRESSURE: 308480 -251.482 -220.193 125.689 -238.883 71.9059 87.9192 218.272 -16.3001 -184.517 PRESSAVG: 308480 -63.2319 -30.5402 5.7765 -14.4595 24.3212 -90.9197 -74.5746 -47.2015 -48.5629 GPRESSAVG: 308480 -59.6125 -27.7029 -2.45765 -15.0141 20.8739 -81.9948 -62.8875 -53.9349 -50.3938 TIMING: 308480 CPU: 979.742, 0.00307838/step Wall: 979.742, 0.00307838/step, 0.16377 hours remaining, 238.910156 MB of memory in use. ENERGY: 308480 3915.8299 20275.2235 14658.4449 225.4560 -202817.4721 2586.0714 117.1350 0.0000 52312.9700 -108726.3415 300.6434 -161039.3114 -108356.0857 299.1625 -150.6177 -121.3645 764299.4006 -29.1579 -29.7108 PRESSURE: 308520 79.9292 -98.6043 48.1479 -49.7816 -242.002 -96.6547 21.9966 -96.0256 578.951 GPRESSURE: 308520 126.956 -114.581 -54.2648 52.3376 -158.788 -169.37 77.9365 -239.475 515.97 PRESSAVG: 308520 61.2679 -72.5957 84.4964 -27.2898 -0.171739 -2.77788 37.9877 22.2455 -43.0376 GPRESSAVG: 308520 65.4175 -76.5968 87.0265 -21.088 2.27528 -8.12081 34.232 29.9351 -50.3713 TIMING: 308520 CPU: 979.866, 0.00310742/step Wall: 979.866, 0.00310742/step, 0.16528 hours remaining, 238.910156 MB of memory in use. ENERGY: 308520 4001.5529 20407.3795 14628.6947 246.3757 -203182.5833 3135.7310 115.9176 0.0000 51970.3696 -108676.5623 298.6744 -160646.9319 -108317.9591 298.6747 138.9592 161.3792 763787.4432 6.0195 5.7738 PRESSURE: 308560 -186.804 52.0653 -83.7293 85.5319 -254.684 -187.378 -51.5003 -190.802 -266.12 GPRESSURE: 308560 -191.845 75.3176 -175.065 97.8621 -154.109 -41.0719 21.7959 -235.386 -277.619 PRESSAVG: 308560 43.1824 -64.3859 -123.577 -25.112 71.7308 15.5626 -120.161 20.3865 80.5483 GPRESSAVG: 308560 40.7269 -61.3101 -121.704 -27.6069 70.5259 21.4736 -120.254 5.3409 84.9894 TIMING: 308560 CPU: 979.99, 0.0030826/step Wall: 979.99, 0.0030826/step, 0.163926 hours remaining, 238.910156 MB of memory in use. ENERGY: 308560 3928.5731 20436.9984 14685.4450 221.0308 -202973.1119 2889.5129 113.1089 0.0000 51966.3940 -108732.0487 298.6516 -160698.4428 -108368.8299 298.8981 -235.8693 -207.8577 764296.6681 65.1539 65.4140 PRESSURE: 308600 -190.698 -265.233 -175.996 -250.167 21.5851 -80.3536 -94.2488 -107.378 262.36 GPRESSURE: 308600 -66.2227 -209.946 -316.393 -157.406 -3.65477 -164.235 13.8441 -124.076 246.351 PRESSAVG: 308600 -17.8472 -7.3023 -135.651 17.5374 70.6481 -141.563 -68.9938 -165.267 -79.3329 GPRESSAVG: 308600 -19.2968 -6.16015 -129.804 8.98611 65.2541 -147.358 -79.3828 -152.937 -72.5313 TIMING: 308600 CPU: 980.114, 0.00309967/step Wall: 980.114, 0.00309968/step, 0.1648 hours remaining, 238.910156 MB of memory in use. ENERGY: 308600 3888.8852 20429.4771 14674.2772 242.0186 -202906.5752 3024.3637 125.9600 0.0000 51791.6954 -108729.8979 297.6476 -160521.5934 -108368.9239 298.1165 31.0826 58.8246 764493.0269 -8.8440 -8.8580 PRESSURE: 308640 356.596 -166.287 -38.9966 -187.443 -220.158 92.4354 57.5829 81.8136 -54.6975 GPRESSURE: 308640 347.563 -116.813 -48.6824 -158.277 -167.115 145.06 109.014 120.419 -35.2105 PRESSAVG: 308640 -6.48548 -112.728 -144.501 -114.935 -28.2737 19.4413 -45.8641 -3.8494 103.31 GPRESSAVG: 308640 -0.426298 -96.3101 -149.776 -119.552 -27.6076 9.04151 -34.9716 5.20776 96.0002 TIMING: 308640 CPU: 980.236, 0.0030695/step Wall: 980.236, 0.0030695/step, 0.163161 hours remaining, 238.910156 MB of memory in use. ENERGY: 308640 3913.8238 20269.2002 14761.3914 248.1235 -202983.7043 3094.7741 121.3107 0.0000 51740.7486 -108834.3320 297.3548 -160575.0806 -108474.6955 298.1922 27.2470 48.4125 765072.3673 22.8502 22.6554 PRESSURE: 308680 245.712 -198.661 129.096 -235.643 -64.3422 -60.4521 139.713 -25.9822 -85.981 GPRESSURE: 308680 263.067 -202.004 128.094 -60.0386 -56.3361 -39.9335 20.6592 -81.2967 -31.3276 PRESSAVG: 308680 89.2947 -22.8097 -8.01449 -51.3206 -89.5609 -32.8452 50.2295 -14.6591 -12.1128 GPRESSAVG: 308680 80.9416 -46.0207 -6.24543 -43.2598 -81.3989 -30.6241 46.8252 -25.8152 -12.3893 TIMING: 308680 CPU: 980.359, 0.0030765/step Wall: 980.359, 0.0030765/step, 0.163499 hours remaining, 238.910156 MB of memory in use. ENERGY: 308680 3929.5539 20231.6779 14641.4098 241.9401 -202829.4349 3020.0789 118.0426 0.0000 51862.6811 -108784.0507 298.0555 -160646.7318 -108417.1726 297.7822 31.7962 58.4679 765637.4911 -4.1263 -4.2822 PRESSURE: 308720 -298.449 -147.933 113.903 -131.102 8.07446 108.798 50.9812 148.885 -123.539 GPRESSURE: 308720 -296.572 -62.024 149.691 -201.042 23.5034 116.476 95.3082 39.702 -62.3039 PRESSAVG: 308720 -58.3174 -67.7996 114.991 -86.5169 46.3341 -7.83349 82.3984 23.0246 -98.9512 GPRESSAVG: 308720 -49.9999 -57.5622 97.7835 -87.1842 39.6741 -0.921244 86.3629 22.8115 -100.487 TIMING: 308720 CPU: 980.483, 0.00308719/step Wall: 980.483, 0.00308719/step, 0.164033 hours remaining, 238.910156 MB of memory in use. ENERGY: 308720 3891.5508 20445.4280 14701.7787 250.1453 -202740.7383 2645.1026 110.9822 0.0000 51898.9698 -108796.7809 298.2641 -160695.7507 -108439.5858 298.2866 -137.9711 -111.7908 765994.6584 -36.9782 -36.9375 PRESSURE: 308760 -6.48099 -124.709 120.241 -114.313 -238.507 -182.759 19.3553 -112.799 170.71 GPRESSURE: 308760 27.2204 -29.7042 53.044 -91.4275 -211.031 -113.375 155.454 -87.6464 187.096 PRESSAVG: 308760 34.8701 -95.0727 19.9731 -78.1566 -21.5629 7.83536 -67.0045 60.2313 -69.5814 GPRESSAVG: 308760 31.1961 -94.685 40.0343 -80.9723 -21.3161 8.77729 -67.7046 63.6959 -66.3218 TIMING: 308760 CPU: 980.606, 0.00307165/step Wall: 980.606, 0.00307165/step, 0.163173 hours remaining, 238.910156 MB of memory in use. ENERGY: 308760 3976.7630 20274.2874 14654.1839 250.1361 -203144.3401 2985.1323 121.8795 0.0000 52145.7942 -108736.1638 299.6826 -160881.9580 -108378.8427 298.7935 -24.7594 1.0951 764981.6653 -18.7580 -18.8139 PRESSURE: 308800 2.63764 111.595 202.227 136.5 98.432 -166.818 130.82 -108.52 116.241 GPRESSURE: 308800 -23.7473 73.4979 167.289 117.868 246.14 -145.888 331.173 -89.8429 86.6154 PRESSAVG: 308800 -55.8285 -48.9533 152.358 -26.1925 81.5767 -63.6999 63.7072 22.7313 42.1575 GPRESSAVG: 308800 -57.7268 -41.3647 148.128 -26.839 81.6848 -73.6997 53.1073 27.6083 44.1995 TIMING: 308800 CPU: 980.729, 0.00307904/step Wall: 980.729, 0.00307904/step, 0.163531 hours remaining, 238.910156 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: 308800 3950.5095 20201.1302 14687.4993 239.4069 -203080.5165 2983.6858 122.1243 0.0000 52127.3800 -108768.7805 299.5768 -160896.1605 -108397.7437 298.9016 72.4370 103.0027 765210.6527 22.6353 22.7191 PRESSURE: 308840 4.45758 -279.649 -19.4247 -269.5 -97.813 -257.999 -60.1696 -179.314 -382.233 GPRESSURE: 308840 10.9104 -323.17 33.9382 -236.481 -54.3458 -253.851 -102.638 -45.5989 -354.596 PRESSAVG: 308840 14.387 -122.762 30.6897 -109.227 -36.8552 -30.2764 -12.989 29.066 33.9541 GPRESSAVG: 308840 13.3815 -128.794 33.3008 -108.985 -33.0425 -19.7627 3.04574 21.3957 30.6704 TIMING: 308840 CPU: 980.852, 0.00307133/step Wall: 980.852, 0.00307132/step, 0.163087 hours remaining, 238.910156 MB of memory in use. ENERGY: 308840 3963.0397 20140.8364 14746.7707 247.7837 -203004.1918 2995.4489 116.3787 0.0000 51971.5805 -108822.3532 298.6814 -160793.9337 -108459.8796 298.3355 -158.5296 -132.6770 765333.3801 3.8286 3.6698 PRESSURE: 308880 -120.516 -240.023 21.3309 -221.98 269.054 -51.316 52.047 -23.232 378.924 GPRESSURE: 308880 -38.7874 -201.79 -29.5993 -104.964 211.028 -134.158 28.9216 18.0859 447.743 PRESSAVG: 308880 63.2313 -125.177 65.2481 -108.843 9.67687 -104.09 41.5195 -47.4824 -25.7096 GPRESSAVG: 308880 63.5242 -129.259 71.5074 -108.079 6.45956 -114.648 20.6744 -47.9033 -24.0912 TIMING: 308880 CPU: 980.975, 0.00309363/step Wall: 980.975, 0.00309364/step, 0.164238 hours remaining, 238.910156 MB of memory in use. ENERGY: 308880 3977.7167 20213.0406 14665.1636 228.9015 -203323.0122 3121.0150 133.3261 0.0000 52229.2627 -108754.5859 300.1623 -160983.8486 -108391.4662 298.9866 175.8207 206.6612 764187.4766 15.7329 15.2975 PRESSURE: 308920 87.5919 12.1142 -96.4685 23.5817 -289.946 -92.9577 26.4799 -73.8246 348.192 GPRESSURE: 308920 106.07 -17.8235 -100.87 -27.5289 -194.284 14.9178 75.0001 25.1104 312.694 PRESSAVG: 308920 58.0776 9.97037 -123.966 29.3774 -56.7403 -113.305 -43.4206 -85.924 96.805 GPRESSAVG: 308920 55.0575 7.9327 -123.516 30.1085 -49.854 -98.2849 -33.1916 -85.9956 94.8782 TIMING: 308920 CPU: 981.099, 0.00309833/step Wall: 981.099, 0.00309833/step, 0.164452 hours remaining, 238.910156 MB of memory in use. ENERGY: 308920 4029.2503 20327.4437 14683.6933 265.4489 -203196.6677 2968.5472 130.0817 0.0000 52079.6024 -108712.6001 299.3022 -160792.2026 -108347.4114 299.6491 48.6124 74.8267 765084.6584 32.7141 33.3606 PRESSURE: 308960 -156.506 24.1802 -28.3585 58.6318 112.143 -239.789 140.606 -170.286 -483.003 GPRESSURE: 308960 -167.732 37.9955 -37.8295 9.22323 124.135 -327.205 195.014 -160.033 -405.848 PRESSAVG: 308960 -31.372 -85.5442 -42.5405 -68.419 82.6861 -192.402 106.536 -143.604 -52.0113 GPRESSAVG: 308960 -23.6167 -88.3104 -57.5259 -64.3178 67.5669 -201.365 119.166 -146.655 -45.3877 TIMING: 308960 CPU: 981.223, 0.0030843/step Wall: 981.223, 0.0030843/step, 0.163674 hours remaining, 238.910156 MB of memory in use. ENERGY: 308960 4019.6781 20351.8342 14680.2057 251.0938 -202888.4046 2871.5457 129.4194 0.0000 51796.2413 -108788.3863 297.6737 -160584.6276 -108428.7145 298.9246 -175.7885 -149.8151 764303.6880 -0.2324 -0.4792 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 309000 WRITING COORDINATES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART COORDINATES PRESSURE: 309000 90.5194 -58.3509 -244.373 -5.95358 -51.204 -254.686 -116.444 -215.014 103.691 GPRESSURE: 309000 29.5005 -98.0735 -245.526 -42.2189 95.2221 -152.614 -80.7559 -45.6188 90.4788 PRESSAVG: 309000 53.9852 53.9192 -190.573 94.6324 -115.484 -133.179 -41.6784 -78.1738 17.4761 GPRESSAVG: 309000 43.6919 55.712 -189.083 87.9273 -95.4128 -133.454 -46.1875 -72.8578 9.82218 TIMING: 309000 CPU: 981.371, 0.00371679/step Wall: 981.371, 0.00371679/step, 0.197196 hours remaining, 239.035156 MB of memory in use. ENERGY: 309000 3955.1050 20384.3066 14659.8806 238.6480 -202705.0488 2790.2371 139.8768 0.0000 51857.2472 -108679.7473 298.0243 -160536.9946 -108327.8204 297.7777 47.6688 71.7338 764552.7770 -14.6742 -13.9663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 309000 WRITING VELOCITIES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 309040 105.435 83.4573 300.851 112.491 -7.90661 185.967 426.114 186.921 412.783 GPRESSURE: 309040 118.834 -5.54566 263.567 57.3589 15.2052 68.1259 306.806 80.2654 448.494 PRESSAVG: 309040 -11.3472 -42.6939 -107.808 -2.51965 20.7321 89.5125 13.6374 102.048 -25.8729 GPRESSAVG: 309040 -6.85123 -38.7584 -99.5916 -2.32896 6.27378 84.0347 1.97163 101.876 -16.9777 TIMING: 309040 CPU: 981.51, 0.00345878/step Wall: 981.51, 0.00345879/step, 0.183469 hours remaining, 239.035156 MB of memory in use. ENERGY: 309040 3947.6823 20556.7329 14698.1013 218.6950 -203070.9640 2984.2909 136.5568 0.0000 51891.5373 -108637.3676 298.2214 -160528.9049 -108286.7556 298.7338 170.1038 194.1778 764363.8616 -5.4960 -5.8517 PRESSURE: 309080 42.8424 97.1251 -270.069 94.5881 -13.8409 -270.361 -144.372 -244.892 -82.9571 GPRESSURE: 309080 31.6293 177.449 -311.618 101.876 105.502 -206.937 -76.8876 -98.7092 -105.223 PRESSAVG: 309080 -56.3258 125.362 -151.776 137.756 97.9793 -74.321 -27.7775 -59.1905 23.1894 GPRESSAVG: 309080 -58.4983 126.463 -161.15 147.795 102.779 -62.0654 -17.8079 -72.8146 21.1529 TIMING: 309080 CPU: 981.634, 0.00310341/step Wall: 981.634, 0.00310341/step, 0.164584 hours remaining, 239.035156 MB of memory in use. ENERGY: 309080 4022.9082 20301.9339 14700.8664 239.8950 -203062.5556 2882.1462 135.7348 0.0000 52024.3319 -108754.7390 298.9846 -160779.0710 -108396.4487 298.2060 -17.9852 10.6360 764572.4137 21.6143 21.8112 PRESSURE: 309120 -40.3841 49.9323 -101.238 23.1771 60.9452 275.414 -18.3397 304.789 -321.208 GPRESSURE: 309120 47.1367 -10.2154 -258.315 22.8667 -24.104 210.508 78.4713 301.819 -252.689 PRESSAVG: 309120 38.157 60.0389 -191.501 44.397 -34.5868 -11.7461 -71.8208 18.156 -34.6352 GPRESSAVG: 309120 45.5531 66.9915 -186.191 31.9379 -37.5383 -16.6226 -70.8063 27.8918 -38.3332 TIMING: 309120 CPU: 981.757, 0.00307283/step Wall: 981.757, 0.00307283/step, 0.162928 hours remaining, 239.035156 MB of memory in use. ENERGY: 309120 4025.6409 20237.9031 14734.9327 231.4004 -202954.2624 2947.3974 123.3441 0.0000 51850.5687 -108803.0749 297.9859 -160653.6436 -108446.0077 298.6766 -100.2156 -76.5521 765354.0301 -10.3550 -10.1061 PRESSURE: 309160 143.692 -38.3529 -83.04 -88.7952 -95.6599 -57.3724 -89.7008 -60.1964 -171.719 GPRESSURE: 309160 75.4377 70.9172 -46.3542 9.15054 66.6948 -79.1107 24.1114 -34.966 -197.215 PRESSAVG: 309160 22.116 163.249 -72.2168 122.042 -14.6082 66.4088 -43.5717 78.2012 28.9864 GPRESSAVG: 309160 11.5174 156.153 -66.8284 122.854 -9.95266 61.4712 -49.7064 86.1039 34.4836 TIMING: 309160 CPU: 981.881, 0.003103/step Wall: 981.881, 0.003103/step, 0.164493 hours remaining, 239.035156 MB of memory in use. ENERGY: 309160 4016.3947 20282.6972 14653.6004 243.5655 -203570.9227 3327.5653 130.6430 0.0000 52073.3511 -108843.1055 299.2663 -160916.4566 -108481.8343 298.3438 -41.2290 -18.3607 765718.4461 12.1647 12.0161 PRESSURE: 309200 -185.039 30.6175 223.58 0.254803 -100.64 -200.941 208.061 -239.558 148.639 GPRESSURE: 309200 -94.1397 87.1057 203.425 -17.5255 -88.9311 -253.203 272.239 -214.539 153.994 PRESSAVG: 309200 95.316 41.1551 6.42134 7.06219 -8.62112 -73.3912 2.34521 -93.7163 29.3148 GPRESSAVG: 309200 107.833 44.3646 4.76131 4.95569 -9.93446 -65.1159 1.62726 -97.1699 19.1014 TIMING: 309200 CPU: 982.005, 0.00308887/step Wall: 982.005, 0.00308887/step, 0.16371 hours remaining, 239.035156 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: 309200 3977.0436 20282.1358 14632.0598 264.4665 -203090.1762 3153.2006 123.6745 0.0000 51910.5566 -108747.0389 298.3307 -160657.5955 -108383.8721 298.4676 -45.6802 -9.6922 765077.8099 38.6699 39.0001 PRESSURE: 309240 -24.5612 -122.701 -103.743 -134.838 -111.061 -55.2486 -117.598 -84.6498 257.679 GPRESSURE: 309240 -1.53562 -83.5187 -79.8823 -74.3839 -33.9832 -45.1232 -113.837 -104.59 240.891 PRESSAVG: 309240 38.9343 7.11729 76.4715 -13.9433 -37.3142 98.8663 59.2743 57.5593 13.8831 GPRESSAVG: 309240 30.2763 7.37203 79.0446 -12.1936 -40.3182 98.571 57.6303 43.0278 25.0825 TIMING: 309240 CPU: 982.128, 0.00309819/step Wall: 982.128, 0.00309819/step, 0.16417 hours remaining, 239.035156 MB of memory in use. ENERGY: 309240 4017.7943 20347.0879 14714.4884 230.1877 -203364.4727 3211.4226 115.2300 0.0000 52057.5735 -108670.6882 299.1756 -160728.2617 -108315.7099 298.5131 40.6857 68.4574 764125.8506 5.1677 5.0135 PRESSURE: 309280 6.94501 -81.6588 84.1893 -73.3194 224.929 -64.6893 114.291 -137.385 -221.181 GPRESSURE: 309280 -45.1686 -150.397 78.2991 -46.3554 276.939 -94.4773 -17.4768 -12.2323 -147.031 PRESSAVG: 309280 -28.9083 -99.069 55.152 -100.051 37.1318 -160.1 73.2489 -211.083 -33.3128 GPRESSAVG: 309280 -27.3366 -108.385 51.4197 -91.3415 42.3115 -164.324 73.7879 -201.321 -38.3791 TIMING: 309280 CPU: 982.253, 0.00310342/step Wall: 982.253, 0.00310342/step, 0.164412 hours remaining, 239.035156 MB of memory in use. ENERGY: 309280 4019.7941 20196.1953 14733.6494 231.4015 -203123.4055 3000.0185 114.2046 0.0000 52123.0849 -108705.0573 299.5521 -160828.1422 -108348.5550 299.2084 3.5643 28.2463 764985.5782 -8.3631 -7.8014 PRESSURE: 309320 -41.0186 -236.095 -208.834 -282.076 -236.47 55.9739 -247.958 -6.84028 -701.101 GPRESSURE: 309320 -27.3429 -294.894 -305.757 -209.21 -211.071 -28.3565 -118.77 -1.62711 -667.643 PRESSAVG: 309320 17.6659 -38.4499 -47.481 -56.0465 -153.855 -6.39338 -49.0074 -66.7034 70.7696 GPRESSAVG: 309320 16.3923 -33.9342 -50.0982 -57.6686 -158.033 -6.21313 -48.6968 -66.7397 74.2556 TIMING: 309320 CPU: 982.376, 0.00308561/step Wall: 982.376, 0.00308561/step, 0.163434 hours remaining, 239.035156 MB of memory in use. ENERGY: 309320 3981.3735 20329.7292 14750.9413 257.5622 -202764.6267 2587.8218 117.8596 0.0000 51992.3854 -108746.9538 298.8010 -160739.3392 -108400.9796 298.7142 -326.1964 -302.0190 765472.8530 -21.8063 -22.4617 PRESSURE: 309360 58.0698 194.992 204.639 112.059 109.177 -119.685 209.535 -148.999 -139.413 GPRESSURE: 309360 69.9067 121.069 194.808 46.9693 92.09 -19.9624 273.238 -43.587 -54.256 PRESSAVG: 309360 49.5835 -97.7147 -46.3719 -168.199 93.877 -16.3585 -67.2624 -69.1392 -14.8322 GPRESSAVG: 309360 46.544 -102.647 -49.5044 -166.839 97.1703 -13.1895 -61.4342 -63.0625 -14.4858 TIMING: 309360 CPU: 982.5, 0.00311103/step Wall: 982.5, 0.00311103/step, 0.164746 hours remaining, 239.035156 MB of memory in use. ENERGY: 309360 3972.0387 20419.2258 14725.1735 249.5840 -203324.9203 3232.8720 119.5531 0.0000 51847.2310 -108759.2422 297.9667 -160606.4732 -108401.6213 298.8980 9.2780 35.9136 765013.0567 42.8761 43.0762 PRESSURE: 309400 -143.232 -69.2304 36.4761 -141.9 -176.223 225.318 50.5719 144.259 -132.891 GPRESSURE: 309400 -137.816 5.68524 52.4286 -79.1188 -72.7506 253.919 15.4993 118.806 -142.297 PRESSAVG: 309400 8.2839 52.0982 76.1501 -25.9528 137.475 31.9358 87.2028 -1.04051 28.9852 GPRESSAVG: 309400 8.11651 65.3463 76.3981 -31.2078 139.02 30.7727 82.0817 -16.5705 25.2494 TIMING: 309400 CPU: 982.625, 0.0031027/step Wall: 982.625, 0.0031027/step, 0.164271 hours remaining, 239.035156 MB of memory in use. ENERGY: 309400 3989.2305 20278.1403 14731.8514 235.6882 -202884.4453 2749.3446 125.1418 0.0000 51941.9237 -108833.1249 298.5109 -160775.0486 -108477.4313 298.6571 -150.7821 -117.6212 766014.3269 58.2479 57.4620 PRESSURE: 309440 112.735 -209.173 101.382 -279.858 -107.013 -122.402 194.67 -248.62 -321.771 GPRESSURE: 309440 78.1068 -152.346 78.0268 -236.067 -49.6144 -101.668 75.6007 -238.871 -273.167 PRESSAVG: 309440 -52.4114 -54.2217 -3.71866 -126.266 -59.47 15.5896 53.0948 -108.839 59.614 GPRESSAVG: 309440 -51.2602 -64.0332 -1.27845 -123.007 -62.5147 15.6785 61.5209 -91.6478 62.3109 TIMING: 309440 CPU: 982.749, 0.00310037/step Wall: 982.749, 0.00310037/step, 0.164113 hours remaining, 239.035156 MB of memory in use. ENERGY: 309440 4020.4044 20249.1963 14654.7105 242.7163 -203053.0526 2852.8043 124.9169 0.0000 52109.0670 -108799.2371 299.4715 -160908.3040 -108447.5904 298.5528 -105.3498 -81.5582 764701.3320 -17.4225 -17.1547 PRESSURE: 309480 -74.0887 223.258 163.289 130.128 -165.294 193.686 256.431 141.839 182.452 GPRESSURE: 309480 -68.6488 219.525 150.962 111.225 -100.043 205.479 184.534 99.4732 195.427 PRESSAVG: 309480 23.6841 31.306 -44.1131 -47.0203 -83.0683 -12.342 56.9721 -107.321 -20.7253 GPRESSAVG: 309480 20.6688 37.4121 -39.6427 -48.8104 -81.1397 -12.4339 50.7055 -116.707 -20.5549 TIMING: 309480 CPU: 982.872, 0.00309296/step Wall: 982.872, 0.00309296/step, 0.163687 hours remaining, 239.035156 MB of memory in use. ENERGY: 309480 4001.0314 20492.7379 14745.7145 271.4249 -203202.2840 2952.3085 119.9996 0.0000 51776.3886 -108842.6786 297.5596 -160619.0672 -108485.8720 299.2741 -18.9769 8.9118 765178.3833 -26.7032 -27.0086 PRESSURE: 309520 115.683 -98.4934 -133.815 -188.005 336.932 -268.827 -74.4967 -201.214 -87.0109 GPRESSURE: 309520 190.958 -131.543 -157.706 -210.88 343.404 -243.435 30.7963 -244.453 -95.3516 PRESSAVG: 309520 -79.6012 129.393 -68.729 35.695 71.3229 -102.429 4.14958 -95.2576 8.79384 GPRESSAVG: 309520 -71.9856 109.579 -59.4223 42.406 69.7857 -105.54 3.17173 -94.7815 6.36724 TIMING: 309520 CPU: 982.997, 0.00311418/step Wall: 982.997, 0.00311418/step, 0.164774 hours remaining, 239.035156 MB of memory in use. ENERGY: 309520 3953.2482 20309.3608 14713.8582 253.7261 -202987.5260 2841.3529 119.6867 0.0000 51975.0817 -108821.2113 298.7015 -160796.2930 -108460.2693 299.2474 121.8679 146.3368 764969.5136 0.1718 1.3891 PRESSURE: 309560 -10.294 -35.5681 280.235 -58.3817 -27.0705 122.837 269.982 201.971 563.021 GPRESSURE: 309560 6.93232 -9.78041 218.194 -79.9838 22.2838 32.5147 147.521 260.187 566.275 PRESSAVG: 309560 25.2764 50.3357 19.798 -11.6392 -3.29083 -114.418 46.3748 -27.7949 -12.2087 GPRESSAVG: 309560 26.0709 57.8137 8.34041 -14.7757 0.577955 -120.252 46.3282 -13.5455 -17.7109 TIMING: 309560 CPU: 983.122, 0.003126/step Wall: 983.122, 0.003126/step, 0.165365 hours remaining, 239.035156 MB of memory in use. ENERGY: 309560 3979.7770 20341.3406 14795.6135 245.6690 -203316.1329 3196.7182 115.8308 0.0000 51746.9454 -108894.2384 297.3904 -160641.1839 -108537.5393 297.7754 175.2188 198.4969 763794.5309 3.2590 2.9793 PRESSURE: 309600 -156.244 12.2022 -177.647 13.3887 28.1329 73.7263 -234.669 126.228 633.323 GPRESSURE: 309600 -75.866 96.181 -119.615 -44.1918 42.6831 98.6645 -252.652 291.926 619.827 PRESSAVG: 309600 -26.5075 -41.0867 1.97006 -47.4792 48.3836 153.521 -33.4362 218.577 44.6846 GPRESSAVG: 309600 -24.6536 -32.8221 -4.03701 -58.9954 39.2197 155.491 -24.9908 209.308 53.2227 TIMING: 309600 CPU: 983.245, 0.00307926/step Wall: 983.245, 0.00307926/step, 0.162859 hours remaining, 239.035156 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: 309600 3992.4682 20311.1737 14694.0441 254.1337 -203653.0165 3189.9198 121.7908 0.0000 52188.2263 -108901.2598 299.9265 -161089.4862 -108543.0695 298.4705 168.4042 195.5481 763184.2699 22.1869 22.5963 PRESSURE: 309640 -14.1437 80.2267 146.395 110.035 -333.603 127.885 70.2767 193.76 34.7619 GPRESSURE: 309640 -58.5478 84.4066 154.078 153.479 -272.593 29.5529 288.711 84.0511 89.8311 PRESSAVG: 309640 -17.5482 -89.5024 110.829 -66.4595 -89.9801 -7.43384 38.7743 44.298 40.5749 GPRESSAVG: 309640 -25.1162 -88.1043 115.123 -50.2812 -80.8124 -3.1742 31.9803 31.261 38.6186 TIMING: 309640 CPU: 983.37, 0.0031182/step Wall: 983.37, 0.0031182/step, 0.164884 hours remaining, 239.035156 MB of memory in use. ENERGY: 309640 3944.0903 20462.6197 14731.7064 244.7620 -203021.5035 2697.4756 128.5702 0.0000 51973.7893 -108838.4901 298.6941 -160812.2794 -108473.4035 298.5014 -104.3281 -80.4366 765177.5037 -22.3178 -22.4366 PRESSURE: 309680 -210.806 -198.404 214.736 -193.226 -397.08 -139.927 148.367 -87.55 -253.8 GPRESSURE: 309680 -185.584 -337.693 108.755 -250.067 -408.606 -132.521 139.095 -137.923 -194.068 PRESSAVG: 309680 -17.1433 -67.6555 147.744 -47.6863 -60.0256 -80.8257 64.7068 -16.4953 -46.5116 GPRESSAVG: 309680 -14.6766 -74.3169 150.308 -55.5308 -63.2792 -84.3862 71.1849 -8.79706 -45.6727 TIMING: 309680 CPU: 983.493, 0.00307643/step Wall: 983.493, 0.00307644/step, 0.162641 hours remaining, 239.035156 MB of memory in use. ENERGY: 309680 3935.2103 20529.6926 14716.2682 259.4073 -202968.4874 2773.5035 125.7864 0.0000 51913.5464 -108715.0729 298.3479 -160628.6192 -108365.4256 298.5704 -287.2287 -262.7529 765033.6957 -41.2268 -41.2095 PRESSURE: 309720 -187.054 -171.992 174.054 -196.516 -129.175 -71.4444 129.655 -5.85642 53.5082 GPRESSURE: 309720 -176.425 -165.802 188.655 -51.4422 -68.7434 -84.5543 155.582 -83.6453 39.3372 PRESSAVG: 309720 27.5922 -93.0046 149.525 -111.633 35.498 -119.113 96.2069 -57.802 -19.281 GPRESSAVG: 309720 25.7953 -98.7949 157.434 -111.884 38.479 -107.607 76.9669 -54.3745 -20.2286 TIMING: 309720 CPU: 983.617, 0.00310506/step Wall: 983.617, 0.00310506/step, 0.16412 hours remaining, 239.035156 MB of memory in use. ENERGY: 309720 3986.8320 20546.7533 14713.3093 248.2981 -203024.4177 2879.4637 128.8546 0.0000 51770.9907 -108749.9161 297.5286 -160520.9067 -108406.9448 298.4454 -87.5736 -68.6105 764386.1761 14.6031 14.6819 PRESSURE: 309760 -57.5633 18.924 59.2029 31.8231 90.8612 44.0913 -0.529907 76.8889 -43.0482 GPRESSURE: 309760 15.8143 27.2692 -25.6355 53.3465 32.8404 65.5585 21.7166 178.169 43.8564 PRESSAVG: 309760 30.0288 -71.0548 40.0365 -74.0704 5.25766 22.7442 -10.0118 65.9548 -13.4395 GPRESSAVG: 309760 31.5871 -56.1498 28.5432 -72.0084 3.10212 12.5613 -4.75487 64.9656 -12.0338 TIMING: 309760 CPU: 983.741, 0.0031038/step Wall: 983.741, 0.0031038/step, 0.164018 hours remaining, 239.035156 MB of memory in use. ENERGY: 309760 3954.6324 20425.7712 14677.5989 260.1265 -203094.1128 3023.3621 108.7949 0.0000 51983.0896 -108660.7371 298.7475 -160643.8267 -108300.4699 298.6319 -3.2501 30.8371 764551.7251 7.2823 7.5518 PRESSURE: 309800 258.676 -103.381 63.7951 -87.2171 40.2835 -117.045 37.556 -99.7855 373.117 GPRESSURE: 309800 235.741 -31.1015 50.5131 -108.065 138.398 -213.511 127.956 -220.726 347.184 PRESSAVG: 309800 -24.5533 -120.028 -105.071 -109.181 -39.0433 -152.072 -149.668 -120.521 21.3768 GPRESSAVG: 309800 -23.0653 -123.797 -96.8862 -105.377 -37.1542 -146.394 -143.8 -119.855 17.914 TIMING: 309800 CPU: 983.865, 0.00309719/step Wall: 983.865, 0.00309719/step, 0.163635 hours remaining, 239.035156 MB of memory in use. ENERGY: 309800 3906.5968 20490.3000 14712.8599 244.4891 -202610.5402 2616.2658 112.3620 0.0000 51827.2218 -108700.4449 297.8518 -160527.6667 -108344.2869 298.4288 224.0256 240.4406 765735.4967 -14.0733 -14.1018 PRESSURE: 309840 -130.919 195.414 -404.928 183.153 85.4606 -44.209 -386.668 -55.246 145.429 GPRESSURE: 309840 -31.8383 191.291 -468.802 84.1025 99.9586 32.2752 -292.693 -125.091 121.542 PRESSAVG: 309840 -21.3459 -120.005 -76.4024 -122.698 91.3624 -14.2552 -85.4997 -12.6851 -25.1952 GPRESSAVG: 309840 -20.3613 -125.04 -77.7596 -125.626 87.7769 -16.6984 -88.1702 -22.5981 -23.2866 TIMING: 309840 CPU: 983.989, 0.00309482/step Wall: 983.989, 0.00309482/step, 0.163475 hours remaining, 239.035156 MB of memory in use. ENERGY: 309840 3939.2604 20458.3325 14661.5495 252.5920 -203256.8460 3020.6850 119.0714 0.0000 52031.5694 -108773.7858 299.0261 -160805.3552 -108423.7232 298.3325 33.3234 63.2207 762604.0221 14.9404 14.7097 PRESSURE: 309880 201.951 -226.18 -121.756 -195.257 36.9817 -35.3498 -79.9106 -41.2495 55.3237 GPRESSURE: 309880 194.653 -177.028 -81.4497 -250.038 130.077 -116.578 -30.2834 -64.1089 35.06 PRESSAVG: 309880 24.2172 -114.259 -144.435 -102.007 72.275 -14.7568 -107.899 -23.0252 -0.341974 GPRESSAVG: 309880 20.5895 -119.542 -151.249 -107.236 75.415 -12.3714 -112.119 -14.489 0.573061 TIMING: 309880 CPU: 984.113, 0.00309655/step Wall: 984.113, 0.00309655/step, 0.163532 hours remaining, 239.035156 MB of memory in use. ENERGY: 309880 3962.6580 20353.3047 14687.9397 261.0906 -203311.4984 3114.7874 116.2120 0.0000 51913.9743 -108901.5316 298.3503 -160815.5059 -108540.2224 298.6312 98.0856 119.9300 762234.7929 32.0501 32.1925 PRESSURE: 309920 -91.1975 -139.213 -319.737 -85.1849 -248.604 -237.603 -214.997 -307.618 214.198 GPRESSURE: 309920 -43.7672 -73.9493 -298.506 72.098 -246.949 -181.319 -185.543 -259.292 264.619 PRESSAVG: 309920 38.8298 -65.6129 -174.921 -21.8324 -34.4459 -41.4489 -97.7973 -77.9506 -0.446311 GPRESSAVG: 309920 42.6056 -57.6845 -168.497 -13.2547 -36.1278 -44.2116 -89.6811 -77.6231 -3.78507 TIMING: 309920 CPU: 984.237, 0.00311551/step Wall: 984.237, 0.00311551/step, 0.164499 hours remaining, 239.035156 MB of memory in use. ENERGY: 309920 3924.9280 20519.4577 14693.4934 262.7350 -203305.7786 2986.1942 118.8835 0.0000 51929.8021 -108870.2847 298.4413 -160800.0868 -108504.4722 298.7060 -41.8677 -8.6991 762999.6664 1.3125 0.8976 PRESSURE: 309960 -472.096 132.294 -2.42673 180.612 -662.576 64.6647 47.3446 -8.75542 -425.987 GPRESSURE: 309960 -400.521 115.987 7.26577 -6.23477 -631.467 18.2792 -27.8352 -130.929 -460.477 PRESSAVG: 309960 117.587 85.0691 -133.914 141.211 -72.1582 -74.7192 -50.3323 -143.338 15.5318 GPRESSAVG: 309960 115.972 87.2477 -130.701 137.761 -74.6047 -76.9143 -59.0245 -142.716 19.9212 TIMING: 309960 CPU: 984.361, 0.00309085/step Wall: 984.361, 0.00309085/step, 0.163162 hours remaining, 239.035156 MB of memory in use. ENERGY: 309960 3949.9578 20457.4556 14621.4999 252.2626 -202710.7689 2632.8958 128.5993 0.0000 51782.5079 -108885.5900 297.5948 -160668.0979 -108534.2839 297.9091 -520.2199 -497.4881 765399.1156 20.3204 20.4293 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: 310000 122.426 -181.719 -57.8007 -211.296 -30.3602 -139.722 -57.6161 -222.8 -1.55431 GPRESSURE: 310000 78.8454 -206.007 7.49163 -28.5788 34.033 -78.0274 50.2547 -225.512 48.735 PRESSAVG: 310000 -91.5502 -88.5147 -69.6665 -84.496 27.7998 27.1123 -41.8914 -61.1746 -4.30545 GPRESSAVG: 310000 -94.9194 -91.0607 -77.3393 -93.3946 30.8244 26.0509 -30.8075 -64.2541 -3.39393 TIMING: 310000 CPU: 984.592, 0.00578038/step Wall: 984.592, 0.00578038/step, 0.305076 hours remaining, 239.035156 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: 310000 4016.6323 20355.4418 14677.8704 242.2925 -203511.7803 3183.6147 118.3522 0.0000 52108.2761 -108809.3005 299.4670 -160917.5766 -108443.4227 298.2048 30.1704 53.8711 764432.9483 -22.6853 -22.4963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 PRESSURE: 310040 -312.733 4.9554 95.9315 -53.9637 332.04 47.7197 96.462 -25.1645 122.905 GPRESSURE: 310040 -187.983 101.881 90.0097 -165.951 263.826 95.68 91.1839 -36.3021 129.229 PRESSAVG: 310040 -74.8276 -33.1596 130.194 -75.9289 121.677 60.6595 122.208 -14.2904 14.8438 GPRESSAVG: 310040 -66.8243 -20.0064 126.16 -71.4784 116.976 67.4498 121.041 -19.0867 10.9107 TIMING: 310040 CPU: 984.739, 0.0036749/step Wall: 984.739, 0.0036749/step, 0.193912 hours remaining, 239.035156 MB of memory in use. ENERGY: 310040 3991.4434 20618.7588 14725.4561 259.3179 -203122.3048 2950.0374 112.0292 0.0000 51644.9563 -108820.3057 296.8043 -160465.2619 -108463.7118 298.6208 47.4037 68.3573 764291.3730 20.5645 20.3540 PRESSURE: 310080 369.788 45.603 -223.376 -39.3114 -19.2572 -180.712 -189.093 -173.299 135.252 GPRESSURE: 310080 318.871 -57.8206 -146.277 86.3421 120.322 -244.21 -157.652 -129.773 120.113 PRESSAVG: 310080 -85.5205 39.8588 29.695 -34.8896 -38.0324 -10.1386 44.3261 -42.3283 15.2634 GPRESSAVG: 310080 -93.671 33.8536 30.921 -31.3634 -29.6176 -11.4156 43.004 -24.7565 14.929 TIMING: 310080 CPU: 984.863, 0.00309857/step Wall: 984.863, 0.00309857/step, 0.163467 hours remaining, 239.035156 MB of memory in use. ENERGY: 310080 3922.6980 20481.9633 14676.3125 232.3445 -202850.8893 2872.5457 121.6386 0.0000 51793.3790 -108750.0077 297.6573 -160543.3867 -108393.7665 297.8767 161.9276 186.4352 764660.1528 -36.0965 -36.1199 PRESSURE: 310120 -161.307 179.597 138.026 120.64 121.423 -167.372 195.383 -70.7643 -205.012 GPRESSURE: 310120 -37.0802 174.057 35.545 131.892 68.5435 -77.958 204.861 -46.9198 -199.279 PRESSAVG: 310120 -39.8122 95.6306 -5.40403 24.1075 173.254 -74.3018 45.1255 -29.823 -33.1937 GPRESSAVG: 310120 -40.5928 90.3072 -1.61976 21.7422 167.478 -71.9876 42.7075 -44.5157 -26.2075 TIMING: 310120 CPU: 984.987, 0.00310649/step Wall: 984.987, 0.00310649/step, 0.16385 hours remaining, 239.035156 MB of memory in use. ENERGY: 310120 3950.3477 20473.0965 14735.8569 278.5653 -203521.6188 3177.6090 113.6098 0.0000 51940.3483 -108852.1853 298.5019 -160792.5335 -108492.0090 298.1158 -81.6318 -55.9384 763433.6585 33.4159 33.5592 PRESSURE: 310160 -40.3544 -101.092 -134.187 -85.257 66.233 242.716 -64.1568 327.683 -528.141 GPRESSURE: 310160 -129.627 -54.1158 -185.39 -169.29 190.881 203.74 35.0294 176.461 -488.169 PRESSAVG: 310160 18.4708 103.436 -78.7309 87.1783 102.022 -77.833 -13.5116 34.3579 32.061 GPRESSAVG: 310160 21.8131 108.159 -82.9198 91.3535 106.448 -79.8392 -17.5904 35.3245 24.2249 TIMING: 310160 CPU: 985.113, 0.00315127/step Wall: 985.113, 0.00315127/step, 0.166177 hours remaining, 239.035156 MB of memory in use. ENERGY: 310160 3969.1654 20533.4102 14751.7997 240.4382 -202962.6000 2783.5477 111.6702 0.0000 51818.1150 -108754.4536 297.7994 -160572.5686 -108401.3411 298.5975 -167.4209 -142.3052 764240.5871 50.8513 50.8286 PRESSURE: 310200 -379.142 163.507 173.69 242.023 -26.822 -155.936 206.31 -121.842 -25.6265 GPRESSURE: 310200 -322.49 92.9285 103.774 182.093 -90.0431 -102.081 232.322 -101.111 42.255 PRESSAVG: 310200 -71.441 -58.2352 -157.342 -12.8243 24.1221 51.4555 -106.181 101.169 -118.227 GPRESSAVG: 310200 -76.514 -59.9113 -157.748 -22.5228 21.8072 45.8594 -90.7046 97.4338 -109.518 TIMING: 310200 CPU: 985.238, 0.00310096/step Wall: 985.238, 0.00310097/step, 0.16349 hours remaining, 239.035156 MB of memory in use. ENERGY: 310200 4021.8048 20423.6337 14684.7900 249.2103 -202722.3720 2596.2191 110.0570 0.0000 51875.5508 -108761.1063 298.1295 -160636.6571 -108402.6962 298.8039 -143.8636 -123.4261 764817.7632 -55.1821 -54.7417 PRESSURE: 310240 -79.29 334.863 -305.458 410.3 -63.2975 178.775 -288.06 165.733 -429.317 GPRESSURE: 310240 -121.082 333.568 -260.879 312.63 10.1341 181.299 -168.92 49.3316 -372.429 PRESSAVG: 310240 -52.3947 84.0877 -50.2084 169.102 123.083 52.6277 -28.5778 79.5943 -47.7355 GPRESSAVG: 310240 -46.1724 82.9002 -40.998 182.012 117.772 50.1676 -39.7577 89.3043 -48.3285 TIMING: 310240 CPU: 985.363, 0.00312558/step Wall: 985.363, 0.00312558/step, 0.164753 hours remaining, 239.035156 MB of memory in use. ENERGY: 310240 3902.3580 20336.4299 14737.8420 252.1396 -203141.9032 3010.7196 113.4834 0.0000 52007.7898 -108781.1410 298.8895 -160788.9309 -108421.7717 298.1459 -190.6348 -161.1255 763689.4175 7.6511 7.7571 PRESSURE: 310280 -118.487 8.69655 12.4448 80.1906 -165.987 -34.6356 52.9277 -149.473 46.2578 GPRESSURE: 310280 -49.6505 -37.3238 21.5296 32.2042 -150.97 6.07093 -20.3165 -205.583 47.6649 PRESSAVG: 310280 -20.2703 25.9897 -108.757 98.3461 5.85148 116.265 -79.8668 45.8799 87.2587 GPRESSAVG: 310280 -19.6404 24.0009 -110.267 89.9155 12.0743 122.357 -69.3216 45.9178 79.5128 TIMING: 310280 CPU: 985.486, 0.00308941/step Wall: 985.486, 0.00308941/step, 0.162812 hours remaining, 239.035156 MB of memory in use. ENERGY: 310280 4005.8227 20276.0598 14736.0052 251.1263 -203222.0411 2993.9052 121.1534 0.0000 51959.0732 -108878.8953 298.6095 -160837.9685 -108533.4999 298.8382 -79.4052 -50.9853 763722.8417 24.2800 23.9822 PRESSURE: 310320 -333.383 -71.8681 -2.25796 5.23854 -32.6911 224.982 11.4565 89.1819 -4.43378 GPRESSURE: 310320 -368.903 62.0768 16.6738 69.4306 -13.0024 248.877 170.884 142.857 101.031 PRESSAVG: 310320 64.3195 -125.631 -33.7775 -54.82 100.041 50.1369 5.77527 -87.3067 60.094 GPRESSAVG: 310320 64.0055 -126.801 -40.5001 -56.1263 101.511 50.6607 -3.82576 -92.1711 60.56 TIMING: 310320 CPU: 985.61, 0.0031044/step Wall: 985.61, 0.0031044/step, 0.163567 hours remaining, 239.035156 MB of memory in use. ENERGY: 310320 4033.4629 20475.6318 14610.4545 240.3193 -203216.7624 2932.3521 122.8785 0.0000 51818.7958 -108982.8676 297.8033 -160801.6633 -108632.3287 298.3964 -123.5027 -93.6247 764598.1525 74.8182 75.3590 PRESSURE: 310360 -276.571 -159.726 98.0147 -91.3539 -102.461 257.084 94.8838 181.148 -197.401 GPRESSURE: 310360 -220.106 -260.518 156.197 -27.6565 -121.732 228.847 189.273 33.8801 -153.314 PRESSAVG: 310360 -50.9964 -63.0594 92.0589 13.0358 4.95983 101.015 82.2659 -14.3947 -46.2793 GPRESSAVG: 310360 -51.4438 -58.3516 103.076 20.6987 2.10858 97.0212 83.6749 -17.8399 -44.4563 TIMING: 310360 CPU: 985.734, 0.00309328/step Wall: 985.734, 0.00309328/step, 0.162947 hours remaining, 239.035156 MB of memory in use. ENERGY: 310360 3997.6892 20487.1924 14692.1378 246.9828 -203378.2060 2965.7006 118.1688 0.0000 51782.6766 -109087.6578 297.5958 -160870.3345 -108731.9150 297.7354 -192.1443 -165.0507 765482.7731 -30.7720 -31.2638 PRESSURE: 310400 -28.3777 91.4966 -45.1136 92.6832 81.2048 85.1045 -86.2631 26.8155 -210.064 GPRESSURE: 310400 -63.4164 7.46432 -145.845 95.1364 188.575 60.8078 52.6365 47.6549 -202.445 PRESSAVG: 310400 -66.8062 4.79067 29.5596 45.4846 12.5845 -45.7771 9.58288 -95.3778 -37.7852 GPRESSAVG: 310400 -66.3762 -2.98555 21.0319 42.9067 19.6841 -48.6002 13.0989 -79.7646 -44.5094 TIMING: 310400 CPU: 985.858, 0.00309795/step Wall: 985.858, 0.00309795/step, 0.163159 hours remaining, 239.035156 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: 310400 3913.1098 20266.5681 14611.0518 231.9426 -203028.6674 2773.4097 102.6270 0.0000 52022.8279 -109107.1304 298.9759 -161129.9583 -108740.2423 297.8671 -52.4122 -25.7620 765502.8258 -30.6690 -30.4005 PRESSURE: 310440 114.82 104.488 -43.1088 55.3435 213.609 301.812 -86.4988 162.899 258.461 GPRESSURE: 310440 164.646 7.52838 -57.7801 51.7283 281.119 314.074 2.40352 197.268 231.236 PRESSAVG: 310440 70.1471 41.8614 -27.0382 9.40176 -44.7198 101.651 -78.8153 1.28269 -6.13184 GPRESSAVG: 310440 64.046 43.8172 -23.8204 11.9871 -53.3715 104.985 -77.5947 -15.3535 7.53215 TIMING: 310440 CPU: 985.982, 0.00309767/step Wall: 985.982, 0.00309767/step, 0.16311 hours remaining, 239.175781 MB of memory in use. ENERGY: 310440 3844.2091 20301.6179 14687.8529 241.0557 -203438.8319 3305.8987 110.1066 0.0000 51719.7291 -109228.3619 297.2340 -160948.0910 -108853.1960 297.4797 195.6300 225.6671 764354.5308 6.4318 6.0689 PRESSURE: 310480 131.593 -174.671 -36.0788 -237.428 223.109 -48.9016 -97.3089 -101.163 -53.5204 GPRESSURE: 310480 92.034 -167.682 -64.0003 -119.935 309.447 -47.7264 -30.9857 -114.377 -8.32842 PRESSAVG: 310480 -159.193 -9.77612 -44.4921 -69.0873 82.8703 82.6973 -89.3069 -21.4557 -53.4466 GPRESSAVG: 310480 -152.859 -6.0671 -39.6674 -69.76 86.5119 89.4651 -96.2692 -27.2442 -62.9362 TIMING: 310480 CPU: 986.105, 0.00308688/step Wall: 986.105, 0.00308688/step, 0.162507 hours remaining, 239.175781 MB of memory in use. ENERGY: 310480 3956.8392 20289.4601 14674.4911 230.9130 -203514.6309 3268.2200 110.3020 0.0000 51727.6789 -109256.7266 297.2797 -160984.4055 -108897.2303 297.8358 100.3937 131.0510 763373.3474 -43.2564 -43.0945 PRESSURE: 310520 51.9947 36.7324 10.2395 -36.565 -255.39 210.992 37.9927 181.438 -168.899 GPRESSURE: 310520 99.8095 48.3214 -8.76977 -1.42243 -245.62 69.5016 84.4288 129.987 -175.245 PRESSAVG: 310520 28.6498 4.84721 36.1494 -62.8866 19.4917 -0.0486135 17.9261 -52.373 -16.3626 GPRESSAVG: 310520 26.0903 4.51833 24.8305 -58.2877 12.7941 4.30345 31.2712 -55.0059 -9.62555 TIMING: 310520 CPU: 986.229, 0.00308983/step Wall: 986.229, 0.00308984/step, 0.162628 hours remaining, 239.175781 MB of memory in use. ENERGY: 310520 3854.3328 20550.9771 14650.9919 241.9644 -202884.9223 2691.0130 105.9368 0.0000 51684.8105 -109104.8957 297.0333 -160789.7062 -108736.8863 297.5338 -124.0983 -107.0186 765322.1282 10.5930 9.7530 PRESSURE: 310560 203.941 155.428 -78.2119 153.849 -272.863 -88.7189 -19.9848 -62.0689 -329.685 GPRESSURE: 310560 206.233 71.3368 -168.082 184.853 -156.184 -111.005 53.8278 1.86957 -363.163 PRESSAVG: 310560 -103.869 40.5796 -33.101 -1.72827 24.0109 -56.2057 15.4486 -52.7152 -77.0139 GPRESSAVG: 310560 -96.9569 40.9454 -30.3226 -7.22623 29.5548 -57.7191 3.43215 -48.5164 -87.626 TIMING: 310560 CPU: 986.353, 0.0030956/step Wall: 986.353, 0.00309559/step, 0.162897 hours remaining, 239.175781 MB of memory in use. ENERGY: 310560 3966.7692 20520.6099 14605.2299 253.3374 -203334.0995 2976.2318 114.4107 0.0000 51872.0498 -109025.4608 298.1094 -160897.5106 -108664.9996 297.5736 -132.8690 -104.3712 765457.2260 -52.2906 -51.6760 PRESSURE: 310600 110.465 32.8954 -25.9661 83.8983 29.6059 -21.7663 -8.19451 -30.6653 256.093 GPRESSURE: 310600 157.67 -4.61088 44.9516 175.656 -40.9005 -6.70017 -56.9806 -1.3773 369.269 PRESSAVG: 310600 26.4067 -23.5161 -95.3722 6.59702 23.7349 -58.0361 -59.7948 -38.3021 67.7155 GPRESSAVG: 310600 22.4151 -21.7824 -89.8265 9.24256 16.9225 -67.804 -66.0061 -28.6516 77.3956 TIMING: 310600 CPU: 986.477, 0.00310097/step Wall: 986.477, 0.00310096/step, 0.163145 hours remaining, 239.175781 MB of memory in use. ENERGY: 310600 3924.6001 20366.6236 14655.4485 247.4449 -203394.5883 3271.2763 109.2727 0.0000 51854.8301 -108965.0921 298.0104 -160819.9221 -108593.0852 298.7758 132.0546 162.0129 764599.1685 39.2857 38.9111 PRESSURE: 310640 -152.02 22.36 -4.56592 78.0112 18.4167 14.9694 30.6029 14.3241 285.328 GPRESSURE: 310640 -173.6 28.0338 -23.5512 88.4725 75.6087 -17.4332 34.1036 43.8488 329.348 PRESSAVG: 310640 43.5173 -61.4938 -42.8126 -9.13166 -139.994 -28.4822 -19.1668 -44.1874 66.0584 GPRESSAVG: 310640 40.7444 -66.3678 -44.8767 -14.0365 -134.107 -16.0273 -9.68606 -49.324 62.4603 TIMING: 310640 CPU: 986.601, 0.00310409/step Wall: 986.601, 0.00310409/step, 0.163275 hours remaining, 239.175781 MB of memory in use. ENERGY: 310640 3930.6405 20366.9794 14717.4245 263.4141 -203448.6034 3068.8574 124.6924 0.0000 51926.0509 -109050.5442 298.4197 -160976.5951 -108705.4302 298.5526 50.5750 77.1191 764030.0951 -10.1394 -10.3008 PRESSURE: 310680 37.1391 -178.522 -32.4924 -181.707 47.153 -65.5542 3.07704 -68.7611 -164.955 GPRESSURE: 310680 121.929 -92.0894 -25.1685 -241.758 64.9742 -96.2913 211.43 -26.1691 -176.709 PRESSAVG: 310680 -20.6921 -41.5741 33.0443 -5.99922 67.0018 38.8946 72.9644 45.2092 -35.6626 GPRESSAVG: 310680 -18.2391 -37.0539 33.0785 -7.72115 62.505 21.1121 74.7362 43.5627 -32.9019 TIMING: 310680 CPU: 986.724, 0.00306931/step Wall: 986.724, 0.00306931/step, 0.161411 hours remaining, 239.175781 MB of memory in use. ENERGY: 310680 3930.5686 20200.4075 14701.3552 239.4208 -203283.9473 2952.0583 122.7453 0.0000 52128.2675 -109009.1240 299.5819 -161137.3916 -108643.1146 298.1356 -26.8876 3.3982 763539.0579 3.5490 3.7880 PRESSURE: 310720 -532.301 201.857 170.86 142.972 -382.557 -101.649 214.138 -108.713 -81.7394 GPRESSURE: 310720 -471.784 91.1289 200.791 103.343 -328.915 -156.764 143.276 -98.7636 -128.249 PRESSAVG: 310720 52.4478 9.96336 27.2495 -31.6572 28.3091 -72.2438 69.4942 -81.0491 57.4976 GPRESSAVG: 310720 52.8922 4.32786 22.6754 -29.1076 33.0551 -75.2356 63.6531 -73.4238 51.088 TIMING: 310720 CPU: 986.848, 0.00311588/step Wall: 986.848, 0.00311587/step, 0.163826 hours remaining, 239.175781 MB of memory in use. ENERGY: 310720 3878.6863 20431.5153 14671.9439 235.2768 -202917.4320 2513.6374 114.1175 0.0000 51972.6273 -109099.6275 298.6874 -161072.2548 -108733.5297 297.9724 -332.1990 -309.6492 764110.3381 46.0849 45.6785 PRESSURE: 310760 -84.6153 -43.2072 -6.51481 -80.1335 -269.511 -16.4885 0.627877 -23.5892 -197.077 GPRESSURE: 310760 36.9288 -74.0955 -67.5262 57.7304 -294.666 122.121 50.3933 25.9408 -209.759 PRESSAVG: 310760 47.51 -1.08281 94.7999 -50.7096 -120.708 31.136 112.505 29.2524 -23.5967 GPRESSAVG: 310760 47.873 -3.60046 94.3215 -49.5829 -126.536 35.1049 113.072 27.3426 -17.6547 TIMING: 310760 CPU: 986.972, 0.00307995/step Wall: 986.972, 0.00307995/step, 0.161903 hours remaining, 239.175781 MB of memory in use. ENERGY: 310760 3974.6848 20220.9150 14608.8367 247.0471 -202924.8630 2700.9857 113.5621 0.0000 51927.0974 -109131.7342 298.4257 -161058.8316 -108759.4887 297.7542 -183.7342 -155.8322 764470.1366 -32.2650 -32.1059 PRESSURE: 310800 243.404 166.669 -114.71 175.097 -49.7137 193.247 -99.9856 195.435 -284.878 GPRESSURE: 310800 256.5 174.628 -202.887 73.1771 -31.5789 95.1681 -123.274 160.466 -234.581 PRESSAVG: 310800 -21.29 17.8306 -59.049 8.67185 -88.7266 -26.1613 -49.2118 -39.7316 10.8476 GPRESSAVG: 310800 -16.9435 16.0841 -56.2543 10.3632 -92.3186 -19.107 -50.0289 -37.4071 8.68059 TIMING: 310800 CPU: 987.095, 0.00308851/step Wall: 987.095, 0.00308851/step, 0.162319 hours remaining, 239.175781 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: 310800 3991.8774 20444.6923 14692.9500 226.7134 -203416.2432 2896.4407 118.7294 0.0000 51992.2939 -109052.5459 298.8004 -161044.8398 -108696.2328 297.8023 -30.3959 -3.2199 763843.1467 -33.0563 -33.5272 PRESSURE: 310840 -162.897 39.9687 -45.7907 86.9658 -150.588 274.014 -65.588 230.736 -64.6411 GPRESSURE: 310840 -138.65 -18.1799 -114.036 123.817 -68.4505 364.994 8.25104 151.111 -98.5395 PRESSAVG: 310840 80.4434 31.8131 -21.6373 57.7723 -3.95217 123.234 -26.2958 103.579 -81.5059 GPRESSAVG: 310840 74.2099 39.4141 -25.8493 51.1253 5.20043 128.967 -32.1609 95.3469 -84.1603 TIMING: 310840 CPU: 987.219, 0.00309996/step Wall: 987.219, 0.00309996/step, 0.162886 hours remaining, 239.175781 MB of memory in use. ENERGY: 310840 3996.6989 20432.6950 14645.8460 239.7175 -203104.5185 2928.5685 122.2197 0.0000 51745.9202 -108992.8528 297.3845 -160738.7730 -108633.6844 297.8031 -126.0421 -101.8800 765107.8739 -1.6716 -1.5833 PRESSURE: 310880 55.4862 99.9388 302.599 141.771 -269.288 115.385 232.304 10.9006 -183.759 GPRESSURE: 310880 22.3458 66.5187 219.592 -18.2084 -229.857 43.9363 191.026 99.6258 -124.967 PRESSAVG: 310880 -6.46218 -52.776 89.5604 -8.08871 -51.0696 93.3608 43.0362 13.815 3.6797 GPRESSAVG: 310880 -7.20885 -47.8636 89.4926 -2.36832 -50.1143 88.1005 47.4428 17.2017 4.25794 TIMING: 310880 CPU: 987.343, 0.00309848/step Wall: 987.343, 0.00309848/step, 0.162774 hours remaining, 239.175781 MB of memory in use. ENERGY: 310880 4025.6203 20477.3362 14646.1268 244.4610 -203199.5065 2934.4721 123.2218 0.0000 51829.2441 -108919.0242 297.8634 -160748.2683 -108564.3049 297.9094 -132.5203 -110.8261 764160.7500 -17.9507 -17.6884 PRESSURE: 310920 550.893 -78.2867 96.3135 -43.8397 -266.135 -6.69145 16.4268 -141.433 143.109 GPRESSURE: 310920 554.518 -84.4844 154.318 -50.7567 -259.748 97.9088 68.8039 -51.1758 199.073 PRESSAVG: 310920 133.973 -60.1285 188.226 -24.7193 -90.5094 158.727 115.929 36.9181 -53.49 GPRESSAVG: 310920 133.625 -71.1104 191.255 -17.7592 -92.8072 164.486 112.504 35.1767 -52.1818 TIMING: 310920 CPU: 987.466, 0.00307827/step Wall: 987.466, 0.00307827/step, 0.161678 hours remaining, 239.175781 MB of memory in use. ENERGY: 310920 3997.5631 20448.7911 14666.7643 241.6249 -203603.5968 3333.2000 111.2032 0.0000 51898.0526 -108906.3975 298.2588 -160804.4501 -108551.2369 298.3432 142.6224 164.6143 763813.6355 -3.3420 -3.7879 PRESSURE: 310960 -111.011 55.6494 205.545 62.3171 -90.8943 144.99 131.527 -30.6804 428.953 GPRESSURE: 310960 -109.658 11.6334 238.776 90.5156 44.3498 97.6538 74.7986 -147.039 367.138 PRESSAVG: 310960 84.5984 -2.14941 106.881 13.9778 -24.6526 134.78 17.2257 -12.2505 62.6401 GPRESSAVG: 310960 81.7251 8.41318 104.692 -2.05681 -17.8329 126.328 18.4096 -8.96745 59.0699 TIMING: 310960 CPU: 987.591, 0.00311597/step Wall: 987.591, 0.00311597/step, 0.163623 hours remaining, 239.175781 MB of memory in use. ENERGY: 310960 3982.9364 20358.7424 14685.8271 248.9777 -203003.5313 3073.0337 109.9007 0.0000 51724.9681 -108819.1452 297.2641 -160544.1133 -108461.7704 298.4471 75.6826 100.6097 764977.8920 40.8620 40.9874 PRESSURE: 311000 84.2603 -245.782 83.2076 -241.401 25.9389 380.667 48.0401 250.323 -314.977 GPRESSURE: 311000 123.231 -217.942 86.6437 -207.912 13.7767 445.459 -60.5493 288.891 -270.304 PRESSAVG: 311000 68.0657 4.35667 66.8534 17.1445 -123.469 269.954 11.7349 107.463 71.5257 GPRESSAVG: 311000 74.9812 1.38497 68.7658 21.8373 -124.989 264.452 6.24617 109.795 65.8186 TIMING: 311000 CPU: 987.716, 0.00313211/step Wall: 987.716, 0.00313211/step, 0.164436 hours remaining, 239.175781 MB of memory in use. ENERGY: 311000 4038.6311 20371.0058 14654.5311 245.5554 -202811.6984 3026.2049 110.1251 0.0000 51518.9509 -108846.6942 296.0801 -160365.6451 -108487.7807 297.9849 -68.2593 -44.4322 764243.6290 5.3742 5.2704 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 203.639 -148.057 176.19 -187.957 -114.956 69.2284 177.712 43.0977 -129.572 GPRESSURE: 311040 269.034 -145.659 220.662 -200.31 -43.1964 54.7102 168.334 76.1622 -206.729 PRESSAVG: 311040 0.322511 -78.4326 77.8417 -102.575 4.04744 178.405 65.3264 94.5552 -99.9399 GPRESSAVG: 311040 -6.28194 -82.8734 74.2888 -101.008 4.33426 191.505 75.9742 88.6376 -93.4666 TIMING: 311040 CPU: 987.928, 0.00530939/step Wall: 987.928, 0.0053094/step, 0.278684 hours remaining, 239.300781 MB of memory in use. ENERGY: 311040 3970.9137 20575.7003 14699.2691 249.5160 -202945.0808 2782.9350 111.9022 0.0000 51882.7344 -108672.1103 298.1708 -160554.8446 -108307.4452 297.6891 -13.6298 6.3694 764829.6319 -31.8566 -31.8048 PRESSURE: 311080 174.829 204.534 -202.533 111.054 181.136 -79.9531 -166.165 -95.7033 -464.217 GPRESSURE: 311080 266.09 240.996 -187.422 76.4581 138.795 -54.3611 -143.56 18.0781 -435.118 PRESSAVG: 311080 -45.9389 -53.3282 -32.0942 -124.006 -48.1851 46.91 1.47039 31.115 2.41525 GPRESSAVG: 311080 -36.1342 -52.0078 -27.0492 -115.973 -56.9333 29.801 -1.44683 38.0437 2.14169 TIMING: 311080 CPU: 988.052, 0.0030827/step Wall: 988.052, 0.0030827/step, 0.161773 hours remaining, 239.300781 MB of memory in use. ENERGY: 311080 3968.2387 20447.8235 14680.0422 251.4264 -202775.7393 3040.2524 122.2369 0.0000 51669.1214 -108596.5978 296.9432 -160265.7191 -108242.6449 297.8116 -36.0841 -10.0777 765603.9411 -30.5696 -30.3086 PRESSURE: 311120 -79.98 -44.9059 -118.705 -97.3464 180.499 117.856 -87.3032 145.772 50.7078 GPRESSURE: 311120 -77.4317 -14.8759 -70.1973 -148.62 234.766 73.3647 -63.518 72.4346 74.5548 PRESSAVG: 311120 -33.2545 145.078 -22.9642 65.5207 25.6162 3.94878 11.4927 13.3659 -32.7719 GPRESSAVG: 311120 -41.8173 149.884 -31.3754 55.9872 33.137 12.3141 14.4456 14.3925 -32.7429 TIMING: 311120 CPU: 988.175, 0.00307265/step Wall: 988.175, 0.00307265/step, 0.161212 hours remaining, 239.300781 MB of memory in use. ENERGY: 311120 3970.0711 20469.9859 14647.8208 268.1825 -203141.3694 3135.9796 110.9477 0.0000 51910.2015 -108628.1804 298.3286 -160538.3819 -108266.9349 298.1657 50.4088 77.2963 763819.1390 -13.4701 -13.8078 PRESSURE: 311160 -51.0977 33.9676 -154.54 24.5052 -339.555 -56.2887 -141.057 -77.7929 -113.328 GPRESSURE: 311160 -90.5263 29.8722 -173.477 77.156 -209.858 -115.843 -61.7904 139.783 -108.674 PRESSAVG: 311160 -70.4254 -65.2121 -89.1983 -89.953 -12.6196 42.497 -71.5885 36.5987 41.768 GPRESSAVG: 311160 -69.4258 -61.6781 -83.1329 -82.364 -13.769 40.8897 -74.4468 37.9562 41.5381 TIMING: 311160 CPU: 988.298, 0.00308361/step Wall: 988.298, 0.00308361/step, 0.161752 hours remaining, 239.300781 MB of memory in use. ENERGY: 311160 3992.8841 20466.5202 14711.6891 246.4251 -203037.3863 2976.5341 116.7830 0.0000 52019.7566 -108506.7941 298.9583 -160526.5507 -108137.0763 298.8934 -167.9936 -136.3529 764006.3039 -13.7590 -13.8856 PRESSURE: 311200 -9.30813 -238.59 263.204 -224.478 -59.1679 30.9322 252.754 21.5261 85.6677 GPRESSURE: 311200 49.3053 -371.397 170.45 -181.941 -43.2319 19.3921 236.919 129.02 98.964 PRESSAVG: 311200 58.1645 -0.880381 18.3887 3.77981 -28.2644 -102.87 16.2546 -126.374 -5.51421 GPRESSAVG: 311200 59.3958 -14.0387 8.90296 2.08451 -29.2181 -95.4604 23.1816 -130.683 -5.58124 TIMING: 311200 CPU: 988.422, 0.00309846/step Wall: 988.422, 0.00309847/step, 0.162497 hours remaining, 239.300781 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: 311200 3964.3485 20415.1580 14637.9156 242.8502 -202558.7166 2727.2452 121.7911 0.0000 51840.6515 -108608.7564 297.9289 -160449.4079 -108240.1711 298.7604 5.7306 35.0124 764461.4849 8.1287 8.1988 PRESSURE: 311240 263.834 -74.7623 -15.1106 -57.8824 -8.86482 -115.633 5.8692 -165.123 258.123 GPRESSURE: 311240 345.09 -89.379 41.3805 -18.138 1.40932 -274.582 -71.2115 -235.381 234.665 PRESSAVG: 311240 78.2846 -6.78421 4.01684 7.6534 -88.881 -99.3776 3.42263 -120.554 -48.5646 GPRESSAVG: 311240 78.0014 6.38073 21.4971 8.3927 -94.5415 -106.874 -4.87256 -130.027 -43.065 TIMING: 311240 CPU: 988.546, 0.00310718/step Wall: 988.546, 0.00310718/step, 0.16292 hours remaining, 239.300781 MB of memory in use. ENERGY: 311240 3968.4556 20313.4788 14657.7810 244.3408 -203153.6649 2976.5566 115.7667 0.0000 52190.1085 -108687.1769 299.9373 -160877.2854 -108310.4265 298.9310 171.0306 193.7213 763977.0796 -19.7203 -19.8684 PRESSURE: 311280 121.932 -84.1513 291.219 -90.1687 79.6225 -109.607 363.311 -229.006 -125.668 GPRESSURE: 311280 132.206 -172.236 222.262 -0.469817 103.229 -152.152 249.424 -204.552 -83.3222 PRESSAVG: 311280 5.61401 -38.9381 -52.8624 -37.9698 19.3569 5.85034 -6.05973 -85.4458 5.6146 GPRESSAVG: 311280 4.72585 -48.0479 -55.02 -33.9434 23.1832 10.5873 1.08391 -73.0272 4.03039 TIMING: 311280 CPU: 988.67, 0.00309927/step Wall: 988.67, 0.00309927/step, 0.16247 hours remaining, 239.300781 MB of memory in use. ENERGY: 311280 3966.5336 20428.4946 14648.1455 225.2970 -203158.5572 2829.3435 112.7615 0.0000 52351.2202 -108596.7613 300.8632 -160947.9815 -108225.4993 299.3883 25.2956 50.7043 764558.1319 10.1952 10.6465 PRESSURE: 311320 198.754 -13.0884 -146.324 10.9038 214.456 173.787 -71.2784 50.5775 -51.0875 GPRESSURE: 311320 294.413 -15.4691 -100.045 94.2264 153.915 100.929 -5.77977 30.8352 -20.7294 PRESSAVG: 311320 -25.5694 -28.2112 -67.4035 -15.985 -7.29622 -62.7537 18.7384 -196.88 -2.00562 GPRESSAVG: 311320 -25.5579 -25.0138 -71.2549 -15.2508 -8.81655 -72.6473 10.6955 -206.65 -1.39035 TIMING: 311320 CPU: 988.796, 0.00315637/step Wall: 988.796, 0.00315637/step, 0.165429 hours remaining, 239.300781 MB of memory in use. ENERGY: 311320 3875.8312 20368.2817 14629.5654 241.3827 -202658.2467 2739.7630 117.7389 0.0000 52037.6159 -108648.0680 299.0609 -160685.6838 -108286.6745 298.9238 120.7077 142.5327 765025.9094 -11.6238 -11.9216 PRESSURE: 311360 -109.169 -323.694 -84.9745 -291.818 187.293 93.1664 -70.425 30.6171 -70.6073 GPRESSURE: 311360 -47.1624 -344.621 -8.84557 -257.642 186.29 141.706 -215.125 125.255 -47.5765 PRESSAVG: 311360 0.552151 -88.6608 -63.8513 -56.7626 85.7898 64.0063 -18.4735 -40.9229 -10.6668 GPRESSAVG: 311360 1.39773 -92.3723 -66.5285 -62.0967 86.1205 77.4319 -9.40589 -27.8733 -10.8532 TIMING: 311360 CPU: 988.922, 0.00312713/step Wall: 988.922, 0.00312713/step, 0.163862 hours remaining, 239.300781 MB of memory in use. ENERGY: 311360 3920.2770 20522.6290 14639.6648 262.5457 -202795.0948 2946.0141 117.7559 0.0000 51746.7394 -108639.4689 297.3892 -160386.2083 -108276.4999 298.8441 2.5056 30.5171 764425.7131 25.2251 25.5550 PRESSURE: 311400 -111.11 -32.6627 1.49253 -6.72215 450.819 87.5599 -28.8343 70.9688 240.735 GPRESSURE: 311400 -46.5799 -93.2185 -2.85194 -12.8027 476.285 -8.17829 -139.245 -116.483 234.393 PRESSAVG: 311400 -76.8177 -70.1727 -61.8779 -39.9975 105.633 -10.6492 -80.2391 -42.1772 7.57527 GPRESSAVG: 311400 -76.4737 -73.955 -71.3761 -42.3745 103.133 -19.3008 -83.2108 -57.9267 8.23536 TIMING: 311400 CPU: 989.046, 0.00311934/step Wall: 989.046, 0.00311934/step, 0.163419 hours remaining, 239.300781 MB of memory in use. ENERGY: 311400 3998.9797 20413.1939 14642.8893 250.1822 -203316.3679 3192.2563 112.7694 0.0000 52208.0820 -108498.0152 300.0406 -160706.0972 -108132.4975 298.7850 193.4812 221.3659 764280.7408 12.1302 11.6315 PRESSURE: 311440 177.564 -177.396 100.607 -147.499 -24.1692 192.594 45.7625 203.828 -34.9311 GPRESSURE: 311440 151.248 -125.668 51.9481 -160.796 -10.7873 301.795 135.731 269.674 78.6259 PRESSAVG: 311440 -10.7448 -129.524 76.8877 -95.8088 -20.5302 80.3809 35.782 70.6986 -4.83815 GPRESSAVG: 311440 -9.40717 -126.22 89.7985 -94.9091 -19.7474 84.4623 43.3352 81.5157 -6.95421 TIMING: 311440 CPU: 989.171, 0.00310729/step Wall: 989.171, 0.00310728/step, 0.162752 hours remaining, 239.300781 MB of memory in use. ENERGY: 311440 3944.0244 20310.6977 14590.5756 244.6829 -203160.1237 3227.5991 105.4339 0.0000 52322.7973 -108414.3130 300.6998 -160737.1103 -108064.1073 299.2967 39.4880 73.0289 764812.7901 -12.0377 -12.0363 PRESSURE: 311480 -255.5 40.7931 72.8593 62.2119 106.036 22.2558 28.9907 80.5041 -285.686 GPRESSURE: 311480 -200.497 145.904 124.845 19.1626 87.2114 -14.6725 55.7607 76.7436 -240.899 PRESSAVG: 311480 -30.3458 -162.041 146.74 -140.392 -52.7534 89.0661 89.5756 125.948 23.4392 GPRESSAVG: 311480 -36.6073 -162.988 137.674 -142.949 -47.8258 87.596 74.9826 128.403 25.2394 TIMING: 311480 CPU: 989.295, 0.00310824/step Wall: 989.295, 0.00310824/step, 0.162768 hours remaining, 239.300781 MB of memory in use. ENERGY: 311480 3952.1615 20382.1273 14592.5218 253.2248 -202932.5031 3101.6789 109.8541 0.0000 51977.6755 -108563.2594 298.7164 -160540.9348 -108204.0387 299.3429 -145.0500 -118.0614 764666.1717 -19.8866 -19.7313 PRESSURE: 311520 -112.251 88.3196 -13.4947 93.8296 -15.6569 235.766 -3.20743 318.929 -143.678 GPRESSURE: 311520 -37.4791 127.043 24.8086 85.2193 -23.836 192.753 -42.47 365.425 -132.362 PRESSAVG: 311520 -70.386 -64.7314 -3.00686 -51.2119 32.8871 -8.26081 -8.78133 65.1435 -18.7382 GPRESSAVG: 311520 -61.8058 -62.5338 3.55021 -54.0105 27.7886 -19.0756 -2.97012 55.8318 -24.1725 TIMING: 311520 CPU: 989.42, 0.00312123/step Wall: 989.42, 0.00312123/step, 0.163413 hours remaining, 239.300781 MB of memory in use. ENERGY: 311520 3943.0910 20500.5776 14668.2493 264.5531 -202994.0848 2975.7781 124.0170 0.0000 51958.3476 -108559.4711 298.6053 -160517.8187 -108204.7565 298.8644 -90.5284 -64.5592 765141.2580 -18.7457 -19.3966 PRESSURE: 311560 -179.72 -1.12656 182.449 -33.5269 10.1259 1.85507 188.74 67.1759 -26.015 GPRESSURE: 311560 -206.102 41.6887 240.963 -44.3818 33.5559 -31.6 27.9158 -103.995 58.2997 PRESSAVG: 311560 -6.97221 -5.64035 88.0872 -15.1834 21.3761 -57.7445 91.0152 19.5572 18.1255 GPRESSAVG: 311560 -13.9943 -8.69751 84.8952 -10.186 25.4062 -55.3189 82.4525 27.0455 22.7683 TIMING: 311560 CPU: 989.544, 0.00311041/step Wall: 989.544, 0.00311041/step, 0.162812 hours remaining, 239.300781 MB of memory in use. ENERGY: 311560 3993.7127 20607.9838 14630.2437 248.0361 -203127.5513 3214.2474 123.4896 0.0000 51709.3513 -108600.4868 297.1744 -160309.8381 -108242.5884 298.4475 -65.2031 -38.0821 764589.7758 10.8431 11.3934 PRESSURE: 311600 -112.117 -191.746 43.2706 -274.477 -79.8916 -190.151 37.2802 -168.338 211.028 GPRESSURE: 311600 -60.3013 -111.275 109.681 -274.97 -104.858 -203.282 116.161 -98.4141 257.473 PRESSAVG: 311600 -60.5051 79.3224 3.44631 18.7764 140.909 -116.588 3.30959 -68.8386 -10.1773 GPRESSAVG: 311600 -50.4087 80.2641 3.53474 23.0758 136.297 -115.478 10.8352 -75.2114 -14.8925 TIMING: 311600 CPU: 989.668, 0.00310539/step Wall: 989.668, 0.00310539/step, 0.162516 hours remaining, 239.300781 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: 311600 3957.9405 20535.8964 14631.5071 221.1234 -203155.1373 2922.1253 119.3841 0.0000 52132.1199 -108635.0405 299.6040 -160767.1604 -108268.0181 299.0813 6.3400 30.7714 764173.1283 23.4089 23.6652 PRESSURE: 311640 -326.341 123.057 246.135 31.4226 19.1867 -93.9256 169.486 -99.3992 -278.864 GPRESSURE: 311640 -284.875 162.773 214.127 -39.5752 55.6132 -101.204 169.965 7.6235 -274.548 PRESSAVG: 311640 -118.577 62.3698 59.7767 -29.3062 41.8351 -128 7.38165 -129.793 -22.751 GPRESSAVG: 311640 -125.869 58.6203 65.4349 -37.2335 44.4923 -120.499 9.00279 -129.199 -18.5211 TIMING: 311640 CPU: 989.792, 0.00309654/step Wall: 989.792, 0.00309654/step, 0.162018 hours remaining, 239.300781 MB of memory in use. ENERGY: 311640 4046.1081 20437.2802 14625.5150 244.4893 -202633.5485 2727.4545 115.1858 0.0000 51828.5329 -108608.9828 297.8593 -160437.5157 -108250.2939 299.1402 -195.3396 -167.9366 765599.5844 -33.1644 -33.2992 PRESSURE: 311680 -114.059 50.7797 87.7669 -24.5714 -87.3528 60.0063 46.7665 94.7482 -197.473 GPRESSURE: 311680 -100.751 188.084 121.774 -88.625 -49.0931 -33.9932 60.3169 -20.0973 -177.695 PRESSAVG: 311680 -60.3302 7.28384 132.781 -71.6879 94.5541 -130.831 75.1998 -120.606 45.0792 GPRESSAVG: 311680 -57.7789 17.2481 124.629 -69.8489 94.3666 -134.148 73.7079 -113.132 42.0618 TIMING: 311680 CPU: 989.917, 0.00310822/step Wall: 989.917, 0.00310822/step, 0.162595 hours remaining, 239.300781 MB of memory in use. ENERGY: 311680 3964.6396 20433.6579 14673.4267 246.8910 -202891.7902 2616.0646 114.5602 0.0000 52246.3566 -108596.1936 300.2605 -160842.5502 -108230.0704 299.2213 -132.9616 -109.1797 764624.8876 26.4344 26.2165 PRESSURE: 311720 137.28 129.286 52.087 78.1923 -58.527 2.01421 53.7079 102.495 -85.3902 GPRESSURE: 311720 196.374 189.327 -9.3417 -32.2405 -81.6416 99.1463 -103.996 181.037 -55.2468 PRESSAVG: 311720 82.546 -43.521 -14.7546 -107.981 -111.173 -168.597 -32.9612 -101.841 69.398 GPRESSAVG: 311720 75.9549 -49.6088 -10.2231 -105.718 -111.464 -166.1 -38.4351 -101.571 74.7248 TIMING: 311720 CPU: 990.04, 0.00308265/step Wall: 990.04, 0.00308265/step, 0.161223 hours remaining, 239.300781 MB of memory in use. ENERGY: 311720 3923.8307 20513.7696 14653.7469 245.6811 -203234.8493 3034.3869 110.8256 0.0000 52055.5986 -108697.0099 299.1642 -160752.6085 -108342.9404 299.3739 -2.2126 19.8287 763864.5884 13.5902 13.0721 PRESSURE: 311760 -134.619 -114.719 87.8317 -155.068 -224.541 15.5483 70.6041 122.485 1.29853 GPRESSURE: 311760 -92.0939 -134.387 142.255 -71.3049 -159.288 31.0679 140.874 165.842 -40.7815 PRESSAVG: 311760 119.361 23.2397 50.9084 -13.3663 34.1588 -55.2657 49.0127 60.7324 10.6833 GPRESSAVG: 311760 129.343 22.0473 46.0971 -22.9902 31.8722 -61.2686 51.7171 54.3584 3.4973 TIMING: 311760 CPU: 990.164, 0.00309547/step Wall: 990.164, 0.00309547/step, 0.161859 hours remaining, 239.300781 MB of memory in use. ENERGY: 311760 4000.8144 20459.3943 14611.8829 248.3708 -203308.2080 3109.2180 117.3434 0.0000 52011.8088 -108749.3754 298.9126 -160761.1842 -108388.6150 299.0049 -119.2871 -97.3879 764469.9543 54.7344 54.9040 PRESSURE: 311800 216.924 80.5634 309.026 37.5419 140.956 -67.3056 338.231 40.2138 27.0667 GPRESSURE: 311800 209.693 -41.6127 364.299 51.9468 161.859 -114.253 156.152 66.4509 97.9909 PRESSAVG: 311800 101.564 65.8095 157.952 20.9214 8.63055 -61.6493 164.875 34.5223 6.86346 GPRESSAVG: 311800 101.834 71.6374 172.664 24.9702 10.3956 -61.2772 161.993 32.6101 6.53771 TIMING: 311800 CPU: 990.287, 0.00309084/step Wall: 990.287, 0.00309084/step, 0.161582 hours remaining, 239.300781 MB of memory in use. ENERGY: 311800 3921.1183 20466.2427 14702.3759 240.6304 -202995.2428 3082.5360 112.9259 0.0000 51662.6409 -108806.7726 296.9059 -160469.4135 -108463.2984 298.8736 128.3157 156.5141 763052.1265 39.0193 39.5890 PRESSURE: 311840 219.081 -71.6871 -139.778 -111.185 349.882 90.0866 -138.048 191.673 33.1221 GPRESSURE: 311840 246.289 -47.1588 -190.293 -108.023 386.977 99.2362 -165.098 56.0728 73.2563 PRESSAVG: 311840 102.045 -32.0359 -115.712 -75.4037 -18.7216 -47.5937 -93.8093 57.7447 9.53704 GPRESSAVG: 311840 99.0156 -26.6812 -118.596 -73.5012 -18.7464 -40.3698 -95.8766 55.9397 12.6985 TIMING: 311840 CPU: 990.412, 0.00311475/step Wall: 990.412, 0.00311475/step, 0.162797 hours remaining, 239.300781 MB of memory in use. ENERGY: 311840 3926.7567 20438.3229 14661.4114 251.8914 -202879.8839 2838.0259 115.6663 0.0000 51872.1543 -108775.6550 298.1100 -160647.8093 -108418.9799 297.7999 200.6950 235.5072 762573.1907 30.9534 30.9892 PRESSURE: 311880 -36.3419 -95.5667 57.9363 -118.16 164.551 244.411 9.52828 359.729 34.8149 GPRESSURE: 311880 86.4416 14.1318 30.0647 -121.86 147.569 257.315 -42.4579 417.075 9.39731 PRESSAVG: 311880 -75.8537 -50.823 -145.764 -77.9664 89.0262 -113.954 -170.459 -6.92958 -66.3745 GPRESSAVG: 311880 -78.3916 -62.9193 -145.317 -64.4737 91.4212 -118.93 -162.911 0.249792 -67.0787 TIMING: 311880 CPU: 990.536, 0.00309716/step Wall: 990.536, 0.00309716/step, 0.161844 hours remaining, 239.300781 MB of memory in use. ENERGY: 311880 3915.4233 20550.6275 14596.6204 237.3530 -203432.9359 3123.3092 115.6696 0.0000 52010.1145 -108883.8185 298.9028 -160893.9330 -108515.1939 299.1602 54.3414 81.1361 763801.2850 -17.7340 -18.0164 PRESSURE: 311920 201.702 -201.664 24.2087 -225.451 258.712 10.758 -6.2195 77.4403 399.399 GPRESSURE: 311920 172.303 -293.415 -44.7331 -205.964 414.968 32.4526 66.5169 81.1809 349.329 PRESSAVG: 311920 69.4218 -70.7488 -12.6639 -97.0535 -30.5362 2.30573 -69.4772 90.4517 10.3324 GPRESSAVG: 311920 72.8484 -57.1952 -19.5564 -118.09 -30.8867 3.89948 -70.1652 94.6149 5.50415 TIMING: 311920 CPU: 990.66, 0.00309599/step Wall: 990.66, 0.00309599/step, 0.161748 hours remaining, 239.300781 MB of memory in use. ENERGY: 311920 3993.3567 20402.5818 14624.4295 241.6162 -203471.0619 3212.0247 112.9392 0.0000 51925.5225 -108958.5913 298.4167 -160884.1137 -108600.2672 298.8457 286.6044 312.2001 763292.3398 16.4060 15.8219 PRESSURE: 311960 -15.6592 -25.3084 66.0762 -36.4945 -124.396 -167.579 87.5966 -83.5424 17.7949 GPRESSURE: 311960 -27.8427 -77.4323 143.609 89.8854 -68.1874 -153.043 53.1668 -133.171 37.8418 PRESSAVG: 311960 -28.9249 26.6521 -94.1404 7.64447 80.0559 -46.0932 -87.4649 28.1334 -10.5663 GPRESSAVG: 311960 -34.1375 16.066 -86.6038 24.1572 79.2018 -45.7725 -91.1913 20.7123 -3.33108 TIMING: 311960 CPU: 990.784, 0.00310038/step Wall: 990.784, 0.00310038/step, 0.161943 hours remaining, 239.300781 MB of memory in use. ENERGY: 311960 4002.9284 20385.8573 14676.2032 246.2965 -203273.8892 3092.3272 111.3051 0.0000 51840.7068 -108918.2647 297.9293 -160758.9714 -108560.7602 298.4937 -40.7533 -19.3961 763052.3877 13.5216 13.9111 PRESSURE: 312000 78.0888 75.4085 -320.5 86.5976 -199.725 -117.531 -261.683 -22.86 -64.4215 GPRESSURE: 312000 72.8301 95.2532 -320.046 38.7752 -181.104 -115.587 -367.526 60.542 15.9086 PRESSAVG: 312000 41.8993 -6.94904 -128.583 -3.23028 -77.3094 -115.269 -89.9751 -9.87155 -45.2688 GPRESSAVG: 312000 49.4243 -6.01294 -124.026 -8.1002 -82.3372 -116.837 -94.3309 -1.46113 -49.08 TIMING: 312000 CPU: 990.91, 0.00315528/step Wall: 990.91, 0.00315528/step, 0.164776 hours remaining, 239.300781 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: 312000 3979.7678 20329.8290 14650.6273 254.6834 -203412.8218 3048.2122 112.7804 0.0000 52091.5031 -108945.4185 299.3706 -161036.9216 -108582.8610 298.3823 -62.0192 -30.7884 763578.2810 -26.8930 -27.3310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 312000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 312000 WRITING COORDINATES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 312040 -55.4261 -72.5652 -82.6928 -63.4072 -226.867 152.694 -60.9913 157.595 -168.99 GPRESSURE: 312040 -36.2783 61.6415 -164.469 -138.27 -144.604 130.997 -34.6642 132.651 -205.805 PRESSAVG: 312040 71.6773 -34.1106 -70.6741 -22.0156 -139.335 -61.4031 -26.0371 -19.1301 5.64432 GPRESSAVG: 312040 72.9289 -36.8278 -80.7015 -25.1212 -144.286 -57.4478 -24.0969 -32.0141 8.33523 TIMING: 312040 CPU: 991.124, 0.00534998/step Wall: 991.124, 0.00534998/step, 0.279328 hours remaining, 239.300781 MB of memory in use. ENERGY: 312040 3964.4418 20510.0039 14643.4377 241.0009 -203283.6157 3077.6106 111.8023 0.0000 51774.7740 -108960.5445 297.5503 -160735.3185 -108609.4673 297.8808 -150.4279 -128.8959 764332.7441 -20.6710 -21.0074 PRESSURE: 312080 -323.731 6.8164 -45.9143 -2.46999 25.2161 -52.0295 -27.6139 -73.1954 -60.3838 GPRESSURE: 312080 -274.079 15.1279 -38.9997 -26.5932 35.6754 -62.7764 -97.627 -120.161 -32.5956 PRESSAVG: 312080 40.751 17.1648 -35.714 15.8663 22.1989 6.60414 -18.3595 -1.26884 -46.7764 GPRESSAVG: 312080 30.6354 27.7687 -33.7486 8.76715 30.996 6.50139 -8.93669 -3.21105 -44.4202 TIMING: 312080 CPU: 991.248, 0.00310996/step Wall: 991.248, 0.00310996/step, 0.16234 hours remaining, 239.300781 MB of memory in use. ENERGY: 312080 3916.8206 20517.3549 14635.8620 249.9708 -203228.5118 3055.2166 115.2516 0.0000 51751.0609 -108986.9744 297.4141 -160738.0352 -108625.4197 297.7230 -119.6330 -90.3331 764150.4689 5.3912 5.7371 PRESSURE: 312120 302.233 -52.6511 -186.014 -65.5549 -143.26 -110.064 -178.129 -159.91 -83.6389 GPRESSURE: 312120 276.938 -124.189 -193.661 22.6567 -35.9833 -162.572 -115.705 -91.0574 -102.453 PRESSAVG: 312120 74.5864 -13.5578 -86.2878 -30.6917 45.6566 20.5461 -69.1896 -13.1623 40.9846 GPRESSAVG: 312120 77.3049 -27.5408 -89.5972 -23.3149 45.2453 14.8234 -72.8727 -3.70993 37.9194 TIMING: 312120 CPU: 991.371, 0.00307906/step Wall: 991.371, 0.00307905/step, 0.160692 hours remaining, 239.300781 MB of memory in use. ENERGY: 312120 3988.1983 20258.1574 14663.1768 231.9972 -202890.7881 2843.9801 114.0294 0.0000 51774.5156 -109016.7332 297.5489 -160791.2488 -108650.8628 297.5744 25.1115 46.1671 765100.5102 53.7426 53.4898 PRESSURE: 312160 -125.308 -250.635 -38.6807 -308.397 -19.8869 -127.427 -87.3221 -188.79 -1.79409 GPRESSURE: 312160 -50.7984 -311.517 -38.2558 -269.526 -21.0119 -158.485 -47.8835 -80.8568 29.6723 PRESSAVG: 312160 -0.936686 -92.1218 31.2932 -129.396 83.0203 -4.23928 14.2623 -58.074 17.5861 GPRESSAVG: 312160 3.50846 -90.305 28.5645 -122.287 84.5967 -4.4634 15.4354 -66.2708 12.7443 TIMING: 312160 CPU: 991.496, 0.00310377/step Wall: 991.496, 0.00310377/step, 0.161948 hours remaining, 239.300781 MB of memory in use. ENERGY: 312160 4008.4339 20363.5820 14617.3151 250.8292 -203076.7304 2830.7645 101.7328 0.0000 51971.6678 -108932.4051 298.6819 -160904.0729 -108569.6574 297.4514 -48.9962 -14.0460 763764.4273 33.2232 33.6165 PRESSURE: 312200 -66.3099 -28.487 18.0902 -109.285 -45.1321 130.4 20.0282 73.5881 190.088 GPRESSURE: 312200 -75.5899 -15.1553 -35.1194 -67.3932 80.0685 94.3035 159.898 -12.024 161.089 PRESSAVG: 312200 76.4226 -31.2486 -3.49458 -103.014 -76.1657 95.7645 -38.9378 29.9688 -21.2476 GPRESSAVG: 312200 67.2134 -20.6604 -1.37304 -110.346 -75.9043 105.652 -43.9331 28.7975 -13.7179 TIMING: 312200 CPU: 991.619, 0.00308549/step Wall: 991.619, 0.00308549/step, 0.16096 hours remaining, 239.300781 MB of memory in use. ENERGY: 312200 3993.9338 20445.9311 14578.5205 260.6244 -203207.3970 2984.6250 111.9947 0.0000 51947.9602 -108883.8073 298.5456 -160831.7676 -108521.4057 298.2038 26.2153 55.1892 763718.1283 -6.9969 -7.4696 PRESSURE: 312240 349.878 73.3927 -123.291 26.1567 697.108 -148.882 -142.626 -169.273 52.6047 GPRESSURE: 312240 438.916 8.68361 -22.8327 200.291 624.517 -159.291 -252.016 -63.0156 104.319 PRESSAVG: 312240 7.13564 56.6648 -7.25435 -2.01083 43.7077 -79.3047 -15.4253 -121.877 11.4231 GPRESSAVG: 312240 15.6087 38.0509 -2.22567 3.94253 41.1494 -92.0805 -17.3933 -114.48 5.2045 TIMING: 312240 CPU: 991.743, 0.00309571/step Wall: 991.743, 0.00309571/step, 0.161459 hours remaining, 239.300781 MB of memory in use. ENERGY: 312240 3939.7198 20330.6093 14657.9955 236.5652 -203533.6517 3460.7771 116.9660 0.0000 51840.9770 -108950.0419 297.9308 -160791.0188 -108597.6658 298.2578 366.5302 389.2505 762951.4561 20.7555 20.6542 PRESSURE: 312280 124.237 -105.282 -270.115 -127.82 200.424 6.53077 -344.058 54.1256 -214.574 GPRESSURE: 312280 115.487 -234.105 -284.743 -53.4032 233.516 -35.8048 -331.236 -28.346 -152.962 PRESSAVG: 312280 14.5389 -23.9795 -45.7036 -59.1738 28.0152 -31.0207 -95.8984 -17.2952 -0.687411 GPRESSAVG: 312280 11.138 -15.2124 -55.3451 -59.3517 26.9973 -24.5187 -87.2363 -25.2119 3.45788 TIMING: 312280 CPU: 991.867, 0.00309403/step Wall: 991.867, 0.00309403/step, 0.161336 hours remaining, 239.300781 MB of memory in use. ENERGY: 312280 3962.1589 20555.4508 14593.6405 257.3714 -203284.6774 3190.5650 128.0714 0.0000 51683.2373 -108914.1819 297.0243 -160597.4192 -108559.1418 298.0502 36.6960 65.3470 764146.9059 13.9556 13.8644 LDB: ============= START OF LOAD BALANCING ============== 1005.06 LDB: ============== END OF LOAD BALANCING =============== 1005.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1005.06 PRESSURE: 312320 -44.4651 161.729 91.5323 110.222 -174.39 -135.768 88.622 -63.2453 220.207 GPRESSURE: 312320 -49.8641 281.216 77.6916 80.3162 -38.9333 -76.3045 31.0109 -161.156 187.448 PRESSAVG: 312320 23.4446 24.6206 31.527 -16.002 -49.5577 -0.435088 -8.59636 65.6247 18.9605 GPRESSAVG: 312320 26.1181 18.8696 40.3143 -18.2169 -46.4586 -4.68063 -14.7034 68.9974 12.8918 TIMING: 312320 CPU: 991.992, 0.00314015/step Wall: 991.992, 0.00314015/step, 0.163707 hours remaining, 238.394531 MB of memory in use. ENERGY: 312320 3921.8616 20315.1225 14643.0497 246.6456 -203057.4482 2981.6074 122.4326 0.0000 51879.3165 -108947.4124 298.1511 -160826.7289 -108587.5119 297.5993 0.4507 32.8835 765138.5947 -2.3842 -2.4829 PRESSURE: 312360 -219.802 -83.5888 264.332 -179.747 -74.2565 23.6866 311.404 61.1135 -335.555 GPRESSURE: 312360 -173.977 11.1242 136.389 -230.025 -108.054 76.327 335.076 23.9189 -260.215 PRESSAVG: 312360 60.9276 -17.5482 -68.9183 -85.8643 -67.6674 -18.7187 -38.186 38.4925 7.53226 GPRESSAVG: 312360 58.2527 -4.11681 -64.3695 -72.9798 -71.9923 -13.9221 -43.4326 40.0235 14.8981 TIMING: 312360 CPU: 992.117, 0.00311359/step Wall: 992.117, 0.00311359/step, 0.162287 hours remaining, 238.394531 MB of memory in use. ENERGY: 312360 4058.1247 20373.3950 14692.5177 241.9707 -203138.0406 2998.3964 121.3128 0.0000 51690.3399 -108961.9833 297.0651 -160652.3233 -108607.1009 297.7434 -209.8710 -180.7487 764943.3336 0.2642 0.3861 LDB: ============= START OF LOAD BALANCING ============== 1005.37 LDB: Largest compute 6972 load 0.032034 is 16.4% of average load 0.195889 LDB: Average compute 0.004395 is 2.2% of average load 0.195889 LDB: TIME 1005.38 LOAD: AVG 0.195889 MAX 0.21862 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.395 MB LDB: TIME 1005.38 LOAD: AVG 0.195889 MAX 0.21862 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.469 MB LDB: TIME 1005.38 LOAD: AVG 0.195889 MAX 0.21862 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.469 MB LDB: ============== END OF LOAD BALANCING =============== 1005.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1005.38 PRESSURE: 312400 -193.431 -9.17175 356.205 -95.5836 -244.393 -37.8862 357.125 -12.4036 58.0717 GPRESSURE: 312400 -172.672 47.9573 303.024 -23.9032 -83.7587 -77.8376 288.998 -4.7092 -41.9035 PRESSAVG: 312400 -6.20355 46.6883 -0.152868 -48.4834 -63.6487 -43.2842 20.5399 -19.139 -43.1783 GPRESSAVG: 312400 -7.2319 41.8683 -11.7789 -72.7232 -56.6654 -45.912 35.6914 -14.4636 -49.1364 TIMING: 312400 CPU: 992.252, 0.00337186/step Wall: 992.252, 0.00337186/step, 0.175711 hours remaining, 238.449219 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: 312400 3985.0512 20354.8377 14677.6509 246.0638 -202603.6635 2688.7849 119.2902 0.0000 51631.5044 -108900.4804 296.7270 -160531.9848 -108541.4526 297.1598 -126.5839 -99.4449 765544.7694 -37.6769 -37.6779 PRESSURE: 312440 274.57 -77.1826 35.7362 -113.2 425.04 15.7053 -16.1038 7.20083 463.023 GPRESSURE: 312440 377.32 -160.449 232.306 -58.7913 408.106 27.9673 -61.1008 -51.137 464.183 PRESSAVG: 312440 -0.609126 -36.5908 113.249 -101.989 123.618 40.3615 88.3678 51.4571 54.3424 GPRESSAVG: 312440 -0.919388 -39.6706 124.415 -85.5754 118.841 38.983 68.3455 50.5161 62.3026 TIMING: 312440 CPU: 992.377, 0.00312627/step Wall: 992.377, 0.00312628/step, 0.162879 hours remaining, 238.652344 MB of memory in use. ENERGY: 312440 3962.8714 20374.4359 14666.5549 249.4257 -203332.8113 3240.0199 118.7564 0.0000 51881.0718 -108839.6752 298.1612 -160720.7470 -108481.9369 297.3684 387.5442 416.5361 763832.7900 59.1172 60.0746 PRESSURE: 312480 -41.2023 41.6198 136.219 68.8453 -91.1929 -184.676 30.9626 -233.977 -231.89 GPRESSURE: 312480 -88.5627 81.9084 118.099 171.526 -21.915 -267.593 59.6261 -226.769 -199.341 PRESSAVG: 312480 15.7031 26.8445 78.8359 28.4567 4.36289 10.7424 4.33102 -30.3966 15.6099 GPRESSAVG: 312480 17.7974 23.9325 68.74 15.2393 0.910965 5.74911 15.2321 -32.589 15.5205 TIMING: 312480 CPU: 992.503, 0.00314669/step Wall: 992.503, 0.00314669/step, 0.163908 hours remaining, 238.652344 MB of memory in use. ENERGY: 312480 4040.2775 20454.7969 14630.5099 239.5710 -202780.5853 2837.2934 111.0429 0.0000 51665.6751 -108801.4187 296.9233 -160467.0938 -108435.0387 298.4778 -121.4284 -103.2729 766236.1582 11.8920 11.4096 PRESSURE: 312520 -89.0325 -81.2444 75.8038 -21.9747 141.456 200.63 -9.89004 238.237 136.973 GPRESSURE: 312520 12.1827 -131.363 100.932 -44.6891 154.779 210.4 -32.1353 251.539 124.254 PRESSAVG: 312520 -19.1289 -77.7262 41.7814 -35.9668 125.536 -14.6873 -63.8341 -18.4332 29.1648 GPRESSAVG: 312520 -22.6758 -67.5655 47.6544 -27.9037 135.727 -7.20017 -61.7808 -21.7785 21.6151 TIMING: 312520 CPU: 992.628, 0.00313549/step Wall: 992.628, 0.00313549/step, 0.163289 hours remaining, 238.652344 MB of memory in use. ENERGY: 312520 4027.5247 20234.1809 14705.5825 226.9356 -203256.9388 3182.3743 121.1334 0.0000 51905.1115 -108854.0958 298.2994 -160759.2073 -108488.2711 297.9513 63.1322 97.0721 764674.1313 45.1906 44.8888 PRESSURE: 312560 -140.413 52.708 -159.09 107.783 139.749 -177.403 -175.459 -87.1093 -85.6058 GPRESSURE: 312560 -108.54 67.4019 -83.4747 46.9771 188.186 -273.335 -188.069 -63.7684 -98.9049 PRESSAVG: 312560 -60.859 -59.8384 -18.0138 0.308758 -62.7228 -170.037 -66.3856 -113.081 9.10892 GPRESSAVG: 312560 -59.0199 -61.5756 -17.2333 0.0316869 -68.3856 -173.241 -75.5764 -111.341 13.278 TIMING: 312560 CPU: 992.752, 0.00310055/step Wall: 992.752, 0.00310055/step, 0.161435 hours remaining, 238.652344 MB of memory in use. ENERGY: 312560 4004.0374 20487.4279 14703.7075 235.5345 -203296.8872 2797.2514 119.4990 0.0000 52087.0630 -108862.3667 299.3451 -160949.4297 -108500.5651 298.3905 -28.7569 -6.4195 764671.0579 -38.1576 -38.0425 PRESSURE: 312600 -98.793 119.836 104.209 137.645 -180.877 233.973 155.168 321.95 -231.544 GPRESSURE: 312600 -107.18 34.4482 87.4736 87.4706 -240.494 268.802 126.407 221.224 -81.125 PRESSAVG: 312600 34.296 -35.9531 18.7526 5.02416 -31.0355 -60.0802 30.152 32.7408 3.28067 GPRESSAVG: 312600 35.9116 -41.2665 12.1526 5.91551 -30.4808 -48.7637 33.4019 32.2854 0.409027 TIMING: 312600 CPU: 992.876, 0.00310857/step Wall: 992.876, 0.00310857/step, 0.161818 hours remaining, 238.652344 MB of memory in use. ENERGY: 312600 3997.2336 20288.4564 14748.7252 236.0506 -203406.9990 3138.5428 118.9852 0.0000 51990.1597 -108888.8455 298.7882 -160879.0052 -108527.3646 298.7564 -170.4045 -142.9329 764632.5427 2.1804 1.9466 PRESSURE: 312640 136.178 -81.5838 -100.658 -92.6068 -301.853 -183.136 -35.3986 -143.869 148.585 GPRESSURE: 312640 151.985 -18.6578 -86.8207 -164.3 -251.897 -176.817 73.5464 -65.9461 169.966 PRESSAVG: 312640 57.737 -24.6516 -94.2725 -27.6714 17.3778 118.379 -35.9683 184.948 3.35706 GPRESSAVG: 312640 56.8115 -15.3895 -101.004 -29.7057 11.0484 109.856 -21.3829 190.053 11.5681 TIMING: 312640 CPU: 993, 0.00309533/step Wall: 993, 0.00309533/step, 0.161095 hours remaining, 238.652344 MB of memory in use. ENERGY: 312640 3988.1488 20547.2583 14702.6084 233.0495 -203143.4575 2961.7158 131.3355 0.0000 51753.0341 -108826.3071 297.4254 -160579.3412 -108468.5729 297.9913 -5.6965 23.3512 764479.1772 26.1573 26.4760 PRESSURE: 312680 -189.234 -86.2978 -177.093 -86.2446 -264.178 13.2876 -146.785 58.8822 53.6596 GPRESSURE: 312680 -190.24 -144.46 -274.095 -107.077 -232.026 73.4587 -53.3073 121.88 88.6275 PRESSAVG: 312680 108.694 -53.7187 -41.8862 -57.5887 -13.2205 3.6096 27.9338 44.2162 61.5393 GPRESSAVG: 312680 107.397 -64.1626 -32.5326 -55.2979 -3.74757 -4.87825 17.6715 56.6103 52.0676 TIMING: 312680 CPU: 993.125, 0.00312935/step Wall: 993.125, 0.00312936/step, 0.162831 hours remaining, 238.652344 MB of memory in use. ENERGY: 312680 4015.6547 20353.8218 14695.5312 238.0348 -203365.3212 3085.7847 128.6806 0.0000 51992.4224 -108855.3910 298.8012 -160847.8134 -108498.7054 298.0318 -133.2506 -111.2129 766261.0356 52.3375 51.9056 PRESSURE: 312720 -920.39 -159.774 216.041 -146.262 -307.507 -128.511 174.14 -146.107 156.179 GPRESSURE: 312720 -842.509 -147.357 160.809 -173.011 -204.516 -64.0495 167.461 -318.465 54.5172 PRESSAVG: 312720 -104.578 -82.8546 -14.0291 -76.925 -74.0593 7.01745 -22.7707 17.0088 -39.6917 GPRESSAVG: 312720 -104.287 -80.9983 -21.9818 -72.3934 -73.836 22.143 -20.9499 3.63029 -39.344 TIMING: 312720 CPU: 993.249, 0.00308467/step Wall: 993.249, 0.00308467/step, 0.160472 hours remaining, 238.652344 MB of memory in use. ENERGY: 312720 3962.4867 20389.6696 14677.9426 225.2774 -202896.9823 2852.2851 119.8871 0.0000 51802.1795 -108867.2544 297.7078 -160669.4339 -108497.7826 297.9261 -357.2392 -330.8361 767803.4216 -72.7765 -72.4889 PRESSURE: 312760 -226.591 -128.655 141.934 -111.525 -4.75717 -96.2039 -7.54194 -125.602 -541.618 GPRESSURE: 312760 -239.528 -166.581 145.043 -95.2095 -54.2885 -114.534 28.5945 -193.449 -411.701 PRESSAVG: 312760 -82.5026 -71.0906 135.678 -48.5677 18.7418 65.0071 30.2448 45.8027 -10.286 GPRESSAVG: 312760 -86.3566 -69.3885 146.896 -53.4302 13.694 56.4541 27.3031 46.2795 -2.56361 TIMING: 312760 CPU: 993.373, 0.00311053/step Wall: 993.373, 0.00311053/step, 0.161782 hours remaining, 238.652344 MB of memory in use. ENERGY: 312760 4034.4232 20470.5666 14694.5281 250.2842 -203011.4253 2977.6030 113.6693 0.0000 51676.1269 -108794.2240 296.9834 -160470.3509 -108441.6781 297.5379 -257.6556 -235.1723 767604.3979 -24.6822 -25.0754 PRESSURE: 312800 189.56 -207.596 -51.0581 -147.819 71.5467 45.3898 -153.39 -18.0656 369.973 GPRESSURE: 312800 305.214 -65.7595 -68.9818 -246.857 35.3758 110.91 -223.129 64.7682 355.196 PRESSAVG: 312800 62.6091 -30.7813 176.082 8.81567 -30.6065 65.6205 51.3115 11.384 -31.6027 GPRESSAVG: 312800 64.4918 -26.9668 173.669 -0.950202 -30.4647 78.7579 47.3077 0.0566708 -34.0723 TIMING: 312800 CPU: 993.498, 0.00311274/step Wall: 993.498, 0.00311274/step, 0.161862 hours remaining, 238.652344 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: 312800 3880.5280 20496.6829 14678.9682 247.6870 -202783.5827 2876.8297 114.8709 0.0000 51819.9515 -108668.0645 297.8100 -160488.0160 -108320.7024 297.7298 210.3597 231.9286 766511.4707 0.1333 -0.0151 PRESSURE: 312840 324.717 -174.664 104.59 -134.837 204.943 -87.8612 16.5116 -130.378 171.56 GPRESSURE: 312840 319.152 -73.9413 141.601 -139.933 200.986 -73.9855 -42.7829 -195.386 243.263 PRESSAVG: 312840 66.1744 -100.685 -31.1934 -47.7894 -19.2426 44.7662 -132.59 -10.6136 49.5721 GPRESSAVG: 312840 71.5418 -108.896 -29.1137 -38.9042 -21.263 33.2934 -125.966 9.41578 47.0053 TIMING: 312840 CPU: 993.622, 0.00310429/step Wall: 993.622, 0.00310429/step, 0.161389 hours remaining, 238.652344 MB of memory in use. ENERGY: 312840 3961.8254 20453.3725 14718.8192 246.4137 -203450.9395 3309.7883 112.1295 0.0000 52030.1568 -108618.4342 299.0180 -160648.5909 -108269.0769 298.0137 233.7398 254.4670 764188.9126 32.1680 32.4280 PRESSURE: 312880 158.101 -141.134 -174.793 -94.1027 100.039 49.1136 -213.408 40.7978 137.902 GPRESSURE: 312880 153.772 -99.5481 -182.95 -152.673 115.318 115.346 -114.7 14.1367 204.587 PRESSAVG: 312880 56.2781 -191.789 43.1917 -148.959 -17.1056 28.6558 -17.7048 11.611 -5.6505 GPRESSAVG: 312880 47.7585 -186.812 37.1962 -149.842 -8.19046 39.0794 -15.2811 -7.53947 -6.4068 TIMING: 312880 CPU: 993.747, 0.00311814/step Wall: 993.747, 0.00311814/step, 0.162074 hours remaining, 238.652344 MB of memory in use. ENERGY: 312880 3942.2636 20426.8156 14635.1255 240.3827 -202986.5873 2964.2377 119.9169 0.0000 52003.7308 -108654.1144 298.8662 -160657.8452 -108299.1322 299.0664 132.0139 157.8922 764514.5904 11.1740 11.0538 PRESSURE: 312920 62.3126 -194.04 -150.24 -144.932 57.9152 117.413 -198.945 144.755 -76.6254 GPRESSURE: 312920 92.0477 -142.686 -138.204 -180.696 104.848 41.5279 -154.444 35.5742 -83.3008 PRESSAVG: 312920 115.799 -124.444 51.0043 -81.4666 57.1906 -41.3786 3.33786 -31.6264 25.8411 GPRESSAVG: 312920 118.713 -135.108 55.1215 -73.1271 55.588 -51.0082 -2.37308 -40.7492 26.5919 TIMING: 312920 CPU: 993.871, 0.00311315/step Wall: 993.871, 0.00311315/step, 0.16178 hours remaining, 238.652344 MB of memory in use. ENERGY: 312920 3936.2515 20444.2637 14642.8379 246.3041 -202862.4922 2771.9404 116.4337 0.0000 51976.6039 -108727.8571 298.7103 -160704.4610 -108358.8644 298.7170 14.5341 37.8651 763382.3363 66.2768 66.9643 PRESSURE: 312960 125.382 -136.086 -29.7214 -158.711 -127.392 193.689 -20.082 256.113 129.202 GPRESSURE: 312960 106.626 -159.541 -126.558 -135.126 -48.6905 331.112 -69.1823 310.857 158.366 PRESSAVG: 312960 -61.4348 -101.213 117.365 -78.3057 -42.424 -14.9562 88.8664 26.2832 4.34945 GPRESSAVG: 312960 -61.4568 -98.2645 118.324 -77.8723 -42.4779 1.88074 90.5313 40.0143 4.54777 TIMING: 312960 CPU: 993.995, 0.00309732/step Wall: 993.995, 0.00309732/step, 0.160923 hours remaining, 238.652344 MB of memory in use. ENERGY: 312960 3996.5190 20452.1937 14647.4468 276.0239 -203095.4069 3143.9426 117.5025 0.0000 51752.7759 -108709.0024 297.4239 -160461.7784 -108347.5950 298.6104 42.3974 72.1004 764667.3622 -33.1698 -33.1290 PRESSURE: 313000 9.55079 24.9653 -6.06018 -37.221 144.16 18.0423 32.4651 58.1362 331.038 GPRESSURE: 313000 121.717 109.052 -44.3881 -77.958 169.318 22.5697 64.5846 -10.3079 272.876 PRESSAVG: 313000 -53.2883 -54.4004 -35.9515 -101.017 -36.9265 -19.5636 -8.44258 44.6763 -33.3282 GPRESSAVG: 313000 -46.1899 -49.4358 -46.167 -101.298 -43.6213 -37.7518 -5.97644 50.6881 -34.9701 TIMING: 313000 CPU: 994.123, 0.0031915/step Wall: 994.123, 0.0031915/step, 0.165781 hours remaining, 238.652344 MB of memory in use. ENERGY: 313000 3968.4613 20409.2489 14679.1344 230.3124 -203133.3491 3074.6467 111.5706 0.0000 51892.9081 -108767.0668 298.2293 -160659.9748 -108410.2494 298.5947 161.5829 187.9705 765119.0883 -41.1810 -41.5938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 313000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 313000 WRITING COORDINATES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 313040 78.6171 27.323 -234.104 -42.3986 105.895 224.689 -129.433 225.53 -109.373 GPRESSURE: 313040 98.6678 65.2374 -253.63 -99.4682 140.637 262.842 -108.674 -37.3804 -61.8043 PRESSAVG: 313040 -135.451 -1.71247 -155.64 -71.0917 51.5109 -45.4453 -84.3621 -17.4123 71.3707 GPRESSAVG: 313040 -137.137 0.577003 -145.785 -77.3716 47.6268 -39.0472 -82.2493 -29.9654 77.8295 TIMING: 313040 CPU: 994.338, 0.00538121/step Wall: 994.338, 0.00538121/step, 0.279464 hours remaining, 238.652344 MB of memory in use. ENERGY: 313040 4001.2234 20366.4991 14669.9706 251.3690 -203115.7326 3111.0204 112.9801 0.0000 51910.5460 -108692.1239 298.3306 -160602.6700 -108334.5501 298.4132 25.0464 59.1669 765765.3744 -4.1898 -3.8934 PRESSURE: 313080 -125.213 -30.95 -199.35 -54.1635 -100.328 -107.717 -151.808 -121.396 -111.555 GPRESSURE: 313080 -49.6535 -52.1655 -216.354 -11.0137 -106.857 -118.725 -79.0747 -89.599 -96.7776 PRESSAVG: 313080 53.7993 -15.1197 -106.149 -65.2481 88.0915 -13.5857 -22.2148 -25.7401 -21.4295 GPRESSAVG: 313080 51.8001 -24.4314 -104.289 -57.698 94.5365 -13.2674 -28.0406 -19.0581 -26.5173 TIMING: 313080 CPU: 994.463, 0.00313415/step Wall: 994.463, 0.00313415/step, 0.162732 hours remaining, 238.652344 MB of memory in use. ENERGY: 313080 3900.5469 20508.0393 14671.6966 247.3170 -202899.9373 2755.3278 107.1028 0.0000 52038.8545 -108671.0524 299.0680 -160709.9069 -108310.9676 298.8515 -112.3655 -84.4294 765228.6627 40.1538 39.9398 PRESSURE: 313120 -116.447 -216.517 5.71773 -217.804 -192.293 190.627 49.7971 143.224 114.53 GPRESSURE: 313120 -125.122 -192.327 26.8326 -192.256 -111.204 116.533 -1.59807 341.527 110.822 PRESSAVG: 313120 27.0091 -27.8908 -129.71 -39.8053 -36.4179 -10.8429 -86.9046 -49.7391 -16.0551 GPRESSAVG: 313120 24.696 -26.8408 -134.325 -30.9196 -35.9373 -9.91842 -89.3016 -44.6707 -13.7511 TIMING: 313120 CPU: 994.588, 0.00312436/step Wall: 994.588, 0.00312436/step, 0.162189 hours remaining, 238.652344 MB of memory in use. ENERGY: 313120 4089.7712 20279.8575 14692.9316 239.6057 -203472.6197 3173.0580 107.2328 0.0000 52171.1386 -108719.0243 299.8283 -160890.1629 -108348.9584 299.2436 -64.7368 -41.8349 765500.7019 -8.4879 -8.3308 PRESSURE: 313160 -55.1764 -30.1992 -69.2252 24.6803 -300.144 -68.1382 -1.559 -141.194 307.499 GPRESSURE: 313160 70.5369 33.2322 -89.008 43.253 -284.465 -22.2395 148.215 -142.881 252.862 PRESSAVG: 313160 49.9049 2.01127 18.1368 32.6919 -80.7099 75.437 73.4711 14.6226 33.1224 GPRESSAVG: 313160 51.7055 12.1192 15.8286 11.2186 -79.3367 71.2749 86.2839 11.9869 30.7759 TIMING: 313160 CPU: 994.711, 0.00308001/step Wall: 994.711, 0.00308001/step, 0.159852 hours remaining, 238.652344 MB of memory in use. ENERGY: 313160 4065.5111 20398.3025 14668.9588 234.1729 -203288.2279 3181.8809 120.1629 0.0000 51826.6545 -108792.5843 297.8485 -160619.2388 -108438.4347 299.2302 -15.9405 12.9778 765893.2814 0.7725 1.0482 PRESSURE: 313200 -396.812 -177.964 159.474 -145.745 -173.024 217.035 270.798 235.905 -38.1363 GPRESSURE: 313200 -305.311 -230.305 70.5661 -112.977 -186.731 270.497 155.91 123.427 -31.1831 PRESSAVG: 313200 -70.4564 -66.0961 -1.29878 -18.4654 11.4213 -29.9365 81.8374 -54.4875 -12.7568 GPRESSAVG: 313200 -66.6094 -82.6669 7.049 -7.33561 3.20519 -26.3731 65.8488 -51.7414 -6.836 TIMING: 313200 CPU: 994.836, 0.00310467/step Wall: 994.836, 0.00310467/step, 0.161098 hours remaining, 238.652344 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: 313200 3987.0525 20442.6682 14640.8054 234.6527 -203304.0262 3088.1583 120.1498 0.0000 51886.0356 -108904.5038 298.1898 -160790.5394 -108547.1720 298.3936 -202.6575 -174.4082 765513.7164 -23.9306 -23.4134 PRESSURE: 313240 -86.9298 -108.984 96.455 -103.673 -319.218 -179.528 242.799 -136.029 -154.367 GPRESSURE: 313240 -61.151 -23.6669 181.032 -79.6186 -248.067 -216.599 91.2403 -47.4334 -172.602 PRESSAVG: 313240 135.84 26.0461 29.367 45.8872 -37.9739 -61.1724 164.487 -8.7093 -17.6107 GPRESSAVG: 313240 129.393 32.7785 23.2506 45.1925 -24.9476 -67.789 169.912 -4.19888 -24.7196 TIMING: 313240 CPU: 994.961, 0.00313505/step Wall: 994.961, 0.00313505/step, 0.162639 hours remaining, 238.652344 MB of memory in use. ENERGY: 313240 3982.0360 20512.8129 14645.1124 240.8456 -203104.2296 2825.9359 118.1803 0.0000 51863.1804 -108916.1262 298.0584 -160779.3066 -108559.2141 298.2293 -186.8381 -160.6065 765293.6844 26.7519 26.5753 PRESSURE: 313280 227.821 255.63 352.569 238.464 350.185 -123.93 372.446 1.744 340.179 GPRESSURE: 313280 239.573 194.898 319.514 228.104 405.111 -203.647 446.254 48.6768 357.619 PRESSAVG: 313280 -56.3117 17.8701 1.12044 14.5297 -24.8014 -144.648 83.2088 -67.7557 -32.6446 GPRESSAVG: 313280 -47.6343 15.268 1.41535 12.9346 -35.4073 -138.962 89.1863 -69.5259 -32.0995 TIMING: 313280 CPU: 995.085, 0.00310413/step Wall: 995.085, 0.00310413/step, 0.161001 hours remaining, 238.652344 MB of memory in use. ENERGY: 313280 3925.8978 20404.6582 14671.7855 260.1805 -203226.7260 3132.4602 117.1062 0.0000 51820.0344 -108894.6033 297.8104 -160714.6377 -108541.4833 298.0591 306.0616 334.1011 763951.6124 -37.9192 -38.3804 PRESSURE: 313320 148.015 -288.831 40.3037 -303.195 -42.9756 -97.3527 -15.6428 51.7257 280.84 GPRESSURE: 313320 121.435 -313.829 -34.1326 -303.089 56.57 -55.6195 180.339 88.107 277.697 PRESSAVG: 313320 -32.4689 43.6497 58.5702 24.7649 11.6479 -81.9191 45.5619 68.9781 -3.4301 GPRESSAVG: 313320 -41.0979 52.2565 57.8268 28.6595 21.2778 -89.5855 49.9016 71.6802 -3.73125 TIMING: 313320 CPU: 995.209, 0.00309889/step Wall: 995.209, 0.00309889/step, 0.160695 hours remaining, 238.652344 MB of memory in use. ENERGY: 313320 3966.6389 20545.3770 14695.8187 262.4169 -203820.9190 3486.5514 117.7107 0.0000 51890.2554 -108856.1500 298.2140 -160746.4054 -108510.2652 298.0975 128.6266 151.9008 763938.3565 -8.0837 -7.8504 PRESSURE: 313360 -104.976 61.5861 309.323 35.0486 6.71099 -93.3113 210.925 -4.19808 -303.566 GPRESSURE: 313360 -45.9198 50.802 241.508 -9.99574 -36.0426 -115.702 73.0793 49.8572 -256.259 PRESSAVG: 313360 -11.5501 -103.028 61.8814 -124.885 -15.4413 -176.327 -28.0711 -53.6565 63.2354 GPRESSAVG: 313360 -11.0225 -102.952 64.2708 -129.715 -19.1104 -175.487 -33.2184 -60.2703 64.8224 TIMING: 313360 CPU: 995.333, 0.0030928/step Wall: 995.333, 0.0030928/step, 0.160344 hours remaining, 238.652344 MB of memory in use. ENERGY: 313360 4023.4857 20347.7706 14707.0188 242.0747 -203153.9542 2859.8033 120.7483 0.0000 51842.2102 -109010.8425 297.9379 -160853.0528 -108653.0470 298.2315 -133.9438 -112.7404 764897.1267 12.0813 11.5632 PRESSURE: 313400 -156.79 121.986 -185.349 86.3479 -144.966 139.366 -189.52 133.62 -565.136 GPRESSURE: 313400 -101.1 105.328 -107.392 68.3185 -147.082 164.253 -93.5934 104.657 -561.497 PRESSAVG: 313400 0.888198 -127.45 14.0972 -152.88 97.7589 -80.3809 -39.1318 -51.7071 -33.3312 GPRESSAVG: 313400 6.02111 -132.432 10.1411 -150.31 95.4881 -76.3713 -43.7947 -49.6699 -35.2733 TIMING: 313400 CPU: 995.457, 0.00309923/step Wall: 995.457, 0.00309922/step, 0.160643 hours remaining, 238.652344 MB of memory in use. ENERGY: 313400 3977.7130 20538.8165 14620.2332 247.7068 -203678.7372 3171.0076 106.5555 0.0000 52068.1188 -108948.5858 299.2362 -161016.7046 -108580.0747 298.2524 -288.9637 -269.8930 763633.3610 21.7720 22.0786 PRESSURE: 313440 -191.302 -121.297 2.2442 -161.694 -221.921 -3.106 59.0788 -63.9245 -332.084 GPRESSURE: 313440 -145.257 -134.634 -85.506 -216.722 -216.678 -31.0828 80.1454 -29.9046 -313.447 PRESSAVG: 313440 -12.3935 -15.8656 16.7365 -59.5643 -47.1016 -42.4401 35.7587 -80.5675 60.694 GPRESSAVG: 313440 -14.86 -13.2013 21.2568 -50.765 -42.5445 -48.1427 32.0326 -83.9059 58.5409 TIMING: 313440 CPU: 995.58, 0.00309178/step Wall: 995.58, 0.00309178/step, 0.160223 hours remaining, 238.652344 MB of memory in use. ENERGY: 313440 4006.2075 20434.0802 14717.1401 227.3735 -203440.1199 3150.3869 115.1552 0.0000 51849.2837 -108940.4929 297.9785 -160789.7765 -108580.3145 298.5214 -248.4358 -225.1274 763654.7681 0.3996 0.3788 PRESSURE: 313480 -241.578 -339.155 72.2293 -340.191 -19.446 94.3161 145.013 3.43705 294.909 GPRESSURE: 313480 -247.869 -275.845 54.326 -388.878 51.9131 48.5946 176.934 -106.438 308.33 PRESSAVG: 313480 7.65201 -42.1194 3.27727 -65.7085 4.73776 74.9716 70.3603 -10.1473 23.99 GPRESSAVG: 313480 9.32594 -44.6028 3.67746 -77.5152 -1.54243 76.077 79.932 -4.53565 30.3836 TIMING: 313480 CPU: 995.705, 0.00310718/step Wall: 995.705, 0.00310718/step, 0.160986 hours remaining, 238.652344 MB of memory in use. ENERGY: 313480 3962.1819 20511.2688 14717.8423 265.5334 -203124.2137 2798.4714 112.8745 0.0000 51866.0146 -108890.0268 298.0747 -160756.0414 -108530.8295 297.9552 11.2950 37.4579 764054.5536 12.1266 12.7224 PRESSURE: 313520 362.198 132.226 -172.76 132.545 320.456 4.75375 -91.3211 -92.1453 11.142 GPRESSURE: 313520 459.139 166.211 -301.165 64.6693 314.858 67.0936 43.7338 122.602 -0.0724955 PRESSAVG: 313520 -85.1469 -57.6222 -41.3068 -58.6075 84.5793 87.0596 42.0566 -12.9475 -30.283 GPRESSAVG: 313520 -83.882 -58.2014 -44.1453 -58.4611 84.4643 96.489 41.5422 -13.5906 -32.5928 TIMING: 313520 CPU: 995.829, 0.00309508/step Wall: 995.829, 0.00309508/step, 0.160325 hours remaining, 238.652344 MB of memory in use. ENERGY: 313520 3950.8836 20621.8296 14741.1570 243.0495 -203421.6936 2996.0434 122.9292 0.0000 51886.5623 -108859.2391 298.1928 -160745.8014 -108498.7666 298.3616 231.2655 257.9748 763983.1918 -10.2835 -10.6702 PRESSURE: 313560 -200.476 60.0376 -30.6605 82.88 -365.94 97.2513 -23.0244 100.883 103.805 GPRESSURE: 313560 -268.282 -58.7296 -2.34732 90.9723 -269.113 19.7839 -138.913 98.7135 158.204 PRESSAVG: 313560 20.712 120.312 -10.1778 128.088 64.8333 20.6707 50.6858 -12.771 -66.7342 GPRESSAVG: 313560 16.3958 128.363 -3.30423 129.746 68.2798 12.3944 46.2958 -16.2655 -65.2549 TIMING: 313560 CPU: 995.953, 0.00310789/step Wall: 995.953, 0.00310789/step, 0.160954 hours remaining, 238.652344 MB of memory in use. ENERGY: 313560 3938.3803 20497.5714 14665.7286 249.6449 -203161.8372 2789.9753 118.2694 0.0000 51998.3734 -108903.8940 298.8354 -160902.2674 -108538.9368 298.7129 -154.2037 -126.3969 764498.2266 6.2704 6.4736 PRESSURE: 313600 -123.568 -137.674 -78.6986 -90.9352 -51.597 -100.946 -202.327 -35.7095 -227.027 GPRESSURE: 313600 -56.3191 -21.031 -31.704 -119.541 -106.802 -102.119 -274.066 -43.5374 -165.629 PRESSAVG: 313600 -48.8834 -28.6594 -1.69251 7.91532 -20.107 -49.5026 -61.0851 -12.2822 30.8107 GPRESSAVG: 313600 -47.0679 -34.0696 -19.3251 10.5417 -21.6088 -51.1011 -47.1204 -10.7987 30.7385 TIMING: 313600 CPU: 996.078, 0.00312283/step Wall: 996.078, 0.00312283/step, 0.161693 hours remaining, 238.652344 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: 313600 3962.3096 20513.6952 14679.5806 256.3160 -203284.8866 3035.7740 113.8884 0.0000 51830.6074 -108892.7154 297.8712 -160723.3228 -108534.4214 298.6589 -134.0639 -109.5837 764107.6120 -12.7266 -12.6461 PRESSURE: 313640 -279.964 63.553 92.4996 90.8241 -133.553 -290.328 -45.9624 -248.157 -42.7016 GPRESSURE: 313640 -177.307 -30.4223 87.8426 172.917 -171.443 -400.632 46.8669 -197.322 -28.1994 PRESSAVG: 313640 -37.2244 -40.1762 162.56 3.0919 67.1089 -145.707 9.60543 -80.9435 24.2903 GPRESSAVG: 313640 -37.3732 -39.9141 174.543 -1.71271 66.8463 -142.233 -2.9451 -78.3284 24.8269 TIMING: 313640 CPU: 996.202, 0.00310285/step Wall: 996.202, 0.00310285/step, 0.160624 hours remaining, 238.652344 MB of memory in use. ENERGY: 313640 3942.7143 20478.6949 14743.4458 265.6281 -203457.1559 3186.3699 118.2470 0.0000 51870.2631 -108851.7928 298.0991 -160722.0559 -108487.9591 298.7351 -152.0728 -125.6499 764375.0012 18.0582 18.1000 PRESSURE: 313680 -86.7874 -427.288 81.1614 -429.193 -316.859 -139.599 -22.8977 -141.178 -230.183 GPRESSURE: 313680 57.6891 -422.093 2.89294 -352.594 -365.565 -111.919 22.5647 -33.5303 -269.862 PRESSAVG: 313680 -9.19377 -116.975 205.083 -105.532 27.2083 -4.03126 79.6027 19.1875 -18.8119 GPRESSAVG: 313680 -7.98643 -117.341 202.254 -100.913 27.4428 -6.4055 80.5123 14.9077 -19.7002 TIMING: 313680 CPU: 996.326, 0.00309774/step Wall: 996.326, 0.00309775/step, 0.160326 hours remaining, 238.652344 MB of memory in use. ENERGY: 313680 3966.8073 20306.5286 14714.9091 243.5697 -203377.0232 3006.2780 116.1617 0.0000 51978.0860 -109044.6828 298.7188 -161022.7688 -108670.8930 298.0867 -211.2763 -192.5793 763861.9511 -0.2658 -0.0813 PRESSURE: 313720 -140.696 -57.3788 -95.4157 -91.0729 -213.294 -39.6417 -74.2331 -62.0549 -536.541 GPRESSURE: 313720 -164.052 25.1437 -131.025 -139.548 -108.389 -54.9039 -27.7498 -92.5584 -506.322 PRESSAVG: 313720 -57.2602 -109.041 36.5313 -131.682 -35.7487 -106.89 -4.98493 -122.99 -63.1299 GPRESSAVG: 313720 -53.9834 -118.142 36.3433 -125.068 -35.0393 -105.258 -10.5789 -120.487 -66.6308 TIMING: 313720 CPU: 996.451, 0.00312672/step Wall: 996.451, 0.00312671/step, 0.16179 hours remaining, 238.652344 MB of memory in use. ENERGY: 313720 3935.6458 20287.4946 14772.7232 245.5212 -202872.7500 2665.1011 113.6439 0.0000 51913.7530 -108938.8672 298.3491 -160852.6202 -108567.6476 297.5844 -296.8439 -259.5877 765212.8618 -52.0463 -51.8845 PRESSURE: 313760 31.4021 43.8397 185.074 37.5864 31.8091 135.33 246.669 85.2839 206.361 GPRESSURE: 313760 118.826 94.245 255.888 -88.2952 2.82079 101.329 132.919 12.0257 253.144 PRESSAVG: 313760 55.4395 -30.1604 -53.0576 -47.7055 -31.2573 -20.7552 -9.29664 -67.7101 10.0829 GPRESSAVG: 313760 50.2297 -19.8905 -44.9122 -58.2623 -31.8684 -13.1418 -13.3631 -68.1116 16.3436 TIMING: 313760 CPU: 996.576, 0.0031285/step Wall: 996.576, 0.0031285/step, 0.161848 hours remaining, 238.652344 MB of memory in use. ENERGY: 313760 4015.1125 20362.8993 14692.0231 253.0795 -203370.2985 3082.1945 106.0994 0.0000 51955.0348 -108903.8553 298.5863 -160858.8901 -108548.2747 297.9518 89.8574 124.9302 763579.4959 11.4217 11.5683 PRESSURE: 313800 147.825 -76.7411 -148.491 -63.3134 -368.755 -166.494 -73.8304 -176.319 -308.659 GPRESSURE: 313800 168.069 20.8322 -164.907 -122.498 -316.465 -247.243 33.6507 -63.4726 -304.905 PRESSAVG: 313800 69.4558 -67.5729 28.6078 -58.027 -65.2688 21.3607 99.3111 -6.0154 -38.9486 GPRESSAVG: 313800 63.9926 -65.583 27.0642 -62.2166 -59.8602 10.8983 102.517 -10.537 -40.5767 TIMING: 313800 CPU: 996.701, 0.00312224/step Wall: 996.701, 0.00312224/step, 0.161489 hours remaining, 238.652344 MB of memory in use. ENERGY: 313800 3968.7018 20671.0871 14695.2810 236.5028 -203213.9381 2667.6546 119.2108 0.0000 52059.0501 -108796.4499 299.1841 -160855.5000 -108445.2551 298.5281 -176.5298 -151.1001 764069.2588 -11.5872 -12.1481 PRESSURE: 313840 -162.816 -6.93857 189.766 31.8924 146.787 46.3786 265.323 46.0069 123.111 GPRESSURE: 313840 -72.4427 -61.7419 64.6409 23.1664 111.394 -13.4238 264.244 -49.2296 144.451 PRESSAVG: 313840 -58.3411 4.79787 -16.8646 29.088 14.9858 80.5697 66.9342 77.1205 10.0612 GPRESSAVG: 313840 -53.3845 -9.06751 -13.7481 35.964 12.5604 86.2407 66.2681 75.4986 8.67314 TIMING: 313840 CPU: 996.825, 0.00310717/step Wall: 996.825, 0.00310717/step, 0.160675 hours remaining, 238.652344 MB of memory in use. ENERGY: 313840 3980.0619 20521.4088 14707.0356 260.8322 -203624.7567 3351.3425 118.4708 0.0000 51879.4416 -108806.1633 298.1519 -160685.6050 -108450.0760 299.1850 35.6942 61.1342 764187.3826 -11.0980 -10.7170 PRESSURE: 313880 -219.452 94.9257 60.2022 150.183 -203.619 41.1009 44.9779 98.1376 44.9306 GPRESSURE: 313880 -182.526 58.9064 39.3576 127.574 -188.39 47.9045 -34.1581 -9.38006 66.7277 PRESSAVG: 313880 98.0949 45.3414 92.3752 93.929 -13.3235 -31.8722 123.436 -7.5023 35.0072 GPRESSAVG: 313880 100.241 50.7428 84.2785 96.1912 -13.3701 -36.7729 126.163 5.49235 31.5037 TIMING: 313880 CPU: 996.949, 0.00309675/step Wall: 996.949, 0.00309675/step, 0.160102 hours remaining, 238.652344 MB of memory in use. ENERGY: 313880 3961.5023 20489.5633 14775.6492 250.7111 -203336.1914 2997.9533 118.0811 0.0000 51790.0690 -108952.6621 297.6382 -160742.7311 -108600.7230 298.5368 -126.0469 -101.3958 765087.2895 39.9262 39.4583 PRESSURE: 313920 216.752 185.421 191.377 170.034 -296.735 -91.1555 138.996 47.0074 -93.4699 GPRESSURE: 313920 244.575 145.876 152.034 131.941 -227.058 -71.7393 137.241 -0.891874 -85.2654 PRESSAVG: 313920 36.0811 -14.5832 96.4094 17.2611 -85.7107 -143.284 47.3425 -36.3381 26.7703 GPRESSAVG: 313920 35.8508 -9.30959 103.722 14.9101 -89.0066 -140.252 44.0577 -51.2459 31.5942 TIMING: 313920 CPU: 997.074, 0.00311586/step Wall: 997.074, 0.00311586/step, 0.161055 hours remaining, 238.652344 MB of memory in use. ENERGY: 313920 3934.8267 20495.5774 14701.7275 239.7207 -203556.9307 3130.3453 115.4869 0.0000 51968.5483 -108970.6980 298.6640 -160939.2463 -108605.6960 298.6763 -57.8176 -22.5827 765481.2469 -7.6198 -7.1872 PRESSURE: 313960 96.1941 228.08 50.7744 179.247 12.3827 -141.972 13.1209 -12.8134 -245.472 GPRESSURE: 313960 161.478 270.018 112.501 55.3018 7.15641 -180.01 8.87998 110.861 -245.967 PRESSAVG: 313960 -28.2251 87.2964 67.3984 50.1378 -80.5719 -100.058 28.95 50.5867 -12.3094 GPRESSAVG: 313960 -27.8736 94.9633 69.4781 44.356 -73.2177 -99.928 38.0389 57.1848 -22.2909 TIMING: 313960 CPU: 997.2, 0.00314603/step Wall: 997.2, 0.00314603/step, 0.16258 hours remaining, 238.652344 MB of memory in use. ENERGY: 313960 3945.5576 20539.7547 14722.7444 252.4153 -203346.6490 2931.9089 114.9769 0.0000 51831.1873 -109008.1040 297.8745 -160839.2913 -108642.2091 297.8203 -45.6318 -25.7778 764972.8782 -40.3688 -41.1274 PRESSURE: 314000 -129.228 -105.18 -108.859 -123.806 -371.258 25.8541 -167.338 25.1848 -256.709 GPRESSURE: 314000 -171.321 -146.781 -131.403 6.48334 -240.236 -33.8498 -91.494 19.5191 -263.03 PRESSAVG: 314000 -28.2725 -34.9845 91.0025 -72.3877 -29.3116 -114.155 43.7761 -51.7409 8.08468 GPRESSAVG: 314000 -34.5005 -34.7606 89.4936 -65.0352 -24.3795 -116.822 40.8709 -54.4342 11.7399 TIMING: 314000 CPU: 997.326, 0.00316236/step Wall: 997.326, 0.00316236/step, 0.163389 hours remaining, 238.652344 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: 314000 3970.5285 20425.1112 14679.2820 257.2727 -203499.0307 2984.2968 103.5611 0.0000 52012.3335 -109066.6449 298.9156 -161078.9784 -108708.2582 298.3587 -252.3982 -224.8623 764999.0491 -16.4998 -15.7134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 314000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 314000 WRITING COORDINATES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 314040 37.9297 91.4432 120.538 83.9748 -23.0361 40.3874 101.52 -33.9405 68.3761 GPRESSURE: 314040 151.016 41.8102 95.1669 86.6557 -89.8057 17.9735 163.57 0.447651 89.0531 PRESSAVG: 314040 -101.619 69.5034 107.666 52.3627 83.3167 -0.399898 59.4024 -48.7348 -20.2978 GPRESSAVG: 314040 -100.98 69.3757 104.497 47.0981 78.9295 10.3176 51.8892 -44.3217 -18.5721 TIMING: 314040 CPU: 997.519, 0.00483564/step Wall: 997.519, 0.00483564/step, 0.249788 hours remaining, 238.777344 MB of memory in use. ENERGY: 314040 3869.8693 20581.2482 14665.0459 265.1693 -203492.0645 3034.5898 112.1826 0.0000 51964.3502 -108999.6092 298.6398 -160963.9594 -108630.9614 298.6076 27.7565 50.0877 764560.6097 -12.8668 -13.5410 PRESSURE: 314080 66.543 -25.9615 -15.1679 -34.4013 111.712 251.288 43.44 113.305 128.021 GPRESSURE: 314080 33.1296 -16.1547 13.5987 -12.5208 215.494 144.462 -80.9515 15.1585 147.917 PRESSAVG: 314080 -93.2501 -67.6236 -48.6302 -72.0649 97.4866 121.632 -27.1324 12.0728 0.466633 GPRESSAVG: 314080 -91.1856 -74.1471 -50.3779 -71.526 92.4021 109.135 -14.0503 8.49399 5.37949 TIMING: 314080 CPU: 997.645, 0.00312879/step Wall: 997.645, 0.00312879/step, 0.161585 hours remaining, 238.777344 MB of memory in use. ENERGY: 314080 3941.8311 20283.9029 14612.4648 253.6179 -203267.6298 3087.7357 114.7196 0.0000 52017.0306 -108956.3272 298.9426 -160973.3578 -108589.8012 298.0205 102.0920 132.1804 764776.6231 1.5677 2.1987 PRESSURE: 314120 39.5449 -138.149 -83.304 -153.312 159.314 210.641 26.9188 120.874 166.163 GPRESSURE: 314120 76.8153 -76.7518 -124.81 -134.718 179.748 202.405 52.7018 168.047 192.345 PRESSAVG: 314120 -15.909 -93.4712 -162.101 -105.835 13.7656 142.666 -65.7421 23.2764 -60.8101 GPRESSAVG: 314120 -12.8841 -87.626 -163.71 -99.0126 18.7953 144.245 -76.4339 31.0507 -69.7096 TIMING: 314120 CPU: 997.769, 0.00311004/step Wall: 997.769, 0.00311003/step, 0.160581 hours remaining, 238.777344 MB of memory in use. ENERGY: 314120 3915.0167 20494.2526 14619.0403 243.7542 -203721.9741 3260.1569 127.5507 0.0000 52197.0907 -108865.1119 299.9774 -161062.2027 -108505.8762 298.2551 121.6738 149.6361 764929.1435 -20.9845 -21.2661 PRESSURE: 314160 38.9893 -271.319 -60.2218 -282.499 162.741 258.207 -0.921391 256.77 449.746 GPRESSURE: 314160 64.0238 -298.925 -47.1296 -240.889 209.282 258.14 -73.4751 224.033 440.755 PRESSAVG: 314160 -40.2532 -92.9066 -187.295 -103.741 -42.0063 64.7608 -104.565 29.3622 37.9367 GPRESSAVG: 314160 -40.6368 -98.5709 -184.797 -108.131 -45.7413 67.2372 -102.696 18.8861 42.2035 TIMING: 314160 CPU: 997.894, 0.00312116/step Wall: 997.894, 0.00312116/step, 0.161121 hours remaining, 238.777344 MB of memory in use. ENERGY: 314160 3933.3736 20626.1710 14651.7693 265.3350 -203271.1954 2935.5376 127.6359 0.0000 51913.1303 -108818.2427 298.3455 -160731.3730 -108461.1407 299.0565 217.1589 238.0202 765262.5830 -14.7743 -14.7249 PRESSURE: 314200 143.039 138.861 -221.69 115.619 -153.304 0.726221 -134.379 9.06024 420.661 GPRESSURE: 314200 213.879 163.504 -155.825 110.664 -123.637 26.2932 -161.576 18.5323 420.817 PRESSAVG: 314200 60.3866 36.3958 -75.091 15.2432 15.178 -0.33168 -10.6952 -8.95206 -42.0625 GPRESSAVG: 314200 57.3363 30.1505 -74.3148 12.225 13.4739 3.16098 -10.5868 -7.93704 -36.5111 TIMING: 314200 CPU: 998.019, 0.00312037/step Wall: 998.019, 0.00312038/step, 0.161046 hours remaining, 238.777344 MB of memory in use. ENERGY: 314200 4000.5287 20409.5558 14680.0422 257.5105 -203726.3043 3340.1195 114.5270 0.0000 52121.1747 -108802.8459 299.5411 -160924.0206 -108441.0560 298.7199 136.7986 170.3529 763761.4753 11.1674 11.4330 PRESSURE: 314240 -10.0897 -48.6784 -187.261 -75.3437 -151.784 -199.68 -132.334 -143.902 -272.319 GPRESSURE: 314240 65.344 56.6164 -128.509 -96.0613 -167.604 -251.489 -144.915 25.5517 -245.032 PRESSAVG: 314240 23.0194 -3.0494 -218.447 -22.8326 -62.1347 -28.1769 -139.073 16.9333 -37.8333 GPRESSAVG: 314240 29.4231 15.3266 -221.682 -29.5699 -65.0474 -26.5574 -126.067 13.1028 -39.5178 TIMING: 314240 CPU: 998.143, 0.00310299/step Wall: 998.143, 0.00310299/step, 0.160114 hours remaining, 238.777344 MB of memory in use. ENERGY: 314240 3838.3190 20635.3535 14740.6067 255.4847 -203236.8165 2969.3658 114.0627 0.0000 51898.2375 -108785.3867 298.2599 -160683.6242 -108429.5194 298.8247 -144.7309 -115.7639 764799.6539 -25.6495 -25.0473 PRESSURE: 314280 87.4883 443.656 -8.66906 419.555 -149.693 -176.731 -39.8795 -165.483 -155.835 GPRESSURE: 314280 56.2469 291.046 22.2279 207.145 -120.886 -191.579 87.5321 -189.263 -68.5178 PRESSAVG: 314280 55.9262 60.7455 -44.1535 33.3114 -14.4412 -94.9128 -31.4791 -61.9821 20.9105 GPRESSAVG: 314280 52.1863 48.5969 -46.0776 34.8594 -8.01138 -104.135 -41.1428 -63.8292 16.3481 TIMING: 314280 CPU: 998.266, 0.00308797/step Wall: 998.266, 0.00308797/step, 0.159305 hours remaining, 238.777344 MB of memory in use. ENERGY: 314280 3907.8113 20522.1723 14700.3405 250.0458 -203382.7802 2949.6594 118.3925 0.0000 52176.7655 -108757.5929 299.8606 -160934.3584 -108388.6191 298.8198 -72.6799 -44.3857 763693.3212 20.7985 20.1743 PRESSURE: 314320 -174.043 -120.755 247.522 -171.284 -367.203 -13.3095 177.173 -25.536 -140.653 GPRESSURE: 314320 -137.21 -65.5064 273.125 -32.1512 -386.259 -92.1971 -31.6468 29.6834 -100.535 PRESSAVG: 314320 -40.4393 76.965 -4.55871 41.3718 -39.5149 -67.9756 -60.5927 -64.351 -30.8979 GPRESSAVG: 314320 -39.7957 74.7379 -4.25225 54.3941 -40.2951 -67.0521 -59.1165 -51.8993 -29.5618 TIMING: 314320 CPU: 998.391, 0.00311285/step Wall: 998.391, 0.00311286/step, 0.160554 hours remaining, 238.777344 MB of memory in use. ENERGY: 314320 4020.1954 20450.9783 14670.3805 247.4061 -203017.1336 2898.0983 112.8712 0.0000 51943.4573 -108673.7467 298.5198 -160617.2040 -108308.4604 298.7753 -227.2994 -208.0013 764484.1729 -36.9507 -36.5509 PRESSURE: 314360 -62.0983 132.198 55.7142 120.416 146.851 -194.668 4.99444 -260.118 -101.785 GPRESSURE: 314360 -93.9415 165.712 126.159 16.1014 201.829 -134.505 -13.5987 -240.376 -68.4729 PRESSAVG: 314360 44.1853 76.2572 111.811 41.0889 82.8559 -86.7715 44.5471 -136.132 -20.9396 GPRESSAVG: 314360 43.5561 76.7297 116.337 33.8828 82.7287 -90.0247 42.122 -145 -18.5533 TIMING: 314360 CPU: 998.515, 0.00311132/step Wall: 998.515, 0.00311132/step, 0.16044 hours remaining, 238.777344 MB of memory in use. ENERGY: 314360 3987.7992 20582.3624 14682.2945 232.4254 -203407.7395 3208.3235 118.8568 0.0000 52019.8409 -108575.8366 298.9587 -160595.6775 -108229.6368 298.9744 -5.6774 13.1381 763085.3445 35.3672 35.9105 PRESSURE: 314400 -162.974 17.0924 79.0492 29.2838 -139.833 -3.13408 97.1501 -40.4445 83.2447 GPRESSURE: 314400 -17.2238 18.0207 43.2898 108.938 -195.985 -51.4688 58.2812 14.7715 84.4006 PRESSAVG: 314400 81.387 -25.9868 36.5528 -26.7373 -26.7953 -60.3408 23.5976 -108.465 69.7079 GPRESSAVG: 314400 84.5971 -12.9802 33.2585 -27.949 -29.6978 -52.6531 24.4062 -112.123 68.661 TIMING: 314400 CPU: 998.639, 0.00309415/step Wall: 998.639, 0.00309415/step, 0.159521 hours remaining, 238.777344 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: 314400 3997.8673 20621.3962 14715.5017 255.0036 -203493.5039 3134.2856 123.7940 0.0000 52037.9423 -108607.7131 299.0628 -160645.6554 -108250.8372 299.3986 -73.1875 -42.9362 763346.8181 41.4332 41.1868 PRESSURE: 314440 388.671 156.79 111.39 144.723 -104.925 -29.0304 139.755 -39.6432 123.812 GPRESSURE: 314440 323.693 -18.2553 163.342 134.315 -4.64947 38.6937 110.227 25.5127 162.619 PRESSAVG: 314440 39.6415 8.29832 86.3047 15.9914 -29.7002 30.8438 113.296 -8.14599 0.630274 GPRESSAVG: 314440 39.9856 -2.89213 88.8676 13.7692 -29.0519 30.681 112.448 -3.55137 0.0743025 TIMING: 314440 CPU: 998.763, 0.00310188/step Wall: 998.763, 0.00310187/step, 0.159884 hours remaining, 238.777344 MB of memory in use. ENERGY: 314440 3958.3316 20606.4406 14694.5541 245.2339 -203388.1073 3072.6205 124.5229 0.0000 52113.1520 -108573.2516 299.4950 -160686.4037 -108208.5053 299.5210 135.8529 160.5542 764357.4426 3.5239 3.6693 PRESSURE: 314480 22.1318 -438.91 -40.1695 -447.945 142.024 24.3182 -8.62688 72.0875 302.437 GPRESSURE: 314480 118.406 -359.159 6.08242 -401.162 100.666 56.4202 -87.3305 -2.0559 328.247 PRESSAVG: 314480 49.6201 -7.65203 11.5301 -25.2546 -66.7288 -22.5499 35.22 -8.55094 -10.5768 GPRESSAVG: 314480 45.0428 -10.6592 11.995 -22.5204 -61.158 -28.0218 41.7435 -3.64871 -11.0678 TIMING: 314480 CPU: 998.886, 0.00308025/step Wall: 998.886, 0.00308025/step, 0.158736 hours remaining, 238.777344 MB of memory in use. ENERGY: 314480 3984.7348 20685.6078 14642.7872 256.0334 -203154.7240 3028.7618 120.9239 0.0000 51936.7881 -108499.0869 298.4814 -160435.8751 -108140.9697 299.7881 155.5309 182.4398 765368.9249 -9.2285 -9.0610 PRESSURE: 314520 228.355 198.178 67.7888 179.966 58.841 -11.1134 80.059 76.1335 129.204 GPRESSURE: 314520 261.518 119.691 16.0984 65.8158 102.89 30.9253 178.3 -0.965854 135.92 PRESSAVG: 314520 -13.609 -58.2013 61.5499 -69.1353 -91.2905 -42.6183 81.8588 34.1132 -33.6121 GPRESSAVG: 314520 -7.89389 -47.4887 60.7091 -60.9795 -100.269 -39.7628 75.8079 27.7804 -30.3305 TIMING: 314520 CPU: 999.011, 0.00310722/step Wall: 999.011, 0.00310722/step, 0.160091 hours remaining, 238.777344 MB of memory in use. ENERGY: 314520 4000.5662 20484.1942 14656.5129 255.3174 -203122.2439 2923.7193 114.1337 0.0000 52113.6024 -108574.1977 299.4976 -160687.8001 -108219.4211 299.3708 138.8000 166.7759 765836.3125 -46.1705 -46.1645 PRESSURE: 314560 39.3695 -57.0485 -107.415 -86.1864 77.1363 15.9886 -105.586 125.865 -27.0319 GPRESSURE: 314560 80.436 -97.3364 -103.838 -103.274 59.9031 1.88326 10.3019 226.013 14.4493 PRESSAVG: 314560 48.0495 66.1523 -0.184774 38.8218 -57.223 -21.8026 7.42141 80.3327 -51.6388 GPRESSAVG: 314560 49.3578 51.8469 1.95682 30.1858 -55.3164 -23.5206 13.7479 89.9593 -56.0605 TIMING: 314560 CPU: 999.135, 0.0031073/step Wall: 999.135, 0.0031073/step, 0.160061 hours remaining, 238.777344 MB of memory in use. ENERGY: 314560 3942.2941 20481.8315 14758.1683 255.2286 -203274.1742 3030.3302 117.1224 0.0000 52045.2403 -108643.9587 299.1047 -160689.1990 -108274.2243 298.6671 29.8246 51.5961 764584.0249 -20.2708 -20.6731 PRESSURE: 314600 -11.6758 47.1468 122.915 -21.0163 -457.085 -168.589 61.821 -125.012 -400.344 GPRESSURE: 314600 -22.5362 98.4514 47.026 29.3915 -405.729 -104.638 -24.4576 -26.113 -357.676 PRESSAVG: 314600 84.1893 75.4445 8.71415 24.4939 7.83789 -24.0785 -20.4361 49.6107 42.8241 GPRESSAVG: 314600 80.8592 80.2785 5.08981 29.3463 15.7001 -16.1273 -24.6229 35.5323 40.2479 TIMING: 314600 CPU: 999.26, 0.00311962/step Wall: 999.26, 0.00311962/step, 0.160661 hours remaining, 238.777344 MB of memory in use. ENERGY: 314600 3914.6873 20623.9780 14698.5445 247.6812 -203070.7915 2913.7842 110.5335 0.0000 52093.7120 -108467.8707 299.3833 -160561.5827 -108113.5267 299.4052 -289.7018 -261.9805 765495.8102 44.9504 45.6024 PRESSURE: 314640 374.811 -92.7033 -82.3691 -192.384 21.1864 -4.04487 -95.8881 -29.1668 -126.137 GPRESSURE: 314640 396.243 -80.593 -196.296 -252.897 100.362 -11.6799 58.437 -55.0856 -159.095 PRESSAVG: 314640 50.9762 -16.5545 52.122 -104.3 -81.5702 6.98294 13.7994 11.5991 70.5096 GPRESSAVG: 314640 46.4272 -17.7028 53.8653 -106.485 -81.0958 -1.97424 28.6015 13.3291 74.5645 TIMING: 314640 CPU: 999.384, 0.00311008/step Wall: 999.384, 0.00311008/step, 0.160135 hours remaining, 238.777344 MB of memory in use. ENERGY: 314640 3953.3852 20512.0983 14729.3424 240.7416 -203372.7613 3170.0859 104.4129 0.0000 52085.9626 -108576.7323 299.3387 -160662.6949 -108215.4809 299.6645 89.9533 112.5036 765132.7555 13.3052 13.2986 PRESSURE: 314680 -175.664 -84.3718 141.323 -145.861 -194.991 324.218 154.368 232.386 45.9541 GPRESSURE: 314680 -125.139 -55.0203 149.136 -204.185 -187.346 215.647 102.077 213.063 82.4919 PRESSAVG: 314680 130.726 3.20886 50.4271 -77.0949 -37.9152 33.8217 56.542 -16.2924 5.70969 GPRESSAVG: 314680 137.761 11.8221 50.1976 -80.6862 -47.2062 36.56 33.4692 -17.3932 8.15405 TIMING: 314680 CPU: 999.508, 0.0031076/step Wall: 999.508, 0.0031076/step, 0.159972 hours remaining, 238.777344 MB of memory in use. ENERGY: 314680 4060.2119 20421.0394 14664.5023 248.1857 -203279.8999 3060.1795 117.4720 0.0000 52128.3785 -108579.9306 299.5825 -160708.3090 -108220.6960 299.8635 -108.2338 -76.6644 765870.9586 32.8403 32.9030 PRESSURE: 314720 115.276 29.4044 -25.059 -1.53066 -312.4 -21.5697 -14.3198 -103.015 -414.155 GPRESSURE: 314720 25.9567 60.098 -2.88492 -74.1658 -210.973 -96.9309 -25.8589 -18.0199 -366.724 PRESSAVG: 314720 73.8277 -3.59722 -115.914 -46.4995 -129.038 87.8285 -108.511 -13.3014 36.413 GPRESSAVG: 314720 70.1409 -15.8028 -119.367 -44.7939 -127.074 83.5802 -91.0403 -12.2832 37.927 TIMING: 314720 CPU: 999.633, 0.00310537/step Wall: 999.633, 0.00310537/step, 0.159823 hours remaining, 238.777344 MB of memory in use. ENERGY: 314720 3909.1607 20529.6103 14714.8088 250.4983 -203203.8452 2975.2455 125.9940 0.0000 52054.8805 -108643.6469 299.1601 -160698.5274 -108276.6956 299.2810 -203.7598 -183.9132 764688.6439 -6.2657 -6.3355 PRESSURE: 314760 -154.104 -193.774 -49.4139 -155.4 -231.186 225.494 -60.6458 88.7794 129.076 GPRESSURE: 314760 -37.6896 -216.163 -53.3225 -94.3572 -185.076 289.07 -21.6451 -21.2098 52.6937 PRESSAVG: 314760 81.1417 -145.263 81.2681 -144.367 62.7037 74.8633 82.2735 -36.2088 16.2358 GPRESSAVG: 314760 88.4859 -132.519 80.9387 -146.505 64.8916 78.5044 72.7582 -31.6614 6.32178 TIMING: 314760 CPU: 999.757, 0.00310673/step Wall: 999.757, 0.00310673/step, 0.159858 hours remaining, 238.777344 MB of memory in use. ENERGY: 314760 3992.1450 20331.7308 14686.9106 238.1664 -203333.3188 3208.9075 119.3043 0.0000 52140.0359 -108616.1183 299.6495 -160756.1542 -108243.0987 299.1052 -85.4044 -56.6908 764394.3174 53.3604 53.2331 PRESSURE: 314800 66.1017 -143.333 63.1127 -88.3694 -4.15576 -166.113 58.2789 -224.851 220.889 GPRESSURE: 314800 47.0126 -54.4219 119.72 -7.05511 77.3692 -148.771 98.6874 -196.76 213.578 PRESSAVG: 314800 113.37 -139.096 -30.8681 -79.0662 53.2005 -36.1661 -44.799 -130.49 -43.995 GPRESSAVG: 314800 108.174 -143.898 -20.9746 -84.2485 53.0428 -40.979 -39.1313 -133.845 -38.1174 TIMING: 314800 CPU: 999.882, 0.00311979/step Wall: 999.882, 0.0031198/step, 0.160496 hours remaining, 238.777344 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: 314800 3905.1410 20481.9486 14676.3936 267.4993 -203623.6728 3135.1725 123.9953 0.0000 52486.0113 -108547.5113 301.6378 -161033.5226 -108175.5979 299.6768 94.2784 112.6533 765149.2031 40.8586 41.0333 PRESSURE: 314840 11.5773 47.2455 210.58 49.6221 77.9072 -179.857 183.808 -178.189 12.5182 GPRESSURE: 314840 129.362 16.2248 110.748 -0.847909 111.238 -109.089 148.788 -155.092 -33.4819 PRESSAVG: 314840 138.609 -56.1357 75.5628 -24.1204 -119.185 -6.92322 58.5323 -31.3449 31.7061 GPRESSAVG: 314840 137.728 -51.4239 72.5572 -13.146 -116.856 -1.32935 48.3851 -25.2111 31.7728 TIMING: 314840 CPU: 1000.01, 0.0031127/step Wall: 1000.01, 0.0031127/step, 0.160097 hours remaining, 238.777344 MB of memory in use. ENERGY: 314840 3953.4541 20303.4294 14742.5734 222.1414 -203051.8104 3198.1071 123.7186 0.0000 51972.6996 -108535.6868 298.6878 -160508.3864 -108169.3862 299.0524 34.0009 69.0391 765746.6804 17.0436 17.5482 PRESSURE: 314880 67.9231 -194.64 198.188 -212.542 -89.6359 53.5458 134.912 54.2772 -110.754 GPRESSURE: 314880 124.903 -181.253 255.612 -161.482 -156.565 152.58 176.437 -6.31737 -41.8657 PRESSAVG: 314880 19.1691 -79.9488 74.5326 -92.2766 22.5564 -66.4057 28.5884 -56.3312 -51.9832 GPRESSAVG: 314880 19.9151 -82.6903 76.0599 -99.9692 13.3728 -60.13 39.391 -65.4212 -45.1688 TIMING: 314880 CPU: 1000.13, 0.00312184/step Wall: 1000.13, 0.00312184/step, 0.160532 hours remaining, 238.777344 MB of memory in use. ENERGY: 314880 3961.4150 20419.3311 14651.9901 245.7650 -203188.3971 3044.0319 119.6018 0.0000 52225.4368 -108520.8256 300.1403 -160746.2624 -108145.9486 298.8332 -44.1555 -24.5094 765684.6609 -3.4192 -3.9603 PRESSURE: 314920 58.6551 132.421 -85.0575 101.42 -160.471 -238.651 -112.152 -274.858 210.761 GPRESSURE: 314920 70.533 102.181 -171.13 104.546 -46.3982 -184.862 -14.1955 -304.778 157.729 PRESSAVG: 314920 47.2282 -70.1362 99.6665 -92.9885 6.70901 48.3014 45.8982 30.211 38.3369 GPRESSAVG: 314920 48.1865 -69.9986 91.6599 -93.8618 14.6198 34.1831 42.7355 31.34 29.4385 TIMING: 314920 CPU: 1000.26, 0.00309954/step Wall: 1000.26, 0.00309954/step, 0.159351 hours remaining, 238.777344 MB of memory in use. ENERGY: 314920 3978.5293 20490.8324 14691.2477 243.4873 -203363.8205 3210.1063 124.2247 0.0000 52023.1064 -108602.2865 298.9775 -160625.3929 -108238.5169 299.3240 36.3150 60.6213 764370.2085 30.7580 30.7483 PRESSURE: 314960 -247.014 123.24 62.3883 55.693 197.34 254.822 17.6811 188.968 289.164 GPRESSURE: 314960 -195.104 148.927 125.015 -72.7388 173.006 293.822 151.841 236.239 330.927 PRESSAVG: 314960 120.096 9.80861 18.7584 -37.7661 -124.876 112.626 -6.5829 63.2805 35.652 GPRESSAVG: 314960 122.555 6.89601 27.1509 -35.0731 -127.468 117.047 -10.2151 66.1652 36.2567 TIMING: 314960 CPU: 1000.38, 0.00312268/step Wall: 1000.38, 0.00312268/step, 0.160506 hours remaining, 238.777344 MB of memory in use. ENERGY: 314960 3948.8416 20478.5456 14616.1561 239.9918 -202969.3522 3025.9785 115.1689 0.0000 51857.6622 -108687.0076 298.0267 -160544.6698 -108338.1974 299.0034 79.8299 102.9429 765418.0914 10.2906 10.4479 PRESSURE: 315000 -52.835 45.9505 37.5404 -27.1431 -59.3103 13.141 -48.8882 -93.9395 70.1961 GPRESSURE: 315000 -138.003 -76.4266 -0.206914 9.95077 46.548 -53.3546 -174.034 1.13971 124.065 PRESSAVG: 315000 115.315 -58.797 31.7481 -135.113 54.6576 140.632 -36.954 50.4556 14.3689 GPRESSAVG: 315000 114.544 -55.532 20.8162 -135.022 51.8839 145.147 -36.2665 51.9976 17.0281 TIMING: 315000 CPU: 1000.51, 0.00319493/step Wall: 1000.51, 0.00319493/step, 0.164184 hours remaining, 238.777344 MB of memory in use. ENERGY: 315000 3930.9055 20511.5034 14687.9597 250.3816 -203249.8007 3064.8911 104.5487 0.0000 51880.5774 -108819.0334 298.1584 -160699.6108 -108455.4201 298.1876 -13.9831 10.8701 764329.7707 61.4473 61.1522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 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: 315040 49.6536 -164.503 104.085 -187.046 45.1769 77.2725 8.01232 40.4139 -471.562 GPRESSURE: 315040 151.944 -239.207 144.04 -245.101 46.4188 65.09 52.4512 53.5403 -490.843 PRESSAVG: 315040 -14.5084 -70.2418 27.6027 -117.633 -86.4401 72.5494 -67.341 -10.316 39.7368 GPRESSAVG: 315040 -15.6877 -75.2091 33.8081 -122.778 -80.5493 68.3069 -63.2871 -0.336211 37.0701 TIMING: 315040 CPU: 1000.71, 0.00500074/step Wall: 1000.71, 0.00500074/step, 0.256927 hours remaining, 238.902344 MB of memory in use. ENERGY: 315040 3966.1430 20395.8178 14665.1986 250.7978 -203027.9281 2727.8605 103.5333 0.0000 51935.8722 -108982.7049 298.4762 -160918.5771 -108611.4018 298.1605 -125.5771 -97.4934 764998.9363 -20.4039 -19.7223 PRESSURE: 315080 -93.4292 -129.804 101.011 -122.016 -276.408 -102.013 13.3423 -95.9982 -373.753 GPRESSURE: 315080 -20.2294 -76.0739 113.727 -10.2625 -201.844 -67.1202 14.1245 -30.7044 -436.352 PRESSAVG: 315080 -37.8469 -194.188 95.1369 -192.132 22.5238 16.5778 0.255223 -12.1755 -85.5634 GPRESSAVG: 315080 -35.9976 -190.792 95.6721 -187.508 18.3357 21.0021 -5.28223 -28.5871 -82.7097 TIMING: 315080 CPU: 1000.83, 0.00310777/step Wall: 1000.83, 0.00310777/step, 0.159636 hours remaining, 238.902344 MB of memory in use. ENERGY: 315080 3968.4218 20480.3623 14707.0047 254.5915 -202889.2193 2548.5837 113.9023 0.0000 52010.6504 -108805.7026 298.9059 -160816.3530 -108450.5985 298.2770 -247.8634 -219.4753 765784.4228 -33.6288 -33.4572 PRESSURE: 315120 296.571 -185.481 119.014 -204.705 -198.552 199.103 79.2408 285.607 147.682 GPRESSURE: 315120 296.8 -193.314 103.765 -196.218 -125.154 171.141 84.945 313.261 151.758 PRESSAVG: 315120 55.0383 -34.6486 84.5359 -39.9871 -66.8068 26.7782 17.1658 93.3515 6.45281 GPRESSAVG: 315120 52.0305 -29.0741 71.9886 -42.8687 -61.0163 24.1305 33.1756 105.181 3.21837 TIMING: 315120 CPU: 1000.96, 0.00313413/step Wall: 1000.96, 0.00313412/step, 0.160955 hours remaining, 238.902344 MB of memory in use. ENERGY: 315120 4000.6764 20495.8231 14649.9654 253.4029 -202979.6096 2711.7700 121.7138 0.0000 52031.7684 -108714.4897 299.0273 -160746.2581 -108346.7380 298.9350 81.9002 107.8013 765352.4096 -1.7719 -1.9225 PRESSURE: 315160 -34.5779 28.5335 28.7833 0.189424 -74.8197 -237.734 56.3679 -166.992 398.21 GPRESSURE: 315160 -4.21383 73.3802 45.0952 27.88 -18.5546 -246.015 -22.083 -139.393 392.417 PRESSAVG: 315160 63.8796 -40.3429 34.0121 -58.4601 -43.3657 -94.6235 26.3409 -13.3458 36.7839 GPRESSAVG: 315160 63.1563 -43.2188 45.4011 -63.7799 -42.4949 -96.697 10.4256 -14.5864 36.947 TIMING: 315160 CPU: 1001.08, 0.0031011/step Wall: 1001.08, 0.00310111/step, 0.159225 hours remaining, 238.902344 MB of memory in use. ENERGY: 315160 3967.7830 20454.5846 14753.3388 253.4728 -203253.4799 2957.8698 129.1643 0.0000 52058.1474 -108679.1193 299.1789 -160737.2667 -108321.1108 298.0041 96.2708 123.2163 765003.6053 19.0993 19.2028 PRESSURE: 315200 220.51 3.55487 -75.4283 -30.0645 4.26571 90.6402 8.16092 44.6793 -239.503 GPRESSURE: 315200 297.491 13.12 -1.05023 56.8562 37.9922 36.2963 0.162537 36.923 -281.546 PRESSAVG: 315200 110.862 -14.7498 -36.2292 -50.0943 -113.677 3.81965 27.2134 26.2491 -23.776 GPRESSAVG: 315200 112.089 -15.5446 -33.1542 -43.6873 -119.193 14.9515 30.3662 25.4474 -20.8241 TIMING: 315200 CPU: 1001.21, 0.00310717/step Wall: 1001.21, 0.00310717/step, 0.159501 hours remaining, 238.902344 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: 315200 3964.7576 20463.3920 14633.2561 249.7159 -203643.3957 3326.7982 129.2210 0.0000 52140.0163 -108736.2385 299.6494 -160876.2548 -108380.0321 299.0837 -4.9091 17.9789 764541.6499 -8.8636 -9.3092 PRESSURE: 315240 -120.085 -83.5071 -80.7365 -150.236 -108.079 296.697 -50.0251 188.593 -113.591 GPRESSURE: 315240 -102.892 29.7819 -180.652 -89.5706 -46.1194 265.218 -53.6316 88.3153 -105.481 PRESSAVG: 315240 -11.3982 99.5949 -0.625684 52.0931 64.5203 140.902 50.3884 46.498 15.6793 GPRESSAVG: 315240 -10.2674 99.2926 -4.90575 53.9107 66.5224 134.282 65.9543 38.5293 13.6328 TIMING: 315240 CPU: 1001.33, 0.00309754/step Wall: 1001.33, 0.00309753/step, 0.158972 hours remaining, 238.902344 MB of memory in use. ENERGY: 315240 3991.4057 20418.2328 14714.6274 263.1075 -203368.9343 2971.7072 121.1074 0.0000 52164.4474 -108724.2989 299.7898 -160888.7463 -108352.3549 298.6690 -113.9182 -84.8308 764026.7749 22.9338 23.2960 PRESSURE: 315280 11.15 160.817 -50.9253 122.416 -165.27 304.995 -91.2726 176.058 -165.416 GPRESSURE: 315280 -73.562 165.393 -38.0021 18.9587 -125.061 230.192 -49.7257 117.666 -73.5694 PRESSAVG: 315280 59.5097 4.02565 11.2789 -58.3343 -59.1945 160.059 12.5845 24.3945 -18.2917 GPRESSAVG: 315280 59.5779 10.1554 10.0655 -63.8174 -64.9809 157.696 1.16781 37.4713 -13.4818 TIMING: 315280 CPU: 1001.45, 0.00312205/step Wall: 1001.45, 0.00312205/step, 0.160196 hours remaining, 238.902344 MB of memory in use. ENERGY: 315280 4067.7884 20514.9719 14748.9618 252.5092 -202977.1099 2739.8904 111.9576 0.0000 51839.5575 -108701.4731 297.9226 -160541.0306 -108354.5671 299.1257 -106.5121 -90.7308 765052.2596 -5.9922 -6.2949 PRESSURE: 315320 -92.8249 -103.601 -61.5698 -68.5702 27.6929 -166.185 -101.953 -264.801 -82.0493 GPRESSURE: 315320 -18.929 -111.11 1.18956 -2.3312 80.145 -169.009 -195.32 -181.896 -120.755 PRESSAVG: 315320 72.6788 -106.858 20.2395 -103.823 -67.9677 75.9432 -23.7652 -43.1235 -52.8471 GPRESSAVG: 315320 73.6434 -108.563 20.0737 -96.47 -68.4671 71.3418 -33.6333 -48.4754 -54.0193 TIMING: 315320 CPU: 1001.58, 0.00310444/step Wall: 1001.58, 0.00310444/step, 0.159258 hours remaining, 238.902344 MB of memory in use. ENERGY: 315320 4036.7322 20543.3818 14662.0254 254.9855 -203231.5537 2988.8192 121.4697 0.0000 51882.7731 -108741.3668 298.1710 -160624.1399 -108387.7060 299.3596 -49.0604 -19.8465 765641.0320 -16.0453 -16.2810 PRESSURE: 315360 229.969 -186.427 81.4805 -143.982 212.678 -169.38 28.1184 -109.03 11.8727 GPRESSURE: 315360 242.174 -379.125 140.444 -86.8484 237.414 -279.682 -24.0407 96.8981 28.2423 PRESSAVG: 315360 35.4796 -170.647 26.2349 -130.793 -39.3111 -66.2894 -26.0446 -81.9645 -10.8468 GPRESSAVG: 315360 36.1867 -180.51 30.6182 -134.271 -36.0376 -63.5776 -21.2918 -78.7572 -14.1479 TIMING: 315360 CPU: 1001.7, 0.00309955/step Wall: 1001.7, 0.00309955/step, 0.158973 hours remaining, 238.902344 MB of memory in use. ENERGY: 315360 3897.0154 20535.0121 14672.4686 252.8363 -203573.7585 3288.3515 121.2122 0.0000 52100.2081 -108706.6544 299.4206 -160806.8625 -108349.5743 298.9443 151.5066 169.2766 764194.2267 -4.8928 -4.6663 PRESSURE: 315400 -100.868 139.319 99.5854 153.59 88.9374 -232.817 49.5704 -172.206 -335.689 GPRESSURE: 315400 -96.5165 298.686 30.8232 196.996 180.446 -219.756 56.6866 -64.9653 -345.765 PRESSAVG: 315400 -0.992186 -61.3039 -22.1869 -23.5601 16.8133 -54.7749 -72.5009 10.1001 -14.1384 GPRESSAVG: 315400 -6.07745 -56.6478 -22.9206 -18.1492 19.4288 -45.8768 -69.8357 2.517 -12.6223 TIMING: 315400 CPU: 1001.83, 0.00312092/step Wall: 1001.83, 0.00312092/step, 0.160034 hours remaining, 238.902344 MB of memory in use. ENERGY: 315400 3937.6633 20501.0566 14648.3814 233.2105 -203066.3929 2924.5170 120.7649 0.0000 52017.4824 -108683.3169 298.9452 -160700.7992 -108318.2132 299.3133 -115.8730 -87.2784 765152.2191 0.5609 0.2430 PRESSURE: 315440 277.497 -53.9914 -137.273 -79.3138 -132.029 -56.4068 -90.4866 -38.5371 122.705 GPRESSURE: 315440 243.168 -6.62838 -62.3985 -108.676 -50.5465 30.4676 -132.75 -10.3119 152.961 PRESSAVG: 315440 51.6315 8.95056 -156.226 11.7463 -6.29827 -198.595 -163.009 -152.983 18.2376 GPRESSAVG: 315440 53.5343 5.79202 -162.884 8.4534 -8.31204 -202.335 -167.673 -148.736 21.2257 TIMING: 315440 CPU: 1001.95, 0.0030955/step Wall: 1001.95, 0.0030955/step, 0.158696 hours remaining, 238.902344 MB of memory in use. ENERGY: 315440 3930.8736 20481.0279 14669.6803 250.4021 -203157.5759 3204.4259 119.3634 0.0000 51847.3184 -108654.4843 297.9673 -160501.8027 -108293.7731 299.0325 89.3909 115.1941 764253.1631 21.1903 22.1493 PRESSURE: 315480 240.444 -24.9475 138.269 -87.0224 198.154 40.7231 124.129 29.7529 187.653 GPRESSURE: 315480 305.591 -48.6617 96.8929 -104.306 225.548 34.5176 119.175 39.4817 184.982 PRESSAVG: 315480 -8.09556 24.4871 -44.0864 -32.5764 8.31477 10.9726 -26.4313 0.597839 -46.0745 GPRESSAVG: 315480 -4.73453 24.7751 -40.8437 -28.6347 6.53171 6.23593 -21.1999 1.19855 -49.1515 TIMING: 315480 CPU: 1002.07, 0.0030885/step Wall: 1002.07, 0.00308849/step, 0.158303 hours remaining, 238.902344 MB of memory in use. ENERGY: 315480 3979.7073 20498.8896 14756.3575 233.6127 -203238.2529 3020.9239 124.7214 0.0000 51885.5200 -108738.5204 298.1868 -160624.0405 -108385.3250 298.6493 208.7504 238.7071 763542.5417 -15.2851 -15.7848 PRESSURE: 315520 33.4502 19.1884 -110.299 -65.032 -140.141 -125.054 -142.547 -72.51 -229.597 GPRESSURE: 315520 82.2829 83.4582 -153.222 -40.3137 -160.216 -201.272 -133.605 126.257 -191.558 PRESSAVG: 315520 -8.80889 2.20195 -28.1084 -64.1704 2.6035 -15.1286 -45.5382 16.4688 -24.4162 GPRESSAVG: 315520 -13.4863 1.95725 -33.1379 -58.5983 9.49243 -13.5889 -55.6999 7.3975 -25.8462 TIMING: 315520 CPU: 1002.2, 0.00309268/step Wall: 1002.2, 0.00309269/step, 0.158483 hours remaining, 238.902344 MB of memory in use. ENERGY: 315520 3999.4885 20367.6563 14645.4886 241.9590 -203036.9820 2927.8526 118.0693 0.0000 51894.0843 -108842.3833 298.2360 -160736.4676 -108485.1086 297.9129 -112.0958 -89.8303 764618.8031 -10.2072 -9.9467 PRESSURE: 315560 58.556 -66.9578 -4.95723 -131.117 -374.41 -210.584 -24.8372 -190.582 -389.28 GPRESSURE: 315560 -0.644932 69.8744 -6.85515 -137.877 -292.806 -192.263 -22.6069 -94.316 -327.089 PRESSAVG: 315560 -34.3166 58.8574 -59.6214 -22.1687 -51.3735 -69.8488 -97.895 -28.0203 6.88818 GPRESSAVG: 315560 -38.9652 67.9862 -59.1897 -35.5349 -49.147 -64.2283 -84.0962 -22.5966 9.48398 TIMING: 315560 CPU: 1002.32, 0.00310076/step Wall: 1002.32, 0.00310076/step, 0.158862 hours remaining, 238.902344 MB of memory in use. ENERGY: 315560 4009.8188 20500.1723 14692.3433 251.9881 -203251.1438 2990.8660 114.2915 0.0000 51978.8531 -108712.8108 298.7232 -160691.6639 -108364.2763 298.1917 -235.0448 -206.8469 765514.7411 -26.2673 -26.2094 PRESSURE: 315600 -355.658 29.001 -68.887 -10.1526 -104.915 -233.746 -10.9534 -318.762 73.1627 GPRESSURE: 315600 -287.168 19.0446 -76.8413 -52.0085 -95.5938 -248.801 66.4851 -244.159 74.4372 PRESSAVG: 315600 16.7654 -48.3543 7.18908 -98.6205 -10.5967 -117.977 38.3324 -148.424 44.7197 GPRESSAVG: 315600 27.3078 -56.6887 10.4204 -96.8955 -19.5622 -124.841 36.5845 -152.151 44.6236 TIMING: 315600 CPU: 1002.45, 0.00309349/step Wall: 1002.45, 0.00309349/step, 0.158455 hours remaining, 238.902344 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: 315600 4052.4436 20464.0741 14680.6592 243.1493 -203331.2058 3002.2720 126.6131 0.0000 52060.5665 -108701.4280 299.1928 -160761.9945 -108343.1385 298.8459 -129.1367 -102.7749 765087.0404 16.9628 17.4564 PRESSURE: 315640 -105.462 248.764 231.596 246.604 -527.175 77.3524 347.287 -35.546 3.54352 GPRESSURE: 315640 -28.4808 206.285 256.08 229.079 -569.392 102.564 348.047 -148.604 59.3824 PRESSAVG: 315640 -64.9126 96.4214 32.5758 77.321 -132.236 -86.019 128.169 -195.716 4.25849 GPRESSAVG: 315640 -70.3141 99.5255 41.6392 85.742 -133.595 -86.582 120.6 -188.223 9.53784 TIMING: 315640 CPU: 1002.57, 0.00311225/step Wall: 1002.57, 0.00311225/step, 0.159382 hours remaining, 238.902344 MB of memory in use. ENERGY: 315640 3870.8043 20450.1981 14717.9243 235.2954 -202770.9982 2616.4996 125.5737 0.0000 52082.6914 -108672.0115 299.3199 -160754.7029 -108306.8785 298.9517 -209.6978 -179.4969 767032.5598 -64.2968 -64.7904 PRESSURE: 315680 -154.597 -33.3603 -335.803 5.03138 -165.891 -142.299 -233.08 -185.12 87.7801 GPRESSURE: 315680 -192.893 -42.7661 -275.801 138.588 -45.9222 -119.388 -199.253 -101.001 90.9009 PRESSAVG: 315680 -33.3072 41.0826 -24.4418 62.9805 -72.1424 27.1825 80.8354 -39.6321 -91.7145 GPRESSAVG: 315680 -34.6487 38.3618 -32.5239 52.1287 -67.9291 28.9779 88.243 -35.7607 -92.5609 TIMING: 315680 CPU: 1002.7, 0.00313358/step Wall: 1002.7, 0.00313358/step, 0.160439 hours remaining, 238.902344 MB of memory in use. ENERGY: 315680 3973.0374 20380.1593 14664.8975 217.3257 -202938.4380 2904.4134 120.2792 0.0000 51943.3964 -108734.9291 298.5194 -160678.3255 -108369.9668 298.3091 -77.5692 -49.3048 765111.2062 -65.7213 -65.0462 PRESSURE: 315720 30.7349 171.352 86.3166 235.008 202.047 -237.379 127.262 -265.769 -4.81169 GPRESSURE: 315720 88.7333 213.769 22.3561 191.925 219.207 -199.613 146.43 -229.142 -8.97501 PRESSAVG: 315720 53.3867 42.2041 -12.0374 92.4539 63.8685 -7.14315 57.719 -45.8059 73.1912 GPRESSAVG: 315720 51.4641 48.3786 -10.052 88.811 66.1165 -8.08912 47.8846 -59.9527 70.698 TIMING: 315720 CPU: 1002.82, 0.00312578/step Wall: 1002.82, 0.00312578/step, 0.160005 hours remaining, 238.902344 MB of memory in use. ENERGY: 315720 3943.3534 20348.5228 14691.6024 240.2480 -203205.6742 3017.5541 112.7481 0.0000 52058.8529 -108792.7927 299.1829 -160851.6456 -108424.8303 298.4355 75.9899 99.6552 764768.8443 63.4821 62.7595 PRESSURE: 315760 -52.3345 -166.464 -214.704 -84.4133 -316.715 -10.1731 -266.715 17.0919 -81.1959 GPRESSURE: 315760 5.0231 -115.243 -232.774 -62.077 -230.484 -86.8882 -158.37 8.19376 -146.847 PRESSAVG: 315760 7.89279 -2.89418 -89.3288 74.6908 -39.1338 -54.0633 -81.7583 -62.1357 -38.9433 GPRESSAVG: 315760 13.3512 -4.43845 -92.7511 83.2248 -34.7919 -47.2066 -77.9772 -66.2822 -48.6958 TIMING: 315760 CPU: 1002.95, 0.0031283/step Wall: 1002.95, 0.0031283/step, 0.160099 hours remaining, 238.902344 MB of memory in use. ENERGY: 315760 4000.6426 20545.8789 14682.4808 225.0479 -203189.6563 2977.8592 110.5592 0.0000 51847.2700 -108799.9176 297.9670 -160647.1876 -108438.1998 298.1295 -150.0818 -124.1027 766021.8570 -23.3948 -23.3788 PRESSURE: 315800 79.0112 102.981 -17.6037 147.511 63.5964 5.02706 -17.9376 27.3421 -57.4978 GPRESSURE: 315800 114.314 124.662 -11.3824 184.32 38.1991 63.1604 85.8246 127.617 21.7557 PRESSAVG: 315800 93.8183 1.60966 -24.5358 69.4421 -162.96 -80.124 -66.4131 -58.4737 -22.4562 GPRESSAVG: 315800 92.1807 -8.81404 -27.8623 65.5793 -170.63 -85.7009 -63.9328 -51.5063 -12.1733 TIMING: 315800 CPU: 1003.07, 0.00314902/step Wall: 1003.07, 0.00314902/step, 0.161125 hours remaining, 238.902344 MB of memory in use. ENERGY: 315800 3937.4631 20441.3516 14600.4364 240.1987 -202987.5063 2943.6752 110.8934 0.0000 51904.6946 -108808.7933 298.2970 -160713.4879 -108448.5172 298.1720 28.3699 58.0897 765902.9905 -30.5326 -30.2075 PRESSURE: 315840 -52.5107 311.336 -56.1029 279.195 3.58672 95.3846 -21.3347 97.8743 -453.721 GPRESSURE: 315840 -42.1586 308.535 -50.2783 308.421 -7.3186 68.2785 -75.9616 35.0553 -371.981 PRESSAVG: 315840 -16.755 -73.9282 -103.948 -68.2156 -13.7852 52.9142 -88.5118 65.1028 -32.4916 GPRESSAVG: 315840 -19.582 -64.6202 -98.5055 -62.5377 -10.4363 55.0667 -88.3979 69.3009 -33.0967 TIMING: 315840 CPU: 1003.2, 0.00312042/step Wall: 1003.2, 0.00312042/step, 0.159627 hours remaining, 238.902344 MB of memory in use. ENERGY: 315840 3938.4599 20634.4582 14642.3441 244.8468 -203092.5273 2865.1178 112.8792 0.0000 52009.8384 -108644.5830 298.9013 -160654.4214 -108292.3981 299.2266 -167.5483 -140.4862 765282.2800 -21.0106 -21.0383 PRESSURE: 315880 -53.3059 62.5251 -244.967 -11.6245 -198.259 -9.49399 -195.311 11.9467 153.214 GPRESSURE: 315880 -64.3565 47.5583 -160.974 67.4415 -125.484 67.5649 -107.898 23.4963 171.666 PRESSAVG: 315880 64.2219 60.7627 -96.6407 -2.00554 -20.9288 -82.4748 -41.6313 -58.2262 65.0096 GPRESSAVG: 315880 67.4158 54.4943 -94.7582 -5.91141 -21.0076 -73.795 -47.5156 -58.6966 62.598 TIMING: 315880 CPU: 1003.32, 0.00309215/step Wall: 1003.32, 0.00309215/step, 0.158146 hours remaining, 238.902344 MB of memory in use. ENERGY: 315880 3951.6724 20546.5129 14673.8150 233.1130 -203326.0486 3054.8105 108.1764 0.0000 52077.0087 -108680.9397 299.2873 -160757.9484 -108318.7770 299.3877 -32.7837 -6.0580 764660.4825 36.1009 36.3354 PRESSURE: 315920 85.5683 144.031 -94.2161 100.762 196.751 -239.769 -39.7073 -214.5 677.775 GPRESSURE: 315920 186.232 6.38716 -49.2774 107.736 179.481 -327.281 -77.2659 -190.531 672.146 PRESSAVG: 315920 21.2635 -42.0065 -102.496 -103.207 -78.2155 -37.6152 -48.9202 -11.3628 -43.7267 GPRESSAVG: 315920 24.4878 -35.6838 -100.806 -103.892 -79.0329 -51.5141 -49.5104 -17.3988 -45.6394 TIMING: 315920 CPU: 1003.45, 0.00310479/step Wall: 1003.45, 0.00310479/step, 0.158758 hours remaining, 238.902344 MB of memory in use. ENERGY: 315920 3967.5086 20546.8925 14652.3432 231.2770 -203618.1420 3503.8493 104.6471 0.0000 51892.4561 -108719.1682 298.2267 -160611.6243 -108357.3813 299.0787 320.0313 345.9531 764405.9742 -33.5595 -33.3949 PRESSURE: 315960 336.29 -78.1577 143.49 -96.4503 42.0449 135.318 164.139 157.139 274.597 GPRESSURE: 315960 330.434 -94.0194 180.736 -44.9391 109.706 102.918 170.11 -27.7958 283.991 PRESSAVG: 315960 39.4668 -35.7378 12.8969 -64.1875 71.2507 -19.7924 41.2535 8.40162 -4.2619 GPRESSAVG: 315960 38.7437 -50.1997 10.1155 -57.2586 69.4344 -14.708 49.049 13.936 -1.34206 TIMING: 315960 CPU: 1003.57, 0.00310661/step Wall: 1003.57, 0.00310661/step, 0.158817 hours remaining, 238.902344 MB of memory in use. ENERGY: 315960 3977.8901 20460.9697 14740.9709 253.3766 -203380.2328 3221.2876 118.9027 0.0000 51945.0589 -108661.7764 298.5290 -160606.8352 -108301.2349 298.1922 217.6440 241.3770 763848.2268 35.4852 35.6120 PRESSURE: 316000 -171.049 152.082 -125.02 179.051 58.5031 -118.311 -170.846 -136.416 -224.024 GPRESSURE: 316000 -117.61 30.6169 -244.01 180.849 24.4674 -126.438 2.89423 -163.759 -161.537 PRESSAVG: 316000 123.727 -25.2278 -13.3177 -19.8111 22.6836 -37.5026 -10.3697 -34.2565 11.5891 GPRESSAVG: 316000 118.861 -13.0799 -19.3199 -28.0712 28.6226 -36.1536 -12.7359 -25.6991 11.5177 TIMING: 316000 CPU: 1003.7, 0.00315424/step Wall: 1003.7, 0.00315424/step, 0.161217 hours remaining, 238.902344 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: 316000 4035.4017 20413.9583 14642.4767 259.6776 -203350.8604 3149.0177 118.8736 0.0000 52137.0976 -108594.3573 299.6326 -160731.4548 -108233.5020 298.9454 -112.1902 -84.8932 764117.7755 52.6667 53.0005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 316000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 316000 WRITING COORDINATES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316040 -265.16 -40.8908 45.7456 -8.33014 -299.842 -35.1016 -72.5503 -1.518 -38.6506 GPRESSURE: 316040 -305.771 40.8389 58.2111 49.8627 -169.232 -29.134 19.0567 42.3626 -56.012 PRESSAVG: 316040 -63.6649 43.6405 77.7559 71.4551 61.3636 -61.5476 -8.43494 -54.3246 9.79177 GPRESSAVG: 316040 -68.1745 48.2726 84.3488 70.322 64.8198 -55.6059 -10.4154 -59.9093 9.61514 TIMING: 316040 CPU: 1003.9, 0.0052044/step Wall: 1003.9, 0.0052044/step, 0.265945 hours remaining, 239.027344 MB of memory in use. ENERGY: 316040 4032.7892 20468.7305 14641.9360 239.6248 -203154.1576 3048.8344 112.6550 0.0000 51997.0148 -108612.5730 298.8276 -160609.5878 -108249.4526 298.5728 -201.2175 -177.0051 765581.4072 2.4968 2.0868 PRESSURE: 316080 -204.62 149.117 94.2129 182.291 -64.8665 44.981 -24.7123 41.5934 -314.1 GPRESSURE: 316080 -160.065 68.8296 31.8983 172.087 -67.7086 -11.4727 -23.0718 -1.53933 -272.06 PRESSAVG: 316080 -152.674 99.5766 177.374 135.019 132.666 51.3189 49.8798 64.4043 -24.3698 GPRESSAVG: 316080 -147.474 97.422 178.711 139.109 120.75 45.7648 49.6688 60.0498 -17.4745 TIMING: 316080 CPU: 1004.03, 0.00312784/step Wall: 1004.03, 0.00312784/step, 0.159798 hours remaining, 239.027344 MB of memory in use. ENERGY: 316080 4065.0337 20376.2039 14670.2547 252.3934 -202832.9908 2795.8885 110.5491 0.0000 52122.3450 -108440.3225 299.5478 -160562.6675 -108076.0375 299.3897 -194.5286 -166.6113 766366.7186 -14.7926 -14.7329 PRESSURE: 316120 -86.6204 61.887 238.825 72.21 -136.615 -15.3675 149.145 14.0047 -69.509 GPRESSURE: 316120 -114.436 35.1153 287.322 173.972 -53.877 17.4731 231.279 55.5461 -51.0575 PRESSAVG: 316120 -124.358 61.5891 212.742 82.1345 -28.1108 -5.46836 111.206 -7.11113 11.8867 GPRESSAVG: 316120 -121.345 44.2328 219.863 92.1525 -24.9752 -14.9916 110.273 6.47168 5.20026 TIMING: 316120 CPU: 1004.15, 0.00311078/step Wall: 1004.15, 0.00311078/step, 0.158892 hours remaining, 239.027344 MB of memory in use. ENERGY: 316120 3953.9071 20375.6213 14623.7825 246.3579 -202470.5135 2654.8917 109.5072 0.0000 52067.7043 -108438.7416 299.2338 -160506.4458 -108071.7910 298.8609 -97.5816 -73.1233 766427.5774 -46.8608 -47.0400 PRESSURE: 316160 39.5715 74.1762 138.477 70.198 -469.471 79.5498 118.69 145.171 335.16 GPRESSURE: 316160 101.084 68.7312 0.965326 -59.3819 -458.288 5.93051 123.673 91.0952 361.983 PRESSAVG: 316160 54.4455 40.3299 23.1647 47.3431 -18.1504 36.8115 -38.0159 96.4053 55.6177 GPRESSAVG: 316160 51.2248 55.5107 10.26 44.6652 -16.8554 42.3798 -30.3369 82.9156 56.9189 TIMING: 316160 CPU: 1004.28, 0.00311986/step Wall: 1004.28, 0.00311986/step, 0.159321 hours remaining, 239.027344 MB of memory in use. ENERGY: 316160 4059.8024 20449.4102 14678.8919 247.8000 -202922.7828 2950.0971 104.4264 0.0000 51981.5706 -108450.7843 298.7388 -160432.3549 -108092.1473 299.3769 -31.5801 1.5929 766063.4225 30.6376 30.4294 PRESSURE: 316200 64.6157 182.828 31.7886 156.289 74.321 -149.188 66.4586 -69.5861 219.702 GPRESSURE: 316200 93.2333 196.647 51.844 33.6222 113.363 -127.099 34.7327 76.0442 230.631 PRESSAVG: 316200 -63.7797 68.1763 97.4085 47.2758 -56.5571 -139.882 110.82 -63.7357 36.1512 GPRESSAVG: 316200 -62.2899 64.9381 108.594 35.8081 -60.6099 -144.961 105.251 -63.9765 38.5495 TIMING: 316200 CPU: 1004.4, 0.00314134/step Wall: 1004.4, 0.00314134/step, 0.160383 hours remaining, 239.027344 MB of memory in use. ENERGY: 316200 4018.8357 20544.0892 14662.5417 245.7698 -203326.0327 3176.4247 116.5609 0.0000 52151.9565 -108409.8542 299.7180 -160561.8106 -108047.5096 299.1468 119.5461 145.7425 765483.3092 -28.0619 -28.1168 PRESSURE: 316240 -108.1 48.564 40.7341 11.9781 -220.353 -292.405 98.9477 -226.287 -466.209 GPRESSURE: 316240 -101.487 130.744 69.3461 68.0154 -199.171 -302.461 -17.8905 -149.524 -399.507 PRESSAVG: 316240 37.1621 124.443 -15.6664 96.7117 47.0653 -26.2855 22.6354 59.0911 -20.8538 GPRESSAVG: 316240 36.0565 131.724 -20.1124 108.463 50.4097 -15.3697 8.64627 58.7705 -23.2745 TIMING: 316240 CPU: 1004.53, 0.00313413/step Wall: 1004.53, 0.00313413/step, 0.15998 hours remaining, 239.027344 MB of memory in use. ENERGY: 316240 4033.4457 20611.0231 14673.7016 235.1995 -203046.9775 3057.9506 118.6372 0.0000 51907.1470 -108409.8728 298.3111 -160317.0198 -108061.4433 299.5178 -264.8874 -233.3882 765610.2011 21.1246 21.0639 PRESSURE: 316280 66.5418 31.239 -316.897 -32.942 129.105 119.966 -230.199 203.684 -41.0918 GPRESSURE: 316280 39.2912 32.3304 -241.165 -14.6444 178.444 113.019 -111.347 329.067 3.67836 PRESSAVG: 316280 -149.791 38.3558 -30.5031 -8.55675 97.2977 -109.143 41.6842 -40.6 -64.1391 GPRESSAVG: 316280 -150.389 25.5458 -22.5879 -12.907 96.006 -114.764 50.8815 -39.6752 -61.6875 TIMING: 316280 CPU: 1004.65, 0.00309343/step Wall: 1004.65, 0.00309343/step, 0.157868 hours remaining, 239.027344 MB of memory in use. ENERGY: 316280 4038.3187 20406.6559 14628.2536 252.9891 -202696.7407 2882.0581 125.1183 0.0000 51965.0009 -108398.3461 298.6436 -160363.3470 -108023.9334 298.4255 51.5184 73.8046 765659.1405 -38.8774 -38.6903 LDB: ============= START OF LOAD BALANCING ============== 1017.85 LDB: ============== END OF LOAD BALANCING =============== 1017.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1017.85 PRESSURE: 316320 -202.304 87.0238 128.773 36.1981 166.261 86.1017 161.945 182.068 -448.808 GPRESSURE: 316320 -78.0586 36.8418 45.2966 72.3172 166.161 34.4866 135.714 236.346 -477.253 PRESSAVG: 316320 -91.6076 24.4841 -43.7799 -42.7833 175.572 -94.4742 22.8834 -2.23471 47.2269 GPRESSAVG: 316320 -87.0886 30.6543 -47.4859 -37.6949 177.591 -96.1298 24.167 0.964113 39.008 TIMING: 316320 CPU: 1004.78, 0.00316184/step Wall: 1004.78, 0.00316183/step, 0.161323 hours remaining, 238.578125 MB of memory in use. ENERGY: 316320 3990.6726 20535.7551 14681.0207 269.0058 -203131.5069 3090.2090 122.2585 0.0000 52121.1284 -108321.4568 299.5408 -160442.5852 -107968.0128 299.5723 -161.6172 -129.7169 764863.5588 43.7303 43.1702 PRESSURE: 316360 -156.032 -14.7444 54.7152 -45.4516 -210.101 -99.4342 -25.1389 -52.3617 -603.836 GPRESSURE: 316360 -204.384 -87.9562 198.427 -70.07 -163.894 -107.969 -54.7724 29.0302 -519.305 PRESSAVG: 316360 -104.366 -75.4759 -32.5213 -115.047 24.8571 -63.523 -61.5313 -1.79011 22.8374 GPRESSAVG: 316360 -114.621 -82.2046 -35.2382 -120.688 32.3279 -56.1518 -62.0015 -4.86353 26.3898 TIMING: 316360 CPU: 1004.9, 0.00309865/step Wall: 1004.9, 0.00309866/step, 0.158066 hours remaining, 238.781250 MB of memory in use. ENERGY: 316360 4040.1746 20376.8764 14656.9105 274.9659 -202856.8372 2946.6502 122.5979 0.0000 52163.6040 -108275.0577 299.7849 -160438.6618 -107913.1155 300.1909 -323.3233 -295.8611 764934.1408 -18.8903 -18.6343 LDB: ============= START OF LOAD BALANCING ============== 1018.16 LDB: Largest compute 6994 load 0.031096 is 15.9% of average load 0.196062 LDB: Average compute 0.004385 is 2.2% of average load 0.196062 LDB: TIME 1018.16 LOAD: AVG 0.196062 MAX 0.21645 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.781 MB LDB: TIME 1018.16 LOAD: AVG 0.196062 MAX 0.21645 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.781 MB LDB: TIME 1018.16 LOAD: AVG 0.196062 MAX 0.21645 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.781 MB LDB: ============== END OF LOAD BALANCING =============== 1018.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1018.17 PRESSURE: 316400 -75.0586 -20.57 307.808 -46.208 69.742 132.99 170.847 68.5492 -208.731 GPRESSURE: 316400 -41.5605 28.4022 214.893 -161.9 137.963 114.827 108.989 16.2004 -220.716 PRESSAVG: 316400 -164.893 -13.5992 129.782 -36.063 134.436 1.95278 19.2982 3.30276 -34.5813 GPRESSAVG: 316400 -160.133 -8.68653 118.581 -40.4242 135.542 -2.69482 32.2025 3.81032 -41.1786 TIMING: 316400 CPU: 1005.04, 0.00337975/step Wall: 1005.04, 0.00337975/step, 0.172367 hours remaining, 239.218750 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: 316400 4051.3626 20451.6282 14643.1128 239.1416 -203083.5989 3041.3305 121.0296 0.0000 52302.8007 -108233.1928 300.5849 -160535.9935 -107861.1421 299.9698 -71.3493 -41.4376 763538.5943 -21.6795 -21.9234 PRESSURE: 316440 -290.512 99.5874 233.172 39.1936 -98.3284 149.545 54.0235 42.5378 -236.298 GPRESSURE: 316440 -242.855 98.1657 196.784 74.116 -126.828 165.686 214.492 132.737 -188.646 PRESSAVG: 316440 -64.3543 -28.9905 206.385 -70.2609 19.899 112.712 43.3931 14.994 62.0807 GPRESSAVG: 316440 -66.094 -20.0731 213.398 -67.1654 10.9897 116.462 35.5175 10.1224 72.9399 TIMING: 316440 CPU: 1005.16, 0.00309554/step Wall: 1005.16, 0.00309554/step, 0.157838 hours remaining, 239.421875 MB of memory in use. ENERGY: 316440 4004.1929 20593.5752 14636.2956 241.1120 -202441.5607 2595.8566 123.1518 0.0000 51941.1795 -108306.1972 298.5067 -160247.3767 -107937.6892 299.1310 -208.3797 -186.1099 765735.2709 5.8751 5.9452 PRESSURE: 316480 58.5283 269.837 81.7586 180.572 -300.789 220.875 -24.3316 157.046 -295.939 GPRESSURE: 316480 67.5227 163.978 -0.597495 265.681 -205.428 210.275 -0.81215 246.027 -314.58 PRESSAVG: 316480 -21.7887 75.0475 68.4925 -0.630951 -98.5366 59.3518 -72.0039 -43.6456 -53.8027 GPRESSAVG: 316480 -18.738 63.6637 76.4122 1.54853 -97.2279 56.5201 -67.0321 -41.4915 -56.6329 TIMING: 316480 CPU: 1005.29, 0.00310865/step Wall: 1005.29, 0.00310865/step, 0.158472 hours remaining, 239.421875 MB of memory in use. ENERGY: 316480 3988.1757 20491.4255 14657.5291 255.8503 -202548.7759 2851.0376 108.3171 0.0000 52052.5228 -108143.9177 299.1466 -160196.4406 -107781.9462 298.9695 -179.3999 -150.8285 764969.7567 -58.0427 -57.5330 PRESSURE: 316520 -28.2476 66.4164 -22.145 -5.57402 91.697 71.3966 -11.3498 61.8773 -352.222 GPRESSURE: 316520 9.40728 71.7847 -83.002 -13.03 41.6798 144.376 59.589 28.1134 -252.039 PRESSAVG: 316520 -39.4355 160.986 8.9133 75.1103 92.6201 57.0899 -39.5513 32.5311 -8.34549 GPRESSAVG: 316520 -44.9219 171.263 8.83143 71.5301 91.9066 55.7902 -57.4782 28.9517 -2.58211 TIMING: 316520 CPU: 1005.41, 0.00311294/step Wall: 1005.41, 0.00311294/step, 0.158656 hours remaining, 239.679688 MB of memory in use. ENERGY: 316520 4106.8192 20508.8470 14711.8333 242.1564 -202741.9316 3028.9555 104.6027 0.0000 51848.2175 -108190.4999 297.9724 -160038.7174 -107835.0292 299.9489 -96.2574 -66.9839 764551.9422 14.9463 14.8009 PRESSURE: 316560 -130.8 65.4475 174.813 19.8266 -212.567 -12.362 257.298 7.72461 374.734 GPRESSURE: 316560 -109.188 129.649 130.818 106.108 -139.678 -28.6042 136.705 39.484 365.764 PRESSAVG: 316560 -59.6377 2.31015 54.4167 -55.2227 35.9649 -124.899 117.387 -123.535 -18.0696 GPRESSAVG: 316560 -49.3255 -5.22869 47.4848 -47.5989 36.4762 -129.164 135.35 -113.709 -29.9376 TIMING: 316560 CPU: 1005.53, 0.00309609/step Wall: 1005.53, 0.00309609/step, 0.157763 hours remaining, 239.679688 MB of memory in use. ENERGY: 316560 4011.9385 20593.8700 14635.0709 258.3351 -202853.1763 2790.2308 116.1821 0.0000 52122.0580 -108325.4909 299.5462 -160447.5489 -107954.7619 299.0670 10.4558 38.9659 765168.3109 -13.9141 -14.2623 PRESSURE: 316600 99.3939 -58.7445 -367.286 -51.1374 265.204 -335.146 -246.066 -254.179 93.165 GPRESSURE: 316600 188.658 -127.127 -350.877 -40.6574 253.099 -320.738 -149.578 -296.409 83.4513 PRESSAVG: 316600 -41.7537 129.402 17.8443 116.167 84.0493 -72.4764 121.432 -11.1507 10.7474 GPRESSAVG: 316600 -55.6968 125.135 21.7017 108.319 90.8247 -72.175 116.491 -21.1503 18.6881 TIMING: 316600 CPU: 1005.66, 0.00310013/step Wall: 1005.66, 0.00310013/step, 0.157934 hours remaining, 239.679688 MB of memory in use. ENERGY: 316600 4012.9124 20495.3490 14725.5040 264.2687 -203203.8571 3152.3597 109.9282 0.0000 52139.6700 -108303.8650 299.6474 -160443.5350 -107944.9146 299.5048 152.5875 175.0697 764836.8500 17.6810 17.9387 PRESSURE: 316640 12.5603 -80.1109 -23.9023 -96.0103 -167.747 94.644 80.881 139.203 72.9321 GPRESSURE: 316640 43.2019 -72.1309 14.5098 71.1361 -148.619 47.6034 10.595 154.795 111.269 PRESSAVG: 316640 -34.1776 99.1348 -156.211 97.4974 2.06063 -27.1436 -40.991 47.0412 -50.822 GPRESSAVG: 316640 -20.1064 110.969 -163.406 104.539 -3.72863 -25.1016 -41.7542 53.6863 -58.4406 TIMING: 316640 CPU: 1005.78, 0.00307491/step Wall: 1005.78, 0.00307491/step, 0.156616 hours remaining, 239.750000 MB of memory in use. ENERGY: 316640 3946.4069 20398.3613 14729.2663 250.6154 -202783.5658 2863.1543 112.4442 0.0000 52065.4861 -108417.8313 299.2211 -160483.3174 -108047.1219 298.9697 -27.4182 1.9505 766130.9028 -27.6463 -27.4252 PRESSURE: 316680 -259.772 54.3139 -449.155 48.7234 -185.47 199.096 -328.215 146.225 -99.0727 GPRESSURE: 316680 -228.108 167.41 -480.328 -39.3595 -137.913 173.15 -231.037 219.278 -89.6766 PRESSAVG: 316680 -29.5756 26.3035 -163.514 17.1515 0.465573 9.09035 -48.7011 4.68488 -60.4801 GPRESSAVG: 316680 -40.0427 19.4692 -152.161 8.10285 2.34824 6.56123 -55.4173 11.483 -50.7445 TIMING: 316680 CPU: 1005.91, 0.00308409/step Wall: 1005.91, 0.00308409/step, 0.157049 hours remaining, 239.750000 MB of memory in use. ENERGY: 316680 4003.9865 20396.9162 14660.9580 262.8122 -202709.2613 2842.3487 109.4210 0.0000 52053.6303 -108379.1885 299.1529 -160432.8188 -108020.8090 298.8362 -181.4382 -151.8992 765383.3455 -29.8634 -29.4797 PRESSURE: 316720 -224.925 -90.9082 -109.678 -80.3362 273.364 209.234 15.1411 73.4708 114.651 GPRESSURE: 316720 -108.392 -39.0406 -65.1225 -213.609 291.975 274.392 -162.797 118.682 79.9195 PRESSAVG: 316720 45.6672 60.5499 -190.005 57.8671 102.213 73.3127 -55.139 -20.7668 -34.9087 GPRESSAVG: 316720 57.078 66.0657 -194.653 51.2792 96.9051 72.6467 -53.3669 -27.3617 -40.3734 TIMING: 316720 CPU: 1006.03, 0.0030679/step Wall: 1006.03, 0.0030679/step, 0.15619 hours remaining, 239.750000 MB of memory in use. ENERGY: 316720 3971.4328 20529.8139 14662.6234 236.5892 -203248.5504 3350.9257 108.7967 0.0000 52089.0033 -108299.3654 299.3562 -160388.3687 -107940.2692 299.4472 54.3635 87.8340 764476.7900 37.6573 37.8699 PRESSURE: 316760 119.451 -123.86 -335.035 -140.091 319.718 173.864 -306.375 78.9314 3.74839 GPRESSURE: 316760 70.9191 -156.407 -345.502 18.1342 357.947 125.66 -252.845 43.5717 68.5854 PRESSAVG: 316760 -95.6805 61.7759 -92.9836 61.317 -2.79672 -34.8229 -9.95054 -162.573 7.33522 GPRESSAVG: 316760 -105.092 55.3884 -93.4657 71.2984 3.05716 -37.7178 -13.2474 -157.532 11.6519 TIMING: 316760 CPU: 1006.15, 0.00307766/step Wall: 1006.15, 0.00307766/step, 0.156653 hours remaining, 239.750000 MB of memory in use. ENERGY: 316760 3875.7676 20405.1730 14639.6187 244.4893 -202813.1649 3181.2020 102.4210 0.0000 52140.0965 -108224.3967 299.6499 -160364.4933 -107859.7383 299.2335 147.6394 165.8172 765455.4694 -30.3807 -30.1278 PRESSURE: 316800 71.1512 41.2223 -87.5157 0.812247 -116.506 78.6476 -119.874 19.3536 -135.482 GPRESSURE: 316800 67.4127 -62.7749 -70.4352 -76.7157 -46.8726 70.1364 14.9098 13.4556 -129.659 PRESSAVG: 316800 -31.0197 75.811 -64.8721 46.0314 92.2147 73.0486 -84.3093 -4.34638 -34.3529 GPRESSAVG: 316800 -23.4269 71.4982 -63.316 48.1922 88.3168 84.6843 -76.2934 -8.588 -37.8801 TIMING: 316800 CPU: 1006.27, 0.00309203/step Wall: 1006.27, 0.00309203/step, 0.15735 hours remaining, 239.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 316800 3985.3396 20622.7437 14640.2612 258.6996 -202973.8321 3048.9804 110.4617 0.0000 52080.7322 -108226.6136 299.3087 -160307.3458 -107857.6025 299.3084 -60.2791 -36.3728 765508.0991 8.9474 9.0033 PRESSURE: 316840 -69.07 63.7857 50.241 29.5662 -124.473 83.8919 28.5546 44.1648 -128.907 GPRESSURE: 316840 7.53379 28.0288 -80.1081 72.4072 -132.663 37.3697 27.2041 136.811 -127.288 PRESSAVG: 316840 19.7084 4.48994 -35.5248 -36.338 117.948 56.3942 -56.2983 0.103185 19.7235 GPRESSAVG: 316840 13.548 -4.32787 -44.2611 -24.884 120.816 50.7801 -57.9262 1.71132 24.1622 TIMING: 316840 CPU: 1006.4, 0.00308128/step Wall: 1006.4, 0.00308128/step, 0.156769 hours remaining, 239.750000 MB of memory in use. ENERGY: 316840 3999.2078 20535.4206 14666.0385 234.6910 -202854.6851 2908.2386 115.3284 0.0000 52130.2968 -108265.4633 299.5935 -160395.7601 -107900.7065 299.7124 -107.4832 -84.1392 764214.3507 52.4601 52.8422 PRESSURE: 316880 -200.067 -4.51323 91.1295 -11.5157 54.8965 -129.649 31.5321 -110.173 -118.908 GPRESSURE: 316880 -142.723 -192.084 9.72326 -72.3062 96.641 -111.417 -30.8693 -95.1701 -131.514 PRESSAVG: 316880 -12.872 -79.591 96.2612 -101.763 -59.5688 -12.5076 36.6386 -19.7195 -7.68687 GPRESSAVG: 316880 -11.9117 -72.9346 100.738 -112.395 -60.2763 -13.8094 41.6842 -22.7044 -8.06999 TIMING: 316880 CPU: 1006.52, 0.0030971/step Wall: 1006.52, 0.0030971/step, 0.157539 hours remaining, 239.750000 MB of memory in use. ENERGY: 316880 4014.8506 20492.4665 14645.9280 260.2817 -203035.9105 2946.5974 114.3510 0.0000 52318.8162 -108242.6190 300.6770 -160561.4352 -107883.9178 299.4146 -88.0262 -59.1987 765062.8662 -26.7092 -26.7527 PRESSURE: 316920 283.878 -97.9146 -82.9819 -96.9873 87.0699 83.3429 -92.2874 101.44 -85.1376 GPRESSURE: 316920 289.9 -57.4691 -101.741 115.446 135.368 45.3438 -112.86 127.851 -51.3915 PRESSAVG: 316920 26.1811 -36.7904 -8.28378 -34.4601 65.3313 15.8546 -42.5303 39.8127 -35.7187 GPRESSAVG: 316920 29.7599 -27.5485 -6.3053 -30.7435 62.8583 9.2827 -48.1943 44.5304 -36.1361 TIMING: 316920 CPU: 1006.65, 0.00309262/step Wall: 1006.65, 0.00309262/step, 0.157277 hours remaining, 239.750000 MB of memory in use. ENERGY: 316920 4003.3557 20541.4645 14674.2706 243.3190 -202929.1228 3020.4727 110.4853 0.0000 52012.5200 -108323.2350 298.9167 -160335.7550 -107967.0274 299.6571 95.2701 124.6255 763917.6564 18.5979 18.8274 PRESSURE: 316960 239.34 22.5184 -11.3568 19.0418 -188.557 -138.046 44.0065 -134.557 -87.9257 GPRESSURE: 316960 276.786 72.8862 -28.392 22.9438 -161.013 -51.7609 7.41762 -72.0259 -78.0359 PRESSAVG: 316960 60.8447 74.8048 -8.2545 70.2055 -201.981 21.1291 16.7796 31.5092 9.59917 GPRESSAVG: 316960 54.5497 73.3215 -12.5299 57.2278 -193.382 23.0579 11.4449 30.1288 5.12116 TIMING: 316960 CPU: 1006.77, 0.00309479/step Wall: 1006.77, 0.00309479/step, 0.157353 hours remaining, 239.750000 MB of memory in use. ENERGY: 316960 4024.0849 20710.7407 14658.5720 256.8614 -202925.1131 2999.9099 117.0372 0.0000 51769.4571 -108388.4498 297.5198 -160157.9070 -108028.9373 299.5966 -12.3808 12.5791 764663.7984 -43.8457 -44.5705 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 -79.1923 -3.15766 -42.9835 -2.30348 164.17 121.454 19.8972 89.5743 165.002 GPRESSURE: 317000 80.7 4.10336 -139.666 17.1386 120.397 30.873 -4.55954 70.559 130.05 PRESSAVG: 317000 -1.96403 41.4487 -44.7736 40.4074 -20.7149 38.1222 11.4181 24.0502 92.7932 GPRESSAVG: 317000 5.02803 41.4728 -50.2125 47.5081 -29.4171 42.5561 22.0196 17.137 95.1795 TIMING: 317000 CPU: 1006.94, 0.00432932/step Wall: 1006.94, 0.00432932/step, 0.220074 hours remaining, 239.875000 MB of memory in use. ENERGY: 317000 3984.1223 20483.5901 14579.1072 239.2123 -202753.6535 2903.0994 118.4470 0.0000 51968.0000 -108478.0751 298.6608 -160446.0751 -108106.2475 299.4674 83.3265 110.3821 764314.2390 23.3714 23.5968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 317000 PRESSURE: 317040 -69.3645 101.384 -130.309 69.9613 13.8252 98.4228 -73.4602 59.6322 283.966 GPRESSURE: 317040 3.61706 105.535 -170.756 75.44 127.078 133.194 -197.41 -75.514 186.245 PRESSAVG: 317040 -43.2581 -12.582 -74.2755 -33.1205 90.8188 -14.2809 -3.60688 -50.0675 -107.409 GPRESSAVG: 317040 -43.6885 -9.32489 -75.5023 -24.3913 94.609 -6.83059 -1.138 -56.334 -109.204 TIMING: 317040 CPU: 1007.07, 0.00315396/step Wall: 1007.07, 0.00315396/step, 0.160291 hours remaining, 239.875000 MB of memory in use. ENERGY: 317040 3969.7071 20741.8723 14637.2343 230.5758 -202945.9128 2830.8597 108.8565 0.0000 51888.2285 -108538.5786 298.2024 -160426.8071 -108180.6614 299.7319 76.1423 105.6467 763864.1897 -19.9494 -19.4278 PRESSURE: 317080 -272.638 -174.526 -115.01 -218.247 -40.6178 -56.1962 -85.5133 -65.7707 104.104 GPRESSURE: 317080 -235.248 -4.17226 -91.6438 -97.0367 -52.8691 -42.0457 -36.0243 -96.4674 176.42 PRESSAVG: 317080 8.16475 49.3687 -108.9 15.2391 -84.7111 -36.4019 -60.8097 -65.9662 48.071 GPRESSAVG: 317080 7.67827 48.2491 -93.9407 4.52324 -86.1125 -44.047 -70.4037 -43.8554 48.0702 TIMING: 317080 CPU: 1007.19, 0.00312452/step Wall: 1007.19, 0.00312452/step, 0.158761 hours remaining, 239.875000 MB of memory in use. ENERGY: 317080 4064.5538 20438.8588 14639.6713 253.0515 -202521.2240 2606.9092 111.1749 0.0000 51869.4890 -108537.5155 298.0947 -160407.0045 -108181.2375 299.2066 -69.7174 -37.2325 763392.5405 -9.4918 -10.1213 PRESSURE: 317120 14.803 -136.976 11.3383 -171 -238.163 -406.615 -10.2814 -428.239 184.719 GPRESSURE: 317120 93.0938 -100.603 -47.3417 -233.571 -159.592 -315.111 8.0258 -364.42 97.2765 PRESSAVG: 317120 -9.80544 -57.6109 41.8994 -111.223 71.5476 37.5124 45.5453 29.0763 -2.73939 GPRESSAVG: 317120 -13.7833 -57.1444 34.9312 -105.433 72.3452 44.2609 54.927 19.8101 2.01756 TIMING: 317120 CPU: 1007.32, 0.00308528/step Wall: 1007.32, 0.00308528/step, 0.156732 hours remaining, 239.875000 MB of memory in use. ENERGY: 317120 4008.0413 20586.0827 14651.4494 244.3001 -202984.3642 2941.9523 109.9018 0.0000 51921.9806 -108520.6561 298.3963 -160442.6367 -108159.2331 299.0583 -12.8806 10.2596 764096.0029 19.6676 20.1932 PRESSURE: 317160 -137.654 -105.321 -46.0039 -106.286 -80.5114 -62.211 -41.1336 -93.7865 -332.041 GPRESSURE: 317160 -116.458 -101.763 -1.38093 -69.5505 0.146026 -54.0087 -24.3 -258.122 -349.472 PRESSAVG: 317160 -11.216 27.8203 -67.2678 13.6792 153.013 -80.7835 -83.9322 -111.353 22.9153 GPRESSAVG: 317160 -6.43743 17.3988 -67.0871 14.5072 153.625 -78.0945 -80.5898 -123.261 17.2071 TIMING: 317160 CPU: 1007.44, 0.00307027/step Wall: 1007.44, 0.00307027/step, 0.155935 hours remaining, 239.875000 MB of memory in use. ENERGY: 317160 4065.9475 20501.4510 14661.4814 257.0213 -202873.0895 2796.8074 107.1020 0.0000 51855.0964 -108628.1826 298.0120 -160483.2790 -108266.0114 298.4653 -183.4022 -155.2613 763898.0705 54.9040 54.7982 PRESSURE: 317200 -407.13 -174.618 149.187 -169.978 -442.289 -110.663 154.117 -160.978 -53.3266 GPRESSURE: 317200 -299.164 -35.7396 116.699 -289.386 -460.694 -58.7512 -33.222 -43.04 -52.4087 PRESSAVG: 317200 -32.9748 -154.651 -33.5518 -151.204 -66.1335 -58.3499 -27.2065 -101.745 -0.474353 GPRESSAVG: 317200 -34.3602 -149.713 -31.8442 -149.315 -65.3734 -61.0729 -33.4657 -92.2035 1.50683 TIMING: 317200 CPU: 1007.56, 0.00310436/step Wall: 1007.56, 0.00310436/step, 0.157632 hours remaining, 239.875000 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: 317200 4079.9314 20347.7491 14649.4970 239.0053 -202961.4484 2597.9090 108.6367 0.0000 52239.7768 -108698.9429 300.2227 -160938.7198 -108331.3021 298.4338 -300.9151 -270.7558 764347.2655 -33.1942 -32.7423 PRESSURE: 317240 18.0695 200.215 -377.725 191.062 -298.519 -6.52469 -376.89 -16.3717 367.147 GPRESSURE: 317240 41.5987 233.616 -377.956 115.594 -277.255 -31.3071 -231.903 -123.816 401.695 PRESSAVG: 317240 -44.8271 -16.4802 -91.8465 -17.4291 65.5212 28.0085 -96.3806 5.80688 31.9745 GPRESSAVG: 317240 -49.0285 -15.9775 -90.6862 -27.6129 64.1509 30.7138 -99.8452 -0.00468685 35.267 TIMING: 317240 CPU: 1007.69, 0.00308739/step Wall: 1007.69, 0.00308739/step, 0.156737 hours remaining, 239.875000 MB of memory in use. ENERGY: 317240 3974.5508 20427.1145 14597.0438 234.8891 -203280.2385 2976.8239 124.1382 0.0000 52208.4013 -108737.2768 300.0424 -160945.6781 -108374.2183 299.1988 28.8994 55.3461 763480.8874 17.5562 16.7965 PRESSURE: 317280 -221.253 6.8781 243.855 10.0929 -574.441 -37.7264 275.308 -81.5287 -380.877 GPRESSURE: 317280 -166.178 47.9168 270.989 -6.96223 -549.533 -44.4188 228.147 -60.7176 -379.373 PRESSAVG: 317280 119.101 77.8061 5.58271 76.8537 -122.697 -17.8753 22.1129 -35.3389 15.669 GPRESSAVG: 317280 124.19 78.4351 -6.00916 80.0958 -121.607 -24.5763 21.6669 -31.9304 10.1591 TIMING: 317280 CPU: 1007.81, 0.0030885/step Wall: 1007.81, 0.0030885/step, 0.156758 hours remaining, 239.875000 MB of memory in use. ENERGY: 317280 3996.5927 20670.4445 14653.2409 240.9463 -203221.9037 2754.6827 118.2762 0.0000 52124.6615 -108663.0590 299.5611 -160787.7204 -108292.1195 299.5420 -392.1900 -365.0278 763310.3306 4.0241 4.2473 PRESSURE: 317320 686.477 135.745 -109.877 151.875 60.5189 33.1203 -124.343 -88.1734 357.481 GPRESSURE: 317320 694.552 50.6118 -75.704 120.656 198.147 90.1617 -144.099 -113.288 293.294 PRESSAVG: 317320 -21.7432 62.5215 -78.3362 70.4798 -50.9759 18.2899 -60.8282 -85.8728 -50.6085 GPRESSAVG: 317320 -22.0155 53.1711 -75.2593 80.6514 -54.9308 10.5363 -58.759 -78.1686 -45.2456 TIMING: 317320 CPU: 1007.94, 0.0031007/step Wall: 1007.94, 0.0031007/step, 0.157343 hours remaining, 239.875000 MB of memory in use. ENERGY: 317320 4041.5020 20431.6655 14683.3096 263.9794 -203154.5808 2937.2714 116.2326 0.0000 52109.7974 -108570.8229 299.4757 -160680.6202 -108204.8282 298.9977 368.1591 395.3309 763025.0665 -41.1092 -40.7306 PRESSURE: 317360 -88.475 -325.355 -56.9774 -278.522 -90.3848 211.893 -92.8518 186.972 -51.9271 GPRESSURE: 317360 -25.7508 -146.309 -94.8497 -166.408 -87.1558 248.794 -77.0682 168.955 -17.3798 PRESSAVG: 317360 -9.47898 63.9079 117.803 93.8942 -73.5315 48.0697 83.0741 -24.8142 -3.04763 GPRESSAVG: 317360 -18.9379 74.6183 120.175 89.8816 -69.5241 64.4724 85.8907 -41.547 0.704779 TIMING: 317360 CPU: 1008.06, 0.00307258/step Wall: 1008.06, 0.00307258/step, 0.155882 hours remaining, 239.875000 MB of memory in use. ENERGY: 317360 4021.0884 20553.3422 14652.1165 254.5863 -203331.3176 3043.0708 117.8746 0.0000 51920.6291 -108768.6096 298.3886 -160689.2388 -108404.1859 299.0784 -76.9290 -43.4288 762423.1502 -28.6860 -29.2524 PRESSURE: 317400 -507.119 60.0459 -215.615 68.6295 -367.25 -2.9229 -185.007 30.6073 -111.519 GPRESSURE: 317400 -486.721 34.9294 -154.08 12.0636 -248.461 49.0358 -56.6645 -92.4369 -173.559 PRESSAVG: 317400 137.8 -62.302 1.40806 -25.8613 -94.0385 26.7207 2.19008 35.7633 -40.5494 GPRESSAVG: 317400 142.26 -67.5159 11.2571 -25.9268 -88.5795 20.9213 6.87528 39.6829 -52.7348 TIMING: 317400 CPU: 1008.18, 0.00308185/step Wall: 1008.18, 0.00308185/step, 0.156318 hours remaining, 239.875000 MB of memory in use. ENERGY: 317400 4057.7919 20528.6076 14671.3232 255.4701 -203214.3734 2841.1068 127.7869 0.0000 52031.3854 -108700.9015 299.0251 -160732.2869 -108340.5483 299.1342 -328.6295 -302.9138 763368.6372 1.0709 0.3153 PRESSURE: 317440 6.74606 -89.7028 -193.126 -118.195 -73.0824 -197.919 -172.074 -138.003 -75.1489 GPRESSURE: 317440 -38.3819 -95.4571 -212.665 -36.1015 -33.5137 -265.446 -123.698 -133.467 -6.66935 PRESSAVG: 317440 14.7535 -50.156 -30.7753 -68.6442 75.021 -113.566 5.91435 -61.0443 28.2932 GPRESSAVG: 317440 13.7878 -36.6408 -31.693 -74.2573 69.3946 -116.08 -5.68193 -43.9297 35.2303 TIMING: 317440 CPU: 1008.31, 0.0030933/step Wall: 1008.31, 0.0030933/step, 0.156865 hours remaining, 239.875000 MB of memory in use. ENERGY: 317440 3971.0493 20531.2300 14613.7825 247.7996 -203179.0220 2828.9393 123.9976 0.0000 52105.2801 -108756.9435 299.4498 -160862.2235 -108393.3935 299.5419 -47.1618 -26.1883 762624.0990 39.3559 39.4709 PRESSURE: 317480 -109.234 -101.02 -68.22 -115.976 -142.203 -166.874 -19.9999 -120.197 685.467 GPRESSURE: 317480 -40.3237 -54.0981 -8.66219 -176.642 -111.502 -116.304 -24.043 -90.6209 643.845 PRESSAVG: 317480 79.8271 21.8128 -71.1443 -3.57276 -129.974 -116.129 -48.5772 -55.5332 -70.1887 GPRESSAVG: 317480 81.8755 14.3662 -70.1867 -16.877 -130.247 -116.974 -40.0194 -62.9304 -72.8773 TIMING: 317480 CPU: 1008.43, 0.00310296/step Wall: 1008.43, 0.00310296/step, 0.15732 hours remaining, 239.875000 MB of memory in use. ENERGY: 317480 3915.5767 20483.3171 14637.7089 263.5121 -203286.2359 2706.9784 117.0426 0.0000 52408.2498 -108753.8504 301.1909 -161162.1002 -108379.5821 299.6203 144.6769 164.0065 763874.1843 -40.1119 -40.4164 PRESSURE: 317520 5.41986 -138.409 -129.021 -120.771 -151.487 -5.48801 -105.489 -46.842 54.8648 GPRESSURE: 317520 -26.8772 14.3987 -163.46 -91.2345 -59.1524 -124.981 -24.0107 -11.6205 80.0206 PRESSAVG: 317520 115.496 -10.6422 -68.9592 -11.3445 -82.4784 -5.555 -27.0356 10.4739 -40.0325 GPRESSAVG: 317520 112.669 -7.94759 -82.5018 -1.27328 -81.9436 -5.31407 -23.5497 7.35005 -36.8064 TIMING: 317520 CPU: 1008.55, 0.00307028/step Wall: 1008.55, 0.00307028/step, 0.155629 hours remaining, 239.875000 MB of memory in use. ENERGY: 317520 4005.1923 20479.8153 14638.2987 252.4991 -203082.8321 3020.8317 112.5780 0.0000 51924.4149 -108649.2022 298.4103 -160573.6170 -108300.8567 299.3350 -30.4008 -2.0030 766485.2305 -2.3383 -2.0270 PRESSURE: 317560 -290.29 -99.6305 21.8315 -76.5539 253.023 145.533 65.4987 69.5135 -49.0095 GPRESSURE: 317560 -242.454 -135.04 76.4478 -54.5226 308.754 189.214 161.654 9.8588 -88.2538 PRESSAVG: 317560 -88.8677 -45.7999 -45.6091 -27.8045 22.2 43.3177 -3.15734 -26.2083 69.2524 GPRESSAVG: 317560 -87.3837 -43.2559 -43.6527 -31.0926 25.7497 49.7258 -10.0113 -31.048 63.9706 TIMING: 317560 CPU: 1008.68, 0.00309027/step Wall: 1008.68, 0.00309027/step, 0.156608 hours remaining, 239.875000 MB of memory in use. ENERGY: 317560 4058.5581 20572.0655 14610.2285 251.0635 -203471.1437 3239.2750 111.9904 0.0000 51934.3058 -108693.6568 298.4672 -160627.9627 -108334.3678 298.6398 -28.7588 -7.3182 765818.6992 0.8616 0.7789 PRESSURE: 317600 -11.2486 -229.984 -209.948 -193.967 110.03 -131.154 -172.873 -157.07 60.3602 GPRESSURE: 317600 56.6081 -156.561 -300.672 -196.032 78.2012 -66.0664 -180.078 -235.198 117.103 PRESSAVG: 317600 45.9029 -142.46 -17.034 -106.42 25.1346 89.8503 21.2833 24.9214 19.727 GPRESSAVG: 317600 45.818 -143.862 -20.2078 -106.179 15.9525 76.5293 29.5874 42.6162 28.1174 TIMING: 317600 CPU: 1008.8, 0.0031155/step Wall: 1008.8, 0.0031155/step, 0.157852 hours remaining, 239.875000 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: 317600 3977.3216 20517.8528 14690.3082 236.8503 -203621.0795 3296.8901 112.9571 0.0000 52131.2712 -108657.6283 299.5991 -160788.8996 -108302.6554 299.1502 53.0470 83.9709 764512.8735 30.2549 29.9627 PRESSURE: 317640 -4.44952 -3.96668 20.1181 -30.9998 110.945 29.824 54.5969 -5.03212 -121.016 GPRESSURE: 317640 77.2547 -114.216 8.15443 -130.714 116.595 14.8931 58.2361 -9.80987 -133.537 PRESSAVG: 317640 -35.2494 0.590537 -113.349 8.2915 -61.8193 170.235 -76.1901 143.045 75.2322 GPRESSAVG: 317640 -37.9587 -2.3882 -106.067 3.72471 -52.7636 170.381 -86.5487 128.237 69.3113 TIMING: 317640 CPU: 1008.92, 0.00311113/step Wall: 1008.92, 0.00311113/step, 0.157596 hours remaining, 239.875000 MB of memory in use. ENERGY: 317640 3979.5860 20518.0458 14688.2270 254.4308 -203029.3909 2999.4671 119.0702 0.0000 51813.8141 -108656.7501 297.7747 -160470.5642 -108297.9829 298.8106 -4.8401 20.1043 765011.1586 -7.2789 -7.1370 PRESSURE: 317680 -113.729 -37.3782 153.048 -37.8709 -176.45 315.417 105.526 246.126 20.3737 GPRESSURE: 317680 -77.6087 -11.5671 44.2331 30.8879 -69.8618 282.428 146.033 208.599 -43.8397 PRESSAVG: 317680 71.4659 39.3509 49.0139 19.5557 -85.3815 54.9437 43.4136 -0.700599 -77.2785 GPRESSAVG: 317680 67.8158 36.679 45.6428 37.6836 -88.3633 59.9747 40.4162 6.17441 -71.191 TIMING: 317680 CPU: 1009.05, 0.00310289/step Wall: 1009.05, 0.00310289/step, 0.157144 hours remaining, 239.945312 MB of memory in use. ENERGY: 317680 3962.1041 20439.0026 14709.5754 235.2794 -203264.4303 2895.1522 114.7041 0.0000 52356.0276 -108552.5848 300.8908 -160908.6124 -108179.5370 299.0022 -89.9351 -63.7701 765413.2316 -30.3980 -30.5795 PRESSURE: 317720 -23.1298 264.039 -107.783 309.11 -42.9247 16.5435 -193.756 -31.6324 -301.848 GPRESSURE: 317720 28.2466 245.242 -140.402 172.179 33.4083 109.046 -93.0333 3.86143 -349.065 PRESSAVG: 317720 51.9439 28.2075 62.9536 54.738 32.5466 91.6175 -14.0932 35.8059 18.545 GPRESSAVG: 317720 57.1834 28.9483 66.7987 43.289 30.9689 94.8848 -10.9893 29.7282 14.0081 TIMING: 317720 CPU: 1009.17, 0.00308847/step Wall: 1009.17, 0.00308847/step, 0.15638 hours remaining, 239.945312 MB of memory in use. ENERGY: 317720 3948.2254 20418.2456 14632.2388 254.8181 -203371.7688 3258.5123 111.0915 0.0000 52127.1151 -108621.5222 299.5752 -160748.6372 -108253.7440 299.3695 -122.6341 -95.8033 764754.2659 34.3452 34.0535 PRESSURE: 317760 2.15128 -248.421 -98.097 -159.022 -39.4615 -145.836 -219.345 -205.661 14.767 GPRESSURE: 317760 -69.8976 -84.4543 -154.886 -120.457 11.0249 -216.845 -107.315 -278.809 111.708 PRESSAVG: 317760 80.0639 -51.348 -8.07863 11.2974 -156.742 -27.1115 -97.5437 -85.3552 9.87907 GPRESSAVG: 317760 75.9909 -43.8977 -8.0989 8.44557 -159.352 -34.9145 -98.7947 -72.6378 16.361 TIMING: 317760 CPU: 1009.3, 0.00307694/step Wall: 1009.3, 0.00307694/step, 0.155762 hours remaining, 239.945312 MB of memory in use. ENERGY: 317760 4062.1934 20544.8596 14687.8763 251.4373 -203320.9627 3069.3122 119.1160 0.0000 51884.0913 -108702.0767 298.1786 -160586.1680 -108343.8089 298.7169 -7.5144 17.6117 765257.4234 -22.2664 -22.3335 PRESSURE: 317800 -31.8949 97.9419 172.579 192.246 5.09605 -10.0746 29.0639 -19.4763 264.394 GPRESSURE: 317800 76.9845 73.1174 172.71 139.969 -42.6477 15.7163 -45.1841 -103.032 278.503 PRESSAVG: 317800 86.6639 -45.2138 38.8333 51.0359 -32.5956 28.8337 -106.189 -6.12277 43.263 GPRESSAVG: 317800 92.5435 -50.482 37.0859 58.3027 -31.3062 29.2039 -110.176 -12.3195 36.7956 TIMING: 317800 CPU: 1009.42, 0.00308088/step Wall: 1009.42, 0.00308088/step, 0.155927 hours remaining, 239.945312 MB of memory in use. ENERGY: 317800 4025.3661 20616.8163 14669.5628 238.4279 -203913.5849 3266.6903 116.6036 0.0000 52232.7429 -108747.3750 300.1823 -160980.1179 -108385.7785 299.5585 79.1984 104.2799 763812.8176 32.4438 32.6776 PRESSURE: 317840 370.626 -141.126 140.226 -75.7713 101.043 148.606 -11.7288 185.064 109.216 GPRESSURE: 317840 370.438 -111.505 150.009 -68.8797 132.121 56.6964 27.2186 40.4897 135.95 PRESSAVG: 317840 210.341 7.40558 40.2711 85.3409 -103.471 -102.736 -109.46 -89.2327 -5.46207 GPRESSAVG: 317840 209.757 1.25416 39.7612 90.2609 -104.558 -93.294 -101.614 -102.024 -6.26021 TIMING: 317840 CPU: 1009.54, 0.00309475/step Wall: 1009.54, 0.00309474/step, 0.156594 hours remaining, 239.945312 MB of memory in use. ENERGY: 317840 3927.8335 20546.6883 14610.6723 257.8262 -203314.0841 3007.4899 123.3866 0.0000 52030.2802 -108809.9070 299.0187 -160840.1873 -108434.9277 299.3640 193.6285 212.8365 765177.9284 33.8026 32.9796 PRESSURE: 317880 -216.643 343.055 -107.484 373.691 -242.996 -36.536 -210.243 64.9037 -257.231 GPRESSURE: 317880 -237.864 329.127 -89.6214 290.486 -181.025 -48.3421 -226.214 40.0721 -211.751 PRESSAVG: 317880 79.9588 21.0547 42.6916 70.3774 -131.077 -7.83139 -89.3041 58.748 14.9566 GPRESSAVG: 317880 79.1038 25.471 45.1078 63.2929 -130.899 -15.3625 -98.524 68.0526 17.5104 TIMING: 317880 CPU: 1009.67, 0.00311415/step Wall: 1009.67, 0.00311415/step, 0.157542 hours remaining, 239.945312 MB of memory in use. ENERGY: 317880 3998.7482 20646.6758 14696.9983 250.2916 -203376.4519 3077.6215 113.3116 0.0000 51920.3753 -108672.4296 298.3871 -160592.8049 -108314.4114 298.8877 -238.9566 -210.2135 763921.5741 -12.0538 -11.4283 PRESSURE: 317920 274.285 -147.907 55.4135 -153.447 -141.572 -314.049 -0.200273 -238.1 272.043 GPRESSURE: 317920 325.853 -158.785 96.9808 -92.1611 -112.776 -324.247 -57.4194 -131.114 262.155 PRESSAVG: 317920 78.7751 34.3432 -10.8429 44.8106 -35.0987 -128.266 -81.9362 -37.6379 6.74292 GPRESSAVG: 317920 74.1523 33.5494 -16.8718 60.1791 -29.8187 -125.919 -66.7868 -33.6303 4.61515 TIMING: 317920 CPU: 1009.79, 0.00310255/step Wall: 1009.79, 0.00310255/step, 0.15692 hours remaining, 239.945312 MB of memory in use. ENERGY: 317920 3960.4773 20586.7225 14701.6661 261.9840 -203596.3731 3209.7738 115.7795 0.0000 52074.2306 -108685.7394 299.2713 -160759.9699 -108322.6613 299.1643 134.9184 158.4104 762473.7693 16.8064 16.3163 PRESSURE: 317960 2.76894 -150.752 -468.523 -212.768 -172.434 4.91756 -450.95 9.36847 328.68 GPRESSURE: 317960 56.1931 -162.838 -403.318 -234.983 -65.7154 -75.919 -447.535 -45.1771 243.248 PRESSAVG: 317960 37.4954 -19.1788 -15.3001 -48.1995 -36.4217 -15.054 -45.1454 25.1047 35.4613 GPRESSAVG: 317960 44.4446 -20.5129 -13.6175 -63.6331 -41.4484 -11.1725 -49.1719 11.678 34.9251 TIMING: 317960 CPU: 1009.91, 0.00309264/step Wall: 1009.91, 0.00309264/step, 0.156385 hours remaining, 239.945312 MB of memory in use. ENERGY: 317960 4029.6532 20459.4173 14690.4131 239.0585 -203565.8224 3077.2497 122.7343 0.0000 52247.2791 -108700.0173 300.2658 -160947.2964 -108344.4468 299.4681 53.0050 77.9085 763396.6990 12.1783 12.6404 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 315.955 49.8175 102.586 -16.8127 -164.949 -287.893 213.806 -272.526 57.0005 GPRESSURE: 318000 282.461 3.45425 69.0885 -17.1259 -136.608 -277.616 294.379 -166.676 123.268 PRESSAVG: 318000 29.7921 -13.4302 -122.902 -83.1838 -79.2036 -78.0225 -47.7001 -80.7927 -81.9669 GPRESSAVG: 318000 18.1774 -15.4503 -121.328 -76.9006 -68.5459 -89.2225 -47.1329 -58.2666 -82.2257 TIMING: 318000 CPU: 1010.12, 0.00502491/step Wall: 1010.12, 0.00502491/step, 0.254037 hours remaining, 239.945312 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: 318000 3991.6611 20638.8583 14648.9310 250.7539 -203254.8957 2852.7913 121.4451 0.0000 52004.6917 -108745.7633 298.8717 -160750.4550 -108369.9920 298.7424 69.3355 89.7070 763043.7656 -43.7928 -44.1981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 318000 PRESSURE: 318040 -46.3668 147.883 -98.0525 92.0931 -18.5925 -161.027 -9.8423 -162.651 -387.008 GPRESSURE: 318040 3.39623 137.061 -83.7765 83.4348 47.0179 -157.316 -16.3175 -159.314 -413.62 PRESSAVG: 318040 101.155 81.7439 -52.9983 16.4832 -181.632 -109.729 52.9994 -94.3601 -7.98494 GPRESSAVG: 318040 110.545 89.7037 -45.3196 12.2496 -193.631 -122.193 38.7195 -88.7624 -5.75379 TIMING: 318040 CPU: 1010.26, 0.00358592/step Wall: 1010.26, 0.00358592/step, 0.181248 hours remaining, 239.945312 MB of memory in use. ENERGY: 318040 4016.0086 20442.3019 14662.3585 264.3475 -203095.9244 2776.7683 111.7588 0.0000 52047.5386 -108774.8422 299.1179 -160822.3808 -108415.5250 299.0028 -150.6557 -121.0687 762097.2505 -29.4875 -29.6133 PRESSURE: 318080 -353.582 0.778433 -99.8903 -34.9852 -563.177 283.782 -105.234 136.509 -266.384 GPRESSURE: 318080 -318.246 1.24486 -89.2765 4.15938 -536.237 290.81 -72.5411 105.693 -230.642 PRESSAVG: 318080 -106.223 77.9834 6.24088 41.3145 99.8791 -59.3475 44.4048 -136.29 -35.2888 GPRESSAVG: 318080 -107.915 75.5214 -4.87689 46.8035 105.067 -45.0609 58.991 -151.73 -39.1282 TIMING: 318080 CPU: 1010.38, 0.00311036/step Wall: 1010.38, 0.00311036/step, 0.157177 hours remaining, 239.945312 MB of memory in use. ENERGY: 318080 3971.9389 20503.0244 14754.2509 245.9095 -202857.0054 2498.1750 123.6817 0.0000 52018.3458 -108741.6792 298.9501 -160760.0250 -108371.2151 299.0080 -394.3810 -361.7083 764233.9907 -13.8776 -13.9922 PRESSURE: 318120 -372.412 79.2392 -69.359 52.906 120.531 0.750179 -94.704 -134.906 461.678 GPRESSURE: 318120 -262.14 74.0346 -60.8727 30.8585 166.733 -33.4077 6.78722 -141.004 366.797 PRESSAVG: 318120 76.8964 -53.3479 45.0314 -79.854 107.852 54.121 26.0231 -90.1475 34.7936 GPRESSAVG: 318120 86.0603 -63.6091 47.1313 -85.6011 101.022 56.8348 24.5993 -87.3381 31.695 TIMING: 318120 CPU: 1010.51, 0.00310462/step Wall: 1010.51, 0.00310462/step, 0.156852 hours remaining, 239.945312 MB of memory in use. ENERGY: 318120 4070.5377 20491.2623 14713.7418 241.0175 -203673.5075 3154.3404 124.4726 0.0000 52050.7657 -108827.3695 299.1365 -160878.1352 -108458.3782 299.3087 69.9325 90.4633 762151.2999 73.1807 72.9257 PRESSURE: 318160 153.86 -4.0235 203.495 -21.0655 -24.7663 58.4773 238.442 -18.7054 -178.019 GPRESSURE: 318160 82.359 72.4945 208.26 -106.872 85.6393 37.3824 155.247 20.4417 -126.87 PRESSAVG: 318160 -10.2587 32.0242 77.4703 2.87659 3.12234 -15.8853 67.4433 -125.434 -15.3402 GPRESSAVG: 318160 -24.2031 42.7926 81.7362 5.85724 8.95129 -11.5416 57.3121 -129.752 -7.25052 TIMING: 318160 CPU: 1010.63, 0.0030725/step Wall: 1010.63, 0.0030725/step, 0.155195 hours remaining, 239.945312 MB of memory in use. ENERGY: 318160 4013.0947 20621.8728 14718.1244 233.3819 -203912.6443 3069.7692 119.7773 0.0000 52251.9671 -108884.6568 300.2928 -161136.6239 -108521.6444 298.8574 -16.3085 13.7095 762884.2985 -7.4922 -7.5008 PRESSURE: 318200 -244.369 84.6943 -116.52 106.757 -206.374 51.1802 -23.933 83.792 -105.566 GPRESSURE: 318200 -79.173 44.2882 -211.482 31.3291 -241.281 16.9826 -47.5559 -94.752 -169.002 PRESSAVG: 318200 43.5044 -60.5346 -178.801 -57.12 -132.131 -49.0488 -103.449 -70.2911 -38.099 GPRESSAVG: 318200 51.0001 -63.8806 -186.237 -65.3761 -133.406 -54.0849 -85.8874 -71.2341 -44.7861 TIMING: 318200 CPU: 1010.75, 0.00307743/step Wall: 1010.75, 0.00307743/step, 0.15541 hours remaining, 239.945312 MB of memory in use. ENERGY: 318200 3962.3344 20351.2426 14761.1597 246.7244 -203775.4512 3175.6252 119.9891 0.0000 52223.3290 -108935.0469 300.1282 -161158.3760 -108566.5953 299.3037 -185.4363 -163.1521 762761.6102 -42.2419 -42.3974 PRESSURE: 318240 -111.088 58.4824 307.85 76.734 -613.496 174.49 400.381 267.618 -247.801 GPRESSURE: 318240 -99.5294 157.893 357.344 87.4855 -463.43 160.112 297.771 323.714 -323.732 PRESSAVG: 318240 37.0663 -50.1981 -50.7 -29.0875 1.35045 45.6945 40.6104 109.94 -33.4324 GPRESSAVG: 318240 36.7685 -50.4227 -50.1991 -22.7244 -0.165956 46.1803 39.935 108.616 -31.0916 TIMING: 318240 CPU: 1010.88, 0.00310316/step Wall: 1010.88, 0.00310316/step, 0.156675 hours remaining, 239.945312 MB of memory in use. ENERGY: 318240 4011.0402 20430.7374 14697.9219 245.3334 -203613.0393 2889.1913 120.3245 0.0000 52270.3040 -108948.1866 300.3982 -161218.4906 -108581.0451 299.3557 -324.1285 -295.5637 763695.4188 1.6614 1.8370 PRESSURE: 318280 -14.1938 -30.8219 9.36862 23.8081 -237.443 4.17679 100.76 81.079 252.663 GPRESSURE: 318280 44.3011 -122.689 46.875 4.28766 -170.756 -2.64062 93.9281 80.1616 184.702 PRESSAVG: 318280 52.6328 -32.0852 27.0419 -5.84974 -78.6488 -32.6775 119.337 64.4326 -8.72444 GPRESSAVG: 318280 51.9191 -17.6829 27.5914 -7.43944 -77.8416 -35.8827 116.897 67.9679 -8.14863 TIMING: 318280 CPU: 1011, 0.0030885/step Wall: 1011, 0.0030885/step, 0.155901 hours remaining, 239.945312 MB of memory in use. ENERGY: 318280 3992.5167 20569.0887 14630.4096 257.1108 -203430.2052 2808.7133 118.6162 0.0000 52119.2772 -108934.4727 299.5302 -161053.7498 -108569.5682 299.2686 0.3421 19.4155 763007.9850 -11.5802 -11.3570 PRESSURE: 318320 -166.801 -180.914 82.4738 -141.671 -172.079 -178.648 153.607 -186.926 81.1901 GPRESSURE: 318320 -80.5991 -116.761 110.854 -45.4179 -175.037 -125.578 209.01 -250.234 85.7818 PRESSAVG: 318320 -0.070396 -5.27302 105.456 49.2122 -14.1852 -114.107 182.614 -79.5758 31.7619 GPRESSAVG: 318320 2.50024 -18.8575 105.158 41.2166 -15.2656 -110.024 177.919 -84.6127 29.4467 TIMING: 318320 CPU: 1011.13, 0.00308753/step Wall: 1011.13, 0.00308753/step, 0.155817 hours remaining, 239.945312 MB of memory in use. ENERGY: 318320 3941.7426 20532.3953 14621.1058 238.5115 -203493.3326 2970.7841 120.1893 0.0000 52109.2547 -108959.3493 299.4726 -161068.6040 -108585.7461 298.6652 -85.8968 -56.6182 763037.8279 5.8354 5.5604 PRESSURE: 318360 183.131 17.0009 -131.97 24.2751 -282.076 292.053 -91.8508 171.096 -36.7326 GPRESSURE: 318360 227.955 -37.7936 -182.6 40.6007 -271.88 356.262 -15.081 137.537 -9.5018 PRESSAVG: 318360 65.5884 -44.3544 -63.4254 -15.6652 -54.4412 -0.601566 5.37613 -71.6606 67.0042 GPRESSAVG: 318360 57.1049 -46.4056 -52.7046 4.48698 -45.4644 -0.372939 -0.833382 -69.9783 67.4056 TIMING: 318360 CPU: 1011.25, 0.00309057/step Wall: 1011.25, 0.00309057/step, 0.155936 hours remaining, 239.945312 MB of memory in use. ENERGY: 318360 4019.7283 20524.7165 14647.7615 255.4333 -203525.8489 3032.0484 119.7624 0.0000 52120.1192 -108806.2794 299.5350 -160926.3986 -108444.4635 299.2322 -45.2257 -17.8092 763325.8249 26.0504 26.3487 PRESSURE: 318400 -56.8679 220.6 60.8277 183.529 -43.1108 -96.7083 15.0559 -219.698 37.194 GPRESSURE: 318400 22.0486 321.545 46.9753 202.387 -12.9951 11.7845 18.9257 -181.744 15.2602 PRESSAVG: 318400 -47.7592 -17.7979 77.3553 -36.4258 -8.67871 86.6535 70.7627 -37.2486 -76.9784 GPRESSAVG: 318400 -39.7414 -24.6614 67.2634 -47.2797 -24.2743 85.4289 73.3121 -29.5779 -71.0828 TIMING: 318400 CPU: 1011.37, 0.00311726/step Wall: 1011.37, 0.00311726/step, 0.157249 hours remaining, 239.945312 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: 318400 4031.1483 20543.7661 14665.2744 244.8569 -203426.8340 3077.7295 119.5760 0.0000 52024.2665 -108720.2162 298.9842 -160744.4827 -108352.5558 299.1851 -20.9282 8.1046 764382.9979 -44.4721 -45.0328 PRESSURE: 318440 69.4087 28.8729 37.5424 -7.09157 149.208 281.64 -51.1407 201.645 -282.073 GPRESSURE: 318440 72.1861 84.8846 -3.49665 -37.6914 158.767 234.593 -28.7628 89.2743 -208.106 PRESSAVG: 318440 60.7806 133.477 91.2056 92.5039 -35.865 59.5019 12.3912 -46.7054 72.0178 GPRESSAVG: 318440 54.2796 144.07 89.7191 92.1645 -27.2442 59.0595 12.4184 -45.1954 71.1421 TIMING: 318440 CPU: 1011.5, 0.00309516/step Wall: 1011.5, 0.00309516/step, 0.156099 hours remaining, 239.945312 MB of memory in use. ENERGY: 318440 4069.4124 20622.0161 14643.3973 253.2523 -203319.3927 3116.8487 117.0415 0.0000 51877.4459 -108619.9784 298.1404 -160497.4243 -108263.0309 298.7690 -21.1520 7.6156 763323.1606 32.3112 32.7258 PRESSURE: 318480 -173.856 122.158 418.307 87.8703 -249.651 35.527 311.024 1.3059 38.4144 GPRESSURE: 318480 -87.3471 122.1 501.559 82.8999 -187.752 18.8754 388.071 93.8245 -35.4847 PRESSAVG: 318480 61.624 27.309 215.012 -14.6399 27.0433 107.561 132.81 58.3806 -7.49337 GPRESSAVG: 318480 59.0458 29.3873 226.192 -14.8375 31.8736 113.519 132.125 46.2593 -11.4965 TIMING: 318480 CPU: 1011.62, 0.00309895/step Wall: 1011.62, 0.00309895/step, 0.156256 hours remaining, 239.945312 MB of memory in use. ENERGY: 318480 4034.7702 20578.3506 14651.9584 261.3086 -203300.0187 2939.9322 115.2574 0.0000 52109.5514 -108608.8900 299.4743 -160718.4413 -108245.6315 299.2465 -128.3640 -103.5281 763792.6010 27.0580 26.4743 PRESSURE: 318520 -11.151 101.744 -108.656 49.0413 -154.131 62.2814 -176.678 78.8062 39.2243 GPRESSURE: 318520 -36.271 43.0179 -37.168 105.025 -102.886 94.6665 -165.46 192.845 99.8701 PRESSAVG: 318520 -76.5958 54.6203 149.457 18.0753 -33.5302 39.1183 53.5675 23.2637 28.7618 GPRESSAVG: 318520 -68.138 48.8633 142.176 20.5198 -42.1536 31.582 50.8801 27.2794 30.2158 TIMING: 318520 CPU: 1011.75, 0.00310263/step Wall: 1011.75, 0.00310262/step, 0.156407 hours remaining, 239.945312 MB of memory in use. ENERGY: 318520 3945.6971 20532.5893 14687.2704 236.0107 -202525.7453 2694.2488 116.0429 0.0000 51932.9956 -108380.8906 298.4596 -160313.8861 -108018.4081 298.4154 -42.0193 -13.0958 764783.4537 -27.1214 -26.6919 PRESSURE: 318560 42.2532 166.381 -188.435 87.6866 20.8 -373.364 -149.909 -254.765 -51.159 GPRESSURE: 318560 9.55246 164.478 -166.511 40.9811 104.702 -376.789 -203.581 -227.855 -22.5389 PRESSAVG: 318560 -23.0183 81.7183 126.278 15.2508 2.59452 -44.9076 122.84 32.3584 9.66894 GPRESSAVG: 318560 -27.642 75.1107 122.335 8.92848 -1.96149 -31.5596 127.791 30.0413 17.9045 TIMING: 318560 CPU: 1011.87, 0.00315806/step Wall: 1011.87, 0.00315806/step, 0.159166 hours remaining, 239.945312 MB of memory in use. ENERGY: 318560 4065.6918 20544.0820 14720.9989 255.6239 -203250.3640 3073.7745 119.2554 0.0000 52165.2736 -108305.6639 299.7945 -160470.9375 -107948.6766 298.8004 3.9647 30.5717 763411.9095 -3.5849 -3.8996 PRESSURE: 318600 -206.632 99.7981 -148.396 54.7014 60.3782 -4.47852 -59.4986 110.749 -333.759 GPRESSURE: 318600 -74.4682 129.883 -231.509 80.0705 90.7155 -96.2335 -11.2488 -30.6879 -395.573 PRESSAVG: 318600 83.88 98.2757 -90.0641 26.0833 -127.4 -128.332 -20.3971 -6.70679 49.2276 GPRESSAVG: 318600 87.0765 111.402 -90.0501 26.1511 -119.008 -140.321 -20.1446 -15.1085 38.368 TIMING: 318600 CPU: 1012, 0.00310204/step Wall: 1012, 0.00310204/step, 0.156308 hours remaining, 239.945312 MB of memory in use. ENERGY: 318600 4062.4288 20450.6059 14691.7974 266.6918 -202737.2544 2602.5315 118.9679 0.0000 52181.7798 -108362.4513 299.8894 -160544.2311 -107993.0312 300.0156 -160.0041 -126.4418 763247.5241 1.9026 2.1456 PRESSURE: 318640 -154.024 -69.7682 -72.5843 -34.5514 -59.2957 175.766 -27.3556 246.409 -252.331 GPRESSURE: 318640 -161.217 -50.9601 23.8429 -26.9968 -18.3432 150.683 -84.4404 255.282 -227.661 PRESSAVG: 318640 -10.2798 -67.3899 -78.4992 -70.8704 -32.1962 -20.6618 -8.24055 71.0524 7.70537 GPRESSAVG: 318640 -16.4805 -69.2526 -78.7017 -65.4945 -28.7419 -17.981 -14.1599 84.2601 8.77986 TIMING: 318640 CPU: 1012.12, 0.00310724/step Wall: 1012.12, 0.00310724/step, 0.156536 hours remaining, 239.945312 MB of memory in use. ENERGY: 318640 3986.4575 20616.0545 14654.7025 238.9175 -202443.9868 2286.2649 123.4599 0.0000 52157.4297 -108380.7003 299.7495 -160538.1300 -108016.0178 299.7179 -155.2168 -135.7404 763395.5655 -11.5902 -12.1475 PRESSURE: 318680 -162.464 -129.495 -158.422 -17.4388 -50.4674 256.855 -186.675 237.516 -547.293 GPRESSURE: 318680 -101.388 -94.1016 -184.231 -72.57 -74.2857 240.272 -169.129 206.195 -486.183 PRESSAVG: 318680 131.059 -56.452 -66.7977 20.7495 28.9007 19.1186 -53.4397 40.4467 -70.7085 GPRESSAVG: 318680 137.624 -61.9379 -72.8578 20.424 23.9732 15.4811 -48.1955 30.6093 -69.7589 TIMING: 318680 CPU: 1012.25, 0.00314195/step Wall: 1012.25, 0.00314195/step, 0.158249 hours remaining, 239.945312 MB of memory in use. ENERGY: 318680 4077.7058 20470.9971 14671.8244 254.2009 -202904.8342 2827.4876 123.4767 0.0000 52217.4892 -108261.6525 300.0946 -160479.1417 -107902.5190 300.6606 -253.4082 -220.6188 763837.7442 29.7503 30.6127 PRESSURE: 318720 191.013 -165.283 98.7792 -64.308 0.772274 81.4493 20.0641 -18.9914 -157.209 GPRESSURE: 318720 149.557 -91.8824 114.783 -71.7725 36.5037 162.849 -90.4498 -170.583 -94.1704 PRESSAVG: 318720 -30.4215 -87.9534 63.3222 26.5848 -48.3017 32.5146 4.45022 -35.7059 14.2731 GPRESSAVG: 318720 -36.2087 -84.6485 76.2528 25.3284 -46.3991 36.7811 0.396584 -27.7521 17.5083 TIMING: 318720 CPU: 1012.37, 0.003137/step Wall: 1012.37, 0.003137/step, 0.157965 hours remaining, 239.945312 MB of memory in use. ENERGY: 318720 3984.5494 20537.4017 14644.6456 255.4870 -203087.4433 2989.4821 114.0403 0.0000 52269.6585 -108292.1787 300.3944 -160561.8372 -107932.5807 300.4965 11.5254 30.6302 764515.5102 -21.4834 -21.6998 PRESSURE: 318760 -62.8662 -253.334 -220.424 -236.876 18.7047 -168.659 -298.496 -289.827 135.086 GPRESSURE: 318760 33.2232 -203.374 -221.012 -258.462 47.6376 -42.9117 -104.193 -218.159 116.232 PRESSAVG: 318760 54.2075 -48.595 6.12411 6.72388 -85.5693 -55.0673 -85.6932 -166.043 -93.4564 GPRESSAVG: 318760 61.0489 -53.3015 5.35249 11.1248 -87.0583 -56.3716 -76.8103 -162.873 -96.7801 TIMING: 318760 CPU: 1012.5, 0.0031592/step Wall: 1012.5, 0.0031592/step, 0.159048 hours remaining, 239.945312 MB of memory in use. ENERGY: 318760 4019.8699 20600.7930 14672.2176 231.5078 -202878.5062 3013.4378 113.3812 0.0000 52061.3471 -108165.9517 299.1973 -160227.2988 -107809.5664 299.8299 30.3082 65.6977 764177.7840 -41.6061 -40.9299 PRESSURE: 318800 143.357 -62.4054 -118.03 -73.2022 162.901 103.594 -104.324 -12.3935 -79.1088 GPRESSURE: 318800 127.595 6.88887 -50.7582 -8.27697 136.158 42.2231 -224.879 49.449 24.942 PRESSAVG: 318800 -7.82009 6.42671 -48.4776 7.05712 -16.4732 2.25022 -71.4626 -110.7 31.5391 GPRESSAVG: 318800 -9.3124 10.619 -51.9833 11.7493 -15.3071 -1.20431 -63.3271 -116.327 31.93 TIMING: 318800 CPU: 1012.62, 0.00313702/step Wall: 1012.62, 0.00313702/step, 0.157897 hours remaining, 239.933594 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: 318800 3933.8392 20602.6599 14695.1277 242.2729 -202750.5858 2866.3629 121.0631 0.0000 52103.2014 -108186.0587 299.4378 -160289.2601 -107836.4485 299.5595 75.7163 96.2317 763999.3708 2.4153 2.4368 PRESSURE: 318840 117.461 109.114 -70.6893 116.87 101.083 -116.429 -30.2023 -178.493 181.573 GPRESSURE: 318840 245.288 117.624 -71.7736 163.94 95.6442 -33.5642 -84.1539 -236.236 151.755 PRESSAVG: 318840 28.3022 -52.3086 -38.3308 -55.5806 40.3553 30.2268 -13.6314 -72.4195 -28.3936 GPRESSAVG: 318840 26.5293 -53.0609 -40.6482 -70.196 39.1848 35.2417 -21.5166 -68.3662 -26.6038 TIMING: 318840 CPU: 1012.75, 0.00311275/step Wall: 1012.75, 0.00311275/step, 0.15664 hours remaining, 239.933594 MB of memory in use. ENERGY: 318840 4060.3063 20439.4949 14685.5826 247.1318 -202724.1464 2834.2740 131.0880 0.0000 52165.4214 -108160.8474 299.7954 -160326.2688 -107804.2449 299.5623 133.3726 164.2292 764319.3697 13.4213 13.0368 PRESSURE: 318880 161.769 38.8396 81.4246 30.9155 -12.4915 100.174 131.998 114.259 -42.718 GPRESSURE: 318880 154.045 -46.4948 62.1397 141.435 28.1967 194.361 152.007 81.4592 -14.0818 PRESSAVG: 318880 -57.805 66.9368 27.0538 66.1973 -49.5747 -9.21241 85.3928 -23.5 32.9108 GPRESSAVG: 318880 -60.617 62.4349 27.7875 72.5786 -49.7708 -4.7349 83.5316 -33.961 36.2799 TIMING: 318880 CPU: 1012.87, 0.00310066/step Wall: 1012.87, 0.00310066/step, 0.155998 hours remaining, 239.933594 MB of memory in use. ENERGY: 318880 4001.6196 20614.7703 14748.8621 255.8615 -202993.5089 2854.8269 115.6419 0.0000 52297.6227 -108104.3039 300.5552 -160401.9266 -107744.5001 299.9274 35.5197 56.0534 764568.1985 -24.8229 -24.7026 PRESSURE: 318920 -93.3674 -22.0579 -184.664 -23.5834 -107.123 -39.4143 -150.902 -45.0065 189.704 GPRESSURE: 318920 -74.1253 -98.7765 -259.547 -127.898 6.26149 -85.6685 -47.7493 4.98444 115.001 PRESSAVG: 318920 30.5717 -24.6365 -47.8988 -30.1686 -56.6463 32.2995 -8.03977 38.9609 14.1622 GPRESSAVG: 318920 33.4244 -25.9746 -52.3495 -29.1453 -54.0316 29.2666 -2.40624 38.357 7.84576 TIMING: 318920 CPU: 1012.99, 0.00308134/step Wall: 1012.99, 0.00308134/step, 0.154992 hours remaining, 239.933594 MB of memory in use. ENERGY: 318920 3917.9592 20535.2280 14749.1975 244.0465 -202877.7196 3022.5351 118.7480 0.0000 52178.0659 -108111.9393 299.8681 -160290.0052 -107755.7522 300.8053 -3.5956 15.7123 765103.0819 -3.9708 -4.2538 PRESSURE: 318960 18.9481 -88.7503 -105.545 -123.176 -95.9077 191.965 -145.694 209.842 -52.6547 GPRESSURE: 318960 17.0819 -115.708 -99.9311 -1.5628 -60.6041 105.789 -98.8029 170.424 -2.20075 PRESSAVG: 318960 -60.865 -100.754 -33.9582 -124.794 81.5565 57.6158 -42.4293 52.4276 20.4851 GPRESSAVG: 318960 -57.8443 -95.9776 -24.3753 -134.636 76.2857 46.2222 -55.9948 50.5002 23.7624 TIMING: 318960 CPU: 1013.12, 0.00308342/step Wall: 1013.12, 0.00308342/step, 0.155062 hours remaining, 239.933594 MB of memory in use. ENERGY: 318960 4020.2428 20758.0350 14688.7200 252.9436 -203236.7028 3160.4578 115.0953 0.0000 52304.2118 -107936.9965 300.5930 -160241.2083 -107590.6806 300.2745 -43.2048 -15.2410 764548.9210 13.7255 14.0679 PRESSURE: 319000 -270.041 199.864 -169.997 158.408 -165.382 -141.772 -233.398 -128.207 206.455 GPRESSURE: 319000 -211.46 69.4074 -247.925 153.724 -122.733 -181.485 -293.687 -111.022 185.431 PRESSAVG: 319000 72.6466 31.7865 7.81212 -4.3112 11.4827 -74.0726 -41.9059 -47.5457 -38.9748 GPRESSAVG: 319000 72.6181 40.014 0.663077 5.53539 15.3844 -57.2724 -32.2231 -39.3152 -43.2056 TIMING: 319000 CPU: 1013.24, 0.00313436/step Wall: 1013.24, 0.00313435/step, 0.157588 hours remaining, 239.933594 MB of memory in use. ENERGY: 319000 4049.9002 20462.5985 14735.6126 243.0380 -202759.9697 2880.2636 112.0641 0.0000 52162.3243 -108114.1684 299.7776 -160276.4927 -107761.0186 301.1918 -76.3227 -49.5875 765130.7374 15.0515 14.9323 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 79.2539 58.8257 -46.1577 23.8773 182.538 190.965 -124.629 205.484 291.57 GPRESSURE: 319040 120.013 121.548 -100.681 105.705 195.373 163.95 89.1209 195.807 312.905 PRESSAVG: 319040 81.9501 53.8007 53.3383 13.2825 -86.5688 23.1973 -15.1353 36.415 64.7858 GPRESSAVG: 319040 77.3346 40.0549 46.5701 12.4755 -89.0017 15.794 -13.6756 39.4136 71.3226 TIMING: 319040 CPU: 1013.48, 0.00602021/step Wall: 1013.48, 0.00602021/step, 0.302616 hours remaining, 239.933594 MB of memory in use. ENERGY: 319040 3994.2520 20455.5081 14712.6868 265.9500 -203213.1655 3317.0997 114.0551 0.0000 52211.7284 -108141.8855 300.0615 -160353.6138 -107783.7868 299.3826 184.4540 209.4303 765035.5767 20.0557 19.8852 PRESSURE: 319080 -286.247 26.3894 -97.7831 36.4611 -589.725 -84.857 -145.913 -78.5755 -273.21 GPRESSURE: 319080 -275.979 -0.979919 -116.38 22.0288 -436.858 -38.6034 -69.5645 50.9199 -363.925 PRESSAVG: 319080 -9.03726 150.78 25.3513 132.66 -61.8156 57.6172 -47.7337 65.7459 18.0137 GPRESSAVG: 319080 -3.73273 156.777 38.3141 129.63 -60.1481 50.57 -53.7489 66.0626 12.0222 TIMING: 319080 CPU: 1013.61, 0.003128/step Wall: 1013.61, 0.003128/step, 0.157199 hours remaining, 239.933594 MB of memory in use. ENERGY: 319080 4007.3897 20677.8989 14691.0357 261.1632 -202746.6575 2877.1384 116.4391 0.0000 51946.0160 -108169.5766 298.5345 -160115.5926 -107805.8105 300.2617 -383.0604 -358.9204 766690.0639 -17.6130 -17.2862 PRESSURE: 319120 -32.4602 113.052 112.38 150.166 -294.967 71.5259 124.566 8.32292 -317.15 GPRESSURE: 319120 -24.7644 0.588337 -2.77752 177.788 -248.959 21.9191 178.611 54.5648 -295.308 PRESSAVG: 319120 -56.9167 -10.5662 125.148 16.9773 34.004 11.1629 107.55 -19.2012 -50.5968 GPRESSAVG: 319120 -57.6809 -15.0607 120.093 22.108 28.5034 29.7007 92.7174 -32.5146 -44.9733 TIMING: 319120 CPU: 1013.73, 0.00311419/step Wall: 1013.73, 0.00311419/step, 0.156471 hours remaining, 239.933594 MB of memory in use. ENERGY: 319120 3904.8324 20678.3724 14624.9154 250.5021 -202844.4040 3025.7677 124.3804 0.0000 52095.1165 -108140.5170 299.3914 -160235.6335 -107768.7306 299.4757 -214.8592 -189.6771 765756.2263 -24.5032 -24.7169 PRESSURE: 319160 -235.886 -164.046 20.7146 -124.085 59.9503 270.13 124.495 164.385 -160.241 GPRESSURE: 319160 -163.615 -184.465 -73.6027 -79.6687 41.2209 322.969 0.724718 194.737 -146.646 PRESSAVG: 319160 -64.1841 -59.0086 -153.624 -11.8957 133.159 181.098 -85.7622 85.5522 -3.47308 GPRESSAVG: 319160 -66.8125 -52.9342 -153.309 -11.9037 137.441 165.345 -73.0563 88.3169 -4.2203 TIMING: 319160 CPU: 1013.86, 0.00309412/step Wall: 1013.86, 0.00309412/step, 0.155428 hours remaining, 239.933594 MB of memory in use. ENERGY: 319160 4054.1877 20469.2538 14692.4059 253.3455 -203015.6941 2942.5061 127.3384 0.0000 52264.9699 -108211.6867 300.3675 -160476.6566 -107854.0996 300.2080 -112.0591 -89.6802 764742.2599 21.8338 22.1360 PRESSURE: 319200 158.148 -82.3577 -26.2352 -76.9923 -331.12 149.26 57.8092 47.8184 66.5329 GPRESSURE: 319200 204.272 -141.525 28.0735 -118.484 -235.116 38.4828 183.961 4.51196 8.33352 PRESSAVG: 319200 -46.8911 -65.715 10.3995 -40.541 -24.006 85.5295 110.21 -17.0119 -55.3089 GPRESSAVG: 319200 -48.6711 -63.9051 5.51966 -43.348 -26.7859 89.8007 117.947 -10.9085 -52.9374 TIMING: 319200 CPU: 1013.98, 0.00309488/step Wall: 1013.98, 0.00309488/step, 0.155432 hours remaining, 239.933594 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: 319200 4005.5720 20600.1564 14623.8702 237.7360 -202968.6087 2876.3118 113.3449 0.0000 52361.4460 -108150.1714 300.9220 -160511.6175 -107795.0779 300.5076 -35.4797 -7.5035 764484.3282 -42.0687 -42.7982 PRESSURE: 319240 -141.885 58.192 -16.2032 64.052 218.42 29.4045 -44.6403 78.2327 231.493 GPRESSURE: 319240 -85.0808 96.1969 -116.104 191.008 201.602 56.461 -103.08 221.054 278.075 PRESSAVG: 319240 -146.631 -4.04218 -77.176 -7.34093 24.43 31.078 -48.459 1.75809 31.7659 GPRESSAVG: 319240 -148.816 -3.03866 -75.2976 -17.4106 33.5369 23.7695 -48.7515 5.79006 26.4937 TIMING: 319240 CPU: 1014.11, 0.00309628/step Wall: 1014.11, 0.00309628/step, 0.155467 hours remaining, 239.933594 MB of memory in use. ENERGY: 319240 3909.7425 20552.0241 14651.2715 251.8958 -202298.2124 2518.0019 124.0421 0.0000 52166.6554 -108124.5791 299.8025 -160291.2345 -107754.1753 299.1748 102.6761 131.5318 764984.7809 -30.1450 -29.5950 PRESSURE: 319280 -199.429 -55.9387 157.446 -44.4031 22.8408 -212.048 74.4052 -55.4823 83.1533 GPRESSURE: 319280 -189.47 -69.4246 164.374 -96.8834 134.536 -220.462 99.5246 -29.7156 29.1174 PRESSAVG: 319280 60.0209 27.4218 134.752 42.6264 109.574 -56.3537 73.842 59.688 -16.2867 GPRESSAVG: 319280 64.46 16.1407 136.607 55.1476 104.744 -51.9078 63.4936 57.8012 -16.4835 TIMING: 319280 CPU: 1014.23, 0.00310169/step Wall: 1014.23, 0.00310169/step, 0.155705 hours remaining, 239.933594 MB of memory in use. ENERGY: 319280 4075.4155 20464.5114 14733.5945 249.5146 -202912.4134 3030.0995 120.5183 0.0000 52116.7938 -108121.9657 299.5159 -160238.7595 -107761.3165 300.1828 -31.1450 -8.6052 762900.7192 51.1027 50.9070 PRESSURE: 319320 -221.014 145.808 -187.872 141.294 -197.491 -45.7611 -202.658 48.2098 274.26 GPRESSURE: 319320 -158.986 121.981 -166.835 125.754 -204.912 25.9558 -145.369 -33.7772 305.05 PRESSAVG: 319320 -68.0273 -71.2513 4.55 -67.9884 15.5963 -14.1155 -47.6357 116.986 -34.9801 GPRESSAVG: 319320 -70.9306 -59.6215 5.57933 -78.1181 18.3794 -18.0979 -45.4859 116.597 -35.2507 TIMING: 319320 CPU: 1014.35, 0.00310397/step Wall: 1014.35, 0.00310397/step, 0.155785 hours remaining, 239.933594 MB of memory in use. ENERGY: 319320 4012.3034 20572.8204 14704.4370 260.8500 -202614.9590 2548.8461 112.0698 0.0000 52191.9923 -108211.6400 299.9481 -160403.6323 -107848.0579 299.9118 -48.0818 -19.6157 765057.4552 -29.1370 -29.2673 PRESSURE: 319360 -64.4052 -174.249 -99.9021 -185.098 -158.34 2.34153 -136.613 -24.4402 -182.41 GPRESSURE: 319360 -57.7652 -244.031 -156.912 -159.466 -123.068 43.8185 -82.0309 -46.6995 -159.343 PRESSAVG: 319360 77.2832 56.8362 -57.1676 43.4684 -67.2449 7.25451 -76.3727 44.8402 -0.983382 GPRESSAVG: 319360 81.8846 46.3912 -54.6199 41.4783 -69.6697 11.4998 -78.16 38.0503 -4.39252 TIMING: 319360 CPU: 1014.48, 0.00312713/step Wall: 1014.48, 0.00312713/step, 0.156913 hours remaining, 239.933594 MB of memory in use. ENERGY: 319360 4028.2868 20573.5723 14669.5426 226.1036 -203114.6501 3135.4413 114.2409 0.0000 52208.9084 -108158.5544 300.0453 -160367.4627 -107796.6946 299.5982 -135.0519 -113.3921 765095.2412 3.0183 2.6074 PRESSURE: 319400 -116.269 -268.91 28.5836 -289.126 19.0663 94.2393 41.4262 -2.35731 -182.486 GPRESSURE: 319400 -86.9026 -308.047 -20.6065 -296.329 55.7889 56.7656 4.94069 94.3384 -157.175 PRESSAVG: 319400 -34.288 -93.7495 46.9408 -111.346 17.9297 -24.1001 24.6814 -83.6765 3.93896 GPRESSAVG: 319400 -39.7223 -95.5582 48.2405 -106.28 19.5684 -23.1282 25.2201 -80.5916 9.29801 TIMING: 319400 CPU: 1014.6, 0.00309442/step Wall: 1014.6, 0.00309443/step, 0.155237 hours remaining, 239.933594 MB of memory in use. ENERGY: 319400 4013.9505 20640.4668 14666.8192 240.8489 -202662.6241 2862.6499 122.8480 0.0000 52033.3445 -108081.6963 299.0363 -160115.0408 -107727.5205 300.0320 -93.2296 -62.7629 765507.5924 -4.1398 -3.6187 PRESSURE: 319440 64.5199 -34.1594 -165.651 -47.3789 258.253 297.228 -106.238 174.405 82.2522 GPRESSURE: 319440 183.056 48.5636 -183.647 -70.7647 270.424 290.509 -134.163 165.109 2.0552 PRESSAVG: 319440 -11.2603 -79.659 -86.6976 -96.027 -28.0528 137.802 -37.445 10.1791 7.91796 GPRESSAVG: 319440 -3.0703 -64.0747 -86.4438 -100.213 -31.3079 135.765 -35.2157 9.03723 2.35254 TIMING: 319440 CPU: 1014.73, 0.00309283/step Wall: 1014.73, 0.00309283/step, 0.155123 hours remaining, 239.933594 MB of memory in use. ENERGY: 319440 4015.1850 20632.0215 14624.5199 247.6860 -203118.7154 3169.4839 106.9880 0.0000 52290.7710 -108032.0600 300.5158 -160322.8310 -107674.2639 300.3496 135.0084 151.8452 763907.9892 -10.4650 -10.6752 PRESSURE: 319480 -135.383 43.9945 -142.777 17.8455 86.8562 -12.3795 -65.3577 -82.5359 251.156 GPRESSURE: 319480 -103.543 -40.3955 -132.887 3.35511 201.278 38.293 -5.83541 -169.137 193.762 PRESSAVG: 319480 34.4973 6.29044 -145.168 -21.5514 15.9101 128.735 -69.7703 23.7428 30.8916 GPRESSAVG: 319480 28.1931 -4.46953 -135.569 -23.0268 16.5441 127.73 -72.6541 32.5758 37.0832 TIMING: 319480 CPU: 1014.85, 0.00310777/step Wall: 1014.85, 0.00310777/step, 0.155837 hours remaining, 239.933594 MB of memory in use. ENERGY: 319480 4040.5621 20612.7581 14696.1068 256.7512 -202698.7261 3001.0827 117.6008 0.0000 51947.4715 -108026.3929 298.5428 -159973.8644 -107665.5146 300.2001 67.5432 97.1659 764806.7348 27.0997 27.2735 PRESSURE: 319520 -47.2329 -298.851 -207.605 -308.006 88.8386 215.921 -97.6374 206.777 70.4194 GPRESSURE: 319520 33.1342 -250.136 -231.307 -235.615 128.182 174.865 -51.9397 182.864 11.7209 PRESSAVG: 319520 -42.6862 -48.2575 -193.593 -65.8063 131.436 96.0593 -105.265 60.1581 6.4748 GPRESSAVG: 319520 -39.576 -51.2333 -204.203 -57.089 131.36 107.06 -98.8384 48.6148 3.13429 TIMING: 319520 CPU: 1014.97, 0.00309152/step Wall: 1014.97, 0.00309152/step, 0.154988 hours remaining, 239.933594 MB of memory in use. ENERGY: 319520 4010.9032 20618.1502 14673.9583 236.7509 -202449.7112 2730.7004 115.8846 0.0000 52064.5975 -107998.7661 299.2160 -160063.3636 -107633.7929 299.6698 37.3417 57.6790 764624.8938 31.7415 31.6393 PRESSURE: 319560 138.696 68.8433 124.572 109.462 221.313 -500.245 243.77 -562.429 404.53 GPRESSURE: 319560 86.9115 -24.8156 45.6691 54.7903 332.222 -446.748 155.099 -395.841 424.18 PRESSAVG: 319560 58.6923 -34.2758 -126.487 -23.8091 43.6594 -43.2742 -4.30766 -76.3883 -16.7843 GPRESSAVG: 319560 49.9387 -38.6703 -131.741 -29.9491 43.9959 -52.3533 -8.23008 -70.0028 -7.93606 TIMING: 319560 CPU: 1015.1, 0.00309348/step Wall: 1015.1, 0.00309348/step, 0.155052 hours remaining, 239.933594 MB of memory in use. ENERGY: 319560 4001.9021 20757.0659 14679.2977 244.7236 -202988.7533 3089.8452 108.1905 0.0000 52123.4848 -107984.2435 299.5544 -160107.7283 -107628.5093 299.6615 254.8461 281.1046 763316.7196 28.5225 28.6662 PRESSURE: 319600 285.232 146.733 -156.191 184.006 45.9894 402.372 -102.209 295.688 500.63 GPRESSURE: 319600 390.995 110.731 -143.275 130.27 68.3008 460.778 -145.873 193.112 433.541 PRESSAVG: 319600 -13.3121 8.09306 -111.531 55.8024 -35.839 42.9862 -35.9811 -48.9091 89.1507 GPRESSAVG: 319600 -2.43051 15.7318 -103.418 57.0726 -42.9731 45.6511 -36.4801 -50.4655 84.1843 TIMING: 319600 CPU: 1015.22, 0.00306897/step Wall: 1015.22, 0.00306898/step, 0.15379 hours remaining, 239.933594 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: 319600 3939.6662 20339.5635 14725.1002 256.4375 -203146.1480 3175.0664 113.6192 0.0000 52503.9122 -108092.7829 301.7407 -160596.6951 -107721.2848 300.7435 277.2840 297.6123 763384.4558 13.3332 12.9269 PRESSURE: 319640 -220.196 -218.931 281.051 -261.892 -94.2843 -208.487 301.433 -309.59 116.731 GPRESSURE: 319640 -138.708 -171.741 233.222 -283.143 -95.4752 -150.999 325.077 -271.663 118.609 PRESSAVG: 319640 43.1573 -90.5137 -133.397 -92.4077 -20.1803 38.7403 -92.2971 -63.8804 14.4491 GPRESSAVG: 319640 42.0604 -88.5657 -134.949 -93.3244 -17.2353 37.1044 -99.0748 -64.4969 13.5891 TIMING: 319640 CPU: 1015.34, 0.00308177/step Wall: 1015.34, 0.00308176/step, 0.154396 hours remaining, 239.933594 MB of memory in use. ENERGY: 319640 4021.3673 20518.8096 14700.7930 259.5363 -202675.0148 2887.2755 111.8471 0.0000 52176.4173 -107998.9686 299.8586 -160175.3859 -107640.0934 300.1079 -65.9164 -38.5248 763930.2390 12.4754 12.8047 PRESSURE: 319680 65.5294 311.508 -33.8337 224.16 -215.635 187.815 -40.1583 77.3371 -70.6357 GPRESSURE: 319680 79.5703 208.468 -6.56666 260.595 -176.429 148.122 -84.0227 69.1772 -56.8521 PRESSAVG: 319680 63.0303 67.7826 84.959 1.31031 -106.226 27.7231 85.3187 -72.9027 -38.4512 GPRESSAVG: 319680 61.2171 70.6379 91.1389 -1.92917 -103.954 31.3083 95.321 -78.7803 -38.5013 TIMING: 319680 CPU: 1015.47, 0.00308422/step Wall: 1015.47, 0.00308421/step, 0.154485 hours remaining, 239.933594 MB of memory in use. ENERGY: 319680 3986.7812 20628.9050 14640.8554 246.2919 -202416.1954 2703.1937 105.7100 0.0000 52082.3435 -108022.1147 299.3179 -160104.4582 -107652.9816 299.6286 -73.5804 -51.2371 764568.5173 -27.2158 -27.0793 PRESSURE: 319720 -139.424 11.8372 -57.8745 -61.9117 -4.57977 180.616 -15.5527 179.823 -70.0693 GPRESSURE: 319720 -82.3424 -16.087 -172.89 28.1654 69.0047 117.835 -95.392 116.079 -103.258 PRESSAVG: 319720 -56.6497 49.9208 -31.5723 -35.283 -48.8262 112.966 -7.74778 50.9711 -22.3813 GPRESSAVG: 319720 -57.2591 54.537 -46.7122 -28.3116 -46.8585 102.925 -12.8307 51.7932 -24.2851 TIMING: 319720 CPU: 1015.59, 0.00310161/step Wall: 1015.59, 0.00310161/step, 0.155322 hours remaining, 239.933594 MB of memory in use. ENERGY: 319720 3936.0956 20562.6088 14691.1095 236.5125 -202791.9060 2931.4912 114.0935 0.0000 52310.6715 -108009.3234 300.6301 -160319.9950 -107652.1331 299.4439 -71.3576 -38.8653 764955.1156 -42.6191 -42.8009 PRESSURE: 319760 231.853 -107.037 46.1621 -136.384 69.9612 -129.852 88.6719 -115.379 -197.649 GPRESSURE: 319760 178.784 -95.1483 51.5664 -135.7 128.518 -120.54 153.127 0.375401 -142.959 PRESSAVG: 319760 96.7478 -0.197394 -29.4439 -52.3143 -39.2771 -50.3959 15.6524 -35.4062 24.5551 GPRESSAVG: 319760 100.568 -10.2096 -25.2134 -50.089 -41.2956 -50.665 19.9269 -17.3351 22.4014 TIMING: 319760 CPU: 1015.72, 0.00310195/step Wall: 1015.72, 0.00310195/step, 0.155305 hours remaining, 239.933594 MB of memory in use. ENERGY: 319760 3954.6614 20612.2431 14661.9715 244.7991 -202892.9708 2983.9635 114.5671 0.0000 52260.8796 -108059.8855 300.3440 -160320.7651 -107694.0118 300.1139 34.7217 54.7811 764162.9307 27.3419 27.2248 PRESSURE: 319800 -104.037 105.803 77.4785 63.3786 2.33134 -143.665 127.001 -151.97 -339.59 GPRESSURE: 319800 2.08721 59.5978 42.8844 70.9447 -21.7984 -111.197 86.7597 -125.564 -349.294 PRESSAVG: 319800 -12.6766 -9.68657 -76.5827 -47.0286 -72.7406 -11.2572 -30.1663 -11.3615 -18.5523 GPRESSAVG: 319800 -16.679 -8.71305 -71.313 -49.4315 -79.6393 -7.8958 -37.8412 -29.3998 -9.62402 TIMING: 319800 CPU: 1015.84, 0.00312701/step Wall: 1015.84, 0.00312701/step, 0.156524 hours remaining, 239.933594 MB of memory in use. ENERGY: 319800 4003.1608 20439.7594 14611.4283 234.0978 -202409.1676 2618.4721 106.6277 0.0000 52307.1844 -108088.4371 300.6101 -160395.6216 -107726.2955 300.2415 -147.0983 -123.0017 765434.4764 -34.6565 -35.3141 PRESSURE: 319840 -27.61 49.7053 41.5968 22.4664 -62.1272 -247.528 38.5699 -271.795 206.965 GPRESSURE: 319840 28.3075 56.8998 75.6285 130.027 -45.1362 -195.152 39.2664 -191.131 218.445 PRESSAVG: 319840 -9.96238 57.3318 -46.3522 26.049 8.52481 -82.2494 -23.9597 -93.0879 -111.739 GPRESSAVG: 319840 -9.97876 61.8547 -45.1727 27.6553 14.4193 -77.8298 -25.883 -94.7491 -115.274 TIMING: 319840 CPU: 1015.96, 0.00309441/step Wall: 1015.96, 0.00309441/step, 0.154858 hours remaining, 239.933594 MB of memory in use. ENERGY: 319840 3981.8482 20566.0693 14686.6621 244.4397 -202527.5753 2822.2529 111.8400 0.0000 52046.0979 -108068.3654 299.1096 -160114.4633 -107709.6943 299.4294 39.0758 67.2054 765338.0389 -37.7255 -36.9446 PRESSURE: 319880 -230.129 -253.132 -66.9999 -234.941 307.744 382.042 -55.1447 325.386 -103.803 GPRESSURE: 319880 -153.531 -328.305 -140.512 -100.93 277.557 284.274 -61.0522 113.931 -71.5431 PRESSAVG: 319880 -28.4708 -15.6294 98.512 -25.4764 -15.2541 -44.0011 95.207 -87.3598 38.0322 GPRESSAVG: 319880 -31.585 -24.021 95.7488 -22.7216 -16.3924 -51.2194 103.987 -86.1147 40.1301 TIMING: 319880 CPU: 1016.09, 0.00309309/step Wall: 1016.09, 0.00309309/step, 0.154757 hours remaining, 239.933594 MB of memory in use. ENERGY: 319880 4001.6313 20485.3928 14625.5457 269.7073 -202619.2209 2911.2545 114.6230 0.0000 52116.7252 -108094.3410 299.5155 -160211.0662 -107735.7288 299.6782 -8.7293 17.4944 764695.1060 -1.8976 -2.6158 PRESSURE: 319920 -40.5615 -65.991 -59.3426 -22.1162 -19.5585 -171.785 -40.2327 -246.055 -137.017 GPRESSURE: 319920 -46.4443 -63.5119 4.17143 -48.278 -23.95 -109.871 -44.0525 -175.697 -47.2806 PRESSAVG: 319920 -39.4437 -110.27 29.3957 -76.9288 -10.4548 10.1667 40.5088 -49.4233 11.9837 GPRESSAVG: 319920 -36.7262 -109.565 29.5672 -74.2469 -10.5149 14.9154 32.2968 -37.1928 8.96076 TIMING: 319920 CPU: 1016.21, 0.00310434/step Wall: 1016.21, 0.00310434/step, 0.155286 hours remaining, 239.933594 MB of memory in use. ENERGY: 319920 3991.4674 20518.4734 14610.3198 232.8913 -202391.0074 2700.1506 109.6698 0.0000 52114.2774 -108113.7576 299.5015 -160228.0350 -107749.1430 300.1129 -65.7124 -39.2250 765234.1336 -12.6383 -12.7601 PRESSURE: 319960 -33.6895 -202.901 -259.697 -140.795 -153.353 344.617 -230.346 260.805 -169.23 GPRESSURE: 319960 -52.6729 -200.739 -294.969 -20.8412 -9.10891 384.287 -195.11 119.636 -224.676 PRESSAVG: 319960 -17.4854 -109.934 -61.6459 -58.7901 -46.3083 53.5947 -28.1538 -38.9582 -10.9 GPRESSAVG: 319960 -21.9475 -114.759 -58.7454 -59.191 -43.0325 55.2301 -30.9164 -54.5975 -9.75088 TIMING: 319960 CPU: 1016.34, 0.00308513/step Wall: 1016.34, 0.00308513/step, 0.154291 hours remaining, 239.933594 MB of memory in use. ENERGY: 319960 4016.9432 20485.0289 14616.2314 254.2369 -202563.6333 2729.3132 103.3345 0.0000 52201.7392 -108156.8060 300.0041 -160358.5452 -107796.9822 299.1068 -118.7577 -95.4859 764998.6992 -24.8979 -24.9103 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: 320000 -166.199 -12.0505 -99.5796 42.5545 -124.762 22.2391 -22.2443 -25.5733 176.05 GPRESSURE: 320000 -94.334 43.6109 -92.8848 -33.2398 -117.233 36.8962 75.8478 -40.5682 181.61 PRESSAVG: 320000 36.5914 -87.9643 -44.8221 -24.2291 -45.7808 12.3347 -7.79226 -56.0141 11.8884 GPRESSAVG: 320000 45.2531 -74.6212 -46.0987 -33.6988 -48.4039 16.7004 -4.95843 -48.8839 7.01757 TIMING: 320000 CPU: 1016.51, 0.00446284/step Wall: 1016.51, 0.00446284/step, 0.223142 hours remaining, 239.933594 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: 320000 4025.3596 20493.3286 14649.4982 263.2094 -202825.7923 3107.9196 106.8361 0.0000 52191.6763 -107987.9646 299.9463 -160179.6408 -107624.9191 299.9932 -38.3039 -9.9858 764623.1961 0.8997 1.2889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 PRESSURE: 320040 169.189 54.5548 94.8439 67.8698 -291.556 259.24 137.625 252.423 224.795 GPRESSURE: 320040 175.244 66.815 42.9658 21.0582 -232.811 324.43 -8.13755 294.018 233.467 PRESSAVG: 320040 148.069 -23.4675 -164.488 10.948 -133.103 129.428 -89.6221 92.8138 -13.5889 GPRESSAVG: 320040 143.409 -23.4037 -161.995 1.25839 -139.975 122.436 -87.1328 95.6286 -2.69059 TIMING: 320040 CPU: 1016.65, 0.00349431/step Wall: 1016.65, 0.00349431/step, 0.174677 hours remaining, 239.933594 MB of memory in use. ENERGY: 320040 4026.6483 20579.0614 14668.0215 239.6135 -202544.2576 2727.7050 111.9332 0.0000 52354.3108 -107836.9640 300.8809 -160191.2747 -107474.2751 300.8418 34.1429 58.6332 765490.0293 0.4591 0.2480 PRESSURE: 320080 -171.202 76.9738 -92.5181 46.485 216.391 -177.407 -44.5209 -99.6215 371.288 GPRESSURE: 320080 -101.056 87.1894 -92.7967 77.0029 222.049 -50.9033 -57.2036 -209.178 372.455 PRESSAVG: 320080 -19.6818 -55.7249 28.5177 -68.3839 34.5681 75.6601 78.1699 123.006 9.33344 GPRESSAVG: 320080 -20.7782 -52.3433 26.9884 -62.1143 44.4131 84.153 80.3441 116.313 0.0920733 TIMING: 320080 CPU: 1016.78, 0.00310985/step Wall: 1016.78, 0.00310985/step, 0.155423 hours remaining, 239.933594 MB of memory in use. ENERGY: 320080 4002.7276 20608.6529 14785.1942 277.2808 -202970.6639 2876.1698 119.9241 0.0000 52561.8114 -107738.9031 302.0735 -160300.7146 -107377.7778 301.0185 138.8254 164.4823 763962.4545 8.0733 7.9090 PRESSURE: 320120 -64.6834 257.347 92.2157 199.404 -450.338 80.0135 105.835 172.729 338.281 GPRESSURE: 320120 8.40031 172.046 -0.1076 263.851 -360.425 157.614 140.435 34.7128 256.092 PRESSAVG: 320120 58.3493 123.548 23.9106 81.0385 -98.7901 -95.5996 42.2194 -4.02748 39.5662 GPRESSAVG: 320120 62.0303 116.985 26.349 80.5171 -102.498 -112.696 57.0263 7.53826 40.7367 TIMING: 320120 CPU: 1016.9, 0.00309285/step Wall: 1016.9, 0.00309285/step, 0.154539 hours remaining, 239.933594 MB of memory in use. ENERGY: 320120 3996.7802 20576.3713 14729.9569 279.0913 -202846.7963 2942.2718 106.8601 0.0000 52436.7696 -107778.6951 301.3548 -160215.4648 -107405.1642 301.5168 -58.9132 -31.9773 764464.8889 -0.2915 0.0898 PRESSURE: 320160 -298.076 60.5142 96.9996 4.56889 -311.709 -207.328 72.067 -91.7523 -23.3262 GPRESSURE: 320160 -313.539 180.212 119.452 -78.5302 -193.631 -183.679 83.4769 31.7081 -49.5047 PRESSAVG: 320160 30.821 46.227 -63.4903 -12.3069 -39.2786 53.5555 -68.9547 161.69 21.6161 GPRESSAVG: 320160 28.6332 55.6398 -65.1066 -9.24751 -37.4407 65.9918 -83.1235 152.441 22.8591 TIMING: 320160 CPU: 1017.03, 0.00311388/step Wall: 1017.03, 0.00311388/step, 0.155556 hours remaining, 239.933594 MB of memory in use. ENERGY: 320160 4110.5785 20465.8833 14679.7583 252.4512 -202667.9096 2916.8788 103.5214 0.0000 52301.8007 -107837.0375 300.5792 -160138.8382 -107479.6409 301.1353 -211.0371 -185.5580 764847.8677 4.3862 4.6839 PRESSURE: 320200 -111.586 -24.4039 56.4802 -39.8294 233.837 -219.322 13.6662 -122.454 -102.796 GPRESSURE: 320200 -49.3823 -55.9449 90.4044 -43.1593 170.752 -217.654 26.1315 -138.876 -21.6633 PRESSAVG: 320200 -112.571 42.0948 -6.98984 11.8809 57.5519 -147.539 -48.084 -35.2119 4.36292 GPRESSAVG: 320200 -111.776 31.0268 -5.86234 13.2498 52.7283 -150.004 -43.9964 -28.5421 6.99499 TIMING: 320200 CPU: 1017.15, 0.00311838/step Wall: 1017.15, 0.00311838/step, 0.155746 hours remaining, 239.933594 MB of memory in use. ENERGY: 320200 4112.4005 20620.5297 14714.7237 250.4061 -202561.0963 2758.8931 123.5629 0.0000 52044.2147 -107936.3656 299.0988 -159980.5803 -107573.9799 300.1759 6.4851 33.2356 764950.1400 -16.8853 -17.3511 PRESSURE: 320240 102.537 -70.0508 -56.8525 -100.925 140.244 -271.183 -67.4008 -248.058 -295.86 GPRESSURE: 320240 35.8557 18.3437 20.7298 -106.29 202.387 -285.158 16.9521 -375.491 -188.267 PRESSAVG: 320240 19.2465 -120.504 -5.99001 -144.208 -31.0739 -173.804 -23.6128 -108.877 -76.6233 GPRESSAVG: 320240 13.0601 -118.745 -8.29749 -136.435 -24.567 -170.256 -30.9297 -112.752 -77.3067 TIMING: 320240 CPU: 1017.28, 0.00313681/step Wall: 1017.28, 0.00313681/step, 0.156632 hours remaining, 239.933594 MB of memory in use. ENERGY: 320240 3977.8930 20586.5621 14666.3570 244.8799 -202966.8535 2964.5978 121.9220 0.0000 52428.9010 -107975.7407 301.3096 -160404.6417 -107614.8957 300.5738 -17.6928 16.6588 763559.3859 -29.4836 -29.6045 PRESSURE: 320280 280.104 -76.835 14.7547 -53.6985 136.035 -6.35355 -4.49616 -96.8386 49.939 GPRESSURE: 320280 310.009 -162.832 6.9993 -43.6078 101.181 30.4708 79.8139 -125.822 110.751 PRESSAVG: 320280 -24.3514 -86.7982 85.1475 -94.3798 13.7422 -49.9843 73.6227 -92.3249 47.2466 GPRESSAVG: 320280 -19.0985 -90.1128 93.4959 -93.6307 7.3707 -49.9123 78.1585 -93.8964 47.2934 TIMING: 320280 CPU: 1017.4, 0.00310009/step Wall: 1017.4, 0.00310009/step, 0.154763 hours remaining, 239.933594 MB of memory in use. ENERGY: 320280 3876.4182 20568.3277 14668.8559 255.9719 -202781.7014 2840.8752 112.3304 0.0000 52458.1888 -108000.7332 301.4779 -160458.9221 -107629.5535 301.0430 155.3593 173.9804 763649.9844 12.2125 11.8552 LDB: ============= START OF LOAD BALANCING ============== 1030.6 LDB: ============== END OF LOAD BALANCING =============== 1030.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1030.6 PRESSURE: 320320 16.9471 -14.811 -198.444 44.8403 28.7109 196.562 -245.517 50.3532 284.409 GPRESSURE: 320320 87.2502 -0.444424 -202.998 50.8433 64.6497 225.569 -205.128 -115.929 238.951 PRESSAVG: 320320 141.006 -98.1619 -7.60531 -56.0234 -3.65262 -9.35246 -45.3051 -136.529 -47.1034 GPRESSAVG: 320320 140.094 -94.2038 -31.941 -71.1252 -1.06658 -9.37239 -42.1669 -138.456 -49.194 TIMING: 320320 CPU: 1017.53, 0.00315073/step Wall: 1017.53, 0.00315073/step, 0.157256 hours remaining, 240.058594 MB of memory in use. ENERGY: 320320 4073.1964 20688.3956 14672.8022 247.9800 -203251.4661 3015.5194 114.2404 0.0000 52368.6749 -108070.6572 300.9635 -160439.3321 -107699.5609 300.6480 110.0225 130.2836 762679.6805 30.0833 29.9445 PRESSURE: 320360 -268.446 -148.095 11.9912 -29.2659 -150.373 92.3443 -99.0052 25.3752 -45.4153 GPRESSURE: 320360 -330.337 -195.378 -52.8842 -2.722 -75.637 72.2694 -69.9345 106.856 30.7775 PRESSAVG: 320360 105.944 -77.4364 -16.8226 6.81166 1.22833 191.148 -109.19 80.6165 1.46165 GPRESSAVG: 320360 107.724 -75.484 1.28931 17.755 -3.58029 193.382 -111.024 91.3828 6.09864 TIMING: 320360 CPU: 1017.65, 0.00309502/step Wall: 1017.65, 0.00309502/step, 0.154441 hours remaining, 240.058594 MB of memory in use. ENERGY: 320360 3997.7834 20460.9082 14581.7179 244.3974 -202508.4768 2804.0580 115.4892 0.0000 52307.8127 -107996.3101 300.6137 -160304.1227 -107632.7799 300.3301 -154.7447 -125.0654 764591.6131 36.2113 36.7475 LDB: ============= START OF LOAD BALANCING ============== 1030.91 LDB: Largest compute 6972 load 0.029308 is 15.0% of average load 0.195942 LDB: Average compute 0.004401 is 2.2% of average load 0.195942 LDB: TIME 1030.91 LOAD: AVG 0.195942 MAX 0.217042 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.059 MB LDB: TIME 1030.91 LOAD: AVG 0.195942 MAX 0.217042 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.059 MB LDB: TIME 1030.91 LOAD: AVG 0.195942 MAX 0.217042 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.059 MB LDB: ============== END OF LOAD BALANCING =============== 1030.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1030.92 PRESSURE: 320400 172.209 -221.466 -163.597 -126.103 195.763 93.4017 -201.363 81.0965 -261.317 GPRESSURE: 320400 170.262 -170.943 -69.6799 -129.356 237.932 -36.5451 -267.205 124.286 -241.714 PRESSAVG: 320400 -39.9994 -182.735 82.7657 -70.1452 -5.45709 72.5368 8.72143 25.3346 67.8434 GPRESSAVG: 320400 -39.9058 -181.183 82.3335 -80.4761 -8.0538 59.6053 9.11761 15.6359 69.1687 TIMING: 320400 CPU: 1017.79, 0.00342523/step Wall: 1017.79, 0.00342522/step, 0.170881 hours remaining, 238.199219 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: 320400 4032.1497 20573.2051 14654.1548 253.7562 -202991.6868 3185.5632 108.3316 0.0000 52089.1063 -108095.4198 299.3568 -160184.5261 -107733.5618 300.2858 35.5515 55.4931 763674.0136 7.4623 7.0697 PRESSURE: 320440 -338.189 77.4137 -100.343 107.06 -59.9234 7.33303 -118.697 24.5643 74.0413 GPRESSURE: 320440 -218.789 15.1298 -19.605 74.9743 -35.4581 34.4476 -65.4866 41.2257 31.1619 PRESSAVG: 320440 -68.8729 -37.3188 -119.053 28.8041 30.6601 -3.90279 -145.093 8.36748 -36.5858 GPRESSAVG: 320440 -66.7497 -40.9861 -117.711 31.9422 37.7773 2.37973 -142.419 9.00406 -45.3382 TIMING: 320440 CPU: 1017.91, 0.00314475/step Wall: 1017.91, 0.00314475/step, 0.156853 hours remaining, 238.402344 MB of memory in use. ENERGY: 320440 3943.2689 20475.5595 14653.9214 239.2774 -202547.9339 2831.4964 120.8478 0.0000 52070.1469 -108213.4155 299.2479 -160283.5625 -107853.9555 299.8982 -108.0235 -74.3617 765343.7130 -24.9329 -24.7702 PRESSURE: 320480 -13.099 44.5885 -55.7746 43.3069 -43.1549 -30.8671 -54.9594 0.848558 4.39852 GPRESSURE: 320480 -45.3318 115.689 -16.6091 16.4891 -33.6553 -93.701 2.89185 65.3558 75.6493 PRESSAVG: 320480 47.6899 -51.8233 -62.6724 -36.3618 -92.3143 25.5394 -65.1094 53.5879 -65.9904 GPRESSAVG: 320480 38.283 -55.7236 -54.613 -27.1963 -89.7674 37.2214 -74.872 60.3247 -60.327 TIMING: 320480 CPU: 1018.04, 0.00311021/step Wall: 1018.04, 0.00311021/step, 0.155096 hours remaining, 238.402344 MB of memory in use. ENERGY: 320480 3929.1487 20536.5606 14616.8402 239.3825 -202781.3389 2904.3313 120.4673 0.0000 52304.8643 -108129.7440 300.5968 -160434.6083 -107752.9357 299.4749 -17.2851 -1.1126 763773.7486 -36.8716 -37.2705 PRESSURE: 320520 -105.784 -28.9249 6.76871 -21.5824 159.791 -276.366 -8.25328 -201.578 -114.119 GPRESSURE: 320520 -59.6664 58.2046 54.0318 -49.5664 208.597 -271.888 94.631 -34.4112 -116.136 PRESSAVG: 320520 23.6561 -97.8033 21.0143 -95.7874 104.165 16.4772 23.3986 65.0212 39.3981 GPRESSAVG: 320520 32.8613 -89.8264 15.8138 -103.909 97.2104 13.6103 12.5557 60.9391 36.097 TIMING: 320520 CPU: 1018.16, 0.00313118/step Wall: 1018.16, 0.00313118/step, 0.156107 hours remaining, 238.402344 MB of memory in use. ENERGY: 320520 4028.6474 20595.5864 14604.6209 264.5475 -202775.9432 2829.1208 112.6770 0.0000 52180.2048 -108160.5382 299.8804 -160340.7430 -107800.3583 300.2212 -20.0372 10.9317 762768.0312 55.7397 55.3896 PRESSURE: 320560 248.041 -177.014 -135.081 -147.586 235.699 105.547 -162.577 144.992 -410.322 GPRESSURE: 320560 259.257 -222.145 -62.3309 -157.057 253.555 88.4747 -157.021 66.2883 -371.223 PRESSAVG: 320560 -78.4762 -136.803 -69.6321 -113.568 69.0477 -1.32319 -118.239 58.773 -38.7374 GPRESSAVG: 320560 -85.3858 -126.527 -80.5233 -111.352 71.5832 -5.99214 -94.1098 53.1295 -32.2329 TIMING: 320560 CPU: 1018.29, 0.00312501/step Wall: 1018.29, 0.00312501/step, 0.155764 hours remaining, 238.402344 MB of memory in use. ENERGY: 320560 4037.3674 20589.5894 14635.3294 256.3156 -202622.9967 2828.6250 115.5025 0.0000 51967.4436 -108192.8238 298.6576 -160160.2673 -107832.3997 299.7262 24.4724 47.1961 763521.3513 -16.0553 -15.3451 PRESSURE: 320600 -363.651 24.6241 -62.894 20.3332 -281.922 -53.071 -48.267 -54.2192 -498.687 GPRESSURE: 320600 -324.212 -10.9922 -44.3605 50.6635 -223.94 1.91946 -135.838 -136.169 -518.165 PRESSAVG: 320600 31.3671 -41.1387 -76.8432 -31.3425 -34.3982 12.5323 -72.0433 39.4358 44.2379 GPRESSAVG: 320600 35.1461 -49.9939 -71.2259 -34.9149 -33.903 10.1396 -87.2128 46.5493 38.0078 TIMING: 320600 CPU: 1018.41, 0.00315732/step Wall: 1018.41, 0.00315732/step, 0.15734 hours remaining, 238.402344 MB of memory in use. ENERGY: 320600 3963.6383 20495.0561 14582.7005 250.8629 -202652.1817 2757.0461 124.8852 0.0000 52297.8034 -108180.1893 300.5562 -160477.9927 -107805.2418 299.2929 -381.4203 -355.4389 764239.7309 13.7356 13.0836 PRESSURE: 320640 220.264 370.075 -51.617 361.711 43.3131 -4.25432 -10.237 -61.9478 104.07 GPRESSURE: 320640 210.948 317.751 -9.00358 263.13 100.392 -7.53207 -43.5781 -19.1903 133.775 PRESSAVG: 320640 -51.2393 91.6311 -61.2266 88.1374 -29.8245 99.554 -47.7055 51.3537 31.9315 GPRESSAVG: 320640 -54.4749 86.1584 -59.4881 90.2603 -24.1953 106.253 -51.338 56.4376 30.0137 TIMING: 320640 CPU: 1018.54, 0.00317026/step Wall: 1018.54, 0.00317026/step, 0.157949 hours remaining, 238.402344 MB of memory in use. ENERGY: 320640 3936.3040 20651.3877 14681.9375 242.1559 -202680.7108 2820.1800 119.3994 0.0000 52076.3191 -108153.0271 299.2833 -160229.3462 -107792.0783 300.0678 122.5493 148.3719 763507.7835 -16.3774 -16.2188 PRESSURE: 320680 364.485 -57.6378 -49.1602 -75.6199 457.56 -143.808 31.7523 -182.071 135.599 GPRESSURE: 320680 385.77 -126.87 -3.82981 -157.473 469.246 -134.055 112.223 -29.8271 180.539 PRESSAVG: 320680 -20.1759 25.0272 -20.0989 8.69733 74.898 96.7941 44.4216 43.8767 -53.9092 GPRESSAVG: 320680 -18.4221 34.2986 -22.9892 7.98534 66.4637 94.4595 53.3097 37.9349 -49.306 TIMING: 320680 CPU: 1018.67, 0.00310136/step Wall: 1018.67, 0.00310136/step, 0.154482 hours remaining, 238.402344 MB of memory in use. ENERGY: 320680 3912.3769 20522.1351 14641.6321 260.5463 -203158.5286 3284.4159 110.1643 0.0000 52183.2378 -108244.0202 299.8978 -160427.2580 -107873.8531 299.7964 319.2148 345.1850 763479.4004 0.2710 -0.4215 PRESSURE: 320720 395.776 -135.702 -184.598 -148.042 301.843 114.314 -89.096 142.093 16.1645 GPRESSURE: 320720 466.676 -106.004 -164.91 -105.813 280.366 78.2354 -4.38005 169.336 51.0593 PRESSAVG: 320720 28.5705 -21.4184 -114.086 -42.5587 -86.7981 36.7786 -15.8197 19.8444 16.2315 GPRESSAVG: 320720 28.1293 -31.798 -120.169 -38.0159 -80.945 33.7076 -2.11903 21.1851 10.3812 TIMING: 320720 CPU: 1018.79, 0.00311049/step Wall: 1018.79, 0.00311048/step, 0.154902 hours remaining, 238.402344 MB of memory in use. ENERGY: 320720 3986.5494 20396.1170 14645.0610 228.5793 -203350.5619 3390.4707 113.7257 0.0000 52249.2862 -108340.7725 300.2774 -160590.0587 -107968.7740 300.0047 237.9281 266.0336 763759.7317 -13.9987 -14.1448 PRESSURE: 320760 196.96 59.9828 -54.7743 89.0584 -276.656 72.0942 -65.3022 134.01 -176.865 GPRESSURE: 320760 171.915 -47.6456 -44.0388 38.1445 -187.447 85.9878 -174.857 108.041 -160.666 PRESSAVG: 320760 89.5138 -42.198 -55.6222 -32.0383 34.5727 -47.4654 -8.83606 0.539774 -67.4839 GPRESSAVG: 320760 87.678 -29.0044 -57.4491 -34.488 31.0124 -40.6286 -19.3301 -1.83971 -62.8463 TIMING: 320760 CPU: 1018.91, 0.00313026/step Wall: 1018.91, 0.00313026/step, 0.155852 hours remaining, 238.402344 MB of memory in use. ENERGY: 320760 3965.9754 20501.0263 14711.2249 247.3290 -202882.2288 2931.6931 111.4115 0.0000 52055.2689 -108358.2997 299.1623 -160413.5685 -107986.3757 299.2170 -85.5204 -58.7329 764751.5469 18.8676 18.6147 PRESSURE: 320800 -148.105 69.8747 -28.0337 100.266 -313.756 -82.1431 -70.981 -30.9118 241.422 GPRESSURE: 320800 -54.925 53.8872 -47.0505 -21.4509 -319.327 -1.16635 -116.31 7.02215 243.355 PRESSAVG: 320800 16.089 -28.0169 -10.787 6.32559 -129.517 -20.84 -53.7782 39.2123 -8.57906 GPRESSAVG: 320800 13.5957 -33.0444 -4.79851 -1.0043 -127.61 -17.5713 -52.1096 41.8658 -9.09605 TIMING: 320800 CPU: 1019.04, 0.00309316/step Wall: 1019.04, 0.00309316/step, 0.153971 hours remaining, 238.402344 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: 320800 3959.4536 20426.7404 14671.0170 253.2054 -202997.0587 3045.6671 115.1876 0.0000 52200.0637 -108325.7239 299.9945 -160525.7876 -107968.3345 299.0891 -73.4798 -43.6324 765080.2820 -40.6691 -41.0368 PRESSURE: 320840 213.397 -315.873 -45.6645 -315.38 18.8953 -67.9174 -115.965 -4.54185 121.049 GPRESSURE: 320840 267.051 -187.785 -19.2693 -249.89 -19.7125 -98.7023 -35.8462 41.8972 179.415 PRESSAVG: 320840 -91.5998 -53.6893 -102.61 -37.147 26.406 -123.878 -156.068 -64.8253 21.6993 GPRESSAVG: 320840 -90.4939 -46.4642 -100.319 -28.2588 20.889 -137.905 -162.739 -67.3651 28.7304 TIMING: 320840 CPU: 1019.16, 0.00311256/step Wall: 1019.16, 0.00311256/step, 0.154902 hours remaining, 238.402344 MB of memory in use. ENERGY: 320840 3941.9739 20612.1399 14658.2497 264.9358 -203519.0966 3343.2592 112.5477 0.0000 52252.4647 -108333.5257 300.2956 -160585.9904 -107968.1310 299.3760 117.7802 142.2514 764595.7401 -14.4981 -13.6248 PRESSURE: 320880 -179.234 190.473 -25.6974 178.605 -225.577 25.5844 -118.655 48.9675 90.8314 GPRESSURE: 320880 -197.695 132.828 26.1531 101.828 -178.89 14.4876 -127.705 90.68 144.33 PRESSAVG: 320880 109.435 -43.0279 3.95754 -51.302 60.6356 -18.9963 -95.4125 35.3408 23.5326 GPRESSAVG: 320880 114.954 -49.4304 2.2 -62.5209 63.3301 -8.14154 -91.6715 32.9966 14.5167 TIMING: 320880 CPU: 1019.29, 0.00310126/step Wall: 1019.29, 0.00310126/step, 0.154305 hours remaining, 238.402344 MB of memory in use. ENERGY: 320880 3919.0771 20644.5566 14583.1080 237.3611 -203154.2196 2993.7238 114.0282 0.0000 52256.4840 -108405.8809 300.3187 -160662.3649 -108055.1093 299.6430 -104.6601 -77.4185 765030.3353 64.5344 64.2669 PRESSURE: 320920 -298.842 0.422795 56.9027 -35.2862 84.0052 -36.617 38 -114.473 91.6472 GPRESSURE: 320920 -245.971 19.5949 49.3804 59.1182 84.5736 -45.8305 -128.772 -131.531 119.29 PRESSAVG: 320920 -32.1456 106.092 -28.8886 82.4449 12.7113 -53.2878 -73.2209 -69.0719 16.0966 GPRESSAVG: 320920 -30.5206 113.068 -33.1865 87.657 12.8034 -56.5546 -74.6563 -63.8858 15.2294 TIMING: 320920 CPU: 1019.41, 0.00308837/step Wall: 1019.41, 0.00308837/step, 0.153629 hours remaining, 238.402344 MB of memory in use. ENERGY: 320920 4088.3816 20597.2282 14737.9372 248.7464 -203314.1461 3181.6967 108.4551 0.0000 52065.2940 -108286.4068 299.2200 -160351.7009 -107920.6964 299.7781 -41.0631 -14.0360 765101.9872 -1.1126 -0.8293 PRESSURE: 320960 -81.5184 253.099 -72.0092 182.914 -118.201 -37.4899 -49.6616 -148.145 -506.437 GPRESSURE: 320960 -36.1602 193.719 -142.396 139.365 -143.374 -128.621 50.4757 -98.2618 -461.869 PRESSAVG: 320960 8.29141 157.481 -34.7564 106.271 -50.5001 -30.4741 -35.5451 -139.16 -16.4046 GPRESSAVG: 320960 2.59614 146.373 -28.1043 100.327 -49.262 -30.587 -29.8108 -142.595 -13.5031 TIMING: 320960 CPU: 1019.53, 0.00309685/step Wall: 1019.53, 0.00309685/step, 0.154017 hours remaining, 238.402344 MB of memory in use. ENERGY: 320960 4010.9683 20589.1736 14655.1735 248.5922 -203045.6948 2920.7382 120.1758 0.0000 52170.7818 -108330.0915 299.8262 -160500.8733 -107969.1301 299.8632 -235.3855 -213.8009 765130.2534 -19.5378 -20.0563 PRESSURE: 321000 -105.546 2.46513 -74.8182 -47.483 -128.586 49.3468 -73.3246 -17.5967 279.524 GPRESSURE: 321000 -117.273 77.5307 -41.9212 23.7245 -78.7757 33.4345 117.42 -55.799 317.46 PRESSAVG: 321000 17.6697 73.502 6.95194 7.69077 -28.3861 58.8239 23.6716 -38.8748 -97.2288 GPRESSAVG: 321000 18.8147 73.7899 5.7801 21.9328 -30.0561 57.8365 22.9137 -39.7484 -95.304 TIMING: 321000 CPU: 1019.66, 0.00317908/step Wall: 1019.66, 0.00317908/step, 0.158071 hours remaining, 238.402344 MB of memory in use. ENERGY: 321000 4022.1910 20580.7380 14619.4262 255.3971 -202790.6147 3002.3241 115.8223 0.0000 52007.3196 -108187.3963 298.8868 -160194.7159 -107832.3482 299.8874 15.1305 40.4703 765638.8729 -35.9817 -35.5152 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 -37.3677 -12.3933 88.2387 -43.072 -308.849 -1.98665 64.4986 9.22434 -9.25428 GPRESSURE: 321040 -9.62584 -50.4476 115.202 -79.8061 -250.551 24.5175 -12.1922 71.0435 -18.1671 PRESSAVG: 321040 -31.9453 58.8973 62.0914 23.2532 33.3409 -11.7153 45.7164 -19.8464 47.5424 GPRESSAVG: 321040 -37.7259 63.6098 58.7988 15.8786 38.393 -14.7767 44.3176 -11.1611 47.0886 TIMING: 321040 CPU: 1019.9, 0.00601067/step Wall: 1019.9, 0.00601067/step, 0.298797 hours remaining, 238.402344 MB of memory in use. ENERGY: 321040 4036.1358 20537.1349 14705.4747 246.0484 -202658.5073 2875.2392 117.5608 0.0000 51887.4192 -108253.4944 298.1977 -160140.9136 -107893.2768 299.4526 -118.4903 -92.7813 765839.4566 16.3127 15.9186 PRESSURE: 321080 -69.7009 -193.132 290.28 -158.053 177.015 -17.3128 241.936 -13.307 -203.763 GPRESSURE: 321080 -50.2489 -25.217 135.955 -17.2432 135.305 -72.3752 216.662 -38.5357 -127.84 PRESSAVG: 321080 -13.7728 7.8928 61.6764 10.7747 -75.2759 2.00972 28.6126 10.7451 -50.0938 GPRESSAVG: 321080 -6.06872 -5.61071 64.1428 19.5602 -84.9592 0.662915 29.6577 5.02138 -48.4762 TIMING: 321080 CPU: 1020.03, 0.00311972/step Wall: 1020.03, 0.00311972/step, 0.15505 hours remaining, 238.402344 MB of memory in use. ENERGY: 321080 3967.7956 20377.0472 14664.8985 259.1170 -202744.9234 2947.7431 115.6411 0.0000 52189.4763 -108223.2047 299.9336 -160412.6810 -107861.7550 298.8507 -32.1493 -14.2611 765041.4259 -46.3808 -46.5014 PRESSURE: 321120 159.315 201.129 -88.5395 254.153 -37.1705 153.266 -135.542 97.8773 -91.5491 GPRESSURE: 321120 120.178 71.7305 -187.293 149.832 94.6264 167.555 -114.18 21.9242 -98.9355 PRESSAVG: 321120 -20.774 -138.58 17.2731 -86.5141 -12.3098 23.7376 -37.0796 -13.7318 33.2929 GPRESSAVG: 321120 -23.792 -133.403 14.9824 -91.2147 -5.47379 22.1516 -39.5717 -15.2018 29.184 TIMING: 321120 CPU: 1020.15, 0.00311289/step Wall: 1020.15, 0.00311289/step, 0.154676 hours remaining, 238.402344 MB of memory in use. ENERGY: 321120 3959.6168 20535.8373 14679.8559 231.7511 -202966.3670 3061.1412 113.2481 0.0000 52086.1035 -108298.8130 299.3396 -160384.9165 -107942.3941 299.2425 10.1984 38.6231 764696.3063 0.0697 -0.0272 PRESSURE: 321160 114.863 -32.4507 -173.666 -12.0191 404.311 120.566 -177.252 37.2203 14.8492 GPRESSURE: 321160 255.7 107.349 -157.189 -42.2723 332.191 125.368 -105.951 88.043 10.1191 PRESSAVG: 321160 79.9306 60.9313 -60.2484 100.21 60.0804 111.239 -87.922 42.6958 23.8598 GPRESSAVG: 321160 83.1177 58.1803 -55.2265 95.905 61.8024 117.17 -85.1582 42.1501 19.1563 TIMING: 321160 CPU: 1020.28, 0.00314297/step Wall: 1020.28, 0.00314297/step, 0.156136 hours remaining, 238.402344 MB of memory in use. ENERGY: 321160 4017.6296 20654.8563 14698.7431 250.6474 -203461.3635 3367.9561 118.9277 0.0000 52048.6242 -108303.9790 299.1242 -160352.6032 -107935.8169 299.4513 178.0077 199.3368 763640.2091 54.6236 54.6921 PRESSURE: 321200 149.377 -57.827 -290.408 -59.7735 -113.512 197.64 -259.288 90.8548 240.072 GPRESSURE: 321200 239.301 -4.99997 -294.291 -72.338 -32.7793 196.36 -227.336 -41.083 152.857 PRESSAVG: 321200 129.645 -94.0777 -93.5757 -81.885 -93.6873 88.2435 -80.4455 -21.8138 -34.5036 GPRESSAVG: 321200 128.976 -83.1805 -96.1197 -78.562 -97.5376 73.9897 -82.0079 -17.4664 -28.8367 TIMING: 321200 CPU: 1020.4, 0.00313499/step Wall: 1020.4, 0.00313499/step, 0.155705 hours remaining, 238.402344 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: 321200 3902.7299 20551.7498 14673.1063 259.7651 -203110.7345 3073.1682 119.7795 0.0000 52193.5713 -108336.8643 299.9572 -160530.4356 -107969.0722 299.6975 91.9788 119.7931 764597.8646 0.4848 0.8672 PRESSURE: 321240 -341.47 369.155 -308.638 363.748 -275.037 -235.023 -238.289 -302.038 -217.366 GPRESSURE: 321240 -202.137 390.94 -323.899 369.612 -358.438 -153.776 -224.602 -462.048 -219.009 PRESSAVG: 321240 77.6598 218.164 -108.234 209.959 -54.3777 -23.3648 -55.7396 -120.509 14.6078 GPRESSAVG: 321240 78.0831 213.24 -108.003 202.519 -61.407 -2.56166 -57.0531 -126.89 18.0358 TIMING: 321240 CPU: 1020.53, 0.00313668/step Wall: 1020.53, 0.00313667/step, 0.155753 hours remaining, 238.402344 MB of memory in use. ENERGY: 321240 3987.2465 20574.6561 14696.8647 233.0882 -202662.6345 2698.6482 118.3025 0.0000 52093.3380 -108260.4903 299.3811 -160353.8283 -107896.8336 299.8708 -277.9574 -259.8612 764100.6567 12.6300 11.5706 PRESSURE: 321280 30.892 103.839 -165.262 126.36 -376.748 7.19161 -100.633 -2.61741 -197.198 GPRESSURE: 321280 -15.9891 71.3539 -200.593 56.8653 -233.387 -0.209005 -121.499 33.887 -220.467 PRESSAVG: 321280 -28.1122 15.7683 -147.377 26.2272 -55.3169 -154.538 -69.2414 -187.757 -26.8772 GPRESSAVG: 321280 -31.5343 18.1251 -149.109 38.1766 -43.6095 -159.932 -70.8627 -186.266 -32.3286 TIMING: 321280 CPU: 1020.65, 0.00309941/step Wall: 1020.65, 0.00309941/step, 0.153868 hours remaining, 238.402344 MB of memory in use. ENERGY: 321280 4006.1359 20520.0127 14646.5959 267.0036 -202870.4731 2947.1199 122.6215 0.0000 52043.2762 -108317.7074 299.0934 -160360.9836 -107961.6129 299.2308 -181.0178 -156.6146 764668.4167 -36.7688 -35.8241 PRESSURE: 321320 -496.012 -62.6799 -96.697 -52.9801 -204.795 -29.8065 -84.2711 -6.65802 -469.338 GPRESSURE: 321320 -392.51 -107.446 -191.926 5.86897 -258.978 84.4201 71.9972 15.0801 -452.68 PRESSAVG: 321320 -30.3017 71.8802 -82.3097 84.0221 -62.4084 19.3542 -44.6778 24.1481 51.34 GPRESSAVG: 321320 -29.1425 71.9996 -77.4005 73.3245 -63.6672 23.0685 -49.9968 28.8519 51.0801 TIMING: 321320 CPU: 1020.78, 0.00308648/step Wall: 1020.78, 0.00308648/step, 0.153192 hours remaining, 238.402344 MB of memory in use. ENERGY: 321320 4023.2037 20570.4488 14711.8656 249.6418 -202765.6415 2669.3792 128.7553 0.0000 52030.4920 -108381.8551 299.0200 -160412.3471 -108020.5372 299.1154 -390.0481 -368.0560 764703.3282 -13.7900 -13.9099 PRESSURE: 321360 161.127 100.766 21.4717 137.211 -14.534 29.8895 -16.9425 59.0164 191.825 GPRESSURE: 321360 120.469 19.288 47.6221 214.32 99.7068 98.1033 -102.656 50.0375 199.845 PRESSAVG: 321360 55.5984 33.1175 -0.783149 57.349 -50.5144 -44.8406 -14.32 -3.9013 23.6475 GPRESSAVG: 321360 59.8386 36.1287 -6.01445 62.2715 -55.5634 -48.6052 -14.8522 -9.54928 23.908 TIMING: 321360 CPU: 1020.9, 0.00309926/step Wall: 1020.9, 0.00309926/step, 0.153792 hours remaining, 238.402344 MB of memory in use. ENERGY: 321360 3984.6420 20502.0567 14682.0757 230.9289 -203014.0873 3013.0950 113.4032 0.0000 52105.3123 -108382.5737 299.4499 -160487.8859 -108011.2271 299.6242 112.8060 140.0070 763997.2606 9.5772 9.3944 PRESSURE: 321400 -136.348 59.5227 -212.415 71.0732 196.814 53.9273 -193.27 73.3959 209.746 GPRESSURE: 321400 -53.4603 -14.6376 -178.763 70.3091 231.449 50.1294 -136.216 -4.44461 162.77 PRESSAVG: 321400 -3.46285 18.9637 50.9165 40.7562 -1.05627 -21.8704 31.722 -5.28741 38.0224 GPRESSAVG: 321400 -8.96054 13.0197 52.8306 39.2069 8.13495 -29.1288 37.1374 3.52707 36.1346 TIMING: 321400 CPU: 1021.02, 0.00312206/step Wall: 1021.02, 0.00312206/step, 0.154889 hours remaining, 238.402344 MB of memory in use. ENERGY: 321400 3991.2480 20479.0357 14750.0489 246.5917 -202698.2655 2764.5782 103.7423 0.0000 51911.2302 -108451.7904 298.3346 -160363.0206 -108087.3472 299.1556 90.0708 113.5862 763911.0891 11.1678 11.7697 PRESSURE: 321440 -120.213 -171.541 199.685 -117.407 65.5837 -48.2949 286.812 -47.3341 -53.5491 GPRESSURE: 321440 -113.54 -29.9948 80.4549 -16.4691 131.266 49.1416 205.712 -37.3268 -62.4902 PRESSAVG: 321440 -185.592 -6.46867 62.6991 25.3302 90.9734 16.8682 115.926 32.3178 4.2488 GPRESSAVG: 321440 -187.509 3.33637 60.867 32.6072 83.6041 23.334 112.448 21.8348 13.4118 TIMING: 321440 CPU: 1021.15, 0.00310288/step Wall: 1021.15, 0.00310288/step, 0.153903 hours remaining, 238.402344 MB of memory in use. ENERGY: 321440 3943.1501 20488.5372 14645.4635 238.0264 -202582.2279 2951.3828 115.7109 0.0000 51749.1338 -108450.8233 297.4030 -160199.9570 -108103.8299 298.0040 -36.0595 -14.9217 764877.6834 -30.1233 -30.1644 PRESSURE: 321480 -291.537 -29.3084 -333.876 -0.112254 336.119 -232.613 -190.288 -269.175 -138.247 GPRESSURE: 321480 -279.997 -109.232 -368.142 81.9323 306.936 -206.897 17.386 -308.251 -32.0217 PRESSAVG: 321480 -95.0768 -23.3201 -197.243 18.3222 65.9162 -76.5167 -78.2015 -95.3517 -25.7445 GPRESSAVG: 321480 -94.2765 -28.8997 -196.222 5.84219 68.9957 -75.7808 -69.1573 -93.9138 -29.032 TIMING: 321480 CPU: 1021.27, 0.00310442/step Wall: 1021.27, 0.00310442/step, 0.153945 hours remaining, 238.402344 MB of memory in use. ENERGY: 321480 3937.9346 20428.9298 14703.9377 244.2394 -202685.5938 2828.1189 116.6021 0.0000 52094.6509 -108331.1804 299.3887 -160425.8313 -107960.5458 298.7939 -31.2213 -1.6942 765373.8194 -18.3017 -18.1043 PRESSURE: 321520 96.7926 151.706 53.9601 170.872 204.733 6.91933 123.414 -38.9461 192.979 GPRESSURE: 321520 149.561 138.985 -33.7958 168.27 215.412 44.69 6.61505 -94.9356 195.045 PRESSAVG: 321520 -97.0214 -29.5598 -9.05014 -5.5972 170.112 -127.691 101.102 -169.8 0.235994 GPRESSAVG: 321520 -95.1476 -41.1836 -18.1067 8.82898 171.861 -131.067 96.6494 -173.246 -2.71843 TIMING: 321520 CPU: 1021.4, 0.0031334/step Wall: 1021.4, 0.0031334/step, 0.155347 hours remaining, 238.402344 MB of memory in use. ENERGY: 321520 4030.0098 20508.3937 14636.0491 246.9652 -203143.8704 2963.6914 108.0373 0.0000 52243.4923 -108407.2314 300.2441 -160650.7238 -108035.3982 299.3563 164.8349 186.6726 765031.5363 24.4420 24.6648 PRESSURE: 321560 -259.445 -7.25112 -254.304 -9.26045 -480.626 169.869 -256.75 107.78 267.381 GPRESSURE: 321560 -268.43 21.4156 -190.538 -103.119 -326.076 117.352 -195.454 -28.5872 202.5 PRESSAVG: 321560 -8.00543 -37.6411 -41.5266 -33.7868 -43.2921 88.9011 -11.775 35.7976 15.8785 GPRESSAVG: 321560 -8.17121 -25.758 -36.4593 -40.7979 -45.1183 88.7517 -5.08434 43.6236 18.9069 TIMING: 321560 CPU: 1021.52, 0.00315141/step Wall: 1021.52, 0.00315141/step, 0.156205 hours remaining, 238.402344 MB of memory in use. ENERGY: 321560 4020.9160 20566.5186 14700.9364 240.3523 -202935.3096 2877.6839 115.1136 0.0000 52057.1644 -108356.6245 299.1732 -160413.7889 -108002.2643 299.4115 -157.5633 -130.6687 764956.6056 -11.8064 -11.4609 PRESSURE: 321600 240.705 -11.2544 -97.7556 -31.1428 98.5363 -40.7367 -142.367 -72.5268 -7.98546 GPRESSURE: 321600 215.781 -1.18733 -171.871 45.3032 139.04 43.5802 -105.618 45.9125 26.0412 PRESSAVG: 321600 22.8841 44.4993 -49.6648 32.5274 -11.9917 142.693 -75.9061 98.1227 -18.6977 GPRESSAVG: 321600 21.5433 45.625 -40.8335 31.0398 -11.5088 135.581 -90.0658 101.31 -17.5359 TIMING: 321600 CPU: 1021.65, 0.0031586/step Wall: 1021.65, 0.0031586/step, 0.156526 hours remaining, 238.402344 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: 321600 3998.9272 20549.8139 14738.0361 243.8240 -203188.1669 3284.0045 121.3074 0.0000 51895.7483 -108356.5053 298.2456 -160252.2537 -108000.9873 298.7769 110.4187 126.9543 763640.7142 -2.6017 -2.5004 PRESSURE: 321640 -319.15 -131.73 99.6377 -100.433 -273.188 229.003 49.8343 200.088 83.345 GPRESSURE: 321640 -222.683 -105.562 173.596 -105.841 -274.699 143.557 52.0992 76.8366 86.1772 PRESSAVG: 321640 66.4429 -65.2585 42.2767 -63.7558 -62.6853 89.8485 -5.18803 53.0828 87.6679 GPRESSAVG: 321640 67.244 -70.1105 36.2684 -61.3666 -64.2738 94.3116 -0.2176 51.7471 88.6951 TIMING: 321640 CPU: 1021.77, 0.00311468/step Wall: 1021.77, 0.00311468/step, 0.154315 hours remaining, 238.402344 MB of memory in use. ENERGY: 321640 4030.3756 20400.4202 14730.8143 252.5179 -202830.2501 2878.3984 131.3039 0.0000 51941.5915 -108464.8283 298.5090 -160406.4198 -108101.0216 299.1654 -169.6640 -137.0683 764910.7788 30.4752 30.5551 PRESSURE: 321680 -118.664 104.408 285.216 115.918 -101.562 98.5362 226.7 163.158 143.758 GPRESSURE: 321680 -50.6305 97.2842 264.038 -18.6213 -83.4063 159.581 164.973 110.723 139.082 PRESSAVG: 321680 -29.7422 -63.2199 70.4868 -35.9322 -4.27021 18.4939 11.4232 27.7021 1.899 GPRESSAVG: 321680 -29.1176 -64.0755 74.5955 -34.7782 -4.9379 19.2824 20.4737 22.6463 2.06463 TIMING: 321680 CPU: 1021.9, 0.00313957/step Wall: 1021.9, 0.00313957/step, 0.155513 hours remaining, 238.402344 MB of memory in use. ENERGY: 321680 3974.0446 20494.0084 14648.5824 241.0111 -203025.7261 2910.8053 124.9229 0.0000 52119.3492 -108513.0021 299.5306 -160632.3513 -108159.5678 299.0074 -25.4894 1.6818 763784.1411 -10.7045 -10.6636 PRESSURE: 321720 123.739 103.965 15.4913 88.0325 97.2767 84.0652 45.3635 201.535 -122.465 GPRESSURE: 321720 123.595 190.188 119.187 209.627 199.701 56.5537 -75.1434 208.162 -140.462 PRESSAVG: 321720 40.1763 -26.2023 195.143 -18.7691 -37.1024 -60.3631 182.265 41.0779 -53.0799 GPRESSAVG: 321720 36.5789 -27.9054 186.798 -12.1808 -36.6381 -51.7207 173.246 45.6871 -49.5965 TIMING: 321720 CPU: 1022.02, 0.00310116/step Wall: 1022.02, 0.00310116/step, 0.153576 hours remaining, 238.402344 MB of memory in use. ENERGY: 321720 3962.9256 20566.6459 14689.4340 236.1275 -203164.0757 2967.0619 121.2606 0.0000 52005.4501 -108615.1700 298.8760 -160620.6201 -108257.0392 299.1197 32.8503 60.9447 763332.8996 -16.6687 -16.5519 PRESSURE: 321760 472.954 -119.744 174.013 -134.277 -30.0309 -192.108 220.059 -29.8631 258.387 GPRESSURE: 321760 513.799 -238.659 191.578 -139.78 -15.5253 -312.917 171.293 32.0098 280.509 PRESSAVG: 321760 -31.7988 51.0727 57.8476 25.1314 112.535 -170.703 99.2465 -26.6888 -47.6324 GPRESSAVG: 321760 -24.1608 40.6454 56.1967 16.5045 113.001 -168.511 104.589 -32.3909 -54.7533 TIMING: 321760 CPU: 1022.15, 0.00311837/step Wall: 1022.15, 0.00311837/step, 0.154394 hours remaining, 238.402344 MB of memory in use. ENERGY: 321760 3984.4064 20494.7274 14781.9689 258.6462 -203036.7367 2908.7474 118.4732 0.0000 51858.4134 -108631.3538 298.0310 -160489.7672 -108278.3765 297.8038 233.7700 259.5942 763494.6327 11.0347 11.3623 PRESSURE: 321800 67.2038 -188.651 -113.858 -174.035 166.572 -90.0731 -111.784 72.3711 364.113 GPRESSURE: 321800 30.2163 -121.999 -116.786 -11.1468 233.844 -71.9718 -65.4495 156.316 421.768 PRESSAVG: 321800 -67.4123 -39.4267 8.8371 -38.5113 -68.3533 -140.462 29.2824 21.749 49.2729 GPRESSAVG: 321800 -72.0863 -16.4593 9.31618 -42.5787 -66.536 -143.592 31.9275 26.6577 51.9577 TIMING: 321800 CPU: 1022.27, 0.00309926/step Wall: 1022.27, 0.00309926/step, 0.153413 hours remaining, 238.402344 MB of memory in use. ENERGY: 321800 3961.5450 20444.6028 14635.0964 250.0197 -203094.6752 3107.9778 108.3694 0.0000 51875.1856 -108711.8785 298.1274 -160587.0641 -108348.7732 298.4571 199.2961 228.6096 761853.3712 -28.8309 -28.8882 PRESSURE: 321840 -64.6655 22.8869 177.928 62.6343 -198.935 -202.175 178.207 -124.51 -424.027 GPRESSURE: 321840 -30.0975 -38.8686 157.041 222.892 -275.93 -279.192 33.5921 -111.549 -300.968 PRESSAVG: 321840 5.09045 24.8112 -21.8174 60.0678 10.5435 -170.529 -22.6275 -48.3163 18.3548 GPRESSAVG: 321840 6.80756 11.8674 -14.9176 63.0916 8.56143 -172.599 -34.3978 -49.7719 19.2468 TIMING: 321840 CPU: 1022.4, 0.00315115/step Wall: 1022.4, 0.00315115/step, 0.155947 hours remaining, 238.402344 MB of memory in use. ENERGY: 321840 3998.9861 20580.5824 14645.9152 249.6521 -202997.6949 2704.5130 102.5649 0.0000 51994.7818 -108720.6995 298.8147 -160715.4813 -108359.7397 299.1195 -229.2091 -202.3320 763857.4898 11.3296 11.5386 PRESSURE: 321880 -72.4425 179.945 -81.6419 217.395 -362.781 137.293 -69.2457 169.365 -124.872 GPRESSURE: 321880 -57.2874 152.545 -150.892 216.705 -284.318 143.017 -14.2845 192.308 -130.501 PRESSAVG: 321880 9.09283 97.0846 -20.5665 136.302 -84.3233 32.2718 -15.7926 88.0429 -41.7999 GPRESSAVG: 321880 5.27338 98.1332 -24.6575 137.842 -77.3845 34.776 -6.97074 80.3319 -45.5452 TIMING: 321880 CPU: 1022.52, 0.00310226/step Wall: 1022.52, 0.00310226/step, 0.153493 hours remaining, 238.402344 MB of memory in use. ENERGY: 321880 3972.8222 20369.4276 14721.6301 232.4753 -202616.0091 2426.6675 116.1236 0.0000 52056.1973 -108720.6655 299.1677 -160776.8628 -108355.0106 299.1268 -186.6982 -157.3687 764552.3241 -39.0101 -39.2188 PRESSURE: 321920 -319.996 40.0971 -26.2769 34.5127 -593.462 186.73 -33.1865 174.825 61.1769 GPRESSURE: 321920 -271.646 58.3565 16.4224 28.7814 -551.342 185.172 78.44 106.23 38.2362 PRESSAVG: 321920 19.2665 31.372 -70.6339 44.5078 22.1569 17.1813 -59.554 26.3732 -27.3582 GPRESSAVG: 321920 23.8577 41.8336 -74.2275 47.144 16.1553 11.8821 -51.1306 24.4386 -25.251 TIMING: 321920 CPU: 1022.65, 0.00311786/step Wall: 1022.65, 0.00311786/step, 0.15423 hours remaining, 238.402344 MB of memory in use. ENERGY: 321920 4029.2247 20544.1029 14619.9679 258.3420 -203066.8412 2932.8431 117.4032 0.0000 51843.8430 -108721.1145 297.9473 -160564.9574 -108363.9743 299.0327 -284.0939 -261.5839 763362.4454 4.6884 4.9207 PRESSURE: 321960 -452.718 -0.489812 -67.6048 -54.3064 -207.467 41.5328 -84.9216 4.2808 -217.061 GPRESSURE: 321960 -423.552 25.0686 -33.1927 -69.0903 -142.121 -45.6971 -64.3433 93.203 -236.883 PRESSAVG: 321960 -104.309 67.8454 -26.1545 42.6263 55.4302 16.7389 -39.6401 -7.221 22.0479 GPRESSAVG: 321960 -110.37 66.0105 -22.6776 27.8134 62.0276 17.647 -52.0848 -0.952207 21.5748 TIMING: 321960 CPU: 1022.77, 0.00311423/step Wall: 1022.77, 0.00311423/step, 0.154016 hours remaining, 238.402344 MB of memory in use. ENERGY: 321960 4017.9521 20675.7949 14651.7296 239.5325 -203051.7509 2831.1225 113.3071 0.0000 51809.5061 -108712.8062 297.7499 -160522.3122 -108361.6118 298.4349 -292.4153 -267.5186 763222.0949 -8.9438 -8.9226 PRESSURE: 322000 -145.298 175.979 -18.9695 109.823 -153.277 -6.90567 -45.1413 -55.1772 -10.2418 GPRESSURE: 322000 -111.655 135.554 -95.2294 40.2799 -97.8152 -89.9235 51.132 -11.493 -13.8211 PRESSAVG: 322000 -48.4611 36.7411 1.81245 -33.2388 201.643 134.682 -19.7798 90.4104 30.3933 GPRESSAVG: 322000 -37.1981 38.8795 8.60286 -23.416 189.124 133.814 -19.9412 92.1666 33.1787 TIMING: 322000 CPU: 1022.9, 0.00316302/step Wall: 1022.9, 0.00316301/step, 0.156393 hours remaining, 238.402344 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: 322000 3979.0336 20619.7256 14626.1870 235.6790 -203137.9381 2773.5127 112.5806 0.0000 52091.1146 -108700.1050 299.3684 -160791.2196 -108336.8168 299.1984 -102.9391 -74.4305 762612.2032 61.1917 61.7014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 322000 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: 322040 124.575 15.1106 41.1381 -26.3299 346.881 252.247 8.02346 246.932 -3.0884 GPRESSURE: 322040 176.14 9.95811 42.7953 48.9469 309.68 200.443 -111.235 203.293 77.6673 PRESSAVG: 322040 -95.5002 148.142 -39.2386 91.3821 38.2358 24.8577 -69.9205 -14.5989 -19.4589 GPRESSAVG: 322040 -99.1134 132.349 -50.5662 97.3597 46.5124 23.0774 -77.0914 -13.5664 -24.1574 TIMING: 322040 CPU: 1023.12, 0.00557675/step Wall: 1023.12, 0.00557675/step, 0.275677 hours remaining, 238.402344 MB of memory in use. ENERGY: 322040 3914.2643 20435.3038 14617.2865 251.5060 -202994.3361 2941.3172 113.5422 0.0000 51881.1162 -108840.0001 298.1615 -160721.1162 -108465.6450 298.5726 156.1225 187.8288 763244.5373 -25.5744 -25.5862 PRESSURE: 322080 -144.12 -21.3464 14.4859 -18.8515 -222.122 92.708 -48.7987 176.58 48.9938 GPRESSURE: 322080 -96.916 -63.9522 114.662 -15.5235 -290.74 20.0157 -13.9572 312.752 148.811 PRESSAVG: 322080 76.9857 42.2609 97.7515 23.5498 -61.5072 64.1233 61.5776 107.162 13.6912 GPRESSAVG: 322080 78.4119 42.846 104.947 22.2481 -65.8766 58.3245 76.9664 110.233 18.3973 TIMING: 322080 CPU: 1023.25, 0.00310098/step Wall: 1023.25, 0.00310099/step, 0.153258 hours remaining, 238.402344 MB of memory in use. ENERGY: 322080 3999.5953 20502.2684 14619.8222 251.4945 -203000.0706 2864.2092 105.7598 0.0000 51651.4770 -109005.4442 296.8417 -160656.9212 -108652.2471 297.9149 -105.7493 -79.6153 764761.7175 9.7233 10.3108 PRESSURE: 322120 91.9606 108.29 5.80366 123.524 -51.0764 -240.209 6.84092 -167.863 289.805 GPRESSURE: 322120 161.876 179.22 31.6381 103.342 74.3736 -209.787 -63.1477 -74.9728 181.15 PRESSAVG: 322120 -12.7265 47.1382 27.5859 62.0205 -57.6448 -51.2911 -22.4737 35.2213 32.8371 GPRESSAVG: 322120 -9.64133 61.4411 38.1441 64.815 -57.4576 -48.5601 -36.7194 27.2567 28.6414 TIMING: 322120 CPU: 1023.37, 0.00310651/step Wall: 1023.37, 0.00310651/step, 0.153496 hours remaining, 238.402344 MB of memory in use. ENERGY: 322120 4020.4373 20350.7994 14601.8881 262.5470 -203483.4752 3240.6558 106.9409 0.0000 51893.8793 -109006.3272 298.2348 -160900.2065 -108630.5442 297.6522 110.2297 139.1331 763901.5194 -12.5114 -12.8192 PRESSURE: 322160 50.3496 113.205 -236.203 128.717 -84.0442 143.71 -158.616 168.933 -222.273 GPRESSURE: 322160 109.731 75.7575 -279.827 53.8182 -78.4906 132.332 -127.972 68.0607 -224.928 PRESSAVG: 322160 13.3651 -4.01837 -62.5896 3.80247 -92.7008 -134.598 -2.82668 -84.3396 -13.777 GPRESSAVG: 322160 13.4761 -17.2034 -74.9638 -1.82836 -89.6842 -129.6 10.0442 -81.9838 -14.5581 TIMING: 322160 CPU: 1023.5, 0.00312814/step Wall: 1023.5, 0.00312814/step, 0.15453 hours remaining, 238.402344 MB of memory in use. ENERGY: 322160 3843.7690 20556.6222 14596.7309 246.6534 -203389.8339 2996.1660 111.8030 0.0000 52071.7082 -108966.3810 299.2568 -161038.0892 -108600.8219 299.0645 -85.3226 -64.5627 763744.8876 -31.0376 -30.2554 PRESSURE: 322200 -205.926 278.384 104.416 288.002 -190.177 -167.535 163.159 -160.182 -117.806 GPRESSURE: 322200 -77.5328 270.024 102.816 329.998 -182.908 -115.022 29.4309 -83.4839 -186.431 PRESSAVG: 322200 -3.10536 91.3049 37.0485 103.529 -37.5842 -45.1651 102.755 -32.14 -42.2862 GPRESSAVG: 322200 -7.37073 91.2691 29.3047 107.62 -37.1655 -47.5442 95.9917 -39.092 -37.2312 TIMING: 322200 CPU: 1023.62, 0.00310891/step Wall: 1023.62, 0.00310891/step, 0.153546 hours remaining, 238.402344 MB of memory in use. ENERGY: 322200 3950.6609 20346.3441 14634.4429 251.8062 -203361.0796 2977.4143 118.6675 0.0000 52036.9267 -109044.8170 299.0569 -161081.7437 -108678.2005 298.3406 -171.3029 -148.9571 764985.8170 -27.6586 -27.2558 PRESSURE: 322240 -449.708 111.739 -94.4498 93.2222 94.9057 41.7757 -84.6221 27.6634 -58.0626 GPRESSURE: 322240 -454.086 -26.2358 -122.574 113.112 130.134 -32.7172 -68.8236 87.6724 -20.6348 PRESSAVG: 322240 9.83737 106.346 111.452 98.9331 -5.79397 -28.9385 142.181 -32.9762 7.40713 GPRESSAVG: 322240 7.63016 117.553 120.648 93.7836 -5.87599 -27.1213 139.012 -24.0392 10.3812 TIMING: 322240 CPU: 1023.74, 0.00312176/step Wall: 1023.74, 0.00312176/step, 0.154145 hours remaining, 238.402344 MB of memory in use. ENERGY: 322240 3921.4551 20444.3395 14614.2410 239.1261 -203311.7353 3056.6866 116.4261 0.0000 51956.1165 -108963.3445 298.5925 -160919.4610 -108599.3651 297.6375 -137.6216 -114.8623 765024.1026 3.8168 4.0451 PRESSURE: 322280 -152.071 163.948 -14.4755 131.859 -62.0957 -93.1937 18.4969 -148.909 -195.413 GPRESSURE: 322280 -66.5329 210.915 -28.239 167.79 -82.1701 -89.1242 35.7148 -117.075 -192.122 PRESSAVG: 322280 -135.097 20.205 -65.0353 -1.53326 157.825 -11.7209 -53.3001 -49.6401 32.0967 GPRESSAVG: 322280 -134.939 8.59176 -65.3102 4.51783 160.149 -13.3893 -38.0749 -56.2342 26.79 TIMING: 322280 CPU: 1023.87, 0.00317107/step Wall: 1023.87, 0.00317107/step, 0.156545 hours remaining, 238.402344 MB of memory in use. ENERGY: 322280 4002.7071 20438.2579 14647.3982 234.3906 -203546.5402 3131.1494 103.4666 0.0000 51999.8993 -108989.2710 298.8441 -160989.1704 -108628.1925 298.6026 -136.5265 -113.6084 764677.1103 18.2749 17.3334 PRESSURE: 322320 4.10763 207.426 26.8619 207.777 57.5146 -21.8697 111.989 -136.366 219.565 GPRESSURE: 322320 62.7185 168.451 -10.0505 209.476 87.8356 -13.23 161.787 -219.378 225.223 PRESSAVG: 322320 -73.4055 87.0677 -83.4467 69.8555 -3.57671 -35.5012 -26.1905 -135.481 53.0882 GPRESSAVG: 322320 -74.4148 96.3417 -78.7289 60.2451 1.11069 -32.3425 -41.0144 -130.188 51.9541 TIMING: 322320 CPU: 1024, 0.00311405/step Wall: 1024, 0.00311406/step, 0.153696 hours remaining, 238.402344 MB of memory in use. ENERGY: 322320 3936.3311 20455.5522 14599.1036 250.8374 -203181.0626 3030.2312 109.4778 0.0000 51864.5908 -108934.9384 298.0665 -160799.5292 -108573.9932 298.6753 93.7292 125.2591 765083.5265 -7.9647 -7.1167 PRESSURE: 322360 -105.731 -130.687 -282.274 -97.737 -7.49291 90.9492 -269.264 92.6231 47.2836 GPRESSURE: 322360 -94.0686 -145.004 -303.16 37.4737 65.5781 30.4136 -116.983 137.121 17.5771 PRESSAVG: 322360 111.288 36.8801 -48.1524 52.8539 68.5634 75.4335 9.78052 25.9555 0.541403 GPRESSAVG: 322360 110.328 35.3782 -43.8564 59.7998 66.6824 69.0162 17.0586 33.6174 1.44817 TIMING: 322360 CPU: 1024.12, 0.00314029/step Wall: 1024.12, 0.00314029/step, 0.154956 hours remaining, 238.402344 MB of memory in use. ENERGY: 322360 4021.5855 20417.7763 14605.5014 234.4458 -203351.1122 3182.3960 111.8361 0.0000 51814.0890 -108963.4821 297.7763 -160777.5711 -108597.4458 298.3252 -21.9802 -3.6378 763572.5234 60.1310 59.4862 PRESSURE: 322400 -313.112 -221.056 98.1046 -184.298 45.04 25.7042 68.5476 38.2462 39.1185 GPRESSURE: 322400 -200.977 -197.713 76.0657 -146.845 -12.3981 50.0295 103.504 170.306 95.6546 PRESSAVG: 322400 63.7036 -55.2009 0.167285 -21.2581 -125.588 15.8999 -9.53918 27.7599 26.411 GPRESSAVG: 322400 68.8391 -54.344 -7.96002 -25.2547 -129.798 22.3306 -11.3398 14.025 27.7177 TIMING: 322400 CPU: 1024.25, 0.00313843/step Wall: 1024.25, 0.00313843/step, 0.154829 hours remaining, 238.402344 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: 322400 3940.1096 20411.7006 14545.2837 239.1710 -202898.9357 2679.6386 112.2037 0.0000 52021.6924 -108949.1360 298.9694 -160970.8284 -108582.7387 297.9725 -76.3180 -39.2401 764897.6301 -11.8245 -11.0805 PRESSURE: 322440 -4.42818 22.5677 -280.71 44.6044 -88.7915 -128.961 -314.118 -102.762 99.7434 GPRESSURE: 322440 -73.2456 82.3654 -252.545 24.1021 -53.694 -6.1943 -240.611 -142.007 186.464 PRESSAVG: 322440 12.5044 -20.9264 133.289 8.19105 -57.2351 -1.96922 83.5753 28.3876 76.4021 GPRESSAVG: 322440 8.56527 -19.3962 130.538 3.71429 -52.088 -3.54347 82.9728 34.5887 75.8382 TIMING: 322440 CPU: 1024.37, 0.00310792/step Wall: 1024.37, 0.00310792/step, 0.153289 hours remaining, 238.402344 MB of memory in use. ENERGY: 322440 3967.4128 20592.5192 14643.4226 245.5229 -203167.7927 2893.0295 108.6344 0.0000 51895.2975 -108821.9538 298.2430 -160717.2513 -108470.3458 298.4515 2.1746 19.8415 763738.6773 10.5571 10.7718 PRESSURE: 322480 7.34956 -195.52 251.912 -135.813 -228.685 -415.227 269.142 -376.387 340.639 GPRESSURE: 322480 30.0166 -179.724 288.715 -106.462 -188.838 -415.498 273.171 -236.998 378.847 PRESSAVG: 322480 2.1622 -70.9883 -2.17026 -37.0985 18.8874 -179.989 -6.51267 -154.595 -32.8952 GPRESSAVG: 322480 4.30346 -63.2991 0.0901957 -38.9751 19.0672 -174.556 -5.59419 -151.181 -36.338 TIMING: 322480 CPU: 1024.5, 0.00313032/step Wall: 1024.5, 0.00313032/step, 0.15436 hours remaining, 238.402344 MB of memory in use. ENERGY: 322480 4029.3074 20419.4329 14597.4564 232.6085 -202990.8670 2913.4439 106.9294 0.0000 51928.8513 -108762.8372 298.4358 -160691.6885 -108408.2378 298.9330 39.7681 73.3418 764659.5857 -3.9485 -4.3225 PRESSURE: 322520 -38.5776 -6.0407 -299.651 77.0128 -258.113 105.997 -300.128 176.256 -206.442 GPRESSURE: 322520 -99.9988 -128.654 -269.717 165.749 -138.61 172.502 -189.436 137.742 -184.713 PRESSAVG: 322520 -24.9025 -96.8844 -29.0294 -22.159 -45.141 -41.3173 -7.80651 11.9412 13.5651 GPRESSAVG: 322520 -22.0703 -105.467 -35.9994 -9.53555 -50.7931 -41.0263 -1.59126 -2.43486 17.8007 TIMING: 322520 CPU: 1024.62, 0.00312579/step Wall: 1024.62, 0.00312579/step, 0.154101 hours remaining, 238.402344 MB of memory in use. ENERGY: 322520 3909.0302 20491.0663 14688.9076 259.1979 -203194.4634 3049.6392 112.7285 0.0000 51946.6229 -108737.2707 298.5380 -160683.8936 -108381.6855 298.4460 -167.7109 -141.1074 765354.8153 -18.8261 -18.3542 PRESSURE: 322560 -175.985 -279.067 -90.7932 -208.5 -218.833 129.949 -130.907 192.395 -42.5362 GPRESSURE: 322560 17.5167 -304.365 -126.058 -131.435 -309.851 36.2974 -150.906 202.633 -67.825 PRESSAVG: 322560 78.4554 -45.6071 -103.232 34.6155 -7.47876 -84.7829 -129.095 -8.9437 -4.50433 GPRESSAVG: 322560 77.3623 -45.8237 -103.105 28.6287 -8.99608 -91.652 -128.337 4.67625 -2.64013 TIMING: 322560 CPU: 1024.75, 0.00309247/step Wall: 1024.75, 0.00309248/step, 0.152425 hours remaining, 238.402344 MB of memory in use. ENERGY: 322560 4025.8213 20623.9878 14673.7840 268.4879 -203263.1346 3132.9319 122.2727 0.0000 51728.6196 -108687.2294 297.2851 -160415.8490 -108332.5902 298.9388 -145.7847 -120.0532 764574.7352 22.1574 21.9087 PRESSURE: 322600 -290.291 48.3782 35.0495 94.6736 -9.49574 213.21 2.79701 145.102 -176.68 GPRESSURE: 322600 -271.107 49.7876 -1.2687 94.6327 29.1556 227.771 -27.8983 40.0199 -159.476 PRESSAVG: 322600 -134.359 -50.5663 -1.69534 13.1504 70.4921 -0.281269 -34.3039 -3.02934 -11.8909 GPRESSAVG: 322600 -128.514 -44.2267 10.0555 15.4727 67.7383 5.86459 -47.673 -9.34397 -15.9064 TIMING: 322600 CPU: 1024.87, 0.00308429/step Wall: 1024.87, 0.00308429/step, 0.151987 hours remaining, 238.402344 MB of memory in use. ENERGY: 322600 3999.0777 20571.7757 14700.7806 231.9866 -203306.4904 3028.2098 115.6272 0.0000 51981.0367 -108677.9961 298.7357 -160659.0327 -108322.9664 299.0349 -158.8225 -133.8092 764314.7873 -25.2526 -25.5607 PRESSURE: 322640 -82.3046 18.6218 -93.7432 35.8013 13.7056 -48.3919 -68.7198 -195.838 -52.6855 GPRESSURE: 322640 -83.2851 61.7396 -46.3505 109.554 3.26703 -30.4895 -185.369 -110.814 38.6394 PRESSAVG: 322640 -85.6694 3.2322 -98.1557 25.4725 -11.5889 115.373 -106.239 -13.9447 -6.58815 GPRESSAVG: 322640 -92.0089 -10.9509 -102.309 23.1777 -4.62725 104.717 -95.4538 -8.34641 -5.36476 TIMING: 322640 CPU: 1024.99, 0.0031096/step Wall: 1024.99, 0.0031096/step, 0.153199 hours remaining, 238.402344 MB of memory in use. ENERGY: 322640 3964.4254 20492.4291 14697.4964 241.7851 -202866.3171 2845.5359 113.7491 0.0000 51819.2688 -108691.6274 297.8061 -160510.8962 -108330.6620 299.0934 -40.4281 -13.7929 764382.9322 -34.6155 -34.0003 PRESSURE: 322680 -192.428 25.0254 -63.6414 34.9317 29.3666 455.748 -50.4996 334.135 -93.518 GPRESSURE: 322680 -110.578 2.98289 -25.5202 47.4921 59.5579 389.82 -95.1031 294.988 -119.266 PRESSAVG: 322680 -8.36346 -80.5147 1.42255 -67.5183 146.246 108.199 29.0085 -20.0979 70.6506 GPRESSAVG: 322680 -4.64266 -72.3557 4.42975 -59.7511 143.892 105.617 22.3408 -18.7313 69.1857 TIMING: 322680 CPU: 1025.12, 0.00311143/step Wall: 1025.12, 0.00311143/step, 0.153255 hours remaining, 238.402344 MB of memory in use. ENERGY: 322680 3964.9757 20305.2150 14640.6212 233.4668 -203264.1606 3145.2685 115.7854 0.0000 52046.8398 -108811.9883 299.1139 -160858.8281 -108438.8494 299.2083 -85.5266 -56.7623 764297.6285 69.5112 69.4784 PRESSURE: 322720 183.571 -121.823 90.4748 -110.38 175.788 135.986 84.6199 64.029 10.0399 GPRESSURE: 322720 207.728 16.9724 86.3707 -47.5274 176.963 134.679 164.803 84.994 47.9039 PRESSAVG: 322720 -5.86248 34.9078 13.3253 49.5638 41.4889 108.684 21.1409 7.70537 -31.3172 GPRESSAVG: 322720 -7.06495 43.6521 12.0786 33.9806 42.6314 115.882 18.6518 2.88409 -30.5342 TIMING: 322720 CPU: 1025.24, 0.00308987/step Wall: 1025.24, 0.00308987/step, 0.152159 hours remaining, 238.402344 MB of memory in use. ENERGY: 322720 3921.3341 20529.5091 14627.6955 264.9596 -203325.5500 3123.6613 108.7434 0.0000 52032.9508 -108716.6961 299.0341 -160749.6468 -108362.4071 298.3797 123.1329 144.1983 764579.0180 1.4364 1.6774 PRESSURE: 322760 -47.9914 -52.6929 136.743 -54.2739 -125.033 160.046 74.2352 130.726 -116.033 GPRESSURE: 322760 24.8764 -61.9777 106.729 -12.5249 -119.25 138.234 70.6166 39.3766 -116.899 PRESSAVG: 322760 28.3329 -10.6221 77.7045 -7.02779 -38.6038 113.554 42.2326 66.6404 33.9384 GPRESSAVG: 322760 34.0947 -27.0839 78.6345 2.84236 -43.2577 121.314 43.0942 70.111 33.2931 TIMING: 322760 CPU: 1025.37, 0.00309914/step Wall: 1025.37, 0.00309914/step, 0.152581 hours remaining, 238.402344 MB of memory in use. ENERGY: 322760 3911.6869 20585.5830 14694.4099 239.4898 -203208.7748 3085.0866 110.7506 0.0000 51844.6860 -108737.0821 297.9521 -160581.7681 -108375.1117 298.6038 -96.3524 -70.4242 763494.5610 7.8891 8.0434 PRESSURE: 322800 23.6303 -0.0596878 -101.968 -49.2578 -238.942 238.16 -136.396 150.207 -466.03 GPRESSURE: 322800 -26.5745 8.16037 -48.042 -6.79895 -88.8418 223.748 -93.2012 122.491 -482.573 PRESSAVG: 322800 83.8338 -6.95376 128.782 -32.4279 14.533 87.5231 76.0746 31.8947 13.2539 GPRESSAVG: 322800 76.4611 -3.38265 121.497 -24.366 18.4183 82.7957 89.7863 26.2259 18.0827 TIMING: 322800 CPU: 1025.49, 0.00312056/step Wall: 1025.49, 0.00312056/step, 0.153601 hours remaining, 238.402344 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: 322800 4059.3734 20537.1582 14643.5940 264.2995 -203128.4816 3004.6554 114.3702 0.0000 51811.8612 -108693.1697 297.7635 -160505.0309 -108339.9780 299.1235 -227.1140 -199.3297 763758.9186 37.2069 37.6540 PRESSURE: 322840 -225.329 60.6588 257.85 6.69686 -118.89 -17.6477 261.06 -132.542 -359.586 GPRESSURE: 322840 -118.419 44.1052 302.139 95.6355 -119.135 19.261 206.404 -86.9684 -401.612 PRESSAVG: 322840 -42.1514 16.8818 70.9919 -34.9049 58.6237 0.531448 54.0559 -109.145 38.2489 GPRESSAVG: 322840 -42.494 25.9364 74.3045 -45.1703 57.6534 1.00669 52.5851 -105.395 37.9075 TIMING: 322840 CPU: 1025.61, 0.00309041/step Wall: 1025.61, 0.0030904/step, 0.152082 hours remaining, 238.402344 MB of memory in use. ENERGY: 322840 3988.5356 20383.1927 14665.3139 259.1240 -202647.5501 2571.2679 105.0344 0.0000 51923.2118 -108751.8698 298.4034 -160675.0816 -108398.2684 299.1100 -234.6017 -213.0553 764654.8507 18.2404 17.6890 PRESSURE: 322880 367.519 14.7378 -310.111 -37.7339 230.599 117.39 -291.346 -3.71253 182.582 GPRESSURE: 322880 348.619 32.1133 -342.353 -82.735 235.247 28.5766 -204.861 34.6716 255.025 PRESSAVG: 322880 21.0078 31.0331 -98.1722 -23.3944 -14.6826 59.2809 -80.2142 -77.5516 12.9877 GPRESSAVG: 322880 20.3019 31.3064 -99.5801 -33.8645 -12.6923 53.9751 -86.9891 -82.5569 11.5643 TIMING: 322880 CPU: 1025.74, 0.00309033/step Wall: 1025.74, 0.00309033/step, 0.152044 hours remaining, 238.402344 MB of memory in use. ENERGY: 322880 3868.5093 20450.3141 14693.3012 257.9760 -203268.7341 3002.1414 118.2238 0.0000 51999.2582 -108879.0101 298.8405 -160878.2684 -108518.4752 298.6879 260.2332 279.6303 763740.1176 6.4376 6.3913 PRESSURE: 322920 -185.632 -84.7858 -100.149 -128.652 459.91 52.3736 -64.8705 23.9495 48.1962 GPRESSURE: 322920 -179.538 -10.9974 -10.2433 -87.6578 457.496 109.243 -173.283 -7.13099 108.704 PRESSAVG: 322920 -64.6572 4.32904 0.489544 -42.0272 41.4254 73.7064 40.1984 -0.839005 26.3305 GPRESSAVG: 322920 -57.5966 -0.848702 9.13453 -43.0057 38.0903 75.1798 29.4235 6.58317 22.6514 TIMING: 322920 CPU: 1025.86, 0.00310479/step Wall: 1025.86, 0.00310479/step, 0.152721 hours remaining, 238.402344 MB of memory in use. ENERGY: 322920 3961.1030 20435.6211 14652.7592 278.0590 -202965.0301 2830.6767 115.9179 0.0000 51806.6399 -108884.2533 297.7335 -160690.8932 -108532.7893 298.5759 107.4916 128.8876 764197.5516 1.0329 1.0483 PRESSURE: 322960 162.04 70.1667 26.4095 42.4733 123.331 -133.237 -31.9121 -92.997 59.5904 GPRESSURE: 322960 200.22 55.3704 41.5812 -22.7259 132.226 -112.561 -91.7563 -124.292 78.8295 PRESSAVG: 322960 -102.631 -26.573 -27.1324 -65.309 138.912 -32.1129 -44.5816 -22.8405 57.9718 GPRESSAVG: 322960 -99.2927 -22.1133 -37.6573 -58.3988 138.44 -31.7554 -41.1473 -33.584 56.7843 TIMING: 322960 CPU: 1025.99, 0.00309513/step Wall: 1025.99, 0.00309513/step, 0.152212 hours remaining, 238.402344 MB of memory in use. ENERGY: 322960 3917.9383 20269.0479 14686.1257 268.5154 -203164.2251 3200.6090 107.6709 0.0000 51812.1444 -108902.1734 297.7651 -160714.3178 -108535.5342 298.1729 114.9872 137.0918 763636.8917 31.4175 31.9772 PRESSURE: 323000 1.72626 52.0578 261.561 65.8736 172.121 109.224 162.009 198.887 158.125 GPRESSURE: 323000 28.3252 35.8276 262.816 117.513 215.171 129.379 247.028 114.033 163.897 PRESSAVG: 323000 -40.2119 20.1122 57.8717 22.8964 56.4273 -30.6758 -20.8624 32.2187 -19.2103 GPRESSAVG: 323000 -49.7528 12.8867 65.9924 24.8479 64.4657 -32.0374 -19.8508 50.6269 -20.6035 TIMING: 323000 CPU: 1026.11, 0.0031342/step Wall: 1026.11, 0.0031342/step, 0.154098 hours remaining, 238.402344 MB of memory in use. ENERGY: 323000 3907.7827 20346.3051 14704.1509 233.2409 -202990.7705 2940.1338 110.0943 0.0000 51890.2228 -108858.8400 298.2138 -160749.0628 -108501.4297 297.8830 110.6572 135.7977 764745.4480 -0.9983 -1.9635 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 -247.388 -34.7839 102.094 -38.653 -16.4251 -173.541 45.8287 -78.3681 -509.092 GPRESSURE: 323040 -192.411 -68.7339 189.822 44.3263 15.1813 -87.7554 36.8636 48.2462 -528.518 PRESSAVG: 323040 -62.7555 24.9989 274.617 32.7873 68.7365 60.5807 174.462 158.102 -75.7483 GPRESSAVG: 323040 -62.9467 35.3423 274.787 31.0661 62.1852 62.5916 178.024 146.697 -66.6374 TIMING: 323040 CPU: 1026.33, 0.00559863/step Wall: 1026.33, 0.00559863/step, 0.275204 hours remaining, 238.402344 MB of memory in use. ENERGY: 323040 3947.8562 20483.5632 14673.4079 248.7208 -202835.4678 2870.6871 126.5092 0.0000 51749.8575 -108734.8659 297.4071 -160484.7234 -108383.7895 298.5658 -257.6351 -235.2493 765603.0008 -23.2558 -22.4663 PRESSURE: 323080 -18.4431 241.939 121.007 250.867 -27.3673 5.74728 129.379 25.5178 -90.982 GPRESSURE: 323080 -22.0772 176.295 123.224 264.874 -26.5868 -11.536 58.9412 -97.2227 -38.4073 PRESSAVG: 323080 64.3775 78.6791 -19.7046 75.0023 -3.51333 -4.32143 -26.939 57.7201 9.86649 GPRESSAVG: 323080 67.4087 67.2697 -23.0049 81.1203 -8.75146 -6.97773 -30.5967 57.6805 10.8253 TIMING: 323080 CPU: 1026.46, 0.00309794/step Wall: 1026.46, 0.00309794/step, 0.152246 hours remaining, 238.402344 MB of memory in use. ENERGY: 323080 3900.1096 20614.6257 14689.9044 244.9521 -203450.6533 3194.6233 122.0312 0.0000 52033.4541 -108650.9529 299.0370 -160684.4069 -108282.1651 298.4803 -45.5974 -29.0238 764007.8217 23.5769 23.1608 PRESSURE: 323120 84.9152 -222.09 -130.685 -202.884 278.618 172.653 -94.7316 151.843 -142.034 GPRESSURE: 323120 106.389 -157.911 -101.267 -101.959 329.617 201.742 -94.0291 239.639 -124.814 PRESSAVG: 323120 32.5969 5.49885 -9.33327 23.2025 -26.1715 -35.7773 18.1772 -49.6106 64.0882 GPRESSAVG: 323120 27.1844 18.4678 -3.86005 27.4288 -15.4892 -25.6529 18.9481 -50.5942 61.3443 TIMING: 323120 CPU: 1026.58, 0.00309381/step Wall: 1026.58, 0.00309381/step, 0.152009 hours remaining, 238.402344 MB of memory in use. ENERGY: 323120 3965.5614 20361.6226 14684.8481 258.7593 -203303.0551 3109.9183 121.4211 0.0000 52064.6962 -108736.2281 299.2165 -160800.9243 -108370.9885 298.9158 73.8330 103.7308 764681.9701 23.5045 24.3465 PRESSURE: 323160 152.637 224.417 -44.753 188.608 99.1068 -176.761 -1.74098 -118.639 -305.263 GPRESSURE: 323160 127.72 96.3663 -9.94437 172.033 116.376 -210.898 55.0528 -19.5474 -226.686 PRESSAVG: 323160 -94.9859 -91.9015 -53.9309 -93.5892 59.4205 -80.9931 -15.8807 -67.2687 -63.3775 GPRESSAVG: 323160 -88.4343 -115.758 -68.5081 -104.522 52.2895 -86.9849 -4.88202 -59.4828 -64.1612 TIMING: 323160 CPU: 1026.71, 0.00310238/step Wall: 1026.71, 0.00310238/step, 0.152396 hours remaining, 238.402344 MB of memory in use. ENERGY: 323160 3921.8863 20438.5210 14641.2364 262.6515 -203139.8335 2875.0757 123.6943 0.0000 52058.9385 -108817.8299 299.1834 -160876.7683 -108467.2414 298.8803 -17.8397 5.8037 765975.2740 -32.9810 -33.4353 PRESSURE: 323200 86.0593 -25.284 -62.1777 -86.4335 190.978 119.319 -76.5637 223.374 206.955 GPRESSURE: 323200 194.733 88.4792 -114.656 8.70868 186.355 130.092 -35.1778 153.539 194.64 PRESSAVG: 323200 63.8972 99.6083 -116.815 42.6158 17.4831 -107.109 -93.4455 -16.1542 -31.9612 GPRESSAVG: 323200 60.4142 121.468 -109.38 42.5282 23.0099 -111.816 -97.4019 -28.1181 -34.2982 TIMING: 323200 CPU: 1026.83, 0.0031274/step Wall: 1026.83, 0.0031274/step, 0.15359 hours remaining, 238.402344 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: 323200 3941.3819 20420.8364 14650.5027 260.1203 -203285.0316 3253.9968 107.5200 0.0000 51786.1599 -108864.5135 297.6158 -160650.6733 -108499.5787 298.7219 161.3307 191.9093 764763.0485 16.4730 16.3753 PRESSURE: 323240 188.678 163.541 -64.445 123.207 272.699 -298.636 -132.917 -234.063 32.9061 GPRESSURE: 323240 146.268 134.13 -124.733 -18.2652 280.253 -281.297 -211.896 -202.563 128.438 PRESSAVG: 323240 -9.91893 13.9113 -107.363 -39.7731 44.5333 -55.2375 -168.006 41.5205 8.99132 GPRESSAVG: 323240 -11.9539 2.81823 -110.427 -25.8362 45.3632 -54.014 -175.181 40.9937 10.022 TIMING: 323240 CPU: 1026.96, 0.00311957/step Wall: 1026.96, 0.00311957/step, 0.153171 hours remaining, 238.402344 MB of memory in use. ENERGY: 323240 3972.8266 20541.7355 14643.9304 247.3362 -203414.1224 3223.6020 120.8982 0.0000 51792.6179 -108871.1754 297.6529 -160663.7933 -108506.3893 297.7858 164.7611 184.9865 764671.1086 14.5352 14.4771 PRESSURE: 323280 -544.11 -44.6167 -86.1938 -7.38623 12.2699 154.207 -124.063 32.9044 -602.682 GPRESSURE: 323280 -454.422 6.67608 -20.5348 -130.292 15.7506 126.827 -134.329 58.6194 -600.081 PRESSAVG: 323280 -96.7346 -44.9372 -65.3155 -44.4832 126.079 9.43622 -110.468 -33.2392 33.4312 GPRESSAVG: 323280 -95.8845 -39.7026 -64.0363 -50.1373 120.807 6.76162 -99.8703 -22.0888 38.1664 TIMING: 323280 CPU: 1027.08, 0.00308744/step Wall: 1027.08, 0.00308744/step, 0.151559 hours remaining, 238.402344 MB of memory in use. ENERGY: 323280 3865.6432 20565.6087 14670.3399 242.4533 -203093.0748 2730.7578 114.9200 0.0000 52075.7138 -108827.6382 299.2798 -160903.3520 -108452.8157 298.2598 -378.1741 -346.2505 766032.1520 20.9252 21.0297 PRESSURE: 323320 -16.4328 -131.62 -233.036 -59.501 206.796 21.4523 -191.63 -150.555 -300.667 GPRESSURE: 323320 0.470101 -218.48 -168.701 -74.8151 270.759 21.7032 -178.358 -92.0605 -292.763 PRESSAVG: 323320 -75.0653 -18.7739 -20.9593 34.0142 50.5105 77.3986 -26.0402 -78.9268 -8.1022 GPRESSAVG: 323320 -75.0073 -29.1326 -21.1755 31.9576 52.5478 79.003 -35.4589 -84.6181 -9.31344 TIMING: 323320 CPU: 1027.21, 0.00314011/step Wall: 1027.21, 0.00314012/step, 0.15411 hours remaining, 238.402344 MB of memory in use. ENERGY: 323320 3956.3991 20370.6584 14538.5917 263.5480 -203620.1216 3384.3473 120.1911 0.0000 52030.1690 -108956.2170 299.0181 -160986.3860 -108590.7707 298.7427 -36.7682 -7.1779 765401.8756 -10.8857 -10.5910 PRESSURE: 323360 -60.5963 -54.1773 -167.119 31.0707 105.989 125.826 -61.3197 24.2685 153.797 GPRESSURE: 323360 57.3748 -1.04077 -67.3015 89.431 101.024 209.435 -34.4775 -84.8862 123.267 PRESSAVG: 323360 -27.7896 -64.2342 -87.379 20.2112 -18.2319 172.925 -11.955 39.9049 -2.95869 GPRESSAVG: 323360 -18.9447 -63.1984 -81.6605 26.9785 -24.4632 178.209 -2.60537 35.7416 -6.80592 TIMING: 323360 CPU: 1027.33, 0.00312282/step Wall: 1027.33, 0.00312282/step, 0.153226 hours remaining, 238.402344 MB of memory in use. ENERGY: 323360 3833.6525 20365.6376 14718.6550 238.1769 -203417.4041 3353.4878 114.2417 0.0000 51818.7059 -108974.8466 297.8028 -160793.5525 -108610.1239 297.9322 66.3968 93.8883 765656.4451 -16.3267 -16.7379 PRESSURE: 323400 -182.749 172.307 -158.771 200.718 124.154 212.564 -150.964 214.206 -213.813 GPRESSURE: 323400 -281.702 216.492 -217.67 190.044 193.705 198.482 -130.414 93.8654 -115.68 PRESSAVG: 323400 -82.5582 53.7704 -17.8706 113.687 190.875 45.4217 48.433 -11.311 -32.0673 GPRESSAVG: 323400 -86.8486 70.2923 -19.4299 104.589 194.85 50.6265 41.9297 -14.5569 -29.7719 TIMING: 323400 CPU: 1027.46, 0.0031527/step Wall: 1027.46, 0.00315271/step, 0.154658 hours remaining, 238.402344 MB of memory in use. ENERGY: 323400 3925.5248 20416.8913 14670.8412 260.7365 -203423.2586 3153.0460 118.1319 0.0000 51837.2713 -109040.8156 297.9095 -160878.0869 -108686.3613 298.3753 -90.8028 -67.8922 765442.3289 25.4164 26.0767 PRESSURE: 323440 -177.552 -70.1371 -166.71 -145.096 -44.9656 53.8604 -186.18 90.0042 -5.41627 GPRESSURE: 323440 -136.536 74.7354 -175.359 -144.597 -82.513 130.182 -113.193 180.202 69.6598 PRESSAVG: 323440 -203.433 16.3728 -49.6452 -11.4815 106.877 -24.81 -49.5767 1.10057 -58.5458 GPRESSAVG: 323440 -203.169 13.1404 -47.8971 -7.8147 107.506 -30.5283 -53.3541 15.9168 -59.403 TIMING: 323440 CPU: 1027.58, 0.00309915/step Wall: 1027.58, 0.00309915/step, 0.151996 hours remaining, 238.402344 MB of memory in use. ENERGY: 323440 3945.6934 20357.8087 14712.6525 258.3814 -202954.5716 2889.7831 116.0372 0.0000 51674.0660 -109000.1494 296.9716 -160674.2153 -108642.6188 297.7830 -75.9780 -49.7966 766445.6237 -51.7009 -51.6884 PRESSURE: 323480 -59.7499 68.435 187.917 -36.6301 75.6346 -98.8611 141.995 5.51369 -98.5717 GPRESSURE: 323480 50.4949 18.7024 156.019 -70.0369 37.5265 -120.574 120.821 -13.1679 -85.4686 PRESSAVG: 323480 18.8136 76.006 23.8635 -20.9726 -28.0795 3.16758 -23.6585 77.5878 71.8985 GPRESSAVG: 323480 17.1339 68.9684 16.2722 -19.1388 -27.0512 2.84837 -25.0621 67.7698 72.1213 TIMING: 323480 CPU: 1027.7, 0.00310165/step Wall: 1027.7, 0.00310165/step, 0.152084 hours remaining, 238.402344 MB of memory in use. ENERGY: 323480 3918.6055 20414.8589 14652.9595 225.3436 -202903.8325 2912.4405 116.7111 0.0000 51686.1858 -108976.7276 297.0412 -160662.9134 -108618.7814 297.2867 -27.5623 0.8509 764024.8963 20.8775 20.7347 PRESSURE: 323520 188.379 -93.0277 46.8483 -147.003 -169.483 -155.741 30.6161 -76.8716 -149.972 GPRESSURE: 323520 204.861 1.37089 51.7626 -188.532 -132.563 -70.6456 -27.4964 -75.9437 -126.954 PRESSAVG: 323520 -114.246 39.1745 62.3042 -44.1175 60.8039 -130.626 27.9329 -38.1531 -15.9002 GPRESSAVG: 323520 -111.584 31.5758 62.5555 -49.8778 61.0651 -135.474 37.2901 -37.4142 -20.23 TIMING: 323520 CPU: 1027.83, 0.00307332/step Wall: 1027.83, 0.00307332/step, 0.150661 hours remaining, 238.402344 MB of memory in use. ENERGY: 323520 4015.5068 20303.9307 14673.6129 258.2656 -203056.4957 2906.3030 109.8060 0.0000 51818.7213 -108970.3494 297.8029 -160789.0707 -108616.8711 297.7448 -43.6920 -18.2186 764139.8823 -23.1142 -23.5831 PRESSURE: 323560 -157.525 -299.921 -111.015 -276.091 -161.334 97.6596 -70.0808 144.996 -260.769 GPRESSURE: 323560 -191.596 -239.876 -23.5465 -177.437 -92.7645 41.6925 -37.6436 1.62321 -207.119 PRESSAVG: 323560 63.8347 -43.0179 -56.481 -63.7724 -70.5679 -87.5001 -39.7357 -31.4008 40.9434 GPRESSAVG: 323560 61.6345 -23.6508 -47.582 -57.7519 -69.4994 -77.5825 -41.4056 -42.0481 42.6434 TIMING: 323560 CPU: 1027.95, 0.00308702/step Wall: 1027.95, 0.00308702/step, 0.151298 hours remaining, 238.402344 MB of memory in use. ENERGY: 323560 3925.0465 20437.2536 14588.0014 242.6274 -203106.2696 2818.0042 100.7544 0.0000 52022.7006 -108971.8816 298.9752 -160994.5822 -108619.7472 298.7959 -193.2093 -163.8265 763775.8681 11.4034 11.5928 PRESSURE: 323600 -26.2794 -93.3277 -13.3154 51.4345 -219.229 -94.1608 23.2211 -94.1599 -475.5 GPRESSURE: 323600 -21.4043 -178.843 -55.0517 66.4059 -204.725 -111.584 27.206 16.6881 -425.208 PRESSAVG: 323600 -81.98 -131.914 -77.4601 -42.5523 31.5438 -49.2188 -36.5987 -33.5938 12.0945 GPRESSAVG: 323600 -81.0414 -141.353 -89.8743 -45.0802 29.5644 -58.5002 -33.3049 -13.499 13.5179 TIMING: 323600 CPU: 1028.08, 0.00312776/step Wall: 1028.08, 0.00312776/step, 0.15326 hours remaining, 238.402344 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: 323600 3911.7937 20440.7830 14655.9787 240.9764 -202885.7692 2772.8257 112.4045 0.0000 51816.6479 -108934.3594 297.7910 -160751.0073 -108575.9115 298.2005 -240.3362 -217.1123 764181.7136 -12.7806 -12.6530 PRESSURE: 323640 -349.115 189.873 -199.404 355.838 -185.587 65.0224 -149.988 -12.4297 -324.74 GPRESSURE: 323640 -329.584 68.8298 -112.177 238.195 -138.996 -32.4654 -27.7186 22.1879 -293.479 PRESSAVG: 323640 -18.8383 -75.8378 -116.065 95.9794 59.3826 -53.0088 -78.9894 -90.2449 -32.7868 GPRESSAVG: 323640 -15.7772 -78.5774 -103.614 89.9848 56.8675 -56.2445 -81.3022 -91.6497 -32.6004 TIMING: 323640 CPU: 1028.2, 0.00308117/step Wall: 1028.2, 0.00308117/step, 0.150943 hours remaining, 238.402344 MB of memory in use. ENERGY: 323640 4023.6394 20426.2257 14731.9216 248.6407 -202800.1379 2812.8834 123.4202 0.0000 51591.0586 -108842.3483 296.4945 -160433.4068 -108485.4564 297.8654 -286.4807 -254.0198 764152.8323 2.5858 2.8300 PRESSURE: 323680 171.498 -66.5209 -230.254 16.2188 138.053 86.5025 -165.478 54.772 -157.322 GPRESSURE: 323680 134.834 50.291 -274.981 -35.5221 152.638 139.593 -128.416 71.0255 -56.7706 PRESSAVG: 323680 27.5441 -51.9819 -152.113 73.5292 30.3927 21.0965 -87.1823 -45.4873 38.5479 GPRESSAVG: 323680 22.1153 -44.7464 -160.737 85.2931 35.3473 26.1839 -86.0713 -54.2397 38.4484 TIMING: 323680 CPU: 1028.32, 0.0031311/step Wall: 1028.32, 0.0031311/step, 0.153354 hours remaining, 238.402344 MB of memory in use. ENERGY: 323680 3867.7896 20522.2536 14597.1220 239.1796 -203377.0109 3269.9852 127.3691 0.0000 51879.0304 -108874.2814 298.1495 -160753.3118 -108511.1635 298.1436 50.7430 76.9002 763140.8054 32.1616 31.9703 PRESSURE: 323720 245.946 -1.10565 -210.203 -3.18785 373.183 9.59067 -131.722 -1.45328 5.11127 GPRESSURE: 323720 317.884 -109.093 -78.6621 66.7709 391.909 -56.4329 -69.5448 -94.8341 -4.80563 PRESSAVG: 323720 -148.244 -61.9717 -149.474 -22.8116 178.538 -6.93616 -74.6976 -21.6112 -47.1195 GPRESSAVG: 323720 -143.481 -67.1632 -143.212 -31.8182 170.732 0.748525 -75.3822 -30.3055 -45.2977 TIMING: 323720 CPU: 1028.45, 0.00312161/step Wall: 1028.45, 0.00312161/step, 0.152855 hours remaining, 238.402344 MB of memory in use. ENERGY: 323720 3986.8242 20244.6819 14635.7963 266.0374 -203148.4660 3118.7110 130.5434 0.0000 51961.8323 -108804.0396 298.6254 -160765.8719 -108449.1438 298.4937 208.0801 234.9958 762607.6711 -5.6085 -6.0156 PRESSURE: 323760 98.2383 -19.7623 36.4792 -47.9097 320.577 5.86689 -37.1531 58.6423 207.438 GPRESSURE: 323760 131.568 -39.5398 -61.2016 -66.5962 295.628 -8.5543 -73.7445 35.4348 282.861 PRESSAVG: 323760 -57.2851 -99.4283 -52.6042 -117.28 75.5452 -45.0289 -47.5517 -30.0476 58.7291 GPRESSAVG: 323760 -56.1769 -86.7542 -50.9951 -119.124 75.8413 -54.778 -57.5837 -18.9166 59.2127 TIMING: 323760 CPU: 1028.57, 0.00312316/step Wall: 1028.57, 0.00312316/step, 0.152896 hours remaining, 238.402344 MB of memory in use. ENERGY: 323760 3879.5154 20441.7831 14695.2874 241.2092 -203074.2667 3181.5286 108.8083 0.0000 51809.1774 -108716.9573 297.7481 -160526.1347 -108369.9015 298.3304 208.7511 236.6854 762629.0154 25.6631 26.2924 PRESSURE: 323800 -204.387 244.423 64.4368 197.337 -55.2109 -51.5211 -64.4915 4.16556 -304.343 GPRESSURE: 323800 -217.736 271.268 47.5175 224.384 -54.8382 -120.664 -121.428 13.475 -216.858 PRESSAVG: 323800 -74.6092 -41.849 162.379 -85.7256 181.594 -144.724 46.7858 -89.6724 6.19777 GPRESSAVG: 323800 -76.4489 -58.5725 156.735 -68.9458 182.767 -140.509 54.7351 -92.4548 5.01462 TIMING: 323800 CPU: 1028.7, 0.00309309/step Wall: 1028.7, 0.00309309/step, 0.15139 hours remaining, 238.402344 MB of memory in use. ENERGY: 323800 3922.4897 20513.2183 14690.6292 244.3587 -202742.2411 2662.6398 105.9701 0.0000 51916.6065 -108686.3289 298.3655 -160602.9354 -108329.2080 298.0951 -187.9803 -163.1438 763255.0906 37.7274 37.1110 PRESSURE: 323840 -34.1447 -360.354 191.934 -374.213 -81.8216 130.342 74.208 168.742 -43.9468 GPRESSURE: 323840 11.2275 -235.614 129.991 -410.043 -86.8475 116.821 167.822 88.6655 -19.5828 PRESSAVG: 323840 -3.50674 30.4195 218.876 -8.80547 57.958 -13.6366 91.7147 28.1242 20.7353 GPRESSAVG: 323840 -11.9997 42.672 227.762 -25.4783 64.1224 -20.1406 81.8502 29.9963 23.0359 TIMING: 323840 CPU: 1028.82, 0.00311104/step Wall: 1028.82, 0.00311104/step, 0.152233 hours remaining, 238.402344 MB of memory in use. ENERGY: 323840 3990.9647 20618.5283 14623.6992 242.0566 -202720.9004 2700.2223 117.5122 0.0000 51862.0336 -108565.8835 298.0518 -160427.9171 -108212.2683 298.7198 -53.3044 -31.7343 763560.3895 25.0622 25.0529 PRESSURE: 323880 -260.394 104.611 168.591 180.214 -327.632 -0.750125 63.6871 13.4565 -48.1505 GPRESSURE: 323880 -235.285 -28.5023 166.641 146.786 -195.798 -0.571538 -29.7429 67.7374 -120.891 PRESSAVG: 323880 -73.5776 -85.2624 107.25 -50.1809 92.7008 100.403 -2.18073 136.999 -62.0641 GPRESSAVG: 323880 -64.3959 -94.7047 100.599 -54.069 89.7464 102.123 11.3542 140.598 -68.9807 TIMING: 323880 CPU: 1028.95, 0.00309565/step Wall: 1028.95, 0.00309565/step, 0.151446 hours remaining, 238.402344 MB of memory in use. ENERGY: 323880 3952.8398 20518.1126 14711.6788 243.7589 -202757.0128 2551.6531 113.8642 0.0000 52033.6725 -108631.4330 299.0382 -160665.1054 -108280.4668 298.5121 -212.0590 -183.9909 763751.8028 -14.3136 -14.5434 PRESSURE: 323920 457.223 -200.054 -217.251 -68.1346 397.917 -67.8077 -387.722 -37.6935 -111.383 GPRESSURE: 323920 524.986 -119.012 -123.943 -99.5276 399.669 -57.6745 -374.601 20.4572 -98.7729 PRESSAVG: 323920 -45.6969 -148.823 50.3029 -44.9695 -79.0489 73.7278 -70.8678 76.2249 -47.8448 GPRESSAVG: 323920 -47.5692 -146.511 46.0412 -42.8387 -82.4218 78.7556 -75.9719 75.5156 -41.9882 TIMING: 323920 CPU: 1029.07, 0.00309932/step Wall: 1029.07, 0.00309932/step, 0.151591 hours remaining, 238.402344 MB of memory in use. ENERGY: 323920 3988.0444 20431.6690 14674.4572 243.4289 -203256.7582 3218.2971 119.3041 0.0000 51988.4834 -108593.0742 298.7785 -160581.5576 -108234.1746 298.4982 247.9189 275.2941 762234.9381 -57.5302 -57.3264 PRESSURE: 323960 -298.899 6.60237 156.53 124.192 274.729 -181.199 -33.7627 -112.401 326.276 GPRESSURE: 323960 -179.293 109.268 141.77 152.762 320.688 -14.1787 8.73115 -122.215 244.913 PRESSAVG: 323960 -118.777 -129.607 83.3097 2.10422 106.493 -29.96 -111.799 28.3217 41.1853 GPRESSAVG: 323960 -117.703 -122.448 81.4831 0.637097 110.384 -25.8523 -116.389 24.3162 35.9947 TIMING: 323960 CPU: 1029.19, 0.00307086/step Wall: 1029.19, 0.00307086/step, 0.150165 hours remaining, 238.402344 MB of memory in use. ENERGY: 323960 3958.5833 20502.9569 14649.8449 241.9534 -203442.7966 3313.9323 119.2895 0.0000 51973.6681 -108682.5681 298.6934 -160656.2362 -108328.4149 298.6951 100.7017 128.7693 762287.9076 9.6340 9.5586 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: 324000 201.077 -66.2821 50.9532 12.7457 -153.308 -86.907 -68.7028 -50.3423 -4.51115 GPRESSURE: 324000 187.08 -138.542 47.8937 40.726 -73.7717 -99.2612 2.96571 -174.794 20.4175 PRESSAVG: 324000 113.14 -68.3354 51.0066 29.3486 37.5278 -31.7396 -112.567 32.5876 -28.3915 GPRESSAVG: 324000 109.837 -73.2789 56.91 32.9563 32.5281 -41.5816 -107.916 33.4325 -21.1932 TIMING: 324000 CPU: 1029.39, 0.00492796/step Wall: 1029.39, 0.00492796/step, 0.240922 hours remaining, 238.402344 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: 324000 3921.8033 20495.0719 14730.5279 248.5827 -203224.2020 3169.5621 115.5672 0.0000 51851.3229 -108691.7640 297.9903 -160543.0868 -108338.6397 299.7293 14.4191 44.5751 762506.5451 40.7587 40.3907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 324000 PRESSURE: 324040 -204.358 -211.602 -107.887 -149.098 -191.997 -114.929 -112.554 -128.676 -112.442 GPRESSURE: 324040 -154.879 -229.586 -133.029 -133.583 -103.598 -171.702 -220.445 -227.049 -172.538 PRESSAVG: 324040 11.8277 -22.313 -39.8834 43.9311 24.3579 -39.9956 -93.2985 -41.4412 -12.3601 GPRESSAVG: 324040 5.59756 -19.7986 -39.129 44.1272 32.1957 -40.658 -94.423 -45.0293 -15.6617 TIMING: 324040 CPU: 1029.52, 0.00326104/step Wall: 1029.52, 0.00326104/step, 0.159392 hours remaining, 238.402344 MB of memory in use. ENERGY: 324040 4030.9453 20550.4733 14693.8916 244.4332 -203456.2771 3054.9994 120.3558 0.0000 52108.6684 -108652.5102 299.4692 -160761.1785 -108284.4623 298.5934 -169.5992 -143.6716 762866.9267 7.9419 7.3772 PRESSURE: 324080 -157.093 29.7381 6.30514 35.8333 -63.3217 -4.81302 113.575 -7.32478 -443.938 GPRESSURE: 324080 -118.428 24.4371 -38.8503 43.2747 -98.0704 34.6757 138.561 -55.3025 -368.41 PRESSAVG: 324080 56.9057 6.0164 -61.0342 44.9162 -22.8438 -24.9074 -15.9561 -28.2515 -48.2186 GPRESSAVG: 324080 64.6915 -2.32573 -61.8922 48.7809 -28.4843 -18.4944 -16.4449 -19.2777 -48.4553 TIMING: 324080 CPU: 1029.64, 0.00310066/step Wall: 1029.64, 0.00310066/step, 0.151519 hours remaining, 238.402344 MB of memory in use. ENERGY: 324080 3966.6097 20483.5453 14561.2897 235.1095 -202821.3167 2809.7153 122.6183 0.0000 52097.0752 -108545.3537 299.4026 -160642.4290 -108184.7983 298.8283 -221.4509 -194.9695 764881.5014 -4.7189 -4.0827 PRESSURE: 324120 -25.2059 188.91 -177.443 189.543 -168.667 156.975 -19.5402 133.39 -125.312 GPRESSURE: 324120 5.99247 220.442 -113.572 9.08082 -73.7405 200.117 -8.31916 -13.8823 -161.303 PRESSAVG: 324120 -8.98882 11.7521 -125.41 9.70768 32.1109 84.409 23.0871 58.9534 26.5067 GPRESSAVG: 324120 -10.8178 11.3681 -131.039 4.30852 34.4683 81.9074 25.6707 50.114 24.218 TIMING: 324120 CPU: 1029.77, 0.00311756/step Wall: 1029.77, 0.00311756/step, 0.15231 hours remaining, 238.402344 MB of memory in use. ENERGY: 324120 3950.9433 20600.4276 14665.9459 251.7236 -203352.1772 3115.3853 121.8535 0.0000 52140.3266 -108505.5714 299.6512 -160645.8980 -108152.5091 299.3526 -106.3947 -76.3505 764521.2550 16.5429 15.9562 PRESSURE: 324160 -304.513 -52.0757 -436.322 -38.5521 -84.804 -29.5064 -307.721 35.0036 -279.196 GPRESSURE: 324160 -276.097 -34.3634 -435.714 86.2067 -116.874 -97.6533 -378.275 115.402 -206.75 PRESSAVG: 324160 -87.1098 131.266 -179.635 134.094 95.2415 -43.4156 -36.4431 -24.959 -18.205 GPRESSAVG: 324160 -82.4773 130.704 -175.116 143.919 95.4963 -42.4303 -38.4159 -17.1808 -21.9141 TIMING: 324160 CPU: 1029.89, 0.00311741/step Wall: 1029.89, 0.00311741/step, 0.152268 hours remaining, 238.402344 MB of memory in use. ENERGY: 324160 3999.6406 20609.3991 14726.8312 259.1736 -203237.6616 3076.1678 133.4249 0.0000 52108.1663 -108324.8580 299.4663 -160433.0243 -107967.6149 299.5854 -222.8377 -199.9071 765012.4148 -3.3578 -2.9650 PRESSURE: 324200 -255.878 82.0949 -178.575 122.418 337.211 68.8887 -114.516 239.87 28.5711 GPRESSURE: 324200 -96.0374 -38.6892 -193.929 39.3685 280.935 45.697 7.61143 209.047 -4.0141 PRESSAVG: 324200 -138.699 -16.4778 -183.886 16.733 152.67 -96.862 -87.8004 18.1797 -18.7612 GPRESSAVG: 324200 -138.448 -17.6124 -183.795 7.36554 144.671 -93.1807 -92.187 12.4564 -13.1499 TIMING: 324200 CPU: 1030.02, 0.00310958/step Wall: 1030.02, 0.00310958/step, 0.151851 hours remaining, 238.402344 MB of memory in use. ENERGY: 324200 3966.2441 20545.4623 14660.6746 228.4942 -203175.7780 3235.5231 119.2725 0.0000 52083.9141 -108336.1932 299.3270 -160420.1073 -107976.8116 299.8838 36.6346 60.2944 764969.0209 -1.5967 -2.3091 PRESSURE: 324240 -352.504 -17.0759 -171.806 17.7679 -130.623 -345.281 -180.822 -147.874 -214.356 GPRESSURE: 324240 -352.246 20.3003 -199.552 82.037 -53.4824 -412.677 -77.5812 -97.2211 -214.681 PRESSAVG: 324240 -23.2468 46.4819 -109.461 87.0759 47.3274 -133.218 -91.6383 53.9994 -54.8619 GPRESSAVG: 324240 -25.5433 52.4593 -115.074 97.5098 52.3198 -136.886 -85.1377 58.0634 -56.3153 TIMING: 324240 CPU: 1030.14, 0.00311215/step Wall: 1030.14, 0.00311215/step, 0.151942 hours remaining, 238.402344 MB of memory in use. ENERGY: 324240 4016.0068 20567.5136 14667.2725 252.4598 -202818.9353 2791.3570 123.4854 0.0000 52065.0328 -108335.8075 299.2185 -160400.8403 -107971.2109 299.5466 -232.4945 -206.8028 766426.5723 -10.2604 -9.8463 PRESSURE: 324280 -164.117 -41.147 47.849 5.83707 -272.627 -33.147 10.7198 37.9166 124.403 GPRESSURE: 324280 -41.3 -150.277 54.0599 -39.2266 -239.597 45.7816 -11.8373 -62.0572 47.9926 PRESSAVG: 324280 -118.528 -17.3427 -63.4979 15.5638 149.545 -141.327 -87.4716 -1.76048 -83.0578 GPRESSAVG: 324280 -121.938 -22.0523 -61.4679 5.93914 148.148 -141.855 -88.5953 4.5972 -80.421 TIMING: 324280 CPU: 1030.27, 0.00308334/step Wall: 1030.27, 0.00308334/step, 0.150501 hours remaining, 238.402344 MB of memory in use. ENERGY: 324280 3968.2941 20635.1277 14684.0491 251.3689 -202992.0540 3137.2917 117.5072 0.0000 51913.4494 -108284.9659 298.3473 -160198.4153 -107933.2050 299.5656 -104.1135 -77.6347 765391.1081 -17.3467 -18.0704 LDB: ============= START OF LOAD BALANCING ============== 1043.46 LDB: ============== END OF LOAD BALANCING =============== 1043.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1043.46 PRESSURE: 324320 402.223 15.1084 -78.7787 51.2808 -50.7628 56.3106 -177.139 39.9068 271.592 GPRESSURE: 324320 289.931 189.012 -18.0085 27.355 80.6868 40.329 -187.512 -9.37114 314.221 PRESSAVG: 324320 96.0528 -33.4764 16.9033 17.7824 -9.21221 36.0249 -54.0792 67.6527 21.3407 GPRESSAVG: 324320 97.2749 -30.2828 21.6748 17.7743 -3.16071 36.3265 -53.7865 59.618 14.5587 TIMING: 324320 CPU: 1030.39, 0.00315389/step Wall: 1030.39, 0.00315389/step, 0.15391 hours remaining, 241.023438 MB of memory in use. ENERGY: 324320 3970.1945 20587.4312 14661.6230 269.4570 -203144.1034 3270.8663 111.1237 0.0000 51988.7316 -108284.6761 298.7800 -160273.4077 -107928.6051 299.6370 207.6841 228.2797 764478.0667 36.0604 36.2243 PRESSURE: 324360 -284.069 134.226 237.71 150.572 -37.3043 -217.733 181.304 -211.148 -193.557 GPRESSURE: 324360 -273.87 -22.1771 255.883 162.871 -29.1025 -290.946 159.508 -138.031 -131.154 PRESSAVG: 324360 26.7085 79.1974 18.5283 106.694 48.1014 -69.2416 -59.6766 -86.7456 5.87375 GPRESSAVG: 324360 23.6902 76.6005 11.3373 113.519 46.2064 -68.2048 -59.5822 -85.0351 10.282 TIMING: 324360 CPU: 1030.52, 0.00309191/step Wall: 1030.52, 0.00309191/step, 0.150851 hours remaining, 241.226562 MB of memory in use. ENERGY: 324360 4091.5327 20586.2380 14697.3848 242.6653 -203107.5408 2905.3838 116.2497 0.0000 52158.9265 -108309.1600 299.7581 -160468.0864 -107952.3382 299.5875 -171.6434 -144.7090 765315.4972 26.8946 26.7262 LDB: ============= START OF LOAD BALANCING ============== 1043.77 LDB: Largest compute 7017 load 0.028784 is 14.7% of average load 0.196047 LDB: Average compute 0.004367 is 2.2% of average load 0.196047 LDB: TIME 1043.78 LOAD: AVG 0.196047 MAX 0.214825 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 241.227 MB LDB: TIME 1043.78 LOAD: AVG 0.196047 MAX 0.214825 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 241.227 MB LDB: TIME 1043.78 LOAD: AVG 0.196047 MAX 0.214825 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 241.227 MB LDB: ============== END OF LOAD BALANCING =============== 1043.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1043.79 PRESSURE: 324400 -100.99 -11.0878 -90.9698 1.85782 205.478 -68.3366 -72.4922 -6.68238 -237.471 GPRESSURE: 324400 -154.307 -20.1222 -26.1246 57.6817 217.509 -42.5507 20.5396 23.5839 -133.578 PRESSAVG: 324400 -102.473 109.267 -45.1651 111.584 102.988 -29.4107 -67.2407 5.9028 -44.0125 GPRESSAVG: 324400 -101.756 104.327 -47.6801 117.152 100.885 -25.8209 -64.5975 0.42058 -39.8753 TIMING: 324400 CPU: 1030.65, 0.00340385/step Wall: 1030.65, 0.00340385/step, 0.166032 hours remaining, 238.652344 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: 324400 3958.4624 20619.8158 14701.5089 241.1488 -202963.1595 2989.1364 121.8516 0.0000 51934.1090 -108397.1265 298.4660 -160331.2355 -108032.7793 299.5777 -44.3279 -23.4588 765556.3878 -14.4991 -13.5820 PRESSURE: 324440 -8.96226 9.72165 164.602 77.9334 94.8163 -186.849 248.136 -83.572 -305.132 GPRESSURE: 324440 35.8546 -39.8213 141.84 -5.36376 47.842 -263.137 285.135 -50.5721 -221.837 PRESSAVG: 324440 49.4572 -35.2349 -75.1159 6.90692 17.8696 -72.6304 -21.2424 12.2573 -26.5336 GPRESSAVG: 324440 49.8768 -31.2077 -72.3699 3.14141 20.3504 -70.5315 -27.9795 14.5811 -31.8691 TIMING: 324440 CPU: 1030.78, 0.0031084/step Wall: 1030.78, 0.0031084/step, 0.151586 hours remaining, 238.980469 MB of memory in use. ENERGY: 324440 4018.9861 20375.9485 14719.6111 242.6679 -203245.4591 3097.4299 112.4788 0.0000 52426.5457 -108251.7910 301.2961 -160678.3368 -107893.5832 299.6995 -73.0926 -46.0466 763471.8509 13.5977 12.7860 PRESSURE: 324480 -92.2362 -388.863 -77.895 -299.243 -103.937 -104.765 13.7107 5.16824 -86.9475 GPRESSURE: 324480 -43.0919 -304.109 -13.7031 -274.249 -45.4138 -111.39 -93.0295 -30.2163 -107.444 PRESSAVG: 324480 -89.3826 -224.805 -51.4273 -144.09 105.053 -117.865 46.8126 -6.35675 62.2108 GPRESSAVG: 324480 -84.5983 -217.425 -45.1472 -142.459 102.697 -123.137 40.2256 -5.81359 60.5562 TIMING: 324480 CPU: 1030.9, 0.00309894/step Wall: 1030.9, 0.00309894/step, 0.15109 hours remaining, 238.980469 MB of memory in use. ENERGY: 324480 4004.4116 20517.1449 14675.8434 268.1125 -202962.7150 2782.0107 120.1470 0.0000 52275.2937 -108319.7511 300.4268 -160595.0449 -107954.5601 299.5546 -94.3737 -65.3165 764092.7419 25.9603 26.2183 PRESSURE: 324520 217.042 -121.702 -221.808 -30.4653 89.2533 -50.8089 -111.371 27.2289 171.249 GPRESSURE: 324520 200.458 -216.377 -358.682 -94.3606 126.597 23.4135 75.7798 -149.541 213.204 PRESSAVG: 324520 -36.9847 -217.468 -122.807 -120.704 35.984 -66.619 -26.8588 26.6815 -25.7024 GPRESSAVG: 324520 -42.5 -227.43 -127.456 -126.594 37.1536 -59.9609 -6.79798 24.5752 -20.996 TIMING: 324520 CPU: 1031.02, 0.00308967/step Wall: 1031.02, 0.00308966/step, 0.150604 hours remaining, 238.980469 MB of memory in use. ENERGY: 324520 3969.9332 20614.6731 14744.3900 248.8202 -203159.5521 2875.5023 116.9580 0.0000 52167.0133 -108422.2620 299.8045 -160589.2753 -108048.5945 300.0970 159.1814 180.0864 763792.8323 -8.9010 -8.7808 PRESSURE: 324560 -89.0137 157.318 -88.4544 200.536 314.108 -131.17 7.87762 6.2737 99.1798 GPRESSURE: 324560 -49.5071 223.672 -66.6756 91.3943 359.067 -92.0814 81.6639 52.8348 88.0124 PRESSAVG: 324560 38.0432 -61.6899 -157.15 -1.45656 64.9304 -85.3218 -39.4969 18.0249 -85.9872 GPRESSAVG: 324560 40.3915 -59.4469 -158.935 3.13449 63.0924 -93.3906 -56.417 27.7348 -84.2859 TIMING: 324560 CPU: 1031.15, 0.00311686/step Wall: 1031.15, 0.00311687/step, 0.151895 hours remaining, 239.218750 MB of memory in use. ENERGY: 324560 3913.6589 20458.2817 14715.7340 246.8238 -203356.1304 3055.2387 112.2868 0.0000 52427.3421 -108426.7644 301.3007 -160854.1065 -108065.3451 299.6272 108.0915 132.5242 762682.3102 5.6621 6.3993 PRESSURE: 324600 -12.383 -290.737 10.8429 -248.669 -259.521 -352.974 16.9181 -226.166 -511.987 GPRESSURE: 324600 6.82635 -219.278 -28.3459 -204.767 -194.736 -290.676 52.156 -232.622 -506.179 PRESSAVG: 324600 -109.02 -10.9241 -18.646 36.9795 48.3052 -74.8416 24.1019 61.1485 -13.2082 GPRESSAVG: 324600 -111.999 -5.61481 -6.99529 37.677 55.4639 -79.6482 19.8271 66.4573 -17.7362 TIMING: 324600 CPU: 1031.27, 0.00311613/step Wall: 1031.27, 0.00311613/step, 0.151825 hours remaining, 239.218750 MB of memory in use. ENERGY: 324600 3952.4002 20528.4447 14736.9751 246.4309 -203201.7905 3028.8261 117.2846 0.0000 52197.3109 -108394.1180 299.9787 -160591.4289 -108036.3567 299.9413 -261.2970 -231.3628 763822.3835 -24.6410 -24.7572 PRESSURE: 324640 -218.437 11.3371 158.243 13.3571 -348.67 -151.969 168.732 -37.1396 -465.943 GPRESSURE: 324640 -251.189 0.744214 136.476 4.51371 -313.649 -175.629 170.082 -38.2547 -389.109 PRESSAVG: 324640 -21.7378 -58.0258 -45.2082 -36.1014 -24.9577 -24.728 -25.6261 93.2245 11.8781 GPRESSAVG: 324640 -24.7289 -57.167 -59.8831 -46.5277 -30.0945 -25.8665 -10.6849 91.6017 18.6081 TIMING: 324640 CPU: 1031.4, 0.00308638/step Wall: 1031.4, 0.00308638/step, 0.150341 hours remaining, 239.218750 MB of memory in use. ENERGY: 324640 3973.2102 20524.1563 14790.2150 245.0429 -202793.0176 2683.6160 114.3314 0.0000 52049.6237 -108412.8221 299.1299 -160462.4458 -108049.8036 299.3488 -344.3502 -317.9824 766054.1339 -11.6058 -12.0717 PRESSURE: 324680 -32.5919 -77.4476 42.0412 -78.1965 -133.671 -37.6871 55.6743 19.62 -313.011 GPRESSURE: 324680 -35.8129 -41.5223 110.947 -66.9218 -66.788 -97.2788 -31.2124 93.2054 -288.515 PRESSAVG: 324680 3.84387 26.3681 -7.1698 23.4307 21.3422 -41.1371 1.03592 45.2282 -11.2169 GPRESSAVG: 324680 11.5501 18.3187 2.16461 30.1116 22.6692 -31.9012 -10.847 38.6435 -19.3608 TIMING: 324680 CPU: 1031.52, 0.00308431/step Wall: 1031.52, 0.00308431/step, 0.150206 hours remaining, 239.218750 MB of memory in use. ENERGY: 324680 4044.7672 20635.4804 14726.3912 233.0156 -203516.8769 3239.3851 116.3478 0.0000 52173.5205 -108347.9691 299.8419 -160521.4896 -107994.1776 299.6847 -159.7581 -130.3719 764656.1050 4.6564 4.9528 PRESSURE: 324720 295.238 79.6963 -212.596 74.643 -111.937 -189.372 -221.416 -169.022 504.691 GPRESSURE: 324720 417.34 -4.79624 -160.612 63.3969 -71.9911 -159.307 -133.051 -27.659 405.237 PRESSAVG: 324720 -41.3011 -5.08887 41.2682 -11.1449 -25.7563 -111.97 51.4113 -75.3151 30.1512 GPRESSAVG: 324720 -47.2864 8.03146 37.7275 -10.5597 -26.9883 -112.582 60.7337 -71.7781 37.2897 TIMING: 324720 CPU: 1031.64, 0.00310682/step Wall: 1031.64, 0.00310682/step, 0.151267 hours remaining, 239.218750 MB of memory in use. ENERGY: 324720 3974.6704 20418.8588 14689.2414 240.0779 -203134.8947 3011.5595 111.3397 0.0000 52301.3377 -108387.8093 300.5765 -160689.1470 -108011.9581 300.3923 229.3306 250.1952 764102.1442 -12.3021 -12.3283 PRESSURE: 324760 -43.442 -125.116 67.6769 -119.283 -172.795 -12.96 16.4127 -33.6941 190.922 GPRESSURE: 324760 31.05 -130.296 -22.8706 -121.7 -173.326 -47.826 71.2312 -98.4975 207.205 PRESSAVG: 324760 -19.1141 -43.1101 81.4455 -47.2624 33.5414 -72.018 53.987 -74.2076 57.8552 GPRESSAVG: 324760 -15.9445 -51.7261 90.2505 -48.079 30.0782 -81.2303 47.6668 -84.2666 60.1278 TIMING: 324760 CPU: 1031.77, 0.00310718/step Wall: 1031.77, 0.00310718/step, 0.151251 hours remaining, 239.218750 MB of memory in use. ENERGY: 324760 4044.5133 20525.8802 14655.7039 237.7842 -203391.7344 3340.7560 110.9825 0.0000 52127.5809 -108348.5334 299.5779 -160476.1143 -107984.7697 299.8052 -8.4383 21.6431 764042.5191 24.0942 24.7538 PRESSURE: 324800 -128.45 69.8225 62.1393 84.0936 -364.993 -0.305682 -27.8966 -19.4396 -41.4594 GPRESSURE: 324800 -121.128 51.4801 152.133 180.05 -282.469 -35.812 -116.842 23.8725 -62.5176 PRESSAVG: 324800 50.6301 39.1805 98.7553 53.3171 63.7718 97.8232 26.2171 75.3752 2.00923 GPRESSAVG: 324800 51.9453 46.4698 92.5108 60.5437 62.3666 110.084 28.6225 76.0209 1.13222 TIMING: 324800 CPU: 1031.89, 0.00311636/step Wall: 1031.89, 0.00311636/step, 0.151663 hours remaining, 239.218750 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: 324800 4050.3906 20666.0228 14620.6264 247.7271 -203113.4504 2987.5549 115.7800 0.0000 52164.3436 -108261.0050 299.7892 -160425.3486 -107906.0630 299.9932 -178.3009 -155.3713 764825.1147 38.8037 38.4814 PRESSURE: 324840 -397.905 22.743 118.636 75.4687 59.6961 129.732 -23.8494 81.0007 -642.261 GPRESSURE: 324840 -347.763 -103.057 102.219 109.823 63.8148 89.2672 -49.3636 17.4369 -593.868 PRESSAVG: 324840 -103.343 72.0574 145.523 104.829 154.761 -8.79461 20.4819 -42.2863 -50.0934 GPRESSAVG: 324840 -99.9511 58.8609 152.837 101.442 153.908 -17.1626 18.9219 -42.3301 -51.3268 TIMING: 324840 CPU: 1032.02, 0.00310622/step Wall: 1032.02, 0.00310623/step, 0.151135 hours remaining, 239.218750 MB of memory in use. ENERGY: 324840 4023.2712 20659.5069 14644.0464 236.3370 -203023.1912 2988.3742 122.9483 0.0000 52179.7948 -108168.9123 299.8780 -160348.7072 -107801.0179 300.0946 -326.8232 -292.6056 764982.4236 0.4414 0.8767 PRESSURE: 324880 -375.071 14.9931 -76.9651 84.9798 -151.481 231.276 -158.861 161.989 -89.1226 GPRESSURE: 324880 -380.177 57.7017 -63.4813 152.932 -77.1265 277.9 -159.326 182.675 -103.276 PRESSAVG: 324880 -9.34634 -65.9022 38.2199 -7.1071 82.2783 156.954 -75.6592 92.1523 22.7154 GPRESSAVG: 324880 -18.6906 -59.0389 29.0876 -5.37288 88.0617 159.419 -73.9901 100.784 25.7295 TIMING: 324880 CPU: 1032.14, 0.00309828/step Wall: 1032.14, 0.00309828/step, 0.150714 hours remaining, 239.218750 MB of memory in use. ENERGY: 324880 4031.6818 20596.0612 14679.5529 252.9304 -202675.2925 2917.6565 125.3124 0.0000 51961.9141 -108110.1833 298.6258 -160072.0974 -107753.3429 299.6132 -205.2250 -186.8595 766971.3630 31.8825 31.7002 PRESSURE: 324920 -101.103 47.4805 200.619 121.731 34.7945 108.233 251.331 115.941 -48.6326 GPRESSURE: 324920 -57.8693 13.4932 126.309 157.166 58.8421 137.313 144.53 -56.1704 -28.4699 PRESSAVG: 324920 -19.5768 -7.69315 49.2365 70.9502 46.8125 80.1122 31.4273 49.8293 -20.0577 GPRESSAVG: 324920 -13.1779 -6.37013 52.0283 63.3983 44.0161 77.503 33.7414 42.3813 -22.2488 TIMING: 324920 CPU: 1032.27, 0.00308628/step Wall: 1032.27, 0.00308628/step, 0.150096 hours remaining, 239.218750 MB of memory in use. ENERGY: 324920 4043.5088 20511.6169 14688.5828 223.9481 -203293.9911 3273.3914 121.9213 0.0000 52258.6666 -108172.3552 300.3313 -160431.0218 -107812.6459 300.1438 -38.3137 -9.1657 765620.9403 2.3927 2.8631 PRESSURE: 324960 -51.0381 -80.6645 -42.2242 -23.2969 424.824 -76.7495 46.4503 -106.679 -4.76289 GPRESSURE: 324960 -98.707 -120.565 25.5605 9.45126 545.973 -87.0109 -18.0635 12.623 16.2646 PRESSAVG: 324960 -65.1525 -25.0177 -22.1801 41.7606 103.154 -20.9502 62.8786 -33.1065 26.3422 GPRESSAVG: 324960 -64.9333 -21.6944 -14.9928 41.6428 107.112 -17.913 54.0382 -28.408 22.9121 TIMING: 324960 CPU: 1032.39, 0.00308868/step Wall: 1032.39, 0.00308868/step, 0.150178 hours remaining, 239.218750 MB of memory in use. ENERGY: 324960 3968.0833 20588.2430 14714.8345 225.2663 -202917.5314 3017.6297 125.1282 0.0000 52057.9957 -108220.3506 299.1780 -160278.3463 -107855.4402 299.4086 123.0078 154.5102 765501.4893 21.4477 21.6968 PRESSURE: 325000 -96.1368 -281.643 -282.488 -268.62 284.366 135.448 -190.821 92.0007 96.0515 GPRESSURE: 325000 -26.1178 -216.185 -236.671 -170.914 319.476 93.907 -135.452 78.2111 76.6359 PRESSAVG: 325000 -85.8848 -132.415 -15.8919 -95.4693 99.1673 8.11786 70.6783 -36.8527 -97.2065 GPRESSAVG: 325000 -91.0626 -130.782 -19.2416 -96.0488 103.017 -0.756733 77.5409 -31.6137 -95.6323 TIMING: 325000 CPU: 1032.51, 0.00314482/step Wall: 1032.51, 0.00314481/step, 0.152873 hours remaining, 239.218750 MB of memory in use. ENERGY: 325000 3986.3085 20516.2738 14707.3522 250.6277 -203499.6870 3410.3161 121.2193 0.0000 52237.5870 -108270.0024 300.2101 -160507.5894 -107916.9576 300.4747 94.7604 123.3315 765408.7231 -27.9747 -27.8926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 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: 325040 -279.027 35.0066 -70.4807 4.24273 -119.013 -188.541 -18.3941 -145.465 -523.055 GPRESSURE: 325040 -219.913 10.263 -199.543 122.451 -92.4369 -146.957 -49.3861 -206.267 -529.163 PRESSAVG: 325040 -53.362 -12.018 -228.618 -20.3565 18.5371 -2.9507 -157.721 -6.47469 -22.9539 GPRESSAVG: 325040 -46.6757 -27.5312 -236.951 -12.7395 14.5706 10.9852 -162.625 -6.02774 -24.0075 TIMING: 325040 CPU: 1032.71, 0.00492372/step Wall: 1032.71, 0.00492372/step, 0.239293 hours remaining, 239.218750 MB of memory in use. ENERGY: 325040 3997.7583 20537.1616 14753.0594 254.2554 -203503.9710 3396.5698 123.1381 0.0000 52268.6483 -108173.3801 300.3886 -160442.0284 -107805.5288 300.2220 -307.0317 -280.5043 766140.1109 -19.2596 -18.7042 PRESSURE: 325080 -513.995 -213.132 91.1872 -248.575 -309.841 88.5156 146.844 177.705 -412.515 GPRESSURE: 325080 -446.942 -152.371 127.033 -87.5756 -266.576 43.4943 216.682 57.1442 -447.758 PRESSAVG: 325080 0.440985 -5.89171 -97.1155 -41.5283 159.139 -34.3843 -31.8509 39.3747 49.9076 GPRESSAVG: 325080 0.706663 -1.70485 -100.918 -46.1576 159.841 -45.2521 -23.9839 37.8205 49.1308 TIMING: 325080 CPU: 1032.83, 0.00308361/step Wall: 1032.83, 0.00308361/step, 0.149829 hours remaining, 239.218750 MB of memory in use. ENERGY: 325080 3948.0806 20558.8225 14779.0312 241.6213 -202751.8263 2933.8010 126.3765 0.0000 51998.0145 -108166.0789 298.8333 -160164.0934 -107800.6529 299.8220 -412.1171 -387.0922 767445.4257 69.8292 69.8927 PRESSURE: 325120 96.23 15.9518 24.6045 -0.156803 -319.083 -50.8665 64.5214 82.9104 85.4726 GPRESSURE: 325120 116.244 96.8199 -50.1108 -26.4721 -262.796 -19.8319 64.4635 38.0971 95.7473 PRESSAVG: 325120 -27.0805 -29.6693 91.3214 -54.2176 -13.8497 -108.557 128.928 11.6799 -102.98 GPRESSAVG: 325120 -28.9317 -34.7445 107.094 -48.7279 -15.6523 -103.805 118.244 6.4467 -97.5103 TIMING: 325120 CPU: 1032.96, 0.00310039/step Wall: 1032.96, 0.00310039/step, 0.15061 hours remaining, 239.218750 MB of memory in use. ENERGY: 325120 3973.7332 20425.1176 14659.1478 239.2444 -203235.6347 3222.5772 124.9592 0.0000 52294.0277 -108296.8277 300.5345 -160590.8554 -107938.6759 299.6380 -45.7936 -16.9348 766352.7962 -47.9699 -47.3648 PRESSURE: 325160 81.3224 -111.246 23.6122 -108.048 84.9859 -471.239 -1.44371 -352.747 119.809 GPRESSURE: 325160 36.4379 -125.065 108.875 -89.3384 203.114 -464.379 -15.5147 -268.875 111.078 PRESSAVG: 325160 -4.20834 50.153 53.0353 39.4371 -39.2553 -234.38 64.9215 -107.667 -21.1654 GPRESSAVG: 325160 -4.70346 62.9789 46.2195 35.0198 -40.9688 -238.611 77.281 -102.935 -19.6101 TIMING: 325160 CPU: 1033.08, 0.00309192/step Wall: 1033.08, 0.00309192/step, 0.150164 hours remaining, 239.218750 MB of memory in use. ENERGY: 325160 3948.0403 20474.7356 14732.3684 245.2098 -203397.8594 3229.3922 124.9081 0.0000 52328.1705 -108315.0346 300.7307 -160643.2051 -107956.1885 300.3441 95.3725 116.8766 766377.8966 -21.5430 -21.7608 PRESSURE: 325200 3.8542 39.8265 106.311 90.0379 -75.5693 82.7819 115.647 152.311 111.807 GPRESSURE: 325200 35.2062 -85.0711 42.5175 32.9502 -97.9813 152.947 28.2722 122.005 169.239 PRESSAVG: 325200 11.9876 -18.0522 51.9946 7.8704 -28.5323 -152.525 39.1198 -47.8713 55.4336 GPRESSAVG: 325200 14.3406 -23.2845 56.137 4.65204 -26.9074 -143.375 29.4225 -56.6414 51.1057 TIMING: 325200 CPU: 1033.21, 0.00308876/step Wall: 1033.21, 0.00308876/step, 0.149976 hours remaining, 239.218750 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: 325200 4038.1729 20485.4129 14752.4144 260.0540 -203056.5157 3039.9495 119.8315 0.0000 52072.6913 -108287.9891 299.2625 -160360.6805 -107917.0797 299.6123 13.3639 35.4880 766631.7560 12.9630 12.8463 PRESSURE: 325240 321.694 -224.001 -1.2902 -183.585 1.7501 -22.3296 67.5107 -17.2019 -132.561 GPRESSURE: 325240 296.869 -115.848 37.4649 -42.9937 71.4826 -149.558 4.34144 -125.764 -95.3071 PRESSAVG: 325240 102.61 -96.0493 -70.4693 -45.8061 52.686 -20.7095 -38.8528 17.9045 -11.647 GPRESSAVG: 325240 102.991 -99.9128 -72.0961 -48.3335 55.4398 -29.4941 -33.3193 29.0396 -14.2433 TIMING: 325240 CPU: 1033.33, 0.00308514/step Wall: 1033.33, 0.00308514/step, 0.149766 hours remaining, 239.218750 MB of memory in use. ENERGY: 325240 3966.1113 20622.7388 14698.1182 234.1258 -203127.0578 3206.2684 112.4293 0.0000 51958.8948 -108328.3712 298.6085 -160287.2660 -107972.3619 298.8156 63.6277 91.0150 764611.5490 47.8829 48.0623 PRESSURE: 325280 299.625 25.5949 -30.8239 55.8455 25.3706 -189.6 75.7577 -196.054 -101.518 GPRESSURE: 325280 372.122 52.5471 -113.38 -69.6471 30.604 -196.582 111.275 -10.8495 -113.246 PRESSAVG: 325280 189.235 67.9327 -9.46743 99.775 -89.2724 -17.357 90.299 -30.3872 -21.0009 GPRESSAVG: 325280 186.761 63.2347 -9.74305 98.7597 -90.0167 -15.3279 94.9249 -36.5267 -17.9244 TIMING: 325280 CPU: 1033.45, 0.00310761/step Wall: 1033.45, 0.0031076/step, 0.150822 hours remaining, 239.218750 MB of memory in use. ENERGY: 325280 4021.9576 20636.9934 14681.9555 254.6389 -203326.1074 3236.1243 106.0824 0.0000 52045.3522 -108343.0031 299.1054 -160388.3553 -107986.6464 298.9826 74.4925 96.4932 764623.5567 26.3206 26.2734 PRESSURE: 325320 -204.604 -68.4899 -322.867 -101.419 -155.389 -148.378 -199.688 -160.257 30.0719 GPRESSURE: 325320 -243.571 7.5209 -345.829 -44.5376 -79.5623 -111.682 -169.766 -228.291 76.4711 PRESSAVG: 325320 120.641 -71.7697 -198.766 -72.4695 -34.8289 -24.5356 -84.34 -23.9825 -54.7837 GPRESSAVG: 325320 116.329 -57.626 -208.314 -70.5572 -38.1121 -23.9101 -83.6066 -32.5628 -48.3852 TIMING: 325320 CPU: 1033.58, 0.00309556/step Wall: 1033.58, 0.00309557/step, 0.150204 hours remaining, 239.218750 MB of memory in use. ENERGY: 325320 3910.6481 20665.0671 14626.2961 240.5471 -203326.4738 3215.2679 118.3877 0.0000 52118.6496 -108431.6101 299.5266 -160550.2598 -108079.5862 299.3529 -109.9737 -82.2208 765695.0627 10.3429 9.9439 PRESSURE: 325360 11.9758 147.948 64.5803 118.416 -292.975 126.566 108.654 145.07 87.966 GPRESSURE: 325360 21.1549 44.9301 23.8124 -4.5328 -262.651 202.169 94.3357 157.796 104.966 PRESSAVG: 325360 43.6182 38.9394 10.9302 2.05809 31.3518 -39.556 101.458 -29.5839 28.9487 GPRESSAVG: 325360 47.6705 31.6296 15.9036 -0.771356 35.2031 -35.8938 91.659 -18.6795 23.4094 TIMING: 325360 CPU: 1033.7, 0.00311211/step Wall: 1033.7, 0.0031121/step, 0.150971 hours remaining, 239.218750 MB of memory in use. ENERGY: 325360 3895.2070 20452.2281 14616.1930 243.3532 -203236.8156 3112.3550 111.1731 0.0000 52325.4617 -108480.8444 300.7151 -160806.3061 -108114.6662 299.5659 -64.3446 -45.5101 765270.9318 34.6396 35.4277 PRESSURE: 325400 -36.0447 23.9711 120.473 -4.46962 -243.852 -51.5398 95.0269 -93.8997 -216.508 GPRESSURE: 325400 -20.5608 76.856 230.596 106.634 -211.056 -89.6046 11.7688 -109.214 -179.905 PRESSAVG: 325400 112.987 -6.46472 36.8307 -35.9615 -92.3639 31.6299 38.8775 14.1995 13.1737 GPRESSAVG: 325400 115.075 2.52658 39.8132 -34.7891 -96.6771 35.6992 41.6288 9.19995 15.5063 TIMING: 325400 CPU: 1033.83, 0.00308415/step Wall: 1033.83, 0.00308415/step, 0.149581 hours remaining, 239.218750 MB of memory in use. ENERGY: 325400 3983.3500 20360.2563 14709.7057 254.2213 -203337.4466 3213.9594 104.7493 0.0000 52318.0068 -108393.1978 300.6723 -160711.2046 -108023.0207 300.0773 -165.4683 -137.1741 764625.9324 11.2657 11.3013 PRESSURE: 325440 -487.987 271.369 36.4689 267.985 -90.1772 252.732 3.7765 231.11 -70.3753 GPRESSURE: 325440 -495.702 296.208 93.4059 242.251 -8.19082 220.312 -18.0003 243.116 -59.5287 PRESSAVG: 325440 -5.31663 5.66864 84.5297 -11.475 -31.0975 36.827 71.5026 -3.17958 85.147 GPRESSAVG: 325440 -9.46922 -1.4005 85.9223 -11.664 -22.9346 26.0901 68.1423 -7.38212 80.7241 TIMING: 325440 CPU: 1033.95, 0.00310313/step Wall: 1033.95, 0.00310313/step, 0.150467 hours remaining, 239.218750 MB of memory in use. ENERGY: 325440 3938.5302 20662.3933 14737.3769 237.2874 -202886.2309 2875.3793 99.4455 0.0000 51932.9702 -108402.8482 298.4595 -160335.8184 -108042.6315 299.7173 -216.1798 -187.8071 766324.2523 16.2443 16.1068 PRESSURE: 325480 355.616 79.7769 205.301 90.5385 207.696 -303.643 142.472 -253.755 -206.521 GPRESSURE: 325480 396.173 48.2239 321.306 -7.2204 209.346 -203.728 7.11204 -331.332 -165.609 PRESSAVG: 325480 -24.6442 22.7837 6.70634 26.8045 -71.8643 45.8339 -48.1024 53.1396 -25.6373 GPRESSAVG: 325480 -20.3748 32.4367 3.07468 17.9975 -79.5127 52.0136 -45.3299 70.2872 -24.9766 TIMING: 325480 CPU: 1034.07, 0.00307032/step Wall: 1034.07, 0.00307032/step, 0.148842 hours remaining, 239.218750 MB of memory in use. ENERGY: 325480 3896.7001 20340.1745 14704.9990 248.1528 -203174.0616 3139.9338 106.4485 0.0000 52283.5133 -108454.1396 300.4741 -160737.6529 -108085.6615 298.7710 118.9305 146.6367 764986.9848 -40.7153 -41.6214 PRESSURE: 325520 -11.6367 105.5 48.5789 125.373 73.9513 -10.1693 35.4815 51.78 141.405 GPRESSURE: 325520 -59.3988 18.8449 118.853 136.514 154.383 66.2626 21.036 -62.9349 184.343 PRESSAVG: 325520 -15.6737 69.6847 127.527 87.4672 64.9972 -106.326 87.3263 -56.5456 22.3882 GPRESSAVG: 325520 -17.1716 66.8651 127.883 97.631 72.7431 -106.336 89.7842 -74.5808 17.2289 TIMING: 325520 CPU: 1034.2, 0.00310857/step Wall: 1034.2, 0.00310857/step, 0.150662 hours remaining, 239.218750 MB of memory in use. ENERGY: 325520 3877.1678 20496.7951 14749.1786 246.3209 -203075.7067 3127.3626 113.2241 0.0000 52069.0779 -108396.5796 299.2417 -160465.6575 -108035.3840 299.6547 67.9066 93.1091 765642.0150 23.9039 24.2668 PRESSURE: 325560 -64.9597 120.519 -143.075 126.645 -225.902 61.533 -62.9478 112.89 -326.737 GPRESSURE: 325560 -22.3452 32.7972 -258.867 148.058 -176.435 61.3051 147.9 79.1982 -338.81 PRESSAVG: 325560 127.82 132.223 -55.0686 143.076 -122.452 -90.2662 -23.5123 -25.0511 26.6476 GPRESSAVG: 325560 126.62 118.693 -57.4377 145.709 -120.77 -86.2075 -25.5326 -14.5606 26.4698 TIMING: 325560 CPU: 1034.32, 0.00309791/step Wall: 1034.32, 0.00309792/step, 0.150111 hours remaining, 239.218750 MB of memory in use. ENERGY: 325560 3952.2088 20548.3347 14709.0228 250.8786 -202988.8541 3028.4624 113.6840 0.0000 52073.7626 -108312.5002 299.2686 -160386.2628 -107955.5161 299.0580 -205.8661 -179.1969 766020.4217 10.6716 10.7734 PRESSURE: 325600 -190.851 -104.97 144.218 -102.797 -363.314 -96.661 241.532 -33.1954 -23.5923 GPRESSURE: 325600 -150.905 -30.3559 142.495 -112.53 -354.744 -54.0803 134.183 -45.6064 -8.46062 PRESSAVG: 325600 -58.9992 -7.40575 -88.2368 -6.31002 23.9712 -45.6792 -1.21384 11.3407 -9.82357 GPRESSAVG: 325600 -59.4493 -8.37673 -96.3684 -6.42175 20.225 -57.8551 1.51854 9.29031 -3.56781 TIMING: 325600 CPU: 1034.45, 0.00311046/step Wall: 1034.45, 0.00311046/step, 0.150685 hours remaining, 239.218750 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: 325600 3890.8527 20594.7226 14700.5287 244.6336 -202708.5813 2635.1511 107.0748 0.0000 52157.3903 -108378.2275 299.7492 -160535.6178 -108018.1837 299.3171 -192.5858 -171.3697 766479.1472 -14.9505 -14.2640 PRESSURE: 325640 -282.364 289.606 -258.961 319.813 -394.954 77.002 -225.303 87.3327 -146.862 GPRESSURE: 325640 -258.643 328.84 -271.579 222.653 -406.234 137.021 -156.432 66.1551 -66.9473 PRESSAVG: 325640 90.4187 96.8381 -137.628 113.523 25.5437 -82.7609 -61.9178 -52.6211 -28.2286 GPRESSAVG: 325640 89.2508 96.4092 -133.048 114.85 19.6861 -65.903 -58.2578 -51.5815 -22.8309 TIMING: 325640 CPU: 1034.57, 0.00310432/step Wall: 1034.57, 0.00310432/step, 0.150353 hours remaining, 239.218750 MB of memory in use. ENERGY: 325640 3959.8743 20418.0146 14686.9368 264.4097 -203097.1620 3178.1433 109.1564 0.0000 52127.7679 -108352.8590 299.5790 -160480.6269 -107994.8581 299.1817 -274.7267 -243.9415 766047.8842 29.2446 28.7020 PRESSURE: 325680 -208.769 -11.0087 -46.786 83.738 225.301 105.35 -46.6611 104.875 48.2439 GPRESSURE: 325680 -164.797 -96.7374 -90.6796 245.438 237.81 50.2787 -15.6907 42.0525 50.1535 PRESSAVG: 325680 -10.3553 -6.68627 -55.5175 61.1107 -21.6443 -4.11582 -50.5145 3.04504 58.8507 GPRESSAVG: 325680 -1.92898 5.49183 -54.3422 56.1133 -19.9353 -8.03986 -60.6496 3.49761 51.2356 TIMING: 325680 CPU: 1034.69, 0.00309827/step Wall: 1034.69, 0.00309827/step, 0.150025 hours remaining, 239.218750 MB of memory in use. ENERGY: 325680 3974.3053 20451.7165 14779.3738 241.2780 -203205.9158 3148.6508 110.2163 0.0000 52144.0392 -108356.3359 299.6725 -160500.3751 -107988.7757 299.2285 21.5919 41.0553 766592.9394 8.9504 9.7904 PRESSURE: 325720 247.114 105.324 -123.731 185.894 9.92013 -165.62 -129.392 -181.488 198.651 GPRESSURE: 325720 232.978 70.0624 -115.004 147.884 111.548 -162.819 0.0564325 -118.472 185.82 PRESSAVG: 325720 66.9738 -8.08 17.1005 81.1904 -68.3624 -73.227 21.0268 -80.93 -45.2624 GPRESSAVG: 325720 63.5841 -13.603 15.3011 81.4809 -66.2786 -76.2127 32.379 -83.0903 -46.2823 TIMING: 325720 CPU: 1034.82, 0.00309622/step Wall: 1034.82, 0.00309621/step, 0.149891 hours remaining, 239.218750 MB of memory in use. ENERGY: 325720 3999.3587 20555.0977 14682.9905 252.8435 -203135.9766 3261.0280 108.5937 0.0000 52044.1868 -108231.8776 299.0987 -160276.0644 -107869.9537 298.8636 151.8947 176.7820 765820.6967 -15.5503 -16.3256 PRESSURE: 325760 108.727 -72.5018 -3.92903 -42.293 -38.701 -12.2822 -45.0576 -4.5221 294.085 GPRESSURE: 325760 203.228 -143.063 -1.86844 -8.26018 -29.5161 37.5927 -92.3341 -130.523 270.479 PRESSAVG: 325760 75.0522 -52.5075 14.2133 3.83939 45.3141 13.6566 -12.217 17.1438 13.3662 GPRESSAVG: 325760 73.3414 -59.6788 9.72201 7.53721 50.9389 16.4425 -13.2964 5.20142 11.2457 TIMING: 325760 CPU: 1034.94, 0.00308938/step Wall: 1034.94, 0.00308938/step, 0.149526 hours remaining, 239.218750 MB of memory in use. ENERGY: 325760 4020.2301 20355.9678 14687.1088 249.1002 -203116.3554 3300.9381 121.6879 0.0000 52215.8969 -108165.4257 300.0855 -160381.3225 -107809.4765 299.6442 121.3706 148.0636 765960.6175 44.5775 45.1753 PRESSURE: 325800 394.046 -101.18 -35.8176 -137.41 18.058 251.823 -85.1409 287.533 102.928 GPRESSURE: 325800 376.007 -101.624 -48.6151 -53.6292 35.7709 161.811 -46.687 306.296 164.676 PRESSAVG: 325800 102.093 -16.1152 67.1666 -16.2491 -8.50717 -8.13426 27.8847 21.1067 58.5064 GPRESSAVG: 325800 99.7338 -13.1058 72.4495 -15.7976 -15.7781 -17.2981 26.5023 34.6799 65.0379 TIMING: 325800 CPU: 1035.06, 0.00307289/step Wall: 1035.06, 0.00307289/step, 0.148694 hours remaining, 239.218750 MB of memory in use. ENERGY: 325800 3923.0590 20526.0280 14667.2883 258.9020 -203484.1815 3517.8248 112.6034 0.0000 52287.0616 -108191.4143 300.4945 -160478.4760 -107820.2216 299.3295 171.6773 192.1515 767220.7630 50.6972 49.6646 PRESSURE: 325840 -166.319 33.302 136.687 -44.6206 213.964 -33.3817 110.834 -2.87055 186.909 GPRESSURE: 325840 -71.5072 11.4092 201.578 -12.8702 123.647 9.68522 113.334 -88.4407 260.698 PRESSAVG: 325840 -45.0649 68.5257 57.7021 13.2566 18.3284 -26.4661 23.2852 -0.741918 -29.4229 GPRESSAVG: 325840 -40.778 71.3848 53.1596 13.4705 17.7625 -30.783 17.2872 -5.98358 -30.0409 TIMING: 325840 CPU: 1035.19, 0.00308284/step Wall: 1035.19, 0.00308284/step, 0.149141 hours remaining, 239.218750 MB of memory in use. ENERGY: 325840 3945.7516 20621.1471 14729.1531 255.3425 -203132.5498 3124.1589 114.5232 0.0000 52214.2091 -108128.2643 300.0758 -160342.4734 -107766.5044 299.8317 78.1849 104.2792 768066.8674 -18.7198 -17.6855 PRESSURE: 325880 314.829 -57.037 102.969 -150.162 87.4217 -115.447 95.2221 -102.205 -125.963 GPRESSURE: 325880 311.644 -16.7573 101.717 12.6384 173.907 -218.438 117.971 -85.0221 -119.848 PRESSAVG: 325880 -86.5797 110.689 75.3548 18.1863 -4.4348 94.4715 53.6112 108.928 -24.2259 GPRESSAVG: 325880 -84.5621 102.728 75.1714 20.6351 -5.5405 96.0152 59.3185 112.855 -25.9883 TIMING: 325880 CPU: 1035.31, 0.00310607/step Wall: 1035.31, 0.00310607/step, 0.15023 hours remaining, 239.218750 MB of memory in use. ENERGY: 325880 3962.9945 20611.4841 14672.3900 252.4449 -203030.0817 3167.0846 121.3071 0.0000 52123.4307 -108118.9459 299.5541 -160242.3766 -107758.1560 299.7603 92.0958 121.9008 767942.6799 -38.4135 -38.6970 PRESSURE: 325920 -241.118 42.0504 133.284 36.6739 219.045 85.9367 4.49045 125.322 -149.516 GPRESSURE: 325920 -180.169 6.34697 206.868 73.85 292.459 -8.56559 -31.0228 102.138 -187.673 PRESSAVG: 325920 -205.846 82.3908 75.0448 27.3645 41.3375 44.3872 15.1395 69.9514 36.7522 GPRESSAVG: 325920 -204.8 88.4453 83.4613 28.3425 48.3334 48.0418 9.04908 63.1437 31.0051 TIMING: 325920 CPU: 1035.44, 0.00310522/step Wall: 1035.44, 0.00310522/step, 0.150155 hours remaining, 239.218750 MB of memory in use. ENERGY: 325920 3989.8255 20671.9748 14627.0710 259.0530 -203302.2288 3145.1578 114.3848 0.0000 52302.9244 -108191.8376 300.5856 -160494.7619 -107839.7168 299.9160 -57.1964 -25.1276 765629.3547 -42.5854 -41.8206 PRESSURE: 325960 -499.999 -424.905 160.596 -329.337 -408.232 -0.266248 15.5603 28.4912 -291.776 GPRESSURE: 325960 -487.728 -393.166 125.119 -272.629 -369.674 -101.617 -194.911 176.43 -282.666 PRESSAVG: 325960 -15.8414 -139.624 91.074 -91.6723 76.3868 17.6011 -57.2321 62.6724 -85.3472 GPRESSAVG: 325960 -20.9768 -128.982 90.9176 -105.636 73.5604 19.6011 -52.2655 71.0916 -77.9612 TIMING: 325960 CPU: 1035.56, 0.00309772/step Wall: 1035.56, 0.00309772/step, 0.149758 hours remaining, 239.218750 MB of memory in use. ENERGY: 325960 4031.8629 20605.2948 14692.8158 244.4978 -202532.8714 2707.8097 121.7324 0.0000 51838.8310 -108290.0269 297.9185 -160128.8579 -107922.8843 299.5268 -400.0023 -380.0226 766718.2375 -8.2673 -8.4592 PRESSURE: 326000 -199.849 -248.08 103.994 -152.126 -234.203 120.949 -14.4653 142.072 -47.8202 GPRESSURE: 326000 -151.835 -306.492 87.1775 -192.06 -201.686 117.519 35.0669 96.549 -39.3834 PRESSAVG: 326000 38.4059 -160.309 203.663 -59.5654 46.102 17.6148 70.9587 31.7045 57.8861 GPRESSAVG: 326000 39.3863 -169.128 207.738 -47.7796 46.4266 11.673 63.9402 24.7513 57.1167 TIMING: 326000 CPU: 1035.69, 0.00315774/step Wall: 1035.69, 0.00315774/step, 0.152624 hours remaining, 239.218750 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: 326000 3995.6732 20537.8237 14613.9973 260.2360 -202858.2441 3008.7313 112.5893 0.0000 52165.2256 -108163.9676 299.7943 -160329.1933 -107803.5482 299.8385 -160.6241 -130.9681 766071.3043 47.4646 47.6432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 326000 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: 326040 -14.9953 -124.472 6.70546 -55.9832 -208.912 -218.053 -45.4257 -162.71 -88.2057 GPRESSURE: 326040 -24.5364 -21.963 24.7792 -70.0668 -146.817 -229.712 114.585 -191.234 -60.8415 PRESSAVG: 326040 -26.8765 -101.193 126.564 -17.355 -3.425 -40.1921 43.4767 1.48927 0.553548 GPRESSAVG: 326040 -20.1559 -107.934 128.638 -20.9469 -13.4799 -34.3666 41.9335 4.83191 3.23424 TIMING: 326040 CPU: 1035.86, 0.00427794/step Wall: 1035.86, 0.00427793/step, 0.206719 hours remaining, 239.343750 MB of memory in use. ENERGY: 326040 4027.2502 20551.6585 14616.7642 257.5935 -203165.6139 3194.7594 109.2312 0.0000 52227.3361 -108181.0209 300.1512 -160408.3569 -107827.7039 299.8445 -104.0377 -77.3984 766629.7277 -9.9160 -10.1338 PRESSURE: 326080 -120.577 51.4357 114.774 81.8735 311.455 -77.6065 142.945 -18.0624 -453.094 GPRESSURE: 326080 -53.253 -59.0526 155.711 48.2805 253.627 -43.5262 10.1326 -14.3228 -381.254 PRESSAVG: 326080 91.0989 -2.59629 35.0571 42.4921 -125.65 -46.628 26.0277 6.22991 -99.5953 GPRESSAVG: 326080 84.2272 0.872098 28.1708 39.2512 -113.794 -47.2407 35.4042 -3.11334 -103.71 TIMING: 326080 CPU: 1035.98, 0.00308642/step Wall: 1035.98, 0.00308642/step, 0.149108 hours remaining, 239.343750 MB of memory in use. ENERGY: 326080 3980.0242 20573.8267 14601.0468 230.8475 -203006.4423 3094.6822 113.9028 0.0000 52159.0766 -108253.0353 299.7589 -160412.1120 -107888.6760 299.8427 -87.4056 -60.2933 766206.1331 -44.7154 -44.4255 PRESSURE: 326120 -4.70281 -32.4512 -159.563 -1.97404 -238.242 -83.5142 -139.246 -76.8626 231.219 GPRESSURE: 326120 -43.2542 15.4772 -111.789 89.2638 -143.259 -163.284 -158.927 5.48821 256.444 PRESSAVG: 326120 74.3957 -34.3945 55.9376 6.1418 -44.8831 -25.5103 87.6596 11.6049 91.0188 GPRESSAVG: 326120 81.7046 -24.1077 65.3003 1.46683 -50.1104 -23.3731 88.4225 26.941 90.9917 TIMING: 326120 CPU: 1036.1, 0.0030943/step Wall: 1036.1, 0.0030943/step, 0.149454 hours remaining, 239.343750 MB of memory in use. ENERGY: 326120 4007.7251 20453.5560 14683.9563 249.1765 -203364.1155 3368.5683 118.5402 0.0000 52226.9529 -108255.6401 300.1490 -160482.5930 -107889.5842 299.5009 -3.9084 23.3101 766008.8644 40.1771 40.8620 PRESSURE: 326160 21.0644 98.2515 9.76845 63.7888 183.445 43.5347 9.99768 45.994 -140.861 GPRESSURE: 326160 78.8387 35.3522 -29.5085 33.8106 213.912 98.2212 8.97481 43.9062 -150.882 PRESSAVG: 326160 43.2584 0.684361 68.313 -3.09332 -95.3804 -25.7139 72.5381 -29.5504 -38.6172 GPRESSAVG: 326160 36.7512 -5.0116 61.2127 7.13105 -88.9352 -22.8652 61.3169 -29.24 -39.96 TIMING: 326160 CPU: 1036.23, 0.00309959/step Wall: 1036.23, 0.00309959/step, 0.149676 hours remaining, 239.343750 MB of memory in use. ENERGY: 326160 3940.6555 20627.6971 14707.8118 270.0366 -203397.5432 3359.0686 113.3951 0.0000 52091.8056 -108287.0727 299.3723 -160378.8784 -107918.9000 299.8723 21.2162 47.2894 765656.1044 -30.2464 -30.7147 PRESSURE: 326200 33.3042 0.593268 -96.0698 -61.0281 72.5034 -10.0372 -43.3212 -93.3845 -20.5202 GPRESSURE: 326200 9.43847 116.756 -54.2528 -17.3792 115.66 64.9546 -56.7112 -125.567 48.6428 PRESSAVG: 326200 1.91193 10.3907 6.84197 -44.0276 119.162 105.197 29.9958 76.1742 70.5561 GPRESSAVG: 326200 9.43651 12.7951 1.00851 -47.5177 117.942 109.998 42.8749 67.8271 65.6609 TIMING: 326200 CPU: 1036.35, 0.00310771/step Wall: 1036.35, 0.00310771/step, 0.150033 hours remaining, 239.343750 MB of memory in use. ENERGY: 326200 3967.5021 20536.8310 14627.1430 246.5538 -202697.4297 2896.0663 118.4249 0.0000 52060.4029 -108244.5057 299.1919 -160304.9087 -107877.4649 299.9053 28.4292 57.9138 766802.4564 63.8765 64.3463 PRESSURE: 326240 134.688 -196.762 -239.338 -203.666 319.556 289.241 -130.235 127.301 412.398 GPRESSURE: 326240 170.078 -204.341 -237.746 -173.621 377.713 187.156 -140.365 167.766 395.467 PRESSAVG: 326240 -16.4457 41.8644 -108.924 3.57421 -69.1328 122.633 -29.6985 -4.02132 76.5942 GPRESSAVG: 326240 -23.3858 36.5143 -105.837 8.14138 -67.831 109.497 -35.525 4.37612 81.9042 TIMING: 326240 CPU: 1036.48, 0.00312201/step Wall: 1036.48, 0.00312201/step, 0.150689 hours remaining, 239.343750 MB of memory in use. ENERGY: 326240 4039.1105 20639.7092 14655.0239 262.0822 -203143.7074 3200.8710 124.3447 0.0000 52051.5322 -108171.0337 299.1409 -160222.5659 -107811.8053 299.8669 288.8805 314.4197 765258.0055 -2.9948 -3.1042 PRESSURE: 326280 152.485 8.87669 -206.35 44.3282 -20.8206 44.0844 -108.04 -112.254 -311.874 GPRESSURE: 326280 145.97 27.9521 -230.051 77.1942 -0.261572 147.789 -43.924 46.075 -271.318 PRESSAVG: 326280 -43.4988 -95.4355 -112.331 -73.5138 28.207 134.83 -5.62611 -38.0755 -7.10958 GPRESSAVG: 326280 -46.1478 -95.4804 -103.056 -67.1636 30.7122 135.954 -12.4765 -48.4776 -7.38385 TIMING: 326280 CPU: 1036.6, 0.00309796/step Wall: 1036.6, 0.00309796/step, 0.149494 hours remaining, 239.343750 MB of memory in use. ENERGY: 326280 4003.9701 20564.1005 14722.6387 235.1190 -202635.9405 2944.3272 124.5415 0.0000 51911.4627 -108129.7807 298.3359 -160041.2434 -107762.7640 299.4868 -60.0698 -41.8697 766616.2916 -7.4671 -7.6065 PRESSURE: 326320 -354.648 2.53872 7.76087 6.99794 -35.2391 175.936 66.7563 77.7051 -48.8047 GPRESSURE: 326320 -239.324 66.3685 -33.1314 -36.1559 -73.3329 171.137 63.7431 -46.2854 -50.3311 PRESSAVG: 326320 -62.249 16.0714 -143.514 32.4217 -22.4648 146.985 -66.379 12.9073 5.10173 GPRESSAVG: 326320 -53.7714 13.7069 -162.174 23.5311 -28.6934 144.021 -49.2961 12.1168 3.15207 TIMING: 326320 CPU: 1036.73, 0.00311133/step Wall: 1036.73, 0.00311132/step, 0.150104 hours remaining, 239.343750 MB of memory in use. ENERGY: 326320 3973.6003 20523.5719 14734.2484 240.9809 -202886.2522 2778.2406 118.7684 0.0000 52444.0480 -108072.7936 301.3967 -160516.8417 -107694.2352 299.7937 -146.2304 -120.9960 765690.7270 -26.5374 -26.4376 PRESSURE: 326360 7.38119 -116.104 -29.9068 -158.872 152.637 307.713 -9.38488 250.626 -592.201 GPRESSURE: 326360 -59.1306 -122.916 -28.0861 -184.415 262.911 346.419 8.23742 301.977 -576.073 PRESSAVG: 326360 75.9789 72.065 -24.5453 61.1153 96.3365 86.7832 21.3154 17.0716 11.4603 GPRESSAVG: 326360 66.8412 78.3685 -15.4873 61.9655 103.786 94.8757 20.0084 19.8814 11.5898 TIMING: 326360 CPU: 1036.85, 0.00309449/step Wall: 1036.85, 0.00309449/step, 0.149258 hours remaining, 239.343750 MB of memory in use. ENERGY: 326360 4001.7401 20458.6497 14738.4525 230.5497 -203052.1500 3043.4242 119.1759 0.0000 52383.5323 -108076.6255 301.0489 -160460.1578 -107708.1451 301.0895 -144.0609 -124.0977 765610.2078 61.2586 60.7391 PRESSURE: 326400 -58.5139 -98.943 54.0843 -183.746 -161.15 162.141 50.5468 87.4132 140.913 GPRESSURE: 326400 -60.4874 -175.468 45.1714 -55.5076 -99.6004 25.2786 41.7715 59.9141 150.2 PRESSAVG: 326400 -5.87305 -12.4714 -37.0655 -88.9154 69.0797 81.5686 -29.5253 19.8958 59.6502 GPRESSAVG: 326400 -0.463737 -5.3138 -36.4934 -98.3662 65.8026 75.2197 -38.9305 19.2731 58.9715 TIMING: 326400 CPU: 1036.97, 0.0030955/step Wall: 1036.97, 0.0030955/step, 0.149272 hours remaining, 239.343750 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: 326400 4013.6120 20610.4010 14725.2886 244.1040 -202925.6536 3137.0923 114.7881 0.0000 52048.5035 -108031.8641 299.1235 -160080.3676 -107672.1506 299.9444 -26.2503 -3.2961 765614.8905 40.9523 41.4368 PRESSURE: 326440 29.049 0.0694969 -4.14802 -89.3772 -219.72 -19.3076 22.6588 -11.1072 39.3014 GPRESSURE: 326440 64.7675 -31.8712 83.7867 -56.566 -174.807 -10.9534 -83.3371 -37.0169 23.1752 PRESSAVG: 326440 -127.597 -17.8379 -18.6351 -107.106 134.553 69.5687 -0.867352 42.2329 -50.1079 GPRESSAVG: 326440 -131.228 -30.1921 -15.3468 -88.5792 136.748 72.1743 -1.26855 43.7563 -47.7967 TIMING: 326440 CPU: 1037.1, 0.00309601/step Wall: 1037.1, 0.00309601/step, 0.149262 hours remaining, 239.343750 MB of memory in use. ENERGY: 326440 3985.5566 20478.7744 14647.9079 243.7257 -202864.3639 3106.7694 117.5677 0.0000 52230.8574 -108053.2048 300.1715 -160284.0622 -107692.7879 299.9916 -50.4564 -28.9549 766624.4903 -14.3838 -14.0922 PRESSURE: 326480 128.278 22.5184 85.9291 -9.31843 -222.729 -1.85077 91.2535 37.5087 -192.143 GPRESSURE: 326480 156.736 6.9902 22.7553 35.6357 -155.267 -37.8216 131.027 84.9725 -183.201 PRESSAVG: 326480 33.0117 35.531 -52.4219 -27.4559 6.31975 39.9728 -38.9995 73.7135 -4.15875 GPRESSAVG: 326480 36.2054 34.6113 -57.0633 -43.8762 1.44622 42.1898 -43.7867 83.6097 -2.20515 TIMING: 326480 CPU: 1037.22, 0.00312598/step Wall: 1037.22, 0.00312598/step, 0.150672 hours remaining, 239.343750 MB of memory in use. ENERGY: 326480 3926.6901 20613.9431 14688.1227 268.3822 -202824.3207 2995.4193 115.3130 0.0000 52247.1122 -107969.3382 300.2649 -160216.4504 -107601.4425 300.4439 -95.5314 -60.5772 766078.0907 11.7242 11.8155 PRESSURE: 326520 74.6811 -148.763 -121.729 -151.867 -56.7963 -228.258 -112.887 -155.108 137.542 GPRESSURE: 326520 89.7412 -152.845 18.8203 -134.03 0.276596 -258.115 5.75723 -95.3343 116.819 PRESSAVG: 326520 20.9794 -44.1342 26.0712 -59.3518 -41.1933 -88.3839 38.5619 -52.7807 51.4534 GPRESSAVG: 326520 20.5021 -35.7461 31.1197 -57.1248 -37.9108 -85.814 52.5724 -66.3295 49.0435 TIMING: 326520 CPU: 1037.35, 0.00308667/step Wall: 1037.35, 0.00308667/step, 0.148743 hours remaining, 239.343750 MB of memory in use. ENERGY: 326520 3980.9249 20748.2624 14673.5502 237.6544 -203037.5818 3139.7614 113.7216 0.0000 52125.7252 -108017.9818 299.5673 -160143.7069 -107662.6713 300.4754 51.8088 68.9456 766146.8307 10.4132 10.5449 PRESSURE: 326560 223.402 -60.8356 -82.4001 -49.1027 180.603 -246.568 -69.1759 -159.022 197.149 GPRESSURE: 326560 284.974 -107.541 -90.8452 45.618 227.975 -207.86 22.1573 -278.651 167.257 PRESSAVG: 326560 -3.22773 -77.292 -39.4974 -73.7167 -14.465 -53.2496 -31.3931 37.5919 31.011 GPRESSAVG: 326560 -3.59988 -85.5605 -45.7601 -67.043 -13.2613 -60.4388 -30.9467 41.0763 30.9203 TIMING: 326560 CPU: 1037.47, 0.00310068/step Wall: 1037.47, 0.00310068/step, 0.149384 hours remaining, 239.343750 MB of memory in use. ENERGY: 326560 3981.3098 20630.7160 14682.0552 260.0931 -203106.7943 3327.0254 109.8331 0.0000 52191.9748 -107923.7869 299.9480 -160115.7617 -107568.6588 299.6894 200.3846 226.7353 765835.4215 4.4394 4.6864 PRESSURE: 326600 -225.867 167.136 251.491 143.094 -163.878 -285.11 243.421 -235.626 170.503 GPRESSURE: 326600 -171.14 71.8324 193.394 221.804 -105.439 -241.359 63.5551 -123.235 137.107 PRESSAVG: 326600 -105.248 5.76788 106.256 -0.499835 91.0088 -156.896 106.737 -89.7887 33.0967 GPRESSAVG: 326600 -105.27 -5.95439 115.117 5.97954 91.1502 -147.064 97.8391 -94.1854 33.6553 TIMING: 326600 CPU: 1037.59, 0.00309671/step Wall: 1037.59, 0.00309671/step, 0.149158 hours remaining, 239.343750 MB of memory in use. ENERGY: 326600 3941.7475 20497.2539 14704.6075 263.9112 -202711.2214 3015.8356 109.5434 0.0000 52207.4014 -107970.9209 300.0367 -160178.3223 -107599.8720 299.8550 -73.0805 -46.4904 765360.7169 6.2859 6.5119 PRESSURE: 326640 -147.879 -149.536 -4.82991 -168.845 61.511 32.4324 -52.3269 71.5908 -432.375 GPRESSURE: 326640 -107.445 -57.1911 -48.9176 -133.452 30.9192 -0.507281 -42.2443 25.7935 -347.441 PRESSAVG: 326640 -149.055 -5.06806 42.1097 -26.2752 105.54 -82.7248 24.3648 -33.7323 25.5086 GPRESSAVG: 326640 -143.498 8.50093 39.0267 -33.6085 103.516 -87.1171 26.5008 -28.289 21.4566 TIMING: 326640 CPU: 1037.72, 0.00313458/step Wall: 1037.72, 0.00313458/step, 0.150948 hours remaining, 239.343750 MB of memory in use. ENERGY: 326640 4025.4395 20654.8825 14686.7102 232.9162 -202884.4561 3014.8944 116.8131 0.0000 52213.4158 -107939.3843 300.0712 -160152.8001 -107573.7634 300.2064 -172.9143 -141.3222 764350.3152 -6.0020 -6.1754 PRESSURE: 326680 -394.361 130.478 260.303 102.287 -266.039 256.555 220.168 284.913 -6.32654 GPRESSURE: 326680 -384.762 80.547 240.933 20.6647 -270.142 114.144 51.8534 237.827 45.5769 PRESSAVG: 326680 16.843 47.3673 47.8456 16.6494 -33.6181 -62.69 3.96292 -46.3267 40.175 GPRESSAVG: 326680 9.38282 46.7358 48.03 13.0313 -30.8761 -67.3237 4.03415 -39.7926 43.5657 TIMING: 326680 CPU: 1037.84, 0.00313832/step Wall: 1037.84, 0.00313832/step, 0.151093 hours remaining, 239.343750 MB of memory in use. ENERGY: 326680 3991.1247 20632.6754 14714.1570 254.4655 -202539.7711 2769.1633 116.2556 0.0000 52059.8663 -108002.0633 299.1888 -160061.9295 -107637.1432 300.0192 -222.2420 -203.1091 766568.6134 7.8000 7.3575 PRESSURE: 326720 -37.1851 -17.8377 -241.712 -13.2527 86.5419 -62.9832 -311.167 -66.0544 -132.267 GPRESSURE: 326720 -47.8426 59.4473 -127.898 -28.5828 112.249 -42.4044 -299.64 36.302 -63.8094 PRESSAVG: 326720 -11.4551 -13.8242 96.4721 -18.2264 58.6157 99.571 41.4993 125.554 32.2179 GPRESSAVG: 326720 -12.2129 -9.06331 93.0417 -12.7626 56.6898 101.827 45.0337 115.372 36.0461 TIMING: 326720 CPU: 1037.97, 0.00313198/step Wall: 1037.97, 0.00313199/step, 0.150753 hours remaining, 239.343750 MB of memory in use. ENERGY: 326720 3913.5712 20503.5658 14679.1884 237.7793 -203025.0448 3096.1171 112.1018 0.0000 52475.4703 -108007.2510 301.5772 -160482.7213 -107644.4601 299.6721 -27.6369 0.1990 765625.6945 26.4595 26.8410 PRESSURE: 326760 319.62 96.0782 81.4153 149.393 104.843 -117.427 67.9619 -120.003 -173.131 GPRESSURE: 326760 358.033 120.849 35.9882 95.1081 132.815 -77.1779 90.9802 -200.107 -168.134 PRESSAVG: 326760 4.45968 -25.2904 30.6442 5.15623 -64.4561 -81.5665 -13.841 -89.6708 54.9223 GPRESSAVG: 326760 8.64905 -25.3965 37.6063 -1.8294 -65.1916 -77.1066 -18.4857 -97.3705 49.8622 TIMING: 326760 CPU: 1038.09, 0.00311224/step Wall: 1038.09, 0.00311224/step, 0.149768 hours remaining, 239.343750 MB of memory in use. ENERGY: 326760 4027.1635 20500.4682 14721.9418 249.6853 -202990.0353 3026.7930 101.2177 0.0000 52304.7565 -108058.0093 300.5962 -160362.7658 -107690.9357 299.9759 83.7777 107.5713 764898.6692 -1.6914 -2.2268 PRESSURE: 326800 354.785 -76.1549 -15.4601 5.01678 -247.507 39.2911 59.9133 21.1742 394.523 GPRESSURE: 326800 232.183 -96.3749 -68.7586 69.4315 -89.352 100.218 80.7938 -59.1722 472.021 PRESSAVG: 326800 93.3405 -73.69 -107.075 -9.2455 29.9827 29.6853 -60.8617 22.4633 -73.4329 GPRESSAVG: 326800 95.1082 -78.4868 -110.056 -9.0833 23.9049 23.4145 -51.4162 28.2892 -68.7189 TIMING: 326800 CPU: 1038.22, 0.00310522/step Wall: 1038.22, 0.00310522/step, 0.149395 hours remaining, 239.343750 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: 326800 3951.0181 20543.9589 14695.1263 240.7569 -202622.0444 2943.5547 105.3227 0.0000 51957.3975 -108184.9092 298.5999 -160142.3068 -107816.5973 299.5997 167.2670 204.9506 764632.1009 16.6301 16.7647 PRESSURE: 326840 -111.463 28.8596 -203.499 82.4217 -18.7817 261.055 -102.084 216.336 451.451 GPRESSURE: 326840 -4.9616 54.2918 -210.108 118.967 -10.4896 211.208 -44.9895 159.583 400.286 PRESSAVG: 326840 133.003 -56.3948 -54.9282 22.0976 -73.8665 31.4644 36.4578 -11.6525 125.021 GPRESSAVG: 326840 129.384 -47.5997 -50.9771 26.3129 -64.6918 28.8828 26.3977 1.43667 119.307 TIMING: 326840 CPU: 1038.34, 0.00312034/step Wall: 1038.34, 0.00312034/step, 0.150088 hours remaining, 239.343750 MB of memory in use. ENERGY: 326840 3947.5716 20586.6190 14642.3177 259.6001 -203212.8612 3301.9601 109.9408 0.0000 52109.8770 -108254.9748 299.4762 -160364.8519 -107883.8007 299.2400 107.0689 128.2781 763809.7202 61.3859 61.3329 PRESSURE: 326880 -48.8382 3.26567 -36.2672 2.31148 -186.246 -133.61 28.332 -128.476 -143.302 GPRESSURE: 326880 -136.258 50.7208 -90.4562 -79.604 -140.113 -127.76 21.4086 -110.742 -28.2956 PRESSAVG: 326880 10.3939 64.8972 -115.97 82.5995 -50.6417 -24.7239 -25.2248 -46.7698 19.5108 GPRESSAVG: 326880 11.3453 60.5915 -115.183 82.0289 -57.5767 -15.8873 -29.3933 -58.014 24.4978 TIMING: 326880 CPU: 1038.47, 0.00310005/step Wall: 1038.47, 0.00310005/step, 0.149078 hours remaining, 239.343750 MB of memory in use. ENERGY: 326880 4013.6334 20617.1636 14719.4213 234.0699 -202995.9770 3117.6265 114.6497 0.0000 51889.7163 -108289.6962 298.2109 -160179.4125 -107924.9970 299.6153 -126.1289 -101.5556 765293.7053 -6.9123 -7.2445 PRESSURE: 326920 178.624 143.361 -27.2875 130.032 77.7241 -358.445 -30.9121 -217.266 74.2548 GPRESSURE: 326920 233.988 95.775 10.0542 221.02 162.587 -367.919 -61.418 -115.317 -1.63672 PRESSAVG: 326920 -56.0217 54.9392 -96.7147 41.7948 28.1227 -104.761 -71.4738 -29.9409 9.01646 GPRESSAVG: 326920 -52.0855 53.4681 -99.7641 49.429 33.0424 -105.696 -54.2627 -34.4956 1.33704 TIMING: 326920 CPU: 1038.59, 0.00312552/step Wall: 1038.59, 0.00312552/step, 0.150268 hours remaining, 239.343750 MB of memory in use. ENERGY: 326920 3940.1102 20569.9237 14755.2716 257.5854 -203180.0138 3141.4238 116.2379 0.0000 52267.1838 -108132.2774 300.3802 -160399.4612 -107774.6720 299.3142 110.2011 131.6460 765721.0401 -6.2942 -5.9020 PRESSURE: 326960 -223.217 19.2406 -185.896 50.993 -103.992 66.5925 -187.351 213.661 -15.5956 GPRESSURE: 326960 -255.711 -60.9611 -210.726 -69.7791 -53.7439 23.7171 -136.06 207.849 59.9813 PRESSAVG: 326960 -11.5429 -24.843 -31.3306 -10.3962 -3.81472 -214.595 -46.7351 -61.2108 50.678 GPRESSAVG: 326960 -13.8401 -25.6078 -32.659 -21.2734 -7.64321 -224.135 -47.9568 -48.6453 57.3596 TIMING: 326960 CPU: 1038.72, 0.00310978/step Wall: 1038.72, 0.00310977/step, 0.149477 hours remaining, 239.343750 MB of memory in use. ENERGY: 326960 4044.8614 20640.5929 14672.0760 238.8269 -203146.7499 3220.0557 117.2297 0.0000 52154.2933 -108058.8141 299.7314 -160213.1074 -107690.5020 300.0772 -114.2681 -83.1578 765790.5464 11.7735 11.9587 PRESSURE: 327000 213.317 -212.917 126.784 -234.039 115.672 11.7433 202.687 110.072 51.4769 GPRESSURE: 327000 266.162 -86.4395 70.0961 -199.552 162.96 97.8151 181.753 169.252 37.9034 PRESSAVG: 327000 35.6368 9.9716 -37.9735 17.2594 -47.8398 -40.7638 13.4675 79.9869 -49.5127 GPRESSAVG: 327000 39.7403 9.82881 -43.9977 23.3713 -49.6364 -36.6825 -1.24632 76.5522 -53.0952 TIMING: 327000 CPU: 1038.84, 0.00316127/step Wall: 1038.84, 0.00316127/step, 0.151917 hours remaining, 239.343750 MB of memory in use. ENERGY: 327000 3969.3464 20542.3671 14681.0168 227.4612 -202872.3619 3016.8926 120.4711 0.0000 52334.1137 -107980.6929 300.7649 -160314.8066 -107617.7057 299.7163 126.8218 155.6752 766359.2278 -20.5719 -20.9971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 327000 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: 327040 255.874 150.693 -46.2689 102.812 269.773 84.2867 -3.1253 71.7969 153.916 GPRESSURE: 327040 210.272 59.1224 -140.445 106.656 301.696 118.881 -39.8917 -42.1297 247.341 PRESSAVG: 327040 9.27186 98.4568 -115.562 62.3318 24.4916 33.0855 -58.641 76.0528 -25.4161 GPRESSAVG: 327040 7.14606 97.3988 -118.573 62.1656 23.231 28.4762 -45.4579 67.9655 -20.949 TIMING: 327040 CPU: 1039.06, 0.00545477/step Wall: 1039.06, 0.00545476/step, 0.262071 hours remaining, 239.343750 MB of memory in use. ENERGY: 327040 4029.7786 20635.9310 14762.9531 228.5318 -203205.1101 3245.2970 109.4457 0.0000 52221.4298 -107971.7431 300.1173 -160193.1729 -107612.4347 300.7588 226.5210 253.1030 765662.0442 2.7824 3.1427 PRESSURE: 327080 -19.8151 -215.294 -214.099 -235.824 159.76 -265.608 -262.941 -321.284 257.85 GPRESSURE: 327080 45.9901 -199.782 -154.631 -54.9428 215.501 -190.239 -200.257 -310.362 189.376 PRESSAVG: 327080 -16.4508 81.306 -65.1465 37.7699 13.6145 -16.405 -64.6001 -52.1671 61.0911 GPRESSAVG: 327080 -18.2405 72.5916 -53.7738 29.5457 21.0102 -7.92371 -61.3297 -42.6826 55.3242 TIMING: 327080 CPU: 1039.19, 0.00311182/step Wall: 1039.19, 0.00311183/step, 0.149472 hours remaining, 239.343750 MB of memory in use. ENERGY: 327080 3981.2963 20611.6797 14614.1008 248.8412 -203199.7940 3276.2403 106.2272 0.0000 52370.7668 -107990.6417 300.9755 -160361.4084 -107603.9858 300.5374 132.5981 150.2892 766290.9844 19.4183 19.3647 PRESSURE: 327120 17.7626 61.2887 120.822 42.7558 145.855 -15.7768 17.293 -88.8178 -294.388 GPRESSURE: 327120 -83.8152 89.7547 129.814 13.8777 205.484 40.6809 113.211 -28.9342 -171.292 PRESSAVG: 327120 31.5507 26.989 125.513 13.5302 -14.2825 30.569 35.3526 -37.8817 8.86928 GPRESSAVG: 327120 33.1117 38.2381 122.311 11.5415 -18.5347 37.9386 15.3351 -47.7314 12.0542 TIMING: 327120 CPU: 1039.31, 0.00310258/step Wall: 1039.31, 0.00310258/step, 0.148993 hours remaining, 239.343750 MB of memory in use. ENERGY: 327120 4010.6689 20711.2595 14730.2240 237.2198 -203063.8761 3106.8151 117.7420 0.0000 52107.7500 -108042.1968 299.4640 -160149.9468 -107679.1796 300.2636 -43.5900 -16.5410 766209.5243 8.7125 8.8771 PRESSURE: 327160 -65.3833 -48.7647 247.85 -74.132 -4.6845 -128.754 169.483 -182.988 -179.19 GPRESSURE: 327160 14.8399 15.1412 211.67 47.2111 -4.13336 -133.214 78.2138 18.2726 -168.329 PRESSAVG: 327160 -121.064 24.2624 84.6278 -3.31347 134.402 -44.8146 -10.0408 -118.19 -58.8105 GPRESSAVG: 327160 -125.414 26.6576 89.3106 2.46521 138.355 -45.4918 -6.83784 -121.974 -58.7055 TIMING: 327160 CPU: 1039.43, 0.00310042/step Wall: 1039.43, 0.00310042/step, 0.148855 hours remaining, 239.343750 MB of memory in use. ENERGY: 327160 4001.5642 20531.0038 14771.5896 237.1225 -203146.6868 3296.6885 112.6637 0.0000 52232.5707 -107963.4838 300.1813 -160196.0544 -107591.4421 300.0494 -83.0860 -52.5407 766671.3596 -15.1576 -15.2551 PRESSURE: 327200 -280.475 -131.803 190.197 -118.564 113.182 3.58567 135.887 -16.2111 -244.743 GPRESSURE: 327200 -232.624 -128.02 240.019 -66.1711 145.312 -37.317 90.1718 -38.3269 -243.69 PRESSAVG: 327200 -25.7623 -20.5403 122.764 -27.0241 90.9256 5.93493 57.159 -20.5294 22.0015 GPRESSAVG: 327200 -21.1172 -19.784 120.765 -30.1645 87.2833 0.497765 60.2813 -11.525 20.327 TIMING: 327200 CPU: 1039.56, 0.00308714/step Wall: 1039.56, 0.00308714/step, 0.148183 hours remaining, 239.343750 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: 327200 4015.3508 20648.9592 14703.6568 243.1240 -203085.4870 3269.2138 105.3694 0.0000 52101.9262 -107997.8868 299.4305 -160099.8130 -107639.4848 300.1009 -137.3454 -110.3342 767795.9755 29.0549 28.8311 PRESSURE: 327240 161.806 -47.9467 -103.239 -3.34349 -306.651 -100.08 -143.828 -199.145 -9.65455 GPRESSURE: 327240 156.203 56.5519 -132.853 -37.0516 -213.664 -55.992 -4.36183 -155.443 -33.8839 PRESSAVG: 327240 -81.2476 -38.7292 45.6066 -4.73256 39.0305 -10.7655 4.35153 -63.543 -63.2028 GPRESSAVG: 327240 -82.074 -43.351 36.4494 -6.5616 39.0384 -20.68 1.68001 -55.3045 -61.3243 TIMING: 327240 CPU: 1039.68, 0.00309798/step Wall: 1039.68, 0.00309797/step, 0.148668 hours remaining, 239.343750 MB of memory in use. ENERGY: 327240 3943.3034 20582.2504 14681.4075 236.5247 -203145.9205 3121.9439 119.0175 0.0000 52386.3209 -108075.1523 301.0649 -160461.4732 -107709.5189 300.0181 -51.4999 -30.4484 767279.6856 -35.1399 -34.7867 PRESSURE: 327280 90.8239 -30.8008 379.226 4.27814 -140.111 87.8949 335.142 -36.0676 -246.997 GPRESSURE: 327280 119.119 163.263 347.039 94.6536 -134.684 120.576 274.669 -45.3549 -212.493 PRESSAVG: 327280 -42.7833 53.3826 139.237 94.9402 48.1128 85.8892 89.9148 -35.7253 -5.80395 GPRESSAVG: 327280 -45.264 54.3749 139.025 101.877 51.6907 89.722 98.6053 -40.7182 -6.00756 TIMING: 327280 CPU: 1039.81, 0.0031083/step Wall: 1039.81, 0.0031083/step, 0.149129 hours remaining, 239.343750 MB of memory in use. ENERGY: 327280 4008.1656 20596.9581 14679.8355 243.6750 -203262.6648 3240.6299 120.2368 0.0000 52218.3919 -108154.7720 300.0998 -160373.1639 -107779.6109 299.9682 -98.7612 -76.0192 766928.1159 -0.1581 0.1397 PRESSURE: 327320 43.3684 -113.21 77.0322 -84.9452 98.8084 -76.5322 58.8531 -137.325 -163.039 GPRESSURE: 327320 80.8257 -151.606 1.2759 -100.57 175.86 -36.7331 61.5182 -271.861 -197.035 PRESSAVG: 327320 -91.5921 -61.2774 40.2335 -32.7644 13.3792 52.8318 2.05136 -28.5784 -68.6432 GPRESSAVG: 327320 -91.2032 -60.685 49.365 -26.7934 11.7318 54.9183 -0.991564 -31.898 -66.9505 TIMING: 327320 CPU: 1039.93, 0.00309308/step Wall: 1039.93, 0.00309308/step, 0.148365 hours remaining, 239.343750 MB of memory in use. ENERGY: 327320 3995.5381 20434.0230 14709.4190 238.5026 -203371.5312 3598.1240 111.7367 0.0000 51945.4159 -108338.7720 298.5310 -160284.1879 -107979.9411 299.5220 -6.9539 19.8837 766276.9631 -48.9520 -48.8073 PRESSURE: 327360 -212.038 63.5185 380.316 66.5832 196.333 93.3287 421.228 81.6918 280.431 GPRESSURE: 327360 -88.2132 129.786 313.393 5.35081 108.717 21.3787 350.194 100.544 312.576 PRESSAVG: 327360 4.6699 -58.9327 71.4137 -41.4273 119.137 50.8009 98.3387 11.7884 40.4433 GPRESSAVG: 327360 3.97605 -49.9518 72.3436 -49.373 119.228 52.0756 99.3596 9.6118 38.8435 TIMING: 327360 CPU: 1040.05, 0.00307633/step Wall: 1040.05, 0.00307633/step, 0.147527 hours remaining, 239.343750 MB of memory in use. ENERGY: 327360 4010.2633 20470.9591 14663.1525 268.6295 -203185.7243 3319.9058 108.5636 0.0000 52016.6886 -108327.5619 298.9406 -160344.2505 -107957.5021 299.8711 88.2418 111.0268 766081.0987 54.7502 54.0159 PRESSURE: 327400 -431.518 -158.931 29.1425 -149.111 -506.861 -174.212 35.6577 -164.511 -203.797 GPRESSURE: 327400 -450.47 -195.875 -32.0165 -179.153 -379.411 -253.363 115.77 -127.198 -242.269 PRESSAVG: 327400 -57.172 8.69329 45.9189 13.3349 8.3837 -1.94052 78.2893 -4.50703 27.2915 GPRESSAVG: 327400 -54.523 2.5746 42.3389 14.7221 6.3197 -1.7902 79.9148 -6.63998 28.5726 TIMING: 327400 CPU: 1040.18, 0.00309403/step Wall: 1040.18, 0.00309403/step, 0.148342 hours remaining, 239.343750 MB of memory in use. ENERGY: 327400 3965.8983 20535.6931 14603.2759 257.5662 -203409.7470 3378.1571 114.5658 0.0000 52193.2111 -108361.3797 299.9551 -160554.5907 -107992.6227 299.4672 -380.7254 -357.3830 766834.6971 -7.1656 -6.5436 PRESSURE: 327440 -1.32951 -8.37799 299.823 3.45802 5.4181 32.0323 229.592 25.6568 -40.5478 GPRESSURE: 327440 13.2336 -36.2296 305.605 94.2795 26.5119 98.0137 126.239 11.0306 -17.292 PRESSAVG: 327440 -74.6709 18.57 95.0098 25.3196 53.2763 -144.298 62.0834 -129.244 -14.9904 GPRESSAVG: 327440 -77.7956 21.0211 101.805 24.2847 59.9347 -150.714 47.7746 -117.338 -17.5905 TIMING: 327440 CPU: 1040.3, 0.00307288/step Wall: 1040.3, 0.00307288/step, 0.147293 hours remaining, 239.343750 MB of memory in use. ENERGY: 327440 3863.9532 20762.0243 14651.7158 243.0719 -203150.2621 3109.8324 114.7645 0.0000 52085.4920 -108319.4079 299.3360 -160404.8999 -107955.7281 300.0267 -12.1531 7.4845 766145.6812 -12.1284 -11.8172 PRESSURE: 327480 -184.151 65.3282 80.4254 83.4743 12.5955 -255.92 -54.3761 -292.232 252.628 GPRESSURE: 327480 -163.67 -70.8614 -59.7272 100.506 106.267 -287.89 16.1185 -275.242 217.754 PRESSAVG: 327480 -61.0419 -39.716 153.034 -20.8918 3.31242 -25.528 56.1881 -50.0561 43.3045 GPRESSAVG: 327480 -59.3705 -52.4433 141.729 -22.4222 -0.691938 -16.3885 61.9375 -49.4967 42.7298 TIMING: 327480 CPU: 1040.42, 0.00308646/step Wall: 1040.42, 0.00308646/step, 0.14791 hours remaining, 239.343750 MB of memory in use. ENERGY: 327480 3966.3632 20558.7518 14667.5043 232.9047 -203123.8392 3334.6165 112.5664 0.0000 51892.5443 -108358.5879 298.2272 -160251.1322 -107995.4910 299.8198 27.0243 53.4505 765618.6386 -4.8083 -5.7776 PRESSURE: 327520 -218.812 -189.062 395.104 -184.348 87.0727 -111.819 296.111 -114.432 -246.54 GPRESSURE: 327520 -166.9 -98.1141 333.949 -249.532 53.5684 -188.376 326.08 -83.532 -180.143 PRESSAVG: 327520 -62.0392 -40.6026 136.807 -31.7717 71.3264 -85.1171 2.72189 -104.449 -25.1318 GPRESSAVG: 327520 -57.2917 -30.355 140.483 -35.9365 66.5256 -88.5901 10.2184 -119.83 -23.3445 TIMING: 327520 CPU: 1040.55, 0.00309513/step Wall: 1040.55, 0.00309513/step, 0.148291 hours remaining, 239.343750 MB of memory in use. ENERGY: 327520 3880.5177 20613.9059 14679.7603 269.1681 -202650.9366 2849.5251 112.6193 0.0000 51881.3668 -108364.0734 298.1629 -160245.4402 -108001.1256 299.2263 -126.0931 -97.8249 766734.9959 -5.2815 -4.7035 PRESSURE: 327560 -258.065 8.78058 -91.0934 -4.2157 -55.8447 -38.773 -114.618 11.134 -595.538 GPRESSURE: 327560 -253.601 -19.6384 -243.461 -56.5946 22.3492 -87.024 -164.483 -25.498 -614.367 PRESSAVG: 327560 -60.5534 -29.1508 118.697 -28.5033 41.8489 -77.4939 73.8902 -59.1106 25.8769 GPRESSAVG: 327560 -62.1583 -26.2202 122.459 -38.5044 43.1258 -73.9644 70.4547 -54.2302 24.7989 TIMING: 327560 CPU: 1040.67, 0.00310046/step Wall: 1040.67, 0.00310046/step, 0.148512 hours remaining, 239.343750 MB of memory in use. ENERGY: 327560 4045.2694 20481.5242 14726.1412 262.4575 -202896.0124 2836.0869 116.4276 0.0000 52158.9745 -108269.1311 299.7583 -160428.1055 -107901.1225 299.2671 -303.1491 -281.8731 766246.3151 2.3908 1.9221 PRESSURE: 327600 -93.7925 148.473 -7.34205 146.212 178.334 -264.631 29.9586 -233.933 -30.8739 GPRESSURE: 327600 -67.2278 109.703 125.358 210.012 303.558 -268.678 42.5811 -166.377 -109.302 PRESSAVG: 327600 -56.7273 -49.7456 -76.4855 -53.9038 -90.3677 -119.335 -69.1389 -87.4518 -25.3398 GPRESSAVG: 327600 -63.1721 -57.1305 -74.6621 -34.4787 -83.5005 -132.991 -68.7713 -73.6702 -26.2846 TIMING: 327600 CPU: 1040.79, 0.00309239/step Wall: 1040.79, 0.0030924/step, 0.148091 hours remaining, 239.343750 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: 327600 4041.9780 20538.2589 14657.2748 265.8015 -203083.3669 3225.6717 131.6836 0.0000 51919.3225 -108303.3761 298.3811 -160222.6985 -107949.7909 299.6701 17.8892 42.3427 765320.3227 -57.4783 -57.6524 PRESSURE: 327640 -490.952 -98.8509 -26.7727 -120.263 294.063 -101.735 32.9203 -98.6148 207.731 GPRESSURE: 327640 -388.408 -77.8485 -16.983 -41.0103 343.196 -108.989 45.3907 -124.088 138.443 PRESSAVG: 327640 -162.767 8.17784 6.55358 -0.548003 72.0804 -65.6997 59.2139 -49.1691 82.7155 GPRESSAVG: 327640 -157.917 9.98949 3.62554 2.42328 66.9177 -55.8841 58.8201 -65.959 82.674 TIMING: 327640 CPU: 1040.92, 0.00310348/step Wall: 1040.92, 0.00310348/step, 0.148588 hours remaining, 239.343750 MB of memory in use. ENERGY: 327640 3998.9699 20423.4742 14635.0033 231.1264 -202710.9254 2853.1950 127.6304 0.0000 52152.2005 -108289.3256 299.7194 -160441.5261 -107924.4593 299.3977 3.6138 31.0769 765074.8371 -2.6569 -2.7751 PRESSURE: 327680 -17.3748 144.554 -35.6655 141.628 157.173 -84.9642 24.6523 -55.3084 -343.357 GPRESSURE: 327680 -62.6191 115.155 23.5403 -5.02804 197.631 -137.031 122.741 31.9586 -248.919 PRESSAVG: 327680 -61.7542 -40.644 -83.189 -54.5461 162.445 74.65 -30.9013 87.9981 -36.436 GPRESSAVG: 327680 -63.444 -41.3073 -83.3949 -59.5959 160.493 78.3107 -34.9713 90.5312 -33.2941 TIMING: 327680 CPU: 1041.04, 0.00312268/step Wall: 1041.04, 0.00312268/step, 0.149472 hours remaining, 239.343750 MB of memory in use. ENERGY: 327680 3996.4345 20587.1265 14738.7985 258.4619 -202918.3067 2996.3553 115.4981 0.0000 52013.8491 -108211.7828 298.9243 -160225.6319 -107858.9606 299.4047 -67.8530 -37.9692 764529.6224 21.4183 21.2517 PRESSURE: 327720 -563.127 -49.7236 47.1566 -52.4391 -179.736 -69.1654 156.961 -42.1023 -127.323 GPRESSURE: 327720 -415.041 10.7825 -126.998 45.1833 -173.284 -78.8229 87.9294 -56.6157 -215.639 PRESSAVG: 327720 -114.769 16.7535 -114.065 9.25395 77.4748 1.29088 -30.2129 40.5929 -23.8688 GPRESSAVG: 327720 -115.039 20.991 -102.097 3.07556 76.5809 -2.66398 -29.4865 40.7495 -21.7336 TIMING: 327720 CPU: 1041.17, 0.0031184/step Wall: 1041.17, 0.0031184/step, 0.149233 hours remaining, 239.343750 MB of memory in use. ENERGY: 327720 3958.3217 20484.8988 14654.9190 252.9994 -202639.8740 2676.9853 111.9927 0.0000 52376.9156 -108122.8415 301.0109 -160499.7571 -107752.9262 299.8807 -290.0620 -267.9879 765530.0314 -20.3878 -20.0640 PRESSURE: 327760 113.676 256.401 -419.522 260.447 42.1218 122.723 -310.253 193.893 134.5 GPRESSURE: 327760 206.85 289.948 -439.229 205.088 -1.7577 122.64 -220.841 210.878 158.912 PRESSAVG: 327760 -30.4593 14.7576 -142.845 19.8065 -38.1195 47.9086 -27.9976 99.2245 9.65142 GPRESSAVG: 327760 -29.2689 8.3311 -162.875 33.1325 -33.942 42.2058 -24.632 103.895 4.31163 TIMING: 327760 CPU: 1041.29, 0.00311849/step Wall: 1041.29, 0.00311849/step, 0.149202 hours remaining, 239.343750 MB of memory in use. ENERGY: 327760 4003.3706 20649.1951 14685.1569 253.8705 -203357.9367 3329.5515 118.1766 0.0000 52236.5206 -108082.0949 300.2040 -160318.6155 -107718.1903 299.9492 96.7658 121.3346 764311.1586 -19.6424 -19.6331 PRESSURE: 327800 -81.1247 60.581 -30.2254 54.7285 -218.529 -169.658 39.5433 -129.98 -36.092 GPRESSURE: 327800 -62.5657 137.611 36.9255 35.1793 -140.84 -141.245 21.0442 -213.886 -57.3369 PRESSAVG: 327800 -14.8292 15.9976 -85.7252 16.1472 82.0455 -51.4777 4.41509 4.82529 22.593 GPRESSAVG: 327800 -12.518 15.69 -71.1508 3.42468 75.7246 -45.16 6.57093 -1.37509 27.0941 TIMING: 327800 CPU: 1041.42, 0.00307592/step Wall: 1041.42, 0.00307593/step, 0.147132 hours remaining, 239.343750 MB of memory in use. ENERGY: 327800 3867.5446 20545.9493 14678.2211 266.9009 -202545.2784 2750.7198 128.4753 0.0000 52163.6387 -108143.8287 299.7851 -160307.4674 -107783.3225 300.1500 -111.9151 -86.9142 766354.3154 29.9364 30.1002 PRESSURE: 327840 -563.219 -55.1658 44.8133 -86.4877 -262.76 -122.174 86.0549 -72.7309 63.6041 GPRESSURE: 327840 -474.61 -87.357 24.3679 -165.261 -181.568 -177.352 78.4074 -96.2686 -27.8965 PRESSAVG: 327840 -81.7812 49.0307 -18.7161 29.7078 134.582 -155.665 39.2774 -105.434 -48.2008 GPRESSAVG: 327840 -77.1816 51.0907 -28.7224 37.8904 133.422 -156.185 30.6605 -96.0822 -51.7278 TIMING: 327840 CPU: 1041.54, 0.00308299/step Wall: 1041.54, 0.00308299/step, 0.147435 hours remaining, 239.343750 MB of memory in use. ENERGY: 327840 3991.6773 20571.0919 14698.8112 256.6283 -202751.8072 2725.5056 110.6437 0.0000 52274.5350 -108122.9142 300.4225 -160397.4492 -107760.7497 299.9934 -254.1250 -228.0248 766296.3358 1.5335 1.5043 PRESSURE: 327880 3.93952 -157.104 57.2402 -186.668 -239.321 -179.174 98.3246 -110.622 6.87649 GPRESSURE: 327880 107.62 -52.5117 75.241 -154.552 -183.463 -160.95 140.534 -67.4144 -94.175 PRESSAVG: 327880 59.2559 -33.5366 28.9494 -61.4024 -120.179 -67.5237 64.7446 -11.7368 38.8601 GPRESSAVG: 327880 50.4625 -26.1236 32.5932 -66.278 -107.705 -69.6611 75.8045 -15.2009 34.9432 TIMING: 327880 CPU: 1041.66, 0.00312757/step Wall: 1041.66, 0.00312757/step, 0.149532 hours remaining, 239.343750 MB of memory in use. ENERGY: 327880 3970.3241 20675.2938 14674.1133 264.2744 -202964.2727 2897.7554 110.3459 0.0000 52222.7842 -108149.3814 300.1251 -160372.1657 -107788.4929 300.1217 -76.1683 -56.6726 766103.4568 -7.3544 -7.4332 PRESSURE: 327920 -302.666 110.759 -277.325 61.0301 -66.6554 -285.846 -259.074 -219.99 -153.522 GPRESSURE: 327920 -251.492 113.742 -270.571 26.6417 -71.7859 -312.941 -256.123 -248.721 -135.427 PRESSAVG: 327920 -82.8819 85.2532 -65.5097 38.2796 102.661 -119.897 -25.7555 -52.8658 -32.941 GPRESSAVG: 327920 -79.5914 75.227 -67.5654 34.124 90.314 -108.649 -27.5898 -57.4533 -25.1235 TIMING: 327920 CPU: 1041.79, 0.00308043/step Wall: 1041.79, 0.00308043/step, 0.147245 hours remaining, 239.343750 MB of memory in use. ENERGY: 327920 4033.1620 20597.7920 14727.9255 257.3125 -203004.6789 2995.2285 116.1459 0.0000 52175.2854 -108101.8272 299.8521 -160277.1126 -107750.8353 299.9517 -174.2811 -152.9017 766685.2655 -4.3872 -4.8003 PRESSURE: 327960 48.5928 84.0743 -196.895 33.8241 370.128 -42.4139 -163.712 -7.76921 -82.8688 GPRESSURE: 327960 73.3187 94.19 -203.768 2.24867 432.094 -112.784 -79.5888 -85.2202 -96.894 PRESSAVG: 327960 100.191 -74.2912 -29.6074 -129.661 31.3008 -97.6236 6.76389 -45.5126 12.9004 GPRESSAVG: 327960 98.4383 -66.6792 -23.5388 -124.869 37.1196 -105.161 0.910438 -46.4862 10.0378 TIMING: 327960 CPU: 1041.91, 0.00310629/step Wall: 1041.91, 0.00310629/step, 0.148446 hours remaining, 239.343750 MB of memory in use. ENERGY: 327960 3998.5683 20513.7411 14724.0129 254.5792 -203077.3385 3177.2561 119.0356 0.0000 52101.7178 -108188.4276 299.4293 -160290.1454 -107813.6849 300.2895 111.9507 136.1730 765963.5738 48.1308 48.5319 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 328000 WRITING COORDINATES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART COORDINATES PRESSURE: 328000 -309.831 56.6033 73.0683 2.16479 -130.432 -8.6007 29.6661 -36.5672 -95.1754 GPRESSURE: 328000 -289.775 -4.38192 171.596 -59.6998 -59.0882 -2.8906 58.0592 7.16926 -105.926 PRESSAVG: 328000 -99.7766 69.0751 16.3791 23.43 24.5589 -36.286 4.21863 -42.6509 -11.4137 GPRESSAVG: 328000 -98.5073 62.642 17.6284 26.759 23.01 -38.132 8.57854 -37.1662 -12.5561 TIMING: 328000 CPU: 1042.08, 0.00426811/step Wall: 1042.08, 0.00426811/step, 0.203921 hours remaining, 239.343750 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: 328000 4030.2191 20689.3972 14608.0991 271.6457 -202631.0608 2831.3907 122.2859 0.0000 51915.2272 -108162.7959 298.3575 -160078.0231 -107799.4607 299.9059 -178.4795 -151.5966 767865.5141 -28.8771 -29.3511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 328000 WRITING VELOCITIES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 328040 36.9222 -7.16483 12.5742 -51.2752 -44.8862 -90.7356 -23.5186 -70.211 244.255 GPRESSURE: 328040 -3.31093 1.6865 5.09069 -20.6341 36.1146 -106.884 -141.746 -101.185 271.416 PRESSAVG: 328040 -3.58135 62.7087 112.983 12.8283 25.6683 -21.1936 71.8794 -22.9116 -60.7363 GPRESSAVG: 328040 -10.7466 59.7145 108.44 21.2755 26.2482 -25.9705 59.2361 -32.8277 -53.6295 TIMING: 328040 CPU: 1042.26, 0.00456464/step Wall: 1042.26, 0.00456464/step, 0.218038 hours remaining, 239.343750 MB of memory in use. ENERGY: 328040 3982.2046 20480.4650 14706.6311 251.3601 -203228.2865 3152.6973 118.7350 0.0000 52407.0336 -108129.1598 301.1839 -160536.1933 -107759.8964 299.8328 78.7638 101.4065 766131.2682 -12.8831 -12.7093 PRESSURE: 328080 -27.3278 108.866 -105.192 97.9581 -61.8611 181.359 -145.101 193.937 -75.2103 GPRESSURE: 328080 -5.41421 126.894 -97.4413 132.715 -68.8044 176.717 -123.125 125.426 -14.1883 PRESSAVG: 328080 115.503 54.6601 11.9498 20.2453 -112.089 43.6514 -23.332 70.5141 74.8643 GPRESSAVG: 328080 124.239 56.5216 15.6149 6.07066 -112.875 52.9302 -13.2673 73.9053 67.28 TIMING: 328080 CPU: 1042.39, 0.00309294/step Wall: 1042.39, 0.00309294/step, 0.147705 hours remaining, 239.343750 MB of memory in use. ENERGY: 328080 4072.4957 20562.9934 14687.7006 252.5860 -203310.6861 3194.2083 115.6140 0.0000 52232.5870 -108192.5012 300.1814 -160425.0882 -107834.1613 300.4280 -54.7997 -29.4690 765304.1822 26.0925 26.2148 PRESSURE: 328120 450.472 8.02779 -79.129 62.7996 -51.9825 50.0688 -162.387 -13.4445 240.217 GPRESSURE: 328120 457.753 52.3214 -118.596 -54.4314 51.4819 86.0269 -75.3671 -62.8621 197.219 PRESSAVG: 328120 23.101 13.4914 -59.0223 45.2886 -66.0055 8.90385 -116.228 -19.4747 47.8849 GPRESSAVG: 328120 17.9426 20.0517 -67.7906 48.5112 -60.6212 4.47898 -110.592 -14.7698 47.9277 TIMING: 328120 CPU: 1042.51, 0.00308596/step Wall: 1042.51, 0.00308596/step, 0.147337 hours remaining, 239.343750 MB of memory in use. ENERGY: 328120 4080.0328 20402.7876 14651.9350 237.5557 -203240.2349 3481.5955 115.0687 0.0000 52056.2223 -108215.0373 299.1678 -160271.2597 -107852.2963 300.1691 212.9022 235.4846 764694.0960 1.6601 1.7497 PRESSURE: 328160 -26.9405 -18.7258 -182.482 38.8616 16.8731 50.6704 -203.272 -28.3006 36.1337 GPRESSURE: 328160 60.2014 13.7132 -151.243 19.0264 -17.242 213.808 -247.805 -71.9546 56.9555 PRESSAVG: 328160 98.0266 -18.3306 42.5518 40.331 -97.7937 110.789 -19.3299 23.6621 56.7921 GPRESSAVG: 328160 101.547 -18.2528 47.1323 30.1363 -104.291 113.891 -25.4487 19.5076 58.2138 TIMING: 328160 CPU: 1042.63, 0.0030796/step Wall: 1042.63, 0.0030796/step, 0.147 hours remaining, 239.343750 MB of memory in use. ENERGY: 328160 3996.8637 20451.2550 14695.2623 246.2052 -202927.5305 2992.1606 111.7615 0.0000 52147.4924 -108286.5298 299.6924 -160434.0222 -107922.5299 299.2875 8.6887 33.3050 766212.0978 19.0083 18.4897 PRESSURE: 328200 -23.7528 102.279 -146.99 124.249 -168.805 47.3826 -89.9132 17.0095 -22.76 GPRESSURE: 328200 21.7313 6.0134 -53.8595 118.287 -96.3305 13.7528 -51.9516 -124.696 -58.854 PRESSAVG: 328200 20.0056 66.3666 -57.3178 98.95 -6.86325 -86.8778 -34.907 -133.27 -46.8245 GPRESSAVG: 328200 20.7727 62.0237 -52.7291 113.327 -10.1742 -87.8887 -36.2997 -125.049 -43.4516 TIMING: 328200 CPU: 1042.76, 0.00310724/step Wall: 1042.76, 0.00310724/step, 0.148284 hours remaining, 239.343750 MB of memory in use. ENERGY: 328200 3965.7730 20675.1390 14674.8802 247.0962 -202964.0902 3002.0332 127.6734 0.0000 52021.7864 -108249.7088 298.9699 -160271.4952 -107898.0868 299.5710 -71.7725 -44.4844 766742.5266 -11.2274 -10.9510 PRESSURE: 328240 -0.829322 -6.81377 -131.346 15.3667 -47.6242 132.081 -28.4043 135.702 278.421 GPRESSURE: 328240 128.168 25.5513 -71.8196 41.0286 -166.403 242.336 -10.4262 150.655 302.559 PRESSAVG: 328240 111.22 43.6498 -101.089 64.5932 64.6657 31.2027 -24.1575 18.5462 -112.676 GPRESSAVG: 328240 111.083 35.3599 -98.2118 63.5897 60.9275 27.8843 -26.3521 15.493 -109.866 TIMING: 328240 CPU: 1042.88, 0.00309215/step Wall: 1042.88, 0.00309215/step, 0.14753 hours remaining, 239.343750 MB of memory in use. ENERGY: 328240 3856.7725 20549.4175 14722.3388 240.9917 -203304.9554 3074.3213 123.5324 0.0000 52387.3350 -108350.2462 301.0707 -160737.5812 -107983.9879 299.8865 76.6559 88.1079 766631.6837 21.0699 20.7149 PRESSURE: 328280 94.274 34.0377 -95.7777 13.3019 15.403 142 15.5155 137.279 -312.147 GPRESSURE: 328280 157.015 31.7133 -115.626 -13.5459 15.3989 204.168 77.78 111.137 -284.963 PRESSAVG: 328280 51.1983 -2.88705 -143.892 1.35248 -22.0615 80.1198 -29.6647 90.4255 87.1672 GPRESSAVG: 328280 45.1883 7.98308 -151.784 -7.88033 -12.5602 83.6359 -24.6626 84.9767 86.621 TIMING: 328280 CPU: 1043.01, 0.00310617/step Wall: 1043.01, 0.00310617/step, 0.148164 hours remaining, 239.343750 MB of memory in use. ENERGY: 328280 4008.1056 20555.4728 14608.8832 247.8296 -203316.3024 3225.0744 118.3457 0.0000 52148.1843 -108404.4069 299.6963 -160552.5911 -108041.0912 299.6180 -67.4900 -37.5164 765699.3752 38.7680 39.7497 LDB: ============= START OF LOAD BALANCING ============== 1056.2 LDB: ============== END OF LOAD BALANCING =============== 1056.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1056.2 PRESSURE: 328320 -133.639 -43.636 -66.1131 -94.2643 -107.287 202.439 -45.554 127.648 -167.012 GPRESSURE: 328320 -152.132 -79.1032 9.14752 -175.707 -17.7375 179.573 -101.786 96.2957 -182.729 PRESSAVG: 328320 -54.4425 -21.0692 -51.2292 -59.5594 120.239 -32.7393 19.2759 -79.6507 -24.1482 GPRESSAVG: 328320 -48.8343 -25.8438 -48.0448 -48.4349 119.685 -41.3736 12.4962 -70.2607 -30.8388 TIMING: 328320 CPU: 1043.13, 0.00316059/step Wall: 1043.13, 0.00316059/step, 0.150725 hours remaining, 237.972656 MB of memory in use. ENERGY: 328320 4009.1710 20369.2193 14713.1863 250.4678 -202861.2941 2752.5653 114.2326 0.0000 52160.8738 -108491.5780 299.7693 -160652.4518 -108124.1843 299.6086 -135.9795 -117.5328 766727.8970 13.8826 13.3372 PRESSURE: 328360 -393.891 33.7021 70.7271 -0.48168 164.972 -3.9802 11.1021 -66.3347 235.926 GPRESSURE: 328360 -374.159 -12.5894 20.075 55.4179 215.859 69.4242 -47.8122 13.0959 253.474 PRESSAVG: 328360 -64.3047 28.9212 57.9117 -22.182 -29.7497 157.518 20.3017 83.3715 -3.71792 GPRESSAVG: 328360 -65.262 33.2735 59.5488 -37.6115 -32.4179 161.804 21.7114 76.0414 0.783405 TIMING: 328360 CPU: 1043.26, 0.0031356/step Wall: 1043.26, 0.0031356/step, 0.149498 hours remaining, 238.175781 MB of memory in use. ENERGY: 328360 3943.2452 20559.3675 14731.4371 258.5612 -203165.6528 3142.8031 115.3351 0.0000 51852.2008 -108562.7028 297.9953 -160414.9036 -108205.9096 298.4653 2.3355 31.7243 765376.4773 -32.5907 -32.2988 LDB: ============= START OF LOAD BALANCING ============== 1056.52 LDB: Largest compute 6994 load 0.028687 is 14.6% of average load 0.195953 LDB: Average compute 0.004393 is 2.2% of average load 0.195953 LDB: TIME 1056.52 LOAD: AVG 0.195953 MAX 0.217444 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.176 MB LDB: TIME 1056.52 LOAD: AVG 0.195953 MAX 0.217444 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.27 MB LDB: TIME 1056.52 LOAD: AVG 0.195953 MAX 0.217444 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.27 MB LDB: ============== END OF LOAD BALANCING =============== 1056.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1056.53 PRESSURE: 328400 87.1265 2.88304 -306.919 -58.9232 -29.4105 288.201 -339.008 267.418 227.258 GPRESSURE: 328400 153.465 -89.6382 -292.397 -82.6524 -10.4537 281.941 -211.894 137.73 201.588 PRESSAVG: 328400 -102.172 54.9731 123.469 12.2187 54.7738 99.3768 79.6881 60.6751 63.0473 GPRESSAVG: 328400 -103.263 51.7354 122.215 19.938 59.9995 99.9664 87.4484 54.5616 59.2168 TIMING: 328400 CPU: 1043.4, 0.00340172/step Wall: 1043.4, 0.00340172/step, 0.162148 hours remaining, 236.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 328400 4028.1197 20456.2968 14650.5338 240.3938 -202710.5893 2876.7237 112.0782 0.0000 51838.8859 -108507.5574 297.9188 -160346.4433 -108144.1072 298.9483 94.9912 114.8664 764910.9915 5.2165 5.3179 PRESSURE: 328440 -120.874 68.9352 -149.996 -14.5304 146.049 100.89 -180.384 148.884 86.0314 GPRESSURE: 328440 -97.7129 139.874 -168.911 -24.3174 235.433 38.7198 -167.87 155.305 72.6019 PRESSAVG: 328440 -13.696 19.6516 -24.1474 -55.6402 4.74777 61.0695 -56.4263 75.2792 9.57537 GPRESSAVG: 328440 -13.5684 15.034 -25.0459 -42.511 2.45853 71.1842 -59.9614 76.9221 11.4873 TIMING: 328440 CPU: 1043.52, 0.00310529/step Wall: 1043.52, 0.00310528/step, 0.147984 hours remaining, 236.675781 MB of memory in use. ENERGY: 328440 3943.1581 20530.5184 14625.8480 250.2716 -203389.7302 3224.6991 112.2822 0.0000 52238.5292 -108464.4237 300.2155 -160702.9529 -108104.1786 299.2287 37.0688 70.1074 763664.9082 0.2090 0.1258 PRESSURE: 328480 -318.728 243.086 -155.235 171.78 114.798 214.229 -177.223 277.75 55.1355 GPRESSURE: 328480 -296.092 223.669 -127.402 120.521 128.577 172.768 -248.999 252.17 87.3093 PRESSAVG: 328480 -41.0167 64.5831 -46.4785 -8.06999 99.8034 34.9395 -77.2372 95.3304 35.8541 GPRESSAVG: 328480 -38.7045 65.8962 -41.2406 -22.2083 100.997 24.3263 -74.0363 106.747 32.5078 TIMING: 328480 CPU: 1043.64, 0.00311462/step Wall: 1043.64, 0.00311462/step, 0.148394 hours remaining, 236.675781 MB of memory in use. ENERGY: 328480 3985.5030 20486.5508 14712.5384 243.5185 -203385.5396 3256.5221 110.9711 0.0000 52163.6606 -108426.2750 299.7853 -160589.9356 -108070.9210 299.4149 -49.5981 -26.7350 765489.9614 31.5469 31.6001 PRESSURE: 328520 185.241 42.7564 25.9123 -18.246 -108.104 -200.416 -38.7686 -94.3508 -42.6188 GPRESSURE: 328520 194.046 57.6759 78.7094 -0.43973 -81.4332 -233.264 -21.3851 -143.052 9.98992 PRESSAVG: 328520 17.1184 49.6001 88.0459 -20.059 -32.0005 -59.3826 45.4498 25.8103 12.3874 GPRESSAVG: 328520 16.4489 55.6063 89.1351 -16.8048 -37.9679 -60.6747 43.2427 18.7498 19.4378 TIMING: 328520 CPU: 1043.77, 0.00311481/step Wall: 1043.77, 0.00311481/step, 0.148369 hours remaining, 236.675781 MB of memory in use. ENERGY: 328520 3947.8422 20576.1707 14671.8278 256.1133 -203710.7975 3540.6743 111.6233 0.0000 52250.4565 -108356.0893 300.2841 -160606.5459 -107991.1987 300.0565 11.5062 40.8676 764365.6608 -0.8316 -0.6937 PRESSURE: 328560 -126.92 -105.412 7.85924 -157.063 14.3276 23.7302 -34.1969 113.295 98.7784 GPRESSURE: 328560 -99.6717 -77.9011 23.5372 -222.017 137.845 17.3065 -75.0692 210.493 41.1203 PRESSAVG: 328560 31.062 -74.3588 146.967 -129.804 56.8937 -129.056 85.7658 -31.3646 -39.347 GPRESSAVG: 328560 33.3577 -78.8637 146.206 -132.91 62.7774 -128.826 86.852 -26.7019 -46.2482 TIMING: 328560 CPU: 1043.89, 0.00310266/step Wall: 1043.89, 0.00310266/step, 0.147756 hours remaining, 236.675781 MB of memory in use. ENERGY: 328560 4006.1922 20690.9300 14648.6018 261.5330 -203127.0957 2848.2382 107.5477 0.0000 52194.6805 -108369.3723 299.9635 -160564.0528 -108018.3027 300.0746 -4.6045 26.4313 764206.0566 16.2029 16.6290 PRESSURE: 328600 192.216 -91.3154 155.129 -106.134 56.2269 114.039 114.662 179.147 48.1264 GPRESSURE: 328600 153.259 -65.9708 142.483 67.834 135.603 77.1411 220.071 150.543 73.6146 PRESSAVG: 328600 -87.3925 66.6771 74.7426 34.7484 110.22 -22.9996 42.2502 52.6732 33.0376 GPRESSAVG: 328600 -89.08 73.1764 65.4978 41.969 107.668 -15.632 50.2197 47.7236 36.5626 TIMING: 328600 CPU: 1044.02, 0.00311134/step Wall: 1044.02, 0.00311134/step, 0.148134 hours remaining, 236.675781 MB of memory in use. ENERGY: 328600 3998.0543 20535.4070 14702.8957 240.4658 -203472.3078 3247.0430 110.9568 0.0000 52233.4300 -108404.0552 300.1862 -160637.4853 -108043.2688 300.0487 98.8565 120.8253 762511.9819 18.6216 18.3837 PRESSURE: 328640 -47.4711 123.638 183.527 182.946 76.4791 -49.6646 99.89 -47.9884 -32.4247 GPRESSURE: 328640 57.5249 36.3912 173.161 93.3957 75.1167 -74.7965 -3.82936 84.3031 -43.1408 PRESSAVG: 328640 -20.1909 -39.7942 104.591 -15.0498 -16.4936 27.0593 38.4658 53.8541 37.0166 GPRESSAVG: 328640 -15.689 -47.0064 105.857 -25.9172 -15.7197 26.5847 21.4886 55.7451 32.9203 TIMING: 328640 CPU: 1044.14, 0.00309148/step Wall: 1044.14, 0.00309148/step, 0.147154 hours remaining, 236.675781 MB of memory in use. ENERGY: 328640 3964.5860 20338.9643 14736.0203 255.5543 -202949.6773 3001.5513 111.4837 0.0000 52020.8706 -108520.6468 298.9647 -160541.5174 -108154.2865 299.5536 -1.1389 29.8336 764531.8685 0.1107 0.5039 PRESSURE: 328680 172.215 -78.1596 120.976 -54.068 -234.324 110.568 43.5966 132.501 104.657 GPRESSURE: 328680 49.1388 -55.5311 128.126 15.1843 -140.507 152.87 97.0501 74.9661 215.673 PRESSAVG: 328680 69.0298 -34.2463 44.6847 10.4364 -8.28789 52.7196 -33.3377 64.6341 -19.0972 GPRESSAVG: 328680 64.2207 -22.1286 43.0882 13.5169 -8.45904 46.4049 -20.9529 60.8152 -13.8886 TIMING: 328680 CPU: 1044.27, 0.00314981/step Wall: 1044.27, 0.00314982/step, 0.149896 hours remaining, 236.675781 MB of memory in use. ENERGY: 328680 4014.6897 20593.9433 14676.3367 260.8607 -203181.2984 3233.0162 111.4284 0.0000 51847.8463 -108443.1773 297.9703 -160291.0235 -108082.1158 299.3766 14.1827 41.4349 764007.6749 13.8816 13.9577 PRESSURE: 328720 -268.046 249.701 80.5932 194.48 8.25625 -93.1086 42.9087 -93.4278 256.288 GPRESSURE: 328720 -128.966 127.968 44.54 227.691 51.0693 -102.158 17.7973 -148.021 145.373 PRESSAVG: 328720 96.4942 -9.2312 88.6245 -21.739 -82.013 0.58957 16.1947 11.3299 43.938 GPRESSAVG: 328720 89.8858 -13.8199 88.1636 -22.9103 -79.1922 8.96786 14.4617 2.00548 48.288 TIMING: 328720 CPU: 1044.39, 0.00309857/step Wall: 1044.39, 0.00309857/step, 0.147423 hours remaining, 236.675781 MB of memory in use. ENERGY: 328720 3984.2571 20516.1324 14640.4009 236.7011 -202928.1323 2860.3049 111.2026 0.0000 52079.8420 -108499.2914 299.3036 -160579.1334 -108144.7756 299.0880 -1.1673 22.4920 765136.5428 19.4730 19.6605 PRESSURE: 328760 221.989 152.845 -132.086 86.903 159.125 154.298 -112.945 144.156 -186.405 GPRESSURE: 328760 177.873 275.936 9.66807 126.52 228.982 160.079 -67.8272 117.473 -137.171 PRESSAVG: 328760 12.3915 125.272 0.129235 58.9781 6.50787 26.9049 4.02369 25.3234 -69.0394 GPRESSAVG: 328760 18.6799 122.178 5.92271 62.9155 3.45432 23.0929 5.30663 38.6787 -73.0756 TIMING: 328760 CPU: 1044.51, 0.00310811/step Wall: 1044.51, 0.00310811/step, 0.147842 hours remaining, 236.675781 MB of memory in use. ENERGY: 328760 3942.5797 20572.4338 14706.1758 259.6393 -203149.4193 3081.7112 110.7701 0.0000 51929.8421 -108546.2673 298.4415 -160476.1094 -108185.9378 299.3428 64.9028 89.8948 765422.9357 -16.7133 -16.9805 PRESSURE: 328800 84.426 -49.1425 106.312 -83.0874 30.0001 -137.918 154.324 -174.798 -18.2587 GPRESSURE: 328800 108.971 -11.1641 53.8669 -75.7655 145.918 -238.705 -52.0415 -89.3027 -65.5736 PRESSAVG: 328800 20.2805 25.8126 16.0989 -22.6093 -16.1516 119.745 54.3379 85.7065 -6.11842 GPRESSAVG: 328800 21.7554 28.7025 5.30844 -23.8863 -11.8863 121.965 41.2129 80.7024 -11.04 TIMING: 328800 CPU: 1044.64, 0.00309309/step Wall: 1044.64, 0.00309309/step, 0.147093 hours remaining, 236.730469 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: 328800 4007.1397 20398.6042 14675.9560 268.3105 -203172.3448 3127.4484 112.4314 0.0000 52019.4245 -108563.0300 298.9563 -160582.4546 -108198.0984 299.3843 32.0558 63.1050 765023.4166 -0.6632 -0.3903 PRESSURE: 328840 134.958 -33.7959 -14.0226 -16.8003 202.185 188.948 -15.1574 114.964 -183.419 GPRESSURE: 328840 136.575 -39.5725 -35.6848 82.314 208.644 237.921 -11.6148 -16.216 -121.182 PRESSAVG: 328840 -12.7214 64.9636 37.7199 46.4153 -0.688167 125.345 60.4931 61.7582 -5.88988 GPRESSAVG: 328840 -12.9489 67.0492 55.7888 46.028 -6.30573 123.234 66.6009 56.0142 -1.40993 TIMING: 328840 CPU: 1044.76, 0.00309306/step Wall: 1044.76, 0.00309305/step, 0.147058 hours remaining, 236.730469 MB of memory in use. ENERGY: 328840 3911.8216 20374.7060 14670.9373 231.5761 -203091.9307 3047.0131 102.0246 0.0000 52179.1530 -108574.6989 299.8743 -160753.8519 -108210.2690 299.1646 51.2415 74.6786 765150.8341 -6.4331 -6.8882 PRESSURE: 328880 33.818 17.2351 462.588 92.8325 40.5791 304.97 370.811 186.025 -182.18 GPRESSURE: 328880 -7.08137 -92.9707 463.171 65.7643 98.7467 284.491 336.188 176.758 -146.39 PRESSAVG: 328880 14.6811 -67.5234 168.561 -10.0433 -40.2388 93.6172 118.703 5.08869 -35.7906 GPRESSAVG: 328880 14.9413 -62.0605 158.37 -18.313 -34.7455 95.2507 130.241 12.4871 -39.9048 TIMING: 328880 CPU: 1044.89, 0.00311472/step Wall: 1044.89, 0.00311472/step, 0.148053 hours remaining, 236.730469 MB of memory in use. ENERGY: 328880 3990.1868 20560.9494 14651.2765 248.9524 -203168.2911 3010.5534 109.2349 0.0000 51877.5954 -108719.5424 298.1413 -160597.1378 -108351.7320 298.3286 -35.9276 -18.2416 765546.8351 -20.4494 -19.9030 PRESSURE: 328920 -61.5394 -88.0642 66.0633 -6.8076 235.849 -95.3578 -46.9115 -147.694 310.922 GPRESSURE: 328920 31.1241 -55.0386 28.0834 -97.8209 188.668 9.29297 40.3605 -185.049 354.32 PRESSAVG: 328920 32.3052 -42.1574 290.272 35.0905 -110.382 75.0502 183.461 -18.908 88.5152 GPRESSAVG: 328920 31.8707 -56.3201 287.753 41.6548 -108.837 77.9596 185.596 -13.0712 87.2227 TIMING: 328920 CPU: 1045.01, 0.00312055/step Wall: 1045.01, 0.00312055/step, 0.148295 hours remaining, 236.917969 MB of memory in use. ENERGY: 328920 3972.2663 20452.5761 14618.2053 254.2343 -203496.5892 3378.4962 109.2040 0.0000 52020.7668 -108690.8402 298.9641 -160711.6070 -108327.9318 298.4931 161.7439 191.3705 765973.3017 3.4796 3.4189 PRESSURE: 328960 -113.506 -49.8025 359.219 43.5432 58.8482 198.641 242.485 151.897 -278.064 GPRESSURE: 328960 -154.832 -21.4206 309.23 17.849 106.55 146.074 88.8113 74.7358 -212.41 PRESSAVG: 328960 -45.1584 5.83314 79.8308 95.9541 0.891093 72.8944 -41.6568 29.6603 -94.4509 GPRESSAVG: 328960 -47.5882 17.5581 85.0707 102.735 0.819885 61.3039 -57.9908 25.8225 -90.6936 TIMING: 328960 CPU: 1045.14, 0.00311851/step Wall: 1045.14, 0.00311851/step, 0.148164 hours remaining, 236.917969 MB of memory in use. ENERGY: 328960 3960.0018 20476.1283 14652.6185 238.8080 -203171.6088 2993.5220 115.8842 0.0000 52003.1785 -108731.4674 298.8630 -160734.6459 -108373.2145 298.8257 -110.9075 -86.8972 765672.8350 -46.2394 -45.8206 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 329000 WRITING COORDINATES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 329000 -262.093 -23.1566 162.638 29.7394 6.8384 79.8336 43.4295 79.0155 -118.886 GPRESSURE: 329000 -136.614 -91.2703 181.623 -6.80436 7.90404 19.3678 83.6944 67.9948 -178.185 PRESSAVG: 329000 -110.817 -22.2651 81.5719 57.8884 -2.04096 164.602 -43.2789 132.048 26.1369 GPRESSAVG: 329000 -107.745 -32.0103 78.1283 48.9502 -2.80845 161.051 -27.9497 133.082 22.2929 TIMING: 329000 CPU: 1045.33, 0.00477343/step Wall: 1045.33, 0.00477343/step, 0.226738 hours remaining, 236.917969 MB of memory in use. ENERGY: 329000 3920.3966 20361.8710 14648.7886 248.2699 -202692.2623 2858.0794 116.8002 0.0000 51762.0949 -108775.9616 297.4775 -160538.0565 -108411.1672 298.4002 -124.7136 -102.2984 766899.1801 -28.9069 -29.4201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 329000 PRESSURE: 329040 0.787397 -9.44097 -28.253 -17.1115 -245.405 -68.6809 -90.4383 -10.9894 -91.1186 GPRESSURE: 329040 -52.1678 19.7917 -40.0231 -66.9166 -158.264 -188.517 -130.645 -31.0658 -64.0755 PRESSAVG: 329040 102.191 -21.6759 -8.38798 -1.21026 -0.619564 20.0468 -93.814 50.2234 -14.4779 GPRESSAVG: 329040 104.843 -13.7789 -13.0502 5.51577 -1.30876 31.2987 -99.5135 55.7754 -16.6492 TIMING: 329040 CPU: 1045.46, 0.00337633/step Wall: 1045.46, 0.00337633/step, 0.160338 hours remaining, 236.933594 MB of memory in use. ENERGY: 329040 3944.4807 20524.4430 14618.6328 253.9345 -202997.0623 2800.9128 112.2596 0.0000 51935.0405 -108807.3585 298.4714 -160742.3990 -108450.8101 298.1483 -111.9119 -91.5025 765315.3654 29.0312 28.9617 PRESSURE: 329080 -288.807 85.688 -67.0607 58.4801 -137.017 18.4464 -141.586 100.574 -165.431 GPRESSURE: 329080 -270.171 114.695 -11.2823 109.454 -105.42 -67.6617 -269.44 216.424 -132.176 PRESSAVG: 329080 69.8753 60.4896 -2.67928 40.6514 -45.7567 4.60333 -77.3506 63.7026 41.8465 GPRESSAVG: 329080 63.4846 52.9268 5.25814 40.3609 -46.5298 4.27463 -75.681 57.1456 47.4494 TIMING: 329080 CPU: 1045.59, 0.00313931/step Wall: 1045.59, 0.00313931/step, 0.149048 hours remaining, 236.933594 MB of memory in use. ENERGY: 329080 3891.0761 20364.8280 14597.2748 237.2261 -203031.9964 2949.7014 111.4670 0.0000 52086.5251 -108793.8979 299.3420 -160880.4230 -108427.9502 298.3452 -197.0850 -169.2559 765049.1703 21.9884 21.4680 PRESSURE: 329120 -65.4558 140.127 2.14774 104.902 80.6063 -125.663 -51.8224 10.5933 50.6665 GPRESSURE: 329120 -30.1104 168.719 -78.1949 110.148 101.263 -62.0666 -49.4687 -26.7224 77.7334 PRESSAVG: 329120 -70.5193 60.6409 36.7701 32.1008 51.4723 -74.4237 -28.136 39.0489 -17.1939 GPRESSAVG: 329120 -64.3226 61.7805 36.7749 32.2698 44.6096 -74.1363 -37.7161 37.2219 -17.626 TIMING: 329120 CPU: 1045.71, 0.00311725/step Wall: 1045.71, 0.00311725/step, 0.147965 hours remaining, 236.933594 MB of memory in use. ENERGY: 329120 3938.5410 20369.8320 14664.3952 244.2163 -202707.1150 2907.5779 110.3024 0.0000 51701.2593 -108770.9909 297.1278 -160472.2503 -108419.7504 298.2797 21.9390 49.6285 765370.6411 -12.0803 -12.4463 PRESSURE: 329160 -78.3144 144.919 53.3147 91.8656 102.129 -60.6274 37.869 101.172 -419.91 GPRESSURE: 329160 -68.0489 161.252 137.644 122.063 96.0148 -155.305 67.6784 49.1946 -358.647 PRESSAVG: 329160 13.962 65.7959 82.3796 18.5881 57.4046 -142.1 56.2532 12.4822 7.57712 GPRESSAVG: 329160 13.532 67.7126 83.2493 17.962 64.8717 -144.211 61.1808 12.5566 0.851401 TIMING: 329160 CPU: 1045.84, 0.00311601/step Wall: 1045.84, 0.00311601/step, 0.147872 hours remaining, 236.933594 MB of memory in use. ENERGY: 329160 3947.0957 20603.8609 14582.0005 226.9356 -203272.0153 3155.1867 116.7899 0.0000 51760.6783 -108879.4676 297.4693 -160640.1459 -108514.5939 298.1249 -132.0318 -110.2269 764143.3819 26.3146 26.4184 PRESSURE: 329200 -43.001 -3.08535 -328.766 -39.5153 -228.586 -134.589 -291.401 6.4191 -230.814 GPRESSURE: 329200 -193.593 80.4074 -335.739 19.2451 -118.362 -140.392 -209.991 181.719 -113.668 PRESSAVG: 329200 -11.7394 68.7746 -16.8354 19.1693 -3.21843 -53.6866 -6.79909 98.8261 -27.0428 GPRESSAVG: 329200 -12.5799 66.5146 -19.3882 16.8175 -7.96941 -51.5578 1.7377 101.293 -20.3825 TIMING: 329200 CPU: 1045.96, 0.00309158/step Wall: 1045.96, 0.00309157/step, 0.146678 hours remaining, 236.933594 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: 329200 3955.6000 20432.8628 14621.7051 235.8359 -203111.5388 2931.7621 109.6073 0.0000 51935.9146 -108888.2511 298.4764 -160824.1656 -108538.8429 298.3305 -167.4672 -141.8741 764842.6687 -14.0002 -13.6439 PRESSURE: 329240 1.25063 -24.07 143.193 -30.9318 -202.341 162.684 198.157 220.413 31.8842 GPRESSURE: 329240 44.078 -99.8549 60.8891 102.848 -258.288 77.6871 203.451 103.266 119.825 PRESSAVG: 329240 -77.3741 43.0942 -150.57 25.0875 -19.8517 -82.4973 -103.839 12.9344 38.6847 GPRESSAVG: 329240 -76.74 46.3621 -154.812 27.1116 -17.1848 -92.1481 -111.519 18.9827 35.2416 TIMING: 329240 CPU: 1046.08, 0.00309871/step Wall: 1046.08, 0.00309871/step, 0.146982 hours remaining, 236.933594 MB of memory in use. ENERGY: 329240 3981.1509 20573.4078 14634.4675 252.2074 -203223.5010 2984.8185 105.1239 0.0000 51849.0770 -108843.2481 297.9774 -160692.3251 -108480.3353 298.1401 -56.4021 -31.4615 764887.5078 -19.5137 -19.5611 PRESSURE: 329280 -103.461 152.416 -44.479 164.027 -159.225 -199.565 73.2915 -219.131 -188.218 GPRESSURE: 329280 -35.3958 173.809 -129.592 116.474 -112.6 -57.7354 54.2353 -127.198 -213.435 PRESSAVG: 329280 -20.7107 36.3654 -77.9538 40.0627 82.711 130.184 14.8197 136.177 -52.0068 GPRESSAVG: 329280 -25.1909 24.2427 -70.2906 48.8365 86.4418 138.187 13.3411 122.981 -50.0254 TIMING: 329280 CPU: 1046.21, 0.00309426/step Wall: 1046.21, 0.00309426/step, 0.146737 hours remaining, 236.933594 MB of memory in use. ENERGY: 329280 3990.7413 20552.7415 14530.1406 248.4779 -203338.8579 3114.6960 107.6537 0.0000 51987.3042 -108807.1027 298.7718 -160794.4068 -108451.8016 298.5706 -150.3014 -120.4770 764616.4030 3.3312 3.7418 PRESSURE: 329320 -373.528 -7.98426 224.905 38.1071 -448.172 369.497 320.316 340.894 -369.296 GPRESSURE: 329320 -398.046 37.144 170.669 52.1872 -414.877 333.29 237.695 241.908 -319.936 PRESSAVG: 329320 -122.201 47.126 -36.1273 78.5759 21.4774 -23.576 71.2706 -37.3708 -18.1798 GPRESSAVG: 329320 -113.841 61.9996 -33.7375 75.8741 17.9201 -21.3996 73.2521 -29.7233 -23.3681 TIMING: 329320 CPU: 1046.33, 0.00310658/step Wall: 1046.33, 0.00310658/step, 0.147286 hours remaining, 236.933594 MB of memory in use. ENERGY: 329320 3973.6863 20553.4063 14588.9181 243.7970 -203119.0872 2819.7489 104.9518 0.0000 51954.1234 -108880.4554 298.5811 -160834.5788 -108515.5439 298.8727 -396.9985 -377.6196 766061.8947 -39.6345 -39.7629 PRESSURE: 329360 47.1064 -347.442 -373.838 -302.842 -385.245 -315.911 -335.005 -374.762 -184.806 GPRESSURE: 329360 -39.3672 -376.964 -353.226 -298.129 -291.997 -296.864 -123.416 -221.709 -127.974 PRESSAVG: 329360 -62.01 0.104876 -28.103 52.0918 0.353761 25.6634 32.1317 -20.5405 68.1342 GPRESSAVG: 329360 -68.318 -0.349267 -23.266 44.5648 -1.42495 26.3914 32.4297 -27.1502 77.0552 TIMING: 329360 CPU: 1046.46, 0.00307852/step Wall: 1046.46, 0.00307851/step, 0.145922 hours remaining, 236.933594 MB of memory in use. ENERGY: 329360 4006.3936 20440.7085 14623.8477 240.6174 -203181.8791 2957.1322 103.1616 0.0000 51905.0059 -108905.0122 298.2988 -160810.0181 -108547.6692 298.5685 -174.3146 -153.1126 764327.4475 2.1593 2.4374 PRESSURE: 329400 -100.11 -72.6806 77.815 -47.4622 366.712 266.225 79.2221 195.789 -112.415 GPRESSURE: 329400 -60.2773 -144.921 103.735 -34.6511 313.014 272.641 121.539 71.4786 -33.4705 PRESSAVG: 329400 -31.3997 -74.4913 -31.3034 -41.2055 79.377 32.6577 -3.72948 -30.0629 52.754 GPRESSAVG: 329400 -26.0716 -76.7744 -37.7298 -43.3856 74.3357 36.5024 -14.1579 -28.0269 50.6194 TIMING: 329400 CPU: 1046.58, 0.00307676/step Wall: 1046.58, 0.00307676/step, 0.145804 hours remaining, 236.933594 MB of memory in use. ENERGY: 329400 3948.4827 20408.0338 14656.2255 254.7238 -202958.5363 2867.1754 120.6401 0.0000 51772.9034 -108930.3516 297.5396 -160703.2550 -108574.9472 298.4857 51.3957 73.0886 763607.8575 33.5771 32.9612 PRESSURE: 329440 45.0478 -37.2282 -20.7323 -53.4262 -94.5543 287.256 -21.3973 270.701 -278.536 GPRESSURE: 329440 56.6512 73.5435 -92.3891 -195.59 -50.5219 310.882 -13.1982 274.09 -249.834 PRESSAVG: 329440 -34.4843 -66.6919 -7.146 -61.7709 36.0702 214.319 -11.258 155.629 52.4207 GPRESSAVG: 329440 -37.1433 -61.7282 -10.1174 -52.8481 38.777 203.835 -5.80325 157.571 52.5228 TIMING: 329440 CPU: 1046.7, 0.00309431/step Wall: 1046.7, 0.0030943/step, 0.146601 hours remaining, 236.933594 MB of memory in use. ENERGY: 329440 3993.2663 20358.4581 14637.2944 260.8483 -202878.7624 2782.6966 109.8233 0.0000 51795.6435 -108940.7318 297.6703 -160736.3753 -108569.3967 298.1232 -109.3476 -81.2349 764418.7252 18.0022 18.0522 PRESSURE: 329480 28.6219 295.037 -9.80531 247.492 -151.135 92.3197 -26.4309 110.995 -147.21 GPRESSURE: 329480 -25.9131 264.277 48.1409 187.203 -29.9877 110.883 -61.2508 81.9882 -146.186 PRESSAVG: 329480 -72.5857 -26.7375 -18.8198 -61.5941 39.627 41.4292 -17.0289 47.7082 61.5055 GPRESSAVG: 329480 -69.7742 -24.8154 -11.9649 -70.852 39.4076 42.9727 -16.7683 50.3742 57.1775 TIMING: 329480 CPU: 1046.83, 0.00310482/step Wall: 1046.83, 0.00310482/step, 0.147065 hours remaining, 236.933594 MB of memory in use. ENERGY: 329480 3978.3299 20513.7260 14553.8806 245.8770 -203216.1131 2933.0694 108.3104 0.0000 51935.9321 -108946.9878 298.4765 -160882.9199 -108575.6673 297.9931 -89.9075 -67.3622 763663.1799 9.5156 8.9370 PRESSURE: 329520 -199.211 45.0233 283.311 -13.9951 130.341 -188.418 238.69 -213.35 -53.5255 GPRESSURE: 329520 -134.127 -24.816 280.459 66.3171 111.241 -212.766 258.367 -229.661 -28.6022 PRESSAVG: 329520 -59.1493 83.3551 128.938 28.2794 -2.16028 33.7363 88.3087 27.8923 0.203487 GPRESSAVG: 329520 -66.1268 78.9774 116.647 30.0255 1.30408 37.0013 88.6863 12.0254 2.88779 TIMING: 329520 CPU: 1046.95, 0.0031066/step Wall: 1046.95, 0.0031066/step, 0.147115 hours remaining, 236.933594 MB of memory in use. ENERGY: 329520 3952.7040 20528.7602 14600.8984 228.1583 -203088.5029 3039.5154 102.3080 0.0000 51781.4391 -108854.7195 297.5886 -160636.1586 -108495.0319 298.4764 -40.7986 -17.1628 764576.4817 -20.3687 -20.6450 PRESSURE: 329560 40.9351 120.6 127.723 70.6642 13.7239 45.5901 124.454 -5.02429 -101.836 GPRESSURE: 329560 27.6964 58.5121 136.345 40.4572 87.0791 95.9188 144.599 88.5534 -87.4869 PRESSAVG: 329560 42.6719 16.7712 81.7486 -35.4591 7.6273 88.2966 45.8449 48.922 2.8921 GPRESSAVG: 329560 46.433 15.3783 87.5278 -36.5246 3.36841 87.361 47.4031 65.2665 3.86336 TIMING: 329560 CPU: 1047.07, 0.00308486/step Wall: 1047.07, 0.00308486/step, 0.146051 hours remaining, 236.933594 MB of memory in use. ENERGY: 329560 3959.7974 20427.5717 14651.2811 247.7101 -203053.2204 2937.9975 104.1777 0.0000 52008.9894 -108715.6956 298.8964 -160724.6850 -108348.3921 298.1563 -15.7257 9.0962 764141.3406 17.7304 17.8883 PRESSURE: 329600 3.86128 113.925 8.70686 50.3026 -136.067 -144.37 73.166 -247.086 -246.331 GPRESSURE: 329600 12.7021 168.511 -9.52688 44.0161 -122.893 -167.186 227.941 -152.012 -187.954 PRESSAVG: 329600 24.2795 116.093 93.3205 59.0574 15.9911 7.72974 117.167 -72.0361 2.77327 GPRESSAVG: 329600 22.4102 112.718 90.4435 73.1171 19.6359 3.0394 118.256 -77.1435 -0.780872 TIMING: 329600 CPU: 1047.2, 0.0030892/step Wall: 1047.2, 0.00308921/step, 0.146222 hours remaining, 236.933594 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: 329600 3948.8364 20257.8854 14607.5332 261.2914 -203341.9651 3339.9189 114.5727 0.0000 52067.3431 -108744.5841 299.2317 -160811.9272 -108384.6996 298.7964 -126.1787 -99.3816 764342.1039 14.3480 13.7551 PRESSURE: 329640 -16.8079 99.8 -241.998 42.8706 57.2894 -86.1889 -148.104 -109.349 345.592 GPRESSURE: 329640 50.1238 106.073 -201.144 64.6466 59.4908 -36.533 -89.5163 -157.535 355.712 PRESSAVG: 329640 -61.9876 118.18 -79.2388 57.5224 102.104 -55.0982 10.6916 -123.769 10.8656 GPRESSAVG: 329640 -61.6042 117.984 -80.6198 43.8943 99.2486 -45.62 7.55684 -125.275 14.258 TIMING: 329640 CPU: 1047.32, 0.00308435/step Wall: 1047.32, 0.00308434/step, 0.145958 hours remaining, 236.933594 MB of memory in use. ENERGY: 329640 3907.8606 20314.8228 14605.5122 222.3716 -203299.0190 3349.8956 119.5962 0.0000 52056.3148 -108722.6452 299.1684 -160778.9600 -108358.7987 298.8752 128.6910 155.1089 764991.1638 16.9940 17.3008 PRESSURE: 329680 -99.1288 107.958 17.5332 62.417 327.307 -44.4341 14.9096 -92.3324 85.9587 GPRESSURE: 329680 -66.6387 105.981 -31.2004 70.6877 381.884 -31.6209 -48.7916 -35.944 60.7407 PRESSAVG: 329680 -88.6684 -18.2333 -162.979 -72.6437 33.5423 -65.2232 -122.862 -97.6729 -64.9982 GPRESSAVG: 329680 -87.7923 -13.5222 -164.994 -66.0948 34.7811 -70.9426 -119.02 -99.4029 -67.3195 TIMING: 329680 CPU: 1047.45, 0.00309287/step Wall: 1047.45, 0.00309287/step, 0.146327 hours remaining, 236.933594 MB of memory in use. ENERGY: 329680 3956.5849 20362.9657 14598.4985 252.8170 -203664.8671 3453.2129 124.7056 0.0000 52219.9788 -108696.1039 300.1089 -160916.0826 -108337.2279 298.9282 104.7124 125.3287 765193.4157 -40.0414 -40.1102 PRESSURE: 329720 110.398 112.448 144.66 113.091 145.523 83.4007 104.404 89.0285 -159.442 GPRESSURE: 329720 149.301 121.469 201.796 178.025 136.51 74.5368 77.3898 159.034 -107.829 PRESSAVG: 329720 -30.0891 -77.5343 44.9813 -105.463 42.8103 99.9289 25.3555 73.4235 56.844 GPRESSAVG: 329720 -30.49 -74.9317 56.6425 -107.614 43.5164 92.5528 18.4377 79.9936 57.9381 TIMING: 329720 CPU: 1047.57, 0.00309025/step Wall: 1047.57, 0.00309025/step, 0.146169 hours remaining, 236.933594 MB of memory in use. ENERGY: 329720 3947.2247 20433.4354 14662.7870 248.9677 -203459.7014 3328.9836 106.7603 0.0000 52119.6558 -108611.8869 299.5324 -160731.5427 -108252.9673 299.6354 32.1595 59.3274 764840.8693 23.1884 23.6548 PRESSURE: 329760 -164.924 -101.78 74.3543 -112.929 -254.77 15.519 -13.008 111.235 -53.4735 GPRESSURE: 329760 -195.493 -132.997 18.2722 -108.494 -199.312 136.512 96.4018 130.608 1.31434 PRESSAVG: 329760 -253.975 58.3649 16.9434 56.9356 117.626 90.6799 -47.2425 142.801 30.8745 GPRESSAVG: 329760 -252.533 58.3867 16.6026 67.8611 114.106 96.8449 -30.9611 149.308 33.1749 TIMING: 329760 CPU: 1047.69, 0.00308904/step Wall: 1047.69, 0.00308904/step, 0.146077 hours remaining, 236.933594 MB of memory in use. ENERGY: 329760 3950.2624 20461.8551 14659.2817 243.2873 -202887.3860 2674.5984 104.3944 0.0000 52141.8798 -108651.8269 299.6601 -160793.7067 -108289.3682 299.5068 -157.7223 -131.1635 766166.4089 -35.1584 -35.0840 PRESSURE: 329800 -191.685 -29.5169 128.809 -15.6282 -249.673 -217.018 -0.789335 -31.0502 146.515 GPRESSURE: 329800 -161.227 -43.314 196.099 -107.424 -222.978 -297.873 -36.7747 -74.6358 163.171 PRESSAVG: 329800 36.8611 -29.9175 129.083 -26.7468 44.7188 -13.0705 15.8821 136.799 -28.838 GPRESSAVG: 329800 37.1573 -30.8051 123.901 -43.6299 44.2887 -11.4727 -0.31169 119.812 -28.4304 TIMING: 329800 CPU: 1047.82, 0.00309984/step Wall: 1047.82, 0.00309984/step, 0.146553 hours remaining, 236.933594 MB of memory in use. ENERGY: 329800 4033.9161 20438.7392 14655.9548 238.5038 -202985.0782 2886.0685 113.5501 0.0000 51979.5969 -108638.7487 298.7275 -160618.3456 -108276.4169 299.6074 -98.2808 -73.6779 764419.4014 17.5806 17.6719 PRESSURE: 329840 -144.911 -171.508 125.859 -142.029 99.387 -106.325 -10.9801 111.151 614.2 GPRESSURE: 329840 -10.4395 -118.742 177.691 -101.911 125.472 -49.7863 31.0933 209.042 530.505 PRESSAVG: 329840 -68.4574 35.2583 142.438 68.4134 55.2954 -130.369 5.61961 78.3459 -27.426 GPRESSAVG: 329840 -65.3483 26.3593 146.516 79.9837 52.7483 -129.653 16.8187 93.1262 -29.1735 TIMING: 329840 CPU: 1047.94, 0.00308499/step Wall: 1047.94, 0.00308499/step, 0.145817 hours remaining, 236.933594 MB of memory in use. ENERGY: 329840 3922.4126 20453.0246 14678.7714 261.6469 -203365.6642 3218.9766 115.5261 0.0000 52105.2083 -108610.0976 299.4493 -160715.3059 -108241.3385 298.8933 189.5587 215.1791 764169.3420 -13.5293 -13.9245 PRESSURE: 329880 142.817 -25.0352 67.5129 -41.0019 -391.363 -219.398 -31.1754 -162.157 -61.6211 GPRESSURE: 329880 81.5075 -3.81429 26.9302 -158.643 -306.723 -234.518 12.6106 -156.801 1.07263 PRESSAVG: 329880 -15.3486 22.3383 128.497 25.5018 -46.2599 -140.192 2.41497 6.42505 27.3618 GPRESSAVG: 329880 -19.0749 30.4797 123.658 19.1574 -42.6032 -141.802 -6.47051 -2.93247 30.2125 TIMING: 329880 CPU: 1048.06, 0.00308702/step Wall: 1048.06, 0.00308702/step, 0.145879 hours remaining, 236.933594 MB of memory in use. ENERGY: 329880 3965.0890 20472.3767 14729.6998 248.7478 -203245.5514 3195.0215 118.1370 0.0000 51946.3136 -108570.1660 298.5362 -160516.4796 -108213.0768 298.9852 -103.3892 -74.7144 764926.0884 -11.4156 -10.4885 PRESSURE: 329920 -542.264 -55.9512 -25.2835 -64.553 -143.426 -102.406 -6.47914 -205.214 -413.791 GPRESSURE: 329920 -471.278 -13.2646 -9.55667 -22.1675 -204.628 -11.0842 10.7418 -271.076 -370.259 PRESSAVG: 329920 -8.58334 2.36492 37.916 -14.1745 65.851 -28.7997 3.50761 -54.9568 16.9813 GPRESSAVG: 329920 -7.67202 1.13529 42.5276 -15.1084 67.3987 -25.5935 3.95754 -50.3815 12.8806 TIMING: 329920 CPU: 1048.19, 0.00307717/step Wall: 1048.19, 0.00307717/step, 0.145379 hours remaining, 236.933594 MB of memory in use. ENERGY: 329920 4025.9624 20583.8463 14690.7506 251.1638 -203310.8156 2972.4012 115.0640 0.0000 52132.9162 -108538.7112 299.6086 -160671.6274 -108187.5080 299.4951 -366.4937 -348.7218 764234.7013 24.7497 24.2024 PRESSURE: 329960 74.9094 106.79 -198.28 80.1713 -48.7315 214.38 -57.4886 83.3746 99.4389 GPRESSURE: 329960 45.7076 132.846 -263.372 27.5334 61.8543 159.961 -90.1678 127.142 102.831 PRESSAVG: 329960 79.0489 54.169 -182.179 38.1562 -26.4564 116.858 -92.3126 -11.8481 -16.4938 GPRESSAVG: 329960 80.1317 52.7177 -188.56 37.7669 -31.3101 107.074 -96.5911 -13.9522 -11.02 TIMING: 329960 CPU: 1048.31, 0.00308199/step Wall: 1048.31, 0.00308199/step, 0.145573 hours remaining, 236.933594 MB of memory in use. ENERGY: 329960 3922.4443 20481.6856 14714.3914 238.3492 -203142.6346 3025.4477 121.8125 0.0000 52138.8506 -108499.6534 299.6427 -160638.5039 -108142.2557 300.0693 41.8723 70.1309 762301.5006 12.0329 12.6005 PRESSURE: 330000 564.201 25.808 -470.205 -28.3028 341.827 147.583 -278.666 106.082 432.303 GPRESSURE: 330000 575.147 42.4327 -453.99 -97.1082 343.599 114.229 -148.46 77.4674 493.496 PRESSAVG: 330000 10.6077 26.3719 -165.025 -11.3479 1.20923 129.913 2.81778 30.9546 40.976 GPRESSAVG: 330000 6.95659 35.4207 -158.942 -12.056 11.0091 138.12 2.35259 21.4487 33.9402 TIMING: 330000 CPU: 1048.44, 0.00315824/step Wall: 1048.44, 0.00315824/step, 0.149139 hours remaining, 236.933594 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: 330000 3932.2298 20567.6092 14711.4626 257.8284 -203304.4813 3031.6493 117.1603 0.0000 52199.1198 -108487.4217 299.9891 -160686.5416 -108132.8449 299.8739 446.1106 470.7475 761515.6485 17.5977 17.3019 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 -4.99431 63.0199 -224.351 5.67519 -13.6809 47.7889 -85.083 124.485 209.063 GPRESSURE: 330040 114.388 39.2697 -153.51 20.8205 -39.2254 75.7557 -186.477 220.206 208.995 PRESSAVG: 330040 -20.2475 45.9243 -198.412 -9.79696 -47.1551 -17.1241 -30.8526 11.6685 -30.0663 GPRESSAVG: 330040 -14.0041 29.9178 -197.558 -5.42794 -54.4266 -26.4978 -26.3867 28.836 -28.3192 TIMING: 330040 CPU: 1048.66, 0.00547648/step Wall: 1048.66, 0.00547647/step, 0.25855 hours remaining, 236.933594 MB of memory in use. ENERGY: 330040 4011.8351 20512.3935 14609.2673 249.2375 -203171.4784 2892.5533 117.0333 0.0000 52247.1433 -108532.0151 300.2651 -160779.1584 -108170.2445 299.8940 63.4626 94.7190 762551.1381 -32.4896 -32.2500 PRESSURE: 330080 176.498 -37.2932 -132.304 -47.1854 -417.895 -100.353 -59.992 -2.75794 333.328 GPRESSURE: 330080 131.014 -76.8425 15.535 -72.6169 -229.773 -87.3487 -127.36 -38.7706 271.63 PRESSAVG: 330080 9.0243 8.49304 -185.143 -35.6734 23.8741 -33.8198 -79.1096 70.1141 50.6525 GPRESSAVG: 330080 7.27677 17.0491 -189.552 -41.3049 26.1664 -23.2625 -72.9142 59.7401 51.9412 TIMING: 330080 CPU: 1048.78, 0.00309803/step Wall: 1048.78, 0.00309804/step, 0.146228 hours remaining, 236.933594 MB of memory in use. ENERGY: 330080 3975.4543 20435.5724 14695.4729 246.1925 -202907.6884 2904.7474 114.2424 0.0000 52137.1079 -108398.8986 299.6327 -160536.0064 -108038.1390 299.7040 30.6440 57.6235 763304.6304 27.8503 28.4615 PRESSURE: 330120 -186.219 -130.19 -184.139 -112.825 -218.729 -211.344 -168.576 -151.002 -137.962 GPRESSURE: 330120 -163.726 -154.943 -127.269 -135.489 -261.414 -136.663 -137.947 -157.528 -48.0401 PRESSAVG: 330120 48.245 9.51712 51.3184 13.9064 -60.3226 -101.958 97.8668 -22.2433 -14.3594 GPRESSAVG: 330120 48.3379 10.6584 63.0319 -2.13346 -59.0298 -109.759 84.8853 -15.4657 -17.7083 TIMING: 330120 CPU: 1048.9, 0.00309219/step Wall: 1048.9, 0.00309219/step, 0.145917 hours remaining, 236.933594 MB of memory in use. ENERGY: 330120 3972.9798 20552.8749 14619.0454 237.7797 -202830.6810 2809.1477 121.0704 0.0000 52110.5095 -108407.2737 299.4798 -160517.7832 -108042.1067 299.3809 -180.9702 -157.7267 763782.5855 -8.8123 -9.4667 PRESSURE: 330160 -211.459 -5.00587 1.88799 68.6458 -113.125 146.664 -30.4534 154.127 -199.036 GPRESSURE: 330160 -164.438 99.1084 -83.451 82.0317 -104.309 142.641 102.969 78.7721 -161.743 PRESSAVG: 330160 -96.8774 -10.1044 44.6268 35.8251 75.9318 54.9107 21.6557 85.5112 18.5451 GPRESSAVG: 330160 -98.0415 -14.437 36.1876 56.7029 75.8988 59.7812 21.0119 68.0989 21.3244 TIMING: 330160 CPU: 1049.03, 0.003088/step Wall: 1049.03, 0.00308799/step, 0.145685 hours remaining, 236.933594 MB of memory in use. ENERGY: 330160 4019.1730 20314.3976 14715.4730 245.4266 -202999.3719 3035.8673 121.4489 0.0000 52164.3728 -108383.2127 299.7894 -160547.5855 -108016.4934 299.2929 -174.5399 -143.4968 762459.8780 -0.8002 -0.2728 PRESSURE: 330200 107.445 -56.8235 147.685 11.7713 439.172 -127.936 98.7893 -198.233 -158.847 GPRESSURE: 330200 91.9119 -10.368 124.798 17.8709 487.104 -147.543 209.245 -107.068 -108.921 PRESSAVG: 330200 -90.5541 -83.4062 100.083 1.39818 -59.0984 12.7586 74.2059 -24.0099 62.5122 GPRESSAVG: 330200 -83.8371 -80.4549 100.113 -1.01629 -61.6701 15.665 81.6452 -13.5126 57.4159 TIMING: 330200 CPU: 1049.15, 0.00309871/step Wall: 1049.15, 0.00309871/step, 0.146156 hours remaining, 236.933594 MB of memory in use. ENERGY: 330200 3969.6564 20347.9668 14615.8010 243.7475 -203422.9335 3321.8507 119.3552 0.0000 52308.3307 -108496.2253 300.6167 -160804.5560 -108131.8516 299.3638 129.2568 156.6982 762176.8351 -29.0468 -29.3638 PRESSURE: 330240 14.4902 176.431 45.3934 251.038 36.236 10.8057 3.93758 -157.153 324.646 GPRESSURE: 330240 51.3761 261.1 36.6374 244.38 26.3965 -66.0431 -73.6642 -48.7324 348.904 PRESSAVG: 330240 -2.82786 43.8877 28.0875 105.131 62.5241 43.5419 -27.543 -95.9997 -21.7545 GPRESSAVG: 330240 -10.0147 47.3097 28.0663 100.422 63.3721 31.7782 -21.4881 -81.6574 -11.906 TIMING: 330240 CPU: 1049.27, 0.0031007/step Wall: 1049.27, 0.0031007/step, 0.146215 hours remaining, 236.933594 MB of memory in use. ENERGY: 330240 3996.9864 20428.8587 14640.5421 261.5616 -203063.9301 3030.4720 119.5863 0.0000 52069.9154 -108516.0076 299.2465 -160585.9230 -108159.6150 299.3338 125.1241 142.2255 763524.8525 12.6472 13.8171 PRESSURE: 330280 138.966 -193.811 196.852 -125.802 -166.983 115.363 187.998 22.1364 50.6021 GPRESSURE: 330280 242.333 -179.118 161.056 -199.433 -174.541 141.394 139.519 -111.111 54.6738 PRESSAVG: 330280 173.015 -85.5084 106.335 -15.7768 -92.804 99.1117 78.5092 -21.6078 3.70095 GPRESSAVG: 330280 175.003 -99.448 112.239 -1.60023 -93.1728 117.283 75.213 -44.1299 0.594867 TIMING: 330280 CPU: 1049.4, 0.00307748/step Wall: 1049.4, 0.00307748/step, 0.145086 hours remaining, 236.933594 MB of memory in use. ENERGY: 330280 3964.3156 20496.4395 14741.7467 264.6086 -203247.2098 3040.2242 116.6623 0.0000 52125.3993 -108497.8135 299.5654 -160623.2128 -108131.9267 299.6968 7.5282 40.8218 762841.5792 27.9706 27.4749 PRESSURE: 330320 -14.0854 -26.9343 -258.476 14.2011 66.3153 -19.9463 -197.646 -43.8507 147.824 GPRESSURE: 330320 -12.715 -47.6114 -356.14 -18.5958 63.6631 -86.12 -138.754 88.293 222.016 PRESSAVG: 330320 98.3854 -96.3587 -96.7573 -35.5325 -42.7345 93.4641 -75.7404 34.8162 36.2958 GPRESSAVG: 330320 101.305 -81.7372 -98.0891 -37.728 -39.4153 84.3467 -74.6348 45.756 30.2924 TIMING: 330320 CPU: 1049.52, 0.00311195/step Wall: 1049.52, 0.00311195/step, 0.146677 hours remaining, 236.933594 MB of memory in use. ENERGY: 330320 3957.6727 20677.7442 14673.4910 244.6976 -203040.9078 3009.9630 103.7260 0.0000 52094.3806 -108279.2327 299.3871 -160373.6133 -107937.6808 300.2277 66.6846 90.9881 762676.3858 30.6489 30.7273 PRESSURE: 330360 -41.4328 -114.385 164.556 -134.656 -295.779 216.088 228.287 196.017 63.4288 GPRESSURE: 330360 -10.5235 -154.925 275.203 -19.4328 -229.716 119.472 274.086 260.779 53.2061 PRESSAVG: 330360 83.238 3.70901 21.7153 7.87825 -5.6154 86.8774 101.058 63.6996 72.0765 GPRESSAVG: 330360 81.5528 -7.37907 24.9801 -5.78627 -7.36103 87.0143 93.4518 71.5536 73.6952 TIMING: 330360 CPU: 1049.65, 0.00310415/step Wall: 1049.65, 0.00310414/step, 0.146274 hours remaining, 236.933594 MB of memory in use. ENERGY: 330360 3993.7845 20571.3065 14647.2868 241.3161 -203005.0405 3068.3159 117.4001 0.0000 52040.5168 -108325.1137 299.0776 -160365.6305 -107966.4194 300.1529 -91.2609 -62.3444 764319.7258 49.8997 49.2956 PRESSURE: 330400 146.755 32.0699 96.944 23.8181 -14.2356 53.0994 125.459 85.0079 -440.837 GPRESSURE: 330400 165.419 85.9777 100.91 44.082 8.47921 -36.4844 5.16791 99.0381 -404.024 PRESSAVG: 330400 -1.76884 55.3637 70.5561 40.1749 26.4769 -3.72629 111.644 3.69239 -38.371 GPRESSAVG: 330400 -1.14226 67.4414 57.4844 44.8501 29.8453 -9.6841 124.896 4.44515 -40.8921 TIMING: 330400 CPU: 1049.77, 0.00309932/step Wall: 1049.77, 0.00309932/step, 0.146013 hours remaining, 236.933594 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: 330400 4046.7230 20609.7553 14692.7185 244.0365 -202576.3541 2793.2030 127.0396 0.0000 51759.2770 -108303.6012 297.4613 -160062.8782 -107945.5554 299.2785 -102.7726 -76.7086 765101.7394 -4.5543 -4.0631 PRESSURE: 330440 -43.5515 -30.2302 -60.3973 -41.0582 -7.70134 -4.53666 -10.002 49.1476 -35.2664 GPRESSURE: 330440 46.7869 37.4607 -23.2275 -121.85 35.3468 -89.1254 10.658 -22.4393 -88.3693 PRESSAVG: 330440 96.9701 -10.4734 -5.92384 -23.1931 -110.723 -67.8036 26.5516 -24.2202 -27.9685 GPRESSAVG: 330440 92.3341 -27.4102 1.64229 -14.8276 -113.857 -61.8656 15.0736 -36.7479 -21.4263 TIMING: 330440 CPU: 1049.89, 0.00309675/step Wall: 1049.89, 0.00309675/step, 0.145857 hours remaining, 236.933594 MB of memory in use. ENERGY: 330440 4011.2076 20532.6670 14673.6560 263.3986 -202795.1160 2653.8937 112.6102 0.0000 52202.3374 -108345.3455 300.0076 -160547.6830 -107974.5790 298.8108 -28.8397 -2.0785 764250.8266 -13.9070 -14.3163 PRESSURE: 330480 128.624 70.5461 167.864 47.3125 191.513 -74.5039 238.268 -4.6714 34.7246 GPRESSURE: 330480 209.025 32.1823 72.353 48.0557 231.149 13.6058 269.275 29.1571 -17.6017 PRESSAVG: 330480 73.5506 -43.4319 25.8096 -58.6648 -79.0354 -69.8735 101.663 -5.75582 74.1837 GPRESSAVG: 330480 78.024 -42.6193 18.6434 -59.428 -79.0275 -72.6912 103.718 -1.71091 69.443 TIMING: 330480 CPU: 1050.02, 0.00308991/step Wall: 1050.02, 0.00308991/step, 0.1455 hours remaining, 236.949219 MB of memory in use. ENERGY: 330480 4021.2128 20513.1085 14639.3063 247.8580 -203277.0069 3437.4469 112.7590 0.0000 52036.5797 -108268.7357 299.0549 -160305.3154 -107900.9899 299.4786 118.2873 140.8573 763372.1153 22.8996 22.8132 PRESSURE: 330520 -199.809 -56.1473 -29.2952 -12.8902 -538.031 -57.248 -31.2583 -91.8786 -192.215 GPRESSURE: 330520 -131.13 -25.9931 -71.0821 51.2939 -495.045 -63.9503 10.5749 -123.67 -223.147 PRESSAVG: 330520 28.7332 14.5899 7.34657 24.5955 -21.6969 -16.0613 52.0706 -0.56818 70.2222 GPRESSAVG: 330520 30.493 24.396 13.4272 16.492 -22.983 -22.6307 53.9148 8.53728 69.8931 TIMING: 330520 CPU: 1050.14, 0.00308993/step Wall: 1050.14, 0.00308993/step, 0.145467 hours remaining, 236.949219 MB of memory in use. ENERGY: 330520 4022.4957 20412.2153 14758.2199 242.8605 -203106.6004 3055.2781 119.0174 0.0000 52242.1139 -108254.3996 300.2361 -160496.5135 -107883.7360 299.7190 -310.0187 -283.1073 765489.5903 25.7528 25.8010 PRESSURE: 330560 -81.5097 145.368 21.4158 182.346 -169.678 168.429 -53.6221 56.3565 -598.573 GPRESSURE: 330560 9.77195 27.3773 62.3732 132.984 -162.264 143.477 -220.684 75.347 -621.842 PRESSAVG: 330560 60.0077 38.6507 77.9475 79.8136 -181.133 36.6145 25.4468 -47.5857 -28.1179 GPRESSAVG: 330560 58.6972 35.9242 80.3895 85.0237 -183.042 42.2585 18.6824 -55.2149 -24.0636 TIMING: 330560 CPU: 1050.26, 0.00307081/step Wall: 1050.26, 0.00307081/step, 0.144533 hours remaining, 236.949219 MB of memory in use. ENERGY: 330560 3992.7225 20495.2286 14718.7123 241.9859 -202631.4141 2526.0535 120.2455 0.0000 52231.1257 -108305.3401 300.1730 -160536.4658 -107943.4282 299.7344 -283.2535 -258.1111 766478.5158 -49.7477 -49.4695 PRESSURE: 330600 -101.794 -12.5225 258.467 35.4825 101.794 -265.807 211.465 -328.067 -186.707 GPRESSURE: 330600 -54.4509 22.7486 279.85 39.8625 114.142 -237.273 -0.654442 -475.977 -166.327 PRESSAVG: 330600 115.481 56.7346 11.3474 94.5068 -43.6609 -8.09142 -44.0978 -97.8893 -85.4111 GPRESSAVG: 330600 112.52 65.9349 13.9338 86.5562 -38.606 -8.9096 -49.7265 -110.292 -87.635 TIMING: 330600 CPU: 1050.39, 0.00307491/step Wall: 1050.39, 0.00307491/step, 0.144692 hours remaining, 236.949219 MB of memory in use. ENERGY: 330600 3975.9351 20472.5098 14744.6446 241.9871 -203187.1058 3125.9791 118.2872 0.0000 52226.7172 -108281.0457 300.1477 -160507.7629 -107918.7685 299.3112 -62.2355 -35.5450 764954.7568 -4.5304 -4.5737 PRESSURE: 330640 -187.976 22.9674 -72.9721 132.812 -272.269 143.814 -106.819 188.489 -83.8554 GPRESSURE: 330640 -88.1494 -48.4095 -65.9516 -2.54522 -323.446 173.914 34.578 158.652 -67.047 PRESSAVG: 330640 31.2948 -45.895 53.3588 34.9638 2.55897 -98.6047 15.5278 -109.327 -11.0674 GPRESSAVG: 330640 36.7283 -53.6649 49.59 31.919 -2.83866 -97.2748 29.6659 -89.2839 -9.23707 TIMING: 330640 CPU: 1050.51, 0.00309718/step Wall: 1050.51, 0.00309718/step, 0.145705 hours remaining, 236.949219 MB of memory in use. ENERGY: 330640 3956.8077 20604.0761 14688.6148 250.7624 -203027.3242 3127.5727 121.1052 0.0000 52061.2880 -108217.0972 299.1969 -160278.3853 -107860.0000 299.9945 -181.3667 -159.5475 765605.6187 7.5955 8.2175 PRESSURE: 330680 121.799 -195.015 -38.9063 -135.941 37.289 -120.397 -93.4437 -39.5562 222.839 GPRESSURE: 330680 116.269 -150.765 -147.568 -54.0008 65.584 -201.89 -48.0722 40.143 284.1 PRESSAVG: 330680 -9.17553 -76.1367 59.7289 14.9328 -34.3358 13.772 15.1421 76.6474 41.4789 GPRESSAVG: 330680 -19.0849 -73.0306 60.9952 25.5026 -24.5727 14.5574 6.95078 68.9125 43.7176 TIMING: 330680 CPU: 1050.64, 0.00311025/step Wall: 1050.64, 0.00311025/step, 0.146285 hours remaining, 236.949219 MB of memory in use. ENERGY: 330680 4007.1119 20636.6250 14700.4589 238.6263 -203226.4826 3281.8523 108.7429 0.0000 52057.0338 -108196.0315 299.1725 -160253.0653 -107847.5324 299.8927 127.3088 155.3177 763592.9640 -0.6775 0.0200 PRESSURE: 330720 18.1129 -44.9118 25.6785 -61.9616 331.121 -195.787 -41.6984 -55.0272 298.482 GPRESSURE: 330720 41.6698 -185.818 67.4008 -93.4962 441.14 -108.861 -27.0248 -22.8553 225.81 PRESSAVG: 330720 -33.2726 -37.414 116.674 -14.792 38.5519 -123.636 50.4378 -11.5222 108.362 GPRESSAVG: 330720 -26.0563 -38.1073 105.786 -20.9463 35.2496 -122.741 45.0224 -9.75476 102.656 TIMING: 330720 CPU: 1050.76, 0.00309513/step Wall: 1050.76, 0.00309513/step, 0.14554 hours remaining, 236.949219 MB of memory in use. ENERGY: 330720 4042.0166 20451.8464 14721.7706 236.2113 -203063.7516 3197.7935 129.2225 0.0000 52110.0402 -108174.8504 299.4771 -160284.8906 -107811.0988 299.5212 215.9053 236.2066 764978.8672 37.8805 37.2831 PRESSURE: 330760 47.1632 125.993 133.665 89.2408 -26.6332 -216.274 57.5972 -52.0721 11.6692 GPRESSURE: 330760 178.132 156.308 110.817 170.419 -18.3218 -273.548 66.5795 -22.1871 -31.0225 PRESSAVG: 330760 -151.6 73.5784 45.0584 37.5968 163.488 -77.1726 -28.3806 73.6973 -50.3395 GPRESSAVG: 330760 -145.597 74.9341 57.7983 34.5071 158.688 -74.7576 -16.8074 73.4308 -50.0116 TIMING: 330760 CPU: 1050.88, 0.0030711/step Wall: 1050.88, 0.0030711/step, 0.144376 hours remaining, 236.949219 MB of memory in use. ENERGY: 330760 3957.2998 20509.9194 14721.8982 259.4354 -203405.8795 3301.0909 126.5179 0.0000 52515.0853 -108014.6324 301.8049 -160529.7177 -107650.1736 299.8978 10.7331 42.9292 765780.6517 -12.8174 -12.3071 PRESSURE: 330800 -295.113 91.8156 -109.297 81.0777 -577.16 -264.544 -183.634 -167.469 -312.103 GPRESSURE: 330800 -351.545 91.9486 -154.986 43.2204 -537.169 -172.033 -103.344 -65.7125 -231.116 PRESSAVG: 330800 -33.9713 69.9805 57.6278 41.3622 39.503 -152.902 -23.8115 -11.8221 -47.1751 GPRESSAVG: 330800 -44.6019 55.7625 50.5463 60.9671 39.7536 -158.687 -23.1577 -3.73738 -39.5716 TIMING: 330800 CPU: 1051.01, 0.00308633/step Wall: 1051.01, 0.00308633/step, 0.145057 hours remaining, 236.949219 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: 330800 3999.7846 20571.7582 14773.3214 244.5519 -203079.8929 3025.1784 121.6626 0.0000 52267.7560 -108075.8799 300.3835 -160343.6359 -107721.1663 300.0417 -394.7920 -373.2764 767125.2670 -13.8811 -14.8066 PRESSURE: 330840 -187.436 75.8817 -92.114 113.088 -209.058 199.077 -139.657 248.018 36.8243 GPRESSURE: 330840 -113.64 65.026 -117.773 20.1044 -272.571 204.229 -37.1421 219.495 113.485 PRESSAVG: 330840 -72.5213 37.958 -62.1877 49.0392 -48.5597 -31.9534 -120.645 47.8934 6.17739 GPRESSAVG: 330840 -65.9624 45.5865 -63.045 33.3281 -48.4407 -33.2628 -119.588 35.1882 2.63314 TIMING: 330840 CPU: 1051.13, 0.00309804/step Wall: 1051.13, 0.00309804/step, 0.145573 hours remaining, 236.949219 MB of memory in use. ENERGY: 330840 4017.2943 20630.7287 14741.9333 248.5549 -203022.5793 3163.7564 112.9971 0.0000 52032.0820 -108075.2326 299.0291 -160107.3146 -107721.1789 300.1948 -119.8901 -90.9086 768067.3660 -38.3012 -37.2566 PRESSURE: 330880 -287.128 -16.0703 11.6323 19.2635 -115.952 119.063 37.0117 121.733 -484.987 GPRESSURE: 330880 -333.549 20.4264 11.3795 -38.1368 -50.8348 121.007 -66.5581 90.9478 -426.006 PRESSAVG: 330880 2.8957 7.53767 -79.7191 47.6346 30.1188 25.9622 -87.9097 47.4193 -6.90553 GPRESSAVG: 330880 -3.78008 16.2512 -71.7351 46.4405 33.2485 20.6566 -93.4268 51.0891 -4.92063 TIMING: 330880 CPU: 1051.25, 0.0031042/step Wall: 1051.25, 0.0031042/step, 0.145829 hours remaining, 236.949219 MB of memory in use. ENERGY: 330880 4102.3027 20750.5299 14742.1354 242.1841 -202864.9896 2868.4427 115.3915 0.0000 51980.0366 -108063.9668 298.7300 -160044.0033 -107706.6805 299.8478 -296.0224 -270.1299 768010.0407 8.7030 8.1826 PRESSURE: 330920 5.07007 -118.442 -26.2618 -76.3179 -159.803 39.5461 -17.1166 -19.4882 596.407 GPRESSURE: 330920 147.396 -121.08 -7.83094 47.2666 -180.633 99.0663 93.2679 4.14306 557.516 PRESSAVG: 330920 1.88425 15.3201 -134.773 45.307 8.19345 45.3544 -120.64 17.1837 49.6061 GPRESSAVG: 330920 6.31565 9.97803 -140.388 54.3491 5.85028 52.2431 -103.579 7.93299 50.9123 TIMING: 330920 CPU: 1051.38, 0.00308854/step Wall: 1051.38, 0.00308855/step, 0.145059 hours remaining, 236.949219 MB of memory in use. ENERGY: 330920 4012.9324 20604.3156 14629.3799 268.7487 -203305.2328 3281.7471 108.6774 0.0000 52517.6196 -107881.8121 301.8195 -160399.4317 -107512.8596 299.8865 147.2246 174.7600 765541.4861 19.8946 21.0261 PRESSURE: 330960 321.184 -9.14169 77.4053 38.7835 -105.437 -45.8195 113.434 -131.857 -24.6875 GPRESSURE: 330960 236.421 53.696 113.489 200.317 -16.0101 -78.2137 278.371 -157.987 67.202 PRESSAVG: 330960 64.7311 -83.4645 -12.7485 -33.0857 40.5188 -10.7039 9.09062 -81.4125 47.7494 GPRESSAVG: 330960 65.7211 -89.136 -12.0819 -31.4863 41.4556 -5.51372 -3.23363 -78.3981 44.1515 TIMING: 330960 CPU: 1051.5, 0.00311365/step Wall: 1051.5, 0.00311365/step, 0.146203 hours remaining, 236.949219 MB of memory in use. ENERGY: 330960 4018.6670 20627.9307 14761.1942 246.2252 -202925.0800 3100.1682 118.4067 0.0000 52177.7698 -107874.7182 299.8664 -160052.4880 -107506.8711 300.5416 63.6864 95.8709 765807.8730 50.9998 50.4427 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 331000 WRITING COORDINATES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 331000 -193.645 76.8626 -51.3891 108.025 -227.072 -12.3728 -24.2562 -101.503 194.484 GPRESSURE: 331000 -86.8086 -19.8312 -81.0709 87.7208 -183.442 12.2783 -86.2433 -217.454 126.92 PRESSAVG: 331000 5.74817 -36.0921 -58.5989 0.0218198 -75.0664 23.4426 -18.3955 -60.7008 35.4768 GPRESSAVG: 331000 8.92263 -30.7297 -59.3452 -6.20019 -76.9516 20.2831 -21.8381 -55.9038 35.1466 TIMING: 331000 CPU: 1051.68, 0.00448426/step Wall: 1051.68, 0.00448426/step, 0.210511 hours remaining, 236.949219 MB of memory in use. ENERGY: 331000 4018.8058 20484.7218 14777.1313 270.4409 -202808.7690 2963.8829 136.5248 0.0000 52358.1315 -107799.1301 300.9029 -160157.2616 -107440.2879 299.8583 -75.4111 -47.7770 765600.1592 -11.2805 -10.9608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 331000 PRESSURE: 331040 173.409 86.5781 231.448 114.607 -174.917 286.77 189.984 174.514 -188.872 GPRESSURE: 331040 94.6272 96.5833 234.52 195.918 -100.143 208.981 166.746 130.569 -120.568 PRESSAVG: 331040 65.9735 44.3516 -37.4867 73.5837 -17.8452 155.484 -39.5194 62.6146 -47.1279 GPRESSAVG: 331040 62.904 55.7988 -41.4858 64.2678 -15.2071 151.992 -31.9469 63.5325 -48.6887 TIMING: 331040 CPU: 1051.83, 0.00368429/step Wall: 1051.83, 0.00368429/step, 0.172916 hours remaining, 236.949219 MB of memory in use. ENERGY: 331040 3962.8018 20708.4418 14695.5894 232.8610 -203561.1777 3321.4858 126.4488 0.0000 52721.0358 -107792.5133 302.9885 -160513.5491 -107423.0574 301.0659 -63.4601 -42.0281 764916.4217 0.3335 -0.3306 PRESSURE: 331080 94.0269 -21.2689 -101.308 -14.9322 -13.4097 -96.3475 -167.811 -194.094 226.508 GPRESSURE: 331080 212.763 -53.5065 -78.586 -57.5732 4.28252 -82.0203 -54.2356 -81.3108 163.723 PRESSAVG: 331080 -36.9107 -10.1846 44.6263 5.53858 -30.1727 87.8135 -16.7521 -31.3372 51.8182 GPRESSAVG: 331080 -43.0576 -14.5495 53.7749 13.0977 -28.458 85.0903 -15.0227 -34.7223 56.6298 TIMING: 331080 CPU: 1051.95, 0.00310493/step Wall: 1051.95, 0.00310493/step, 0.14569 hours remaining, 236.949219 MB of memory in use. ENERGY: 331080 4008.6248 20669.3777 14731.2142 231.6640 -203020.2357 3068.4747 122.9734 0.0000 52348.1051 -107839.8019 300.8453 -160187.9069 -107472.7035 301.2856 102.3751 126.9228 766228.7982 -5.0884 -4.9619 PRESSURE: 331120 293.561 -64.1237 87.2705 -28.1388 -141.649 310.79 -1.32469 303.02 218.466 GPRESSURE: 331120 311.866 -66.5366 72.6149 -22.1102 -117.965 293.336 5.63147 287.494 255.83 PRESSAVG: 331120 111.705 74.0976 48.4679 98.5913 -160.241 60.0349 -27.4267 10.4334 0.246998 GPRESSAVG: 331120 117.592 72.3346 46.7662 97.0364 -160.232 65.4837 -40.0568 8.4123 -3.83379 TIMING: 331120 CPU: 1052.08, 0.00313192/step Wall: 1052.08, 0.00313192/step, 0.146922 hours remaining, 236.949219 MB of memory in use. ENERGY: 331120 4025.5177 20752.4639 14668.6497 235.7612 -203192.6814 3097.3379 103.7202 0.0000 52401.2165 -107908.0143 301.1505 -160309.2308 -107550.3441 300.9359 123.4595 149.9103 764672.5668 -16.0964 -15.4911 PRESSURE: 331160 -219.164 38.05 -44.0144 63.5888 -103.565 -331.851 -10.7363 -326.695 573.619 GPRESSURE: 331160 -154.793 18.7056 2.39627 68.8532 -58.123 -276.348 59.961 -258.813 546.838 PRESSAVG: 331160 40.424 -39.4727 62.5803 -10.7406 -61.7916 25.3238 28.8128 30.0928 -17.2247 GPRESSAVG: 331160 39.1918 -40.5913 56.219 -10.9421 -61.2512 25.5627 41.4767 48.9903 -18.0241 TIMING: 331160 CPU: 1052.2, 0.00308717/step Wall: 1052.2, 0.00308717/step, 0.144788 hours remaining, 236.949219 MB of memory in use. ENERGY: 331160 4011.0446 20700.1384 14773.6241 238.5008 -203132.2818 2993.2000 108.4016 0.0000 52318.9458 -107988.4266 300.6777 -160307.3724 -107619.0879 300.9930 83.6299 111.3073 764107.8370 -12.8641 -13.3612 PRESSURE: 331200 58.3221 2.77686 -51.1015 72.1132 -106.849 -68.883 57.8545 -24.1156 -54.6188 GPRESSURE: 331200 88.2998 -72.235 -102.259 -33.3074 -36.3525 -13.4425 133.735 -199.45 -82.3128 PRESSAVG: 331200 -5.31587 -65.1497 -100.16 -8.17306 58.9535 21.4403 -17.6358 42.9205 84.8217 GPRESSAVG: 331200 -2.41807 -78.7052 -100.823 -1.0894 56.2344 13.8453 -19.5311 27.3889 84.7482 TIMING: 331200 CPU: 1052.32, 0.00308419/step Wall: 1052.32, 0.00308419/step, 0.144614 hours remaining, 236.949219 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: 331200 3976.2391 20608.9243 14682.8571 245.5713 -202655.8840 2861.9510 119.8156 0.0000 52255.2065 -107905.3191 300.3114 -160160.5255 -107539.5389 300.5569 -34.3819 -10.1219 764903.2096 46.1531 46.1882 PRESSURE: 331240 272.789 -102.309 -310.17 -88.9305 -256.757 -164.779 -217.655 -131.232 226.425 GPRESSURE: 331240 290.951 -49.1697 -277.718 -88.3773 -229.149 -96.3208 -73.1747 -103.672 247.752 PRESSAVG: 331240 0.065126 63.0234 -202.085 110.017 26.6148 -119.957 -98.8218 -69.319 -45.7221 GPRESSAVG: 331240 -2.64645 62.3538 -189.129 108.782 29.8906 -105.648 -108.604 -66.3292 -46.9249 TIMING: 331240 CPU: 1052.45, 0.00308473/step Wall: 1052.45, 0.00308473/step, 0.144605 hours remaining, 236.949219 MB of memory in use. ENERGY: 331240 3911.2820 20670.5593 14672.5057 249.5769 -202750.3961 2894.2141 124.8961 0.0000 52291.0952 -107936.2666 300.5176 -160227.3618 -107564.2508 300.3785 80.8187 103.1850 764605.7304 -6.3474 -6.5602 PRESSURE: 331280 -110.93 -277.702 56.0061 -295.584 -77.9593 89.4055 100.842 30.7342 -0.561355 GPRESSURE: 331280 -148.367 -220.529 106.209 -186.51 -47.2758 92.4742 150.946 -17.0725 82.7748 PRESSAVG: 331280 16.3885 -38.0307 -49.1664 -55.0035 -117.201 -26.2251 21.9677 -31.3474 37.9723 GPRESSAVG: 331280 15.3248 -25.0553 -60.1384 -54.4682 -119.269 -47.8265 30.69 -28.2535 41.9036 TIMING: 331280 CPU: 1052.57, 0.00308867/step Wall: 1052.57, 0.00308868/step, 0.144756 hours remaining, 236.949219 MB of memory in use. ENERGY: 331280 3982.9456 20700.6898 14746.2874 257.9209 -203084.0496 3086.4548 126.0275 0.0000 52135.5428 -108048.1809 299.6237 -160183.7237 -107672.8455 300.1846 -63.1501 -37.6228 765040.7043 -20.9466 -20.6801 PRESSURE: 331320 562.136 202.985 -232.51 211.303 -296.981 290.076 -211.715 246.928 -197.588 GPRESSURE: 331320 521.347 214.996 -227.018 210.892 -176.414 400.352 -54.9491 211.807 -201.844 PRESSAVG: 331320 81.9074 74.4432 -12.4814 72.5146 -58.2083 121.319 15.4691 66.2477 -4.1296 GPRESSAVG: 331320 79.8451 66.2842 -12.6495 70.3791 -58.1255 127.251 9.2349 65.3426 -2.28892 TIMING: 331320 CPU: 1052.69, 0.00308219/step Wall: 1052.69, 0.00308219/step, 0.144418 hours remaining, 236.949219 MB of memory in use. ENERGY: 331320 3974.3814 20501.0870 14734.1115 260.5446 -203382.0577 3275.3582 118.8503 0.0000 52472.4239 -108045.3007 301.5597 -160517.7246 -107679.9218 300.4046 22.5221 47.6964 764666.4207 6.5231 6.4769 PRESSURE: 331360 319.357 160.545 -73.3529 168.198 285.885 198.546 -17.612 134.402 -122.496 GPRESSURE: 331360 320.264 164.326 -57.5404 189.509 238.867 192.079 101.219 -105.209 26.2894 PRESSAVG: 331360 63.5737 -8.33205 -51.2435 6.264 -36.9211 223.744 -22.8672 156.604 -90.6289 GPRESSAVG: 331360 69.481 5.57379 -52.7603 3.05066 -42.9407 220.596 -28.3503 149.257 -89.8676 TIMING: 331360 CPU: 1052.82, 0.0030967/step Wall: 1052.82, 0.00309671/step, 0.145063 hours remaining, 236.949219 MB of memory in use. ENERGY: 331360 4049.9286 20586.9523 14707.9200 249.4657 -203091.7352 3235.0831 128.5667 0.0000 52076.3063 -108057.5125 299.2832 -160133.8188 -107696.2239 300.7183 160.9150 195.1400 764553.4080 -21.3254 -21.1091 PRESSURE: 331400 235.225 -188.9 -310.612 -159.629 111.874 65.6797 -206.68 31.5961 -142.431 GPRESSURE: 331400 272.035 -145.427 -312.285 -172.805 153.987 41.9902 -281.928 -27.9224 -137.718 PRESSAVG: 331400 -64.0327 53.5997 -76.135 65.3488 -92.4124 90.8646 5.55267 35.9889 46.3551 GPRESSAVG: 331400 -71.9386 42.8867 -70.4941 75.154 -84.1368 101.992 9.00093 41.1964 44.1437 TIMING: 331400 CPU: 1052.94, 0.00308458/step Wall: 1052.94, 0.00308458/step, 0.144461 hours remaining, 236.949219 MB of memory in use. ENERGY: 331400 3954.2580 20618.7767 14732.8430 259.9968 -203030.7139 3138.3715 125.8993 0.0000 52032.2445 -108168.3241 299.0300 -160200.5687 -107814.2681 299.3459 68.2227 96.1013 765204.2226 -36.6967 -37.3106 PRESSURE: 331440 83.1585 3.51095 -244.65 61.5537 -50.323 -86.005 -120.624 -98.2737 -167.3 GPRESSURE: 331440 90.8751 49.7285 -271.028 222.372 7.75064 -145.303 -77.3531 -95.8255 -144.094 PRESSAVG: 331440 70.7759 67.0332 -106.084 114.65 -21.6796 -19.6152 19.5087 -41.0906 3.7074 GPRESSAVG: 331440 75.4449 63.5104 -106.883 107.597 -27.8701 -18.4721 15.6714 -37.4462 6.72517 TIMING: 331440 CPU: 1053.07, 0.00308603/step Wall: 1053.07, 0.00308603/step, 0.144495 hours remaining, 236.949219 MB of memory in use. ENERGY: 331440 4049.1708 20670.8910 14726.7406 257.7538 -202825.0832 2914.0723 114.9591 0.0000 51914.1773 -108177.3182 298.3515 -160091.4956 -107820.8037 299.4195 -44.8216 -15.1562 765129.3090 17.6012 18.1000 PRESSURE: 331480 114.878 -0.69153 -200.159 101.872 48.0094 -82.7833 -115.83 -81.1933 -125.663 GPRESSURE: 331480 185.652 -108.744 -217.884 101.906 36.2933 42.3241 -34.3799 -146.022 -117.732 PRESSAVG: 331480 127.834 -34.6778 -187.122 49.9716 -202.814 -73.8861 -80.9537 -73.0221 47.1284 GPRESSAVG: 331480 121.4 -23.8002 -193.078 50.9231 -194.064 -72.6198 -74.9028 -83.7456 42.651 TIMING: 331480 CPU: 1053.19, 0.00310709/step Wall: 1053.19, 0.00310709/step, 0.145446 hours remaining, 236.949219 MB of memory in use. ENERGY: 331480 3890.9781 20545.3926 14714.9005 238.5819 -203187.6902 3235.0665 117.9579 0.0000 52195.0228 -108249.7898 299.9655 -160444.8126 -107890.0815 299.8271 12.4081 34.7375 763882.2129 -9.2838 -10.0043 PRESSURE: 331520 72.9786 -125.093 116.399 -25.4726 97.768 54.6954 151.063 57.1196 -12.4618 GPRESSURE: 331520 186.781 -101.341 111.717 -42.3391 73.1198 106.179 231.276 -25.0855 -18.6389 PRESSAVG: 331520 34.72 -13.3734 -16.2965 89.5217 -41.5613 -12.4868 35.7547 -28.0472 -18.121 GPRESSAVG: 331520 46.4463 -13.6328 -13.6694 83.3093 -56.1888 -21.3295 38.8411 -25.9062 -14.6773 TIMING: 331520 CPU: 1053.31, 0.00310588/step Wall: 1053.31, 0.00310588/step, 0.145355 hours remaining, 236.949219 MB of memory in use. ENERGY: 331520 3979.9284 20793.0746 14693.3842 237.0901 -203751.5352 3466.3017 125.9471 0.0000 52146.4040 -108309.4052 299.6861 -160455.8091 -107948.1278 299.9450 52.7616 80.4206 763045.3467 -8.3208 -8.1399 PRESSURE: 331560 -34.0238 -123.133 -46.8666 -77.0147 -51.9869 -262.838 -48.9006 -187.896 584.477 GPRESSURE: 331560 -41.7587 -78.3149 -69.2628 -42.9336 66.081 -286.716 -44.4005 -224.102 539.518 PRESSAVG: 331560 -10.4916 -182.893 12.6978 -98.156 29.8075 -117.973 30.7998 -73.8462 47.0039 GPRESSAVG: 331560 -20.1599 -183.351 9.10656 -82.2478 40.119 -117.03 35.9754 -70.5336 46.7055 TIMING: 331560 CPU: 1053.44, 0.00309587/step Wall: 1053.44, 0.00309587/step, 0.144852 hours remaining, 236.949219 MB of memory in use. ENERGY: 331560 4044.5316 20662.8873 14712.5713 254.2264 -203085.0190 3011.0108 131.0136 0.0000 51928.5302 -108340.2478 298.4340 -160268.7780 -107974.9476 299.3027 166.1554 187.9467 764147.7031 22.1066 22.2215 PRESSURE: 331600 56.1458 334.937 -160.005 302.573 333.745 89.5122 -162.105 159.383 301.899 GPRESSURE: 331600 162.277 247.24 -126.044 255.576 332.146 90.9013 -237.521 131.769 276.479 PRESSAVG: 331600 30.3403 -11.706 -54.5767 -6.45668 18.6081 -183.885 -64.1113 -106.318 37.483 GPRESSAVG: 331600 35.3373 -18.8858 -39.0941 -26.635 15.2672 -174.614 -74.6694 -104.954 37.2677 TIMING: 331600 CPU: 1053.56, 0.00310025/step Wall: 1053.56, 0.00310026/step, 0.145023 hours remaining, 236.949219 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: 331600 3978.6696 20590.5859 14667.1627 238.2910 -202976.6816 2910.2121 122.7454 0.0000 52209.4039 -108259.6110 300.0482 -160469.0149 -107901.7166 299.2007 230.5967 256.9674 763108.0677 28.8105 29.2907 PRESSURE: 331640 112.447 142.1 16.1432 53.7718 -135.321 25.1062 28.2563 76.3729 201.071 GPRESSURE: 331640 127.074 177.767 -66.9242 122.684 -38.3053 33.9391 98.8407 -64.9819 174.309 PRESSAVG: 331640 85.6399 119.497 -7.9234 61.5809 12.8845 19.6246 -1.13397 82.7453 -25.9235 GPRESSAVG: 331640 84.1706 128.153 -23.8779 71.422 21.1432 21.8426 8.28509 75.4142 -34.0826 TIMING: 331640 CPU: 1053.69, 0.00311801/step Wall: 1053.69, 0.00311801/step, 0.145819 hours remaining, 236.949219 MB of memory in use. ENERGY: 331640 3992.2352 20763.1529 14651.8098 234.4151 -203124.7259 3031.2876 114.0480 0.0000 52009.6065 -108328.1710 298.8999 -160337.7774 -107974.7881 300.3977 59.3988 87.6925 762567.0741 24.2003 23.7437 PRESSURE: 331680 82.795 158.196 -123.525 48.6625 -22.9266 5.02379 -119.893 -40.5199 -198.296 GPRESSURE: 331680 70.3992 80.5592 -29.5457 33.0155 13.2618 -29.9757 -4.13871 -8.1245 -134.084 PRESSAVG: 331680 12.0217 71.9158 -29.5377 -31.7546 70.233 -36.3214 -18.4062 -24.9114 -42.2519 GPRESSAVG: 331680 7.44388 64.6142 -23.2267 -36.1596 64.7608 -48.1982 -23.506 -11.65 -32.6769 TIMING: 331680 CPU: 1053.81, 0.00310492/step Wall: 1053.81, 0.00310492/step, 0.145172 hours remaining, 236.949219 MB of memory in use. ENERGY: 331680 4000.0412 20445.8991 14698.8060 216.0479 -203053.7952 3156.3575 108.7342 0.0000 52219.0098 -108208.8994 300.1034 -160427.9092 -107839.8272 299.7516 -46.1426 -16.8078 762688.4681 13.3343 13.1759 PRESSURE: 331720 -103.467 113.726 37.863 49.5035 53.1663 -173.275 0.655561 -265.436 244.898 GPRESSURE: 331720 -73.1088 93.137 29.4511 60.1534 84.9467 -167.73 -64.6295 -220.737 252.611 PRESSAVG: 331720 18.2766 221.311 -119.894 128.894 -72.5644 88.0253 -144.745 7.99754 28.6387 GPRESSAVG: 331720 23.8142 233.01 -116.055 130.066 -72.9086 87.3663 -155.621 9.67491 24.012 TIMING: 331720 CPU: 1053.93, 0.00308419/step Wall: 1053.93, 0.00308419/step, 0.144169 hours remaining, 236.949219 MB of memory in use. ENERGY: 331720 4083.2981 20571.0671 14709.3642 234.1613 -203065.0416 2943.1715 127.8367 0.0000 52093.4681 -108302.6747 299.3819 -160396.1428 -107947.8106 300.0487 64.8659 88.1496 763347.8395 -8.5497 -8.3608 PRESSURE: 331760 98.5076 270.112 -28.3843 239.255 373.328 39.3487 -28.7034 16.3579 -124.668 GPRESSURE: 331760 108.703 172.461 19.3693 183.466 401.669 87.087 -9.76912 -182.126 -85.0566 PRESSAVG: 331760 -112.569 141.712 -31.4002 97.0879 66.6517 -90.7838 -52.8706 -146.23 -61.5668 GPRESSAVG: 331760 -117.183 124.611 -38.7545 94.3633 70.4409 -81.116 -38.1094 -163.577 -60.6218 TIMING: 331760 CPU: 1054.06, 0.00309963/step Wall: 1054.06, 0.00309963/step, 0.144856 hours remaining, 236.949219 MB of memory in use. ENERGY: 331760 3981.1161 20430.0281 14759.4402 234.6932 -203218.7876 3107.0513 113.4056 0.0000 52196.0774 -108396.9757 299.9716 -160593.0530 -108032.8257 299.4081 115.7223 141.7718 762436.9783 -35.8280 -35.7880 PRESSURE: 331800 -42.9071 93.2385 169.537 62.0477 117.398 57.1283 175.929 68.7997 -126.318 GPRESSURE: 331800 -43.1141 116.235 136.568 104.379 217.026 66.4502 119.985 89.258 -167.857 PRESSAVG: 331800 67.1823 46.7723 3.15577 12.0181 -88.9213 -3.19286 15.8642 -4.91895 43.9949 GPRESSAVG: 331800 71.2383 58.706 11.2489 13.6551 -91.4804 -5.73017 -0.0538717 -1.36275 44.0971 TIMING: 331800 CPU: 1054.18, 0.00308961/step Wall: 1054.18, 0.00308961/step, 0.144354 hours remaining, 236.949219 MB of memory in use. ENERGY: 331800 4035.0609 20510.5881 14758.2789 240.3368 -203047.5002 3062.3551 92.7708 0.0000 51975.6246 -108372.4850 298.7046 -160348.1095 -108009.8454 299.5901 -17.2755 2.0182 763142.5891 7.4186 7.9517 PRESSURE: 331840 -154.33 44.271 -75.3772 27.4977 -194.921 145.817 -76.4791 202.707 -33.3646 GPRESSURE: 331840 -233.277 20.4541 -122.267 68.3031 -137.338 -33.8164 17.3774 171.542 57.1315 PRESSAVG: 331840 9.32639 26.5923 -14.0223 5.46191 74.2785 -89.9889 -16.0957 -57.2062 -39.2585 GPRESSAVG: 331840 7.5039 24.3535 -19.3083 8.60578 73.2232 -97.2117 -6.47288 -51.476 -38.7833 TIMING: 331840 CPU: 1054.31, 0.00310023/step Wall: 1054.31, 0.00310022/step, 0.144815 hours remaining, 236.949219 MB of memory in use. ENERGY: 331840 4056.7699 20604.9659 14722.1266 242.8436 -203254.0596 3049.8316 107.8436 0.0000 52094.5898 -108375.0885 299.3883 -160469.6782 -108026.1637 299.5481 -127.5385 -104.4945 763393.9361 14.7821 13.9813 PRESSURE: 331880 -165.865 -78.5491 42.9456 -78.2225 -368.342 35.0882 29.3314 102.421 -508.86 GPRESSURE: 331880 -136.861 21.1932 53.5283 -232.407 -367.495 48.0836 3.99154 214.212 -454.18 PRESSAVG: 331880 133.777 1.35538 66.4453 -4.259 -32.1252 68.7699 60.5976 136.134 17.6313 GPRESSAVG: 331880 131.38 1.90471 71.9776 -5.45238 -32.4023 59.4958 50.4074 136.335 22.6413 TIMING: 331880 CPU: 1054.43, 0.00309812/step Wall: 1054.43, 0.00309812/step, 0.144682 hours remaining, 236.949219 MB of memory in use. ENERGY: 331880 3993.2337 20636.7167 14790.8410 245.9759 -202696.2867 2469.6658 112.4874 0.0000 51997.5023 -108449.8639 298.8304 -160447.3663 -108083.3145 299.6997 -347.6887 -319.5120 763990.9076 39.7610 40.5396 PRESSURE: 331920 -86.4973 -5.5945 11.4112 -1.98089 175.315 -53.7767 25.8389 -12.1001 -217.44 GPRESSURE: 331920 -40.7982 9.63546 52.7797 -2.49813 159.808 -51.0656 -26.4075 -79.5345 -156.863 PRESSAVG: 331920 38.0081 -54.9027 35.374 -54.3731 -80.2739 -106.748 31.0282 -45.0183 -13.8112 GPRESSAVG: 331920 40.1316 -52.1373 24.0979 -58.5624 -80.8996 -88.9249 46.2343 -42.7806 -18.3197 TIMING: 331920 CPU: 1054.55, 0.0030926/step Wall: 1054.55, 0.0030926/step, 0.14439 hours remaining, 236.949219 MB of memory in use. ENERGY: 331920 4067.4199 20581.2128 14718.3683 235.7076 -203223.1661 2958.2306 107.3527 0.0000 52050.3740 -108504.5003 299.1342 -160554.8742 -108145.1663 299.6420 -42.8741 -12.6174 761598.0586 -18.6923 -19.6959 PRESSURE: 331960 147.439 148.824 151.541 156.768 -242.078 -72.0248 181.187 -63.9495 304.816 GPRESSURE: 331960 163.312 169.799 124.359 205.143 -201.678 -41.5082 161.35 -137.269 318.188 PRESSAVG: 331960 15.437 37.4978 -46.8334 40.5665 66.7583 85.0098 -28.4934 115.302 17.8263 GPRESSAVG: 331960 11.5678 37.2544 -38.7932 44.5666 68.0304 78.6669 -36.2842 105.572 22.5635 TIMING: 331960 CPU: 1054.68, 0.00312147/step Wall: 1054.68, 0.00312147/step, 0.145703 hours remaining, 236.949219 MB of memory in use. ENERGY: 331960 3955.8150 20347.2427 14710.9054 235.5802 -203205.6718 2989.6766 110.4478 0.0000 52421.1723 -108434.8318 301.2652 -160856.0042 -108070.9930 299.5814 70.0592 93.2740 762493.0661 33.3406 34.0539 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: 332000 6.97227 144.188 -100.82 191.619 -352.847 77.7 -73.7312 66.189 -41.8214 GPRESSURE: 332000 92.0501 48.8366 -44.5912 173.726 -349.299 75.8614 -48.814 99.8726 -56.189 PRESSAVG: 332000 83.9049 51.7482 -42.5479 77.8582 -24.613 -69.5974 -11.121 -61.8408 -8.93618 GPRESSAVG: 332000 88.5699 45.9734 -49.945 79.0133 -23.5749 -66.8984 -7.12878 -53.8762 -17.125 TIMING: 332000 CPU: 1054.88, 0.00501098/step Wall: 1054.88, 0.00501098/step, 0.233846 hours remaining, 236.949219 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: 332000 3957.2982 20515.9563 14744.7759 230.2231 -203261.2269 3029.1859 120.8204 0.0000 52165.6411 -108497.3260 299.7967 -160662.9671 -108131.7202 300.0975 -129.2322 -104.4794 763470.3245 16.7853 15.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 332000 PRESSURE: 332040 -7.38114 128.643 220.37 182.498 -331.79 188.269 173.796 176.404 -296.843 GPRESSURE: 332040 -42.0628 44.9638 283.588 93.2161 -288.499 174.929 19.1784 96.6607 -209.776 PRESSAVG: 332040 28.2826 -73.8983 -24.8997 -16.5922 29.2524 -20.5545 -46.7242 -34.7707 -44.5653 GPRESSAVG: 332040 23.6651 -75.9403 -22.7822 -21.3814 30.1327 -23.6167 -45.4971 -27.1717 -40.0194 TIMING: 332040 CPU: 1055, 0.00313956/step Wall: 1055, 0.00313957/step, 0.146478 hours remaining, 236.949219 MB of memory in use. ENERGY: 332040 3964.7623 20491.2043 14707.3971 257.9283 -203389.6589 3068.0996 121.7576 0.0000 52182.5313 -108595.9784 299.8937 -160778.5097 -108226.3057 299.2652 -212.0048 -180.1123 763894.7514 4.3232 4.5928 PRESSURE: 332080 30.3976 19.3601 181.305 48.8885 345.052 -46.5615 110.477 -69.0043 235.64 GPRESSURE: 332080 66.1344 114.11 135.706 97.7394 361.377 -96.1712 12.3148 -66.7597 249.866 PRESSAVG: 332080 43.3389 56.1151 52.5186 110.226 -50.4289 32.2726 -8.88752 18.5668 -17.5303 GPRESSAVG: 332080 48.3217 62.3919 50.9872 118.544 -47.6722 32.1773 -9.80921 7.3597 -24.3715 TIMING: 332080 CPU: 1055.13, 0.00311173/step Wall: 1055.13, 0.00311173/step, 0.145145 hours remaining, 236.949219 MB of memory in use. ENERGY: 332080 4021.9088 20639.7231 14667.4728 252.9655 -203584.6222 3397.3711 106.2039 0.0000 51867.0333 -108631.9439 298.0806 -160498.9771 -108281.8877 299.2944 203.6964 225.7926 764331.5386 -8.2067 -7.9073 PRESSURE: 332120 361.242 194.828 -43.106 162.075 -109.797 140.64 -114.884 94.6629 344.841 GPRESSURE: 332120 430.265 41.2506 37.2749 174.869 -92.614 93.6849 -150.825 96.7265 349.79 PRESSAVG: 332120 145.115 65.2692 152.475 55.486 -96.0862 52.2269 76.2497 20.8816 71.2541 GPRESSAVG: 332120 139.959 52.3404 161.24 53.019 -95.3391 55.7733 78.3222 14.5408 77.2368 TIMING: 332120 CPU: 1055.25, 0.00311093/step Wall: 1055.25, 0.00311093/step, 0.145073 hours remaining, 236.949219 MB of memory in use. ENERGY: 332120 3925.6581 20596.4639 14676.2382 226.0246 -203874.8469 3369.3835 114.4928 0.0000 52178.5154 -108788.0703 299.8706 -160966.5856 -108424.7761 298.8683 198.7621 229.1470 763739.8024 40.0942 40.6188 PRESSURE: 332160 -153.542 141.728 22.0244 107.478 -26.1708 -82.1933 43.7585 -114.754 458.02 GPRESSURE: 332160 -12.4989 191.131 -17.0604 82.1605 -72.0297 -38.2866 126.812 -38.118 432.792 PRESSAVG: 332160 -66.8503 65.2611 50.2364 27.7766 47.896 48.347 23.5614 5.50902 -8.86961 GPRESSAVG: 332160 -54.1737 74.6949 50.2487 24.8485 44.3433 48.5802 12.7632 6.23215 -16.7704 TIMING: 332160 CPU: 1055.38, 0.00311182/step Wall: 1055.38, 0.00311183/step, 0.14508 hours remaining, 236.949219 MB of memory in use. ENERGY: 332160 3980.6358 20382.2270 14694.6264 268.8833 -203572.3147 3361.3782 109.3984 0.0000 51846.7760 -108928.3897 297.9641 -160775.1656 -108556.6367 299.1621 92.7689 116.0879 764569.5215 -9.2746 -8.8669 PRESSURE: 332200 442.807 99.4863 55.3775 83.8574 193.59 -253.338 75.1779 -236.838 274.906 GPRESSURE: 332200 378.664 65.3057 80.1545 -14.8505 316.611 -255.625 -13.6105 -123.737 311.83 PRESSAVG: 332200 -78.8303 18.85 -77.0328 -6.54554 -8.07855 -93.7256 -46.257 -109.516 79.8306 GPRESSAVG: 332200 -83.5363 17.7674 -76.3726 -7.30362 -8.21106 -87.6705 -34.7575 -103.337 84.1736 TIMING: 332200 CPU: 1055.5, 0.00311164/step Wall: 1055.5, 0.00311164/step, 0.145037 hours remaining, 236.949219 MB of memory in use. ENERGY: 332200 4072.9178 20394.2452 14611.3934 237.3267 -203296.9829 3245.4278 109.5724 0.0000 51824.3062 -108801.7934 297.8350 -160626.0995 -108443.5187 298.4505 303.7675 335.7020 764459.3153 -2.3594 -2.5246 PRESSURE: 332240 302.929 -208.143 76.2896 -182.304 182.547 51.0699 67.2978 63.5092 -71.8419 GPRESSURE: 332240 313.695 -195.156 -30.061 -90.403 139.412 -5.19866 170.491 33.8102 23.359 PRESSAVG: 332240 35.6927 -13.7615 117.469 -19.4008 86.0591 -32.4731 126.312 -0.156758 -44.7189 GPRESSAVG: 332240 28.5937 -22.4654 112.461 -14.1226 87.9238 -35.6428 125.13 -9.9975 -40.0267 TIMING: 332240 CPU: 1055.63, 0.00312019/step Wall: 1055.63, 0.00312019/step, 0.145401 hours remaining, 236.949219 MB of memory in use. ENERGY: 332240 3935.3721 20458.8338 14635.3492 236.4479 -203420.1936 3319.5443 112.9912 0.0000 51942.2651 -108779.3900 298.5129 -160721.6551 -108413.4895 298.0889 137.8781 158.8220 763783.2531 25.6776 25.4969 PRESSURE: 332280 -404.678 -149.036 57.3799 -108.467 -587.319 23.6774 5.58687 18.2579 -117.963 GPRESSURE: 332280 -438.643 -189.735 163.794 -16.8435 -516.015 103.889 -166.553 -66.8413 -84.6017 PRESSAVG: 332280 20.635 -53.2083 49.1989 -14.5756 -13.4392 30.8505 9.47648 30.794 -7.1544 GPRESSAVG: 332280 26.0742 -37.2235 56.6576 -23.9809 -19.5314 25.8759 2.51719 44.9124 -5.51679 TIMING: 332280 CPU: 1055.75, 0.00307545/step Wall: 1055.75, 0.00307545/step, 0.143282 hours remaining, 236.949219 MB of memory in use. ENERGY: 332280 3953.7642 20422.9269 14670.4822 239.3816 -202977.2712 2846.2372 120.0805 0.0000 52025.1453 -108699.2533 298.9892 -160724.3986 -108324.2039 298.9535 -369.9868 -346.4201 765641.3872 0.0138 0.3420 LDB: ============= START OF LOAD BALANCING ============== 1068.95 LDB: ============== END OF LOAD BALANCING =============== 1068.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1068.95 PRESSURE: 332320 89.4848 169.154 3.49359 172.673 -109.376 17.6419 -8.2511 -46.6263 -17.5721 GPRESSURE: 332320 154.55 190.94 13.2708 117.469 -90.7162 29.9647 -39.477 66.7168 -47.5204 PRESSAVG: 332320 206.057 -79.5193 69.8133 -52.9304 -139.211 81.6187 33.8374 54.1948 -11.1322 GPRESSAVG: 332320 203.852 -79.7593 60.377 -54.4463 -138.848 84.3529 43.2841 39.8123 -11.5165 TIMING: 332320 CPU: 1055.88, 0.00316201/step Wall: 1055.88, 0.00316202/step, 0.14728 hours remaining, 237.906250 MB of memory in use. ENERGY: 332320 3963.5660 20376.1309 14611.9137 249.3650 -203160.5890 3231.1164 116.1493 0.0000 51901.7025 -108710.6453 298.2798 -160612.3479 -108349.6562 298.9201 -12.4878 5.4378 764582.7417 18.5711 17.8292 PRESSURE: 332360 -406.117 -137.769 -78.2631 -156.094 -373.606 24.3724 -48.6047 -32.1666 -318.346 GPRESSURE: 332360 -360.963 -100.071 -171.192 -182.146 -316.566 -27.4282 -92.3486 -75.781 -320.305 PRESSAVG: 332360 113.46 16.2086 6.14189 6.94648 -25.9143 12.7566 13.3298 -67.5495 62.3121 GPRESSAVG: 332360 115.826 13.9974 10.9957 12.7611 -22.835 16.9539 5.38482 -64.7763 58.6841 TIMING: 332360 CPU: 1056, 0.00307723/step Wall: 1056, 0.00307722/step, 0.143296 hours remaining, 238.109375 MB of memory in use. ENERGY: 332360 3936.5737 20391.6463 14613.0747 239.7556 -203176.1101 3008.2611 121.8879 0.0000 52142.9199 -108721.9909 299.6661 -160864.9108 -108359.2105 298.9672 -366.0234 -332.6112 764512.2548 49.9525 50.5584 LDB: ============= START OF LOAD BALANCING ============== 1069.26 LDB: Largest compute 6969 load 0.029894 is 15.3% of average load 0.195868 LDB: Average compute 0.004415 is 2.3% of average load 0.195868 LDB: TIME 1069.26 LOAD: AVG 0.195868 MAX 0.216807 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.109 MB LDB: TIME 1069.26 LOAD: AVG 0.195868 MAX 0.216807 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.109 MB LDB: TIME 1069.26 LOAD: AVG 0.195868 MAX 0.216807 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.109 MB LDB: ============== END OF LOAD BALANCING =============== 1069.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1069.27 PRESSURE: 332400 -139.823 102.78 -147.653 118.011 -104.519 168.261 -119.087 112.081 82.9569 GPRESSURE: 332400 -136.007 65.1715 -67.4772 59.015 -36.2574 167.227 -84.3526 18.7232 81.8262 PRESSAVG: 332400 -128.328 68.896 -66.5091 67.0586 89.5712 46.8389 -35.8113 5.72128 45.4713 GPRESSAVG: 332400 -134.276 61.7524 -71.8589 72.5605 97.5777 38.0498 -35.0442 4.16376 41.7515 TIMING: 332400 CPU: 1056.14, 0.00338819/step Wall: 1056.14, 0.00338818/step, 0.157739 hours remaining, 238.910156 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: 332400 4011.5347 20289.8516 14660.5926 257.7104 -203213.0712 3005.3134 110.1723 0.0000 52073.8657 -108804.0303 299.2692 -160877.8961 -108430.0436 298.7773 -53.7950 -30.1462 763952.8858 2.2382 1.6845 PRESSURE: 332440 117.244 47.264 304.585 76.4614 109.538 135.481 334.524 6.09374 251.308 GPRESSURE: 332440 192.813 91.063 387.798 85.2043 79.0093 150.586 236.353 131.788 306.648 PRESSAVG: 332440 21.6692 114.677 -12.2648 133.654 34.538 71.8194 24.6801 -18.2875 -20.7891 GPRESSAVG: 332440 24.9146 115.299 -9.92052 139.802 26.1756 77.2314 30.8331 -10.1939 -13.3095 TIMING: 332440 CPU: 1056.26, 0.00311606/step Wall: 1056.26, 0.00311606/step, 0.145035 hours remaining, 238.976562 MB of memory in use. ENERGY: 332440 3979.6763 20406.6484 14743.0971 237.6402 -203400.9998 2988.6463 109.6330 0.0000 51988.6183 -108947.0402 298.7793 -160935.6584 -108589.0293 298.1295 159.3635 192.8232 763294.5873 11.8060 12.5936 PRESSURE: 332480 -155.057 227.075 -257.902 287.275 -71.1542 309.346 -259.921 154.37 381.684 GPRESSURE: 332480 -138.388 136.188 -242.928 254.129 17.7145 237.717 -129.493 211.515 344.588 PRESSAVG: 332480 -22.0278 -41.6422 4.88107 3.68023 -88.2207 166.262 17.1245 7.7858 14.2614 GPRESSAVG: 332480 -18.8079 -31.5523 5.49681 -9.81199 -91.6422 161.654 14.0395 8.63699 13.6803 TIMING: 332480 CPU: 1056.38, 0.00312888/step Wall: 1056.38, 0.00312888/step, 0.145597 hours remaining, 238.976562 MB of memory in use. ENERGY: 332480 3932.1689 20365.8743 14604.0224 246.2494 -202970.6617 2811.9011 120.0314 0.0000 51887.6596 -109002.7545 298.1991 -160890.4141 -108635.7507 297.4769 51.8242 74.6383 763326.7607 -31.9957 -32.2566 PRESSURE: 332520 199.867 -87.4859 149.192 7.63153 276.97 -89.6304 115.456 -185.897 -270.504 GPRESSURE: 332520 242.683 -24.8293 188.874 144.161 308.765 -105.339 64.6773 -174.739 -234.596 PRESSAVG: 332520 -14.3652 22.9945 11.9128 102.788 -65.0019 14.8063 -5.96366 -101.148 -35.516 GPRESSAVG: 332520 -17.4357 12.6929 5.34516 119.391 -56.9265 17.6469 -5.74174 -104.387 -39.3101 TIMING: 332520 CPU: 1056.51, 0.00310642/step Wall: 1056.51, 0.00310642/step, 0.144517 hours remaining, 238.976562 MB of memory in use. ENERGY: 332520 3926.9156 20427.9870 14656.9467 247.1119 -203367.4405 3092.4197 115.5862 0.0000 51854.0529 -109046.4207 298.0060 -160900.4735 -108690.1914 297.3461 68.7777 105.6173 762275.8630 -38.2944 -37.8908 PRESSURE: 332560 -200.213 -116.885 -171.479 -30.4665 -296.017 20.411 -223.043 -33.5783 -139.307 GPRESSURE: 332560 -290.675 -157.313 -184.827 -0.938425 -234.868 -11.8004 -247.529 -48.5072 -42.9481 PRESSAVG: 332560 88.567 -27.8363 14.955 74.7165 -5.55029 63.4891 -37.0462 -18.3337 -11.1997 GPRESSAVG: 332560 85.6927 -40.3394 23.9432 73.2797 -11.0856 60.2403 -45.9496 -21.6659 -3.8055 TIMING: 332560 CPU: 1056.63, 0.00310834/step Wall: 1056.63, 0.00310833/step, 0.144572 hours remaining, 238.976562 MB of memory in use. ENERGY: 332560 3943.8837 20489.4145 14625.9878 242.2864 -203407.9068 2938.0233 120.8957 0.0000 51906.9605 -109140.4549 298.3100 -161047.4154 -108773.3246 298.2402 -211.8458 -189.4969 763171.2400 23.9390 23.6005 PRESSURE: 332600 478.358 -155.834 23.7552 -130.056 192.559 100.919 11.1686 92.5607 56.3625 GPRESSURE: 332600 481.132 -77.4436 87.0534 -108.859 264.955 101.357 -42.4162 -9.16736 60.9701 PRESSAVG: 332600 -16.9896 -59.8407 6.82841 -7.13927 -47.5766 18.8666 -31.6686 -21.2583 60.2055 GPRESSAVG: 332600 -12.5306 -42.5118 -4.91255 -23.1019 -43.3904 18.7575 -19.7785 -20.8043 53.1884 TIMING: 332600 CPU: 1056.76, 0.00310239/step Wall: 1056.76, 0.0031024/step, 0.144261 hours remaining, 238.976562 MB of memory in use. ENERGY: 332600 3901.3509 20315.7132 14634.4137 244.1559 -203664.8747 3350.7501 119.3146 0.0000 51965.5195 -109133.6567 298.6466 -161099.1762 -108771.4883 297.4714 242.4263 269.0190 763250.6653 -1.4536 -0.9109 PRESSURE: 332640 23.2689 253.835 -184.067 189.233 -136.315 -142.47 -112.551 -88.2754 208.38 GPRESSURE: 332640 79.1257 81.8039 -73.069 176.282 -120.496 -197.748 -122.477 -105.619 201.567 PRESSAVG: 332640 0.951934 -26.0475 -93.7268 -45.0946 -5.23839 -32.8604 -69.8611 -10.6963 -4.07304 GPRESSAVG: 332640 3.6358 -29.4745 -78.5784 -40.5608 -7.47381 -36.6769 -81.6101 -8.65357 -3.34389 TIMING: 332640 CPU: 1056.88, 0.00308474/step Wall: 1056.88, 0.00308474/step, 0.143406 hours remaining, 238.976562 MB of memory in use. ENERGY: 332640 3934.6269 20460.3515 14648.0727 269.0976 -203556.4575 3079.5234 117.3614 0.0000 51879.9733 -109167.4506 298.1549 -161047.4239 -108809.9493 297.4058 31.7779 53.3988 764345.6120 -2.7865 -2.3940 PRESSURE: 332680 -37.003 -35.1649 -111.502 -124.361 47.1437 -77.3904 -29.3328 24.4716 148.337 GPRESSURE: 332680 -15.4785 14.8635 -128.279 -78.9971 119.66 -46.1684 30.9524 65.1432 135.978 PRESSAVG: 332680 62.2368 58.886 -172.381 -20.0273 -87.4577 -37.1239 -85.3481 46.1088 -47.4272 GPRESSAVG: 332680 59.2281 62.6538 -176.841 -19.4098 -85.6452 -29.5548 -76.5905 45.7709 -46.0249 TIMING: 332680 CPU: 1057.01, 0.00310108/step Wall: 1057.01, 0.00310108/step, 0.144131 hours remaining, 238.976562 MB of memory in use. ENERGY: 332680 3879.6932 20396.8725 14645.3053 235.8294 -203414.9434 2972.6214 112.5342 0.0000 52051.5284 -109120.5591 299.1408 -161172.0875 -108762.8233 297.4288 52.8260 80.0532 763889.6186 -24.2161 -24.1473 PRESSURE: 332720 -211.421 -85.1108 -189.723 -172.869 -35.4844 -10.163 -106.137 81.6831 81.3102 GPRESSURE: 332720 37.3538 -66.3735 -151.255 -206.58 -154.522 -13.7941 -36.517 180.797 31.964 PRESSAVG: 332720 26.4946 -37.6883 -150.417 -128.168 -78.4003 -114.267 -63.2719 -19.0133 20.2685 GPRESSAVG: 332720 37.8457 -40.2096 -144.204 -127.308 -85.3173 -110.309 -73.018 -19.0485 16.2279 TIMING: 332720 CPU: 1057.13, 0.00310356/step Wall: 1057.13, 0.00310356/step, 0.144212 hours remaining, 238.976562 MB of memory in use. ENERGY: 332720 4009.1777 20451.8009 14667.1323 257.2234 -203713.1189 3225.7729 115.4930 0.0000 51873.7356 -109112.7832 298.1191 -160986.5188 -108754.6140 298.0747 -55.1986 -28.4015 764019.8716 -10.5457 -10.4146 PRESSURE: 332760 12.8404 210.905 -229.293 167.41 -518.177 61.2556 -191.62 80.8607 113.909 GPRESSURE: 332760 -99.5893 340.599 -137.975 188.194 -363.917 78.9556 -291.671 -43.2446 137.835 PRESSAVG: 332760 -4.14902 58.4821 -165.023 -11.0289 67.8878 79.8202 -111.434 140.612 -20.9219 GPRESSAVG: 332760 -13.7591 71.7416 -180.972 -15.2379 74.2952 76.2248 -101.079 134.057 -19.1004 TIMING: 332760 CPU: 1057.25, 0.00309299/step Wall: 1057.25, 0.00309299/step, 0.143687 hours remaining, 238.976562 MB of memory in use. ENERGY: 332760 4000.9856 20436.6644 14609.2521 245.0790 -203341.4461 2901.6180 118.8556 0.0000 52119.7071 -108909.2843 299.5327 -161028.9914 -108548.0579 298.5550 -130.4761 -108.5571 765784.3996 14.2723 13.8119 PRESSURE: 332800 20.9546 -216.023 24.1763 -237.875 -98.4559 41.0598 77.4904 28.0071 301.046 GPRESSURE: 332800 119.303 -205.558 76.9096 -200.448 -56.4404 45.599 8.29386 43.0952 232.258 PRESSAVG: 332800 -10.1107 62.7233 -49.4746 36.0795 -147.526 -15.313 2.1688 -19.162 -28.0784 GPRESSAVG: 332800 -10.1857 43.8099 -41.5735 44.8464 -143.452 -14.4933 -4.30034 -12.8637 -30.6751 TIMING: 332800 CPU: 1057.38, 0.00309193/step Wall: 1057.38, 0.00309193/step, 0.143603 hours remaining, 238.976562 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: 332800 3913.1320 20617.5264 14546.8112 255.2485 -203244.6833 3027.0334 117.3415 0.0000 51870.9448 -108896.6455 298.1030 -160767.5903 -108526.1580 297.8252 74.5149 98.3738 765503.2883 -61.9050 -61.4376 PRESSURE: 332840 36.4348 -82.801 -285.128 -38.1179 29.5607 -40.015 -240.121 -29.5815 113.398 GPRESSURE: 332840 55.1159 -74.7875 -270.14 -12.0313 137.178 -36.2011 -166.305 -16.6187 68.7499 PRESSAVG: 332840 34.348 -66.2173 -0.584557 -55.2262 24.1398 89.6814 40.5129 88.2553 122.977 GPRESSAVG: 332840 33.7219 -69.2695 -3.24095 -47.0429 15.4528 89.507 42.6752 80.35 131.866 TIMING: 332840 CPU: 1057.5, 0.00308458/step Wall: 1057.5, 0.00308458/step, 0.143227 hours remaining, 238.976562 MB of memory in use. ENERGY: 332840 3861.5100 20448.4248 14722.7882 244.6886 -203474.6666 3283.7882 109.4642 0.0000 51918.8491 -108885.1534 298.3783 -160804.0025 -108532.6719 298.1070 59.7979 87.0145 764965.4048 60.4884 60.3470 PRESSURE: 332880 -251.123 -195.336 298.099 -112.782 -18.8969 -159.415 302.182 -218.86 247.848 GPRESSURE: 332880 -87.4498 -163.524 261.492 -205.648 -61.6893 -97.8901 290.904 -188.811 194.723 PRESSAVG: 332880 -51.6485 -71.8693 -53.6169 -16.2094 75.0949 1.89079 -10.5888 -15.294 -57.2416 GPRESSAVG: 332880 -50.9999 -59.6521 -49.0426 -41.4276 80.5887 -0.622818 -14.8551 -15.1565 -63.4595 TIMING: 332880 CPU: 1057.62, 0.00308622/step Wall: 1057.62, 0.00308622/step, 0.143269 hours remaining, 238.976562 MB of memory in use. ENERGY: 332880 4007.8735 20523.5945 14724.5714 256.4659 -203178.5625 2862.3699 120.1423 0.0000 51857.4455 -108826.0995 298.0255 -160683.5450 -108467.1399 298.1566 -7.3904 15.1947 764324.2947 -11.2651 -11.2902 PRESSURE: 332920 79.6496 22.7467 -9.38553 121.964 59.6202 245.092 -127.542 206.227 79.7792 GPRESSURE: 332920 92.0973 -10.1362 113.211 264.958 39.7319 169.232 -8.56698 148.586 157.381 PRESSAVG: 332920 135.583 -54.1386 103.377 45.6508 67.8255 76.0794 34.4023 29.6137 29.9996 GPRESSAVG: 332920 136.195 -59.898 102.101 61.254 63.48 69.4332 37.2789 29.5871 33.3803 TIMING: 332920 CPU: 1057.75, 0.0030958/step Wall: 1057.75, 0.0030958/step, 0.143679 hours remaining, 238.976562 MB of memory in use. ENERGY: 332920 3950.1969 20373.6781 14705.5687 274.3896 -203356.8458 3002.2456 120.7260 0.0000 52075.3549 -108854.6860 299.2778 -160930.0409 -108480.2221 298.2147 73.0163 96.4035 762994.1528 77.8029 77.6852 PRESSURE: 332960 182.765 -104.245 123.333 -107.822 -128.618 -29.899 -16.2564 -153.41 -134.485 GPRESSURE: 332960 222.301 -74.5342 102.322 -127.534 -63.8803 75.2043 -46.7634 -203.356 -136.584 PRESSAVG: 332960 19.3372 -60.2557 48.0005 -9.8884 -37.6721 7.13001 -93.5853 -67.1875 -25.3124 GPRESSAVG: 332960 19.7915 -60.0759 47.5336 -12.9406 -34.2091 12.6309 -91.526 -60.7853 -27.2738 TIMING: 332960 CPU: 1057.87, 0.00309382/step Wall: 1057.87, 0.00309382/step, 0.143553 hours remaining, 238.976562 MB of memory in use. ENERGY: 332960 3885.0668 20444.4285 14764.6335 249.6706 -203174.4209 3001.9234 120.5048 0.0000 51870.4512 -108837.7421 298.1002 -160708.1933 -108469.3225 298.1120 -26.7793 7.2790 764317.8878 -14.5491 -13.8971 PRESSURE: 333000 216.614 -98.2671 62.5652 -182.673 96.7102 237.242 43.2269 149.417 327.743 GPRESSURE: 333000 250.224 -160.099 148.334 -137.876 160.41 200.978 12.9524 36.3109 310.115 PRESSAVG: 333000 47.4801 61.4614 54.2259 16.5102 -64.45 84.3994 -16.5183 -35.0275 -31.9146 GPRESSAVG: 333000 54.2939 51.3205 45.8923 25.5921 -73.3731 82.9164 -9.94584 -33.8238 -29.612 TIMING: 333000 CPU: 1058, 0.0031433/step Wall: 1058, 0.0031433/step, 0.145814 hours remaining, 238.976562 MB of memory in use. ENERGY: 333000 3918.4360 20396.9279 14726.8709 243.8292 -203041.3723 2980.6810 108.2621 0.0000 51943.1729 -108723.1924 298.5181 -160666.3652 -108357.0525 298.2844 213.6893 240.2498 763633.5824 -16.2948 -16.2304 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 151.382 -88.5458 64.1045 -197.856 209.585 -206.667 137.164 -263.985 -70.7139 GPRESSURE: 333040 170.952 -43.9967 -37.3633 -232.215 309.692 -136.699 23.8437 -119.924 -124.051 PRESSAVG: 333040 -18.8196 80.5457 40.2817 -23.1279 89.4799 -78.2737 58.5126 -146.07 11.0608 GPRESSAVG: 333040 -24.8843 92.641 42.2846 -34.6041 99.9446 -76.7382 52.3695 -143.865 6.31549 TIMING: 333040 CPU: 1058.29, 0.00732382/step Wall: 1058.29, 0.00732382/step, 0.339662 hours remaining, 239.101562 MB of memory in use. ENERGY: 333040 3953.4013 20486.1886 14761.5396 250.4668 -203025.5030 2931.1884 120.2182 0.0000 51826.0996 -108696.4005 297.8453 -160522.5001 -108336.2022 298.7540 96.7511 118.8641 763655.9142 27.2403 27.1253 PRESSURE: 333080 -272.969 360.708 -494.239 252.734 -278.357 84.6997 -353.999 85.3154 -156.124 GPRESSURE: 333080 -206.124 297.261 -421.32 209.564 -285.441 -70.149 -110.122 220.472 -141.856 PRESSAVG: 333080 8.06853 85.3525 -138.489 -30.2243 56.7863 11.1473 -26.555 -14.1448 -81.1817 GPRESSAVG: 333080 8.28312 83.5269 -129.85 -22.9839 51.5579 13.4666 -32.6776 -21.6119 -75.1772 TIMING: 333080 CPU: 1058.41, 0.00309234/step Wall: 1058.41, 0.00309234/step, 0.143381 hours remaining, 239.101562 MB of memory in use. ENERGY: 333080 3883.1992 20428.0389 14770.7568 241.0194 -202807.3725 2645.9337 124.0429 0.0000 51940.4631 -108773.9185 298.5026 -160714.3816 -108405.8810 298.5463 -235.8168 -211.1403 764083.0300 -5.4423 -5.1120 PRESSURE: 333120 -520.229 -227.43 269.055 -285.105 -154.749 106.101 381.753 136.005 416.574 GPRESSURE: 333120 -514.867 -191.924 254.655 -265.958 -57.9728 84.0581 220.39 21.797 387.121 PRESSAVG: 333120 -72.6503 16.1101 -137.792 -59.9097 33.9296 -22.4412 -5.56692 -19.6906 58.2979 GPRESSAVG: 333120 -68.9914 14.5275 -140.746 -65.0484 35.7374 -27.4816 -4.86026 -17.5465 52.4917 TIMING: 333120 CPU: 1058.54, 0.00308513/step Wall: 1058.54, 0.00308513/step, 0.143013 hours remaining, 239.101562 MB of memory in use. ENERGY: 333120 3887.1300 20496.0750 14759.1737 232.0859 -202947.7297 2904.8257 124.0550 0.0000 51770.4722 -108773.9122 297.5256 -160544.3844 -108417.3543 297.9566 -86.1346 -61.9062 764160.4328 6.5257 6.4125 PRESSURE: 333160 18.9476 41.1055 -179.947 24.4032 34.5235 1.00335 -116.49 56.8316 93.7081 GPRESSURE: 333160 82.6814 -39.285 -154.017 23.6276 35.926 -31.9503 -74.6781 103.257 125.054 PRESSAVG: 333160 -56.243 -29.1383 -76.7334 -72.636 125.994 -21.0961 10.5841 36.5081 53.2927 GPRESSAVG: 333160 -58.4534 -30.4098 -74.3075 -70.1752 121.822 -17.9715 24.2624 35.8004 61.5928 TIMING: 333160 CPU: 1058.66, 0.00308193/step Wall: 1058.66, 0.00308193/step, 0.14283 hours remaining, 239.101562 MB of memory in use. ENERGY: 333160 3895.0443 20460.2477 14661.3367 246.4864 -203270.6948 3169.1391 113.8329 0.0000 52000.7532 -108723.8544 298.8490 -160724.6076 -108361.9819 298.5707 49.0598 81.2204 763820.2831 41.0145 41.6540 PRESSURE: 333200 94.783 97.6417 159.064 119.44 223.595 175.257 192.657 228.192 4.78523 GPRESSURE: 333200 88.0136 -21.0126 211.34 124.587 291.637 155.733 190.203 188.822 6.66434 PRESSAVG: 333200 -112.894 18.8911 -76.23 31.7485 -31.4252 -54.583 -42.6033 -4.65006 2.96038 GPRESSAVG: 333200 -121.357 21.3703 -83.488 28.6659 -20.6536 -62.8756 -44.3679 -2.29322 0.202183 TIMING: 333200 CPU: 1058.78, 0.00310117/step Wall: 1058.78, 0.00310117/step, 0.143688 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 333200 3899.6545 20511.8775 14714.0346 252.6449 -203142.0758 3058.9607 112.6861 0.0000 51922.8719 -108669.3457 298.4015 -160592.2176 -108305.4028 297.8296 107.7210 128.7716 764921.8560 -47.1197 -47.2694 PRESSURE: 333240 -35.8939 -149.132 -12.5017 -105.042 -227.347 -280.588 27.889 -295.845 -6.30809 GPRESSURE: 333240 -21.7002 -92.68 6.06344 -139.695 -183.31 -253.766 1.2374 -232.739 25.6138 PRESSAVG: 333240 -52.2548 -37.84 -59.4732 -12.0082 52.7775 -2.1629 -14.8118 14.2819 -19.378 GPRESSAVG: 333240 -49.6894 -37.9805 -54.6834 -2.10466 52.1978 8.88241 -22.7542 18.5683 -19.7804 TIMING: 333240 CPU: 1058.91, 0.00308439/step Wall: 1058.91, 0.00308439/step, 0.142876 hours remaining, 239.101562 MB of memory in use. ENERGY: 333240 4024.2600 20456.7446 14661.5696 263.7375 -203127.8257 3131.4643 107.3383 0.0000 51857.0383 -108625.6731 298.0231 -160482.7114 -108262.2218 297.7135 -89.8495 -59.7988 765487.3314 -6.2851 -5.7573 PRESSURE: 333280 -318.887 40.9928 102.818 88.0296 -56.6691 74.8948 120.36 35.8212 -283.694 GPRESSURE: 333280 -213.348 53.1713 33.7284 27.3927 -133.611 84.1016 182.34 -55.4548 -241.676 PRESSAVG: 333280 -29.3004 -45.7699 -106.245 5.86327 -66.1639 64.4963 -75.1076 32.872 32.6996 GPRESSAVG: 333280 -27.3931 -49.1606 -103.733 1.87902 -67.3829 61.8335 -66.5513 19.7265 32.5671 TIMING: 333280 CPU: 1059.03, 0.00307413/step Wall: 1059.03, 0.00307413/step, 0.142366 hours remaining, 239.101562 MB of memory in use. ENERGY: 333280 4057.8552 20311.7858 14695.3570 248.1013 -202959.5496 3062.4488 112.3207 0.0000 51833.6238 -108638.0571 297.8885 -160471.6808 -108273.0789 298.2128 -219.7499 -196.2116 766653.9147 -20.9216 -20.7363 PRESSURE: 333320 131.593 -56.0308 -129.755 -22.04 -96.6602 -60.7954 -184.461 -128.274 182.229 GPRESSURE: 333320 107.911 -43.9594 -138.764 75.6329 4.85589 -93.9045 -28.5313 -35.6271 206.663 PRESSAVG: 333320 -120.282 -23.8104 -9.88826 17.9392 43.5948 85.7269 -32.7765 22.2655 -21.8284 GPRESSAVG: 333320 -112.605 -14.0654 -11.3292 9.23905 36.3831 84.2119 -35.9847 32.7353 -20.9785 TIMING: 333320 CPU: 1059.15, 0.00310478/step Wall: 1059.15, 0.00310478/step, 0.143751 hours remaining, 239.101562 MB of memory in use. ENERGY: 333320 4016.8478 20347.9174 14754.6194 255.4631 -203361.2601 3231.2994 118.9369 0.0000 52078.5893 -108557.5869 299.2964 -160636.1762 -108197.0886 298.6826 72.3870 106.4766 765388.3244 -32.8385 -32.4001 PRESSURE: 333360 92.7884 185.391 104.37 124.354 298.986 184.755 69.8387 152.183 124.54 GPRESSURE: 333360 158.003 114.495 133.611 118.455 251.572 111.87 -0.805782 77.3362 170.077 PRESSAVG: 333360 -15.141 16.3283 83.21 2.96837 -14.7368 40.1902 40.4726 1.58304 -39.7938 GPRESSAVG: 333360 -20.2329 8.61921 81.4109 0.407204 -8.2193 37.984 28.5696 -0.516286 -40.9194 TIMING: 333360 CPU: 1059.28, 0.00309503/step Wall: 1059.28, 0.00309503/step, 0.143265 hours remaining, 239.101562 MB of memory in use. ENERGY: 333360 3936.2235 20449.6500 14671.8483 230.6950 -203215.4219 3038.6275 114.0867 0.0000 52201.0341 -108573.2567 300.0001 -160774.2908 -108197.2970 299.2854 172.1048 193.2175 765355.9641 -23.2239 -23.1239 PRESSURE: 333400 192.589 34.1537 -15.3639 -42.2439 78.8279 -143.706 -71.602 -125.355 -136.469 GPRESSURE: 333400 156.791 -13.827 -82.3871 -11.0488 88.2684 -85.9565 -104.259 -139.055 -30.1524 PRESSAVG: 333400 0.877663 34.958 -130.121 -39.9467 14.6961 53.8867 -168.949 39.823 -70.4565 GPRESSAVG: 333400 5.70118 34.3622 -132.283 -33.7589 10.3872 52.5154 -156.644 44.2738 -71.7758 TIMING: 333400 CPU: 1059.4, 0.00310514/step Wall: 1059.4, 0.00310514/step, 0.143699 hours remaining, 239.101562 MB of memory in use. ENERGY: 333400 4040.4077 20505.3194 14701.4602 247.9463 -203063.6821 2920.6925 117.7666 0.0000 52051.0703 -108479.0192 299.1382 -160530.0894 -108118.2238 298.9598 44.9826 71.6355 765125.1577 -18.2942 -18.5625 PRESSURE: 333440 -114.585 20.4413 155.149 -42.674 33.3526 119.377 44.7278 171.653 -435.733 GPRESSURE: 333440 -61.3023 127.714 190.887 -86.9041 5.26806 116.696 -26.4795 165.657 -389.823 PRESSAVG: 333440 35.2067 22.4697 35.938 -47.8004 38.0379 110.23 -51.4207 140.651 -86.0149 GPRESSAVG: 333440 25.9654 28.5408 39.1213 -50.1932 49.0785 107.177 -55.0092 131.366 -87.6186 TIMING: 333440 CPU: 1059.53, 0.0030976/step Wall: 1059.53, 0.0030976/step, 0.143315 hours remaining, 239.101562 MB of memory in use. ENERGY: 333440 3981.4522 20417.1716 14692.2412 254.6914 -203138.3473 2951.6742 117.6645 0.0000 52160.1355 -108563.3168 299.7650 -160723.4523 -108193.5589 299.3723 -172.3221 -148.6191 765594.2543 -4.2568 -4.1916 PRESSURE: 333480 348.366 -156.967 93.2025 -186.251 -366.323 140.638 54.3707 112.875 -20.6887 GPRESSURE: 333480 338.552 -218.604 149.801 -100.956 -332.3 240.716 92.7481 108.491 31.5697 PRESSAVG: 333480 -43.7108 3.87236 89.0376 -45.9566 56.0868 -19.2602 6.14156 8.81577 2.16092 GPRESSAVG: 333480 -34.8495 -3.9861 95.3719 -41.65 44.149 -9.69737 7.59833 13.4639 4.12109 TIMING: 333480 CPU: 1059.65, 0.00309503/step Wall: 1059.65, 0.00309503/step, 0.143162 hours remaining, 239.101562 MB of memory in use. ENERGY: 333480 4038.2970 20513.0734 14710.8025 237.0959 -203388.9837 3289.2388 112.5643 0.0000 51902.2569 -108585.6548 298.2830 -160487.9117 -108228.4049 299.4223 -12.8820 12.6072 764792.8020 4.8456 4.4735 PRESSURE: 333520 -257.065 -67.0732 -192.377 -78.0957 -351.077 152.657 -123.79 104.814 -172.622 GPRESSURE: 333520 -239.139 -70.0188 -145.573 -75.0664 -259.507 65.7082 -33.7039 103.231 -180.193 PRESSAVG: 333520 -24.6758 -62.2013 -50.392 -80.3293 -87.7026 75.6994 -25.7505 25.7487 16.7741 GPRESSAVG: 333520 -33.5138 -56.9966 -53.4924 -82.8309 -81.3215 66.5781 -23.0362 34.4486 19.9473 TIMING: 333520 CPU: 1059.77, 0.00310163/step Wall: 1059.77, 0.00310163/step, 0.143433 hours remaining, 239.101562 MB of memory in use. ENERGY: 333520 4055.2874 20485.9387 14715.3903 251.8866 -203219.0497 3109.8834 113.7848 0.0000 51948.1392 -108538.7394 298.5467 -160486.8786 -108170.1655 299.3468 -260.2547 -226.2799 765196.2139 -31.8681 -31.6293 PRESSURE: 333560 -244.075 -63.1916 87.1793 -66.6569 -557.485 12.501 143.63 -68.8457 -114.604 GPRESSURE: 333560 -171.747 -27.9893 -1.96671 -23.4039 -527.784 36.6503 164.327 -89.6194 -132.218 PRESSAVG: 333560 41.0542 -38.2585 35.271 -42.4998 -106.477 -51.3598 99.1002 -125.002 20.8722 GPRESSAVG: 333560 46.9108 -32.3108 35.5245 -39.5297 -109.468 -47.2265 98.0885 -139.469 16.6 TIMING: 333560 CPU: 1059.9, 0.00310128/step Wall: 1059.9, 0.00310128/step, 0.143383 hours remaining, 239.101562 MB of memory in use. ENERGY: 333560 4009.7320 20649.5870 14627.5625 247.5613 -203064.8289 2807.1207 106.1823 0.0000 52080.8640 -108536.2190 299.3094 -160617.0830 -108189.3198 299.2530 -305.3879 -277.2493 766248.0933 -14.8502 -15.3191 PRESSURE: 333600 -3.10139 -67.9938 42.2738 -79.9793 48.9211 273.333 109.3 266.922 -28.2029 GPRESSURE: 333600 -20.6061 -84.8809 45.7608 39.9064 98.3327 194.049 94.1507 199.383 28.9274 PRESSAVG: 333600 8.31561 34.3379 -3.06021 22.0846 59.4368 73.5827 61.6385 37.2231 -14.5442 GPRESSAVG: 333600 9.1879 11.3821 -8.7502 27.7188 62.4168 76.7181 61.6311 30.0264 -16.5015 TIMING: 333600 CPU: 1060.02, 0.00310542/step Wall: 1060.02, 0.00310542/step, 0.143539 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 333600 3993.0357 20538.6435 14693.4909 266.3277 -203318.5598 3176.9696 115.3869 0.0000 52031.7601 -108502.9454 299.0272 -160534.7055 -108146.6616 299.3435 5.8722 35.5513 764600.8915 17.7361 18.3677 PRESSURE: 333640 48.0325 9.44345 -83.6442 -6.70876 63.2842 -6.67656 -15.5728 4.65693 -383.968 GPRESSURE: 333640 118.891 -127.883 -119.505 66.0547 26.8083 50.02 17.1452 -10.7699 -353.964 PRESSAVG: 333640 25.3175 40.8224 -20.2501 31.472 79.3206 45.5152 46.3756 42.388 17.103 GPRESSAVG: 333640 23.1167 57.9947 -15.5993 21.6079 75.3449 42.6027 39.4905 47.0758 21.4663 TIMING: 333640 CPU: 1060.15, 0.00311101/step Wall: 1060.15, 0.00311101/step, 0.143763 hours remaining, 239.101562 MB of memory in use. ENERGY: 333640 4019.1687 20428.8334 14681.1177 246.8517 -203305.5493 3234.5164 120.6533 0.0000 52061.0837 -108513.3244 299.1958 -160574.4081 -108149.2323 299.4191 -90.8837 -69.4218 764441.6447 40.5804 39.9760 PRESSURE: 333680 -159.42 127.129 125.415 149.516 -188.435 75.9008 98.4005 160.714 -190.973 GPRESSURE: 333680 -142.071 193.094 134.515 75.0174 -90.7749 72.1151 58.1339 172.332 -218.401 PRESSAVG: 333680 -75.9398 -34.0098 -49.2769 -36.6331 -25.8832 -38.5613 -30.1004 5.0428 -17.6576 GPRESSAVG: 333680 -80.1153 -33.49 -41.4918 -42.978 -17.288 -38.7155 -34.2706 17.1456 -21.1325 TIMING: 333680 CPU: 1060.27, 0.00308706/step Wall: 1060.27, 0.00308707/step, 0.142622 hours remaining, 239.101562 MB of memory in use. ENERGY: 333680 4022.2087 20487.3288 14724.3180 264.3188 -203026.7807 2974.2119 116.4860 0.0000 51920.0795 -108517.8289 298.3854 -160437.9085 -108152.0988 298.9530 -179.6091 -150.4156 765357.7577 -39.8269 -39.5119 PRESSURE: 333720 286.67 -130.673 -59.5913 -97.7737 -262.519 64.7094 -65.0132 87.3224 -140.116 GPRESSURE: 333720 314.565 -239.068 94.6787 -131.143 -215.115 137.47 -44.1656 -44.3855 -164.774 PRESSAVG: 333720 4.3857 38.0406 -0.9462 70.0958 83.3985 -29.1812 -16.3492 34.6841 33.6162 GPRESSAVG: 333720 5.64457 29.961 -5.84275 80.0138 80.4492 -28.3421 -8.74478 26.9889 34.8928 TIMING: 333720 CPU: 1060.39, 0.00308538/step Wall: 1060.39, 0.00308539/step, 0.142511 hours remaining, 239.101562 MB of memory in use. ENERGY: 333720 4020.4857 20455.5540 14635.1163 252.8133 -203208.0109 3112.2892 114.1986 0.0000 52027.9034 -108589.6505 299.0051 -160617.5539 -108228.1401 299.9101 -38.6547 -21.7746 764562.0562 40.4668 40.3289 PRESSURE: 333760 -23.2242 -85.4866 200.88 -15.9359 61.4829 -13.4397 94.305 -92.8023 28.4113 GPRESSURE: 333760 1.85766 8.22869 98.3382 96.8091 157.29 -21.8501 102.325 -7.15616 16.7224 PRESSAVG: 333760 -38.1457 -77.4613 -48.7258 -22.9407 -50.7829 71.965 -100.821 33.1466 -69.7373 GPRESSAVG: 333760 -34.0341 -69.9055 -51.4125 -20.1276 -53.8845 77.9565 -102.039 46.48 -70.4855 TIMING: 333760 CPU: 1060.52, 0.00311434/step Wall: 1060.52, 0.00311434/step, 0.143813 hours remaining, 239.101562 MB of memory in use. ENERGY: 333760 4061.5388 20449.9929 14637.1274 238.1303 -202934.7008 3001.8828 108.8773 0.0000 51881.3263 -108555.8250 298.1627 -160437.1514 -108198.9089 299.4014 22.2233 58.6234 765489.2968 -52.8887 -52.8014 PRESSURE: 333800 -346.537 -49.506 262.271 27.908 409.884 -69.7262 139.664 -170.382 74.5767 GPRESSURE: 333800 -251.304 -135.85 226.316 119.818 371.104 -29.6495 151.668 -60.382 75.5842 PRESSAVG: 333800 31.4005 -103.134 151.466 -24.629 -18.7096 149.877 31.1498 50.4532 30.8379 GPRESSAVG: 333800 32.4051 -116.789 150.727 -12.9509 -18.3114 150.004 38.1774 38.3825 29.9749 TIMING: 333800 CPU: 1060.64, 0.00310988/step Wall: 1060.64, 0.00310988/step, 0.143573 hours remaining, 239.101562 MB of memory in use. ENERGY: 333800 4018.0638 20436.9403 14668.1808 246.4508 -203519.9730 3351.9334 123.1337 0.0000 52050.9085 -108624.3617 299.1373 -160675.2703 -108257.1844 298.8010 45.9747 65.1281 765387.6894 14.5096 14.6896 PRESSURE: 333840 251.727 -186.628 -7.74924 -165.023 157.893 356.251 -94.696 305.381 -217.698 GPRESSURE: 333840 268.276 -195.741 -25.3684 -163.958 193.887 337.633 1.76684 320.406 -183.917 PRESSAVG: 333840 -38.4999 -146.643 128.589 -101.995 125.945 143.883 11.1058 65.1502 17.1273 GPRESSAVG: 333840 -43.105 -131.879 137.141 -122.189 129.587 131.84 -3.87447 79.0862 18.7443 TIMING: 333840 CPU: 1060.77, 0.00311759/step Wall: 1060.77, 0.00311759/step, 0.143894 hours remaining, 239.101562 MB of memory in use. ENERGY: 333840 3972.8888 20471.9461 14625.7339 232.1604 -203638.1834 3269.7546 125.4915 0.0000 52338.5786 -108601.6295 300.7905 -160940.2081 -108231.4422 299.0076 63.9740 92.7485 765103.3716 34.8575 35.0753 PRESSURE: 333880 -514.965 61.9594 186.355 22.9921 -96.0512 31.6519 163.68 19.1228 -188.644 GPRESSURE: 333880 -440.62 47.7299 157.759 184.786 -105.594 -31.8885 96.8028 -34.037 -191.667 PRESSAVG: 333880 -134.88 12.792 11.6731 -0.751232 51.9846 45.1521 -30.6809 19.2214 11.5389 GPRESSAVG: 333880 -134.446 8.82395 -3.74371 14.9978 52.1982 55.1841 -19.0661 -7.60683 11.4646 TIMING: 333880 CPU: 1060.89, 0.00311336/step Wall: 1060.89, 0.00311336/step, 0.143664 hours remaining, 239.101562 MB of memory in use. ENERGY: 333880 4098.3394 20453.0801 14620.4489 240.2003 -202896.5988 2993.6937 119.0549 0.0000 51792.6715 -108579.1101 297.6532 -160371.7816 -108218.9592 298.6607 -266.5532 -245.9602 766675.3959 -23.7855 -23.5942 PRESSURE: 333920 -375.324 205.68 57.4809 148.586 -54.5017 -204.388 19.7249 -218.827 -308.19 GPRESSURE: 333920 -320.204 133.711 -21.4512 -7.73811 -15.3948 -200.961 -13.5561 -112.274 -300.409 PRESSAVG: 333920 -112.432 58.2012 32.7534 1.47491 82.827 -91.2802 4.70801 -105.255 10.6925 GPRESSAVG: 333920 -108.542 54.7291 36.5784 -9.6684 70.797 -85.8111 4.17637 -96.1625 18.4342 TIMING: 333920 CPU: 1061.02, 0.00312372/step Wall: 1061.02, 0.00312372/step, 0.144108 hours remaining, 239.101562 MB of memory in use. ENERGY: 333920 4036.5132 20518.3017 14715.7673 250.6340 -202726.7950 2812.1501 113.4695 0.0000 51800.6400 -108479.3192 297.6990 -160279.9592 -108128.2493 298.8969 -246.0050 -212.0027 766261.7727 -6.3042 -6.4371 PRESSURE: 333960 471.213 -69.4772 -179.496 -123.411 -20.2833 -73.3339 -128.942 -37.0142 270.82 GPRESSURE: 333960 500.524 75.0635 -152.254 18.9255 62.2852 -159.819 -127.007 9.7043 244.074 PRESSAVG: 333960 -42.8261 53.7614 79.6331 -3.5322 12.1214 -49.5737 70.5558 -45.8554 -10.3657 GPRESSAVG: 333960 -42.6418 62.5741 86.0035 -2.17081 18.6889 -62.3138 62.4286 -30.3502 -15.7531 TIMING: 333960 CPU: 1061.14, 0.00308353/step Wall: 1061.14, 0.00308353/step, 0.142219 hours remaining, 239.101562 MB of memory in use. ENERGY: 333960 4089.6481 20485.7605 14723.0626 268.3375 -203270.2581 3238.1222 113.7822 0.0000 51826.2547 -108525.2903 297.8462 -160351.5450 -108168.8099 298.8866 240.5830 268.9612 766138.4284 -13.6901 -13.2354 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 334000 WRITING COORDINATES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART COORDINATES PRESSURE: 334000 -424.035 247.382 -112.58 219.863 -5.12284 -165.21 -47.3702 -138.194 330.808 GPRESSURE: 334000 -310.417 227.998 -39.4912 77.2223 -19.4406 -92.7608 -79.0454 10.8293 318.373 PRESSAVG: 334000 -38.1223 60.603 -158.369 28.2627 17.3821 -33.6425 -92.8127 12.4567 36.4199 GPRESSAVG: 334000 -37.1287 59.0239 -158.367 24.7672 14.4593 -32.0264 -91.4729 13.9427 36.8402 TIMING: 334000 CPU: 1061.31, 0.00430109/step Wall: 1061.31, 0.00430109/step, 0.198328 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 334000 4034.8204 20359.0881 14695.1003 254.5982 -203289.3339 3352.8650 112.6831 0.0000 51996.1401 -108484.0387 298.8225 -160480.1788 -108126.0701 299.3050 -32.7835 -3.8283 766227.9249 5.2266 4.7236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 334000 WRITING VELOCITIES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 334040 -184.024 76.1933 -3.73998 74.5347 -61.4302 -79.2422 5.28575 -29.219 -190.708 GPRESSURE: 334040 -87.7674 153.046 22.8745 147.893 -59.8156 -110.652 -115.283 75.6908 -200.891 PRESSAVG: 334040 -7.91446 115.129 31.1757 97.8066 4.06431 31.9192 71.654 66.1888 63.664 GPRESSAVG: 334040 -7.27088 112.181 36.7366 107.118 1.09743 32.387 75.6411 64.0753 65.4015 TIMING: 334040 CPU: 1061.47, 0.00399312/step Wall: 1061.47, 0.00399312/step, 0.184083 hours remaining, 239.101562 MB of memory in use. ENERGY: 334040 4000.1125 20390.2096 14753.6300 251.9150 -202892.6993 3095.0625 124.1094 0.0000 51807.6982 -108469.9621 297.7396 -160277.6604 -108100.2147 298.8909 -145.3874 -116.1579 767384.3092 19.9380 19.7427 PRESSURE: 334080 -165.285 -108.148 -202.733 -78.3599 -236.926 -173.221 -233.459 -142.451 147.116 GPRESSURE: 334080 -136.948 -17.5211 -226.467 -96.6192 -171.112 -140.57 -179.298 -154.301 119.321 PRESSAVG: 334080 11.2319 -7.1844 -75.2728 2.19748 -107.351 -28.4402 -91.9336 4.70738 9.45396 GPRESSAVG: 334080 5.72932 2.84297 -74.5659 -5.21295 -104.068 -22.9113 -85.8672 -10.5286 9.70872 TIMING: 334080 CPU: 1061.6, 0.00308971/step Wall: 1061.6, 0.00308971/step, 0.142401 hours remaining, 239.101562 MB of memory in use. ENERGY: 334080 4004.6997 20428.2767 14701.6677 246.0009 -203110.7184 3052.3956 107.6832 0.0000 52094.4834 -108475.5111 299.3877 -160569.9944 -108107.5946 299.0015 -85.0317 -62.9131 765651.2033 -28.8882 -29.5434 PRESSURE: 334120 -160.181 -2.46953 72.0063 65.5505 -142.533 -84.2624 77.017 4.44424 -381.737 GPRESSURE: 334120 -114.176 -124.586 157.721 84.8989 -187.823 -25.249 49.154 104.549 -300.289 PRESSAVG: 334120 26.975 -23.2711 -131.325 20.3071 25.7078 -9.1102 -148.021 44.2338 44.7946 GPRESSAVG: 334120 32.3415 -43.9817 -138.17 22.4919 21.9888 -12.5066 -157.281 47.1843 43.7625 TIMING: 334120 CPU: 1061.72, 0.003087/step Wall: 1061.72, 0.003087/step, 0.142242 hours remaining, 239.101562 MB of memory in use. ENERGY: 334120 3939.2457 20320.9656 14696.9422 249.5165 -203098.9641 3004.0825 114.8581 0.0000 52238.1696 -108535.1840 300.2135 -160773.3536 -108171.6189 299.5800 -228.1506 -200.7625 764455.1233 32.4925 32.6976 PRESSURE: 334160 -396.575 -75.6645 -167.661 -4.67562 -187.724 -51.8322 -207.333 73.3387 -480.848 GPRESSURE: 334160 -406.862 64.5649 -124.521 -43.7497 -148.154 -108.867 -261.861 -6.386 -431.274 PRESSAVG: 334160 -109.241 -37.9222 -33.8022 42.2978 18.7866 -41.7656 -46.2964 69.5632 -2.53327 GPRESSAVG: 334160 -116.54 -23.0427 -36.6863 46.3986 30.4534 -45.292 -41.1978 75.9003 -6.51986 TIMING: 334160 CPU: 1061.84, 0.00309699/step Wall: 1061.84, 0.00309699/step, 0.142668 hours remaining, 239.101562 MB of memory in use. ENERGY: 334160 4045.0127 20548.4311 14693.0352 267.6541 -202954.6847 2580.0935 117.0643 0.0000 52148.0376 -108555.3563 299.6955 -160703.3939 -108199.3758 299.2424 -355.0491 -328.7634 765148.1515 -30.9958 -30.8688 PRESSURE: 334200 -143.217 -168.719 -151.958 -147.526 222.532 -288.884 -195.299 -210.337 -171.926 GPRESSURE: 334200 -132.399 -160.271 -99.1351 -175.461 271.117 -268.863 -78.8425 -127.446 -170.522 PRESSAVG: 334200 -45.0361 -58.628 68.9416 -22.6316 97.0632 -38.3506 22.5281 55.5873 -36.7794 GPRESSAVG: 334200 -36.2727 -54.8902 68.2907 -36.7449 94.3802 -38.8862 21.7147 61.0383 -42.5608 TIMING: 334200 CPU: 1061.97, 0.00308143/step Wall: 1061.97, 0.00308143/step, 0.141917 hours remaining, 239.101562 MB of memory in use. ENERGY: 334200 3944.3395 20500.7779 14702.8025 249.0597 -203140.1226 2774.3955 114.6200 0.0000 52294.1330 -108559.9943 300.5351 -160854.1274 -108189.2001 299.2944 -30.8701 -10.6013 764482.3099 5.0826 5.1822 PRESSURE: 334240 -249.799 -76.3468 -194.552 -106.853 240.629 170.902 -291.644 211.015 297.242 GPRESSURE: 334240 -149.994 -54.6621 -209.63 -124.537 213.864 92.4497 -276.482 216.927 293.547 PRESSAVG: 334240 -125.03 9.7712 13.992 4.96743 45.3118 33.6566 -59.4943 95.7216 0.223373 GPRESSAVG: 334240 -126.703 6.08225 9.62948 14.2835 38.1938 38.3337 -47.3355 85.7791 9.42542 TIMING: 334240 CPU: 1062.09, 0.00309515/step Wall: 1062.09, 0.00309515/step, 0.142514 hours remaining, 239.101562 MB of memory in use. ENERGY: 334240 3997.3743 20456.5043 14682.2609 233.3183 -203024.0203 2890.9573 120.2069 0.0000 52147.3886 -108496.0096 299.6918 -160643.3983 -108127.5187 298.9405 96.0238 119.1387 764370.9127 -26.4983 -26.3611 PRESSURE: 334280 -282.593 102.158 -153.757 62.4003 -68.87 -75.1886 -228.169 -94.6001 -313.75 GPRESSURE: 334280 -196.421 113.368 -65.1973 58.3034 -131.326 -15.8861 -95.292 -10.2234 -245.896 PRESSAVG: 334280 -103.101 73.699 16.9132 32.2291 123.312 -1.3184 -64.084 7.92867 -63.7131 GPRESSAVG: 334280 -109.701 69.896 27.6804 31.7807 128.309 -2.78386 -75.6053 9.36339 -63.3678 TIMING: 334280 CPU: 1062.21, 0.00309295/step Wall: 1062.21, 0.00309295/step, 0.142379 hours remaining, 239.101562 MB of memory in use. ENERGY: 334280 3976.5563 20489.3174 14716.7208 237.8911 -203024.9028 2913.8353 131.7352 0.0000 51966.4802 -108592.3665 298.6521 -160558.8468 -108227.5700 299.4451 -221.7378 -191.2142 764756.2107 -14.5008 -14.9199 PRESSURE: 334320 110.762 87.7865 -314.791 44.9043 143.005 170.43 -383.309 122.892 -112.564 GPRESSURE: 334320 102.763 103.046 -391.236 -90.3476 183.601 111.808 -337.182 73.4661 -91.6806 PRESSAVG: 334320 15.1028 120.76 33.4577 87.2452 -79.0501 40.8148 -37.7355 5.25336 78.1489 GPRESSAVG: 334320 20.7051 117.312 29.0049 82.7578 -82.2011 40.0419 -37.99 4.66462 76.107 TIMING: 334320 CPU: 1062.34, 0.0031053/step Wall: 1062.34, 0.0031053/step, 0.142913 hours remaining, 239.101562 MB of memory in use. ENERGY: 334320 3947.1611 20437.7621 14654.3236 238.0600 -203430.5593 3131.8633 121.6895 0.0000 52187.7238 -108711.9759 299.9236 -160899.6996 -108346.2143 299.1539 47.0676 64.8947 763759.6105 4.7339 4.8703 PRESSURE: 334360 -78.7826 87.9992 -200.946 27.5989 -327.155 0.81183 -184.587 -36.1797 -4.71239 GPRESSURE: 334360 -71.7702 23.5878 -209.982 85.4911 -206.16 -11.5749 -232.817 21.5115 -22.0842 PRESSAVG: 334360 -76.6548 139.564 -30.303 88.928 164.323 95.8842 -61.5791 48.7739 43.4086 GPRESSAVG: 334360 -81.8876 142.603 -35.8609 90.8943 171.551 101.292 -59.793 57.1143 42.7476 TIMING: 334360 CPU: 1062.46, 0.0030842/step Wall: 1062.46, 0.0030842/step, 0.141908 hours remaining, 239.101562 MB of memory in use. ENERGY: 334360 4013.2680 20529.4758 14670.6160 246.2056 -203322.6961 3001.3078 119.4748 0.0000 51907.7346 -108834.6134 298.3145 -160742.3480 -108476.2875 299.2948 -136.8834 -100.0047 764643.5006 43.6924 44.1371 PRESSURE: 334400 -77.6922 247.361 -28.6955 173.484 -33.5147 -136.734 40.3854 -138.665 -300.817 GPRESSURE: 334400 -11.3362 330.293 -113.901 181.415 -51.7454 -74.5173 143.67 -317.647 -281.632 PRESSAVG: 334400 71.7729 83.7596 -74.2011 18.2647 5.46924 -0.527309 -33.8899 -23.9192 -5.05239 GPRESSAVG: 334400 72.7596 77.3006 -71.976 17.586 5.23976 -8.61305 -26.7472 -32.589 -6.65352 TIMING: 334400 CPU: 1062.58, 0.00307887/step Wall: 1062.58, 0.00307887/step, 0.141628 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 334400 4003.7036 20343.3182 14612.7131 229.3920 -202718.6948 2724.6593 116.7265 0.0000 51945.9619 -108742.2202 298.5342 -160688.1821 -108383.4177 298.6500 -137.3414 -114.9045 765341.6369 24.0632 23.7820 PRESSURE: 334440 71.6262 48.0962 -98.4693 -26.9074 -241.192 -131.056 -30.5061 -115.226 221.19 GPRESSURE: 334440 41.5329 167.703 -87.7635 -130.07 -98.7118 -85.2445 90.2959 -199.47 183.084 PRESSAVG: 334440 -112.672 86.6401 -156.768 5.23846 -32.5787 -0.813602 -83.7944 0.673127 -37.7785 GPRESSAVG: 334440 -108.396 96.6871 -153.548 -1.04772 -37.5514 8.73547 -79.6975 4.54352 -36.8551 TIMING: 334440 CPU: 1062.71, 0.00308629/step Wall: 1062.71, 0.00308629/step, 0.141935 hours remaining, 239.101562 MB of memory in use. ENERGY: 334440 3865.8858 20424.9203 14632.0438 261.5099 -202991.5233 2823.7821 113.7038 0.0000 52070.4931 -108799.1846 299.2498 -160869.6777 -108444.4678 298.2699 17.2080 41.9684 764803.3996 -61.0097 -60.9343 PRESSURE: 334480 -382.732 -78.1861 -197.193 -79.435 -78.4548 -69.9569 -205.872 -26.1884 60.3273 GPRESSURE: 334480 -298.226 -96.8538 -169.57 -24.8949 -112.934 -17.2089 -172.283 63.9195 92.6887 PRESSAVG: 334480 -82.2431 69.6125 -31.0385 41.7844 -33.3526 6.15961 -7.30316 43.6662 -31.5753 GPRESSAVG: 334480 -88.1472 69.4649 -18.8317 46.7496 -30.4893 6.21198 -25.103 47.1996 -29.3694 TIMING: 334480 CPU: 1062.83, 0.00309733/step Wall: 1062.83, 0.00309733/step, 0.142409 hours remaining, 239.101562 MB of memory in use. ENERGY: 334480 3943.3808 20482.7070 14595.8751 262.8651 -202943.3960 2769.3306 109.2215 0.0000 51897.4988 -108882.5171 298.2556 -160780.0159 -108524.4968 298.1785 -133.6199 -106.1569 764469.4978 -49.0570 -49.3353 PRESSURE: 334520 -82.7353 -276.52 101.567 -240.989 -124.354 -54.1687 11.4794 -27.74 -108.755 GPRESSURE: 334520 -40.873 -248.186 45.447 -275.936 -16.2787 -67.0432 -56.1139 61.1685 -145.097 PRESSAVG: 334520 -0.102063 -41.8985 -71.5608 -21.7828 31.5791 -13.8279 -119.895 15.8394 -52.7224 GPRESSAVG: 334520 5.54795 -42.4 -85.1201 -24.8011 29.469 -20.2299 -106.359 15.8184 -52.9678 TIMING: 334520 CPU: 1062.96, 0.00308506/step Wall: 1062.96, 0.00308506/step, 0.14181 hours remaining, 239.101562 MB of memory in use. ENERGY: 334520 3952.4555 20414.1667 14639.6457 244.3127 -203071.1931 2743.4175 111.5618 0.0000 52124.0676 -108841.5655 299.5577 -160965.6331 -108475.9622 298.5996 -105.2814 -67.4163 764977.6456 -7.0818 -5.9836 PRESSURE: 334560 -123.473 318.237 31.4598 344.184 -110.589 -143.472 -97.5343 -150.12 -103.329 GPRESSURE: 334560 -180.455 186.946 51.056 369.369 -18.062 -177.319 -47.6625 -22.8785 -81.2308 PRESSAVG: 334560 -200.559 27.2567 46.3239 66.0264 124.042 -22.581 -73.0202 -12.026 26.542 GPRESSAVG: 334560 -203.132 17.0379 50.9837 72.9888 126.356 -17.0586 -82.296 -19.8484 23.8127 TIMING: 334560 CPU: 1063.08, 0.00306461/step Wall: 1063.08, 0.00306461/step, 0.140836 hours remaining, 239.101562 MB of memory in use. ENERGY: 334560 3952.3634 20304.7034 14584.0565 228.7218 -203278.1033 3071.5734 119.3337 0.0000 52085.3474 -108932.0037 299.3352 -161017.3511 -108559.3195 298.2333 -112.4637 -93.2494 764744.3016 -16.6583 -17.6546 PRESSURE: 334600 -299.251 -124.843 91.2208 -127.366 263.499 188.287 -26.4921 160.363 -5.57288 GPRESSURE: 334600 -240.001 -50.7814 31.4293 -68.4687 272.096 192.358 3.66914 42.6399 -3.63663 PRESSAVG: 334600 -88.4716 143.219 81.8815 153.436 144.775 89.4369 -35.4865 75.9331 -25.5223 GPRESSAVG: 334600 -88.9006 145.232 79.1724 157.443 141.137 88.7415 -39.3268 67.1831 -20.4725 TIMING: 334600 CPU: 1063.2, 0.00307567/step Wall: 1063.2, 0.00307567/step, 0.14131 hours remaining, 239.101562 MB of memory in use. ENERGY: 334600 3969.2605 20351.4350 14624.9671 232.2500 -203011.1891 2759.8323 109.3112 0.0000 52079.5198 -108884.6132 299.3017 -160964.1331 -108513.7819 298.3061 -13.7752 9.4860 764907.4663 10.2602 10.5879 PRESSURE: 334640 -189.908 93.2997 73.7323 31.0247 77.225 28.0373 5.72317 54.6059 -122.397 GPRESSURE: 334640 -169.401 95.366 94.3298 35.2773 26.567 95.6582 49.0112 251.294 -17.6943 PRESSAVG: 334640 -0.548164 72.0937 18.9754 35.8133 62.7806 82.4843 -75.7819 84.9246 40.124 GPRESSAVG: 334640 1.31502 78.0723 15.6808 31.496 65.6045 74.0823 -66.3026 93.4357 37.0541 TIMING: 334640 CPU: 1063.33, 0.00310138/step Wall: 1063.33, 0.00310138/step, 0.142457 hours remaining, 239.101562 MB of memory in use. ENERGY: 334640 3949.4781 20301.2320 14654.4054 243.2329 -202965.1449 2883.8906 117.2142 0.0000 51931.1014 -108884.5902 298.4488 -160815.6917 -108516.9410 298.2491 -78.3602 -53.5096 764575.1892 34.1188 34.6579 PRESSURE: 334680 -3.45634 104.391 8.85495 9.31129 -197.6 354.122 -52.7685 392.834 -220.195 GPRESSURE: 334680 -4.73386 106.341 -2.67405 41.5241 -93.8129 327.493 -77.9822 220.747 -234.673 PRESSAVG: 334680 -116.085 119.631 -98.0064 30.2784 214.378 156.329 -161.5 189.641 -65.7925 GPRESSAVG: 334680 -111.123 108.351 -99.1877 26.1888 207.136 165.616 -155.994 188.293 -64.9444 TIMING: 334680 CPU: 1063.45, 0.00310177/step Wall: 1063.45, 0.00310177/step, 0.14244 hours remaining, 239.101562 MB of memory in use. ENERGY: 334680 4023.5635 20398.5040 14588.8050 242.5617 -203025.6290 2820.5133 121.0649 0.0000 52040.5935 -108790.0232 299.0780 -160830.6167 -108424.3582 298.5450 -140.4171 -111.0731 764352.3653 10.8336 10.3563 PRESSURE: 334720 -235.88 147.097 -24.1798 61.6206 78.976 -83.3146 -110.689 -81.8827 -130.839 GPRESSURE: 334720 -215.501 168.736 -46.4033 138.697 89.0754 -80.4951 -175.792 -62.08 -77.5031 PRESSAVG: 334720 -28.0498 47.2225 22.662 -38.2935 -29.9457 66.4038 -42.6191 78.8469 27.7353 GPRESSAVG: 334720 -38.1658 52.8525 27.8044 -26.7482 -17.3311 54.831 -50.2677 84.1984 25.6436 TIMING: 334720 CPU: 1063.57, 0.00309204/step Wall: 1063.57, 0.00309204/step, 0.141959 hours remaining, 239.101562 MB of memory in use. ENERGY: 334720 4001.3382 20334.7978 14643.1595 249.7739 -202822.8598 2906.0110 114.0606 0.0000 51881.0220 -108692.6968 298.1609 -160573.7188 -108331.3232 298.5289 -95.9144 -67.9762 764394.6918 -10.0867 -9.9511 PRESSURE: 334760 -227.851 282.26 -33.5865 182.983 118.871 296.6 -113.429 285.135 -238.633 GPRESSURE: 334760 -167.372 195.779 -74.2531 -45.8058 116.59 354.267 -84.6305 299.719 -209.811 PRESSAVG: 334760 30.9569 139.162 -28.3979 39.6218 6.73557 72.555 -106.294 62.8351 -22.7188 GPRESSAVG: 334760 37.3729 141.04 -28.7235 23.5092 -1.8013 75.9165 -107.119 62.9997 -21.0088 TIMING: 334760 CPU: 1063.7, 0.00311312/step Wall: 1063.7, 0.00311312/step, 0.142892 hours remaining, 239.101562 MB of memory in use. ENERGY: 334760 3927.4758 20531.8391 14636.5142 252.7723 -202821.3585 2668.5717 111.1636 0.0000 52060.9969 -108632.0248 299.1953 -160693.0217 -108274.4852 298.3193 -115.8709 -86.8646 763499.0457 4.9912 4.8543 PRESSURE: 334800 -208.653 -32.6556 101.771 -63.2704 -304.011 -224.677 56.092 -226.959 -139.107 GPRESSURE: 334800 -201.006 37.3096 94.5909 -13.7117 -290.782 -75.5773 -67.6861 -63.9194 -78.1917 PRESSAVG: 334800 -26.2849 -19.6542 100.843 -88.1732 -20.3667 37.0927 26.5558 20.4527 65.2184 GPRESSAVG: 334800 -30.0458 -14.2142 95.5827 -83.9842 -13.9707 40.5201 15.0942 21.6553 63.4084 TIMING: 334800 CPU: 1063.82, 0.00311209/step Wall: 1063.82, 0.0031121/step, 0.142811 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 334800 3962.9327 20434.8748 14677.2338 254.7792 -202747.1888 2617.9670 110.8776 0.0000 52089.1198 -108599.4038 299.3569 -160688.5236 -108238.1680 298.9021 -217.2571 -189.9933 764352.9618 6.1889 6.4640 PRESSURE: 334840 -208.051 32.6327 -226.712 89.2044 -98.8776 184.656 -237.503 196.5 297.091 GPRESSURE: 334840 -159.199 14.2678 -115.131 88.2336 -85.6621 194.32 -185.687 173.607 316.652 PRESSAVG: 334840 81.8105 26.6548 -35.1336 40.2653 23.5871 41.1799 -61.2961 57.636 -73.7738 GPRESSAVG: 334840 81.8737 24.9123 -29.4981 36.5814 15.8392 44.5155 -41.9786 63.2245 -68.1287 TIMING: 334840 CPU: 1063.95, 0.0031165/step Wall: 1063.95, 0.00311649/step, 0.142978 hours remaining, 239.101562 MB of memory in use. ENERGY: 334840 3888.9794 20577.6245 14585.4576 233.9817 -202926.3813 2919.2355 120.8973 0.0000 52100.4419 -108499.7634 299.4220 -160600.2053 -108151.5606 299.8030 -3.2792 23.9303 764912.7553 10.5413 9.8614 PRESSURE: 334880 96.3645 60.7174 81.1126 154.8 -249.531 -10.3827 91.0013 14.1436 70.5193 GPRESSURE: 334880 168.264 29.3201 23.4951 148.447 -219.225 -8.80362 -88.3168 146.091 70.019 PRESSAVG: 334880 25.1643 33.1821 11.7321 119.885 -63.6849 64.9754 9.91855 74.5189 27.9524 GPRESSAVG: 334880 26.9523 32.149 7.15543 128.886 -57.5373 60.2698 2.53074 68.917 21.0294 TIMING: 334880 CPU: 1064.07, 0.00309746/step Wall: 1064.07, 0.00309746/step, 0.14207 hours remaining, 239.101562 MB of memory in use. ENERGY: 334880 3927.0563 20548.7802 14595.0107 243.2151 -202838.0795 3024.0625 122.6066 0.0000 51967.8331 -108409.5150 298.6599 -160377.3480 -108041.8289 298.8235 -27.5491 6.3526 766473.2476 -3.5227 -3.1852 PRESSURE: 334920 178.399 145.553 -250.597 203.933 358.629 15.9773 -243.793 75.9676 210.042 GPRESSURE: 334920 229.127 115.39 -208.587 93.0723 288.536 35.865 -207.896 20.5288 289.318 PRESSAVG: 334920 155.345 -24.2671 0.400479 59.1148 67.8779 9.50049 13.1169 51.4431 36.8464 GPRESSAVG: 334920 155.855 -26.9071 7.32803 49.5749 61.6901 9.92787 6.00159 58.7776 39.7497 TIMING: 334920 CPU: 1064.19, 0.00309615/step Wall: 1064.19, 0.00309615/step, 0.141975 hours remaining, 239.101562 MB of memory in use. ENERGY: 334920 3904.9607 20642.6140 14692.3391 250.0531 -203292.7092 3212.5826 117.0334 0.0000 52172.0502 -108301.0762 299.8335 -160473.1264 -107939.3739 299.9486 249.0232 268.9937 764635.5256 86.6897 85.7648 PRESSURE: 334960 100.761 129.344 105.388 155.502 -160.07 113.675 28.3288 178.639 0.77229 GPRESSURE: 334960 24.7272 127.984 112.253 183.126 -8.80666 162.999 -45.9175 136.815 15.3454 PRESSAVG: 334960 -22.2298 -5.98361 -0.308807 27.5331 -35.4041 48.6842 -31.9726 124.609 35.474 GPRESSAVG: 334960 -22.2407 -1.87122 4.65946 31.7557 -38.1718 52.6032 -29.308 114.219 38.5476 TIMING: 334960 CPU: 1064.32, 0.0030927/step Wall: 1064.32, 0.0030927/step, 0.141783 hours remaining, 239.101562 MB of memory in use. ENERGY: 334960 3953.2627 20520.2143 14704.6039 231.0919 -203025.0614 3192.6719 119.5694 0.0000 51953.4875 -108350.1600 298.5774 -160303.6475 -108002.6791 299.7841 -19.5122 10.4220 766569.7089 -7.3866 -7.2883 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 335000 -247.471 -2.17312 174.709 36.6204 -77.3942 -187.729 57.7301 -93.0243 183.134 GPRESSURE: 335000 -186.402 -13.0665 210.103 2.54931 -74.9346 -201.291 127.708 -102.091 187.787 PRESSAVG: 335000 -18.9486 -19.4121 131.316 8.61997 -21.7292 58.8359 22.3351 135.68 42.1616 GPRESSAVG: 335000 -15.621 -21.5368 120.762 6.23253 -15.4374 59.0834 28.3245 149.767 32.2829 TIMING: 335000 CPU: 1064.51, 0.00487162/step Wall: 1064.51, 0.00487162/step, 0.223283 hours remaining, 239.101562 MB of memory in use. ENERGY: 335000 3952.6207 20483.3380 14652.5030 271.3076 -203181.3631 3174.1702 123.9381 0.0000 52217.9057 -108305.5800 300.0970 -160523.4857 -107944.3122 299.5975 -47.2438 -24.5166 767171.9073 0.4946 0.4082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 PRESSURE: 335040 -330.098 -154.615 65.2557 -130.872 64.7372 231.341 -38.1011 399.672 106.103 GPRESSURE: 335040 -227.417 -169.03 47.972 -12.1589 97.2845 244.943 40.4078 413.338 56.2195 PRESSAVG: 335040 -115.052 2.46826 123.709 45.577 59.6293 11.8075 9.87223 154.169 13.8896 GPRESSAVG: 335040 -119.383 -2.32495 126.389 50.9063 56.5281 7.74987 13.9516 135.548 21.3179 TIMING: 335040 CPU: 1064.65, 0.00352612/step Wall: 1064.65, 0.00352612/step, 0.161575 hours remaining, 239.101562 MB of memory in use. ENERGY: 335040 3927.4658 20363.7215 14672.0308 240.7578 -202809.2958 3037.5346 124.6078 0.0000 51971.5455 -108471.6319 298.6812 -160443.1775 -108109.6438 298.7977 -53.0859 -24.6378 767220.4218 -13.8445 -13.8455 PRESSURE: 335080 -40.8368 250.954 70.2109 244.431 -3.87034 -358.236 -11.3953 -213.809 33.2318 GPRESSURE: 335080 -58.8791 278.493 18.066 254.139 38.3574 -384.774 -101.787 -102.029 78.0351 PRESSAVG: 335080 -46.3067 -23.7534 3.02105 -17.4384 46.7329 -73.0082 -86.4577 96.9209 -2.70377 GPRESSAVG: 335080 -43.3798 -21.2621 6.49704 -14.9845 42.9292 -77.4333 -103.533 111.387 -1.23691 TIMING: 335080 CPU: 1064.78, 0.00309294/step Wall: 1064.78, 0.00309294/step, 0.141691 hours remaining, 239.101562 MB of memory in use. ENERGY: 335080 3963.5089 20510.5306 14649.0905 269.4882 -203003.6529 2940.3496 123.0578 0.0000 52090.1953 -108457.4321 299.3631 -160547.6274 -108093.1067 298.2326 -3.8251 19.1711 768141.4190 -0.7592 -0.5625 PRESSURE: 335120 -280.162 155.036 69.9837 152.589 -165.103 39.2243 -6.54823 33.7321 8.16392 GPRESSURE: 335120 -226.334 149.792 177.742 22.9915 -205.295 -13.6165 -158.277 4.02505 74.5413 PRESSAVG: 335120 -22.1678 57.3186 99.0719 54.5853 -15.6286 -92.7354 10.5451 -19.2282 -44.3742 GPRESSAVG: 335120 -30.8896 56.086 99.344 48.2392 -14.6437 -87.5266 20.5973 -26.6099 -36.5065 TIMING: 335120 CPU: 1064.9, 0.0030836/step Wall: 1064.9, 0.0030836/step, 0.141229 hours remaining, 239.101562 MB of memory in use. ENERGY: 335120 3933.4225 20405.2609 14687.1289 257.2658 -202886.0777 2929.5952 120.3130 0.0000 51961.7476 -108591.3439 298.6249 -160553.0914 -108232.3434 298.6653 -145.7004 -119.0291 767774.5018 -27.3902 -27.3466 PRESSURE: 335160 337.281 27.5667 -55.7836 6.37022 -262.051 34.2043 -98.9709 -77.6747 -227.838 GPRESSURE: 335160 246.236 172.404 -45.6531 8.83382 -109.533 -19.4115 -95.5501 -5.88296 -210.298 PRESSAVG: 335160 54.8423 -44.4981 56.7043 -60.4764 -195.137 -46.7584 4.29753 -118.787 -22.4824 GPRESSAVG: 335160 61.5876 -40.1203 52.4633 -50.4345 -188.904 -48.6824 1.91937 -121.199 -34.5765 TIMING: 335160 CPU: 1065.02, 0.00309328/step Wall: 1065.02, 0.00309329/step, 0.141638 hours remaining, 239.101562 MB of memory in use. ENERGY: 335160 3960.7093 20415.6545 14690.1123 233.8532 -203178.8312 3117.0214 120.6134 0.0000 51992.5034 -108648.3636 298.8016 -160640.8670 -108289.1268 298.3140 -50.8697 -24.5318 766424.5571 -54.2591 -53.9644 PRESSURE: 335200 38.9797 -111.619 -151.36 -77.5495 274.141 182.727 -154.461 38.2145 17.5632 GPRESSURE: 335200 98.4493 -183.121 -75 -138.343 203.355 110.03 -193.309 69.8819 105.726 PRESSAVG: 335200 -9.55988 24.8949 -76.9182 34.3304 -7.79637 -17.1481 -104.909 -139.644 -15.6334 GPRESSAVG: 335200 -10.0443 23.3169 -82.7669 26.5614 -14.1418 -12.9333 -108.971 -128.141 -9.22807 TIMING: 335200 CPU: 1065.15, 0.00307205/step Wall: 1065.15, 0.00307205/step, 0.140631 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 335200 3866.2651 20384.9273 14669.3724 261.2800 -203095.7571 2916.7900 118.1217 0.0000 52261.5689 -108617.4317 300.3480 -160879.0006 -108250.8498 298.6886 110.2279 135.8433 766296.4092 -10.9965 -11.1381 PRESSURE: 335240 274.552 -76.2208 185.395 -87.8992 -144.773 -296.933 214.61 -345.489 121.208 GPRESSURE: 335240 197.771 77.4144 170.225 -27.0246 1.3783 -211.028 175.198 -294.34 127.752 PRESSAVG: 335240 91.6705 -24.3344 -2.86349 -23.8692 -42.8913 -17.342 16.3997 -118.459 44.6405 GPRESSAVG: 335240 87.0179 -24.7774 2.9078 -24.1288 -32.587 -15.8862 16.4758 -134.932 39.3415 TIMING: 335240 CPU: 1065.27, 0.00310417/step Wall: 1065.27, 0.00310417/step, 0.142068 hours remaining, 239.101562 MB of memory in use. ENERGY: 335240 3915.0074 20394.0614 14769.9416 250.7454 -203142.8664 3107.3272 118.5234 0.0000 52024.5659 -108562.6941 298.9859 -160587.2601 -108200.1885 299.3653 83.6621 108.9671 765506.9894 31.1399 31.2575 PRESSURE: 335280 -487.302 102.346 42.4509 121.764 -297.054 312.444 60.599 313.757 -275.113 GPRESSURE: 335280 -388.087 -134.864 65.4652 48.4536 -337.304 327.931 65.5413 101.147 -260.176 PRESSAVG: 335280 13.4386 -138.875 -72.2347 -128.302 -11.8742 91.1504 -48.0775 68.0761 77.2547 GPRESSAVG: 335280 19.7531 -138.292 -70.1879 -127.973 -17.3289 88.4065 -37.3223 74.5481 76.1065 TIMING: 335280 CPU: 1065.4, 0.00310256/step Wall: 1065.4, 0.00310256/step, 0.141959 hours remaining, 239.101562 MB of memory in use. ENERGY: 335280 3992.5454 20499.0928 14744.5190 240.6911 -203192.2174 2924.6002 112.1137 0.0000 52098.5462 -108580.1089 299.4111 -160678.6551 -108214.7656 298.5351 -353.1562 -328.5224 765879.5204 26.2730 26.1769 PRESSURE: 335320 -102.643 -53.8421 -92.0717 -66.3349 -305.741 -163.044 -134.729 -149.433 -193.697 GPRESSURE: 335320 -46.456 -90.9134 -116.815 31.3068 -239.564 -66.6675 -89.6897 -161.58 -228.069 PRESSAVG: 335320 -27.2004 8.42666 -70.631 11.4164 87.6621 -4.99455 -84.3836 16.8448 -69.0252 GPRESSAVG: 335320 -29.8332 4.7959 -70.4775 13.3115 82.3701 -8.71801 -80.9777 22.5793 -61.8962 TIMING: 335320 CPU: 1065.52, 0.00310536/step Wall: 1065.52, 0.00310536/step, 0.142053 hours remaining, 239.101562 MB of memory in use. ENERGY: 335320 3920.2910 20306.8797 14693.8539 242.6403 -203144.5934 3046.2885 123.4883 0.0000 52137.2921 -108673.8596 299.6337 -160811.1517 -108314.0666 298.9013 -200.6938 -171.3631 767235.5488 -2.8545 -3.1198 PRESSURE: 335360 113.857 52.7719 56.1806 20.9743 66.8453 111.773 36.0938 175.951 23.5445 GPRESSURE: 335360 173.021 -0.599277 15.285 -41.1874 76.1725 19.705 -16.0832 256.267 32.1016 PRESSAVG: 335360 94.1193 32.9217 1.08836 11.0956 -59.3091 62.7929 -30.8816 100.456 36.1399 GPRESSAVG: 335360 94.1231 37.6999 -2.30528 11.627 -58.4521 60.4556 -40.7782 105.234 36.084 TIMING: 335360 CPU: 1065.64, 0.00309117/step Wall: 1065.64, 0.00309117/step, 0.14137 hours remaining, 239.101562 MB of memory in use. ENERGY: 335360 3993.0306 20288.7528 14656.2395 261.7160 -202715.1422 2984.6788 116.5190 0.0000 51718.1534 -108696.0521 297.2249 -160414.2055 -108335.8518 298.0096 68.0824 93.7649 766421.3452 23.6500 23.9183 PRESSURE: 335400 15.3165 165.494 -26.4594 86.9159 -4.90604 147.458 -2.12198 244.208 368.573 GPRESSURE: 335400 104.533 230.782 -43.6528 121.199 56.6355 101.033 -1.03612 178.162 291.708 PRESSAVG: 335400 -41.5796 43.2465 -74.8344 -13.2164 46.4795 -4.0957 -73.7964 78.4253 -85.7679 GPRESSAVG: 335400 -44.175 44.4033 -75.9461 -20.7249 48.5753 1.37408 -67.9674 69.2963 -87.7821 TIMING: 335400 CPU: 1065.77, 0.00308514/step Wall: 1065.77, 0.00308514/step, 0.141059 hours remaining, 239.101562 MB of memory in use. ENERGY: 335400 3982.2999 20250.6938 14733.0614 250.8071 -203148.8241 2940.3037 110.9231 0.0000 52177.3279 -108703.4071 299.8638 -160880.7350 -108338.2513 297.9307 126.3278 150.9587 765624.2389 -26.9560 -27.7939 PRESSURE: 335440 -12.7535 14.5158 -178.907 -40.7244 168.285 -114.904 -131.786 -39.9638 -238.647 GPRESSURE: 335440 13.5591 82.2029 -190.421 -145.037 151.65 -55.4375 -204.711 -172.556 -185.33 PRESSAVG: 335440 14.6584 84.9932 -31.0738 11.0446 -22.812 80.457 8.95224 161.552 26.114 GPRESSAVG: 335440 16.2797 91.1809 -37.7273 13.5089 -21.5303 77.4766 6.33564 157.149 24.4264 TIMING: 335440 CPU: 1065.89, 0.0030951/step Wall: 1065.89, 0.00309511/step, 0.141481 hours remaining, 239.101562 MB of memory in use. ENERGY: 335440 3876.9952 20341.8485 14668.3255 241.3897 -202968.0229 3005.4334 116.0719 0.0000 52013.3491 -108704.6096 298.9214 -160717.9587 -108344.7386 298.9797 -27.7049 -6.7070 766086.6486 5.9868 6.3920 PRESSURE: 335480 6.29577 -101.16 -58.5317 -92.0598 -377.243 14.6845 10.8503 -29.3305 452.626 GPRESSURE: 335480 3.94519 -116.951 -21.2823 -5.61717 -279.038 -66.0318 67.0187 39.1829 434.594 PRESSAVG: 335480 96.3384 -8.00841 -212.65 -32.4221 -34.6099 -77.7415 -153.436 -56.7805 13.0724 GPRESSAVG: 335480 95.044 -14.1724 -206.34 -34.6385 -32.6955 -78.2407 -148.383 -48.9592 11.3479 TIMING: 335480 CPU: 1066.01, 0.00308727/step Wall: 1066.01, 0.00308726/step, 0.141088 hours remaining, 239.101562 MB of memory in use. ENERGY: 335480 3928.6028 20404.3984 14652.5298 232.2196 -202997.9406 3083.8052 111.5571 0.0000 51847.8291 -108736.9985 297.9702 -160584.8277 -108376.0478 298.2796 27.2261 53.1668 766313.8623 24.9337 24.5655 PRESSURE: 335520 42.3622 -168.1 -138.526 -84.1975 -36.8541 124.9 -85.7622 14.1729 80.8236 GPRESSURE: 335520 84.7881 -246.336 -167.617 -125.084 7.50735 136.227 64.6765 -13.2312 70.3942 PRESSAVG: 335520 49.1433 19.2493 -7.70318 69.8852 15.6719 93.1233 59.6436 15.7847 -36.1679 GPRESSAVG: 335520 46.4223 22.4835 -7.6762 69.5934 13.7666 96.6163 57.3543 9.31697 -31.0445 TIMING: 335520 CPU: 1066.14, 0.00308704/step Wall: 1066.14, 0.00308704/step, 0.141044 hours remaining, 239.101562 MB of memory in use. ENERGY: 335520 3949.9623 20318.3446 14637.7476 233.9338 -203312.6068 3263.3246 129.6637 0.0000 51984.5135 -108795.1167 298.7557 -160779.6302 -108424.8524 299.1311 28.7772 54.2299 765616.0233 9.5491 9.7148 PRESSURE: 335560 -302.608 -15.1593 -114.402 43.2928 -5.17481 131.236 -54.2512 71.8636 181.037 GPRESSURE: 335560 -286.781 -63.9704 -10.3872 117.754 71.149 197.927 -133.322 -125.153 169.011 PRESSAVG: 335560 -70.4239 -100.065 -95.396 -24.9104 63.1997 88.7166 -46.7255 -1.56672 11.2087 GPRESSAVG: 335560 -65.4148 -99.1838 -90.9883 -16.0033 65.9561 91.6505 -48.7496 -0.438972 3.56351 TIMING: 335560 CPU: 1066.26, 0.00308816/step Wall: 1066.26, 0.00308816/step, 0.14106 hours remaining, 239.101562 MB of memory in use. ENERGY: 335560 3914.5250 20347.2190 14717.1507 265.9746 -203059.6922 2965.5472 125.5091 0.0000 52049.0579 -108674.7087 299.1267 -160723.7666 -108306.5000 297.7567 -42.2488 -15.5404 766024.4529 1.3282 1.3683 PRESSURE: 335600 99.696 93.624 -148.264 169.807 228.764 59.0119 -100.037 -11.6838 -1.27891 GPRESSURE: 335600 96.4058 26.5771 -127.116 18.9968 298.227 97.1357 -11.8595 27.116 -0.0669831 PRESSAVG: 335600 -113.953 -149.75 51.5314 -82.9825 46.372 65.9263 113.601 2.98336 3.20895 GPRESSAVG: 335600 -116.905 -155.489 43.1019 -92.7909 47.6968 65.8646 116.065 -2.99466 5.72936 TIMING: 335600 CPU: 1066.38, 0.00307566/step Wall: 1066.38, 0.00307566/step, 0.140455 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 335600 4044.0003 20424.3886 14738.4909 232.5055 -203352.1970 3319.2794 117.9061 0.0000 51886.9363 -108588.6899 298.1949 -160475.6262 -108242.9048 299.1808 109.0604 131.5220 766039.1306 -21.4573 -21.1595 PRESSURE: 335640 -133.655 -176.488 140.95 -157.632 -23.2024 123.088 153.325 110.948 365.855 GPRESSURE: 335640 -122.308 -107.274 102.983 -155.267 -42.4857 59.2238 196.768 249.599 459.267 PRESSAVG: 335640 25.0388 -74.1894 31.1597 -23.7574 63.346 14.7903 68.8263 -26.5934 116.762 GPRESSAVG: 335640 24.0113 -74.0077 35.6128 -19.7407 60.3964 14.846 70.8352 -14.0909 121.57 TIMING: 335640 CPU: 1066.51, 0.00309612/step Wall: 1066.51, 0.00309612/step, 0.141355 hours remaining, 239.101562 MB of memory in use. ENERGY: 335640 3993.7237 20519.3472 14662.2950 230.6738 -203083.1426 3248.3713 105.4660 0.0000 51784.4612 -108538.8045 297.6060 -160323.2657 -108186.0877 298.8641 69.6660 98.1579 765391.1560 68.3824 68.6591 PRESSURE: 335680 -210.435 129.033 157.969 161.167 -215.696 -3.03507 123.047 35.4658 128.673 GPRESSURE: 335680 -124.674 66.5875 101.673 86.642 -216.636 42.794 132.13 -69.4075 101.862 PRESSAVG: 335680 -70.7232 -56.9368 3.56447 -30.5216 127.965 -13.9291 -14.4398 2.05062 7.43112 GPRESSAVG: 335680 -69.0655 -60.0196 8.7181 -26.1142 127.955 -10.658 -23.8465 -6.97283 4.76752 TIMING: 335680 CPU: 1066.63, 0.00308277/step Wall: 1066.63, 0.00308277/step, 0.140712 hours remaining, 239.101562 MB of memory in use. ENERGY: 335680 3975.6721 20412.5799 14711.5425 248.0488 -203232.4851 3305.1578 109.5694 0.0000 51898.7381 -108571.1765 298.2628 -160469.9146 -108224.6078 298.9595 -99.1525 -79.8161 765410.8739 21.5576 21.2190 PRESSURE: 335720 -248.842 -165.091 3.6075 -149.626 -296.369 -13.5287 -30.0254 28.5578 354.802 GPRESSURE: 335720 -262.025 -120.065 -10.3987 -69.2037 -154.864 9.49225 120.751 -38.9918 319.724 PRESSAVG: 335720 -3.99849 11.3609 77.879 30.8283 -1.93511 39.9812 41.0872 89.6056 -18.4839 GPRESSAVG: 335720 4.74944 14.5092 71.1258 30.9251 -4.73684 34.551 48.672 90.2289 -24.2996 TIMING: 335720 CPU: 1066.75, 0.00308037/step Wall: 1066.75, 0.00308037/step, 0.140568 hours remaining, 239.101562 MB of memory in use. ENERGY: 335720 3921.4111 20343.0917 14723.3765 243.0400 -203009.1408 3080.1111 112.7245 0.0000 52070.0310 -108515.3548 299.2472 -160585.3859 -108160.9761 299.5451 -63.4698 -32.3884 764999.6860 -8.1392 -8.0957 PRESSURE: 335760 328.792 -150.841 126.228 -197.505 218.203 -141.104 51.1738 -110.451 512.854 GPRESSURE: 335760 383.036 -240.472 180.884 -272.557 177.425 -130.103 10.9946 -95.329 549.597 PRESSAVG: 335760 -0.768357 -26.773 14.3317 -42.7172 -103.14 -49.1638 -37.2444 -15.6183 -15.6825 GPRESSAVG: 335760 -12.7226 -23.4754 14.95 -49.2205 -96.9927 -51.4773 -39.1932 -21.402 -10.3405 TIMING: 335760 CPU: 1066.88, 0.00310192/step Wall: 1066.88, 0.00310192/step, 0.141516 hours remaining, 239.101562 MB of memory in use. ENERGY: 335760 3975.8723 20330.5861 14723.2755 243.8800 -203371.9708 3247.4487 110.0337 0.0000 52201.2412 -108539.6333 300.0013 -160740.8746 -108183.6437 299.2452 353.2831 370.0192 765021.7589 -39.8635 -40.0186 PRESSURE: 335800 53.8503 -109.982 170.939 -226.191 89.4445 -50.2734 117.658 31.6824 -19.5173 GPRESSURE: 335800 -2.04115 -54.0648 83.4629 -142.685 197.44 -89.1216 135.947 92.4533 13.1427 PRESSAVG: 335800 -121.426 13.185 50.4108 -59.1359 -20.2698 -10.4379 -19.8488 42.8136 17.4274 GPRESSAVG: 335800 -116.915 13.4875 48.8177 -50.9466 -26.6895 -13.1934 -13.9736 56.1282 19.1593 TIMING: 335800 CPU: 1067, 0.00310602/step Wall: 1067, 0.00310602/step, 0.141669 hours remaining, 239.101562 MB of memory in use. ENERGY: 335800 3961.9495 20471.4488 14640.7440 261.1333 -202988.7440 2977.6107 113.0260 0.0000 51995.1676 -108567.6641 298.8169 -160562.8318 -108207.2695 299.1204 41.2592 69.5137 766628.0768 -41.4228 -41.4816 PRESSURE: 335840 -210.777 353.38 -91.9413 222.274 -395.634 28.0327 -144.819 98.6526 40.4575 GPRESSURE: 335840 -128.259 341.445 -96.0377 88.3008 -408.768 49.0548 -151.886 39.9815 36.6245 PRESSAVG: 335840 47.9673 109.88 -69.3394 -24.72 -33.1965 -141.376 -121.753 -56.0096 -40.5377 GPRESSAVG: 335840 38.1506 100.695 -68.1677 -25.921 -24.5484 -134.546 -129.129 -67.7366 -37.4406 TIMING: 335840 CPU: 1067.13, 0.00310353/step Wall: 1067.13, 0.00310353/step, 0.141521 hours remaining, 239.101562 MB of memory in use. ENERGY: 335840 3978.9893 20497.2513 14676.0116 246.3389 -202903.1934 3048.8885 109.6279 0.0000 51729.8626 -108616.2233 297.2922 -160346.0859 -108265.7148 298.6682 -188.6512 -166.8007 766132.7164 -8.5890 -7.9461 PRESSURE: 335880 182.29 -28.8113 -128.786 -101.998 -158.361 145.217 -148.122 178.358 -222.79 GPRESSURE: 335880 120.333 -12.5307 -76.1224 -8.16849 -65.2843 174.38 -245.53 80.9662 -171.427 PRESSAVG: 335880 -6.10978 135.384 -143.637 34.9678 -78.4755 -83.5621 -187.352 -32.2966 21.3666 GPRESSAVG: 335880 5.87389 130.643 -143.314 36.5052 -89.0571 -87.4966 -182.456 -24.6622 19.2751 TIMING: 335880 CPU: 1067.25, 0.00309372/step Wall: 1067.25, 0.00309371/step, 0.141039 hours remaining, 239.101562 MB of memory in use. ENERGY: 335880 3919.9850 20323.3082 14693.8384 232.3957 -203086.9630 3186.7217 117.0700 0.0000 51929.1629 -108684.4813 298.4376 -160613.6441 -108326.5810 298.3035 -66.2869 -38.7925 766114.0358 -21.0729 -21.3027 PRESSURE: 335920 -99.2095 175.205 131.804 182.679 -119.756 162.138 175.374 155.053 -624.572 GPRESSURE: 335920 -63.6362 78.3199 201.588 197.637 -82.4434 105.94 202.27 208.359 -604.173 PRESSAVG: 335920 37.3965 67.2074 -5.69528 32.2266 -81.2267 28.72 4.15689 32.9412 24.0702 GPRESSAVG: 335920 36.7363 80.7234 -1.0591 26.5689 -76.7105 25.3477 2.39 41.6466 21.5939 TIMING: 335920 CPU: 1067.37, 0.00309094/step Wall: 1067.37, 0.00309095/step, 0.140879 hours remaining, 239.101562 MB of memory in use. ENERGY: 335920 3967.2940 20177.1043 14725.3101 264.6716 -202849.8809 2863.2789 114.4398 0.0000 51977.9180 -108759.8641 298.7178 -160737.7822 -108392.0471 297.9176 -281.1791 -250.0841 767038.8413 -6.5867 -6.1268 PRESSURE: 335960 -165.963 -175.412 -12.6725 -124.124 -151.254 212.29 -17.1354 175.695 160.303 GPRESSURE: 335960 -139.751 -119.697 -71.775 -128.179 -169.034 272.741 58.6076 380.5 209.995 PRESSAVG: 335960 143.552 16.1293 -12.6082 54.3072 -85.7488 32.5514 15.8137 17.5871 -27.9618 GPRESSAVG: 335960 148.258 20.031 -9.09136 60.0562 -89.6051 39.1421 5.59065 10.3928 -31.2864 TIMING: 335960 CPU: 1067.5, 0.00307038/step Wall: 1067.5, 0.00307038/step, 0.139907 hours remaining, 239.101562 MB of memory in use. ENERGY: 335960 3935.8300 20539.6806 14674.1211 236.0065 -203214.7320 3080.5011 109.4450 0.0000 51780.6805 -108858.4673 297.5843 -160639.1478 -108499.0008 297.8101 -52.3049 -32.9300 766288.0320 9.9471 9.1223 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: 336000 128.389 -68.8152 253.292 -12.4735 518.86 2.74613 236.631 -57.7826 416.387 GPRESSURE: 336000 189.017 -137.051 283.352 -64.7819 528.172 -47.87 266.039 -0.300672 427.292 PRESSAVG: 336000 -32.7573 41.5386 -13.0447 96.3922 7.44258 38.3853 -21.4905 -0.864705 39.097 GPRESSAVG: 336000 -35.4782 33.0584 -21.0227 91.3871 7.87518 37.6276 -13.5242 -2.39858 42.9566 TIMING: 336000 CPU: 1067.67, 0.00442086/step Wall: 1067.67, 0.00442085/step, 0.201394 hours remaining, 239.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 336000 3929.6475 20434.3616 14664.1282 257.7517 -203197.7942 3299.2695 116.6574 0.0000 51736.8472 -108759.1311 297.3324 -160495.9783 -108414.1633 298.0676 354.5452 381.4939 765415.5316 4.5941 5.1179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 336000 PRESSURE: 336040 371.659 -97.9198 -57.8875 -49.0793 1.97716 107.273 -49.6195 -39.5019 316.307 GPRESSURE: 336040 393.457 -129.403 -112.098 0.186362 30.6108 159.395 -47.1718 -53.0704 326.776 PRESSAVG: 336040 -75.9974 -42.3658 35.4501 13.959 107.712 88.4786 16.687 -20.3929 36.3557 GPRESSAVG: 336040 -76.3332 -39.4882 30.0217 11.9606 107.8 93.2655 21.7991 -23.3681 34.6009 TIMING: 336040 CPU: 1067.81, 0.00340922/step Wall: 1067.81, 0.00340923/step, 0.155271 hours remaining, 239.101562 MB of memory in use. ENERGY: 336040 3930.6802 20398.1929 14691.4474 234.7571 -203261.2919 3348.4208 107.9593 0.0000 51864.0588 -108685.7754 298.0635 -160549.8343 -108330.2379 298.4242 229.9812 250.2811 765816.5096 22.6900 22.0224 PRESSURE: 336080 84.0376 87.1052 -28.876 86.1014 -79.4394 197.957 29.7461 115.568 158.69 GPRESSURE: 336080 128.208 44.9149 10.9577 134.487 -13.445 95.1197 41.7781 183.842 143.111 PRESSAVG: 336080 45.947 -4.28092 -65.9099 20.5315 43.4004 48.8861 -29.9494 -72.9617 45.117 GPRESSAVG: 336080 47.3195 -7.04882 -65.8593 30.4803 43.372 44.9843 -32.4588 -65.8839 44.2677 TIMING: 336080 CPU: 1067.93, 0.00310528/step Wall: 1067.93, 0.00310528/step, 0.141394 hours remaining, 239.101562 MB of memory in use. ENERGY: 336080 4012.4865 20351.6901 14656.2010 250.2801 -203112.8087 3233.8329 114.3595 0.0000 51881.3620 -108612.5966 298.1629 -160493.9586 -108262.5922 297.5087 54.4293 85.9581 765805.0167 44.8215 44.9864 PRESSURE: 336120 14.6228 -56.8406 106.044 -123.152 -213.398 -79.6277 149.141 -65.7842 -49.6176 GPRESSURE: 336120 -41.8054 44.0654 21.7075 -91.6097 -175.786 57.2964 192.458 49.0052 47.2129 PRESSAVG: 336120 -89.9973 12.9003 -47.3859 -18.9727 56.3397 82.091 -8.20823 53.9939 -44.277 GPRESSAVG: 336120 -90.5907 18.1973 -41.1074 -22.1216 60.9038 87.1912 -15.2634 42.0767 -45.585 TIMING: 336120 CPU: 1068.06, 0.00307452/step Wall: 1068.06, 0.00307452/step, 0.139959 hours remaining, 239.101562 MB of memory in use. ENERGY: 336120 3939.2857 20405.8957 14638.6036 248.6493 -202960.6437 2993.4282 109.0798 0.0000 51995.4074 -108630.2939 298.8183 -160625.7013 -108269.1348 297.7668 -82.7977 -56.7927 766697.9571 -25.9782 -25.0906 PRESSURE: 336160 6.48329 235.72 -201.214 154.082 357.037 -0.0476325 -159.411 62.4089 317.263 GPRESSURE: 336160 115.909 215.147 -246.783 215.599 292.477 137.6 -67.0543 -12.7243 329.09 PRESSAVG: 336160 -95.1797 98.563 -65.2193 20.4231 14.6702 -8.2925 -17.47 38.2326 66.0613 GPRESSAVG: 336160 -95.591 97.3552 -67.5755 10.995 11.4007 -21.2925 -9.07159 47.583 69.0214 TIMING: 336160 CPU: 1068.18, 0.00308866/step Wall: 1068.18, 0.00308866/step, 0.140569 hours remaining, 239.101562 MB of memory in use. ENERGY: 336160 3926.0838 20382.2481 14693.4814 236.8557 -203287.9008 3316.2461 105.4027 0.0000 51966.9006 -108660.6824 298.6545 -160627.5831 -108295.8762 298.2078 226.9280 245.8255 765498.8968 -4.8161 -5.0563 PRESSURE: 336200 71.3457 28.3836 -92.6253 -77.8636 -111.66 346.975 -63.0358 330.644 120.177 GPRESSURE: 336200 95.3272 -49.9291 -180.377 -49.5773 -0.643497 353.132 23.9023 230.346 65.9174 PRESSAVG: 336200 97.5284 5.25021 -55.5298 -92.8456 -103.877 61.9677 -13.4227 87.9283 -29.103 GPRESSAVG: 336200 98.4377 1.54286 -57.2137 -93.6766 -104.772 66.3217 -18.6569 87.2886 -27.7627 TIMING: 336200 CPU: 1068.3, 0.00308266/step Wall: 1068.3, 0.00308266/step, 0.140261 hours remaining, 239.101562 MB of memory in use. ENERGY: 336200 4003.9396 20558.2000 14729.5205 246.4117 -203233.2017 3112.5114 109.9818 0.0000 51879.8362 -108592.8005 298.1541 -160472.6368 -108232.5550 298.3722 26.6207 53.5337 765586.1449 -11.8171 -11.3657 PRESSURE: 336240 164.09 138.898 -84.2663 79.6231 175.514 351.945 -91.8534 259.033 -107.292 GPRESSURE: 336240 194.442 116.068 -128.969 45.5199 197.184 356.696 -100.995 253.264 -81.4165 PRESSAVG: 336240 124.527 149.171 2.83564 68.4499 -83.6671 142.139 13.1551 78.9795 -40.1505 GPRESSAVG: 336240 122.485 161.594 0.6065 67.9601 -84.8647 140.289 10.6118 76.1708 -36.5989 TIMING: 336240 CPU: 1068.43, 0.0030752/step Wall: 1068.43, 0.0030752/step, 0.139887 hours remaining, 239.101562 MB of memory in use. ENERGY: 336240 3921.6572 20339.2512 14704.8579 258.5709 -203172.4871 3245.5949 114.7873 0.0000 51852.1794 -108735.5883 297.9952 -160587.7678 -108378.1984 297.8990 77.4370 103.4032 765683.0832 0.2363 0.3405 PRESSURE: 336280 45.0697 -53.4212 46.5497 -114.004 188.791 39.005 -16.9144 -135.008 688.103 GPRESSURE: 336280 130.938 10.3317 88.37 -141.473 239.605 -76.208 2.47257 -25.6459 617.4 PRESSAVG: 336280 128.372 -88.9711 -12.058 -146.499 -81.1346 218.524 -53.6941 84.6493 -24.7412 GPRESSAVG: 336280 135.648 -97.1151 -6.16749 -147.461 -80.6476 217.072 -52.7639 98.542 -30.822 TIMING: 336280 CPU: 1068.55, 0.0031137/step Wall: 1068.55, 0.0031137/step, 0.141604 hours remaining, 239.101562 MB of memory in use. ENERGY: 336280 3946.7794 20300.7042 14665.2471 227.7593 -203355.6528 3343.3084 123.2079 0.0000 51982.3401 -108766.3063 298.7432 -160748.6464 -108414.2266 298.3142 307.3214 329.3140 763798.6493 7.4988 8.0596 LDB: ============= START OF LOAD BALANCING ============== 1081.75 LDB: ============== END OF LOAD BALANCING =============== 1081.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1081.75 PRESSURE: 336320 35.396 40.4489 -32.8736 -11.2315 -253.236 180.696 -120.857 17.7881 73.3271 GPRESSURE: 336320 92.0808 -0.928379 -23.1767 -3.55072 -206.44 62.8306 -88.6689 71.5249 67.5658 PRESSAVG: 336320 51.7496 3.00081 1.72372 -53.9794 -20.5877 106.332 -85.9783 -57.7348 10.1996 GPRESSAVG: 336320 40.4634 5.10175 3.19835 -36.7837 -14.1964 107.828 -83.8429 -78.1808 14.7299 TIMING: 336320 CPU: 1068.68, 0.00311907/step Wall: 1068.68, 0.00311907/step, 0.141814 hours remaining, 238.960938 MB of memory in use. ENERGY: 336320 3942.9385 20396.3499 14717.0016 249.8522 -203055.1583 3033.9895 111.0392 0.0000 51937.4453 -108666.5421 298.4852 -160603.9874 -108297.0885 298.6193 -48.1711 -15.5977 764892.5824 13.7872 13.6657 PRESSURE: 336360 112.981 -57.5216 126.47 -116.167 181.516 55.9211 115.024 -56.3327 71.3255 GPRESSURE: 336360 183.094 -140.704 93.5178 -140.119 152.584 114.367 51.7544 -3.57127 83.9169 PRESSAVG: 336360 24.3288 -74.5181 51.638 -129.492 -34.5889 157.891 7.09506 22.2913 -15.0428 GPRESSAVG: 336360 30.9387 -74.9846 48.6457 -144.306 -42.4055 162.012 -1.65491 34.5797 -14.1245 TIMING: 336360 CPU: 1068.8, 0.00307322/step Wall: 1068.8, 0.00307321/step, 0.139695 hours remaining, 239.031250 MB of memory in use. ENERGY: 336360 3961.4592 20358.9274 14700.4492 262.7282 -203265.5343 3120.6999 110.9179 0.0000 52049.9596 -108700.3929 299.1318 -160750.3525 -108334.8466 298.8505 121.9408 139.8652 764541.6992 -8.4343 -8.5305 LDB: ============= START OF LOAD BALANCING ============== 1082.06 LDB: Largest compute 6987 load 0.029485 is 15.0% of average load 0.196039 LDB: Average compute 0.004389 is 2.2% of average load 0.196039 LDB: TIME 1082.06 LOAD: AVG 0.196039 MAX 0.2203 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.086 MB LDB: TIME 1082.06 LOAD: AVG 0.196039 MAX 0.2203 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.086 MB LDB: TIME 1082.06 LOAD: AVG 0.196039 MAX 0.214802 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.086 MB LDB: ============== END OF LOAD BALANCING =============== 1082.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1082.07 PRESSURE: 336400 352.691 -83.7359 -113.014 -121.913 147.588 -101.981 12.0083 -133.906 78.4791 GPRESSURE: 336400 255.124 -90.0194 -125.83 -112.887 296.674 -166.036 -24.8402 -54.7369 103.182 PRESSAVG: 336400 -14.7479 -4.84453 -97.4802 -56.8391 35.226 -55.2865 -37.8874 -135.441 -7.36851 GPRESSAVG: 336400 -22.2443 -5.75753 -102.235 -49.6838 42.1697 -65.5811 -24.3427 -131.156 -7.85961 TIMING: 336400 CPU: 1068.94, 0.00339136/step Wall: 1068.94, 0.00339136/step, 0.154119 hours remaining, 237.097656 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: 336400 3911.6810 20501.0123 14702.2787 251.1780 -203375.2743 3219.8023 110.3748 0.0000 51959.2274 -108719.7199 298.6104 -160678.9472 -108372.0115 298.7040 192.9192 218.3271 764158.2519 4.3698 4.0219 PRESSURE: 336440 -351.78 -105.911 67.5979 -77.8067 -233.918 -90.4248 216.675 -30.9557 -412.748 GPRESSURE: 336440 -277.062 18.9925 142.863 -227.393 -252.055 -52.1659 106.721 -1.15548 -389.877 PRESSAVG: 336440 3.6056 -94.6345 -20.4068 -93.622 6.8307 8.79415 122.8 31.9425 20.4148 GPRESSAVG: 336440 12.2643 -88.665 -18.1512 -106.247 0.0181999 16.5316 126.436 26.1536 19.1064 TIMING: 336440 CPU: 1069.06, 0.00310267/step Wall: 1069.06, 0.00310267/step, 0.140965 hours remaining, 237.097656 MB of memory in use. ENERGY: 336440 3965.2164 20439.6323 14662.7332 239.0439 -202781.5705 2793.1985 110.0714 0.0000 51712.8032 -108858.8715 297.1942 -160571.6748 -108498.3689 297.8640 -332.8151 -306.3314 765701.8060 10.2837 10.4630 PRESSURE: 336480 -245.782 197.427 -208.189 235.751 -286.372 -246.907 -115.274 -122.325 -372.64 GPRESSURE: 336480 -259.676 241.277 -70.5871 225.755 -182.072 -137.405 -96.567 -54.9359 -390.172 PRESSAVG: 336480 18.6112 -13.6722 -117.13 25.0589 -41.2562 -48.6402 12.9788 40.3999 -19.6082 GPRESSAVG: 336480 15.1186 -21.7782 -119.908 32.4549 -35.4389 -55.9268 17.1125 37.8497 -22.2435 TIMING: 336480 CPU: 1069.18, 0.00307054/step Wall: 1069.18, 0.00307054/step, 0.139471 hours remaining, 237.097656 MB of memory in use. ENERGY: 336480 4029.5576 20274.9634 14674.2991 231.3712 -202739.8275 2806.9000 108.6176 0.0000 51812.4235 -108801.6951 297.7667 -160614.1186 -108435.2482 297.1841 -301.5982 -277.3066 765984.6729 -14.0844 -14.1879 PRESSURE: 336520 -8.36809 -67.9075 171.322 27.4199 -296.499 4.88881 226.3 228.21 -297.985 GPRESSURE: 336520 -21.9905 -185.862 124.506 72.331 -248.62 -71.7511 202.162 301.88 -257.856 PRESSAVG: 336520 -35.5078 -81.8288 16.0699 -15.9238 -33.3412 -183.102 86.7207 -20.2333 73.4915 GPRESSAVG: 336520 -40.1069 -88.4491 26.9952 -9.88726 -32.3947 -175.232 67.8777 -19.0439 78.1009 TIMING: 336520 CPU: 1069.31, 0.00307437/step Wall: 1069.31, 0.00307437/step, 0.13961 hours remaining, 237.097656 MB of memory in use. ENERGY: 336520 3916.9322 20483.4500 14638.4206 253.8140 -202793.6850 2829.9623 116.9642 0.0000 51709.4356 -108844.7060 297.1748 -160554.1416 -108482.6490 297.5208 -200.9506 -176.1557 766419.0090 1.5475 1.8664 PRESSURE: 336560 -41.3492 -3.99381 -226.751 87.4171 -104.443 -160.231 -238.917 85.1564 -111.133 GPRESSURE: 336560 -26.1879 -101.829 -223.032 219.207 -11.552 -249.083 -249.509 43.272 -135.313 PRESSAVG: 336560 108.566 -47.2298 -63.1595 52.944 -113.824 -158.642 -47.3883 94.2781 49.5506 GPRESSAVG: 336560 118.297 -40.2842 -60.8835 54.835 -119.456 -159.303 -48.0116 93.9338 44.7512 TIMING: 336560 CPU: 1069.43, 0.00307223/step Wall: 1069.43, 0.00307223/step, 0.139479 hours remaining, 237.097656 MB of memory in use. ENERGY: 336560 3985.3024 20299.2442 14617.4201 259.2959 -202727.2703 2928.3958 119.2223 0.0000 51834.0625 -108684.3271 297.8911 -160518.3896 -108325.8117 297.8605 -85.6417 -57.6843 765473.8168 14.7640 14.5310 PRESSURE: 336600 233.358 -60.73 27.3102 -30.8914 134.033 83.0017 -59.5421 248.466 71.3623 GPRESSURE: 336600 226.87 -122.187 115.494 105.341 175.012 37.5779 -235.22 137.197 110.042 PRESSAVG: 336600 -41.4405 -140.231 -90.1146 -74.4535 -18.5885 -123.282 -138.646 74.7444 -51.9494 GPRESSAVG: 336600 -38.9701 -136.132 -100.399 -80.8424 -13.6625 -115.713 -128.667 65.1648 -56.4841 TIMING: 336600 CPU: 1069.55, 0.00308347/step Wall: 1069.55, 0.00308347/step, 0.139955 hours remaining, 237.097656 MB of memory in use. ENERGY: 336600 4034.5999 20412.2839 14692.5182 247.6599 -203386.0136 3236.0067 111.5330 0.0000 52079.4549 -108571.9571 299.3013 -160651.4120 -108223.4224 298.0907 146.2510 170.6413 764637.4809 -37.3261 -36.3722 PRESSURE: 336640 -95.6205 -49.2888 -116.678 -84.4356 163.062 -171.914 -238.075 -219.03 346.584 GPRESSURE: 336640 -77.4133 39.3134 -81.5126 -180.959 233.271 -142.797 -295.744 -121.636 358.319 PRESSAVG: 336640 -28.5167 -119.668 -41.3452 -130.248 4.43392 -62.4213 -149.376 6.0688 -39.1341 GPRESSAVG: 336640 -33.3253 -118.635 -41.2487 -129.408 0.547424 -66.8386 -144.843 7.14902 -32.3005 TIMING: 336640 CPU: 1069.68, 0.00312439/step Wall: 1069.68, 0.00312439/step, 0.141778 hours remaining, 237.097656 MB of memory in use. ENERGY: 336640 4099.6704 20358.6797 14720.0530 248.3518 -203038.5477 3295.6582 109.2993 0.0000 51768.6845 -108438.1507 297.5153 -160206.8352 -108084.1849 298.8391 138.0086 171.3923 764571.4546 -21.0723 -21.6928 PRESSURE: 336680 69.5609 -110.032 100.067 -158.126 -13.1587 301.515 -18.5959 147.214 188.59 GPRESSURE: 336680 85.2888 -68.1284 113.843 -231.487 -24.5869 217.192 57.6822 157.405 247.57 PRESSAVG: 336680 2.46253 -54.4838 45.0255 -95.853 -26.9151 87.776 -77.0659 -25.8633 51.7591 GPRESSAVG: 336680 -2.72468 -56.3659 54.9857 -101.235 -17.644 91.7805 -88.7108 -28.1937 49.3094 TIMING: 336680 CPU: 1069.8, 0.00307992/step Wall: 1069.8, 0.00307992/step, 0.139726 hours remaining, 237.097656 MB of memory in use. ENERGY: 336680 4058.3474 20558.7213 14645.5546 250.8782 -203151.1753 3182.6719 116.5475 0.0000 51817.0891 -108521.3654 297.7935 -160338.4545 -108179.1734 299.2426 81.6640 102.7574 765347.0869 9.1022 9.6469 PRESSURE: 336720 145.186 -84.0296 50.0807 -92.8886 -86.3493 38.6478 -24.6938 -192.437 -309.291 GPRESSURE: 336720 152.271 -14.9023 114.606 -41.6066 -16.6116 91.8035 -1.39276 -236.807 -307.668 PRESSAVG: 336720 57.4243 -95.8095 40.3198 -131.633 -107.05 68.6437 -55.0021 -132.005 21.1967 GPRESSAVG: 336720 59.2967 -101.757 34.5736 -122.854 -111.985 63.1977 -50.2067 -116.622 22.8244 TIMING: 336720 CPU: 1069.92, 0.00308718/step Wall: 1069.92, 0.00308718/step, 0.140021 hours remaining, 237.097656 MB of memory in use. ENERGY: 336720 3926.6791 20576.0332 14645.1339 258.2941 -202567.8535 2697.1937 114.1561 0.0000 51776.6043 -108573.7591 297.5609 -160350.3633 -108224.4665 298.8127 -83.4849 -57.3359 764902.8984 -9.4764 -9.9548 PRESSURE: 336760 160.069 -207.518 153.088 -161.329 -38.889 189.509 240.72 -19.7779 -112.198 GPRESSURE: 336760 269.998 -261.467 127.806 -120.835 -62.7269 223.389 227.57 -110.424 -109.933 PRESSAVG: 336760 25.8101 -45.1472 31.6372 -19.6638 -6.71336 114.418 40.5201 -113.119 -31.7853 GPRESSAVG: 336760 32.625 -39.164 31.0687 -15.2971 -13.6793 100.969 41.745 -108.504 -31.0415 TIMING: 336760 CPU: 1070.05, 0.00310848/step Wall: 1070.05, 0.00310848/step, 0.140952 hours remaining, 237.097656 MB of memory in use. ENERGY: 336760 4068.9144 20443.3782 14687.2668 235.0856 -203008.3033 3058.3886 114.2323 0.0000 51750.4732 -108650.5642 297.4107 -160401.0374 -108288.6764 297.9772 2.9943 32.4461 763862.9355 -4.2295 -4.0319 PRESSURE: 336800 -110.995 -204.323 -330.938 -184.863 223.844 -17.1485 -119.15 -175.853 -74.0889 GPRESSURE: 336800 -84.0195 -157.873 -212.769 -134.14 247.249 25.0391 -85.1786 -204.788 -61.1315 PRESSAVG: 336800 173.863 -128.515 -35.3978 -89.6341 -118.415 148.657 121.824 -46.1017 14.5599 GPRESSAVG: 336800 173.091 -128.399 -38.6496 -97.7875 -119.798 158.75 115.963 -47.6249 17.2571 TIMING: 336800 CPU: 1070.17, 0.00311474/step Wall: 1070.17, 0.00311474/step, 0.141202 hours remaining, 237.097656 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: 336800 3932.5500 20471.8221 14728.0163 243.7312 -203101.9234 2974.4395 114.1543 0.0000 51917.2799 -108719.9301 298.3693 -160637.2100 -108370.3832 298.6904 12.9200 34.0328 763946.1720 23.3359 23.5167 PRESSURE: 336840 228.168 17.741 -8.69459 -0.371255 -150.447 -169.641 207.769 -187.66 319.329 GPRESSURE: 336840 325.222 54.802 -25.5607 -44.814 -125.164 -216.064 156.183 -46.5802 280.783 PRESSAVG: 336840 109.637 -24.2413 -187.224 -25.8319 -83.8563 -5.92985 47.1344 -84.8007 -63.381 GPRESSAVG: 336840 107.389 -15.0431 -180.772 -27.9872 -81.3159 -9.19871 54.2579 -96.8393 -64.4991 TIMING: 336840 CPU: 1070.3, 0.00311725/step Wall: 1070.3, 0.00311725/step, 0.141281 hours remaining, 237.097656 MB of memory in use. ENERGY: 336840 3964.9755 20510.0817 14702.1771 253.1687 -203336.9236 3406.2666 116.6299 0.0000 51755.5790 -108628.0451 297.4400 -160383.6240 -108263.1908 298.8355 132.3497 160.2805 763957.3358 -12.5334 -12.8088 PRESSURE: 336880 -94.5727 -46.8498 2.11429 -70.4851 -55.0165 -50.2461 80.5688 11.5403 398.328 GPRESSURE: 336880 -41.2803 -10.7765 -39.3163 -29.4206 -23.4468 -41.6462 49.2139 81.9488 388.092 PRESSAVG: 336880 1.38434 118.443 -62.9195 91.9609 -61.2601 -8.79272 77.5074 25.3229 35.2247 GPRESSAVG: 336880 3.26081 107.128 -70.4541 85.4958 -62.4836 -4.65749 70.4083 29.9118 35.3951 TIMING: 336880 CPU: 1070.42, 0.00307472/step Wall: 1070.42, 0.00307472/step, 0.139319 hours remaining, 237.097656 MB of memory in use. ENERGY: 336880 3991.5474 20228.1061 14627.1879 260.2239 -203056.7107 3179.0903 113.8630 0.0000 52047.7748 -108608.9172 299.1193 -160656.6920 -108247.8243 298.9345 82.9129 107.7883 764715.2710 -8.2170 -7.9426 PRESSURE: 336920 416.025 141.013 -99.9365 136.716 31.1728 -192.178 -85.9121 -143.211 213.948 GPRESSURE: 336920 419.797 21.6102 -25.4412 106.487 169.469 -175.385 -138.924 -222.84 163.493 PRESSAVG: 336920 46.8304 33.1427 -90.7438 20.1811 90.4094 -45.729 -51.1729 23.5686 -10.8663 GPRESSAVG: 336920 48.984 41.4968 -92.4973 24.893 89.0373 -48.7417 -37.6203 21.0299 -13.6868 TIMING: 336920 CPU: 1070.54, 0.00308884/step Wall: 1070.54, 0.00308883/step, 0.139924 hours remaining, 237.097656 MB of memory in use. ENERGY: 336920 3876.5028 20499.7152 14679.6477 261.8343 -203202.4805 3326.4100 114.1375 0.0000 51854.6699 -108589.5630 298.0095 -160444.2329 -108237.4659 299.1496 220.3818 250.9197 764309.0706 42.1245 41.4448 PRESSURE: 336960 -542.125 1.25436 176.25 -42.2857 -226.881 47.9444 113.771 18.6933 83.8721 GPRESSURE: 336960 -473.043 81.1287 27.2337 12.6716 -264.193 81.556 59.4916 67.4705 123.977 PRESSAVG: 336960 -32.304 108.312 32.1474 90.4004 -2.73819 10.0097 -5.52461 23.499 -41.5732 GPRESSAVG: 336960 -38.2757 97.9764 26.4688 90.2917 -0.802159 17.089 -11.172 17.1651 -36.3188 TIMING: 336960 CPU: 1070.67, 0.00311446/step Wall: 1070.67, 0.00311446/step, 0.141051 hours remaining, 237.097656 MB of memory in use. ENERGY: 336960 4015.7478 20487.6920 14584.2443 238.5720 -202853.5877 2892.0618 121.3842 0.0000 52000.5926 -108513.2928 298.8481 -160513.8854 -108155.1862 298.5588 -228.3781 -204.4197 765956.5800 -25.5385 -25.1322 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: 337000 -262.876 21.5947 -100.331 -52.1061 80.3124 152.768 -133.399 110.264 76.3703 GPRESSURE: 337000 -203.889 59.9488 -53.5513 -59.8895 120.745 176.136 -16.9444 76.6087 34.4546 PRESSAVG: 337000 -21.9965 152.45 -13.0417 87.2724 32.8163 72.451 -66.2247 31.1222 24.9316 GPRESSAVG: 337000 -23.1375 150.896 -2.3543 79.1956 35.8339 72.0172 -66.1272 31.2403 20.8386 TIMING: 337000 CPU: 1070.87, 0.00497878/step Wall: 1070.87, 0.00497878/step, 0.225428 hours remaining, 237.097656 MB of memory in use. ENERGY: 337000 3999.9823 20454.7317 14609.7220 241.7309 -202879.4426 3045.1598 124.3807 0.0000 51962.8639 -108440.8713 298.6313 -160403.7352 -108090.3917 298.9526 -35.3979 -16.2298 766189.8034 11.9172 11.1783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 337000 PRESSURE: 337040 -214.125 55.7027 262.283 33.8786 33.4402 72.7068 269.095 27.7682 -161.459 GPRESSURE: 337040 -119.655 -70.8118 201.504 -40.4537 12.0877 86.038 250.875 75.7724 -134.194 PRESSAVG: 337040 -15.8293 98.2997 53.03 54.092 95.6275 31.232 39.7089 -7.55378 -57.4865 GPRESSAVG: 337040 -18.0474 93.3302 59.391 70.9035 96.8694 25.4132 27.777 -4.68615 -54.4068 TIMING: 337040 CPU: 1071.01, 0.00348611/step Wall: 1071.01, 0.00348611/step, 0.157805 hours remaining, 237.097656 MB of memory in use. ENERGY: 337040 4061.5967 20496.7253 14716.2742 249.4619 -202956.2923 2990.1163 121.6783 0.0000 51866.1546 -108454.2851 298.0755 -160320.4397 -108086.9642 298.7297 -114.0481 -80.5870 766671.1633 7.4373 8.1384 PRESSURE: 337080 -98.4279 -16.6274 136.364 -20.4016 22.8986 -137.528 173.36 -183.269 69.4024 GPRESSURE: 337080 -79.3969 28.0719 95.1373 -53.7949 10.0731 -77.0084 165.433 -219.082 92.2778 PRESSAVG: 337080 -214.483 -13.0708 23.724 -25.3818 145.277 -36.3173 46.4714 -90.4421 -19.4565 GPRESSAVG: 337080 -209.032 -1.38879 18.2205 -32.7152 144.433 -34.7772 52.1061 -86.2038 -27.8094 TIMING: 337080 CPU: 1071.13, 0.00308077/step Wall: 1071.13, 0.00308077/step, 0.139422 hours remaining, 237.097656 MB of memory in use. ENERGY: 337080 3918.1455 20552.0792 14697.4226 261.9957 -202749.8695 2880.3369 109.2859 0.0000 51812.3145 -108518.2892 297.7661 -160330.6037 -108158.0581 298.6263 -2.0423 7.6514 765554.9630 -29.5545 -30.8029 PRESSURE: 337120 -292.484 -147.793 4.54333 -144.342 215.064 -46.9142 21.1894 -89.2767 -75.3539 GPRESSURE: 337120 -166.25 -108.304 26.6688 -147.599 255.165 -32.7935 94.0612 -13.5727 -135.718 PRESSAVG: 337120 -15.609 -47.041 -24.4342 -50.5818 76.5639 98.7317 14.4214 48.3444 -37.7689 GPRESSAVG: 337120 -16.4461 -43.3131 -25.6422 -44.8806 74.0261 91.5364 13.5807 48.2891 -34.1648 TIMING: 337120 CPU: 1071.25, 0.0030963/step Wall: 1071.25, 0.00309629/step, 0.14009 hours remaining, 237.097656 MB of memory in use. ENERGY: 337120 4051.7570 20445.2592 14603.4755 250.2579 -203025.6193 3100.1780 111.5859 0.0000 52012.1878 -108450.9180 298.9148 -160463.1058 -108089.0114 298.9583 -50.9248 -15.6011 764698.2080 7.7286 7.8051 PRESSURE: 337160 -328.122 -8.46504 330.895 -2.83506 -93.7251 -123.298 312.431 -219.547 135.942 GPRESSURE: 337160 -248.41 -34.5357 388.745 13.4773 -111.743 -93.6628 283.141 -231.091 107.087 PRESSAVG: 337160 -52.2244 -106.209 67.4092 -99.2457 -39.6891 -87.0033 62.3817 -152.603 49.9688 GPRESSAVG: 337160 -56.5601 -109.245 70.1431 -107.692 -36.5499 -76.2656 67.4085 -151.81 49.2572 TIMING: 337160 CPU: 1071.38, 0.00309131/step Wall: 1071.38, 0.00309131/step, 0.13983 hours remaining, 237.097656 MB of memory in use. ENERGY: 337160 3978.0061 20423.6709 14658.3979 253.6404 -203135.6256 3057.0366 117.9658 0.0000 52240.6102 -108406.2977 300.2275 -160646.9079 -108049.1572 299.3082 -95.3015 -84.3553 765225.3236 -13.9816 -14.6176 PRESSURE: 337200 -165.516 -294.994 -77.8673 -271.814 41.172 24.9569 -86.6624 -22.2692 52.0655 GPRESSURE: 337200 -163.295 -367.03 -163.752 -221.189 120.672 32.5717 -127.206 -74.2862 80.3273 PRESSAVG: 337200 -17.7483 -20.9532 -85.3026 -11.4815 19.8515 35.5607 -94.6811 -50.2618 29.9444 GPRESSAVG: 337200 -17.7871 -32.8866 -82.4087 -5.2102 19.8028 27.0116 -95.3749 -52.5898 33.1816 TIMING: 337200 CPU: 1071.5, 0.0030898/step Wall: 1071.5, 0.0030898/step, 0.139728 hours remaining, 237.097656 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: 337200 3912.3906 20382.3118 14625.9168 238.2243 -202828.5609 2923.6451 119.6509 0.0000 52248.7252 -108377.6961 300.2741 -160626.4213 -108012.8377 299.4800 -24.0927 12.5679 765952.8359 10.6825 11.7324 PRESSURE: 337240 336.108 18.425 143.662 60.0463 333.106 -111.04 81.3966 -149.37 331.124 GPRESSURE: 337240 346.744 -1.68774 170.367 18.8214 301.392 -56.6287 46.398 -17.6298 415.336 PRESSAVG: 337240 -110.59 0.312656 78.0144 33.4136 -107.778 -14.5445 53.513 -44.0163 18.7445 GPRESSAVG: 337240 -108.593 5.53717 71.2097 26.7706 -111.742 -11.0188 46.9792 -42.5756 19.2371 TIMING: 337240 CPU: 1071.63, 0.00312755/step Wall: 1071.63, 0.00312756/step, 0.1414 hours remaining, 237.097656 MB of memory in use. ENERGY: 337240 3925.0038 20466.6090 14647.5435 248.6864 -202865.6877 2989.9727 122.3950 0.0000 52081.0037 -108384.4737 299.3102 -160465.4773 -108017.7213 299.3668 333.4461 354.4910 765140.4679 -66.5411 -67.0327 PRESSURE: 337280 -322.522 -17.8823 48.8823 1.31137 -136.259 243.975 13.4565 224.56 360.964 GPRESSURE: 337280 -321.54 1.10864 -23.8221 -39.6674 4.61737 99.4328 97.5312 241.437 328.195 PRESSAVG: 337280 0.447676 -19.6081 164.619 15.4395 36.7912 12.4686 102.21 5.65619 19.5817 GPRESSAVG: 337280 5.12284 -18.4743 161.438 29.9073 40.163 13.0321 114.311 0.623155 11.0125 TIMING: 337280 CPU: 1071.75, 0.00309491/step Wall: 1071.75, 0.00309491/step, 0.13989 hours remaining, 237.097656 MB of memory in use. ENERGY: 337280 4036.7876 20425.6731 14590.0763 249.3700 -202770.5635 2846.7692 111.9971 0.0000 52153.1038 -108356.7864 299.7246 -160509.8902 -107994.2414 299.5487 -32.6058 3.7573 765441.4184 18.9402 18.7661 PRESSURE: 337320 -100.058 66.3234 79.9691 79.0729 76.5498 252.227 78.6246 262.37 -123.102 GPRESSURE: 337320 -65.6741 116.037 98.0965 12.2147 62.3783 304.012 198.11 157.179 -71.614 PRESSAVG: 337320 -128.661 -60.6306 -20.9507 -39.6584 95.2987 42.2772 -35.3922 25.3549 -63.9227 GPRESSAVG: 337320 -137.382 -61.5961 -9.9207 -51.1942 98.2686 43.8441 -41.6084 23.2537 -57.3575 TIMING: 337320 CPU: 1071.87, 0.00308263/step Wall: 1071.87, 0.00308263/step, 0.139301 hours remaining, 237.097656 MB of memory in use. ENERGY: 337320 3950.6734 20323.9618 14695.9468 263.3106 -202754.5700 2911.7837 108.3204 0.0000 52254.7949 -108245.7783 300.3090 -160500.5732 -107876.9102 299.9460 -48.8702 -24.9699 766561.2835 -32.4284 -32.1569 PRESSURE: 337360 -131.977 6.69422 14.2751 -13.0989 -11.5136 -28.7572 1.24651 3.14528 -552.375 GPRESSURE: 337360 -45.0987 -23.5836 60.9729 -60.8344 59.7297 37.5875 0.726646 -129.522 -616.677 PRESSAVG: 337360 -65.178 -103.296 -1.80154 -106.002 114.111 -36.8331 -11.6249 -12.7888 -6.67295 GPRESSAVG: 337360 -57.4557 -100.186 -14.265 -109.876 110.567 -36.1756 -19.5447 -14.3932 -11.6828 TIMING: 337360 CPU: 1072, 0.00307037/step Wall: 1072, 0.00307037/step, 0.138712 hours remaining, 237.097656 MB of memory in use. ENERGY: 337360 4049.2237 20180.0891 14700.0992 261.1703 -202758.3873 2877.3205 114.0575 0.0000 52419.5563 -108156.8706 301.2559 -160576.4269 -107785.4194 299.0017 -231.9553 -200.6821 767354.8405 14.0868 13.8094 PRESSURE: 337400 267.727 119.666 96.9278 56.5924 187.312 7.23377 80.1223 91.5254 84.9395 GPRESSURE: 337400 342.013 150.159 192.637 86.1924 201.072 96.7669 49.2404 45.7197 74.063 PRESSAVG: 337400 -2.68596 23.6211 44.0449 -22.9651 69.9324 42.2883 30.048 98.6589 -30.1427 GPRESSAVG: 337400 -6.0754 26.8239 53.3499 -23.6151 73.2601 40.9274 34.0523 105.518 -28.2335 TIMING: 337400 CPU: 1072.12, 0.00310311/step Wall: 1072.12, 0.00310311/step, 0.140157 hours remaining, 237.097656 MB of memory in use. ENERGY: 337400 3983.3021 20434.7127 14700.9380 246.7563 -203072.6574 3178.5327 115.6436 0.0000 52309.9904 -108102.7815 300.6262 -160412.7720 -107737.2778 300.1359 179.9928 205.7158 765239.2176 12.3679 12.9837 PRESSURE: 337440 62.3452 42.5398 -120.545 29.1504 -116.041 -126.134 -176.257 -75.0518 228.288 GPRESSURE: 337440 67.6475 47.2554 -71.1419 25.1286 -47.7127 -134.013 -182.413 -101.566 259.509 PRESSAVG: 337440 -32.767 1.34276 17.8001 -31.4421 31.5165 -75.0388 -22.172 -1.07998 70.2348 GPRESSAVG: 337440 -30.5109 -8.95158 14.3637 -18.2114 25.2008 -77.2309 -12.5258 -0.207095 72.9831 TIMING: 337440 CPU: 1072.24, 0.00309496/step Wall: 1072.24, 0.00309496/step, 0.139755 hours remaining, 237.097656 MB of memory in use. ENERGY: 337440 4039.3975 20345.4536 14711.3417 255.6301 -202606.9325 2958.8231 113.8649 0.0000 51981.8108 -108200.6107 298.7402 -160182.4215 -107846.0705 299.3818 58.1973 93.1480 766058.6901 22.9947 22.5577 PRESSURE: 337480 187.641 15.5883 269.36 -7.51699 261.502 -91.4391 215.555 -10.5774 -20.7903 GPRESSURE: 337480 244.079 82.6947 203.205 -1.93794 225.234 -104.782 279.712 -113.211 34.9214 PRESSAVG: 337480 -29.2366 -11.3666 58.4222 -26.0873 13.773 -160.612 -9.66321 -94.5829 12.4158 GPRESSAVG: 337480 -29.2302 -3.69231 53.1173 -30.5299 11.4039 -150.272 -14.2695 -107.544 15.3367 TIMING: 337480 CPU: 1072.37, 0.00307259/step Wall: 1072.37, 0.00307259/step, 0.13871 hours remaining, 237.097656 MB of memory in use. ENERGY: 337480 3930.2402 20462.6236 14695.1947 263.2802 -202914.7208 3050.1595 113.7601 0.0000 52135.2185 -108264.2440 299.6218 -160399.4625 -107906.9108 299.5442 142.7843 168.0780 765511.4774 -1.0159 -0.8299 PRESSURE: 337520 -184.459 -45.0899 218 -51.8781 278.009 -222.834 268.39 -124.154 154.193 GPRESSURE: 337520 -161.809 -67.5885 211.899 -108.869 395.892 -203.184 134.173 -187.678 100.818 PRESSAVG: 337520 -72.9587 71.2775 39.9447 50.0647 69.0076 -219.868 39.9878 -113.107 39.8351 GPRESSAVG: 337520 -73.6482 72.4984 41.7727 43.083 71.2979 -219.995 36.7474 -108.66 37.7508 TIMING: 337520 CPU: 1072.49, 0.00310891/step Wall: 1072.49, 0.00310891/step, 0.140315 hours remaining, 237.097656 MB of memory in use. ENERGY: 337520 3879.1832 20478.7080 14743.2179 256.2076 -202672.0611 2897.1586 117.8181 0.0000 52056.4638 -108243.3039 299.1692 -160299.7676 -107891.7427 299.3528 82.5811 111.6336 765867.4466 11.9613 11.8002 PRESSURE: 337560 14.7309 92.2522 -17.5262 102.666 -122.518 22.7753 44.9465 115.373 -66.3762 GPRESSURE: 337560 60.7688 175.466 5.70113 107.78 -137.064 135.192 144.752 88.6686 -33.3019 PRESSAVG: 337560 -29.4947 -3.00983 85.5531 4.93285 52.6443 19.8715 145.103 114.757 -24.3844 GPRESSAVG: 337560 -31.9994 -2.25099 92.1367 8.77252 59.1374 21.103 142.269 114.627 -28.0549 TIMING: 337560 CPU: 1072.62, 0.00311592/step Wall: 1072.62, 0.00311592/step, 0.140597 hours remaining, 237.097656 MB of memory in use. ENERGY: 337560 3968.1453 20554.3924 14773.4282 231.9527 -202887.1349 3007.1624 113.6529 0.0000 52032.9664 -108205.4345 299.0342 -160238.4009 -107855.5195 298.5516 -58.0545 -36.5324 765160.2350 -0.4116 -0.3056 PRESSURE: 337600 -172.063 -9.83982 106.778 11.7214 173.316 -201.476 136.249 -155.567 -82.547 GPRESSURE: 337600 -41.1398 47.022 72.5621 -15.3752 176.274 -216.435 182.355 -172.881 -141.035 PRESSAVG: 337600 -36.4619 -12.2526 75.8255 2.88541 59.8049 -61.287 125.585 10.7597 20.1132 GPRESSAVG: 337600 -30.8719 -17.2292 71.2762 3.64362 53.9593 -67.0646 128.554 12.2948 19.9086 TIMING: 337600 CPU: 1072.74, 0.00310057/step Wall: 1072.74, 0.00310057/step, 0.13987 hours remaining, 237.097656 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: 337600 4024.1134 20365.3624 14689.6369 234.3632 -202682.2008 3030.2173 101.8567 0.0000 52029.9245 -108206.7263 299.0167 -160236.6508 -107842.2138 298.8338 -27.0980 -1.9669 765196.4887 14.4854 14.3320 PRESSURE: 337640 -110.464 -88.0569 -268.788 -102.231 -227.664 344.914 -306.598 257.361 73.6715 GPRESSURE: 337640 -112.395 -141.634 -257.409 -93.4237 -219.439 416.428 -200.024 162.24 128.711 PRESSAVG: 337640 89.7737 6.05129 55.4586 15.0294 -60.9698 53.0123 45.0989 36.7871 -41.2787 GPRESSAVG: 337640 83.2169 10.9513 54.3548 6.07732 -56.1252 57.996 37.7783 38.4956 -38.8012 TIMING: 337640 CPU: 1072.86, 0.00311299/step Wall: 1072.86, 0.00311299/step, 0.140396 hours remaining, 237.097656 MB of memory in use. ENERGY: 337640 3942.3438 20597.3976 14712.4469 249.4419 -202786.1824 2969.3768 101.8176 0.0000 51900.1312 -108313.2266 298.2708 -160213.3578 -107956.1510 299.1463 -88.1522 -67.7074 765070.5597 -4.1583 -3.9032 PRESSURE: 337680 214.278 -28.0612 251.742 -87.115 229.977 186.227 227.065 35.8538 195.568 GPRESSURE: 337680 228.775 113.939 262.579 -80.8864 281.306 79.6274 125.573 103.912 214.457 PRESSAVG: 337680 66.4525 -23.5416 -39.9778 -58.186 -63.6549 83.2348 -69.4255 -48.6019 79.7104 GPRESSAVG: 337680 67.3141 -19.7151 -32.5321 -58.6843 -66.3411 74.7958 -68.155 -48.5952 80.7904 TIMING: 337680 CPU: 1072.99, 0.00311638/step Wall: 1072.99, 0.00311638/step, 0.140514 hours remaining, 237.097656 MB of memory in use. ENERGY: 337680 3850.9159 20346.4842 14717.6477 252.1044 -202925.0138 3164.9065 113.7711 0.0000 52235.3304 -108243.8535 300.1972 -160479.1840 -107880.3418 298.5058 213.2742 241.5127 763779.5003 27.5027 27.2545 PRESSURE: 337720 -33.0438 19.4349 0.974024 -92.7396 -18.0883 69.2574 -52.2872 -113.484 -229.335 GPRESSURE: 337720 43.6227 82.4008 45.0209 -95.7892 -17.6021 34.8178 -123.573 -71.4279 -235.335 PRESSAVG: 337720 17.0707 15.8536 83.4575 -82.4428 -43.8222 238.606 40.0726 67.1882 -15.2434 GPRESSAVG: 337720 20.6888 16.4638 75.7496 -78.2599 -46.4663 248.146 54.6625 75.3511 -17.426 TIMING: 337720 CPU: 1073.12, 0.00318271/step Wall: 1073.12, 0.00318271/step, 0.143469 hours remaining, 237.097656 MB of memory in use. ENERGY: 337720 3976.6481 20522.9002 14717.2367 241.6897 -202582.9454 2795.3317 122.9028 0.0000 51943.2356 -108263.0007 298.5185 -160206.2362 -107906.5462 299.3173 -93.4892 -69.7716 764135.4929 -13.9983 -14.4012 PRESSURE: 337760 -94.2639 -179.553 169.351 -248.699 -29.1495 -141.339 142.459 -298.603 -343.703 GPRESSURE: 337760 -119.92 -9.52619 148.168 -155.822 78.0857 -223.143 209.084 -229.559 -357.409 PRESSAVG: 337760 40.7494 75.97 5.351 -15.3704 -42.2258 82.2361 -44.2719 -105.007 13.877 GPRESSAVG: 337760 45.7494 62.8819 4.36587 -9.26864 -49.1354 71.4738 -53.8497 -111.966 14.7667 TIMING: 337760 CPU: 1073.24, 0.00312217/step Wall: 1073.24, 0.00312217/step, 0.140706 hours remaining, 237.097656 MB of memory in use. ENERGY: 337760 4066.6634 20595.2400 14680.8324 238.1515 -202556.6984 2785.2487 127.0132 0.0000 51910.8636 -108152.6855 298.3324 -160063.5491 -107811.6753 299.7351 -155.7054 -133.0812 764872.7091 4.1335 3.7936 PRESSURE: 337800 -421.6 -47.0198 89.1923 -73.5079 -322.346 -36.1443 111.82 -70.7605 -347.281 GPRESSURE: 337800 -401.15 -221.644 152.205 -60.5899 -303.819 -130.855 93.8078 27.497 -324.599 PRESSAVG: 337800 51.1002 -26.8094 63.0499 -73.9497 -48.5285 -17.555 68.8245 -103.425 16.5283 GPRESSAVG: 337800 41.2678 -29.1952 65.5191 -72.5415 -37.2968 -6.97831 67.813 -103.058 15.3893 TIMING: 337800 CPU: 1073.37, 0.00309569/step Wall: 1073.37, 0.00309569/step, 0.139478 hours remaining, 237.097656 MB of memory in use. ENERGY: 337800 3957.7230 20388.0795 14596.8220 259.2138 -202256.5633 2491.6213 119.4265 0.0000 52298.2585 -108145.4188 300.5588 -160443.6773 -107776.9206 299.9779 -363.7424 -343.1892 764740.5674 6.3667 6.4534 PRESSURE: 337840 150.154 101.013 45.9957 86.2357 79.3742 -285.502 24.0919 -228.438 90.8628 GPRESSURE: 337840 195.831 63.6375 29.489 75.6961 154.202 -245.355 116.235 -313.171 50.3777 PRESSAVG: 337840 -24.5213 -14.7904 -69.1122 -32.3284 83.843 -23.7725 -56.7763 -2.90956 -17.0629 GPRESSAVG: 337840 -24.9031 -2.53307 -77.9063 -34.2091 79.8246 -34.983 -51.0121 -0.0860796 -12.7127 TIMING: 337840 CPU: 1073.49, 0.00311346/step Wall: 1073.49, 0.00311346/step, 0.140244 hours remaining, 237.097656 MB of memory in use. ENERGY: 337840 3922.3833 20442.3211 14704.9559 251.2327 -202977.3771 3193.7155 116.5350 0.0000 52144.5994 -108201.6341 299.6757 -160346.2335 -107844.7723 299.7835 106.7971 133.4702 764345.2036 14.0863 14.0696 PRESSURE: 337880 170.122 100.695 -34.2952 99.2619 338.732 74.3697 -86.2297 121.594 186.399 GPRESSURE: 337880 205.282 68.0602 -7.01275 69.7178 407.446 84.4643 -135.121 119.061 174.332 PRESSAVG: 337880 -37.0322 14.0138 4.44289 3.04295 -4.60988 -71.3898 -33.9825 -20.4637 24.3649 GPRESSAVG: 337880 -30.295 16.08 13.7051 2.55948 -8.61888 -63.1258 -38.755 -27.1459 22.4984 TIMING: 337880 CPU: 1073.61, 0.00310249/step Wall: 1073.61, 0.00310249/step, 0.139716 hours remaining, 237.097656 MB of memory in use. ENERGY: 337880 3951.3946 20306.3911 14581.8777 252.8949 -202457.6147 2796.1096 111.8779 0.0000 52207.3224 -108249.7465 300.0362 -160457.0689 -107889.7887 299.2459 231.7513 262.3534 765180.9327 -5.7591 -5.4718 PRESSURE: 337920 248.043 83.1002 240.391 107.215 396.761 -169.726 158.684 -133.83 235.753 GPRESSURE: 337920 203.381 154.7 264.041 45.6755 396.09 -137.918 165.233 -94.4376 336.205 PRESSAVG: 337920 -44.3317 -12.6649 24.0716 0.281921 153.425 -72.6284 -54.7171 -28.66 -24.3518 GPRESSAVG: 337920 -52.0973 -16.474 36.1839 5.53486 160.766 -72.8094 -54.982 -21.4121 -25.2028 TIMING: 337920 CPU: 1073.74, 0.00310628/step Wall: 1073.74, 0.00310628/step, 0.139851 hours remaining, 237.097656 MB of memory in use. ENERGY: 337920 4000.6159 20386.9893 14662.8079 249.9218 -202485.4511 2871.5160 113.6236 0.0000 51961.8807 -108238.0961 298.6256 -160199.9767 -107885.9954 298.7072 293.5191 311.8918 765556.9352 28.2472 27.8219 PRESSURE: 337960 16.062 -177.39 -138.182 -201.16 246.797 10.1417 -148.496 -11.1224 198.248 GPRESSURE: 337960 46.1162 -164.203 -206.313 -240.534 285.443 -1.50459 27.0124 -78.9849 206.38 PRESSAVG: 337960 -74.7826 17.8366 125.198 19.241 63.8256 -19.3782 76.8863 -8.80274 -13.6732 GPRESSAVG: 337960 -65.08 19.0133 106.085 22.3117 51.9518 -23.6544 89.6887 -8.55349 -10.5928 TIMING: 337960 CPU: 1073.86, 0.00311917/step Wall: 1073.86, 0.00311917/step, 0.140397 hours remaining, 237.097656 MB of memory in use. ENERGY: 337960 3960.4748 20528.0387 14633.7050 230.1423 -202972.3671 3049.1610 108.1718 0.0000 52116.3018 -108346.3716 299.5131 -160462.6734 -107980.9804 299.3791 153.7023 179.3132 765643.0587 -8.2101 -7.9070 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 -73.8619 241.827 -53.192 181.454 -76.1686 -246.739 32.1561 -330.197 102.19 GPRESSURE: 338000 -40.8399 232.08 -90.0184 163.195 -52.8697 -210.642 49.548 -309.838 120.27 PRESSAVG: 338000 -24.877 69.4321 69.5757 29.0809 14.0064 49.9875 109.85 -10.0147 67.2239 GPRESSAVG: 338000 -40.472 67.849 73.9022 15.3937 29.9874 48.9307 90.1208 -10.2254 66.165 TIMING: 338000 CPU: 1074.05, 0.00471325/step Wall: 1074.05, 0.00471325/step, 0.212096 hours remaining, 237.097656 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: 338000 3996.4148 20336.9342 14679.2668 236.5038 -202721.4675 2921.7312 115.9542 0.0000 52076.3763 -108358.2863 299.2837 -160434.6626 -107991.2347 299.7335 -15.9469 8.8536 765294.2810 18.7844 18.5601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 338000 PRESSURE: 338040 146.968 78.0843 -212.637 -7.88131 144.469 181.677 -139.327 82.8373 49.6228 GPRESSURE: 338040 203.586 89.48 -201.068 37.5702 148.792 230.972 -137.846 77.1238 71.1478 PRESSAVG: 338040 -7.26224 85.8717 -42.0584 6.79672 -47.5988 21.6252 52.6798 -73.1539 26.6595 GPRESSAVG: 338040 1.50275 86.4917 -41.8606 8.71372 -58.7873 27.1747 62.6058 -84.3969 28.4845 TIMING: 338040 CPU: 1074.18, 0.00322904/step Wall: 1074.18, 0.00322905/step, 0.145271 hours remaining, 237.097656 MB of memory in use. ENERGY: 338040 3920.5177 20487.1198 14656.8402 238.1388 -203010.6968 3254.8802 116.1290 0.0000 51892.8756 -108444.1956 298.2291 -160337.0712 -108095.9241 298.9559 113.6867 141.1753 764592.2204 -9.4005 -9.6000 PRESSURE: 338080 -184.511 -48.0166 -126.513 -95.7179 347.108 24.4879 -152.136 -105.724 -166.094 GPRESSURE: 338080 -157.835 -65.9049 -47.4124 -101.381 343.788 66.897 -141.636 25.3536 -104.52 PRESSAVG: 338080 26.2897 122.067 -103.798 52.3329 2.9483 67.1155 -83.0262 -56.9386 -1.36768 GPRESSAVG: 338080 26.5233 119.768 -100.677 47.6949 5.43804 66.4096 -77.1056 -47.209 -5.09489 TIMING: 338080 CPU: 1074.3, 0.00305984/step Wall: 1074.3, 0.00305984/step, 0.137625 hours remaining, 237.097656 MB of memory in use. ENERGY: 338080 3954.1664 20473.8885 14631.6266 237.4135 -202703.8916 2919.6645 118.4321 0.0000 51899.6932 -108469.0069 298.2682 -160368.7000 -108107.2785 298.8107 -1.1653 27.1443 764455.1439 9.2901 8.9555 PRESSURE: 338120 -13.8751 -281.635 177.635 -269.623 -50.4069 -34.8293 73.4271 -106.298 226.355 GPRESSURE: 338120 26.3558 -272.942 173.991 -213.979 37.7179 -66.6131 10.0295 -123.959 170.39 PRESSAVG: 338120 28.9063 -13.0549 31.7055 -34.381 -13.7785 88.5298 -32.4917 -19.2526 4.12781 GPRESSAVG: 338120 29.2271 -6.36961 32.0944 -29.1238 -12.5282 85.0662 -36.7697 -19.181 3.71663 TIMING: 338120 CPU: 1074.43, 0.00306885/step Wall: 1074.43, 0.00306885/step, 0.137996 hours remaining, 237.097656 MB of memory in use. ENERGY: 338120 3929.1594 20531.6665 14604.9709 241.7877 -202551.6779 2641.0807 116.3674 0.0000 52058.2084 -108428.4370 299.1792 -160486.6453 -108084.4597 298.6421 54.0242 78.1545 765668.3047 6.4185 6.8052 PRESSURE: 338160 91.7106 -312.628 132.789 -215.54 226.613 -166.802 0.566668 -145.399 34.02 GPRESSURE: 338160 164.09 -398.953 152.449 -236.804 278.644 -212.569 28.1616 -98.9012 -17.7383 PRESSAVG: 338160 -12.2998 -156.08 145.128 -100.424 -5.93263 -94.1865 24.9206 -116.713 -19.0355 GPRESSAVG: 338160 -12.5117 -171.033 149.954 -92.5043 -4.14814 -88.5705 17.6834 -122.8 -21.157 TIMING: 338160 CPU: 1074.55, 0.00308822/step Wall: 1074.55, 0.00308821/step, 0.138832 hours remaining, 237.097656 MB of memory in use. ENERGY: 338160 3930.2432 20490.0164 14649.4167 234.6368 -203044.1964 3094.1419 110.8975 0.0000 52178.9409 -108355.9029 299.8731 -160534.8439 -108001.5276 299.2405 117.4479 141.6652 764786.6623 -12.4226 -12.6056 PRESSURE: 338200 11.9763 146.569 -36.8253 220.548 -210.064 -70.9237 -153.33 -4.08097 -271.62 GPRESSURE: 338200 -49.2545 85.9692 -90.1086 283.108 -135.188 -36.2626 -130.682 43.6648 -209.446 PRESSAVG: 338200 63.6217 -117.048 139.379 -25.2812 -73.0426 -117.145 19.3289 -65.093 48.5045 GPRESSAVG: 338200 61.7656 -102.111 131.531 -32.9793 -68.1807 -121.255 18.8426 -54.9908 45.8734 TIMING: 338200 CPU: 1074.67, 0.00308987/step Wall: 1074.67, 0.00308987/step, 0.138873 hours remaining, 237.097656 MB of memory in use. ENERGY: 338200 3994.1634 20355.2534 14679.6443 236.6456 -202703.1647 2918.0293 115.9535 0.0000 52113.8886 -108289.5866 299.4992 -160403.4752 -107925.1411 299.2153 -156.5693 -131.2963 766604.4410 13.0278 13.1528 PRESSURE: 338240 -365.748 -203.744 88.8053 -155.499 -233.636 -178.91 39.0201 -137.992 -492.601 GPRESSURE: 338240 -298.992 -206.571 147.973 -114.53 -293.869 -161.532 -23.5573 -122.086 -436.229 PRESSAVG: 338240 41.9012 -42.9158 -54.9128 19.5949 11.4328 -117.455 -148.439 -63.4431 10.3831 GPRESSAVG: 338240 46.3532 -42.8642 -56.0065 17.4545 2.57658 -117.546 -140.526 -69.9654 12.686 TIMING: 338240 CPU: 1074.8, 0.00308175/step Wall: 1074.8, 0.00308175/step, 0.138473 hours remaining, 237.097656 MB of memory in use. ENERGY: 338240 3969.7370 20555.6345 14679.6464 245.4336 -202548.9222 2703.3437 115.2034 0.0000 52025.1651 -108254.7585 298.9893 -160279.9235 -107903.9210 299.3209 -363.9950 -343.0300 766933.8246 21.2391 20.5386 PRESSURE: 338280 -121.179 147.947 -196.544 128.112 29.4335 9.51827 -149.158 29.9472 634.151 GPRESSURE: 338280 -83.4886 132.852 -205.056 -26.1263 29.3209 -11.3448 -131.702 -29.937 671.093 PRESSAVG: 338280 -17.1131 -30.4439 -118.246 -17.0885 41.9548 32.6901 -117.389 80.2735 -1.97102 GPRESSAVG: 338280 -19.1544 -40.0076 -119.878 -18.4342 44.411 43.0926 -113.046 73.4778 -1.31882 TIMING: 338280 CPU: 1074.92, 0.00307776/step Wall: 1074.92, 0.00307776/step, 0.13826 hours remaining, 237.097656 MB of memory in use. ENERGY: 338280 3964.3287 20347.2324 14564.7529 243.2930 -202552.9734 2754.3233 102.2238 0.0000 52238.4251 -108338.3942 300.2149 -160576.8193 -107969.9247 298.4887 180.8019 205.6419 765171.6366 7.6235 7.9793 PRESSURE: 338320 -31.1772 36.6909 -39.4978 -44.9693 -34.1109 -247.609 70.8868 -260.295 146.162 GPRESSURE: 338320 -26.4064 110.227 -126.704 6.75835 34.4887 -246.373 82.7274 -358.994 135.785 PRESSAVG: 338320 -159.217 115.241 -125.986 59.3279 -18.886 7.07855 -38.506 -2.3556 -15.9097 GPRESSAVG: 338320 -159.566 116.273 -125.077 68.819 -19.385 -7.54568 -46.9889 7.1267 -14.9565 TIMING: 338320 CPU: 1075.04, 0.00309589/step Wall: 1075.04, 0.00309589/step, 0.13904 hours remaining, 237.097656 MB of memory in use. ENERGY: 338320 3998.3041 20457.4587 14555.9690 236.9448 -202606.4899 2792.5769 117.6537 0.0000 52106.3834 -108341.1991 299.4561 -160447.5825 -107978.4510 298.4304 26.9580 47.9559 766372.2711 -64.6710 -64.6359 PRESSURE: 338360 -8.42827 161.32 -2.11392 87.8061 -236.812 141.777 119.78 171.823 -24.0346 GPRESSURE: 338360 -54.4895 46.3956 39.3135 50.3665 -131.468 170.643 10.3629 155.161 16.2342 PRESSAVG: 338360 16.1879 97.5647 -176.754 11.7349 -41.4322 30.5703 -55.9461 25.8118 39.6359 GPRESSAVG: 338360 17.0174 106.016 -171.389 5.45881 -38.7632 31.007 -51.577 30.0942 35.77 TIMING: 338360 CPU: 1075.17, 0.0030698/step Wall: 1075.17, 0.0030698/step, 0.137834 hours remaining, 237.097656 MB of memory in use. ENERGY: 338360 4005.7501 20491.1098 14620.4597 254.5065 -202576.0899 2925.5836 113.2437 0.0000 51904.0132 -108261.4233 298.2931 -160165.4364 -107893.8430 299.3744 -89.7581 -56.5743 766573.9850 4.7972 4.6747 PRESSURE: 338400 -246.797 106.898 231.855 73.8919 -112.902 -113.117 247.769 -64.7897 -204.626 GPRESSURE: 338400 -188.905 199.387 160.022 57.2388 -141.227 -50.4168 229.52 -119.256 -175.345 PRESSAVG: 338400 95.9352 68.8304 -73.567 16.6494 -53.2438 72.1518 5.52613 118.708 -57.1876 GPRESSAVG: 338400 94.4459 66.4009 -77.3689 23.1792 -57.6975 84.5221 3.27372 103.273 -52.0139 TIMING: 338400 CPU: 1075.29, 0.00310136/step Wall: 1075.29, 0.00310137/step, 0.139217 hours remaining, 237.097656 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: 338400 3982.5448 20535.2000 14628.3380 253.7819 -202421.1965 2692.2390 112.3666 0.0000 52015.3241 -108201.4022 298.9328 -160216.7263 -107838.6398 299.2487 -188.1082 -168.4922 767452.1924 -4.8321 -5.0885 PRESSURE: 338440 163.324 17.6337 10.6592 0.898692 -144.124 190.242 -23.7937 128.876 14.1181 GPRESSURE: 338440 158.635 -12.4287 1.91535 -31.56 -159.878 203.456 5.04034 162.753 110.945 PRESSAVG: 338440 -13.641 65.0709 -40.7175 45.5914 19.8883 -7.06367 -62.8745 -5.41238 97.2666 GPRESSAVG: 338440 -5.78582 60.2759 -34.0212 44.3361 21.6913 -6.55501 -75.6089 -2.68227 89.2979 TIMING: 338440 CPU: 1075.41, 0.0031021/step Wall: 1075.41, 0.0031021/step, 0.139215 hours remaining, 237.097656 MB of memory in use. ENERGY: 338440 4035.8752 20547.1703 14583.7289 242.7003 -202187.7134 2706.0892 115.1402 0.0000 51729.1767 -108227.8327 297.2883 -159957.0094 -107864.5456 298.8502 11.1058 36.5672 767281.5922 34.5046 35.0678 PRESSURE: 338480 67.8849 -20.4618 -245.905 -1.14286 -214.252 275.152 -285.47 156.489 201.648 GPRESSURE: 338480 138.582 -21.0666 -298.733 -8.98024 -201.613 278.178 -208.775 8.0189 183.249 PRESSAVG: 338480 26.6119 -33.1747 9.77786 -37.8167 55.6672 0.202753 -26.5868 -110.393 -35.1316 GPRESSAVG: 338480 24.6682 -27.0294 9.07922 -36.5194 54.3585 -8.7087 -10.5844 -98.9533 -33.7231 TIMING: 338480 CPU: 1075.54, 0.00312114/step Wall: 1075.54, 0.00312114/step, 0.140035 hours remaining, 237.097656 MB of memory in use. ENERGY: 338480 3993.6461 20444.9268 14641.0550 231.7277 -202334.1232 2724.8618 110.4554 0.0000 51952.2484 -108235.2020 298.5703 -160187.4504 -107878.9943 298.9545 18.4270 40.0725 765253.6989 15.7158 15.1012 PRESSURE: 338520 -195.957 -33.2297 195.776 1.44883 195.641 28.4666 113.806 -36.892 57.5231 GPRESSURE: 338520 -103.899 69.9992 200.673 -14.098 144.571 50.8137 77.8343 -81.8147 114.189 PRESSAVG: 338520 106.592 -33.9266 72.005 -3.74614 -50.5293 -8.71684 12.121 -90.4957 -0.447684 GPRESSAVG: 338520 96.5008 -29.8057 69.3325 -3.16431 -44.3821 -9.72317 6.45384 -93.0814 4.20205 TIMING: 338520 CPU: 1075.66, 0.00313026/step Wall: 1075.66, 0.00313026/step, 0.14041 hours remaining, 237.097656 MB of memory in use. ENERGY: 338520 3998.0895 20314.2985 14586.6472 239.7142 -202732.4637 3032.7373 118.6863 0.0000 52164.0670 -108278.2236 299.7876 -160442.2906 -107904.4466 299.7927 19.0688 51.6207 765075.1270 18.5385 18.7736 PRESSURE: 338560 174.196 195.244 97.9181 241.622 -130.69 -97.6028 -15.8728 -98.1848 -412.04 GPRESSURE: 338560 195.576 186.272 96.9616 164.903 -139.708 -57.7241 79.5144 -157.895 -355.929 PRESSAVG: 338560 16.0653 -37.0739 151.114 10.9588 -41.0283 -103.091 51.2056 -141.202 23.4799 GPRESSAVG: 338560 20.7093 -40.0022 149.191 -1.40219 -42.6274 -99.4562 53.7725 -142.653 19.6629 TIMING: 338560 CPU: 1075.79, 0.00312786/step Wall: 1075.79, 0.00312786/step, 0.140267 hours remaining, 237.097656 MB of memory in use. ENERGY: 338560 4049.3920 20404.5683 14547.8657 224.1871 -202944.0600 2962.9721 120.7342 0.0000 52295.6329 -108338.7079 300.5437 -160634.3408 -107967.4602 299.3089 -122.8445 -100.0207 765559.2915 -0.4943 -0.7517 PRESSURE: 338600 9.75831 -86.3442 141.838 -84.2132 -23.7306 -146.738 46.549 -151.143 183.53 GPRESSURE: 338600 46.2633 -76.8574 110.549 -10.2099 26.9079 -124.864 -23.0533 -49.0704 157.225 PRESSAVG: 338600 79.3204 -128.257 120.057 -103.085 -19.1481 -36.1452 19.8906 -42.0705 -63.8248 GPRESSAVG: 338600 77.7354 -134.249 125.41 -86.8725 -17.0938 -34.6358 12.2021 -46.7538 -63.4738 TIMING: 338600 CPU: 1075.92, 0.00314916/step Wall: 1075.92, 0.00314916/step, 0.141187 hours remaining, 237.097656 MB of memory in use. ENERGY: 338600 3974.3738 20464.9133 14584.8566 240.8763 -202880.8034 3073.0104 123.5469 0.0000 52042.8068 -108376.4193 299.0907 -160419.2261 -108007.7287 299.0269 56.5193 76.7987 765374.4249 -1.2175 -0.9441 PRESSURE: 338640 261.745 -69.8717 -93.7354 -55.9739 -126.381 196.254 -187.168 203.711 26.1768 GPRESSURE: 338640 289.951 -187.584 -76.601 -58.9485 -86.6247 235.785 -91.746 230.608 31.4747 PRESSAVG: 338640 35.991 32.8812 16.578 34.0976 -2.68886 45.119 -81.6123 56.8086 -0.071192 GPRESSAVG: 338640 39.8756 31.4816 13.0358 32.7191 -5.93892 49.1842 -65.0489 66.1649 -1.41582 TIMING: 338640 CPU: 1076.04, 0.00310263/step Wall: 1076.04, 0.00310263/step, 0.139067 hours remaining, 237.097656 MB of memory in use. ENERGY: 338640 3948.5149 20341.9636 14562.9221 249.0401 -202587.8061 2926.8669 113.8699 0.0000 52174.5115 -108270.1172 299.8476 -160444.6287 -107909.0025 298.7425 53.8468 78.2669 765572.7279 11.0770 10.8403 PRESSURE: 338680 -190.911 30.955 163.317 45.5995 25.4807 -36.4279 84.2175 -82.0248 54.5358 GPRESSURE: 338680 -107.23 113.188 162.332 200.782 27.2137 -9.82404 8.75407 -155.042 52.8298 PRESSAVG: 338680 125.323 -28.4819 60.5602 -12.5761 -88.838 79.384 -32.3588 58.2116 12.0617 GPRESSAVG: 338680 119.006 -24.2921 63.6227 -22.591 -84.1426 68.7677 -47.8265 54.3585 14.6288 TIMING: 338680 CPU: 1076.16, 0.00312996/step Wall: 1076.16, 0.00312996/step, 0.140257 hours remaining, 237.097656 MB of memory in use. ENERGY: 338680 4038.0925 20353.5430 14625.6807 257.8724 -202901.1624 3173.6253 112.1317 0.0000 52097.5448 -108242.6719 299.4053 -160340.2167 -107871.4040 298.5738 -36.9649 -9.0624 765076.3510 16.1824 16.4974 PRESSURE: 338720 222.159 3.66422 98.7288 25.466 14.9309 -117.254 66.5227 -171.147 -204.003 GPRESSURE: 338720 295.207 -75.3504 95.4251 -67.4857 -7.69491 -75.984 -73.6991 -163.846 -172.782 PRESSAVG: 338720 135.855 57.3263 -67.5545 76.1735 -88.5089 29.4081 -105.853 -22.616 29.6146 GPRESSAVG: 338720 143.261 58.3794 -80.5089 82.7097 -94.8578 37.8648 -101.782 -25.2585 29.2633 TIMING: 338720 CPU: 1076.29, 0.0031565/step Wall: 1076.29, 0.0031565/step, 0.141411 hours remaining, 237.097656 MB of memory in use. ENERGY: 338720 3960.2648 20483.6221 14563.2514 257.4512 -202895.0976 3011.3514 120.1710 0.0000 52307.4733 -108191.5125 300.6118 -160498.9857 -107827.8663 299.0278 11.0289 38.2435 764439.9624 25.6536 25.8888 PRESSURE: 338760 -206.524 -124.286 91.3813 -46.0146 -138.328 233.731 160.385 221.856 255.034 GPRESSURE: 338760 -205.81 24.3513 93.414 -27.0481 -19.0001 274.393 212.642 145.591 206.854 PRESSAVG: 338760 22.4824 -26.8467 29.8563 25.9366 -63.0917 88.168 39.1382 50.3155 25.4862 GPRESSAVG: 338760 15.7896 -32.5137 35.9057 20.905 -61.2783 84.1889 43.735 53.93 29.8206 TIMING: 338760 CPU: 1076.42, 0.00313718/step Wall: 1076.42, 0.00313718/step, 0.140511 hours remaining, 237.097656 MB of memory in use. ENERGY: 338760 3951.4779 20641.9001 14575.6010 268.3442 -202650.0974 2762.8105 104.6429 0.0000 52067.2297 -108278.0910 299.2311 -160345.3207 -107913.7170 299.5858 -29.9395 -5.9856 764350.1685 -5.0410 -5.2227 PRESSURE: 338800 326.896 -10.2174 -36.7369 74.2318 -259.743 -109.291 73.1611 -110.899 -155.595 GPRESSURE: 338800 324.239 40.2055 -33.1664 34.8211 -227.65 -1.45396 -45.5303 -42.4391 -120.856 PRESSAVG: 338800 142.289 -35.433 -4.08855 49.2822 -51.6474 -41.5039 100.136 -47.9954 48.9683 GPRESSAVG: 338800 142.991 -24.7599 2.21415 51.3173 -52.4069 -33.8794 96.0849 -47.9875 48.662 TIMING: 338800 CPU: 1076.54, 0.00311092/step Wall: 1076.54, 0.00311092/step, 0.1393 hours remaining, 237.097656 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: 338800 3982.6319 20614.5441 14587.5681 255.2220 -202708.0216 2967.0530 107.4868 0.0000 51828.8517 -108364.6641 297.8611 -160193.5157 -108008.5315 299.2815 -29.4809 -8.0889 765426.5990 46.5366 46.4153 PRESSURE: 338840 -241.079 -67.4798 -235.627 -52.1788 -128.499 -167.567 -159.935 -100.96 -8.01004 GPRESSURE: 338840 -214.813 -43.9577 -178.892 66.5614 -65.1507 -168.459 -136.597 -178.678 -15.3168 PRESSAVG: 338840 10.2407 -49.1621 -40.0401 3.08257 -3.68944 22.4335 47.5382 59.3383 -34.7878 GPRESSAVG: 338840 15.2729 -61.514 -37.9841 11.8599 -7.301 20.0636 42.5079 50.4907 -36.3177 TIMING: 338840 CPU: 1076.66, 0.00309407/step Wall: 1076.66, 0.00309407/step, 0.138511 hours remaining, 237.097656 MB of memory in use. ENERGY: 338840 3961.1367 20401.0323 14625.8898 246.8926 -202265.6918 2434.7782 116.4645 0.0000 52114.2988 -108365.1989 299.5016 -160479.4977 -108007.2108 298.9314 -125.8627 -98.4269 766591.1897 -9.4122 -9.4486 PRESSURE: 338880 412.358 113.036 12.1522 66.2796 -209.316 -168.665 -21.7935 -80.8486 100.516 GPRESSURE: 338880 430.187 -21.7875 -16.6641 156.915 -241.458 -132.549 -29.0754 -28.4187 185.254 PRESSAVG: 338880 41.0707 -45.9186 -107.527 -63.0435 -30.1718 -112.062 -74.9119 -18.4708 -48.324 GPRESSAVG: 338880 33.8096 -43.1855 -111.43 -70.9684 -24.6274 -121.82 -78.2276 -7.7493 -45.981 TIMING: 338880 CPU: 1076.79, 0.00312232/step Wall: 1076.79, 0.00312232/step, 0.139741 hours remaining, 237.097656 MB of memory in use. ENERGY: 338880 3956.1701 20431.9449 14573.0288 236.3640 -202791.0449 3047.7071 119.9169 0.0000 51935.3204 -108490.5928 298.4730 -160425.9132 -108137.9009 298.6062 101.1863 124.6613 764349.8870 -12.4750 -12.2663 PRESSURE: 338920 137.679 -48.9404 -77.6362 -116.833 77.2195 -26.2341 -164.638 4.73539 217.234 GPRESSURE: 338920 186.93 -101.702 -62.3235 -94.0371 158.62 -4.96805 -74.8521 -96.7653 155.038 PRESSAVG: 338920 -68.2033 1.51944 172.948 -62.8726 39.2923 -71.3617 108.728 -28.7775 32.2935 GPRESSAVG: 338920 -59.6653 5.25354 170.032 -67.8867 38.7484 -67.6968 111.875 -32.4852 24.3335 TIMING: 338920 CPU: 1076.91, 0.00307803/step Wall: 1076.91, 0.00307803/step, 0.137725 hours remaining, 237.097656 MB of memory in use. ENERGY: 338920 3955.1502 20440.1961 14625.2119 241.6836 -202598.2865 2743.5679 121.9126 0.0000 52043.5533 -108427.0109 299.0950 -160470.5642 -108060.7060 298.6202 144.0441 166.8626 765036.9267 1.1275 1.1389 PRESSURE: 338960 -22.8662 -247.547 183.001 -245.804 168.54 6.87923 97.5941 -0.492379 108.363 GPRESSURE: 338960 -13.6303 -259.322 248.014 -168.895 224.069 52.9528 18.6156 41.6441 110.593 PRESSAVG: 338960 60.5326 -30.2806 101.875 -65.4751 3.6298 -106.347 9.5946 -89.7419 -30.1565 GPRESSAVG: 338960 59.0802 -33.7683 99.9378 -62.3127 7.16439 -104.954 16.0928 -88.1135 -31.3351 TIMING: 338960 CPU: 1077.04, 0.00310871/step Wall: 1077.04, 0.0031087/step, 0.139062 hours remaining, 237.097656 MB of memory in use. ENERGY: 338960 4011.8875 20493.1547 14564.7353 251.1706 -202699.2596 2847.7781 118.7164 0.0000 51976.6556 -108435.1613 298.7106 -160411.8169 -108073.7080 298.5629 84.6789 107.0104 765238.9166 11.3353 11.6365 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 339000 WRITING COORDINATES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART COORDINATES PRESSURE: 339000 -78.8893 111.782 48.2792 133.019 145.468 -46.9698 8.07674 -116.192 300.739 GPRESSURE: 339000 -15.2947 132.926 63.8876 39.1822 181.585 -130.305 -44.7208 -159.062 264.884 PRESSAVG: 339000 15.7444 27.75 56.2448 39.591 17.2938 -18.4007 -17.6866 -40.7058 -62.1572 GPRESSAVG: 339000 18.7655 23.3803 58.8609 43.5626 11.9523 -17.9891 -20.5109 -39.5516 -59.5017 TIMING: 339000 CPU: 1077.23, 0.00489965/step Wall: 1077.23, 0.00489965/step, 0.219123 hours remaining, 237.097656 MB of memory in use. ENERGY: 339000 4029.9832 20446.8947 14592.9634 259.5221 -202258.9993 2470.7960 116.9456 0.0000 51898.9816 -108442.9127 298.2642 -160341.8943 -108088.9915 299.0556 122.4392 143.7245 764656.2193 -9.7064 -9.5946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 339000 WRITING VELOCITIES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 339040 -57.4798 48.6195 -109.323 87.3159 -53.2921 -118.042 -117.885 -223.322 187.846 GPRESSURE: 339040 -52.1719 -10.2059 -22.2658 134.138 -26.6453 -224.346 -141.447 -118.947 249.414 PRESSAVG: 339040 -25.5305 -6.56687 -22.4384 26.148 45.28 -1.71781 -36.3786 -92.2393 -50.5702 GPRESSAVG: 339040 -27.9089 -7.23158 -12.6075 20.2468 47.3627 -5.13904 -34.1187 -89.0991 -49.0492 TIMING: 339040 CPU: 1077.39, 0.00398773/step Wall: 1077.39, 0.00398774/step, 0.178296 hours remaining, 237.097656 MB of memory in use. ENERGY: 339040 3978.2429 20497.4463 14620.5749 246.2857 -202612.2420 2773.8470 111.6352 0.0000 52031.3025 -108352.9074 299.0246 -160384.2099 -107986.8278 298.5139 25.6914 56.8655 763768.9186 -10.2736 -9.8651 PRESSURE: 339080 -200.812 -14.4076 -264.48 -13.3922 -360.393 54.1311 -250.292 7.86187 -312.128 GPRESSURE: 339080 -203.366 -79.7958 -228.841 73.852 -315.498 -14.1672 -299.399 18.4113 -263.293 PRESSAVG: 339080 65.2485 13.6428 -159.43 35.6709 -129.222 -85.8461 -169.614 -163.809 74.5312 GPRESSAVG: 339080 67.5647 20.6094 -168.711 47.4151 -131.606 -81.7497 -163.148 -167.699 74.2985 TIMING: 339080 CPU: 1077.52, 0.00309947/step Wall: 1077.52, 0.00309948/step, 0.138547 hours remaining, 237.097656 MB of memory in use. ENERGY: 339080 4004.2180 20353.7987 14575.9499 251.1999 -202607.5596 2641.9424 113.0143 0.0000 52313.8085 -108353.6279 300.6482 -160667.4364 -107992.9952 299.9294 -291.1110 -260.7193 763962.3789 3.5192 3.4189 PRESSURE: 339120 158.143 -20.8697 95.7816 -72.0664 -233.537 -106.271 126.107 -152.242 166.083 GPRESSURE: 339120 117.289 -119.147 132.09 83.5181 -126.533 -151.061 111.486 -141.824 162.039 PRESSAVG: 339120 -31.7319 50.1294 75.9307 19.5196 26.4774 5.00077 102.126 -40.181 80.1398 GPRESSAVG: 339120 -33.2016 42.6624 76.9056 14.0265 27.9085 12.1662 92.524 -39.2734 80.5195 TIMING: 339120 CPU: 1077.64, 0.00313681/step Wall: 1077.64, 0.00313681/step, 0.140181 hours remaining, 237.097656 MB of memory in use. ENERGY: 339120 4057.4270 20523.8647 14600.1731 248.2194 -203091.3284 3185.2403 122.4034 0.0000 51954.2570 -108399.7434 298.5818 -160354.0004 -108037.9904 299.2170 30.2294 50.9318 764100.5802 24.9618 25.0755 PRESSURE: 339160 52.711 55.9573 -182.815 6.37459 -230.828 -134.931 -181.634 -187.475 -137.43 GPRESSURE: 339160 31.0215 200.257 -118.233 -78.8677 -201.247 -242.741 -71.419 -179.071 -58.1129 PRESSAVG: 339160 40.4547 51.2806 -10.0477 0.91395 -40.6544 -44.1188 9.31995 -93.313 24.2626 GPRESSAVG: 339160 37.5559 65.3273 -10.9236 -3.10676 -40.0788 -55.2898 11.7363 -91.9591 26.9171 TIMING: 339160 CPU: 1077.76, 0.00308296/step Wall: 1077.76, 0.00308297/step, 0.13774 hours remaining, 237.097656 MB of memory in use. ENERGY: 339160 4103.0386 20594.8499 14521.2222 253.7224 -202607.3796 2675.1704 117.6439 0.0000 52008.7803 -108332.9519 298.8952 -160341.7322 -107972.5322 299.8566 -105.1823 -76.1128 766511.5926 8.0210 8.1314 PRESSURE: 339200 178.843 111.272 -4.20687 69.2925 229.41 62.4111 -32.7125 76.2891 374.827 GPRESSURE: 339200 169.749 256.446 -17.2095 14.9995 264.004 22.3154 -13.9164 184.594 410.367 PRESSAVG: 339200 33.1827 78.3863 84.395 31.8664 -6.01684 27.8653 63.4596 13.5141 -15.691 GPRESSAVG: 339200 37.1979 67.7694 82.586 40.7564 -2.38421 33.2972 65.2576 9.2419 -24.8246 TIMING: 339200 CPU: 1077.89, 0.00311297/step Wall: 1077.89, 0.00311297/step, 0.139046 hours remaining, 237.097656 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: 339200 3995.4783 20475.7363 14573.8066 230.8251 -202560.5638 2914.0175 112.8734 0.0000 51979.5356 -108278.2910 298.7271 -160257.8266 -107911.4929 299.1724 261.0267 281.3735 766013.8442 3.8250 3.3297 PRESSURE: 339240 -46.4163 -119.701 -7.01976 -138.95 117.103 60.6835 -8.92709 39.846 -59.9847 GPRESSURE: 339240 9.78916 -201.981 44.0465 -105.716 171.485 -21.4887 13.7877 93.8328 -100.045 PRESSAVG: 339240 -29.3435 43.765 -61.6451 15.6519 -13.7822 26.3291 -77.2671 25.8921 27.166 GPRESSAVG: 339240 -35.2072 40.9895 -54.2715 13.4283 -11.7304 17.605 -85.5724 23.492 30.7154 TIMING: 339240 CPU: 1078.02, 0.00316291/step Wall: 1078.02, 0.00316291/step, 0.141242 hours remaining, 237.097656 MB of memory in use. ENERGY: 339240 3992.4663 20373.6164 14546.8376 268.2407 -202727.0942 2908.5275 105.1699 0.0000 52312.9739 -108219.2620 300.6434 -160532.2359 -107853.5192 299.5908 3.5672 27.0762 765482.4071 -5.3199 -5.4074 PRESSURE: 339280 152.951 -76.953 -67.8357 -98.6364 153.21 44.0902 -80.1146 -14.8217 -111.665 GPRESSURE: 339280 186.223 99.6454 -65.747 -144.112 156.868 16.8458 -25.2216 53.6457 -92.9462 PRESSAVG: 339280 1.04881 18.4457 -110.771 -2.99655 20.7257 -33.6985 -119.745 -65.425 -29.9462 GPRESSAVG: 339280 5.23665 31.9986 -117.727 -19.0598 7.01377 -26.3174 -108.405 -54.413 -21.6373 TIMING: 339280 CPU: 1078.14, 0.00311217/step Wall: 1078.14, 0.00311217/step, 0.138941 hours remaining, 237.097656 MB of memory in use. ENERGY: 339280 4101.0331 20662.0535 14622.8809 227.4918 -202855.3378 3124.1143 101.8856 0.0000 51773.9249 -108241.9537 297.5455 -160015.8786 -107892.9845 299.5612 64.8318 83.3814 766754.0924 -2.7239 -3.1290 PRESSURE: 339320 57.1864 31.1098 200.633 18.7196 47.1802 286.295 178.388 185.597 511.243 GPRESSURE: 339320 88.7015 62.3293 185.946 52.3423 88.6571 187.854 120.445 237.522 507.323 PRESSAVG: 339320 62.5775 -67.9419 34.9195 -81.0354 48.5669 63.04 23.433 -23.0676 -22.2945 GPRESSAVG: 339320 64.0834 -65.2998 38.9859 -74.353 54.7957 60.7187 15.0381 -18.9783 -29.821 TIMING: 339320 CPU: 1078.27, 0.00311672/step Wall: 1078.27, 0.00311673/step, 0.13911 hours remaining, 237.097656 MB of memory in use. ENERGY: 339320 3902.1929 20411.7432 14655.3876 246.4385 -202884.4785 3089.4876 99.2852 0.0000 52278.5921 -108201.3513 300.4458 -160479.9434 -107825.9162 299.4571 205.2033 228.2272 767299.3055 29.6166 29.6860 PRESSURE: 339360 -191.13 -34.4155 254.329 -85.0161 -125.288 135.721 163.072 11.7635 -551.237 GPRESSURE: 339360 -172.734 25.5397 174.817 -167.397 -202.719 60.9329 175.272 61.4305 -424.317 PRESSAVG: 339360 -49.008 9.58119 61.0095 -26.5036 7.71737 100.042 7.94676 -8.30492 -7.59153 GPRESSAVG: 339360 -55.6377 -4.83957 55.1282 -20.9365 7.06742 99.3843 13.8798 -18.4363 -0.795831 TIMING: 339360 CPU: 1078.39, 0.00311502/step Wall: 1078.39, 0.00311502/step, 0.138999 hours remaining, 237.097656 MB of memory in use. ENERGY: 339360 3996.3621 20614.4381 14608.6889 248.0459 -202481.5356 2820.1522 108.3133 0.0000 51993.4654 -108092.0697 298.8072 -160085.5351 -107726.7401 299.2911 -289.2183 -266.5900 767907.6705 -16.2941 -16.4554 PRESSURE: 339400 47.022 53.5159 134.173 16.0516 -257.151 148.859 -55.6032 32.222 202.133 GPRESSURE: 339400 63.6493 10.373 208.997 96.4585 -159.7 162.396 -20.2855 33.4148 175.953 PRESSAVG: 339400 103.125 6.69789 157.313 -39.8722 -38.3793 128.7 1.12702 6.48844 -19.7733 GPRESSAVG: 339400 105.052 6.37316 156.706 -44.2496 -29.758 127.542 1.17387 4.99049 -30.2981 TIMING: 339400 CPU: 1078.52, 0.00315526/step Wall: 1078.52, 0.00315526/step, 0.14076 hours remaining, 237.097656 MB of memory in use. ENERGY: 339400 3982.2438 20369.6232 14680.9167 234.8025 -202919.7572 3270.0848 119.4802 0.0000 52034.7910 -108227.8151 299.0447 -160262.6061 -107869.3933 299.0583 -2.6650 26.6342 766418.0184 14.9908 14.9988 PRESSURE: 339440 322.212 106.416 244.812 103.529 -53.382 -2.9792 84.751 -111.508 -34.0816 GPRESSURE: 339440 238.75 122.146 240.486 5.33743 0.127133 -105.945 -28.4102 -59.8398 80.036 PRESSAVG: 339440 -18.7781 -23.7948 43.9766 -43.5275 -19.257 46.7129 -131.056 -53.06 -10.0441 GPRESSAVG: 339440 -19.1588 -21.6286 48.8413 -36.246 -29.9912 48.4169 -132.582 -52.573 1.4808 TIMING: 339440 CPU: 1078.64, 0.00312413/step Wall: 1078.64, 0.00312413/step, 0.139336 hours remaining, 237.097656 MB of memory in use. ENERGY: 339440 3972.1633 20471.4273 14583.9250 251.0204 -202473.6451 2819.8213 125.3350 0.0000 52006.9982 -108242.9547 298.8849 -160249.9529 -107890.2660 299.5910 78.2495 106.3043 765311.4725 -16.0264 -15.8897 PRESSURE: 339480 -144.442 -86.7458 47.1111 -105.325 62.8266 104.046 -54.4711 30.4207 86.2689 GPRESSURE: 339480 -103.647 -58.1186 69.5895 -118.445 39.2607 35.2081 -57.8932 61.8002 139.116 PRESSAVG: 339480 -26.1621 -64.5466 177.76 -71.8597 -29.3258 -37.6797 31.6725 -132.091 -9.25199 GPRESSAVG: 339480 -23.2337 -57.9263 184.021 -77.4434 -32.8276 -47.4043 20.3811 -123.333 -11.5152 TIMING: 339480 CPU: 1078.77, 0.00311673/step Wall: 1078.77, 0.00311673/step, 0.138971 hours remaining, 237.097656 MB of memory in use. ENERGY: 339480 4010.9736 20567.7901 14622.5227 240.3473 -202741.7543 2929.2565 118.8551 0.0000 52065.0587 -108186.9504 299.2186 -160252.0091 -107826.0243 299.3834 1.5511 24.9099 764648.8101 -21.5800 -22.5255 PRESSURE: 339520 -233.747 24.6972 174.217 9.96632 22.86 -461.627 120.333 -512.982 -259.922 GPRESSURE: 339520 -217.869 -32.1669 200.491 -76.2605 -20.154 -452.347 35.2437 -575.797 -142.221 PRESSAVG: 339520 -55.3611 -86.9625 52.2038 -101.565 30.4785 -36.8262 -22.9128 -94.8527 43.0365 GPRESSAVG: 339520 -54.0253 -92.5908 43.0954 -97.9259 40.5743 -28.8578 -16.8622 -104.616 32.9744 TIMING: 339520 CPU: 1078.89, 0.00310612/step Wall: 1078.89, 0.00310612/step, 0.138464 hours remaining, 237.097656 MB of memory in use. ENERGY: 339520 4014.0671 20557.7369 14595.4817 248.6538 -202982.4293 3066.0531 114.4623 0.0000 52173.3577 -108212.6167 299.8410 -160385.9745 -107840.7855 299.3234 -156.9364 -126.7481 764928.5420 6.0513 6.5078 PRESSURE: 339560 -165.499 -37.6276 73.9104 -21.4782 -197.209 231.497 17.877 198.993 -315.821 GPRESSURE: 339560 -78.9876 2.8841 25.9276 31.1283 -201.409 195.199 50.1704 169.186 -307.695 PRESSAVG: 339560 5.31653 80.4987 -15.4309 83.7785 -44.5439 -91.486 -62.9313 -139.513 25.2522 GPRESSAVG: 339560 9.21276 70.7918 -9.02963 85.8031 -50.6775 -92.0065 -63.3509 -144.278 28.354 TIMING: 339560 CPU: 1079.02, 0.00313026/step Wall: 1079.02, 0.00313026/step, 0.139505 hours remaining, 237.097656 MB of memory in use. ENERGY: 339560 3997.6184 20477.0579 14675.9400 262.3025 -202622.6788 2859.0710 106.8853 0.0000 52055.3617 -108188.4422 299.1629 -160243.8039 -107815.5945 299.5162 -226.1763 -196.0306 764933.9070 -4.6584 -4.3702 PRESSURE: 339600 429.376 -182.143 -51.6535 -172.17 -7.41798 -16.361 -104.352 -91.8387 -150.81 GPRESSURE: 339600 400.621 -190.339 -144.922 -164.647 73.4836 -49.2645 -82.6375 0.693346 -138.999 PRESSAVG: 339600 -54.5998 -98.3983 82.3765 -89.2951 -30.5419 79.5808 24.71 23.3771 -28.9109 GPRESSAVG: 339600 -68.6398 -84.448 81.7881 -89.3506 -23.26 82.6874 32.679 34.4036 -25.0276 TIMING: 339600 CPU: 1079.14, 0.00310162/step Wall: 1079.14, 0.00310162/step, 0.138194 hours remaining, 237.097656 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: 339600 3989.5988 20721.8214 14656.5999 235.5236 -202437.4985 2686.4498 99.5813 0.0000 51987.9973 -108059.9264 298.7757 -160047.9237 -107705.6842 299.0099 90.3827 111.7018 764677.2226 -38.0176 -38.9758 PRESSURE: 339640 -75.3644 -47.5189 151.614 -42.2132 -93.9866 140.295 129.155 34.6033 -7.49299 GPRESSURE: 339640 -46.3194 -85.3086 130.897 32.2883 -52.9816 3.7315 42.1019 48.1269 -7.77596 PRESSAVG: 339640 -105.255 -25.4913 49.4264 -22.0855 124.204 -76.6554 9.35288 -162.54 -7.62126 GPRESSAVG: 339640 -92.3329 -28.1822 43.5764 -31.6078 114.082 -78.2622 10.3361 -171.48 -10.609 TIMING: 339640 CPU: 1079.26, 0.00311969/step Wall: 1079.26, 0.0031197/step, 0.138965 hours remaining, 237.097656 MB of memory in use. ENERGY: 339640 3974.8156 20625.4048 14665.9200 249.6978 -202739.2208 2913.1635 110.8353 0.0000 52023.1378 -108176.2461 298.9777 -160199.3838 -107819.5044 299.8467 -58.9480 -35.6923 765822.5283 3.7758 3.7134 PRESSURE: 339680 97.8601 59.7664 56.0882 62.3849 163.431 -26.89 23.8358 -111.306 1.16951 GPRESSURE: 339680 93.815 -68.2877 69.5315 138.184 221.32 87.5263 -51.8808 -176.704 28.9371 PRESSAVG: 339680 81.5908 -54.7245 -16.336 -48.4509 53.2756 79.7431 -41.6436 -2.76696 -24.2274 GPRESSAVG: 339680 77.7766 -57.0552 -11.255 -33.1859 59.1148 84.8537 -40.6989 0.23635 -24.9163 TIMING: 339680 CPU: 1079.39, 0.00309331/step Wall: 1079.39, 0.00309331/step, 0.137755 hours remaining, 237.097656 MB of memory in use. ENERGY: 339680 4045.2741 20611.2977 14629.5740 245.7729 -203114.7348 3300.4835 111.4122 0.0000 52126.4839 -108044.4366 299.5716 -160170.9205 -107680.3562 299.9241 87.4868 114.6906 765088.9222 36.8797 37.3250 PRESSURE: 339720 -196.935 -35.4227 -176.003 -25.1144 174.559 147.495 -190.335 107.544 -240.763 GPRESSURE: 339720 -145.159 9.29076 -113.045 -19.8997 263.372 176.737 -66.6579 -8.93477 -299.369 PRESSAVG: 339720 -76.5772 43.9072 -55.7227 51.6689 219.893 61.686 -84.4968 -6.75535 16.1397 GPRESSAVG: 339720 -78.1596 44.4407 -55.3033 42.156 217.295 67.8545 -85.05 -16.3476 20.0582 TIMING: 339720 CPU: 1079.51, 0.00310776/step Wall: 1079.51, 0.00310776/step, 0.138364 hours remaining, 237.097656 MB of memory in use. ENERGY: 339720 4053.1077 20556.5127 14672.7772 243.2381 -202889.7045 2950.0017 104.4339 0.0000 52219.2164 -108090.4168 300.1046 -160309.6332 -107729.9027 300.0764 -87.7130 -60.3855 765254.6298 53.1519 53.0647 PRESSURE: 339760 288.282 219.945 -63.9808 226.152 114.046 -147.748 -100.942 -144.399 -20.6384 GPRESSURE: 339760 255.858 286.52 -137.439 216.827 155.407 -49.8475 -115.618 -139.184 57.9102 PRESSAVG: 339760 -180.74 22.0063 -107.234 29.4771 225.468 64.03 -125.753 53.7484 -26.2765 GPRESSAVG: 339760 -179.822 31.016 -107.245 26.6414 227.811 52.5686 -128.842 65.056 -30.4293 TIMING: 339760 CPU: 1079.64, 0.00310508/step Wall: 1079.64, 0.00310508/step, 0.13821 hours remaining, 237.097656 MB of memory in use. ENERGY: 339760 4093.2187 20406.7794 14667.9103 264.0625 -202936.0539 2992.2228 111.1146 0.0000 52163.1102 -108237.6355 299.7821 -160400.7457 -107880.1228 299.6691 127.2298 156.3921 764883.9017 6.1505 5.8530 PRESSURE: 339800 165.147 -47.1428 -67.8253 -22.7115 220.892 177.416 -116.356 209.08 0.461756 GPRESSURE: 339800 281.254 -54.1924 -42.4053 3.13435 162.285 102.696 -62.4951 193.147 5.55138 PRESSAVG: 339800 -71.1787 3.16372 33.6587 22.086 86.7872 7.62599 -14.8912 10.897 21.1681 GPRESSAVG: 339800 -74.5728 -4.20627 33.5193 28.9741 89.8279 8.78442 -15.6408 12.069 22.1591 TIMING: 339800 CPU: 1079.76, 0.00310541/step Wall: 1079.76, 0.00310541/step, 0.138191 hours remaining, 237.097656 MB of memory in use. ENERGY: 339800 3972.0339 20358.3484 14623.9419 259.9218 -202688.5568 2980.8687 100.8556 0.0000 52210.6205 -108181.9661 300.0552 -160392.5866 -107815.9862 300.0024 128.8336 149.6968 765305.7878 12.2589 12.4714 PRESSURE: 339840 -92.2833 -37.9207 26.0694 -23.3617 80.5226 92.8858 1.3551 119.033 35.7431 GPRESSURE: 339840 -65.2575 27.2107 45.5055 -45.1021 119.986 136.19 -59.7434 63.8394 47.0552 PRESSAVG: 339840 -6.62253 -17.4661 -67.9486 -1.18684 -54.9505 -17.0088 -108.364 15.6374 -6.7778 GPRESSAVG: 339840 -2.60821 -17.555 -69.9132 -0.39364 -56.0162 -19.6128 -116.578 15.4874 -10.8147 TIMING: 339840 CPU: 1079.88, 0.00310678/step Wall: 1079.88, 0.00310678/step, 0.138217 hours remaining, 237.097656 MB of memory in use. ENERGY: 339840 3967.2915 20511.5924 14600.7036 240.7618 -202637.9444 2780.9790 107.1177 0.0000 52208.4500 -108221.0484 300.0427 -160429.4984 -107850.6650 299.9480 7.9942 33.9279 765692.0042 -22.7836 -23.1464 PRESSURE: 339880 -382.527 210.079 -87.3185 231.121 51.4506 -178.018 -123 -177.348 -169.471 GPRESSURE: 339880 -276.001 94.3039 -25.076 133.804 24.7697 -81.828 -43.7838 -251.353 -181.39 PRESSAVG: 339880 12.4865 -52.7545 -116.42 -32.6465 17.3686 -34.935 -142.967 -8.03343 -10.6673 GPRESSAVG: 339880 14.4208 -55.9963 -115.517 -39.5596 14.4789 -31.3299 -126.409 -12.3006 -8.57509 TIMING: 339880 CPU: 1080.01, 0.00308351/step Wall: 1080.01, 0.00308351/step, 0.137148 hours remaining, 237.097656 MB of memory in use. ENERGY: 339880 3918.9456 20661.5997 14628.3488 263.0596 -202433.9153 2661.4547 122.1891 0.0000 52060.7541 -108117.5637 299.1939 -160178.3178 -107751.0678 299.5233 -166.8492 -144.2070 766317.6510 6.3960 6.7749 PRESSURE: 339920 -403.887 -293.908 21.6019 -240.294 -575.024 -33.5126 1.91378 -77.5398 357.158 GPRESSURE: 339920 -361.334 -195.308 11.0754 -108.73 -526.615 -96.2866 42.5993 -73.2987 337.507 PRESSAVG: 339920 -32.5626 -39.1708 8.87133 -4.21399 -131.466 18.0432 -32.1428 3.31073 -1.08283 GPRESSAVG: 339920 -35.4614 -30.4715 12.5385 -2.19709 -126.99 20.8582 -43.2777 6.40525 -3.62125 TIMING: 339920 CPU: 1080.13, 0.00309295/step Wall: 1080.13, 0.00309295/step, 0.137533 hours remaining, 237.097656 MB of memory in use. ENERGY: 339920 3960.6041 20615.7565 14642.8777 253.8610 -202400.5819 2492.2035 115.9062 0.0000 52222.1144 -108097.2584 300.1212 -160319.3728 -107743.9304 299.3787 -207.2512 -183.4805 766698.5788 -55.0373 -55.3575 PRESSURE: 339960 -12.7848 -21.6261 11.5585 60.9988 -186.672 -181.01 54.0929 -276.282 -367.418 GPRESSURE: 339960 60.9282 -111.79 -22.7399 46.1012 -155.682 -167.385 66.6418 -295.036 -396.47 PRESSAVG: 339960 56.2422 -43.341 19.7422 28.6006 -62.1939 -157.41 36.588 -225.763 34.4043 GPRESSAVG: 339960 55.2083 -41.2345 15.2035 26.3284 -64.9995 -159.484 38.6382 -236.201 39.244 TIMING: 339960 CPU: 1080.26, 0.00311121/step Wall: 1080.26, 0.00311121/step, 0.138311 hours remaining, 237.097656 MB of memory in use. ENERGY: 339960 3926.3739 20568.3864 14617.8135 265.1011 -202684.7860 2795.2198 105.4292 0.0000 52256.3252 -108150.1369 300.3178 -160406.4621 -107786.6906 299.9679 -188.9583 -163.7413 766166.8942 9.4842 9.8176 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 -88.7484 -95.0175 -62.8906 14.339 -109.346 151.972 -17.6686 -0.748407 110.018 GPRESSURE: 340000 -76.777 25.0306 -65.5053 13.8663 -57.0176 198.908 119.687 -25.9951 122.805 PRESSAVG: 340000 71.1989 -73.5101 -13.1918 27.8676 -39.2254 72.7406 48.0051 -41.7932 -4.96571 GPRESSAVG: 340000 72.5291 -78.83 -11.2814 36.7031 -38.7082 73.3159 52.4402 -25.8521 -6.5807 TIMING: 340000 CPU: 1080.46, 0.00521367/step Wall: 1080.46, 0.00521367/step, 0.231719 hours remaining, 237.097656 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: 340000 4057.9827 20558.1394 14676.7202 249.0047 -202620.0449 2835.9381 112.4830 0.0000 52042.0935 -108087.6833 299.0866 -160129.7768 -107723.8341 299.4624 -29.3588 -3.6634 766295.6981 9.0026 9.0801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 PRESSURE: 340040 204.259 0.962229 -138.992 79.817 105.89 -100.471 -100.304 -291.09 68.2588 GPRESSURE: 340040 283.07 64.2974 -71.3174 24.8256 140.405 -161.804 -81.5455 -132.41 24.0073 PRESSAVG: 340040 -30.079 -97.5342 -52.8393 1.9504 -4.19117 65.3535 -9.50894 -122.082 2.03911 GPRESSAVG: 340040 -31.7074 -96.9035 -54.4491 5.03473 -6.61689 66.4417 -6.418 -129.259 5.5129 TIMING: 340040 CPU: 1080.61, 0.00373384/step Wall: 1080.61, 0.00373383/step, 0.165907 hours remaining, 237.097656 MB of memory in use. ENERGY: 340040 3983.0609 20790.4693 14664.1579 260.9596 -202617.7908 2860.9553 105.1060 0.0000 51850.8930 -108102.1888 297.9878 -159953.0818 -107749.5830 299.2260 126.1358 149.1608 765491.5231 -10.7437 -10.9371 PRESSURE: 340080 -178.46 -19.2204 56.4224 22.8689 247.728 108.927 25.1161 -56.4781 8.36668 GPRESSURE: 340080 -183.052 -38.4357 59.1367 35.6346 248.307 171.529 -57.4041 -9.02928 92.7821 PRESSAVG: 340080 -106.784 -91.4364 -97.1262 -33.2683 1.72212 101.159 -94.3711 -82.5154 -25.6664 GPRESSAVG: 340080 -101.792 -99.1018 -94.229 -41.6025 -1.06261 104.01 -104.934 -85.5002 -27.7629 TIMING: 340080 CPU: 1080.74, 0.00315304/step Wall: 1080.74, 0.00315304/step, 0.140065 hours remaining, 237.097656 MB of memory in use. ENERGY: 340080 3978.3674 20567.0039 14748.0268 260.8509 -203189.2181 3148.2137 105.3415 0.0000 52125.3258 -108256.0881 299.5650 -160381.4139 -107895.2056 299.9390 25.8782 52.6792 764904.8454 -43.5760 -43.5393 PRESSURE: 340120 110.767 -50.679 -38.3268 -41.2787 -97.5551 122.423 -154.91 53.2745 239.123 GPRESSURE: 340120 98.1162 -73.2693 7.06985 110.472 -38.8343 72.1682 -91.4182 -104.432 266.012 PRESSAVG: 340120 67.4302 -4.19201 -21.9586 28.3322 -14.9317 86.7364 -94.9587 -20.7163 51.8573 GPRESSAVG: 340120 60.0408 1.60236 -28.3889 30.7602 -10.487 81.2771 -82.7788 -21.666 55.0625 TIMING: 340120 CPU: 1080.87, 0.00314108/step Wall: 1080.87, 0.00314108/step, 0.139499 hours remaining, 237.097656 MB of memory in use. ENERGY: 340120 4004.1626 20647.9064 14695.9759 261.6233 -203332.6413 3236.6767 110.3235 0.0000 51936.3111 -108439.6618 298.4787 -160375.9729 -108075.0562 298.9894 84.1117 108.4313 765419.9873 34.7852 34.8721 PRESSURE: 340160 -0.404632 -128.502 411.331 -149.434 202.962 -116.99 299.972 -66.7264 -268.321 GPRESSURE: 340160 50.9659 -128.866 379.354 -183.125 209.966 -76.611 402.424 -36.3921 -246.87 PRESSAVG: 340160 103.035 -33.2607 154.834 -44.9865 -112.182 -82.5065 37.3399 -87.4555 -7.78579 GPRESSAVG: 340160 104.614 -31.8349 155.71 -48.328 -113.957 -79.1568 31.7185 -81.6772 -7.27993 TIMING: 340160 CPU: 1080.99, 0.00311089/step Wall: 1080.99, 0.00311089/step, 0.138123 hours remaining, 237.097656 MB of memory in use. ENERGY: 340160 3932.8204 20411.3233 14692.9248 259.2530 -203003.4385 3162.6981 123.7619 0.0000 51973.3035 -108447.3535 298.6913 -160420.6571 -108087.9664 298.7312 -21.9214 4.6873 765669.4153 -5.6443 -5.5408 PRESSURE: 340200 -59.2767 111.516 -30.4321 103.613 -116.404 -180.631 -184.561 -58.7003 -275.508 GPRESSURE: 340200 -68.5909 126.384 -9.47679 163.982 4.78341 -194.057 -123.215 -136.771 -330.186 PRESSAVG: 340200 -104.313 37.3066 4.93821 17.4319 70.9562 -160.632 -123.298 -73.5815 6.93467 GPRESSAVG: 340200 -99.8482 35.2785 5.473 5.20608 72.1775 -164.231 -123.52 -72.8042 -0.53326 TIMING: 340200 CPU: 1081.12, 0.00312089/step Wall: 1081.12, 0.00312089/step, 0.138533 hours remaining, 237.097656 MB of memory in use. ENERGY: 340200 3982.7579 20375.7562 14624.7325 271.2847 -202628.0428 2651.7442 123.2884 0.0000 52219.7362 -108378.7427 300.1075 -160598.4790 -108008.6724 298.8317 -150.3963 -131.3313 765608.7923 -8.8075 -9.4013 PRESSURE: 340240 78.5815 -186.175 48.411 -199.183 -178.057 -144.467 -53.2517 -30.2853 31.566 GPRESSURE: 340240 136.506 -250.15 67.4681 -135.139 -141.312 -111.474 -69.2341 9.18401 34.4968 PRESSAVG: 340240 -89.5106 -44.3605 -9.83611 -42.9819 19.6146 -103.124 -152.038 22.3891 -20.8573 GPRESSAVG: 340240 -90.0471 -45.6782 -7.0971 -21.5083 16.8653 -103.315 -159.093 20.3549 -17.2478 TIMING: 340240 CPU: 1081.24, 0.00314884/step Wall: 1081.24, 0.00314884/step, 0.139739 hours remaining, 237.097656 MB of memory in use. ENERGY: 340240 3903.0711 20571.3028 14678.4383 242.3193 -203311.4621 3146.0108 113.3727 0.0000 52307.1055 -108349.8415 300.6097 -160656.9471 -107990.1801 299.4961 -22.6366 9.8970 764588.5478 -30.2511 -30.1432 PRESSURE: 340280 -60.1742 -136.18 -43.5628 -164.383 -98.3552 43.4563 -13.0621 200.545 128.725 GPRESSURE: 340280 -116.611 -217.039 -40.5351 -130.88 -47.6891 32.7881 45.2007 187.062 199.666 PRESSAVG: 340280 43.5925 64.0063 72.2876 37.275 144.021 -127.867 41.4508 9.68859 -6.94414 GPRESSAVG: 340280 45.4196 63.813 75.638 26.4556 143.25 -124.675 42.0381 6.38349 -7.73179 TIMING: 340280 CPU: 1081.37, 0.00312921/step Wall: 1081.37, 0.00312921/step, 0.138833 hours remaining, 237.097656 MB of memory in use. ENERGY: 340280 3990.7273 20543.9220 14669.9058 235.3818 -203063.2333 2863.5331 109.0364 0.0000 52220.6029 -108430.1239 300.1125 -160650.7268 -108070.6873 299.8933 -9.9350 11.7886 764386.2441 60.2229 60.3126 LDB: ============= START OF LOAD BALANCING ============== 1094.56 LDB: ============== END OF LOAD BALANCING =============== 1094.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1094.56 PRESSURE: 340320 28.6664 63.3919 48.8968 41.7054 -304.104 52.6228 98.0194 127.271 -277.559 GPRESSURE: 340320 26.8096 151.982 -45.2583 73.6449 -225.438 -7.40852 166.29 69.2136 -278.804 PRESSAVG: 340320 8.67385 97.7258 -81.0257 74.2639 -95.8495 -133.665 -35.8895 1.72591 26.1427 GPRESSAVG: 340320 8.66458 104.765 -78.2001 68.754 -95.919 -138.656 -45.6781 -2.52513 26.284 TIMING: 340320 CPU: 1081.49, 0.00319813/step Wall: 1081.49, 0.00319813/step, 0.141855 hours remaining, 240.183594 MB of memory in use. ENERGY: 340320 3964.3439 20357.8635 14661.2240 247.3244 -202936.7794 3030.5189 116.0204 0.0000 52055.0428 -108504.4415 299.1610 -160559.4842 -108132.4434 299.0681 -184.3321 -159.1441 764573.0389 -20.3443 -20.3235 PRESSURE: 340360 127.143 24.763 -179.301 10.3314 14.0532 322.75 -124.3 275.396 336.01 GPRESSURE: 340360 49.4919 -35.1735 -149.845 37.8657 112.333 306.735 -125.339 256.024 394.918 PRESSAVG: 340360 -4.86567 3.61239 -182.41 -13.495 55.0067 63.6023 -127.762 80.4723 -19.3178 GPRESSAVG: 340360 -8.22762 -3.09856 -184.999 -4.12202 61.4252 65.5327 -110.957 86.796 -21.6254 TIMING: 340360 CPU: 1081.62, 0.00311826/step Wall: 1081.62, 0.00311826/step, 0.138277 hours remaining, 240.253906 MB of memory in use. ENERGY: 340360 3989.2522 20661.5477 14655.5613 245.4564 -203182.3741 3052.5619 105.0615 0.0000 51951.7670 -108521.1661 298.5675 -160472.9331 -108159.1382 298.9060 159.0686 185.5809 763212.4347 10.2744 10.5241 LDB: ============= START OF LOAD BALANCING ============== 1094.88 LDB: Largest compute 6994 load 0.029167 is 14.9% of average load 0.195997 LDB: Average compute 0.004400 is 2.2% of average load 0.195997 LDB: TIME 1094.88 LOAD: AVG 0.195997 MAX 0.217558 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.309 MB LDB: TIME 1094.88 LOAD: AVG 0.195997 MAX 0.217558 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.309 MB LDB: TIME 1094.88 LOAD: AVG 0.195997 MAX 0.217558 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.309 MB LDB: ============== END OF LOAD BALANCING =============== 1094.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1094.89 PRESSURE: 340400 67.5328 -85.547 -173.487 -123.88 32.7918 -113.818 -121.09 -268.62 51.5514 GPRESSURE: 340400 164.245 -107.381 -73.7819 -158.07 -44.7792 -119.777 -126.704 -167.633 135.412 PRESSAVG: 340400 89.9811 -27.4096 -137.039 -55.4424 45.8424 98.1943 -78.3341 -18.0508 30.3486 GPRESSAVG: 340400 90.1641 -20.8154 -140.503 -53.5017 40.8901 88.1706 -82.5845 -11.7064 35.1226 TIMING: 340400 CPU: 1081.76, 0.00341142/step Wall: 1081.76, 0.00341141/step, 0.151239 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340400 4034.0376 20457.8950 14673.4107 247.1494 -203037.3093 2998.5399 112.2500 0.0000 51934.4084 -108579.6183 298.4678 -160514.0267 -108219.4497 299.2881 50.6253 84.9591 764676.4886 55.3907 55.3923 PRESSURE: 340440 -63.8354 -162.106 -158.751 -219.133 -110.665 102.555 -88.781 -2.87756 77.3532 GPRESSURE: 340440 -44.9044 -65.6384 -111.793 -242.553 26.3067 212.554 1.10532 -4.30303 -10.082 PRESSAVG: 340440 90.2736 -17.6162 -153.948 -77.5647 -12.1557 42.15 -104.883 -90.4869 -1.96124 GPRESSAVG: 340440 96.4367 -14.4828 -150.122 -89.8007 -10.1938 53.2552 -101.713 -94.676 -10.6591 TIMING: 340440 CPU: 1081.88, 0.00311683/step Wall: 1081.88, 0.00311683/step, 0.138145 hours remaining, 238.839844 MB of memory in use. ENERGY: 340440 3978.5885 20584.1688 14616.3269 234.5401 -202551.4016 2738.8378 114.9990 0.0000 51679.5057 -108604.4347 297.0028 -160283.9404 -108246.5358 298.7980 -32.3825 -9.5599 766367.3521 25.3856 25.1946 PRESSURE: 340480 -290.6 160.069 -56.88 164.109 -423.539 16.7679 18.036 -4.5436 -462.023 GPRESSURE: 340480 -278.672 19.5162 -121.182 153.668 -434.536 24.5727 34.4535 19.8459 -387.441 PRESSAVG: 340480 69.1647 -78.3966 -165.808 -98.8663 -24.5392 38.1957 -85.9836 -23.4904 -83.3834 GPRESSAVG: 340480 61.5445 -84.0911 -173.021 -86.4231 -25.2428 42.8776 -87.9454 -32.7067 -75.2519 TIMING: 340480 CPU: 1082, 0.00311235/step Wall: 1082, 0.00311235/step, 0.137912 hours remaining, 238.839844 MB of memory in use. ENERGY: 340480 3923.6079 20456.8343 14607.2010 242.1561 -202882.5736 2806.0184 120.1121 0.0000 52116.0590 -108610.5847 299.5117 -160726.6437 -108236.8861 298.5673 -392.0539 -366.8831 766448.1082 -12.9193 -12.9834 PRESSURE: 340520 60.1742 -49.6347 -390.609 1.74778 -217.472 41.2638 -305.318 95.3203 -60.9016 GPRESSURE: 340520 220.488 20.7759 -324.806 -20.2704 -206.452 -68.0358 -196.708 231.385 -167.628 PRESSAVG: 340520 43.4816 -71.9751 -157.692 -41.1505 -125.811 -122.293 -69.0136 -96.3794 -16.191 GPRESSAVG: 340520 47.913 -72.7043 -148.511 -48.9744 -126.552 -125.641 -65.9326 -97.3149 -18.5873 TIMING: 340520 CPU: 1082.13, 0.00309862/step Wall: 1082.13, 0.00309862/step, 0.137269 hours remaining, 238.839844 MB of memory in use. ENERGY: 340520 3891.6892 20566.6263 14552.3517 274.3619 -203115.0375 3031.0257 108.4672 0.0000 51942.2613 -108748.2541 298.5129 -160690.5155 -108384.4416 298.4762 -72.7330 -51.1976 765976.8148 -32.8400 -32.4088 PRESSURE: 340560 -3.19827 -263.325 -122.731 -169.912 -71.1838 -208.305 -77.1711 -75.7901 183.274 GPRESSURE: 340560 -48.8039 -274.691 -147.346 -143.868 20.4838 -180.528 -141.545 -8.09713 221.697 PRESSAVG: 340560 117.225 -136.891 -135.753 -59.7196 -33.5185 -122.006 -67.9491 -26.2445 -14.5421 GPRESSAVG: 340560 114.527 -132.688 -140.802 -55.7521 -30.1949 -126.57 -79.1266 -14.1694 -15.3514 TIMING: 340560 CPU: 1082.25, 0.00312204/step Wall: 1082.25, 0.00312205/step, 0.138272 hours remaining, 238.839844 MB of memory in use. ENERGY: 340560 3959.1623 20407.4092 14618.9661 234.6863 -203230.4431 3188.5410 119.5599 0.0000 51917.5336 -108784.5846 298.3708 -160702.1182 -108409.9969 298.2003 36.2974 64.4589 765420.7438 23.0547 22.9936 PRESSURE: 340600 132.713 -163.382 51.2841 -93.3608 -86.6176 -160.587 57.5407 -23.2258 -112.326 GPRESSURE: 340600 188.096 -200.894 -31.1576 -149.824 -41.7348 -184.237 109.689 49.8457 -146.404 PRESSAVG: 340600 41.9048 -142.373 -9.81528 -60.2404 -13.2958 -131.55 10.7365 7.62761 -31.7411 GPRESSAVG: 340600 33.6668 -134.212 -13.1028 -68.8723 -13.7772 -128.616 20.5513 6.34147 -25.0156 TIMING: 340600 CPU: 1082.38, 0.00314417/step Wall: 1082.38, 0.00314417/step, 0.139217 hours remaining, 238.839844 MB of memory in use. ENERGY: 340600 3964.6643 20571.1811 14619.0357 243.6084 -202958.4589 2832.0699 112.6324 0.0000 51879.1845 -108736.0826 298.1504 -160615.2670 -108379.9356 298.6719 -22.0768 -0.0144 765386.2170 -1.0440 -1.7087 PRESSURE: 340640 16.143 56.4343 -129.041 67.358 28.7611 -38.9131 -91.5039 37.6005 -88.7071 GPRESSURE: 340640 27.8835 -16.4545 -105.274 136.474 10.4015 6.9128 10.2713 -75.5232 -2.54346 PRESSAVG: 340640 6.36909 -84.9938 -96.6104 -50.1877 -36.4649 -27.0894 -75.1965 95.5762 -47.7577 GPRESSAVG: 340640 17.4156 -101.94 -96.3081 -37.3388 -42.2692 -24.0806 -73.9216 89.4564 -52.9246 TIMING: 340640 CPU: 1082.51, 0.00316374/step Wall: 1082.51, 0.00316374/step, 0.140048 hours remaining, 238.839844 MB of memory in use. ENERGY: 340640 3956.3747 20547.2238 14648.7825 231.1185 -203052.8184 2966.5734 99.0714 0.0000 51943.6575 -108660.0167 298.5209 -160603.6741 -108301.3033 298.5847 -14.6010 11.9138 764826.1338 -25.9512 -25.9261 PRESSURE: 340680 179.806 34.3415 -148.763 -1.00004 -26.769 12.0966 -76.4909 -26.2172 -208.078 GPRESSURE: 340680 160.67 35.3793 -191.985 -72.8415 72.2884 32.4789 42.2311 -15.9895 -238.23 PRESSAVG: 340680 158.2 -10.3522 -78.4176 -16.1216 -44.1078 -7.81601 -15.4557 -3.12947 55.0348 GPRESSAVG: 340680 148.524 -13.8503 -78.0047 -17.3634 -36.127 -6.89671 -13.6214 -1.64361 55.1114 TIMING: 340680 CPU: 1082.63, 0.0031427/step Wall: 1082.63, 0.0031427/step, 0.139082 hours remaining, 238.839844 MB of memory in use. ENERGY: 340680 3953.0707 20621.1663 14648.6442 255.3106 -203425.5188 3144.0742 99.6746 0.0000 52094.2951 -108609.2832 299.3866 -160703.5783 -108257.1319 299.4903 -18.3468 -1.7572 764499.5106 56.3758 55.8360 PRESSURE: 340720 -565.057 -152.134 86.8913 -187.821 -33.2791 -11.7335 111.854 -93.7603 -74.9044 GPRESSURE: 340720 -447.814 -212.264 94.5884 -112.139 -33.91 -68.3867 67.1716 -41.8474 -109.121 PRESSAVG: 340720 2.83588 -2.20032 -20.601 -46.0274 -37.9387 151.29 34.6594 81.4572 -18.1066 GPRESSAVG: 340720 13.9348 7.08692 -16.8691 -52.5499 -42.4366 152.02 25.4422 78.721 -23.4536 TIMING: 340720 CPU: 1082.76, 0.00312424/step Wall: 1082.76, 0.00312424/step, 0.13823 hours remaining, 238.839844 MB of memory in use. ENERGY: 340720 4060.2040 20325.2630 14704.9807 250.3774 -202494.3697 2583.7538 110.1011 0.0000 51789.0876 -108670.6020 297.6326 -160459.6896 -108305.7589 298.6125 -224.4134 -196.9484 766230.0469 -17.7365 -17.3185 PRESSURE: 340760 -22.1448 107.114 -162.096 59.0109 -17.6162 161.268 -147.003 47.0879 366.854 GPRESSURE: 340760 10.0655 99.5567 -158.901 55.156 10.8015 149.261 -28.9035 24.7564 374.127 PRESSAVG: 340760 66.7506 36.1223 -74.4031 -2.32692 -1.74219 183.389 -70.0144 87.6709 -7.28809 GPRESSAVG: 340760 63.8635 32.3462 -74.1817 1.43794 -5.24251 169.995 -65.6442 100.514 -2.72677 TIMING: 340760 CPU: 1082.88, 0.00309756/step Wall: 1082.88, 0.00309756/step, 0.137015 hours remaining, 238.839844 MB of memory in use. ENERGY: 340760 3971.9542 20420.5091 14669.0616 229.0690 -203357.4070 3278.7097 112.0786 0.0000 51991.8322 -108684.1928 298.7978 -160676.0250 -108326.4286 298.6995 109.0311 131.6646 765233.7360 19.2401 18.6314 PRESSURE: 340800 75.0583 97.0346 13.4761 57.2968 118.626 48.656 -34.3564 -19.6889 -281.14 GPRESSURE: 340800 126.978 142.232 -20.2576 40.6989 85.5975 37.3775 68.7071 79.8608 -207.491 PRESSAVG: 340800 106.667 3.57972 -95.0283 -46.1818 -56.7492 121.747 -103.542 28.2102 7.36839 GPRESSAVG: 340800 105.065 11.631 -91.3251 -49.1751 -53.5479 129.603 -105.74 18.5452 6.5087 TIMING: 340800 CPU: 1083, 0.00311926/step Wall: 1083, 0.00311927/step, 0.137941 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340800 3972.1404 20464.8931 14569.6547 241.4374 -202916.1874 3076.2817 111.0910 0.0000 51949.8707 -108530.8183 298.5566 -160480.6890 -108174.9060 299.3481 -29.1520 1.6946 765813.1771 19.0953 19.3419 PRESSURE: 340840 -198.785 -66.492 -184.705 -78.5756 -421.873 -41.1877 -303.53 -63.8456 -109.578 GPRESSURE: 340840 -80.8774 20.6265 -183.618 -61.8155 -445.238 -81.4288 -283.902 60.1522 -136.497 PRESSAVG: 340840 47.9569 49.2936 97.6114 24.9719 -80.1314 7.25508 -0.163347 -55.5872 -23.403 GPRESSAVG: 340840 47.6794 49.3291 90.6146 21.5632 -80.8295 13.4104 5.24042 -61.7422 -23.0219 TIMING: 340840 CPU: 1083.13, 0.00312133/step Wall: 1083.13, 0.00312133/step, 0.137998 hours remaining, 238.839844 MB of memory in use. ENERGY: 340840 3967.6971 20431.7614 14604.6415 248.2047 -202801.0298 2800.1800 117.0984 0.0000 52097.0607 -108534.3861 299.4025 -160631.4468 -108164.6639 298.7922 -243.4120 -220.8709 767379.3077 -18.5258 -18.7240 PRESSURE: 340880 -20.6079 185.785 135.916 164.518 160.469 -33.1771 91.9132 48.8982 205.38 GPRESSURE: 340880 -24.71 196.708 129.906 79.7436 167.768 67.0265 -19.4543 3.0426 282.001 PRESSAVG: 340880 -91.9096 16.9179 17.6749 3.71875 -14.8783 -14.1222 -59.7562 23.08 -25.061 GPRESSAVG: 340880 -93.1568 13.5074 23.898 5.84059 -14.1256 -14.8927 -65.1889 29.5791 -23.376 TIMING: 340880 CPU: 1083.25, 0.00311608/step Wall: 1083.25, 0.00311608/step, 0.137731 hours remaining, 238.839844 MB of memory in use. ENERGY: 340880 3915.8979 20544.4904 14583.3539 252.4833 -203543.1295 3458.3529 112.4794 0.0000 52118.0590 -108558.0127 299.5232 -160676.0716 -108211.7627 299.1003 115.0804 141.6861 765202.7661 -43.9496 -43.5528 PRESSURE: 340920 -374.461 -90.1879 -246.985 -144.647 -481.994 -181.504 -184.157 -57.7222 -127.27 GPRESSURE: 340920 -387.57 -81.7962 -365.184 -222.22 -433.586 -202.408 -113.429 -164.852 -98.093 PRESSAVG: 340920 33.8113 -12.6563 9.92759 -56.1024 46.8138 -215.04 22.6329 -110.282 80.4998 GPRESSAVG: 340920 31.3308 -18.6956 -7.75832 -54.7387 48.5263 -220.92 27.8335 -114.06 82.0181 TIMING: 340920 CPU: 1083.38, 0.00309295/step Wall: 1083.38, 0.00309295/step, 0.136674 hours remaining, 238.839844 MB of memory in use. ENERGY: 340920 4003.9419 20567.2509 14649.7148 259.0996 -203155.1788 2971.6220 116.3791 0.0000 52041.0021 -108546.1683 299.0804 -160587.1704 -108189.0447 299.2023 -327.9083 -306.4164 766620.8296 53.7083 53.9584 PRESSURE: 340960 -61.0204 -219.994 -46.7173 -304.132 -254.446 64.9441 8.70072 189.316 -174.525 GPRESSURE: 340960 -122.824 -135.116 -18.7321 -221.594 -160.486 36.0404 53.2577 86.8124 -122.346 PRESSAVG: 340960 65.2624 -106.522 -78.8563 -174.677 40.8382 -174.886 -17.8285 -42.5641 -11.1325 GPRESSAVG: 340960 67.6283 -106.251 -62.2522 -170.451 37.2924 -172.25 -25.3897 -50.5347 -10.3584 TIMING: 340960 CPU: 1083.5, 0.00310652/step Wall: 1083.5, 0.00310652/step, 0.137239 hours remaining, 238.839844 MB of memory in use. ENERGY: 340960 3842.3041 20620.8038 14610.9339 249.1442 -202771.7916 2670.5443 114.2095 0.0000 52083.4014 -108580.4505 299.3240 -160663.8519 -108220.0462 298.5968 -163.3302 -135.2186 765360.8420 31.6560 31.5208 PRESSURE: 341000 120.539 185.034 -375.135 103.453 -192.114 125.848 -285.517 194.96 -43.8545 GPRESSURE: 341000 178.769 129.457 -410.934 -0.544364 -113.507 71.8298 -285.927 64.5441 -105.194 PRESSAVG: 341000 -5.77714 30.0915 -144.554 -57.4819 -40.1507 -48.4912 -84.7244 49.6972 35.7002 GPRESSAVG: 341000 -6.49174 47.4243 -137.294 -71.2985 -36.7209 -52.4066 -90.2101 66.2931 32.934 TIMING: 341000 CPU: 1083.63, 0.00317171/step Wall: 1083.63, 0.00317171/step, 0.140084 hours remaining, 238.839844 MB of memory in use. ENERGY: 341000 3966.2502 20535.0555 14585.0144 252.0087 -203136.5502 3058.3323 117.9560 0.0000 52168.9945 -108452.9386 299.8159 -160621.9332 -108099.8851 299.0429 -38.4768 -13.3106 765982.1554 -3.4092 -3.4262 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 -265.015 -46.996 184.878 -43.4638 -82.946 174.503 313.64 182.928 -226.845 GPRESSURE: 341040 -235.291 -29.8826 139.065 -55.2095 -99.6275 94.3307 238.978 185.348 -152.489 PRESSAVG: 341040 39.8158 15.1467 -231.295 -25.4381 -93.1747 -24.35 -107.318 14.0255 -41.9029 GPRESSAVG: 341040 36.3914 5.32228 -246.204 -11.9206 -89.3282 -17.4884 -97.9076 4.09008 -41.4182 TIMING: 341040 CPU: 1083.86, 0.00572097/step Wall: 1083.86, 0.00572096/step, 0.252612 hours remaining, 238.839844 MB of memory in use. ENERGY: 341040 3993.1179 20494.6871 14640.4848 241.5653 -202911.4024 2803.2308 124.1459 0.0000 52222.4497 -108391.7209 300.1231 -160614.1706 -108030.9334 299.7498 -191.6019 -162.4690 766790.1842 -31.7539 -31.4516 PRESSURE: 341080 51.8735 -147.561 -15.8062 -118.832 -248.487 82.5041 41.1091 51.798 165.458 GPRESSURE: 341080 171.04 -94.0679 -129.641 -108.794 -256.081 10.1075 32.684 49.8541 121.877 PRESSAVG: 341080 75.7279 -45.42 -36.7481 -18.8714 -127.798 27.6346 59.266 14.4258 33.2037 GPRESSAVG: 341080 79.9158 -49.3257 -39.6657 -23.5099 -128.563 27.7409 58.1032 26.2901 29.6479 TIMING: 341080 CPU: 1083.98, 0.00312384/step Wall: 1083.98, 0.00312385/step, 0.137901 hours remaining, 238.839844 MB of memory in use. ENERGY: 341080 4054.7050 20686.2290 14611.2349 248.2476 -203359.2054 3179.2475 116.0622 0.0000 52033.3410 -108430.1382 299.0363 -160463.4792 -108074.0683 299.7573 -10.3854 12.2790 766351.9829 -6.2889 -6.3331 PRESSURE: 341120 376.607 -225.168 -214.876 -202.439 -79.0266 -152.493 -241.19 -160.367 170.672 GPRESSURE: 341120 380.621 -216.887 -186.94 -148.682 5.3319 -125.541 -173.386 -123.814 159.266 PRESSAVG: 341120 185.41 -95.0154 -85.0126 -70.6714 -67.4654 -4.29795 -72.7286 -27.9621 4.43123 GPRESSAVG: 341120 184.618 -98.4404 -81.0834 -64.8494 -67.5599 -5.81829 -74.4256 -32.8124 5.52711 TIMING: 341120 CPU: 1084.11, 0.00309682/step Wall: 1084.11, 0.00309682/step, 0.136673 hours remaining, 238.839844 MB of memory in use. ENERGY: 341120 4007.0240 20472.8057 14563.7528 257.3828 -203159.2368 3272.7293 114.3359 0.0000 52066.2199 -108404.9864 299.2253 -160471.2062 -108042.2005 299.3349 156.0842 181.7396 766653.8261 40.7921 40.8616 PRESSURE: 341160 69.1091 -216.031 -126.276 -152.562 -115.4 1.75584 -171.576 -16.3848 -715.97 GPRESSURE: 341160 91.3871 -216.35 -154.149 -87.9992 -187.976 -59.4551 -140.08 56.7918 -582.097 PRESSAVG: 341160 -55.5325 -195.32 -91.357 -155.776 0.555758 -27.6214 -136.004 -35.6934 -72.6119 GPRESSAVG: 341160 -55.0204 -189.18 -83.4105 -156.787 -5.2013 -28.9554 -133.65 -25.4069 -68.5445 TIMING: 341160 CPU: 1084.23, 0.00310495/step Wall: 1084.23, 0.00310495/step, 0.136998 hours remaining, 238.839844 MB of memory in use. ENERGY: 341160 3999.5137 20545.5405 14598.6336 262.3301 -203213.1385 3063.5370 116.1540 0.0000 52159.1430 -108468.2866 299.7593 -160627.4296 -108093.0059 299.1990 -254.0871 -226.2288 767825.5739 -42.5295 -42.9221 PRESSURE: 341200 402.616 6.88188 129.689 82.0311 -323.074 149.908 83.2081 76.782 339.569 GPRESSURE: 341200 327.409 -70.8397 45.3412 157.292 -235.939 16.1311 92.2345 95.5689 397.811 PRESSAVG: 341200 50.7638 -112.821 -29.1032 -39.8304 -136.27 39.2302 -76.1776 -7.05089 -23.4312 GPRESSAVG: 341200 48.1069 -111.136 -37.55 -53.6554 -131.496 36.7213 -78.099 -23.0767 -27.1005 TIMING: 341200 CPU: 1084.36, 0.00311367/step Wall: 1084.36, 0.00311367/step, 0.137348 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 341200 3989.7805 20559.4512 14647.9079 242.8509 -203339.2232 3126.9172 116.6059 0.0000 52085.1931 -108570.5166 299.3343 -160655.7097 -108222.4538 298.9426 139.7037 163.0936 767276.2463 -36.3123 -36.8297 PRESSURE: 341240 435.523 -36.2601 -30.0279 8.04617 273.378 -48.9054 39.236 -82.6808 30.1842 GPRESSURE: 341240 504.91 47.0903 49.8595 -55.9219 171.946 -64.3245 -149.276 81.0758 158.839 PRESSAVG: 341240 148.972 -26.5611 -134.555 36.7117 -129.893 101.805 -132.207 44.7572 16.2936 GPRESSAVG: 341240 153.244 -27.9479 -125.216 54.8549 -134.899 104.536 -129.837 53.1366 17.5086 TIMING: 341240 CPU: 1084.48, 0.00313752/step Wall: 1084.48, 0.00313751/step, 0.138364 hours remaining, 238.839844 MB of memory in use. ENERGY: 341240 4034.9091 20494.4470 14616.1674 253.7227 -203665.7292 3406.1556 110.3301 0.0000 52129.9751 -108620.0223 299.5917 -160749.9974 -108265.3428 299.4915 246.3619 278.5649 766220.4681 11.7909 11.9510 PRESSURE: 341280 186.692 -9.2348 50.4393 15.7469 -219.185 101.979 162.07 142.494 -56.6346 GPRESSURE: 341280 144.193 -54.4347 10.0606 29.7775 -92.9592 55.4359 128.143 172.774 -43.7955 PRESSAVG: 341280 118.894 -95.3724 -98.717 -59.1351 -114.841 69.6792 7.03451 73.0232 -23.4893 GPRESSAVG: 341280 118.432 -97.0403 -99.839 -72.3343 -112.351 65.3582 -4.35447 64.7776 -27.4345 TIMING: 341280 CPU: 1084.6, 0.00308576/step Wall: 1084.6, 0.00308576/step, 0.136048 hours remaining, 238.839844 MB of memory in use. ENERGY: 341280 3996.5832 20724.2920 14638.6218 227.3567 -203403.8784 3037.2644 117.3907 0.0000 52134.2006 -108528.1690 299.6160 -160662.3696 -108172.5939 299.3344 -29.7094 2.4794 767062.0852 -6.4785 -7.1179 PRESSURE: 341320 33.4289 177.484 -203.45 252.694 -453.898 41.4519 -117.527 68.9158 -259.902 GPRESSURE: 341320 58.169 287.145 -146.89 199.491 -419.976 33.4978 -60.8365 80.2601 -249.21 PRESSAVG: 341320 52.4385 15.1921 -201.23 55.7186 -110.291 -22.4159 -100.862 20.6955 -44.2608 GPRESSAVG: 341320 54.1102 11.2256 -197.959 67.8175 -113.188 -22.6674 -88.208 21.1535 -42.5288 TIMING: 341320 CPU: 1084.73, 0.0030964/step Wall: 1084.73, 0.0030964/step, 0.136482 hours remaining, 238.839844 MB of memory in use. ENERGY: 341320 4043.0876 20739.1187 14658.3243 245.0378 -203380.3331 3132.4274 119.7204 0.0000 51952.4341 -108490.1829 298.5714 -160442.6169 -108135.6488 299.1769 -226.7905 -203.6724 766640.4171 -34.0376 -33.8689 PRESSURE: 341360 -75.2333 -65.0356 -109.948 15.4091 73.3476 20.8554 -57.2066 96.8105 -330.79 GPRESSURE: 341360 10.1447 -19.8383 -144.741 -85.8647 86.591 62.4067 -31.9055 106.618 -348.419 PRESSAVG: 341360 151.885 -13.0397 -98.6398 80.994 -152.239 39.8973 -35.425 79.0391 21.3513 GPRESSAVG: 341360 146.793 -17.3792 -107.23 79.684 -152.375 40.0254 -35.4539 85.0884 25.3848 TIMING: 341360 CPU: 1084.85, 0.00311604/step Wall: 1084.85, 0.00311604/step, 0.137313 hours remaining, 238.839844 MB of memory in use. ENERGY: 341360 4051.2362 20581.2123 14724.6835 251.1983 -203611.7627 3372.7951 116.9910 0.0000 51989.4955 -108524.1507 298.7843 -160513.6462 -108169.2594 299.3166 -110.8919 -83.8943 765027.6705 6.9990 6.6010 PRESSURE: 341400 217.688 -23.7029 -38.081 -1.50089 -107.601 -270.473 10.7252 -140.216 -393.518 GPRESSURE: 341400 226.791 20.9786 -13.5385 -12.4938 -140.376 -227.416 -178.28 -117.85 -297.251 PRESSAVG: 341400 6.76833 4.80484 -130.846 58.4579 -22.7531 -131.939 -81.4831 -36.0753 -46.5776 GPRESSAVG: 341400 12.4283 11.3772 -128.786 61.0623 -27.3705 -126.891 -84.1948 -30.9828 -46.4811 TIMING: 341400 CPU: 1084.98, 0.00309163/step Wall: 1084.98, 0.00309163/step, 0.136203 hours remaining, 238.839844 MB of memory in use. ENERGY: 341400 4023.2745 20491.6776 14618.8540 258.8346 -203517.1700 3311.5675 121.1162 0.0000 52120.2694 -108571.5762 299.5359 -160691.8456 -108202.8226 298.7794 -94.4770 -70.2783 766072.6421 -20.8541 -20.4744 PRESSURE: 341440 233.768 26.883 28.9148 -43.3218 229.844 25.2215 111.877 86.8597 268.632 GPRESSURE: 341440 231.942 -102.826 8.8473 -32.1823 237.824 -108.259 82.9273 -32.5491 349.415 PRESSAVG: 341440 98.6621 22.0571 -106.535 1.73447 -206.059 -142.283 -36.0966 -36.8259 14.941 GPRESSAVG: 341440 91.3637 24.3195 -110.01 -4.79396 -197.957 -150.287 -30.6455 -37.9978 11.5012 TIMING: 341440 CPU: 1085.1, 0.00309158/step Wall: 1085.1, 0.00309157/step, 0.136167 hours remaining, 238.839844 MB of memory in use. ENERGY: 341440 4009.4065 20554.8722 14571.1597 230.7750 -203904.2636 3603.2484 119.6182 0.0000 52342.7561 -108472.4274 300.8145 -160815.1834 -108114.3810 300.2687 244.0814 273.0605 765535.1975 -30.8188 -31.6974 PRESSURE: 341480 169.692 -64.3574 -303.258 -165.421 357.548 9.25804 -258.469 -53.2159 289.849 GPRESSURE: 341480 238.494 7.58465 -242.152 -134.14 315.931 43.4131 -208.21 17.8283 338.023 PRESSAVG: 341480 -27.0748 40.599 -139.029 -52.9174 -30.6064 55.1433 -71.3508 50.5202 18.8106 GPRESSAVG: 341480 -22 32.3235 -139.073 -45.6169 -34.4122 57.8278 -81.5015 46.1742 19.107 TIMING: 341480 CPU: 1085.22, 0.00309419/step Wall: 1085.22, 0.00309419/step, 0.136247 hours remaining, 238.839844 MB of memory in use. ENERGY: 341480 4015.1196 20641.6807 14581.9317 253.2911 -203615.2941 3480.4716 113.4657 0.0000 52068.9390 -108460.3948 299.2409 -160529.3338 -108107.5120 299.8317 272.3630 297.4827 764955.9254 -12.9569 -12.4351 PRESSURE: 341520 -153.299 -231.31 -123.844 -348.304 319.582 -147.403 -134.512 -263.582 -205.87 GPRESSURE: 341520 -82.3097 -240.889 -141.548 -327.349 319.95 -131.943 -204.457 -272.404 -199.398 PRESSAVG: 341520 24.64 -35.4802 -8.54673 -149.035 13.9572 40.2195 13.1158 -58.6297 -24.2305 GPRESSAVG: 341520 23.7934 -25.0097 -11.3069 -150.337 14.5209 48.1833 26.1541 -59.6062 -25.0856 TIMING: 341520 CPU: 1085.35, 0.00311142/step Wall: 1085.35, 0.00311142/step, 0.136972 hours remaining, 238.839844 MB of memory in use. ENERGY: 341520 4023.7495 20680.0841 14619.8371 265.2952 -203647.0057 3355.0980 118.4805 0.0000 52085.5233 -108498.9380 299.3362 -160584.4612 -108144.7460 300.1139 -13.1958 12.7476 765930.3220 4.7889 4.4096 PRESSURE: 341560 -84.6484 -42.1997 98.172 -66.008 -293.452 39.8806 35.3297 -85.9027 226.049 GPRESSURE: 341560 -23.5658 -118.358 0.791477 0.879538 -187.381 89.9948 52.7006 -177.992 143.144 PRESSAVG: 341560 48.0462 -12.5782 34.9926 -82.6603 -33.844 16.4218 -10.1409 -105.311 13.1402 GPRESSAVG: 341560 52.395 -23.4396 41.3801 -82.5408 -34.1029 7.72483 -24.1611 -102.347 10.4841 TIMING: 341560 CPU: 1085.47, 0.0030834/step Wall: 1085.47, 0.0030834/step, 0.135704 hours remaining, 238.839844 MB of memory in use. ENERGY: 341560 4060.8491 20550.4772 14670.4527 216.4729 -203374.6406 3180.7292 119.3933 0.0000 52126.0952 -108450.1709 299.5694 -160576.2661 -108092.2355 299.8429 -50.6836 -22.6009 764852.7678 9.1141 9.5921 PRESSURE: 341600 31.9719 -222.301 4.71401 -139.461 -173.331 255.415 -79.2667 195.452 181.396 GPRESSURE: 341600 27.4599 -266.268 46.235 -86.4336 -189.122 275.665 -20.819 150.753 278.997 PRESSAVG: 341600 -1.09869 -42.8148 -24.8863 -18.6337 -20.3072 33.3098 -104.517 -68.2034 35.0177 GPRESSAVG: 341600 -7.71046 -33.7319 -34.3258 -20.4395 -21.4323 39.8265 -101.055 -74.8873 42.3311 TIMING: 341600 CPU: 1085.6, 0.0031078/step Wall: 1085.6, 0.0031078/step, 0.136743 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 341600 3969.3345 20624.2514 14680.6006 256.4400 -202905.1448 2836.4419 122.6900 0.0000 51910.0167 -108505.3696 298.3276 -160415.3864 -108143.7784 299.6299 13.3457 39.1117 767042.7528 4.5373 4.3961 PRESSURE: 341640 398.645 -67.5365 129.843 52.2827 401.665 -132.961 23.5655 -124.266 638.599 GPRESSURE: 341640 496.237 -50.6011 170.957 50.2226 430.844 -127.696 16.5354 2.17946 608.688 PRESSAVG: 341640 -0.953206 -58.2922 213.018 56.9407 -87.165 60.7814 116.783 44.5674 15.6092 GPRESSAVG: 341640 3.17079 -59.0211 228.012 46.1202 -88.077 57.8977 110.545 56.0953 14.6467 TIMING: 341640 CPU: 1085.72, 0.00309791/step Wall: 1085.72, 0.00309791/step, 0.136274 hours remaining, 238.839844 MB of memory in use. ENERGY: 341640 3908.4334 20619.4599 14658.1081 254.8095 -203374.4673 3199.5458 113.7638 0.0000 52118.3890 -108501.9579 299.5251 -160620.3469 -108145.6044 298.9792 479.6363 511.9231 765911.7082 -24.1697 -23.4199 PRESSURE: 341680 36.3693 22.9903 297.759 100.867 184.435 337.369 213.596 290.87 -308.499 GPRESSURE: 341680 75.0848 2.51813 333.421 203.584 161.712 253.88 203.345 243.922 -260.799 PRESSAVG: 341680 62.8796 -29.8193 -15.7412 76.7118 -157.784 12.9681 -111.58 -10.7438 13.0383 GPRESSAVG: 341680 63.7143 -38.0497 -23.9935 83.499 -158.801 8.80164 -111.32 -15.0221 11.7648 TIMING: 341680 CPU: 1085.84, 0.00310855/step Wall: 1085.84, 0.00310855/step, 0.136707 hours remaining, 238.839844 MB of memory in use. ENERGY: 341680 3922.6084 20708.7911 14682.0022 254.0089 -202867.9609 2787.3609 108.7937 0.0000 51887.8911 -108516.5045 298.2004 -160404.3957 -108142.3044 299.3338 -29.2317 -8.0007 766565.9657 -27.2888 -27.7741 PRESSURE: 341720 -228.248 -3.9508 22.2351 24.4564 -165.456 -99.9224 -2.62986 -115.964 14.2705 GPRESSURE: 341720 -149.376 23.942 36.257 -30.4918 -125.273 28.0101 48.1702 -112.836 -11.3142 PRESSAVG: 341720 80.8696 -11.292 52.0583 41.4764 -19.5209 -2.23677 1.58975 -20.4657 2.98711 GPRESSAVG: 341720 79.2797 3.54071 51.0149 40.3576 -12.2631 1.09905 2.5421 -12.4594 -0.413596 TIMING: 341720 CPU: 1085.97, 0.00311963/step Wall: 1085.97, 0.00311963/step, 0.13716 hours remaining, 238.839844 MB of memory in use. ENERGY: 341720 4064.4770 20477.9363 14674.1432 238.5720 -203212.7696 2982.7217 109.2620 0.0000 52087.2388 -108578.4185 299.3461 -160665.6574 -108218.0534 299.6820 -126.4779 -95.3210 766627.3112 21.4452 22.2010 PRESSURE: 341760 -6.71068 29.2923 -86.4028 -14.8082 166.131 -67.7052 -68.769 -44.8688 -134.379 GPRESSURE: 341760 -29.9064 150.79 7.27798 -56.6834 205.1 -72.0161 -104.371 -164.768 -73.3132 PRESSAVG: 341760 23.2937 17.2292 -71.4933 10.1179 -66.5599 -38.8585 -83.5664 -45.2689 -27.3837 GPRESSAVG: 341760 29.377 7.87755 -67.8435 3.28478 -74.9353 -42.0396 -82.9095 -57.462 -27.027 TIMING: 341760 CPU: 1086.09, 0.00308333/step Wall: 1086.09, 0.00308334/step, 0.13553 hours remaining, 238.839844 MB of memory in use. ENERGY: 341760 3980.0888 20474.8310 14645.5915 230.5207 -203115.5519 3143.7277 123.7654 0.0000 51964.3522 -108552.6745 298.6398 -160517.0267 -108194.4334 298.6743 8.3471 33.9601 767483.1351 -23.5500 -24.1951 PRESSURE: 341800 -98.3294 80.0239 0.625069 22.9656 52.6646 -60.9199 39.2445 39.0295 -251.259 GPRESSURE: 341800 -88.7681 65.3634 68.4546 53.9819 4.60193 -109.108 -99.9498 137.493 -137.247 PRESSAVG: 341800 -44.0483 119.943 -95.481 56.9004 -31.1694 -33.3343 -61.061 24.276 20.1728 GPRESSAVG: 341800 -53.8834 123.38 -97.1268 64.1947 -23.4736 -32.6648 -48.1818 31.832 21.274 TIMING: 341800 CPU: 1086.22, 0.0030981/step Wall: 1086.22, 0.00309809/step, 0.136144 hours remaining, 238.839844 MB of memory in use. ENERGY: 341800 3962.4094 20493.9074 14654.4192 247.8385 -203291.2392 3186.4101 119.2459 0.0000 52095.0683 -108531.9403 299.3911 -160627.0086 -108164.0694 299.0325 -98.9747 -73.8043 766442.6007 -18.3483 -18.6943 PRESSURE: 341840 268.152 1.70731 -177.303 -57.1032 -98.1352 -172.194 -189.527 -69.3994 -81.7584 GPRESSURE: 341840 293.886 16.973 -279.618 -31.0085 -101.404 -156.353 -116.968 -134.352 -19.4164 PRESSAVG: 341840 10.8266 102.298 108.854 44.7506 -76.5943 -82.2778 118.206 28.6263 2.90197 GPRESSAVG: 341840 14.9447 92.1341 107.527 44.9689 -81.812 -80.5927 113.871 25.9795 4.89455 TIMING: 341840 CPU: 1086.34, 0.00313845/step Wall: 1086.34, 0.00313846/step, 0.137883 hours remaining, 238.839844 MB of memory in use. ENERGY: 341840 3955.3513 20618.3628 14599.6653 261.1841 -203485.6551 3308.6459 114.5462 0.0000 52050.3363 -108577.5633 299.1340 -160627.8996 -108221.7758 298.8261 29.4196 57.6885 765027.3951 -20.9553 -20.6576 PRESSURE: 341880 360.663 -217.996 26.9758 -252.018 312.202 -116.991 28.063 -72.891 473.286 GPRESSURE: 341880 459.081 28.6604 58.4522 -224.937 355.022 -98.5006 -30.1881 -151.345 413.071 PRESSAVG: 341880 31.161 -59.1676 46.0911 -98.5979 40.3128 -37.2781 42.5336 30.2221 -13.5591 GPRESSAVG: 341880 26.0145 -55.3524 39.9861 -88.8166 46.6993 -36.9893 46.9126 19.8153 -14.4847 TIMING: 341880 CPU: 1086.47, 0.00314479/step Wall: 1086.47, 0.00314479/step, 0.138126 hours remaining, 238.839844 MB of memory in use. ENERGY: 341880 3994.6609 20536.7743 14569.1067 239.8624 -203198.6955 3138.4793 114.6490 0.0000 52121.2995 -108483.8636 299.5418 -160605.1630 -108122.2368 299.3560 382.0501 409.0583 765154.0728 19.3049 19.4097 PRESSURE: 341920 120.187 -29.9043 -17.3902 -72.8757 -74.8605 -119.518 21.2834 -131.883 -374.161 GPRESSURE: 341920 181.145 -82.0956 -83.6792 -148.962 -65.4313 -130.785 -113.54 -136.738 -361.649 PRESSAVG: 341920 -19.6999 64.093 42.4045 24.1435 -37.406 19.0453 65.2911 30.6129 -16.1044 GPRESSAVG: 341920 -14.4789 74.8021 48.5923 10.1385 -38.3709 25.2239 51.6471 29.1967 -18.8978 TIMING: 341920 CPU: 1086.59, 0.00315886/step Wall: 1086.59, 0.00315886/step, 0.138709 hours remaining, 238.839844 MB of memory in use. ENERGY: 341920 4039.3731 20647.3606 14645.9960 257.8445 -202894.0716 2624.6119 117.8143 0.0000 52115.5491 -108445.5220 299.5088 -160561.0711 -108095.1837 299.9976 -109.6117 -81.9786 765737.7476 -24.4034 -23.9159 PRESSURE: 341960 -171.811 6.18972 1.87484 -19.5397 -404.204 -16.9323 27.2529 -57.8322 -24.7231 GPRESSURE: 341960 -172.062 26.6759 82.4737 144.102 -343.213 55.859 87.3882 -34.8495 -29.4305 PRESSAVG: 341960 -56.3475 -14.7471 9.46535 -47.3913 73.4105 40.8871 40.6573 18.4634 -29.713 GPRESSAVG: 341960 -58.5994 -22.222 9.55254 -33.9842 72.3416 37.4188 48.8149 22.114 -28.2016 TIMING: 341960 CPU: 1086.72, 0.00316663/step Wall: 1086.72, 0.00316664/step, 0.139015 hours remaining, 238.839844 MB of memory in use. ENERGY: 341960 4043.6227 20661.1789 14682.8178 248.2416 -203109.6791 2861.9948 122.6682 0.0000 52067.2291 -108421.9260 299.2311 -160489.1551 -108056.6957 299.7500 -200.2459 -181.5685 765872.8047 -4.2167 -4.8198 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: 342000 -53.3368 38.5515 -19.2317 38.7124 -401.446 -94.5612 -22.5498 -123.12 4.24442 GPRESSURE: 342000 37.3062 52.7493 -34.9296 -112.041 -362.06 -160.017 -76.0253 44.4737 -34.1307 PRESSAVG: 342000 82.3273 68.5725 117.636 58.7004 -132.845 -109.061 127.777 -154.606 34.9386 GPRESSAVG: 342000 83.4145 70.2064 123.17 55.8358 -132.599 -121.027 121.797 -152.435 36.4085 TIMING: 342000 CPU: 1086.9, 0.00446494/step Wall: 1086.9, 0.00446494/step, 0.195961 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 342000 3956.7114 20638.0601 14649.9004 253.2294 -202857.1356 2709.5974 113.1957 0.0000 52044.6793 -108491.7619 299.1015 -160536.4412 -108123.7901 299.7008 -150.1793 -119.6282 765099.7085 -5.1929 -4.2587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 342000 PRESSURE: 342040 33.9856 27.4689 -284.266 41.6006 84.4096 153.547 -292.262 131.299 -62.4599 GPRESSURE: 342040 91.1502 81.4453 -249.984 127.593 124.761 75.9618 -279.62 83.5295 -89.1936 PRESSAVG: 342040 7.05637 -3.38898 -84.605 1.37252 -108.098 -70.6424 -97.0571 -97.8777 -50.737 GPRESSAVG: 342040 9.6591 -13.2547 -91.95 -1.10219 -111.775 -59.4328 -97.9798 -89.3503 -50.6722 TIMING: 342040 CPU: 1087.04, 0.00355471/step Wall: 1087.04, 0.00355471/step, 0.155973 hours remaining, 238.839844 MB of memory in use. ENERGY: 342040 3955.6850 20611.8782 14628.3884 239.6870 -202872.5907 2666.9321 112.4039 0.0000 52117.1766 -108540.4395 299.5181 -160657.6161 -108172.7427 299.6151 18.6451 42.2392 764891.3864 -50.5930 -50.9292 PRESSURE: 342080 404.865 100.661 181.76 109.39 281.742 -326.797 185.316 -273.777 255.396 GPRESSURE: 342080 404.082 61.2538 144.834 72.1707 276.312 -257.776 -18.7023 -243.368 340.673 PRESSAVG: 342080 -68.9702 5.80341 -18.9564 13.089 32.9448 -100.356 -10.2532 -95.8544 -44.838 GPRESSAVG: 342080 -76.8003 12.5635 -18.6205 16.8182 36.8578 -97.2294 -4.43976 -108.125 -40.6655 TIMING: 342080 CPU: 1087.17, 0.0031196/step Wall: 1087.17, 0.0031196/step, 0.136846 hours remaining, 238.839844 MB of memory in use. ENERGY: 342080 3940.1007 20569.9518 14680.9282 241.1957 -203215.0308 2888.9441 113.5024 0.0000 52243.7173 -108536.6907 300.2454 -160780.4080 -108174.3521 299.2437 314.0012 340.3559 764176.9877 -26.9545 -26.8693 PRESSURE: 342120 -106.801 -10.5853 -16.5804 21.4839 122.981 -43.1161 -43.1941 44.9997 302.857 GPRESSURE: 342120 -92.0119 -91.4649 83.3891 65.8243 141.815 -83.671 72.3417 -19.7449 345.114 PRESSAVG: 342120 -19.8209 39.0467 -38.5437 61.5155 111.265 -126.269 -58.9274 -37.0462 40.0903 GPRESSAVG: 342120 -12.6256 38.9654 -27.263 55.3389 104.012 -129.019 -51.5279 -28.1066 40.7991 TIMING: 342120 CPU: 1087.29, 0.00313011/step Wall: 1087.29, 0.00313011/step, 0.137273 hours remaining, 238.839844 MB of memory in use. ENERGY: 342120 4014.4892 20577.9001 14601.3410 221.0858 -202909.1672 2798.3555 113.3896 0.0000 52057.4696 -108525.1365 299.1750 -160582.6061 -108164.8698 299.6389 106.3458 131.6391 765423.0440 43.8448 44.0620 PRESSURE: 342160 45.9593 -36.7317 -79.4073 8.57537 -571.881 186.246 -121.401 184.861 13.5335 GPRESSURE: 342160 -17.4907 30.069 -74.2169 -21.0422 -432.853 106.535 -11.8066 194.62 12.2752 PRESSAVG: 342160 103.591 -144.931 53.8034 -107.548 -77.5756 -14.6463 21.6874 21.2785 -32.9968 GPRESSAVG: 342160 101.734 -141.652 40.9803 -96.7558 -75.6337 -20.8303 25.9693 8.41424 -34.851 TIMING: 342160 CPU: 1087.42, 0.00311637/step Wall: 1087.42, 0.00311637/step, 0.136635 hours remaining, 238.839844 MB of memory in use. ENERGY: 342160 4063.7136 20644.7622 14613.2425 245.9423 -202687.1196 2784.5575 116.7186 0.0000 51750.8490 -108467.3337 297.4128 -160218.1828 -108110.7028 299.1012 -170.7961 -146.0230 766277.9093 -2.3271 -2.9171 PRESSURE: 342200 -185.267 95.1661 99.2161 179.296 102.272 85.9513 99.58 -28.1526 -137.078 GPRESSURE: 342200 -183.62 96.9666 190.836 172.868 143.119 29.2999 16.2729 -121.385 -101.373 PRESSAVG: 342200 59.6888 -32.1336 115.274 39.8501 -32.6075 31.1308 93.8789 -30.0853 -34.585 GPRESSAVG: 342200 56.6517 -31.6221 113.267 35.3288 -26.1864 38.3965 79.62 -14.6919 -37.6122 TIMING: 342200 CPU: 1087.54, 0.00309874/step Wall: 1087.54, 0.00309875/step, 0.135829 hours remaining, 238.839844 MB of memory in use. ENERGY: 342200 3982.5881 20561.2234 14590.8943 225.2665 -202710.4840 2827.0509 119.3225 0.0000 51903.2419 -108500.8965 298.2886 -160404.1384 -108138.0627 298.5647 -73.3578 -47.2914 766073.6087 -2.5013 -2.3823 PRESSURE: 342240 6.24525 -118.625 163.064 -30.6023 -328.3 -165.348 163.951 -314.813 -28.9037 GPRESSURE: 342240 20.4342 -154.139 181.128 77.5761 -286.918 -236.27 97.894 -157.678 -14.7206 PRESSAVG: 342240 86.7411 -89.7604 95.0769 -11.0281 -32.6379 -21.6606 92.5593 -168.23 80.6684 GPRESSAVG: 342240 86.9298 -97.0329 107.92 -14.7995 -35.0615 -27.8478 93.383 -171.561 82.0398 TIMING: 342240 CPU: 1087.66, 0.00311333/step Wall: 1087.66, 0.00311333/step, 0.136433 hours remaining, 238.839844 MB of memory in use. ENERGY: 342240 3957.6134 20520.0268 14622.0917 235.3820 -202624.3618 2893.9882 118.5675 0.0000 51810.9493 -108465.7428 297.7582 -160276.6922 -108109.5804 298.3088 -116.9862 -93.7346 767390.3984 44.9239 44.6360 PRESSURE: 342280 9.55183 56.7546 -234.461 134.645 -202.996 88.9491 -229.726 -1.98054 -71.047 GPRESSURE: 342280 75.3037 -40.9496 -185.952 122.249 -213.645 132.085 -234.431 -105.274 -42.5884 PRESSAVG: 342280 199.934 -177.432 13.0306 -83.4036 -147.023 -29.751 16.6135 -153.24 -28.1661 GPRESSAVG: 342280 204.184 -176.772 6.38642 -75.9138 -152.305 -17.0624 12.7003 -154.963 -25.8356 TIMING: 342280 CPU: 1087.79, 0.00308744/step Wall: 1087.79, 0.00308744/step, 0.135264 hours remaining, 238.839844 MB of memory in use. ENERGY: 342280 3891.5283 20623.4639 14571.5714 235.8379 -203279.1306 3261.0563 107.6211 0.0000 52055.7874 -108532.2643 299.1653 -160588.0517 -108168.3312 298.7802 -88.1638 -60.3098 767339.9088 8.2484 8.6811 PRESSURE: 342320 335.263 -377.688 65.3033 -333.934 -375.233 171.314 100.202 124.101 100.799 GPRESSURE: 342320 303.983 -356.295 23.4551 -257.904 -213.172 177.915 90.0421 60.401 38.6071 PRESSAVG: 342320 29.6376 -106.801 -8.24196 -50.194 -64.5824 39.1008 28.7988 -30.6729 25.5731 GPRESSAVG: 342320 23.6818 -98.3258 -10.3266 -60.0308 -58.4524 26.4734 41.621 -24.4332 23.2548 TIMING: 342320 CPU: 1087.91, 0.00311501/step Wall: 1087.91, 0.00311502/step, 0.136438 hours remaining, 238.839844 MB of memory in use. ENERGY: 342320 3916.9932 20522.4893 14557.5655 245.2857 -202984.8651 3139.5631 108.7414 0.0000 51977.9982 -108516.2286 298.7183 -160494.2268 -108146.0349 299.0242 20.2764 43.1393 767364.2187 -3.1239 -3.8386 PRESSURE: 342360 -30.0126 -6.9469 30.4011 6.42976 165.454 -216.907 15.2501 -212.756 -43.8143 GPRESSURE: 342360 14.7541 -29.0817 106.437 -135.393 158.717 -81.3244 -49.6588 -123.113 8.93068 PRESSAVG: 342360 -14.1819 -58.6849 24.6314 -37.1132 161.306 -32.28 19.9466 -29.8587 -6.00045 GPRESSAVG: 342360 -5.374 -67.6069 22.1829 -34.7658 152.411 -26.4705 11.7858 -37.2872 -4.67462 TIMING: 342360 CPU: 1088.04, 0.00311439/step Wall: 1088.04, 0.00311439/step, 0.136376 hours remaining, 238.839844 MB of memory in use. ENERGY: 342360 3991.3320 20584.6423 14558.2082 251.8597 -203267.2598 3095.6952 110.0587 0.0000 52155.6216 -108519.8422 299.7391 -160675.4638 -108157.2027 299.0813 30.5425 60.8005 766010.1230 47.0410 47.4543 PRESSURE: 342400 178.126 -178.205 -199.486 -180.044 759.655 -56.1977 -286.75 -59.1311 502.176 GPRESSURE: 342400 217.146 -91.7756 -181.26 -198.626 742.606 -28.8136 -184.281 -221.069 533.014 PRESSAVG: 342400 -1.86444 -112.19 -38.3666 -105.095 66.2389 5.70874 -86.817 -12.3021 46.0225 GPRESSAVG: 342400 -6.16773 -117.757 -35.1714 -101.395 74.3453 3.38294 -78.3115 -20.3824 42.753 TIMING: 342400 CPU: 1088.16, 0.00314771/step Wall: 1088.16, 0.00314772/step, 0.1378 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 342400 3979.8267 20438.9519 14607.3947 229.5097 -203253.2584 3219.3722 115.6411 0.0000 52203.7663 -108458.7958 300.0158 -160662.5621 -108091.5092 299.4544 479.9860 497.5887 764179.0113 36.7990 36.9769 PRESSURE: 342440 137.205 -195.32 -200.18 -170.577 274.765 30.9004 -321.917 -8.96695 301.178 GPRESSURE: 342440 103.628 -166.827 -156.151 -252.349 336.381 63.5629 -322.571 135.007 364.898 PRESSAVG: 342440 -16.5341 -46.423 -3.65781 -40.8484 9.94248 -11.799 -104.957 -34.66 -12.4945 GPRESSAVG: 342440 -14.0538 -37.7725 -4.26513 -44.949 5.59888 -13.733 -110.76 -16.5603 -11.7677 TIMING: 342440 CPU: 1088.29, 0.00314901/step Wall: 1088.29, 0.00314901/step, 0.137822 hours remaining, 238.839844 MB of memory in use. ENERGY: 342440 3995.0979 20415.6297 14700.4424 243.0501 -203652.2968 3436.5205 119.7090 0.0000 52261.0180 -108480.8292 300.3448 -160741.8472 -108122.0657 299.2006 237.7161 268.3021 764285.9613 -6.3620 -6.7409 PRESSURE: 342480 21.4944 -175.047 52.1803 -94.069 -240.155 -40.5234 -34.2916 -38.5413 154.977 GPRESSURE: 342480 70.7649 -88.6204 47.0437 -50.3365 -209.424 -70.6717 -39.1386 1.2351 136.544 PRESSAVG: 342480 -41.0915 -146.21 19.2253 -100.704 11.7588 50.2312 -86.5928 34.5471 32.519 GPRESSAVG: 342480 -46.9649 -135.319 15.7099 -101.933 17.9446 55.6546 -76.7616 21.7588 33.536 TIMING: 342480 CPU: 1088.42, 0.0031421/step Wall: 1088.42, 0.0031421/step, 0.137484 hours remaining, 238.839844 MB of memory in use. ENERGY: 342480 3929.2694 20508.7887 14660.3565 243.3113 -203058.9896 2999.5351 114.9376 0.0000 52000.0811 -108602.7099 298.8452 -160602.7910 -108226.1803 298.6292 -21.2279 -0.7049 766276.4001 1.0621 1.5052 PRESSURE: 342520 -174.612 -92.2034 46.1667 16.8759 -328.856 -128.57 -68.3169 -106.503 -193.321 GPRESSURE: 342520 -162.973 53.1161 125.939 29.9874 -255.757 -33.9586 -83.6418 -158.691 -202.213 PRESSAVG: 342520 57.7635 -105.315 146.942 1.52213 68.7077 -5.02259 43.4072 12.5829 58.2419 GPRESSAVG: 342520 58.6545 -107.71 145.383 0.00256149 69.5561 -4.80988 34.9571 18.5994 56.2079 TIMING: 342520 CPU: 1088.54, 0.00311335/step Wall: 1088.54, 0.00311334/step, 0.136192 hours remaining, 238.839844 MB of memory in use. ENERGY: 342520 4069.1278 20565.9023 14633.8225 249.0180 -203212.4784 3069.2200 114.3911 0.0000 51980.6032 -108530.3935 298.7332 -160510.9967 -108171.5712 298.6396 -232.2630 -206.9810 765943.9175 61.5710 61.4729 PRESSURE: 342560 67.3771 -56.3617 -157.221 3.71901 -194.25 -50.1801 -199.195 1.46346 160.861 GPRESSURE: 342560 70.3065 -47.6996 -128.227 -4.41166 -108.214 -20.9812 -129.978 -35.5533 142.584 PRESSAVG: 342560 160.396 -37.9953 79.7606 53.7447 6.40565 21.4798 -7.57754 57.3448 31.45 GPRESSAVG: 342560 165.605 -50.0588 81.1757 66.1886 -1.02103 22.231 -3.32925 54.9736 35.284 TIMING: 342560 CPU: 1088.66, 0.00309128/step Wall: 1088.66, 0.00309128/step, 0.135192 hours remaining, 238.839844 MB of memory in use. ENERGY: 342560 3995.8538 20517.1097 14666.7034 245.1313 -203522.1045 3234.1590 112.3217 0.0000 52169.7289 -108581.0967 299.8201 -160750.8256 -108211.7924 299.2314 11.3294 34.8922 765606.8830 66.0838 66.6227 PRESSURE: 342600 -321.448 -245.799 -72.9836 -241.294 -381.512 -150.076 -89.3606 -157.577 256.55 GPRESSURE: 342600 -316.903 -254.162 -132.3 -288.306 -263.384 -133.886 -87.8214 5.3987 205.927 PRESSAVG: 342600 -3.28408 -54.7736 82.7259 -27.3614 44.2584 -11.3299 59.4274 8.56144 10.6835 GPRESSAVG: 342600 -6.7473 -52.9032 84.7913 -36.5676 44.2677 -12.5282 58.1695 4.53751 11.3219 TIMING: 342600 CPU: 1088.79, 0.00309038/step Wall: 1088.79, 0.00309038/step, 0.135118 hours remaining, 238.839844 MB of memory in use. ENERGY: 342600 4033.7319 20384.6055 14599.8237 244.3054 -203359.6039 3042.6841 103.0389 0.0000 52214.3263 -108737.0880 300.0765 -160951.4142 -108374.7115 299.1431 -148.8034 -124.7866 766045.4585 17.2193 16.2808 PRESSURE: 342640 116.254 -48.7608 -121.15 -52.7666 -272.212 -70.2025 -141.629 -129.27 -162.295 GPRESSURE: 342640 86.3734 36.1174 -194.187 -188.788 -200.423 -50.7935 -95.9237 -224.371 -117.769 PRESSAVG: 342640 -41.1453 -77.2235 53.3407 -78.2794 44.659 -43.0111 41.621 -72.6581 15.8229 GPRESSAVG: 342640 -45.4618 -77.7684 50.1624 -75.4241 49.0114 -48.4303 34.4117 -66.6294 16.8887 TIMING: 342640 CPU: 1088.91, 0.00305269/step Wall: 1088.91, 0.00305269/step, 0.133436 hours remaining, 238.839844 MB of memory in use. ENERGY: 342640 4022.4200 20315.8719 14635.8172 255.1295 -203058.3982 3172.2957 112.1905 0.0000 51802.8989 -108741.7745 297.7120 -160544.6734 -108386.5664 298.6592 -106.0841 -77.2730 766624.2570 6.4455 6.8128 PRESSURE: 342680 -90.8359 -222.986 -35.9153 -245.976 9.06094 110.12 -107.159 1.91544 -26.7038 GPRESSURE: 342680 -133.036 -78.4592 27.4018 -175.474 102.102 57.1261 -154.232 -130.568 -9.67894 PRESSAVG: 342680 -74.0419 -97.2207 -17.046 -115.223 70.2051 29.2271 -62.0732 -47.0726 -58.6955 GPRESSAVG: 342680 -73.146 -98.6903 -3.97871 -111.616 71.7947 23.8988 -59.9072 -42.8835 -62.292 TIMING: 342680 CPU: 1089.03, 0.00308903/step Wall: 1089.03, 0.00308903/step, 0.134991 hours remaining, 238.839844 MB of memory in use. ENERGY: 342680 3980.0131 20577.1477 14686.4373 233.3971 -203327.2629 3119.9981 119.8416 0.0000 51989.4268 -108621.0012 298.7840 -160610.4280 -108259.4965 298.9836 -36.1596 -13.5374 766097.4501 -20.8441 -21.2145 PRESSURE: 342720 -199.334 56.4918 -125.873 41.2742 87.6498 -89.377 -85.0593 -239.921 18.5594 GPRESSURE: 342720 -180.702 17.2762 -159.684 -42.8077 146.949 -82.4353 -157.88 -125.941 8.50257 PRESSAVG: 342720 -166.594 -10.8779 -21.3708 -31.8213 73.9592 121.075 -41.5527 -13.9788 69.7761 GPRESSAVG: 342720 -160.738 -9.96326 -28.4705 -32.9871 66.8826 134.782 -35.7172 -31.2341 71.8586 TIMING: 342720 CPU: 1089.16, 0.00309049/step Wall: 1089.16, 0.00309048/step, 0.13502 hours remaining, 238.839844 MB of memory in use. ENERGY: 342720 3959.6192 20468.4877 14620.6552 242.4270 -202708.7056 2903.9487 109.8512 0.0000 51846.0175 -108557.6992 297.9598 -160403.7167 -108188.6628 298.2576 -31.0417 -8.4170 766783.0696 -7.6197 -7.3321 PRESSURE: 342760 16.8452 -199.801 -85.7111 -236.485 -139.621 92.0038 23.9149 -32.4976 -166.898 GPRESSURE: 342760 20.4695 -56.0551 -19.4837 -156.156 -62.9308 98.2888 19.6105 -104.902 -194.504 PRESSAVG: 342760 45.5701 27.9987 -92.1502 6.53247 -63.096 101.102 -8.6666 -35.1305 33.7704 GPRESSAVG: 342760 42.4689 29.9363 -91.2589 3.30926 -57.2342 102.456 -12.921 -26.4445 31.613 TIMING: 342760 CPU: 1089.28, 0.00309738/step Wall: 1089.28, 0.00309739/step, 0.135287 hours remaining, 238.839844 MB of memory in use. ENERGY: 342760 3919.0106 20536.0962 14647.9058 260.4152 -203074.6438 3226.9390 114.2163 0.0000 51752.1416 -108617.9192 297.4203 -160370.0608 -108265.8524 298.1538 -96.5578 -78.9885 765937.1642 5.4148 5.6159 PRESSURE: 342800 -468.918 -100.82 -195.332 -140.52 200.881 -106.226 -125.041 -136.475 40.2106 GPRESSURE: 342800 -275.413 -94.5497 -208.238 -67.5581 60.3101 -39.1882 -186.688 -159.719 47.3984 PRESSAVG: 342800 77.5653 45.7564 39.1422 8.32425 70.7909 159.4 135.808 72.4523 -39.4862 GPRESSAVG: 342800 79.5146 43.3201 41.5137 7.86559 63.905 151.007 133.251 72.4665 -36.4702 TIMING: 342800 CPU: 1089.4, 0.00310806/step Wall: 1089.4, 0.00310806/step, 0.135719 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 342800 3911.2958 20478.3541 14702.8957 262.5473 -203113.8810 3009.9942 105.6901 0.0000 51995.8539 -108647.2498 298.8209 -160643.1037 -108276.7702 298.1306 -75.9424 -55.9015 766051.6666 36.2900 35.6498 PRESSURE: 342840 74.547 16.1765 125.766 -3.78644 -23.1937 46.1925 101.305 18.6776 129.102 GPRESSURE: 342840 1.0846 -81.8091 238.896 130.251 140.937 -4.93906 68.3286 -39.106 127.755 PRESSAVG: 342840 -172.626 65.7452 -21.1472 23.5211 -25.1455 137.939 -5.88137 119.106 2.37722 GPRESSAVG: 342840 -170.635 58.6351 -32.3194 29.3391 -21.1315 137.201 1.52034 121.341 -1.45087 TIMING: 342840 CPU: 1089.53, 0.00310902/step Wall: 1089.53, 0.003109/step, 0.135725 hours remaining, 238.839844 MB of memory in use. ENERGY: 342840 3923.8062 20421.7626 14663.0908 249.5618 -202993.4054 3109.0881 115.6975 0.0000 51907.6046 -108602.7938 298.3137 -160510.3984 -108240.2852 298.2001 60.1519 89.9256 765454.3205 -65.1312 -64.4059 PRESSURE: 342880 -263.963 75.9484 328.729 130.997 -84.8569 170.038 207.043 194.769 48.2422 GPRESSURE: 342880 -165.375 12.0076 249.095 80.9572 -186.238 189.705 214.89 202.578 97.1964 PRESSAVG: 342880 -109.82 -33.1316 212.983 -6.28853 119.743 -3.57602 141.152 3.49441 131.336 GPRESSAVG: 342880 -119.923 -23.5032 217.806 -11.7908 122.445 -4.11315 134.625 7.50587 136.51 TIMING: 342880 CPU: 1089.65, 0.00309103/step Wall: 1089.65, 0.00309104/step, 0.134907 hours remaining, 238.839844 MB of memory in use. ENERGY: 342880 3951.4150 20319.1511 14624.1142 264.0556 -202926.5166 2908.1958 119.3464 0.0000 52112.9701 -108627.2684 299.4940 -160740.2385 -108251.9074 298.3392 -100.1926 -84.8055 765218.0596 47.0863 46.3439 PRESSURE: 342920 -263.74 47.3216 226.395 67.2989 357.434 -95.092 101.148 -85.8184 -498.027 GPRESSURE: 342920 -295.285 96.224 218.171 -37.9533 354.214 -107.404 143.283 -92.3169 -362.671 PRESSAVG: 342920 54.5349 -126.474 182.531 -87.0456 -54.0737 -7.39338 52.2927 7.4657 -16.324 GPRESSAVG: 342920 60.7604 -131.952 188.556 -85.99 -61.6711 -2.12299 57.7356 0.91643 -12.2764 TIMING: 342920 CPU: 1089.78, 0.00309944/step Wall: 1089.78, 0.00309944/step, 0.135239 hours remaining, 238.839844 MB of memory in use. ENERGY: 342920 4010.5030 20524.7888 14649.6788 237.2110 -203467.2300 3237.3045 118.9568 0.0000 52230.0296 -108458.7575 300.1667 -160688.7871 -108097.9741 299.0016 -134.7775 -101.2476 764103.3449 -5.2876 -4.3957 PRESSURE: 342960 177.345 -19.5671 -69.5547 -21.6051 -116.773 -14.3605 -192.664 -49.5692 -52.1784 GPRESSURE: 342960 182.709 -11.1306 -113.999 -53.5341 -40.3367 -46.5892 -170.091 -52.873 -89.8845 PRESSAVG: 342960 34.599 7.87412 -5.84396 14.5399 -30.9371 72.3432 -125.92 67.2556 21.2158 GPRESSAVG: 342960 34.7664 9.86254 -9.7214 16.9863 -23.3979 72.042 -131.973 60.4632 12.6963 TIMING: 342960 CPU: 1089.9, 0.00309271/step Wall: 1089.9, 0.00309271/step, 0.134911 hours remaining, 238.839844 MB of memory in use. ENERGY: 342960 3992.2081 20498.0097 14607.6693 233.1487 -203117.2039 3088.1683 123.6011 0.0000 52101.8266 -108472.5720 299.4299 -160574.3987 -108106.1587 300.0507 2.7979 17.4960 765238.9163 8.2926 8.0216 PRESSURE: 343000 381.318 -7.00806 46.8731 -18.1346 -14.5515 100.64 -2.15799 31.4605 364.608 GPRESSURE: 343000 405.932 -12.4677 -0.589277 -78.617 0.043467 9.68042 -44.4746 91.1726 419.153 PRESSAVG: 343000 133.693 61.0925 58.3196 51.9612 -193.393 30.2824 -21.6445 -29.1221 -14.6898 GPRESSAVG: 343000 138.319 66.399 60.676 43.2411 -201.267 27.8666 -19.8828 -25.7819 -13.3161 TIMING: 343000 CPU: 1090.03, 0.00314869/step Wall: 1090.03, 0.00314869/step, 0.137318 hours remaining, 238.839844 MB of memory in use. ENERGY: 343000 4020.3603 20434.9328 14637.0677 243.2952 -203351.1439 3447.5771 122.3287 0.0000 52071.1269 -108374.4552 299.2535 -160445.5821 -108014.3307 299.6091 243.7914 275.0428 764391.8648 -24.7967 -25.4215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 343000 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: 343040 52.7432 -48.8401 -38.9227 -17.634 118.034 164.542 2.15488 59.7758 503.395 GPRESSURE: 343040 116.147 72.2246 -98.7896 159.093 113.78 188.662 12.0912 74.4643 500.7 PRESSAVG: 343040 -54.2424 -5.00971 11.0896 6.56704 3.04376 138.253 7.59966 47.5601 77.039 GPRESSAVG: 343040 -54.1057 -6.86711 3.28148 14.7526 0.938875 138.089 3.08369 49.4822 79.7452 TIMING: 343040 CPU: 1090.28, 0.00639264/step Wall: 1090.28, 0.00639264/step, 0.278719 hours remaining, 238.839844 MB of memory in use. ENERGY: 343040 3943.3012 20646.9969 14652.6817 232.4089 -203183.6044 3088.0043 105.9743 0.0000 52172.5971 -108341.6400 299.8366 -160514.2371 -107982.6449 299.5236 224.7241 243.5423 764739.3897 8.6135 8.8594 PRESSURE: 343080 51.474 6.16101 -6.10254 0.661124 -79.5096 -29.6847 92.734 -118.456 394.596 GPRESSURE: 343080 88.4164 -92.1003 0.358712 -105.376 -81.8101 -0.681846 97.3507 -116.741 444.348 PRESSAVG: 343080 110.553 81.3323 7.64162 101.582 -10.86 17.0457 80.65 -70.7272 -12.5597 GPRESSAVG: 343080 107.412 83.81 17.9786 98.011 -8.46332 24.4148 78.7931 -73.9491 -12.8197 TIMING: 343080 CPU: 1090.41, 0.00310604/step Wall: 1090.41, 0.00310604/step, 0.135389 hours remaining, 238.839844 MB of memory in use. ENERGY: 343080 4031.0183 20467.9348 14628.1159 246.8731 -203422.6973 3380.9524 109.9149 0.0000 52105.4821 -108452.4058 299.4509 -160557.8879 -108084.9478 299.2864 122.1867 150.3182 765644.3558 29.0444 28.7098 PRESSURE: 343120 -96.5822 -14.4923 -75.2968 -13.3178 -68.0555 -116.693 -58.1534 -107.592 -161.965 GPRESSURE: 343120 -86.6725 -51.611 -121.784 -92.4587 -41.6514 -57.0867 -126.28 -150.291 -115.195 PRESSAVG: 343120 16.2693 -29.5327 -115.219 -35.598 -7.4192 50.0198 -45.6637 13.327 108.303 GPRESSAVG: 343120 16.1926 -31.47 -120.546 -30.3607 -4.20607 50.384 -40.0961 13.9848 108.617 TIMING: 343120 CPU: 1090.53, 0.00316063/step Wall: 1090.53, 0.00316063/step, 0.137733 hours remaining, 238.839844 MB of memory in use. ENERGY: 343120 4033.4647 20460.4833 14672.6882 240.1937 -203058.1812 3143.9797 111.2792 0.0000 51993.6324 -108402.4600 298.8081 -160396.0923 -108040.0385 299.3894 -108.8676 -81.1728 766481.5665 39.0511 40.2010 PRESSURE: 343160 -307.651 105.529 182.213 105.979 -104.806 -88.327 156.043 -73.2196 -110.109 GPRESSURE: 343160 -360.786 86.0121 181.204 39.2387 31.5566 -62.9193 160.356 -146.407 -116.683 PRESSAVG: 343160 -155.846 70.0617 59.0683 71.7689 86.9385 -52.442 43.6736 -33.4317 -88.1282 GPRESSAVG: 343160 -152.385 71.5595 67.5099 68.0355 84.7366 -59.8897 30.2927 -24.8114 -92.7953 TIMING: 343160 CPU: 1090.66, 0.00316024/step Wall: 1090.66, 0.00316024/step, 0.137681 hours remaining, 238.839844 MB of memory in use. ENERGY: 343160 4018.4543 20575.4152 14687.4934 260.5054 -203003.2413 3048.9735 115.8433 0.0000 51897.8030 -108398.7533 298.2574 -160296.5562 -108047.2770 299.3245 -174.1886 -148.6375 766797.8644 -52.3451 -53.4812 PRESSURE: 343200 183.506 -78.1218 -19.6553 -48.4632 302.847 -169.772 -43.1798 -204.502 6.90868 GPRESSURE: 343200 264.31 34.875 -17.6343 -91.6599 282.929 -194.152 -177.449 -152.818 16.2171 PRESSAVG: 343200 -74.7035 78.1807 65.5056 96.964 128.967 -39.1957 37.2773 -44.4172 -40.2757 GPRESSAVG: 343200 -83.1372 74.3736 58.149 94.6181 133.454 -44.0737 42.4862 -45.8214 -34.7873 TIMING: 343200 CPU: 1090.78, 0.00307744/step Wall: 1090.78, 0.00307744/step, 0.13404 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 343200 3905.3856 20579.0007 14625.4191 242.1601 -203098.1632 3163.4001 119.3529 0.0000 51934.6328 -108528.8120 298.4690 -160463.4447 -108167.4829 299.3573 164.4205 187.8189 766501.2000 4.6626 5.1766 PRESSURE: 343240 248.269 87.4715 89.7317 105.388 291.195 -53.4387 92.3191 -51.7339 51.409 GPRESSURE: 343240 283.774 64.437 60.9858 126.253 305.499 -56.4309 189.957 20.9167 69.1313 PRESSAVG: 343240 -20.5532 -7.57727 54.8785 15.2445 41.8309 -110.251 50.9219 -136.219 70.2789 GPRESSAVG: 343240 -17.1932 -4.34906 53.0969 24.6109 40.1291 -103.419 59.3232 -132.589 68.3702 TIMING: 343240 CPU: 1090.91, 0.00311017/step Wall: 1090.91, 0.00311017/step, 0.135431 hours remaining, 238.839844 MB of memory in use. ENERGY: 343240 3971.2146 20685.7776 14640.3327 257.0862 -203597.8061 3409.4787 104.1146 0.0000 52057.9205 -108471.8812 299.1776 -160529.8017 -108114.9308 299.4768 196.9576 219.4681 764850.3175 30.5189 30.4354 PRESSURE: 343280 -160.132 -81.6182 115.092 -32.7512 180.884 193.003 81.4312 148.702 68.0058 GPRESSURE: 343280 -180.856 -183.395 87.8608 -91.127 291.844 194.162 0.17533 65.8764 42.1168 PRESSAVG: 343280 -36.4306 -71.5651 43.9793 -38.6829 33.2692 33.5035 40.0274 4.35969 -35.2888 GPRESSAVG: 343280 -35.1565 -81.7853 44.5844 -41.8344 37.4407 25.269 37.0216 2.88104 -38.1417 TIMING: 343280 CPU: 1091.03, 0.00312489/step Wall: 1091.03, 0.00312489/step, 0.136037 hours remaining, 238.839844 MB of memory in use. ENERGY: 343280 3949.8768 20492.5481 14628.9016 239.7678 -203282.4274 3300.6289 114.5421 0.0000 52087.9412 -108468.2209 299.3501 -160556.1620 -108120.4585 300.0962 29.5862 51.0346 764925.7573 -12.8167 -11.9525 PRESSURE: 343320 142.364 -85.277 -140.891 -50.7042 12.3467 -5.43515 -264.784 -16.1226 -35.129 GPRESSURE: 343320 183.973 -175.205 -28.8873 -62.7255 -24.6382 -49.6365 -204.312 -84.6285 22.1335 PRESSAVG: 343320 -80.9391 -154.897 50.7342 -124.521 -28.4183 -62.9707 -33.9172 -88.4534 27.4632 GPRESSAVG: 343320 -80.971 -152.487 54.2237 -121.323 -27.2599 -52.0134 -29.7354 -83.0111 25.338 TIMING: 343320 CPU: 1091.16, 0.00315596/step Wall: 1091.16, 0.00315596/step, 0.137355 hours remaining, 238.839844 MB of memory in use. ENERGY: 343320 3962.5179 20531.7416 14633.2551 264.2788 -203089.0152 3025.7489 117.4160 0.0000 52007.9274 -108546.1295 298.8903 -160554.0570 -108175.1424 299.0527 39.8606 60.4895 765291.4479 -27.2981 -27.6310 PRESSURE: 343360 30.796 -270.758 -13.6433 -230.22 -62.4852 -83.3148 -154.326 -78.9948 139.699 GPRESSURE: 343360 -9.17034 -300.145 2.29215 -296.093 -4.5092 -102.187 -144.832 -69.023 191.341 PRESSAVG: 343360 178.725 -139.006 86.7259 -96.548 -2.95543 -84.41 -63.0128 -78.9682 -38.7625 GPRESSAVG: 343360 176.244 -134.807 89.0986 -101.808 -11.0066 -81.7559 -60.4304 -93.6332 -27.9448 TIMING: 343360 CPU: 1091.28, 0.0031189/step Wall: 1091.28, 0.00311891/step, 0.135707 hours remaining, 238.839844 MB of memory in use. ENERGY: 343360 3953.3259 20422.0337 14666.1142 231.4254 -203549.9247 3301.5899 121.8947 0.0000 52385.1499 -108468.3910 301.0582 -160853.5409 -108109.8497 299.8906 36.0031 59.2206 764614.1380 45.6690 45.7643 PRESSURE: 343400 -34.0749 -166.432 172.955 -128.491 -385.949 -44.529 79.9775 -45.0996 144.368 GPRESSURE: 343400 72.3573 -184.136 205.674 -147.328 -388.056 1.97057 98.6654 -47.8369 101.148 PRESSAVG: 343400 -14.4354 -77.8217 94.2164 -38.1071 -12.5171 85.8328 -27.8578 90.9496 12.6639 GPRESSAVG: 343400 -2.816 -76.8551 89.3089 -36.945 -13.8957 86.051 -35.4245 95.2972 3.14313 TIMING: 343400 CPU: 1091.41, 0.00307538/step Wall: 1091.41, 0.00307538/step, 0.133779 hours remaining, 238.839844 MB of memory in use. ENERGY: 343400 3957.0943 20462.8780 14650.2451 229.4493 -202853.1422 2879.1369 119.8411 0.0000 52124.6942 -108429.8033 299.5613 -160554.4975 -108073.5222 299.7954 -91.8855 -71.5168 765883.6406 -4.7629 -4.5228 PRESSURE: 343440 -3.90492 -303.461 167.913 -273.633 160.835 -122.828 93.9811 -171.81 54.2531 GPRESSURE: 343440 -56.1995 -204.13 118.705 -182.395 196.988 -159.193 -28.2328 -54.6216 135.245 PRESSAVG: 343440 107.346 -112.624 147.71 -78.8428 -70.2491 -59.2651 70.2806 -75.3936 11.0788 GPRESSAVG: 343440 94.5952 -113.505 148.967 -77.5753 -61.7387 -62.0625 71.4394 -74.9465 15.8051 TIMING: 343440 CPU: 1091.53, 0.00310156/step Wall: 1091.53, 0.00310156/step, 0.134883 hours remaining, 238.839844 MB of memory in use. ENERGY: 343440 4061.3636 20506.2471 14674.9179 242.2601 -203362.6020 3271.0629 120.9300 0.0000 52119.2540 -108366.5663 299.5301 -160485.8203 -108006.8022 299.3361 70.3945 92.0110 764403.4578 16.0585 16.2205 PRESSURE: 343480 -203.729 -90.573 125.576 -48.1421 141.362 130.515 59.9283 90.0166 -204.204 GPRESSURE: 343480 -109.093 -126.058 275.374 -18.5186 132.724 102.812 126.891 162.048 -215.375 PRESSAVG: 343480 -54.8107 -29.8556 214.592 8.78172 -5.49368 54.3909 148.383 -0.623434 -5.34158 GPRESSAVG: 343480 -49.437 -32.0194 217.445 11.8457 -9.4374 50.3187 147.5 4.69258 -6.82691 TIMING: 343480 CPU: 1091.65, 0.00306513/step Wall: 1091.65, 0.00306513/step, 0.133265 hours remaining, 238.839844 MB of memory in use. ENERGY: 343480 3996.2583 20597.1422 14605.4260 226.8470 -202895.2817 2805.0145 127.1165 0.0000 52202.8613 -108334.6159 300.0106 -160537.4772 -107977.9190 299.7823 -88.8571 -63.9147 765065.9661 -21.8820 -21.9005 PRESSURE: 343520 -12.9243 -47.4696 -29.9603 6.27086 -226.991 -61.5493 -70.3478 -32.1369 208.793 GPRESSURE: 343520 34.4797 -55.0361 -37.2818 -118.133 -230.13 -89.0337 -134.991 -78.5031 246.596 PRESSAVG: 343520 32.3463 -112.354 173.397 -63.6026 -59.1366 -41.0697 120.082 -48.5802 -3.5152 GPRESSAVG: 343520 35.6847 -104.769 171.54 -73.541 -56.4135 -41.1807 113.509 -51.7746 -10.5319 TIMING: 343520 CPU: 1091.78, 0.0031176/step Wall: 1091.78, 0.0031176/step, 0.135512 hours remaining, 238.839844 MB of memory in use. ENERGY: 343520 3962.3515 20648.5195 14656.9119 243.0784 -203027.6855 2863.7774 117.3723 0.0000 52258.5542 -108277.1202 300.3306 -160535.6744 -107916.8963 299.7155 -10.3742 16.9817 765925.2919 -10.1018 -10.4203 PRESSURE: 343560 -142.091 -178.466 219.223 -106.596 84.474 -250.109 202.109 -159.095 87.2747 GPRESSURE: 343560 -0.0823452 -10.5455 269.715 -20.0868 84.8236 -227.355 210.363 -115.652 15.6995 PRESSAVG: 343560 -48.7971 -45.4837 46.7948 21.4522 2.8229 -37.9545 23.5579 27.1911 15.4844 GPRESSAVG: 343560 -48.2923 -45.0677 45.7514 31.2206 -1.84985 -36.4578 30.7264 29.6634 19.5253 TIMING: 343560 CPU: 1091.9, 0.00309624/step Wall: 1091.9, 0.00309624/step, 0.134549 hours remaining, 238.839844 MB of memory in use. ENERGY: 343560 4037.4887 20502.0394 14662.3726 243.8635 -203248.8655 3174.1037 117.3770 0.0000 52242.4289 -108269.1918 300.2380 -160511.6207 -107901.5230 299.8246 9.8860 33.4803 766318.1853 -10.1633 -10.2056 PRESSURE: 343600 -128.489 162.631 -189.916 211.318 -132.686 146.64 -158.311 216.579 -409.651 GPRESSURE: 343600 -83.7554 6.16146 -328.846 168.087 -224.933 176.098 -63.5346 44.3427 -286.621 PRESSAVG: 343600 32.0095 4.73055 -8.27657 70.1555 -11.9286 -39.8377 6.0187 36.8299 23.6231 GPRESSAVG: 343600 30.7483 -1.68829 -6.9386 62.82 -13.5469 -35.8736 6.79877 27.8256 27.2611 TIMING: 343600 CPU: 1092.02, 0.00307224/step Wall: 1092.02, 0.00307224/step, 0.133472 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 343600 4128.4949 20577.0740 14639.8446 241.1191 -202858.1057 3043.3944 109.0373 0.0000 51880.1730 -108238.9685 298.1561 -160119.1415 -107874.4672 299.4259 -223.6087 -198.4362 766996.6798 14.5680 14.8208 PRESSURE: 343640 13.8342 -70.5736 162.897 -37.0384 -277.864 -134.575 173.05 -182.227 551.921 GPRESSURE: 343640 75.5753 56.3983 109.515 -72.6995 -171.696 -133.866 299.236 -125.76 451.814 PRESSAVG: 343640 74.0431 -59.1346 -13.0451 -20.1776 44.7565 -44.3823 0.346763 -25.6972 17.2175 GPRESSAVG: 343640 71.9004 -60.5738 -18.5753 -12.2377 51.6625 -46.8321 -2.44732 -17.9377 11.7194 TIMING: 343640 CPU: 1092.15, 0.00313018/step Wall: 1092.15, 0.00313018/step, 0.135954 hours remaining, 238.839844 MB of memory in use. ENERGY: 343640 3995.4437 20750.2900 14646.4801 256.6063 -203209.8943 3095.3233 100.1552 0.0000 52205.6119 -108159.9838 300.0264 -160365.5957 -107802.4361 299.6512 95.9640 118.5645 764682.5919 45.3390 45.0941 PRESSURE: 343680 -195.727 -72.4801 127.819 -88.0267 35.292 261.382 150.416 101.803 -13.4714 GPRESSURE: 343680 -142.637 -46.2033 19.0504 -69.5132 3.74435 251.015 37.4309 -53.4777 65.6652 PRESSAVG: 343680 69.3812 0.598317 106.1 12.6178 21.2369 143.705 129.533 32.9955 2.59549 GPRESSAVG: 343680 70.2753 8.51318 119.723 8.7272 14.8209 134.944 132.724 27.107 7.23617 TIMING: 343680 CPU: 1092.27, 0.00310887/step Wall: 1092.27, 0.00310886/step, 0.134994 hours remaining, 238.839844 MB of memory in use. ENERGY: 343680 3960.0829 20535.0138 14669.8395 243.5429 -203026.9565 3058.9968 106.8799 0.0000 52234.7345 -108217.8662 300.1937 -160452.6007 -107859.9047 300.4327 -57.9690 -24.4092 765664.6249 31.0712 30.7775 PRESSURE: 343720 -45.4075 246.821 -193.738 209.325 -345.708 -121.275 -182.781 -314.286 152.248 GPRESSURE: 343720 -9.18563 224.669 -163.714 59.7693 -280.753 -74.3694 -75.2827 -134.259 117.978 PRESSAVG: 343720 -5.59778 27.3425 50.3919 -3.62986 -36.9695 198.682 67.1706 5.7445 -16.8315 GPRESSAVG: 343720 -10.917 20.6112 34.6893 -16.2826 -33.199 196.188 71.5327 18.631 -15.5291 TIMING: 343720 CPU: 1092.4, 0.00315019/step Wall: 1092.4, 0.00315019/step, 0.136753 hours remaining, 238.839844 MB of memory in use. ENERGY: 343720 3969.3993 20765.7936 14659.3851 255.3011 -203057.6286 3015.6040 110.8577 0.0000 51956.3063 -108324.9815 298.5936 -160281.2877 -107964.6969 299.3695 -79.6226 -57.3199 766912.3318 -19.7996 -19.8817 PRESSURE: 343760 112.351 -33.1328 -221.978 -30.9329 27.7886 227.228 -192.025 181.209 149.982 GPRESSURE: 343760 162.301 -41.1452 -433.461 17.2476 54.7239 202.688 -268.907 141.717 151.545 PRESSAVG: 343760 12.5084 69.6716 -131.464 48.7218 -25.2677 163.481 -104.625 43.4096 -8.76823 GPRESSAVG: 343760 17.6909 70.4513 -122.546 65.2689 -29.5096 177.801 -114.684 32.7206 -11.1839 TIMING: 343760 CPU: 1092.52, 0.00314474/step Wall: 1092.52, 0.00314474/step, 0.136482 hours remaining, 238.839844 MB of memory in use. ENERGY: 343760 3921.0063 20792.3304 14657.6712 220.8189 -203183.3176 3196.0842 114.1873 0.0000 51845.0769 -108436.1422 297.9544 -160281.2192 -108073.6076 298.7789 96.7071 122.8567 766993.7505 -7.1759 -7.6675 PRESSURE: 343800 -395.563 11.6864 -109.863 -17.8186 266.273 -360.472 -150.898 -335.292 -15.7857 GPRESSURE: 343800 -360.473 11.3938 -67.3181 91.1961 286.206 -385.243 -37.6924 -132.21 -0.0337785 PRESSAVG: 343800 -109.36 50.903 -17.9413 41.6605 45.6949 38.8925 -21.0505 44.0666 -38.5268 GPRESSAVG: 343800 -113.252 57.1211 -25.7511 27.7521 53.1887 29.3391 -17.6136 34.2268 -40.9543 TIMING: 343800 CPU: 1092.65, 0.0031324/step Wall: 1092.65, 0.0031324/step, 0.135911 hours remaining, 238.839844 MB of memory in use. ENERGY: 343800 3985.1455 20637.1793 14662.7863 248.6721 -203583.9234 3365.8411 110.0392 0.0000 52029.8643 -108544.3956 299.0163 -160574.2600 -108185.3334 299.4552 -48.3586 -24.7670 765600.9970 -34.0638 -33.6726 PRESSURE: 343840 -128.295 -135.103 108.419 -144.517 132.149 150.401 -6.48014 199.277 62.8954 GPRESSURE: 343840 -68.9056 -139.519 37.3793 -235.557 168.331 24.4105 -47.1494 49.178 60.2591 PRESSAVG: 343840 -58.8048 135.37 80.8917 110.459 49.9753 -72.3586 -7.52731 -32.8137 63.7879 GPRESSAVG: 343840 -56.9169 131.286 88.5729 113.048 44.5807 -68.4056 -6.93331 -21.8909 68.1793 TIMING: 343840 CPU: 1092.78, 0.00312556/step Wall: 1092.78, 0.00312556/step, 0.13558 hours remaining, 238.839844 MB of memory in use. ENERGY: 343840 3929.7551 20496.1416 14696.4137 249.6208 -203338.2284 3155.4173 117.5328 0.0000 52084.2435 -108609.1035 299.3289 -160693.3470 -108236.1532 299.3212 22.2501 53.2283 765934.3964 18.3195 18.6144 PRESSURE: 343880 152.463 101.75 93.1611 109.108 61.5659 -328.263 -49.9279 -310.624 212.367 GPRESSURE: 343880 150.026 187.317 161.468 -9.0259 137.083 -237.587 -14.1704 -209.409 225.591 PRESSAVG: 343880 -33.2728 -93.4399 135.406 -92.4186 143.112 -37.541 11.5252 6.40539 19.1374 GPRESSAVG: 343880 -34.1122 -88.8563 135.616 -96.6532 145.294 -38.1052 1.969 9.82088 17.2067 TIMING: 343880 CPU: 1092.9, 0.00317475/step Wall: 1092.9, 0.00317474/step, 0.137678 hours remaining, 238.839844 MB of memory in use. ENERGY: 343880 3979.3725 20545.2818 14648.3983 233.5842 -203048.4972 2965.8454 111.7455 0.0000 52075.8424 -108488.4271 299.2806 -160564.2694 -108130.9320 299.0953 142.1319 170.8998 765411.5946 42.9923 42.7962 PRESSURE: 343920 51.4442 -3.05545 -211.048 -11.8745 293.549 -97.876 -272.487 -118.679 -108.15 GPRESSURE: 343920 73.7681 72.9611 -259.208 43.4837 388.463 -186.778 -418.01 -98.6783 -176.163 PRESSAVG: 343920 -29.4119 37.0716 -19.0625 36.6224 -84.7674 -51.6812 -124.982 -63.0513 -7.03322 GPRESSAVG: 343920 -30.0938 34.2746 -19.471 48.1252 -87.0197 -56.123 -117.869 -65.2767 -3.88641 TIMING: 343920 CPU: 1093.03, 0.00314523/step Wall: 1093.03, 0.00314523/step, 0.136363 hours remaining, 238.839844 MB of memory in use. ENERGY: 343920 4057.6147 20710.8166 14732.7581 251.6867 -203593.0937 3313.2114 99.8730 0.0000 52008.2427 -108418.8906 298.8921 -160427.1333 -108065.5691 299.3399 78.9476 95.3561 764415.4300 -40.4042 -40.3333 PRESSURE: 343960 -102.422 -23.6939 51.303 -29.4727 63.0342 -135.818 25.7883 -187.101 25.1519 GPRESSURE: 343960 35.2196 -112.134 28.7331 -153.936 45.3966 -121.521 120.743 -259.71 -10.485 PRESSAVG: 343960 24.9276 94.2733 -14.009 82.123 42.6854 -70.4715 -53.9655 -108.861 -11.6 GPRESSAVG: 343960 30.7494 91.2676 -10.1147 75.1608 48.8255 -66.797 -52.7569 -120.485 -21.5251 TIMING: 343960 CPU: 1093.15, 0.00313284/step Wall: 1093.15, 0.00313283/step, 0.135791 hours remaining, 238.839844 MB of memory in use. ENERGY: 343960 3945.2473 20394.5891 14648.3814 266.9529 -203154.6342 3058.5966 103.0955 0.0000 52325.3725 -108412.3989 300.7146 -160737.7713 -108031.9599 299.3260 -4.7451 23.3771 765363.9804 18.6710 19.3500 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: 344000 156.865 -91.3256 248.8 -88.1738 -281.955 163.577 226.163 101.664 -373.503 GPRESSURE: 344000 77.7507 18.5334 154.926 -93.1558 -160.159 100.201 175.241 93.2672 -330.069 PRESSAVG: 344000 11.9247 44.5015 79.3989 43.5829 28.5545 -10.4264 55.9438 -69.7107 56.8637 GPRESSAVG: 344000 8.23678 45.0158 72.1837 43.2893 27.6659 -12.4914 52.2349 -51.039 61.9079 TIMING: 344000 CPU: 1093.32, 0.00424794/step Wall: 1093.32, 0.00424794/step, 0.184077 hours remaining, 238.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 344000 4022.3930 20421.2907 14699.2643 234.1282 -203053.4590 2980.9113 105.3800 0.0000 52358.8236 -108231.2679 300.9069 -160590.0915 -107868.1649 300.3215 -166.1977 -137.4925 765592.1249 32.4476 32.6035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 344000 PRESSURE: 344040 -136.627 69.1821 42.9858 83.0572 13.8543 -33.1325 65.0061 -103.581 -4.20879 GPRESSURE: 344040 -24.5361 -37.2313 22.992 32.5438 -0.848998 46.2809 59.0752 -30.7285 -27.7067 PRESSAVG: 344040 118.061 -20.1419 -27.8229 -10.7015 29.6826 -6.66031 -24.6181 -64.4856 -85.517 GPRESSAVG: 344040 121.721 -25.954 -22.8951 -3.71625 23.4088 -0.0812359 -12.2522 -73.6717 -83.7196 TIMING: 344040 CPU: 1093.46, 0.00332637/step Wall: 1093.46, 0.00332637/step, 0.144106 hours remaining, 238.839844 MB of memory in use. ENERGY: 344040 3933.3293 20632.5101 14619.3471 241.3628 -203177.2896 3158.2864 109.6774 0.0000 52203.7145 -108279.0620 300.0155 -160482.7765 -107913.5735 299.9746 -42.3272 -17.6972 764961.4233 20.7422 20.4700 PRESSURE: 344080 385.664 93.9336 -202.755 109.3 -10.373 229.877 -161.684 153.053 389.092 GPRESSURE: 344080 405.605 140.844 -244.819 167.545 92.821 201.447 -31.6277 144.135 345.27 PRESSAVG: 344080 60.7718 98.6104 5.90707 114.488 -91.8297 57.8602 37.6785 -24.5564 79.7306 GPRESSAVG: 344080 58.9013 113.444 -2.62996 104.727 -86.9941 55.0783 32.3082 -19.6322 77.3122 TIMING: 344080 CPU: 1093.58, 0.0030996/step Wall: 1093.58, 0.0030996/step, 0.134247 hours remaining, 238.839844 MB of memory in use. ENERGY: 344080 3996.9912 20573.1253 14656.3516 258.9386 -203000.3549 3059.1274 112.6717 0.0000 52018.8842 -108324.2648 298.9532 -160343.1490 -107973.5567 299.5721 254.7941 281.2319 765795.0447 16.2243 16.4065 PRESSURE: 344120 -123.668 49.6351 81.2558 42.3373 410.799 285.67 61.1978 193.306 71.0325 GPRESSURE: 344120 4.61855 -57.1032 87.9692 -9.66929 429.256 328.76 14.1148 124.167 -9.60827 PRESSAVG: 344120 -19.1747 22.7468 25.6896 20.5622 -40.4197 177.807 41.0145 91.9633 56.0725 GPRESSAVG: 344120 -16.7458 12.5822 35.2022 24.3639 -45.261 175.116 28.9258 88.8805 59.5329 TIMING: 344120 CPU: 1093.7, 0.00311386/step Wall: 1093.7, 0.00311386/step, 0.13483 hours remaining, 238.839844 MB of memory in use. ENERGY: 344120 3911.3906 20592.8898 14680.1500 234.7119 -203210.2949 3149.9837 111.6007 0.0000 52203.0822 -108326.4860 300.0118 -160529.5682 -107958.8125 299.5637 119.3880 141.4222 765926.1914 -1.1740 -0.8246 PRESSURE: 344160 -32.3512 -96.8581 97.7637 -68.8766 -139.357 -58.0991 5.70766 -169.219 -33.6023 GPRESSURE: 344160 -87.267 -20.1561 68.3226 40.6679 -42.7631 -160.01 59.2896 -129.486 4.01664 PRESSAVG: 344160 56.872 -70.076 35.1512 -51.4631 35.7358 81.551 -22.4431 -21.1438 -78.3426 GPRESSAVG: 344160 56.2991 -72.5323 32.0132 -43.1588 37.8104 80.1 -15.2239 -19.7538 -80.574 TIMING: 344160 CPU: 1093.83, 0.00310326/step Wall: 1093.83, 0.00310326/step, 0.134337 hours remaining, 238.839844 MB of memory in use. ENERGY: 344160 3967.5638 20559.4972 14693.7546 270.7292 -202961.2348 3004.1936 113.9074 0.0000 52099.0652 -108252.5237 299.4140 -160351.5889 -107892.0844 300.2026 -68.4370 -42.0045 765806.7026 4.7551 4.5119 PRESSURE: 344200 -342.487 79.2302 142.097 86.0554 -73.6599 91.8399 53.3602 46.2626 -289.997 GPRESSURE: 344200 -208.448 129.602 100.774 -57.1471 -83.9507 86.2063 51.5485 79.5587 -348.156 PRESSAVG: 344200 15.424 -37.0662 111.382 -22.593 -18.9214 63.5767 19.9143 -29.2012 94.4528 GPRESSAVG: 344200 14.4306 -41.8952 112.603 -28.8775 -15.3369 67.0126 22.926 -37.0263 92.2136 TIMING: 344200 CPU: 1093.95, 0.00313668/step Wall: 1093.95, 0.00313668/step, 0.135748 hours remaining, 238.839844 MB of memory in use. ENERGY: 344200 4057.8474 20563.4476 14685.9218 247.2446 -202884.6341 2692.9562 108.0490 0.0000 52275.2459 -108253.9217 300.4266 -160529.1676 -107894.6857 300.2740 -235.3811 -213.5183 765045.1066 30.3184 30.4357 PRESSURE: 344240 -293.024 -55.1811 -85.7906 -64.9425 -233.545 -312.899 -174.777 -248.209 -305.628 GPRESSURE: 344240 -229.429 -43.8378 -39.5437 -7.74373 -258.835 -303.485 -76.2534 -151.902 -272.712 PRESSAVG: 344240 43.9407 -19.8983 88.6767 -17.6769 1.92709 -105.378 0.537548 -94.0963 -28.4101 GPRESSAVG: 344240 42.4612 -7.95158 88.5549 -21.3842 -4.48779 -97.2984 -7.80236 -90.4178 -21.6624 TIMING: 344240 CPU: 1094.08, 0.00312537/step Wall: 1094.08, 0.00312537/step, 0.135224 hours remaining, 238.839844 MB of memory in use. ENERGY: 344240 3953.4262 20559.3740 14634.8862 243.3314 -202418.7348 2597.5220 119.8234 0.0000 52026.0491 -108284.3225 298.9944 -160310.3717 -107903.8720 299.6943 -277.3991 -253.6584 766524.0111 5.8192 5.4370 PRESSURE: 344280 -291.163 29.7847 293.989 -21.6093 -451.388 -170.165 226.136 -79.9227 -78.8163 GPRESSURE: 344280 -160.757 -69.5861 294.898 34.6184 -418.021 -114.444 137.819 -29.3543 -169.392 PRESSAVG: 344280 143.215 90.9361 90.9304 56.587 -127.647 -160.565 7.00171 -70.6172 30.1717 GPRESSAVG: 344280 147.514 87.1009 88.186 64.7995 -125.658 -166.479 15.1877 -65.1002 24.7399 TIMING: 344280 CPU: 1094.21, 0.00314598/step Wall: 1094.21, 0.00314598/step, 0.136081 hours remaining, 238.839844 MB of memory in use. ENERGY: 344280 3975.3434 20365.8999 14611.2602 249.5093 -202584.9386 2620.8996 122.3749 0.0000 52265.8325 -108373.8188 300.3725 -160639.6513 -107989.5655 299.0550 -273.7889 -249.3898 766170.2967 15.2467 15.5322 LDB: ============= START OF LOAD BALANCING ============== 1107.4 LDB: ============== END OF LOAD BALANCING =============== 1107.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1107.4 PRESSURE: 344320 122.929 -53.7556 39.546 -83.9763 -170.857 -26.3029 -0.597694 28.0903 418.168 GPRESSURE: 344320 46.2328 0.721347 44.8814 -81.1791 -104.018 59.4327 73.0949 53.5366 498.986 PRESSAVG: 344320 103.451 34.6998 59.4232 -9.3337 -125.053 -85.0097 10.5856 -5.06704 25.1215 GPRESSAVG: 344320 99.8407 39.9022 57.2549 -19.2232 -127.147 -83.9477 3.33483 -8.91231 30.0938 TIMING: 344320 CPU: 1094.33, 0.00321595/step Wall: 1094.33, 0.00321594/step, 0.139072 hours remaining, 236.656250 MB of memory in use. ENERGY: 344320 3918.2732 20751.3742 14685.6074 249.2330 -203263.3808 3158.7892 118.6037 0.0000 52092.1594 -108289.3407 299.3744 -160381.5000 -107920.1112 299.3881 123.4132 147.0669 765218.6558 1.1734 0.9291 PRESSURE: 344360 85.9342 183.412 15.9517 169.757 138.206 3.63151 60.569 -58.8774 116.757 GPRESSURE: 344360 211.721 204.762 23.3485 203.23 103.274 -8.74729 88.5287 -40.843 106.284 PRESSAVG: 344360 80.269 67.6105 62.6343 43.9598 -33.9972 38.9128 61.5112 40.0268 -72.2485 GPRESSAVG: 344360 83.6027 66.1786 62.1295 54.3726 -31.319 34.1786 69.098 37.4068 -76.7637 TIMING: 344360 CPU: 1094.46, 0.00314244/step Wall: 1094.46, 0.00314244/step, 0.135858 hours remaining, 236.656250 MB of memory in use. ENERGY: 344360 4004.1028 20617.8552 14631.2041 250.2211 -203015.2099 3120.2627 119.9342 0.0000 51839.4524 -108432.1774 297.9220 -160271.6299 -108075.3126 299.4903 113.6324 140.4261 765425.3370 -8.6589 -8.1600 LDB: ============= START OF LOAD BALANCING ============== 1107.72 LDB: Largest compute 7011 load 0.031188 is 15.9% of average load 0.195991 LDB: Average compute 0.004410 is 2.3% of average load 0.195991 LDB: TIME 1107.72 LOAD: AVG 0.195991 MAX 0.214876 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.656 MB LDB: TIME 1107.72 LOAD: AVG 0.195991 MAX 0.214876 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.656 MB LDB: TIME 1107.72 LOAD: AVG 0.195991 MAX 0.214876 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.656 MB LDB: ============== END OF LOAD BALANCING =============== 1107.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1107.73 PRESSURE: 344400 127.385 -31.2599 -140.402 -51.8202 -317.116 177.476 -65.4781 153.494 104.677 GPRESSURE: 344400 85.5932 9.46693 -110.493 -53.5595 -259.025 139.464 -121.468 210.136 155.842 PRESSAVG: 344400 83.2132 79.9422 6.35899 66.7928 -54.8774 41.9161 76.0954 -20.5383 30.0673 GPRESSAVG: 344400 87.1783 76.1308 5.69427 61.0516 -57.3985 49.7088 79.3967 -17.141 30.1538 TIMING: 344400 CPU: 1094.6, 0.00339815/step Wall: 1094.6, 0.00339815/step, 0.146876 hours remaining, 240.570312 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: 344400 3888.4382 20646.0961 14652.9077 255.3659 -203128.1750 3066.9211 114.8753 0.0000 52078.8692 -108424.7014 299.2980 -160503.5707 -108064.8697 299.1163 -28.3512 -5.8632 765080.0465 19.4677 19.9779 PRESSURE: 344440 94.5966 -101.738 135.478 -125.844 135.794 42.9041 198.816 93.3995 234.024 GPRESSURE: 344440 173.791 -10.4454 141.113 -99.8214 191.558 38.656 123.877 58.2705 183.453 PRESSAVG: 344440 -13.3934 24.1885 -11.8917 6.18608 -43.3137 7.40842 61.0346 36.6404 -4.9108 GPRESSAVG: 344440 -23.4691 21.078 -17.5461 10.3886 -38.5908 -3.37334 53.7492 35.3569 -1.14886 TIMING: 344440 CPU: 1094.72, 0.00313644/step Wall: 1094.72, 0.00313644/step, 0.135529 hours remaining, 240.640625 MB of memory in use. ENERGY: 344440 3969.7591 20560.5584 14613.4788 255.5444 -202833.5599 2926.3620 98.3178 0.0000 51949.5112 -108460.0281 298.5546 -160409.5393 -108091.8300 298.8938 154.8048 182.9343 764049.2964 -20.5393 -21.0696 PRESSURE: 344480 -92.3029 -25.55 -48.8433 -35.2214 5.2192 -97.5389 -26.4662 -55.5402 85.851 GPRESSURE: 344480 -19.7526 -57.0334 -14.4202 -69.2816 -38.5305 -89.7135 -17.5667 21.878 120.595 PRESSAVG: 344480 -93.6591 46.1011 0.616353 20.1083 5.5969 17.1189 39.3295 62.4291 -6.59805 GPRESSAVG: 344480 -86.7622 54.5471 11.9045 15.4605 -1.80451 32.8072 47.0186 48.72 -5.68557 TIMING: 344480 CPU: 1094.85, 0.00311576/step Wall: 1094.85, 0.00311576/step, 0.134601 hours remaining, 240.640625 MB of memory in use. ENERGY: 344480 3978.5947 20522.7870 14754.1740 257.0074 -202792.2170 2724.8824 114.6570 0.0000 51996.6860 -108443.4286 298.8257 -160440.1146 -108079.1189 298.9585 -0.4109 20.7705 764272.7987 -31.5534 -31.4174 PRESSURE: 344520 337.96 39.3816 46.9785 24.6079 24.8015 52.9668 56.6454 -20.5226 -109.762 GPRESSURE: 344520 283.65 131.012 -42.9639 111.599 137.944 62.7879 108.71 -38.8908 -74.8888 PRESSAVG: 344520 117.324 13.1733 59.4939 3.78826 -150.534 -59.8476 72.8845 -72.4921 28.4559 GPRESSAVG: 344520 114.777 4.80063 56.204 5.84771 -142.44 -72.102 68.7912 -45.8611 22.2052 TIMING: 344520 CPU: 1094.97, 0.00312896/step Wall: 1094.97, 0.00312896/step, 0.135136 hours remaining, 240.699219 MB of memory in use. ENERGY: 344520 3986.2926 20613.8534 14675.6521 247.6812 -202800.9605 2717.4545 116.4426 0.0000 52083.4813 -108360.1029 299.3245 -160443.5841 -107993.5598 298.8393 84.3333 115.5684 764233.5377 -1.5847 -1.8193 PRESSURE: 344560 -101.181 -80.2587 160.273 -77.694 -185.428 -60.9047 177.805 -146.397 -244.605 GPRESSURE: 344560 15.4811 -43.6893 100.545 -94.576 -221.543 -34.2699 109.204 -180.12 -255.99 PRESSAVG: 344560 -20.1389 102.124 49.5079 95.9514 -60.84 142.594 55.0544 61.8639 -11.2244 GPRESSAVG: 344560 -10.0339 114.636 61.7593 98.144 -68.5728 147.289 45.6722 41.2187 -12.0109 TIMING: 344560 CPU: 1095.1, 0.00313471/step Wall: 1095.1, 0.0031347/step, 0.135349 hours remaining, 240.699219 MB of memory in use. ENERGY: 344560 4057.5582 20524.7315 14627.9433 243.0019 -203104.2548 3066.6752 106.0402 0.0000 52191.8884 -108286.4162 299.9475 -160478.3046 -107921.0323 299.0452 -177.0711 -154.0175 764657.6195 -30.7344 -30.2059 PRESSURE: 344600 -201.889 187.666 33.3497 165.461 -233.51 114.603 38.7454 2.42749 -314.193 GPRESSURE: 344600 -233.93 206.127 -6.10664 46.7408 -151.835 146.138 93.3891 -135.78 -277.553 PRESSAVG: 344600 70.1561 52.2823 24.9871 45.2282 -10.8 28.1388 45.2237 -72.1924 59.8899 GPRESSAVG: 344600 54.6926 46.3586 7.61759 35.8903 -5.18824 31.9376 57.271 -61.8056 67.3432 TIMING: 344600 CPU: 1095.22, 0.00309056/step Wall: 1095.22, 0.00309056/step, 0.133409 hours remaining, 240.699219 MB of memory in use. ENERGY: 344600 4036.6015 20626.3502 14635.3784 235.6066 -202688.9758 2672.1562 106.3286 0.0000 52228.4511 -108148.1032 300.1576 -160376.5544 -107783.9350 300.2749 -249.8642 -221.1060 766088.5114 39.7487 38.9492 PRESSURE: 344640 225.551 -8.68695 81.1259 -17.9386 -232.465 78.9327 87.0889 15.3566 85.1878 GPRESSURE: 344640 267.239 29.5803 83.4971 -32.4071 -255.533 75.7061 130.62 34.7895 150.987 PRESSAVG: 344640 40.1211 -35.2557 -47.2838 -50.9468 58.6562 49.4565 -43.0638 -36.2774 47.8807 GPRESSAVG: 344640 42.4125 -35.3891 -43.6893 -46.3821 59.5556 44.9454 -48.7067 -44.19 46.911 TIMING: 344640 CPU: 1095.34, 0.00309979/step Wall: 1095.34, 0.00309979/step, 0.133773 hours remaining, 240.699219 MB of memory in use. ENERGY: 344640 3996.5020 20631.9493 14596.0040 252.3221 -202966.0784 3020.4786 121.3876 0.0000 52112.6049 -108234.8299 299.4919 -160347.4349 -107864.3014 300.3012 26.0914 54.2310 766959.9299 48.8860 49.6264 PRESSURE: 344680 -101.839 8.57053 198.544 4.10755 -76.0868 59.1241 168.43 21.3751 19.3978 GPRESSURE: 344680 -24.8887 36.1248 168.408 -61.6781 -52.0069 115.145 183.807 30.2624 -10.9173 PRESSAVG: 344680 69.7808 48.6794 60.4067 43.7561 -143.086 73.0777 43.0761 9.54684 23.1039 GPRESSAVG: 344680 67.9811 54.8978 67.4221 43.9553 -144.862 76.8387 33.7616 21.1316 26.2252 TIMING: 344680 CPU: 1095.47, 0.00310144/step Wall: 1095.47, 0.00310145/step, 0.13381 hours remaining, 240.699219 MB of memory in use. ENERGY: 344680 3975.8915 20564.5885 14689.4019 258.7579 -202918.3125 2864.0834 112.1473 0.0000 52203.8530 -108249.5890 300.0163 -160453.4419 -107892.7689 300.0437 -52.8427 -29.2710 767003.8843 -16.7337 -16.8854 PRESSURE: 344720 60.1705 25.6571 16.0491 -9.18097 135.641 -1.43246 -10.0557 14.0474 87.7824 GPRESSURE: 344720 165.918 -72.9171 -30.3771 1.23735 110.431 -70.076 77.2696 77.5947 91.8208 PRESSAVG: 344720 -112.512 21.9457 3.35642 -3.10971 -77.3931 -9.98012 -24.5684 -28.0131 70.5203 GPRESSAVG: 344720 -101.361 10.2926 5.76744 2.40649 -79.4074 -11.7174 -7.49053 -31.8322 62.0321 TIMING: 344720 CPU: 1095.59, 0.00310577/step Wall: 1095.59, 0.00310578/step, 0.133962 hours remaining, 240.699219 MB of memory in use. ENERGY: 344720 3982.2284 20555.0730 14687.9063 254.3123 -202988.5104 3060.0014 115.8752 0.0000 52075.0628 -108258.0509 299.2761 -160333.1137 -107896.3182 299.5343 94.5313 122.7232 766200.2970 -39.7948 -39.5789 PRESSURE: 344760 137.178 53.2238 32.9915 -24.5074 187.164 147.447 69.178 194.526 -9.19253 GPRESSURE: 344760 173.774 16.2952 94.1425 50.7588 158.015 135.13 42.2525 96.4825 59.5439 PRESSAVG: 344760 60.5627 -4.69764 -55.7133 -71.198 -8.96164 81.7177 -52.7632 129.773 -14.2273 GPRESSAVG: 344760 52.7626 3.76361 -61.1781 -83.0843 -9.91082 77.7471 -66.0125 118.216 -6.806 TIMING: 344760 CPU: 1095.72, 0.00308856/step Wall: 1095.72, 0.00308856/step, 0.133186 hours remaining, 240.699219 MB of memory in use. ENERGY: 344760 3963.7824 20731.9373 14660.0343 258.5720 -202964.3526 3007.3963 115.9859 0.0000 52194.6736 -108031.9706 299.9635 -160226.6442 -107669.4852 300.3350 105.0499 130.4441 765551.2739 12.4579 12.0152 PRESSURE: 344800 -77.3155 2.8076 34.3276 -45.8936 -43.6705 90.8537 62.8062 87.6347 -15.6338 GPRESSURE: 344800 -21.7518 -46.6171 93.3993 23.8821 10.4267 6.90109 96.6479 6.89323 -56.8476 PRESSAVG: 344800 -5.27305 61.7976 7.53251 -1.00791 12.8287 63.5327 52.7317 82.6246 -54.2358 GPRESSAVG: 344800 -2.59398 59.6643 10.1845 4.6557 12.7009 62.916 60.9935 92.3954 -55.8244 TIMING: 344800 CPU: 1095.84, 0.00308547/step Wall: 1095.84, 0.00308547/step, 0.133018 hours remaining, 240.699219 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: 344800 3971.3335 20686.4130 14769.8390 239.2391 -202908.7836 2986.2685 99.0439 0.0000 52142.9130 -108013.7336 299.6660 -160156.6466 -107645.1754 299.7853 -45.5399 -22.7242 765007.2794 -15.5600 -15.2392 PRESSURE: 344840 -74.2105 -2.74418 62.2095 -15.9214 -146.379 -83.5024 74.5317 -101.87 188.137 GPRESSURE: 344840 -79.1404 -24.087 76.0924 90.5997 -167.196 -82.2373 112.637 5.05303 265.354 PRESSAVG: 344840 -149.838 -12.6467 -49.2487 -46.1538 -67.1749 17.6442 -39.7149 12.811 -1.03966 GPRESSAVG: 344840 -153.172 -10.8495 -55.3967 -48.2693 -64.3322 29.7086 -43.4586 6.09037 -0.686768 TIMING: 344840 CPU: 1095.96, 0.00313132/step Wall: 1095.96, 0.00313132/step, 0.13496 hours remaining, 240.699219 MB of memory in use. ENERGY: 344840 3954.8597 20706.0031 14681.1199 247.6791 -202639.5124 2682.6496 105.0046 0.0000 52252.9857 -108009.2108 300.2986 -160262.1965 -107646.6283 300.0475 -10.8176 6.3390 765926.1385 -72.6841 -72.7303 PRESSURE: 344880 136.853 121.897 126.146 178.998 -128.661 -152.462 101.646 -104.351 -165.847 GPRESSURE: 344880 129.153 67.0948 164.499 143.407 10.7656 -166.283 107.317 -194.168 -215.732 PRESSAVG: 344880 6.29003 -92.3827 -64.8615 -77.008 -48.0901 -47.7753 -71.7959 -46.6658 -22.0173 GPRESSAVG: 344880 5.54617 -94.0015 -56.9333 -77.3849 -41.1544 -53.7579 -75.8584 -49.6109 -27.8445 TIMING: 344880 CPU: 1096.09, 0.00309587/step Wall: 1096.09, 0.00309587/step, 0.133398 hours remaining, 240.769531 MB of memory in use. ENERGY: 344880 3900.6911 20681.3841 14664.5196 263.1094 -202524.2859 2839.4254 114.9235 0.0000 52194.6715 -107865.5613 299.9635 -160060.2329 -107500.9415 300.0387 -52.5518 -25.2709 765592.5278 -21.2725 -21.1509 PRESSURE: 344920 133.644 -360.662 -122.129 -297.628 193.304 17.2761 -118.013 108.941 -398.713 GPRESSURE: 344920 185.052 -309.086 -40.4003 -310.491 153.487 40.459 -42.1855 -79.9721 -312.393 PRESSAVG: 344920 6.08536 -203.446 -1.39383 -135.879 4.17806 -119.946 -17.2319 -39.328 7.0589 GPRESSAVG: 344920 11.3279 -211.856 0.140651 -130.643 -1.24035 -126.326 -1.86125 -37.9459 7.66167 TIMING: 344920 CPU: 1096.21, 0.00311251/step Wall: 1096.21, 0.00311251/step, 0.13408 hours remaining, 240.769531 MB of memory in use. ENERGY: 344920 4034.8632 20600.7824 14641.0791 251.6124 -202457.1154 2750.7202 119.3704 0.0000 52151.9462 -107906.7416 299.7180 -160058.6879 -107547.7235 300.0378 -23.9219 8.7155 766230.3193 5.7741 5.9164 PRESSURE: 344960 272.103 -125.896 33.2267 -63.6946 267.063 -190.484 97.9667 -128.389 278.982 GPRESSURE: 344960 190.295 -130.678 18.0476 -54.6374 364.258 -208.757 60.0089 -23.5474 340.899 PRESSAVG: 344960 -63.7262 -48.438 -51.9941 18.499 109.53 -54.4671 -14.9575 21.2401 -36.8421 GPRESSAVG: 344960 -65.5323 -39.8686 -62.5905 13.0247 108.537 -44.0043 -23.2703 29.1123 -32.1553 TIMING: 344960 CPU: 1096.34, 0.00309661/step Wall: 1096.34, 0.00309662/step, 0.133361 hours remaining, 240.769531 MB of memory in use. ENERGY: 344960 3922.6844 20463.2256 14660.8852 260.1697 -202875.4468 3072.8589 106.9831 0.0000 52372.0977 -108016.5421 300.9832 -160388.6399 -107647.0790 299.7455 272.7163 298.4840 765778.5204 2.9871 3.6165 PRESSURE: 345000 125.726 -45.9415 14.3408 -32.7047 134.339 257.32 49.5029 272.019 195.26 GPRESSURE: 345000 116.194 2.04708 -15.7828 1.37174 123.58 216.432 57.2788 189.076 277.305 PRESSAVG: 345000 -3.40211 -67.6747 20.3495 -32.5345 19.0195 -40.7107 79.6851 -5.24332 20.2665 GPRESSAVG: 345000 -10.1177 -72.0124 25.0423 -31.8711 21.2531 -38.1405 74.9351 -16.685 23.7234 TIMING: 345000 CPU: 1096.46, 0.00314488/step Wall: 1096.46, 0.00314487/step, 0.135404 hours remaining, 240.769531 MB of memory in use. ENERGY: 345000 4019.8447 20546.6817 14660.7184 254.9168 -203520.9147 3457.5918 108.0759 0.0000 52386.8775 -108086.2079 301.0681 -160473.0854 -107721.1961 300.2132 151.7752 172.3596 765572.1214 11.9613 11.6196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES PRESSURE: 345040 207.565 110.531 -25.2048 63.6741 -216.258 -121.701 -62.929 -188.598 -111.956 GPRESSURE: 345040 244.826 180.543 -72.6506 65.8205 -238.644 -79.3355 -11.0841 -234.86 -48.2357 PRESSAVG: 345040 15.9668 41.4952 -31.133 29.7342 2.90055 78.8061 -42.8857 60.9333 -38.9731 GPRESSAVG: 345040 28.8311 43.1465 -38.0075 39.3851 -0.332857 79.0734 -38.4441 61.2575 -47.2915 TIMING: 345040 CPU: 1096.66, 0.00482969/step Wall: 1096.66, 0.00482969/step, 0.207891 hours remaining, 240.894531 MB of memory in use. ENERGY: 345040 3951.1951 20435.0565 14575.2987 257.9499 -202918.9389 3109.5743 110.1254 0.0000 52399.2615 -108080.4775 301.1393 -160479.7389 -107703.6101 300.1466 -40.2165 -14.0177 767001.5329 -6.7019 -6.2644 PRESSURE: 345080 -67.4617 101.491 200.121 12.7925 -188.143 85.094 156.212 23.4721 -135.205 GPRESSURE: 345080 -107.037 111.091 183.047 -5.12582 -108.631 -14.033 205.715 31.4035 -110.921 PRESSAVG: 345080 -15.5725 99.7065 58.7688 22.5878 -23.663 14.6326 1.66212 -57.5517 51.4307 GPRESSAVG: 345080 -16.3035 101.241 60.239 15.6821 -28.6343 5.63049 3.13111 -53.9573 55.5402 TIMING: 345080 CPU: 1096.78, 0.00311343/step Wall: 1096.78, 0.00311343/step, 0.133981 hours remaining, 240.894531 MB of memory in use. ENERGY: 345080 4022.2017 20537.1343 14679.6554 241.0190 -203156.1410 3351.1691 108.2584 0.0000 52190.2694 -108026.4337 299.9382 -160216.7031 -107659.1868 300.1769 -130.2700 -108.8629 766924.9975 4.0650 3.5341 PRESSURE: 345120 131.459 126.162 62.2898 75.403 -250.864 261.03 30.7703 200.711 -145.738 GPRESSURE: 345120 205.267 92.5964 136.48 71.8376 -222.596 205.758 -44.751 235.589 -180.907 PRESSAVG: 345120 135.957 38.6732 40.9019 -36.6868 -99.2971 41.9773 14.6851 -29.9707 29.5407 GPRESSAVG: 345120 138.006 33.2085 40.2167 -32.8769 -96.459 45.9756 7.24917 -26.1253 25.33 TIMING: 345120 CPU: 1096.91, 0.00313866/step Wall: 1096.91, 0.00313866/step, 0.135032 hours remaining, 240.894531 MB of memory in use. ENERGY: 345120 3990.6815 20375.1498 14688.7150 255.3506 -203208.3447 3283.0764 104.7350 0.0000 52562.3493 -107948.2872 302.0765 -160510.6365 -107572.8517 300.7453 -88.3810 -66.0787 766113.8233 22.0669 22.2923 PRESSURE: 345160 -136.727 100.558 178.328 71.0847 255.582 -403.892 187.897 -437.911 -368.067 GPRESSURE: 345160 -41.9235 142.165 74.1715 134.359 194.859 -360.989 250.529 -371.08 -328.093 PRESSAVG: 345160 66.2677 12.184 133.639 -24.6778 -87.3271 -45.1535 115.677 -102.743 33.2065 GPRESSAVG: 345160 66.4675 7.28913 142.611 -21.9268 -87.4405 -46.2807 120.789 -102.213 33.7585 TIMING: 345160 CPU: 1097.03, 0.0031095/step Wall: 1097.03, 0.0031095/step, 0.133743 hours remaining, 240.894531 MB of memory in use. ENERGY: 345160 4003.7945 20722.5405 14691.3841 227.3005 -202901.7999 3051.1453 111.6126 0.0000 52166.4002 -107927.6223 299.8010 -160094.0225 -107565.1685 300.5933 -83.0707 -58.3859 766996.6115 4.0490 4.2618 PRESSURE: 345200 -7.66195 -62.482 -101.804 -90.6741 -24.45 71.5346 -51.1959 83.8522 128.361 GPRESSURE: 345200 47.9427 -76.775 -142.175 -121.84 -1.15478 62.8044 -33.0016 -10.747 118.655 PRESSAVG: 345200 -48.3487 14.0146 13.9271 -16.2231 -128.797 -226.672 48.8587 -236.842 10.3685 GPRESSAVG: 345200 -56.3363 12.8019 18.6456 -13.8936 -122.045 -231.396 37.4955 -235.908 13.7898 TIMING: 345200 CPU: 1097.15, 0.00310729/step Wall: 1097.15, 0.00310729/step, 0.133613 hours remaining, 240.894531 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: 345200 3912.2572 20712.9489 14622.7905 229.9008 -202940.0091 2986.3137 110.4612 0.0000 52432.5416 -107932.7952 301.3305 -160365.3368 -107564.8177 300.3843 32.0830 55.1477 766414.6486 -55.5925 -54.8638 PRESSURE: 345240 163.25 274.723 37.7636 242.568 -198.285 -224.333 71.6267 -271.907 -215.026 GPRESSURE: 345240 207.753 195.809 84.8625 203.858 -206.303 -203.886 42.1028 -427.113 -163.286 PRESSAVG: 345240 66.976 54.0522 49.961 27.9172 49.4797 -103.241 95.4555 -125.787 -59.5016 GPRESSAVG: 345240 65.952 69.9379 47.3467 10.9449 43.5022 -101.423 102.517 -126.93 -52.7696 TIMING: 345240 CPU: 1097.28, 0.00312371/step Wall: 1097.28, 0.00312371/step, 0.134285 hours remaining, 240.894531 MB of memory in use. ENERGY: 345240 4009.0520 20662.4194 14644.2900 267.8137 -203108.0005 3034.9760 106.8249 0.0000 52490.5500 -107892.0746 301.6639 -160382.6246 -107526.5322 300.7649 -83.3539 -53.9452 765971.0584 18.9847 18.8949 PRESSURE: 345280 -25.0445 230.916 -97.58 190.74 -242.515 51.5291 -53.482 -6.83655 -90.0499 GPRESSURE: 345280 48.3023 308.85 -74.5777 99.1741 -175.205 123.011 5.73329 4.07661 -138.272 PRESSAVG: 345280 93.6254 30.8939 -39.8873 -2.1786 -232.243 -9.93088 -3.58058 -66.1056 2.56167 GPRESSAVG: 345280 98.2142 19.3035 -45.9224 6.67793 -231.889 -7.14639 5.36052 -62.2832 -2.90725 TIMING: 345280 CPU: 1097.4, 0.003121/step Wall: 1097.4, 0.003121/step, 0.134134 hours remaining, 240.894531 MB of memory in use. ENERGY: 345280 3942.8328 20720.2095 14701.5052 254.2551 -202897.9063 2966.4555 120.2610 0.0000 52335.6829 -107856.7044 300.7739 -160192.3873 -107498.7444 300.4539 -119.2031 -88.3914 767936.4263 -45.3520 -45.5272 PRESSURE: 345320 25.1122 50.9132 30.4108 26.2224 -354.906 19.7506 93.4245 26.4544 -224.212 GPRESSURE: 345320 32.9601 92.676 46.0983 -12.5686 -284.549 -38.3484 143.62 78.1706 -224.772 PRESSAVG: 345320 152.33 80.1473 47.3101 41.188 -50.1347 -32.4092 104.229 -54.7446 55.2215 GPRESSAVG: 345320 151.323 91.0385 47.5232 36.1326 -42.7987 -46.8937 100.46 -46.8886 48.7442 TIMING: 345320 CPU: 1097.53, 0.00312585/step Wall: 1097.53, 0.00312585/step, 0.134307 hours remaining, 240.894531 MB of memory in use. ENERGY: 345320 3975.6979 20586.9253 14691.6728 259.3691 -202962.8410 3192.2888 105.8458 0.0000 52429.3505 -107721.6908 301.3122 -160151.0413 -107348.8699 301.5139 -184.6685 -158.7872 767766.5295 52.4723 52.4228 PRESSURE: 345360 -309.465 -229.634 80.8427 -243.108 -527.091 -6.48797 86.7938 14.7608 76.814 GPRESSURE: 345360 -284.278 -153.405 20.6219 -213.289 -512.272 -22.0704 -4.31134 -189.567 109.503 PRESSAVG: 345360 102.371 -45.8749 -40.6246 -70.6034 -10.28 -5.13942 -6.2548 4.47107 -59.4358 GPRESSAVG: 345360 98.3486 -49.2609 -55.5116 -66.38 -11.6269 9.72251 -4.83906 -11.851 -54.8813 TIMING: 345360 CPU: 1097.65, 0.00310649/step Wall: 1097.65, 0.00310649/step, 0.133441 hours remaining, 240.894531 MB of memory in use. ENERGY: 345360 3898.2316 20555.1176 14640.9399 235.2202 -202494.9369 2693.6956 105.6230 0.0000 52617.5558 -107748.5532 302.3938 -160366.1090 -107375.4664 301.2824 -253.2472 -229.0156 768158.5685 10.8852 10.6135 PRESSURE: 345400 -76.3764 173.971 -79.3428 193.964 -121.236 12.9525 -145.746 52.8498 368.368 GPRESSURE: 345400 -29.9031 83.398 -208.163 165.287 -91.3059 3.03933 -82.2084 80.4217 359.635 PRESSAVG: 345400 50.0038 60.8642 76.0698 67.8756 -16.4052 -42.9828 41.3738 -1.07637 60.4889 GPRESSAVG: 345400 51.8387 61.6551 88.3871 63.1765 -17.9783 -49.9827 44.3048 11.2695 59.1333 TIMING: 345400 CPU: 1097.78, 0.00310947/step Wall: 1097.78, 0.00310947/step, 0.133535 hours remaining, 240.894531 MB of memory in use. ENERGY: 345400 4021.0357 20550.8006 14733.4138 253.0432 -202789.3164 3216.5568 115.0151 0.0000 52083.1294 -107816.3219 299.3225 -159899.4513 -107443.2686 300.3622 56.9185 79.4753 766601.3403 31.3625 30.9979 PRESSURE: 345440 -134.648 -103.998 147.652 -32.9388 -116.512 154.596 77.2666 180.314 -95.231 GPRESSURE: 345440 -130.257 -5.72247 176.167 47.3008 -21.8606 153.958 -106.427 173.159 -109.974 PRESSAVG: 345440 57.9919 28.3993 -26.0506 75.9021 75.2448 67.2152 -107.424 102.311 -23.8656 GPRESSAVG: 345440 54.6025 23.5246 -14.462 85.4256 69.7091 74.6002 -114.384 90.358 -15.3926 TIMING: 345440 CPU: 1097.9, 0.00311789/step Wall: 1097.9, 0.00311789/step, 0.133861 hours remaining, 240.894531 MB of memory in use. ENERGY: 345440 4022.4108 20554.1961 14719.9423 249.9757 -202544.4731 2868.2573 117.3491 0.0000 52267.5119 -107744.8299 300.3821 -160012.3418 -107367.7961 300.4781 -115.4637 -87.3640 766285.2770 36.4570 36.3063 PRESSURE: 345480 -206.688 -69.3272 -64.9882 -30.3542 80.808 110.883 -92.1121 38.8335 -78.4048 GPRESSURE: 345480 -224.097 -39.68 64.5554 -12.5045 157.587 51.4091 -203.084 -24.3563 -38.5696 PRESSAVG: 345480 75.8353 -65.6768 52.1599 -2.3928 -43.4272 72.25 -1.57898 46.3736 27.1275 GPRESSAVG: 345480 77.3155 -61.9188 41.8783 -10.3122 -33.308 70.9184 4.89471 51.228 15.1503 TIMING: 345480 CPU: 1098.03, 0.00312568/step Wall: 1098.03, 0.00312568/step, 0.134161 hours remaining, 240.894531 MB of memory in use. ENERGY: 345480 3931.1269 20680.1808 14620.0047 243.9540 -202663.1793 2964.0721 110.6627 0.0000 52361.9072 -107751.2709 300.9246 -160113.1781 -107384.8041 301.0222 -68.0950 -35.0263 766222.4260 19.8452 19.7193 PRESSURE: 345520 189.343 28.4126 152.037 2.13561 353.05 208.695 185.923 96.472 425.192 GPRESSURE: 345520 265.222 51.0572 126.473 9.11297 288.544 280.219 122.107 2.93405 472.067 PRESSAVG: 345520 -21.5138 -8.97598 -12.673 -8.4218 -43.7086 72.1718 3.27146 -28.8663 6.30719 GPRESSAVG: 345520 -21.2272 -15.2453 -5.33503 -12.257 -50.1516 68.4481 -2.62911 -23.555 12.0419 TIMING: 345520 CPU: 1098.15, 0.00311755/step Wall: 1098.15, 0.00311755/step, 0.133777 hours remaining, 240.894531 MB of memory in use. ENERGY: 345520 3951.6367 20639.7678 14714.4375 253.1174 -203066.5419 3340.3618 113.0799 0.0000 52298.5534 -107755.5874 300.5605 -160054.1408 -107399.6528 300.5950 322.5284 341.9446 765573.8402 -19.6384 -19.7790 PRESSURE: 345560 124.38 19.9832 207.868 -8.15173 148.479 -59.3642 230.715 -83.3429 -158.668 GPRESSURE: 345560 183.104 -10.7309 293.62 115.31 210.145 -70.8849 211.091 29.6744 -191.563 PRESSAVG: 345560 -19.1276 98.7647 94.5651 62.3295 62.4254 59.0094 127.977 -7.99472 57.4024 GPRESSAVG: 345560 -18.7542 103.568 93.0432 72.5482 66.6047 63.7739 129.013 -2.88998 52.9173 TIMING: 345560 CPU: 1098.28, 0.0030967/step Wall: 1098.28, 0.0030967/step, 0.132848 hours remaining, 240.894531 MB of memory in use. ENERGY: 345560 3953.5339 20584.1105 14695.0452 251.0960 -203176.7997 3458.2299 111.3729 0.0000 52399.3183 -107724.0929 301.1396 -160123.4112 -107361.0301 301.2706 38.0635 67.2288 765648.6592 33.5667 33.5893 PRESSURE: 345600 215.1 -40.9218 88.4676 -20.9282 -18.0478 39.6154 67.3925 36.1013 -0.908454 GPRESSURE: 345600 232.232 2.74676 7.5043 -73.2376 -10.7907 -8.09601 0.557826 64.2159 46.7129 PRESSAVG: 345600 43.489 42.9785 -34.1968 44.9943 35.8833 116.027 -29.0689 94.612 -39.1132 GPRESSAVG: 345600 52.2436 38.3382 -36.7203 45.7042 21.8676 110.768 -23.8395 88.7661 -33.9619 TIMING: 345600 CPU: 1098.4, 0.00311515/step Wall: 1098.4, 0.00311515/step, 0.133605 hours remaining, 240.894531 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: 345600 4027.7070 20499.4518 14748.8222 252.1211 -203115.3270 3299.9601 108.5774 0.0000 52352.8959 -107825.7915 300.8728 -160178.6874 -107469.4516 300.9467 65.3811 89.3847 765585.5941 13.4197 13.3831 PRESSURE: 345640 -0.574292 4.8297 -173.44 -12.7143 7.18052 4.36703 -211.837 7.09816 -112.977 GPRESSURE: 345640 62.209 44.0645 -200.642 -117.224 66.2411 36.2452 -119.348 -93.8658 -136.969 PRESSAVG: 345640 53.1567 19.0278 26.1265 19.6999 26.5351 63.145 0.614507 76.7353 4.3893 GPRESSAVG: 345640 45.7704 28.9104 25.7661 9.50316 37.9604 68.1955 1.42148 77.0503 1.43751 TIMING: 345640 CPU: 1098.52, 0.00310871/step Wall: 1098.52, 0.00310871/step, 0.133294 hours remaining, 240.894531 MB of memory in use. ENERGY: 345640 4015.2543 20507.4607 14705.2192 231.7209 -202584.6363 2824.1726 115.8128 0.0000 52383.8259 -107801.1699 301.0506 -160184.9958 -107445.6096 300.5628 -35.4570 -2.8395 765883.4639 28.0270 28.3894 PRESSURE: 345680 102.608 27.7363 51.3225 -18.0268 -123.047 278.367 22.1354 228.795 19.4977 GPRESSURE: 345680 117.798 66.205 53.0568 -85.4487 -124.829 351.94 -47.9131 125.36 63.7172 PRESSAVG: 345680 -11.1572 83.1301 15.7752 58.1327 54.8968 51.4174 -24.6598 35.0673 -34.0415 GPRESSAVG: 345680 -7.37512 78.0449 15.8391 63.8815 49.2973 53.8985 -37.3219 30.0677 -32.8035 TIMING: 345680 CPU: 1098.65, 0.00313995/step Wall: 1098.65, 0.00313995/step, 0.134599 hours remaining, 240.894531 MB of memory in use. ENERGY: 345680 4027.0654 20627.2829 14663.2612 242.7067 -202724.8605 2983.2958 113.4100 0.0000 52352.7752 -107715.0633 300.8721 -160067.8384 -107353.1352 300.8472 -0.3137 18.8954 765280.7128 3.2327 3.0396 PRESSURE: 345720 -82.6674 8.5558 -122.519 -26.6716 -261.793 56.875 -156.78 5.19359 235.803 GPRESSURE: 345720 -81.615 13.079 -77.1485 61.5709 -102.671 83.2267 -277.542 126.867 154.731 PRESSAVG: 345720 183.976 -49.3351 -25.959 -94.5915 -104.658 146.017 -64.256 84.9735 48.2796 GPRESSAVG: 345720 173.866 -50.6929 -32.6329 -94.1898 -90.1974 141.252 -63.6968 89.822 44.0106 TIMING: 345720 CPU: 1098.77, 0.00310569/step Wall: 1098.77, 0.00310569/step, 0.133096 hours remaining, 240.894531 MB of memory in use. ENERGY: 345720 3984.7874 20587.0851 14704.5724 216.4422 -202690.3999 2857.6351 115.9726 0.0000 52489.0832 -107734.8221 301.6555 -160223.9053 -107355.2408 301.0429 -36.2191 -9.8515 766155.4205 42.5327 42.5597 PRESSURE: 345760 -189.689 -39.5531 162.786 -81.7585 173.951 -220 140.757 -238.38 13.4105 GPRESSURE: 345760 -85.4113 -75.4186 78.7908 -73.7646 119.216 -239.882 232.402 -249.666 34.0243 PRESSAVG: 345760 29.2545 40.7273 5.23719 -0.90836 -112.07 -53.9614 -23.947 -81.2147 0.0637773 GPRESSAVG: 345760 36.7851 34.961 2.48129 7.57828 -120.069 -63.4976 -8.92749 -76.2819 1.68617 TIMING: 345760 CPU: 1098.9, 0.00311186/step Wall: 1098.9, 0.00311186/step, 0.133326 hours remaining, 240.894531 MB of memory in use. ENERGY: 345760 4064.5163 20576.8891 14680.5729 233.0869 -202910.3532 2974.1226 112.7868 0.0000 52456.5037 -107811.8749 301.4682 -160268.3786 -107455.5418 300.8745 -0.7760 22.6095 766114.3710 -27.5839 -27.1992 PRESSURE: 345800 154.766 -168.097 7.18346 -208.19 -24.3434 -32.2658 36.7395 -59.8482 -201.378 GPRESSURE: 345800 155.188 -155.977 39.8762 -177.937 72.609 -71.5896 14.6074 -110.589 -209.222 PRESSAVG: 345800 110.469 -19.8133 -61.305 -64.4368 -47.6357 -21.0318 -64.4141 -51.3535 60.7078 GPRESSAVG: 345800 107.394 -20.6356 -49.0705 -72.7161 -46.6107 -6.50128 -79.4467 -64.8675 63.19 TIMING: 345800 CPU: 1099.02, 0.00310811/step Wall: 1099.02, 0.00310812/step, 0.133131 hours remaining, 240.894531 MB of memory in use. ENERGY: 345800 4044.2492 20622.7872 14700.4344 239.1875 -203426.3131 3394.2330 114.6957 0.0000 52564.9869 -107745.7392 302.0917 -160310.7261 -107372.7573 301.2565 -23.6516 6.1917 764908.9874 41.1805 41.3246 PRESSURE: 345840 -96.4694 53.9209 -47.6257 -2.45544 42.3332 246.961 -36.466 265.277 28.0594 GPRESSURE: 345840 -61.3554 103.659 -37.3768 -44.0861 33.7318 181.886 9.9719 368.622 53.1971 PRESSAVG: 345840 42.3184 49.6324 -16.9353 1.62599 -48.5684 -42.726 6.34558 -52.4239 -36.6603 GPRESSAVG: 345840 42.6267 57.874 -22.1347 4.58623 -47.7516 -46.3957 20.4007 -43.8245 -38.1045 TIMING: 345840 CPU: 1099.15, 0.00308811/step Wall: 1099.15, 0.00308811/step, 0.13224 hours remaining, 240.976562 MB of memory in use. ENERGY: 345840 4022.7371 20669.5315 14690.4726 259.0851 -202643.7022 2898.3380 117.2747 0.0000 52217.9146 -107768.3486 300.0971 -159986.2631 -107408.2504 301.2469 -8.6923 8.5245 765975.3147 -14.3034 -14.4098 PRESSURE: 345880 378.042 -146.922 56.9391 -171.825 -86.8257 21.8205 78.5305 44.3513 5.64916 GPRESSURE: 345880 376.514 -53.3141 45.8762 -102.312 20.002 49.3134 45.9813 71.1161 -3.27837 PRESSAVG: 345880 52.5883 -36.0843 -95.1172 -78.3695 65.1589 27.8939 -80.6598 56.5377 8.80693 GPRESSAVG: 345880 54.6535 -34.3163 -89.3899 -76.2553 62.3502 28.4898 -93.7231 56.4482 10.3262 TIMING: 345880 CPU: 1099.27, 0.00309415/step Wall: 1099.27, 0.00309415/step, 0.132464 hours remaining, 240.976562 MB of memory in use. ENERGY: 345880 3989.3326 20625.2745 14660.5648 242.4374 -203004.3003 3189.1480 114.9059 0.0000 52322.4270 -107860.2100 300.6977 -160182.6370 -107490.1156 300.8793 98.9551 131.0791 765434.5510 42.1847 42.4433 PRESSURE: 345920 -12.7379 -25.1789 136.367 -22.709 -179.795 177.578 146.088 209.804 326.215 GPRESSURE: 345920 -27.7482 -48.5017 164.812 -57.3749 -94.2063 290.558 103.57 95.4174 321.55 PRESSAVG: 345920 100.688 -41.4718 15.6664 -57.67 -40.5666 18.0626 37.8715 45.7202 -19.3303 GPRESSAVG: 345920 96.8952 -51.8904 8.17624 -63.005 -38.2543 13.7249 37.0141 53.128 -17.9445 TIMING: 345920 CPU: 1099.4, 0.00312067/step Wall: 1099.4, 0.00312067/step, 0.133565 hours remaining, 240.976562 MB of memory in use. ENERGY: 345920 4091.3062 20759.8194 14630.4336 238.9514 -202775.6544 2827.8893 119.0271 0.0000 52216.2663 -107891.9610 300.0876 -160108.2273 -107522.6212 300.7128 44.5605 66.5317 765832.9174 13.5972 13.5654 PRESSURE: 345960 -76.5594 -226.441 131.626 -214.481 143.081 -50.7744 115.094 -89.8451 -167.336 GPRESSURE: 345960 13.9679 -147.274 106.964 -62.7316 121.078 -154.648 169.147 -88.0538 -156.811 PRESSAVG: 345960 -77.3647 -3.91666 40.3643 -0.601196 89.4515 -83.5237 37.8171 -70.3248 -18.6245 GPRESSAVG: 345960 -79.6084 5.69387 44.9749 3.48322 88.4652 -80.0399 47.822 -77.5665 -15.6673 TIMING: 345960 CPU: 1099.52, 0.00312237/step Wall: 1099.52, 0.00312237/step, 0.133603 hours remaining, 240.976562 MB of memory in use. ENERGY: 345960 4060.9156 20712.4451 14665.3156 230.3318 -202775.4281 2974.5341 116.4793 0.0000 52023.7467 -107991.6598 298.9812 -160015.4065 -107628.0740 300.3356 -33.6048 -7.2551 766132.9441 -2.1792 -2.2702 PRESSURE: 346000 -330.257 -83.6438 50.9286 -57.0642 -410.113 -151.21 82.0559 -252.397 -532.704 GPRESSURE: 346000 -245.147 -158.961 -18.1125 -2.66283 -378.314 -58.0049 123.155 -142.804 -573.076 PRESSAVG: 346000 -24.275 -57.8784 73.2879 -32.0902 38.6473 -30.5631 68.2137 -111.315 52.9992 GPRESSAVG: 346000 -22.0315 -61.1197 64.2615 -42.5218 37.7331 -36.4346 68.5394 -103.088 50.1879 TIMING: 346000 CPU: 1099.65, 0.00317729/step Wall: 1099.65, 0.00317729/step, 0.135917 hours remaining, 240.976562 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: 346000 4020.1323 20762.6302 14645.6628 243.5954 -202584.5878 2606.4513 111.8016 0.0000 52141.6688 -108052.6454 299.6589 -160194.3142 -107689.2462 299.8052 -424.3580 -398.8457 766822.7906 22.4572 21.9632 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 -173.858 23.1878 -217.861 10.7754 -213.893 219.976 -162.943 106.674 -586.923 GPRESSURE: 346040 -167.51 83.4246 -129.702 25.9572 -144.63 225.473 -193.756 17.2036 -603.61 PRESSAVG: 346040 -107.811 18.4312 -98.9201 15.3752 60.6251 -44.373 -46.6956 -170.02 32.9359 GPRESSAVG: 346040 -104.356 23.7719 -92.9047 30.9068 59.2538 -46.7287 -54.8813 -176.635 30.4166 TIMING: 346040 CPU: 1099.89, 0.00607724/step Wall: 1099.89, 0.00607724/step, 0.259903 hours remaining, 240.976562 MB of memory in use. ENERGY: 346040 3995.1843 20639.7865 14707.6527 242.3683 -202834.5587 2801.7330 110.2452 0.0000 52184.0455 -108153.5433 299.9024 -160337.5888 -107786.3024 299.6531 -324.8911 -305.2499 767203.5210 -4.7498 -4.8953 PRESSURE: 346080 -397.519 11.8537 -175.661 -43.3974 -515.403 24.9907 -117.469 -48.2902 -220.335 GPRESSURE: 346080 -420.922 46.0111 -189.32 -121.495 -396.944 136.553 -6.19364 -119.252 -245.266 PRESSAVG: 346080 6.13139 -21.418 -43.6761 -54.3301 28.2698 -52.405 15.1604 -137.486 -4.70763 GPRESSAVG: 346080 3.45635 -27.198 -46.6134 -64.5486 28.8961 -40.1635 26.9995 -141.19 -3.04926 TIMING: 346080 CPU: 1100.01, 0.00309985/step Wall: 1100.01, 0.00309985/step, 0.132536 hours remaining, 240.976562 MB of memory in use. ENERGY: 346080 4065.4339 20486.5523 14674.1834 241.6059 -202853.1600 2900.6267 114.7401 0.0000 52232.3566 -108137.6611 300.1801 -160370.0177 -107759.6986 300.1774 -377.7522 -354.3773 767009.3028 9.8979 9.7677 PRESSURE: 346120 11.2836 38.7202 81.8148 -36.06 88.6302 -154.103 117.984 -98.5111 142.176 GPRESSURE: 346120 66.6586 34.4937 -16.0957 -58.8544 66.2098 -123.529 107.834 -116.244 199.648 PRESSAVG: 346120 -58.5502 47.0933 -64.9757 -27.72 24.0038 -12.9217 -7.72008 -20.1591 6.41306 GPRESSAVG: 346120 -56.6701 53.1298 -58.5668 -31.3082 22.4881 -13.6158 -25.5892 -19.5802 6.57545 TIMING: 346120 CPU: 1100.14, 0.00311548/step Wall: 1100.14, 0.00311548/step, 0.13317 hours remaining, 240.976562 MB of memory in use. ENERGY: 346120 4044.9027 20480.9983 14685.8934 231.7796 -202911.1658 3045.5931 117.8150 0.0000 52133.6033 -108170.5804 299.6125 -160304.1836 -107807.5271 299.8955 80.6965 110.8387 766295.6425 -9.3778 -9.2022 PRESSURE: 346160 -54.9755 -64.8236 50.4131 -98.5297 152.055 -336.117 28.3641 -225.135 426.494 GPRESSURE: 346160 65.5165 -114.215 110.909 -51.1574 180.244 -414.13 -5.11155 -152.894 363.178 PRESSAVG: 346160 -69.8703 71.5339 -75.497 16.9824 84.6546 -118.229 -79.1009 -20.3348 33.9842 GPRESSAVG: 346160 -72.3347 72.5429 -84.8673 34.0198 83.0356 -122.356 -70.8357 -15.5369 37.5532 TIMING: 346160 CPU: 1100.26, 0.00311702/step Wall: 1100.26, 0.00311702/step, 0.133201 hours remaining, 240.976562 MB of memory in use. ENERGY: 346160 3933.0733 20553.0658 14666.0605 241.1948 -202877.8649 2785.0422 115.5029 0.0000 52490.6614 -108093.2642 301.6646 -160583.9256 -107714.4100 300.3208 174.5245 202.9794 765322.3097 16.2562 16.0847 PRESSURE: 346200 87.1689 77.069 -42.0561 77.342 92.3376 -56.1898 -56.343 45.2932 -117.518 GPRESSURE: 346200 122.878 110.459 57.2203 64.9566 164.378 -77.339 1.94203 40.0696 -147.498 PRESSAVG: 346200 45.1194 23.2935 55.6725 6.73834 -22.8311 -106.164 39.6847 13.0446 -54.1756 GPRESSAVG: 346200 50.0462 15.9589 59.9273 -4.69384 -17.82 -112.026 37.264 15.7902 -63.595 TIMING: 346200 CPU: 1100.39, 0.00311779/step Wall: 1100.39, 0.00311779/step, 0.133199 hours remaining, 240.976562 MB of memory in use. ENERGY: 346200 3933.9247 20606.9387 14683.6073 257.4901 -202690.5831 2729.6220 112.3366 0.0000 52366.7366 -107999.9271 300.9524 -160366.6638 -107629.1685 300.3685 20.6627 46.5862 764396.5941 -10.6291 -10.4563 PRESSURE: 346240 -149.11 -126.633 116.698 -107.393 -662.727 -85.2794 79.7605 3.54042 -88.2886 GPRESSURE: 346240 -167.889 -41.2518 255.87 -89.3843 -564.098 1.53585 100.31 55.1003 -95.601 PRESSAVG: 346240 37.3409 3.82988 -51.0699 15.0606 -43.8613 -58.2183 -77.2072 23.1306 -14.0874 GPRESSAVG: 346240 22.6196 10.2996 -41.1494 9.52971 -40.4588 -47.9124 -78.6158 13.9119 -5.09564 TIMING: 346240 CPU: 1100.51, 0.0031197/step Wall: 1100.51, 0.0031197/step, 0.133246 hours remaining, 240.976562 MB of memory in use. ENERGY: 346240 4020.3575 20511.2967 14655.1669 241.7298 -202812.0941 2887.7448 119.3301 0.0000 52274.4229 -108102.0454 300.4218 -160376.4683 -107731.3215 300.7446 -300.0418 -275.8626 765377.2719 -6.8692 -7.6449 PRESSURE: 346280 -293.613 -177.124 198.036 -159.849 -171.545 -273.253 186.499 -186.668 -405.47 GPRESSURE: 346280 -256.609 -188.047 194.923 -190.433 -97.9813 -230.855 160.379 -184.65 -423.922 PRESSAVG: 346280 153.058 -88.3775 81.4519 -65.3085 7.833 -65.9994 57.6615 31.3076 -28.5855 GPRESSAVG: 346280 162.096 -94.737 74.4735 -57.5542 2.75376 -69.6595 67.6459 37.3704 -31.7789 TIMING: 346280 CPU: 1100.64, 0.0030791/step Wall: 1100.64, 0.0030791/step, 0.131477 hours remaining, 240.976562 MB of memory in use. ENERGY: 346280 3921.3740 20581.1529 14647.8502 257.7344 -202767.0477 2803.5459 116.9714 0.0000 52401.2640 -108037.1549 301.1508 -160438.4189 -107660.0719 300.4264 -290.2094 -259.5040 764254.0504 44.1018 44.3571 PRESSURE: 346320 -128.959 -95.9677 -158.799 -99.605 -501.073 26.4344 -174.538 70.369 -304.48 GPRESSURE: 346320 -143.864 -98.4028 -144.458 -98.2554 -425.671 -7.37463 -153.593 96.3344 -288.043 PRESSAVG: 346320 121.416 -32.4433 5.07354 -24.6952 33.6132 -157.647 -12.072 -85.1613 5.11078 GPRESSAVG: 346320 118.305 -32.4335 10.9251 -25.3541 35.7079 -160.907 -12.2568 -78.2019 3.86501 TIMING: 346320 CPU: 1100.76, 0.0030848/step Wall: 1100.76, 0.00308479/step, 0.131686 hours remaining, 240.976562 MB of memory in use. ENERGY: 346320 3982.8508 20542.7680 14657.5500 239.2252 -202654.4766 2724.8392 114.0462 0.0000 52293.3708 -108099.8264 300.5307 -160393.1971 -107735.8591 300.4715 -311.5041 -285.8592 765128.7172 53.3801 52.6259 PRESSURE: 346360 -108.833 86.8223 229.475 85.8524 -36.7665 -238.377 175.236 -264.554 -96.0206 GPRESSURE: 346360 -51.4414 67.5835 303.03 25.7231 -65.06 -309.264 144.739 -131.787 -52.828 PRESSAVG: 346360 131.148 -12.374 72.4084 -17.5019 -134.459 -41.3392 41.2361 -37.0523 68.1972 GPRESSAVG: 346360 139.391 -7.02525 77.6465 -18.6739 -144.117 -40.9903 28.3574 -48.3746 69.7209 TIMING: 346360 CPU: 1100.88, 0.00306945/step Wall: 1100.88, 0.00306945/step, 0.130997 hours remaining, 240.976562 MB of memory in use. ENERGY: 346360 3987.3163 20461.5398 14709.4385 247.3376 -202822.8396 2907.6708 121.0029 0.0000 52186.9809 -108201.5527 299.9193 -160388.5336 -107836.6538 299.7929 -80.5400 -56.4431 764203.5015 21.6288 21.6651 PRESSURE: 346400 -13.6881 -124.537 -58.2828 -161.082 261.12 56.562 -96.7953 -69.8333 5.52766 GPRESSURE: 346400 75.5297 -133.234 -65.8624 -103.392 296.76 39.5797 -81.6863 -84.195 -34.4623 PRESSAVG: 346400 22.663 59.4345 101.236 42.2379 -52.367 35.5001 47.2081 -44.7077 -22.2997 GPRESSAVG: 346400 17.7343 48.4408 87.629 50.2928 -50.558 40.9597 54.7721 -45.4201 -18.8126 TIMING: 346400 CPU: 1101.01, 0.00313465/step Wall: 1101.01, 0.00313466/step, 0.133746 hours remaining, 240.976562 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: 346400 4000.1922 20356.4297 14646.9737 241.7972 -202888.4658 2852.6376 114.6777 0.0000 52467.6242 -108208.1334 301.5322 -160675.7577 -107838.9616 300.0444 84.3199 112.6092 765014.3373 -17.3345 -17.2121 PRESSURE: 346440 412.57 -116.892 -15.4496 -162.743 677.064 315.215 -22.9471 206.467 -37.758 GPRESSURE: 346440 446.179 -138.439 42.1401 -46.3661 681.54 236.19 141.842 318.057 -12.1013 PRESSAVG: 346440 -74.3134 -3.30171 100.783 -47.4677 77.5162 202.205 85.1117 82.4772 30.6779 GPRESSAVG: 346440 -78.2988 -4.30435 106.433 -52.8178 86.2348 201.038 83.9624 93.7445 25.0994 TIMING: 346440 CPU: 1101.13, 0.00307797/step Wall: 1101.13, 0.00307796/step, 0.131292 hours remaining, 240.976562 MB of memory in use. ENERGY: 346440 3906.6460 20653.7672 14704.9088 243.2763 -203261.9849 3255.9822 110.3993 0.0000 52143.6608 -108243.3443 299.6703 -160387.0051 -107878.1679 299.8620 350.6254 371.8725 764527.2398 11.2936 11.0118 PRESSURE: 346480 -11.0688 -76.7527 192.787 -112.382 121.364 -15.1501 171.829 -153.826 406.826 GPRESSURE: 346480 34.662 -73.3528 142.897 -79.6288 141.232 8.7291 75.8204 -142.216 422.215 PRESSAVG: 346480 -50.9267 23.9448 14.7441 -16.9639 -24.3224 136.741 0.621833 4.91235 -19.7136 GPRESSAVG: 346480 -49.6113 22.4377 26.6796 -14.9928 -26.105 135.12 -6.5179 -4.89102 -18.9158 TIMING: 346480 CPU: 1101.25, 0.00307963/step Wall: 1101.25, 0.00307964/step, 0.131329 hours remaining, 240.976562 MB of memory in use. ENERGY: 346480 3894.7930 20570.1849 14727.6774 266.8494 -202754.1597 2840.9795 118.1665 0.0000 52125.4288 -108210.0803 299.5656 -160335.5090 -107852.6652 299.8170 172.3738 199.3698 766479.6157 -31.6542 -31.5440 PRESSURE: 346520 -18.2191 115.472 -21.8922 73.8378 -179.526 133.763 -88.2223 65.0866 37.8769 GPRESSURE: 346520 4.09443 137.308 31.4818 101.785 -89.2125 150.138 19.6196 -8.39562 9.62615 PRESSAVG: 346520 -89.5965 7.60348 61.5021 -32.7531 17.9266 65.5635 24.8261 -35.0917 -35.8587 GPRESSAVG: 346520 -86.4097 16.44 37.6544 -42.2875 11.6336 70.6476 29.9879 -39.1699 -34.4354 TIMING: 346520 CPU: 1101.38, 0.00309632/step Wall: 1101.38, 0.00309632/step, 0.132006 hours remaining, 240.976562 MB of memory in use. ENERGY: 346520 3960.6472 20369.3447 14688.8996 247.1441 -202724.2760 2857.8628 112.3529 0.0000 52220.0424 -108267.9824 300.1093 -160488.0248 -107900.1589 298.7807 -53.2893 -25.1640 767020.1452 -35.8429 -36.4038 PRESSURE: 346560 269.042 -56.5211 305.81 -86.0933 130.406 41.9559 221.952 90.3487 -11.3779 GPRESSURE: 346560 275.989 -54.8502 235.876 -46.4012 158.735 57.8569 276.04 49.3896 45.3636 PRESSAVG: 346560 6.95987 -0.193221 188.669 -29.2161 142.324 -20.5702 105.284 -34.1526 -1.32458 GPRESSAVG: 346560 6.40211 3.1177 204.382 -24.3871 144.442 -28.6548 106.348 -38.7731 -1.73132 TIMING: 346560 CPU: 1101.5, 0.00308662/step Wall: 1101.5, 0.00308662/step, 0.131559 hours remaining, 240.976562 MB of memory in use. ENERGY: 346560 3952.3020 20279.0047 14676.7110 240.4094 -203129.8942 3171.1934 115.9360 0.0000 52455.6079 -108238.7298 301.4631 -160694.3377 -107869.8845 299.1398 129.3569 160.0294 765696.5906 49.3199 49.7044 PRESSURE: 346600 -522.87 94.1146 225.586 40.905 -210.902 -96.0115 118.561 13.2726 100.507 GPRESSURE: 346600 -453.721 76.9326 272.459 5.99963 -191.814 -62.1315 79.51 55.227 89.7435 PRESSAVG: 346600 -52.0273 -12.9279 136.955 -55.043 77.2696 -171.377 39.6715 -90.0662 7.05011 GPRESSAVG: 346600 -46.915 -8.81829 132.872 -61.9972 75.2153 -169.546 43.7343 -70.7547 4.99151 TIMING: 346600 CPU: 1101.63, 0.00310482/step Wall: 1101.63, 0.00310482/step, 0.1323 hours remaining, 240.976562 MB of memory in use. ENERGY: 346600 3977.1756 20454.3426 14623.2884 255.6779 -202696.1708 2887.2397 117.4665 0.0000 52214.7883 -108166.1918 300.0791 -160380.9801 -107798.4091 299.9256 -211.0885 -185.2639 765890.9328 10.7641 11.0973 PRESSURE: 346640 -58.242 227.395 -35.5302 212.025 290.63 -44.8521 -148.688 96.4258 -282.621 GPRESSURE: 346640 75.5425 172.149 -36.4108 169.698 270.883 -41.9721 -287.293 123.552 -331.572 PRESSAVG: 346640 -115.532 48.2369 68.3816 6.68582 5.98861 -66.1344 -44.8746 73.6313 36.0818 GPRESSAVG: 346640 -116.558 40.1865 63.2214 12.9546 8.00177 -72.4193 -51.841 69.7837 33.5027 TIMING: 346640 CPU: 1101.75, 0.00309686/step Wall: 1101.75, 0.00309686/step, 0.131926 hours remaining, 240.976562 MB of memory in use. ENERGY: 346640 3978.8345 20540.7182 14606.1990 255.5959 -202633.7988 2866.0416 118.4957 0.0000 52081.7396 -108186.1743 299.3145 -160267.9139 -107822.3727 299.4452 -16.7444 4.9515 765675.4779 -24.4870 -25.0179 PRESSURE: 346680 -56.508 52.459 -108.082 71.1438 -280.116 1.97152 -183.567 52.1987 110.734 GPRESSURE: 346680 -36.8764 105.165 -79.3133 93.6149 -185.948 -0.128348 -86.4155 72.0074 84.2663 PRESSAVG: 346680 31.3958 -13.9485 -73.6738 -3.99364 102.989 102.822 -166.565 203.58 -51.4356 GPRESSAVG: 346680 27.0921 -14.1071 -69.0633 -6.86403 103.227 112.95 -159.907 198.649 -44.1739 TIMING: 346680 CPU: 1101.87, 0.00309487/step Wall: 1101.87, 0.00309487/step, 0.131807 hours remaining, 240.976562 MB of memory in use. ENERGY: 346680 4013.0524 20559.7368 14649.7122 243.6187 -202758.7663 3029.3304 115.7724 0.0000 52002.3582 -108145.1852 298.8583 -160147.5434 -107786.3690 299.6384 -75.2968 -46.1859 765689.0441 27.6497 28.7151 PRESSURE: 346720 -217.31 113.392 218.755 145.525 180.309 211.481 189.285 165.944 58.4471 GPRESSURE: 346720 -179.389 76.1245 132.304 -21.1047 163.307 247.769 335.181 264.149 112.738 PRESSAVG: 346720 16.5542 86.4908 17.6104 109.509 -31.464 44.3553 -38.1108 40.5923 40.7633 GPRESSAVG: 346720 19.3266 89.3355 19.4736 119.602 -34.9308 46.7865 -42.9017 42.7599 39.5071 TIMING: 346720 CPU: 1102, 0.00310229/step Wall: 1102, 0.00310229/step, 0.132089 hours remaining, 240.976562 MB of memory in use. ENERGY: 346720 3954.0938 20571.1455 14639.1607 263.3750 -203160.1255 3234.5264 111.0205 0.0000 52284.1058 -108102.6977 300.4775 -160386.8035 -107741.4782 300.1837 7.1486 32.2186 765821.5735 8.6178 7.9676 PRESSURE: 346760 -289.744 -248.131 111.936 -272.05 10.0223 137.443 56.8965 40.6611 643.316 GPRESSURE: 346760 -290.992 -184.577 41.5094 -287.777 101.747 114.305 -44.8678 68.7394 631.702 PRESSAVG: 346760 -94.4058 -97.0447 66.8414 -83.9129 88.5958 105.915 19.5783 28.3526 15.779 GPRESSAVG: 346760 -101.114 -106.624 67.3423 -91.7931 93.4516 102.755 18.2376 26.8175 18.1573 TIMING: 346760 CPU: 1102.12, 0.00310212/step Wall: 1102.12, 0.00310212/step, 0.132047 hours remaining, 240.976562 MB of memory in use. ENERGY: 346760 3892.1389 20622.7165 14660.0344 233.6836 -202844.5440 2970.6567 107.6676 0.0000 52312.4743 -108045.1720 300.6405 -160357.6463 -107686.8244 300.2773 121.1982 147.4858 765141.5432 3.3230 3.4984 PRESSURE: 346800 16.3627 -17.0254 -72.7295 -73.8947 -68.6354 112.729 -155.063 76.3967 16.2397 GPRESSURE: 346800 37.6437 -59.2999 -68.7109 -68.174 -82.5977 124.044 -119.267 -80.7924 93.825 PRESSAVG: 346800 24.3951 -38.4141 -26.7413 -81.85 145.817 36.3777 -80.1938 -34.3431 11.0382 GPRESSAVG: 346800 36.205 -32.9959 -23.8005 -87.1734 138.636 30.2471 -77.8407 -33.4532 6.745 TIMING: 346800 CPU: 1102.25, 0.00310074/step Wall: 1102.25, 0.00310074/step, 0.131954 hours remaining, 240.976562 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: 346800 4004.2539 20630.0596 14740.1907 227.9321 -202857.1832 2901.1469 105.0216 0.0000 52146.8267 -108101.7516 299.6885 -160248.5783 -107734.3250 300.6511 -12.0110 16.2903 764846.8958 60.4167 60.5285 PRESSURE: 346840 230.053 -129.687 71.3905 -177.567 299.394 -256.23 -0.994813 -195.259 -261.804 GPRESSURE: 346840 222.85 54.1731 62.1013 -195.823 364.327 -223.398 -36.9849 -172.083 -252.643 PRESSAVG: 346840 44.3659 79.8973 158.437 26.5332 -150.773 -28.6448 58.8361 -11.0356 60.5085 GPRESSAVG: 346840 39.8938 81.7869 147.977 25.9004 -146.02 -21.994 64.3277 -12.0549 59.05 TIMING: 346840 CPU: 1102.37, 0.0030955/step Wall: 1102.37, 0.0030955/step, 0.131696 hours remaining, 240.976562 MB of memory in use. ENERGY: 346840 4002.3899 20645.0112 14678.4908 242.7336 -202947.0667 2983.3425 106.6316 0.0000 52202.0314 -108086.4357 300.0058 -160288.4671 -107740.5841 300.4195 89.2145 111.5112 764514.0470 -15.2995 -15.6921 PRESSURE: 346880 -54.3319 75.1389 -36.7312 39.7581 -30.7366 218.637 -42.5316 331.646 -217.392 GPRESSURE: 346880 -70.8817 -15.0165 43.4665 8.68886 -15.9867 190.987 -79.0546 281.765 -131.426 PRESSAVG: 346880 67.4586 18.0507 96.8707 -34.676 68.5162 -90.1286 64.2408 -1.79706 -52.3768 GPRESSAVG: 346880 68.1418 24.6731 103.613 -28.2749 67.5507 -95.9318 62.0038 1.41928 -50.7552 TIMING: 346880 CPU: 1102.49, 0.00307681/step Wall: 1102.49, 0.00307681/step, 0.130867 hours remaining, 240.976562 MB of memory in use. ENERGY: 346880 4014.9769 20699.9557 14641.8280 261.8253 -202978.4436 2915.7985 115.8788 0.0000 52248.3575 -108079.8228 300.2720 -160328.1803 -107714.7614 300.4387 -100.8202 -72.7649 764400.0861 27.8660 28.3124 PRESSURE: 346920 -42.4393 -8.68965 -33.9 -11.5809 0.80039 -39.0115 -13.4878 85.1196 206.624 GPRESSURE: 346920 -75.2872 33.051 -150.267 33.1259 41.8904 -1.19258 14.4806 124.292 269.155 PRESSAVG: 346920 -47.5928 -21.1217 33.1097 -36.7261 -33.4739 -40.568 49.9049 87.1816 14.0821 GPRESSAVG: 346920 -50.2873 -24.7124 32.2414 -33.7462 -31.1739 -34.0413 51.4652 79.6306 15.514 TIMING: 346920 CPU: 1102.62, 0.00311475/step Wall: 1102.62, 0.00311475/step, 0.132446 hours remaining, 240.976562 MB of memory in use. ENERGY: 346920 3911.1329 20768.8546 14607.4076 265.4006 -202966.5944 3053.7898 121.1268 0.0000 52144.2974 -108094.5847 299.6740 -160238.8821 -107723.3299 300.4108 54.9952 78.5862 765346.9891 -22.3282 -21.9824 PRESSURE: 346960 -53.4084 -136.94 -23.8468 -121.588 11.332 -140.169 44.944 -23.8193 170.034 GPRESSURE: 346960 -30.107 -182.193 -21.1165 -205.152 95.1693 -117.12 15.7693 39.032 149.339 PRESSAVG: 346960 -2.4122 -51.8888 -97.9459 -48.7156 61.5676 -142.179 -56.9183 -14.1797 30.424 GPRESSAVG: 346960 2.01818 -61.9409 -102.592 -45.7542 59.9122 -147.601 -60.3072 -8.58969 27.0216 TIMING: 346960 CPU: 1102.74, 0.00309564/step Wall: 1102.74, 0.00309564/step, 0.131599 hours remaining, 240.976562 MB of memory in use. ENERGY: 346960 3980.7485 20547.7899 14707.2869 258.5719 -202793.7641 2935.6849 99.7940 0.0000 52118.2550 -108145.6330 299.5243 -160263.8879 -107789.1687 299.7933 42.6527 71.4672 764198.9591 29.8598 29.6507 PRESSURE: 347000 -192.68 -163.619 98.0048 -117.418 5.61309 70.3892 176.402 108.325 -284.654 GPRESSURE: 347000 -109.9 -172.297 63.7038 -71.7476 -56.0371 20.3288 109.094 218.345 -223.258 PRESSAVG: 347000 66.5731 -32.3814 4.39019 -2.46396 -128.338 11.0222 89.4779 85.2106 18.7219 GPRESSAVG: 347000 70.3602 -26.4982 9.09846 -11.288 -134.268 13.0892 85.8576 82.4836 22.8456 TIMING: 347000 CPU: 1102.87, 0.00316706/step Wall: 1102.87, 0.00316706/step, 0.1346 hours remaining, 240.976562 MB of memory in use. ENERGY: 347000 4036.5151 20547.6459 14724.8613 241.0115 -202870.7988 2876.9691 109.3476 0.0000 52292.9163 -108041.5320 300.5281 -160334.4483 -107675.3236 299.8826 -157.2403 -129.7317 764506.3021 -14.3475 -13.6875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 347000 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: 347040 154.395 105.746 -160.878 143.264 -250.38 -276.878 -76.1557 -292.09 -245.475 GPRESSURE: 347040 229.342 -91.0869 -189.506 114.507 -246.107 -383.417 41.6048 -271.885 -244.328 PRESSAVG: 347040 -25.6039 -122.011 -36.3409 -78.986 -65.8548 -48.0831 34.6023 -39.176 24.128 GPRESSAVG: 347040 -33.6738 -128.826 -41.5613 -71.7841 -59.8172 -58.5367 40.328 -40.3436 23.481 TIMING: 347040 CPU: 1103.04, 0.00435867/step Wall: 1103.04, 0.00435868/step, 0.185195 hours remaining, 240.976562 MB of memory in use. ENERGY: 347040 4028.1589 20521.7475 14721.9904 224.3878 -203033.9171 3187.3538 116.5975 0.0000 52281.9157 -107951.7656 300.4649 -160233.6813 -107582.8635 300.5820 -113.8201 -87.0312 765122.8670 -22.4436 -23.3367 PRESSURE: 347080 -12.4655 56.3006 -158.003 53.2666 130.761 240.071 -99.2739 103.223 42.9603 GPRESSURE: 347080 -6.32163 71.282 -157.865 116.521 281.537 226.401 -12.9565 149.708 -27.5945 PRESSAVG: 347080 9.85127 -39.4482 -114.586 -23.0144 -62.6402 122.005 -27.6456 35.431 -10.618 GPRESSAVG: 347080 10.7928 -26.51 -112.215 -20.4014 -61.0463 128.948 -22.8716 37.3476 -11.8283 TIMING: 347080 CPU: 1103.17, 0.00307727/step Wall: 1103.17, 0.00307727/step, 0.130716 hours remaining, 240.976562 MB of memory in use. ENERGY: 347080 4058.1967 20446.0530 14696.7504 242.3091 -203293.1973 3167.6212 105.1690 0.0000 52600.3053 -107976.7927 302.2947 -160577.0980 -107610.2608 301.2701 53.7520 82.5404 765080.6340 -21.1356 -20.6939 PRESSURE: 347120 32.8999 279.52 -47.5604 263.295 102.928 139.06 -16.9262 82.963 -77.865 GPRESSURE: 347120 45.5779 268.602 -63.9065 190.214 76.7852 32.0664 -206.937 146.954 1.89889 PRESSAVG: 347120 20.8715 50.1384 -82.1278 34.1321 -21.3434 195.406 -30.3849 94.5891 2.14443 GPRESSAVG: 347120 21.3226 50.6212 -81.4769 20.1879 -23.5664 203.593 -41.9594 89.9163 3.16014 TIMING: 347120 CPU: 1103.29, 0.00306239/step Wall: 1103.29, 0.00306239/step, 0.130049 hours remaining, 240.976562 MB of memory in use. ENERGY: 347120 4026.0285 20654.0031 14685.9398 246.9104 -202871.5652 2970.7355 110.4153 0.0000 52167.7444 -108009.7883 299.8087 -160177.5327 -107651.3906 300.1544 19.3209 41.4207 764989.0611 0.5575 0.3055 PRESSURE: 347160 -130.868 24.323 -11.5916 -17.6627 -59.0205 -73.6803 10.7423 -30.9875 456.246 GPRESSURE: 347160 -82.38 -0.427679 -7.5797 46.9423 -38.5389 4.72241 122.519 21.9311 468.754 PRESSAVG: 347160 -71.9683 87.5431 -14.1688 67.466 68.6242 106.504 -4.05463 109.37 28.2662 GPRESSAVG: 347160 -71.8403 65.7955 -11.2415 71.2208 68.7664 102.064 2.81166 120.779 27.9808 TIMING: 347160 CPU: 1103.41, 0.00307676/step Wall: 1103.41, 0.00307676/step, 0.130625 hours remaining, 240.976562 MB of memory in use. ENERGY: 347160 4018.6139 20570.8933 14646.6949 243.4878 -203244.3509 3115.9665 105.5602 0.0000 52438.5590 -108104.5754 301.3651 -160543.1343 -107729.8003 300.0739 88.7858 115.9451 763478.4541 8.3074 8.3023 PRESSURE: 347200 60.8767 -28.342 -50.4187 -89.6815 -66.1872 255.858 -76.7052 320.505 143.597 GPRESSURE: 347200 80.2997 -9.9098 -95.1967 27.8723 -54.4648 139.85 -25.0895 180.87 179.82 PRESSAVG: 347200 -65.1817 18.0344 -14.9096 -41.6354 39.8011 -88.4617 -10.4115 -31.9514 -34.5936 GPRESSAVG: 347200 -69.0895 31.0144 -14.7559 -36.2112 41.1616 -80.8314 -20.9217 -47.5251 -31.9391 TIMING: 347200 CPU: 1103.53, 0.00306569/step Wall: 1103.53, 0.00306569/step, 0.130122 hours remaining, 240.976562 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: 347200 4030.6882 20523.6579 14598.7579 243.7921 -202799.7888 3008.2921 104.6752 0.0000 52161.0677 -108128.8577 299.7704 -160289.9254 -107768.7302 300.0396 46.0956 68.5516 765097.6304 -19.9914 -19.9557 PRESSURE: 347240 -341.784 -106.319 -233.738 -110.264 -30.7208 -283.755 -265.329 -246.787 -143.199 GPRESSURE: 347240 -313.025 -79.1647 -97.2272 -220.178 69.1499 -224.78 -228.69 -202.515 -180.074 PRESSAVG: 347240 -75.8584 47.35 -68.5255 9.98562 63.768 -21.212 -104.269 34.2531 4.9293 GPRESSAVG: 347240 -73.3627 46.8356 -63.5982 1.09661 66.5338 -27.5139 -93.8187 39.9361 -0.558785 TIMING: 347240 CPU: 1103.66, 0.00310121/step Wall: 1103.66, 0.00310121/step, 0.131595 hours remaining, 240.976562 MB of memory in use. ENERGY: 347240 4030.3633 20625.3242 14688.4729 238.3593 -202746.3620 2827.7062 111.8491 0.0000 52050.5224 -108173.7646 299.1351 -160224.2870 -107816.1664 299.8072 -171.9014 -141.3163 764282.8575 -2.3870 -2.4625 PRESSURE: 347280 55.1474 -171.327 317.822 -168.634 -13.6832 23.0683 344.204 60.1653 -45.6799 GPRESSURE: 347280 14.0104 -113.543 256.636 -70.2868 1.13928 64.6227 269.195 -22.0613 45.0764 PRESSAVG: 347280 -2.16458 -62.2194 -6.89551 -61.5418 -36.4897 -67.531 -12.0745 -36.6036 63.0956 GPRESSAVG: 347280 -2.79705 -54.6935 -16.8155 -51.9118 -38.3636 -68.1056 -14.562 -29.9957 65.8101 TIMING: 347280 CPU: 1103.78, 0.0030752/step Wall: 1103.78, 0.0030752/step, 0.130457 hours remaining, 240.976562 MB of memory in use. ENERGY: 347280 4018.3471 20714.0557 14797.2431 250.2757 -202877.4510 2884.4316 110.9343 0.0000 51900.3814 -108201.7821 298.2722 -160102.1635 -107851.6773 299.5301 -1.4052 20.0754 765494.8664 8.1471 8.2165 PRESSURE: 347320 -314.45 73.2803 -281.856 64.5653 113.007 -129.515 -241.123 -48.7306 239.531 GPRESSURE: 347320 -267.445 126.031 -170.141 -8.66444 148.451 -177.292 -149.037 -33.5197 252.293 PRESSAVG: 347320 64.226 -7.77673 69.3568 -7.5033 33.5888 -72.3387 109.907 -2.27682 -16.4149 GPRESSAVG: 347320 57.685 -13.2674 74.272 -22.4823 31.7934 -68.2318 107.561 -6.89751 -8.28995 TIMING: 347320 CPU: 1103.9, 0.00309995/step Wall: 1103.9, 0.00309995/step, 0.131472 hours remaining, 240.976562 MB of memory in use. ENERGY: 347320 3991.3698 20556.8557 14635.4821 243.9789 -202872.0715 2882.2106 115.2223 0.0000 52232.2919 -108214.6602 300.1797 -160446.9521 -107857.9966 299.4339 12.6957 44.4329 765201.6870 27.1333 27.0628 PRESSURE: 347360 -79.6236 -95.7892 92.6294 -112.869 204.42 -260.231 96.2975 -205.259 -171.451 GPRESSURE: 347360 -80.1703 -47.1647 85.9797 -54.4672 225.938 -210.723 93.8075 -119.271 -124.315 PRESSAVG: 347360 12.7599 77.0293 -10.3399 61.1527 146.439 -107.379 23.7504 -36.5012 20.6982 GPRESSAVG: 347360 15.0456 76.3341 -13.0422 66.7355 146.369 -103.128 11.9279 -35.2351 19.2509 TIMING: 347360 CPU: 1104.03, 0.00312486/step Wall: 1104.03, 0.00312486/step, 0.132494 hours remaining, 240.976562 MB of memory in use. ENERGY: 347360 4017.1915 20636.5252 14646.5537 253.4583 -202848.6033 2945.0390 117.4415 0.0000 52125.5358 -108106.8583 299.5662 -160232.3941 -107743.6447 299.7588 -15.5518 7.1510 764537.1725 59.9655 60.2219 PRESSURE: 347400 -144.76 178.113 -95.247 167.563 -150.439 -12.704 -164.603 -26.7842 -556.221 GPRESSURE: 347400 -180.215 12.6606 -58.6695 213.4 -47.6098 -86.2734 -94.0066 42.1566 -532.835 PRESSAVG: 347400 -202.084 -11.318 -4.48294 -17.1873 87.0563 -58.1939 -41.5606 -46.0519 -33.2991 GPRESSAVG: 347400 -200.388 -17.9949 -9.90242 -9.03473 90.2534 -64.3893 -18.5831 -46.4089 -37.9572 TIMING: 347400 CPU: 1104.15, 0.00308497/step Wall: 1104.15, 0.00308497/step, 0.130768 hours remaining, 240.976562 MB of memory in use. ENERGY: 347400 4053.6520 20560.6426 14722.6723 247.8601 -202417.9738 2566.9610 114.7045 0.0000 52091.6592 -108059.8221 299.3715 -160151.4814 -107691.9208 299.3912 -283.8070 -253.5533 765756.2256 -49.4424 -49.3639 PRESSURE: 347440 17.0218 -9.69235 -247.877 -43.2754 -110.193 111.455 -343.917 96.8489 -187.656 GPRESSURE: 347440 51.5739 8.20197 -259.981 -7.59875 -63.1424 101.294 -270.137 75.0415 -213.128 PRESSAVG: 347440 -37.541 75.6969 27.8862 45.3926 21.1618 37.3298 -58.324 19.3943 -45.5231 GPRESSAVG: 347440 -30.932 82.2583 35.2404 49.2601 23.2901 27.9944 -60.7716 23.4976 -53.2362 TIMING: 347440 CPU: 1104.28, 0.00310891/step Wall: 1104.28, 0.00310891/step, 0.131749 hours remaining, 240.976562 MB of memory in use. ENERGY: 347440 4087.5783 20587.9355 14644.4443 260.5260 -202582.2316 2639.9021 121.7511 0.0000 52174.8279 -108065.2664 299.8495 -160240.0943 -107708.2633 298.9698 -93.6088 -74.8990 765205.9295 -20.6341 -20.2927 PRESSURE: 347480 144.828 177.714 130.011 151.098 -103.752 -154.722 69.3478 -150.267 -19.8903 GPRESSURE: 347480 135.037 115.195 145.576 27.583 -67.7132 -299.154 -80.0104 -105.794 38.0598 PRESSAVG: 347480 87.5375 26.5485 123.032 -4.90775 -60.6563 26.2205 45.3011 20.1113 -55.4673 GPRESSAVG: 347480 84.6267 26.5843 125.942 -12.4227 -66.9385 39.5084 28.4261 8.66463 -47.5515 TIMING: 347480 CPU: 1104.4, 0.00312102/step Wall: 1104.4, 0.00312102/step, 0.132227 hours remaining, 240.976562 MB of memory in use. ENERGY: 347480 3957.2117 20487.1694 14703.2046 266.7201 -202839.8949 2827.8737 114.7675 0.0000 52377.4194 -108105.5286 301.0137 -160482.9480 -107731.8180 300.0997 7.0617 35.1278 764533.5778 -9.5287 -9.9544 PRESSURE: 347520 -22.7048 92.8646 96.806 128.396 -20.6808 220.308 112.002 208.91 -170.982 GPRESSURE: 347520 -11.6049 169.88 31.9161 209.059 -27.2275 222.381 155.658 239.175 -102.926 PRESSAVG: 347520 6.96605 -0.0334173 85.4648 11.6948 -57.6597 59.2911 67.313 45.2361 2.43142 GPRESSAVG: 347520 10.969 1.79739 77.8959 10.7174 -61.7867 47.6696 81.8475 57.4845 3.05681 TIMING: 347520 CPU: 1104.53, 0.00309358/step Wall: 1104.53, 0.00309358/step, 0.13103 hours remaining, 240.976562 MB of memory in use. ENERGY: 347520 3983.9456 20460.7181 14601.9793 243.0735 -202441.7406 2828.1928 111.1778 0.0000 52104.3962 -108108.2573 299.4447 -160212.6535 -107752.4478 299.4301 -71.4558 -47.2527 764967.7640 -16.0874 -15.9203 PRESSURE: 347560 224.577 6.52482 -162.645 53.0209 -140.453 -23.9528 -144.65 6.50072 -35.9227 GPRESSURE: 347560 204.152 -78.7504 -225.467 30.6879 -118.366 -14.249 -31.8116 47.9733 50.4762 PRESSAVG: 347560 122.147 -33.9461 -88.964 6.59955 -122.494 89.8078 -67.7587 108.253 21.2642 GPRESSAVG: 347560 121.159 -36.6773 -85.692 6.53292 -119.653 103.405 -75.5212 105.368 20.362 TIMING: 347560 CPU: 1104.65, 0.00308111/step Wall: 1104.65, 0.00308111/step, 0.130468 hours remaining, 240.976562 MB of memory in use. ENERGY: 347560 3980.4394 20589.5151 14609.6415 263.2112 -202898.8663 3108.2380 117.4929 0.0000 52272.3149 -107958.0133 300.4097 -160230.3281 -107597.5487 300.3034 16.0673 45.4206 764388.9002 6.9724 7.2894 PRESSURE: 347600 -73.1598 -72.3143 -151.891 -52.5835 -176.659 -146.953 -116.619 -167.528 -80.0382 GPRESSURE: 347600 -46.1933 109.059 -197.935 -16.2965 -154.65 -119.001 -104.811 -232.461 -71.0115 PRESSAVG: 347600 19.0181 95.5788 -20.7074 131.013 38.9735 -61.719 2.7899 -50.0863 -5.81629 GPRESSAVG: 347600 15.5507 93.388 -12.7258 140.315 40.7103 -62.7621 6.52827 -57.6817 -5.0324 TIMING: 347600 CPU: 1104.77, 0.00309005/step Wall: 1104.77, 0.00309006/step, 0.130812 hours remaining, 240.976562 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: 347600 3907.4836 20548.5853 14660.3289 243.2242 -202991.2308 3143.5891 118.3392 0.0000 52459.5972 -107910.0832 301.4860 -160369.6804 -107549.8506 300.7009 -109.9522 -90.6182 764144.8584 17.3918 17.0762 PRESSURE: 347640 -366.049 297.002 -34.0046 275.025 269.92 -102.065 20.9278 -130.026 -223.126 GPRESSURE: 347640 -310.576 270.057 -69.9676 220.925 271.258 -58.3945 -18.416 -38.5696 -205.948 PRESSAVG: 347640 -35.6712 61.3735 -7.54387 67.7528 10.64 10.7453 29.971 -17.1224 111.059 GPRESSAVG: 347640 -38.9012 68.7614 -12.5977 50.6551 14.9997 4.5625 30.7744 -11.2672 109.534 TIMING: 347640 CPU: 1104.9, 0.0031048/step Wall: 1104.9, 0.0031048/step, 0.131402 hours remaining, 240.976562 MB of memory in use. ENERGY: 347640 4044.9964 20534.5655 14668.5710 238.3790 -202508.0967 2880.8245 112.5725 0.0000 52162.9579 -107865.2299 299.7812 -160028.1879 -107501.0942 300.3967 -106.4182 -81.7553 764388.3109 28.6759 28.5441 PRESSURE: 347680 -384.712 -49.3205 34.5175 -122.16 -44.6591 -36.702 83.3175 -69.7238 -520.497 GPRESSURE: 347680 -314.528 -45.5471 139.213 -92.9944 -37.8883 -45.6313 126.627 -92.6842 -528.867 PRESSAVG: 347680 -73.993 32.7471 -7.56392 -15.9296 97.1194 -13.975 53.64 -48.6923 -43.6941 GPRESSAVG: 347680 -71.4205 26.6324 -10.8721 -9.45651 93.3312 -19.468 56.5884 -42.3654 -42.5239 TIMING: 347680 CPU: 1105.02, 0.00311549/step Wall: 1105.02, 0.00311549/step, 0.13182 hours remaining, 240.976562 MB of memory in use. ENERGY: 347680 4035.6966 20497.6391 14664.0350 239.2947 -202232.1302 2512.9630 114.2567 0.0000 52345.4052 -107822.8399 300.8298 -160168.2451 -107460.5581 300.2395 -316.6227 -293.7612 765917.7385 -6.8559 -6.8711 PRESSURE: 347720 57.2329 -156.171 -86.7542 -237.564 -6.095 -32.051 -47.0614 -120.4 -38.6614 GPRESSURE: 347720 140.643 -162.712 -102.432 -241.376 3.9364 -28.6433 -155.338 -159.402 -70.7691 PRESSAVG: 347720 -93.8505 -66.5207 -0.252728 -150.662 47.7546 40.1236 49.2303 -19.0581 22.2233 GPRESSAVG: 347720 -96.7194 -57.4917 -1.43683 -150.509 48.6845 41.5198 44.9044 -21.1923 22.4143 TIMING: 347720 CPU: 1105.15, 0.00311356/step Wall: 1105.15, 0.00311356/step, 0.131704 hours remaining, 240.976562 MB of memory in use. ENERGY: 347720 3957.3485 20475.7611 14651.1685 246.1932 -202146.4485 2535.2459 109.2864 0.0000 52233.3735 -107938.0714 300.1859 -160171.4449 -107565.6849 299.8167 4.1588 24.6033 766148.6942 -7.9575 -8.5402 PRESSURE: 347760 -250.79 -124.069 75.2292 -209.126 -130.478 -71.6197 59.8748 -207.809 4.90623 GPRESSURE: 347760 -252.079 9.68392 136.153 -181.795 -52.3558 -85.8145 100.153 -254.784 18.5099 PRESSAVG: 347760 61.74 10.1202 24.7619 -68.2853 66.1873 52.7317 29.9099 -61.5976 0.262861 GPRESSAVG: 347760 66.3117 3.69386 30.8341 -69.761 63.225 60.5289 38.0553 -72.0601 -0.588197 TIMING: 347760 CPU: 1105.27, 0.00309806/step Wall: 1105.27, 0.00309806/step, 0.131013 hours remaining, 240.976562 MB of memory in use. ENERGY: 347760 3972.0110 20566.1096 14676.3067 250.8368 -202594.3157 2947.7941 114.5780 0.0000 52229.5301 -107837.1494 300.1638 -160066.6795 -107474.8087 299.7593 -125.4539 -95.3081 766260.7504 42.7300 42.9828 PRESSURE: 347800 -414.194 85.6748 199.659 -11.3407 155.788 -62.7289 178.869 -128.033 89.6303 GPRESSURE: 347800 -332.83 11.8532 182.962 -58.6681 143.231 -19.7663 66.0723 -11.8781 86.399 PRESSAVG: 347800 -61.5701 39.0463 -40.3097 -54.0404 87.1571 -11.704 -64.0563 -117.884 56.3246 GPRESSAVG: 347800 -57.988 39.3255 -48.4737 -52.0852 88.4812 -13.0476 -73.7727 -110.873 50.5252 TIMING: 347800 CPU: 1105.39, 0.00308878/step Wall: 1105.39, 0.00308878/step, 0.130587 hours remaining, 240.976562 MB of memory in use. ENERGY: 347800 4009.3049 20672.4409 14675.7134 243.6262 -202787.8937 2901.5912 117.1398 0.0000 52359.0789 -107808.9984 300.9083 -160168.0773 -107448.1324 301.1251 -56.2587 -34.3998 766296.9293 27.3038 27.0061 PRESSURE: 347840 3.27199 29.881 144.207 12.127 51.0136 135.603 107.361 50.8006 -117.819 GPRESSURE: 347840 -46.4723 -58.7703 170.402 -54.5426 130.435 74.3732 86.6555 93.627 -87.3759 PRESSAVG: 347840 12.8366 -18.8026 28.2264 -78.5457 -88.48 23.4822 0.650961 -51.039 -20.8484 GPRESSAVG: 347840 1.64003 -16.3921 29.0336 -82.3206 -80.1366 22.149 11.9874 -47.088 -18.9228 TIMING: 347840 CPU: 1105.52, 0.00309259/step Wall: 1105.52, 0.00309259/step, 0.130714 hours remaining, 240.976562 MB of memory in use. ENERGY: 347840 4033.1942 20602.4032 14716.2201 244.3643 -202596.4039 2828.4795 117.2288 0.0000 52194.1259 -107860.3878 299.9604 -160054.5137 -107487.4705 300.7403 -21.1778 -1.1378 765724.8707 -32.1639 -32.4731 PRESSURE: 347880 -164.923 -200.426 -314.327 -90.303 53.4346 -20.7218 -341.246 -81.8681 152.055 GPRESSURE: 347880 -125.492 -213.083 -315.084 -16.4393 66.2331 -72.2386 -162.987 -117.379 159.711 PRESSAVG: 347880 -101.85 -53.9133 35.1872 -1.65547 36.9993 -3.00663 2.30956 -63.8361 -1.12057 GPRESSAVG: 347880 -100.183 -64.8634 31.7084 5.29984 30.747 -4.50503 8.33061 -77.6306 3.96349 TIMING: 347880 CPU: 1105.64, 0.00310421/step Wall: 1105.64, 0.00310421/step, 0.13117 hours remaining, 240.976562 MB of memory in use. ENERGY: 347880 4000.4112 20624.0620 14688.9730 263.7552 -202878.9899 2971.6335 122.2854 0.0000 52447.2845 -107760.5851 301.4153 -160207.8696 -107393.0610 300.7638 13.5223 33.4840 765347.5797 -21.9903 -21.8242 PRESSURE: 347920 -3.19791 -69.8221 178.965 55.815 72.9473 265.025 166.594 273.643 324.309 GPRESSURE: 347920 20.7336 -94.7496 131.757 78.6778 53.1006 260.588 105.653 197.925 397.584 PRESSAVG: 347920 45.3552 -106.515 7.95835 15.9793 -37.1601 62.8734 -15.6276 33.0953 -17.2581 GPRESSAVG: 347920 50.5267 -97.517 10.4701 9.13713 -43.1922 68.7066 -27.8329 39.3473 -16.0423 TIMING: 347920 CPU: 1105.77, 0.00310822/step Wall: 1105.77, 0.00310822/step, 0.131305 hours remaining, 240.976562 MB of memory in use. ENERGY: 347920 3933.2934 20587.6947 14674.9100 250.1839 -202640.3104 2979.9117 106.3474 0.0000 52366.3897 -107741.5797 300.9504 -160107.9693 -107372.7753 300.6724 131.3528 157.1393 764360.7750 -3.0210 -2.9026 PRESSURE: 347960 -28.5875 -1.05891 -207.68 94.888 -176.994 -13.0061 -193.463 -35.2039 -531.25 GPRESSURE: 347960 -59.4647 67.6704 -130.347 164.575 -101.561 39.8962 -163.593 -114.764 -504.227 PRESSAVG: 347960 65.3753 -40.6617 99.6307 70.6885 33.8973 -19.4744 104.372 -23.2756 -38.3868 GPRESSAVG: 347960 65.4306 -40.7177 92.2789 79.0521 39.5736 -19.882 114.815 -22.7868 -44.1326 TIMING: 347960 CPU: 1105.89, 0.00311216/step Wall: 1105.89, 0.00311216/step, 0.131437 hours remaining, 240.976562 MB of memory in use. ENERGY: 347960 4061.4916 20606.3579 14667.1299 241.3839 -202420.2739 2711.8358 114.9764 0.0000 52356.4695 -107660.6288 300.8933 -160017.0983 -107291.8969 301.7262 -245.6106 -221.7508 764569.3316 20.2953 20.2905 WRITING VELOCITIES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 348000 WRITING COORDINATES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART COORDINATES PRESSURE: 348000 -65.0162 -82.309 19.8036 -25.1875 -152.337 97.0076 29.0642 77.223 267.591 GPRESSURE: 348000 114.834 -117.397 6.75669 -4.96679 -230.772 86.9445 13.6722 77.9369 250.991 PRESSAVG: 348000 25.5181 -40.0913 -118.947 41.0512 -123.523 13.9471 -105.035 -13.7805 -12.0753 GPRESSAVG: 348000 18.8125 -42.9959 -115.518 33.1714 -121.182 22.767 -108.642 -15.2222 -5.45551 TIMING: 348000 CPU: 1106.09, 0.00501502/step Wall: 1106.09, 0.00501502/step, 0.211745 hours remaining, 240.976562 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: 348000 3987.2496 20618.8885 14776.9078 265.5689 -202738.9610 2771.9545 117.6446 0.0000 52358.2085 -107842.5387 300.9033 -160200.7472 -107488.3611 300.8315 16.7457 45.0178 765333.8121 -36.6933 -35.9417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 348000 PRESSURE: 348040 -105.861 100.117 -3.00012 114.119 -85.269 -91.8359 -0.841034 -79.1012 -166.307 GPRESSURE: 348040 -208.44 32.296 8.53056 177.721 76.3453 -128.46 -85.9649 -94.1193 -160.792 PRESSAVG: 348040 -53.8722 -0.855531 -80.5287 35.8959 -6.70892 -33.0168 -71.4438 -44.1152 -20.5854 GPRESSAVG: 348040 -46.4607 0.35955 -70.607 38.8075 -7.88939 -46.5453 -80.8301 -43.6044 -29.5999 TIMING: 348040 CPU: 1106.23, 0.00356166/step Wall: 1106.23, 0.00356166/step, 0.150342 hours remaining, 240.976562 MB of memory in use. ENERGY: 348040 3945.4059 20580.4606 14714.1366 252.9475 -202731.9278 2789.4459 117.7653 0.0000 52474.3403 -107857.4257 301.5708 -160331.7660 -107486.2137 300.8624 -119.1458 -97.6287 764502.4520 -27.0555 -27.9833 PRESSURE: 348080 -116.101 48.9082 -21.3988 28.4572 -93.9664 -96.5634 -41.0441 -104.419 199.042 GPRESSURE: 348080 74.4195 106.888 -61.7787 -67.2251 -172.349 -115.962 17.2934 -176.102 176.143 PRESSAVG: 348080 28.6068 136.352 -31.2574 123.115 13.7681 -28.7706 -40.5813 -15.5071 -34.7368 GPRESSAVG: 348080 24.8804 138.242 -35.0737 123.873 12.5641 -37.407 -32.439 -5.0453 -28.6642 TIMING: 348080 CPU: 1106.36, 0.00310397/step Wall: 1106.36, 0.00310397/step, 0.130988 hours remaining, 240.976562 MB of memory in use. ENERGY: 348080 3990.1828 20498.0260 14631.9530 237.1591 -202524.6762 2748.6606 113.2783 0.0000 52493.6695 -107811.7468 301.6818 -160305.4164 -107440.3283 300.9475 -3.6751 26.0709 764801.9953 2.5461 2.9267 PRESSURE: 348120 435.568 83.7841 -94.1647 54.8425 95.2738 129.438 -58.59 151.652 -201.079 GPRESSURE: 348120 426.375 103.013 -123.004 182.092 254.196 9.30233 26.9541 158.619 -287.441 PRESSAVG: 348120 61.757 64.2847 11.1994 39.9001 -95.5185 10.1638 9.9007 16.256 -18.6212 GPRESSAVG: 348120 66.3154 54.5581 9.26887 45.17 -96.6101 16.1448 6.60699 3.22148 -23.307 TIMING: 348120 CPU: 1106.48, 0.00308751/step Wall: 1106.48, 0.00308751/step, 0.130259 hours remaining, 240.976562 MB of memory in use. ENERGY: 348120 3976.2315 20582.9996 14627.5693 270.9191 -202730.3852 2928.1563 116.5814 0.0000 52383.0098 -107844.9181 301.0459 -160227.9279 -107469.5603 301.2341 109.9210 131.0429 765289.8164 -17.4609 -17.8673 PRESSURE: 348160 20.3742 -7.12147 -200.435 -24.7143 212.15 -65.9963 -101.567 -77.5213 143.071 GPRESSURE: 348160 123.121 -53.4501 -199.785 -26.5273 83.6317 0.534648 -239.903 -25.7222 240.29 PRESSAVG: 348160 53.5683 -118.059 -96.0944 -140.667 5.62971 -45.4662 -12.5861 -40.4511 -5.82022 GPRESSAVG: 348160 50.2639 -117.681 -95.0535 -138.046 2.22479 -40.7768 -12.3311 -41.6406 0.837722 TIMING: 348160 CPU: 1106.6, 0.00308865/step Wall: 1106.6, 0.00308865/step, 0.130272 hours remaining, 240.976562 MB of memory in use. ENERGY: 348160 4016.3362 20715.1785 14666.4283 253.3521 -202558.3377 2774.1835 113.8489 0.0000 52237.5853 -107781.4250 300.2101 -160019.0102 -107425.1748 301.2440 125.1985 149.0142 765659.6106 17.7926 17.7755 PRESSURE: 348200 103.204 23.3947 -176.446 -10.1745 81.0604 -26.2268 -110.373 -48.9864 194.124 GPRESSURE: 348200 24.8301 19.2268 -141.447 -9.01089 206.158 -88.0667 -111.143 -67.6513 226.493 PRESSAVG: 348200 -113.965 77.5364 -89.1626 58.0449 44.9405 -7.43706 -9.05295 -29.3449 -56.475 GPRESSAVG: 348200 -111.148 78.0657 -82.9474 53.3065 48.9707 -6.60754 -16.6132 -21.345 -58.6345 TIMING: 348200 CPU: 1106.73, 0.00308073/step Wall: 1106.73, 0.00308072/step, 0.129904 hours remaining, 240.976562 MB of memory in use. ENERGY: 348200 3988.7644 20622.5495 14656.9869 227.1076 -202069.0715 2448.5568 106.9502 0.0000 52202.3795 -107815.7766 300.0078 -160018.1561 -107451.7075 300.3461 126.1295 152.4936 765394.5250 -41.8332 -40.2705 PRESSURE: 348240 93.2105 88.2419 -124.959 39.2473 300.576 -335.974 -59.9997 -318.027 327.554 GPRESSURE: 348240 81.1194 -60.3722 -136.165 -47.4308 348.295 -322.069 -168.54 -370.288 361.466 PRESSAVG: 348240 -52.726 132.143 -138.766 87.1137 14.5148 -59.3145 -68.2063 -60.7399 -0.429783 GPRESSAVG: 348240 -59.1186 137.957 -136.215 79.2973 19.58 -61.3181 -71.9126 -65.4387 -0.259483 TIMING: 348240 CPU: 1106.85, 0.00309341/step Wall: 1106.85, 0.00309342/step, 0.130405 hours remaining, 240.976562 MB of memory in use. ENERGY: 348240 3918.2049 20641.1529 14687.8230 246.7595 -202708.2388 2977.6976 104.5757 0.0000 52402.8896 -107729.1356 301.1601 -160132.0252 -107372.9431 300.7849 240.4469 263.6266 764365.9989 -12.8803 -13.2660 PRESSURE: 348280 -190.437 29.7917 127.271 -7.98915 -90.0062 72.3485 148.396 142.696 -369.741 GPRESSURE: 348280 -152.571 27.7068 169.155 -20.7091 -21.4339 137.704 127.797 -0.766541 -393.693 PRESSAVG: 348280 -16.0496 0.265711 -36.3589 -39.8672 19.1114 -20.6624 8.78138 11.2777 -41.4652 GPRESSAVG: 348280 -6.60401 8.57799 -40.6353 -42.4409 14.2668 -17.3605 15.0632 10.187 -44.1631 TIMING: 348280 CPU: 1106.97, 0.00307993/step Wall: 1106.97, 0.00307993/step, 0.129802 hours remaining, 240.976562 MB of memory in use. ENERGY: 348280 4128.1063 20510.0948 14629.3150 249.3802 -202698.3593 2823.2482 116.8355 0.0000 52428.8668 -107812.5126 301.3094 -160241.3794 -107456.1406 301.7617 -216.7282 -189.2325 765049.8043 -12.8011 -12.1668 LDB: ============= START OF LOAD BALANCING ============== 1120.17 LDB: ============== END OF LOAD BALANCING =============== 1120.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1120.17 PRESSURE: 348320 -106.925 -119.609 -16.4799 -133.009 -530.226 -154.4 -14.7009 -128.502 160.276 GPRESSURE: 348320 -97.9802 -73.544 10.495 -54.0573 -489.738 -196.076 -135.123 -209.113 168.841 PRESSAVG: 348320 21.1539 -29.3953 -107.752 -59.3017 -84.7385 -84.4187 -97.173 -35.6258 -11.0355 GPRESSAVG: 348320 13.1955 -41.7384 -110.217 -46.6258 -84.5907 -83.1081 -95.4117 -35.5962 -2.57346 TIMING: 348320 CPU: 1107.1, 0.00315338/step Wall: 1107.1, 0.00315338/step, 0.132863 hours remaining, 237.390625 MB of memory in use. ENERGY: 348320 4068.3353 20682.6783 14571.0456 247.9275 -202688.7970 2804.3710 119.5519 0.0000 52279.1157 -107915.7716 300.4488 -160194.8873 -107539.0465 301.1080 -158.9582 -139.6257 764476.3379 -24.8734 -24.6562 PRESSURE: 348360 -96.7854 -70.5217 58.48 -63.904 27.9377 -29.0686 -19.5946 -17.7691 36.8127 GPRESSURE: 348360 -41.8137 -180.298 22.01 -39.2534 25.3494 29.8198 72.9184 -76.906 52.1612 PRESSAVG: 348360 39.7696 -27.0531 52.6886 -28.7041 -34.1226 -184.901 14.1387 -151.468 -12.5713 GPRESSAVG: 348360 46.8821 -25.1333 51.3507 -36.3437 -34.8943 -187.499 9.9558 -151.441 -17.8358 TIMING: 348360 CPU: 1107.22, 0.00308795/step Wall: 1107.22, 0.00308795/step, 0.130071 hours remaining, 237.390625 MB of memory in use. ENERGY: 348360 3941.9596 20611.6794 14634.1178 247.7484 -202575.9500 2631.1431 112.4386 0.0000 52470.7751 -107926.0881 301.5503 -160396.8633 -107553.8501 300.5448 -10.6783 11.8990 764149.9106 -2.3081 -1.9493 LDB: ============= START OF LOAD BALANCING ============== 1120.48 LDB: Largest compute 7011 load 0.028469 is 14.5% of average load 0.196017 LDB: Average compute 0.004369 is 2.2% of average load 0.196017 LDB: TIME 1120.49 LOAD: AVG 0.196017 MAX 0.215737 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.391 MB LDB: TIME 1120.49 LOAD: AVG 0.196017 MAX 0.215737 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.391 MB LDB: TIME 1120.49 LOAD: AVG 0.196017 MAX 0.215737 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.391 MB LDB: ============== END OF LOAD BALANCING =============== 1120.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1120.49 PRESSURE: 348400 -148.069 -107.205 -97.9757 -125.034 -557.927 117.507 -217.744 -10.9921 111.321 GPRESSURE: 348400 -164.494 -132.224 -68.3337 -197.943 -478.072 66.969 -258.576 -113.822 129.924 PRESSAVG: 348400 24.0701 -127.098 -0.370847 -126.85 -139.161 73.4895 -107.154 14.2083 -29.5824 GPRESSAVG: 348400 17.6874 -119.186 -0.785453 -115.723 -135.424 71.0603 -101.125 21.32 -26.2708 TIMING: 348400 CPU: 1107.36, 0.00339021/step Wall: 1107.36, 0.00339021/step, 0.142766 hours remaining, 238.453125 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: 348400 4047.0435 20591.6113 14659.2386 238.7504 -202509.0079 2830.5749 118.7765 0.0000 52192.1847 -107830.8281 299.9492 -160023.0128 -107462.5144 300.5149 -198.2250 -170.8804 765901.0026 -48.2244 -48.0025 PRESSURE: 348440 -154.407 -176.365 105.263 -211.07 -41.6652 240.851 40.0758 123.214 -85.0987 GPRESSURE: 348440 -150.888 -18.2291 169.147 -194.558 48.992 243.534 30.9037 182.015 -117.909 PRESSAVG: 348440 3.94483 6.7503 40.4781 -24.3062 28.4166 150.444 -50.9238 14.3075 -10.7342 GPRESSAVG: 348440 11.633 -0.717337 46.2259 -31.0372 27.5258 150.116 -47.4433 7.81225 -17.2579 TIMING: 348440 CPU: 1107.48, 0.00310079/step Wall: 1107.48, 0.00310079/step, 0.130543 hours remaining, 238.453125 MB of memory in use. ENERGY: 348440 4011.7079 20563.5901 14686.1274 258.4370 -202629.8269 2649.9579 122.6457 0.0000 52412.2179 -107925.1430 301.2137 -160337.3609 -107552.6545 301.1163 -93.7237 -73.2684 765325.2647 7.2091 7.3003 PRESSURE: 348480 212.101 215.699 -98.6402 153.481 -234.142 120.399 -142.618 43.162 -82.6699 GPRESSURE: 348480 149.385 208.507 -45.9502 64.6042 -141.812 35.2725 -41.1799 76.9471 -44.9007 PRESSAVG: 348480 161.689 -26.7607 -67.7215 -79.3523 -187.538 55.4932 -125.513 -44.013 10.9685 GPRESSAVG: 348480 158.56 -27.3112 -66.0775 -77.372 -185.513 68.2313 -128.514 -44.0356 13.8099 TIMING: 348480 CPU: 1107.61, 0.00310662/step Wall: 1107.61, 0.00310662/step, 0.130754 hours remaining, 238.453125 MB of memory in use. ENERGY: 348480 4038.5804 20439.9659 14691.3150 245.4901 -202845.3869 2874.4202 112.2733 0.0000 52430.3516 -108012.9905 301.3180 -160443.3421 -107653.9095 300.5112 -34.9038 -12.4427 765980.1765 -4.9601 -4.3808 PRESSURE: 348520 -84.6147 -29.1807 229.638 -46.9539 172.893 -174.367 179.214 -166.942 206.526 GPRESSURE: 348520 71.5943 -98.6389 232.915 29.6715 88.1187 -145.936 58.9635 -166.405 208.329 PRESSAVG: 348520 59.8519 -46.1922 -46.3 -83.5952 -71.7456 -49.6487 -86.4632 -86.406 -78.3581 GPRESSAVG: 348520 59.0948 -49.4169 -44.716 -85.3246 -70.7635 -51.9169 -99.1193 -84.7821 -80.023 TIMING: 348520 CPU: 1107.73, 0.00307811/step Wall: 1107.73, 0.00307811/step, 0.12952 hours remaining, 238.453125 MB of memory in use. ENERGY: 348520 3993.1076 20658.7524 14643.6087 245.9758 -202780.3659 2980.8339 102.0211 0.0000 52103.6282 -108052.4381 299.4403 -160156.0663 -107690.1717 300.3871 98.2679 122.6807 765186.7985 -30.0839 -30.5639 PRESSURE: 348560 463.533 -160.187 -36.4757 -93.2062 337.243 -16.0874 -58.4791 1.45981 311.549 GPRESSURE: 348560 415.318 -162.75 -44.8053 -30.4279 360.142 -80.1388 -71.178 -0.294503 390.257 PRESSAVG: 348560 -25.6634 -33.3264 60.2242 -17.4908 136.069 3.20059 21.3482 22.6074 -39.0566 GPRESSAVG: 348560 -25.5744 -13.4653 53.9181 -20.2815 133.148 -2.95084 31.9784 16.312 -35.8683 TIMING: 348560 CPU: 1107.86, 0.00309893/step Wall: 1107.86, 0.00309892/step, 0.130361 hours remaining, 238.453125 MB of memory in use. ENERGY: 348560 3987.8611 20531.9403 14659.7434 240.7767 -203362.3867 3443.5869 106.9115 0.0000 52389.7774 -108001.7894 301.0848 -160391.5668 -107641.4455 300.4289 370.7751 388.5719 763169.9854 23.7832 23.9019 PRESSURE: 348600 0.741471 -175.716 319.111 -54.8608 -284.998 -179.198 346.537 -135.111 -69.4437 GPRESSURE: 348600 -40.4543 -157.008 331.433 -20.7302 -130.124 -223.484 289.43 -209.181 -93.3045 PRESSAVG: 348600 73.1097 -98.3452 155.559 8.5537 -53.5595 -99.811 163.947 -69.4256 82.8005 GPRESSAVG: 348600 68.8914 -118.583 152.19 10.3017 -48.4515 -95.8875 162.883 -62.5021 81.3267 TIMING: 348600 CPU: 1107.98, 0.00311465/step Wall: 1107.98, 0.00311466/step, 0.130989 hours remaining, 238.453125 MB of memory in use. ENERGY: 348600 3991.8460 20483.4262 14641.3508 251.4645 -202520.5184 2792.7573 118.1485 0.0000 52221.6043 -108019.9207 300.1183 -160241.5250 -107655.8317 300.7935 -117.9000 -87.9610 765124.9925 34.1169 33.9222 PRESSURE: 348640 299.527 3.31058 -220.585 97.5318 127.251 -208.73 -151.14 -170.094 -83.2295 GPRESSURE: 348640 269.046 49.2132 -107.382 -69.2117 73.1382 -268.648 -82.8725 -99.3377 62.3381 PRESSAVG: 348640 -47.8449 -175.467 -52.0886 -63.5861 34.4562 6.14982 0.955539 57.0232 14.1935 GPRESSAVG: 348640 -41.5265 -177.201 -45.0781 -58.5447 26.8744 6.0569 3.24434 53.7885 15.0583 TIMING: 348640 CPU: 1108.1, 0.00308571/step Wall: 1108.1, 0.00308571/step, 0.129737 hours remaining, 238.453125 MB of memory in use. ENERGY: 348640 4015.8717 20448.0906 14668.8080 263.1916 -202691.8302 2944.6562 123.9194 0.0000 52282.6631 -107944.6296 300.4692 -160227.2926 -107567.9030 300.6901 114.5165 134.8409 764581.7846 0.2682 0.1354 PRESSURE: 348680 -227.649 -4.2555 36.278 48.9566 -322.582 99.066 82.3747 108.758 -62.0977 GPRESSURE: 348680 -144.653 -79.7749 -54.0754 56.2221 -256.562 176.51 39.1243 34.4762 -140.605 PRESSAVG: 348680 128.925 28.606 -1.92596 104.385 -88.3335 7.45181 60.5129 17.251 43.0382 GPRESSAVG: 348680 127.208 27.9223 -10.0452 98.4459 -89.354 5.5369 56.9683 24.2742 43.7161 TIMING: 348680 CPU: 1108.23, 0.00310586/step Wall: 1108.23, 0.00310586/step, 0.130549 hours remaining, 238.453125 MB of memory in use. ENERGY: 348680 4032.4223 20670.5488 14691.1407 256.6579 -203162.2483 3052.4496 116.3551 0.0000 52368.4429 -107974.2310 300.9622 -160342.6739 -107617.3062 300.6242 -204.1095 -180.6067 765595.7102 27.8766 27.1899 PRESSURE: 348720 -254.965 47.9275 -107.113 45.8663 -13.145 82.7927 -98.951 27.0962 71.1785 GPRESSURE: 348720 -225.64 132.849 -144.177 203.064 81.6381 88.6449 -34.2561 59.4332 25.1818 PRESSAVG: 348720 25.8247 71.3036 -72.7218 97.0826 51.3839 36.8637 -54.182 5.62571 42.8901 GPRESSAVG: 348720 25.0958 79.3422 -71.0497 101.892 56.1501 39.5128 -54.5071 -0.0270931 39.5319 TIMING: 348720 CPU: 1108.35, 0.00310912/step Wall: 1108.35, 0.00310912/step, 0.130652 hours remaining, 238.453125 MB of memory in use. ENERGY: 348720 4047.0394 20473.9473 14623.3515 239.0332 -202882.3697 3022.3332 123.1132 0.0000 52250.3140 -108103.2378 300.2833 -160353.5518 -107739.2487 300.4437 -65.6438 -39.6068 765816.9302 40.0329 40.2593 PRESSURE: 348760 228.688 465.645 10.9904 469.333 -20.3937 274.942 41.275 227.398 291.667 GPRESSURE: 348760 296.594 439.632 -19.2656 389.892 -3.01277 305.92 174.067 220.759 296.258 PRESSAVG: 348760 -18.7948 163.265 62.8763 164.083 63.3583 208.246 86.727 157.653 -44.4029 GPRESSAVG: 348760 -24.012 155.721 63.3661 158.319 64.2311 209.314 81.199 152.524 -40.5919 TIMING: 348760 CPU: 1108.48, 0.00310864/step Wall: 1108.48, 0.00310864/step, 0.130597 hours remaining, 238.453125 MB of memory in use. ENERGY: 348760 3969.3583 20392.8416 14730.6290 248.3205 -203013.7101 3080.5735 131.3933 0.0000 52337.2004 -108123.3936 300.7826 -160460.5940 -107757.3492 300.0729 166.6536 196.6130 764706.6513 0.0536 -0.1243 PRESSURE: 348800 -189.571 81.2329 -34.5406 75.4897 115.535 206.237 -106.582 198.269 -101.153 GPRESSURE: 348800 -172.402 152.509 -19.4833 5.99198 132.573 181.313 -120.095 45.2635 -51.8328 PRESSAVG: 348800 4.76301 56.5227 4.27361 60.1672 -17.6166 138.307 -19.3511 96.6944 -8.89486 GPRESSAVG: 348800 13.6805 60.0223 6.43975 69.1098 -29.4812 137.207 -10.0732 98.6607 -7.43605 TIMING: 348800 CPU: 1108.6, 0.00313663/step Wall: 1108.6, 0.00313663/step, 0.131738 hours remaining, 238.453125 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: 348800 4026.5799 20377.1182 14635.4660 238.8495 -203239.6809 3064.6414 126.3259 0.0000 52600.8867 -108169.8132 302.2980 -160770.6999 -107788.6946 300.3726 -58.3964 -30.5541 764282.7667 -7.2495 -7.7456 PRESSURE: 348840 152.548 138.521 201.771 84.8774 -69.4712 60.7846 31.7754 180.163 82.4454 GPRESSURE: 348840 213.185 85.3963 116.48 15.7384 -47.6226 103.633 -54.7363 175.466 61.5064 PRESSAVG: 348840 -13.9796 -15.8338 89.9267 -42.4816 71.0151 9.71577 -24.3841 77.5992 27.411 GPRESSAVG: 348840 -18.4991 -5.29993 92.1394 -51.6541 80.1268 3.66632 -33.9403 88.8622 23.1633 TIMING: 348840 CPU: 1108.73, 0.003089/step Wall: 1108.73, 0.003089/step, 0.129704 hours remaining, 238.453125 MB of memory in use. ENERGY: 348840 3914.1564 20525.2762 14679.2155 243.7593 -203301.2169 3242.8884 106.5723 0.0000 52462.9201 -108126.4286 301.5051 -160589.3488 -107760.8005 300.7752 55.1741 75.6896 765034.8161 28.1488 28.2637 PRESSURE: 348880 -201.777 -12.9337 97.1107 -133.043 66.6592 -82.1261 -35.5955 103.107 -315.985 GPRESSURE: 348880 -161.473 -1.87875 170.137 -79.1916 -4.67979 -48.8447 -163.835 87.7304 -199.257 PRESSAVG: 348880 -39.5168 102.105 171.664 16.3627 94.5702 -57.7413 17.8566 96.3899 -28.3588 GPRESSAVG: 348880 -47.1613 90.9015 166.711 17.3706 90.5863 -55.0861 17.9265 83.9238 -18.0138 TIMING: 348880 CPU: 1108.85, 0.00308911/step Wall: 1108.85, 0.00308911/step, 0.129674 hours remaining, 238.453125 MB of memory in use. ENERGY: 348880 4123.8298 20495.0948 14712.8778 251.2259 -202745.6706 2803.4149 104.5360 0.0000 52013.9324 -108240.7590 298.9248 -160254.6914 -107871.1973 300.2837 -150.3676 -121.8035 765455.1494 8.8982 8.4704 PRESSURE: 348920 -455.128 309.501 162.579 216.286 -363.28 85.8209 70.0609 256.564 87.9273 GPRESSURE: 348920 -433.718 289.466 152.684 120.655 -292.831 129.993 9.25214 239.92 79.2514 PRESSAVG: 348920 -28.1622 82.802 109.18 -34.3769 -59.8304 -65.1805 -12.593 114.148 -9.95045 GPRESSAVG: 348920 -23.9801 90.8524 115.054 -39.8782 -53.965 -61.0928 -5.61548 116.287 -20.4271 TIMING: 348920 CPU: 1108.97, 0.00308937/step Wall: 1108.97, 0.00308937/step, 0.129651 hours remaining, 238.453125 MB of memory in use. ENERGY: 348920 4089.9781 20648.5043 14604.6144 263.9111 -203193.1823 3060.2717 109.6097 0.0000 52142.7350 -108273.5580 299.6650 -160416.2930 -107905.3125 299.7756 -243.4936 -215.7658 765257.3340 -32.6477 -32.7907 PRESSURE: 348960 416.418 38.4783 200.134 -7.45371 93.4212 -70.914 219.989 76.3375 -390.567 GPRESSURE: 348960 476.083 99.3923 -21.4239 51.8 117.032 -130.967 199.46 -87.8499 -404.163 PRESSAVG: 348960 -40.1321 108.373 -15.7612 40.3708 -61.3078 -190.215 -62.8616 -23.7607 87.1724 GPRESSAVG: 348960 -36.8922 107.779 -25.595 52.1158 -61.7422 -192.258 -70.9228 -16.7279 84.4359 TIMING: 348960 CPU: 1109.1, 0.00309703/step Wall: 1109.1, 0.00309703/step, 0.129937 hours remaining, 238.453125 MB of memory in use. ENERGY: 348960 3994.7699 20606.8486 14615.3169 228.6000 -203295.3896 3194.0055 111.1612 0.0000 52222.4804 -108322.2071 300.1233 -160544.6874 -107949.4709 300.0804 39.7576 62.9839 764795.9327 -4.7558 -4.7328 PRESSURE: 349000 173.816 108.929 -46.652 152.291 -3.22002 -6.94464 30.4032 -29.5547 87.803 GPRESSURE: 349000 111.899 23.1285 -88.6711 79.8322 44.9871 2.23412 4.92413 -54.7548 197.199 PRESSAVG: 349000 -2.7483 76.3369 -22.512 69.5429 33.2194 -0.397314 49.6647 55.7733 10.9513 GPRESSAVG: 349000 -11.0001 68.8879 -15.7471 64.8896 30.2364 -5.62488 64.4626 52.3268 22.2512 TIMING: 349000 CPU: 1109.22, 0.00321096/step Wall: 1109.22, 0.00321096/step, 0.134682 hours remaining, 238.453125 MB of memory in use. ENERGY: 349000 3968.3306 20386.7976 14653.0728 254.8539 -203364.0904 3190.7921 113.2306 0.0000 52450.2456 -108346.7672 301.4323 -160797.0128 -107977.6830 300.5917 86.1330 118.0284 764638.0904 13.8075 13.8291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 349000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 349000 WRITING COORDINATES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 349040 310.695 -197.252 39.259 -58.3433 487.445 -25.7545 67.8105 -92.0515 292.841 GPRESSURE: 349040 394.525 -205.872 94.3749 -61.4664 444.766 36.0385 19.355 -60.7206 307.096 PRESSAVG: 349040 203.869 -108.42 53.4725 -8.13935 -57.1923 44.3866 99.398 2.31504 24.9104 GPRESSAVG: 349040 216.348 -106.124 53.9375 -2.4943 -58.8969 52.9456 88.88 13.4625 15.1431 TIMING: 349040 CPU: 1109.44, 0.00544085/step Wall: 1109.44, 0.00544085/step, 0.228153 hours remaining, 238.578125 MB of memory in use. ENERGY: 349040 4024.8271 20664.2734 14619.9147 248.8794 -203558.5745 3374.1136 118.1477 0.0000 52199.9405 -108308.4783 299.9938 -160508.4187 -107951.3616 300.9682 363.6602 382.1289 763924.1164 57.1958 57.5313 PRESSURE: 349080 186.042 -140.536 96.7214 4.09323 -33.0747 -56.6386 123.594 -155.956 -309.173 GPRESSURE: 349080 166.166 45.2206 33.0465 -82.0105 -72.0051 -140.913 100.283 -144.2 -160.936 PRESSAVG: 349080 0.282773 -96.6431 73.4648 52.6028 -6.47935 48.5214 108.88 -56.3189 -31.7437 GPRESSAVG: 349080 -0.207866 -87.0554 71.511 58.2784 -5.37161 39.8109 119.137 -57.5999 -32.9212 TIMING: 349080 CPU: 1109.57, 0.00312119/step Wall: 1109.57, 0.00312119/step, 0.130847 hours remaining, 238.578125 MB of memory in use. ENERGY: 349080 4036.5089 20505.6484 14632.7729 252.4931 -203334.3896 3159.9001 119.6283 0.0000 52324.5409 -108302.8969 300.7099 -160627.4378 -107941.2768 300.5398 -52.0685 -22.2584 765249.4372 -12.6468 -12.8336 PRESSURE: 349120 113.206 -6.57158 -64.3005 48.9965 664.333 -160.887 -54.9598 -188.003 221.224 GPRESSURE: 349120 217.984 -90.5135 -114.227 29.9989 692.851 -99.6293 -49.2521 -242.268 168.444 PRESSAVG: 349120 57.8399 -63.6017 1.83942 38.473 218.682 -23.1793 12.2394 -81.0903 -59.6598 GPRESSAVG: 349120 52.9973 -72.7968 8.7903 27.8484 215.485 -13.034 4.47956 -89.7494 -49.419 TIMING: 349120 CPU: 1109.69, 0.00309847/step Wall: 1109.69, 0.00309847/step, 0.12986 hours remaining, 238.578125 MB of memory in use. ENERGY: 349120 3915.7358 20594.9518 14632.3604 246.3173 -203496.5109 3363.1907 108.8883 0.0000 52220.7729 -108414.2936 300.1135 -160635.0665 -108049.3846 300.7060 332.9210 359.7598 763029.6680 72.2874 73.0212 PRESSURE: 349160 52.4938 -23.4686 47.4972 -87.904 -305.403 -119.919 87.9252 -103.801 124.443 GPRESSURE: 349160 114.977 -10.9803 98.8975 -48.8991 -201.371 -120.627 83.8055 -168.15 45.7357 PRESSAVG: 349160 -6.54496 28.6828 -25.8641 18.2754 51.1245 -38.6627 4.33608 -42.8276 63.6366 GPRESSAVG: 349160 -8.28447 36.0731 -31.3526 24.7617 58.3652 -49.5002 3.97299 -44.7695 56.2698 TIMING: 349160 CPU: 1109.81, 0.00309241/step Wall: 1109.81, 0.00309241/step, 0.129572 hours remaining, 238.578125 MB of memory in use. ENERGY: 349160 3995.3209 20442.8495 14650.4185 244.3280 -203186.6651 3117.8744 117.8339 0.0000 52187.9655 -108430.0743 299.9250 -160618.0398 -108077.9961 299.9454 -42.8222 -13.5530 763716.4608 36.0720 35.4502 PRESSURE: 349200 184.499 137.571 -164.774 27.7883 -288.865 -41.863 -88.5651 -5.99668 126.022 GPRESSURE: 349200 225.905 205.216 -220.113 22.8082 -283.44 8.46722 -195.743 67.9287 182.587 PRESSAVG: 349200 46.6452 45.9199 -174.291 -52.126 39.0449 -106.311 -112.103 -73.3677 2.38518 GPRESSAVG: 349200 56.3142 48.5004 -175.004 -62.9018 26.8024 -98.2682 -113.93 -67.3864 7.17661 TIMING: 349200 CPU: 1109.94, 0.00311483/step Wall: 1109.94, 0.00311483/step, 0.130477 hours remaining, 238.578125 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: 349200 4013.8909 20268.7176 14675.7007 267.3430 -203026.7141 2962.3079 122.7781 0.0000 52128.9898 -108586.9860 299.5860 -160715.9759 -108215.7789 299.0241 7.2184 41.6841 764349.8086 29.3584 30.0977 PRESSURE: 349240 -161.725 193.687 -153.301 48.1324 58.4087 -103.622 -81.168 -91.0593 -130.37 GPRESSURE: 349240 -187.237 222.083 -100.743 184.81 74.7615 -125.757 -49.9325 -26.0202 -65.8005 PRESSAVG: 349240 54.8752 129.936 -146.534 -7.16679 -21.6013 12.7733 -69.2969 32.9053 -50.7102 GPRESSAVG: 349240 45.3736 127.174 -148.756 5.52478 -15.9534 11.5137 -63.5952 34.5599 -48.3142 TIMING: 349240 CPU: 1110.06, 0.00311694/step Wall: 1110.06, 0.00311693/step, 0.13053 hours remaining, 238.578125 MB of memory in use. ENERGY: 349240 4056.9616 20363.7828 14643.5804 257.7766 -203666.6931 3312.4639 117.7037 0.0000 52360.0147 -108554.4094 300.9137 -160914.4241 -108185.3023 299.4501 -77.8951 -59.4252 763888.6034 -5.8121 -6.2980 PRESSURE: 349280 -127.92 -101.482 -190.905 -194.883 -190.222 -160.709 -110.371 -130.072 -239.189 GPRESSURE: 349280 -20.6125 -91.4621 -213.146 -163.938 -176.146 -98.9389 -141.584 -233.906 -278.136 PRESSAVG: 349280 -27.9394 190.325 -111.922 74.1597 45.8182 54.4188 -32.2169 81.3532 16.2097 GPRESSAVG: 349280 -22.2272 186.853 -113.175 70.4802 47.8527 53.8529 -34.6863 71.4622 10.4729 TIMING: 349280 CPU: 1110.19, 0.00310473/step Wall: 1110.19, 0.00310474/step, 0.129985 hours remaining, 238.578125 MB of memory in use. ENERGY: 349280 3988.8149 20576.0825 14657.6178 236.8825 -202881.0179 2832.5305 117.7346 0.0000 51948.3456 -108523.0095 298.5479 -160471.3551 -108169.3014 299.5927 -185.7773 -158.2981 765184.5506 11.3628 12.0328 PRESSURE: 349320 -30.5823 33.1899 -68.2612 12.5826 -337.471 453.583 -44.1672 482.234 150.094 GPRESSURE: 349320 9.17951 148.818 -115.471 -49.8335 -278.157 366.432 -172.524 344.504 142.129 PRESSAVG: 349320 -135.526 66.8281 -155.749 3.97423 -17.4281 40.8337 -96.2143 59.4626 46.7129 GPRESSAVG: 349320 -132.708 74.0988 -151.355 -0.729599 -20.4448 36.1521 -95.0239 63.8698 45.8054 TIMING: 349320 CPU: 1110.31, 0.00307954/step Wall: 1110.31, 0.00307954/step, 0.128896 hours remaining, 238.578125 MB of memory in use. ENERGY: 349320 3986.4850 20402.1501 14594.6240 237.7740 -203112.9819 3078.7536 116.9112 0.0000 52219.0311 -108477.2529 300.1035 -160696.2840 -108115.1606 298.8347 -72.6530 -42.2827 766045.0216 -35.4139 -35.7824 PRESSURE: 349360 120.666 156.216 -103.452 194.047 -41.8185 -21.7414 -160.178 38.7153 226.519 GPRESSURE: 349360 77.7207 69.6197 -62.8347 172.155 91.8203 36.0463 -181.142 33.2888 221.18 PRESSAVG: 349360 20.8792 117.866 -92.8707 131.976 81.343 5.11332 -120.784 52.0459 -41.6246 GPRESSAVG: 349360 15.7738 109.696 -95.3709 130.224 88.3745 8.27073 -122.01 53.9124 -43.1169 TIMING: 349360 CPU: 1110.43, 0.00308297/step Wall: 1110.43, 0.00308296/step, 0.129005 hours remaining, 238.578125 MB of memory in use. ENERGY: 349360 3998.6593 20700.2012 14637.8097 243.1218 -203098.7812 3091.6879 110.3933 0.0000 51980.6060 -108336.3018 298.7333 -160316.9078 -107980.8912 299.5281 101.7888 130.2403 765265.3794 20.1992 20.3438 PRESSURE: 349400 -224.494 -43.63 155.061 27.6101 -5.86223 -23.451 100.849 12.1308 -133.103 GPRESSURE: 349400 -172.726 30.2568 116.415 159.475 -18.0186 26.6866 21.5706 -5.3044 -103.626 PRESSAVG: 349400 26.5811 -19.2301 87.7582 42.4719 66.4209 -63.3632 22.3056 -10.2606 -67.2514 GPRESSAVG: 349400 26.8554 -12.9988 91.8716 45.9536 63.0703 -66.0968 11.1949 -1.16268 -65.7879 TIMING: 349400 CPU: 1110.56, 0.00305593/step Wall: 1110.56, 0.00305593/step, 0.12784 hours remaining, 238.578125 MB of memory in use. ENERGY: 349400 4050.6481 20601.1220 14612.3359 246.7043 -203187.6545 3164.8600 115.9307 0.0000 52104.9489 -108291.1046 299.4479 -160396.0535 -107934.4076 300.2395 -121.1530 -98.1237 764980.9541 8.5835 8.0459 PRESSURE: 349440 40.3453 181.176 -13.4857 204.063 174.782 -196.478 -9.74 -204.726 -59.7151 GPRESSURE: 349440 81.4194 149.214 -28.5116 179.106 209.766 -161.821 -127.828 -358.023 -51.4826 PRESSAVG: 349440 -66.5089 -35.2239 -158.167 14.9631 -64.3753 96.3904 -172.013 112.03 14.2831 GPRESSAVG: 349440 -66.9128 -40.6683 -158.825 15.8627 -63.5042 99.1575 -168.831 97.9134 12.7118 TIMING: 349440 CPU: 1110.68, 0.00307783/step Wall: 1110.68, 0.00307783/step, 0.128722 hours remaining, 238.578125 MB of memory in use. ENERGY: 349440 4009.0325 20494.0943 14647.7416 246.1039 -203066.5236 3203.4520 108.5411 0.0000 52045.5737 -108311.9845 299.1066 -160357.5582 -107957.4457 299.9755 51.8040 79.9008 764877.8501 -38.8670 -39.2351 PRESSURE: 349480 -293.212 -92.3453 -146.143 -173.693 -159.765 -34.5444 -111.323 -12.3384 89.9509 GPRESSURE: 349480 -273.34 -5.29662 -53.9543 -167.833 -89.5867 52.8414 -123.923 -87.7361 76.2502 PRESSAVG: 349480 20.6466 11.5313 -55.932 -13.3168 87.1353 -26.1352 -37.4639 -33.4474 53.4978 GPRESSAVG: 349480 17.9404 23.598 -53.2303 -19.3586 89.5706 -27.2363 -31.2003 -24.0842 54.8603 TIMING: 349480 CPU: 1110.8, 0.00309111/step Wall: 1110.8, 0.00309111/step, 0.129243 hours remaining, 238.578125 MB of memory in use. ENERGY: 349480 3969.5932 20416.4584 14609.2051 261.3096 -202644.9486 2875.6879 115.3970 0.0000 52135.8047 -108261.4926 299.6252 -160397.2973 -107905.6880 299.6228 -121.0087 -95.5587 764958.0925 53.7599 54.1238 PRESSURE: 349520 -314.727 -22.9241 -242.28 -155.285 -319.038 -215.659 -200.48 -230.166 -33.6149 GPRESSURE: 349520 -270.342 10.9531 -137.148 -158.289 -260.835 -218.76 -207.694 -181.631 -30.0041 PRESSAVG: 349520 48.9493 21.4853 -92.7018 -93.0488 21.915 -29.9881 -52.3373 -16.8241 -61.813 GPRESSAVG: 349520 44.456 13.0752 -98.5855 -90.8214 22.0166 -23.3488 -41.0257 -18.8561 -58.4437 TIMING: 349520 CPU: 1110.93, 0.00310376/step Wall: 1110.93, 0.00310376/step, 0.129737 hours remaining, 238.578125 MB of memory in use. ENERGY: 349520 3984.3232 20596.7440 14651.5972 241.5315 -202400.1886 2602.7836 119.9131 0.0000 51893.7850 -108309.5111 298.2343 -160203.2960 -107951.6804 299.7747 -222.4598 -187.0606 764869.5385 3.0171 2.6763 PRESSURE: 349560 183.101 155.793 -173.098 42.4607 86.9623 -16.6434 -164.533 26.326 48.0064 GPRESSURE: 349560 223.998 120.606 -242.399 152.179 174.152 -86.2409 -52.2614 53.4008 0.98116 PRESSAVG: 349560 18.0017 153.546 -107.156 25.4498 -8.52708 25.6208 -84.4106 42.6689 21.776 GPRESSAVG: 349560 24.2079 146.34 -102.689 36.0886 -12.6512 22.5976 -96.3178 45.7598 20.6668 TIMING: 349560 CPU: 1111.05, 0.00309136/step Wall: 1111.05, 0.00309136/step, 0.129184 hours remaining, 238.578125 MB of memory in use. ENERGY: 349560 3922.6696 20470.1910 14622.5291 245.1519 -203028.7454 3053.8801 120.4191 0.0000 52380.0994 -108213.8053 301.0292 -160593.9047 -107851.6834 299.6926 106.0232 133.0438 763857.7931 10.4169 10.7412 PRESSURE: 349600 128.172 -195.471 -94.7334 -263.439 41.9487 -17.7277 -136.415 -61.3296 241.006 GPRESSURE: 349600 181.468 -121.485 -98.8518 -127.004 80.231 -19.8635 -127.737 26.3192 238.237 PRESSAVG: 349600 14.4912 -16.0972 -58.2107 -104.505 -39.6232 10.1038 -57.7861 10.0359 -91.2068 GPRESSAVG: 349600 14.676 -6.98174 -59.7574 -108.982 -37.0682 3.64107 -54.322 2.61805 -94.3676 TIMING: 349600 CPU: 1111.18, 0.00310043/step Wall: 1111.18, 0.00310043/step, 0.129529 hours remaining, 238.578125 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: 349600 3946.5634 20447.3956 14620.5511 242.7374 -203422.4819 3469.5674 118.0897 0.0000 52234.9265 -108342.6509 300.1948 -160577.5773 -107975.5278 300.2386 137.0420 166.6453 763588.1024 -38.7796 -38.9199 PRESSURE: 349640 179.209 -190.017 -336.492 -188.389 287.425 -8.16422 -397.705 -72.2052 -199.98 GPRESSURE: 349640 150.089 -128.402 -233.222 -245.661 314.78 -53.5132 -322.031 -26.0882 -133.592 PRESSAVG: 349640 37.4458 3.54742 61.4725 -26.3512 35.0357 -53.1552 18.4657 -111.768 50.0193 GPRESSAVG: 349640 45.1491 0.728125 62.0837 -39.9645 30.8808 -51.9905 18.0596 -103.725 45.9682 TIMING: 349640 CPU: 1111.3, 0.00312332/step Wall: 1111.3, 0.00312332/step, 0.130451 hours remaining, 238.578125 MB of memory in use. ENERGY: 349640 3976.3638 20598.1826 14597.0306 250.3448 -203339.3400 3090.5880 111.8279 0.0000 52377.9399 -108337.0623 301.0167 -160715.0021 -107973.6383 299.2513 88.8849 110.4259 763614.0515 40.8336 40.6660 PRESSURE: 349680 28.3305 -40.8077 225.512 28.5421 -119.217 133.029 137.902 -3.00894 622.247 GPRESSURE: 349680 139.129 -63.8495 177.203 18.8737 -159.847 229.672 50.558 -198.462 639.726 PRESSAVG: 349680 1.39285 -71.8623 116.629 -41.0836 -8.11156 -1.13907 26.4126 -105.86 -22.7947 GPRESSAVG: 349680 -3.85991 -73.0078 111.124 -38.9639 -8.99088 10.3076 25.0111 -114.799 -16.984 TIMING: 349680 CPU: 1111.42, 0.00308941/step Wall: 1111.42, 0.00308941/step, 0.129 hours remaining, 238.578125 MB of memory in use. ENERGY: 349680 3999.7806 20628.4819 14672.3590 237.1916 -202844.0393 2622.0203 120.7142 0.0000 52167.9549 -108395.5369 299.8100 -160563.4918 -108032.0461 299.6943 177.1201 206.3360 763448.0236 -9.8378 -9.9449 PRESSURE: 349720 -15.6455 -99.6644 154.546 10.9421 296.648 -13.1314 83.9346 -91.7002 61.5567 GPRESSURE: 349720 -0.227944 -132.804 134.435 3.79774 294.939 -6.40596 67.6013 -202.334 139.042 PRESSAVG: 349720 -79.9442 -25.2648 103.233 71.1649 8.76773 -21.638 17.3802 -126.701 -71.3495 GPRESSAVG: 349720 -83.6895 -31.307 91.6617 82.1282 10.5741 -24.5022 21.0174 -112.545 -68.0345 TIMING: 349720 CPU: 1111.55, 0.00311802/step Wall: 1111.55, 0.00311802/step, 0.13016 hours remaining, 238.578125 MB of memory in use. ENERGY: 349720 3990.2739 20484.1812 14653.1841 244.2213 -202812.5269 2825.0842 119.6166 0.0000 52112.4616 -108383.5041 299.4910 -160495.9656 -108014.3718 299.2826 114.1863 144.5844 762525.8969 -47.5087 -47.0500 PRESSURE: 349760 -69.65 -123.825 81.0361 -21.6389 378.066 87.4964 66.5958 81.1238 -338.094 GPRESSURE: 349760 -68.4737 -83.8326 127.977 36.469 387.771 56.1664 54.9805 139.915 -276.258 PRESSAVG: 349760 -77.4748 -96.8734 23.2915 6.99549 74.2835 -135.572 -16.3149 -169.016 75.6697 GPRESSAVG: 349760 -75.2906 -95.1247 35.606 -3.93216 75.0878 -135.959 -19.0453 -178.765 71.7282 TIMING: 349760 CPU: 1111.67, 0.00310087/step Wall: 1111.67, 0.00310087/step, 0.12941 hours remaining, 238.578125 MB of memory in use. ENERGY: 349760 4029.9421 20616.1523 14599.1397 272.1879 -203250.4394 3157.2899 112.7286 0.0000 52025.8781 -108437.1208 298.9934 -160462.9988 -108069.4552 299.2190 -9.8925 14.3463 763637.0842 24.1594 23.8418 PRESSURE: 349800 -177.061 -115.253 82.8824 -46.6762 -468.414 -243.118 174.433 -252.206 145.536 GPRESSURE: 349800 -116.612 -84.6761 66.7263 -75.9722 -366.383 -301.033 68.1802 -156.902 74.8335 PRESSAVG: 349800 19.1556 53.0881 6.71808 148.261 21.6218 -63.964 40.9508 -82.0593 14.3873 GPRESSAVG: 349800 17.8148 55.2434 10.3253 150.637 26.4562 -68.2804 34.6709 -67.5335 11.2175 TIMING: 349800 CPU: 1111.8, 0.00310406/step Wall: 1111.8, 0.00310406/step, 0.129508 hours remaining, 238.578125 MB of memory in use. ENERGY: 349800 4042.9606 20634.9554 14632.6090 237.5902 -203228.7125 2995.4426 109.9540 0.0000 52147.7950 -108427.4057 299.6941 -160575.2007 -108072.1699 299.7818 -166.6466 -136.0538 764105.1609 18.3882 18.4962 PRESSURE: 349840 111.014 28.768 -3.11056 26.4161 335.216 -50.5621 156.258 -65.1371 -96.6354 GPRESSURE: 349840 175.537 -61.1013 28.0774 136.262 353.93 53.3836 165.944 -95.8891 -97.2619 PRESSAVG: 349840 74.6709 -40.6605 -94.0275 -11.9876 5.72179 -103.293 42.9694 -110.25 16.423 GPRESSAVG: 349840 78.2507 -38.6202 -88.3863 -8.03243 -0.685656 -96.6585 51.5009 -127.699 18.971 TIMING: 349840 CPU: 1111.92, 0.00309683/step Wall: 1111.92, 0.00309682/step, 0.129172 hours remaining, 238.578125 MB of memory in use. ENERGY: 349840 4003.7104 20485.1861 14561.2722 248.7543 -203144.7996 3021.6626 118.7024 0.0000 52256.6128 -108448.8988 300.3195 -160705.5116 -108074.3038 299.7204 116.5315 144.0682 763914.0117 32.2719 32.1787 PRESSURE: 349880 -196.825 188.262 -175.489 136.132 -50.6707 112.581 -67.1984 113.894 -321.988 GPRESSURE: 349880 -208.635 71.5557 -132.84 91.6874 -16.1443 163.538 -95.1967 41.5071 -269.188 PRESSAVG: 349880 -106.069 5.42106 -107.193 -15.602 11.2894 -47.7049 28.1214 -75.8804 -27.9527 GPRESSAVG: 349880 -111.206 3.26254 -113.434 -10.3471 20.2606 -53.8847 26.0723 -65.4054 -31.0826 TIMING: 349880 CPU: 1112.04, 0.00309814/step Wall: 1112.04, 0.00309814/step, 0.129193 hours remaining, 238.578125 MB of memory in use. ENERGY: 349880 3971.5706 20553.8542 14624.5171 246.3509 -203234.8586 3094.6042 114.4459 0.0000 52105.1841 -108524.3316 299.4492 -160629.5157 -108162.2638 299.3518 -189.8278 -164.6558 765069.4909 -40.9107 -40.6760 PRESSURE: 349920 -332.462 -13.067 -146.188 -91.7599 -295.76 -51.2855 -86.8867 -45.3958 -428.74 GPRESSURE: 349920 -284.19 8.50885 -133.251 8.99953 -345.062 -99.4177 -88.7728 57.8693 -349.048 PRESSAVG: 349920 -78.5553 32.318 -98.7264 -39.0229 72.4275 -85.4006 -3.67983 -64.1011 10.4474 GPRESSAVG: 349920 -76.7204 36.1902 -104.704 -47.2608 65.9968 -85.2255 -1.96376 -58.1002 13.2765 TIMING: 349920 CPU: 1112.17, 0.00309025/step Wall: 1112.17, 0.00309025/step, 0.128829 hours remaining, 238.578125 MB of memory in use. ENERGY: 349920 3960.7518 20384.6089 14582.4654 254.2586 -203125.7287 2963.5049 107.4255 0.0000 52269.8972 -108602.8163 300.3958 -160872.7136 -108215.9732 299.3759 -352.3207 -326.0996 767085.1574 1.4398 0.8510 PRESSURE: 349960 -237.421 93.5423 -157.508 -6.3034 -71.9422 -162.649 -151.936 -115.237 438.409 GPRESSURE: 349960 -107.024 82.0886 -172.076 30.2928 -49.1208 -70.1129 -223.602 -60.0276 355.856 PRESSAVG: 349960 -49.18 109.197 -87.9534 21.4603 72.9723 -63.5243 -72.5465 -42.7212 -7.61374 GPRESSAVG: 349960 -43.6436 105.232 -89.2643 29.5146 71.9929 -62.3277 -76.2413 -46.0536 -11.3121 TIMING: 349960 CPU: 1112.29, 0.00310816/step Wall: 1112.29, 0.00310816/step, 0.129541 hours remaining, 238.578125 MB of memory in use. ENERGY: 349960 3937.9363 20609.7832 14617.9063 243.2429 -203447.6990 3281.1869 98.9709 0.0000 52231.0703 -108427.6022 300.1727 -160658.6725 -108061.4132 299.3255 43.0151 66.5704 766059.5717 5.3928 5.6791 PRESSURE: 350000 -15.33 -159.209 -118.632 -258.337 -99.5273 -19.4566 -151.973 55.9709 -342.638 GPRESSURE: 350000 43.985 -156.496 -192.241 -274.371 -77.4429 -26.6831 -65.8718 29.3966 -344.423 PRESSAVG: 350000 -70.4082 89.6733 -115.877 -17.1727 50.9891 -35.4933 -124.789 35.9185 14.1165 GPRESSAVG: 350000 -75.2094 87.9983 -107.689 -22.089 51.5046 -40.4234 -126.827 33.726 16.5487 TIMING: 350000 CPU: 1112.42, 0.00315403/step Wall: 1112.42, 0.00315403/step, 0.131418 hours remaining, 238.578125 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: 350000 3971.9206 20580.7107 14648.7852 243.4161 -202965.6052 3038.6584 107.4050 0.0000 51948.6501 -108426.0591 298.5496 -160374.7092 -108056.2904 298.5772 -152.4985 -125.9603 767068.4669 -1.7675 -2.3854 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 -293.52 86.5715 -20.9051 5.26907 -212.89 -91.609 -131.543 -26.1734 -144.417 GPRESSURE: 350040 -275.535 -26.2927 91.1888 0.898299 -164.462 -12.0838 -189.874 -13.2097 -136.993 PRESSAVG: 350040 -87.7022 106.494 -85.137 17.9678 -24.4498 -66.7669 -154.297 -9.30763 -17.0892 GPRESSAVG: 350040 -89.4644 110.908 -80.224 17.2079 -24.2807 -49.4202 -144.62 -20.2609 -13.0849 TIMING: 350040 CPU: 1112.67, 0.00635713/step Wall: 1112.67, 0.00635713/step, 0.26481 hours remaining, 238.578125 MB of memory in use. ENERGY: 350040 3916.4823 20439.9983 14581.6752 237.7021 -202860.6830 2929.0902 113.7298 0.0000 52133.9036 -108508.1016 299.6143 -160642.0051 -108138.6253 298.6042 -216.9425 -192.3300 767763.6327 -43.0804 -42.2767 PRESSURE: 350080 -114.809 72.7915 169.136 33.683 189.97 -165.213 18.3702 -41.3929 -327.976 GPRESSURE: 350080 -108.034 29.3805 147.996 33.5972 200.92 -274.738 -154.415 -86.3747 -280.723 PRESSAVG: 350080 -125.327 8.69074 119.549 -53.7336 121.431 -103.743 -25.294 -5.5364 -22.3931 GPRESSAVG: 350080 -126.928 9.09837 115.984 -62.3934 124.791 -116.608 -35.8617 5.96631 -25.7514 TIMING: 350080 CPU: 1112.8, 0.00307989/step Wall: 1112.8, 0.00307989/step, 0.12826 hours remaining, 238.578125 MB of memory in use. ENERGY: 350080 4023.2985 20440.2238 14534.8153 256.1767 -203489.6153 3441.9145 108.2963 0.0000 52120.0490 -108564.8413 299.5346 -160684.8903 -108204.4401 299.1264 -84.2715 -62.6124 766291.7634 -8.7630 -9.2963 PRESSURE: 350120 23.8614 -174.77 118.899 -200.144 -141.129 -380.407 102.314 -375.058 -354.57 GPRESSURE: 350120 54.4219 -112.84 157.461 -223.829 -150.204 -329.949 57.1396 -128.681 -303.031 PRESSAVG: 350120 -133.698 47.1077 9.58658 17.3985 97.8614 -68.1139 -83.4401 -7.01773 -66.8558 GPRESSAVG: 350120 -131.166 54.2459 6.90399 17.4102 101.202 -69.3008 -84.3997 -4.61456 -72.9658 TIMING: 350120 CPU: 1112.92, 0.00312178/step Wall: 1112.92, 0.00312178/step, 0.12997 hours remaining, 238.578125 MB of memory in use. ENERGY: 350120 4041.6100 20559.7509 14519.5342 249.4164 -203004.5958 3126.7921 106.4066 0.0000 51861.1026 -108539.9830 298.0465 -160401.0856 -108180.4986 298.7855 -157.2791 -132.9375 767107.6607 -34.2307 -34.3098 PRESSURE: 350160 -324.374 16.4604 113.982 6.21392 -12.9378 110.9 178.429 18.4656 -187.938 GPRESSURE: 350160 -389.745 47.7294 96.54 36.9135 81.0575 -18.333 107.178 46.1834 -134.395 PRESSAVG: 350160 -168.578 -3.69317 41.7746 -27.6551 108.793 -77.652 90.8551 -132.305 54.8682 GPRESSAVG: 350160 -167.186 -14.8192 43.6181 -10.8455 104.71 -77.5203 101.141 -136.995 56.3833 TIMING: 350160 CPU: 1113.05, 0.00312219/step Wall: 1113.05, 0.00312219/step, 0.129952 hours remaining, 238.578125 MB of memory in use. ENERGY: 350160 4061.6307 20461.8253 14554.2673 251.9570 -202746.0305 2912.9210 115.1506 0.0000 51801.7296 -108586.5490 297.7053 -160388.2786 -108221.8187 299.0052 -175.0833 -147.6942 765992.8724 -1.6389 -2.0308 PRESSURE: 350200 93.929 12.0814 -95.9244 49.0249 -58.8154 -150.968 -43.135 -197.452 100.231 GPRESSURE: 350200 190.289 -8.88561 -101.289 62.7759 -50.4236 -73.7742 73.1309 -227.303 87.594 PRESSAVG: 350200 -30.4946 47.9085 -72.4881 66.5306 98.0462 79.2805 -8.77884 13.7954 -77.2608 GPRESSAVG: 350200 -26.8373 45.9183 -75.5126 56.1995 92.4274 70.3883 -2.98336 11.6889 -73.2562 TIMING: 350200 CPU: 1113.17, 0.00311521/step Wall: 1113.17, 0.00311521/step, 0.129627 hours remaining, 238.578125 MB of memory in use. ENERGY: 350200 3987.0454 20351.6731 14567.1441 234.7437 -202976.5885 3044.8325 106.5435 0.0000 52047.2109 -108637.3953 299.1160 -160684.6063 -108275.6880 299.3172 45.1150 75.8197 765790.5003 -3.2364 -2.5554 PRESSURE: 350240 -439.259 -186.211 10.5746 -161.783 -61.0172 92.8793 69.4339 131.183 -69.2344 GPRESSURE: 350240 -341.394 -172.961 -50.4912 -29.3615 -7.39518 38.7027 193.934 129.837 -138.178 PRESSAVG: 350240 -225.311 -63.3463 26.4891 -33.9091 54.5754 -80.5133 94.2944 -85.9309 -16.3875 GPRESSAVG: 350240 -222.821 -62.8197 23.2202 -30.293 50.3763 -60.9373 86.0235 -87.7946 -16.9099 TIMING: 350240 CPU: 1113.3, 0.00310608/step Wall: 1113.3, 0.00310609/step, 0.129213 hours remaining, 238.578125 MB of memory in use. ENERGY: 350240 3980.8510 20390.3742 14600.3555 248.4555 -203111.2479 3029.5889 109.2709 0.0000 52141.6180 -108610.7339 299.6586 -160752.3519 -108245.7835 298.3894 -189.8369 -162.3226 766441.9284 -62.3742 -63.1182 PRESSURE: 350280 -243.383 192.714 -130.958 233.295 68.5936 -116.778 -145.267 -36.8251 -288.593 GPRESSURE: 350280 -210.234 120.111 -118.146 141.185 99.9838 -97.2896 -203.722 16.3783 -260.772 PRESSAVG: 350280 2.21722 26.9727 -117.124 63.2888 76.5989 -36.3917 -98.7456 23.8059 -18.9485 GPRESSAVG: 350280 -5.47983 36.4586 -113.511 66.6249 79.9741 -42.5435 -104.155 27.7182 -13.6851 TIMING: 350280 CPU: 1113.42, 0.00307578/step Wall: 1113.42, 0.00307578/step, 0.127918 hours remaining, 238.578125 MB of memory in use. ENERGY: 350280 3979.1564 20362.4155 14606.4997 257.0196 -203356.9390 3235.4329 114.8021 0.0000 52108.4245 -108693.1884 299.4678 -160801.6129 -108333.7995 299.3580 -154.4608 -123.6738 765125.7801 19.9559 20.2697 PRESSURE: 350320 -257.254 -200.086 -91.7439 -160.285 -294.487 17.3439 -173.339 111.19 -332.674 GPRESSURE: 350320 -203.956 -72.1783 -23.4973 -69.3226 -327.086 29.0405 -103.573 35.169 -283.125 PRESSAVG: 350320 -89.8116 65.965 36.9576 108.931 191.516 -139.463 -12.3196 -48.0216 33.6322 GPRESSAVG: 350320 -89.3471 63.0586 33.9138 106.271 195.896 -141.857 0.0808365 -46.033 29.6595 TIMING: 350320 CPU: 1113.54, 0.00314794/step Wall: 1113.54, 0.00314794/step, 0.130884 hours remaining, 238.578125 MB of memory in use. ENERGY: 350320 3991.9933 20406.6057 14581.9174 240.7055 -203204.6678 3114.2519 113.6866 0.0000 52013.2606 -108742.2467 298.9209 -160755.5073 -108383.4919 298.3841 -294.8048 -271.3889 765227.0406 45.1124 45.4027 PRESSURE: 350360 68.5227 198.979 -0.23971 207.362 95.452 -9.66172 -89.5276 20.0366 -67.534 GPRESSURE: 350360 149.079 91.4943 55.0468 213.194 118.173 -23.8524 -43.3663 -55.8978 -87.8956 PRESSAVG: 350360 -69.0222 59.7209 5.78832 81.0983 79.0336 -21.3058 -81.5597 40.1998 -27.5856 GPRESSAVG: 350360 -66.783 60.4316 8.82829 81.5404 76.242 -20.0316 -93.9817 30.8705 -28.5258 TIMING: 350360 CPU: 1113.67, 0.00308809/step Wall: 1113.67, 0.00308809/step, 0.128362 hours remaining, 238.578125 MB of memory in use. ENERGY: 350360 4010.7941 20433.6670 14510.9815 223.5995 -202908.2742 2917.0377 110.0129 0.0000 52002.7172 -108699.4641 298.8603 -160702.1814 -108353.4442 297.9675 32.1469 59.7855 764293.3086 -5.8581 -6.3556 PRESSURE: 350400 399.585 -73.1913 -55.0796 -54.5502 611.293 -19.3244 -180.935 -50.6347 -33.4726 GPRESSURE: 350400 361.184 -72.7914 -124.597 3.0584 642.298 -76.5348 -238.831 -190.886 49.1264 PRESSAVG: 350400 54.106 18.0034 16.6137 28.2447 89.2542 5.32604 -77.7896 -3.77326 47.2875 GPRESSAVG: 350400 54.6855 16.2262 12.1623 24.0739 89.6231 6.03796 -78.6055 0.394942 47.0398 TIMING: 350400 CPU: 1113.79, 0.0031183/step Wall: 1113.79, 0.0031183/step, 0.129583 hours remaining, 238.578125 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: 350400 3926.2848 20387.7792 14638.8296 223.8896 -203356.2082 3259.5682 122.5899 0.0000 52122.2336 -108675.0332 299.5472 -160797.2669 -108306.6079 298.6052 325.8016 350.8696 762245.3144 63.5492 63.7828 PRESSURE: 350440 194.882 58.3367 -83.5471 63.8978 68.4215 -41.3144 -222.502 -108.42 8.45437 GPRESSURE: 350440 249.303 93.8605 -82.1363 53.7452 66.6834 -50.6991 -192.867 -69.1558 11.6228 PRESSAVG: 350440 56.3221 -112.989 -11.225 -105.83 20.0482 29.0766 -146.484 -23.2296 44.2369 GPRESSAVG: 350440 52.3387 -114.116 -4.33401 -106.818 16.8909 18.6119 -145.957 -13.7458 49.5421 TIMING: 350440 CPU: 1113.92, 0.00310519/step Wall: 1113.92, 0.00310519/step, 0.129004 hours remaining, 238.578125 MB of memory in use. ENERGY: 350440 4018.9634 20339.3864 14569.6559 239.2998 -203135.9917 3053.6005 107.2364 0.0000 52147.3896 -108660.4598 299.6918 -160807.8494 -108302.2942 298.5762 90.5859 109.2031 762643.6307 40.2024 39.5906 PRESSURE: 350480 214.273 -42.3949 221.946 -33.7657 78.578 145.264 90.1571 87.9641 -177.794 GPRESSURE: 350480 150.312 42.3116 168.757 9.60012 129.861 37.2227 42.846 100.799 -75.7661 PRESSAVG: 350480 1.32475 -24.088 158.788 -7.75018 -10.3214 115.153 17.1304 40.6075 -19.6987 GPRESSAVG: 350480 3.99866 -14.9464 150.155 -4.61378 -11.4149 113.606 22.6184 34.8482 -20.3984 TIMING: 350480 CPU: 1114.04, 0.0031157/step Wall: 1114.04, 0.0031157/step, 0.129405 hours remaining, 238.578125 MB of memory in use. ENERGY: 350480 3927.5781 20458.0724 14589.5360 241.1499 -203160.2451 3117.6232 108.6821 0.0000 52027.0069 -108690.5966 298.9999 -160717.6035 -108325.3959 299.3755 38.3522 68.1357 762803.5403 -9.5651 -9.2716 PRESSURE: 350520 -235.4 212.082 -128.443 184.738 159.803 -163.367 -235.458 -240.556 -119.506 GPRESSURE: 350520 -167.188 61.7362 -185.535 241.25 154.175 -79.7253 -242.136 -296.132 -113.097 PRESSAVG: 350520 -74.3467 44.265 63.2796 30.2565 34.9191 87.5288 -56.6259 30.3011 5.56367 GPRESSAVG: 350520 -74.6445 25.7877 63.7448 34.123 37.1912 101.667 -54.8137 41.7706 2.70911 TIMING: 350520 CPU: 1114.16, 0.00308073/step Wall: 1114.16, 0.00308073/step, 0.127919 hours remaining, 238.578125 MB of memory in use. ENERGY: 350520 3945.3064 20535.1615 14613.7546 235.8254 -203397.2081 3240.9998 108.7599 0.0000 52051.2614 -108666.1390 299.1393 -160717.4004 -108308.5926 298.9453 -65.0347 -42.0367 763136.4321 -11.2880 -11.5814 PRESSURE: 350560 -6.21737 95.252 -33.7895 7.7621 -117.241 -31.2522 -130.05 -121.711 -185.489 GPRESSURE: 350560 -28.9433 170.776 -79.6617 37.6618 -53.1699 18.3118 -118.765 -76.3742 -141.377 PRESSAVG: 350560 74.1219 124.68 81.1585 65.4281 54.6772 -15.3559 -19.2746 -105.343 -67.7213 GPRESSAVG: 350560 66.766 131.168 85.0793 73.0222 59.3267 -27.3447 -32.5679 -113.346 -63.7596 TIMING: 350560 CPU: 1114.29, 0.00311737/step Wall: 1114.29, 0.00311737/step, 0.129406 hours remaining, 238.578125 MB of memory in use. ENERGY: 350560 4016.1919 20562.6388 14540.5138 248.9161 -203345.9222 3217.9100 110.0903 0.0000 52043.5028 -108606.1583 299.0947 -160649.6611 -108249.2036 299.4277 -102.9825 -74.4966 763192.7623 20.3593 20.7777 PRESSURE: 350600 -286.883 101.528 32.3744 -1.42586 133.028 -47.4021 3.27088 -171.643 -246.907 GPRESSURE: 350600 -190.547 14.042 59.9854 -18.324 98.5973 -63.1394 -16.7141 -179.475 -235.46 PRESSAVG: 350600 -76.4299 79.9107 63.5708 -21.7472 23.3393 21.9711 -1.95431 -79.8355 17.9795 GPRESSAVG: 350600 -64.0028 87.7355 62.7242 -36.7376 15.2202 31.7247 13.5139 -83.6063 14.7941 TIMING: 350600 CPU: 1114.41, 0.00314141/step Wall: 1114.41, 0.00314141/step, 0.130369 hours remaining, 238.578125 MB of memory in use. ENERGY: 350600 4022.5603 20368.3190 14645.2243 245.3728 -203101.1933 3082.6214 110.6064 0.0000 51907.0643 -108719.4247 298.3106 -160626.4890 -108353.0836 298.9311 -133.5875 -109.1368 764713.3648 -11.7037 -11.3295 PRESSURE: 350640 191.377 76.5707 -260.237 -13.4799 176.616 229.552 -199.934 155.147 32.735 GPRESSURE: 350640 207.377 232.597 -327.935 -11.9811 201.569 205.422 -137.207 106.268 86.5749 PRESSAVG: 350640 48.1226 71.404 6.17418 -30.2186 41.6573 21.3695 31.3177 -80.172 -18.3486 GPRESSAVG: 350640 43.5955 78.6748 8.46897 -39.9394 48.3132 12.9882 33.4028 -79.9005 -22.9942 TIMING: 350640 CPU: 1114.54, 0.0031084/step Wall: 1114.54, 0.0031084/step, 0.128964 hours remaining, 238.578125 MB of memory in use. ENERGY: 350640 3964.6537 20365.4520 14565.5731 281.4632 -203524.3233 3417.7871 118.2535 0.0000 52121.9321 -108689.2087 299.5455 -160811.1408 -108317.1961 298.7444 133.5760 165.1736 763309.1454 23.8104 22.9715 PRESSURE: 350680 -120.448 -133.875 -129.112 -142.708 47.1852 92.8131 -32.1319 47.9288 9.87218 GPRESSURE: 350680 -5.48064 -278.282 -106.841 -140.992 -4.89255 89.4127 -33.144 -63.4169 20.1786 PRESSAVG: 350680 -68.9811 5.00143 -117.892 -40.045 41.0391 116.672 -34.1151 45.7907 -15.0416 GPRESSAVG: 350680 -68.4617 -11.93 -112.729 -23.1997 40.7127 124.648 -55.6974 47.0456 -12.5163 TIMING: 350680 CPU: 1114.66, 0.00311641/step Wall: 1114.66, 0.00311641/step, 0.129262 hours remaining, 238.578125 MB of memory in use. ENERGY: 350680 4016.2884 20496.5581 14659.6662 243.3663 -202950.2772 2944.9143 118.6577 0.0000 51751.7127 -108719.1134 297.4178 -160470.8262 -108375.0529 298.1019 -21.1301 3.2685 764728.6306 -14.3279 -13.4217 PRESSURE: 350720 -157.52 -206.846 -176.131 -146.157 -403.518 101.797 -103.22 102.695 -27.5699 GPRESSURE: 350720 -205.715 -128.457 -120.947 -108.367 -336.53 81.6241 -88.578 122.4 26.3943 PRESSAVG: 350720 -91.6015 -101.597 -95.333 -67.5228 51.5142 -25.0154 -7.99483 -38.4938 -2.67519 GPRESSAVG: 350720 -96.38 -99.5716 -101.597 -70.5061 58.5278 -22.527 9.65209 -37.4784 -5.26464 TIMING: 350720 CPU: 1114.79, 0.00308352/step Wall: 1114.79, 0.00308352/step, 0.127863 hours remaining, 238.578125 MB of memory in use. ENERGY: 350720 4004.9522 20589.5865 14599.7197 247.0914 -202660.9567 2690.0075 112.1180 0.0000 51832.0427 -108585.4386 297.8795 -160417.4813 -108228.1705 298.2400 -196.2028 -171.9504 765870.7871 -14.2542 -14.3723 PRESSURE: 350760 -516.064 -171.509 -151.997 -87.8615 -310.639 -71.4217 -124.363 -24.6138 131.843 GPRESSURE: 350760 -402.174 -97.3978 -156.532 -145.113 -317.79 -64.0207 -83.8653 65.644 123.685 PRESSAVG: 350760 -46.4309 -86.3958 -145.052 -9.42117 6.08158 155.603 -101.105 176.92 17.0199 GPRESSAVG: 350760 -42.5288 -80.2507 -140.934 -9.33369 -1.60859 145.428 -99.6856 173.693 22.9997 TIMING: 350760 CPU: 1114.91, 0.00312647/step Wall: 1114.91, 0.00312647/step, 0.12961 hours remaining, 238.578125 MB of memory in use. ENERGY: 350760 3991.1844 20428.1646 14617.8009 246.6995 -202866.6488 2886.6066 118.7260 0.0000 51949.9689 -108627.4979 298.5572 -160577.4667 -108272.4551 298.4890 -231.6199 -198.7598 764545.4643 -7.7765 -7.0459 PRESSURE: 350800 -219.466 -68.4998 49.5231 -25.3492 -66.0891 74.3254 28.5404 49.387 -330.344 GPRESSURE: 350800 -275.154 -34.2091 29.7555 -27.4272 43.6931 87.146 -108.356 27.9086 -313.451 PRESSAVG: 350800 -81.5291 -98.4754 -85.2865 -37.1759 30.7703 -74.8785 -69.2996 -47.9966 24.6669 GPRESSAVG: 350800 -78.8493 -101.473 -90.9804 -38.0297 31.3861 -71.7439 -77.8754 -49.5161 20.791 TIMING: 350800 CPU: 1115.04, 0.00311794/step Wall: 1115.04, 0.00311794/step, 0.129221 hours remaining, 238.578125 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: 350800 3954.3431 20511.9753 14696.2466 247.0794 -202851.5926 2867.4373 114.7621 0.0000 51800.0901 -108659.6587 297.6958 -160459.7488 -108308.2690 298.8063 -205.2997 -181.6375 764952.4118 -8.6973 -8.8907 PRESSURE: 350840 -817.156 -24.9351 120.732 -4.19418 133.245 -112.088 -11.8158 -138.022 -191.022 GPRESSURE: 350840 -649.114 31.8781 146.794 46.6738 102.459 -37.7283 -100.433 -151.678 -230.051 PRESSAVG: 350840 -169.256 -85.8507 90.1005 -52.0627 82.9226 -13.216 13.7649 -55.2858 -11.7117 GPRESSAVG: 350840 -169.065 -79.9541 92.0531 -49.3018 81.5562 -7.21365 22.9751 -47.5876 -11.5695 TIMING: 350840 CPU: 1115.16, 0.00308803/step Wall: 1115.16, 0.00308803/step, 0.127947 hours remaining, 238.578125 MB of memory in use. ENERGY: 350840 3968.9384 20417.6393 14634.4865 243.3344 -202776.4175 2869.5057 115.5537 0.0000 51884.0702 -108642.8893 298.1785 -160526.9595 -108277.7050 298.5296 -291.6445 -258.9019 765711.2817 -32.6817 -33.0261 PRESSURE: 350880 -119.503 267.574 239.889 266.321 -87.693 157.418 51.1129 154.209 -129.325 GPRESSURE: 350880 -68.9199 250.613 174.49 192.346 -150.964 79.3909 206.758 43.6334 -49.2785 PRESSAVG: 350880 -55.517 66.6569 79.4752 66.6074 129.751 -6.58024 -91.9137 -4.55022 -2.53453 GPRESSAVG: 350880 -60.9489 55.845 80.5464 66.6697 134.804 -6.94553 -97.7335 -15.625 -0.802681 TIMING: 350880 CPU: 1115.28, 0.00309766/step Wall: 1115.28, 0.00309766/step, 0.128312 hours remaining, 238.578125 MB of memory in use. ENERGY: 350880 3982.6351 20362.1269 14626.7198 269.0439 -202903.0488 3029.1787 120.1053 0.0000 51786.8949 -108726.3443 297.6200 -160513.2392 -108360.3125 298.0635 -112.1738 -89.7207 765509.7382 23.8998 24.3508 PRESSURE: 350920 162.127 -61.4295 88.1121 -66.5964 -410.576 -13.0077 -84.3403 18.3893 -46.4528 GPRESSURE: 350920 176.731 -58.9438 220.965 81.9529 -312.73 108.135 -90.9001 36.2405 -54.8747 PRESSAVG: 350920 15.0021 3.59955 159.953 2.19479 -46.915 -35.0142 -22.1713 -25.0855 7.50986 GPRESSAVG: 350920 18.3295 17.8189 163.905 2.03659 -48.6192 -32.6842 -16.2616 -11.0948 4.46729 TIMING: 350920 CPU: 1115.41, 0.00309139/step Wall: 1115.41, 0.00309139/step, 0.128018 hours remaining, 238.578125 MB of memory in use. ENERGY: 350920 3909.2213 20389.4554 14533.4252 252.6662 -202606.1327 2816.5525 117.0431 0.0000 51915.1788 -108672.5900 298.3572 -160587.7688 -108304.3203 298.0108 -98.3006 -63.6246 765456.4834 -8.1343 -8.6075 PRESSURE: 350960 -92.2238 -104.647 218.082 -104.171 -211.579 -249.435 120.816 -204.891 15.1426 GPRESSURE: 350960 -67.1029 -105.197 314.566 -99.0105 -158.701 -281.675 0.5834 -203.202 -2.55226 PRESSAVG: 350960 -70.4404 -5.615 166.365 -6.45335 -44.9198 -55.3503 22.8692 -16.1168 6.67189 GPRESSAVG: 350960 -73.3482 -16.3602 162.626 -9.25394 -39.8231 -66.0962 15.885 -21.4561 5.67328 TIMING: 350960 CPU: 1115.53, 0.00309147/step Wall: 1115.53, 0.00309147/step, 0.127987 hours remaining, 238.578125 MB of memory in use. ENERGY: 350960 3982.8403 20492.7322 14612.3665 250.8537 -203159.4494 3071.2894 115.0801 0.0000 52069.4156 -108564.8715 299.2436 -160634.2871 -108211.7439 299.0559 -96.2202 -76.1187 765281.5229 -36.2294 -35.8327 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: 351000 -702.601 -7.31316 155.472 14.4424 96.7873 56.4587 139.937 127.811 33.2013 GPRESSURE: 351000 -618.409 92.7525 188.081 20.8639 124.836 67.0521 50.663 117.217 6.4953 PRESSAVG: 351000 -152.39 58.8231 149.914 74.0252 145.161 -66.4493 105.137 -11.1787 32.3521 GPRESSAVG: 351000 -148.648 58.1335 153.129 76.1332 137.744 -57.2897 95.9502 -18.0809 34.3503 TIMING: 351000 CPU: 1115.71, 0.00443939/step Wall: 1115.71, 0.00443939/step, 0.183741 hours remaining, 238.703125 MB of memory in use. ENERGY: 351000 3962.9059 20500.9100 14550.0517 243.4925 -202762.6933 2946.7273 115.1333 0.0000 51868.6137 -108574.8589 298.0896 -160443.4726 -108211.3998 298.8287 -190.8708 -162.3594 766597.0162 8.3743 7.8155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 351000 PRESSURE: 351040 -311.758 -56.6089 -110.594 -65.3618 99.4097 100.292 -13.8916 138.51 -44.7417 GPRESSURE: 351040 -271.776 -81.9368 -160.15 -127.304 113.943 47.4571 -40.032 115.013 -30.2086 PRESSAVG: 351040 -31.0182 -89.6224 -20.8838 -78.7989 23.2134 33.5692 28.2916 95.9252 2.56226 GPRESSAVG: 351040 -38.471 -85.0392 -23.2082 -78.4816 34.1169 30.2711 41.5537 98.9493 -0.554784 TIMING: 351040 CPU: 1115.85, 0.00347287/step Wall: 1115.85, 0.00347287/step, 0.1437 hours remaining, 238.703125 MB of memory in use. ENERGY: 351040 3961.1704 20536.5036 14569.0681 228.0870 -203048.5651 3107.2874 110.7832 0.0000 51969.4361 -108566.2292 298.6691 -160535.6654 -108209.7122 298.7395 -85.6968 -62.6804 765942.8148 -1.7475 -1.6363 PRESSURE: 351080 -75.7744 33.831 95.1078 -13.9155 -201.442 -124.702 127.739 -128.006 -178.567 GPRESSURE: 351080 -68.8347 1.27964 172.065 12.3006 -114.575 -45.8613 255.388 -97.1188 -194.119 PRESSAVG: 351080 19.7288 -72.6903 -122.384 -100.243 66.3026 -39.7692 -55.5099 -35.67 9.27192 GPRESSAVG: 351080 24.4205 -76.3415 -119.552 -97.74 55.2042 -41.6983 -59.5408 -38.8925 13.8387 TIMING: 351080 CPU: 1115.97, 0.00308788/step Wall: 1115.97, 0.00308788/step, 0.127736 hours remaining, 238.703125 MB of memory in use. ENERGY: 351080 3950.4240 20444.4422 14609.2080 259.3629 -202892.6016 2932.0971 119.8388 0.0000 52015.2591 -108561.9695 298.9324 -160577.2286 -108197.8713 299.0506 -151.9278 -125.8430 765982.0029 31.7678 31.1545 PRESSURE: 351120 -260.109 38.3321 -17.4192 -6.47359 -131.883 264.739 -10.1356 237.439 214.608 GPRESSURE: 351120 -206.529 65.2369 42.3353 -124.066 -45.8229 224.625 -137.044 253.565 159.091 PRESSAVG: 351120 -64.3246 19.5913 -31.1848 -43.9147 -33.5682 -26.0871 -8.25425 -37.7311 -48.3914 GPRESSAVG: 351120 -72.9039 22.3022 -31.2347 -39.7393 -29.6728 -17.191 -9.57137 -29.9786 -42.6253 TIMING: 351120 CPU: 1116.1, 0.00308875/step Wall: 1116.1, 0.00308875/step, 0.127737 hours remaining, 238.703125 MB of memory in use. ENERGY: 351120 3946.9812 20495.0787 14630.2266 234.5639 -202726.9167 2869.4512 115.6961 0.0000 51793.2302 -108641.6887 297.6564 -160434.9190 -108289.1890 298.1057 -59.1280 -31.0869 766761.0063 -48.7614 -48.4007 PRESSURE: 351160 -19.1058 -29.5092 78.1828 -40.6691 374.376 -11.1462 39.6891 -67.9657 267.154 GPRESSURE: 351160 0.84072 -0.21701 12.7052 -119.8 503.864 -52.9535 17.711 -18.8511 219.24 PRESSAVG: 351160 -93.9734 47.5192 -42.3511 31.3896 21.8738 76.5148 -58.0002 26.4846 23.3198 GPRESSAVG: 351160 -86.0868 43.7671 -44.5807 15.1028 21.8882 64.5791 -57.7153 21.3055 14.7663 TIMING: 351160 CPU: 1116.22, 0.00308595/step Wall: 1116.22, 0.00308595/step, 0.127587 hours remaining, 238.703125 MB of memory in use. ENERGY: 351160 3960.3967 20444.6286 14673.3688 235.5835 -203345.7116 3236.8944 110.4124 0.0000 52016.7637 -108667.6635 298.9411 -160684.4272 -108317.8966 298.6232 207.4749 241.3148 765880.1799 -16.2599 -16.4774 PRESSURE: 351200 -50.6145 117.847 -142.154 106.361 -470.771 -145.541 -145.15 -175.309 -164.707 GPRESSURE: 351200 -22.8358 143.809 -199.01 128.111 -399.601 -58.4368 1.19074 -147.908 -196.668 PRESSAVG: 351200 -2.06593 -2.65424 -9.24866 -16.4006 112.05 -16.075 -34.8273 -34.4093 -34.0297 GPRESSAVG: 351200 -3.83002 2.76655 -11.6676 -9.48074 109.508 -13.7283 -27.6117 -24.6978 -29.7511 TIMING: 351200 CPU: 1116.34, 0.00310358/step Wall: 1116.34, 0.00310358/step, 0.128281 hours remaining, 238.703125 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: 351200 3966.3204 20411.4429 14644.6219 242.7109 -203313.3534 3266.8777 109.4123 0.0000 51987.3225 -108684.6448 298.7719 -160671.9674 -108326.7546 298.9167 -228.6977 -206.3684 767724.6861 25.3182 25.3090 PRESSURE: 351240 -471.389 58.255 -90.5781 29.6242 -299.294 142.236 -32.3947 86.7726 -773.815 GPRESSURE: 351240 -482.022 31.6158 -154.585 -73.0963 -267.552 175.331 21.6074 19.5952 -726.367 PRESSAVG: 351240 -12.76 22.9209 -18.7555 6.36719 -43.1031 9.51033 8.16008 -47.3871 -64.8298 GPRESSAVG: 351240 -14.5606 11.0192 -11.1492 13.7995 -39.9592 1.2078 1.71547 -51.6938 -68.1721 TIMING: 351240 CPU: 1116.47, 0.00311003/step Wall: 1116.47, 0.00311003/step, 0.128513 hours remaining, 238.703125 MB of memory in use. ENERGY: 351240 4002.6298 20419.5764 14598.6169 244.7728 -202929.0168 2906.2102 113.2062 0.0000 51987.1326 -108656.8719 298.7708 -160644.0045 -108295.2307 298.3167 -514.8327 -491.9806 767716.8671 -40.2310 -40.8973 PRESSURE: 351280 -141.482 29.3904 -135.4 -0.798486 205.719 -53.4485 -59.2086 -64.015 96.8957 GPRESSURE: 351280 -101.97 165.634 -70.1393 -7.88431 283.189 -25.4277 -116.438 -28.8412 69.9309 PRESSAVG: 351280 -5.68628 43.2937 -123.259 8.11174 55.2946 30.1343 -57.1917 2.30756 12.1496 GPRESSAVG: 351280 -8.27209 52.6749 -128.526 -2.41734 59.1874 40.8493 -56.7232 3.65929 12.0328 TIMING: 351280 CPU: 1116.59, 0.00311686/step Wall: 1116.59, 0.00311686/step, 0.128761 hours remaining, 238.703125 MB of memory in use. ENERGY: 351280 3951.5371 20307.0000 14564.7325 264.1159 -203199.0295 3136.9937 108.3843 0.0000 52227.4108 -108638.8553 300.1516 -160866.2661 -108264.0904 299.2932 53.7108 83.7167 766560.9444 20.5860 20.9827 PRESSURE: 351320 -189.804 -35.1881 -366.94 -26.6491 10.6074 -109.991 -267.552 -133.098 111.633 GPRESSURE: 351320 -72.0588 -56.3368 -320.292 -74.7379 20.9113 -11.8866 -350.052 -73.0966 74.3685 PRESSAVG: 351320 -15.0755 4.9813 -269.613 -6.1439 26.0284 23.7273 -181.374 -2.00096 48.1727 GPRESSAVG: 351320 -9.56224 9.65854 -268.594 2.18143 24.9482 20.6209 -177.754 -7.0377 43.1729 TIMING: 351320 CPU: 1116.72, 0.00309892/step Wall: 1116.72, 0.00309892/step, 0.127985 hours remaining, 238.703125 MB of memory in use. ENERGY: 351320 3973.7072 20432.8011 14639.0390 230.2363 -203189.9822 3252.3019 117.6706 0.0000 52030.6683 -108513.5578 299.0210 -160544.2261 -108152.9599 299.0117 -22.5210 7.7403 767017.5128 19.7086 19.5196 PRESSURE: 351360 86.7775 132.353 101.225 183.909 -115.895 -29.1408 116.747 -24.279 267.325 GPRESSURE: 351360 76.1144 167.51 52.3987 182.584 -38.7362 17.6427 129.327 19.5561 292.998 PRESSAVG: 351360 54.387 -18.4317 -152.285 15.3662 -50.923 -3.7947 -94.0491 -5.71288 -25.4566 GPRESSAVG: 351360 47.7271 -26.9398 -150.887 8.75886 -49.2677 -4.74382 -100.556 -1.11329 -19.0497 TIMING: 351360 CPU: 1116.84, 0.00309845/step Wall: 1116.84, 0.00309845/step, 0.127932 hours remaining, 238.703125 MB of memory in use. ENERGY: 351360 3955.6057 20478.7146 14559.7603 245.1625 -202768.2313 3132.7139 111.3993 0.0000 51723.1984 -108561.6768 297.2539 -160284.8752 -108208.1394 298.1839 79.4026 110.1256 766633.8788 -7.3308 -6.8634 PRESSURE: 351400 -28.8709 -70.7461 92.0525 9.36825 345.623 259.77 60.7059 253.488 318.775 GPRESSURE: 351400 120.706 -112.204 6.95059 35.3176 247.714 158.358 31.3949 124.034 346.55 PRESSAVG: 351400 -108.798 -64.3705 -75.5803 -1.08554 30.6863 -83.0167 -84.9403 -82.7508 32.5513 GPRESSAVG: 351400 -98.6513 -59.8813 -84.0054 -0.0524322 24.3989 -80.2372 -77.0741 -85.5359 28.7224 TIMING: 351400 CPU: 1116.96, 0.00308683/step Wall: 1116.96, 0.00308683/step, 0.127417 hours remaining, 238.703125 MB of memory in use. ENERGY: 351400 3915.2730 20421.4097 14603.6674 248.3262 -203220.4668 3311.8137 117.3560 0.0000 51992.4357 -108610.1851 298.8012 -160602.6208 -108244.5060 298.0481 211.8425 238.3231 765365.4383 -15.1869 -15.1767 PRESSURE: 351440 -224.742 -43.6395 -182.934 20.7649 -176.136 -54.5511 -234.7 -17.2822 3.81723 GPRESSURE: 351440 -237.964 -58.0313 -174.184 22.1766 -115.174 -29.322 -185.173 -5.63123 41.8542 PRESSAVG: 351440 50.0895 -20.3226 -42.587 63.8509 -9.29967 71.308 -86.404 86.6824 52.3384 GPRESSAVG: 351440 38.1554 -23.4474 -42.9409 70.0049 -5.31275 74.9209 -93.1947 85.6708 58.4656 TIMING: 351440 CPU: 1117.09, 0.00309107/step Wall: 1117.09, 0.00309107/step, 0.127558 hours remaining, 238.703125 MB of memory in use. ENERGY: 351440 3990.6403 20509.7365 14653.4007 279.4924 -202750.0221 2904.6193 119.9460 0.0000 51678.1425 -108614.0444 296.9950 -160292.1869 -108251.9862 298.9082 -132.3535 -103.7613 765931.9008 31.0427 30.4361 PRESSURE: 351480 -376.891 188.53 99.3111 202.81 63.4661 2.8904 79.3433 86.2377 -49.5641 GPRESSURE: 351480 -200.76 54.7972 163.812 150.366 -29.5784 -36.0908 -52.8826 132.492 -72.3553 PRESSAVG: 351480 -30.7149 -74.0476 24.187 -41.8539 52.1586 29.9562 -13.1379 79.8939 -30.5252 GPRESSAVG: 351480 -21.857 -73.2595 30.2811 -48.0023 47.3591 22.9081 -10.9991 80.3236 -34.5719 TIMING: 351480 CPU: 1117.21, 0.00310214/step Wall: 1117.21, 0.00310214/step, 0.127981 hours remaining, 238.703125 MB of memory in use. ENERGY: 351480 4014.0091 20492.4369 14689.8936 258.0161 -203284.9761 3062.5394 118.7319 0.0000 51929.0310 -108720.3181 298.4369 -160649.3491 -108360.3284 298.4652 -120.9963 -100.8980 765489.4567 -3.0272 -3.0233 PRESSURE: 351520 -502.482 91.1703 -30.7055 79.3481 -535.136 -78.311 -32.4066 5.68815 -312.417 GPRESSURE: 351520 -538.662 158.338 -69.3633 134.804 -421.42 -37.7384 17.5833 96.0096 -317.973 PRESSAVG: 351520 -55.4083 171.275 -74.661 162.56 -5.98523 -78.1582 -72.6262 15.6852 17.6682 GPRESSAVG: 351520 -58.4753 164.63 -77.4664 176.785 3.03483 -74.4841 -70.4247 14.9641 12.5143 TIMING: 351520 CPU: 1117.34, 0.00311564/step Wall: 1117.34, 0.00311564/step, 0.128503 hours remaining, 238.703125 MB of memory in use. ENERGY: 351520 4038.1597 20509.2841 14667.2733 253.5308 -202707.8227 2691.7682 119.3171 0.0000 51711.5962 -108716.8933 297.1873 -160428.4895 -108358.6125 298.6619 -450.0114 -426.0182 766874.5526 -14.5751 -14.3087 PRESSURE: 351560 -49.994 -23.3824 -151.971 20.8867 344.757 -80.4525 -248.237 -71.3159 40.5097 GPRESSURE: 351560 54.1234 -139.897 -195.986 54.566 298.764 -128.435 -140.971 -77.3993 59.9023 PRESSAVG: 351560 32.2069 -44.2905 -52.0198 -25.7572 81.4887 -132.079 -100.984 -76.4571 4.57869 GPRESSAVG: 351560 37.5457 -29.6813 -43.3811 -34.2463 69.2398 -132.052 -94.0429 -68.3642 12.4517 TIMING: 351560 CPU: 1117.46, 0.00310054/step Wall: 1117.46, 0.00310055/step, 0.127846 hours remaining, 238.703125 MB of memory in use. ENERGY: 351560 3957.6022 20488.4381 14664.4187 242.7741 -203115.2681 3138.8101 119.1593 0.0000 51794.0195 -108710.0463 297.6609 -160504.0657 -108348.5501 298.2035 111.7576 137.5965 766302.4402 39.4248 39.7457 PRESSURE: 351600 147.125 -77.9505 165.779 -8.98121 -187.567 -105.753 8.05859 -173.702 -89.4998 GPRESSURE: 351600 231.439 -148.255 137.891 55.045 -160.285 -140.283 -4.35729 -141.01 -122.37 PRESSAVG: 351600 58.8841 22.4533 121.261 81.7347 -125.848 -46.2622 -3.88054 -87.0746 -15.2639 GPRESSAVG: 351600 52.8566 12.4266 114.936 76.6706 -121.948 -50.3665 -16.6184 -89.709 -12.5754 TIMING: 351600 CPU: 1117.58, 0.0031118/step Wall: 1117.58, 0.0031118/step, 0.128275 hours remaining, 238.703125 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: 351600 4103.8060 20243.6590 14596.3119 248.4004 -203139.9888 3077.2377 116.3821 0.0000 52029.8473 -108724.3445 299.0162 -160754.1918 -108356.4976 298.7482 -43.3138 -17.0722 767309.2273 -27.4093 -27.2221 PRESSURE: 351640 -242.716 2.93471 28.8844 66.0336 -127.772 23.1816 -132.837 -75.2539 -47.5677 GPRESSURE: 351640 -226.306 73.6297 -31.807 -24.698 -55.6459 67.5731 -93.9903 -158.743 -63.5454 PRESSAVG: 351640 -1.33188 -50.9861 32.8528 16.7435 -74.8682 -4.75416 -122.101 -97.5211 -20.4147 GPRESSAVG: 351640 -1.86062 -48.3906 35.5625 20.174 -63.8104 -1.45597 -119.445 -99.8358 -31.9034 TIMING: 351640 CPU: 1117.71, 0.00311181/step Wall: 1117.71, 0.0031118/step, 0.128241 hours remaining, 238.703125 MB of memory in use. ENERGY: 351640 3963.5392 20321.2695 14605.2867 242.1116 -203112.9699 3089.0885 114.1651 0.0000 52003.8427 -108773.6666 298.8668 -160777.5094 -108414.9310 297.9491 -139.3517 -115.1658 767006.6797 -32.2049 -32.5248 PRESSURE: 351680 -64.5678 226.767 274.134 275.606 -165.496 -194.292 185.761 -222.806 -186.507 GPRESSURE: 351680 34.5763 119.096 312.212 241.032 -145.165 -198.638 243.251 -137.766 -221.742 PRESSAVG: 351680 34.6424 -13.5509 117.038 45.2528 -25.7497 -16.776 -20.4202 -84.8907 39.9896 GPRESSAVG: 351680 34.8847 -14.2234 118.856 49.7046 -32.8265 -16.1871 -20.2762 -84.2263 48.0165 TIMING: 351680 CPU: 1117.83, 0.0030769/step Wall: 1117.83, 0.0030769/step, 0.126768 hours remaining, 238.703125 MB of memory in use. ENERGY: 351680 4030.6942 20359.8265 14534.9573 245.0405 -202881.6389 3031.3819 115.3541 0.0000 51770.0221 -108794.3623 297.5230 -160564.3844 -108435.1197 297.9682 -138.8569 -110.7771 765232.2384 16.2941 16.6916 PRESSURE: 351720 -159.444 -275.254 -47.1484 -215.979 -273.975 -192.057 -73.6488 -174.239 223.47 GPRESSURE: 351720 -124.047 -250.284 -19.2075 -152.172 -301.941 -195.406 30.2258 -97.7984 308.971 PRESSAVG: 351720 -24.3611 -65.7834 -37.9932 -18.0643 92.897 -105.084 -95.7184 -90.6092 117.576 GPRESSAVG: 351720 -18.7401 -72.8207 -42.5606 -12.8508 90.6067 -107.404 -77.0196 -87.7014 113.624 TIMING: 351720 CPU: 1117.96, 0.00310069/step Wall: 1117.96, 0.0031007/step, 0.127714 hours remaining, 238.703125 MB of memory in use. ENERGY: 351720 3967.3832 20504.8486 14588.4821 251.4129 -202911.9911 2922.1600 112.6919 0.0000 51833.9501 -108731.0622 297.8904 -160565.0123 -108377.8126 297.7940 -69.9833 -39.0058 764424.6556 62.0373 61.8302 PRESSURE: 351760 -420.562 157.331 -63.0307 194.817 -190.475 -188.753 -7.15698 -199.384 105.847 GPRESSURE: 351760 -306.915 188.487 -104.6 59.1728 -204.174 -164.866 -35.956 -336.942 77.058 PRESSAVG: 351760 108.676 18.3099 -23.0072 74.2064 91.315 -18.712 -5.54649 -13.6402 24.4294 GPRESSAVG: 351760 107.656 20.711 -25.7703 60.4098 88.1473 -21.0428 -15.395 -21.088 28.4951 TIMING: 351760 CPU: 1118.08, 0.00312963/step Wall: 1118.08, 0.00312963/step, 0.128871 hours remaining, 238.703125 MB of memory in use. ENERGY: 351760 3975.1156 20352.5814 14696.5335 221.5371 -203166.6948 3165.9360 112.2523 0.0000 51956.4591 -108686.2798 298.5945 -160642.7390 -108323.2897 298.3206 -168.3964 -144.6768 764595.6922 74.8067 74.7662 PRESSURE: 351800 127.216 55.829 2.6142 50.6355 189.988 31.8271 40.2392 55.8456 129.919 GPRESSURE: 351800 142.94 20.1184 -52.8445 74.897 282.056 74.9469 61.8139 -155.907 104.337 PRESSAVG: 351800 9.76357 47.7514 -70.0322 60.7397 -60.0211 -13.4926 -6.86999 8.26025 -2.20258 GPRESSAVG: 351800 7.18161 49.6301 -66.2567 61.5583 -57.362 -7.56137 -18.688 17.5211 -2.35537 TIMING: 351800 CPU: 1118.21, 0.00313612/step Wall: 1118.21, 0.00313612/step, 0.129104 hours remaining, 238.703125 MB of memory in use. ENERGY: 351800 3876.0707 20575.2040 14683.9407 245.1008 -203050.5958 3000.1938 115.6703 0.0000 51770.4984 -108783.9172 297.5258 -160554.4156 -108427.2204 298.0072 149.0408 176.4440 764451.5827 -17.4867 -17.5119 PRESSURE: 351840 202.115 128.074 -40.3578 90.0862 185.217 63.1735 -16.8704 86.3928 469.255 GPRESSURE: 351840 290.74 84.3827 22.796 71.092 246.419 61.1735 -18.6559 143.023 408.994 PRESSAVG: 351840 39.5627 36.0448 -132.008 19.3548 -50.7183 -61.0221 -107.847 -48.0246 18.1922 GPRESSAVG: 351840 37.9622 34.9412 -123.882 27.293 -49.8666 -65.3097 -100.585 -50.3791 18.8518 TIMING: 351840 CPU: 1118.33, 0.0030933/step Wall: 1118.33, 0.00309329/step, 0.127306 hours remaining, 238.703125 MB of memory in use. ENERGY: 351840 4009.5553 20271.5814 14734.3712 252.8351 -203448.7514 3403.5925 116.1500 0.0000 51926.3001 -108734.3657 298.4212 -160660.6658 -108375.1734 298.1141 285.5291 315.3843 763791.5218 2.3455 2.3158 PRESSURE: 351880 158.094 43.1814 -31.2167 -4.92666 -63.4218 -81.507 -8.77287 -56.7298 -261.158 GPRESSURE: 351880 167.387 115.78 -59.0969 17.119 -43.6931 -88.1983 -65.4838 -124.736 -204.419 PRESSAVG: 351880 -8.75735 37.0718 -0.565295 -21.5022 4.74611 -128.683 27.2889 -110.876 16.2655 GPRESSAVG: 351880 -1.17489 40.5025 -5.17544 -15.7172 -0.0186011 -127.342 27.0078 -109.935 13.9349 TIMING: 351880 CPU: 1118.46, 0.00313956/step Wall: 1118.46, 0.00313956/step, 0.129175 hours remaining, 238.703125 MB of memory in use. ENERGY: 351880 3990.6324 20502.2490 14609.5197 246.1805 -203224.4880 3143.3475 106.9617 0.0000 51835.8711 -108789.7261 297.9015 -160625.5973 -108433.6908 298.7875 -55.4955 -26.9085 763655.8569 4.0848 4.2471 PRESSURE: 351920 -97.7674 199.573 -190.022 173.57 -173.317 5.36682 -125.904 -51.6132 -361.997 GPRESSURE: 351920 -131.418 237.496 -153.448 -48.2534 -157.806 -16.5345 -214.636 -132.43 -279.107 PRESSAVG: 351920 -10.2128 16.4522 -78.5269 -20.6242 -10.8198 7.35106 -40.213 2.12877 -68.8016 GPRESSAVG: 351920 -19.4328 23.0375 -80.0416 -40.8087 -6.73962 1.00747 -42.0825 -4.05341 -66.4705 TIMING: 351920 CPU: 1118.58, 0.00309471/step Wall: 1118.58, 0.00309471/step, 0.127296 hours remaining, 238.703125 MB of memory in use. ENERGY: 351920 3944.6266 20331.1688 14590.0436 263.5587 -202647.9669 2696.6568 114.3371 0.0000 51981.9900 -108725.5854 298.7412 -160707.5754 -108370.2058 298.0671 -211.0273 -189.4437 764772.1264 -29.9447 -30.8810 PRESSURE: 351960 119.075 -169.145 -252.842 -164.33 204.92 -41.1759 -153.764 -85.115 -50.7106 GPRESSURE: 351960 187.44 -142.403 -274.932 -153.311 227.953 -21.763 -137.813 -109.296 -59.3702 PRESSAVG: 351960 -45.1618 41.898 -24.1608 33.4739 -16.7571 64.4074 60.7767 -3.79216 -54.4801 GPRESSAVG: 351960 -39.4415 46.7557 -32.8416 30.1817 -11.2724 67.1856 73.5428 6.82681 -63.5193 TIMING: 351960 CPU: 1118.71, 0.00314976/step Wall: 1118.71, 0.00314976/step, 0.129525 hours remaining, 238.703125 MB of memory in use. ENERGY: 351960 3990.5089 20498.4344 14641.5405 233.7590 -202948.0835 2714.6234 108.3312 0.0000 52137.9376 -108622.9485 299.6374 -160760.8861 -108265.0987 298.4187 91.0949 118.6743 764276.9044 -38.7997 -38.0777 PRESSURE: 352000 151.97 -163.794 -27.6896 -156.315 418.128 -163.716 76.9165 -166.925 238.245 GPRESSURE: 352000 106.313 -138.242 -65.2039 -256.04 425.11 -261.69 -10.076 -69.3893 352.891 PRESSAVG: 352000 -15.9355 -106.193 -70.2033 -97.147 147.88 13.6392 38.9229 -8.74424 62.1823 GPRESSAVG: 352000 -14.6949 -109.2 -57.9358 -90.1444 143.625 13.0464 21.6579 -16.0253 64.1097 TIMING: 352000 CPU: 1118.83, 0.00318541/step Wall: 1118.83, 0.00318541/step, 0.130956 hours remaining, 238.703125 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: 352000 3964.6915 20502.3361 14616.4525 252.6094 -203380.1689 3252.3045 109.5989 0.0000 51994.5351 -108687.6410 298.8133 -160682.1761 -108322.8215 298.9069 269.4477 294.7716 762155.6746 64.7088 64.3467 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 -12.048 -120.984 -59.7542 -147.189 -184.572 104.775 -8.62244 138.766 77.0468 GPRESSURE: 352040 44.4586 -65.5852 -47.4187 -103.367 -143.51 125.741 -8.85943 182.212 73.825 PRESSAVG: 352040 -16.4875 -18.0823 -155.459 -26.2439 -41.6156 43.3403 -84.1942 56.2773 -28.2719 GPRESSAVG: 352040 -16.6511 -27.0635 -160.915 -21.7918 -47.2472 40.4908 -81.3888 68.2381 -22.6706 TIMING: 352040 CPU: 1119.03, 0.00499682/step Wall: 1119.03, 0.00499682/step, 0.205369 hours remaining, 238.828125 MB of memory in use. ENERGY: 352040 4031.3374 20353.7994 14572.3477 255.9862 -202993.9758 2880.5908 108.1132 0.0000 52064.6470 -108727.1540 299.2162 -160791.8010 -108363.7167 298.6280 -39.8579 -8.4089 763803.6547 -28.7917 -28.8563 PRESSURE: 352080 108.899 49.5768 -43.2116 6.42594 -142.266 -56.9943 29.1746 -41.5442 167.93 GPRESSURE: 352080 71.4676 -81.5271 58.1081 -53.0167 -126.968 -43.7424 -11.7116 -75.3577 259.087 PRESSAVG: 352080 -18.6788 112.899 6.27889 76.5962 -97.7565 -36.0485 76.4922 -14.1831 -19.7301 GPRESSAVG: 352080 -24.7561 116.198 6.51635 81.869 -93.9803 -27.1962 72.9891 -27.8896 -18.1242 TIMING: 352080 CPU: 1119.16, 0.00313752/step Wall: 1119.16, 0.00313752/step, 0.128917 hours remaining, 238.828125 MB of memory in use. ENERGY: 352080 3961.6967 20414.3908 14722.1744 263.5652 -202790.3933 2543.8048 115.1732 0.0000 52022.3509 -108747.2371 298.9732 -160769.5881 -108384.4614 298.8509 44.8542 67.8622 764618.2168 -45.3885 -45.6202 PRESSURE: 352120 -34.5021 -117.352 -302.86 -113.248 -337.797 -163.178 -293.562 -128.359 108.033 GPRESSURE: 352120 -11.0172 -156.07 -298.411 -58.797 -289.609 -82.8695 -254.17 -125.821 122.548 PRESSAVG: 352120 -75.9022 -9.7961 -66.652 -26.3244 -0.731514 16.8067 -20.0626 43.1919 25.0167 GPRESSAVG: 352120 -68.6501 -16.9333 -69.7367 -21.715 -0.934408 13.7103 -24.3267 44.459 19.8852 TIMING: 352120 CPU: 1119.28, 0.0031209/step Wall: 1119.28, 0.0031209/step, 0.1282 hours remaining, 238.828125 MB of memory in use. ENERGY: 352120 3937.9523 20431.9105 14653.0286 253.4801 -202934.0393 2858.4689 115.8245 0.0000 52010.4233 -108672.9511 298.9046 -160683.3743 -108297.3872 298.6184 -88.0887 -59.3593 764899.2223 -17.2057 -16.5665 PRESSURE: 352160 -484.119 120.508 165.847 164.19 -66.5116 197.088 136.521 319.763 -219.597 GPRESSURE: 352160 -356.214 71.4703 95.2935 90.9473 -98.1889 119.82 176.811 365.427 -236.754 PRESSAVG: 352160 33.4478 26.4486 -120.858 56.1896 -30.2894 -24.3015 -136.257 52.3227 24.9331 GPRESSAVG: 352160 27.5865 32.3072 -115.637 39.6159 -29.4262 -22.0371 -120.425 62.283 29.2043 TIMING: 352160 CPU: 1119.41, 0.00313053/step Wall: 1119.41, 0.00313053/step, 0.128561 hours remaining, 238.828125 MB of memory in use. ENERGY: 352160 4051.5072 20512.3699 14657.4561 240.0298 -202974.2586 2829.5001 118.1725 0.0000 51886.2681 -108678.9550 298.1911 -160565.2231 -108322.0903 298.3609 -256.7426 -230.3857 764696.5331 9.3638 9.1215 PRESSURE: 352200 -128.627 53.3002 -129.236 118.848 -171.998 -385.731 -162.755 -218.305 -243.045 GPRESSURE: 352200 -118.516 135.536 -163.12 240.069 -171.336 -394.665 -126.221 -217.138 -168.061 PRESSAVG: 352200 12.0397 -38.2328 -38.4013 12.7883 -77.7877 -139.486 -73.2376 8.70966 70.2077 GPRESSAVG: 352200 17.1868 -37.941 -31.1208 14.4968 -79.7008 -143.726 -84.3476 -3.07778 67.1178 TIMING: 352200 CPU: 1119.53, 0.00313115/step Wall: 1119.53, 0.00313115/step, 0.128551 hours remaining, 238.828125 MB of memory in use. ENERGY: 352200 4019.1955 20461.5968 14629.9328 231.9668 -203084.0343 3005.2822 118.7764 0.0000 51919.6538 -108697.6301 298.3830 -160617.2839 -108340.5473 298.3812 -181.2233 -152.6378 765336.2381 1.4866 1.5346 PRESSURE: 352240 110.423 -67.1791 -120.094 -11.8945 -330.417 131.206 -187.272 318.494 -339.175 GPRESSURE: 352240 45.0101 -146.662 -93.4466 -0.244074 -247.308 124.229 -238.285 321.903 -252.554 PRESSAVG: 352240 31.1441 -6.6234 35.1805 55.4611 -11.4461 -155.623 -17.711 27.4216 -12.8467 GPRESSAVG: 352240 25.4141 -6.91906 26.7799 60.5507 -5.65875 -145.495 -23.331 38.6297 -13.6679 TIMING: 352240 CPU: 1119.66, 0.00311616/step Wall: 1119.66, 0.00311616/step, 0.127901 hours remaining, 238.828125 MB of memory in use. ENERGY: 352240 3980.4253 20345.3841 14600.2856 251.8105 -203096.8752 3063.6744 117.0605 0.0000 51944.0375 -108794.1973 298.5231 -160738.2348 -108436.6041 298.5370 -186.3894 -151.6176 764739.4367 2.2838 2.0292 PRESSURE: 352280 18.4512 -249.196 70.6895 -236.615 22.3618 -175.074 22.1277 -77.7427 -151.508 GPRESSURE: 352280 147.328 -179.583 61.1045 -137.052 11.9491 -198.16 -57.971 -87.6463 -209.053 PRESSAVG: 352280 105.08 -82.2071 11.9123 -48.9538 -89.9183 -80.4451 -44.0977 64.7074 9.53464 GPRESSAVG: 352280 113.252 -84.1124 19.4939 -32.9224 -92.8045 -86.4801 -49.6649 61.9784 4.34233 TIMING: 352280 CPU: 1119.78, 0.00311616/step Wall: 1119.78, 0.00311616/step, 0.127866 hours remaining, 238.828125 MB of memory in use. ENERGY: 352280 3976.0865 20582.9842 14636.2657 251.4946 -203077.1474 2824.5119 116.7319 0.0000 51929.3504 -108759.7221 298.4387 -160689.0725 -108390.7106 298.5481 -36.8983 -16.5919 763702.0676 8.2322 8.2633 LDB: ============= START OF LOAD BALANCING ============== 1132.98 LDB: ============== END OF LOAD BALANCING =============== 1132.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1132.98 PRESSURE: 352320 2.99751 162.752 144.068 149.554 140.317 -17.3619 168.429 -29.6425 -747.692 GPRESSURE: 352320 70.5252 50.351 98.8387 275.467 136.612 -8.69168 237.564 13.4015 -708.704 PRESSAVG: 352320 -8.95307 12.7712 -39.6273 6.56729 -34.8247 -124.334 -50.3722 -82.8372 -1.51632 GPRESSAVG: 352320 -16.7155 7.818 -44.0143 -6.78074 -33.3376 -122.325 -23.6061 -85.0285 3.28268 TIMING: 352320 CPU: 1119.91, 0.00318929/step Wall: 1119.91, 0.0031893/step, 0.130832 hours remaining, 240.890625 MB of memory in use. ENERGY: 352320 4008.0932 20419.2200 14605.4534 267.1717 -203013.9007 2674.6845 113.9748 0.0000 52165.0981 -108760.2049 299.7935 -160925.3031 -108394.7151 298.5696 -201.4594 -167.1889 763810.6078 -15.0980 -15.5901 PRESSURE: 352360 -181.107 -81.7664 6.38914 -101.09 -119.279 -112.741 49.3971 -231.585 -270.959 GPRESSURE: 352360 -137.244 -79.1542 -16.5516 14.4084 -220.279 -84.4915 2.01017 -377.988 -129.906 PRESSAVG: 352360 38.1224 110.977 -23.7682 100.338 69.5222 -55.57 8.80991 -136.372 -37.7122 GPRESSAVG: 352360 40.6407 112.915 -27.4311 102.052 67.1895 -53.6106 -4.69355 -136.451 -38.4962 TIMING: 352360 CPU: 1120.03, 0.00310457/step Wall: 1120.03, 0.00310456/step, 0.127322 hours remaining, 240.890625 MB of memory in use. ENERGY: 352360 3991.8145 20407.3654 14643.6143 255.0338 -203090.1803 2910.9699 110.7939 0.0000 52019.1335 -108751.4550 298.9547 -160770.5885 -108396.2326 298.8540 -190.4481 -162.4765 764606.6676 23.3108 23.1113 LDB: ============= START OF LOAD BALANCING ============== 1133.29 LDB: Largest compute 6994 load 0.030071 is 15.3% of average load 0.196081 LDB: Average compute 0.004380 is 2.2% of average load 0.196081 LDB: TIME 1133.3 LOAD: AVG 0.196081 MAX 0.217311 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.891 MB LDB: TIME 1133.3 LOAD: AVG 0.196081 MAX 0.217311 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.891 MB LDB: TIME 1133.3 LOAD: AVG 0.196081 MAX 0.217311 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.891 MB LDB: ============== END OF LOAD BALANCING =============== 1133.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1133.3 PRESSURE: 352400 -79.4157 144.357 43.4917 118.876 -63.8667 231.606 109.106 65.1275 -340.569 GPRESSURE: 352400 -81.7258 53.37 122.101 135.615 33.9497 253.464 50.3023 159.462 -369.99 PRESSAVG: 352400 79.9817 43.9948 -0.800831 19.5939 -50.2245 74.1456 59.3287 -68.8967 10.4595 GPRESSAVG: 352400 81.691 49.0719 -0.181053 12.7107 -52.5356 65.4712 62.0768 -75.0526 10.9428 TIMING: 352400 CPU: 1120.17, 0.00339355/step Wall: 1120.17, 0.00339355/step, 0.139135 hours remaining, 237.855469 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: 352400 3910.0752 20624.1425 14633.6000 261.7786 -202838.3147 2695.5069 112.2386 0.0000 51818.8603 -108782.1126 297.8037 -160600.9729 -108420.2427 298.7635 -161.2839 -139.2555 765464.4329 13.4056 13.3661 PRESSURE: 352440 -146.83 -40.8404 -26.4817 -32.1717 -76.8859 159.58 -48.4662 82.4568 -73.1181 GPRESSURE: 352440 -146.28 23.5599 -2.01565 -61.9636 -21.9022 151.666 -0.745237 117.379 -49.7851 PRESSAVG: 352440 10.3549 5.48105 -23.9926 -6.46254 20.1995 165.04 -1.90493 45.7886 0.763425 GPRESSAVG: 352440 -0.205745 6.74291 -29.8244 -4.429 30.0085 173.765 -0.888002 55.6524 0.998193 TIMING: 352440 CPU: 1120.29, 0.00311833/step Wall: 1120.29, 0.00311833/step, 0.127817 hours remaining, 237.855469 MB of memory in use. ENERGY: 352440 3928.2644 20429.6513 14614.7084 248.5921 -202926.0488 2676.1321 103.7600 0.0000 52182.0174 -108742.9230 299.8908 -160924.9405 -108379.1478 298.5848 -98.9445 -72.6556 764936.9368 10.4393 10.2670 PRESSURE: 352480 144.172 200.454 -18.2646 202.368 -97.0187 -145.444 -94.3709 -124.013 -132.413 GPRESSURE: 352480 234.458 79.4228 -33.9837 166.967 -85.8309 -56.4111 50.2881 -120.558 -152.707 PRESSAVG: 352480 -16.4445 4.7889 26.6911 20.5399 -60.3717 65.6361 -29.0584 27.2571 7.41483 GPRESSAVG: 352480 -5.10667 7.13332 31.4511 16.5544 -65.5921 70.6701 -27.0557 18.0265 -0.150725 TIMING: 352480 CPU: 1120.42, 0.00314028/step Wall: 1120.42, 0.00314028/step, 0.128682 hours remaining, 237.855469 MB of memory in use. ENERGY: 352480 3941.4726 20504.7870 14647.2512 229.6729 -202932.5145 2965.7361 101.4729 0.0000 51886.0554 -108656.0664 298.1899 -160542.1218 -108301.6924 298.0041 -28.4198 -1.3602 765243.9022 -23.1338 -23.6165 PRESSURE: 352520 192.405 70.2108 75.788 30.7386 53.532 -232.765 33.699 -146.821 -45.9871 GPRESSURE: 352520 262.44 42.3181 31.2263 10.305 8.85134 -193.507 -56.8554 -111.556 31.7329 PRESSAVG: 352520 20.8076 24.5916 29.5501 4.68727 -46.1074 -19.8654 -34.6078 45.9771 -0.266853 GPRESSAVG: 352520 14.9647 28.1587 22.3047 10.1027 -44.3983 -34.2805 -45.9548 53.8469 3.90669 TIMING: 352520 CPU: 1120.55, 0.00312353/step Wall: 1120.55, 0.00312353/step, 0.127961 hours remaining, 237.855469 MB of memory in use. ENERGY: 352520 3977.3965 20536.9949 14629.8269 235.6980 -203546.2905 3239.8984 106.2599 0.0000 52241.4872 -108578.7287 300.2325 -160820.2160 -108213.1390 299.2089 66.6498 101.0081 764284.7340 -8.5222 -8.5090 PRESSURE: 352560 -565.727 -88.9484 42.8455 -115.811 -415.487 91.5142 54.275 166.752 -197.452 GPRESSURE: 352560 -474.061 -163.162 29.2033 -132.914 -432.657 134.024 -172.229 144.138 -202.443 PRESSAVG: 352560 4.25762 -6.92251 -55.214 -43.458 -51.239 -165.105 -68.346 -80.8024 70.9689 GPRESSAVG: 352560 8.48804 -22.8071 -41.6611 -46.3304 -55.2866 -163.618 -62.8601 -83.5189 70.0282 TIMING: 352560 CPU: 1120.67, 0.00313001/step Wall: 1120.67, 0.00313001/step, 0.128191 hours remaining, 237.855469 MB of memory in use. ENERGY: 352560 4073.1613 20641.2672 14612.4535 238.2960 -202915.3028 2593.4252 126.4199 0.0000 52084.7185 -108545.5613 299.3316 -160630.2798 -108189.9077 299.7672 -392.8888 -369.7205 766102.6405 7.9958 7.7432 PRESSURE: 352600 -239.756 396.739 226.762 353.533 -19.2045 -103.156 221.19 -73.689 -281.698 GPRESSURE: 352600 -231.297 435.194 203.325 337.064 86.2769 29.9153 276.011 -51.3534 -303.042 PRESSAVG: 352600 -13.8104 34.7323 39.0757 3.09333 114.397 -25.4582 45.6054 34.2752 -85.2182 GPRESSAVG: 352600 -27.9091 43.8892 32.1697 11.2134 118.828 -14.9186 44.2478 37.0029 -76.0928 TIMING: 352600 CPU: 1120.8, 0.00311229/step Wall: 1120.8, 0.00311229/step, 0.127431 hours remaining, 237.855469 MB of memory in use. ENERGY: 352600 4045.6285 20583.4507 14613.8902 250.1635 -203168.9549 2977.3096 130.6143 0.0000 52017.8134 -108550.0848 298.9471 -160567.8982 -108187.3584 298.9823 -180.2193 -149.3543 764140.7141 5.1230 4.9419 PRESSURE: 352640 -278.157 191.711 107.643 187.578 346.024 208.327 76.877 249.585 -107.63 GPRESSURE: 352640 -169.054 149.934 152.519 159.161 273.75 240.68 186.292 272.091 -65.2694 PRESSAVG: 352640 -3.09341 60.565 83.8145 41.7513 -17.207 -73.4792 70.5719 -31.3014 -38.2056 GPRESSAVG: 352640 10.6089 57.5785 87.582 34.5901 -22.9325 -75.459 72.9851 -33.3887 -45.7307 TIMING: 352640 CPU: 1120.92, 0.00313394/step Wall: 1120.92, 0.00313394/step, 0.128283 hours remaining, 237.855469 MB of memory in use. ENERGY: 352640 4037.7735 20538.3503 14563.6759 261.6388 -202754.9782 2715.8528 115.7592 0.0000 51902.2983 -108619.6295 298.2832 -160521.9277 -108255.6700 298.9576 -13.2545 13.1423 764970.0081 -19.5020 -19.3515 PRESSURE: 352680 -143.042 66.2098 25.8394 64.5365 -153.355 138.965 37.5705 179.189 392.72 GPRESSURE: 352680 -141.502 66.64 91.6142 92.2554 -45.4453 33.5835 72.557 150.648 372.568 PRESSAVG: 352680 -123.074 146.61 -37.0783 136.638 73.081 -7.26023 -45.6415 32.7786 13.9728 GPRESSAVG: 352680 -125.818 143.739 -35.7888 144.93 76.3998 -4.81738 -38.6039 28.2237 14.3591 TIMING: 352680 CPU: 1121.05, 0.00314072/step Wall: 1121.05, 0.00314072/step, 0.128525 hours remaining, 237.855469 MB of memory in use. ENERGY: 352680 4021.5464 20396.3297 14611.7454 226.7819 -202792.0443 2756.0458 107.8165 0.0000 52161.0119 -108510.7667 299.7701 -160671.7787 -108158.6304 299.1509 32.1076 61.8737 764373.7173 -12.0066 -11.6863 PRESSURE: 352720 102.492 -87.9335 35.9709 -117.813 -55.8271 -106.227 51.2207 -81.9841 193.692 GPRESSURE: 352720 158.355 -61.5359 108.679 54.9006 31.3987 -14.3821 12.1366 24.9556 153.027 PRESSAVG: 352720 6.928 60.8073 -76.6635 44.8024 17.388 25.8591 -66.8194 68.1749 -52.8676 GPRESSAVG: 352720 1.88348 58.7284 -78.7979 49.6868 19.6606 14.6699 -65.0044 67.6539 -49.6407 TIMING: 352720 CPU: 1121.17, 0.00312951/step Wall: 1121.17, 0.00312951/step, 0.128032 hours remaining, 237.855469 MB of memory in use. ENERGY: 352720 4042.8664 20547.5341 14585.6303 241.2010 -202851.6471 2973.4155 109.9950 0.0000 51800.4530 -108550.5518 297.6979 -160351.0049 -108178.8276 298.9016 80.1190 114.2602 764715.9126 -9.5172 -9.3655 PRESSURE: 352760 -25.894 179.591 38.4933 145.863 -315.743 325.21 83.3393 280.22 209.69 GPRESSURE: 352760 -130.095 51.0837 40.8542 -40.6185 -208.553 343.918 145.174 206.949 261.716 PRESSAVG: 352760 -39.0424 78.179 -53.5851 44.5358 68.7602 27.3049 -24.692 26.8011 -56.6125 GPRESSAVG: 352760 -41.3954 76.89 -57.5765 33.7359 67.4902 27.5303 -28.4003 34.9139 -53.7524 TIMING: 352760 CPU: 1121.3, 0.00314041/step Wall: 1121.3, 0.00314041/step, 0.128443 hours remaining, 237.855469 MB of memory in use. ENERGY: 352760 4054.0768 20514.6709 14644.1923 249.4561 -202439.3102 2481.8235 114.4520 0.0000 51895.4959 -108485.1428 298.2441 -160380.6387 -108124.4879 298.6126 -43.9821 -25.6442 764846.0731 -8.9649 -9.2192 PRESSURE: 352800 -530.051 -113.491 101.611 -125.481 -229.774 -10.6809 124.931 -136.468 -486.197 GPRESSURE: 352800 -435.403 -5.13512 129.213 -81.568 -287.148 -38.2357 48.7592 -58.1301 -442.357 PRESSAVG: 352800 -85.9187 8.37786 -9.19388 -12.5081 72.9177 125.205 26.5094 42.3682 52.0382 GPRESSAVG: 352800 -80.8724 19.0919 -2.29188 -18.1809 72.8777 127.112 21.4258 34.8251 48.0236 TIMING: 352800 CPU: 1121.42, 0.00315092/step Wall: 1121.42, 0.00315092/step, 0.128837 hours remaining, 237.855469 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: 352800 4089.1475 20637.1308 14594.9907 230.7923 -202541.0518 2462.7336 100.0948 0.0000 51934.6078 -108491.5543 298.4689 -160426.1622 -108131.0814 299.0059 -415.3409 -388.3024 764874.1768 13.0124 13.3429 PRESSURE: 352840 -760.138 6.4378 79.7745 76.6417 -52.133 -114.071 63.6453 -316.815 124.038 GPRESSURE: 352840 -641.556 -94.1505 66.7058 8.18293 -134.245 -211.183 21.8247 -139.251 161.177 PRESSAVG: 352840 -79.3357 -3.22647 33.4354 23.5715 31.9201 -23.1589 42.8422 -203.748 44.7638 GPRESSAVG: 352840 -74.9866 -0.918464 28.7136 14.2862 25.7128 -14.3191 45.0226 -209.76 45.8952 TIMING: 352840 CPU: 1121.55, 0.00309308/step Wall: 1121.55, 0.00309308/step, 0.126438 hours remaining, 237.855469 MB of memory in use. ENERGY: 352840 4057.1229 20488.2900 14646.4102 233.8197 -202887.8444 2751.4567 113.2473 0.0000 52125.2653 -108472.2323 299.5646 -160597.4976 -108109.2517 298.8327 -229.4110 -204.8744 763749.1040 -0.8839 -1.1262 PRESSURE: 352880 111.38 82.4344 101.885 179.818 322.912 277.634 -0.681086 102.652 -6.74388 GPRESSURE: 352880 132.251 61.4433 99.9226 96.9667 352.133 313.611 74.7446 118.776 44.7619 PRESSAVG: 352880 30.8272 -6.89481 65.1805 78.7552 73.0604 114.821 13.3435 -80.6336 1.46535 GPRESSAVG: 352880 24.835 -7.73671 68.8146 82.2567 77.6012 110.488 3.03674 -69.3361 3.87424 TIMING: 352880 CPU: 1121.67, 0.00310748/step Wall: 1121.67, 0.00310748/step, 0.126992 hours remaining, 237.855469 MB of memory in use. ENERGY: 352880 4002.1232 20464.1190 14646.2801 245.4951 -203033.0471 3040.2105 108.9417 0.0000 51891.5440 -108634.3335 298.2214 -160525.8775 -108275.2176 299.2987 142.5158 176.3821 762948.3776 35.1176 35.4368 PRESSURE: 352920 202.737 90.2762 79.9385 212.696 324.455 36.2788 3.89977 4.66875 -442.299 GPRESSURE: 352920 285.146 -18.2472 27.5769 134.087 215.437 76.0916 50.5627 -96.5174 -348.27 PRESSAVG: 352920 -35.5058 -161.865 53.8437 -55.5034 25.1769 76.25 -52.0845 -24.8983 -65.2012 GPRESSAVG: 352920 -28.5066 -160.697 48.7984 -45.6498 20.7416 73.57 -39.9481 -24.2085 -68.2245 TIMING: 352920 CPU: 1121.79, 0.00309268/step Wall: 1121.79, 0.00309268/step, 0.126353 hours remaining, 237.855469 MB of memory in use. ENERGY: 352920 3945.5797 20508.8960 14616.9831 239.2878 -202784.4228 2686.9315 111.4373 0.0000 52041.2762 -108634.0311 299.0819 -160675.3073 -108264.4689 299.1908 28.2977 50.7709 764043.3584 -25.1767 -25.3298 PRESSURE: 352960 160.056 -98.5465 -41.6205 -9.83606 -66.7646 -202.987 -65.3968 -141.817 221.635 GPRESSURE: 352960 144.46 -54.8172 63.6562 -38.0257 -21.0919 -224.958 -32.3959 -170.468 269.646 PRESSAVG: 352960 127.565 -90.3584 -35.0645 19.3654 -99.0712 -105.511 -74.6646 -89.4517 -1.21678 GPRESSAVG: 352960 120.33 -89.1503 -34.6805 11.4629 -91.1281 -101.107 -68.7115 -91.2481 -1.67201 TIMING: 352960 CPU: 1121.92, 0.003126/step Wall: 1121.92, 0.003126/step, 0.12768 hours remaining, 237.855469 MB of memory in use. ENERGY: 352960 3877.6589 20485.5431 14580.7725 257.7182 -202657.9047 2622.1819 113.4203 0.0000 51998.9539 -108721.6557 298.8387 -160720.6096 -108349.6577 298.6346 104.9754 131.0048 764213.9290 9.0924 9.1765 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 -90.6242 -64.764 -171.083 -82.1773 390.397 52.9742 -204.554 115.134 13.5263 GPRESSURE: 353000 -18.52 -117.897 -332.308 -88.2304 306.936 32.6049 -285.169 143.202 96.5095 PRESSAVG: 353000 -78.4057 -50.0258 -99.3428 -6.49926 41.3429 -113.741 -129.412 -39.9806 -26.4121 GPRESSAVG: 353000 -72.6107 -58.5822 -99.6764 11.3724 37.0068 -113.689 -144.949 -39.1792 -27.3101 TIMING: 353000 CPU: 1122.12, 0.0049621/step Wall: 1122.12, 0.0049621/step, 0.202619 hours remaining, 237.980469 MB of memory in use. ENERGY: 353000 3975.7236 20454.0730 14611.8550 242.3711 -202916.5437 2931.3461 116.4571 0.0000 51942.8276 -108641.8902 298.5161 -160584.7178 -108274.6959 297.9234 104.4331 128.3086 765012.8851 -21.1583 -20.9713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 353000 PRESSURE: 353040 -89.804 157.501 129.988 68.0446 214.912 -217.856 129.724 -178.625 24.9249 GPRESSURE: 353040 -48.6764 183.719 188.145 -12.3861 165.852 -224.432 29.9392 -57.6006 95.9412 PRESSAVG: 353040 -15.5039 52.5944 -24.4971 -10.1155 -0.893931 -1.26689 -41.5253 44.3251 -53.2468 GPRESSAVG: 353040 -11.9701 65.0611 -19.2585 -22.7308 -3.4378 -4.19801 -40.7493 47.465 -54.7585 TIMING: 353040 CPU: 1122.26, 0.00352273/step Wall: 1122.26, 0.00352273/step, 0.143806 hours remaining, 237.980469 MB of memory in use. ENERGY: 353040 3977.7447 20595.7566 14661.4380 270.6357 -202915.5290 2800.7482 110.5218 0.0000 51797.0645 -108701.6195 297.6784 -160498.6840 -108340.7249 298.1885 50.0110 71.0388 765246.2128 -23.2149 -23.3888 PRESSURE: 353080 75.7782 -95.7627 -44.734 -167.908 171.527 263.558 -58.9474 268.429 37.4461 GPRESSURE: 353080 99.2877 -26.5741 -22.6098 -99.5309 192.233 185.539 -4.48272 73.3502 76.5054 PRESSAVG: 353080 -27.9609 21.5332 39.8043 -63.6442 -22.1118 76.2049 41.8877 98.0316 21.53 GPRESSAVG: 353080 -31.7011 14.1321 40.5146 -64.6227 -18.7453 78.2342 52.4019 91.0085 20.6884 TIMING: 353080 CPU: 1122.38, 0.00311583/step Wall: 1122.38, 0.00311583/step, 0.127161 hours remaining, 237.980469 MB of memory in use. ENERGY: 353080 3917.0966 20381.9442 14603.7202 251.5406 -203285.9725 3199.2080 111.6226 0.0000 52102.2149 -108718.6254 299.4321 -160820.8403 -108364.3713 298.7608 94.9171 122.6754 763889.3410 -9.5142 -9.9193 PRESSURE: 353120 -49.2531 196.499 -62.8179 168.928 238.393 -228.44 -99.0881 -215.726 -0.422421 GPRESSURE: 353120 19.9139 77.6176 10.1972 105.576 271.468 -221.326 -159.509 -169.353 -39.3539 PRESSAVG: 353120 -67.9494 56.2761 12.2106 12.9877 23.3961 46.5405 -13.93 43.3427 7.5469 GPRESSAVG: 353120 -70.4364 54.2824 5.42574 9.88326 22.7976 49.3278 -24.8557 38.8356 11.0824 TIMING: 353120 CPU: 1122.51, 0.00311631/step Wall: 1122.51, 0.0031163/step, 0.127145 hours remaining, 237.980469 MB of memory in use. ENERGY: 353120 3972.4697 20534.9624 14591.6658 250.3906 -203306.0812 3162.9115 105.5984 0.0000 52018.1196 -108669.9631 298.9488 -160688.0827 -108307.3134 299.3205 62.9057 84.0092 764760.1444 -12.3355 -12.1855 PRESSURE: 353160 12.2289 -141.576 47.0489 -193.008 209.982 6.93076 66.6237 14.097 -64.8408 GPRESSURE: 353160 14.2766 -142.744 72.4824 -151.796 253.388 -63.5239 36.1542 141.98 -24.0715 PRESSAVG: 353160 -3.68057 -25.0937 -9.14012 -62.8753 -20.4407 93.06 -29.9638 95.8706 41.994 GPRESSAVG: 353160 -3.56778 -25.1174 -3.02402 -52.9656 -16.9263 92.7885 -33.5718 106.05 38.3571 TIMING: 353160 CPU: 1122.63, 0.00308413/step Wall: 1122.63, 0.00308413/step, 0.125798 hours remaining, 237.980469 MB of memory in use. ENERGY: 353160 3963.1351 20491.0306 14640.7673 250.1461 -203187.5066 2999.3088 103.5669 0.0000 52122.8902 -108616.6616 299.5510 -160739.5518 -108260.6549 299.2763 52.4567 81.1977 764667.0355 5.9576 5.9543 PRESSURE: 353200 -140.129 -25.808 23.2485 -75.7283 -118.079 26.932 105.655 31.1536 380.878 GPRESSURE: 353200 -85.9383 -65.8915 1.17345 -278.202 -66.8249 -80.2449 181.438 77.6953 350.125 PRESSAVG: 353200 -21.4085 -3.21593 -156.142 -54.431 -16.3638 -37.1015 -100.924 -19.0103 -14.9709 GPRESSAVG: 353200 -16.5774 2.07119 -164.253 -69.1579 -22.317 -46.1286 -85.9781 -21.3398 -12.9627 TIMING: 353200 CPU: 1122.76, 0.00308458/step Wall: 1122.76, 0.00308458/step, 0.125782 hours remaining, 237.980469 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: 353200 3932.0597 20437.9886 14565.1106 262.4866 -203208.6812 3204.5081 107.5537 0.0000 52051.2487 -108647.7254 299.1392 -160698.9741 -108279.8941 298.6226 40.8901 65.7872 764224.1278 -17.5811 -17.2857 PRESSURE: 353240 -464.714 -56.3068 -171.053 -72.3631 -181.814 -52.4689 -56.0129 -93.3695 -146.594 GPRESSURE: 353240 -437.085 -6.45871 -138.665 17.4111 -156.731 36.4102 -120.076 -86.05 -113.213 PRESSAVG: 353240 6.09141 -60.5849 -37.1952 -94.7973 42.7984 -49.6881 66.3977 -73.4147 62.4905 GPRESSAVG: 353240 3.60051 -60.7056 -41.9875 -88.7205 50.6619 -39.007 58.4551 -71.7027 58.2811 TIMING: 353240 CPU: 1122.88, 0.00307537/step Wall: 1122.88, 0.00307537/step, 0.125373 hours remaining, 237.980469 MB of memory in use. ENERGY: 353240 3992.5012 20457.8169 14627.0618 262.9037 -202705.5168 2725.0335 103.3470 0.0000 51886.8039 -108650.0488 298.1942 -160536.8526 -108285.1830 298.9197 -264.3739 -235.6764 764619.4404 37.1268 37.5145 PRESSURE: 353280 -434.231 -76.9946 57.3914 -73.4905 -184.656 -164.652 142.819 -216.057 -641.15 GPRESSURE: 353280 -424.488 58.1843 11.2836 -177.6 -166.228 -263.739 23.8297 -167.623 -602.3 PRESSAVG: 353280 -98.5542 4.72678 -40.4293 -1.3471 89.6929 -28.3356 61.2679 -57.1955 -101.275 GPRESSAVG: 353280 -94.0449 5.4677 -37.5242 10.3615 77.9817 -36.0004 71.5299 -70.609 -95.3458 TIMING: 353280 CPU: 1123, 0.00310182/step Wall: 1123, 0.00310182/step, 0.126417 hours remaining, 237.980469 MB of memory in use. ENERGY: 353280 4003.4278 20522.5134 14560.5915 250.6795 -202854.2488 2690.7825 106.8177 0.0000 52169.4928 -108549.9436 299.8188 -160719.4364 -108187.4527 298.9817 -420.0126 -397.6721 765506.4850 -36.7121 -37.1363 PRESSURE: 353320 216.088 -25.0597 207.415 3.719 -103.64 293.336 257.54 201.524 368.531 GPRESSURE: 353320 161.381 10.6046 149.627 77.9592 -22.6168 227.666 291.108 222.553 428.975 PRESSAVG: 353320 -97.6209 -12.2606 -5.75743 4.24587 76.515 32.7897 55.4382 -47.9925 -25.7396 GPRESSAVG: 353320 -102.306 -25.4996 -0.683525 -2.9846 85.9932 41.4641 56.0295 -43.6483 -30.4532 TIMING: 353320 CPU: 1123.13, 0.00311415/step Wall: 1123.13, 0.00311415/step, 0.126884 hours remaining, 237.980469 MB of memory in use. ENERGY: 353320 3981.5388 20368.0933 14552.4521 255.7611 -202881.9408 3095.2060 109.9855 0.0000 51871.7057 -108647.1984 298.1074 -160518.9041 -108289.0667 298.7684 160.3263 189.2464 763905.8989 -15.6152 -15.5886 PRESSURE: 353360 -205.813 -21.2788 39.0597 11.8791 192.167 159.466 26.4797 144.849 -140.599 GPRESSURE: 353360 -88.2409 -66.1439 8.06852 35.4833 123.423 37.6451 165.846 178.211 -124.238 PRESSAVG: 353360 47.4595 -25.2672 -114.061 8.22866 -5.19507 135.888 -103.023 68.7388 26.5893 GPRESSAVG: 353360 48.9431 -9.44865 -112.359 7.1474 -12.199 122.715 -115.121 80.5531 31.5817 TIMING: 353360 CPU: 1123.25, 0.00307795/step Wall: 1123.25, 0.00307795/step, 0.125375 hours remaining, 237.980469 MB of memory in use. ENERGY: 353360 4042.6974 20617.8782 14504.2146 241.6451 -202825.2977 2802.6795 107.4934 0.0000 51911.7508 -108596.9386 298.3375 -160508.6894 -108232.1838 298.9860 -51.4152 -29.6853 764351.5470 22.9513 22.7753 PRESSURE: 353400 -62.9763 -66.7354 149.68 -59.4297 2.86146 -205.178 87.0744 -126.326 -560.461 GPRESSURE: 353400 -106.632 -86.8284 211.175 -25.424 3.1459 -85.2389 30.3708 -190.95 -432.989 PRESSAVG: 353400 -39.6689 -119.589 -34.5492 -99.9975 39.4399 14.4082 -68.7239 52.2683 -64.4096 GPRESSAVG: 353400 -38.74 -136.483 -35.5473 -91.3214 44.5806 21.9983 -52.9373 45.813 -68.9309 TIMING: 353400 CPU: 1123.37, 0.00310884/step Wall: 1123.37, 0.00310884/step, 0.126599 hours remaining, 237.980469 MB of memory in use. ENERGY: 353400 4028.4273 20403.7993 14587.9771 239.4444 -202880.9111 2871.4011 117.4102 0.0000 52113.7124 -108518.7392 299.4982 -160632.4516 -108158.6127 299.2284 -206.8586 -178.8250 764852.5953 -21.5462 -21.0301 PRESSURE: 353440 -102.149 99.31 -2.49268 87.2079 112.772 152.141 -67.648 273.61 -342.365 GPRESSURE: 353440 -12.8623 32.3232 -70.5507 15.5295 100.909 181.539 -127.581 257.533 -343.065 PRESSAVG: 353440 -48.8943 -107.53 34.0616 -113.673 -9.27603 -5.41162 -26.7144 99.6891 23.8414 GPRESSAVG: 353440 -48.4272 -95.8697 31.5962 -111.849 -12.2367 -3.24504 -45.7021 96.8413 26.0624 TIMING: 353440 CPU: 1123.5, 0.00311008/step Wall: 1123.5, 0.00311008/step, 0.126615 hours remaining, 237.980469 MB of memory in use. ENERGY: 353440 3993.3380 20556.7940 14587.0099 244.7549 -202814.9240 2927.1059 116.0976 0.0000 51899.3848 -108490.4389 298.2665 -160389.8237 -108123.6286 298.9430 -110.5806 -85.0059 764153.2336 -11.4430 -11.5338 PRESSURE: 353480 62.7342 -31.0252 71.5846 -38.5483 234.714 -67.7416 53.438 47.6072 31.5998 GPRESSURE: 353480 124.099 -13.1808 141.349 -81.6891 269.97 -112.892 111.97 123.129 22.4688 PRESSAVG: 353480 -30.8966 -46.6048 75.6953 -58.677 140.62 -19.742 34.9339 94.1918 12.2804 GPRESSAVG: 353480 -29.8329 -43.152 74.6488 -67.7846 139.253 -21.7444 39.801 98.093 12.8724 TIMING: 353480 CPU: 1123.62, 0.00310489/step Wall: 1123.62, 0.00310489/step, 0.126369 hours remaining, 237.980469 MB of memory in use. ENERGY: 353480 3984.6128 20281.4046 14619.6128 243.2377 -202850.6225 2891.9839 103.5906 0.0000 52194.3067 -108531.8736 299.9614 -160726.1802 -108154.4234 299.0790 109.6828 138.8460 764015.6505 40.6678 40.7642 PRESSURE: 353520 -97.2063 107.025 13.8673 125.001 265.271 -91.1658 17.568 -57.2704 238.687 GPRESSURE: 353520 -67.9475 140.879 40.6751 -3.82116 272.037 -53.1776 84.2633 85.1526 264.834 PRESSAVG: 353520 -65.0795 -46.4697 86.6089 -37.0031 138.028 -167.965 77.2086 -101.314 24.9482 GPRESSAVG: 353520 -67.2178 -49.1141 84.9474 -43.1375 141.089 -167.75 79.3586 -109.642 25.0813 TIMING: 353520 CPU: 1123.75, 0.00311246/step Wall: 1123.75, 0.00311246/step, 0.126643 hours remaining, 237.980469 MB of memory in use. ENERGY: 353520 4055.4085 20324.3043 14639.8894 253.9875 -203221.1856 3174.7253 102.0232 0.0000 52101.6677 -108569.1797 299.4290 -160670.8474 -108218.4664 299.1582 135.5842 156.3080 762400.1816 32.6321 32.9843 PRESSURE: 353560 3.57597 -83.9999 213.029 -71.884 102.932 -153.127 204.945 -138.058 -112.923 GPRESSURE: 353560 43.3414 -31.6797 201.741 46.285 99.3952 -204.818 248.349 -104.795 -61.7345 PRESSAVG: 353560 -12.0805 66.7201 115.21 89.7179 42.5022 -142.231 119.115 -123.063 74.7756 GPRESSAVG: 353560 -11.9465 60.4918 116.136 93.9928 40.9765 -148.459 124.024 -112.76 76.0111 TIMING: 353560 CPU: 1123.87, 0.00310753/step Wall: 1123.87, 0.00310753/step, 0.126407 hours remaining, 237.980469 MB of memory in use. ENERGY: 353560 3988.0452 20387.3961 14604.5801 238.9790 -202961.1762 2998.9972 108.5933 0.0000 52114.7920 -108519.7932 299.5044 -160634.5852 -108148.2156 299.4452 -2.1387 27.0007 762283.1163 35.0658 35.0137 PRESSURE: 353600 61.2729 105.356 36.185 84.3812 -123.843 30.5647 3.0077 43.2806 46.3488 GPRESSURE: 353600 130.382 41.5872 -3.12962 22.9938 -217.788 -46.0796 39.3955 110.526 157.033 PRESSAVG: 353600 23.7852 47.1681 -4.08452 38.3678 -66.5308 -128.48 -16.3178 -121.577 -13.5604 GPRESSAVG: 353600 19.3757 52.8855 -5.72989 34.979 -64.387 -124.123 -18.362 -120.715 -10.8056 TIMING: 353600 CPU: 1124, 0.00309534/step Wall: 1124, 0.00309534/step, 0.125877 hours remaining, 237.980469 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: 353600 3999.6246 20519.5904 14619.8028 251.6171 -202811.9031 2914.6054 108.1273 0.0000 51819.9609 -108578.5746 297.8100 -160398.5355 -108223.6100 298.7971 -5.4072 23.2090 763656.5321 -18.7687 -18.6056 PRESSURE: 353640 -101.38 184.866 125.763 134.535 -363.825 -183.544 63.2951 -147.236 -416.743 GPRESSURE: 353640 -17.079 176.492 126.526 219.528 -335.346 -195.294 83.4656 -57.1726 -468.107 PRESSAVG: 353640 74.5176 18.4206 107.535 -21.413 -86.808 -66.7523 61.3953 -31.0048 28.957 GPRESSAVG: 353640 83.4125 16.934 115.864 -9.53799 -92.5377 -61.3998 57.5872 -34.0122 24.9255 TIMING: 353640 CPU: 1124.12, 0.00311303/step Wall: 1124.12, 0.00311303/step, 0.126562 hours remaining, 237.980469 MB of memory in use. ENERGY: 353640 4018.2387 20561.8149 14593.2671 261.1419 -203150.9352 2949.1910 106.5791 0.0000 52099.9361 -108560.7666 299.4190 -160660.7027 -108196.2416 299.4756 -293.9827 -273.5108 764330.3488 5.5556 5.2668 PRESSURE: 353680 22.0233 16.0393 230.049 -23.347 -23.1656 83.9003 129.141 96.3854 -145.652 GPRESSURE: 353680 58.1984 12.1787 178.189 -41.2925 13.5345 133.763 127.222 148.773 -139.887 PRESSAVG: 353680 -28.5956 186.606 -2.9352 144.462 40.9107 -3.67038 -92.0832 17.3789 -56.5236 GPRESSAVG: 353680 -37.2418 185.694 -9.51186 142.688 56.7455 3.93334 -90.2892 16.254 -62.3094 TIMING: 353680 CPU: 1124.24, 0.00309572/step Wall: 1124.24, 0.00309572/step, 0.125824 hours remaining, 237.980469 MB of memory in use. ENERGY: 353680 4000.8751 20569.7164 14573.0931 257.5311 -203182.8920 2995.0932 109.8743 0.0000 52193.6078 -108483.1010 299.9574 -160676.7088 -108124.0650 300.1638 -48.9316 -22.7180 763684.1682 -14.7361 -14.2686 PRESSURE: 353720 129.424 35.4004 -16.1481 -26.064 158.203 211.963 -68.6523 178.299 -3.3448 GPRESSURE: 353720 127.947 -22.0188 -89.3672 80.3926 140.416 244.781 -7.07553 234.179 53.6776 PRESSAVG: 353720 -59.3473 -30.523 113.183 -74.315 127.568 168.964 29.7188 155.685 25.5589 GPRESSAVG: 353720 -54.5844 -17.9909 122.883 -85.2615 114.528 159.324 28.1147 149.548 32.6813 TIMING: 353720 CPU: 1124.37, 0.00308198/step Wall: 1124.37, 0.00308198/step, 0.125231 hours remaining, 237.980469 MB of memory in use. ENERGY: 353720 4049.1079 20483.1785 14665.3394 246.4264 -203183.9674 3147.1871 114.0698 0.0000 51974.7391 -108503.9192 298.6995 -160478.6583 -108149.1868 299.9256 94.7609 107.3469 762271.1910 31.2598 30.8749 PRESSURE: 353760 -96.0316 -59.0064 -141.841 -151.035 -42.3531 37.5503 -44.8031 -12.5646 69.9806 GPRESSURE: 353760 -48.3498 -83.8795 -147.396 -206.574 -16.4353 -65.2903 -68.2221 12.6745 86.1005 PRESSAVG: 353760 -127.021 88.28 -83.3976 7.52644 69.2421 -1.2495 -58.2424 -50.0552 32.6732 GPRESSAVG: 353760 -126.728 77.161 -78.5582 7.30643 67.2891 -1.82931 -65.3293 -33.594 34.6758 TIMING: 353760 CPU: 1124.49, 0.00309461/step Wall: 1124.49, 0.00309461/step, 0.12571 hours remaining, 237.980469 MB of memory in use. ENERGY: 353760 4001.8238 20301.5517 14663.0769 270.9721 -203180.7090 3064.8775 112.3563 0.0000 52127.4818 -108638.5688 299.5774 -160766.0506 -108275.3504 299.0817 -22.8014 7.1051 762305.2489 -8.3684 -8.2544 PRESSURE: 353800 -34.9404 143.827 -202.662 63.7566 -55.582 -80.7608 -26.1682 -139.16 29.3823 GPRESSURE: 353800 -18.7714 169.603 -257.487 11.2011 -22.493 -39.181 -9.91532 -35.0512 37.7384 PRESSAVG: 353800 -69.4588 75.7166 -67.7037 -5.9873 76.5712 25.8988 82.4087 -30.1251 -70.4826 GPRESSAVG: 353800 -72.0595 70.1055 -81.0369 -4.13729 75.0999 29.625 94.9503 -41.3332 -67.5175 TIMING: 353800 CPU: 1124.62, 0.0031052/step Wall: 1124.62, 0.0031052/step, 0.126106 hours remaining, 237.980469 MB of memory in use. ENERGY: 353800 3978.5282 20646.2247 14557.9018 262.4291 -202578.2818 2653.3096 116.2090 0.0000 51864.0479 -108499.6316 298.0634 -160363.6795 -108145.5429 298.5493 -20.3800 -1.1753 763281.9664 -21.1234 -21.4924 PRESSURE: 353840 -196.635 200.009 -37.4449 135.183 159.228 -107.773 109.212 -149.675 78.6727 GPRESSURE: 353840 -204.651 81.8729 -1.86169 114.603 287.447 -171.219 46.8278 -165.309 49.6357 PRESSAVG: 353840 -42.3823 -77.3432 -154.081 -155.365 114.251 -71.4946 13.6045 -129.322 0.887303 GPRESSAVG: 353840 -42.7271 -68.0532 -152.063 -155.037 122.766 -69.9497 13.3603 -135.961 -8.81031 TIMING: 353840 CPU: 1124.74, 0.00313552/step Wall: 1124.74, 0.00313552/step, 0.127302 hours remaining, 237.980469 MB of memory in use. ENERGY: 353840 3985.3309 20546.8842 14619.3570 269.2483 -202831.7826 2783.9939 106.3664 0.0000 52034.5684 -108486.0335 299.0434 -160520.6019 -108132.6718 299.0749 13.7551 44.1440 763404.9367 24.2519 23.7428 PRESSURE: 353880 -308.024 -174.207 -328.919 -185.329 -205.327 90.9619 -249.681 102.588 -208.344 GPRESSURE: 353880 -304.084 -164.048 -399.885 -194.494 -230.888 144.437 -83.5283 113.559 -124.08 PRESSAVG: 353880 -118.596 -80.8121 -40.4869 -112.458 86.016 61.8772 65.2656 51.307 -39.4256 GPRESSAVG: 353880 -124.144 -75.4395 -39.3551 -121.885 82.3726 49.2112 52.9295 71.1697 -29.905 TIMING: 353880 CPU: 1124.87, 0.00313089/step Wall: 1124.87, 0.00313089/step, 0.127079 hours remaining, 237.980469 MB of memory in use. ENERGY: 353880 4052.4883 20484.7614 14570.0673 254.8254 -202965.2031 2797.0772 111.0949 0.0000 52138.0707 -108556.8178 299.6382 -160694.8885 -108198.9950 300.0444 -240.5651 -219.6837 763490.3746 -24.0020 -23.8920 PRESSURE: 353920 -227.88 118.501 96.8121 142.153 305.439 175.716 118.054 244.172 -54.8102 GPRESSURE: 353920 -189.214 85.7476 140.648 206.141 361.172 201.163 117.643 199.738 -57.6409 PRESSAVG: 353920 -109.93 31.0515 -19.6478 36.5137 114.384 30.3534 36.9537 74.2481 28.7423 GPRESSAVG: 353920 -104.32 19.8095 -20.8895 43.6029 115.84 45.4282 47.6351 60.762 21.3952 TIMING: 353920 CPU: 1124.99, 0.00313058/step Wall: 1124.99, 0.00313058/step, 0.127032 hours remaining, 237.980469 MB of memory in use. ENERGY: 353920 4011.7454 20648.7782 14595.6010 246.0650 -202824.0647 2676.4262 106.9797 0.0000 52024.9583 -108513.5108 298.9882 -160538.4691 -108165.0544 299.2316 7.5831 38.1055 763769.3549 11.0654 10.9715 PRESSURE: 353960 -178.467 -146.558 46.068 -115.205 311.103 -402.751 37.3364 -326.092 1.72543 GPRESSURE: 353960 -131.459 -198.17 13.0638 -101.856 305.797 -321.117 19.9705 -240.137 41.013 PRESSAVG: 353960 -50.022 -89.9152 79.6105 -55.2984 -84.9998 -75.0034 89.7827 -5.17788 66.5238 GPRESSAVG: 353960 -45.8588 -94.6337 82.0103 -55.3178 -87.8961 -76.7301 76.6356 -1.55008 68.0343 TIMING: 353960 CPU: 1125.12, 0.00310962/step Wall: 1125.12, 0.00310962/step, 0.126147 hours remaining, 237.980469 MB of memory in use. ENERGY: 353960 4023.0394 20487.7324 14591.0597 256.4581 -202866.5669 3007.5839 112.2505 0.0000 51884.8183 -108503.6245 298.1828 -160388.4429 -108137.6518 299.6316 44.7872 71.7838 763704.2058 -22.8327 -21.9069 PRESSURE: 354000 -392.368 -68.3614 -10.5283 -53.0807 116.386 -29.2737 -89.0642 -6.37982 14.8328 GPRESSURE: 354000 -364.211 -35.6939 -63.3675 -45.4858 71.2563 -41.7381 26.7948 -111.997 86.6428 PRESSAVG: 354000 -33.6411 -70.9186 50.5826 -36.9799 150.517 25.312 3.99222 73.0272 29.8431 GPRESSAVG: 354000 -37.2067 -60.4159 38.742 -34.0693 151.604 16.6314 19.8155 65.9673 28.8506 TIMING: 354000 CPU: 1125.24, 0.00318774/step Wall: 1125.24, 0.00318774/step, 0.12928 hours remaining, 237.980469 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: 354000 4077.9851 20632.6352 14491.8302 240.3071 -203381.6010 3181.9807 115.9691 0.0000 52061.0983 -108579.7953 299.1958 -160640.8936 -108230.1464 299.2562 -87.0497 -68.7706 762839.2510 48.9062 47.7495 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 60.0813 39.9195 18.7784 34.4183 151.613 -43.8801 -93.5923 -7.18169 -362.652 GPRESSURE: 354040 149.155 110.123 104.022 -8.50723 143.207 -158.995 -150.784 55.5317 -364.044 PRESSAVG: 354040 -4.71189 6.60442 66.2412 3.4992 88.7355 -148.748 -32.6456 -122.984 -13.2666 GPRESSAVG: 354040 -1.37803 -0.193664 72.8665 1.57647 88.6133 -146.122 -30.6472 -124.207 -14.0353 TIMING: 354040 CPU: 1125.49, 0.00615198/step Wall: 1125.49, 0.00615198/step, 0.249429 hours remaining, 237.980469 MB of memory in use. ENERGY: 354040 4031.8782 20578.7266 14530.1648 255.6928 -203172.9369 2811.9495 123.3469 0.0000 52256.6698 -108584.5083 300.3198 -160841.1780 -108225.2686 300.3893 -50.3193 -23.8936 763672.8797 23.5857 24.4000 PRESSURE: 354080 -32.1248 95.936 245.344 89.0873 202.71 298.978 134.414 358.667 141.203 GPRESSURE: 354080 -83.3389 152.562 229.518 -91.051 239.263 271.576 109.664 322.838 235.98 PRESSAVG: 354080 -35.3267 15.3414 17.4641 3.77732 -6.07077 48.8525 -100.374 104.913 -39.7573 GPRESSAVG: 354080 -40.6717 28.9757 14.708 3.2273 -7.22224 49.0502 -103.044 102.83 -32.8402 TIMING: 354080 CPU: 1125.61, 0.00312354/step Wall: 1125.61, 0.00312354/step, 0.126608 hours remaining, 237.980469 MB of memory in use. ENERGY: 354080 3975.4132 20578.5231 14586.2348 236.8503 -203178.3847 3014.1841 119.0270 0.0000 52154.5116 -108513.6405 299.7327 -160668.1521 -108151.8735 299.2940 103.9297 130.6348 763098.6275 -27.0516 -26.9114 PRESSURE: 354120 48.2941 -156.048 -182.938 -141.474 156.145 -281.588 -208.99 -200.473 262.078 GPRESSURE: 354120 32.0115 -140.324 -60.6548 -107.294 187.456 -199.205 -68.5225 -124.521 340.782 PRESSAVG: 354120 -73.2032 7.09154 12.3462 8.20211 83.3707 12.4668 -54.6733 76.2588 36.6843 GPRESSAVG: 354120 -75.3362 -5.72238 21.3574 -9.88648 88.4185 18.0258 -61.4041 92.845 34.9901 TIMING: 354120 CPU: 1125.74, 0.0031512/step Wall: 1125.74, 0.00315121/step, 0.127694 hours remaining, 237.980469 MB of memory in use. ENERGY: 354120 3988.1250 20450.7046 14650.7864 251.8705 -203510.9972 3359.6235 113.0089 0.0000 52122.9060 -108573.9724 299.5511 -160696.8785 -108221.0833 300.0026 155.5058 186.7499 762149.4062 15.6173 16.0241 PRESSURE: 354160 -26.8669 -82.9271 -99.9422 -70.0695 -470.69 -215.135 -86.088 -156.237 -395.713 GPRESSURE: 354160 -48.3185 -50.3645 -181.697 19.3139 -366.301 -131.285 -45.5623 -113.733 -397.947 PRESSAVG: 354160 19.3366 11.5231 29.3408 36.0582 23.1439 -107.999 26.2211 -19.0358 0.694098 GPRESSAVG: 354160 25.312 15.7878 26.4776 62.6773 20.3536 -115.406 27.8873 -27.0291 -5.33778 TIMING: 354160 CPU: 1125.87, 0.00313254/step Wall: 1125.87, 0.00313254/step, 0.126903 hours remaining, 237.980469 MB of memory in use. ENERGY: 354160 4081.4918 20294.0018 14620.5326 249.9698 -202810.9987 2702.1628 112.6920 0.0000 52234.1578 -108515.9900 300.1904 -160750.1478 -108152.1448 299.7855 -297.7564 -270.8558 764146.9265 14.3916 13.4426 PRESSURE: 354200 5.85755 150.788 -39.3872 156.33 -73.4403 93.357 -12.0624 62.7633 -73.2312 GPRESSURE: 354200 177.361 104.031 -42.8846 55.2925 -132.592 57.452 75.9959 -5.11904 -93.2166 PRESSAVG: 354200 18.2514 76.7507 -21.1693 83.5019 53.0436 -24.2547 5.42084 -19.0515 -48.2781 GPRESSAVG: 354200 16.58 69.4568 -14.0077 68.1991 53.5788 -27.4001 5.44203 -16.5475 -46.8736 TIMING: 354200 CPU: 1125.99, 0.00313313/step Wall: 1125.99, 0.00313313/step, 0.126892 hours remaining, 237.980469 MB of memory in use. ENERGY: 354200 3974.3476 20393.8847 14570.4193 253.1217 -202756.1607 2696.8242 106.5856 0.0000 52279.3104 -108481.6671 300.4499 -160760.9775 -108129.1771 299.1173 -46.9380 -16.1489 763247.2350 7.6723 7.7617 PRESSURE: 354240 -4.05302 71.1116 189.962 95.7781 -245.977 -94.3581 190.711 -149.273 231.412 GPRESSURE: 354240 -28.3499 178.875 161.525 196.949 -194.669 8.98052 78.3586 -131.495 263.783 PRESSAVG: 354240 25.206 11.6019 37.4414 29.3065 -30.3928 -5.62213 54.3797 -41.4862 9.86806 GPRESSAVG: 354240 28.9077 12.1352 25.5926 62.0183 -31.1744 1.45484 54.0889 -46.28 7.06844 TIMING: 354240 CPU: 1126.12, 0.00312959/step Wall: 1126.12, 0.00312959/step, 0.126714 hours remaining, 237.980469 MB of memory in use. ENERGY: 354240 3962.9430 20642.4868 14613.1342 234.2294 -202859.2091 2816.8742 120.2305 0.0000 52020.5796 -108448.7313 298.9630 -160469.3109 -108086.5157 299.5769 -6.2062 13.5880 764696.2069 1.5604 1.6006 PRESSURE: 354280 -144.961 96.2679 -108.663 140.313 -28.7746 406.413 -91.8951 340.179 411.723 GPRESSURE: 354280 -105.919 43.9816 -39.5404 -55.4418 19.3716 269.838 -151.402 322.432 407.549 PRESSAVG: 354280 -24.367 76.1975 54.1471 106.209 54.302 153.15 46.9408 87.9776 -31.4361 GPRESSAVG: 354280 -33.9635 78.5979 60.1651 73.4351 56.6019 146.309 40.5852 96.1448 -24.5867 TIMING: 354280 CPU: 1126.24, 0.00311942/step Wall: 1126.24, 0.00311942/step, 0.126267 hours remaining, 237.980469 MB of memory in use. ENERGY: 354280 3968.9565 20437.7391 14651.7058 247.5299 -202934.2216 2889.8335 116.5946 0.0000 52136.2669 -108485.5953 299.6278 -160621.8622 -108114.4375 299.3784 79.3290 107.0004 764330.2041 -0.5004 -0.6494 PRESSURE: 354320 -461.224 -148.296 19.7658 -106.388 -35.6356 -151.515 71.9442 -223.05 -346.063 GPRESSURE: 354320 -368.714 -40.4119 -75.0226 -131.629 14.9604 -54.0013 118.535 -167.309 -412.62 PRESSAVG: 354320 -33.2837 -144.021 -23.4151 -96.5894 127.997 51.2316 22.443 -19.26 -51.9376 GPRESSAVG: 354320 -24.7683 -131.84 -23.6641 -92.1523 122.335 54.5269 37.9437 -28.681 -53.7901 TIMING: 354320 CPU: 1126.37, 0.00314685/step Wall: 1126.37, 0.00314686/step, 0.127343 hours remaining, 237.980469 MB of memory in use. ENERGY: 354320 4035.1893 20407.0015 14695.9922 243.4876 -202885.6364 2772.0011 115.0969 0.0000 52133.7629 -108483.1050 299.6135 -160616.8679 -108113.2759 299.0172 -280.9743 -255.4579 765008.0039 14.2585 14.5923 PRESSURE: 354360 97.4584 104.759 -138.665 103.328 -325.144 202.192 -100.766 89.1369 -204.572 GPRESSURE: 354360 175.163 8.90767 -174.25 121.905 -325.026 124.541 34.0718 -15.8409 -204.174 PRESSAVG: 354360 21.099 -99.8208 -15.6406 -73.7478 -86.0207 16.9951 33.184 -75.6086 99.4641 GPRESSAVG: 354360 14.7472 -114.77 -20.7835 -69.8781 -81.7199 24.1563 30.3191 -75.9114 100.414 TIMING: 354360 CPU: 1126.49, 0.00312454/step Wall: 1126.49, 0.00312454/step, 0.126405 hours remaining, 237.980469 MB of memory in use. ENERGY: 354360 3991.7406 20371.8272 14605.0913 227.3316 -202495.4240 2662.5589 115.7653 0.0000 52022.1327 -108498.9763 298.9719 -160521.1091 -108137.7278 299.2782 -144.0862 -118.0126 765543.1279 11.5141 11.1471 PRESSURE: 354400 -21.9922 -240.158 -63.2097 -240.912 53.532 120.964 -66.8051 29.3075 -18.5404 GPRESSURE: 354400 -70.1554 -145.115 -109.892 -210.88 103.254 185.567 29.9059 131.697 63.162 PRESSAVG: 354400 -71.3847 -48.7811 -61.4062 -48.2373 19.4104 12.8482 -44.235 -110.817 -58.8337 GPRESSAVG: 354400 -62.7291 -44.1619 -66.3129 -46.8884 12.385 8.06944 -48.5815 -101.592 -59.2554 TIMING: 354400 CPU: 1126.62, 0.00313118/step Wall: 1126.62, 0.00313118/step, 0.126639 hours remaining, 237.980469 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: 354400 4008.6315 20313.0459 14664.6259 249.4342 -202799.9620 2767.8187 115.8029 0.0000 52198.0236 -108482.5793 299.9828 -160680.6028 -108110.7133 299.0569 4.3331 32.0869 764726.9720 -36.9360 -36.5332 PRESSURE: 354440 -149.928 33.711 -12.9659 -14.4762 185.653 133.514 -54.8063 122.849 311.953 GPRESSURE: 354440 -60.2871 -27.8887 -21.7716 -65.8205 184.761 120.607 -273.635 60.2028 297.832 PRESSAVG: 354440 9.66022 14.7018 68.6842 -16.1737 -5.67477 174.315 32.2923 134.771 -87.0161 GPRESSAVG: 354440 0.232138 18.0458 79.3653 -12.7957 -1.37874 175.221 26.4105 123.284 -82.4645 TIMING: 354440 CPU: 1126.74, 0.00313126/step Wall: 1126.74, 0.00313127/step, 0.126608 hours remaining, 237.980469 MB of memory in use. ENERGY: 354440 3941.0811 20415.7725 14565.1329 256.3763 -202705.4346 2495.3743 108.6092 0.0000 52479.3408 -108443.7474 301.5995 -160923.0883 -108072.3698 299.2588 115.8928 140.7685 763871.1396 -27.6769 -27.8704 PRESSURE: 354480 436.871 88.8488 8.77812 44.9032 -2.67377 77.7053 22.7001 83.9436 -359.326 GPRESSURE: 354480 460.196 235.186 65.7767 16.0308 52.0229 49.2076 96.9271 102.004 -343.921 PRESSAVG: 354480 -8.90951 38.1057 28.2949 -8.74365 11.355 19.5223 31.2838 17.4091 44.6753 GPRESSAVG: 354480 -1.14927 41.0302 24.6388 -26.9064 15.6366 14.2446 33.7152 15.1569 31.5686 TIMING: 354480 CPU: 1126.87, 0.00310668/step Wall: 1126.87, 0.00310668/step, 0.125579 hours remaining, 237.980469 MB of memory in use. ENERGY: 354480 4037.4956 20414.1467 14633.4719 246.9885 -202967.6196 2985.5185 104.1166 0.0000 51882.5871 -108663.2947 298.1699 -160545.8818 -108300.3187 299.0721 24.9570 56.0991 764287.9653 15.7069 15.3520 PRESSURE: 354520 56.0622 32.7086 -238.579 -18.4639 -160.75 -276.261 -217.501 -302.725 -78.0827 GPRESSURE: 354520 181.75 -20.4662 -356.065 -36.9865 -151.365 -265.051 -252.338 -330.323 -133.852 PRESSAVG: 354520 31.2358 2.33672 -140.604 -40.8052 54.2079 8.23543 -130.971 -2.33443 -83.1924 GPRESSAVG: 354520 27.2163 -4.21712 -142.015 -24.2721 53.1651 -1.85051 -132.814 12.8625 -78.3114 TIMING: 354520 CPU: 1126.99, 0.00310833/step Wall: 1126.99, 0.00310833/step, 0.125611 hours remaining, 237.980469 MB of memory in use. ENERGY: 354520 3954.3989 20547.9178 14653.1735 229.0479 -202617.6229 2567.9661 105.0853 0.0000 51919.2946 -108640.7389 298.3809 -160560.0335 -108266.4958 299.1587 -60.9235 -34.4889 764231.2337 0.7504 0.6900 PRESSURE: 354560 -348.466 42.6084 -402.243 -6.20113 19.3673 93.0401 -425.066 67.0612 -202.308 GPRESSURE: 354560 -353.79 -5.53798 -487.344 -8.33072 38.0653 70.468 -234.264 63.0437 -136.151 PRESSAVG: 354560 -35.5516 44.2385 -58.3874 -21.6549 -49.5129 -53.6607 -60.8058 -82.5189 28.0873 GPRESSAVG: 354560 -35.2126 39.5445 -58.0427 -16.3784 -54.6444 -37.7296 -60.5591 -93.4759 32.5888 TIMING: 354560 CPU: 1127.12, 0.00311649/step Wall: 1127.12, 0.00311649/step, 0.125906 hours remaining, 237.980469 MB of memory in use. ENERGY: 354560 3900.7889 20413.8470 14673.1572 245.9432 -202712.5092 2671.5364 106.8919 0.0000 51981.9201 -108718.4245 298.7408 -160700.3446 -108356.5289 298.1538 -177.1355 -150.6252 765224.6447 -18.9924 -19.0894 PRESSURE: 354600 -275.252 -53.6724 63.5993 -51.8881 30.0425 6.52471 89.9561 12.2918 204.283 GPRESSURE: 354600 -150.268 -14.2238 71.0061 17.2851 56.3537 70.9604 -92.4745 -93.5489 124.612 PRESSAVG: 354600 18.1634 53.2562 -95.8467 27.5645 109.159 -11.8338 -90.0707 -30.6124 -62.055 GPRESSAVG: 354600 17.0689 57.9314 -94.3023 22.0821 107.002 -16.0672 -84.5877 -27.7502 -60.0512 TIMING: 354600 CPU: 1127.24, 0.00312196/step Wall: 1127.24, 0.00312195/step, 0.126092 hours remaining, 237.980469 MB of memory in use. ENERGY: 354600 3982.0357 20427.5274 14654.2316 250.7268 -203045.0178 2927.3623 113.9675 0.0000 51987.1425 -108702.0240 298.7708 -160689.1665 -108332.0532 298.7195 -13.6422 10.2328 764943.1062 21.7559 21.3400 PRESSURE: 354640 -9.4245 86.1591 68.6158 124.786 183.511 -14.5629 98.8087 28.2101 -213.684 GPRESSURE: 354640 2.11154 170.606 -10.6214 -29.6484 215.284 -14.7294 157.317 -20.1417 -166.064 PRESSAVG: 354640 -163.476 26.3719 -5.70035 47.2778 30.3728 -48.699 26.7711 -17.679 -55.254 GPRESSAVG: 354640 -159.877 31.6801 -7.43041 35.5259 36.5446 -46.265 28.1491 -21.733 -64.7513 TIMING: 354640 CPU: 1127.37, 0.00313073/step Wall: 1127.37, 0.00313074/step, 0.126412 hours remaining, 237.980469 MB of memory in use. ENERGY: 354640 3943.8742 20319.8801 14631.1416 253.4783 -202829.3803 2753.7513 117.0195 0.0000 52101.1049 -108709.1304 299.4258 -160810.2353 -108346.5210 298.5917 -13.1991 17.1103 765040.9976 -62.7858 -62.6946 PRESSURE: 354680 -74.0096 8.28546 68.0368 58.3846 238.912 -55.4759 95.8936 -20.6407 444.236 GPRESSURE: 354680 25.24 -3.73043 -8.58219 -13.5826 258.12 -24.5581 -28.8089 -127.717 401.285 PRESSAVG: 354680 -87.52 -107.359 -21.3619 -55.244 36.8948 -137.644 7.32686 -112.219 2.10635 GPRESSAVG: 354680 -89.9907 -103.384 -18.9895 -50.1444 34.1693 -138.296 4.4206 -116.804 7.36723 TIMING: 354680 CPU: 1127.49, 0.00313732/step Wall: 1127.49, 0.00313732/step, 0.126643 hours remaining, 237.980469 MB of memory in use. ENERGY: 354680 3943.6181 20438.9398 14666.4778 241.3464 -203008.2539 3046.7524 109.5900 0.0000 51890.0634 -108671.4660 298.2129 -160561.5293 -108303.3001 298.7111 203.0459 228.2149 763867.7868 -16.1730 -16.1514 PRESSURE: 354720 31.2425 -88.7605 110.361 -91.0204 -141.043 55.8251 164.51 99.4722 -458.131 GPRESSURE: 354720 -30.126 -46.7355 164.04 -94.0685 -113.093 -65.3855 98.5024 75.9838 -362.892 PRESSAVG: 354720 -13.3954 -15.2663 59.3322 10.6869 68.4299 44.5368 91.5624 88.8251 38.019 GPRESSAVG: 354720 -12.1437 -18.3001 57.0868 15.633 70.1654 34.7829 86.6539 93.1517 35.878 TIMING: 354720 CPU: 1127.62, 0.00314567/step Wall: 1127.62, 0.00314567/step, 0.126945 hours remaining, 237.980469 MB of memory in use. ENERGY: 354720 4000.4386 20397.4840 14623.6195 232.6107 -202591.6285 2490.2238 107.2061 0.0000 52067.8683 -108672.1774 299.2348 -160740.0457 -108297.1158 298.7935 -189.3105 -168.7039 764406.1744 31.0178 31.2999 PRESSURE: 354760 -31.5808 25.9983 -219.538 9.95389 -93.1771 -262.843 -132.859 -251.573 287.717 GPRESSURE: 354760 80.8496 63.0659 -250.99 -14.0855 -115.257 -279.045 -115.39 -157.392 297.888 PRESSAVG: 354760 -58.1867 35.6816 -44.8359 19.5837 57.3669 -175.674 38.2383 -153.944 -67.7634 GPRESSAVG: 354760 -61.3433 31.7797 -35.9044 24.3595 54.5041 -166.18 32.8297 -141.791 -61.7273 TIMING: 354760 CPU: 1127.74, 0.00310164/step Wall: 1127.74, 0.00310164/step, 0.125134 hours remaining, 237.980469 MB of memory in use. ENERGY: 354760 4016.1617 20553.1554 14650.5074 244.8562 -202972.0987 2908.7887 108.9280 0.0000 51854.7934 -108634.9080 298.0102 -160489.7014 -108281.8556 298.2524 54.3197 87.8269 764385.6059 -22.8611 -22.8555 PRESSURE: 354800 107.299 -62.5578 -38.5643 -88.6198 251.031 27.039 30.3103 14.9935 150.79 GPRESSURE: 354800 108.841 -46.3167 -7.36044 -54.1957 321.131 90.0947 -16.0147 -144.177 149.51 PRESSAVG: 354800 54.8849 32.4972 -151.956 17.4396 -61.684 -114.988 -70.2609 -116.337 52.9241 GPRESSAVG: 354800 59.5486 34.1228 -159.606 8.1626 -58.7139 -119.461 -64.863 -126.287 46.2461 TIMING: 354800 CPU: 1127.86, 0.00309757/step Wall: 1127.86, 0.00309757/step, 0.124935 hours remaining, 237.980469 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: 354800 3874.9245 20510.2970 14605.8894 259.8316 -202995.6783 3024.6041 107.9239 0.0000 52022.3651 -108589.8427 298.9732 -160612.2078 -108227.4058 298.9681 169.7070 193.1606 764546.8143 15.3750 15.6936 PRESSURE: 354840 -181.691 143.08 25.3702 87.0179 -74.0677 -191.01 44.5119 -279.863 36.2389 GPRESSURE: 354840 -158.404 148.167 -26.1501 -94.7938 27.7656 -174.314 8.07079 -218.309 -14.7763 PRESSAVG: 354840 -15.1396 -85.7387 -48.7722 -129.776 58.2282 -95.1888 -11.1069 -137.88 -73.2321 GPRESSAVG: 354840 -20.8712 -83.4216 -53.7104 -125.691 58.2466 -87.4022 -13.5212 -141.175 -70.0262 TIMING: 354840 CPU: 1127.99, 0.00310857/step Wall: 1127.99, 0.00310857/step, 0.125345 hours remaining, 237.980469 MB of memory in use. ENERGY: 354840 4054.0903 20454.7303 14592.6328 242.7946 -203205.1029 2945.8640 106.3873 0.0000 52137.6332 -108670.9704 299.6357 -160808.6036 -108309.1337 299.2002 -73.1733 -48.4716 764662.0869 -10.0478 -10.8836 PRESSURE: 354880 31.0483 -202.851 217.518 -276.046 260.368 75.9067 196.678 -31.6949 165.931 GPRESSURE: 354880 -29.6811 -112.502 312.421 -106.318 359.578 98.2045 237.411 5.59589 190.626 PRESSAVG: 354880 -143.137 23.2041 -4.10566 -39.8464 58.6979 43.7687 0.20482 -62.28 48.8917 GPRESSAVG: 354880 -138.659 25.2823 -2.29355 -37.6169 54.4835 34.434 8.25169 -58.4076 51.183 TIMING: 354880 CPU: 1128.11, 0.00309386/step Wall: 1128.11, 0.00309386/step, 0.124717 hours remaining, 237.980469 MB of memory in use. ENERGY: 354880 3921.2237 20367.1096 14578.2629 241.4151 -203153.8629 3320.7867 110.9774 0.0000 51925.2416 -108688.8458 298.4151 -160614.0874 -108316.8500 298.3509 152.4490 173.5078 763683.5916 -11.8490 -10.9976 PRESSURE: 354920 360.09 -113.951 -55.6106 -203.111 333.177 -8.10127 -97.8991 -94.9989 -0.611191 GPRESSURE: 354920 379.697 -91.8114 -180.805 -194.545 331.872 -51.9319 -69.4865 -7.17775 48.6662 PRESSAVG: 354920 17.3389 77.3085 44.7011 -4.53234 87.0665 10.3373 6.69507 -92.8733 48.1038 GPRESSAVG: 354920 16.4397 72.6542 47.7841 -6.65178 87.0907 10.8829 2.06183 -93.5285 47.273 TIMING: 354920 CPU: 1128.24, 0.00308867/step Wall: 1128.24, 0.00308867/step, 0.124474 hours remaining, 237.980469 MB of memory in use. ENERGY: 354920 3991.2860 20626.1667 14643.4730 241.5453 -203264.1736 3104.9713 112.5915 0.0000 51809.8453 -108734.2945 297.7519 -160544.1398 -108376.2648 297.7351 230.8854 253.4117 764442.4658 50.8364 50.2678 PRESSURE: 354960 122.575 167.62 62.2537 108.694 -194.056 126.069 11.7034 131.499 -121.885 GPRESSURE: 354960 170.671 140.293 167.525 46.1632 -126.19 160.041 -49.4816 16.3562 -145.839 PRESSAVG: 354960 21.4437 9.42442 88.628 -70.0037 86.0614 6.28766 41.8396 -30.6891 -3.08184 GPRESSAVG: 354960 28.4214 7.3653 95.9747 -68.0494 89.543 10.2827 34.3238 -30.2484 -10.9346 TIMING: 354960 CPU: 1128.36, 0.00309834/step Wall: 1128.36, 0.00309835/step, 0.124829 hours remaining, 237.980469 MB of memory in use. ENERGY: 354960 4068.1216 20496.5985 14556.4746 251.1618 -202989.4345 2644.2145 114.5484 0.0000 52133.2043 -108725.1110 299.6102 -160858.3152 -108351.5343 298.9387 -64.4551 -33.7861 764957.2259 34.8078 35.6766 PRESSURE: 355000 -284.04 -101.785 146.588 -119.552 -450.343 -152.882 102.445 -49.2865 133.629 GPRESSURE: 355000 -191.905 -94.1625 153.311 -71.065 -406.924 -139.993 -26.7119 -61.0397 77.0747 PRESSAVG: 355000 40.0024 18.8104 61.4212 -19.4737 -78.9282 65.527 13.9467 113.517 -46.6965 GPRESSAVG: 355000 29.5692 21.1798 56.8665 -14.8376 -75.4432 60.7291 19.367 118.427 -39.9237 TIMING: 355000 CPU: 1128.49, 0.0031656/step Wall: 1128.49, 0.0031656/step, 0.127503 hours remaining, 237.980469 MB of memory in use. ENERGY: 355000 3964.8648 20468.3041 14574.3811 249.2794 -202572.2820 2684.7034 108.8198 0.0000 51807.2846 -108714.6449 297.7372 -160521.9295 -108346.1588 298.6490 -200.2516 -173.9182 766260.9110 -28.5407 -28.5992 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 -44.9878 -71.4129 -119.03 -47.9508 -97.9065 10.5262 -160.273 98.3014 12.7227 GPRESSURE: 355040 -34.6126 -116.571 -112.295 -56.7041 -7.60956 -24.4678 -110.766 190.638 4.94632 PRESSAVG: 355040 63.9975 51.4072 -13.6097 56.1149 -113.74 -8.60909 -63.2567 106.567 -20.3658 GPRESSAVG: 355040 71.5105 62.8778 -10.4246 45.1253 -121.249 4.59311 -51.0561 95.1487 -20.8278 TIMING: 355040 CPU: 1128.7, 0.00529819/step Wall: 1128.7, 0.00529819/step, 0.21334 hours remaining, 237.980469 MB of memory in use. ENERGY: 355040 4037.4002 20658.0335 14621.6370 229.0599 -202927.9025 2792.0147 108.1245 0.0000 51776.3409 -108705.2917 297.5593 -160481.6326 -108341.7930 297.4689 -43.3905 -12.4253 765320.0326 -23.3694 -23.5222 PRESSURE: 355080 -53.0803 -86.0496 64.417 -44.0134 135.523 235.804 23.334 192.263 55.2951 GPRESSURE: 355080 7.59957 -75.7947 79.3654 23.5401 181.612 193.922 -32.4459 166.488 3.60107 PRESSAVG: 355080 -37.353 -24.8342 30.4242 0.992854 43.8534 38.9503 -5.19041 61.6205 -6.06459 GPRESSAVG: 355080 -41.6902 -28.0902 31.0782 1.14458 50.1819 25.5381 -19.6736 69.5687 -8.11334 TIMING: 355080 CPU: 1128.82, 0.00312946/step Wall: 1128.82, 0.00312946/step, 0.125978 hours remaining, 237.980469 MB of memory in use. ENERGY: 355080 4011.7984 20439.6343 14619.3344 249.2120 -202916.4708 2819.3134 107.8586 0.0000 51974.0527 -108695.2670 298.6956 -160669.3198 -108334.8480 298.8693 45.9126 64.2708 766612.1131 0.1453 0.1261 PRESSURE: 355120 -111.416 -157.096 302.246 -90.675 100.247 17.0683 268.928 -86.4963 101.182 GPRESSURE: 355120 -5.67939 -119.862 229.467 -60.9596 72.4888 28.8243 264.368 -73.73 102.142 PRESSAVG: 355120 -70.0401 49.2685 120.593 109.983 43.0998 116.976 73.0273 30.977 58.741 GPRESSAVG: 355120 -67.7262 47.6059 114.7 110.507 38.3179 116.219 78.0368 31.203 61.128 TIMING: 355120 CPU: 1128.95, 0.00308509/step Wall: 1128.95, 0.00308508/step, 0.124157 hours remaining, 237.980469 MB of memory in use. ENERGY: 355120 4041.2420 20549.0177 14650.6430 241.0176 -203550.5483 3431.5161 122.3725 0.0000 51867.6007 -108647.1387 298.0838 -160514.7394 -108288.4259 298.8459 30.0040 56.3170 765467.5957 10.6003 10.5732 PRESSURE: 355160 247.691 152.347 -162.842 177.82 38.997 278.886 -175.178 191.79 11.3049 GPRESSURE: 355160 250.353 164.08 -182.833 126.171 68.2849 225.794 -100.028 128.527 65.7497 PRESSAVG: 355160 -41.6963 -32.5988 -7.65252 13.3293 67.0323 144.777 -22.2774 40.2843 42.4406 GPRESSAVG: 355160 -45.9735 -34.4465 -10.909 5.94542 74.0445 148.111 -12.3747 39.8156 40.6569 TIMING: 355160 CPU: 1129.07, 0.00310072/step Wall: 1129.07, 0.00310072/step, 0.124752 hours remaining, 237.980469 MB of memory in use. ENERGY: 355160 3951.3991 20592.6682 14554.7479 252.8799 -203056.5194 2999.6258 123.2856 0.0000 51933.0990 -108648.8139 298.4602 -160581.9129 -108293.7259 299.1817 99.3309 128.1291 766449.3466 22.5922 22.9093 PRESSURE: 355200 -56.2683 220.528 51.6886 142.368 354.924 36.9373 11.3496 39.2466 -257.438 GPRESSURE: 355200 33.798 235.657 -2.77727 133.833 310.883 -14.6758 -22.6668 99.9986 -215.096 PRESSAVG: 355200 69.5446 -21.3487 76.8769 -57.0817 -4.4343 110.437 52.5742 73.8115 2.31414 GPRESSAVG: 355200 74.3012 -24.34 76.0799 -43.5481 -13.4899 108.506 40.0778 74.3131 6.3009 TIMING: 355200 CPU: 1129.19, 0.0030854/step Wall: 1129.19, 0.00308541/step, 0.124102 hours remaining, 237.980469 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: 355200 4028.7789 20553.0242 14577.2061 238.2065 -203295.9387 3118.3201 108.0567 0.0000 52052.6501 -108619.6961 299.1473 -160672.3462 -108263.9653 299.3346 13.7393 43.1951 766317.1842 22.4748 22.3707 PRESSURE: 355240 -6.32403 141.314 85.1805 15.1838 -23.2049 27.4956 27.0543 17.1173 434.433 GPRESSURE: 355240 -89.5948 65.8334 190.355 -3.5055 132.87 -31.7816 -0.554482 78.91 426.759 PRESSAVG: 355240 -62.1381 5.79969 -4.79357 -99.2878 25.6044 38.3836 -61.0505 36.6378 -34.6451 GPRESSAVG: 355240 -65.0543 7.36065 1.71617 -102.001 34.2726 38.1734 -59.0187 34.3087 -40.3475 TIMING: 355240 CPU: 1129.32, 0.00308013/step Wall: 1129.32, 0.00308013/step, 0.123855 hours remaining, 237.980469 MB of memory in use. ENERGY: 355240 3932.7078 20443.6810 14610.0822 249.8852 -202818.2388 2852.3470 116.1218 0.0000 52080.5458 -108532.8679 299.3076 -160613.4137 -108169.8229 298.9568 134.9679 156.6781 766833.0142 -23.7263 -23.7097 PRESSURE: 355280 170.512 -198.374 472.555 -313.792 25.3214 -132.622 450.277 -56.5831 266.119 GPRESSURE: 355280 188.745 -157.84 443.693 -293.939 33.7585 -79.1835 267.142 -45.2471 317.45 PRESSAVG: 355280 12.5572 26.6916 95.6058 -91.1189 -33.7277 -76.6679 40.7602 -39.2677 -56.0282 GPRESSAVG: 355280 11.5753 17.1516 93.7282 -98.219 -39.0041 -66.0243 47.559 -41.0891 -50.0666 TIMING: 355280 CPU: 1129.44, 0.0030876/step Wall: 1129.44, 0.0030876/step, 0.124122 hours remaining, 237.980469 MB of memory in use. ENERGY: 355280 3998.6920 20454.4961 14618.8583 248.1404 -203104.6458 2815.9267 114.4981 0.0000 52294.8102 -108559.2241 300.5390 -160854.0343 -108186.9336 298.7673 153.9843 179.9843 765528.8612 -25.7329 -25.8318 PRESSURE: 355320 110.474 157.287 -213.456 44.5379 9.64873 -58.0435 -133.555 -7.59206 174.024 GPRESSURE: 355320 93.9139 105.961 -282.955 80.0755 117.777 -124.81 -0.607056 -12.7669 168.071 PRESSAVG: 355320 5.52744 -80.6831 -23.68 -201.93 -6.27111 -20.9532 9.22653 47.819 -18.4502 GPRESSAVG: 355320 6.79705 -67.3466 -37.3028 -197.104 -2.13919 -33.5214 11.8609 40.4176 -21.9439 TIMING: 355320 CPU: 1129.57, 0.00311509/step Wall: 1129.57, 0.00311509/step, 0.125192 hours remaining, 237.980469 MB of memory in use. ENERGY: 355320 3951.1860 20559.5680 14576.0759 251.7462 -203113.0718 3031.4132 102.1348 0.0000 52106.7892 -108534.1584 299.4584 -160640.9477 -108178.3654 298.9648 98.0487 126.5874 765196.2130 -6.3980 -5.7620 PRESSURE: 355360 -228.075 67.1138 141.779 -22.3904 -23.8837 -38.1018 277.467 -19.9808 -89.5041 GPRESSURE: 355360 -55.9805 69.1585 112.198 18.0665 -99.2871 12.4224 191.444 7.68433 -104.159 PRESSAVG: 355360 -32.532 83.097 -67.6381 -16.1683 -4.16388 -4.21622 43.8717 37.9457 14.5867 GPRESSAVG: 355360 -29.9262 71.2081 -59.2364 -4.26158 -4.43364 6.00328 30.9954 46.213 13.1954 TIMING: 355360 CPU: 1129.69, 0.00313565/step Wall: 1129.69, 0.00313565/step, 0.125983 hours remaining, 237.980469 MB of memory in use. ENERGY: 355360 3973.1247 20423.7756 14579.9113 244.7778 -203225.1307 3049.8557 119.8786 0.0000 52238.4804 -108595.3266 300.2153 -160833.8070 -108225.9605 299.2980 -113.8208 -86.4757 764954.9908 -7.3697 -7.0548 PRESSURE: 355400 194.646 -40.1823 41.1573 -50.1449 -148.554 239.612 159.612 196.351 15.9567 GPRESSURE: 355400 113.769 -94.5883 44.8655 -99.2901 -18.8626 271.322 223.307 264.87 53.2437 PRESSAVG: 355400 1.02686 -9.95328 -4.43163 -58.3276 40.6495 27.241 133.728 12.3132 50.0781 GPRESSAVG: 355400 -1.39486 -9.92291 -4.01854 -68.1067 42.2314 20.8582 134.376 17.7125 51.7904 TIMING: 355400 CPU: 1129.82, 0.00313412/step Wall: 1129.82, 0.00313412/step, 0.125887 hours remaining, 237.980469 MB of memory in use. ENERGY: 355400 3999.1117 20547.9539 14635.4472 251.9848 -203525.3000 3417.6308 121.5850 0.0000 52080.4706 -108471.1159 299.3072 -160551.5865 -108112.1499 299.8043 20.6829 49.3833 762844.4693 30.5848 30.8757 PRESSURE: 355440 -97.2699 -55.7424 191.934 14.4862 -112.673 -68.2519 228.807 -186.36 -205.175 GPRESSURE: 355440 -144.753 6.97116 88.4878 73.004 -18.199 -32.683 270.973 -60.0991 -173.775 PRESSAVG: 355440 17.9881 -19.2172 -0.617908 6.61701 -19.4361 153.54 79.8016 60.4746 4.89175 GPRESSAVG: 355440 18.7141 -17.7599 5.355 6.17933 -20.5287 153.433 87.7345 54.4373 4.73829 TIMING: 355440 CPU: 1129.94, 0.00312781/step Wall: 1129.94, 0.0031278/step, 0.125599 hours remaining, 237.980469 MB of memory in use. ENERGY: 355440 4092.9495 20597.8961 14690.3226 261.9855 -203007.3410 2750.5718 110.1405 0.0000 51994.9771 -108508.4978 298.8158 -160503.4749 -108139.6059 299.3967 -138.3726 -112.2423 763780.0877 1.1479 0.9745 PRESSURE: 355480 130.994 68.3409 -37.6967 203.356 -194.842 -63.772 -60.1621 -219.899 -94.71 GPRESSURE: 355480 145.943 5.05916 -71.7404 224.581 -189.764 -63.1955 -79.6117 -229.421 -37.1486 PRESSAVG: 355480 29.0488 -59.7973 -133.107 49.9452 -52.0776 -16.4161 -125.66 -160.456 -46.5222 GPRESSAVG: 355480 29.7135 -62.8436 -135.554 50.3993 -54.8601 -18.3316 -132.107 -153.922 -43.4128 TIMING: 355480 CPU: 1130.07, 0.00310389/step Wall: 1130.07, 0.00310389/step, 0.124604 hours remaining, 237.980469 MB of memory in use. ENERGY: 355480 3980.0916 20535.2570 14586.0708 260.8123 -202929.7123 2883.9359 109.9852 0.0000 51980.8410 -108592.7185 298.7346 -160573.5595 -108225.7544 298.9090 -52.8526 -26.9898 764451.7184 -23.1837 -22.8531 PRESSURE: 355520 -107.727 -255.501 129.093 -141.544 116.368 77.3027 136.058 -26.2755 -36.7155 GPRESSURE: 355520 -69.9943 -285.792 112.393 -106.338 186.407 30.0359 214.95 -74.697 -58.1439 PRESSAVG: 355520 126.04 -84.334 107.203 43.3188 59.7259 10.8811 93.7053 -115.201 9.69615 GPRESSAVG: 355520 126.016 -75.0736 102.476 43.8479 59.706 8.81267 105.415 -115.949 8.5402 TIMING: 355520 CPU: 1130.19, 0.00311849/step Wall: 1130.19, 0.00311849/step, 0.125155 hours remaining, 237.980469 MB of memory in use. ENERGY: 355520 3937.6795 20626.4344 14674.0457 249.5566 -203178.0102 3206.1373 113.2176 0.0000 51732.6430 -108638.2961 297.3082 -160370.9392 -108286.7911 298.6672 -9.3584 19.4229 763827.5517 65.1541 64.7541 PRESSURE: 355560 -143.867 -17.3716 49.8915 30.8642 174.573 188.235 35.414 119.784 -597.176 GPRESSURE: 355560 -183.926 23.6093 46.3106 57.2698 171.66 104.392 6.81608 219.118 -473.999 PRESSAVG: 355560 -106.921 -110.177 -4.90498 -26.5097 -64.7831 70.6651 2.52706 -33.1338 33.8644 GPRESSAVG: 355560 -100.97 -105.634 3.96845 -40.4017 -66.3628 67.0623 -7.54365 -22.3744 29.6793 TIMING: 355560 CPU: 1130.32, 0.00312316/step Wall: 1130.32, 0.00312317/step, 0.125308 hours remaining, 237.980469 MB of memory in use. ENERGY: 355560 3994.5488 20637.0895 14648.2151 247.5051 -203452.2061 3193.8661 109.5201 0.0000 52033.6906 -108587.7710 299.0383 -160621.4616 -108225.5289 299.0138 -188.8232 -162.0882 763833.9862 -45.9466 -45.8846 PRESSURE: 355600 152.468 -1.50866 183.192 -19.2433 -101.693 211.459 124.658 277.702 72.9089 GPRESSURE: 355600 105.794 -139.408 257.564 38.5849 -10.7741 236.199 135.078 278.099 100.678 PRESSAVG: 355600 72.5948 -126.947 73.3908 -112.996 11.7259 148.291 36.7619 156.433 15.9307 GPRESSAVG: 355600 64.6777 -124.031 74.2147 -109.006 20.0204 150.134 48.206 149.407 16.3495 TIMING: 355600 CPU: 1130.44, 0.00312112/step Wall: 1130.44, 0.00312113/step, 0.125192 hours remaining, 237.980469 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: 355600 4004.0591 20417.2304 14614.3388 254.7121 -203171.8664 3082.6002 101.4572 0.0000 52161.4687 -108536.0000 299.7727 -160697.4687 -108173.0240 299.1190 41.2281 65.2327 764626.9372 33.4171 33.6826 PRESSURE: 355640 -111.953 7.46691 86.7843 -40.632 133.758 -101.454 -43.3954 3.75513 81.0031 GPRESSURE: 355640 37.3417 -113.176 16.1696 -23.664 52.2641 -57.9075 35.3555 -75.2906 101.585 PRESSAVG: 355640 26.451 -13.4192 24.7908 -52.8715 30.3071 -39.8304 -70.3356 51.9808 47.8948 GPRESSAVG: 355640 22.6321 -30.5531 17.31 -41.502 30.9245 -37.0724 -78.5882 47.1374 50.8377 TIMING: 355640 CPU: 1130.57, 0.00316056/step Wall: 1130.57, 0.00316056/step, 0.126738 hours remaining, 237.980469 MB of memory in use. ENERGY: 355640 4010.6570 20402.1514 14687.2446 251.3196 -203578.0099 3286.7521 101.9419 0.0000 52330.4624 -108507.4808 300.7439 -160837.9433 -108140.5442 299.4554 34.2695 63.7304 763469.0972 34.8843 34.7981 PRESSURE: 355680 390.465 22.2446 -30.3781 14.6689 67.8357 195.471 -148.12 230.067 -55.4697 GPRESSURE: 355680 342.264 -19.541 19.1785 -86.1252 151.914 119.727 -6.80255 178.263 9.26052 PRESSAVG: 355680 -4.64231 -103.345 2.93 -130.191 -82.8412 -45.0881 -123.796 19.9864 12.5247 GPRESSAVG: 355680 -2.1135 -102.923 7.13164 -135.128 -85.8503 -44.1764 -122.13 22.7357 14.5382 TIMING: 355680 CPU: 1130.69, 0.00312033/step Wall: 1130.69, 0.00312032/step, 0.12509 hours remaining, 237.980469 MB of memory in use. ENERGY: 355680 4033.0809 20486.0805 14605.2080 262.8178 -203007.5989 3110.0416 108.1145 0.0000 51962.6243 -108439.6311 298.6299 -160402.2554 -108082.8348 299.7157 134.2771 167.8128 764749.2587 -24.9863 -24.4752 PRESSURE: 355720 -110.671 48.6088 232.225 84.9697 -114.221 -166.06 169.942 -169.255 -221.577 GPRESSURE: 355720 -123.975 143.136 112.08 32.1399 -108.699 -171.945 180.476 -35.2796 -156.845 PRESSAVG: 355720 66.2682 -61.2854 47.3778 -46.4107 21.6152 51.201 -52.0879 56.4719 75.2081 GPRESSAVG: 355720 71.1864 -56.4234 47.8347 -49.5405 19.0096 50.1891 -52.8456 56.2241 72.0009 TIMING: 355720 CPU: 1130.82, 0.00311692/step Wall: 1130.82, 0.00311692/step, 0.124919 hours remaining, 237.980469 MB of memory in use. ENERGY: 355720 3969.2537 20452.3460 14711.1972 255.3380 -202746.4870 2921.2710 111.2166 0.0000 52020.7297 -108305.1349 298.9638 -160325.8646 -107940.5471 299.5595 -148.8230 -129.8399 765251.9344 54.3638 54.0656 PRESSURE: 355760 85.1186 -124.824 -74.545 -14.8077 151.956 265.169 -93.4414 274.071 51.8621 GPRESSURE: 355760 93.9562 -262.787 -25.8788 -5.4037 151.27 166.065 -84.5205 298.835 113.497 PRESSAVG: 355760 24.6111 -26.5862 4.66616 50.9776 74.1576 -24.8035 -33.3509 -22.5783 -34.0748 GPRESSAVG: 355760 25.5574 -32.8202 2.22232 63.9943 75.0484 -27.0193 -35.466 -13.9665 -34.7388 TIMING: 355760 CPU: 1130.94, 0.00310177/step Wall: 1130.94, 0.00310177/step, 0.124277 hours remaining, 237.980469 MB of memory in use. ENERGY: 355760 3928.5991 20638.0212 14717.2784 274.2626 -202708.7040 2941.8024 116.2401 0.0000 51800.3417 -108292.1587 297.6973 -160092.5004 -107935.4230 299.7006 96.3122 119.5745 764562.1325 21.5646 21.9557 PRESSURE: 355800 103.075 -89.8336 323.661 17.6593 81.2286 -59.7047 296.829 21.143 88.5575 GPRESSURE: 355800 105.876 -76.4712 326.995 -34.1601 138.313 -3.91482 222.367 41.2255 106.563 PRESSAVG: 355800 -21.0544 -129.161 11.4073 -20.3032 11.0554 76.6396 -7.85634 103.815 5.18526 GPRESSAVG: 355800 -24.759 -123.875 17.1995 -39.1053 9.67513 80.4208 -8.09115 94.3563 9.75575 TIMING: 355800 CPU: 1131.07, 0.00313627/step Wall: 1131.07, 0.00313628/step, 0.125625 hours remaining, 237.980469 MB of memory in use. ENERGY: 355800 3995.0351 20473.1575 14659.9558 261.5541 -202843.1720 2770.4497 116.8586 0.0000 52305.3928 -108260.7685 300.5998 -160566.1612 -107882.1611 298.9378 90.9537 116.9173 765280.7736 -1.6046 -1.7760 PRESSURE: 355840 -168.642 -220.222 -32.4884 -151.081 -31.4313 73.3907 -0.061544 171.413 227.229 GPRESSURE: 355840 -96.8906 -270.326 -45.7441 -265.58 13.5727 14.8223 139.718 158.428 177.506 PRESSAVG: 355840 -94.6486 -158.889 36.4882 -67.5562 -59.4556 -92.8136 33.5125 11.4696 -31.7087 GPRESSAVG: 355840 -91.4877 -156.798 25.2202 -54.3101 -53.3126 -93.2058 42.7953 12.2545 -40.1885 TIMING: 355840 CPU: 1131.19, 0.00310092/step Wall: 1131.19, 0.00310092/step, 0.124175 hours remaining, 237.980469 MB of memory in use. ENERGY: 355840 3937.3813 20473.1873 14614.8191 248.1195 -202510.6830 2693.6152 104.2259 0.0000 52125.1864 -108314.1484 299.5642 -160439.3348 -107946.3450 299.3235 9.0520 31.3961 765408.3200 -61.9377 -61.6629 PRESSURE: 355880 134.24 158.107 -211.051 145.633 -27.6242 -138.414 -148.528 -69.1275 61.946 GPRESSURE: 355880 158.99 40.4385 -267.712 122.473 43.4419 -95.0073 -140.477 1.42193 67.5735 PRESSAVG: 355880 140.822 -92.7805 -122.858 -66.3978 -61.5108 -30.4122 -75.2578 50.1364 -20.3326 GPRESSAVG: 355880 136.377 -100.895 -112.233 -75.0358 -59.6251 -20.8334 -85.6223 33.3949 -19.499 TIMING: 355880 CPU: 1131.31, 0.00311243/step Wall: 1131.31, 0.00311243/step, 0.124601 hours remaining, 237.980469 MB of memory in use. ENERGY: 355880 3929.8748 20452.4450 14610.7358 257.8747 -202804.4752 3020.5308 103.0295 0.0000 52023.9389 -108406.0456 298.9823 -160429.9846 -108034.3209 298.8679 56.1873 90.0018 764143.7854 19.6594 19.0843 PRESSURE: 355920 -121.825 -67.6235 56.3746 -108.179 47.2648 375.804 144.814 331.81 106.133 GPRESSURE: 355920 -125.934 13.0508 57.8698 -99.0196 78.9222 389.75 32.1081 325.771 151.75 PRESSAVG: 355920 -33.4003 -9.17805 -115.75 -33.0126 34.3564 -46.1107 -40.7659 -16.1 72.6255 GPRESSAVG: 355920 -34.0739 -2.75429 -119.012 -23.2338 32.0739 -47.5468 -45.5495 -10.6084 76.206 TIMING: 355920 CPU: 1131.44, 0.00312691/step Wall: 1131.44, 0.00312691/step, 0.125146 hours remaining, 237.980469 MB of memory in use. ENERGY: 355920 4020.7516 20376.4826 14674.5387 248.1775 -203012.0898 2953.0416 110.8378 0.0000 52211.8314 -108416.4286 300.0621 -160628.2600 -108057.7691 299.5255 10.5243 34.9129 763509.7939 24.5272 24.7353 PRESSURE: 355960 -327.653 124.069 -258.268 46.6381 -176.764 -43.7954 -145.352 -142.557 -151.32 GPRESSURE: 355960 -286.397 121.306 -112.341 -37.5067 -163.989 -21.1244 -144.774 -121.46 -117.862 PRESSAVG: 355960 49.8875 -14.6539 -184.661 -69.3408 70.7153 78.9066 -82.899 -11.5626 -8.78219 GPRESSAVG: 355960 48.5002 -9.20312 -177.898 -78.3514 65.7998 74.5002 -73.5853 -2.10647 -3.90216 TIMING: 355960 CPU: 1131.56, 0.00313052/step Wall: 1131.56, 0.00313053/step, 0.125256 hours remaining, 237.980469 MB of memory in use. ENERGY: 355960 4030.1718 20581.9104 14604.7220 269.2903 -202986.8465 2732.3080 112.3477 0.0000 52225.3653 -108430.7311 300.1399 -160656.0963 -108060.8785 300.0702 -218.5790 -189.4161 764527.0032 37.2736 36.7993 PRESSURE: 356000 -64.1727 10.1411 -153.49 -117.437 -247.856 38.9962 -76.3413 -42.0417 -325.665 GPRESSURE: 356000 -82.7692 45.7605 -232.721 -159.592 -210.909 83.5237 -112.234 -171.725 -254.313 PRESSAVG: 356000 -99.5522 67.6409 -148.275 -45.3918 122.959 -71.4758 -48.2742 -162.286 -42.0791 GPRESSAVG: 356000 -98.3439 57.7973 -158.816 -41.9717 121.332 -70.1695 -51.3858 -160.879 -42.6901 TIMING: 356000 CPU: 1131.69, 0.00316337/step Wall: 1131.69, 0.00316337/step, 0.126535 hours remaining, 237.980469 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: 356000 4054.3452 20500.8257 14636.8486 251.3991 -202988.4466 2954.8094 107.1489 0.0000 52096.8899 -108386.1798 299.4015 -160483.0697 -108020.1646 299.9581 -212.5646 -182.6636 763936.8549 -6.2243 -6.5672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 356000 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: 356040 -184.452 -141.205 -209.951 -240.518 -172.204 30.1624 -184.912 5.38687 -592.38 GPRESSURE: 356040 -140.058 -109.069 -47.5421 -281.215 -143.729 49.2106 -168.687 0.878336 -595.726 PRESSAVG: 356040 -68.8498 40.9757 -171.475 -70.0969 52.5885 80.8994 -128.912 8.93941 26.467 GPRESSAVG: 356040 -61.9148 53.7203 -170.05 -63.8692 48.5227 88.8674 -131.589 -0.604961 24.6978 TIMING: 356040 CPU: 1131.91, 0.00556122/step Wall: 1131.91, 0.00556122/step, 0.222387 hours remaining, 237.980469 MB of memory in use. ENERGY: 356040 3939.4941 20633.4278 14585.9144 268.8572 -202772.5677 2755.0348 112.1691 0.0000 52068.4754 -108409.1950 299.2382 -160477.6704 -108050.4878 300.1249 -316.3455 -293.1709 764993.4184 3.4019 3.7686 PRESSURE: 356080 -437.634 -97.955 93.9872 -99.1021 -19.1026 10.9302 113.597 25.7657 -99.2139 GPRESSURE: 356080 -455.344 -30.006 106.564 -91.0517 67.9893 -60.9877 69.0918 153.314 -88.5716 PRESSAVG: 356080 -88.7017 25.5619 -42.9453 -29.6115 23.4924 -27.0476 -10.5035 -26.8253 -61.3371 GPRESSAVG: 356080 -92.7614 22.21 -41.2281 -38.2819 30.2804 -41.4858 -10.9256 -20.4135 -64.3407 TIMING: 356080 CPU: 1132.04, 0.0031257/step Wall: 1132.04, 0.0031257/step, 0.124959 hours remaining, 237.980469 MB of memory in use. ENERGY: 356080 4089.4423 20444.5026 14591.6561 276.1616 -202618.0436 2480.8425 128.2848 0.0000 52212.1214 -108395.0322 300.0638 -160607.1536 -108038.8606 300.3017 -185.3167 -158.6422 763803.7196 -42.1821 -42.2739 PRESSURE: 356120 8.98998 93.4841 -209.634 180.914 112.432 4.25983 -267.573 53.1732 124.02 GPRESSURE: 356120 90.7582 106.275 -196.572 150.291 91.3403 -42.0658 -243.057 129.591 125.634 PRESSAVG: 356120 96.3228 -10.258 -133.033 43.5019 -37.9012 -78.2508 -158.266 -42.2981 -16.9974 GPRESSAVG: 356120 88.1661 -24.7943 -131.147 52.2476 -38.9088 -73.8667 -161.799 -45.5149 -8.43807 TIMING: 356120 CPU: 1132.16, 0.00308676/step Wall: 1132.16, 0.00308676/step, 0.123368 hours remaining, 237.980469 MB of memory in use. ENERGY: 356120 3991.2347 20476.0289 14668.1617 253.6808 -202937.9954 2835.5074 116.1579 0.0000 52186.8113 -108410.4127 299.9183 -160597.2240 -108040.8709 299.6844 81.8142 102.5774 764225.1555 13.8080 13.6064 PRESSURE: 356160 -49.4671 72.4392 216.097 170.556 -430.367 20.4257 83.5497 70.9961 144.775 GPRESSURE: 356160 -76.4983 45.0829 266.429 90.6196 -257.456 91.6127 -47.3975 48.362 106.379 PRESSAVG: 356160 -0.618094 -58.9192 56.0885 35.4343 -48.6411 -29.6265 -40.6723 18.0221 -15.5396 GPRESSAVG: 356160 10.5841 -47.3896 52.0004 25.7654 -48.9307 -34.3996 -30.5613 25.0334 -25.1438 TIMING: 356160 CPU: 1132.29, 0.00308374/step Wall: 1132.29, 0.00308374/step, 0.123213 hours remaining, 237.980469 MB of memory in use. ENERGY: 356160 4042.7359 20470.1856 14621.4624 247.8749 -202875.5388 2849.9056 107.2693 0.0000 52094.8408 -108441.2643 299.3898 -160536.1051 -108079.6457 299.5203 -111.6864 -75.8584 764357.0308 -21.5996 -21.1635 PRESSURE: 356200 -119.936 -73.7543 50.4392 1.98638 80.4722 -39.8672 -51.8904 -25.729 376.524 GPRESSURE: 356200 7.39745 -81.3906 64.7194 -66.8075 -23.3552 -178.333 -50.0017 17.102 436.723 PRESSAVG: 356200 -45.8625 -48.5454 30.7943 42.3262 32.749 44.4292 -85.147 74.9237 48.5276 GPRESSAVG: 356200 -57.0828 -46.1998 30.3541 47.4347 36.9291 50.6116 -85.5202 71.2681 54.6981 TIMING: 356200 CPU: 1132.41, 0.00311557/step Wall: 1132.41, 0.00311557/step, 0.12445 hours remaining, 237.980469 MB of memory in use. ENERGY: 356200 3955.7874 20421.0497 14603.1749 262.3047 -203040.0838 3035.1796 104.1156 0.0000 52181.8188 -108476.6533 299.8896 -160658.4720 -108113.9223 299.7699 112.3536 140.2551 763688.4371 11.8047 11.5148 PRESSURE: 356240 254.097 -35.4879 213.445 12.8558 -86.9292 114.506 188.019 96.7152 354.098 GPRESSURE: 356240 152.568 -98.3736 245.414 113.661 127.981 132.353 118.752 -33.0947 312.149 PRESSAVG: 356240 93.5153 -69.3682 103.568 -6.69471 -27.2772 -28.402 34.8627 -26.1516 55.8065 GPRESSAVG: 356240 105.456 -73.7593 110.606 -5.17706 -35.1782 -29.9442 37.2504 -39.7352 51.0111 TIMING: 356240 CPU: 1132.53, 0.00310927/step Wall: 1132.53, 0.00310927/step, 0.124163 hours remaining, 237.980469 MB of memory in use. ENERGY: 356240 3928.2418 20453.2321 14596.8672 233.8659 -203144.9096 3165.1477 110.1709 0.0000 52142.6070 -108514.7771 299.6643 -160657.3841 -108146.3006 299.3566 173.7555 197.5657 763976.3516 40.6815 40.4295 PRESSURE: 356280 -75.4968 -63.4179 113.035 -30.2056 402.517 -319.923 101.969 -332.655 48.6078 GPRESSURE: 356280 -30.9664 5.85729 175.968 -2.88756 366.464 -287.679 110.038 -264.985 111.927 PRESSAVG: 356280 -25.9554 -62.5736 57.1847 -21.5078 67.736 -19.5355 35.4065 -32.1925 24.9109 GPRESSAVG: 356280 -33.1978 -64.2303 55.1498 -15.223 72.6365 -19.8559 30.2068 -9.87745 28.0915 TIMING: 356280 CPU: 1132.66, 0.00309849/step Wall: 1132.66, 0.00309849/step, 0.123699 hours remaining, 237.980469 MB of memory in use. ENERGY: 356280 4031.8354 20392.3399 14606.3417 245.8983 -202749.6586 2783.7268 108.4402 0.0000 52103.7875 -108477.2889 299.4412 -160581.0763 -108109.3644 298.7244 125.2092 149.1415 764630.0925 22.2305 22.5100 LDB: ============= START OF LOAD BALANCING ============== 1145.86 LDB: ============== END OF LOAD BALANCING =============== 1145.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1145.86 PRESSURE: 356320 151.687 215.063 -95.4512 263.771 -355.504 -73.388 -77.5956 -121.218 487.157 GPRESSURE: 356320 214.994 166.114 -93.8324 157.287 -299.469 -69.2745 -132.326 -262.674 464.829 PRESSAVG: 356320 -50.5304 -8.65929 -67.1568 31.269 -57.1469 -69.2995 -58.4347 -109.334 -6.08473 GPRESSAVG: 356320 -47.5226 -2.67434 -66.9917 30.1805 -60.3618 -66.8281 -58.3689 -128.852 -6.3304 TIMING: 356320 CPU: 1132.79, 0.00318209/step Wall: 1132.79, 0.00318209/step, 0.127001 hours remaining, 239.656250 MB of memory in use. ENERGY: 356320 3932.5394 20600.2572 14619.3472 262.3793 -202950.9423 2890.4830 111.7593 0.0000 51976.8413 -108557.3356 298.7116 -160534.1769 -108205.2942 299.2438 94.4464 126.7846 763864.3550 -37.9207 -38.0716 PRESSURE: 356360 10.2488 -47.1336 -36.4524 -6.10397 -83.0937 -154.124 -50.6642 -120.744 -51.5494 GPRESSURE: 356360 19.2084 -63.7765 -57.9405 5.06397 -64.5951 -96.4011 -76.4596 -100.225 2.87398 PRESSAVG: 356360 7.39233 -16.1402 33.2677 36.3488 19.2993 -172.856 33.2963 -175.021 -18.649 GPRESSAVG: 356360 7.16593 -15.9518 34.1649 24.7886 19.5986 -176.007 21.6143 -162.039 -19.0119 TIMING: 356360 CPU: 1132.91, 0.00311448/step Wall: 1132.91, 0.00311448/step, 0.124268 hours remaining, 239.656250 MB of memory in use. ENERGY: 356360 4064.5597 20410.0522 14628.4651 249.6635 -203062.0465 2832.7236 111.4461 0.0000 52261.6628 -108503.4734 300.3485 -160765.1362 -108139.2003 299.8829 -41.4648 -14.1709 764422.5206 2.6809 2.5842 LDB: ============= START OF LOAD BALANCING ============== 1146.17 LDB: Largest compute 6972 load 0.029567 is 15.1% of average load 0.196109 LDB: Average compute 0.004381 is 2.2% of average load 0.196109 LDB: TIME 1146.17 LOAD: AVG 0.196109 MAX 0.215667 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.656 MB LDB: TIME 1146.17 LOAD: AVG 0.196109 MAX 0.215667 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.809 MB LDB: TIME 1146.17 LOAD: AVG 0.196109 MAX 0.215667 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.809 MB LDB: ============== END OF LOAD BALANCING =============== 1146.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1146.18 PRESSURE: 356400 -330.512 112.819 19.1194 115.076 -375.614 32.9944 -77.5902 85.8421 -631.199 GPRESSURE: 356400 -240.455 69.5265 49.9208 203.363 -353.995 -17.6709 24.089 121.693 -668.45 PRESSAVG: 356400 19.9503 -17.2484 47.6785 3.85028 -87.1067 -60.629 -7.9913 -12.6363 20.4355 GPRESSAVG: 356400 25.2268 -20.4016 45.6894 11.1404 -89.3743 -64.3624 0.650921 -12.5453 17.5643 TIMING: 356400 CPU: 1133.05, 0.00341448/step Wall: 1133.05, 0.00341448/step, 0.1362 hours remaining, 238.359375 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: 356400 3990.5458 20327.6518 14664.9188 246.7581 -202728.2775 2670.3531 116.1259 0.0000 52192.4421 -108519.4818 299.9507 -160711.9239 -108147.7568 299.0878 -445.7749 -420.9664 765092.4700 -15.5736 -15.5277 PRESSURE: 356440 -27.8505 -64.1617 507.707 -55.682 -164.035 59.4341 397.765 84.2877 131.685 GPRESSURE: 356440 -68.2433 -17.1592 543.876 -31.7895 -59.8959 36.4301 229.942 -27.7032 132.863 PRESSAVG: 356440 68.2886 -77.238 176.74 -74.1843 -71.9152 -64.1226 72.1924 -20.5492 -53.6736 GPRESSAVG: 356440 64.1729 -65.7199 178.726 -80.8897 -65.3532 -53.6024 77.8215 -24.9882 -56.2818 TIMING: 356440 CPU: 1133.17, 0.00309996/step Wall: 1133.17, 0.00309996/step, 0.123619 hours remaining, 238.359375 MB of memory in use. ENERGY: 356440 3987.0372 20424.0246 14710.6455 247.2964 -203040.6479 2904.9529 112.6137 0.0000 52192.4563 -108461.6213 299.9508 -160654.0776 -108090.1952 299.6660 -20.0671 1.5745 764767.9156 -19.1001 -19.1540 PRESSURE: 356480 -340.058 -28.0343 107.441 -13.5204 274.526 67.172 9.05401 71.2553 -7.53527 GPRESSURE: 356480 -163.618 -119.221 171.626 14.3434 224.629 -60.5956 70.6103 222.352 -54.6378 PRESSAVG: 356480 32.7965 60.7569 180.444 68.0148 165.893 -24.8112 73.5984 -6.90786 1.93563 GPRESSAVG: 356480 33.1092 55.5551 170.955 79.2769 163.453 -30.1339 80.9509 -6.88544 4.80815 TIMING: 356480 CPU: 1133.29, 0.00307236/step Wall: 1133.29, 0.00307236/step, 0.122485 hours remaining, 238.414062 MB of memory in use. ENERGY: 356480 3917.5397 20408.2258 14643.9181 247.6957 -203276.6744 3180.9463 110.7225 0.0000 52213.8144 -108553.8119 300.0735 -160767.6263 -108178.5371 299.6143 -24.3558 2.1242 764034.3251 66.8749 67.1234 PRESSURE: 356520 120.146 -41.5246 247.832 2.52535 -55.8627 145.17 195.311 162.121 230.666 GPRESSURE: 356520 137.442 -57.7747 170.101 -49.202 45.8341 238.533 231.873 138.004 194.536 PRESSAVG: 356520 110.966 -64.0595 85.1451 -31.7452 12.3607 81.3667 5.64075 80.8489 17.8589 GPRESSAVG: 356520 110.013 -72.0631 86.3136 -41.5235 16.5232 80.841 1.34147 85.7556 16.148 TIMING: 356520 CPU: 1133.42, 0.00308834/step Wall: 1133.42, 0.00308834/step, 0.123088 hours remaining, 238.414062 MB of memory in use. ENERGY: 356520 4022.0308 20446.1499 14644.1392 261.8109 -202943.2449 2922.8148 118.6971 0.0000 51971.8396 -108555.7626 298.6829 -160527.6023 -108188.8754 298.6861 98.3166 125.9372 764523.1549 47.0620 47.5616 PRESSURE: 356560 -39.9993 -57.8189 -157.959 -20.1358 -146.648 143.341 -185.904 173.752 136.092 GPRESSURE: 356560 27.9954 -60.8445 -221.534 -52.6902 -123.127 93.6117 -158.218 78.7258 116.696 PRESSAVG: 356560 -9.46687 -84.1496 -95.7081 -35.2433 31.5938 -58.9658 -129.065 -22.9242 -73.5304 GPRESSAVG: 356560 -13.9482 -87.35 -85.8662 -24.4741 29.0291 -60.61 -133.094 -27.0342 -68.5525 TIMING: 356560 CPU: 1133.54, 0.00308796/step Wall: 1133.54, 0.00308796/step, 0.123038 hours remaining, 238.414062 MB of memory in use. ENERGY: 356560 3950.5514 20518.1233 14545.7051 246.3077 -203227.7771 2983.1312 116.3254 0.0000 52315.3853 -108552.2477 300.6572 -160867.6330 -108183.5602 299.8427 -16.8518 7.1882 764801.3263 -17.1345 -17.8238 PRESSURE: 356600 62.591 217.662 44.51 237.946 8.16858 -189.271 41.0785 -119.701 -60.1785 GPRESSURE: 356600 189.64 169.729 145.005 251.108 56.5981 -140.746 -6.07367 -161.977 -159.717 PRESSAVG: 356600 0.841759 -38.4203 -19.1115 -10.5618 -39.7075 -37.0602 -37.1044 11.7573 81.8241 GPRESSAVG: 356600 9.49439 -32.3145 -27.5768 -17.6127 -39.2728 -35.3706 -33.1817 8.86694 73.0178 TIMING: 356600 CPU: 1133.67, 0.00310592/step Wall: 1133.67, 0.00310592/step, 0.123719 hours remaining, 238.414062 MB of memory in use. ENERGY: 356600 3981.9319 20376.0582 14666.0815 248.6454 -202723.1038 2863.6616 111.1364 0.0000 52015.9328 -108459.6560 298.9363 -160475.5888 -108093.8445 299.4612 3.5270 28.8405 763935.8493 14.3195 14.4131 PRESSURE: 356640 -69.9599 -71.2077 117.598 -86.3932 20.8505 -316.549 127.435 -290.724 406.974 GPRESSURE: 356640 -114.228 -104.062 77.8495 -26.798 144.05 -420.953 93.5134 -120.281 409.173 PRESSAVG: 356640 58.196 -129.196 118.174 -124.363 -116.873 -132.067 121.013 -82.5286 -30.8772 GPRESSAVG: 356640 61.1274 -128.422 120.692 -123.598 -119.82 -133.269 116.316 -77.4766 -28.9537 TIMING: 356640 CPU: 1133.79, 0.0030827/step Wall: 1133.79, 0.0030827/step, 0.12276 hours remaining, 238.414062 MB of memory in use. ENERGY: 356640 3897.8918 20448.7127 14660.3202 273.0429 -202684.1038 2831.2261 118.3802 0.0000 51892.1966 -108562.3335 298.2252 -160454.5300 -108204.1626 298.7803 119.2881 146.3316 763996.8479 -29.8514 -29.2156 PRESSURE: 356680 -183.891 -6.34529 19.5278 -61.9105 -6.17174 -167.969 4.03736 -184.176 -29.3706 GPRESSURE: 356680 -41.0722 -6.33831 30.5246 -27.1119 -62.4755 -128.9 73.525 -67.6261 -37.2699 PRESSAVG: 356680 29.8423 7.93055 -112.329 -31.0447 -19.1253 -107.687 -109.1 -105.226 73.8659 GPRESSAVG: 356680 25.2509 -1.31644 -109.789 -27.7482 -21.0564 -107.442 -101.865 -119.124 79.0113 TIMING: 356680 CPU: 1133.91, 0.00308881/step Wall: 1133.91, 0.00308881/step, 0.122969 hours remaining, 238.414062 MB of memory in use. ENERGY: 356680 3953.2930 20529.4431 14645.5536 250.9670 -202905.0511 2771.7827 111.3778 0.0000 51931.2951 -108711.3388 298.4499 -160642.6339 -108343.8844 298.4013 -73.1443 -46.9392 764713.8502 28.1943 27.7353 PRESSURE: 356720 -270.026 -137.969 -76.233 -140.81 -183.171 205.629 -130.924 170.135 -42.2741 GPRESSURE: 356720 -310.783 -40.1386 -94.9227 -141.518 -113.78 159.037 -141.934 20.8941 26.5177 PRESSAVG: 356720 99.9722 -49.4975 26.1552 -76.6868 -125.895 -28.1304 -13.2617 -59.9254 -42.1097 GPRESSAVG: 356720 91.4677 -40.1473 24.3156 -67.4431 -115.066 -24.2092 -15.0883 -51.9825 -43.5808 TIMING: 356720 CPU: 1134.04, 0.00312295/step Wall: 1134.04, 0.00312295/step, 0.124293 hours remaining, 238.414062 MB of memory in use. ENERGY: 356720 3955.7509 20506.7676 14557.9288 242.1607 -202871.7460 2692.0923 106.1183 0.0000 52109.6128 -108701.3147 299.4747 -160810.9275 -108334.9585 299.1327 -165.1569 -132.6817 764693.1677 -22.6775 -22.3932 PRESSURE: 356760 86.1038 -1.38357 120.654 18.4723 599.08 -144.302 34.5135 -175.219 242.177 GPRESSURE: 356760 228.218 -26.9988 0.814497 0.316112 514.082 -102.998 -26.3752 -125.403 240.952 PRESSAVG: 356760 -83.1823 2.89317 11.3725 8.73299 27.744 47.5441 -64.1657 14.5391 -1.27094 GPRESSAVG: 356760 -79.1932 -3.96079 14.9131 -0.69349 21.7754 47.5108 -67.0229 22.5296 -0.589302 TIMING: 356760 CPU: 1134.16, 0.00310519/step Wall: 1134.16, 0.00310519/step, 0.123552 hours remaining, 238.414062 MB of memory in use. ENERGY: 356760 4027.7017 20456.6974 14637.8346 247.2521 -203034.3553 2965.1181 116.1478 0.0000 51941.1362 -108642.4674 298.5064 -160583.6035 -108282.9422 299.0544 309.1203 327.7506 764375.7325 -18.9031 -19.3357 PRESSURE: 356800 -20.1064 -37.4593 -160.966 28.3355 135.365 -25.9122 -247.82 -32.2681 287.256 GPRESSURE: 356800 -29.2577 -116.889 -202.066 159.604 251.866 -96.1419 -61.2069 -33.4072 271.472 PRESSAVG: 356800 -17.8628 -71.0642 -47.6272 -27.2008 81.8703 -6.31881 -135.98 -14.0673 76.8236 GPRESSAVG: 356800 -17.6273 -66.0276 -43.0287 -18.586 87.4571 0.0552826 -137.039 -20.7246 72.4186 TIMING: 356800 CPU: 1134.29, 0.00310034/step Wall: 1134.29, 0.00310034/step, 0.123325 hours remaining, 238.414062 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: 356800 3936.0210 20150.5940 14638.0520 263.5166 -203271.5097 3069.4256 113.0043 0.0000 52355.6286 -108745.2676 300.8885 -161100.8962 -108376.9955 299.3409 134.1716 164.6934 763735.4982 46.9437 47.4161 PRESSURE: 356840 334.198 61.7811 138.854 136.395 53.0927 303.681 125.712 294.087 235.239 GPRESSURE: 356840 285.684 -20.5301 186.143 179.007 212.858 297.752 39.2258 261.017 190.561 PRESSAVG: 356840 -67.606 33.2699 32.4889 110.986 114.124 115.301 -13.1786 101.099 -24.1041 GPRESSAVG: 356840 -66.2779 34.7984 26.8128 100.029 112.829 104.738 -21.6115 103.574 -25.977 TIMING: 356840 CPU: 1134.41, 0.00310309/step Wall: 1134.41, 0.00310309/step, 0.123399 hours remaining, 238.414062 MB of memory in use. ENERGY: 356840 4019.8499 20375.5208 14624.6811 231.7117 -203380.4078 3314.5013 115.7412 0.0000 51926.6303 -108771.7716 298.4231 -160698.4019 -108412.8893 299.8643 207.5098 229.7009 764479.2613 7.4713 6.8579 PRESSURE: 356880 -151.509 -175.16 -43.048 -102.541 -130.756 -126.252 -62.6952 -110.725 -142.989 GPRESSURE: 356880 -148.176 -173.791 -117.017 -52.8191 -72.606 -114.683 4.74005 -96.1409 -123.757 PRESSAVG: 356880 -11.4425 18.5938 0.852587 96.4905 104.656 19.0469 -23.7513 23.6375 -30.1249 GPRESSAVG: 356880 -12.1054 26.1921 0.266647 91.2439 102.857 16.5983 -13.8221 31.9544 -29.1407 TIMING: 356880 CPU: 1134.53, 0.00310848/step Wall: 1134.53, 0.00310848/step, 0.123579 hours remaining, 238.414062 MB of memory in use. ENERGY: 356880 4059.3368 20469.6838 14592.0547 231.2113 -203546.0421 3224.3648 113.2215 0.0000 52113.2697 -108742.8996 299.4957 -160856.1694 -108375.5163 298.9337 -141.7513 -114.8464 765029.5842 21.0294 20.5369 PRESSURE: 356920 -7.22739 129.203 133.674 162.919 -362.133 127.1 153.818 116.436 -221.647 GPRESSURE: 356920 50.183 23.0232 95.0101 172.571 -311.992 153.287 196.649 94.6071 -241.601 PRESSAVG: 356920 42.591 29.7782 -19.6485 87.1529 -85.8523 -125.425 -15.362 -132.976 4.32367 GPRESSAVG: 356920 47.6751 22.771 -18.5403 87.2121 -90.156 -123.232 -16.6187 -138.222 4.5422 TIMING: 356920 CPU: 1134.66, 0.00310969/step Wall: 1134.66, 0.00310969/step, 0.123593 hours remaining, 238.671875 MB of memory in use. ENERGY: 356920 3940.7746 20492.6099 14623.3701 258.6678 -202873.1040 2645.3139 114.7670 0.0000 52031.2999 -108766.3009 299.0246 -160797.6008 -108405.7822 299.2170 -197.0024 -167.8032 765612.1596 -12.9792 -12.6462 PRESSURE: 356960 -373.707 -4.19255 25.8983 -51.1394 -306.946 -229.912 119.533 -203.064 -412.487 GPRESSURE: 356960 -383.71 -4.88981 -29.3767 -49.7862 -244.532 -202.448 100.217 -220.574 -394.935 PRESSAVG: 356960 -76.8603 -36.8716 14.8982 -48.8831 119.665 -47.8364 70.7753 -34.4903 23.1042 GPRESSAVG: 356960 -80.6395 -33.3703 16.5442 -35.4609 119.714 -39.0844 74.2574 -33.9364 25.6372 TIMING: 356960 CPU: 1134.78, 0.00311789/step Wall: 1134.78, 0.00311789/step, 0.123884 hours remaining, 238.687500 MB of memory in use. ENERGY: 356960 4019.8313 20449.5137 14629.9375 265.7020 -203414.0593 3128.2731 104.0606 0.0000 52145.5801 -108671.1611 299.6814 -160816.7412 -108319.9814 299.4472 -364.3798 -341.0588 765322.4469 21.9695 21.5706 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 357000 WRITING COORDINATES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 357000 -225.12 -60.6788 -7.68738 -103.136 -301.275 263.582 99.6262 173.742 -415.989 GPRESSURE: 357000 -135.253 -128.969 31.8381 -52.015 -300.355 262.886 -25.1334 166.564 -425.79 PRESSAVG: 357000 38.3076 81.7034 -15.8538 33.1251 85.0195 76.6544 89.1718 52.2251 -29.7275 GPRESSAVG: 357000 41.032 64.9759 -12.6035 27.0939 80.7195 81.3699 73.8157 45.3476 -27.7181 TIMING: 357000 CPU: 1134.97, 0.00458605/step Wall: 1134.97, 0.00458605/step, 0.182168 hours remaining, 238.687500 MB of memory in use. ENERGY: 357000 4024.7453 20476.8583 14574.6773 243.6343 -203070.3354 2873.7138 105.1165 0.0000 52106.4005 -108665.1894 299.4562 -160771.5899 -108309.2719 299.5626 -314.1281 -287.1325 765631.1606 31.1999 31.3445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 357000 PRESSURE: 357040 263.847 -193.061 17.8697 -187.798 198.146 -48.88 76.8251 -131.941 181.772 GPRESSURE: 357040 287.413 -102.333 14.0909 -153.756 226.344 -64.1337 155.079 -132.398 199.59 PRESSAVG: 357040 8.96697 86.6028 -169.658 67.273 -109.589 79.6377 -81.1775 -28.0247 2.96938 GPRESSAVG: 357040 4.82414 98.8954 -175.648 66.8122 -106.645 73.9794 -67.9663 -21.9946 4.45581 TIMING: 357040 CPU: 1135.11, 0.00363341/step Wall: 1135.11, 0.00363341/step, 0.144287 hours remaining, 238.687500 MB of memory in use. ENERGY: 357040 3954.9174 20414.5335 14560.8460 227.3521 -203255.9272 3266.6214 117.4247 0.0000 52009.0152 -108705.2168 298.8965 -160714.2320 -108335.8294 299.1064 214.5884 237.7822 764891.1023 -32.5509 -32.4549 PRESSURE: 357080 21.6136 126.274 20.9681 187.054 220.436 -41.7943 62.6472 -114.376 131.319 GPRESSURE: 357080 112.526 150.045 -26.5294 137.914 208.899 14.1223 44.5869 -83.7067 143.092 PRESSAVG: 357080 54.3266 -82.0189 48.562 -42.6185 12.3159 64.7388 93.9935 -16.5901 -28.2143 GPRESSAVG: 357080 58.3098 -79.0359 57.9663 -39.4714 11.7778 63.3134 95.3974 -14.3275 -32.0493 TIMING: 357080 CPU: 1135.24, 0.00310268/step Wall: 1135.24, 0.00310267/step, 0.123176 hours remaining, 238.687500 MB of memory in use. ENERGY: 357080 3949.0617 20622.7302 14598.6925 246.0544 -203373.5650 3327.1718 120.1346 0.0000 51729.9362 -108779.7836 297.2927 -160509.7198 -108426.3892 298.3276 124.4562 154.8393 765385.0452 12.8094 12.6794 PRESSURE: 357120 447.097 18.0582 -160.404 113.595 -150.101 -50.5234 -114.267 -101.822 -30.4202 GPRESSURE: 357120 412.633 -32.7189 -156.07 81.1458 -155.295 -139.43 -181.592 -13.5693 64.8989 PRESSAVG: 357120 228.326 -66.386 -125.103 10.1782 -144.997 68.3407 -78.1443 7.90742 -106.504 GPRESSAVG: 357120 227.376 -72.2194 -139.572 9.2113 -150.158 66.1569 -87.9699 -6.29465 -102.583 TIMING: 357120 CPU: 1135.36, 0.00309855/step Wall: 1135.36, 0.00309855/step, 0.122978 hours remaining, 238.687500 MB of memory in use. ENERGY: 357120 3967.2271 20369.7397 14594.7224 250.3204 -203370.1907 3200.0166 112.2782 0.0000 52068.9444 -108806.9419 299.2409 -160875.8863 -108438.0003 298.5472 88.8587 107.4121 764801.0768 -7.7249 -8.4551 PRESSURE: 357160 389.399 -195.86 -284.107 -129.071 -69.2906 125.57 -227.666 100.042 201.389 GPRESSURE: 357160 456.569 -301.11 -334.521 33.9707 -13.3136 116.879 -108.725 179.83 158.249 PRESSAVG: 357160 147.117 -116.922 -46.9447 -27.4514 -240.798 -30.1944 5.21736 -73.0308 40.1569 GPRESSAVG: 357160 152.32 -124.601 -44.4492 -24.9089 -239.279 -26.9798 16.0295 -67.696 35.0599 TIMING: 357160 CPU: 1135.48, 0.00311556/step Wall: 1135.48, 0.00311556/step, 0.123618 hours remaining, 238.687500 MB of memory in use. ENERGY: 357160 4003.9505 20373.3223 14633.5700 247.7308 -203522.4673 3256.8879 112.8300 0.0000 52050.5247 -108843.6511 299.1351 -160894.1758 -108484.3801 298.7893 173.8323 200.5012 764663.5618 -17.8411 -17.2999 PRESSURE: 357200 -97.2353 -49.6794 -82.7245 -45.7822 -342.778 27.3546 -15.973 11.4808 404.165 GPRESSURE: 357200 -150.953 -127.959 -93.8791 -93.0111 -240.392 -87.0789 -5.60525 5.8369 415.273 PRESSAVG: 357200 81.4958 -111.294 -38.9407 -76.0082 -51.8063 19.0866 18.622 9.23403 -4.90459 GPRESSAVG: 357200 73.7177 -103.602 -39.3254 -68.7552 -50.3831 15.0446 2.96908 20.3073 0.297587 TIMING: 357200 CPU: 1135.61, 0.00311696/step Wall: 1135.61, 0.00311696/step, 0.123639 hours remaining, 238.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 357200 3941.3954 20442.3426 14608.2886 240.7427 -203248.5396 3048.7719 106.4721 0.0000 52140.1735 -108720.3528 299.6503 -160860.5263 -108354.3968 298.9354 -11.9491 7.9762 765725.4727 8.2616 7.8774 PRESSURE: 357240 -128.122 273.479 32.0014 236.915 256.603 24.4184 87.7027 32.8595 180.345 GPRESSURE: 357240 -15.645 287.051 124.149 142.67 171.985 -65.3781 133.908 -9.8978 234.388 PRESSAVG: 357240 -31.3233 -1.13359 -18.3624 -19.0789 -121.208 -28.9237 52.4714 -40.1265 52.618 GPRESSAVG: 357240 -29.3799 1.4141 -25.8788 -35.6899 -123.352 -23.8962 71.7851 -54.5189 52.9096 TIMING: 357240 CPU: 1135.73, 0.00311935/step Wall: 1135.73, 0.00311935/step, 0.1237 hours remaining, 238.687500 MB of memory in use. ENERGY: 357240 4040.0428 20505.2230 14573.0755 225.8921 -203502.2221 3269.3651 113.6427 0.0000 52032.1457 -108742.8353 299.0295 -160774.9809 -108370.4007 298.9153 102.9419 130.2427 765082.4081 -33.3046 -33.2742 PRESSURE: 357280 -185.498 236.512 132.034 184.64 -254.858 78.7097 128.777 113.173 -309.708 GPRESSURE: 357280 -202.583 246.658 85.9619 235.045 -196.403 146.793 178.692 47.0131 -283.631 PRESSAVG: 357280 -92.3662 150.43 -26.8041 102.955 169.726 -20.3024 -7.09067 9.04951 62.2497 GPRESSAVG: 357280 -92.0921 160.831 -18.3759 104.771 170.104 -15.7238 -10.2681 14.068 62.0412 TIMING: 357280 CPU: 1135.86, 0.00310819/step Wall: 1135.86, 0.0031082/step, 0.123223 hours remaining, 238.687500 MB of memory in use. ENERGY: 357280 3964.1773 20506.1523 14627.5535 249.2972 -203188.1926 3049.2929 124.6607 0.0000 51912.2967 -108754.7619 298.3407 -160667.0586 -108409.2818 298.7399 -250.0215 -227.5389 765550.5674 46.5366 46.6844 PRESSURE: 357320 -334.192 -91.6908 23.8361 -139.401 -565.752 34.5244 -16.9816 -2.85734 122.862 GPRESSURE: 357320 -211.251 -74.946 107.573 -84.112 -608.206 120.31 -51.5009 -77.4311 116.397 PRESSAVG: 357320 79.4633 -14.1697 164.155 -60.7643 7.7006 4.20692 130.635 4.93054 -98.9574 GPRESSAVG: 357320 83.3767 -25.3955 172.114 -58.9796 4.6476 0.291068 120.118 16.4161 -100.21 TIMING: 357320 CPU: 1135.98, 0.00310912/step Wall: 1135.98, 0.00310912/step, 0.123225 hours remaining, 238.687500 MB of memory in use. ENERGY: 357320 4011.7176 20482.9237 14552.9362 250.3635 -203199.0228 2928.9111 122.6743 0.0000 52105.3696 -108744.1269 299.4503 -160849.4965 -108377.0607 299.0520 -259.0273 -234.3532 766384.3124 -3.9312 -4.0618 PRESSURE: 357360 -468.88 153.768 244.737 120.933 -185.197 159.843 206.207 125.401 -145.473 GPRESSURE: 357360 -468.663 196.352 102.51 169.73 -185.944 107.644 321.478 110.203 -79.2673 PRESSAVG: 357360 11.2365 -5.00166 165.167 -51.3658 26.4882 -28.3496 120.043 -53.3695 -73.7496 GPRESSAVG: 357360 4.01258 -0.678206 149.622 -41.8351 31.8596 -33.648 120.234 -53.246 -72.0527 TIMING: 357360 CPU: 1136.11, 0.00312223/step Wall: 1136.11, 0.00312223/step, 0.12371 hours remaining, 238.687500 MB of memory in use. ENERGY: 357360 3999.5093 20478.5758 14575.6036 246.2710 -203094.0740 2817.8764 113.9180 0.0000 52175.0887 -108687.2314 299.8510 -160862.3201 -108318.3361 299.0050 -266.5165 -244.6249 765921.6809 -12.0083 -12.0602 PRESSURE: 357400 392.577 86.0237 -84.2118 98.0217 51.9701 -61.2895 -103.689 -43.7451 42.8073 GPRESSURE: 357400 455.136 24.0517 -70.2591 89.0114 51.6065 -48.7174 -21.628 -9.41075 69.3079 PRESSAVG: 357400 -14.5525 34.0616 -117.922 20.1869 -65.6501 138.336 -141.709 115.609 111.111 GPRESSAVG: 357400 -9.71295 20.4768 -114.867 15.7986 -66.4326 133.142 -135.938 105.481 107.895 TIMING: 357400 CPU: 1136.23, 0.00310418/step Wall: 1136.23, 0.00310419/step, 0.12296 hours remaining, 238.687500 MB of memory in use. ENERGY: 357400 3965.6284 20371.1984 14609.5270 242.4957 -203111.0378 3083.2559 112.3516 0.0000 52020.3198 -108706.2611 298.9615 -160726.5809 -108340.8739 299.0685 162.4514 192.0168 766044.9014 10.3029 10.5831 PRESSURE: 357440 -3.70584 -140.022 367.74 -118.238 59.7253 9.79203 267.043 66.7288 -58.8734 GPRESSURE: 357440 -54.2951 -185.508 245.476 -76.8845 116.559 103.222 146.037 26.2644 11.3601 PRESSAVG: 357440 63.573 -96.7094 89.0855 -77.138 -67.673 146.971 32.3016 188.918 -29.0656 GPRESSAVG: 357440 63.4587 -89.1552 87.0857 -77.5917 -71.0536 151.955 29.456 192.213 -26.8818 TIMING: 357440 CPU: 1136.36, 0.00310349/step Wall: 1136.36, 0.00310349/step, 0.122898 hours remaining, 238.687500 MB of memory in use. ENERGY: 357440 4022.7783 20511.7902 14590.1652 237.5840 -202812.1333 2816.7068 103.5300 0.0000 51933.0590 -108596.5197 298.4600 -160529.5787 -108233.0808 298.8899 -0.9513 24.5415 766643.1762 -11.0552 -11.4922 PRESSURE: 357480 45.881 -189.405 64.3047 -145.137 -178.143 61.0072 -28.8868 144.664 -17.4257 GPRESSURE: 357480 122.659 -198.956 144.269 -123.623 -259.228 7.70124 -54.4852 21.9336 69.1844 PRESSAVG: 357480 41.7877 -62.0579 105.649 -22.9488 -129.65 -24.8723 -1.6708 47.7999 20.525 GPRESSAVG: 357480 40.5306 -58.2766 116.175 -22.3995 -123.823 -23.7261 -3.092 41.2969 17.6686 TIMING: 357480 CPU: 1136.48, 0.00310943/step Wall: 1136.48, 0.00310943/step, 0.123099 hours remaining, 238.687500 MB of memory in use. ENERGY: 357480 3981.6361 20468.0021 14610.4274 245.4928 -203062.5431 2824.8522 108.4491 0.0000 52292.5797 -108531.1036 300.5262 -160823.6834 -108162.2390 299.1643 -49.8959 -22.4615 765622.8067 -22.4458 -21.8746 PRESSURE: 357520 192.866 -60.5647 121.161 -2.04974 -157.918 -25.7207 62.9921 36.2919 66.5883 GPRESSURE: 357520 209.509 -25.442 82.6879 -54.3125 -106.75 -61.7867 149.011 57.4699 74.2682 PRESSAVG: 357520 -23.9469 -56.9752 41.2407 -14.156 -0.631091 -5.05045 -32.2969 67.5075 -65.5121 GPRESSAVG: 357520 -25.5772 -57.1026 39.0535 -20.33 -0.580067 -4.69532 -33.9869 75.7465 -66.5865 TIMING: 357520 CPU: 1136.6, 0.00309912/step Wall: 1136.6, 0.00309912/step, 0.122656 hours remaining, 238.687500 MB of memory in use. ENERGY: 357520 3959.8720 20562.9433 14624.4126 257.3367 -203008.0214 2836.1788 113.0717 0.0000 52025.8329 -108628.3734 298.9932 -160654.2063 -108260.0119 298.8773 33.8451 59.0089 766072.4719 -30.0300 -30.9146 PRESSURE: 357560 -94.3255 18.3104 21.3759 72.2345 -302.111 126.617 -42.0579 231.681 -140.177 GPRESSURE: 357560 -115.452 91.6817 10.438 21.82 -237.629 126.178 -14.2088 252.875 -85.9911 PRESSAVG: 357560 71.9761 -83.8532 -5.25953 -20.2032 -37.7716 -15.7804 -66.7133 78.117 -10.0929 GPRESSAVG: 357560 77.9205 -83.441 -7.70301 -24.5108 -43.436 -10.2202 -54.8583 80.5418 -9.02121 TIMING: 357560 CPU: 1136.73, 0.0030657/step Wall: 1136.73, 0.0030657/step, 0.121299 hours remaining, 238.687500 MB of memory in use. ENERGY: 357560 4088.9315 20379.4538 14657.4881 250.8718 -203114.5912 2927.2573 111.9701 0.0000 52063.2689 -108635.3497 299.2083 -160698.6186 -108279.2281 298.8245 -178.8714 -146.3573 765647.8882 8.0372 8.4878 PRESSURE: 357600 -541.082 -151.336 -96.0301 -138.495 -353.479 -319.04 -144.736 -218.7 -227.566 GPRESSURE: 357600 -456.478 -91.8228 -62.264 -76.1663 -390.211 -357.809 -74.3631 -157.833 -208.12 PRESSAVG: 357600 -6.55146 -128.05 -10.6927 -94.1123 -97.8844 -59.7295 -66.9454 39.0922 -8.73903 GPRESSAVG: 357600 -9.77841 -127.448 -10.9963 -86.0186 -102.777 -63.6453 -71.5236 36.1483 -2.59058 TIMING: 357600 CPU: 1136.85, 0.00309854/step Wall: 1136.85, 0.00309854/step, 0.122564 hours remaining, 238.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 357600 4056.1325 20536.7212 14539.4425 252.1410 -203242.1285 2994.0204 106.1647 0.0000 52159.8147 -108597.6914 299.7632 -160757.5061 -108238.5015 298.9441 -374.0425 -351.6030 765273.1063 -37.7250 -38.3821 PRESSURE: 357640 176.375 -141.217 214.032 -164.599 -315.126 80.4947 187.871 123.272 -6.40079 GPRESSURE: 357640 59.2809 -65.029 204.692 -16.0234 -108.566 90.1851 155.547 109.531 -3.33183 PRESSAVG: 357640 -46.5292 -62.1286 96.4286 -64.2254 57.2172 -133.691 54.5935 -61.02 -44.2579 GPRESSAVG: 357640 -50.843 -66.2349 92.4409 -54.1411 66.4511 -129.361 48.7254 -57.3634 -47.2384 TIMING: 357640 CPU: 1136.97, 0.00309195/step Wall: 1136.97, 0.00309195/step, 0.122269 hours remaining, 238.687500 MB of memory in use. ENERGY: 357640 4051.7367 20485.3982 14547.2220 233.9076 -203200.0231 2907.4927 110.0649 0.0000 52228.0580 -108636.1432 300.1554 -160864.2011 -108269.7658 299.2489 -48.3840 -17.5391 765353.1444 -11.1900 -10.5434 PRESSURE: 357680 -291.506 -145.435 -31.3445 -183.31 -196.035 -157.097 32.42 -120.752 -69.21 GPRESSURE: 357680 -141.607 -110.933 -64.0938 -382.557 -257.787 -77.2557 3.97265 -155.281 -100.872 PRESSAVG: 357680 -7.03461 -85.9126 9.2888 -119.426 -62.7772 -72.9369 30.0132 -39.4327 -21.5395 GPRESSAVG: 357680 2.34853 -81.9322 12.2096 -135.478 -71.9267 -83.6348 36.5504 -43.038 -23.0139 TIMING: 357680 CPU: 1137.1, 0.00306473/step Wall: 1137.1, 0.00306473/step, 0.121159 hours remaining, 238.687500 MB of memory in use. ENERGY: 357680 3982.8141 20603.7224 14561.7615 248.5651 -203464.6160 3080.1496 110.4060 0.0000 52055.4160 -108821.7812 299.1632 -160877.1971 -108462.1680 299.6922 -185.5838 -166.7552 766329.8077 -30.4504 -30.8640 PRESSURE: 357720 -93.6906 58.1013 -246.246 22.9272 -51.5275 112.77 -130.518 104.951 -42.3875 GPRESSURE: 357720 -164.323 52.3333 -153.601 -84.9528 22.3347 96.734 -48.8259 2.00377 51.3663 PRESSAVG: 357720 3.2429 -107.779 -184.826 -148.326 50.7475 -66.9214 -81.0628 -45.191 29.0964 GPRESSAVG: 357720 -11.598 -106.092 -173.5 -155.606 63.5755 -65.8616 -83.4083 -39.4258 31.616 TIMING: 357720 CPU: 1137.22, 0.00309644/step Wall: 1137.22, 0.00309644/step, 0.122378 hours remaining, 238.687500 MB of memory in use. ENERGY: 357720 4067.6761 20594.9164 14589.7775 241.5788 -203405.3003 2954.9510 102.6687 0.0000 52077.5228 -108776.2090 299.2902 -160853.7318 -108411.9215 299.3064 -62.5352 -30.2074 764753.5869 27.6956 27.8645 PRESSURE: 357760 41.6749 -198.533 -132.498 -198.937 412.569 24.9667 -9.92179 75.2611 -250.654 GPRESSURE: 357760 111.644 -151.249 -136.713 -163.821 340.426 30.8009 -28.3086 18.0037 -186.253 PRESSAVG: 357760 -0.841408 -76.4237 -88.7338 -95.1938 69.9965 -0.612386 33.3092 21.6418 -16.7324 GPRESSAVG: 357760 9.41868 -76.8726 -103.57 -84.7278 61.9344 5.23794 36.2545 9.17439 -19.3115 TIMING: 357760 CPU: 1137.34, 0.00309551/step Wall: 1137.34, 0.00309551/step, 0.122307 hours remaining, 238.687500 MB of memory in use. ENERGY: 357760 3990.6946 20556.1774 14599.6612 246.4899 -203103.8273 2903.1531 111.4250 0.0000 51879.9722 -108816.2539 298.1549 -160696.2260 -108458.2600 298.9649 67.8634 88.6058 765413.0258 17.4742 17.3472 PRESSURE: 357800 27.3043 59.7677 -127.27 45.1456 -55.6162 -90.095 -92.4309 -24.2019 288.156 GPRESSURE: 357800 -42.0305 32.2095 -171.896 8.2678 25.0011 -28.5951 -92.6226 -77.089 362.064 PRESSAVG: 357800 13.2931 -41.9981 -153.389 -46.5332 -141.704 96.4657 -74.9344 159.066 21.6081 GPRESSAVG: 357800 13.0927 -51.463 -146.973 -44.7439 -139.742 101.528 -81.6781 164.294 19.5616 TIMING: 357800 CPU: 1137.47, 0.00312078/step Wall: 1137.47, 0.00312078/step, 0.123271 hours remaining, 238.687500 MB of memory in use. ENERGY: 357800 3971.5570 20442.8610 14622.7833 230.7257 -203399.2232 3007.7683 106.3527 0.0000 52319.5259 -108697.6492 300.6810 -161017.1751 -108349.5076 298.9432 86.6147 115.0116 764602.7658 -35.6011 -35.6958 PRESSURE: 357840 162.873 -52.8132 297.78 -78.5741 -54.7304 95.0985 262.486 71.0222 234.308 GPRESSURE: 357840 316.786 60.8351 317.999 -79.0821 -81.2149 53.9077 242.306 62.6226 185.408 PRESSAVG: 357840 111.929 -77.0693 -78.1046 -93.3754 -102.251 11.2481 -88.3986 35.4184 -130.381 GPRESSAVG: 357840 119.752 -71.0991 -80.4064 -85.3059 -107.365 4.30972 -84.0574 21.1282 -132.087 TIMING: 357840 CPU: 1137.59, 0.00312283/step Wall: 1137.59, 0.00312283/step, 0.123317 hours remaining, 238.687500 MB of memory in use. ENERGY: 357840 3978.9858 20606.7896 14685.5833 261.1035 -203690.1844 3184.0847 113.7895 0.0000 52051.8940 -108807.9540 299.1430 -160859.8480 -108454.1664 299.8151 114.1502 140.3265 763999.0500 -40.2346 -39.8998 PRESSURE: 357880 -7.73874 -12.5807 72.48 -46.2174 104.861 110.67 -19.9689 41.6829 296.136 GPRESSURE: 357880 -20.096 -88.9647 33.0443 -197.42 181.743 178.241 21.1225 122.496 306.271 PRESSAVG: 357880 45.2914 -19.1595 48.6678 -57.5975 -99.0527 190.718 -13.0448 136.027 118.323 GPRESSAVG: 357880 32.3435 -21.6613 53.0776 -60.3445 -89.4613 189.11 -15.2892 155.169 122.454 TIMING: 357880 CPU: 1137.72, 0.00309888/step Wall: 1137.72, 0.00309887/step, 0.122337 hours remaining, 238.687500 MB of memory in use. ENERGY: 357880 4082.0095 20647.6857 14610.6378 256.2509 -203555.2716 3037.8332 110.9267 0.0000 52076.6318 -108733.2960 299.2851 -160809.9278 -108376.2836 299.3258 131.0863 155.9727 763848.5105 21.5206 21.7789 PRESSURE: 357920 -96.234 -140.171 263.338 -150.471 205.06 81.3068 191.74 -15.2611 222.311 GPRESSURE: 357920 41.021 -96.378 256.307 -198.154 207.493 51.722 103.209 -101.951 175.193 PRESSAVG: 357920 -27.2283 -92.9012 180.722 -120.418 69.4194 101.771 91.9058 13.7631 34.4318 GPRESSAVG: 357920 -19.1453 -97.0719 179.121 -119.596 65.1909 105.803 89.3425 7.23884 31.324 TIMING: 357920 CPU: 1137.84, 0.00309284/step Wall: 1137.84, 0.00309284/step, 0.122064 hours remaining, 238.687500 MB of memory in use. ENERGY: 357920 4087.8099 20563.7863 14618.0594 228.0650 -203918.1003 3279.6062 103.4412 0.0000 52158.3937 -108878.9387 299.7550 -161037.3324 -108511.6172 299.9664 110.3789 141.2357 762821.0297 25.5410 25.7898 PRESSURE: 357960 184.167 -154.907 -61.1509 -168.051 -57.5848 151.707 -82.2028 34.8126 120.797 GPRESSURE: 357960 176.142 -256.846 -37.9295 -262.06 -14.4712 168.853 10.9131 52.8479 152.071 PRESSAVG: 357960 45.7737 -54.0592 26.4475 -62.8663 -88.2893 134.281 -31.0728 27.0716 8.4652 GPRESSAVG: 357960 39.927 -45.5097 24.3929 -68.6123 -85.5528 135.282 -23.3663 21.8758 10.012 TIMING: 357960 CPU: 1137.97, 0.00309901/step Wall: 1137.97, 0.00309901/step, 0.122273 hours remaining, 238.687500 MB of memory in use. ENERGY: 357960 3934.4286 20626.1629 14594.1253 256.1408 -203548.2026 2920.2284 119.8165 0.0000 52119.0908 -108978.2093 299.5291 -161097.3001 -108604.0496 299.3537 82.4595 104.5806 763291.6457 -11.3501 -11.8713 PRESSURE: 358000 -194.163 -408.846 -93.8824 -422.271 -73.1832 197.552 -19.9718 79.5622 21.5751 GPRESSURE: 358000 -206.006 -252.44 -53.1475 -274.213 -14.5587 202.864 97.2274 191.288 42.813 PRESSAVG: 358000 -4.30272 -31.6193 10.2139 -44.5642 63.4713 121.054 33.0836 -1.22269 -54.3722 GPRESSAVG: 358000 -7.94804 -33.5801 9.87384 -38.8176 65.9569 115.844 29.2327 7.53416 -54.422 TIMING: 358000 CPU: 1138.09, 0.00316377/step Wall: 1138.09, 0.00316377/step, 0.124793 hours remaining, 238.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358000 3948.5243 20606.9061 14648.8991 245.5184 -203267.9149 2831.4288 123.3798 0.0000 51940.9659 -108922.2925 298.5054 -160863.2584 -108549.0271 299.2282 -81.9236 -59.2507 764763.4916 1.5988 1.1956 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 -32.0221 -106.606 202.162 -128.249 -158.997 99.9619 270.301 -8.30159 214.761 GPRESSURE: 358040 27.0077 -80.2021 171.009 -217.758 -138.105 127.624 196.556 2.70449 217.074 PRESSAVG: 358040 10.817 -83.127 -34.0978 -105.691 -126.15 107.037 50.7572 -7.67559 -30.122 GPRESSAVG: 358040 14.1689 -86.2406 -35.8397 -115.086 -130.602 111.568 57.831 -5.90054 -28.3228 TIMING: 358040 CPU: 1138.27, 0.0045221/step Wall: 1138.27, 0.0045221/step, 0.178321 hours remaining, 238.812500 MB of memory in use. ENERGY: 358040 4006.0394 20560.1534 14599.5741 256.1334 -203512.1291 3134.1391 119.5774 0.0000 51897.6866 -108938.8256 298.2567 -160836.5122 -108580.6061 298.7702 7.9137 35.3257 763453.7018 -48.4849 -48.2518 PRESSURE: 358080 -156.128 -47.8601 -100.793 -97.4885 -293.624 -226.351 -100.124 -219.51 -405.675 GPRESSURE: 358080 -124.876 17.0959 -97.4544 -49.3719 -241.094 -286.803 -84.7502 -306.179 -405.075 PRESSAVG: 358080 134.557 -24.7029 45.6193 -60.9295 -79.0773 21.2418 72.1335 -23.0224 41.8819 GPRESSAVG: 358080 131.753 -19.5882 46.2411 -53.7319 -80.0477 17.9356 70.0956 -20.5794 43.7667 TIMING: 358080 CPU: 1138.4, 0.00313985/step Wall: 1138.4, 0.00313985/step, 0.12378 hours remaining, 238.812500 MB of memory in use. ENERGY: 358080 4078.0713 20540.7942 14602.9239 256.9267 -203332.2309 2884.7230 116.5677 0.0000 51929.5176 -108922.7066 298.4397 -160852.2242 -108554.7819 298.9658 -285.1422 -257.0152 763709.8129 32.4540 31.8239 PRESSURE: 358120 -195.305 -13.0659 -213.469 -43.3334 -78.3221 104.257 -203.557 125.566 66.793 GPRESSURE: 358120 -101.879 -35.3963 -190.32 -145.855 -108.124 181.832 -243.694 46.7659 85.2579 PRESSAVG: 358120 -14.6478 -45.3252 14.4561 -86.1599 -7.88553 -54.6149 15.1683 -37.3907 -49.7572 GPRESSAVG: 358120 -15.2075 -53.007 13.1217 -82.5574 -4.51761 -56.7759 5.99539 -48.6155 -52.4766 TIMING: 358120 CPU: 1138.52, 0.00311437/step Wall: 1138.52, 0.00311437/step, 0.122741 hours remaining, 238.812500 MB of memory in use. ENERGY: 358120 3982.7181 20642.6536 14588.8113 242.7869 -203447.2724 3020.1997 117.9405 0.0000 52035.2377 -108816.9245 299.0472 -160852.1622 -108449.0935 299.3446 -68.9449 -41.5815 764311.9136 -24.0969 -24.0672 PRESSURE: 358160 298.001 -75.4719 -163.708 -110.714 -298.61 156.345 -86.1161 165.861 -263.057 GPRESSURE: 358160 221.583 -40.3922 -134.778 -108.592 -200.656 180.485 -83.7237 135.006 -194.996 PRESSAVG: 358160 33.3947 -91.351 -114.963 -122.839 -50.8942 -47.1363 -72.0625 -24.6462 -42.8422 GPRESSAVG: 358160 39.5856 -81.6202 -110.416 -124.946 -52.9854 -44.6082 -66.7383 -21.9217 -46.3839 TIMING: 358160 CPU: 1138.65, 0.00312825/step Wall: 1138.65, 0.00312825/step, 0.123253 hours remaining, 238.812500 MB of memory in use. ENERGY: 358160 3957.8713 20505.6132 14532.1004 246.7577 -203546.1559 3258.0133 119.0858 0.0000 52061.8100 -108864.9043 299.1999 -160926.7142 -108494.4820 299.0152 -87.8887 -58.0230 764355.5439 -20.1139 -19.9279 PRESSURE: 358200 -145.752 37.0417 -0.0872399 23.3637 34.4157 112.653 65.834 103.117 -480.801 GPRESSURE: 358200 -52.3028 -34.5608 -53.7479 -32.9355 -7.34206 125.892 183.601 -10.5938 -441.862 PRESSAVG: 358200 -14.8183 17.3408 5.77524 -7.24082 -8.99558 153.161 85.4342 144.167 84.8987 GPRESSAVG: 358200 -16.5207 20.3662 1.23655 -17.6262 -8.49543 154.249 87.0275 149.993 84.9704 TIMING: 358200 CPU: 1138.77, 0.00309033/step Wall: 1138.77, 0.00309033/step, 0.121725 hours remaining, 238.812500 MB of memory in use. ENERGY: 358200 3988.0989 20656.4171 14653.2326 244.5052 -203470.3815 3013.4205 117.5742 0.0000 51855.0808 -108942.0521 298.0119 -160797.1329 -108578.0973 298.5077 -197.3790 -167.1691 763969.6940 20.3616 19.9848 PRESSURE: 358240 -253.998 66.7294 -75.3062 74.6844 -125.275 -387.706 -27.2436 -385.291 -661.55 GPRESSURE: 358240 -156.21 0.270109 -125.814 183.814 -225.169 -278.069 116.719 -434.932 -591.309 PRESSAVG: 358240 43.2261 -43.7487 -48.4666 -46.8503 -15.1424 5.94812 5.47663 -2.65476 -88.8944 GPRESSAVG: 358240 46.4513 -53.0119 -45.2622 -40.6655 -19.4412 11.0145 7.1439 -6.49379 -86.1869 TIMING: 358240 CPU: 1138.9, 0.00310911/step Wall: 1138.9, 0.00310911/step, 0.12243 hours remaining, 238.812500 MB of memory in use. ENERGY: 358240 3986.6044 20525.0802 14612.5329 264.2538 -203686.2700 2899.4618 105.8367 0.0000 52285.7502 -109006.7500 300.4869 -161292.5002 -108640.1466 298.9792 -346.9409 -324.2292 764885.5174 -20.2702 -19.7256 PRESSURE: 358280 265.729 107.928 141.764 134.657 38.2975 200.746 162.42 235.026 383.253 GPRESSURE: 358280 262.888 127.032 64.4181 133.719 97.9765 190.874 218.345 144.822 405.874 PRESSAVG: 358280 -7.71408 -18.5976 -4.49061 -4.36988 -0.0790849 -18.7527 35.9437 -5.27033 -21.4766 GPRESSAVG: 358280 -11.924 -20.8632 -6.51831 1.18054 2.5952 -20.2229 27.4019 -16.7657 -18.7688 TIMING: 358280 CPU: 1139.02, 0.00310005/step Wall: 1139.02, 0.00310005/step, 0.122039 hours remaining, 238.812500 MB of memory in use. ENERGY: 358280 3965.9476 20564.4882 14546.1903 252.2878 -203522.4838 3141.2843 106.9833 0.0000 51890.1442 -109055.1581 298.2134 -160945.3023 -108684.7884 298.5447 229.0930 255.5795 764648.9595 -9.7566 -9.3659 PRESSURE: 358320 119.009 55.3018 219.608 64.4951 280.821 28.8336 194.704 82.4592 174.821 GPRESSURE: 358320 218.617 19.0515 283.503 90.5423 301.955 -96.4978 181.665 213.144 137.937 PRESSAVG: 358320 79.7942 31.8559 58.2692 52.8842 -2.9497 1.87616 51.1637 53.7289 -63.0651 GPRESSAVG: 358320 85.2404 20.5895 69.0405 57.1835 -5.52414 -8.66737 50.4131 71.6574 -67.6873 TIMING: 358320 CPU: 1139.15, 0.00311546/step Wall: 1139.15, 0.00311546/step, 0.122611 hours remaining, 238.812500 MB of memory in use. ENERGY: 358320 4053.4408 20414.2613 14597.7988 253.1093 -203402.7729 3176.4699 100.3620 0.0000 51791.8488 -109015.4820 297.6485 -160807.3309 -108658.8925 298.4410 191.5504 219.5030 765991.8056 4.5931 4.0097 PRESSURE: 358360 76.0871 -99.7261 -156.134 -81.2248 8.04088 -36.535 -170.883 15.5144 560.357 GPRESSURE: 358360 77.1059 -29.0192 -189.827 -130.904 103.899 -41.0837 -253.602 83.4666 543.402 PRESSAVG: 358360 -12.5507 -89.7692 -30.5756 -79.2046 -62.9968 26.0891 -49.321 76.0005 38.6494 GPRESSAVG: 358360 -20.8332 -71.2915 -41.8816 -84.4704 -56.9521 32.4537 -44.2067 65.7574 40.1841 TIMING: 358360 CPU: 1139.27, 0.00311468/step Wall: 1139.27, 0.00311468/step, 0.122546 hours remaining, 238.812500 MB of memory in use. ENERGY: 358360 3905.7745 20525.1835 14633.3332 251.0367 -203672.3677 3345.6000 109.3474 0.0000 51865.0322 -109037.0601 298.0691 -160902.0924 -108667.5742 298.5116 214.8283 241.4692 766124.2513 -12.2994 -12.5337 PRESSURE: 358400 -120.668 -65.7006 181.985 -54.2876 152.214 14.4743 138.898 70.7158 -226.408 GPRESSURE: 358400 -64.891 -114.565 148.658 -111.008 104.306 44.9634 201.93 62.4935 -165.455 PRESSAVG: 358400 58.9424 -71.0517 -12.8278 -55.7422 -18.6086 -1.86198 -43.2627 58.822 -14.7526 GPRESSAVG: 358400 66.811 -78.1498 -10.2275 -58.9379 -24.0193 -2.50369 -42.8783 70.2634 -18.5315 TIMING: 358400 CPU: 1139.39, 0.00307944/step Wall: 1139.39, 0.00307944/step, 0.121125 hours remaining, 238.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358400 3981.4255 20579.9753 14635.0956 248.0585 -203439.6198 3026.4533 114.8628 0.0000 51864.5901 -108989.1586 298.0665 -160853.7487 -108635.2544 298.4015 -64.9542 -42.0134 765491.0284 8.5271 8.0867 PRESSURE: 358440 -284.46 -6.02247 121.159 0.569158 -34.0016 -62.8042 106.714 -74.5415 113.263 GPRESSURE: 358440 -270.591 59.3123 132.708 -74.6045 99.8087 -93.6011 184.183 20.5535 61.718 PRESSAVG: 358440 -67.4166 16.3979 101.32 28.347 24.2752 -24.574 66.9179 -3.25327 7.03164 GPRESSAVG: 358440 -70.7812 10.0795 103.519 31.561 26.2724 -22.1244 63.1907 -12.7379 11.4253 TIMING: 358440 CPU: 1139.52, 0.00310183/step Wall: 1139.52, 0.00310183/step, 0.121971 hours remaining, 238.812500 MB of memory in use. ENERGY: 358440 4005.1366 20339.2783 14593.3248 243.3082 -203244.1575 3210.6105 110.3734 0.0000 51736.1847 -109005.9409 297.3286 -160742.1256 -108637.6942 298.6331 -68.3995 -36.3546 765346.4362 -12.0366 -11.0278 PRESSURE: 358480 32.5543 -43.6863 -28.5447 -56.022 44.6795 -9.11097 -7.55294 -42.5124 -217.148 GPRESSURE: 358480 14.6438 -82.6445 -23.0823 -53.6424 107.149 -13.1196 6.23786 -56.4957 -186.823 PRESSAVG: 358480 -46.035 -48.1806 -50.5334 -47.9578 173.758 -44.8957 -44.2958 -71.4509 -29.6396 GPRESSAVG: 358480 -47.2205 -39.0052 -39.4019 -51.2254 176.254 -46.9702 -38.7334 -76.4156 -31.1309 TIMING: 358480 CPU: 1139.64, 0.00310261/step Wall: 1139.64, 0.0031026/step, 0.121967 hours remaining, 238.812500 MB of memory in use. ENERGY: 358480 3973.3690 20535.1963 14619.1685 239.8254 -203436.6859 2994.6720 110.0456 0.0000 51993.0835 -108971.3255 298.8050 -160964.4090 -108606.3321 298.0505 -46.6381 -21.6769 764345.4907 32.6945 32.6343 PRESSURE: 358520 -101.204 -102.129 -177.443 -137.607 -199.746 354.736 -164.3 281.95 200.989 GPRESSURE: 358520 -41.4415 -57.2517 -213.881 -139.343 -142.936 228.092 -157.853 263.599 164.706 PRESSAVG: 358520 -17.1862 16.4823 -19.6906 -17.2489 161.175 72.723 0.289728 22.6381 -9.58694 GPRESSAVG: 358520 -11.0133 4.60828 -32.7352 -11.9152 156.714 68.05 7.059 29.417 -12.9879 TIMING: 358520 CPU: 1139.77, 0.00310846/step Wall: 1139.77, 0.00310846/step, 0.122162 hours remaining, 238.812500 MB of memory in use. ENERGY: 358520 3998.4084 20562.6981 14547.9486 233.7740 -203510.4610 3116.7561 111.0456 0.0000 51876.4243 -109063.4061 298.1345 -160939.8303 -108689.2590 298.3813 -33.3204 -6.5569 764825.0425 44.8007 44.2377 PRESSURE: 358560 -166.367 -220.589 38.0259 -217.937 95.7155 131.556 57.7489 67.4518 -289.653 GPRESSURE: 358560 -81.775 -135.512 61.6146 -219.836 82.6479 79.1463 104.331 117.722 -279.027 PRESSAVG: 358560 36.2672 -44.0335 -40.8747 -56.7861 -171.339 75.7707 -19.398 -0.594235 76.3985 GPRESSAVG: 358560 28.5325 -22.4541 -39.232 -61.3525 -170.062 82.4399 -31.3636 5.45462 83.0366 TIMING: 358560 CPU: 1139.89, 0.00307431/step Wall: 1139.89, 0.00307431/step, 0.120786 hours remaining, 238.812500 MB of memory in use. ENERGY: 358560 3897.8564 20502.3511 14582.2191 254.7587 -203551.0723 3111.9346 112.9289 0.0000 52125.7793 -108963.2441 299.5676 -161089.0234 -108592.7065 298.0276 -120.1015 -92.7180 765395.4134 -19.5579 -19.4975 PRESSURE: 358600 -98.4892 25.1886 13.7156 86.5292 36.0724 -96.1252 8.87912 -116.03 -295.116 GPRESSURE: 358600 -67.6165 33.8645 29.9161 80.2805 85.7726 -47.1221 -24.2615 -31.7827 -310.46 PRESSAVG: 358600 3.46859 -55.4244 -42.4473 -26.9935 34.4209 80.7607 -32.4157 41.5779 -14.0521 GPRESSAVG: 358600 10.5123 -75.0862 -51.8076 -20.0595 28.6072 91.0807 -25.3802 24.4713 -15.9021 TIMING: 358600 CPU: 1140.01, 0.00311226/step Wall: 1140.01, 0.00311227/step, 0.122243 hours remaining, 238.812500 MB of memory in use. ENERGY: 358600 3970.4429 20577.8189 14614.9775 258.4963 -203059.0454 2969.0771 115.6044 0.0000 51628.5638 -108924.0645 296.7101 -160552.6283 -108560.4814 297.9062 -119.1777 -97.4345 765752.5610 7.9458 7.7391 PRESSURE: 358640 102.417 -249.706 142.424 -181.484 -228.964 81.6356 114.432 76.8116 -95.4701 GPRESSURE: 358640 168.574 -221.14 135.177 -19.491 -300.964 121.048 89.9332 -35.1481 5.5858 PRESSAVG: 358640 -9.17251 -164.368 13.1455 -87.5632 -81.0561 -31.3026 -7.52602 -40.2795 7.56774 GPRESSAVG: 358640 -24.6019 -151.681 19.1449 -92.7899 -67.7536 -45.1612 -12.3279 -25.0357 10.2071 TIMING: 358640 CPU: 1140.14, 0.00309993/step Wall: 1140.14, 0.00309992/step, 0.121724 hours remaining, 238.812500 MB of memory in use. ENERGY: 358640 4011.4635 20497.0488 14622.2992 256.9181 -203379.9409 2967.7536 113.9295 0.0000 52055.3541 -108855.1741 299.1628 -160910.5282 -108492.0804 297.3604 -74.0058 -42.2681 765416.2000 -27.5536 -27.3828 PRESSURE: 358680 -116.331 -67.4143 -131.925 -10.8789 -218.179 -63.4039 -161.754 -101.855 -42.1791 GPRESSURE: 358680 -157.408 -149.291 -93.975 -11.6121 -157.661 -131.774 -113.406 75.6572 16.1602 PRESSAVG: 358680 55.2675 -133.206 85.4033 -78.8101 -48.335 -97.9726 49.0728 -119.331 23.5629 GPRESSAVG: 358680 69.8352 -145.783 92.1336 -72.3285 -63.0721 -99.6504 47.0399 -121.721 23.9588 TIMING: 358680 CPU: 1140.26, 0.00313081/step Wall: 1140.26, 0.00313081/step, 0.122902 hours remaining, 238.812500 MB of memory in use. ENERGY: 358680 3985.6907 20382.9389 14613.7093 248.1129 -203507.5295 3075.2878 119.2980 0.0000 52333.4168 -108749.0752 300.7609 -161082.4919 -108374.0927 299.3334 -125.5632 -99.6362 766282.2016 10.1651 10.2406 PRESSURE: 358720 226.988 -307.9 113.521 -275.662 -56.0268 -0.0895088 49.703 26.8863 39.4318 GPRESSURE: 358720 227.585 -261.863 35.109 -200.801 -19.2703 39.2732 92.7806 36.7437 83.5486 PRESSAVG: 358720 112.85 -94.7816 76.5089 -38.5935 -49.2814 53.8391 26.6533 45.9672 21.729 GPRESSAVG: 358720 101.87 -93.347 80.7848 -39.4774 -40.3389 59.6224 24.9686 43.0447 23.8309 TIMING: 358720 CPU: 1140.39, 0.00310531/step Wall: 1140.39, 0.00310531/step, 0.121866 hours remaining, 238.812500 MB of memory in use. ENERGY: 358720 3901.1622 20574.5937 14627.5293 267.5121 -203524.1946 3223.0987 121.6080 0.0000 52165.2204 -108643.4701 299.7942 -160808.6905 -108285.9773 299.3493 70.1309 97.2877 767416.0814 28.4324 28.4540 PRESSURE: 358760 -22.0656 105.645 168.651 94.1262 -441.218 101.555 169.843 116.329 -558.091 GPRESSURE: 358760 46.2098 100.254 86.99 128.299 -445.129 120.738 219.98 111.435 -554.924 PRESSAVG: 358760 51.4318 9.32254 12.5706 18.0149 -124.632 -50.561 -16.6066 -26.2744 -46.8653 GPRESSAVG: 358760 63.6224 14.1828 4.4039 5.61429 -135.66 -62.5775 -14.0628 -9.11782 -47.2623 TIMING: 358760 CPU: 1140.51, 0.00310458/step Wall: 1140.51, 0.00310458/step, 0.121803 hours remaining, 238.812500 MB of memory in use. ENERGY: 358760 3993.6479 20585.8839 14668.4551 236.3362 -202908.5220 2876.6950 122.7033 0.0000 51922.1281 -108502.6724 298.3972 -160424.8005 -108140.5359 298.7068 -340.4582 -317.9476 768607.6577 -40.0218 -39.7668 PRESSURE: 358800 345.652 -124.97 63.7601 -175.503 161.564 -28.0191 54.9491 -24.6231 193.728 GPRESSURE: 358800 320.064 -65.371 61.5627 -125.771 170.491 -100.525 47.1465 -8.38377 290.397 PRESSAVG: 358800 22.2023 58.8953 -18.4638 24.0932 -50.7183 177.221 -22.6459 193.103 13.5381 GPRESSAVG: 358800 15.0901 56.1106 -21.4569 27.7293 -37.6946 186.57 -13.3839 178.602 7.82434 TIMING: 358800 CPU: 1140.63, 0.0030929/step Wall: 1140.63, 0.0030929/step, 0.12131 hours remaining, 238.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358800 3983.6347 20708.2816 14626.3706 228.0484 -203358.0753 3379.4577 118.0047 0.0000 51825.6141 -108488.6635 297.8425 -160314.2776 -108126.8330 298.9141 233.6478 260.3172 766571.3696 -4.9926 -4.9267 PRESSURE: 358840 -237.333 223.13 19.4792 223.666 181.218 162.079 30.9824 94.4074 254.206 GPRESSURE: 358840 -202.676 204.111 55.1176 167.155 168.453 180.197 -108.466 3.62881 334.376 PRESSAVG: 358840 -21.6091 20.2783 7.84052 -6.37964 30.4969 52.5929 -6.76262 9.39914 -7.99231 GPRESSAVG: 358840 -13.8245 28.7202 15.2884 -6.11574 23.8212 61.0098 -19.7181 4.76685 -7.95053 TIMING: 358840 CPU: 1140.76, 0.00309666/step Wall: 1140.76, 0.00309665/step, 0.121423 hours remaining, 238.812500 MB of memory in use. ENERGY: 358840 3989.3791 20727.0651 14647.1576 244.9069 -203402.9024 3284.0964 115.0345 0.0000 51949.1873 -108446.0755 298.5527 -160395.2628 -108094.4687 299.2987 66.0307 100.0511 767126.4719 0.2985 0.6821 PRESSURE: 358880 -275.65 -209.765 -25.0669 -184.029 243.348 -117.213 76.7242 -179.743 -71.7933 GPRESSURE: 358880 -220.757 -175.722 -4.30222 -99.1756 230.474 -122.503 153.728 -97.7602 -56.6799 PRESSAVG: 358880 -69.2971 4.47343 -1.89641 26.9428 43.0652 18.8716 58.5855 -27.6415 -16.5512 GPRESSAVG: 358880 -72.1986 -4.26932 0.415192 22.7352 42.1667 18.4545 65.3436 -29.6508 -15.283 TIMING: 358880 CPU: 1140.88, 0.00310514/step Wall: 1140.88, 0.00310514/step, 0.121722 hours remaining, 238.812500 MB of memory in use. ENERGY: 358880 4022.5577 20626.2781 14625.4171 234.3178 -203234.6238 2942.0985 118.7836 0.0000 52162.2753 -108502.8956 299.7773 -160665.1709 -108137.9728 298.8771 -34.6982 -15.6544 765933.1156 -14.2610 -15.1049 PRESSURE: 358920 -38.3762 -175.742 -316.701 -183.719 40.198 94.5966 -179.879 19.5431 280.77 GPRESSURE: 358920 49.4817 -238.67 -351.889 -139.317 88.9844 115.128 -74.0214 3.52259 204.546 PRESSAVG: 358920 32.4632 -71.4537 -49.732 -63.5002 34.252 95.314 75.2657 28.4401 -64.1278 GPRESSAVG: 358920 27.8773 -70.9983 -48.8945 -55.6048 41.9496 92.0076 68.1887 21.8276 -65.795 TIMING: 358920 CPU: 1141.01, 0.00312329/step Wall: 1141.01, 0.00312329/step, 0.122398 hours remaining, 238.812500 MB of memory in use. ENERGY: 358920 3998.9106 20673.0850 14581.8449 247.1528 -203319.4160 3263.9990 123.9715 0.0000 52076.3802 -108354.0719 299.2837 -160430.4521 -107995.9319 300.1248 94.1971 114.3374 765311.7585 0.8624 1.3439 PRESSURE: 358960 61.4986 271.2 -85.4474 225.773 68.9378 20.2507 -0.160029 -32.4663 182.492 GPRESSURE: 358960 114.789 278.306 -172.087 175.642 35.7197 17.4208 43.5288 -157.52 234.209 PRESSAVG: 358960 27.2501 -48.9174 -32.3878 -77.8958 40.2954 15.28 82.6886 -49.2185 84.909 GPRESSAVG: 358960 28.3168 -52.0731 -39.0267 -73.8626 30.9304 9.76945 87.2248 -39.0131 93.2506 TIMING: 358960 CPU: 1141.13, 0.00309146/step Wall: 1141.13, 0.00309146/step, 0.121117 hours remaining, 238.812500 MB of memory in use. ENERGY: 358960 4130.6283 20522.4699 14594.8902 250.1604 -203350.5842 3189.7129 121.0913 0.0000 52176.6916 -108364.9396 299.8602 -160541.6312 -107999.6188 300.0177 104.3095 128.2391 764566.5970 50.8182 50.8326 WRITING VELOCITIES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 359000 WRITING COORDINATES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART COORDINATES PRESSURE: 359000 -280.696 47.0182 72.0377 -10.7388 -183.132 -91.3556 47.498 -126.526 -159.308 GPRESSURE: 359000 -259.409 12.0036 191.965 -84.6503 -140.179 -60.7492 -117.36 -113.463 -135.501 PRESSAVG: 359000 79.9816 -29.7168 -19.2785 -82.6765 -64.2417 -61.8103 11.6927 -95.9321 50.7979 GPRESSAVG: 359000 77.8779 -21.9091 -4.99949 -88.7793 -56.8411 -56.1641 -0.50748 -87.9656 44.3178 TIMING: 359000 CPU: 1141.33, 0.00496412/step Wall: 1141.33, 0.00496412/step, 0.194428 hours remaining, 238.937500 MB of memory in use. ENERGY: 359000 4050.3737 20495.3427 14649.6748 246.9454 -203129.7528 2959.9357 121.8293 0.0000 52313.8779 -108291.7732 300.6486 -160605.6510 -107907.4565 300.9005 -207.7120 -178.3632 765442.0041 22.1793 21.7848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 359000 PRESSURE: 359040 -110.018 -93.9698 -227.828 -146.086 -245.009 -24.3883 -322.159 -10.0432 137.581 GPRESSURE: 359040 -78.3816 -77.4327 -198.674 -186.976 -222.72 49.3466 -338.756 25.031 152.269 PRESSAVG: 359040 41.2464 -14.1043 -40.8107 -74.7684 32.6694 30.5008 -106.961 20.2171 -42.7432 GPRESSAVG: 359040 44.315 -17.3966 -53.9156 -79.9344 29.0239 28.896 -95.8697 16.9454 -42.5782 TIMING: 359040 CPU: 1141.47, 0.00345262/step Wall: 1141.47, 0.00345262/step, 0.135189 hours remaining, 238.937500 MB of memory in use. ENERGY: 359040 3983.1752 20529.2892 14706.3185 248.7457 -202502.3056 2598.5418 118.9028 0.0000 51959.2339 -108358.0985 298.6104 -160317.3324 -107997.5402 299.6618 -72.4819 -49.6107 766644.5093 10.3908 10.2536 PRESSURE: 359080 -481.269 -79.7519 286.719 -109.372 -29.5189 -35.2266 160.565 17.1775 15.4397 GPRESSURE: 359080 -447.156 -74.0949 275.225 -68.2548 4.19993 -102.992 218.124 -26.0341 4.74981 PRESSAVG: 359080 42.0604 -0.250827 121.66 -47.1249 33.724 -0.609719 13.2384 42.9117 -31.6207 GPRESSAVG: 359080 47.8924 -1.79582 120.117 -37.3139 28.5689 2.67871 21.8923 37.3705 -33.397 TIMING: 359080 CPU: 1141.59, 0.00310334/step Wall: 1141.59, 0.00310335/step, 0.121479 hours remaining, 238.937500 MB of memory in use. ENERGY: 359080 4011.9334 20589.2107 14670.8258 237.4647 -203298.5912 3059.7183 110.8564 0.0000 52271.1034 -108347.4785 300.4027 -160618.5819 -107978.9213 299.5874 -165.1159 -146.0688 764785.0237 14.7213 14.3548 PRESSURE: 359120 61.4586 38.4161 -37.2315 12.3766 256.927 202.362 -127.617 220.258 226.409 GPRESSURE: 359120 116.249 -0.665562 34.9545 -108.393 209.842 111.539 -68.8952 247.987 287.961 PRESSAVG: 359120 48.0498 35.9481 37.4881 16.7683 27.752 27.0362 -81.2041 63.7306 51.2839 GPRESSAVG: 359120 41.4928 28.9057 46.5107 8.07779 32.1953 20.8646 -89.2268 66.4207 55.8647 TIMING: 359120 CPU: 1141.72, 0.00312481/step Wall: 1141.72, 0.00312481/step, 0.122284 hours remaining, 238.937500 MB of memory in use. ENERGY: 359120 3978.9132 20542.6047 14702.1708 255.5362 -203118.5941 3233.3398 119.1008 0.0000 51846.7035 -108440.2251 297.9637 -160286.9285 -108082.9772 299.4101 181.5983 204.6841 765480.8793 42.3619 43.1843 PRESSURE: 359160 225.452 -173.543 185.067 -201.567 212.384 46.0227 196.273 38.4276 79.3682 GPRESSURE: 359160 289.472 5.16455 91.4619 -107.073 240.566 103.983 177.239 157.04 64.0569 PRESSAVG: 359160 -66.4832 35.0604 21.8021 5.6003 16.1502 86.7026 -13.3795 92.8503 -9.217 GPRESSAVG: 359160 -64.8474 57.7544 10.5698 6.29853 17.3635 97.6929 -2.94554 97.1869 -12.2542 TIMING: 359160 CPU: 1141.84, 0.00312866/step Wall: 1141.84, 0.00312866/step, 0.1224 hours remaining, 238.937500 MB of memory in use. ENERGY: 359160 3934.3432 20440.7909 14640.0184 247.2318 -203121.8802 3086.5465 109.8033 0.0000 52154.4107 -108508.7354 299.7321 -160663.1460 -108142.8316 299.4820 172.4014 198.0317 766650.8177 -19.8500 -19.9127 PRESSURE: 359200 117.178 176.614 18.1737 139.121 -41.5704 69.8646 106.674 77.8218 -0.531081 GPRESSURE: 359200 31.0788 45.3715 79.2452 18.0365 58.1276 127.284 81.0666 -40.4903 53.2865 PRESSAVG: 359200 -36.3052 -11.9896 31.7495 -41.9772 27.0408 21.4944 80.1225 13.1662 28.8522 GPRESSAVG: 359200 -39.1327 -19.583 32.7362 -40.3812 29.8438 9.17335 64.7855 12.9087 29.4814 TIMING: 359200 CPU: 1141.97, 0.00309509/step Wall: 1141.97, 0.00309509/step, 0.121053 hours remaining, 238.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 359200 3888.2515 20545.3683 14586.6029 242.1813 -203068.9608 3077.4667 103.5006 0.0000 52065.4556 -108560.1340 299.2209 -160625.5896 -108188.7979 299.5362 25.0255 47.4976 767169.5551 6.5293 6.7308 PRESSURE: 359240 -49.8805 -100.238 38.769 -112.436 -299.72 1.114 112.183 116.733 -304.897 GPRESSURE: 359240 -1.32426 -34.2195 -0.145812 -55.282 -274.36 -10.4025 103.975 -26.4674 -314.495 PRESSAVG: 359240 20.0997 45.1894 -57.0917 11.0437 -13.7286 -34.5429 46.3003 34.5019 -40.672 GPRESSAVG: 359240 24.9424 40.6619 -55.9661 9.41447 -18.668 -24.7233 52.8462 35.273 -41.0724 TIMING: 359240 CPU: 1142.09, 0.0031151/step Wall: 1142.09, 0.0031151/step, 0.1218 hours remaining, 238.937500 MB of memory in use. ENERGY: 359240 4039.0286 20604.7945 14630.1710 252.0747 -203134.3918 3013.6449 107.4969 0.0000 51908.4839 -108578.6973 298.3188 -160487.1812 -108214.6418 298.8362 -218.1660 -196.7262 767013.4984 -11.4336 -11.5993 PRESSURE: 359280 -238.094 297.285 109.007 298.139 -533.335 -73.8795 123.903 9.39969 -199.561 GPRESSURE: 359280 -296.94 168.741 89.7542 174.36 -479.608 -92.2845 178.916 6.89182 -137.421 PRESSAVG: 359280 -135.746 0.233287 14.2166 0.803872 45.4891 -87.6869 54.186 24.1784 -1.21587 GPRESSAVG: 359280 -136.55 -5.69265 20.123 4.65853 48.5749 -101.892 49.3272 15.2333 -2.07921 TIMING: 359280 CPU: 1142.21, 0.00310979/step Wall: 1142.21, 0.00310979/step, 0.121558 hours remaining, 238.937500 MB of memory in use. ENERGY: 359280 3990.9305 20518.3230 14583.1812 239.8422 -203104.8125 2869.2230 114.5222 0.0000 52138.8815 -108649.9090 299.6429 -160788.7905 -108282.3806 298.8237 -323.6633 -304.6562 766390.4358 -30.4911 -30.0182 PRESSURE: 359320 -92.4767 -387.463 -98.6549 -323.836 -27.945 -9.92893 -61.522 3.63966 -248.029 GPRESSURE: 359320 -3.53071 -215.509 -115.329 -210.688 -45.3004 -5.30361 -144.511 98.7831 -245.425 PRESSAVG: 359320 -82.6556 -11.5509 -34.2515 17.6145 80.0682 -130.087 -9.02958 -95.8059 -2.69886 GPRESSAVG: 359320 -81.6267 -2.90458 -41.6206 20.7874 74.9843 -123.713 7.04837 -90.2767 -0.30239 TIMING: 359320 CPU: 1142.34, 0.0030937/step Wall: 1142.34, 0.0030937/step, 0.120895 hours remaining, 238.937500 MB of memory in use. ENERGY: 359320 3934.4572 20426.7895 14649.4183 242.5039 -203399.2268 3181.0295 122.5936 0.0000 52159.6497 -108682.7851 299.7622 -160842.4348 -108309.2635 299.5398 -122.8169 -98.0854 766006.5824 -1.7621 -2.3149 PRESSURE: 359360 -280.531 76.8869 35.349 94.0225 -64.9155 160.455 92.4518 120.879 -254.762 GPRESSURE: 359360 -279.408 -96.1345 34.7328 71.5943 -1.99893 161.883 83.7784 125.896 -241.831 PRESSAVG: 359360 -152.151 -47.17 -63.1334 -0.22286 106.04 48.1081 -19.7294 34.8023 4.30998 GPRESSAVG: 359360 -150.068 -47.4302 -66.2781 -8.41519 106.532 44.3265 -22.5785 33.6252 3.40656 TIMING: 359360 CPU: 1142.46, 0.00309898/step Wall: 1142.46, 0.00309898/step, 0.121067 hours remaining, 238.937500 MB of memory in use. ENERGY: 359360 3948.2401 20463.1501 14562.9143 252.4818 -203212.0970 3142.3505 126.7493 0.0000 52134.5744 -108581.6364 299.6181 -160716.2108 -108217.4472 299.0379 -200.0693 -174.4126 766243.7919 -13.9335 -13.3767 PRESSURE: 359400 216.161 66.3677 -188.592 50.7946 528.454 267.593 -146.163 189.95 297.636 GPRESSURE: 359400 235.003 99.6215 -135.71 32.5268 540.48 260.52 -113.159 24.9003 340.833 PRESSAVG: 359400 -13.6027 50.2238 -0.28143 53.0082 173.464 60.6004 62.3305 5.43137 -3.1436 GPRESSAVG: 359400 -18.9345 44.4873 4.38764 59.7365 176.406 61.5589 52.9953 0.568177 -3.56381 TIMING: 359400 CPU: 1142.59, 0.00310851/step Wall: 1142.59, 0.00310851/step, 0.121405 hours remaining, 238.937500 MB of memory in use. ENERGY: 359400 3930.3549 20579.4489 14662.9390 238.8064 -203519.8069 3171.6781 118.4861 0.0000 52192.3609 -108625.7327 299.9502 -160818.0936 -108259.2548 299.5408 347.4168 372.1052 763397.7428 52.2393 51.3024 PRESSURE: 359440 -281.084 156.772 133.786 78.9987 46.4889 83.2718 120.472 -24.7761 93.1705 GPRESSURE: 359440 -137.939 208.62 208.642 -16.3588 -43.6759 9.53039 146.857 -24.7414 115.114 PRESSAVG: 359440 -32.303 54.9359 0.924507 5.78126 88.5675 25.1145 8.8863 -80.6711 -4.046 GPRESSAVG: 359440 -24.2958 56.8343 -2.10449 6.46292 85.7566 28.0085 16.7847 -71.0705 -7.20009 TIMING: 359440 CPU: 1142.71, 0.00311378/step Wall: 1142.71, 0.00311378/step, 0.121576 hours remaining, 238.937500 MB of memory in use. ENERGY: 359440 4019.8213 20617.8577 14655.1394 239.6511 -203101.5858 2680.2867 114.6689 0.0000 52076.7327 -108697.4279 299.2857 -160774.1607 -108334.3737 299.8202 -47.1414 -22.1668 764112.1660 17.4062 18.0869 PRESSURE: 359480 80.4905 -24.5463 19.1278 -112.82 507.398 -19.6771 -54.3805 -116.685 22.1287 GPRESSURE: 359480 105.434 88.4615 -40.4845 -105.469 489.603 -55.7815 -78.0572 -50.5589 115.348 PRESSAVG: 359480 15.7084 54.7393 -31.369 -27.9562 4.99888 18.7204 -71.4573 -78.3394 20.3553 GPRESSAVG: 359480 7.31697 63.081 -29.705 -44.0536 8.88532 15.1829 -73.6077 -80.2485 24.0627 TIMING: 359480 CPU: 1142.83, 0.00307863/step Wall: 1142.83, 0.00307862/step, 0.120169 hours remaining, 238.937500 MB of memory in use. ENERGY: 359480 3973.6638 20471.5693 14630.7707 235.2470 -203294.8788 3205.7689 109.3532 0.0000 51963.8291 -108704.6769 298.6368 -160668.5060 -108331.1876 299.2755 203.3392 236.7950 764208.7569 13.6875 13.4217 PRESSURE: 359520 160.7 60.1303 82.1267 -4.3585 147.318 239.318 6.76666 233.123 374.536 GPRESSURE: 359520 228.311 169.1 93.5699 69.236 180.214 195.59 4.66075 251.486 328.23 PRESSAVG: 359520 -55.4561 52.0958 113.015 -22.3982 80.9314 24.5566 36.3105 -27.3102 38.786 GPRESSAVG: 359520 -55.4972 43.0821 110.59 -1.89732 82.7576 30.9431 43.4279 -37.286 35.8638 TIMING: 359520 CPU: 1142.96, 0.00310739/step Wall: 1142.96, 0.0031074/step, 0.121258 hours remaining, 238.937500 MB of memory in use. ENERGY: 359520 3993.4443 20364.3007 14648.9340 251.3666 -203392.5904 3183.9196 110.4163 0.0000 52139.1772 -108701.0316 299.6446 -160840.2088 -108337.9474 298.5487 227.5180 245.5849 764862.1617 21.4205 21.0414 PRESSURE: 359560 -360.672 -10.322 78.7223 6.50964 94.6495 66.7563 3.7132 81.625 -17.7098 GPRESSURE: 359560 -433.28 -51.5679 107.057 -46.3417 217.46 151.86 -3.29635 170.367 19.1344 PRESSAVG: 359560 15.1145 124.4 17.1086 94.4497 -10.5736 -39.1388 -58.8555 -33.3211 37.8989 GPRESSAVG: 359560 12.0901 131.449 33.0821 86.4393 -11.9369 -46.8704 -74.9264 -10.8762 43.3838 TIMING: 359560 CPU: 1143.09, 0.00317004/step Wall: 1143.09, 0.00317004/step, 0.123667 hours remaining, 238.937500 MB of memory in use. ENERGY: 359560 3948.9305 20481.5032 14583.2920 253.3686 -203212.8851 2902.4165 113.7390 0.0000 52191.5136 -108738.1218 299.9453 -160929.6353 -108373.9702 299.0537 -94.5774 -65.5619 764200.0012 14.1466 14.5123 PRESSURE: 359600 -126.416 -18.1609 264.604 61.6788 -157.216 -159.919 151.267 -32.5921 -26.9864 GPRESSURE: 359600 -61.8275 -2.49419 214.464 -19.1706 -106.21 -80.0782 162.99 -70.5695 -88.3608 PRESSAVG: 359600 -55.3231 -50.6984 138.019 2.61997 143.04 -47.5059 41.2066 31.3889 -5.7856 GPRESSAVG: 359600 -48.3372 -58.598 128.722 -2.24032 141.536 -41.1637 36.2541 15.7455 -13.1058 TIMING: 359600 CPU: 1143.21, 0.0031414/step Wall: 1143.21, 0.0031414/step, 0.122515 hours remaining, 238.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 359600 3934.5819 20495.6259 14591.4325 256.1384 -203003.2033 2769.8007 116.7318 0.0000 52216.5833 -108622.3089 300.0894 -160838.8922 -108256.4450 299.6094 -103.5395 -85.4660 764289.5793 27.3105 26.6977 PRESSURE: 359640 -338.762 -38.4926 69.6862 -2.54187 -49.1471 -147.566 14.1221 31.0074 -395.193 GPRESSURE: 359640 -314.934 -59.098 93.7978 -31.8359 53.3138 -166.398 -54.9797 -122.45 -415.237 PRESSAVG: 359640 -60.3957 -25.8755 102.959 30.6798 31.9666 -67.1942 12.1284 88.396 1.3826 GPRESSAVG: 359640 -60.0451 -21.8474 92.601 28.4311 27.3858 -65.4306 32.0423 87.7906 5.37459 TIMING: 359640 CPU: 1143.34, 0.00312666/step Wall: 1143.34, 0.00312667/step, 0.121905 hours remaining, 238.937500 MB of memory in use. ENERGY: 359640 4044.8861 20437.1039 14605.1091 262.9090 -203119.6285 2912.8196 115.0635 0.0000 52071.0715 -108670.6658 299.2532 -160741.7373 -108303.1300 298.8747 -261.0340 -225.6192 765332.4305 -9.0155 -9.0949 PRESSURE: 359680 -88.4055 -33.3586 -12.2807 -46.0562 141.894 -22.9114 -32.5114 57.3703 20.0458 GPRESSURE: 359680 3.49539 3.68538 -35.1351 70.8756 139.757 -51.4121 71.7999 15.8265 1.53178 PRESSAVG: 359680 -26.5973 102.707 -122.718 118.548 76.2933 -85.2299 -164.674 64.7531 27.3904 GPRESSAVG: 359680 -27.6557 95.0118 -121.221 135.229 78.8877 -87.9722 -167.834 61.8737 27.3676 TIMING: 359680 CPU: 1143.46, 0.00312405/step Wall: 1143.46, 0.00312405/step, 0.121769 hours remaining, 238.937500 MB of memory in use. ENERGY: 359680 4019.5622 20565.5133 14603.4617 250.7138 -203380.5321 3039.2643 114.0870 0.0000 52178.4152 -108609.5146 299.8701 -160787.9297 -108239.3022 298.6429 24.5115 48.2614 764908.0016 25.6955 26.1999 PRESSURE: 359720 -178.981 170.998 -129.985 92.4356 -10.3606 -262.781 -100.824 -304.532 7.37505 GPRESSURE: 359720 -131.277 121.444 -139.125 17.7964 -10.9238 -318.358 12.3548 -270.471 55.8627 PRESSAVG: 359720 -144.572 -3.21963 -101.274 -45.9428 -47.9052 -140.477 -102.28 -122.799 0.309682 GPRESSAVG: 359720 -147.885 5.08147 -98.8171 -59.247 -43.7142 -137.911 -108.952 -120.756 -1.24336 TIMING: 359720 CPU: 1143.59, 0.00311244/step Wall: 1143.59, 0.00311244/step, 0.121281 hours remaining, 238.937500 MB of memory in use. ENERGY: 359720 4009.6586 20605.2828 14637.9174 262.8807 -203300.2279 3059.8556 113.6173 0.0000 52046.2496 -108564.7659 299.1105 -160611.0154 -108207.8167 299.6005 -60.6554 -28.7793 764290.2633 -64.0560 -64.2808 PRESSURE: 359760 13.6493 -113.027 -152.294 -186.266 103.839 -20.9794 -66.1783 -168.472 -132.83 GPRESSURE: 359760 -18.0377 -88.0445 -109.419 -113.084 133.786 -113.763 -108.232 -106.908 -67.9671 PRESSAVG: 359760 -44.1915 47.3616 -211.995 -40.485 65.0142 -54.481 -148.07 -154.579 -23.5109 GPRESSAVG: 359760 -40.6977 43.1822 -202.696 -39.8911 65.8213 -56.2357 -148.361 -156.474 -26.3481 TIMING: 359760 CPU: 1143.71, 0.00310716/step Wall: 1143.71, 0.00310716/step, 0.121041 hours remaining, 238.937500 MB of memory in use. ENERGY: 359760 4027.6112 20718.5578 14666.3587 247.9761 -203187.8651 2959.7084 114.8797 0.0000 51880.8480 -108571.9251 298.1599 -160452.7731 -108214.6880 299.4467 -5.1140 15.9272 763233.2228 -0.8960 -0.4082 PRESSURE: 359800 -141.408 -59.2175 -331.401 -67.599 -60.2726 9.08992 -265.615 -186.277 127.128 GPRESSURE: 359800 -154.732 -47.4637 -297.317 -138.636 -71.2783 10.4386 -205.453 -251 237.129 PRESSAVG: 359800 140.683 50.4568 -51.876 10.767 -13.8598 66.9213 28.1215 -115.574 -5.89625 GPRESSAVG: 359800 140.28 57.6504 -56.9955 6.60205 -17.2417 68.8291 36.1706 -115.791 -2.87774 TIMING: 359800 CPU: 1143.83, 0.0030991/step Wall: 1143.83, 0.0030991/step, 0.120693 hours remaining, 238.937500 MB of memory in use. ENERGY: 359800 4037.3606 20550.0783 14665.3641 261.8330 -203302.5279 3032.3308 112.3002 0.0000 52025.8095 -108617.4513 298.9930 -160643.2608 -108257.3022 299.1757 -24.8508 3.7062 763227.1001 40.3089 40.0534 PRESSURE: 359840 -253.002 43.9349 -40.035 62.0088 -349.432 157.317 -4.76793 -14.144 -117.905 GPRESSURE: 359840 -168.733 7.13898 33.6551 103.105 -218.069 180.443 -97.5794 -117.209 -256.598 PRESSAVG: 359840 -77.7075 -75.9806 -108.049 -71.9605 45.1077 116.693 -61.8852 -65.2643 -35.3561 GPRESSAVG: 359840 -75.0504 -77.0881 -106.35 -68.2467 47.6228 113.904 -73.5553 -66.7641 -38.0429 TIMING: 359840 CPU: 1143.96, 0.00311095/step Wall: 1143.96, 0.00311096/step, 0.12112 hours remaining, 238.937500 MB of memory in use. ENERGY: 359840 4023.2893 20567.6386 14651.9549 239.9382 -203007.9405 2707.3312 116.1839 0.0000 52171.4706 -108530.1338 299.8302 -160701.6044 -108158.8193 299.0246 -240.1127 -214.4668 763927.7151 -22.6519 -21.8235 PRESSURE: 359880 -156.198 -50.5054 86.8432 -27.7798 96.2857 102.708 111.498 45.3091 -40.6569 GPRESSURE: 359880 -158.79 -55.1585 136.583 17.6653 125.232 106.852 88.4143 128.53 19.4198 PRESSAVG: 359880 20.5014 -27.9446 4.91997 -7.49397 -37.3258 67.2382 39.1826 -50.3872 -8.22512 GPRESSAVG: 359880 15.5861 -30.876 -0.667126 -3.95385 -39.7587 75.617 56.0724 -54.2118 -4.15394 TIMING: 359880 CPU: 1144.08, 0.00311896/step Wall: 1144.08, 0.00311896/step, 0.121397 hours remaining, 238.937500 MB of memory in use. ENERGY: 359880 4055.0168 20633.3671 14564.3803 260.2001 -203294.1076 2972.1318 111.3327 0.0000 52210.2151 -108487.4638 300.0528 -160697.6789 -108124.7048 299.3768 -33.5232 -4.7125 763871.7110 -8.3499 -9.4422 PRESSURE: 359920 -120.945 63.6533 -94.988 87.3493 -70.9271 195.9 -96.0671 160.328 163.22 GPRESSURE: 359920 -81.8101 71.7907 -34.4545 23.0384 -3.17083 216.842 -80.4586 129.903 147.253 PRESSAVG: 359920 7.92911 -16.1183 -3.06037 4.04034 131.191 45.2368 14.5037 7.62785 -0.265613 GPRESSAVG: 359920 14.8258 -24.3992 9.44213 12.3836 131.2 30.2532 -3.42189 17.8536 -4.94487 TIMING: 359920 CPU: 1144.21, 0.0031293/step Wall: 1144.21, 0.0031293/step, 0.121765 hours remaining, 238.937500 MB of memory in use. ENERGY: 359920 3945.3301 20449.0151 14610.2995 244.6778 -202801.7852 2770.0093 99.9445 0.0000 52267.3132 -108415.1958 300.3810 -160682.5090 -108047.9746 300.1368 -9.5509 20.7573 763785.7901 46.2847 47.0269 PRESSURE: 359960 66.4953 -77.9317 4.14153 -74.8871 286.017 -23.7522 -49.1702 -34.8181 382.422 GPRESSURE: 359960 52.7044 -59.7176 -24.4689 -121.431 298.015 -58.0833 43.703 -208.854 447.866 PRESSAVG: 359960 4.76809 -65.3541 3.53787 -55.9095 -9.6513 176.998 -19.3418 161.293 11.5741 GPRESSAVG: 359960 -5.00202 -57.5144 -6.19745 -65.6601 -5.92055 188.527 -12.5235 153.356 15.5866 TIMING: 359960 CPU: 1144.33, 0.00312828/step Wall: 1144.33, 0.00312828/step, 0.12169 hours remaining, 238.937500 MB of memory in use. ENERGY: 359960 3959.5674 20740.3915 14609.2963 249.0510 -203192.2206 2948.8758 116.2867 0.0000 52038.6159 -108530.1359 299.0666 -160568.7518 -108162.9769 299.2008 244.9781 266.1952 761929.1952 2.2303 1.5547 PRESSURE: 360000 442.505 90.0988 -50.4011 66.2164 130.628 -55.6092 -118.593 -83.9437 122.082 GPRESSURE: 360000 544.968 114.227 -61.6879 193.463 132.298 -49.3422 -59.6668 -18.5885 117.464 PRESSAVG: 360000 33.2717 -38.9988 25.3305 -40.9385 -124.691 122.785 -50.8183 94.7084 -41.9981 GPRESSAVG: 360000 38.8445 -38.4197 25.3741 -34.448 -124.145 120.687 -44.8391 94.219 -45.2814 TIMING: 360000 CPU: 1144.46, 0.00317942/step Wall: 1144.46, 0.00317942/step, 0.123644 hours remaining, 238.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 3986.2453 20512.4534 14633.9507 258.8924 -203126.7178 3101.6277 115.2924 0.0000 51862.3343 -108655.9215 298.0535 -160518.2558 -108297.7591 298.8786 231.7379 264.9100 761983.8694 -44.4725 -43.5273 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 -264.088 -174.774 5.63977 -187.029 206.548 -113.478 -54.0357 -72.3943 -483.97 GPRESSURE: 360040 -242.435 -309.315 44.3125 -174.289 192.692 -84.8903 -103.138 -21.976 -423.533 PRESSAVG: 360040 0.639714 -41.1326 62.953 -59.6105 -4.80547 8.11984 -2.95089 5.4678 -16.1497 GPRESSAVG: 360040 -6.42831 -41.8421 70.6304 -67.1403 -4.63229 7.22737 -13.6765 12.0199 -10.0807 TIMING: 360040 CPU: 1144.67, 0.00517115/step Wall: 1144.67, 0.00517115/step, 0.201043 hours remaining, 238.937500 MB of memory in use. ENERGY: 360040 3974.1340 20503.0607 14568.6534 245.6335 -202748.5039 2848.6082 117.7085 0.0000 51787.4641 -108703.2416 297.6233 -160490.7057 -108339.1016 298.4515 -180.5033 -157.7587 763456.4418 -6.7718 -7.0471 PRESSURE: 360080 -142.784 -52.2253 239.746 -32.5967 -121.475 -110.133 163.159 -81.583 -24.7263 GPRESSURE: 360080 -179.4 -64.5796 183.563 6.01984 37.5857 -163.937 166.086 -96.6946 -63.6251 PRESSAVG: 360080 34.2603 -95.298 73.6801 -95.6767 -45.7573 -116.87 5.6117 -66.0911 14.1367 GPRESSAVG: 360080 47.6999 -98.6967 64.1563 -95.6966 -49.3646 -118.155 2.7011 -64.1017 4.83405 TIMING: 360080 CPU: 1144.79, 0.00312134/step Wall: 1144.79, 0.00312134/step, 0.121316 hours remaining, 238.937500 MB of memory in use. ENERGY: 360080 4010.8188 20386.9599 14602.8743 264.7900 -202938.4333 2873.1745 110.0755 0.0000 51888.3434 -108801.3970 298.2030 -160689.7404 -108433.9305 298.9207 -96.3283 -68.4797 763272.6203 0.8799 1.0564 PRESSURE: 360120 -169.678 -33.8814 241.995 -6.42782 -18.5227 -53.1571 212.466 -14.006 -163.416 GPRESSURE: 360120 -84.3018 -78.1429 272.41 -67.8638 -88.7286 -130.749 153.846 -20.2991 -125.002 PRESSAVG: 360120 75.8382 -59.2551 153.864 -35.3878 129.93 -223.362 108.402 -189.421 26.8233 GPRESSAVG: 360120 66.5823 -58.5711 155.336 -34.4023 132.144 -217.703 114.262 -194.366 31.7161 TIMING: 360120 CPU: 1144.92, 0.00313201/step Wall: 1144.92, 0.00313201/step, 0.121696 hours remaining, 238.937500 MB of memory in use. ENERGY: 360120 3957.3067 20537.7514 14603.9173 248.7514 -203077.3361 2847.8430 110.8942 0.0000 51871.1605 -108899.7116 298.1043 -160770.8721 -108535.6493 298.3653 -117.2055 -99.3442 763761.4989 77.5305 76.8143 PRESSURE: 360160 265.286 -212.628 -51.1072 -166.317 -148.781 30.1877 -93.7095 36.1856 -110.839 GPRESSURE: 360160 287.831 -77.0757 -124.144 -68.1358 -159.208 74.9187 -20.3892 87.7522 -38.5566 PRESSAVG: 360160 57.7305 -78.5058 119.832 -34.415 -43.9929 -37.5079 76.4235 -23.7215 45.3714 GPRESSAVG: 360160 65.8234 -68.7597 118.039 -35.8473 -48.6869 -49.8127 82.6002 -27.4022 44.633 TIMING: 360160 CPU: 1145.04, 0.00314811/step Wall: 1145.04, 0.00314811/step, 0.122287 hours remaining, 238.937500 MB of memory in use. ENERGY: 360160 3949.5775 20482.6186 14578.1782 248.4116 -203366.1894 2883.7130 116.3274 0.0000 52146.7193 -108960.6439 299.6879 -161107.3632 -108600.1624 298.5944 1.8885 30.0223 763338.1007 19.7030 20.5898 PRESSURE: 360200 153.713 -11.6063 398.108 -30.227 287.997 223.861 372.98 193 624.897 GPRESSURE: 360200 218.544 -50.3351 371.91 96.3661 267.101 239.656 334.688 85.9796 644.108 PRESSAVG: 360200 -41.0186 -52.7437 197.765 -38.7024 27.4923 89.5945 158.315 84.7477 -59.1264 GPRESSAVG: 360200 -48.9153 -59.2774 190.639 -29.5561 32.7684 101.043 148.672 87.3744 -56.6804 TIMING: 360200 CPU: 1145.17, 0.00309454/step Wall: 1145.17, 0.00309454/step, 0.120171 hours remaining, 238.937500 MB of memory in use. ENERGY: 360200 3907.7917 20480.0002 14676.3245 247.0541 -203359.4658 3002.3036 120.3974 0.0000 51956.8552 -108968.7390 298.5968 -160925.5942 -108604.6531 299.1210 355.5359 376.5843 763186.8692 -24.2176 -24.2758 PRESSURE: 360240 311.847 27.569 -100.733 -6.2638 28.4196 20.0916 -110.826 -31.844 -71.1818 GPRESSURE: 360240 293.514 59.2099 -87.7005 -104.837 105.774 -105.278 -74.1521 -110.779 -37.1438 PRESSAVG: 360240 30.9514 2.86022 8.32003 -28.4263 -50.6028 -20.5384 -6.78842 -65.1159 -32.3103 GPRESSAVG: 360240 35.2188 -4.91338 14.4845 -41.5054 -57.4242 -25.2302 5.47104 -61.5279 -29.0884 TIMING: 360240 CPU: 1145.29, 0.00312466/step Wall: 1145.29, 0.00312466/step, 0.121306 hours remaining, 238.937500 MB of memory in use. ENERGY: 360240 4012.8185 20384.4831 14619.6479 252.7318 -203297.9460 3121.7415 117.8956 0.0000 51775.6466 -109012.9810 297.5554 -160788.6275 -108655.3957 298.5038 89.6950 120.7147 763710.3793 -17.3206 -17.0979 PRESSURE: 360280 9.79148 194.565 292.916 138.198 184.298 219.045 257.666 134.911 212.584 GPRESSURE: 360280 60.0207 300.388 147.392 105.938 165.698 180.383 358.208 106.376 255.569 PRESSAVG: 360280 67.4462 88.1972 98.8038 41.2457 -58.8716 -18.8158 73.249 -78.1498 -86.604 GPRESSAVG: 360280 63.8242 106.926 89.7115 45.4813 -47.5679 -20.3353 72.9449 -83.2293 -93.5965 TIMING: 360280 CPU: 1145.42, 0.00311487/step Wall: 1145.42, 0.00311487/step, 0.120892 hours remaining, 238.937500 MB of memory in use. ENERGY: 360280 3978.5335 20575.3214 14609.9921 237.8516 -203257.8358 2926.6044 124.4661 0.0000 51847.5662 -108957.5005 297.9687 -160805.0667 -108603.9765 298.3942 135.5580 160.4293 765424.3744 -26.0098 -25.7800 LDB: ============= START OF LOAD BALANCING ============== 1158.61 LDB: ============== END OF LOAD BALANCING =============== 1158.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1158.61 PRESSURE: 360320 193.443 188.202 -17.3302 110.209 28.3899 31.3439 -36.3501 -93.9779 313.797 GPRESSURE: 360320 253.532 188.248 -57.8375 -52.0775 78.4406 4.44712 31.1612 -27.183 280.507 PRESSAVG: 360320 73.9558 186.907 14.2172 116.498 74.242 70.7725 -13.9292 -38.4287 22.9934 GPRESSAVG: 360320 76.9378 175.838 23.5017 104.468 70.8034 72.2672 -22.6493 -35.7185 24.0003 TIMING: 360320 CPU: 1145.54, 0.00316559/step Wall: 1145.54, 0.00316559/step, 0.122825 hours remaining, 238.746094 MB of memory in use. ENERGY: 360320 3937.3562 20335.3810 14686.7046 251.3273 -203485.1837 3247.3864 118.0151 0.0000 51944.5798 -108964.4332 298.5262 -160909.0130 -108589.2020 298.9804 178.5434 204.1596 765575.1881 57.0638 57.2472 PRESSURE: 360360 -351.338 85.4592 162.294 33.421 -42.3707 117.569 173.774 59.3932 -325.177 GPRESSURE: 360360 -421.101 168.933 104.75 35.1682 -46.789 130.652 103.019 5.08625 -183.442 PRESSAVG: 360360 -41.1746 42.3281 59.4491 -24.8157 -5.96096 82.0136 44.1948 -13.0293 54.331 GPRESSAVG: 360360 -50.7165 45.6952 57.2989 -11.2793 -2.59486 71.5495 51.7876 -5.377 61.2381 TIMING: 360360 CPU: 1145.67, 0.0031291/step Wall: 1145.67, 0.0031291/step, 0.121374 hours remaining, 238.949219 MB of memory in use. ENERGY: 360360 3947.9882 20556.9921 14615.3626 252.2786 -203113.2878 2744.8996 112.0561 0.0000 51899.1660 -108984.5445 298.2652 -160883.7105 -108619.3204 298.3376 -239.6287 -217.1109 765880.4738 2.3985 2.6422 LDB: ============= START OF LOAD BALANCING ============== 1158.93 LDB: Largest compute 6984 load 0.029517 is 15.1% of average load 0.196098 LDB: Average compute 0.004378 is 2.2% of average load 0.196098 LDB: TIME 1158.93 LOAD: AVG 0.196098 MAX 0.213895 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.949 MB LDB: TIME 1158.93 LOAD: AVG 0.196098 MAX 0.213895 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.027 MB LDB: TIME 1158.93 LOAD: AVG 0.196098 MAX 0.213895 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.027 MB LDB: ============== END OF LOAD BALANCING =============== 1158.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1158.94 PRESSURE: 360400 -90.3679 -27.9042 -287.362 -37.9343 61.6229 -229.218 -241.082 -238.343 -200.95 GPRESSURE: 360400 -126.89 -15.798 -213.675 -175.415 49.8706 -217.017 -165.715 -224.334 -73.6192 PRESSAVG: 360400 -66.7735 51.5849 -101.577 11.4315 68.842 6.09939 -67.3489 -19.7608 -41.3819 GPRESSAVG: 360400 -58.6395 36.0984 -96.2196 20.4429 64.8945 11.1147 -76.1984 -26.2228 -46.5883 TIMING: 360400 CPU: 1145.8, 0.00338625/step Wall: 1145.8, 0.00338624/step, 0.131311 hours remaining, 239.808594 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: 360400 4005.5606 20298.6527 14593.5096 257.5744 -203149.8216 2912.0568 117.0933 0.0000 51993.7950 -108971.5791 298.8091 -160965.3741 -108608.1505 298.4092 -76.5649 -50.2130 765440.1027 -13.1044 -13.4444 PRESSURE: 360440 -2.57634 -196.968 -164.057 -182.512 -115.773 130.958 -161.624 184.204 -210.946 GPRESSURE: 360440 61.4214 -140.259 -84.0464 -121.387 -99.629 90.0287 -256.556 117.318 -202.934 PRESSAVG: 360440 17.2591 -61.9665 -135.021 -51.2036 72.9116 -5.99775 -95.6529 11.8041 56.3537 GPRESSAVG: 360440 13.992 -48.6367 -137.66 -61.2659 73.4716 -3.35264 -94.3468 9.82018 60.5092 TIMING: 360440 CPU: 1145.93, 0.00310629/step Wall: 1145.93, 0.00310629/step, 0.120421 hours remaining, 240.011719 MB of memory in use. ENERGY: 360440 3962.9670 20286.0663 14555.3725 266.3268 -203177.9013 2882.2264 111.9800 0.0000 52154.6446 -108958.3177 299.7335 -161112.9623 -108580.5993 298.5005 -109.7653 -80.3804 764879.4474 48.8415 49.3243 PRESSURE: 360480 -48.3393 -1.60853 -39.7673 20.2711 -292.221 -273.689 -94.4112 -156.567 -518.179 GPRESSURE: 360480 -46.3025 -59.8771 -34.4241 -41.6664 -236.804 -252.895 -102.086 -178.359 -520.45 PRESSAVG: 360480 -37.2247 -73.7709 -87.7487 -52.3209 17.3435 -60.0762 -134.379 31.5016 41.9045 GPRESSAVG: 360480 -30.915 -73.0776 -88.9168 -48.1061 11.4162 -63.9931 -123.63 38.0938 40.3949 TIMING: 360480 CPU: 1146.05, 0.00310519/step Wall: 1146.05, 0.00310519/step, 0.120343 hours remaining, 240.070312 MB of memory in use. ENERGY: 360480 4029.8819 20263.2390 14565.5343 259.9761 -202656.2860 2694.8697 112.3037 0.0000 51732.7654 -108997.7160 297.3089 -160730.4814 -108624.3528 298.1742 -286.2463 -267.8522 766019.3214 7.3411 6.9654 PRESSURE: 360520 -381.203 -12.6693 -321.782 -25.7514 76.1037 -66.7797 -334.873 -29.0356 -316.721 GPRESSURE: 360520 -363.229 -77.6209 -358.976 -45.3035 100.799 -65.5973 -329.809 -168.668 -265.275 PRESSAVG: 360520 -79.8639 -57.1166 -24.6848 -50.6752 -4.79593 -69.0894 -54.3129 10.0793 -4.60411 GPRESSAVG: 360520 -82.29 -60.1624 -16.7664 -58.4331 -1.20281 -65.2702 -64.6638 4.24794 -6.09512 TIMING: 360520 CPU: 1146.18, 0.0031514/step Wall: 1146.18, 0.0031514/step, 0.122099 hours remaining, 240.070312 MB of memory in use. ENERGY: 360520 3991.7580 20544.7899 14606.7828 235.1866 -203179.0933 2856.9963 111.6639 0.0000 51731.6453 -109100.2707 297.3025 -160831.9160 -108755.8769 297.5306 -207.2737 -175.9015 765820.5381 -29.7547 -29.8627 PRESSURE: 360560 258.02 -125.037 302.738 -141.664 -21.9957 45.1153 300.906 -16.3465 31.9979 GPRESSURE: 360560 267.838 -189.086 358.215 -83.5232 63.2085 192.304 387.864 -99.5142 2.37961 PRESSAVG: 360560 -64.8116 36.142 27.9033 15.4464 33.1166 -3.63163 14.3197 -17.4835 24.1997 GPRESSAVG: 360560 -61.2552 34.8537 22.645 15.025 32.0935 -5.32641 14.4968 -21.6489 21.3609 TIMING: 360560 CPU: 1146.3, 0.00312584/step Wall: 1146.3, 0.00312584/step, 0.121074 hours remaining, 240.070312 MB of memory in use. ENERGY: 360560 3957.4220 20303.8460 14639.1465 223.7313 -203205.0158 2903.8500 120.5136 0.0000 51997.0429 -109059.4635 298.8277 -161056.5064 -108692.3608 297.9830 89.3409 111.1421 767020.1483 -2.4984 -2.6003 PRESSURE: 360600 -213.168 -37.7256 122.247 -97.0231 -317.645 95.4476 119.495 26.4001 -416.002 GPRESSURE: 360600 -243.911 -95.2256 52.4205 -16.661 -306.21 48.6682 126.745 -25.0964 -291.283 PRESSAVG: 360600 -6.96423 -48.3567 91.0461 -82.2402 -12.1068 74.2271 95.8764 -5.9008 51.9807 GPRESSAVG: 360600 -12.9714 -51.9025 91.3792 -74.3653 -12.9752 77.8043 99.2976 -5.99942 58.5209 TIMING: 360600 CPU: 1146.43, 0.00311654/step Wall: 1146.43, 0.00311654/step, 0.120679 hours remaining, 240.070312 MB of memory in use. ENERGY: 360600 4055.3443 20452.3816 14614.6621 232.7750 -202914.9359 2543.5076 130.6219 0.0000 51890.0064 -108995.6370 298.2126 -160885.6434 -108636.9574 297.9538 -315.6050 -280.4682 767813.3987 10.9699 10.8581 PRESSURE: 360640 -110.537 -82.245 -24.5594 -172.97 -30.6871 89.6631 -43.2094 83.8356 -383.798 GPRESSURE: 360640 -76.3728 -44.6226 -88.6797 -201.048 -52.3361 61.1926 -77.5177 164.046 -330.859 PRESSAVG: 360640 84.3128 28.4804 -46.5634 -49.6329 17.9267 25.9902 -56.4374 -1.96172 -15.6998 GPRESSAVG: 360640 85.1371 23.5889 -53.072 -42.9244 20.5548 15.3075 -55.9458 4.679 -18.1309 TIMING: 360640 CPU: 1146.55, 0.00313002/step Wall: 1146.55, 0.00313002/step, 0.121167 hours remaining, 240.070312 MB of memory in use. ENERGY: 360640 3959.1923 20540.9268 14605.4798 238.7129 -203056.8961 2875.7499 124.5757 0.0000 51860.0303 -108852.2283 298.0403 -160712.2586 -108494.0922 298.1206 -175.0072 -153.1894 766835.1773 28.8465 29.1870 PRESSURE: 360680 -114.711 -40.5327 -126.653 -112.525 217.119 -145.339 -152.422 -156.196 487.092 GPRESSURE: 360680 -61.8667 -86.8506 -187.708 -298.559 320.208 -133.185 -0.853982 -194.751 428.835 PRESSAVG: 360680 -10.5241 -44.6117 -6.70078 -134.83 29.3511 -12.6271 -33.3545 -16.2327 -21.6556 GPRESSAVG: 360680 -6.04898 -40.919 -3.99151 -141.967 26.6316 -5.31213 -33.3655 -20.8515 -24.6426 TIMING: 360680 CPU: 1146.68, 0.00311288/step Wall: 1146.68, 0.00311288/step, 0.120468 hours remaining, 240.070312 MB of memory in use. ENERGY: 360680 4022.6190 20440.6338 14648.7035 252.1975 -203243.5244 3098.6023 106.0905 0.0000 51817.0276 -108857.6501 297.7932 -160674.6777 -108498.4652 298.0958 196.4996 229.0587 766368.3450 -0.9429 -1.3533 PRESSURE: 360720 36.0686 131.622 127.564 103.209 -51.7852 -62.4939 123.499 -117.987 148.954 GPRESSURE: 360720 41.418 111.492 105.568 213.752 -6.82538 -83.9217 213.738 -102.312 175.465 PRESSAVG: 360720 -83.4964 72.1933 37.781 17.049 114.603 107.612 28.8142 79.9855 55.2428 GPRESSAVG: 360720 -83.856 80.3259 40.8789 16.9177 114.567 106.053 23.7738 83.1048 55.3361 TIMING: 360720 CPU: 1146.8, 0.00311544/step Wall: 1146.8, 0.00311543/step, 0.120533 hours remaining, 240.070312 MB of memory in use. ENERGY: 360720 3911.0253 20478.4286 14628.2728 249.7439 -203057.0017 2977.4106 111.4451 0.0000 52050.9846 -108649.6909 299.1377 -160700.6755 -108282.8007 298.4691 44.4126 70.0193 766677.9679 28.7832 28.6825 PRESSURE: 360760 37.6306 137.76 101.382 175.269 277.15 -94.3815 115.478 -170.617 -6.61106 GPRESSURE: 360760 109.401 100.13 101.171 1.27248 191.786 -139.82 38.0629 -45.6703 87.9333 PRESSAVG: 360760 -1.26164 24.6039 25.0786 35.9568 24.6697 93.737 25.76 13.0033 3.07998 GPRESSAVG: 360760 -1.08705 28.4175 24.1093 29.0481 23.0492 90.5686 34.8153 16.7955 2.41495 TIMING: 360760 CPU: 1146.93, 0.0031094/step Wall: 1146.93, 0.0031094/step, 0.120265 hours remaining, 240.070312 MB of memory in use. ENERGY: 360760 3925.5987 20406.1041 14613.7469 256.3773 -203176.5326 3113.8902 114.4082 0.0000 52064.9343 -108681.4728 299.2179 -160746.4071 -108320.6996 299.1570 102.7232 129.7068 766969.3976 8.8294 8.1257 PRESSURE: 360800 83.34 -190.342 -36.3967 -166.007 350.604 41.006 -36.7998 -43.9541 -104.496 GPRESSURE: 360800 110.149 -147.577 23.8331 -155.69 367.724 13.9063 -82.4879 -26.7612 -56.0104 PRESSAVG: 360800 -0.647915 -78.3066 6.07055 -41.8817 78.8235 26.609 15.0043 -48.4657 1.72152 GPRESSAVG: 360800 -4.83151 -77.6879 8.71672 -46.6538 85.4577 37.586 11.8876 -52.306 0.622277 TIMING: 360800 CPU: 1147.05, 0.0031694/step Wall: 1147.05, 0.0031694/step, 0.12255 hours remaining, 240.070312 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: 360800 4082.8399 20315.7212 14649.1056 261.9293 -203531.2281 3442.8971 119.2174 0.0000 51960.0808 -108699.4367 298.6153 -160659.5176 -108335.1225 299.1573 109.8162 140.6207 766655.2572 26.6324 27.0828 PRESSURE: 360840 -28.5281 -117.524 231.434 -103.715 92.7593 82.8799 191.438 -46.9505 179.01 GPRESSURE: 360840 -75.2214 -122.029 260.258 -78.1275 129.354 106.826 69.2901 -18.0294 251.584 PRESSAVG: 360840 -34.144 -64.0213 58.5545 -50.9921 4.21274 96.4477 44.224 -16.687 -52.7079 GPRESSAVG: 360840 -36.8362 -64.2877 51.0082 -40.7646 3.88205 91.9759 38.7424 -20.6643 -50.5922 TIMING: 360840 CPU: 1147.18, 0.00312085/step Wall: 1147.18, 0.00312085/step, 0.120638 hours remaining, 240.070312 MB of memory in use. ENERGY: 360840 3894.8399 20320.5170 14616.5395 262.5159 -203212.7742 3072.8102 126.8921 0.0000 52307.4829 -108611.1767 300.6118 -160918.6596 -108249.3089 298.8551 81.0804 101.9057 768538.5775 -27.5464 -27.8488 PRESSURE: 360880 195.452 -5.76257 281.73 3.68571 75.4194 21.5746 167.959 -36.7756 43.2018 GPRESSURE: 360880 224.122 38.7987 268.784 97.7652 65.5915 -41.0911 132.028 15.1179 122.319 PRESSAVG: 360880 -47.9737 -42.8297 29.8626 -26.5611 112.576 11.5069 -50.8297 -92.7488 -10.6933 GPRESSAVG: 360880 -47.9219 -58.8756 26.9564 -24.0206 108.148 10.2291 -46.6931 -79.3315 -6.23549 TIMING: 360880 CPU: 1147.31, 0.00316181/step Wall: 1147.31, 0.00316181/step, 0.122186 hours remaining, 240.070312 MB of memory in use. ENERGY: 360880 3913.7555 20505.7021 14664.1820 254.4400 -203057.6786 3082.5152 121.2400 0.0000 51761.5504 -108754.2935 297.4743 -160515.8439 -108393.9001 298.6119 104.6912 137.3442 767637.4268 17.9698 17.9969 PRESSURE: 360920 38.9812 -92.9764 172.102 -107.043 260.702 -203.818 46.3693 -144.107 74.0288 GPRESSURE: 360920 113.918 -158.993 138.675 -146.065 260.16 -216.539 175.873 -150.508 87.11 PRESSAVG: 360920 71.2737 -6.49104 243.183 -2.45953 16.1992 68.038 120.179 69.3063 70.1086 GPRESSAVG: 360920 83.1206 5.99564 248.672 -6.39512 12.5109 61.1611 125.452 57.3265 62.6143 TIMING: 360920 CPU: 1147.43, 0.00314748/step Wall: 1147.43, 0.00314748/step, 0.121598 hours remaining, 240.070312 MB of memory in use. ENERGY: 360920 3929.4402 20504.3194 14596.2925 252.5511 -203153.7187 3179.9940 109.5140 0.0000 51738.8262 -108842.7815 297.3437 -160581.6077 -108480.6375 298.0856 124.5705 153.7292 767193.0152 52.5271 52.7486 PRESSURE: 360960 -455.135 127.446 250.062 77.8885 -200.579 -271.499 189.148 -120.484 -300.318 GPRESSURE: 360960 -396.546 64.4933 195.712 -11.0499 -141.467 -290.672 211.467 -163.541 -337.771 PRESSAVG: 360960 -15.4334 -22.1444 61.9862 -50.9502 -54.757 -176.607 -38.0351 -68.4957 28.6519 GPRESSAVG: 360960 -23.8502 -24.1142 60.9152 -57.7812 -43.3774 -164.695 -40.9517 -61.7561 25.018 TIMING: 360960 CPU: 1147.56, 0.00313343/step Wall: 1147.56, 0.00313343/step, 0.12102 hours remaining, 240.070312 MB of memory in use. ENERGY: 360960 3976.0995 20500.2168 14567.1117 236.9519 -203085.9861 2999.4110 109.2585 0.0000 51884.2303 -108812.7063 298.1794 -160696.9367 -108438.7297 298.2434 -318.6771 -291.9281 768754.3637 -13.8462 -14.0699 PRESSURE: 361000 -174.679 -71.9476 24.8091 -113.983 -102.662 46.4023 24.9425 200.542 256.668 GPRESSURE: 361000 -151.981 -68.9474 -72.951 -18.2416 -8.38609 67.9907 -55.1263 230.5 212.795 PRESSAVG: 361000 -4.23315 -27.1272 -57.0915 -72.9127 4.70922 -127.676 -90.9021 39.1787 -3.39766 GPRESSAVG: 361000 1.54238 -27.8003 -60.421 -60.849 -4.75819 -130.148 -88.1213 28.375 1.68129 TIMING: 361000 CPU: 1147.68, 0.00320644/step Wall: 1147.68, 0.00320644/step, 0.123804 hours remaining, 240.070312 MB of memory in use. ENERGY: 361000 3974.9697 20459.1267 14541.3697 248.5833 -203079.8317 3035.6260 116.6378 0.0000 51902.5353 -108800.9832 298.2846 -160703.5185 -108447.4570 298.6229 -6.8912 17.4760 766759.1316 -0.9739 -0.5115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 361000 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: 361040 12.6412 0.281693 49.1067 -4.32432 -30.4834 117.57 47.7086 195.706 389.944 GPRESSURE: 361040 71.5165 14.4538 190.588 -86.6871 -41.841 84.3076 75.5581 61.6228 428.624 PRESSAVG: 361040 86.3563 70.5171 -93.5418 31.2379 -95.0044 -62.7298 -75.9575 63.0802 -29.953 GPRESSAVG: 361040 76.7474 72.1214 -82.0523 26.0274 -90.2376 -65.6817 -76.676 70.2714 -25.4643 TIMING: 361040 CPU: 1147.88, 0.00491056/step Wall: 1147.88, 0.00491056/step, 0.189548 hours remaining, 240.070312 MB of memory in use. ENERGY: 361040 3982.4413 20462.9405 14564.9168 244.1377 -203509.3893 3293.2064 117.8924 0.0000 52033.3610 -108810.4933 299.0364 -160843.8543 -108452.6372 298.3021 124.0340 152.7666 765073.1824 -12.8670 -12.9848 PRESSURE: 361080 -21.6405 49.7974 161.108 81.834 -164.407 -69.9273 146.611 -75.8303 -116.299 GPRESSURE: 361080 0.0123991 58.7145 130.075 101.818 -72.6246 -39.3953 198.066 -108.707 -139.208 PRESSAVG: 361080 -21.7862 -12.697 107.842 14.7301 46.4862 -93.0463 88.1995 -55.2434 -21.6686 GPRESSAVG: 361080 -10.383 -13.522 108.298 14.9147 40.4659 -93.0469 81.5233 -55.144 -25.4834 TIMING: 361080 CPU: 1148.01, 0.00315281/step Wall: 1148.01, 0.00315281/step, 0.121664 hours remaining, 240.070312 MB of memory in use. ENERGY: 361080 4001.4587 20321.2376 14566.6250 254.9444 -203649.3243 3319.1386 112.8335 0.0000 52119.1107 -108953.9759 299.5292 -161073.0866 -108594.5964 299.1307 -100.7823 -70.6068 765939.4794 1.0105 1.5332 PRESSURE: 361120 -149.069 218.111 -40.1769 236.774 13.9132 -32.8186 54.2939 -57.8326 -311.379 GPRESSURE: 361120 -65.7729 192.983 -5.65687 252.327 63.965 10.1253 137.919 -40.695 -351.841 PRESSAVG: 361120 86.3647 69.6452 -48.2989 85.9336 83.7215 2.8828 -3.17848 -15.3617 55.0631 GPRESSAVG: 361120 75.7152 65.1767 -57.9852 94.47 86.9442 6.19406 7.64515 -19.7538 62.5511 TIMING: 361120 CPU: 1148.13, 0.00311916/step Wall: 1148.13, 0.00311916/step, 0.12033 hours remaining, 240.070312 MB of memory in use. ENERGY: 361120 3983.5013 20518.4767 14523.8650 249.9948 -203513.6547 3351.0445 112.7924 0.0000 51895.9819 -108877.9981 298.2469 -160773.9800 -108523.3801 298.9240 -148.8450 -117.8830 764390.3412 75.0498 75.0702 PRESSURE: 361160 -99.0493 -66.4806 -91.628 -65.1613 33.2355 -46.0611 -13.1571 -69.5365 149.698 GPRESSURE: 361160 -71.71 -5.45201 -0.491708 -56.2114 141.482 -8.3868 80.9996 -2.94196 118.939 PRESSAVG: 361160 56.7046 25.5766 -128.404 39.9141 -23.8812 -0.52212 -34.3651 -37.1069 -20.531 GPRESSAVG: 361160 67.6359 35.7508 -122.065 33.643 -25.7658 7.74237 -44.9629 -34.5714 -29.2591 TIMING: 361160 CPU: 1148.26, 0.00311812/step Wall: 1148.26, 0.00311812/step, 0.120256 hours remaining, 240.070312 MB of memory in use. ENERGY: 361160 4002.4567 20328.4156 14640.5364 252.6649 -203341.7840 2928.2930 126.1669 0.0000 52068.1270 -108995.1233 299.2362 -161063.2503 -108636.6007 298.4685 27.9615 62.9036 765005.2890 4.0975 4.2037 PRESSURE: 361200 -173.833 -49.8486 38.3328 -67.2673 -31.0435 -14.8392 120.563 -63.4263 -38.4429 GPRESSURE: 361200 -218.832 -84.192 98.0931 -72.5515 56.1257 -25.7546 -1.13976 -48.496 13.2856 PRESSAVG: 361200 -126.585 -31.7699 -58.8365 -43.3941 92.0113 -37.9504 27.3245 -64.6422 -45.8657 GPRESSAVG: 361200 -134.92 -36.7043 -53.4704 -42.7427 96.1551 -47.742 32.5637 -63.0035 -40.6199 TIMING: 361200 CPU: 1148.38, 0.003132/step Wall: 1148.38, 0.003132/step, 0.120756 hours remaining, 240.070312 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: 361200 3958.1744 20505.2393 14642.1028 244.8831 -203180.3933 2919.8638 122.3581 0.0000 51766.4285 -109021.3433 297.5024 -160787.7718 -108661.9788 298.4038 -81.1066 -49.8068 765713.3873 -26.8130 -26.4617 PRESSURE: 361240 -20.7098 64.8658 -82.0875 53.9402 -89.4196 74.035 -83.3498 2.80228 184.235 GPRESSURE: 361240 15.8545 139.709 -53.2373 62.1476 -2.21657 133.446 -118.333 -44.6768 138.162 PRESSAVG: 361240 9.06265 87.2634 -95.6349 78.0145 25.3688 -34.7001 -53.4901 -103.925 -16.7681 GPRESSAVG: 361240 12.7609 85.7886 -101.757 70.6002 27.9345 -38.4015 -57.4618 -104.513 -23.9019 TIMING: 361240 CPU: 1148.51, 0.00311502/step Wall: 1148.51, 0.00311502/step, 0.120067 hours remaining, 240.070312 MB of memory in use. ENERGY: 361240 3967.0481 20296.1325 14707.8131 249.1876 -203533.6130 3031.9951 113.2321 0.0000 52079.8611 -109088.3434 299.3037 -161168.2045 -108717.1395 298.5515 24.7017 50.6000 764652.0469 5.8878 5.5978 PRESSURE: 361280 131.686 121.926 -94.5329 132.365 21.1456 63.5843 -130.851 42.7439 25.7454 GPRESSURE: 361280 157.91 112.328 -133.077 153.799 26.7427 148.032 -65.4566 -11.422 72.6496 PRESSAVG: 361280 80.6754 -30.2876 -41.9448 -36.1735 -83.172 22.5473 -68.7699 -24.4601 -4.46069 GPRESSAVG: 361280 78.2087 -26.713 -36.5072 -30.1757 -85.2342 26.8715 -68.517 -34.3485 -0.0245525 TIMING: 361280 CPU: 1148.63, 0.00312855/step Wall: 1148.63, 0.00312855/step, 0.120553 hours remaining, 240.070312 MB of memory in use. ENERGY: 361280 3895.7127 20415.2813 14616.2464 226.3579 -203121.5210 3021.5462 117.4872 0.0000 51736.9312 -109091.9581 297.3329 -160828.8893 -108725.5640 297.6567 59.5258 85.7676 764657.1172 -2.3191 -2.3500 PRESSURE: 361320 -28.0313 -55.8681 146.87 -17.2322 178.039 -17.0395 48.7142 21.7583 153.527 GPRESSURE: 361320 -35.0711 -112.024 175.896 -75.7604 263.358 -29.6104 80.9653 174.84 133.408 PRESSAVG: 361320 -25.7569 12.5039 80.5989 48.6696 -42.2688 99.0823 22.7622 107.184 45.2369 GPRESSAVG: 361320 -24.4506 5.69784 74.0334 51.4746 -42.8224 98.1511 31.5164 118.167 44.3909 TIMING: 361320 CPU: 1148.76, 0.00310928/step Wall: 1148.76, 0.00310928/step, 0.119776 hours remaining, 240.070312 MB of memory in use. ENERGY: 361320 3918.4000 20609.2754 14676.1874 250.3922 -203524.0417 3070.9639 113.3446 0.0000 51947.2128 -108938.2654 298.5413 -160885.4782 -108578.0185 297.4478 101.1781 120.5649 765349.1061 -7.5963 -7.6274 PRESSURE: 361360 47.5145 -254.184 41.3763 -272.548 -290.306 -79.4786 -5.86547 -49.4441 88.0362 GPRESSURE: 361360 36.8433 -301.152 37.1925 -154.091 -170.252 -128.595 -17.7494 -119.591 59.8028 PRESSAVG: 361360 -18.4927 -64.2089 189.864 -49.0117 66.3855 -3.74499 107.525 50.8541 -0.065513 GPRESSAVG: 361360 -17.2445 -61.9955 187.205 -47.5709 66.5854 -4.76976 106.211 47.348 -2.47147 TIMING: 361360 CPU: 1148.88, 0.00313293/step Wall: 1148.88, 0.00313293/step, 0.120653 hours remaining, 240.070312 MB of memory in use. ENERGY: 361360 3931.9714 20511.8546 14569.6373 250.8077 -203283.7058 3006.6859 114.0871 0.0000 52000.9810 -108897.6808 298.8504 -160898.6619 -108528.6036 297.6773 -51.5851 -24.5354 765889.2012 15.9424 15.6231 PRESSURE: 361400 -31.4078 -0.594431 28.8881 -87.514 295.622 124.133 81.4592 121.609 334.611 GPRESSURE: 361400 6.88651 80.464 -67.071 -103.139 393.382 125.89 35.3048 57.3865 262.38 PRESSAVG: 361400 -64.7734 38.325 -4.62379 -19.7494 101.177 33.0891 8.06544 35.7998 108.796 GPRESSAVG: 361400 -57.091 31.4447 -4.7638 -19.1587 99.2652 33.7125 0.673929 32.4455 104.138 TIMING: 361400 CPU: 1149.01, 0.00312681/step Wall: 1149.01, 0.0031268/step, 0.120382 hours remaining, 240.070312 MB of memory in use. ENERGY: 361400 3952.3096 20378.8147 14610.7411 256.4675 -203536.6216 3376.0925 105.5788 0.0000 51869.0053 -108987.6121 298.0919 -160856.6174 -108625.5247 297.9478 199.6084 220.8827 764087.9629 48.3997 48.7707 PRESSURE: 361440 37.3507 179.02 89.1479 41.271 108.88 174.751 125.709 95.6468 -375.826 GPRESSURE: 361440 114.611 199.719 107.198 -57.8577 77.2714 250.097 114.645 181.527 -300.28 PRESSAVG: 361440 -33.6839 27.9545 66.3717 -85.7624 43.1661 170.177 103.759 132.701 -121.46 GPRESSAVG: 361440 -39.6802 33.6808 66.703 -91.6409 38.822 180.529 100.925 137.488 -111.204 TIMING: 361440 CPU: 1149.13, 0.00310479/step Wall: 1149.13, 0.0031048/step, 0.1195 hours remaining, 240.070312 MB of memory in use. ENERGY: 361440 3958.3663 20361.3080 14633.6001 241.0334 -203076.8133 2909.3240 108.1461 0.0000 51818.8227 -109046.2126 297.8035 -160865.0353 -108685.5248 297.5764 -76.5319 -36.1324 765205.8332 -37.3260 -37.3542 PRESSURE: 361480 -363.851 253.309 -371.518 137.619 287.506 83.4722 -374.309 -22.7639 -0.442383 GPRESSURE: 361480 -259.7 220.473 -224.397 151.986 230.741 118.655 -325.04 15.6142 7.30756 PRESSAVG: 361480 -75.9201 95.6191 -121.031 -45.9981 112.624 141.574 -96.5297 48.1361 9.23778 GPRESSAVG: 361480 -76.6755 90.6207 -111.955 -40.9573 117.212 129.495 -97.7976 50.9705 5.41064 TIMING: 361480 CPU: 1149.26, 0.00310912/step Wall: 1149.26, 0.00310911/step, 0.119632 hours remaining, 240.070312 MB of memory in use. ENERGY: 361480 3992.4612 20411.3579 14561.8641 237.0547 -203301.6309 3029.8445 117.2318 0.0000 51941.6562 -109010.1604 298.5094 -160951.8166 -108642.8516 298.1193 -25.5956 -7.2172 765333.9363 15.3140 15.3157 PRESSURE: 361520 -83.1834 28.1923 -17.6148 28.3414 -143.513 127.974 -70.1444 -16.962 51.7427 GPRESSURE: 361520 -55.7392 -20.235 11.2902 67.0307 -116.895 77.4471 -154.264 -95.4628 98.9207 PRESSAVG: 361520 -99.7203 5.13779 22.2837 -49.9636 58.0752 25.2428 8.69814 -99.6206 18.0193 GPRESSAVG: 361520 -98.7161 8.26907 19.0178 -53.9276 56.8788 24.4674 5.62495 -99.3965 17.4248 TIMING: 361520 CPU: 1149.38, 0.00309157/step Wall: 1149.38, 0.00309157/step, 0.118922 hours remaining, 240.070312 MB of memory in use. ENERGY: 361520 3958.2647 20356.5821 14618.2258 233.2665 -202934.3124 2872.6855 121.5878 0.0000 51765.3771 -109008.3228 297.4963 -160773.6999 -108636.7234 297.4801 -58.3178 -24.5711 765580.0065 -7.8753 -8.1375 PRESSURE: 361560 -11.7859 -223.417 274.775 -125.608 -202 -112.211 147.597 -227.381 -339.717 GPRESSURE: 361560 10.4148 -149.324 319.155 -86.4375 -198.604 -146.018 107.27 -285.988 -295.146 PRESSAVG: 361560 -58.7343 -159.612 123.677 -110.183 39.0144 30.57 26.1554 -124.806 -24.5359 GPRESSAVG: 361560 -60.2596 -156.613 121.767 -104.144 39.737 25.7931 32.7031 -123.054 -22.6633 TIMING: 361560 CPU: 1149.5, 0.00312048/step Wall: 1149.5, 0.00312049/step, 0.12 hours remaining, 240.070312 MB of memory in use. ENERGY: 361560 3938.5415 20340.9323 14587.1235 249.1864 -203064.3213 2831.8346 111.2465 0.0000 51931.4770 -109073.9795 298.4509 -161005.4565 -108714.0422 297.6425 -184.5011 -161.1118 764674.8432 -14.7520 -14.3953 PRESSURE: 361600 -6.85599 -328.46 23.7498 -186.967 -119.427 115.752 -162.213 89.1807 -78.4446 GPRESSURE: 361600 39.3847 -324.592 196.958 -158.089 -112.752 206.736 -77.0122 47.667 -38.4941 PRESSAVG: 361600 68.693 -261.447 152.079 -132.452 -77.5308 14.4186 -13.0725 -51.7191 -10.6258 GPRESSAVG: 361600 71.9831 -263.203 149.073 -136.843 -80.8506 20.3333 -10.8366 -52.1329 -12.4031 TIMING: 361600 CPU: 1149.63, 0.00311682/step Wall: 1149.63, 0.00311682/step, 0.119824 hours remaining, 240.070312 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: 361600 3972.3826 20406.9094 14567.7168 244.0156 -203338.6557 3094.3800 124.3410 0.0000 52015.5069 -108913.4032 298.9338 -160928.9101 -108549.5912 298.2704 -68.2425 -37.2872 765343.5847 -6.4879 -7.0902 PRESSURE: 361640 -19.1763 -260.29 307.588 -129.169 131.348 -328.583 130.245 -340.269 -55.0999 GPRESSURE: 361640 18.8009 -329.071 181.218 -87.4892 166.853 -315.421 62.5001 -194.611 -49.298 PRESSAVG: 361640 -43.4926 -82.7314 35.5485 54.5925 -1.18679 -3.45488 -149.429 -6.21738 -6.64788 GPRESSAVG: 361640 -48.9913 -85.8268 46.4678 53.8455 4.93151 -2.74788 -164.976 -8.87351 -5.68996 TIMING: 361640 CPU: 1149.75, 0.0031205/step Wall: 1149.75, 0.0031205/step, 0.119931 hours remaining, 240.070312 MB of memory in use. ENERGY: 361640 3925.6302 20335.1456 14624.5663 225.1665 -203138.1293 3098.4168 126.6849 0.0000 51908.1124 -108894.4067 298.3166 -160802.5191 -108525.8304 298.3578 19.0239 45.4518 764996.9997 -17.1091 -16.5832 PRESSURE: 361680 -61.5796 279.089 418.884 360.955 -321.27 466.857 331.244 410.666 309.358 GPRESSURE: 361680 -46.6742 277.423 391.452 275.708 -341.904 454.6 267.033 219.467 399.71 PRESSAVG: 361680 -10.7492 -17.9124 183.559 86.8161 -69.1143 -8.09869 44.4408 -44.8739 36.3918 GPRESSAVG: 361680 -4.98223 -20.6411 177.957 87.3284 -75.3027 -0.241672 59.7608 -50.5755 35.2676 TIMING: 361680 CPU: 1149.88, 0.00312352/step Wall: 1149.88, 0.00312352/step, 0.120013 hours remaining, 240.070312 MB of memory in use. ENERGY: 361680 3978.5621 20464.0853 14622.9258 254.7016 -203214.4779 2850.0449 123.3389 0.0000 52058.4417 -108862.3776 299.1806 -160920.8194 -108506.3048 298.0976 -24.4973 3.7104 764428.2098 -14.4906 -15.0058 PRESSURE: 361720 252.635 -114.321 -107.41 -99.4882 241.8 -7.01737 -91.6849 -65.8568 -156.829 GPRESSURE: 361720 221.195 -51.6693 -109.414 24.2968 340.387 24.3668 -13.918 -13.2149 -156.417 PRESSAVG: 361720 -26.7771 2.96398 102.736 49.7172 94.1258 115.043 66.2448 60.3424 -59.5978 GPRESSAVG: 361720 -31.5877 14.6895 93.0647 53.4214 97.0552 111.274 65.3694 68.212 -57.0543 TIMING: 361720 CPU: 1150, 0.00308372/step Wall: 1150, 0.00308372/step, 0.118449 hours remaining, 240.070312 MB of memory in use. ENERGY: 361720 3928.0183 20379.9538 14592.9163 246.8387 -203279.4287 3147.3315 100.5944 0.0000 51954.0936 -108929.6821 298.5809 -160883.7757 -108566.3289 298.7461 112.5354 135.0550 764229.3518 2.5836 2.8044 PRESSURE: 361760 -90.0494 -3.10793 78.1987 -30.6775 3.39043 109.681 143.646 55.3775 220.108 GPRESSURE: 361760 -9.01591 -42.4368 30.2382 -79.0538 -45.2355 154.041 -9.05024 45.2095 271.704 PRESSAVG: 361760 35.6912 5.05999 -110.294 -2.22424 36.4376 71.0712 -57.9139 1.04487 28.461 GPRESSAVG: 361760 36.9553 4.24894 -100.663 -3.66677 34.0834 71.6534 -69.0105 -1.22872 27.2948 TIMING: 361760 CPU: 1150.13, 0.00311447/step Wall: 1150.13, 0.00311446/step, 0.119595 hours remaining, 240.070312 MB of memory in use. ENERGY: 361760 4014.7417 20553.9008 14603.6907 228.7984 -203168.7242 3038.1415 107.1470 0.0000 51634.9535 -108987.3506 296.7468 -160622.3040 -108636.6047 298.1165 44.4830 72.4842 763824.7392 33.5299 32.7778 PRESSURE: 361800 -195.626 149.583 -273.346 91.449 -370.773 95.3174 -203.146 103.166 -78.9781 GPRESSURE: 361800 -274.073 132.648 -183.377 116.755 -298.739 113.762 -196.827 -75.0918 -9.34565 PRESSAVG: 361800 -79.7064 -61.7385 -53.8385 -104.526 94.0975 82.1743 10.9808 57.0283 60.1993 GPRESSAVG: 361800 -84.6955 -65.5627 -58.2901 -102.298 98.5757 82.7813 26.9505 51.5702 61.2261 TIMING: 361800 CPU: 1150.25, 0.00311148/step Wall: 1150.25, 0.00311149/step, 0.119447 hours remaining, 240.070312 MB of memory in use. ENERGY: 361800 3935.6080 20573.2305 14622.5140 249.3729 -203267.3407 2787.6094 110.7263 0.0000 52051.9351 -108936.3445 299.1432 -160988.2796 -108578.2136 298.5229 -215.1257 -194.0522 763943.3411 24.8635 25.0355 PRESSURE: 361840 216.938 -36.583 -96.5782 -95.0173 -513.502 -58.1649 3.02284 -18.6421 67.0131 GPRESSURE: 361840 305.737 -26.5354 -218.601 -142.751 -433.559 -32.666 -1.78618 -87.7466 -11.0671 PRESSAVG: 361840 -45.5365 13.3588 -65.341 -42.8039 4.75036 -43.4747 18.26 -9.66086 -61.3586 GPRESSAVG: 361840 -43.3506 26.0542 -69.6833 -54.3341 0.957475 -54.0119 12.8213 -5.1824 -58.8868 TIMING: 361840 CPU: 1150.37, 0.00310255/step Wall: 1150.37, 0.00310255/step, 0.119069 hours remaining, 240.070312 MB of memory in use. ENERGY: 361840 3877.1840 20408.7918 14678.0425 239.6912 -202876.8672 2594.9342 106.2242 0.0000 52038.9407 -108933.0586 299.0685 -160971.9993 -108572.0269 298.4754 -76.5169 -46.2963 764567.7429 -34.0482 -33.7600 PRESSURE: 361880 182.065 -27.8095 -239.589 -58.7316 132.093 -83.7141 -135.425 -69.9474 112.474 GPRESSURE: 361880 224.289 -75.5195 -182.217 49.9569 118.103 -78.7477 -302.799 -1.74113 146.672 PRESSAVG: 361880 87.7953 71.6785 -174.565 22.8194 33.3852 -17.15 -65.6249 12.3244 95.9964 GPRESSAVG: 361880 84.3763 57.4864 -168.326 30.3154 35.4321 -15.6519 -70.3943 13.6544 98.4348 TIMING: 361880 CPU: 1150.5, 0.00311187/step Wall: 1150.5, 0.00311187/step, 0.119392 hours remaining, 240.070312 MB of memory in use. ENERGY: 361880 3993.3644 20480.9409 14680.7112 258.9650 -203389.6811 3111.5016 106.5355 0.0000 51800.4591 -108957.2034 297.6980 -160757.6624 -108598.6027 298.1706 142.2108 163.0211 763588.1444 72.3923 72.7478 PRESSURE: 361920 55.0709 -70.3308 -155.749 -59.0679 -167.373 138.889 -77.6796 126.679 -383.311 GPRESSURE: 361920 47.4754 -108.286 -209.376 -169.401 -130.302 101.501 -159.564 81.1141 -309.904 PRESSAVG: 361920 -76.6136 -71.0875 -157.022 -81.9918 -96.5273 15.8378 -64.6317 16.1355 31.4717 GPRESSAVG: 361920 -65.5608 -70.2508 -164.116 -77.9997 -103.427 16.9781 -52.6171 11.9904 26.5081 TIMING: 361920 CPU: 1150.62, 0.00311369/step Wall: 1150.62, 0.00311369/step, 0.119427 hours remaining, 240.070312 MB of memory in use. ENERGY: 361920 4004.0877 20344.3562 14627.6826 252.2616 -203557.5462 3089.7766 113.4622 0.0000 52238.8652 -108887.0542 300.2175 -161125.9194 -108527.4115 299.1076 -165.2046 -130.9105 763692.0041 -47.2231 -47.4933 PRESSURE: 361960 345.251 -90.8669 -119.021 -76.5637 197.343 -68.0439 -37.8581 -114.763 163.689 GPRESSURE: 361960 281.555 -84.9136 19.852 -97.6216 280.707 19.9088 67.8102 -133.776 229.121 PRESSAVG: 361960 -40.3806 -147.608 -144.378 -128.74 63.0567 64.8808 -68.4039 27.3917 29.5754 GPRESSAVG: 361960 -48.1828 -145.199 -139.168 -131.145 69.6371 71.5859 -72.3241 33.7038 31.2072 TIMING: 361960 CPU: 1150.75, 0.00312966/step Wall: 1150.75, 0.00312966/step, 0.120005 hours remaining, 240.070312 MB of memory in use. ENERGY: 361960 3919.8354 20468.5960 14611.1661 252.8171 -203566.2254 3361.2177 119.8605 0.0000 51835.2181 -108997.5144 297.8977 -160832.7325 -108638.5085 298.5778 235.4277 263.7944 763164.9938 17.4172 17.5538 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 362000 WRITING COORDINATES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART COORDINATES PRESSURE: 362000 278.07 -98.2278 125.511 -121.245 231.282 20.1046 106.033 20.2925 145.603 GPRESSURE: 362000 306.373 34.2086 51.489 -102.492 222.332 -55.4365 -57.6854 145.89 220.642 PRESSAVG: 362000 114.242 37.4891 37.9753 33.3527 -50.9081 96.5498 74.3966 61.8519 -28.4046 GPRESSAVG: 362000 116.035 48.1752 46.3655 37.3843 -55.6718 98.2609 61.9307 50.5881 -25.2286 TIMING: 362000 CPU: 1150.93, 0.00442642/step Wall: 1150.93, 0.00442642/step, 0.169679 hours remaining, 240.195312 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: 362000 3928.0459 20506.9738 14610.8460 228.7328 -203777.1931 3383.4303 120.4102 0.0000 52098.8469 -108899.9071 299.4128 -160998.7540 -108539.7010 298.6406 218.3184 249.7823 761493.9497 11.6433 11.7116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 362000 WRITING VELOCITIES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 362040 168.72 199.275 119.991 159.561 178.289 38.9658 71.3579 53.5503 11.7889 GPRESSURE: 362040 184.734 120.718 94.5989 156.742 214.041 23.0118 -33.9567 -9.07134 15.4337 PRESSAVG: 362040 -77.0456 61.1982 53.1309 28.4055 104.827 -52.8623 10.2805 -40.6758 76.3909 GPRESSAVG: 362040 -77.8137 45.0149 39.3213 23.212 115.021 -60.6589 21.391 -31.5769 67.5689 TIMING: 362040 CPU: 1151.1, 0.00426999/step Wall: 1151.1, 0.00426999/step, 0.163636 hours remaining, 240.195312 MB of memory in use. ENERGY: 362040 3899.1082 20348.3859 14627.9009 257.4535 -203078.0887 3004.4665 113.6618 0.0000 51982.1484 -108844.9636 298.7421 -160827.1120 -108484.2184 298.3052 119.5993 138.0695 762243.2722 34.7242 34.9252 PRESSURE: 362080 -548.356 189.739 10.0602 141.955 -75.6883 149.318 -22.1993 187.425 -274.896 GPRESSURE: 362080 -435.281 185.865 -61.0617 137.169 -53.2095 202.764 -48.1903 152.095 -316.288 PRESSAVG: 362080 29.4356 132.258 56.7385 80.4727 103.408 45.6294 12.4685 74.1949 -63.1375 GPRESSAVG: 362080 32.049 142.981 57.2781 77.6424 93.1517 49.6626 19.2312 77.9187 -55.9143 TIMING: 362080 CPU: 1151.22, 0.00310324/step Wall: 1151.22, 0.00310324/step, 0.118888 hours remaining, 240.195312 MB of memory in use. ENERGY: 362080 4044.4904 20367.9035 14646.0750 257.4278 -202685.5585 2603.9739 106.9623 0.0000 51891.2022 -108767.5235 298.2195 -160658.7257 -108391.9996 297.7697 -299.6468 -268.2593 763423.1427 23.2354 23.0955 PRESSURE: 362120 -420.903 56.6087 108.698 -20.6479 154.945 43.5445 192.669 61.1205 215.603 GPRESSURE: 362120 -358.954 152.509 152.422 -107.3 151.892 48.6482 158.031 97.8454 218.558 PRESSAVG: 362120 18.4489 59.9841 0.255434 2.37723 -60.3666 81.0745 26.6065 115.262 57.9748 GPRESSAVG: 362120 16.4291 55.92 4.72548 1.07984 -53.2136 77.9333 14.9841 103.006 51.364 TIMING: 362120 CPU: 1151.34, 0.00310902/step Wall: 1151.34, 0.00310902/step, 0.119076 hours remaining, 240.195312 MB of memory in use. ENERGY: 362120 4056.7132 20437.0672 14687.0507 260.4111 -203138.0784 3044.8065 115.8475 0.0000 51798.5584 -108737.6238 297.6870 -160536.1822 -108380.1291 298.5916 -16.7854 3.8320 763354.5871 5.3524 4.8598 PRESSURE: 362160 -320.874 64.287 99.774 22.8977 -249.299 -79.247 189.779 -131.459 -27.5668 GPRESSURE: 362160 -227.555 66.6678 12.8635 58.1398 -274.21 -36.7519 215.509 -26.9859 -14.1067 PRESSAVG: 362160 2.46987 138.058 -16.9118 76.8498 59.3204 -2.63066 80.0138 -25.5078 9.41055 GPRESSAVG: 362160 -1.90676 141.8 -15.2736 73.6913 54.6162 -3.05261 86.2449 -11.4525 19.3848 TIMING: 362160 CPU: 1151.47, 0.00308141/step Wall: 1151.47, 0.00308141/step, 0.117984 hours remaining, 240.195312 MB of memory in use. ENERGY: 362160 3931.1822 20744.3746 14610.0485 250.4220 -202954.7326 2723.7901 121.0636 0.0000 51984.7662 -108589.0853 298.7572 -160573.8516 -108235.4468 298.5157 -199.2465 -171.9573 764815.9217 23.7336 24.0314 PRESSURE: 362200 124.799 -181.326 -92.3317 -202.766 135.556 89.7226 -29.9348 60.8662 249.161 GPRESSURE: 362200 128.073 -100.501 -119.622 -161.3 226.777 104.657 73.2509 127.112 233.064 PRESSAVG: 362200 -46.0634 -20.0473 -19.3896 -45.0887 -10.6641 11.7544 51.5597 -25.0655 66.5928 GPRESSAVG: 362200 -43.1392 -25.8919 -22.8522 -35.4346 -6.71182 11.8199 57.1606 -31.6205 60.4213 TIMING: 362200 CPU: 1151.59, 0.00310649/step Wall: 1151.59, 0.0031065/step, 0.11891 hours remaining, 240.195312 MB of memory in use. ENERGY: 362200 4043.6102 20602.6722 14671.3068 244.4289 -203243.0967 2951.4917 119.5157 0.0000 51997.9971 -108612.0742 298.8332 -160610.0713 -108258.1868 298.8798 169.8388 195.9713 764084.5321 3.2884 3.5234 PRESSURE: 362240 73.9349 -14.2946 -107.037 -43.7109 532.81 -149.77 -80.7799 -110.028 610.788 GPRESSURE: 362240 231.138 -6.95741 -163.761 7.24812 583.167 -100.501 -62.5562 -181.944 491.008 PRESSAVG: 362240 17.4544 59.3599 -76.2809 24.6168 57.7844 -80.2733 -32.9874 -69.5703 -32.3444 GPRESSAVG: 362240 19.2136 57.5876 -76.1801 22.6509 55.4817 -77.9156 -44.1331 -63.277 -32.0298 TIMING: 362240 CPU: 1151.72, 0.00310495/step Wall: 1151.72, 0.00310494/step, 0.118816 hours remaining, 240.195312 MB of memory in use. ENERGY: 362240 3955.2660 20493.6175 14604.9758 251.6133 -203428.9125 3282.0483 106.4553 0.0000 52151.5159 -108583.4204 299.7155 -160734.9364 -108218.6470 298.9714 405.8441 435.1042 763376.7846 14.2981 14.2218 PRESSURE: 362280 -428.611 234.874 -191.821 197.589 -212.953 -26.6282 -169.286 -41.5121 182.79 GPRESSURE: 362280 -360.413 229.04 -90.9599 126.131 -130.588 -49.5193 -236.882 -72.1005 117.233 PRESSAVG: 362280 -30.6481 46.6096 -148.003 16.0594 74.3836 -35.6423 -117.803 -2.39487 -25.0323 GPRESSAVG: 362280 -31.9032 63.4517 -150.569 3.98707 75.3014 -36.1869 -109.579 -7.44283 -24.573 TIMING: 362280 CPU: 1151.84, 0.00312919/step Wall: 1151.84, 0.00312919/step, 0.119709 hours remaining, 240.195312 MB of memory in use. ENERGY: 362280 3935.8608 20452.1265 14553.8120 234.2175 -203067.5630 3060.2930 114.8459 0.0000 52183.6331 -108532.7743 299.9001 -160716.4074 -108170.9591 299.2024 -152.9248 -124.5892 765617.7800 6.2344 6.2751 PRESSURE: 362320 -201.599 95.6294 99.9158 75.1677 -36.1015 11.7626 89.4136 -31.5438 -245.761 GPRESSURE: 362320 -238.495 3.22953 134.829 84.2957 14.7773 108.248 219.506 32.6115 -188.542 PRESSAVG: 362320 -38.7567 56.7048 21.2385 28.9029 26.7287 2.25807 26.7804 -30.8827 -19.754 GPRESSAVG: 362320 -42.7638 36.816 24.5831 44.6785 30.6343 14.0171 22.3037 -29.8128 -21.7898 TIMING: 362320 CPU: 1151.97, 0.00312384/step Wall: 1151.97, 0.00312384/step, 0.11947 hours remaining, 240.195312 MB of memory in use. ENERGY: 362320 3938.5104 20504.1162 14574.2031 252.2614 -203044.6444 3115.9829 116.6884 0.0000 51958.0172 -108584.8648 298.6034 -160542.8819 -108230.6415 298.6861 -161.1538 -137.4197 766531.6017 -10.5940 -11.3064 PRESSURE: 362360 -272.665 -61.8107 171.934 -44.7934 -267.49 134.511 100.518 57.8737 -58.8312 GPRESSURE: 362360 -234.442 -28.9382 68.2972 -31.3768 -197.156 82.2684 175.177 71.6861 -92.2199 PRESSAVG: 362360 -56.3448 6.99441 74.5152 0.729486 51.1338 6.39089 29.9679 -61.5081 -7.34236 GPRESSAVG: 362360 -49.2586 9.47104 69.3787 -10.1787 48.259 1.98136 38.112 -71.6136 -10.5601 TIMING: 362360 CPU: 1152.09, 0.00313991/step Wall: 1152.09, 0.00313991/step, 0.120049 hours remaining, 240.195312 MB of memory in use. ENERGY: 362360 4057.1912 20455.3617 14532.6855 250.5752 -202695.6786 2812.5698 111.3808 0.0000 51985.4405 -108490.4739 298.7610 -160475.9144 -108128.1351 299.0428 -199.6619 -174.6060 767405.1320 -4.1845 -3.8532 PRESSURE: 362400 -73.4497 67.8494 163.42 80.3185 211.754 16.6617 133.282 -1.76678 -210.801 GPRESSURE: 362400 -84.3262 -3.78912 169.724 87.4502 255.135 53.5263 114.198 22.2208 -143.397 PRESSAVG: 362400 -46.3019 10.2188 45.9946 22.4364 -1.09731 7.66163 -2.98195 -43.6165 -16.693 GPRESSAVG: 362400 -58.0961 1.39048 56.7079 31.4679 0.124598 5.53219 -5.48804 -24.9832 -5.77932 TIMING: 362400 CPU: 1152.22, 0.00308745/step Wall: 1152.22, 0.00308745/step, 0.118009 hours remaining, 240.195312 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: 362400 3960.3709 20439.5251 14615.1740 259.5565 -203632.7687 3518.5962 109.3046 0.0000 52238.7221 -108491.5194 300.2167 -160730.2415 -108134.1394 298.7641 -24.1656 9.1371 765175.5575 -21.3641 -21.2503 PRESSURE: 362440 -242.99 -32.1819 52.0389 -93.3237 18.9803 18.5718 28.4853 85.1115 212.742 GPRESSURE: 362440 -204.036 -7.56854 123.528 -10.904 155.136 -48.2561 -59.236 120.95 108.094 PRESSAVG: 362440 -224.897 -27.5636 75.7861 -47.6014 185.577 -76.9574 53.195 -62.8562 -41.1998 GPRESSAVG: 362440 -215.465 -13.9717 69.6451 -54.0614 179.314 -84.0363 55.9324 -62.8483 -43.6493 TIMING: 362440 CPU: 1152.34, 0.00309711/step Wall: 1152.34, 0.0030971/step, 0.118344 hours remaining, 240.195312 MB of memory in use. ENERGY: 362440 3927.7157 20611.2342 14616.5408 249.4612 -203215.2579 3098.4272 111.3803 0.0000 52225.4230 -108375.0756 300.1402 -160600.4986 -108014.0815 299.6111 -3.7561 19.7311 766350.1746 -26.8398 -26.6002 PRESSURE: 362480 173.086 168.322 44.2849 71.6684 182.089 -209.894 27.8769 -115.019 239.351 GPRESSURE: 362480 182.07 25.505 64.1339 35.1815 218.048 -24.4905 37.1169 -216.973 251.125 PRESSAVG: 362480 -131.271 18.4869 56.1062 -63.0319 152.439 -69.6167 37.1902 7.32234 20.4669 GPRESSAVG: 362480 -136.353 22.5507 55.607 -59.1229 155.492 -63.961 30.0661 1.21408 19.8218 TIMING: 362480 CPU: 1152.46, 0.00312797/step Wall: 1152.46, 0.00312797/step, 0.119489 hours remaining, 240.195312 MB of memory in use. ENERGY: 362480 3882.3951 20488.1598 14541.7042 252.6123 -202950.2294 3074.8805 112.9707 0.0000 52177.9041 -108419.6027 299.8671 -160597.5069 -108055.5148 299.5897 198.1757 217.0811 766097.8151 13.8784 12.9871 PRESSURE: 362520 -615.147 6.09137 -37.1697 -108.962 5.77718 -137.846 -39.4678 -41.1584 -77.8195 GPRESSURE: 362520 -469.555 -70.1767 -55.049 -57.3129 -21.9614 -128.705 21.8612 -99.1657 -114.475 PRESSAVG: 362520 -118.454 -66.247 134.593 -175.183 49.0719 -94.219 133.243 17.0144 -4.55811 GPRESSAVG: 362520 -108.355 -84.7035 132.179 -167.953 46.5963 -100.244 145.315 16.6879 -9.52744 TIMING: 362520 CPU: 1152.59, 0.00311575/step Wall: 1152.59, 0.00311575/step, 0.118987 hours remaining, 240.195312 MB of memory in use. ENERGY: 362520 3993.6364 20589.6572 14598.9996 227.7706 -202917.6499 2917.6689 120.4688 0.0000 52138.6100 -108330.8383 299.6413 -160469.4482 -107970.4505 299.9439 -229.0632 -201.9972 766086.1601 -24.6467 -23.7620 PRESSURE: 362560 111.308 -153.365 -57.0468 -190.103 -276.934 -251.407 -71.9281 -226.681 239.012 GPRESSURE: 362560 22.3409 -77.5971 -67.6404 -281.945 -235.463 -201.648 30.9333 -251.893 356.247 PRESSAVG: 362560 -160.055 68.655 35.0661 -12.4685 63.4588 -114.875 28.9238 -57.7227 81.5985 GPRESSAVG: 362560 -171.717 81.5738 38.4846 -22.3003 69.5899 -119.008 14.1677 -59.7556 87.633 TIMING: 362560 CPU: 1152.71, 0.00309383/step Wall: 1152.71, 0.00309383/step, 0.118116 hours remaining, 240.195312 MB of memory in use. ENERGY: 362560 3983.7828 20567.1565 14613.0838 239.9583 -203041.0625 3032.2818 120.1804 0.0000 52130.8536 -108353.7652 299.5967 -160484.6188 -108002.3535 299.9586 24.4618 47.7081 765991.5580 -4.9992 -4.8313 PRESSURE: 362600 -304.103 -126.678 31.2449 -83.6302 -402.927 3.22905 -0.504465 -10.5459 19.9564 GPRESSURE: 362600 -289.825 -186.659 33.9345 -35.1744 -314.982 -44.4351 -35.9749 74.7451 19.6396 PRESSAVG: 362600 27.6541 -118.182 5.94928 -106.76 -32.1436 -92.3584 -27.0512 -74.3282 -35.2162 GPRESSAVG: 362600 31.8146 -116.269 9.39166 -112.609 -39.3036 -87.9793 -24.8563 -69.4641 -33.2935 TIMING: 362600 CPU: 1152.84, 0.00314235/step Wall: 1152.84, 0.00314235/step, 0.119933 hours remaining, 240.195312 MB of memory in use. ENERGY: 362600 3996.0156 20452.5819 14613.1379 256.5715 -203005.6752 3074.8696 122.3153 0.0000 52212.4121 -108277.7714 300.0654 -160490.1835 -107910.9153 300.2063 -229.0246 -195.0560 765913.3463 -13.2352 -13.5941 PRESSURE: 362640 28.6713 21.97 -423.681 129.241 82.1808 -141.89 -462.12 -200.911 -201.511 GPRESSURE: 362640 37.7993 -31.9529 -457.713 68.7898 108.251 -148.185 -274.494 -42.73 -159.317 PRESSAVG: 362640 -32.401 -66.0567 -29.0818 10.1418 -14.3607 36.9697 -52.3572 -2.8485 40.3684 GPRESSAVG: 362640 -36.2639 -71.6191 -31.0354 16.8937 -2.45767 38.3387 -50.3722 -6.86331 32.1618 TIMING: 362640 CPU: 1152.96, 0.00314564/step Wall: 1152.96, 0.00314564/step, 0.120024 hours remaining, 240.195312 MB of memory in use. ENERGY: 362640 3962.4667 20606.5831 14652.6750 228.9494 -203152.2000 3079.3699 119.6971 0.0000 52260.5208 -108241.9380 300.3419 -160502.4588 -107879.0180 299.5038 -30.2196 -4.4222 765463.4294 -2.1311 -2.1866 PRESSURE: 362680 -278.382 -140.805 148.967 -19.4478 -118.477 -143.251 20.3344 -179.628 422.795 GPRESSURE: 362680 -257.864 -190.191 61.156 -21.7469 -14.4776 -184.631 106.381 -396.005 389.87 PRESSAVG: 362680 -33.157 -117.754 56.9625 5.52 102.33 13.8566 -34.5977 -53.7685 61.747 GPRESSAVG: 362680 -28.9272 -120.905 55.3664 9.99826 99.887 9.55996 -33.7111 -63.3133 61.6335 TIMING: 362680 CPU: 1153.09, 0.00312136/step Wall: 1153.09, 0.00312136/step, 0.119062 hours remaining, 240.195312 MB of memory in use. ENERGY: 362680 3984.7228 20662.2242 14626.3693 245.6304 -203343.7609 3452.8027 120.2079 0.0000 52032.2009 -108219.6026 299.0298 -160251.8034 -107859.5556 300.0216 8.6454 39.1763 763936.3998 43.6399 44.1978 PRESSURE: 362720 181.344 -191.797 87.0101 -172.263 46.6761 44.4805 -34.6488 94.6783 -156.1 GPRESSURE: 362720 239.412 -165.388 186.909 -176.024 17.1353 82.094 115.814 144.643 -90.1686 PRESSAVG: 362720 48.8968 -99.2124 102.176 -26.082 -6.22302 -147.647 -31.6758 -139.506 -54.1552 GPRESSAVG: 362720 56.6737 -85.7397 112.323 -32.0627 -16.8234 -138.297 -39.4457 -131.326 -49.424 TIMING: 362720 CPU: 1153.21, 0.0031254/step Wall: 1153.21, 0.0031254/step, 0.119182 hours remaining, 240.195312 MB of memory in use. ENERGY: 362720 4018.5851 20413.8602 14547.9474 262.9540 -202853.0376 3149.8672 110.0542 0.0000 52155.3189 -108194.4507 299.7373 -160349.7696 -107826.2503 299.7301 23.9735 55.4597 764285.9720 -3.8271 -3.1912 PRESSURE: 362760 13.7877 61.077 159.198 3.73219 231.02 2.48916 114.263 44.1577 69.7221 GPRESSURE: 362760 -13.4151 49.9391 108.166 21.9438 341.098 -110.429 15.1669 177.184 76.6682 PRESSAVG: 362760 -37.3953 -67.6201 96.2727 -93.9044 -25.4135 29.9107 2.82769 80.1493 -5.15693 GPRESSAVG: 362760 -46.2329 -72.3963 87.646 -107.748 -20.6628 19.377 17.4281 80.7764 -2.45478 TIMING: 362760 CPU: 1153.34, 0.00310311/step Wall: 1153.34, 0.00310311/step, 0.118297 hours remaining, 240.195312 MB of memory in use. ENERGY: 362760 3946.1377 20495.0723 14594.2779 249.0237 -202966.8518 2963.8851 117.4304 0.0000 52515.7432 -108085.2815 301.8087 -160601.0247 -107717.5755 299.5247 104.8431 134.7836 764194.0698 -22.6552 -23.1168 PRESSURE: 362800 44.9174 39.8107 -210.024 -75.732 82.4005 -37.0568 -204.806 14.329 156.013 GPRESSURE: 362800 127.29 89.1699 -222.9 8.27632 16.4391 -79.2961 -193.629 133.957 230.179 PRESSAVG: 362800 -120.123 41.7148 -35.0522 -46.5432 -31.6335 -76.1949 -36.4938 -43.4216 -23.5132 GPRESSAVG: 362800 -122.134 50.0809 -32.343 -24.8214 -29.2236 -73.771 -41.9684 -39.0824 -23.2525 TIMING: 362800 CPU: 1153.46, 0.00313889/step Wall: 1153.46, 0.00313889/step, 0.119627 hours remaining, 240.195312 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: 362800 3950.1435 20553.2168 14688.7874 269.7427 -203266.9856 3247.0755 114.2592 0.0000 52278.5923 -108165.1683 300.4458 -160443.7606 -107807.9835 300.5518 94.4436 124.6360 764369.3051 -58.4234 -58.2032 PRESSURE: 362840 109.963 159.083 23.3055 24.282 214.578 -134.576 -1.31464 -37.8662 -22.528 GPRESSURE: 362840 200.839 75.9093 -10.3787 -77.9406 279.002 -39.0712 52.515 -45.1877 -94.6562 PRESSAVG: 362840 -56.7731 106.826 -17.6063 -28.337 -62.4687 -42.1702 -28.8573 35.9945 -42.5973 GPRESSAVG: 362840 -54.2059 91.4601 -15.6286 -41.9844 -59.4625 -37.4411 -26.4967 25.9354 -48.0361 TIMING: 362840 CPU: 1153.59, 0.00313271/step Wall: 1153.59, 0.00313272/step, 0.119356 hours remaining, 240.195312 MB of memory in use. ENERGY: 362840 3941.0254 20407.8989 14577.4487 251.2940 -202721.4038 2726.3593 108.6615 0.0000 52480.0724 -108228.6436 301.6037 -160708.7161 -107858.7654 300.2241 100.6708 128.3947 764639.0535 -53.9464 -53.9015 PRESSURE: 362880 -105.736 -30.9128 -208.56 -129.259 243.775 -10.7481 -121.633 54.4895 166.523 GPRESSURE: 362880 -72.9072 -13.8069 -294.795 10.781 275.845 33.0855 -98.7266 -85.347 179.942 PRESSAVG: 362880 -51.8699 78.6733 -127.551 -32.4538 119.61 -149.486 -105.953 -79.2952 -11.357 GPRESSAVG: 362880 -49.5481 84.2528 -133.07 -23.788 115.882 -146.877 -110.752 -70.0547 -8.92451 TIMING: 362880 CPU: 1153.71, 0.0031199/step Wall: 1153.71, 0.0031199/step, 0.118834 hours remaining, 240.195312 MB of memory in use. ENERGY: 362880 4014.2955 20444.3477 14605.5868 256.1302 -203192.0212 3142.4126 106.5834 0.0000 52391.3723 -108231.2927 301.0939 -160622.6650 -107857.7848 299.6265 101.5206 127.6264 763952.1666 18.7944 19.1365 PRESSURE: 362920 29.7716 6.18628 31.6661 -56.2909 -25.8477 -121.964 158.946 -119.003 366.071 GPRESSURE: 362920 69.7104 -186.735 119.253 -91.8202 21.6543 -120.016 112.254 -105.775 375.999 PRESSAVG: 362920 -86.8886 -130.243 -42.2438 -215.159 96.7878 -63.8604 70.0556 -17.9088 -42.4272 GPRESSAVG: 362920 -90.4737 -137.208 -37.8872 -220.758 97.2268 -74.0087 73.8562 -22.3909 -39.3059 TIMING: 362920 CPU: 1153.84, 0.0031067/step Wall: 1153.84, 0.0031067/step, 0.118296 hours remaining, 240.195312 MB of memory in use. ENERGY: 362920 3988.3619 20513.2823 14514.0395 270.4883 -203005.9012 3002.2509 111.3015 0.0000 52344.3881 -108261.7888 300.8239 -160606.1768 -107893.5469 299.8245 123.3318 155.7879 763443.4398 -10.8427 -10.8509 PRESSURE: 362960 229.909 -53.5075 -130.378 -79.2228 121.313 -43.4777 26.4772 -91.6954 533.491 GPRESSURE: 362960 232.915 57.4469 -205.925 46.8043 223.395 -57.9403 76.3302 -73.3401 497.161 PRESSAVG: 362960 -175.664 49.9782 -62.173 4.85996 158.145 0.715275 89.4576 -25.2669 60.9148 GPRESSAVG: 362960 -172.512 55.0403 -70.1579 9.09662 157.242 -0.234175 88.4069 -17.9406 58.5302 TIMING: 362960 CPU: 1153.97, 0.00315994/step Wall: 1153.97, 0.00315994/step, 0.120288 hours remaining, 240.195312 MB of memory in use. ENERGY: 362960 4017.3377 20648.1213 14602.8496 240.6337 -202952.4413 3106.0663 115.7936 0.0000 51982.4685 -108239.1706 298.7440 -160221.6391 -107870.7821 299.6350 294.9043 317.8239 763848.0139 14.4655 14.4200 PRESSURE: 363000 6.33319 -7.48421 198.411 15.4051 -94.4354 -79.065 309.944 -107.793 83.2556 GPRESSURE: 363000 156.349 -33.1448 213.185 -42.4632 -152.702 -78.9489 252.089 -52.5342 102.96 PRESSAVG: 363000 75.3227 103.933 -145.489 100.405 24.4896 -5.43407 -4.66921 -54.2557 33.1855 GPRESSAVG: 363000 72.8284 111.697 -133.149 100.26 21.555 1.25967 -9.7108 -70.0084 37.8566 TIMING: 363000 CPU: 1154.09, 0.00321096/step Wall: 1154.09, 0.00321096/step, 0.122195 hours remaining, 240.195312 MB of memory in use. ENERGY: 363000 3974.1341 20499.5303 14568.7582 251.6767 -202862.1154 3029.2613 115.0326 0.0000 52151.0039 -108272.7184 299.7125 -160423.7223 -107911.3901 299.3208 -1.6156 35.5354 765092.5573 44.3326 44.0800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 363000 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: 363040 -146.784 -145.99 -45.594 -76.2947 -214.315 -102.908 33.441 -107.823 197.528 GPRESSURE: 363040 -216.036 -36.4792 -78.2084 -42.4782 -78.2002 -165.621 -15.2062 -70.2094 202.539 PRESSAVG: 363040 -146.508 -29.4853 -41.8133 25.4094 94.2957 -15.8855 48.0659 -27.173 -48.3719 GPRESSAVG: 363040 -150.38 -48.3184 -39.8348 24.8678 101.682 -18.2573 42.7375 -18.5067 -49.7787 TIMING: 363040 CPU: 1154.3, 0.0051695/step Wall: 1154.3, 0.0051695/step, 0.196671 hours remaining, 240.195312 MB of memory in use. ENERGY: 363040 3984.1938 20535.1268 14559.4763 245.4178 -202815.5155 2859.4519 98.4770 0.0000 52314.2801 -108219.0919 300.6509 -160533.3719 -107856.9305 299.9129 -54.5238 -30.5654 764421.1211 -33.5281 -32.8256 PRESSURE: 363080 305.603 95.179 -42.3614 168.101 17.467 -232.829 -5.23069 -197.228 -157.549 GPRESSURE: 363080 364.6 60.5499 -12.5161 42.9311 -39.074 -226.16 16.323 -168.563 -58.5182 PRESSAVG: 363080 43.3749 -72.2925 -96.8555 1.44693 -65.0043 -82.8512 -32.9586 -63.725 28.5043 GPRESSAVG: 363080 46.6056 -63.4024 -107.14 -0.171749 -67.8889 -83.0976 -19.284 -70.5344 27.1364 TIMING: 363080 CPU: 1154.43, 0.00311871/step Wall: 1154.43, 0.00311871/step, 0.118615 hours remaining, 240.195312 MB of memory in use. ENERGY: 363080 3989.3640 20577.6268 14522.8341 250.5408 -202840.6783 2851.4674 103.7232 0.0000 52362.1584 -108182.9635 300.9260 -160545.1219 -107827.5595 300.5486 55.1738 89.0026 763528.3224 2.2916 1.9510 PRESSURE: 363120 282.516 -95.6118 -229.447 -57.503 -32.1971 23.7977 -232.829 46.6061 -426.51 GPRESSURE: 363120 247.538 -51.317 -186.278 -46.3577 31.2539 -34.2259 -232.135 -84.3271 -389.041 PRESSAVG: 363120 57.3805 18.7403 -52.4467 76.3224 10.0346 -38.602 -46.882 -6.21544 -56.693 GPRESSAVG: 363120 59.8365 16.2716 -43.6777 79.4485 5.55026 -44.9428 -58.5867 8.47604 -54.3213 TIMING: 363120 CPU: 1154.55, 0.00309355/step Wall: 1154.55, 0.00309355/step, 0.117623 hours remaining, 240.195312 MB of memory in use. ENERGY: 363120 3997.8064 20534.2038 14571.0683 240.8160 -202802.2677 2792.3203 117.9848 0.0000 52227.3952 -108320.6730 300.1516 -160548.0681 -107949.6271 300.3035 -58.7305 -36.7499 763099.7429 3.5740 3.6885 PRESSURE: 363160 -31.14 196.788 14.4932 193.827 -289.572 -2.91847 -38.3183 -21.0974 -179.199 GPRESSURE: 363160 -37.8359 169.419 3.93562 192.194 -233.399 -36.4503 -51.7919 192.941 -146.023 PRESSAVG: 363160 -74.8375 137.23 46.5082 153.972 -24.4066 -20.947 25.5497 -30.1228 25.1986 GPRESSAVG: 363160 -80.6535 130.393 52.2033 154.797 -17.8713 -16.4287 23.9702 -29.8073 25.2858 TIMING: 363160 CPU: 1154.67, 0.00309681/step Wall: 1154.67, 0.00309681/step, 0.117713 hours remaining, 240.195312 MB of memory in use. ENERGY: 363160 4011.9649 20528.2988 14623.5837 245.4266 -202921.0302 2883.9157 130.6773 0.0000 52106.6218 -108390.5414 299.4575 -160497.1632 -108028.2149 299.9792 -166.6370 -139.0857 763981.4698 -24.6818 -24.4130 PRESSURE: 363200 -195.714 31.189 109.196 -32.6312 39.2017 -157.498 60.4662 -135.832 58.7956 GPRESSURE: 363200 -166.199 79.3244 16.9112 -91.9262 37.327 -114.302 87.5811 -174.381 120.172 PRESSAVG: 363200 -14.9464 1.77993 112.292 -30.7248 119.985 -61.7498 59.5937 -52.5969 5.07982 GPRESSAVG: 363200 -14.0628 3.87614 102.811 -40.2929 122.897 -59.5459 62.0201 -58.1123 1.94251 TIMING: 363200 CPU: 1154.8, 0.00313309/step Wall: 1154.8, 0.00313309/step, 0.119058 hours remaining, 240.195312 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: 363200 4001.4614 20629.3663 14604.5828 255.0704 -202902.6407 2700.5949 127.8399 0.0000 52145.4233 -108438.3017 299.6805 -160583.7250 -108057.2414 299.4696 -32.5724 -2.9001 764359.5919 36.7061 36.9254 PRESSURE: 363240 251.081 259.318 -28.4083 188.072 371.234 175.747 -47.5897 144.461 255.719 GPRESSURE: 363240 266.156 253.89 -9.17492 139.722 446.2 101.042 -67.3653 141.072 233.406 PRESSAVG: 363240 -111.608 67.8385 -94.5932 1.71403 93.6496 -81.2174 -132.085 -78.2335 16.0031 GPRESSAVG: 363240 -113.176 88.9563 -90.6023 3.81652 96.3537 -88.662 -126.382 -81.2011 13.0424 TIMING: 363240 CPU: 1154.92, 0.00310423/step Wall: 1154.92, 0.00310423/step, 0.117926 hours remaining, 240.195312 MB of memory in use. ENERGY: 363240 3905.1031 20464.4217 14663.8624 241.1393 -202976.6120 3001.2168 117.6404 0.0000 52168.1415 -108415.0869 299.8110 -160583.2283 -108050.6144 299.5439 292.6784 315.2540 763585.4905 -0.6519 -1.2598 PRESSURE: 363280 -324.291 205.15 -145.725 139.28 94.0192 -176.481 -170.826 -191.206 -258.687 GPRESSURE: 363280 -248.732 79.5858 -135.918 147.935 169.668 -176.938 -109.093 -117.731 -328.559 PRESSAVG: 363280 -19.632 76.0417 130.36 -0.391481 37.1872 -72.7586 105.799 -102.689 -100.97 GPRESSAVG: 363280 -14.5593 66.5138 131.079 1.74168 34.774 -73.8804 102.9 -106.163 -102.814 TIMING: 363280 CPU: 1155.05, 0.00311802/step Wall: 1155.05, 0.00311802/step, 0.118415 hours remaining, 240.246094 MB of memory in use. ENERGY: 363280 3977.2217 20468.3034 14602.8478 251.0408 -202705.4464 2737.4773 121.2475 0.0000 52214.2396 -108333.0682 300.0760 -160547.3079 -107974.0694 299.6786 -162.9860 -135.8744 764888.5162 -27.8051 -27.5331 PRESSURE: 363320 -577.03 67.2065 229.478 23.5308 -208.669 86.107 194.558 81.3228 -264.927 GPRESSURE: 363320 -625.081 83.2826 201.184 28.2509 -150.631 45.354 221.359 121.677 -190.959 PRESSAVG: 363320 -105.806 25.3988 -26.5833 -30.7663 34.1179 -4.75124 -56.269 -3.85585 -58.8068 GPRESSAVG: 363320 -111.456 29.8821 -27.144 -24.3613 33.8907 3.90987 -64.6464 6.45209 -53.5374 TIMING: 363320 CPU: 1155.17, 0.00307959/step Wall: 1155.17, 0.00307959/step, 0.116922 hours remaining, 240.246094 MB of memory in use. ENERGY: 363320 3981.5846 20464.2723 14639.3550 249.3787 -202632.3461 2838.8283 117.0118 0.0000 51997.2245 -108344.6909 298.8288 -160341.9154 -107965.7794 300.1144 -350.2089 -322.2236 764492.5568 -43.4982 -43.7007 PRESSURE: 363360 -326.331 -151.572 120.711 -172.757 -22.2533 145.5 112.223 138.486 -163.367 GPRESSURE: 363360 -303.091 -143.519 90.8008 -279.892 0.206399 181.807 130.713 136.312 -131.455 PRESSAVG: 363360 -192.831 -22.398 98.2373 -53.9112 148.376 117.58 77.8444 110.212 57.0291 GPRESSAVG: 363360 -184.871 -32.6 92.1494 -58.7964 145.836 114.816 90.4078 103.228 51.139 TIMING: 363360 CPU: 1155.3, 0.00313496/step Wall: 1155.3, 0.00313496/step, 0.118989 hours remaining, 240.246094 MB of memory in use. ENERGY: 363360 3924.5893 20602.0846 14625.2553 249.4698 -202781.1779 2749.7999 117.6853 0.0000 52099.1601 -108413.1336 299.4146 -160512.2936 -108043.8103 299.2602 -170.6504 -144.7796 765162.9412 4.1914 4.0350 PRESSURE: 363400 -173.075 126.578 67.5574 63.4486 208.492 -83.5506 35.0303 -142.463 -21.4753 GPRESSURE: 363400 -130.071 175.157 97.6177 186.46 234.538 -69.7062 124.466 -188.457 -1.38475 PRESSAVG: 363400 -127.743 41.6527 -34.5912 -0.569864 162.355 36.6892 -57.0102 3.97294 8.31678 GPRESSAVG: 363400 -133.124 54.601 -33.5449 1.41214 164.681 35.3377 -59.7615 2.61575 11.7808 TIMING: 363400 CPU: 1155.42, 0.00311007/step Wall: 1155.42, 0.00311007/step, 0.11801 hours remaining, 240.246094 MB of memory in use. ENERGY: 363400 4042.2406 20587.9931 14630.7651 255.0653 -203323.2174 3271.2621 118.4496 0.0000 51983.5930 -108433.8486 298.7504 -160417.4415 -108077.7376 299.3350 4.6471 34.3607 764577.7622 14.3096 14.4462 PRESSURE: 363440 -42.3528 216.78 236.499 140.298 554.364 287.346 183.359 193.049 325.285 GPRESSURE: 363440 131.145 42.0928 301.115 25.4681 440.3 221.615 285.433 279.779 352.507 PRESSAVG: 363440 -185.766 12.1517 31.1388 -62.0461 176.025 137.947 -12.7547 69.3333 -11.0806 GPRESSAVG: 363440 -182.445 0.632593 38.3204 -70.8557 171.823 134.338 -13.059 73.3416 -10.663 TIMING: 363440 CPU: 1155.54, 0.00310414/step Wall: 1155.54, 0.00310414/step, 0.11775 hours remaining, 240.246094 MB of memory in use. ENERGY: 363440 3923.5946 20588.6189 14574.6647 263.7853 -203400.3245 3346.9034 109.4725 0.0000 52194.3724 -108398.9128 299.9618 -160593.2851 -108036.8237 299.9020 279.0988 307.9839 764132.6517 -6.9404 -7.0948 PRESSURE: 363480 143.657 -108.862 -155.485 -138.736 -23.4237 335.665 -180.779 154.096 -23.9622 GPRESSURE: 363480 139.227 -12.0731 -62.8685 -96.0526 80.2527 180.854 -66.7264 129.406 -58.3265 PRESSAVG: 363480 -43.3969 29.9183 -13.6001 -23.0893 99.0749 237.973 -59.9091 80.634 49.4345 GPRESSAVG: 363480 -47.0212 37.8037 -13.9042 -14.6337 106.805 241.153 -61.3969 82.5822 45.2032 TIMING: 363480 CPU: 1155.67, 0.00310653/step Wall: 1155.67, 0.00310653/step, 0.117806 hours remaining, 240.246094 MB of memory in use. ENERGY: 363480 3966.8226 20530.3185 14575.4881 231.0053 -202807.5723 2768.9498 111.3154 0.0000 52248.0649 -108375.6078 300.2703 -160623.6727 -108011.9981 299.7432 32.0905 53.7178 763826.5917 35.0375 34.9957 PRESSURE: 363520 117.186 -70.4017 -307.999 -8.53826 47.4401 162.897 -252.773 50.9288 132.445 GPRESSURE: 363520 215.54 -76.8333 -249.029 7.94557 67.997 181.543 -278.054 -11.4467 77.282 PRESSAVG: 363520 -37.451 -42.5929 -94.2991 -19.4414 138.245 101.796 -80.8221 -51.3251 -35.7874 GPRESSAVG: 363520 -41.6451 -38.3033 -102.393 -25.9967 138.783 98.4688 -79.6144 -56.8158 -30.9487 TIMING: 363520 CPU: 1155.79, 0.00310519/step Wall: 1155.79, 0.00310519/step, 0.117721 hours remaining, 240.246094 MB of memory in use. ENERGY: 363520 3937.1440 20577.1223 14610.6257 262.9016 -203029.6398 3036.4527 107.6748 0.0000 52128.5002 -108369.2186 299.5832 -160497.7188 -108015.5119 299.3360 99.0236 120.2730 763294.3754 21.6689 22.0631 PRESSURE: 363560 -115.693 -30.3046 -170.806 62.1368 -24.9669 129.348 -93.131 77.9845 119.566 GPRESSURE: 363560 -39.3065 65.6094 -118.245 52.6209 5.59707 64.0223 31.8886 30.5899 93.8888 PRESSAVG: 363560 56.4995 -40.2235 -148.698 38.6342 -64.0049 7.81471 -75.0303 -65.8631 -1.76642 GPRESSAVG: 363560 62.3264 -45.178 -143.006 49.725 -69.7149 22.5186 -73.3726 -72.4061 -2.16387 TIMING: 363560 CPU: 1155.92, 0.00307381/step Wall: 1155.92, 0.00307381/step, 0.116497 hours remaining, 240.246094 MB of memory in use. ENERGY: 363560 3942.7780 20421.9000 14657.0204 260.1406 -202749.2034 2949.5075 124.3981 0.0000 52002.5253 -108390.9334 298.8592 -160393.4588 -108018.7804 299.1501 -7.0313 20.0598 764289.0244 -3.0906 -3.1841 PRESSURE: 363600 99.587 19.8939 -41.7647 79.6266 -277.818 -11.4494 -4.94007 -23.3625 -7.75844 GPRESSURE: 363600 130.937 -70.4498 -100.333 111.863 -206.015 -38.3726 22.6701 -15.2612 -5.91511 PRESSAVG: 363600 -37.972 -100.551 -14.8123 -21.0217 -62.4041 42.8589 53.512 4.13102 5.71208 GPRESSAVG: 363600 -42.3533 -101.414 -21.6729 -29.9978 -56.5104 35.9662 54.721 8.76052 4.39098 TIMING: 363600 CPU: 1156.04, 0.00307929/step Wall: 1156.04, 0.00307929/step, 0.116671 hours remaining, 240.246094 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: 363600 3959.5745 20369.0037 14614.0110 258.6675 -202800.6419 2994.4834 128.4360 0.0000 51994.5178 -108481.9481 298.8132 -160476.4659 -108121.1441 298.7163 -61.9966 -26.9978 765705.5359 -31.5547 -31.4909 PRESSURE: 363640 -290.466 -134.654 133.608 -153.796 66.3394 167.421 95.2183 257.977 -517.452 GPRESSURE: 363640 -275.162 -138.854 76.2659 -147.782 89.8356 130.067 110.421 294.876 -492.095 PRESSAVG: 363640 86.8894 -35.3044 -46.2626 -14.5472 69.0735 8.07083 -52.5984 43.4491 58.0276 GPRESSAVG: 363640 88.952 -35.5428 -43.339 -19.8316 64.7661 2.29623 -53.9868 42.2346 59.6425 TIMING: 363640 CPU: 1156.16, 0.00311419/step Wall: 1156.16, 0.00311419/step, 0.117958 hours remaining, 240.246094 MB of memory in use. ENERGY: 363640 3985.5783 20313.1262 14599.8148 257.1925 -202935.9343 3008.1005 118.2220 0.0000 52157.6249 -108496.2751 299.7506 -160653.9001 -108124.7611 299.1972 -247.1928 -225.8072 764827.6230 71.3302 71.1202 PRESSURE: 363680 242.865 50.8622 -260.156 -50.5157 -200.491 -182.633 -313.64 -35.9534 -164.854 GPRESSURE: 363680 244.269 62.9334 -194.175 -64.756 -130.16 -151.202 -238.812 -117.455 -145.491 PRESSAVG: 363680 42.0877 34.1484 -19.4986 -28.4301 -46.4822 -95.9679 -70.6644 33.4954 -76.6093 GPRESSAVG: 363680 41.8408 31.3739 -24.9445 -26.2415 -47.3138 -91.3947 -57.9514 46.4127 -76.4225 TIMING: 363680 CPU: 1156.29, 0.00312231/step Wall: 1156.29, 0.00312231/step, 0.118232 hours remaining, 240.246094 MB of memory in use. ENERGY: 363680 4027.3531 20427.0252 14652.8572 235.0074 -203009.1291 3088.5666 124.2059 0.0000 52116.5078 -108337.6059 299.5143 -160454.1137 -107975.5141 299.0602 -40.8265 -10.4604 763800.6624 -27.0013 -27.2985 PRESSURE: 363720 212.453 148.933 136.782 52.7086 110.604 -187.086 18.6261 -100.306 495.247 GPRESSURE: 363720 276.936 145.748 159.84 70.0211 74.436 -180.095 86.5161 32.2945 548.537 PRESSAVG: 363720 -10.9208 13.9955 4.92506 -88.644 5.65132 -214.553 -82.1755 -108.461 36.5484 GPRESSAVG: 363720 -6.34096 17.6021 3.72124 -91.1628 6.51379 -217.72 -98.613 -113.049 32.5132 TIMING: 363720 CPU: 1156.41, 0.00309185/step Wall: 1156.41, 0.00309185/step, 0.117044 hours remaining, 240.246094 MB of memory in use. ENERGY: 363720 3931.8642 20388.7446 14584.1676 235.1889 -202775.5117 3078.9991 111.8662 0.0000 52126.7522 -108317.9288 299.5732 -160444.6810 -107954.2596 299.5521 272.7677 299.9695 763971.2077 10.4263 10.8953 PRESSURE: 363760 116.735 -46.2142 24.5393 -115.015 17.543 -181.182 -115.765 -153.966 42.4002 GPRESSURE: 363760 159.092 -70.217 -12.0678 32.954 -7.0223 -184.481 -112.988 -151.937 131.29 PRESSAVG: 363760 57.1528 74.0742 85.1866 -4.48736 -67.9188 -146.485 -45.6429 -78.3283 -13.344 GPRESSAVG: 363760 51.6844 74.0856 86.6402 4.61855 -68.5451 -141.316 -43.5417 -85.3201 -9.08712 TIMING: 363760 CPU: 1156.54, 0.00309878/step Wall: 1156.54, 0.00309878/step, 0.117272 hours remaining, 240.246094 MB of memory in use. ENERGY: 363760 3911.3649 20408.7491 14691.3776 261.9608 -202746.8105 2997.3792 109.7218 0.0000 52049.8794 -108316.3778 299.1314 -160366.2571 -107950.5390 299.1286 58.8927 94.4533 764621.4892 -8.0367 -8.6493 PRESSURE: 363800 113.132 73.0319 45.0483 28.0478 -194.767 50.2823 51.2337 -43.6892 -252.069 GPRESSURE: 363800 114.248 -102.186 2.4467 2.86714 -89.19 95.2528 212.764 -126.188 -278.234 PRESSAVG: 363800 12.8995 2.51248 32.2402 -49.4586 -61.5381 91.184 -60.4591 46.1462 6.0665 GPRESSAVG: 363800 16.5444 -8.81586 36.0492 -45.6261 -61.9314 89.9355 -63.4163 47.3742 2.59608 TIMING: 363800 CPU: 1156.66, 0.00312616/step Wall: 1156.66, 0.00312616/step, 0.118273 hours remaining, 240.246094 MB of memory in use. ENERGY: 363800 3929.2757 20484.7173 14569.4924 251.4488 -203056.2049 3099.8968 121.1178 0.0000 52278.2736 -108321.9825 300.4440 -160600.2561 -107966.2470 299.5945 -111.2348 -84.3921 765444.7232 -14.1907 -14.2636 PRESSURE: 363840 -438.384 -81.0065 20.0028 -96.9864 -179.491 2.88329 135.029 -97.0614 -585.467 GPRESSURE: 363840 -333.016 9.08472 -17.559 -53.6812 -191.803 4.26452 18.879 -48.8764 -592.113 PRESSAVG: 363840 101.128 -0.67819 -85.7695 -42.5054 -127.594 72.9804 -9.94919 -24.4912 5.384 GPRESSAVG: 363840 101.401 3.05051 -92.8581 -47.9908 -128.626 71.0235 -15.0308 -17.6768 6.23234 TIMING: 363840 CPU: 1156.79, 0.00312187/step Wall: 1156.79, 0.00312187/step, 0.118076 hours remaining, 240.246094 MB of memory in use. ENERGY: 363840 4033.9248 20634.6304 14589.8010 262.6870 -202597.7234 2716.3406 120.4725 0.0000 51960.0302 -108279.8368 298.6150 -160239.8671 -107926.0846 299.7028 -401.1141 -372.3108 765663.9065 -7.0273 -6.9975 PRESSURE: 363880 -393.667 -81.5442 -64.3429 -12.6767 -457.526 -79.9407 71.3853 -137.29 138.085 GPRESSURE: 363880 -362.113 -115.412 -69.1338 21.5344 -458.511 -70.1834 39.9079 -127.434 186.482 PRESSAVG: 363880 66.3551 -84.1802 -60.7501 -55.6542 -7.29374 57.4921 76.5775 -26.0436 8.06579 GPRESSAVG: 363880 63.6617 -74.1951 -58.3206 -50.764 -2.5086 59.6974 91.3885 -41.0925 5.88585 TIMING: 363880 CPU: 1156.91, 0.00312565/step Wall: 1156.91, 0.00312565/step, 0.118184 hours remaining, 240.246094 MB of memory in use. ENERGY: 363880 3979.1675 20586.5641 14596.2821 234.3438 -202589.3018 2786.0080 113.9689 0.0000 51927.1314 -108365.8360 298.4259 -160292.9674 -108007.3962 299.2850 -237.7026 -211.3804 765936.4704 22.3757 22.3463 PRESSURE: 363920 -220.423 32.9035 -28.4374 137.747 21.4867 -43.2971 -8.94777 -15.5254 -252.893 GPRESSURE: 363920 -195.148 43.7677 -69.2478 108.2 73.1107 -9.51971 -18.0452 -93.5442 -233.182 PRESSAVG: 363920 51.6203 -91.4289 -208.964 1.86559 -10.9303 -80.3352 -131.718 -98.7392 49.3133 GPRESSAVG: 363920 51.827 -102.844 -205.08 -3.42261 -12.9344 -87.9963 -139.005 -85.2447 51.3822 TIMING: 363920 CPU: 1157.04, 0.00316106/step Wall: 1157.04, 0.00316105/step, 0.119488 hours remaining, 240.246094 MB of memory in use. ENERGY: 363920 4013.6160 20521.0223 14523.0189 252.3141 -202744.6551 2900.2754 110.9995 0.0000 51996.0766 -108427.3324 298.8222 -160423.4090 -108059.2718 298.8824 -150.6097 -118.4064 765111.0822 30.0011 30.0916 PRESSURE: 363960 234.921 -342.924 279.68 -296.302 -39.3018 97.4983 213.784 136.521 -314.142 GPRESSURE: 363960 292.766 -161.349 237.47 -270.56 -34.8537 76.664 140.863 154.171 -297.426 PRESSAVG: 363960 -28.6705 -14.8664 69.3824 61.0566 -21.3091 -32.0177 35.5112 -0.743999 -86.9493 GPRESSAVG: 363960 -26.6746 -7.96043 68.9307 72.6169 -21.6443 -25.3411 28.9265 -3.5134 -91.1929 TIMING: 363960 CPU: 1157.16, 0.00311112/step Wall: 1157.16, 0.00311112/step, 0.117566 hours remaining, 240.246094 MB of memory in use. ENERGY: 363960 3920.7976 20494.6022 14606.9395 250.3871 -202646.6246 2665.5112 114.1027 0.0000 52106.0731 -108488.2112 299.4543 -160594.2843 -108136.2303 298.4658 -39.5077 -13.1713 765058.3541 -45.6430 -46.5040 PRESSURE: 364000 263.225 141.064 -16.5267 110.646 37.8862 53.016 -103.618 120.365 300.458 GPRESSURE: 364000 235.094 57.8024 -34.9697 90.9393 68.753 65.9949 26.6748 93.81 389.44 PRESSAVG: 364000 19.1928 27.7437 107.847 41.1591 96.2225 24.8103 33.8045 71.003 -30.0455 GPRESSAVG: 364000 16.0227 22.2923 115.386 33.9621 92.4881 20.4202 43.1063 66.7253 -22.7415 TIMING: 364000 CPU: 1157.29, 0.00318893/step Wall: 1157.29, 0.00318893/step, 0.120471 hours remaining, 240.246094 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: 364000 3965.6741 20590.4670 14618.0502 235.2264 -203254.1783 3299.2079 111.2153 0.0000 51873.0685 -108561.2689 298.1152 -160434.3374 -108203.9115 299.1974 200.5231 231.0957 764091.6641 28.4566 28.5897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 364000 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: 364040 112.397 -53.2055 108.15 -153.906 -434.128 -56.9003 59.1348 15.4878 -124.119 GPRESSURE: 364040 87.8229 -147.516 60.6966 21.6951 -373.951 -45.0208 69.4957 -2.19875 -104.115 PRESSAVG: 364040 4.98751 98.5539 32.9038 23.1226 -137.363 -53.677 -29.4982 31.7174 40.6876 GPRESSAVG: 364040 6.58281 102.178 27.3836 28.7502 -136.507 -58.4297 -29.7899 38.3761 38.4425 TIMING: 364040 CPU: 1157.49, 0.00509921/step Wall: 1157.49, 0.00509921/step, 0.19258 hours remaining, 240.246094 MB of memory in use. ENERGY: 364040 3958.9500 20516.3792 14624.2015 250.3153 -202895.4833 2742.5776 112.3962 0.0000 52126.5343 -108564.1292 299.5719 -160690.6635 -108197.0510 299.3285 -148.6167 -130.0810 764880.8916 -30.5627 -30.4938 PRESSURE: 364080 -6.70683 12.0378 73.5209 -107.243 -54.4948 385.597 102.933 420.738 114.567 GPRESSURE: 364080 10.4193 102.709 136.608 -180.353 -3.39716 339.159 177.063 398.681 126.033 PRESSAVG: 364080 87.3338 47.9075 -37.1969 -65.7552 -78.8923 139.558 -45.5519 191.122 -88.1415 GPRESSAVG: 364080 85.1375 46.3432 -45.3915 -76.1615 -78.3328 146.431 -49.144 186.794 -86.8379 TIMING: 364080 CPU: 1157.62, 0.00316238/step Wall: 1157.62, 0.00316238/step, 0.119397 hours remaining, 240.246094 MB of memory in use. ENERGY: 364080 4042.1710 20385.4159 14569.5259 231.0011 -202944.5736 2898.3012 115.2587 0.0000 52197.4367 -108505.4632 299.9794 -160702.8999 -108136.1290 298.6522 17.7883 44.3519 764382.3583 -26.5667 -26.6778 PRESSURE: 364120 -41.289 -35.5985 -143.777 -175.36 -314.638 -358.218 -50.2408 -382.229 -491.248 GPRESSURE: 364120 9.32568 -58.6931 -199.826 -141.719 -323.113 -338.64 -131.683 -268.221 -455.656 PRESSAVG: 364120 -27.706 114.207 -41.2594 -11.8519 20.9209 -84.9488 14.2011 -88.948 155.912 GPRESSAVG: 364120 -23.0928 116.501 -31.7982 -5.93386 21.6395 -88.869 12.5153 -92.1504 151.059 TIMING: 364120 CPU: 1157.74, 0.0031247/step Wall: 1157.74, 0.0031247/step, 0.11794 hours remaining, 240.246094 MB of memory in use. ENERGY: 364120 4025.8505 20470.1533 14568.6607 235.7350 -203023.7802 2911.0242 114.7644 0.0000 52146.8929 -108550.6992 299.6889 -160697.5921 -108190.3669 298.9523 -282.3917 -256.4810 764415.6786 49.7088 49.8687 PRESSURE: 364160 -189.465 71.823 -108.94 -69.4812 -239.59 289.563 52.0259 211.754 526.432 GPRESSURE: 364160 -86.196 3.61332 8.95286 -98.5859 -174.525 200.249 -75.0919 197.544 462.804 PRESSAVG: 364160 -43.6096 70.0565 -74.8764 -72.3084 68.439 73.0563 54.5424 20.1786 -39.631 GPRESSAVG: 364160 -44.3163 69.5469 -74.8688 -85.6902 66.3172 76.158 53.5057 27.8188 -35.1402 TIMING: 364160 CPU: 1157.87, 0.00310348/step Wall: 1157.87, 0.00310348/step, 0.117105 hours remaining, 240.246094 MB of memory in use. ENERGY: 364160 4051.8242 20489.1710 14574.8919 262.6895 -203149.5063 3079.5621 112.9458 0.0000 52134.7559 -108443.6658 299.6192 -160578.4218 -108090.5831 300.0215 32.4592 67.3610 763669.7018 -4.9339 -4.3798 PRESSURE: 364200 -49.5142 100.95 -205.811 -4.93779 352.655 10.4538 -45.3369 -62.3651 -22.6722 GPRESSURE: 364200 -5.05286 175.709 -299.365 -65.5057 334.612 -7.60685 -68.3737 -136.565 12.5858 PRESSAVG: 364200 -17.1708 65.1588 -228.791 -63.9263 -72.0285 129.03 -60.9386 43.7545 62.2654 GPRESSAVG: 364200 -23.6265 65.5996 -224.579 -57.8371 -68.2129 129.079 -55.8768 36.1834 63.7968 TIMING: 364200 CPU: 1157.99, 0.00310345/step Wall: 1157.99, 0.00310345/step, 0.117069 hours remaining, 240.246094 MB of memory in use. ENERGY: 364200 4022.3118 20488.2926 14537.7682 249.9793 -202972.3522 3140.9432 116.7859 0.0000 51969.2667 -108447.0046 298.6681 -160416.2712 -108084.0115 299.5092 93.4896 114.0483 764544.9765 -8.9780 -9.3476 PRESSURE: 364240 -58.9916 185.714 -125.997 145.398 -168.104 484.451 -15.8176 385.217 418.395 GPRESSURE: 364240 43.9317 87.2434 -171.586 169.636 -100.724 515.842 -118.28 224.831 344.676 PRESSAVG: 364240 -96.6075 16.3877 -111.782 -46.8697 142.002 74.0911 19.9673 6.14701 -69.2104 GPRESSAVG: 364240 -95.4852 10.5274 -114.922 -40.5568 144.239 79.4086 17.0912 2.57561 -71.3025 TIMING: 364240 CPU: 1158.12, 0.00311049/step Wall: 1158.12, 0.00311049/step, 0.1173 hours remaining, 240.246094 MB of memory in use. ENERGY: 364240 4019.1294 20368.7414 14632.9522 252.8017 -202828.9388 2783.7866 112.5866 0.0000 52315.6615 -108343.2795 300.6588 -160658.9410 -107972.9855 299.7923 63.7664 95.9613 764951.9645 -7.9387 -7.5163 PRESSURE: 364280 -295.234 -29.8346 -128.312 -49.6978 236.842 -356.674 -90.5366 -432.723 -259.083 GPRESSURE: 364280 -233.169 -57.2181 -133.593 -5.38887 223.022 -386.241 -119.78 -227.369 -233.882 PRESSAVG: 364280 -143.893 17.8985 -74.5462 -9.6543 92.4962 145.322 -2.03694 40.2692 -24.2497 GPRESSAVG: 364280 -140.642 18.2143 -75.2905 -13.2574 83.3755 142.427 -1.74244 50.5042 -18.7615 TIMING: 364280 CPU: 1158.24, 0.00309795/step Wall: 1158.24, 0.00309795/step, 0.116793 hours remaining, 240.246094 MB of memory in use. ENERGY: 364280 3991.8124 20342.7319 14581.2208 246.3419 -203151.4740 3071.4577 109.5206 0.0000 52536.8126 -108271.5761 301.9298 -160808.3887 -107915.7650 300.1311 -105.8246 -81.3431 764345.7301 -25.2155 -25.3426 LDB: ============= START OF LOAD BALANCING ============== 1171.44 LDB: ============== END OF LOAD BALANCING =============== 1171.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1171.44 PRESSURE: 364320 -119.575 -7.256 -293.354 -26.917 -47.4292 192.396 -325.251 163.111 -249.258 GPRESSURE: 364320 -52.6791 11.5919 -319.141 -29.6653 -6.60076 245.939 -228.982 -24.1487 -246.894 PRESSAVG: 364320 -24.2849 113.093 -23.0276 90.1824 64.2759 -2.52467 -24.376 -52.6726 48.8052 GPRESSAVG: 364320 -26.0379 113.87 -23.5465 106.272 69.653 -2.4485 -24.1265 -60.9956 45.6818 TIMING: 364320 CPU: 1158.37, 0.00318211/step Wall: 1158.37, 0.00318211/step, 0.11993 hours remaining, 239.585938 MB of memory in use. ENERGY: 364320 3979.9622 20521.4680 14579.1761 241.6531 -202987.3163 2952.1241 107.6248 0.0000 52387.2826 -108218.0254 301.0704 -160605.3081 -107849.3519 300.4969 -138.7542 -102.0579 765300.3658 29.5987 29.7656 PRESSURE: 364360 -26.0258 53.0047 60.9079 42.1175 437.931 -319.869 -59.7398 -334.124 90.7944 GPRESSURE: 364360 -22.202 -48.5119 55.0376 -73.7251 485.084 -318.242 -47.8656 -234.72 106.367 PRESSAVG: 364360 -4.69514 -38.6738 27.2018 -55.281 87.181 -57.8779 -51.9818 -73.0861 -59.9412 GPRESSAVG: 364360 -5.64403 -31.1197 25.1325 -80.3122 91.4233 -61.0398 -43.7355 -61.7049 -62.3942 TIMING: 364360 CPU: 1158.49, 0.00310802/step Wall: 1158.49, 0.00310802/step, 0.117103 hours remaining, 239.585938 MB of memory in use. ENERGY: 364360 3929.1148 20616.8678 14527.7561 253.5751 -202650.0420 2948.6914 110.3995 0.0000 51971.9470 -108291.6904 298.6835 -160263.6374 -107937.2956 300.2100 167.5666 189.7495 764453.6375 7.5149 7.7950 LDB: ============= START OF LOAD BALANCING ============== 1171.75 LDB: Largest compute 7021 load 0.030076 is 15.3% of average load 0.196023 LDB: Average compute 0.004405 is 2.2% of average load 0.196023 LDB: TIME 1171.75 LOAD: AVG 0.196023 MAX 0.214626 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.992 MB LDB: TIME 1171.76 LOAD: AVG 0.196023 MAX 0.214626 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.992 MB LDB: TIME 1171.76 LOAD: AVG 0.196023 MAX 0.214626 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.992 MB LDB: ============== END OF LOAD BALANCING =============== 1171.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1171.76 PRESSURE: 364400 -145.333 -110.117 -28.0506 -89.9623 -127.852 238.815 -173.713 219.38 -299.868 GPRESSURE: 364400 -83.3943 -72.1929 35.34 18.336 -107.549 197.609 -243.194 59.0662 -306.278 PRESSAVG: 364400 -45.8215 -99.4925 4.77505 -83.8825 -31.2639 5.9732 -140.686 -10.4802 6.7389 GPRESSAVG: 364400 -42.3811 -100.138 -0.0185795 -76.491 -36.9411 11.5177 -144.911 -19.3994 8.66711 TIMING: 364400 CPU: 1158.63, 0.00340494/step Wall: 1158.63, 0.00340494/step, 0.128253 hours remaining, 239.164062 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: 364400 4016.9899 20534.0079 14520.0884 231.9860 -202595.9551 2542.4451 119.0178 0.0000 52289.8419 -108341.5781 300.5104 -160631.4200 -107983.7370 299.1029 -191.0176 -165.7402 764949.0532 -23.4488 -23.5517 PRESSURE: 364440 -54.8651 -180.25 132.51 -112.057 -42.5812 -362.306 22.549 -385.081 -63.4113 GPRESSURE: 364440 40.1297 -235.561 119.776 -135.644 -78.6316 -270.334 -28.2017 -275.584 -36.7076 PRESSAVG: 364440 -43.3066 -47.4392 139.653 -15.8115 15.7021 1.8682 15.1604 -31.5199 15.2628 GPRESSAVG: 364440 -43.03 -53.1089 142.02 -10.5735 20.2258 -4.4758 16.6838 -18.8446 11.6163 TIMING: 364440 CPU: 1158.75, 0.00310576/step Wall: 1158.75, 0.00310576/step, 0.116949 hours remaining, 239.234375 MB of memory in use. ENERGY: 364440 3961.2311 20474.1980 14623.3586 218.6395 -203121.3750 3053.2995 116.3887 0.0000 52311.1653 -108363.0942 300.6330 -160674.2596 -108002.0328 300.0461 -53.6192 -25.0698 764154.5083 -4.1139 -3.7293 PRESSURE: 364480 95.9907 -26.2483 38.1465 97.7378 -42.1926 -88.3221 -11.0526 -76.0118 -98.4446 GPRESSURE: 364480 97.2593 12.1904 -12.9802 46.3245 -3.12571 -116.407 60.7217 -77.6982 -65.3348 PRESSAVG: 364480 117.9 -37.7037 117.32 65.8592 -191.694 -93.3141 30.886 -97.2732 -28.8195 GPRESSAVG: 364480 113.137 -38.0275 122.072 66.3827 -190.843 -97.2687 34.2536 -114.099 -25.4246 TIMING: 364480 CPU: 1158.88, 0.00312134/step Wall: 1158.88, 0.00312134/step, 0.117501 hours remaining, 239.234375 MB of memory in use. ENERGY: 364480 4053.7654 20561.1589 14662.8019 243.2135 -202884.6558 2925.3979 125.2434 0.0000 52012.7642 -108300.3107 298.9181 -160313.0749 -107949.2680 299.9539 -14.8822 9.5996 764939.4743 -34.2045 -34.3767 PRESSURE: 364520 270.006 -111.582 147.447 31.0604 -66.3976 -101.669 114.06 -104.32 155.928 GPRESSURE: 364520 329.98 -91.2621 201.897 15.2678 -2.21549 -36.7525 115.223 -128.542 109.411 PRESSAVG: 364520 98.6713 -164.951 49.0253 -29.1362 -42.1064 -75.0249 7.88775 -83.5796 0.151184 GPRESSAVG: 364520 109.708 -161.34 50.2871 -33.2222 -49.6695 -68.9714 4.36266 -81.8002 -2.03541 TIMING: 364520 CPU: 1159, 0.00311146/step Wall: 1159, 0.00311147/step, 0.117095 hours remaining, 239.234375 MB of memory in use. ENERGY: 364520 3983.9849 20666.1347 14627.0831 239.7214 -203289.0301 3094.2537 122.2323 0.0000 52206.5617 -108349.0584 300.0318 -160555.6201 -107984.7815 299.9042 119.8456 145.7251 764225.4690 18.9054 19.3342 PRESSURE: 364560 102.912 -151.443 -154.407 -56.4963 299.338 -165.3 -181.483 -171.79 206.294 GPRESSURE: 364560 88.4972 -89.5694 -152.571 -120.767 339.908 -127.621 -362.836 -124.189 265.739 PRESSAVG: 364560 43.9411 -85.1499 -33.194 44.1462 -17.2554 -19.2672 -69.4178 -9.61664 -20.0224 GPRESSAVG: 364560 33.7889 -81.8536 -34.4908 47.099 -7.83941 -15.0214 -79.2384 -17.4421 -19.4138 TIMING: 364560 CPU: 1159.13, 0.00316269/step Wall: 1159.13, 0.00316269/step, 0.118987 hours remaining, 239.234375 MB of memory in use. ENERGY: 364560 3954.9900 20461.6966 14701.8519 250.5972 -203171.7219 3150.4772 121.3087 0.0000 52136.7765 -108394.0237 299.6308 -160530.8002 -108027.0211 300.2164 202.8481 231.3815 763232.4421 2.2211 2.1786 PRESSURE: 364600 79.2523 -36.0579 67.4565 -39.8053 30.4861 -137.286 44.4179 -168.051 -244.757 GPRESSURE: 364600 158.961 -34.2076 94.8795 -19.3485 5.0423 -63.654 -34.9511 -100.468 -217.711 PRESSAVG: 364600 19.7178 -66.6881 -63.7571 -17.0895 27.345 -6.15869 -80.794 -32.2165 -17.0983 GPRESSAVG: 364600 21.7642 -66.9873 -58.7477 -28.6997 24.2515 -7.85957 -81.265 -23.5019 -15.9151 TIMING: 364600 CPU: 1159.25, 0.0031333/step Wall: 1159.25, 0.0031333/step, 0.117847 hours remaining, 239.234375 MB of memory in use. ENERGY: 364600 4082.8705 20332.8991 14603.6840 228.8447 -202680.4307 2671.1008 115.5073 0.0000 52212.6599 -108432.8644 300.0669 -160645.5243 -108071.3208 299.6751 -45.0061 -17.9027 763267.1776 9.9882 10.0335 PRESSURE: 364640 -89.3513 -111.499 129.996 -189.152 -365.461 268.121 60.5674 183.988 261.139 GPRESSURE: 364640 -88.4999 -95.9136 43.3844 -149.468 -315.291 217.661 89.307 169.683 282.116 PRESSAVG: 364640 50.9846 -66.7924 29.1015 -116.297 16.9525 81.8008 -16.4211 41.0578 96.6449 GPRESSAVG: 364640 52.7751 -71.7462 13.6024 -108.108 14.5846 85.2209 1.86125 37.1268 97.3487 TIMING: 364640 CPU: 1159.38, 0.00313964/step Wall: 1159.38, 0.00313964/step, 0.11805 hours remaining, 239.234375 MB of memory in use. ENERGY: 364640 3940.8325 20548.7340 14699.8608 265.7800 -202902.0411 2787.5684 110.1246 0.0000 52135.9597 -108413.1810 299.6261 -160549.1408 -108046.4679 299.1930 -64.5577 -40.5584 764207.4175 54.8607 54.9028 PRESSURE: 364680 -269.766 176.288 -45.2637 92.3984 -211.552 -64.2338 -112.427 -198.16 366.22 GPRESSURE: 364680 -181.693 88.1982 -69.6066 143.324 -152.536 -31.744 -49.1267 -206.306 288.699 PRESSAVG: 364680 -8.82493 43.2664 146.432 -46.4398 -33.6739 39.5989 72.6493 -72.722 -67.61 GPRESSAVG: 364680 -11.8277 45.4116 146.708 -41.8374 -30.0427 30.8664 76.457 -64.2236 -69.8329 TIMING: 364680 CPU: 1159.51, 0.00314342/step Wall: 1159.51, 0.00314342/step, 0.118158 hours remaining, 239.234375 MB of memory in use. ENERGY: 364680 4002.3041 20379.6904 14674.8387 249.9975 -202504.0880 2746.1445 112.8149 0.0000 52049.5836 -108288.7143 299.1297 -160338.2979 -107928.0616 299.4223 -38.3659 -15.1766 765721.4079 -36.7029 -37.2344 PRESSURE: 364720 9.19786 -14.8917 -240.459 -46.4276 126.815 -117.203 -266.934 -220.423 -377.591 GPRESSURE: 364720 -35.3379 19.2907 -180.028 -25.9439 166.217 -152.567 -280.771 -215.528 -292.996 PRESSAVG: 364720 -78.5886 46.914 8.60644 -7.60238 33.6078 68.1078 -46.4757 -52.5963 -1.6926 GPRESSAVG: 364720 -81.151 50.4186 20.1162 -14.6643 29.073 75.8415 -59.8708 -56.8181 4.83523 TIMING: 364720 CPU: 1159.63, 0.0030921/step Wall: 1159.63, 0.0030921/step, 0.116194 hours remaining, 239.234375 MB of memory in use. ENERGY: 364720 4001.2838 20418.6179 14675.2030 237.5985 -202888.3226 2758.8629 115.7175 0.0000 52385.7901 -108295.2490 301.0619 -160681.0391 -107940.3951 299.4059 -80.5261 -54.0391 766168.6450 -15.5578 -15.7476 PRESSURE: 364760 -203.879 90.6154 -89.2891 115.983 26.9231 23.1779 -49.7242 43.0009 -485.75 GPRESSURE: 364760 -180.122 -94.7702 -87.139 123.116 93.5838 -5.22686 0.304816 -21.7247 -505.239 PRESSAVG: 364760 -100.687 -52.0615 -233.865 -50.361 91.906 29.0814 -222.732 -26.9857 -19.5362 GPRESSAVG: 364760 -101.69 -57.9932 -235.526 -38.8012 94.4259 23.928 -218.866 -13.5968 -21.7667 TIMING: 364760 CPU: 1159.75, 0.00312241/step Wall: 1159.75, 0.00312242/step, 0.117299 hours remaining, 239.234375 MB of memory in use. ENERGY: 364760 3980.3418 20480.4083 14629.2959 231.4962 -202805.8407 2855.6427 114.2100 0.0000 52135.2934 -108379.1523 299.6222 -160514.4458 -108022.0768 300.4036 -220.9020 -197.2592 765932.3419 -9.4390 -9.6770 PRESSURE: 364800 -120.551 -42.4201 -295.65 -4.33093 -47.7437 33.4367 -266.825 117.68 60.568 GPRESSURE: 364800 -101.702 62.0361 -253.707 59.4585 22.9369 -20.5506 -184.708 39.1379 45.526 PRESSAVG: 364800 -87.3892 -39.3832 24.4099 -5.00543 94.5439 -55.1292 64.9784 11.6852 57.6013 GPRESSAVG: 364800 -84.2774 -41.0033 29.846 -12.1466 96.4428 -54.7665 64.2146 -1.7084 52.1471 TIMING: 364800 CPU: 1159.88, 0.00313165/step Wall: 1159.88, 0.00313165/step, 0.117611 hours remaining, 239.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 364800 3949.7043 20428.9174 14670.7008 241.1894 -202981.0689 3072.3901 121.7065 0.0000 51985.6535 -108510.8069 298.7623 -160496.4604 -108150.4376 299.3423 -35.9090 -11.0798 766494.0415 21.5853 21.4375 PRESSURE: 364840 87.0019 250.668 -32.8693 256.81 86.073 -88.8103 -77.2262 -49.8701 464.091 GPRESSURE: 364840 133.015 205.041 -23.0727 145.625 117.573 3.86579 -66.395 50.2633 463.319 PRESSAVG: 364840 -127.285 -33.5575 6.32979 -8.34833 71.7144 -95.2691 -7.71002 -28.9574 19.2627 GPRESSAVG: 364840 -122.444 -27.406 -2.04888 -14.9892 71.2026 -86.3559 -2.09908 -22.5785 18.0398 TIMING: 364840 CPU: 1160, 0.00310243/step Wall: 1160, 0.00310243/step, 0.116479 hours remaining, 239.234375 MB of memory in use. ENERGY: 364840 3920.0480 20675.9203 14667.6621 250.3502 -203459.2341 3191.2480 113.1223 0.0000 52151.0613 -108489.8218 299.7129 -160640.8831 -108122.5350 299.7171 212.3885 237.9691 764475.1557 -12.1028 -11.0671 PRESSURE: 364880 -61.7353 -33.0483 60.1809 -91.1047 -80.6495 -22.2426 48.505 -21.1595 141.989 GPRESSURE: 364880 -95.1707 0.698883 99.1592 10.977 17.0148 -90.4873 -9.72829 0.512014 140.841 PRESSAVG: 364880 39.3451 19.9882 56.2966 -3.54901 61.2711 54.1215 24.1882 73.9155 22.6463 GPRESSAVG: 364880 42.5493 15.307 57.9888 -5.55422 56.2081 46.8553 24.3358 66.3166 22.9468 TIMING: 364880 CPU: 1160.13, 0.00310827/step Wall: 1160.13, 0.00310826/step, 0.116664 hours remaining, 239.234375 MB of memory in use. ENERGY: 364880 3998.2678 20583.9133 14548.3748 227.9878 -203186.0637 3063.8852 112.8118 0.0000 52155.6738 -108495.1491 299.7394 -160650.8228 -108135.9435 300.3931 -0.1320 20.8950 763993.4174 41.0875 40.5680 PRESSURE: 364920 -221.399 -25.8673 15.7762 -110.936 -162.337 32.7075 46.7687 -0.200412 47.4544 GPRESSURE: 364920 -219.374 -54.6977 56.2822 -63.3856 -147.134 104.603 74.8747 -0.464843 114.456 PRESSAVG: 364920 -109.666 6.95324 37.9121 -78.7958 149.719 58.1563 53.8224 39.2645 41.6177 GPRESSAVG: 364920 -115.954 10.1633 33.6538 -67.7643 151.916 58.7101 40.7512 49.9519 47.4481 TIMING: 364920 CPU: 1160.25, 0.0031244/step Wall: 1160.25, 0.0031244/step, 0.117234 hours remaining, 239.234375 MB of memory in use. ENERGY: 364920 3970.8917 20686.9281 14611.8028 249.8177 -203374.9929 3121.4149 117.1473 0.0000 52199.9044 -108417.0860 299.9936 -160616.9904 -108055.1641 299.9634 -112.0939 -84.0173 763644.1633 27.2236 27.8032 PRESSURE: 364960 291.669 22.6731 -8.2256 23.0809 -79.4036 -41.893 41.4493 -83.8789 -54.1604 GPRESSURE: 364960 257.828 50.4236 85.9446 112.656 1.48631 -70.3625 -83.8637 -99.2518 -21.8388 PRESSAVG: 364960 3.03153 7.32326 -8.41967 -30.3359 -38.3369 20.1055 29.4593 -4.37428 -28.0732 GPRESSAVG: 364960 3.32738 1.47026 -8.72486 -29.3796 -39.1192 15.2967 45.3699 -6.30587 -28.6109 TIMING: 364960 CPU: 1160.38, 0.00311792/step Wall: 1160.38, 0.00311792/step, 0.116956 hours remaining, 239.234375 MB of memory in use. ENERGY: 364960 3962.4088 20532.9049 14661.5161 260.2008 -202965.9755 3004.9610 116.5245 0.0000 51991.8226 -108435.6367 298.7977 -160427.4593 -108077.9898 299.4697 52.7018 79.1584 765150.6921 -21.1262 -21.4676 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: 365000 145.474 2.43873 -92.9424 6.33311 182.904 -139.728 -29.1028 -203.105 260.341 GPRESSURE: 365000 189.452 68.159 -52.1585 23.6713 254.453 -47.0999 25.4693 -113.986 224.958 PRESSAVG: 365000 65.6997 -48.4075 1.33304 -43.0268 106.816 -75.497 64.8438 -132.683 4.77494 GPRESSAVG: 365000 69.252 -33.2458 2.30004 -49.2504 112.981 -62.9478 54.7409 -139.288 -3.40191 TIMING: 365000 CPU: 1160.6, 0.00556441/step Wall: 1160.6, 0.00556441/step, 0.208665 hours remaining, 239.234375 MB of memory in use. ENERGY: 365000 3955.9233 20413.3633 14589.9840 242.8439 -203030.3232 2973.1232 114.5833 0.0000 52292.9059 -108447.5963 300.5280 -160740.5022 -108089.5572 299.5637 196.2395 222.9542 763317.3537 59.0970 59.6105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 PRESSURE: 365040 -379.739 105.369 -5.91362 116.69 -157.68 15.2449 21.7581 -53.6827 50.1437 GPRESSURE: 365040 -320.316 15.6434 -113.094 75.1604 -177.932 28.1869 -75.1476 4.58163 99.4198 PRESSAVG: 365040 14.0897 24.5001 -130.061 34.0165 48.7517 78.1991 -78.777 20.1302 -47.3803 GPRESSAVG: 365040 15.6419 19.0766 -127.161 31.2015 40.1184 59.2139 -68.8663 36.6811 -41.449 TIMING: 365040 CPU: 1160.74, 0.00355673/step Wall: 1160.74, 0.00355674/step, 0.133338 hours remaining, 239.234375 MB of memory in use. ENERGY: 365040 3987.1103 20717.2284 14641.2899 255.6272 -203066.3560 2968.5867 118.0110 0.0000 52073.1747 -108305.3278 299.2653 -160378.5025 -107949.7511 299.4770 -162.4252 -132.9426 764102.2820 5.1537 4.7704 PRESSURE: 365080 -150.93 0.908599 -55.6378 11.6578 -16.6306 188.362 -37.8892 155.55 -52.24 GPRESSURE: 365080 -136.141 111.938 -76.115 -17.5455 49.992 223.468 -16.5374 154.82 -58.0033 PRESSAVG: 365080 -108.107 9.97595 2.88057 16.1131 29.3438 78.3445 18.7275 14.4472 40.9901 GPRESSAVG: 365080 -116.307 -3.25276 -5.5778 24.5546 39.5157 96.2172 6.42415 -2.72204 40.2917 TIMING: 365080 CPU: 1160.87, 0.00313824/step Wall: 1160.87, 0.00313823/step, 0.117614 hours remaining, 239.234375 MB of memory in use. ENERGY: 365080 4004.4884 20659.7917 14645.1343 255.5012 -202812.3599 2845.7243 119.2744 0.0000 52045.0737 -108237.3719 299.1038 -160282.4456 -107878.7467 300.0043 -73.2668 -48.0507 764377.9225 -12.5911 -12.1666 PRESSURE: 365120 145.416 135.596 163.639 120.072 3.76564 142.747 114.612 160.481 -58.8149 GPRESSURE: 365120 142.396 87.8303 243.441 107.74 49.6732 46.7594 -66.4714 55.3567 -11.1963 PRESSAVG: 365120 49.9851 14.0451 84.6669 8.70196 48.5108 -3.0679 78.6052 -11.7922 -8.26498 GPRESSAVG: 365120 61.7017 25.5896 100.23 7.04422 38.3454 -9.05708 76.7575 -13.1829 -10.7493 TIMING: 365120 CPU: 1160.99, 0.00313851/step Wall: 1160.99, 0.00313852/step, 0.11759 hours remaining, 239.234375 MB of memory in use. ENERGY: 365120 3947.0634 20607.7896 14678.7716 256.8015 -202838.9557 2891.1697 113.0590 0.0000 52147.9194 -108196.3815 299.6948 -160344.3009 -107831.4254 299.7843 30.1223 60.2909 764691.3867 30.0770 29.7659 PRESSURE: 365160 -91.0419 -116.14 277.208 -127.882 43.4317 76.4906 172.122 171.673 220.025 GPRESSURE: 365160 -19.5813 13.6265 156.097 -85.7422 75.2284 83.2367 144.332 189.38 188.991 PRESSAVG: 365160 4.13568 -0.173259 96.5555 -14.6591 -43.146 2.33373 23.0644 62.0119 -53.0229 GPRESSAVG: 365160 -3.09642 -1.71001 94.0119 -18.8434 -40.9988 -0.284943 27.1784 67.7639 -48.8756 TIMING: 365160 CPU: 1161.12, 0.00309534/step Wall: 1161.12, 0.00309534/step, 0.115938 hours remaining, 239.234375 MB of memory in use. ENERGY: 365160 3930.8825 20536.7265 14646.6904 238.5161 -202582.2861 2799.2491 109.8688 0.0000 52065.2339 -108255.1189 299.2196 -160320.3528 -107891.2640 299.3379 57.4716 81.5459 764927.3984 -30.6777 -30.9903 PRESSURE: 365200 -90.7275 -97.7114 -35.4458 -102.141 115.714 -151.685 -151.397 -62.7875 -152.877 GPRESSURE: 365200 -78.2648 -74.5252 -74.251 -91.4219 139.286 -235.56 -202.399 15.8648 -117.233 PRESSAVG: 365200 -109.699 -59.368 65.6152 -63.5193 135.729 -21.0531 -50.1763 86.4489 -80.9012 GPRESSAVG: 365200 -116.435 -54.8639 66.9173 -59.4892 143.234 -14.6515 -42.7769 94.3727 -83.5916 TIMING: 365200 CPU: 1161.24, 0.00313083/step Wall: 1161.24, 0.00313083/step, 0.117232 hours remaining, 239.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 365200 3918.1912 20546.8663 14703.3080 254.3235 -202680.7912 2796.0419 105.9285 0.0000 52001.5728 -108354.5590 298.8538 -160356.1318 -107979.9892 299.4738 -42.6302 -18.7372 764457.4985 -18.2902 -18.9310 PRESSURE: 365240 -168.806 -171.107 163.702 -186.915 142.308 -53.1315 59.2974 -47.2222 354.32 GPRESSURE: 365240 -112.441 -143.076 171.799 -313.015 147.781 -41.7877 78.6687 -0.0827343 371.263 PRESSAVG: 365240 42.2056 -98.4566 139.389 -109.816 63.8218 -42.9538 25.3432 -2.54872 17.4557 GPRESSAVG: 365240 48.4659 -96.7624 135.222 -111.483 57.655 -42.053 19.8348 -11.6549 19.5826 TIMING: 365240 CPU: 1161.37, 0.00312185/step Wall: 1161.37, 0.00312185/step, 0.116861 hours remaining, 239.234375 MB of memory in use. ENERGY: 365240 3953.7492 20648.2791 14612.6891 243.8655 -203176.2050 3167.5775 111.2247 0.0000 52116.4112 -108322.4087 299.5137 -160438.8199 -107947.0792 299.2071 109.2738 135.5346 763574.3949 41.1610 41.9012 PRESSURE: 365280 94.5265 122.315 -236.303 93.3903 131.9 223.957 -284.851 215.642 116.965 GPRESSURE: 365280 102.744 63.916 -214.374 41.4074 184.806 165.798 -245.21 139.268 132.736 PRESSAVG: 365280 -52.9032 22.0457 17.8833 -3.53743 82.5365 62.3357 -54.8359 52.4246 29.3051 GPRESSAVG: 365280 -53.6536 16.8969 20.1175 -6.11299 84.2347 64.6118 -50.5647 47.6381 27.6065 TIMING: 365280 CPU: 1161.49, 0.00311308/step Wall: 1161.49, 0.00311308/step, 0.116498 hours remaining, 239.234375 MB of memory in use. ENERGY: 365280 3966.7671 20342.4645 14727.9449 251.7229 -202885.0726 2790.2303 118.4954 0.0000 52250.1234 -108437.3242 300.2822 -160687.4476 -108073.1918 299.6075 114.4637 140.0956 764469.3619 19.6461 19.3959 PRESSURE: 365320 -2.20213 -107.406 -134.859 -125.363 -46.4471 -42.5995 -114.686 -19.078 409.027 GPRESSURE: 365320 -45.0569 -108.413 -65.5871 -115.143 58.413 -64.7579 -187.983 102.928 445.921 PRESSAVG: 365320 72.3215 -80.3629 -26.4394 -109.582 -71.8053 99.365 -29.2494 103.525 15.1226 GPRESSAVG: 365320 74.2114 -78.0012 -28.6648 -110.029 -75.6534 89.3405 -34.8323 109.996 17.1362 TIMING: 365320 CPU: 1161.62, 0.00313448/step Wall: 1161.62, 0.00313448/step, 0.117264 hours remaining, 239.234375 MB of memory in use. ENERGY: 365320 3993.5637 20625.5689 14695.2261 260.4137 -203595.0181 3380.2150 115.6948 0.0000 51996.7648 -108527.5711 298.8261 -160524.3358 -108156.8307 298.9614 120.1260 153.0922 763901.7010 5.2129 5.2314 PRESSURE: 365360 142.128 -109.625 -120.582 -98.8794 -27.3833 -62.4714 -132.817 18.7575 -108.768 GPRESSURE: 365360 147.228 -36.4925 -64.9679 -21.9421 29.7946 -122.638 -154.582 -61.9346 -122.837 PRESSAVG: 365360 -77.4042 -15.7204 -58.4721 -19.9562 2.52524 -74.78 -51.7563 -21.9665 -6.09034 GPRESSAVG: 365360 -81.7286 -16.5147 -57.2249 -18.8698 8.2693 -73.6311 -52.8815 -25.9092 -8.36342 TIMING: 365360 CPU: 1161.74, 0.00317274/step Wall: 1161.74, 0.00317274/step, 0.11866 hours remaining, 239.234375 MB of memory in use. ENERGY: 365360 3921.0155 20613.6282 14652.5997 249.7084 -202870.0320 2883.8036 103.2574 0.0000 51928.7296 -108517.2896 298.4351 -160446.0192 -108159.2408 299.1900 1.9923 18.0619 766108.6231 -26.9898 -27.2743 PRESSURE: 365400 43.7624 66.1574 259.318 47.3777 -15.3276 -133.869 207.039 -24.6615 330.444 GPRESSURE: 365400 -0.808884 16.0659 253.124 41.9064 37.8381 -95.894 191.943 60.2806 406.039 PRESSAVG: 365400 -97.0786 -51.0822 -8.90699 -51.2811 14.6605 -101.241 -52.3055 4.7445 46.5866 GPRESSAVG: 365400 -89.7899 -52.8739 -7.8548 -40.3419 4.05581 -99.1571 -54.5557 5.8381 52.1917 TIMING: 365400 CPU: 1161.87, 0.00311082/step Wall: 1161.87, 0.00311082/step, 0.11631 hours remaining, 239.234375 MB of memory in use. ENERGY: 365400 3964.5000 20617.3401 14641.6569 259.3324 -203443.8591 3148.7691 104.4641 0.0000 52211.1565 -108496.6399 300.0582 -160707.7964 -108122.5203 299.1799 119.6261 147.6893 765729.9470 -11.9438 -11.1808 PRESSURE: 365440 -425.166 -82.6185 -28.4146 -149.033 -8.1084 -52.361 -90.943 31.7313 -204.922 GPRESSURE: 365440 -417.008 -65.6117 -116.984 -161.564 27.2202 -71.5035 -18.376 48.6559 -181.05 PRESSAVG: 365440 -155.537 -148.681 98.4812 -186.183 58.9374 -99.4382 37.6718 -0.675423 -59.5432 GPRESSAVG: 365440 -165.465 -155.605 98.0099 -190.618 69.4619 -100.927 48.579 -0.138747 -59.1898 TIMING: 365440 CPU: 1161.99, 0.00314658/step Wall: 1161.99, 0.00314658/step, 0.117612 hours remaining, 239.234375 MB of memory in use. ENERGY: 365440 3891.7403 20626.7174 14660.6359 242.6219 -202570.8331 2737.9350 108.5273 0.0000 51762.0400 -108540.6154 297.4772 -160302.6554 -108168.9411 298.3429 -212.7323 -190.2791 767460.4372 -52.0475 -51.7308 PRESSURE: 365480 -256.58 -176.119 84.4654 -247.231 0.110389 64.4767 119.676 82.9352 -79.8612 GPRESSURE: 365480 -253.983 -195.658 141.13 -182.694 29.06 31.4523 89.541 31.5486 -17.6201 PRESSAVG: 365480 -65.9941 13.5683 -5.77903 -54.6707 33.2218 -48.3363 -18.9066 4.36303 -56.4233 GPRESSAVG: 365480 -60.0214 18.7306 -11.5909 -56.9558 28.1245 -50.1386 -15.5776 16.9877 -58.7996 TIMING: 365480 CPU: 1162.12, 0.00311671/step Wall: 1162.12, 0.00311671/step, 0.116461 hours remaining, 239.234375 MB of memory in use. ENERGY: 365480 4005.2319 20518.2168 14644.5731 232.1682 -202946.0584 2880.0275 102.5397 0.0000 52042.2612 -108521.0400 299.0876 -160563.3012 -108166.3539 298.7329 -112.1103 -80.8477 765784.4470 -29.7319 -30.2322 PRESSURE: 365520 -555.161 101.333 -94.2156 32.6448 -77.4986 -0.094616 -41.1804 -1.16688 -476.887 GPRESSURE: 365520 -589.916 19.8975 -1.85265 162.975 -94.6181 -64.4983 -45.1438 -130.616 -347.858 PRESSAVG: 365520 -8.40745 86.1265 59.911 7.51239 -100.791 -83.9677 106.977 -82.9568 79.1826 GPRESSAVG: 365520 -9.17498 76.4395 65.4673 5.72504 -96.431 -82.9275 86.8229 -95.7643 75.4785 TIMING: 365520 CPU: 1162.24, 0.00311512/step Wall: 1162.24, 0.00311512/step, 0.116367 hours remaining, 239.234375 MB of memory in use. ENERGY: 365520 4049.4883 20554.7408 14603.8530 262.0812 -202817.3061 2615.4338 115.9344 0.0000 52055.7447 -108560.0299 299.1651 -160615.7746 -108196.8323 298.9081 -369.8488 -344.1306 766916.1925 -10.0052 -10.0425 PRESSURE: 365560 -123.284 47.7943 -7.05313 23.1205 -82.5755 -392.142 10.3318 -450.189 -173.817 GPRESSURE: 365560 -156.859 79.1482 59.9731 -3.61758 4.65185 -419.876 -82.2603 -305.168 -148.42 PRESSAVG: 365560 -103.246 -21.1553 18.4294 -70.4524 53.6472 -179.48 57.1205 -214.127 2.11413 GPRESSAVG: 365560 -108.958 -7.73817 16.7269 -69.1887 55.3563 -178.633 66.8697 -211.365 7.09901 TIMING: 365560 CPU: 1162.37, 0.00310057/step Wall: 1162.37, 0.00310057/step, 0.115789 hours remaining, 239.234375 MB of memory in use. ENERGY: 365560 4008.2569 20648.8796 14675.7958 240.0869 -202884.5430 3030.0700 116.3952 0.0000 51621.7779 -108543.2807 296.6711 -160165.0586 -108183.3183 298.5797 -126.5590 -100.2089 766172.4843 -15.8284 -15.5008 PRESSURE: 365600 -104.209 38.2022 168.455 85.1873 -175.78 198.075 187.405 138.306 -283.824 GPRESSURE: 365600 -109.455 58.5722 90.1208 85.5829 -157.907 200.731 110.488 38.596 -211.737 PRESSAVG: 365600 15.0714 -8.84 44.5471 5.7268 67.3164 -167.056 52.4734 -226.023 -33.3488 GPRESSAVG: 365600 20.0648 -1.19199 37.7003 -5.55634 64.8178 -164.836 55.7177 -232.301 -34.9482 TIMING: 365600 CPU: 1162.49, 0.00312817/step Wall: 1162.49, 0.00312817/step, 0.116785 hours remaining, 239.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 365600 3927.8878 20539.9419 14656.2560 257.2160 -202831.5562 2890.1769 109.7207 0.0000 51852.2361 -108598.1209 297.9955 -160450.3570 -108236.8921 298.7091 -187.9378 -159.6998 765735.6460 16.3464 16.6448 PRESSURE: 365640 -225.208 -53.3786 -106.444 -15.6883 -134.13 -262.893 -63.5278 -274.179 264.994 GPRESSURE: 365640 -164.974 -130.251 -52.1164 43.3802 -97.9309 -242.06 10.4132 -208.693 250.97 PRESSAVG: 365640 -142.443 -60.2834 18.2547 -10.4353 96.9603 -102.292 46.866 -129.526 -13.671 GPRESSAVG: 365640 -139.436 -65.0469 29.2388 -5.39001 100.803 -108.846 51.7907 -117.688 -21.0165 TIMING: 365640 CPU: 1162.62, 0.00312915/step Wall: 1162.62, 0.00312915/step, 0.116787 hours remaining, 239.234375 MB of memory in use. ENERGY: 365640 3907.7809 20342.6084 14694.5913 260.4688 -202953.6799 2897.9324 117.0697 0.0000 52015.1519 -108718.0765 298.9318 -160733.2284 -108354.5055 298.7463 -31.4476 -3.9783 765086.2234 -19.7178 -19.8833 PRESSURE: 365680 321.964 -64.4851 88.1734 -39.8768 227.233 -80.7917 111.547 -45.9713 -79.1882 GPRESSURE: 365680 344.695 -109.595 153.286 -35.2933 243.065 -86.8234 57.4258 -79.4038 -18.1506 PRESSAVG: 365680 -69.0958 -1.38864 -0.733183 21.5175 47.8572 -24.0113 35.818 -19.3315 -27.1437 GPRESSAVG: 365680 -69.407 -15.7273 -10.4077 30.2592 40.9185 -15.9445 30.4021 -33.1799 -17.4622 TIMING: 365680 CPU: 1162.74, 0.00312866/step Wall: 1162.74, 0.00312866/step, 0.116734 hours remaining, 239.234375 MB of memory in use. ENERGY: 365680 3995.0387 20319.5583 14632.7899 269.8050 -203233.8629 3140.9467 114.7309 0.0000 52072.9216 -108688.0719 299.2638 -160760.9935 -108322.7402 298.4877 156.6696 189.8700 765074.8331 -16.1274 -15.3169 PRESSURE: 365720 279.202 -48.909 -95.5193 -49.7642 350.614 315.089 -88.1122 438.265 153.788 GPRESSURE: 365720 326.276 -33.193 -0.616757 56.0996 340.855 340.932 -253.977 384.731 178.993 PRESSAVG: 365720 24.0827 -147.467 14.1445 -133.947 49.9928 -0.482764 31.9472 82.9787 -27.2082 GPRESSAVG: 365720 20.2304 -137.392 22.3986 -135.961 52.7782 -7.74578 26.4668 94.7414 -26.0837 TIMING: 365720 CPU: 1162.87, 0.00311278/step Wall: 1162.87, 0.00311277/step, 0.116106 hours remaining, 239.234375 MB of memory in use. ENERGY: 365720 4026.2093 20417.3354 14644.1386 216.4915 -203442.1761 3362.3446 110.4672 0.0000 52044.7848 -108620.4048 299.1021 -160665.1895 -108258.6194 298.8695 261.2015 282.0411 764881.1148 15.6224 15.6416 PRESSURE: 365760 285.39 238.311 51.565 221.307 -239.771 -248.515 46.6713 -140.504 -14.2081 GPRESSURE: 365760 310.189 161.012 -13.9172 171.991 -178.841 -216.242 0.523944 -72.7103 -25.8011 PRESSAVG: 365760 -33.6425 93.173 19.2199 82.8789 -108.541 -131.465 15.4201 -5.77055 65.2583 GPRESSAVG: 365760 -26.3401 86.1649 14.5101 84.1575 -108.913 -129.7 23.7041 6.68647 59.1155 TIMING: 365760 CPU: 1162.99, 0.00312908/step Wall: 1162.99, 0.00312908/step, 0.11668 hours remaining, 239.234375 MB of memory in use. ENERGY: 365760 3925.1182 20277.3818 14602.4347 227.9299 -203140.1792 3190.6116 105.5938 0.0000 52226.1441 -108584.9651 300.1444 -160811.1092 -108220.9921 299.0159 10.4704 35.1822 765521.5755 -25.6417 -25.3793 PRESSURE: 365800 -256.311 -114.353 3.59121 -125.108 -477.581 -153.47 -7.52962 -138.846 -307.841 GPRESSURE: 365800 -219.452 -33.3817 -49.1873 -124.558 -383.434 -167.294 105.909 -23.4704 -362.792 PRESSAVG: 365800 -33.9198 57.0628 -35.9159 40.3201 -32.1135 -21.8766 -39.2389 37.1832 -77.7241 GPRESSAVG: 365800 -36.4396 61.1144 -39.0226 31.4575 -25.7297 -26.3919 -33.0632 25.5673 -79.7693 TIMING: 365800 CPU: 1163.12, 0.00310266/step Wall: 1163.12, 0.00310265/step, 0.11566 hours remaining, 239.234375 MB of memory in use. ENERGY: 365800 3976.7647 20384.8115 14677.7179 258.7073 -202817.5104 2765.5438 118.5990 0.0000 51987.8490 -108647.5171 298.7749 -160635.3661 -108281.6668 299.1661 -347.2445 -321.8928 767064.8575 -47.9192 -47.3128 PRESSURE: 365840 -120.992 -64.3147 -59.9606 -79.3825 87.4898 99.8552 -126.802 77.4043 -443.687 GPRESSURE: 365840 -78.1476 -128.345 -21.4172 -131.152 94.655 80.4951 -80.4211 -28.9873 -400.368 PRESSAVG: 365840 -82.3792 72.5523 92.7769 56.5228 102.49 -37.4954 43.5776 -54.6898 9.493 GPRESSAVG: 365840 -80.3826 77.6162 98.5271 54.3401 96.3874 -30.9814 35.3002 -62.3835 12.3313 TIMING: 365840 CPU: 1163.24, 0.00310064/step Wall: 1163.24, 0.00310064/step, 0.115551 hours remaining, 239.234375 MB of memory in use. ENERGY: 365840 3890.0414 20522.8769 14622.0752 253.8830 -203066.8018 3048.0485 121.2626 0.0000 52075.8588 -108532.7554 299.2807 -160608.6141 -108156.0011 298.6476 -159.0629 -127.9536 765541.9122 9.8678 9.4454 PRESSURE: 365880 201.132 -214.138 -43.4198 -212.854 -170.756 -181.732 -79.1082 -229.452 60.4142 GPRESSURE: 365880 156.39 -158.819 -138.274 -216.755 -26.4496 -96.5405 -111.258 -188.108 6.64847 PRESSAVG: 365880 -27.0537 -98.8342 -39.1761 -108.443 -17.3852 -55.5612 -88.5633 -93.1943 20.5246 GPRESSAVG: 365880 -30.9845 -105.134 -37.0493 -102.409 -13.7391 -55.7359 -96.0935 -80.822 20.3665 TIMING: 365880 CPU: 1163.37, 0.00309596/step Wall: 1163.37, 0.00309596/step, 0.115342 hours remaining, 239.234375 MB of memory in use. ENERGY: 365880 4020.1092 20560.2393 14693.2283 238.5890 -203553.2599 3221.6646 109.5084 0.0000 52226.7500 -108483.1712 300.1478 -160709.9212 -108115.8878 298.7611 30.2635 45.5295 765193.6291 -7.9715 -8.1191 PRESSURE: 365920 29.7627 -47.3873 108.797 -18.7607 211.664 -102.839 76.4207 -118.462 176.314 GPRESSURE: 365920 130.259 -76.1658 85.6622 17.5664 163.923 -100.009 41.833 -153.682 197.25 PRESSAVG: 365920 -3.04551 -31.7056 -81.9656 -18.5328 17.7584 -41.9636 -110.145 -69.0377 -35.5723 GPRESSAVG: 365920 0.709042 -28.2694 -87.1765 -23.0199 10.728 -37.8497 -99.4328 -75.6982 -32.321 TIMING: 365920 CPU: 1163.49, 0.00312028/step Wall: 1163.49, 0.00312028/step, 0.116213 hours remaining, 239.234375 MB of memory in use. ENERGY: 365920 4013.9905 20594.6782 14688.4836 264.5678 -203075.2746 2975.9309 99.8209 0.0000 52041.8474 -108395.9554 299.0852 -160437.8027 -108027.8397 299.5706 139.2470 163.8110 766536.5157 -6.9532 -6.9613 PRESSURE: 365960 162.783 -95.3863 -3.07156 -17.2258 37.9806 -108.302 -59.4654 -92.0455 401.088 GPRESSURE: 365960 130.426 -55.0113 -29.8373 -24.2434 93.7394 -179.233 48.7602 -26.57 451.522 PRESSAVG: 365960 -51.0341 -135.497 7.10156 -84.6934 -36.4946 -107.473 -41.7611 -96.7679 16.6653 GPRESSAVG: 365960 -47.2076 -139.233 10.5126 -75.8576 -34.9285 -116.217 -43.7525 -97.4964 12.5703 TIMING: 365960 CPU: 1163.62, 0.00313901/step Wall: 1163.62, 0.00313901/step, 0.116876 hours remaining, 239.234375 MB of memory in use. ENERGY: 365960 3927.7676 20644.7324 14666.3593 240.1279 -203072.1994 3086.6559 108.6226 0.0000 51976.2916 -108421.6421 298.7085 -160397.9337 -108063.9712 299.0847 200.6172 225.2290 765922.2250 -23.6211 -23.1886 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 366000 WRITING COORDINATES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART COORDINATES PRESSURE: 366000 14.1367 56.0168 106.437 159.728 -64.0926 138.083 52.2474 129.85 -186.488 GPRESSURE: 366000 -8.06042 -30.2734 129.041 209.869 23.9279 107.566 -23.3247 109.512 -162.479 PRESSAVG: 366000 67.9311 -25.783 48.8082 71.8942 1.02541 27.5343 -17.6596 27.8744 -33.6312 GPRESSAVG: 366000 53.535 -23.818 49.3533 65.8033 10.3263 39.2919 -23.7179 28.2129 -31.3478 TIMING: 366000 CPU: 1163.81, 0.00475119/step Wall: 1163.81, 0.00475119/step, 0.17685 hours remaining, 239.359375 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: 366000 4045.1830 20511.2957 14613.2427 239.8019 -203340.3645 3254.0600 106.8081 0.0000 52250.4983 -108319.4748 300.2843 -160569.9731 -107951.9481 299.8640 -78.8148 -48.8707 765496.2185 11.7751 10.8378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 366000 WRITING VELOCITIES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366040 -277.941 -130.105 21.2131 -99.6385 206.666 -154.954 12.5803 -209.613 215.252 GPRESSURE: 366040 -147.482 -5.94355 55.6849 -168.309 173.08 -140.222 -101.932 -261.756 190.422 PRESSAVG: 366040 -41.783 -43.4868 -40.8663 20.959 34.8419 -42.3713 -65.6444 -65.997 81.5086 GPRESSAVG: 366040 -35.0839 -44.9719 -46.1611 23.5686 31.2864 -46.3912 -60.345 -61.2787 79.7313 TIMING: 366040 CPU: 1163.97, 0.00410957/step Wall: 1163.97, 0.00410957/step, 0.152922 hours remaining, 239.359375 MB of memory in use. ENERGY: 366040 4008.8221 20554.7069 14654.6966 249.7031 -203726.8975 3509.7025 108.7860 0.0000 52317.6600 -108322.8205 300.6703 -160640.4805 -107964.2274 299.9454 47.9924 72.0068 763594.1479 24.8558 25.3113 PRESSURE: 366080 49.9929 14.3016 6.63265 -14.359 -232.6 2.98513 16.1346 -161.114 2.63342 GPRESSURE: 366080 56.5638 -19.4839 2.604 10.1361 -267.135 -56.6076 55.3392 -118.686 86.6554 PRESSAVG: 366080 -24.928 -104.329 81.9648 -95.1507 -56.3616 7.73792 89.4906 -108.539 21.5375 GPRESSAVG: 366080 -27.9218 -97.5149 86.08 -95.3493 -58.1148 3.09556 92.0653 -115.594 24.0456 TIMING: 366080 CPU: 1164.1, 0.00313399/step Wall: 1164.1, 0.00313399/step, 0.116584 hours remaining, 239.359375 MB of memory in use. ENERGY: 366080 4037.9008 20652.0924 14667.1137 231.1588 -203365.6557 2946.4383 122.8330 0.0000 52460.2836 -108247.8351 301.4900 -160708.1187 -107884.7012 300.7114 -59.9912 -41.3053 765358.6006 -19.9174 -20.6637 PRESSURE: 366120 -292.98 3.42504 213.574 -133.449 351.968 -48.4193 168.645 -114.146 -70.3015 GPRESSURE: 366120 -145.16 101.617 219.197 -172.39 326.275 -97.8286 138.536 -193.87 -79.8006 PRESSAVG: 366120 -44.6838 15.517 30.8118 -74.0801 89.6524 -8.27292 11.7813 -133.96 18.8815 GPRESSAVG: 366120 -45.5741 12.6209 28.1643 -76.875 92.6337 -1.94328 7.78279 -131.951 18.5341 TIMING: 366120 CPU: 1164.22, 0.00311104/step Wall: 1164.22, 0.00311105/step, 0.115696 hours remaining, 239.359375 MB of memory in use. ENERGY: 366120 4042.5063 20417.9756 14593.4464 236.6272 -203067.0875 3141.6002 128.9918 0.0000 52329.2573 -108176.6825 300.7370 -160505.9398 -107811.2145 300.2407 -3.7712 33.7717 765112.6945 21.2834 21.8646 PRESSURE: 366160 32.9314 141.573 128.821 -25.1102 394.505 -157.813 51.4801 -156.942 -234.202 GPRESSURE: 366160 41.9304 54.2754 219.502 -31.0998 390.694 -146.441 111.978 -224.857 -167.619 PRESSAVG: 366160 -25.5732 84.9308 119.923 -72.5225 139.766 9.27879 56.8103 -29.0817 -31.9258 GPRESSAVG: 366160 -18.9947 92.2313 118.46 -77.8888 130.62 7.94445 61.6295 -33.6344 -31.6649 TIMING: 366160 CPU: 1164.34, 0.00310861/step Wall: 1164.34, 0.00310861/step, 0.115571 hours remaining, 239.359375 MB of memory in use. ENERGY: 366160 4034.5049 20474.2091 14602.5254 248.2871 -203182.6650 3173.9444 123.3661 0.0000 52368.6753 -108157.1527 300.9635 -160525.8280 -107795.8100 300.7065 64.4115 88.3351 764469.6476 27.4225 26.6535 PRESSURE: 366200 -330.952 184.562 90.1465 59.3997 -42.7251 -79.2322 -17.1146 7.04483 -153.827 GPRESSURE: 366200 -277.491 158.577 60.9336 139.528 36.7326 -105.561 -88.2832 65.3457 -202.362 PRESSAVG: 366200 -103.941 94.1897 73.4973 -60.2174 163.424 -55.909 -10.9066 -8.21143 31.4712 GPRESSAVG: 366200 -112.343 85.274 74.6213 -49.6974 169.942 -63.7805 -9.93034 3.31685 32.8813 TIMING: 366200 CPU: 1164.47, 0.00311705/step Wall: 1164.47, 0.00311706/step, 0.115851 hours remaining, 239.359375 MB of memory in use. ENERGY: 366200 4056.3299 20727.0794 14580.8323 232.8236 -202763.8299 2870.8364 118.5534 0.0000 52084.9296 -108092.4454 299.3328 -160177.3750 -107729.6454 300.1467 -175.8348 -147.7069 764783.5077 30.3180 30.1602 PRESSURE: 366240 -105.47 -267.037 -54.1111 -323.396 -39.649 47.0677 -101.127 92.0568 33.9716 GPRESSURE: 366240 -177.776 -284.687 39.177 -408.737 35.0544 -27.4447 39.0481 122.732 104.177 PRESSAVG: 366240 -75.4592 76.2007 121.069 -8.32783 110.701 -1.05719 33.5092 63.7303 -18.61 GPRESSAVG: 366240 -73.2995 69.8336 125.113 -1.08714 108.448 -4.57877 31.5885 54.8718 -17.7224 TIMING: 366240 CPU: 1164.59, 0.00313435/step Wall: 1164.59, 0.00313435/step, 0.116458 hours remaining, 239.359375 MB of memory in use. ENERGY: 366240 4102.7735 20634.9482 14637.4466 259.9149 -202869.0407 2856.3435 118.5084 0.0000 52101.1406 -108157.9651 299.4260 -160259.1056 -107800.6055 299.9694 -37.0493 -12.8481 764854.1336 5.5440 5.8086 PRESSURE: 366280 227.169 6.70372 50.8685 -12.0771 -70.6994 -52.2463 50.5306 -89.9782 -20.4184 GPRESSURE: 366280 304.381 9.33594 -7.65555 -101.027 -61.7363 -47.166 -42.6502 -41.1907 -24.1185 PRESSAVG: 366280 107.785 -96.3422 -14.2453 -129.923 -64.6593 -51.1674 -23.6909 -45.442 -92.8363 GPRESSAVG: 366280 100.75 -99.5275 -22.1665 -134.891 -60.1716 -29.4269 -26.9497 -46.7183 -90.0894 TIMING: 366280 CPU: 1164.72, 0.00311867/step Wall: 1164.72, 0.00311867/step, 0.115841 hours remaining, 239.359375 MB of memory in use. ENERGY: 366280 4030.0595 20606.8524 14643.0808 244.6308 -203132.6893 3028.0837 115.7311 0.0000 52339.9930 -108124.2581 300.7987 -160464.2511 -107750.0987 300.0621 45.3503 72.8419 763884.7241 -16.5703 -16.5036 PRESSURE: 366320 -15.8844 -56.8094 -325.467 -21.5515 -6.21015 -193.156 -312.5 -296.592 -18.182 GPRESSURE: 366320 47.9857 103.346 -312.191 55.6251 -18.5313 -211.073 -293.619 -339.346 19.0556 PRESSAVG: 366320 3.57943 -10.7904 -94.5391 -0.163414 35.7097 67.7633 -92.8908 -20.765 -33.5638 GPRESSAVG: 366320 6.86056 -0.372004 -95.4614 1.30323 29.1255 53.3178 -92.7879 -13.1308 -29.8752 TIMING: 366320 CPU: 1164.84, 0.00313308/step Wall: 1164.84, 0.00313308/step, 0.116342 hours remaining, 239.359375 MB of memory in use. ENERGY: 366320 4058.1584 20554.6046 14626.1024 237.9501 -202815.3181 2971.6044 116.4623 0.0000 52073.5924 -108176.8436 299.2677 -160250.4360 -107810.2199 299.9126 -13.4255 16.1700 764783.3005 1.9085 2.0369 PRESSURE: 366360 -52.6686 -131.648 -18.915 -112.466 -14.2473 51.6246 65.6975 -71.0762 -137.764 GPRESSURE: 366360 -137.237 -163.435 -34.0769 -226.669 109.899 23.8426 -34.7 41.1403 -95.2065 PRESSAVG: 366360 -35.7719 -17.5234 -242.679 10.7664 61.2853 61.8078 -187.477 -54.1258 82.7861 GPRESSAVG: 366360 -31.4508 -19.7638 -238.992 -3.11408 67.523 69.9378 -183.093 -55.1301 70.47 TIMING: 366360 CPU: 1164.97, 0.00315764/step Wall: 1164.97, 0.00315764/step, 0.117219 hours remaining, 239.359375 MB of memory in use. ENERGY: 366360 4042.0107 20534.9591 14612.7936 253.0900 -202760.2270 2860.1430 121.5149 0.0000 52171.9829 -108163.7329 299.8331 -160335.7157 -107796.4576 299.7548 -68.2266 -40.8482 765208.4187 36.0998 35.5141 PRESSURE: 366400 -324.431 -158.984 -59.8647 -161.865 151.591 251.039 18.5472 171.101 -57.2566 GPRESSURE: 366400 -154.327 -90.4294 -130.238 -138.27 64.6338 215.662 -25.9723 158.331 -67.1921 PRESSAVG: 366400 -117.629 -16.1515 -121.834 -9.83835 141.882 62.8882 -33.9738 -38.1662 -2.88231 GPRESSAVG: 366400 -117.349 -18.9611 -120.208 1.39496 139.644 56.3424 -37.5875 -43.5525 0.29507 TIMING: 366400 CPU: 1165.1, 0.00312887/step Wall: 1165.1, 0.00312886/step, 0.116116 hours remaining, 239.359375 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: 366400 4061.7914 20698.8527 14632.5376 222.9884 -203076.3756 3065.3399 118.6549 0.0000 52313.6542 -107962.5563 300.6473 -160276.2105 -107594.9092 300.3397 -76.6991 -52.2951 765226.2470 7.1236 7.5299 PRESSURE: 366440 50.5386 13.7221 -83.8497 -15.2835 15.064 191.15 -87.8146 121.823 10.9606 GPRESSURE: 366440 -9.53067 -166.719 -38.621 94.6039 150.895 147.571 -122.558 44.8702 13.7303 PRESSAVG: 366440 -30.6882 -55.4957 -102.467 -63.7482 -36.4631 144.503 -61.6372 64.4444 -98.8474 GPRESSAVG: 366440 -35.3961 -53.0845 -98.1912 -65.0895 -36.9152 154.986 -62.2602 68.0211 -94.5921 TIMING: 366440 CPU: 1165.22, 0.00312272/step Wall: 1165.22, 0.00312272/step, 0.115853 hours remaining, 239.359375 MB of memory in use. ENERGY: 366440 3960.9418 20661.8700 14703.0102 257.2076 -202919.8346 3193.4201 111.9828 0.0000 52127.8250 -107903.5771 299.5793 -160031.4021 -107531.2691 300.2941 25.5211 51.6982 765815.8988 -55.3329 -55.6345 PRESSURE: 366480 -388.26 181.676 81.9572 141.972 -171.682 -17.4816 53.7501 -81.9466 -215.065 GPRESSURE: 366480 -311.096 136.696 60.2739 193.246 -208.866 -37.793 103.311 -186.599 -148.867 PRESSAVG: 366480 -40.1778 52.7558 3.90666 19.4814 57.5936 -69.7714 -29.3729 -123.658 113.08 GPRESSAVG: 366480 -39.8931 46.6606 -4.20942 14.9052 61.7051 -84.1112 -22.5054 -117.5 109.714 TIMING: 366480 CPU: 1165.34, 0.00310312/step Wall: 1165.34, 0.00310312/step, 0.115091 hours remaining, 239.359375 MB of memory in use. ENERGY: 366480 4082.6116 20648.8349 14675.6993 242.4482 -203054.4152 3032.8115 115.1060 0.0000 52342.5018 -107914.4019 300.8131 -160256.9036 -107547.2432 300.9778 -258.3357 -222.9429 765809.4737 43.4987 43.8421 PRESSURE: 366520 54.7777 -39.8992 80.6402 -109.357 239.687 -123.719 -0.114935 -157.98 -369.831 GPRESSURE: 366520 118.344 -2.04781 108.568 -195.328 249.21 -69.3337 10.9768 103.721 -364.658 PRESSAVG: 366520 -66.4268 121.889 55.8708 63.0642 150.904 -103.277 20.1044 -154.031 26.8525 GPRESSAVG: 366520 -68.2217 125.722 59.7185 63.504 142.894 -92.9743 17.5123 -155.848 34.6566 TIMING: 366520 CPU: 1165.47, 0.00311791/step Wall: 1165.47, 0.00311791/step, 0.115605 hours remaining, 239.359375 MB of memory in use. ENERGY: 366520 4072.6031 20568.2027 14691.9899 253.1379 -203130.0510 3162.3254 118.1921 0.0000 52369.0778 -107894.5220 300.9658 -160263.5997 -107531.0248 300.3961 -25.1222 0.9652 765200.4249 37.1100 36.4430 PRESSURE: 366560 -93.8328 -29.7798 36.6839 -106.669 -7.85393 307.731 -100.5 304.272 97.8932 GPRESSURE: 366560 -148.618 60.7388 45.5324 -74.6997 33.7595 254.929 -200.178 209.915 175.525 PRESSAVG: 366560 -43.5445 74.1207 96.7397 -3.31194 72.1474 -34.8885 -30.3356 -69.5449 17.6632 GPRESSAVG: 366560 -41.8692 79.5612 93.1527 -8.39243 81.1248 -41.679 -36.4064 -82.2172 6.15988 TIMING: 366560 CPU: 1165.59, 0.00311214/step Wall: 1165.59, 0.00311214/step, 0.115357 hours remaining, 239.359375 MB of memory in use. ENERGY: 366560 3972.6066 20589.7705 14682.3051 261.4652 -202992.4416 2881.4056 116.1065 0.0000 52551.0341 -107937.7480 302.0115 -160488.7821 -107570.6616 300.7262 -1.2645 20.2222 765699.9907 15.4220 15.1385 PRESSURE: 366600 128.603 178.632 -105.998 179.173 -84.4154 -296.129 -201.139 -279.436 213.42 GPRESSURE: 366600 160.316 96.5732 -37.9853 144.152 -60.1792 -363.142 -229.546 -227.925 223.428 PRESSAVG: 366600 -9.32611 76.167 33.4277 32.3678 73.8663 5.47717 -89.1961 15.8687 23.9013 GPRESSAVG: 366600 -5.71268 76.3737 31.2506 38.5561 64.5008 5.47763 -76.6665 20.3168 31.2262 TIMING: 366600 CPU: 1165.72, 0.00311409/step Wall: 1165.72, 0.00311409/step, 0.115394 hours remaining, 239.359375 MB of memory in use. ENERGY: 366600 4041.4473 20695.5398 14713.0485 254.5370 -203325.6638 3280.1386 112.0391 0.0000 52156.1857 -108072.7276 299.7423 -160228.9133 -107711.8412 300.7934 85.8695 107.8549 764528.4508 29.4805 30.0047 PRESSURE: 366640 0.801155 17.7072 -67.4014 84.6606 -53.3764 -19.705 -82.432 14.7632 -68.8008 GPRESSURE: 366640 41.883 111.909 -1.85972 101.206 12.3132 -66.3329 -127.082 -68.4695 -70.7219 PRESSAVG: 366640 -87.6995 43.6946 31.0952 85.2921 6.09861 -120.291 -29.5396 -89.657 23.0939 GPRESSAVG: 366640 -85.3988 43.2535 33.2669 84.3498 11.9944 -117.144 -36.4494 -98.8057 15.5164 TIMING: 366640 CPU: 1165.84, 0.0031166/step Wall: 1165.84, 0.0031166/step, 0.115453 hours remaining, 239.359375 MB of memory in use. ENERGY: 366640 4044.3939 20558.2296 14746.8699 243.5840 -203179.8283 3195.5487 110.9258 0.0000 52249.4047 -108030.8717 300.2780 -160280.2764 -107657.2876 300.5264 -40.4587 -5.5086 764359.6663 -19.5023 -19.2960 PRESSURE: 366680 285.146 -41.3041 -94.184 23.2049 353.685 -75.0937 -46.3075 -39.3133 -154.686 GPRESSURE: 366680 350.628 -16.2161 -63.3618 23.3768 287.044 -33.198 69.5575 40.2628 -78.2229 PRESSAVG: 366680 -71.8981 -111.899 -81.8172 -51.0053 47.3399 -185.915 -55.8184 -149.882 2.226 GPRESSAVG: 366680 -77.8679 -102.242 -80.8616 -55.4526 45.5907 -185.654 -44.6029 -144.19 9.44752 TIMING: 366680 CPU: 1165.97, 0.00311866/step Wall: 1165.97, 0.00311865/step, 0.115494 hours remaining, 239.359375 MB of memory in use. ENERGY: 366680 4011.6970 20642.0530 14683.4936 245.2724 -202907.0740 3114.0202 109.4478 0.0000 52089.0062 -108012.0838 299.3562 -160101.0900 -107648.7400 299.9374 161.3816 186.4831 764148.6236 -7.4440 -7.6099 PRESSURE: 366720 -122.105 -26.4648 34.97 -0.321839 96.4264 -111.648 97.4476 -139.393 -32.5076 GPRESSURE: 366720 -128.471 -72.0046 -90.8628 23.7504 96.6847 -16.6502 95.7307 -131.567 31.675 PRESSAVG: 366720 -61.7578 62.6867 36.7422 116.449 -57.1355 -32.342 93.666 -35.1955 5.77262 GPRESSAVG: 366720 -60.0644 49.4377 43.239 118.059 -59.6504 -40.5921 76.9696 -20.297 5.28235 TIMING: 366720 CPU: 1166.09, 0.00313084/step Wall: 1166.09, 0.00313084/step, 0.115911 hours remaining, 239.359375 MB of memory in use. ENERGY: 366720 4033.1977 20646.5406 14702.5903 262.9506 -202748.5553 3000.5361 112.4976 0.0000 51925.8754 -108064.3671 298.4187 -159990.2425 -107694.2527 299.4522 -19.3952 -0.0372 764841.1296 -37.7069 -38.1442 PRESSURE: 366760 -192.144 -106.468 26.6939 -139.321 -182.706 10.7866 71.093 -64.0989 160.032 GPRESSURE: 366760 -146.322 -177.342 69.5182 -177.245 -94.0415 -113.518 91.5478 102.032 123.893 PRESSAVG: 366760 -13.7074 -25.5914 -39.2163 -32.2147 127.309 -132.243 14.1473 -180.816 -14.5989 GPRESSAVG: 366760 -8.96349 -19.6303 -37.2502 -27.1285 130.51 -133.214 18.9149 -183.784 -20.0453 TIMING: 366760 CPU: 1166.22, 0.00309799/step Wall: 1166.22, 0.00309799/step, 0.11466 hours remaining, 239.359375 MB of memory in use. ENERGY: 366760 3983.3939 20651.5193 14617.8519 241.4300 -202861.7183 2904.3032 123.7842 0.0000 52216.4198 -108123.0158 300.0885 -160339.4356 -107750.7520 300.4196 -71.6059 -38.8235 765275.0520 33.0009 33.8338 PRESSURE: 366800 -4.16365 -59.5941 123.825 -118.185 23.3319 164.818 150.526 76.0916 -86.654 GPRESSURE: 366800 112.159 96.4596 156.984 -78.9422 -19.889 277.43 197.348 75.0977 -92.44 PRESSAVG: 366800 -33.9836 -56.8182 43.2966 -105.538 -26.5804 -8.01061 72.8476 -83.418 -1.42258 GPRESSAVG: 366800 -41.1417 -61.6528 41.5028 -101.077 -26.0341 3.91589 78.6633 -85.7514 3.27173 TIMING: 366800 CPU: 1166.34, 0.00311888/step Wall: 1166.34, 0.00311888/step, 0.115398 hours remaining, 239.359375 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: 366800 4039.2972 20710.6520 14624.3768 241.0549 -202757.8428 2899.5149 115.8362 0.0000 52090.7194 -108036.3915 299.3661 -160127.1108 -107671.2779 299.7654 -22.4952 -0.0568 764631.5607 -20.6622 -21.3014 PRESSURE: 366840 99.3775 99.1013 -135.644 46.1365 -556.02 146.951 -126.481 15.261 -165.535 GPRESSURE: 366840 -17.3027 102.703 -132.695 130.278 -419.932 60.801 -128.075 -56.3886 -86.9596 PRESSAVG: 366840 21.5071 47.7732 115.134 -15.0775 10.9422 16.1758 124.601 -101.477 -50.4033 GPRESSAVG: 366840 19.684 49.1099 113.898 -12.1937 14.7081 9.1952 116.897 -103.128 -50.9817 TIMING: 366840 CPU: 1166.47, 0.0031242/step Wall: 1166.47, 0.0031242/step, 0.115561 hours remaining, 239.359375 MB of memory in use. ENERGY: 366840 4008.9679 20688.2099 14628.2624 251.8960 -202913.6312 2867.9353 115.0502 0.0000 52374.3276 -107978.9819 300.9960 -160353.3095 -107603.9614 300.1019 -207.3925 -174.7314 765094.4667 -5.9847 -5.5299 PRESSURE: 366880 -284.734 -134.731 180.651 -149.517 -364.519 -139.547 145.318 -249.19 -527.835 GPRESSURE: 366880 -283.277 -141.913 154.164 -98.0622 -442.529 -150.671 17.8168 -194.42 -404.042 PRESSAVG: 366880 -4.27949 -38.407 46.7274 -74.3465 -88.3273 17.7945 35.5403 -98.4136 -32.9306 GPRESSAVG: 366880 -6.31707 -36.8964 45.5531 -80.5197 -91.4017 16.3861 34.0386 -99.4092 -29.2593 TIMING: 366880 CPU: 1166.59, 0.00313492/step Wall: 1166.59, 0.00313492/step, 0.115922 hours remaining, 239.359375 MB of memory in use. ENERGY: 366880 4137.4587 20671.6407 14644.9100 275.7622 -203011.6984 2828.4057 114.6127 0.0000 52332.1682 -108006.7403 300.7537 -160338.9084 -107647.5063 301.0290 -392.3626 -376.6162 766174.9311 -41.8458 -42.3260 PRESSURE: 366920 -152.605 -173.144 -36.5733 -168.925 -186.909 93.9685 -32.3556 -12.1618 192.914 GPRESSURE: 366920 -110.131 -130.778 -29.5338 -177.226 -121.99 192.272 -104.019 -77.5719 189.088 PRESSAVG: 366920 -66.4546 93.0863 11.9554 89.4318 -11.6031 133.174 -4.52411 29.9118 47.9735 GPRESSAVG: 366920 -59.9211 90.415 6.49679 87.4808 -12.5488 140.102 2.47299 27.2512 43.0618 TIMING: 366920 CPU: 1166.72, 0.00311427/step Wall: 1166.72, 0.00311426/step, 0.115124 hours remaining, 239.359375 MB of memory in use. ENERGY: 366920 4034.5893 20578.1613 14641.7634 255.9024 -203144.1784 3144.9756 113.6069 0.0000 52324.8982 -108050.2813 300.7119 -160375.1795 -107687.6863 301.0157 -48.8664 -14.3443 765448.7587 -10.0281 -9.8027 PRESSURE: 366960 202.901 111.92 -120.37 173.532 21.0699 140.27 -157.339 52.8379 620.64 GPRESSURE: 366960 172.245 58.6201 -136.724 124.663 110.253 189.313 -189.825 43.8452 618.846 PRESSAVG: 366960 -84.7239 -39.5516 -67.8153 -1.04483 36.199 122.212 -83.6465 15.3841 -21.8588 GPRESSAVG: 366960 -86.8157 -30.7831 -62.8209 -2.63789 37.8061 124.189 -94.3937 18.0854 -20.2319 TIMING: 366960 CPU: 1166.84, 0.00309504/step Wall: 1166.84, 0.00309504/step, 0.114379 hours remaining, 239.359375 MB of memory in use. ENERGY: 366960 4031.3062 20655.1218 14656.8695 236.7450 -203394.8476 3412.5546 109.9867 0.0000 52244.5840 -108047.6798 300.2503 -160292.2638 -107686.1819 300.4986 281.5368 300.4481 763206.5582 -23.4612 -23.0805 PRESSURE: 367000 179.107 -56.4846 89.7932 -1.70594 256.519 16.0257 56.752 -53.6323 -434.334 GPRESSURE: 367000 198.338 -98.2264 119.439 97.902 255.74 99.5687 57.519 4.1489 -337.372 PRESSAVG: 367000 46.6181 2.38134 -75.1604 67.2825 -25.853 125.916 -123.434 46.1821 -3.52275 GPRESSAVG: 367000 45.6272 -9.30301 -75.4678 67.9034 -29.4084 126.104 -124.604 45.9923 0.420768 TIMING: 367000 CPU: 1166.97, 0.0032019/step Wall: 1166.97, 0.0032019/step, 0.118292 hours remaining, 239.359375 MB of memory in use. ENERGY: 367000 3949.3857 20736.2927 14611.5624 246.5502 -202980.3410 2932.7224 104.7458 0.0000 52290.6944 -108108.3873 300.5153 -160399.0817 -107738.6136 300.9745 0.4305 38.9020 764393.8861 5.7474 5.5465 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 98.3888 7.00967 -76.774 39.2181 -123.669 38.0259 -56.1866 -13.2423 260.339 GPRESSURE: 367040 115.251 53.493 -37.981 45.8301 -64.1488 54.7567 11.2378 -103.023 243.207 PRESSAVG: 367040 14.7272 10.9434 -21.9577 56.6966 16.7235 131.789 -26.0771 71.352 5.31397 GPRESSAVG: 367040 15.0832 14.5622 -21.0327 64.9013 24.8983 130.692 -14.7061 59.6667 -2.4567 TIMING: 367040 CPU: 1167.22, 0.00619971/step Wall: 1167.22, 0.0061997/step, 0.228976 hours remaining, 239.484375 MB of memory in use. ENERGY: 367040 3978.0784 20720.0969 14635.2648 245.4582 -203230.8434 3124.2081 109.0415 0.0000 52247.5230 -108171.1724 300.2672 -160418.6954 -107801.7566 300.0402 78.3527 98.1030 764608.1458 12.2549 12.5083 PRESSURE: 367080 209.258 94.1254 -321.239 65.0309 221.989 40.4988 -220.001 44.9422 23.389 GPRESSURE: 367080 172.381 84.7348 -323.676 -28.7053 235.938 28.4058 -230.017 45.9369 128.537 PRESSAVG: 367080 -59.3774 -38.0911 -145.6 -28.7239 145.036 0.273293 -84.0589 -19.0873 60.5211 GPRESSAVG: 367080 -50.3196 -38.3585 -142.106 -29.3191 136.092 -4.01025 -96.2118 -8.43532 60.4851 TIMING: 367080 CPU: 1167.34, 0.0031313/step Wall: 1167.34, 0.00313129/step, 0.115614 hours remaining, 239.484375 MB of memory in use. ENERGY: 367080 4034.2847 20544.4291 14635.3614 256.7495 -203378.7367 3194.5633 112.6748 0.0000 52411.9036 -108188.7701 301.2119 -160600.6738 -107842.1949 300.5152 151.5453 178.9522 764563.2339 48.7265 48.7526 PRESSURE: 367120 106.242 41.508 167.931 -39.0004 -231.284 -132.819 251.955 -128.059 -208.775 GPRESSURE: 367120 180.324 35.3801 133.877 21.5497 -216.959 -167.894 274.17 -208.43 -204.364 PRESSAVG: 367120 -25.276 -7.1589 -47.4519 -76.5147 63.7039 -108.859 59.0562 -111.864 -32.865 GPRESSAVG: 367120 -26.1546 -5.32851 -52.4696 -82.4732 66.4202 -102.668 69.4573 -110.302 -33.4308 TIMING: 367120 CPU: 1167.47, 0.00312207/step Wall: 1167.47, 0.00312208/step, 0.115239 hours remaining, 239.484375 MB of memory in use. ENERGY: 367120 3943.8766 20465.1403 14608.6681 246.3916 -202843.6683 2993.9016 114.5886 0.0000 52204.1975 -108266.9040 300.0182 -160471.1015 -107894.3035 300.4080 -111.2723 -80.3330 765388.9392 1.8543 2.2783 PRESSURE: 367160 54.8639 287.451 -201.11 209.347 149.132 -72.5789 -220.408 -62.4158 -401.129 GPRESSURE: 367160 68.2231 268.011 -214.335 91.2459 135.729 -42.0677 -50.4078 -40.5445 -309.156 PRESSAVG: 367160 24.8461 35.18 -20.6663 -46.8928 11.1013 -114.333 17.1976 -103.881 -24.5566 GPRESSAVG: 367160 14.7222 32.6855 -24.4193 -51.4451 11.3026 -119.954 11.9191 -103.086 -17.829 TIMING: 367160 CPU: 1167.59, 0.00311321/step Wall: 1167.59, 0.00311321/step, 0.114877 hours remaining, 239.484375 MB of memory in use. ENERGY: 367160 3975.1593 20454.0537 14642.4710 253.2113 -203191.6625 3216.1859 116.5057 0.0000 52249.8044 -108284.2711 300.2803 -160534.0755 -107908.9349 299.7876 -65.7109 -35.0679 764009.1215 3.7969 2.7319 PRESSURE: 367200 -50.124 140.818 27.4549 61.8595 16.9425 -154.884 -74.2709 -199.926 -69.4333 GPRESSURE: 367200 16.2939 183.368 68.0156 40.0787 2.95649 -198.388 -96.6864 -269.29 -37.5347 PRESSAVG: 367200 -106.78 32.2539 -27.5519 -43.9073 80.5926 -64.0161 -94.2397 -77.3083 17.0539 GPRESSAVG: 367200 -96.6413 37.2077 -24.453 -37.3093 81.6181 -57.3102 -93.0191 -82.5175 8.03438 TIMING: 367200 CPU: 1167.72, 0.00310384/step Wall: 1167.72, 0.00310384/step, 0.114497 hours remaining, 239.484375 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: 367200 3998.3483 20302.2863 14600.8423 233.5693 -203127.9186 3036.1632 116.3311 0.0000 52427.2608 -108413.1173 301.3002 -160840.3781 -108040.5615 299.4939 -34.2049 -6.0948 764088.2811 -3.0445 -2.3296 PRESSURE: 367240 121.997 85.8398 -116.414 51.8677 -352.039 54.2925 -159.678 -25.99 -54.961 GPRESSURE: 367240 -39.8403 126.737 -162.016 52.7327 -175.221 68.1073 -16.5509 8.79919 -2.06281 PRESSAVG: 367240 -37.6738 158.208 103.182 94.9002 88.601 66.5037 25.2891 -6.86907 -4.3478 GPRESSAVG: 367240 -43.4794 159.289 103.102 94.884 89.3707 61.3578 24.3026 -0.314348 -0.447783 TIMING: 367240 CPU: 1167.84, 0.00311022/step Wall: 1167.84, 0.00311022/step, 0.114698 hours remaining, 239.484375 MB of memory in use. ENERGY: 367240 3956.7374 20439.4427 14663.0012 268.6081 -202852.6122 2884.5146 109.3986 0.0000 52209.8321 -108321.0776 300.0506 -160530.9097 -107946.2259 299.5034 -95.0009 -72.3746 764435.8054 15.5264 15.1478 PRESSURE: 367280 -43.758 -53.3684 -53.287 -39.158 -258.8 17.7214 -23.2876 -74.9329 -3.24817 GPRESSURE: 367280 124.854 -59.3626 -28.7127 41.9023 -272.907 43.5259 -0.563165 -20.8557 -57.3819 PRESSAVG: 367280 -52.6441 -93.0808 -109.383 -97.5194 -35.2895 12.4591 -118.763 -58.5361 -53.7765 GPRESSAVG: 367280 -54.0607 -94.3382 -110.855 -106.343 -32.1458 9.13344 -112.491 -61.9295 -53.2497 TIMING: 367280 CPU: 1167.96, 0.00312011/step Wall: 1167.96, 0.00312011/step, 0.115028 hours remaining, 239.484375 MB of memory in use. ENERGY: 367280 4036.4938 20477.4106 14660.5603 245.4131 -202814.4898 2853.5616 107.8912 0.0000 52149.9611 -108283.1980 299.7065 -160433.1592 -107920.9549 299.4407 -101.9354 -68.4785 765164.8129 -47.2367 -46.4854 PRESSURE: 367320 348.549 210.148 -151.626 201.793 449.384 142.757 -123.13 46.4036 247.569 GPRESSURE: 367320 234.251 229.988 -89.7648 208.818 524.382 96.8764 -131.509 83.5822 338.973 PRESSAVG: 367320 35.6145 11.0986 -67.0852 16.7189 -12.425 74.0232 -22.5209 -30.5611 18.5926 GPRESSAVG: 367320 29.5182 18.1717 -62.1401 20.4751 -13.2917 81.7793 -33.2921 -34.5962 21.5652 TIMING: 367320 CPU: 1168.09, 0.00313539/step Wall: 1168.09, 0.00313539/step, 0.115557 hours remaining, 239.484375 MB of memory in use. ENERGY: 367320 3968.3465 20593.9409 14655.5082 243.7609 -203052.4329 3105.5533 116.3323 0.0000 52129.8096 -108239.1812 299.5907 -160368.9908 -107881.6290 299.6038 348.5008 365.8687 764582.5923 13.9274 12.5972 PRESSURE: 367360 73.197 -242.052 194.307 -179.06 392.125 137.175 113.7 102.435 181.109 GPRESSURE: 367360 241.36 -210.554 196.787 -208.196 319.749 65.9299 44.3113 195.551 179.211 PRESSAVG: 367360 -101.144 -36.2715 -86.0024 -7.80844 75.207 44.1443 -99.403 -33.6503 -3.15082 GPRESSAVG: 367360 -91.7366 -47.5474 -87.2013 -12.3299 74.8346 36.0331 -101.964 -22.9402 -10.2087 TIMING: 367360 CPU: 1168.21, 0.00312027/step Wall: 1168.21, 0.00312027/step, 0.114965 hours remaining, 239.484375 MB of memory in use. ENERGY: 367360 3931.1178 20500.4739 14691.6687 258.9215 -203161.3135 3225.5548 119.0624 0.0000 52213.8208 -108220.6935 300.0735 -160434.5143 -107851.6306 299.7648 215.4771 246.7732 764134.0367 -9.6960 -9.0369 PRESSURE: 367400 -32.5046 -341.131 216.73 -253.603 373.537 -41.188 26.5334 13.0911 -181.275 GPRESSURE: 367400 -35.7116 -171.677 200.958 -266.212 374.642 8.86726 194.847 131.61 -112.736 PRESSAVG: 367400 -76.8299 -64.3184 107.699 8.59163 67.3092 -29.5266 -41.0445 -11.0159 -37.1974 GPRESSAVG: 367400 -77.5387 -54.8014 100.806 12.4205 65.6587 -22.028 -33.1367 -13.8447 -36.0517 TIMING: 367400 CPU: 1168.34, 0.00312264/step Wall: 1168.34, 0.00312264/step, 0.115017 hours remaining, 239.484375 MB of memory in use. ENERGY: 367400 4031.9764 20692.8672 14596.1481 234.8867 -202843.2056 3010.3397 112.5412 0.0000 51950.1293 -108214.3170 298.5581 -160164.4463 -107860.5289 299.6824 53.2527 75.3982 765182.8462 -15.5727 -15.9772 PRESSURE: 367440 -236.344 -8.20022 137.718 61.065 -103.278 -40.4935 -9.13124 42.2156 204.96 GPRESSURE: 367440 -135.565 -159.647 128.347 -13.0939 -53.2145 -104.335 -65.3221 62.7318 152.435 PRESSAVG: 367440 -3.53559 -83.558 180.97 0.957177 -15.4537 -54.1291 5.50812 15.7143 -25.7683 GPRESSAVG: 367440 -13.3714 -93.8541 183.005 -4.93124 -10.5077 -58.7866 12.7405 8.23203 -20.3573 TIMING: 367440 CPU: 1168.46, 0.00311721/step Wall: 1168.46, 0.00311721/step, 0.114783 hours remaining, 239.484375 MB of memory in use. ENERGY: 367440 3947.8496 20332.5091 14606.0918 250.7814 -202818.9808 2957.9678 104.9466 0.0000 52411.2942 -108207.5402 301.2084 -160618.8344 -107836.2822 299.7697 -44.8875 -12.1145 765255.9340 -14.9192 -14.7455 PRESSURE: 367480 45.7985 132.274 24.2285 178.96 18.2832 -160.552 -82.7945 -103.269 -232.941 GPRESSURE: 367480 103.855 66.9027 -5.78058 257.393 -28.5466 -107.877 -149.191 7.69183 -184.466 PRESSAVG: 367480 37.7471 -86.5815 61.2001 -24.2344 13.9912 -90.5562 -61.4121 -16.2156 -15.8777 GPRESSAVG: 367480 46.2231 -76.4821 71.5181 -23.3123 8.93657 -84.0388 -71.5434 -15.2622 -21.0633 TIMING: 367480 CPU: 1168.59, 0.00314572/step Wall: 1168.59, 0.00314572/step, 0.115797 hours remaining, 239.484375 MB of memory in use. ENERGY: 367480 3953.8535 20474.9753 14719.9630 255.1651 -202932.7110 3079.2194 116.4166 0.0000 52172.6017 -108160.5163 299.8367 -160333.1180 -107789.2923 299.4964 -56.2865 -36.3861 764250.1003 11.9535 11.3655 PRESSURE: 367520 42.1393 -50.3603 156.782 -30.3203 139.342 -0.486296 105.758 -51.9077 287.345 GPRESSURE: 367520 184.73 -48.9295 64.0001 -94.0432 187.271 -21.0662 180.138 -15.5519 171.421 PRESSAVG: 367520 -73.9397 2.41385 8.65332 32.1095 67.2555 -0.936558 -67.2819 4.44963 -0.317062 GPRESSAVG: 367520 -76.7377 -7.66621 0.893798 40.2784 67.8475 -9.72508 -69.5013 6.64268 1.00734 TIMING: 367520 CPU: 1168.71, 0.00311439/step Wall: 1168.71, 0.00311439/step, 0.114609 hours remaining, 239.484375 MB of memory in use. ENERGY: 367520 3984.4697 20489.5838 14678.1114 226.5296 -203167.2729 3139.4620 118.6121 0.0000 52361.1596 -108169.3448 300.9203 -160530.5044 -107807.8051 299.9527 156.2753 181.1407 763386.4848 -2.3337 -2.6276 PRESSURE: 367560 287.288 -16.1599 -231.617 -53.823 23.9031 67.828 -219.49 -4.01297 241.606 GPRESSURE: 367560 241.489 -24.3342 -216.616 -6.50303 133.39 36.831 -144.471 -150.297 247.67 PRESSAVG: 367560 51.2064 -57.5555 -73.8281 -67.997 -3.80755 52.3537 -89.5832 -18.6177 8.63062 GPRESSAVG: 367560 49.0718 -48.4025 -76.5068 -65.935 -5.2056 55.0183 -84.2025 -24.6783 12.3949 TIMING: 367560 CPU: 1168.84, 0.00314043/step Wall: 1168.84, 0.00314043/step, 0.115533 hours remaining, 239.484375 MB of memory in use. ENERGY: 367560 4023.6546 20681.1163 14677.5139 242.6395 -203066.5529 3164.1555 113.9118 0.0000 52050.2519 -108113.3095 299.1335 -160163.5614 -107745.8803 300.5735 184.2658 207.5161 765040.6040 18.6765 18.7537 PRESSURE: 367600 -36.0483 -192.91 -97.1032 -255.874 -473.151 195.977 -140.322 120.561 -162.334 GPRESSURE: 367600 6.43119 -36.7922 -10.3824 -348.893 -421.913 226.802 -16.3687 108.465 -184.268 PRESSAVG: 367600 -52.5839 5.12572 1.63261 -54.1664 -27.2998 -21.9818 -12.4455 -95.4283 9.13438 GPRESSAVG: 367600 -48.6999 0.62062 3.6061 -56.3171 -29.3681 -20.3117 -1.72768 -89.2435 6.7176 TIMING: 367600 CPU: 1168.97, 0.00314277/step Wall: 1168.97, 0.00314277/step, 0.115584 hours remaining, 239.484375 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: 367600 3975.0887 20603.3058 14697.6068 247.4007 -202491.4749 2752.8650 123.3317 0.0000 51955.8333 -108136.0430 298.5909 -160091.8763 -107775.6431 299.2330 -223.8446 -199.9164 766293.1119 -23.5831 -23.7834 PRESSURE: 367640 174.093 234.18 -49.2338 161.49 64.5434 -63.1927 -63.5886 -116.543 -353.414 GPRESSURE: 367640 165.334 139.742 -24.2887 127.978 92.6965 -145.524 -111.185 -48.8282 -283.411 PRESSAVG: 367640 -72.9402 6.51317 2.5399 -65.7559 3.16172 30.6015 -26.748 -30.3524 -32.7136 GPRESSAVG: 367640 -75.9215 0.0151198 2.52459 -66.2646 8.91761 27.5237 -42.2925 -28.9893 -36.694 TIMING: 367640 CPU: 1169.09, 0.00312443/step Wall: 1169.09, 0.00312443/step, 0.114875 hours remaining, 239.484375 MB of memory in use. ENERGY: 367640 3979.9549 20648.9769 14703.5768 259.2282 -202626.3299 3000.7486 114.1131 0.0000 51875.5765 -108044.1550 298.1297 -159919.7315 -107684.4558 299.6464 -38.2590 -8.4602 765252.3459 -34.1640 -34.5660 PRESSURE: 367680 62.3058 121.204 -94.4243 47.8801 -80.8864 372.517 -101.482 266.936 307.514 GPRESSURE: 367680 70.6988 97.2237 -127.302 84.0623 36.4556 291.155 -37.4434 133.264 272.332 PRESSAVG: 367680 57.7498 51.1895 -187.894 -17.1405 20.2338 18.9988 -195.047 -77.2398 11.1653 GPRESSAVG: 367680 56.733 68.8985 -186.378 -19.4304 23.9296 20.0462 -184.919 -74.7928 9.40239 TIMING: 367680 CPU: 1169.21, 0.00309847/step Wall: 1169.21, 0.00309847/step, 0.113886 hours remaining, 239.484375 MB of memory in use. ENERGY: 367680 4050.3920 20469.4475 14752.1231 245.8571 -203120.5050 3190.8048 118.9442 0.0000 52224.9225 -108068.0138 300.1373 -160292.9363 -107707.2542 299.8830 96.3111 126.4956 764358.5663 29.7163 30.0216 PRESSURE: 367720 -169.878 66.3136 -37.2388 16.516 272.22 74.8841 -50.8502 31.665 -264.054 GPRESSURE: 367720 -61.1294 -6.44956 -87.9966 83.3887 311.979 31.9185 -17.9826 120.965 -333.198 PRESSAVG: 367720 67.848 40.8271 -33.7013 -26.4402 24.3557 139.139 -42.9568 66.0723 15.9628 GPRESSAVG: 367720 75.5045 23.5588 -30.8405 -17.1025 18.7689 139.213 -52.3495 62.0988 15.9496 TIMING: 367720 CPU: 1169.34, 0.00313624/step Wall: 1169.34, 0.00313624/step, 0.115239 hours remaining, 239.484375 MB of memory in use. ENERGY: 367720 3940.8763 20517.0897 14703.0628 240.3372 -202887.8852 2946.0755 115.7432 0.0000 52446.1099 -107978.5907 301.4085 -160424.7006 -107609.0508 300.3269 -53.9040 -27.4495 765355.2876 36.0555 36.7410 PRESSURE: 367760 -4.76944 74.8785 111.774 67.5518 8.65435 -2.01083 106.76 -4.43827 484.332 GPRESSURE: 367760 45.472 30.4715 170.498 99.415 38.0683 99.1451 91.9192 64.7865 476.066 PRESSAVG: 367760 27.7359 54.695 -52.6904 31.2376 -30.5978 -40.4323 -58.6815 -46.9786 -8.95028 GPRESSAVG: 367760 22.4935 66.4831 -63.9339 29.063 -29.4285 -42.7594 -57.4294 -43.3199 -3.2176 TIMING: 367760 CPU: 1169.47, 0.00316108/step Wall: 1169.47, 0.00316108/step, 0.116117 hours remaining, 239.484375 MB of memory in use. ENERGY: 367760 3952.6436 20495.1508 14714.2585 256.3659 -202999.4987 3226.4334 113.0349 0.0000 52188.5255 -108053.0861 299.9282 -160241.6116 -107689.3821 299.7539 162.7391 186.5355 764704.9316 -3.9374 -3.3842 PRESSURE: 367800 330.16 10.2452 204.889 50.8466 228.791 125.326 169.762 90.3311 68.7646 GPRESSURE: 367800 330.594 12.9852 139.024 -66.2502 274.876 110.579 132.909 -6.798 119.979 PRESSAVG: 367800 68.5454 45.4226 32.2306 59.043 40.8274 69.0444 -2.91568 59.6101 17.3899 GPRESSAVG: 367800 71.3923 50.4895 43.6764 49.468 38.0261 69.8128 3.11115 58.1564 18.6878 TIMING: 367800 CPU: 1169.59, 0.00316165/step Wall: 1169.59, 0.00316165/step, 0.116103 hours remaining, 239.484375 MB of memory in use. ENERGY: 367800 3956.8919 20629.7787 14670.2583 234.1801 -202915.8970 3001.3656 115.6621 0.0000 52254.5008 -108053.2595 300.3073 -160307.7603 -107682.4731 299.9798 209.2387 241.8166 763863.1861 42.2542 42.7020 PRESSURE: 367840 -274.706 -104.607 -110.544 -64.4055 -163.697 24.489 -138.152 -93.6205 -242.699 GPRESSURE: 367840 -212.199 -20.4632 -98.1968 -65.2048 -191.652 74.2815 -96.4107 -91.2638 -182.189 PRESSAVG: 367840 23.6461 -8.48972 11.3056 38.2098 -48.0458 89.1881 -18.3477 -1.5858 -1.35294 GPRESSAVG: 367840 23.4942 -13.1171 -3.07056 38.1602 -46.6272 101.072 -23.1844 0.444533 -3.39847 TIMING: 367840 CPU: 1169.72, 0.00317682/step Wall: 1169.72, 0.00317682/step, 0.116625 hours remaining, 239.484375 MB of memory in use. ENERGY: 367840 4033.4531 20622.1083 14789.1256 247.3544 -202594.2647 2697.4031 118.1519 0.0000 51957.7888 -108128.8795 298.6021 -160086.6683 -107776.7987 300.1134 -227.0339 -195.3468 766183.7184 -8.5842 -8.8438 PRESSURE: 367880 -325.53 140.761 -75.7295 152.714 -211.236 47.1553 -56.8945 -56.2762 -257.099 GPRESSURE: 367880 -242.734 141.861 -143.615 130.299 -124.627 -72.8755 -83.799 50.9255 -370.162 PRESSAVG: 367880 58.6631 -23.7677 -12.0204 -2.29939 -23.0712 -22.0407 -28.2603 -135.205 -20.2928 GPRESSAVG: 367880 53.2217 -25.4508 -8.6998 9.95419 -19.9649 -36.5553 -31.341 -131.564 -17.9697 TIMING: 367880 CPU: 1169.85, 0.00313101/step Wall: 1169.85, 0.00313101/step, 0.114908 hours remaining, 239.484375 MB of memory in use. ENERGY: 367880 4037.1495 20547.3399 14714.5191 259.3183 -202718.9360 2770.8257 114.6409 0.0000 52009.7340 -108265.4086 298.9007 -160275.1426 -107901.1562 299.5558 -264.6218 -245.8410 765232.7538 5.0997 5.0957 PRESSURE: 367920 -265.306 -115.855 -354.74 -137.594 -42.8975 -49.0587 -251.795 -206.751 -121.662 GPRESSURE: 367920 -206.208 17.1968 -413.84 -8.89905 -121.861 2.78032 -39.6215 -158.771 -35.2166 PRESSAVG: 367920 -5.13375 -36.1045 -122.007 -38.0519 84.315 30.2592 -52.6895 -102.062 56.3238 GPRESSAVG: 367920 0.827784 -38.4312 -117.182 -36.5949 80.4085 43.6634 -56.433 -109.923 53.8423 TIMING: 367920 CPU: 1169.97, 0.00313451/step Wall: 1169.97, 0.00313451/step, 0.115002 hours remaining, 239.484375 MB of memory in use. ENERGY: 367920 3970.8815 20388.5296 14674.1288 255.5570 -202859.5319 2941.9904 118.3570 0.0000 52248.0337 -108262.0538 300.2702 -160510.0876 -107895.4010 299.4984 -143.2886 -121.0952 765309.9928 45.1684 45.0262 PRESSURE: 367960 126.478 -14.2881 -56.0295 -78.5863 22.8486 291.529 90.3203 139.872 554.049 GPRESSURE: 367960 134.551 -39.7471 -56.9699 -257.94 133.235 274.161 56.3942 1.76402 496.246 PRESSAVG: 367960 -14.0082 46.7138 -151.356 9.98051 -41.8406 145.637 -14.2754 -9.72129 24.2831 GPRESSAVG: 367960 -14.8333 54.9259 -148.242 1.1043 -41.4349 139.44 -5.83804 -5.45802 23.618 TIMING: 367960 CPU: 1170.1, 0.00311813/step Wall: 1170.1, 0.00311813/step, 0.114366 hours remaining, 239.484375 MB of memory in use. ENERGY: 367960 3969.2207 20358.1484 14632.9409 251.0414 -203114.0359 3186.9110 109.6845 0.0000 52321.2535 -108284.8356 300.6910 -160606.0891 -107924.0998 299.9815 234.4584 254.6777 765154.9235 -10.5219 -10.8834 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 -259.682 83.7827 -69.9918 36.8389 143.337 68.44 -8.25054 17.345 -224.984 GPRESSURE: 368000 -137.522 198.24 -70.4049 91.9007 107.875 98.1855 -58.3564 55.186 -219.224 PRESSAVG: 368000 -93.1107 89.1865 -155.544 17.7147 64.085 143.701 -51.0484 41.9276 -32.7271 GPRESSAVG: 368000 -92.2297 90.6171 -153.801 12.6289 58.3308 144.044 -57.2715 34.6703 -27.0267 TIMING: 368000 CPU: 1170.29, 0.00486787/step Wall: 1170.29, 0.00486787/step, 0.178488 hours remaining, 239.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 368000 4036.4663 20577.5830 14693.4029 247.8843 -202810.5303 2875.8834 114.9040 0.0000 52012.9066 -108251.4998 298.9189 -160264.4064 -107883.7679 300.1040 -113.7764 -82.9571 766434.0683 -20.5843 -20.3085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 368000 PRESSURE: 368040 -140.821 -6.46082 -1.06209 -40.7125 92.9827 -285.656 7.64378 -260.713 168.834 GPRESSURE: 368040 -99.4081 -185.092 3.82735 -27.3756 142.868 -402.568 2.08245 -314.257 143.719 PRESSAVG: 368040 -57.4549 5.96321 -125.591 -24.3188 9.06299 -45.3964 -100.049 -46.3889 -33.1507 GPRESSAVG: 368040 -66.5522 -4.10151 -128.528 -19.7149 18.6052 -45.0613 -95.3508 -48.2159 -34.4567 TIMING: 368040 CPU: 1170.44, 0.00383679/step Wall: 1170.44, 0.00383679/step, 0.14064 hours remaining, 239.609375 MB of memory in use. ENERGY: 368040 4000.3598 20589.2927 14702.6858 271.5233 -202742.8723 2860.2709 118.5402 0.0000 52003.5188 -108196.6808 298.8649 -160200.1996 -107841.1562 299.1987 40.3319 62.3931 766742.0523 -27.1809 -27.4679 PRESSURE: 368080 150.266 258.577 -179.978 171.526 -158.469 -1.21966 -100.853 38.6102 -108.583 GPRESSURE: 368080 154.302 256.063 -129.001 86.2739 -187.717 12.114 -58.9864 -86.6664 -1.2162 PRESSAVG: 368080 -53.5568 53.1333 -118.007 -3.76938 -40.6656 -136.852 -85.9013 -99.0687 -22.3601 GPRESSAVG: 368080 -51.1376 51.2638 -118.939 2.0434 -44.0322 -137.334 -81.5953 -92.8921 -21.7028 TIMING: 368080 CPU: 1170.57, 0.0031666/step Wall: 1170.57, 0.0031666/step, 0.116038 hours remaining, 239.609375 MB of memory in use. ENERGY: 368080 3937.4942 20686.3763 14678.3289 274.1490 -202958.6997 2969.5119 112.8749 0.0000 52078.7250 -108221.2395 299.2971 -160299.9645 -107858.3335 299.0963 -38.9283 -11.5437 767279.5647 -38.8608 -38.9575 PRESSURE: 368120 163.1 17.6577 -117.321 -12.2363 -234.856 -154.373 -98.2155 -183.809 399.114 GPRESSURE: 368120 148.595 54.7057 -222.631 44.2198 -50.6069 -200.19 -94.9189 -229.041 309.892 PRESSAVG: 368120 96.3271 -5.71156 -113.912 -65.4084 -65.7079 -5.07363 -54.2609 8.26197 30.3017 GPRESSAVG: 368120 92.7428 2.86536 -114.975 -75.8874 -60.4417 5.79091 -70.2647 14.6121 28.9355 TIMING: 368120 CPU: 1170.7, 0.00313254/step Wall: 1170.7, 0.00313254/step, 0.114755 hours remaining, 239.609375 MB of memory in use. ENERGY: 368120 3971.7669 20475.1134 14639.8563 251.3861 -203169.5086 3194.5435 117.0654 0.0000 52347.4724 -108172.3046 300.8416 -160519.7770 -107812.6068 299.8377 109.1194 135.9602 765953.0165 20.3070 20.4122 PRESSURE: 368160 -131.381 79.8346 120.627 86.1104 296.176 -66.2226 160.406 -202.494 61.4809 GPRESSURE: 368160 -53.0234 6.89242 79.5776 159.131 263.052 -5.51992 3.15496 -278.915 81.0492 PRESSAVG: 368160 81.6718 -25.3645 -29.9521 -34.1242 -22.0887 -13.8665 3.88621 -95.1132 58.993 GPRESSAVG: 368160 84.9848 -29.5102 -31.0756 -25.1011 -26.4388 -30.7554 11.8065 -99.4627 58.2572 TIMING: 368160 CPU: 1170.82, 0.00313989/step Wall: 1170.82, 0.00313989/step, 0.11499 hours remaining, 239.609375 MB of memory in use. ENERGY: 368160 3959.5312 20515.8995 14728.1879 250.0791 -202896.7475 3031.9546 113.6564 0.0000 51959.8897 -108337.5491 298.6142 -160297.4388 -107981.6436 299.5458 75.4255 97.0260 766348.4967 39.5254 38.9344 PRESSURE: 368200 241.366 57.713 -439.98 46.1264 -218.271 65.8758 -457.64 -101.009 115.912 GPRESSURE: 368200 248.509 -14.2426 -374.183 -42.3817 -105.796 115.616 -322.864 -132.525 86.4876 PRESSAVG: 368200 65.0246 34.0557 -108.089 30.8865 -94.3086 199.233 -96.9431 40.2654 35.6553 GPRESSAVG: 368200 66.4761 19.8593 -107.56 23.6507 -92.8083 210.814 -96.0952 34.5497 32.1939 TIMING: 368200 CPU: 1170.95, 0.00310829/step Wall: 1170.95, 0.00310829/step, 0.113798 hours remaining, 239.609375 MB of memory in use. ENERGY: 368200 3899.8622 20457.5500 14677.3915 253.4680 -203152.3014 3243.2878 111.8261 0.0000 52066.7019 -108442.2138 299.2281 -160508.9157 -108076.3039 299.5188 46.3357 76.4002 766366.9611 2.1238 1.9539 PRESSURE: 368240 279.999 -209.986 106.579 -199.279 -61.7926 411.15 43.5484 235.714 -61.5669 GPRESSURE: 368240 270.925 -174.175 109.921 -173.772 -2.89308 394.726 88.5302 87.9269 -50.2973 PRESSAVG: 368240 -51.5282 -83.0106 61.3091 -90.4885 -101.288 212.656 10.7934 35.8031 31.9005 GPRESSAVG: 368240 -50.005 -69.4804 65.5552 -75.1665 -104.283 208.335 7.33585 27.608 32.6635 TIMING: 368240 CPU: 1171.07, 0.00313825/step Wall: 1171.07, 0.00313825/step, 0.11486 hours remaining, 239.609375 MB of memory in use. ENERGY: 368240 3917.2969 20429.7419 14655.6507 255.4144 -203390.0481 3303.8525 113.7163 0.0000 52378.0096 -108336.3657 301.0171 -160714.3754 -107966.0423 298.9444 52.2133 72.5782 766097.7481 -40.3051 -40.5414 PRESSURE: 368280 -2.60769 145.138 -253.852 158.841 -454.887 -328.118 -314.512 -424.113 -29.8306 GPRESSURE: 368280 -1.23629 20.4949 -202.051 52.2366 -297.189 -161.482 -311.89 -370.613 -88.1138 PRESSAVG: 368280 77.3495 -12.845 -2.14172 -1.05374 -141.796 67.6049 -61.7717 -65.215 -27.3988 GPRESSAVG: 368280 78.3232 -14.7761 -5.39263 -9.46903 -143.506 76.9545 -55.9287 -47.0432 -25.9497 TIMING: 368280 CPU: 1171.2, 0.0031322/step Wall: 1171.2, 0.0031322/step, 0.114604 hours remaining, 239.609375 MB of memory in use. ENERGY: 368280 4065.6383 20535.3603 14660.3653 248.1018 -203359.5454 3273.7260 112.6583 0.0000 52091.7757 -108371.9198 299.3722 -160463.6955 -108013.7849 300.1830 -162.4417 -128.8465 767293.1527 -30.6151 -30.3776 LDB: ============= START OF LOAD BALANCING ============== 1184.39 LDB: ============== END OF LOAD BALANCING =============== 1184.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1184.39 PRESSURE: 368320 -62.7035 1.02115 335.402 -4.13138 -395.608 289.401 248.663 227.878 60.4408 GPRESSURE: 368320 69.5397 91.4997 321.241 48.2146 -381.816 204.563 148.991 71.2731 -20.8152 PRESSAVG: 368320 212.076 -17.6901 116.864 -3.90909 -131.253 72.6939 41.4972 -7.31015 -15.836 GPRESSAVG: 368320 211.82 -15.9661 117.1 -6.56472 -129.392 63.8451 43.0187 -16.4539 -18.2049 TIMING: 368320 CPU: 1171.32, 0.00317728/step Wall: 1171.32, 0.00317728/step, 0.116218 hours remaining, 237.429688 MB of memory in use. ENERGY: 368320 3959.3677 20541.2267 14702.3728 241.3594 -203077.7278 2969.3982 117.6432 0.0000 52149.9202 -108396.4395 299.7063 -160546.3597 -108029.4775 300.0098 -132.6235 -111.0305 768120.2346 21.6621 21.4077 PRESSURE: 368360 167.984 77.728 -101.53 10.8063 -96.955 20.7696 -181.836 -1.4508 160.738 GPRESSURE: 368360 72.4062 105.682 -59.1813 34.968 72.6671 -22.7704 -114.02 150.833 162.143 PRESSAVG: 368360 83.393 72.7357 12.1444 37.4977 -73.2108 10.4056 -74.819 -22.0005 2.08037 GPRESSAVG: 368360 85.444 79.8236 11.1271 43.2442 -77.5041 11.541 -71.9849 -26.8277 4.25671 TIMING: 368360 CPU: 1171.45, 0.00311558/step Wall: 1171.45, 0.00311558/step, 0.113926 hours remaining, 237.429688 MB of memory in use. ENERGY: 368360 3995.1045 20759.3139 14653.1365 251.6791 -203801.6599 3377.9875 113.1841 0.0000 52199.9776 -108451.2767 299.9940 -160651.2543 -108102.0004 299.6988 77.2558 102.4054 765410.8213 4.0875 4.0655 LDB: ============= START OF LOAD BALANCING ============== 1184.71 LDB: Largest compute 7015 load 0.028340 is 14.5% of average load 0.195989 LDB: Average compute 0.004393 is 2.2% of average load 0.195989 LDB: TIME 1184.71 LOAD: AVG 0.195989 MAX 0.216662 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.43 MB LDB: TIME 1184.71 LOAD: AVG 0.195989 MAX 0.216662 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.43 MB LDB: TIME 1184.71 LOAD: AVG 0.195989 MAX 0.216662 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.43 MB LDB: ============== END OF LOAD BALANCING =============== 1184.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1184.72 PRESSURE: 368400 6.39154 -21.3303 306.444 -83.4732 -157.138 28.259 262.763 -2.61602 9.755 GPRESSURE: 368400 5.14602 36.6998 317.463 -59.1108 -126.258 28.4149 114.744 -26.647 83.2278 PRESSAVG: 368400 -36.7856 57.0267 76.9648 -12.0415 -88.3415 30.6257 15.1932 1.47927 39.473 GPRESSAVG: 368400 -43.1197 47.4475 72.6608 -18.5199 -83.7912 33.6681 11.46 7.68693 42.7567 TIMING: 368400 CPU: 1171.58, 0.00340478/step Wall: 1171.58, 0.00340478/step, 0.124464 hours remaining, 237.371094 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: 368400 3911.4129 20650.1495 14650.6489 231.2100 -202966.3502 2958.7223 115.1434 0.0000 52059.1475 -108389.9157 299.1846 -160449.0633 -108047.7641 300.1004 -46.9973 -12.6281 766996.2579 -28.5514 -28.0514 PRESSURE: 368440 -372.997 -90.9199 -109.075 -147.683 53.7868 -153.219 -129.338 -162.719 15.1728 GPRESSURE: 368440 -274.123 -200.775 -113.201 -77.9233 51.584 -105.352 -237.967 -69.6185 -14.3728 PRESSAVG: 368440 -54.098 68.1299 -69.4946 6.30853 -68.59 47.6205 -109.27 26.9403 -53.7259 GPRESSAVG: 368440 -54.0451 72.7562 -61.9908 9.24783 -71.1753 47.557 -114.809 22.7573 -52.9691 TIMING: 368440 CPU: 1171.71, 0.00311829/step Wall: 1171.71, 0.00311829/step, 0.113956 hours remaining, 237.371094 MB of memory in use. ENERGY: 368440 3995.1397 20657.3813 14599.8248 253.4636 -203192.1302 3017.8211 119.7032 0.0000 52119.1562 -108429.6403 299.5295 -160548.7965 -108065.2426 299.5570 -101.3458 -78.9706 766321.3226 -58.8046 -59.3965 PRESSURE: 368480 60.3958 133.624 -128.74 103.988 -31.7289 40.4543 -116.078 47.0238 -123.245 GPRESSURE: 368480 41.7527 117.285 -96.3761 148.762 22.9636 154.276 -50.0824 -161.254 -79.0088 PRESSAVG: 368480 -10.5238 -67.5201 -101.258 -109.494 101.141 -35.0545 -109.302 -27.5766 -10.638 GPRESSAVG: 368480 -6.71313 -66.9981 -97.2235 -107.216 105.652 -42.4058 -107.178 -12.1104 -18.3638 TIMING: 368480 CPU: 1171.83, 0.00311938/step Wall: 1171.83, 0.00311938/step, 0.113961 hours remaining, 237.371094 MB of memory in use. ENERGY: 368480 3930.2615 20499.9229 14620.2736 246.9505 -203076.1699 3024.8454 112.4847 0.0000 52163.6971 -108477.7340 299.7855 -160641.4312 -108102.8125 299.5899 -31.5262 -4.7642 766378.9260 26.6598 26.8585 PRESSURE: 368520 -200.889 -102.184 -78.9728 -104.967 -8.74521 -73.9258 -24.5892 -49.6775 -61.4736 GPRESSURE: 368520 -199.5 -85.6976 -95.2055 -231.077 81.4055 -2.82477 60.1284 55.4969 -98.6132 PRESSAVG: 368520 -72.7501 -53.7732 53.0223 -68.6911 87.5001 44.7792 95.2484 57.0628 14.4987 GPRESSAVG: 368520 -73.1185 -54.2032 43.9089 -76.4107 80.4755 40.6131 96.9072 52.4846 21.6033 TIMING: 368520 CPU: 1171.96, 0.00313229/step Wall: 1171.96, 0.00313229/step, 0.114398 hours remaining, 237.371094 MB of memory in use. ENERGY: 368520 4007.9416 20502.0360 14628.2642 262.2641 -202873.8240 2890.4943 107.8303 0.0000 51969.3518 -108505.6419 298.6686 -160474.9937 -108141.5858 299.2444 -90.3692 -72.2358 767270.1435 9.7495 9.6534 PRESSURE: 368560 87.278 -135.888 236.787 -145.395 167.811 121.45 284.616 101.879 121.403 GPRESSURE: 368560 168.542 -163.078 189.157 -204.665 196.631 120.512 254.04 157.14 123.93 PRESSAVG: 368560 -25.406 -33.1602 4.31841 -36.3977 77.4491 -15.8105 58.5635 -4.84752 -29.9154 GPRESSAVG: 368560 -26.9054 -39.5627 3.52595 -38.335 84.226 -1.83871 61.2582 -6.87219 -32.7645 TIMING: 368560 CPU: 1172.08, 0.00313321/step Wall: 1172.08, 0.00313322/step, 0.114397 hours remaining, 237.371094 MB of memory in use. ENERGY: 368560 3937.3144 20409.6316 14636.2682 256.7800 -203557.2773 3495.9398 108.3824 0.0000 52106.3735 -108606.5873 299.4560 -160712.9609 -108235.2248 298.9977 125.4973 163.0343 765932.8551 7.3759 8.1853 PRESSURE: 368600 81.4134 70.0775 91.8134 49.6024 154.089 83.8146 122.986 31.4165 118.629 GPRESSURE: 368600 127.802 -42.7535 215.854 96.4989 142.562 73.7579 128.539 -49.5976 153.984 PRESSAVG: 368600 18.6842 24.8438 103.283 16.9211 -75.258 52.6535 146.958 3.02965 -34.3044 GPRESSAVG: 368600 18.1035 28.2368 116.88 22.6575 -78.1857 48.6136 144.179 5.08352 -33.1024 TIMING: 368600 CPU: 1172.21, 0.00315449/step Wall: 1172.21, 0.00315449/step, 0.115139 hours remaining, 237.371094 MB of memory in use. ENERGY: 368600 3994.4979 20481.0351 14596.1692 243.3833 -203188.8697 3113.8244 116.0998 0.0000 52149.6514 -108494.2087 299.7048 -160643.8601 -108129.7315 299.3560 118.0438 141.4495 766207.3896 -30.2927 -31.0615 PRESSURE: 368640 -135.858 90.5432 107.75 73.6539 48.8218 -282.801 110.051 -305.17 260.911 GPRESSURE: 368640 -107.796 178.335 10.6224 77.3887 67.2262 -253.323 88.3485 -270.225 325.566 PRESSAVG: 368640 63.6941 41.3403 106.957 17.4157 -75.1037 17.7112 119.13 -17.3268 27.5447 GPRESSAVG: 368640 62.995 46.0434 99.5364 17.6476 -75.4331 26.764 122.893 -28.3897 29.627 TIMING: 368640 CPU: 1172.34, 0.00313402/step Wall: 1172.34, 0.00313402/step, 0.114357 hours remaining, 237.371094 MB of memory in use. ENERGY: 368640 4015.1099 20601.2905 14691.9336 269.3350 -203726.0727 3380.7950 115.4286 0.0000 52215.1990 -108436.9811 300.0815 -160652.1801 -108082.1309 299.7961 57.9582 94.9987 765034.9092 5.3783 5.7296 PRESSURE: 368680 -164.396 15.8458 -99.4911 -32.3577 212.049 5.62235 -103.774 27.3324 46.3502 GPRESSURE: 368680 -66.8347 56.7493 -89.4286 -34.0768 161.341 22.236 16.5137 -34.487 59.1754 PRESSAVG: 368680 -81.9856 10.7922 3.37303 -28.629 1.29031 -22.3635 -1.17114 -21.4033 18.6393 GPRESSAVG: 368680 -75.5845 15.3798 -4.28376 -34.2934 -1.87581 -33.9485 -0.196396 -18.5556 13.9835 TIMING: 368680 CPU: 1172.46, 0.00311987/step Wall: 1172.46, 0.00311987/step, 0.113806 hours remaining, 237.371094 MB of memory in use. ENERGY: 368680 4007.9180 20535.1580 14636.1323 247.9823 -202830.3601 2803.7741 124.2355 0.0000 52053.3994 -108421.7605 299.1516 -160475.1599 -108052.5540 299.3173 31.3342 51.2272 766844.6356 -20.6853 -21.1589 PRESSURE: 368720 -362.49 123.081 62.2765 48.3531 -197.056 -29.838 39.722 67.4306 -636.626 GPRESSURE: 368720 -382.498 92.648 103.585 -48.1741 -189.289 -108.014 -66.8298 66.8188 -544.511 PRESSAVG: 368720 74.5353 6.46979 13.0251 -51.2401 -9.35099 -135.91 1.41591 -77.4037 -85.4812 GPRESSAVG: 368720 70.2231 2.62009 17.2405 -45.9734 -4.20709 -134.884 -10.2581 -63.5467 -85.0693 TIMING: 368720 CPU: 1172.59, 0.00313498/step Wall: 1172.59, 0.00313498/step, 0.114322 hours remaining, 237.371094 MB of memory in use. ENERGY: 368720 4080.4567 20595.3596 14675.0375 246.8093 -203049.2358 2928.2806 114.4371 0.0000 51936.5891 -108472.2661 298.4803 -160408.8552 -108112.2837 299.0245 -398.7241 -372.0989 767014.1020 -6.7656 -6.3511 PRESSURE: 368760 -287.176 -146.745 157.166 -227.456 -355.454 -80.2741 108.029 30.9468 -485.571 GPRESSURE: 368760 -276.562 -163.688 202.835 -207.548 -303.576 -120.224 78.0455 -10.8173 -469.349 PRESSAVG: 368760 33.3234 55.2527 16.8693 -22.991 55.4036 -118.285 -19.4537 -7.32529 26.16 GPRESSAVG: 368760 32.8381 51.3232 25.0432 -19.503 54.1356 -116.351 -13.7811 -15.399 28.2866 TIMING: 368760 CPU: 1172.71, 0.00312726/step Wall: 1172.71, 0.00312726/step, 0.114006 hours remaining, 237.371094 MB of memory in use. ENERGY: 368760 4046.4970 20531.6884 14666.2192 247.9254 -203021.4195 2970.8445 120.8104 0.0000 51975.2658 -108462.1688 298.7026 -160437.4346 -108107.9614 299.1011 -376.0672 -349.8290 767327.8965 38.2957 38.4201 PRESSURE: 368800 38.6662 54.1107 70.0871 -24.1775 -337.816 -213.859 2.00481 -137.581 -440.397 GPRESSURE: 368800 45.7775 138.841 20.4645 -73.9105 -309.622 -218.529 -45.4154 -193.426 -401.839 PRESSAVG: 368800 -0.45611 100.379 73.6133 19.1787 71.3008 -92.1177 4.71159 1.13975 23.4028 GPRESSAVG: 368800 -4.32111 103.354 72.1331 21.636 66.6143 -106.186 9.08143 3.06708 32.6607 TIMING: 368800 CPU: 1172.84, 0.00312141/step Wall: 1172.84, 0.0031214/step, 0.113758 hours remaining, 237.371094 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: 368800 4109.9973 20583.1617 14626.9655 231.0834 -203380.8784 3237.3108 119.0399 0.0000 52072.6875 -108400.6324 299.2625 -160473.3199 -108048.1821 299.7973 -246.5157 -221.8943 766802.3066 31.4158 31.6513 PRESSURE: 368840 130.206 -102.958 75.1028 -173.859 385.165 171.619 76.9928 196.526 -177.461 GPRESSURE: 368840 182.384 -62.9648 228.377 -196.226 303.941 266.604 -19.1934 107.106 -87.357 PRESSAVG: 368840 -48.4859 36.3352 58.5488 -36.4943 110.536 -126.18 36.0997 -72.6802 -59.4525 GPRESSAVG: 368840 -43.8783 44.0584 55.6894 -49.0995 112.232 -113.192 34.6902 -76.3951 -65.3241 TIMING: 368840 CPU: 1172.96, 0.00314466/step Wall: 1172.96, 0.00314466/step, 0.114571 hours remaining, 237.371094 MB of memory in use. ENERGY: 368840 3968.2451 20580.7199 14632.2765 240.2546 -203338.5186 3246.4779 125.5562 0.0000 52181.6173 -108363.3712 299.8885 -160544.9884 -108005.0585 300.1043 112.6368 132.9893 765965.5136 0.8658 1.0099 PRESSURE: 368880 368.073 129.165 -204.803 122.497 -218.801 -53.4555 -150.967 -75.8409 111.882 GPRESSURE: 368880 370.787 145.482 -319.835 92.7947 -134.557 -22.6497 -52.783 74.1001 96.4682 PRESSAVG: 368880 86.4926 -0.303731 70.3893 -44.8328 -152.693 5.55127 93.2547 8.99235 -5.27738 GPRESSAVG: 368880 84.4826 -14.3272 68.7891 -43.2043 -145.637 0.955979 98.5238 20.1279 -9.07886 TIMING: 368880 CPU: 1173.09, 0.00313632/step Wall: 1173.09, 0.00313632/step, 0.114232 hours remaining, 237.371094 MB of memory in use. ENERGY: 368880 3975.5427 20719.9402 14639.3451 240.2503 -203058.2518 2842.0968 123.5398 0.0000 52125.8673 -108391.6696 299.5681 -160517.5369 -108043.0233 300.0597 87.0513 110.8992 766173.1190 -23.8259 -23.4110 PRESSURE: 368920 62.4503 222.017 -100.034 229.394 -107.785 -202.875 54.8775 -359.551 -200.307 GPRESSURE: 368920 127.21 173.887 -170.461 181.95 -49.1941 -273.474 -1.83049 -408.833 -220.07 PRESSAVG: 368920 91.9219 -53.2619 -91.0538 -46.4734 -110.671 6.97066 12.5783 -83.1368 2.69741 GPRESSAVG: 368920 94.7347 -53.32 -96.5485 -41.4602 -113.667 6.93845 11.5608 -86.5791 2.269 TIMING: 368920 CPU: 1173.21, 0.00316793/step Wall: 1173.21, 0.00316793/step, 0.115348 hours remaining, 237.371094 MB of memory in use. ENERGY: 368920 4056.0563 20410.8342 14629.1793 243.7015 -203298.8508 3021.9752 118.0683 0.0000 52373.4752 -108445.5607 300.9911 -160819.0358 -108075.8584 300.4296 -81.8803 -47.3514 765945.5893 -5.3507 -5.5543 PRESSURE: 368960 -150.48 -94.2976 -168.928 -84.9363 -205.706 219.96 17.2917 -9.20754 -430.78 GPRESSURE: 368960 -257.323 -69.3762 -245.664 -167.333 -180.847 240.747 -11.1246 -223.236 -288.495 PRESSAVG: 368960 -15.3759 49.8534 -242.229 54.2141 -51.2888 67.4694 -59.0205 -139.34 -27.632 GPRESSAVG: 368960 -14.6549 54.8029 -238.695 57.7077 -54.1539 71.0228 -60.1908 -157.497 -26.044 TIMING: 368960 CPU: 1173.34, 0.00318547/step Wall: 1173.34, 0.00318547/step, 0.115951 hours remaining, 237.371094 MB of memory in use. ENERGY: 368960 4006.9921 20587.3491 14688.2843 223.6775 -203195.9878 3235.2520 111.8737 0.0000 51918.6454 -108423.9135 298.3772 -160342.5590 -108071.1197 299.3246 -262.3220 -242.2214 767282.1321 -31.4322 -31.6176 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: 369000 61.2368 177.847 -33.7918 161.269 -407.68 217.23 45.6536 14.4024 20.449 GPRESSURE: 369000 151.687 122.257 -53.0097 258.266 -365.312 166.321 -15.0558 50.2675 -37.9214 PRESSAVG: 369000 110.893 57.6329 -185.751 58.2942 -90.5568 13.4026 -46.4541 -206.066 12.0146 GPRESSAVG: 369000 107.617 61.6307 -174.089 59.6742 -88.4789 18.8691 -58.8415 -194.834 13.9145 TIMING: 369000 CPU: 1173.55, 0.00520211/step Wall: 1173.55, 0.00520211/step, 0.189299 hours remaining, 237.496094 MB of memory in use. ENERGY: 369000 4071.8239 20627.5250 14666.6722 234.7997 -203465.9609 3225.1231 116.8058 0.0000 52203.1863 -108320.0249 300.0124 -160523.2111 -107961.5604 299.1239 -108.6646 -83.8485 766706.2839 10.7837 11.0176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 369000 PRESSURE: 369040 219.506 30.7779 -91.9946 11.9436 132.058 76.5115 -93.197 -51.1052 10.8135 GPRESSURE: 369040 241.275 103.619 -77.3318 63.3062 148.032 81.0828 -177.035 34.8542 27.8293 PRESSAVG: 369040 39.8463 28.1783 -114.496 5.43914 -164.628 239.968 -66.0514 58.4371 12.6142 GPRESSAVG: 369040 45.8994 15.8475 -119.003 1.28651 -168.659 232.089 -50.7874 58.0558 11.761 TIMING: 369040 CPU: 1173.69, 0.00355126/step Wall: 1173.69, 0.00355126/step, 0.129187 hours remaining, 237.496094 MB of memory in use. ENERGY: 369040 4056.4115 20509.6321 14618.2842 234.7881 -203487.0096 3371.7011 104.4890 0.0000 52086.4559 -108505.2477 299.3416 -160591.7036 -108148.3658 299.9862 120.7925 139.0455 765780.2553 -37.3893 -36.9997 PRESSURE: 369080 -97.6782 -183.221 -16.0353 -171.903 97.5829 3.29252 -113.283 -39.3168 -153.853 GPRESSURE: 369080 -6.71342 -153.054 -64.3166 -149.446 53.1879 -44.782 -85.0648 -113.136 -95.386 PRESSAVG: 369080 34.2258 22.0808 -50.5789 18.91 90.5948 17.0283 -107.234 -50.511 44.2442 GPRESSAVG: 369080 36.1798 35.5938 -54.84 20.4291 91.6988 16.8068 -110.161 -47.4903 41.1389 TIMING: 369080 CPU: 1173.82, 0.00319811/step Wall: 1173.82, 0.00319811/step, 0.116305 hours remaining, 237.496094 MB of memory in use. ENERGY: 369080 3999.7318 20579.2066 14661.4674 253.4119 -203205.8245 3165.2730 108.9342 0.0000 52075.3845 -108362.4150 299.2780 -160437.7996 -108007.0238 299.9703 -51.3161 -16.3038 765606.0985 56.3549 56.3392 PRESSURE: 369120 167.543 57.9979 181.484 67.3381 -90.3817 144.269 -21.3482 136.438 82.7263 GPRESSURE: 369120 67.0663 -94.8772 277.019 97.5257 66.3254 201.076 -129.87 101.193 96.3669 PRESSAVG: 369120 -50.9642 -34.229 28.4597 -17.4557 53.3089 116.837 -125.964 82.4485 -57.3837 GPRESSAVG: 369120 -56.1114 -42.6221 33.5813 -16.8293 59.1478 118.18 -134.316 82.7512 -56.8777 TIMING: 369120 CPU: 1173.95, 0.00316246/step Wall: 1173.95, 0.00316246/step, 0.114973 hours remaining, 237.496094 MB of memory in use. ENERGY: 369120 3997.5398 20449.8310 14687.7609 257.9680 -203210.0827 3034.2310 120.8956 0.0000 52362.7343 -108299.1221 300.9294 -160661.8564 -107922.6442 299.3541 53.2959 76.5862 765674.8896 -18.3463 -17.9471 PRESSURE: 369160 -473.446 -162.722 109.471 -145.505 -249.445 195.703 -85.4108 234.881 380.931 GPRESSURE: 369160 -357.971 -114.674 91.8551 -91.756 -252.954 115.484 -158.149 274.791 345.167 PRESSAVG: 369160 4.77472 0.577539 129.978 8.36677 85.4474 79.5581 -74.0678 108.286 87.2726 GPRESSAVG: 369160 9.29347 5.37841 126.45 3.56082 83.3505 76.8507 -63.0244 106.531 83.6632 TIMING: 369160 CPU: 1174.07, 0.00315006/step Wall: 1174.07, 0.00315006/step, 0.114487 hours remaining, 237.496094 MB of memory in use. ENERGY: 369160 4081.7149 20492.3228 14645.0125 240.4724 -203328.0438 3169.4600 121.2861 0.0000 52225.5238 -108352.2513 300.1408 -160577.7751 -107986.9095 300.7985 -113.9865 -88.5859 765699.0520 59.1649 58.7690 PRESSURE: 369200 -160.922 124.069 -12.1241 116.409 -393.261 -71.5922 -138.402 8.36589 -441.384 GPRESSURE: 369200 -182.262 33.4807 90.4395 83.2787 -299.409 -146.783 -93.6112 -12.3776 -451.131 PRESSAVG: 369200 43.3325 58.5211 131.093 62.7634 0.664091 25.9436 -34.5939 96.014 -70.9206 GPRESSAVG: 369200 43.9097 55.9338 134.325 68.3916 -0.389122 30.2961 -39.5396 90.6798 -69.0972 TIMING: 369200 CPU: 1174.2, 0.00315876/step Wall: 1174.2, 0.00315876/step, 0.114768 hours remaining, 237.496094 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: 369200 4013.4038 20483.6917 14617.8558 240.2190 -202898.9373 2832.5070 112.1569 0.0000 52279.2005 -108319.9026 300.4493 -160599.1031 -107946.4684 300.3211 -331.8556 -310.9340 767381.4013 -8.9747 -8.5255 PRESSURE: 369240 -172.944 -33.0114 61.4913 -64.5965 51.3663 102.608 -24.4976 109.762 -188.701 GPRESSURE: 369240 -106.872 -19.9966 48.5287 80.6194 7.1929 116.691 -147.36 34.7325 -124.241 PRESSAVG: 369240 52.3627 83.7607 29.2299 66.3397 -88.4119 -66.7285 -74.5753 -12.735 -18.6991 GPRESSAVG: 369240 51.2363 85.544 21.9502 52.9252 -89.4212 -65.7205 -81.3109 -2.53664 -15.7292 TIMING: 369240 CPU: 1174.32, 0.0031297/step Wall: 1174.32, 0.0031297/step, 0.113678 hours remaining, 237.496094 MB of memory in use. ENERGY: 369240 3964.8188 20595.2130 14658.1014 251.2922 -203450.6649 3155.4709 107.0644 0.0000 52416.3962 -108302.3080 301.2377 -160718.7042 -107936.2271 300.0900 -103.4261 -74.6400 766291.2179 -18.2494 -17.9714 PRESSURE: 369280 -239.486 3.93406 216.645 -62.0346 -462.142 -3.34609 195.189 -82.0715 314.679 GPRESSURE: 369280 -121.722 -38.5146 201.561 -124.59 -391.278 86.4024 146.671 -57.005 206.65 PRESSAVG: 369280 -53.7598 -29.7225 53.1972 -79.4525 -82.1881 -15.3888 9.17136 -53.5065 68.099 GPRESSAVG: 369280 -56.6746 -29.6193 59.4084 -70.9915 -79.5479 -10.8901 10.4865 -70.7473 67.6037 TIMING: 369280 CPU: 1174.45, 0.00312372/step Wall: 1174.45, 0.00312372/step, 0.113426 hours remaining, 237.496094 MB of memory in use. ENERGY: 369280 3982.1748 20439.7039 14742.3488 240.3986 -203204.2259 3055.8585 106.9041 0.0000 52260.7853 -108376.0518 300.3435 -160636.8371 -108002.5016 299.7086 -128.9831 -102.1168 766472.7971 -22.6163 -22.8729 PRESSURE: 369320 164.568 -35.1626 128.094 -122.024 73.0445 151.56 188.713 -12.4394 -118.646 GPRESSURE: 369320 166.891 45.8137 72.4451 -226.559 116.277 106.395 163.616 -65.2278 -98.5703 PRESSAVG: 369320 92.4209 20.0314 5.81641 -63.3784 -51.0908 112.034 16.5046 -10.7485 -41.2994 GPRESSAVG: 369320 92.7144 24.7503 5.06505 -63.2886 -49.2712 114.608 19.698 -5.62707 -43.6051 TIMING: 369320 CPU: 1174.57, 0.0031295/step Wall: 1174.57, 0.0031295/step, 0.113601 hours remaining, 237.496094 MB of memory in use. ENERGY: 369320 3931.1083 20579.4242 14790.0126 235.4253 -203339.9296 3159.0883 117.3622 0.0000 52120.5869 -108406.9218 299.5377 -160527.5087 -108032.9379 299.7717 39.6554 61.5326 765736.7164 0.0102 -0.0540 PRESSURE: 369360 -170.488 166.68 -1.44787 71.5777 176.379 211.129 109.83 -38.6106 544.308 GPRESSURE: 369360 -78.7145 279.649 -20.1775 39.682 232.139 213.713 20.7919 136.186 473.384 PRESSAVG: 369360 -2.01395 96.2714 -80.6044 8.23912 -31.6688 88.0437 9.93749 -128.033 -55.8885 GPRESSAVG: 369360 1.60812 89.2627 -80.5389 11.6461 -35.7154 88.85 12.2573 -128.184 -53.5649 TIMING: 369360 CPU: 1174.7, 0.00314148/step Wall: 1174.7, 0.00314148/step, 0.114001 hours remaining, 237.496094 MB of memory in use. ENERGY: 369360 4024.3313 20583.5885 14746.8083 242.0317 -203536.9418 3447.3625 126.4278 0.0000 51959.4515 -108406.9403 298.6117 -160366.3918 -108039.6710 299.4733 183.3995 208.9361 766062.7602 -29.8571 -29.2241 PRESSURE: 369400 236.511 187.243 -173.282 134.086 295.778 122.781 -60.3064 -76.0783 238.023 GPRESSURE: 369400 250.854 128.847 -169.987 -7.02583 356.375 91.74 85.9588 -78.2708 241.188 PRESSAVG: 369400 38.157 60.5657 -74.7432 -10.7323 128.057 157.076 36.4072 -72.6355 35.8785 GPRESSAVG: 369400 38.4164 58.3925 -76.0054 -7.14454 131.349 141.757 36.2863 -70.5949 32.3919 TIMING: 369400 CPU: 1174.83, 0.00317522/step Wall: 1174.83, 0.00317522/step, 0.11519 hours remaining, 237.496094 MB of memory in use. ENERGY: 369400 3993.6763 20382.2702 14634.4616 235.4222 -203750.8406 3550.0134 114.1311 0.0000 52408.4918 -108432.3740 301.1923 -160840.8657 -108059.9714 299.7312 256.7706 282.8055 764737.6364 67.3642 67.3859 PRESSURE: 369440 156.872 -241.51 60.1315 -259.512 -77.4129 65.7743 89.1047 -39.8479 207.047 GPRESSURE: 369440 251.792 -108.973 -35.3963 -229.333 27.5475 193.442 100.219 -211.14 85.7456 PRESSAVG: 369440 -91.3797 35.1375 -58.7755 0.668659 -42.4527 44.6472 21.4083 -114.562 -48.6077 GPRESSAVG: 369440 -94.8469 40.4832 -59.6543 -5.26855 -41.802 61.0449 21.7208 -106.406 -47.052 TIMING: 369440 CPU: 1174.95, 0.0031305/step Wall: 1174.95, 0.0031305/step, 0.113533 hours remaining, 237.496094 MB of memory in use. ENERGY: 369440 3994.0144 20638.1196 14671.5536 255.6993 -203211.1193 3119.3420 110.8582 0.0000 52000.9547 -108420.5775 298.8502 -160421.5322 -108064.5754 299.3829 95.5019 121.6949 766240.2282 -60.8134 -61.2336 PRESSURE: 369480 -132.98 36.4541 11.0214 63.2361 -228.868 189.555 -85.8981 183.187 -188.957 GPRESSURE: 369480 -199.378 -95.1447 79.4139 70.4709 -215.174 137.387 -186.918 103.772 -77.5693 PRESSAVG: 369480 -71.2114 53.3958 4.4222 52.374 11.5753 150.938 -34.0264 94.9213 19.5529 GPRESSAVG: 369480 -69.2496 48.9421 4.16924 53.1072 7.25751 144.139 -36.7394 91.3114 21.2298 TIMING: 369480 CPU: 1175.08, 0.00310494/step Wall: 1175.08, 0.00310493/step, 0.112571 hours remaining, 237.496094 MB of memory in use. ENERGY: 369480 3949.2439 20461.6104 14681.7620 240.0427 -203031.2542 2846.4211 120.0029 0.0000 52222.8642 -108509.3068 300.1255 -160732.1710 -108143.0961 299.5304 -183.6019 -164.0403 766759.8287 -13.3611 -13.5874 PRESSURE: 369520 -292.953 13.072 139.537 77.5755 -163.264 53.3356 -5.80502 122.051 -66.3892 GPRESSURE: 369520 -261.582 135.768 82.7294 52.0424 -90.6426 71.8984 11.7351 93.2964 -110.852 PRESSAVG: 369520 -59.4093 18.166 36.2988 68.2004 60.2654 100.009 -94.4191 149.212 -91.7496 GPRESSAVG: 369520 -61.2805 25.7506 38.8671 68.6568 61.3638 99.3389 -91.6058 145.328 -90.6726 TIMING: 369520 CPU: 1175.2, 0.00315307/step Wall: 1175.2, 0.00315308/step, 0.114282 hours remaining, 237.496094 MB of memory in use. ENERGY: 369520 3925.1638 20770.8735 14667.6772 274.0358 -203081.7461 2888.3246 113.9114 0.0000 51860.5881 -108581.1716 298.0435 -160441.7597 -108221.2429 298.9096 -174.2021 -154.3587 766175.5566 -30.2978 -30.1964 PRESSURE: 369560 159.432 -63.0737 84.8195 32.0433 283.744 -31.9126 -36.7017 54.6194 191.032 GPRESSURE: 369560 246.782 -53.8753 60.6501 66.0376 273.464 6.6891 39.1576 26.831 208.492 PRESSAVG: 369560 14.8874 -30.5768 171.042 47.8183 -8.25021 28.6903 42.9363 102.764 -26.9575 GPRESSAVG: 369560 23.7397 -39.6295 168.756 46.3002 -12.538 30.4213 35.3714 109.353 -31.2641 TIMING: 369560 CPU: 1175.33, 0.00312235/step Wall: 1175.33, 0.00312235/step, 0.113133 hours remaining, 237.496094 MB of memory in use. ENERGY: 369560 3952.2613 20539.0610 14635.7167 250.3245 -203442.4781 3227.9827 116.1942 0.0000 52088.8177 -108632.1201 299.3552 -160720.9377 -108255.7801 298.9358 211.4024 242.9125 764855.5830 -6.7734 -6.6875 PRESSURE: 369600 -283.685 -196.742 119.021 -134.609 206.393 -287.553 63.9057 -173.121 28.4077 GPRESSURE: 369600 -218.884 -232.579 10.2798 -99.949 255.093 -227.712 38.7694 -177.086 8.94812 PRESSAVG: 369600 31.9441 -13.021 10.3267 70.5157 -7.60871 -17.9823 -74.3026 76.9257 21.1026 GPRESSAVG: 369600 24.2581 -6.16268 5.71586 65.8501 -9.34775 -19.5046 -71.6806 71.7729 30.4319 TIMING: 369600 CPU: 1175.45, 0.00315895/step Wall: 1175.45, 0.00315896/step, 0.114424 hours remaining, 237.496094 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: 369600 4018.3418 20535.0142 14654.2310 248.2155 -203300.3737 3093.7629 116.7995 0.0000 51975.1272 -108658.8816 298.7018 -160634.0088 -108288.7622 298.9101 -16.2948 15.0523 764850.5664 15.1460 15.1141 PRESSURE: 369640 26.8934 24.4098 -140.713 59.9839 118.402 71.1388 -159.939 209.639 212.071 GPRESSURE: 369640 55.8453 -34.4286 -106.388 117.682 152.579 73.2828 -230.328 95.7213 209.825 PRESSAVG: 369640 -162.425 -62.3155 -61.3181 -6.42134 110.29 -145.407 -96.9863 -24.6708 51.3555 GPRESSAVG: 369640 -152.884 -66.7476 -57.6016 -4.94755 109.039 -149.144 -89.055 -23.1036 42.3038 TIMING: 369640 CPU: 1175.58, 0.00314704/step Wall: 1175.58, 0.00314703/step, 0.113958 hours remaining, 237.496094 MB of memory in use. ENERGY: 369640 3962.4089 20599.8914 14733.7207 248.2252 -203418.5990 3240.9249 116.2626 0.0000 51975.0440 -108542.1214 298.7013 -160517.1655 -108176.9673 298.4526 119.1223 139.4166 765392.7179 -0.2601 -0.5136 PRESSURE: 369680 33.5622 -203.778 -51.5739 -212.607 491.116 -201.362 -25.0591 -80.5034 -22.3369 GPRESSURE: 369680 -21.0567 -190.103 -10.6218 -177.199 496.856 -140.241 56.8476 -54.7733 109.201 PRESSAVG: 369680 7.22955 -149.943 -40.563 -140.228 48.8873 -123.84 -24.5966 14.7311 -44.826 GPRESSAVG: 369680 -3.77004 -137.684 -33.8514 -142.223 52.4349 -121.541 -40.3342 17.0105 -37.233 TIMING: 369680 CPU: 1175.7, 0.00311292/step Wall: 1175.7, 0.00311292/step, 0.112688 hours remaining, 237.496094 MB of memory in use. ENERGY: 369680 4009.6532 20537.7745 14750.9551 255.4973 -203845.5890 3418.4855 111.3833 0.0000 52177.8367 -108584.0035 299.8667 -160761.8402 -108224.7937 299.1641 167.4470 195.0001 764735.2880 3.7636 3.8106 PRESSURE: 369720 188.818 -42.1396 -194.546 -80.1921 100.243 -34.6075 -194.188 24.4024 -445.111 GPRESSURE: 369720 193.703 -71.559 -291.17 -185.018 102.445 -12.5587 -189.398 56.5425 -384.825 PRESSAVG: 369720 -22.317 -44.162 -34.7295 -75.5661 35.1221 -76.813 -22.516 18.2421 8.25628 GPRESSAVG: 369720 -25.8523 -61.0359 -39.5015 -67.4167 38.2614 -72.5447 -5.28904 17.8765 8.50315 TIMING: 369720 CPU: 1175.83, 0.00317081/step Wall: 1175.83, 0.00317082/step, 0.114748 hours remaining, 237.496094 MB of memory in use. ENERGY: 369720 3976.4613 20654.3442 14731.4906 258.9196 -203738.4445 3404.2475 115.9182 0.0000 51913.4274 -108683.6357 298.3472 -160597.0631 -108319.6478 298.7492 -52.0166 -29.5591 765765.3616 7.0204 6.9707 PRESSURE: 369760 -124.817 -182.993 -29.0946 -187.001 -571.205 -23.3593 -67.2378 -67.7513 401.723 GPRESSURE: 369760 -162.264 -96.2691 -1.2927 -132.611 -393.195 18.8177 -100.84 6.95307 341.318 PRESSAVG: 369760 23.7193 -103.006 6.33647 -126.971 58.208 132.836 -17.8852 130.476 1.49424 GPRESSAVG: 369760 26.1442 -93.5519 7.62571 -128.437 70.3784 131.552 -25.2061 114.99 -12.4569 TIMING: 369760 CPU: 1175.96, 0.00312304/step Wall: 1175.96, 0.00312303/step, 0.112984 hours remaining, 237.496094 MB of memory in use. ENERGY: 369760 4047.7803 20700.4083 14714.8247 236.5976 -203512.7223 3058.5920 104.6502 0.0000 52027.5969 -108622.2722 299.0033 -160649.8692 -108261.2719 298.7304 -98.0996 -71.3806 765812.6483 27.8072 28.0219 PRESSURE: 369800 -201.83 -280.494 -18.8531 -281.758 340.875 207.12 -50.0367 156.219 71.9104 GPRESSURE: 369800 -83.8507 -252.198 -83.6769 -269.105 334.787 212.833 -39.0722 -60.9288 29.2955 PRESSAVG: 369800 -49.3479 43.0187 -32.1827 39.3221 92.3886 33.2019 -73.3118 -4.11029 -0.369021 GPRESSAVG: 369800 -42.1475 40.374 -31.0278 36.6686 74.9606 28.7441 -81.5118 2.74237 10.6916 TIMING: 369800 CPU: 1176.08, 0.00315288/step Wall: 1176.08, 0.00315288/step, 0.114029 hours remaining, 237.496094 MB of memory in use. ENERGY: 369800 3981.4528 20667.0295 14647.9926 224.8389 -203532.2669 3197.8142 105.3083 0.0000 52072.8439 -108634.9866 299.2633 -160707.8306 -108260.1882 299.4325 70.3185 93.4106 765833.6331 14.2239 14.5016 PRESSURE: 369840 -183.616 96.3086 218.586 73.5977 -121.277 249.253 196.04 206.87 98.1566 GPRESSURE: 369840 -246.821 38.9023 184.115 164.591 -89.4865 226.594 285.601 229.451 200.557 PRESSAVG: 369840 37.114 -56.2981 35.8288 -60.7934 94.0509 60.2791 17.3765 8.35502 9.81218 GPRESSAVG: 369840 31.8214 -59.9206 35.3449 -60.6384 100.472 58.8196 22.8683 17.5457 8.13099 TIMING: 369840 CPU: 1176.21, 0.00315296/step Wall: 1176.21, 0.00315296/step, 0.113997 hours remaining, 237.496094 MB of memory in use. ENERGY: 369840 3962.2214 20470.8240 14738.7954 255.3810 -202953.6756 2908.8752 109.4036 0.0000 51831.2371 -108676.9379 297.8748 -160508.1750 -108321.1577 298.3254 -68.9121 -45.2502 766694.3809 46.9924 46.8082 PRESSURE: 369880 -39.5583 44.5992 14.7961 -2.82366 78.1228 52.2336 3.15168 9.01866 -303 GPRESSURE: 369880 15.0134 5.13306 -30.9748 -6.53445 2.2939 89.2874 4.97418 18.8167 -205.499 PRESSAVG: 369880 44.6003 -26.1934 37.8272 -70.2663 44.3913 115.071 12.2872 75.9021 -10.3145 GPRESSAVG: 369880 47.7933 -25.7991 35.1276 -65.3838 36.0858 116.697 19.3421 75.2013 -4.76555 TIMING: 369880 CPU: 1176.33, 0.00312162/step Wall: 1176.33, 0.00312162/step, 0.112829 hours remaining, 237.496094 MB of memory in use. ENERGY: 369880 3940.6679 20600.0805 14608.3532 230.8463 -203125.6122 3004.9662 100.5357 0.0000 52009.4015 -108630.7609 298.8987 -160640.1623 -108269.2473 298.8721 -88.1453 -62.7305 766439.9231 26.2257 26.3712 PRESSURE: 369920 61.4084 63.7548 -51.676 1.46058 195.821 49.8001 -41.0133 35.4551 336.732 GPRESSURE: 369920 5.35731 81.7273 -25.8152 -21.9594 295.777 40.4036 3.54857 100.595 366.516 PRESSAVG: 369920 -78.1097 15.489 21.3829 -44.9409 65.3272 23.6769 20.1669 -2.64255 36.0356 GPRESSAVG: 369920 -79.2911 18.9246 25.6978 -56.056 73.5608 28.7116 17.0131 -5.39445 28.0296 TIMING: 369920 CPU: 1176.46, 0.00312123/step Wall: 1176.46, 0.00312123/step, 0.11278 hours remaining, 237.496094 MB of memory in use. ENERGY: 369920 3890.1327 20692.9674 14672.1552 254.1428 -203383.1727 3049.1446 104.6441 0.0000 52173.5582 -108546.4278 299.8422 -160719.9860 -108184.5490 298.9476 197.9872 222.5502 765334.3838 7.7510 7.4331 PRESSURE: 369960 14.0048 121.376 -64.741 83.1083 32.039 -132.794 -27.5649 -143.326 102.979 GPRESSURE: 369960 168.91 77.421 -61.8193 79.9589 26.4759 -155.854 10.4482 -90.7646 30.8046 PRESSAVG: 369960 28.7806 37.8513 44.5509 -7.96939 57.0172 29.7652 65.8008 15.7379 52.7972 GPRESSAVG: 369960 33.2162 35.8291 39.3512 -0.388522 49.7958 33.6685 64.1633 13.765 55.7748 TIMING: 369960 CPU: 1176.58, 0.00317346/step Wall: 1176.58, 0.00317346/step, 0.114632 hours remaining, 237.496094 MB of memory in use. ENERGY: 369960 3952.5630 20627.3372 14719.5418 245.1857 -203361.7159 3094.0719 110.2037 0.0000 52198.4970 -108414.3156 299.9855 -160612.8127 -108054.6535 299.7271 49.6743 75.3969 765758.2537 46.1983 46.2623 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 -58.1939 -253.365 62.6156 -323.477 12.8153 1.45079 102.437 37.0051 -50.4945 GPRESSURE: 370000 -46.1462 -162.126 60.7412 -311.261 7.74981 -38.2926 34.566 93.4889 34.7923 PRESSAVG: 370000 -3.63657 34.7221 -28.3974 -13.6478 -80.0692 -101.195 5.35227 -93.1693 -85.1194 GPRESSAVG: 370000 -0.166744 27.4047 -34.7546 -4.60674 -80.0781 -115.301 8.20955 -91.2253 -87.9676 TIMING: 370000 CPU: 1176.81, 0.00554917/step Wall: 1176.81, 0.00554917/step, 0.200387 hours remaining, 237.496094 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: 370000 3905.9516 20594.1880 14738.1322 242.2368 -203189.8740 2902.7662 106.8526 0.0000 52254.6278 -108445.1187 300.3081 -160699.7465 -108080.2961 299.7079 -31.9577 -1.2013 765788.9472 -56.2750 -56.0708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 PRESSURE: 370040 -164.168 -232.338 2.35909 -346.588 146.85 231.662 51.5675 308.424 -9.3843 GPRESSURE: 370040 -136.156 -214.284 31.8485 -359.819 146.686 199.101 53.6096 166.029 27.3747 PRESSAVG: 370040 -114.112 12.6918 -100.646 -85.5827 155.338 -68.0424 -53.6319 2.59129 51.6305 GPRESSAVG: 370040 -124.251 18.9649 -90.4135 -90.7932 162.693 -66.5773 -42.9434 -5.75304 53.1349 TIMING: 370040 CPU: 1176.95, 0.00364839/step Wall: 1176.95, 0.00364839/step, 0.131707 hours remaining, 237.496094 MB of memory in use. ENERGY: 370040 3982.9116 20563.5799 14620.5220 249.8652 -202902.0506 2873.2873 102.4262 0.0000 52019.5139 -108489.9444 298.9569 -160509.4583 -108121.7476 298.8831 -8.9007 12.6349 765363.2480 30.9521 30.5257 PRESSURE: 370080 -370.835 59.4883 -94.6567 -10.8402 -252.386 67.4443 -52.0794 148.81 101.148 GPRESSURE: 370080 -315.084 79.8123 -102.834 -7.58116 -205.671 133.09 56.8722 83.2769 84.5436 PRESSAVG: 370080 -83.2312 53.7917 -132.2 -50.4306 -41.3874 -60.6441 -82.045 13.7446 99.8468 GPRESSAVG: 370080 -81.3909 54.7022 -132.183 -68.2132 -41.6879 -50.1879 -94.0321 17.6166 100.094 TIMING: 370080 CPU: 1177.08, 0.00316045/step Wall: 1177.08, 0.00316045/step, 0.114057 hours remaining, 237.496094 MB of memory in use. ENERGY: 370080 4002.0229 20557.2254 14678.9744 253.0355 -203002.1928 2973.7076 109.7660 0.0000 51907.0977 -108520.3634 298.3108 -160427.4611 -108157.1898 298.8784 -174.0245 -145.4035 766159.6122 -8.2573 -7.6617 PRESSURE: 370120 -87.8017 19.3122 -153.583 35.9099 -8.06409 -206.186 -71.5019 -159.722 175.525 GPRESSURE: 370120 -62.737 33.8572 -93.7335 44.3632 18.8819 -243.779 -14.9372 -36.3764 187.761 PRESSAVG: 370120 -109.164 -36.2323 -172.764 -53.8871 120.96 -75.1722 -115.836 -0.0492467 -41.7753 GPRESSAVG: 370120 -110.336 -41.3134 -173.191 -28.4896 122.745 -72.9746 -111.698 1.96433 -43.3141 TIMING: 370120 CPU: 1177.2, 0.00314885/step Wall: 1177.2, 0.00314885/step, 0.113603 hours remaining, 237.496094 MB of memory in use. ENERGY: 370120 3920.4427 20483.2622 14739.1889 233.4938 -202935.6031 2761.0537 113.2287 0.0000 52051.7012 -108633.2318 299.1418 -160684.9331 -108262.6752 298.9094 26.5531 47.9686 766163.2885 -9.9931 -10.3016 PRESSURE: 370160 91.127 -143.316 -168.934 -82.5572 -82.3121 46.7665 -137.655 37.4964 -556.396 GPRESSURE: 370160 197.22 -118.408 -165.933 -42.6066 -69.936 139.791 -107.302 15.1369 -576.41 PRESSAVG: 370160 -21.3802 -21.0293 -48.5502 25.9552 -32.0495 -7.40958 14.2487 -6.11314 -43.3145 GPRESSAVG: 370160 -23.9971 -17.4439 -52.9211 20.8114 -34.4162 -18.5846 7.1321 -4.04712 -38.3403 TIMING: 370160 CPU: 1177.33, 0.00314838/step Wall: 1177.33, 0.00314838/step, 0.113552 hours remaining, 237.496094 MB of memory in use. ENERGY: 370160 3968.4000 20436.7154 14691.7977 228.8174 -203282.7587 3065.0129 110.0261 0.0000 52127.9781 -108654.0110 299.5802 -160781.9891 -108296.3610 298.8141 -182.5271 -149.7087 766024.1560 -32.2481 -32.2512 PRESSURE: 370200 -124.074 -47.057 107.583 37.0826 99.2887 -52.402 68.0974 -58.6831 148.948 GPRESSURE: 370200 -126.634 -37.7713 96.6404 16.946 122.499 -68.703 46.768 -122.056 188.572 PRESSAVG: 370200 -11.2187 -137.923 -42.3207 -59.5089 -73.1581 12.4731 -35.3052 2.16174 23.5438 GPRESSAVG: 370200 -6.75738 -140.678 -40.0122 -51.219 -75.3502 14.0643 -31.7865 15.0808 21.3487 TIMING: 370200 CPU: 1177.46, 0.00311933/step Wall: 1177.46, 0.00311932/step, 0.112469 hours remaining, 237.496094 MB of memory in use. ENERGY: 370200 3910.8827 20487.5007 14719.2599 239.8059 -203485.1444 3244.4547 101.6427 0.0000 52179.0743 -108602.5236 299.8739 -160781.5979 -108243.0015 298.6466 41.3873 61.4792 764313.1235 -20.2777 -20.2529 PRESSURE: 370240 -19.6771 229.228 162.738 289.634 -131.309 190.953 83.5882 159.32 -5.10288 GPRESSURE: 370240 50.2214 199.599 205.128 255.812 -54.2506 167.419 45.5328 107.456 -80.7635 PRESSAVG: 370240 28.041 -10.5298 36.755 59.3493 -24.8595 -16.2487 -37.6695 -34.6871 7.49187 GPRESSAVG: 370240 23.9886 -9.78844 38.5587 50.7802 -14.1845 -14.2564 -50.0525 -50.6034 1.19308 TIMING: 370240 CPU: 1177.58, 0.00314627/step Wall: 1177.58, 0.00314627/step, 0.113406 hours remaining, 237.496094 MB of memory in use. ENERGY: 370240 4071.1196 20519.1050 14702.6953 249.5763 -203117.2319 2948.3589 114.6822 0.0000 51893.7809 -108617.9136 298.2343 -160511.6946 -108254.4195 298.8597 -52.0296 -28.2642 764551.3522 3.5578 3.6657 PRESSURE: 370280 -67.2704 -125.54 172.72 -70.4849 8.84509 -159.109 63.6528 -239.316 72.3656 GPRESSURE: 370280 -118.333 -95.8981 151.823 -11.3005 81.269 -167.648 165.271 -39.4423 124.982 PRESSAVG: 370280 57.301 14.4348 73.3381 71.4759 -52.0014 88.2766 -12.0872 31.884 -37.4224 GPRESSAVG: 370280 65.3111 14.9572 76.1344 68.5041 -61.6318 87.1833 -2.33156 42.1466 -35.2488 TIMING: 370280 CPU: 1177.71, 0.00313882/step Wall: 1177.71, 0.00313882/step, 0.113102 hours remaining, 237.496094 MB of memory in use. ENERGY: 370280 3987.8288 20446.6095 14710.1093 254.6293 -203137.4336 3081.3219 116.8846 0.0000 51887.8315 -108652.2186 298.2001 -160540.0502 -108288.2050 298.4948 4.6468 29.3058 763582.0333 -10.7076 -10.5232 PRESSURE: 370320 200.152 13.7185 -183.761 -1.39189 157.477 258.696 -339.499 177.324 223.668 GPRESSURE: 370320 335.234 -85.3728 -200.987 41.6751 174.213 189.98 -284.667 71.1503 133.763 PRESSAVG: 370320 20.9856 54.8532 43.4796 81.9613 41.1369 56.4068 -97.8344 -32.8469 -1.56074 GPRESSAVG: 370320 16.5822 59.0576 30.0294 76.1118 42.1639 60.4572 -95.8063 -43.8043 0.80349 TIMING: 370320 CPU: 1177.83, 0.00314818/step Wall: 1177.83, 0.00314818/step, 0.113404 hours remaining, 237.496094 MB of memory in use. ENERGY: 370320 3971.9004 20575.2353 14690.8654 245.6612 -203625.5388 3276.3858 115.0627 0.0000 52165.7576 -108584.6705 299.7973 -160750.4281 -108218.2558 299.4186 193.7656 214.4031 763496.8378 20.1872 19.8498 PRESSURE: 370360 57.7201 -127.203 -131.206 -170.057 -234.819 -122.705 -286.481 -160.002 -70.8831 GPRESSURE: 370360 49.4913 -79.2318 -52.1095 -110.04 -191.597 -52.7204 -435.351 -127.483 -16.6421 PRESSAVG: 370360 62.3067 -51.4818 128.055 -78.6039 -17.6428 64.3995 -40.8089 -10.1084 11.2919 GPRESSAVG: 370360 64.1559 -51.8637 142.551 -74.7725 -21.8181 64.3471 -39.744 -15.1762 14.4718 TIMING: 370360 CPU: 1177.96, 0.00317931/step Wall: 1177.96, 0.00317931/step, 0.114491 hours remaining, 237.496094 MB of memory in use. ENERGY: 370360 3994.9045 20544.5394 14756.0502 239.5054 -203245.7205 2989.8379 122.9575 0.0000 52149.4613 -108448.4644 299.7037 -160597.9256 -108076.3033 299.8682 -82.6606 -52.9158 764041.7000 18.6520 18.9365 PRESSURE: 370400 1.69172 -77.3634 211.875 -119.541 -369.064 40.5404 124.42 84.2061 -216.851 GPRESSURE: 370400 14.8388 -26.7441 216.04 -79.8161 -242.606 -34.45 89.8035 129.586 -293.006 PRESSAVG: 370400 54.6804 -2.03301 43.2564 -47.7351 -47.5196 106.213 -75.5809 119.41 12.5795 GPRESSAVG: 370400 53.2235 -12.9541 34.8807 -51.3078 -43.6187 100.025 -76.5755 127.747 10.1347 TIMING: 370400 CPU: 1178.09, 0.00315756/step Wall: 1178.09, 0.00315756/step, 0.113672 hours remaining, 237.496094 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: 370400 3977.1742 20638.4900 14722.4567 260.3365 -203450.3645 3055.8654 118.0575 0.0000 52078.1523 -108599.8319 299.2939 -160677.9842 -108240.7470 299.8083 -194.7413 -173.5909 763283.1182 6.5801 6.5798 PRESSURE: 370440 -80.3041 20.5432 -227.264 -64.1812 -244.067 -212.878 -207.289 -178.566 -466.996 GPRESSURE: 370440 -117.033 154.003 -242.158 -67.0725 -180.082 -194.686 -126.571 -216.482 -419.679 PRESSAVG: 370440 110.435 31.5416 -59.433 -40.1796 -89.9423 -25.0558 -95.8365 31.2374 22.8316 GPRESSAVG: 370440 107.537 39.3083 -52.5667 -41.4689 -87.1142 -17.7911 -102.407 30.9646 24.1595 TIMING: 370440 CPU: 1178.21, 0.0031323/step Wall: 1178.21, 0.0031323/step, 0.112728 hours remaining, 237.496094 MB of memory in use. ENERGY: 370440 3966.6840 20551.0378 14723.1327 264.6508 -203146.9652 2871.4672 116.2215 0.0000 51998.4315 -108655.3396 298.8357 -160653.7712 -108297.3178 299.6601 -263.7889 -238.9312 765412.8823 14.4415 14.8607 PRESSURE: 370480 -108.111 -45.9089 -177.175 -90.7088 -112.97 169.972 -102.508 180.391 -108.835 GPRESSURE: 370480 29.1147 68.502 -136.168 -105.33 -122.183 141.548 -191.571 160.94 -154.007 PRESSAVG: 370480 134.843 10.5202 -203.515 -55.8605 -175.747 6.96413 -145.866 17.7667 4.94884 GPRESSAVG: 370480 139.325 17.5711 -208.789 -43.2379 -177.375 -1.44015 -148.089 23.8675 1.36224 TIMING: 370480 CPU: 1178.34, 0.00310663/step Wall: 1178.34, 0.00310663/step, 0.11177 hours remaining, 237.496094 MB of memory in use. ENERGY: 370480 3991.1585 20424.7231 14656.0678 260.2426 -203193.3553 3129.9762 109.4176 0.0000 51811.0501 -108810.7192 297.7588 -160621.7693 -108452.9397 298.3512 -109.9721 -82.3582 765464.3598 -11.9849 -12.2292 PRESSURE: 370520 -8.43192 61.2312 38.053 79.7741 -72.9722 -116.051 51.6851 -114.139 -152.506 GPRESSURE: 370520 -136.268 73.5105 13.7523 -57.1779 63.1934 -98.0428 -174.139 -248.278 -99.5561 PRESSAVG: 370520 38.4841 -28.0176 11.2676 -32.72 -9.73194 -14.1974 47.5424 -16.9534 51.7529 GPRESSAVG: 370520 33.7306 -35.7772 4.44427 -31.6049 -7.09335 -13.8352 55.7699 -26.1759 53.7021 TIMING: 370520 CPU: 1178.46, 0.00310695/step Wall: 1178.46, 0.00310695/step, 0.111747 hours remaining, 237.496094 MB of memory in use. ENERGY: 370520 3997.8513 20417.5121 14683.4635 259.4252 -203212.1294 3139.8610 114.6331 0.0000 51777.1565 -108822.2267 297.5640 -160599.3833 -108460.7915 297.8058 -77.9700 -57.5435 764512.6218 26.8350 26.7798 PRESSURE: 370560 -142.544 -144.546 -251.991 -99.6737 -381.987 -219.654 -212.106 -182.882 -168.108 GPRESSURE: 370560 -68.8418 -64.0223 -122.231 -32.6903 -353.376 -156.17 -190.385 -57.0959 -200.233 PRESSAVG: 370560 122.713 -33.8516 -20.2543 -2.12514 -148.093 -19.1942 7.58039 8.13799 -91.2489 GPRESSAVG: 370560 125.019 -25.8142 -15.3909 -7.30354 -149.356 -19.9967 10.839 12.7058 -92.2119 TIMING: 370560 CPU: 1178.58, 0.00309194/step Wall: 1178.58, 0.00309194/step, 0.111172 hours remaining, 237.496094 MB of memory in use. ENERGY: 370560 4006.9912 20317.9826 14711.9788 256.5621 -202911.0562 2769.3534 122.0251 0.0000 51883.3252 -108842.8377 298.1742 -160726.1629 -108477.5216 298.0077 -230.8798 -207.4836 765944.9744 -38.8762 -38.8495 PRESSURE: 370600 -276.666 -100.521 96.7172 -57.6379 -159.253 249.731 89.9558 268.469 343.635 GPRESSURE: 370600 -322.453 -61.9406 72.6616 -25.8093 -50.1346 309.713 62.77 169.791 359.878 PRESSAVG: 370600 10.9241 -125.475 -51.6023 -82.6142 -29.0316 -114.309 -30.7485 -79.7767 -44.9816 GPRESSAVG: 370600 10.4222 -133.974 -40.8736 -82.9752 -27.5693 -114.83 -40.4755 -75.434 -46.1787 TIMING: 370600 CPU: 1178.71, 0.00309506/step Wall: 1178.71, 0.00309506/step, 0.11125 hours remaining, 237.496094 MB of memory in use. ENERGY: 370600 4016.1416 20502.0374 14682.8819 256.4904 -203234.4479 3059.8988 117.7012 0.0000 51921.7529 -108677.5437 298.3950 -160599.2966 -108316.5294 297.9783 -30.7613 -4.2366 765095.3423 -21.0297 -21.1086 PRESSURE: 370640 -54.6297 16.07 -192.384 51.2989 223.371 -168.582 -282.416 -119.46 76.9689 GPRESSURE: 370640 49.3478 -26.0084 -225.347 130.393 202.352 -156.56 -253.576 7.35057 81.7424 PRESSAVG: 370640 65.3853 -101.124 -26.7065 -64.4399 -25.9014 80.0191 -65.04 107.678 -27.6604 GPRESSAVG: 370640 66.2997 -103.509 -37.2002 -67.6394 -25.5682 83.8019 -52.7894 108.83 -28.4924 TIMING: 370640 CPU: 1178.83, 0.00310225/step Wall: 1178.83, 0.00310225/step, 0.111474 hours remaining, 237.496094 MB of memory in use. ENERGY: 370640 3984.3675 20415.0124 14762.6278 247.9414 -203187.8895 2852.0826 112.8502 0.0000 52204.3693 -108608.6384 300.0192 -160813.0077 -108240.8121 298.9045 81.9034 111.1473 763558.2462 3.9411 4.0797 PRESSURE: 370680 185.839 14.4344 174.171 66.9842 -47.0112 146.557 -6.96393 204.929 -207.138 GPRESSURE: 370680 137.457 -9.20966 265.579 102.301 -5.99733 68.885 -53.7808 155.162 -121.282 PRESSAVG: 370680 -104.106 31.9707 9.9082 75.0766 48.9982 5.79777 -143.33 63.4592 -36.6363 GPRESSAVG: 370680 -105.578 30.1538 14.6226 80.7058 52.1799 6.37633 -150.921 63.8609 -37.4125 TIMING: 370680 CPU: 1178.96, 0.00313662/step Wall: 1178.96, 0.00313662/step, 0.112674 hours remaining, 237.496094 MB of memory in use. ENERGY: 370680 4055.4540 20471.8668 14649.8109 256.3089 -203182.1652 2908.1500 116.8576 0.0000 52181.1762 -108542.5409 299.8859 -160723.7171 -108173.6943 299.0512 -22.7703 3.3927 763492.3495 -30.5815 -30.2703 PRESSURE: 370720 -28.896 -110.89 -109.876 -118.107 -124.725 -196.39 -228.331 -82.12 99.1164 GPRESSURE: 370720 -26.7616 -128.293 -107.622 -100.324 -90.4293 -72.3137 -203.47 56.5679 148.231 PRESSAVG: 370720 -63.5914 -69.6565 85.5718 -45.3882 51.2521 -49.4038 -72.1634 44.8234 2.59337 GPRESSAVG: 370720 -63.3294 -59.7741 88.6538 -51.8417 47.6805 -55.5094 -73.6215 41.2838 4.45394 TIMING: 370720 CPU: 1179.08, 0.0031377/step Wall: 1179.08, 0.0031377/step, 0.112678 hours remaining, 237.496094 MB of memory in use. ENERGY: 370720 4030.5124 20418.8013 14744.1010 263.1313 -203025.1703 2761.6199 116.5317 0.0000 52135.7110 -108554.7616 299.6246 -160690.4726 -108198.3355 299.4083 -18.1682 10.3466 762854.0966 -3.2486 -3.7316 PRESSURE: 370760 -430.618 -359.586 125.499 -381.492 222.107 -141.587 72.3969 -58.5275 155.28 GPRESSURE: 370760 -304.295 -334.615 104.636 -306.275 207.25 -144.504 55.0247 8.19784 120.408 PRESSAVG: 370760 -101.447 -9.62465 68.5181 -27.6769 79.7034 -22.403 -18.5457 68.3619 101.378 GPRESSAVG: 370760 -98.7425 -18.6552 55.4227 -24.89 75.2138 -17.542 -10.489 65.6037 103.49 TIMING: 370760 CPU: 1179.21, 0.00312451/step Wall: 1179.21, 0.00312451/step, 0.11217 hours remaining, 237.496094 MB of memory in use. ENERGY: 370760 4039.3440 20545.4114 14751.7389 261.4635 -202957.2783 2698.2706 115.2232 0.0000 51997.9579 -108547.8687 298.8330 -160545.8266 -108191.8408 299.2461 -17.7434 7.7878 762595.6109 26.5446 26.6539 PRESSURE: 370800 104.79 -5.9234 -23.4012 -20.9539 468.078 -23.2213 -48.1864 -10.12 -100.626 GPRESSURE: 370800 133.011 -58.5301 -128.094 -55.593 521.572 -22.0809 10.5715 -9.47322 -109.699 PRESSAVG: 370800 -44.4133 -110.265 53.7521 -131.031 160.385 -49.3737 32.8832 1.15278 -23.1001 GPRESSAVG: 370800 -48.1123 -99.6068 61.6155 -138.455 167.383 -44.5875 24.737 -8.55643 -27.5464 TIMING: 370800 CPU: 1179.33, 0.00315838/step Wall: 1179.33, 0.00315837/step, 0.113351 hours remaining, 237.496094 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: 370800 4102.4989 20392.2383 14702.5651 249.3446 -203105.2202 3012.6538 102.2423 0.0000 51908.5278 -108635.1495 298.3190 -160543.6773 -108284.4177 299.5164 157.4141 181.6278 762307.9344 30.9571 30.5747 PRESSURE: 370840 -57.5925 -126.23 180.614 -161.756 -104.226 173.01 134.473 126.131 -126.775 GPRESSURE: 370840 -18.7081 -17.7948 169.272 -158.065 -53.7368 149.753 107.68 248.27 -134.361 PRESSAVG: 370840 -42.4994 14.7883 41.6014 -8.67435 -6.02574 -7.38885 6.65112 -38.8596 49.4741 GPRESSAVG: 370840 -40.8312 5.27644 38.518 -0.508598 -14.3989 -18.3513 14.9187 -28.4672 55.2038 TIMING: 370840 CPU: 1179.46, 0.00314844/step Wall: 1179.46, 0.00314845/step, 0.112959 hours remaining, 237.496094 MB of memory in use. ENERGY: 370840 4096.3440 20475.4924 14656.7994 253.4511 -203474.6824 3130.6746 113.8512 0.0000 52165.8548 -108582.2148 299.7979 -160748.0696 -108229.5787 299.6700 -96.1977 -68.9355 762531.7432 0.3163 -0.0088 PRESSURE: 370880 111.87 -110.004 -136.181 -166.21 -110.547 87.3849 -167.003 61.6429 12.4015 GPRESSURE: 370880 163.834 -151.9 -273.513 -225.717 -71.3567 123.417 38.9499 165.052 6.58317 PRESSAVG: 370880 -86.0683 -86.4665 47.768 -142.318 111.574 33.4345 4.19005 2.10577 8.5584 GPRESSAVG: 370880 -87.6462 -83.0311 46.5982 -144.6 110.564 44.4566 -3.60599 5.02608 11.065 TIMING: 370880 CPU: 1179.59, 0.00314719/step Wall: 1179.59, 0.00314719/step, 0.112879 hours remaining, 237.496094 MB of memory in use. ENERGY: 370880 3907.0739 20383.0910 14648.9604 242.3997 -202750.2274 2756.3418 114.6330 0.0000 52119.5767 -108578.1508 299.5319 -160697.7275 -108207.9456 299.0023 4.5745 33.0201 764010.8958 11.3547 11.3275 PRESSURE: 370920 93.3248 -84.6835 159.988 -126.835 -265.126 72.9091 136.919 79.3171 130.847 GPRESSURE: 370920 157.575 -74.6117 224.933 -94.2306 -301.851 102.7 76.7054 43.6108 189.396 PRESSAVG: 370920 -25.7452 -13.56 -19.2221 -54.4558 -43.9194 71.2424 -40.4378 48.8452 52.3525 GPRESSAVG: 370920 -27.1754 -14.6356 -11.3722 -53.7754 -38.6166 72.2262 -42.3019 46.7531 48.1882 TIMING: 370920 CPU: 1179.71, 0.00311877/step Wall: 1179.71, 0.00311877/step, 0.111825 hours remaining, 237.496094 MB of memory in use. ENERGY: 370920 4024.0275 20460.8947 14716.5401 274.2185 -203278.1408 2876.3937 111.6668 0.0000 52208.4458 -108605.9535 300.0427 -160814.3994 -108232.6844 299.2915 -13.6514 15.0403 763325.3586 -5.7707 -5.8680 PRESSURE: 370960 253.661 -79.4892 59.0317 -135.84 -21.4521 149.931 75.3066 230.481 457.771 GPRESSURE: 370960 201.053 -46.3876 4.25455 -107.766 108.035 130.548 17.3265 165.94 465.361 PRESSAVG: 370960 31.0503 -56.8361 9.12364 -105.838 -52.0502 -28.8483 -1.2756 12.9035 21.1951 GPRESSAVG: 370960 34.233 -50.1383 2.71333 -99.7841 -57.8995 -30.3092 1.18349 1.99708 24.5137 TIMING: 370960 CPU: 1179.83, 0.00311223/step Wall: 1179.83, 0.00311223/step, 0.111556 hours remaining, 237.496094 MB of memory in use. ENERGY: 370960 4040.5364 20504.9481 14639.5923 247.0116 -203241.5652 3022.7948 111.5166 0.0000 52069.2717 -108605.8935 299.2428 -160675.1653 -108242.2169 300.3411 229.9933 258.1494 762972.9324 0.0651 0.2824 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 371000 WRITING COORDINATES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART COORDINATES PRESSURE: 371000 -17.5044 -344.033 -170.617 -364.686 -35.2723 -171.941 -124.982 -58.0609 74.3983 GPRESSURE: 371000 98.4111 -314.403 -156.357 -339.45 4.38516 -71.581 -47.5992 -26.769 -0.844587 PRESSAVG: 371000 21.5538 -23.3619 -122.398 -68.7592 -9.7561 -100.822 -84.1967 0.958957 -72.7016 GPRESSAVG: 371000 20.9121 -23.8998 -124.766 -76.2185 -4.68926 -96.3417 -78.7942 7.01866 -77.1128 TIMING: 371000 CPU: 1180.01, 0.00435169/step Wall: 1180.01, 0.00435169/step, 0.155936 hours remaining, 237.496094 MB of memory in use. ENERGY: 371000 4017.1243 20463.1163 14686.3616 250.7656 -202973.5749 2715.7680 109.7022 0.0000 52148.9894 -108581.7475 299.7010 -160730.7369 -108218.5566 299.8996 7.2072 33.9839 763417.0357 -20.3013 -20.2967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 371000 WRITING VELOCITIES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371040 96.5615 -108.844 -66.3099 -84.7013 -35.0908 15.0088 -26.3715 34.3452 -165.436 GPRESSURE: 371040 61.1797 -100.516 -176.911 -79.0331 21.2945 118.894 -97.9769 -180.103 -102.415 PRESSAVG: 371040 -30.0393 -85.7671 21.1395 -85.0011 -21.9864 -116.831 67.3367 -40.4333 49.4167 GPRESSAVG: 371040 -32.6624 -90.4048 21.9745 -83.2068 -24.5514 -115.632 61.0276 -36.656 53.4482 TIMING: 371040 CPU: 1180.16, 0.00388456/step Wall: 1180.16, 0.00388456/step, 0.139154 hours remaining, 237.496094 MB of memory in use. ENERGY: 371040 4027.3270 20450.8178 14643.9027 254.0208 -203267.9244 2961.4112 114.0711 0.0000 52272.3743 -108543.9994 300.4101 -160816.3737 -108177.2146 299.3155 -34.6550 -6.6470 763746.4493 -0.8697 -1.2552 PRESSURE: 371080 -117.002 273.812 68.5334 330.898 -134.552 -95.9423 58.4535 -196.366 -191.454 GPRESSURE: 371080 -82.0941 308.438 98.4136 225.487 -97.4934 -43.9161 41.2102 -114.437 -179.744 PRESSAVG: 371080 -69.827 -48.1616 -138.105 -9.27531 89.3591 58.0762 -118.501 5.27178 -9.1349 GPRESSAVG: 371080 -70.3418 -50.8303 -134.01 -7.91689 93.342 53.3116 -109.815 4.31388 -10.8492 TIMING: 371080 CPU: 1180.29, 0.00312297/step Wall: 1180.29, 0.00312297/step, 0.111837 hours remaining, 237.496094 MB of memory in use. ENERGY: 371080 4005.2421 20356.2649 14594.9754 239.7514 -202877.8759 2910.0769 126.3468 0.0000 52156.7871 -108488.4313 299.7458 -160645.2184 -108124.2662 299.8457 -147.6694 -119.7773 765431.0880 3.4657 4.0503 PRESSURE: 371120 -275.999 80.1692 120.555 163.594 7.84185 14.8785 33.8804 -88.2906 -217.187 GPRESSURE: 371120 -238.75 44.5404 -3.53188 209.776 -12.5608 45.5414 126.837 -37.0379 -139.221 PRESSAVG: 371120 -8.88133 -30.5267 112.68 36.7716 -7.83917 -59.6094 76.9427 -184.825 -31.7863 GPRESSAVG: 371120 -7.9703 -28.2051 116.079 42.1596 -10.9358 -62.6472 67.3155 -181.232 -28.8561 TIMING: 371120 CPU: 1180.41, 0.0030992/step Wall: 1180.41, 0.0030992/step, 0.110951 hours remaining, 237.496094 MB of memory in use. ENERGY: 371120 4092.0323 20532.4323 14636.4326 258.1167 -203339.6908 3070.9764 126.4708 0.0000 52137.4758 -108485.7539 299.6348 -160623.2297 -108124.3557 299.5635 -161.7815 -130.1771 764779.6384 -16.1689 -15.9207 PRESSURE: 371160 -18.4868 0.679439 69.0277 76.9465 7.77509 -162.669 -28.8241 -211.371 -73.1628 GPRESSURE: 371160 -60.0688 -63.0473 63.5658 -3.01583 74.1057 -115.696 -29.7281 -171.078 -8.27094 PRESSAVG: 371160 -37.8771 27.9513 27.1809 115.271 16.6945 71.1386 -74.7497 7.95206 31.8519 GPRESSAVG: 371160 -41.694 23.506 25.0385 115.292 22.544 65.8541 -69.8178 7.22794 29.6399 TIMING: 371160 CPU: 1180.54, 0.00310504/step Wall: 1180.54, 0.00310504/step, 0.111126 hours remaining, 237.496094 MB of memory in use. ENERGY: 371160 4065.1476 20454.7774 14623.3002 249.5730 -203021.6391 2951.0370 129.3716 0.0000 52095.5412 -108452.8911 299.3938 -160548.4323 -108095.6647 299.7080 -27.9582 1.9220 764884.7687 3.5564 3.4967 PRESSURE: 371200 203.003 189.377 94.5458 231.929 6.55219 -115.785 15.5196 -64.9487 -222.552 GPRESSURE: 371200 272.007 132.031 51.8752 256.894 -64.0449 -98.8907 -27.0698 -127.446 -137.579 PRESSAVG: 371200 -81.104 -76.6165 85.6559 -21.0243 120.672 -71.9471 1.37007 -77.3893 50.2488 GPRESSAVG: 371200 -76.9044 -80.8808 78.8869 -26.4839 110.935 -69.2391 -4.21109 -75.2578 54.3806 TIMING: 371200 CPU: 1180.66, 0.00311469/step Wall: 1180.66, 0.00311469/step, 0.111437 hours remaining, 237.496094 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: 371200 4105.6859 20254.8121 14655.8190 256.9415 -202954.6012 2957.5489 115.1621 0.0000 52081.1262 -108527.5053 299.3109 -160608.6316 -108158.7228 299.7826 -4.3324 23.4613 764836.3195 29.9388 29.4704 PRESSURE: 371240 -243.654 -53.7682 118.17 -67.7287 -21.2989 -100.463 1.07283 -74.281 -119.295 GPRESSURE: 371240 -256.728 -67.9423 158.11 -70.5469 116.612 -117.438 104.643 -57.5759 -140.88 PRESSAVG: 371240 -108.948 18.495 48.4538 33.586 54.3961 -54.3528 -49.0782 -20.1904 54.4855 GPRESSAVG: 371240 -106.703 31.9113 57.9049 39.3262 57.8709 -44.305 -47.0156 -30.379 50.1274 TIMING: 371240 CPU: 1180.79, 0.00313556/step Wall: 1180.79, 0.00313557/step, 0.112149 hours remaining, 237.496094 MB of memory in use. ENERGY: 371240 3954.2747 20341.1650 14655.9608 250.9014 -203047.5009 2958.9568 119.9093 0.0000 52251.2644 -108515.0685 300.2887 -160766.3329 -108141.6657 299.3288 -128.0828 -93.6656 765292.0457 -0.0222 0.4319 PRESSURE: 371280 127.197 -58.698 -58.9146 -108.31 -23.6754 26.1189 -145.993 100.578 -190.932 GPRESSURE: 371280 98.1407 -45.7089 -3.2094 -117.222 2.94571 64.6182 -111.276 19.9669 -126.842 PRESSAVG: 371280 24.6401 -52.0215 146.968 -79.4485 -0.399347 -70.4393 39.2631 -26.7197 -14.7038 GPRESSAVG: 371280 21.7041 -52.0712 145.226 -87.6437 5.77025 -78.4007 40.2395 -28.6665 -19.7656 TIMING: 371280 CPU: 1180.91, 0.00314636/step Wall: 1180.91, 0.00314636/step, 0.1125 hours remaining, 237.496094 MB of memory in use. ENERGY: 371280 4005.5710 20238.5000 14693.3295 258.5697 -202944.2945 2854.3064 120.0645 0.0000 52288.1745 -108485.7789 300.5009 -160773.9535 -108117.1668 299.6259 -29.1367 -8.5851 765455.7532 3.1790 2.5696 PRESSURE: 371320 -270.606 69.0412 172.295 -27.1342 -106.408 -34.378 154.931 88.5685 112.577 GPRESSURE: 371320 -298.556 113.984 104.91 -8.76118 14.53 11.645 121.374 74.0796 121.087 PRESSAVG: 371320 70.8868 25.2683 52.1711 -49.5098 1.17557 -83.9155 1.2623 28.5894 56.0536 GPRESSAVG: 371320 73.1449 20.4501 54.1058 -37.7153 1.24295 -85.6421 1.4454 43.2782 55.8679 TIMING: 371320 CPU: 1181.04, 0.00313285/step Wall: 1181.04, 0.00313285/step, 0.111982 hours remaining, 237.496094 MB of memory in use. ENERGY: 371320 3987.7952 20666.9468 14698.9730 238.1869 -203211.6210 3079.9573 114.3495 0.0000 51938.5328 -108486.8796 298.4915 -160425.4124 -108129.9086 299.5559 -88.1459 -54.3131 765422.3890 42.7053 43.4186 PRESSURE: 371360 -147.936 147.106 -69.32 72.2152 19.3996 -26.3041 -46.3703 13.3737 -65.8322 GPRESSURE: 371360 -52.4504 -17.5978 -115.515 -16.9683 20.699 -77.5837 -92.9107 157.484 -82.7304 PRESSAVG: 371360 58.7078 27.0176 41.4483 -67.5554 104.404 18.9471 49.9819 108.931 32.6098 GPRESSAVG: 371360 58.6178 19.4385 35.8267 -79.3343 99.2125 17.4672 38.3479 111.675 36.5652 TIMING: 371360 CPU: 1181.16, 0.00311718/step Wall: 1181.16, 0.00311719/step, 0.111387 hours remaining, 237.496094 MB of memory in use. ENERGY: 371360 4011.3227 20463.1714 14662.9892 228.7928 -202716.3584 3049.8884 123.1876 0.0000 51748.3083 -108428.6981 297.3982 -160177.0063 -108069.3265 299.6548 -64.7895 -38.1606 766170.3976 65.2406 64.7985 PRESSURE: 371400 -140.072 36.7453 -15.0659 -10.4608 -0.0264317 136.543 62.0555 120.347 58.5444 GPRESSURE: 371400 -111.527 201.417 -3.07884 42.0551 87.202 96.3159 173.03 170.619 -0.633512 PRESSAVG: 371400 -59.6424 121.748 -128.856 59.7369 67.6723 38.1704 -77.8055 52.23 -67.883 GPRESSAVG: 371400 -67.8038 131.703 -123.376 61.2128 73.5541 39.0063 -70.82 32.233 -65.1707 TIMING: 371400 CPU: 1181.29, 0.0031083/step Wall: 1181.29, 0.0031083/step, 0.111035 hours remaining, 237.496094 MB of memory in use. ENERGY: 371400 4021.1754 20509.9265 14674.8681 259.2579 -203018.9824 2885.2538 114.4975 0.0000 52185.2688 -108368.7343 299.9095 -160554.0032 -108010.6517 299.4645 -27.1846 -8.3193 765594.8691 -19.9510 -19.8068 PRESSURE: 371440 -89.7303 88.1693 -47.593 91.016 -370.395 16.695 24.1828 0.43006 -136.801 GPRESSURE: 371440 -97.3274 60.3677 -56.0802 8.09603 -340.893 -75.8597 46.7597 49.392 -88.0404 PRESSAVG: 371440 -39.2547 26.9292 -49.7917 1.30849 17.5237 -8.88079 23.3728 -26.4161 30.8748 GPRESSAVG: 371440 -30.4932 33.3038 -58.6633 7.23103 6.13279 -2.0688 37.1509 -15.431 31.4054 TIMING: 371440 CPU: 1181.41, 0.00310091/step Wall: 1181.41, 0.00310091/step, 0.110737 hours remaining, 237.496094 MB of memory in use. ENERGY: 371440 4038.5163 20666.5316 14657.3253 238.7543 -202967.7635 2992.7987 111.0269 0.0000 51946.0096 -108316.8008 298.5344 -160262.8104 -107963.3017 299.4667 -198.9753 -175.4204 765730.5427 3.0479 2.3483 PRESSURE: 371480 173.517 -137.753 135.499 -91.9649 76.3922 60.0942 128.445 65.5843 400.012 GPRESSURE: 371480 205.551 -22.3381 73.1447 -128.785 158.863 15.4234 -5.60061 162.92 368.154 PRESSAVG: 371480 55.8642 -64.4597 -31.0902 -37.4014 -10.0742 22.9941 11.127 8.0335 67.4129 GPRESSAVG: 371480 49.6095 -69.9918 -24.4834 -39.8776 -1.05097 29.7612 9.21091 7.08245 67.3739 TIMING: 371480 CPU: 1181.54, 0.00310635/step Wall: 1181.54, 0.00310634/step, 0.110896 hours remaining, 237.496094 MB of memory in use. ENERGY: 371480 3991.1440 20543.8415 14633.4473 256.6224 -203279.4884 3218.4921 108.4660 0.0000 52352.8191 -108174.6560 300.8724 -160527.4751 -107808.1594 299.7252 216.6405 244.1893 764230.1313 37.7343 38.6441 PRESSURE: 371520 43.2986 -50.5017 -205.473 -15.3705 -85.253 92.7704 -228.091 71.6822 -44.7792 GPRESSURE: 371520 42.1834 -137.437 -152.87 -27.2098 -24.2254 57.1045 -239.941 61.7735 -22.7675 PRESSAVG: 371520 151.931 -82.7479 -24.4863 -40.4877 -19.8012 6.72018 -45.907 6.32699 47.3208 GPRESSAVG: 371520 155.469 -76.7232 -28.5875 -48.5219 -19.4799 -6.27912 -45.8493 5.70839 44.726 TIMING: 371520 CPU: 1181.66, 0.00310265/step Wall: 1181.66, 0.00310265/step, 0.11073 hours remaining, 237.496094 MB of memory in use. ENERGY: 371520 3966.0837 20486.7407 14678.6014 254.9738 -202942.3749 2875.4500 99.9126 0.0000 52386.5062 -108194.1066 301.0660 -160580.6128 -107830.4399 299.6873 -28.9112 -1.6032 765344.9550 59.8170 60.2384 PRESSURE: 371560 -34.9372 -83.3529 129.795 -60.641 176.573 103.124 35.8196 89.3518 141.431 GPRESSURE: 371560 -27.5312 -38.4372 137.307 11.0162 221.976 -4.76006 134.153 106.394 181.261 PRESSAVG: 371560 -52.9912 -123.455 50.3243 -95.049 2.96993 -42.3009 -2.82909 -60.9838 -77.0979 GPRESSAVG: 371560 -52.0531 -129.061 49.2509 -87.9914 -1.3227 -44.8521 -2.09923 -55.0087 -74.6322 TIMING: 371560 CPU: 1181.79, 0.00312322/step Wall: 1181.79, 0.00312322/step, 0.111429 hours remaining, 237.496094 MB of memory in use. ENERGY: 371560 3923.4106 20535.1116 14742.5183 241.4953 -203256.8463 3053.4987 112.6049 0.0000 52353.8209 -108294.3861 300.8781 -160648.2069 -107920.6924 300.2598 94.3557 125.2351 766417.8850 -42.3731 -42.6693 PRESSURE: 371600 -108.153 118.171 -35.5818 129.922 472.173 -4.5751 -109.023 -31.3055 78.9832 GPRESSURE: 371600 -145.537 182.009 -57.3007 113.922 431.2 19.9308 -150.399 9.17998 231.375 PRESSAVG: 371600 -65.1615 0.841525 42.2449 22.3229 52.9374 -12.2249 -46.7212 -28.1089 0.192588 GPRESSAVG: 371600 -63.2202 4.63528 50.3276 22.7026 52.9795 -11.1078 -55.853 -31.0684 -2.38528 TIMING: 371600 CPU: 1181.91, 0.00311813/step Wall: 1181.91, 0.00311814/step, 0.111214 hours remaining, 237.496094 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: 371600 3997.5122 20438.1343 14686.0353 250.4282 -203713.1796 3544.7129 117.1929 0.0000 52312.8264 -108366.3374 300.6425 -160679.1638 -107996.1118 299.9112 147.6677 172.3459 764977.2186 -4.0105 -4.2086 PRESSURE: 371640 -27.4534 -248.093 66.0407 -280.15 -43.8957 -88.3397 42.1054 -127.106 183.32 GPRESSURE: 371640 23.6597 -205.539 38.5931 -227.651 -8.07654 -177.359 36.2617 -120.684 176.121 PRESSAVG: 371640 -47.2237 75.6634 6.03008 62.7055 135.795 -66.775 -46.7394 -95.7451 -3.85771 GPRESSAVG: 371640 -47.9223 76.1277 3.74186 51.9006 138.491 -61.952 -52.6006 -94.163 -5.70013 TIMING: 371640 CPU: 1182.04, 0.00314036/step Wall: 1182.04, 0.00314036/step, 0.111971 hours remaining, 237.496094 MB of memory in use. ENERGY: 371640 3971.2170 20479.7700 14665.8818 246.8666 -202936.3463 2934.7832 113.6693 0.0000 52033.9072 -108490.2512 299.0396 -160524.1584 -108127.0502 299.3110 37.3237 63.9013 765674.0575 28.2380 28.2896 PRESSURE: 371680 -234.298 124.589 147.321 13.3551 -27.2259 -158.222 205.694 -154.76 21.6195 GPRESSURE: 371680 -160.363 60.7524 77.6737 72.7665 11.2528 -237.602 263.202 -54.7566 0.044781 PRESSAVG: 371680 -67.9052 -7.28883 36.5986 -71.4814 106.087 -40.3718 50.4196 -55.6209 1.91242 GPRESSAVG: 371680 -60.5566 -13.3879 29.6755 -64.3596 104.125 -48.1059 58.233 -57.103 -2.13397 TIMING: 371680 CPU: 1182.16, 0.00311475/step Wall: 1182.16, 0.00311475/step, 0.111023 hours remaining, 237.496094 MB of memory in use. ENERGY: 371680 3965.1653 20526.3603 14665.5699 250.2038 -203271.2288 2988.5636 109.6720 0.0000 52165.3035 -108600.3904 299.7947 -160765.6940 -108229.7899 299.1351 -79.9681 -49.6885 764517.9754 13.3646 13.8115 PRESSURE: 371720 -454.433 -48.6265 -485.643 -195.373 -553.417 -34.2923 -343.862 -26.7086 302.755 GPRESSURE: 371720 -490.063 112.438 -478.291 -219.827 -517.653 -69.7015 -330.187 -0.662215 359.925 PRESSAVG: 371720 -120.822 125.759 -141.552 -4.69987 -62.4975 -40.2374 -36.2399 -32.7487 40.2562 GPRESSAVG: 371720 -131.687 130.029 -135.396 -3.02008 -59.1967 -24.8283 -36.0961 -40.0094 46.4579 TIMING: 371720 CPU: 1182.28, 0.00310998/step Wall: 1182.28, 0.00310998/step, 0.110819 hours remaining, 237.496094 MB of memory in use. ENERGY: 371720 3967.7598 20467.4237 14680.6884 273.0908 -202684.8443 2652.0132 111.6443 0.0000 51911.4421 -108620.7819 298.3358 -160532.2240 -108260.2538 298.7485 -235.0315 -215.9301 767428.1428 -47.6879 -48.1420 PRESSURE: 371760 333.887 162.044 -111.254 78.575 10.0462 1.5737 7.44907 53.0925 -131.867 GPRESSURE: 371760 330.844 194.738 -51.7813 50.6935 18.6838 102.46 9.89593 46.0073 -52.1638 PRESSAVG: 371760 -84.4434 109.959 -195.194 -6.42438 46.4738 10.272 -64.1031 44.9487 -5.10672 GPRESSAVG: 371760 -83.7206 114.319 -194.337 -0.548731 46.7069 4.86184 -72.5595 37.1154 -3.87362 TIMING: 371760 CPU: 1182.41, 0.00312855/step Wall: 1182.41, 0.00312855/step, 0.111446 hours remaining, 237.496094 MB of memory in use. ENERGY: 371760 4018.5100 20322.9769 14642.1329 252.5484 -203161.0653 2965.1505 110.0941 0.0000 52217.7275 -108631.9249 300.0960 -160849.6524 -108258.9797 298.5394 70.6887 99.1215 765761.1626 -14.3588 -13.6291 PRESSURE: 371800 185.858 -22.9582 -244.117 -38.6452 -0.989159 317.777 -195.154 362.296 90.8861 GPRESSURE: 371800 234.974 27.6162 -254.801 -29.0005 41.573 197.286 -114.5 227.766 61.2566 PRESSAVG: 371800 -8.77185 37.9508 -74.1401 -15.1401 -60.1653 37.459 11.5057 80.9144 -13.4564 GPRESSAVG: 371800 -5.72192 27.002 -76.5765 -21.3234 -62.4482 34.6458 14.505 92.6626 -13.4524 TIMING: 371800 CPU: 1182.53, 0.00312496/step Wall: 1182.53, 0.00312496/step, 0.111283 hours remaining, 237.496094 MB of memory in use. ENERGY: 371800 3969.9360 20538.7583 14630.1523 236.9453 -203504.6037 3169.0299 124.7776 0.0000 52291.1419 -108543.8623 300.5179 -160835.0042 -108177.2154 299.7626 91.9182 112.6013 766295.9540 -27.4645 -27.2075 PRESSURE: 371840 -64.6395 22.5658 72.6515 47.3303 -1.56462 -219.507 77.4265 -160.758 -39.1633 GPRESSURE: 371840 -21.3547 105.184 36.3165 42.021 37.5783 -233.666 -10.1814 -229.721 -24.5884 PRESSAVG: 371840 -94.6933 -48.2901 -98.3158 -35.8652 51.6141 25.3386 -77.8091 86.7411 -60.7322 GPRESSAVG: 371840 -91.4573 -43.5232 -109.117 -40.4705 56.4457 21.5036 -64.0748 86.9346 -67.2845 TIMING: 371840 CPU: 1182.66, 0.00310724/step Wall: 1182.66, 0.00310724/step, 0.110618 hours remaining, 237.496094 MB of memory in use. ENERGY: 371840 4028.6402 20448.1742 14555.4332 251.3893 -203040.0198 3230.4381 125.8392 0.0000 51941.3359 -108458.7697 298.5076 -160400.1056 -108104.6251 299.2378 -35.1225 -2.7882 767060.0631 -34.6038 -34.0987 PRESSURE: 371880 -192.037 -27.8619 -196.421 -7.63295 373.512 -210.401 -240.134 -213.324 163.708 GPRESSURE: 371880 -44.8005 109.212 -87.6381 -24.5583 418.573 -132.287 -50.245 -67.7117 42.4339 PRESSAVG: 371880 -83.583 -8.38156 6.99892 15.5635 55.1076 -56.01 -15.2534 -16.2873 -8.89936 GPRESSAVG: 371880 -84.9 -9.37617 23.2509 25.9668 51.601 -53.3749 -20.2972 -11.4797 -4.97946 TIMING: 371880 CPU: 1182.78, 0.00309842/step Wall: 1182.78, 0.00309842/step, 0.110269 hours remaining, 237.496094 MB of memory in use. ENERGY: 371880 4015.1119 20587.7323 14685.3311 239.7353 -203346.1616 3193.0137 120.1975 0.0000 51962.4364 -108542.6033 298.6288 -160505.0397 -108192.5285 298.3715 115.0610 138.7356 765540.4218 -12.4583 -12.7595 PRESSURE: 371920 60.4381 166.654 315.315 171.978 -142.325 -197.804 267.252 -257.427 -462.116 GPRESSURE: 371920 108.648 79.7411 257.771 172.05 -113.628 -164.847 38.5346 -262.575 -459.7 PRESSAVG: 371920 -80.2823 -25.0333 27.9063 -14.6204 46.9304 13.1274 -11.6234 -32.6942 19.2777 GPRESSAVG: 371920 -84.6509 -23.5481 24.1639 -26.5627 46.3195 20.5073 -21.3219 -48.9499 24.1997 TIMING: 371920 CPU: 1182.91, 0.00311226/step Wall: 1182.91, 0.00311227/step, 0.110727 hours remaining, 237.496094 MB of memory in use. ENERGY: 371920 4005.8566 20559.7017 14676.2319 227.5004 -203230.9840 3041.6834 119.8076 0.0000 51975.0403 -108625.1620 298.7013 -160600.2023 -108259.7469 298.0290 -181.3344 -154.8932 766758.1842 -4.6914 -4.7106 PRESSURE: 371960 -385.865 -68.2863 -200.388 -34.1543 -35.8498 122.599 -304.783 118.459 -128.698 GPRESSURE: 371960 -364.816 -28.4835 -126.244 38.0654 -21.3323 112.016 -98.1065 75.0245 -79.6463 PRESSAVG: 371960 -42.5974 -9.0522 7.48808 9.44963 64.7964 -60.6729 -74.4906 -92.4299 -0.583498 GPRESSAVG: 371960 -37.9113 -9.36178 1.23035 25.6334 63.3813 -65.8928 -69.3293 -82.5943 -2.08335 TIMING: 371960 CPU: 1183.03, 0.00311009/step Wall: 1183.03, 0.00311009/step, 0.110616 hours remaining, 237.496094 MB of memory in use. ENERGY: 371960 4013.8246 20577.0732 14663.2765 215.1768 -202803.2175 2873.9421 112.5244 0.0000 51811.8788 -108535.5209 297.7636 -160347.3997 -108176.5889 298.5986 -183.4710 -155.2648 767116.4895 7.2052 7.7955 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 372000 WRITING COORDINATES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART COORDINATES PRESSURE: 372000 -222.746 -103.94 395.834 -34.9587 -72.5544 -138.917 331.369 -52.2903 269.798 GPRESSURE: 372000 -168.632 -66.3167 322.494 -22.6173 -51.5273 -183.733 151.237 -138.403 275.343 PRESSAVG: 372000 -123.391 -67.2991 142.974 -14.0663 74.1649 9.60419 51.2195 50.4708 -28.493 GPRESSAVG: 372000 -127.366 -67.8536 149.038 -27.4066 71.4059 1.23082 62.1188 48.6836 -23.6389 TIMING: 372000 CPU: 1183.2, 0.00424859/step Wall: 1183.2, 0.00424859/step, 0.151061 hours remaining, 237.496094 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: 372000 3920.1634 20547.8613 14731.3514 266.1689 -203225.1052 3196.3612 109.3913 0.0000 51880.0719 -108573.7358 298.1555 -160453.8077 -108221.3184 298.9328 -8.5005 18.3946 766972.9825 -25.9063 -26.5330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 372000 WRITING VELOCITIES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 372040 111.316 -130.196 -202.426 -51.2005 302.247 -7.94339 -210.749 69.7916 -55.2155 GPRESSURE: 372040 181.403 22.7219 -100.451 -94.3879 329.586 30.0366 -191.763 154.473 -68.5792 PRESSAVG: 372040 -122.493 -99.4845 88.3986 -21.5859 48.3575 -59.3921 54.6462 34.6404 -14.8198 GPRESSAVG: 372040 -120.307 -94.7349 83.4303 -19.3111 49.8468 -61.2894 46.6153 40.917 -18.781 TIMING: 372040 CPU: 1183.36, 0.0038444/step Wall: 1183.36, 0.0038444/step, 0.136647 hours remaining, 237.496094 MB of memory in use. ENERGY: 372040 3903.5701 20494.7707 14636.4594 220.6654 -202990.4849 3100.2634 105.1719 0.0000 52149.3740 -108380.2101 299.7032 -160529.5840 -108009.7426 299.6785 119.4492 147.4698 766839.4060 -29.6518 -29.7471 PRESSURE: 372080 -114.981 -97.9798 -76.0004 -70.9887 -89.7307 41.8117 -58.0088 53.6471 164.046 GPRESSURE: 372080 -65.5699 -139.784 -205.106 74.7994 -47.9646 -13.4218 -67.3574 73.9009 153.918 PRESSAVG: 372080 -54.5524 -70.6071 -79.0229 -13.4184 84.0943 -15.4841 -80.4363 28.4072 -0.266959 GPRESSAVG: 372080 -58.9072 -90.822 -71.5548 -7.83565 80.4044 -5.347 -88.3252 21.2855 6.05407 TIMING: 372080 CPU: 1183.48, 0.003125/step Wall: 1183.48, 0.003125/step, 0.111042 hours remaining, 237.496094 MB of memory in use. ENERGY: 372080 3965.3172 20542.7607 14684.2330 255.8027 -202924.1585 3004.4412 106.8522 0.0000 51957.3488 -108407.4028 298.5996 -160364.7516 -108039.2320 299.5057 -13.5552 13.4612 766573.7143 9.7583 9.1837 PRESSURE: 372120 -281.346 14.4991 -160.973 -22.486 -72.4806 -141.191 -136.394 -156.03 -31.7774 GPRESSURE: 372120 -177.144 19.474 -66.0749 -74.3918 14.7222 -54.2043 -141.225 -152.998 -138.435 PRESSAVG: 372120 -124.643 -152.823 -22.9929 -160.237 -1.30647 -51.2838 -4.26422 -60.2523 -25.4156 GPRESSAVG: 372120 -119.007 -141.3 -27.2746 -157.746 6.95053 -45.3704 -0.304382 -55.6654 -36.7119 TIMING: 372120 CPU: 1183.61, 0.00311717/step Wall: 1183.61, 0.00311717/step, 0.110729 hours remaining, 237.496094 MB of memory in use. ENERGY: 372120 4002.6411 20520.1025 14631.3950 253.5317 -202688.3088 2652.0362 115.0070 0.0000 52055.5021 -108458.0932 299.1637 -160513.5953 -108093.8419 299.0882 -128.5346 -100.2857 766871.9339 -50.4550 -49.5896 PRESSURE: 372160 139.486 -77.9184 -84.0287 -163.792 271.892 7.41252 -74.4989 18.3153 248.236 GPRESSURE: 372160 85.964 26.1844 -133.729 -228.881 311.866 -52.0619 -126.137 2.99651 338.187 PRESSAVG: 372160 -142.7 22.2144 -90.3775 -47.3586 136.341 -4.03464 -76.7615 5.53282 23.9798 GPRESSAVG: 372160 -143.719 19.1365 -85.8203 -53.3792 132.362 -15.5599 -75.6531 1.02988 28.5994 TIMING: 372160 CPU: 1183.73, 0.00311148/step Wall: 1183.73, 0.00311148/step, 0.110492 hours remaining, 237.496094 MB of memory in use. ENERGY: 372160 3939.8823 20533.5501 14681.6316 265.0638 -203420.3076 3295.5456 108.8993 0.0000 52197.1815 -108398.5533 299.9779 -160595.7349 -108032.1781 299.2440 219.8712 245.3389 765631.6001 5.8736 5.7477 PRESSURE: 372200 -274.068 -88.8117 -127.861 -176.118 -114.702 -207.73 -104.207 -229.695 -47.7888 GPRESSURE: 372200 -209.372 -15.4904 -39.07 -122.756 -62.7971 -239.846 -31.3127 -133.225 -69.5753 PRESSAVG: 372200 -145.551 6.53398 -18.8046 -84.6739 128.716 -158.246 -1.53069 -162.801 56.4647 GPRESSAVG: 372200 -142.071 17.5934 -26.9217 -91.5422 123.883 -152.427 -1.45997 -156.124 59.5899 TIMING: 372200 CPU: 1183.85, 0.00309344/step Wall: 1183.85, 0.00309344/step, 0.109817 hours remaining, 237.496094 MB of memory in use. ENERGY: 372200 4012.2027 20481.2138 14680.5296 243.6583 -203238.2236 2957.2729 112.0630 0.0000 52333.0605 -108418.2228 300.7588 -160751.2833 -108052.9398 300.2465 -145.5197 -113.9146 766153.2032 13.2099 13.8007 PRESSURE: 372240 -40.7541 18.3315 -51.1742 -45.6039 -68.8238 53.4522 -49.1262 55.6292 -117.203 GPRESSURE: 372240 -57.1899 42.1221 10.6645 -27.1856 -43.2931 24.8423 -90.011 38.2443 -79.2258 PRESSAVG: 372240 -38.4056 30.3051 -46.6114 -50.9806 24.0617 -53.0538 -22.6457 -57.3398 8.25567 GPRESSAVG: 372240 -40.0644 24.8969 -31.5367 -38.2603 24.9854 -56.0374 -24.4533 -64.453 7.89977 TIMING: 372240 CPU: 1183.98, 0.00310105/step Wall: 1183.98, 0.00310105/step, 0.110053 hours remaining, 237.496094 MB of memory in use. ENERGY: 372240 4029.2831 20608.5693 14617.5309 240.3820 -203424.9282 3021.9994 118.4837 0.0000 52249.9216 -108538.7580 300.2810 -160788.6797 -108169.3695 299.7037 -75.5935 -59.9029 765549.2819 -2.0294 -2.3931 PRESSURE: 372280 44.3794 -180.506 86.9828 -175.975 31.0668 -59.4207 35.9719 -15.5104 16.2617 GPRESSURE: 372280 143.735 -168.094 111.367 -142.601 38.1081 -67.9062 72.6877 -59.5746 5.34432 PRESSAVG: 372280 -39.4028 -24.0776 41.304 -52.6558 138.644 -44.7465 9.83876 -21.2188 -52.9889 GPRESSAVG: 372280 -40.7753 -32.0182 26.8571 -61.0061 143.046 -45.2278 10.0173 -14.8319 -55.4281 TIMING: 372280 CPU: 1184.1, 0.00307067/step Wall: 1184.1, 0.00307068/step, 0.108941 hours remaining, 237.496094 MB of memory in use. ENERGY: 372280 3994.9854 20384.4659 14642.6413 253.8211 -203603.5764 3201.6593 109.9290 0.0000 52287.5547 -108728.5198 300.4973 -161016.0744 -108358.9040 299.1351 30.5693 62.3957 764767.8008 15.4174 15.6142 LDB: ============= START OF LOAD BALANCING ============== 1197.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1197.29 LDB: =============== DONE WITH MIGRATION ================ 1197.3 PRESSURE: 372320 201.163 19.6399 -26.7039 101.488 200.335 -258.372 -56.4619 -285.155 -103.533 GPRESSURE: 372320 146.356 106.033 46.4396 8.82911 215.39 -230.479 -43.4291 -204.562 13.7956 PRESSAVG: 372320 32.6943 -115.814 90.4948 -62.3048 -28.3794 14.9052 42.8776 15.4119 -46.7868 GPRESSAVG: 372320 36.5155 -112.372 88.9648 -55.4399 -31.5672 15.0035 50.2699 10.8703 -46.6112 TIMING: 372320 CPU: 1184.23, 0.00314419/step Wall: 1184.23, 0.00314419/step, 0.111514 hours remaining, 241.089844 MB of memory in use. ENERGY: 372320 3960.1941 20467.6991 14677.8437 281.2871 -203373.0534 3328.0203 105.0196 0.0000 51855.4682 -108697.5215 298.0141 -160552.9897 -108337.6490 299.1384 99.3216 125.1804 765686.0661 -14.1573 -13.8876 PRESSURE: 372360 -25.2586 -239.574 -63.3795 -156.979 -106.144 104.075 -90.0939 43.5813 243.845 GPRESSURE: 372360 74.6508 -305.201 -84.0373 -194.994 -41.3977 53.6036 -57.262 13.5264 163.726 PRESSAVG: 372360 -13.5285 -62.1349 17.4337 19.7475 -5.22595 62.3618 -15.4636 9.58236 66.6746 GPRESSAVG: 372360 -20.537 -55.4923 7.41473 15.2384 -0.381825 60.8443 -13.1344 7.12239 67.7942 TIMING: 372360 CPU: 1184.35, 0.00312716/step Wall: 1184.35, 0.00312717/step, 0.110875 hours remaining, 241.160156 MB of memory in use. ENERGY: 372360 3978.9317 20568.8826 14707.6077 257.0425 -203242.5710 3134.9205 109.7153 0.0000 51879.3073 -108606.1633 298.1511 -160485.4706 -108240.0613 299.0410 37.4808 65.6597 765774.0658 15.9734 15.6251 LDB: ============= START OF LOAD BALANCING ============== 1197.61 LDB: Largest compute 7015 load 0.031673 is 16.2% of average load 0.196076 LDB: Average compute 0.004391 is 2.2% of average load 0.196076 LDB: TIME 1197.61 LOAD: AVG 0.196076 MAX 0.218519 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 241.16 MB LDB: TIME 1197.61 LOAD: AVG 0.196076 MAX 0.218519 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 241.297 MB LDB: TIME 1197.61 LOAD: AVG 0.196076 MAX 0.218519 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 241.297 MB LDB: ============== END OF LOAD BALANCING =============== 1197.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1197.62 PRESSURE: 372400 -101.886 -255.643 -56.0062 -208.297 -234.732 63.1045 -30.4497 -94.4622 -474.111 GPRESSURE: 372400 -91.8407 -270.416 -47.6212 -221.032 -169.794 30.3533 -38.2974 -35.4321 -477.539 PRESSAVG: 372400 82.0637 -127.929 47.7131 -62.3482 -16.4765 49.7434 57.051 -59.0659 4.92616 GPRESSAVG: 372400 86.1561 -137.79 62.6701 -56.8578 -15.7675 53.4072 44.0881 -57.0639 2.04939 TIMING: 372400 CPU: 1184.49, 0.00340381/step Wall: 1184.49, 0.00340381/step, 0.120646 hours remaining, 237.679688 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: 372400 3999.0071 20542.7448 14630.6718 270.9281 -202614.9703 2592.6659 115.3688 0.0000 51860.7611 -108602.8227 298.0445 -160463.5838 -108235.7993 298.5250 -270.2429 -246.3913 766141.5092 23.5044 24.1460 PRESSURE: 372440 -268.362 207.17 -157.61 227.852 -10.2823 123.614 -51.2006 -33.2075 157.18 GPRESSURE: 372440 -215.578 76.0272 -177.28 146.262 -45.0062 88.6726 -32.567 61.0431 218.82 PRESSAVG: 372440 -84.9021 -54.2884 -69.8614 -23.5394 71.9305 61.451 -7.45602 -105.472 16.0684 GPRESSAVG: 372440 -82.0422 -62.2723 -70.3819 -28.1415 68.8307 62.7404 0.468988 -106.875 16.8861 TIMING: 372440 CPU: 1184.61, 0.00312926/step Wall: 1184.61, 0.00312926/step, 0.11088 hours remaining, 237.937500 MB of memory in use. ENERGY: 372440 3979.9802 20571.3584 14646.3156 243.8487 -203202.3297 3079.1185 114.0548 0.0000 51955.2050 -108612.4485 298.5873 -160567.6536 -108254.1807 298.5273 -40.4881 -13.9213 764643.9939 1.0323 1.2249 PRESSURE: 372480 -331.398 216.024 -96.1002 196.019 -282.442 -170.522 30.0523 -191.594 -99.208 GPRESSURE: 372480 -335.257 232.931 -113.699 196.413 -213.184 -57.2169 58.248 -254.322 -91.3473 PRESSAVG: 372480 -15.2315 8.70904 -68.3572 6.84916 -44.2998 -54.0003 65.0177 -142.027 -0.817568 GPRESSAVG: 372480 -20.9784 19.6398 -67.4593 9.0259 -37.7616 -48.0698 66.8258 -146.573 -1.63901 TIMING: 372480 CPU: 1184.74, 0.00316611/step Wall: 1184.74, 0.00316611/step, 0.112151 hours remaining, 237.937500 MB of memory in use. ENERGY: 372480 4027.9001 20673.6622 14602.8880 239.9091 -202828.7464 2455.9806 112.4683 0.0000 52099.6278 -108616.3103 299.4173 -160715.9381 -108260.5979 298.7129 -237.6824 -213.2625 764845.5470 -20.1163 -20.1263 PRESSURE: 372520 13.3722 105.242 -88.5796 78.483 -72.3261 160.342 -68.7301 193.93 155.725 GPRESSURE: 372520 56.0013 62.9864 -18.0187 -5.89942 -28.9636 233.697 -60.3272 84.0833 146.378 PRESSAVG: 372520 21.1097 -42.2623 -66.6466 -61.9915 1.8741 -63.3811 7.82485 -36.1955 -67.9287 GPRESSAVG: 372520 26.8051 -41.4165 -74.8434 -64.2882 -1.97225 -72.5834 9.47687 -32.2987 -71.135 TIMING: 372520 CPU: 1184.86, 0.00312412/step Wall: 1184.86, 0.00312412/step, 0.110629 hours remaining, 238.195312 MB of memory in use. ENERGY: 372520 3907.7770 20652.5052 14695.4803 244.1153 -202828.6070 2794.5067 123.8368 0.0000 51753.6376 -108656.7482 297.4289 -160410.3857 -108304.5382 298.7827 32.2570 57.8053 764820.7727 -14.9816 -15.4341 PRESSURE: 372560 -245.167 -230.556 164.845 -276.768 -26.5794 -249.016 115.809 -201.191 180.295 GPRESSURE: 372560 -202.988 -166.221 152.438 -186.967 -66.5846 -171.269 -58.4383 -138.275 255.583 PRESSAVG: 372560 -75.2121 7.24664 -77.6827 -32.0354 -15.4769 -99.8178 -97.0845 -54.9818 -15.5493 GPRESSAVG: 372560 -77.563 10.6698 -74.4394 -37.6937 -17.3727 -93.0539 -106.288 -53.3513 -10.2042 TIMING: 372560 CPU: 1184.99, 0.00312832/step Wall: 1184.99, 0.00312832/step, 0.110742 hours remaining, 238.195312 MB of memory in use. ENERGY: 372560 3953.8887 20410.4171 14672.2454 249.0990 -203143.0814 2886.7017 115.4960 0.0000 52231.8416 -108623.3918 300.1771 -160855.2335 -108262.2792 298.5567 -30.4835 -4.6631 764793.2463 -35.4128 -35.0466 PRESSURE: 372600 30.5175 -27.6708 126.068 -30.6456 -41.1937 186.963 32.0432 187.671 -71.3194 GPRESSURE: 372600 43.3028 -44.5905 83.6364 -68.4985 5.33164 47.4217 16.9715 68.7769 -35.8959 PRESSAVG: 372600 -55.2512 -94.6479 43.7748 -117.202 -46.815 -0.577952 -23.1745 30.2525 -53.1278 GPRESSAVG: 372600 -55.8753 -95.663 41.5668 -105.951 -46.7053 -8.02824 -11.8244 26.6389 -53.3325 TIMING: 372600 CPU: 1185.11, 0.00312106/step Wall: 1185.11, 0.00312105/step, 0.11045 hours remaining, 238.195312 MB of memory in use. ENERGY: 372600 4004.8314 20675.3098 14659.3047 255.7766 -203098.1320 2892.4898 118.9992 0.0000 51887.9087 -108603.5118 298.2005 -160491.4205 -108236.1366 298.9084 -27.3319 4.2462 764858.8511 -51.7313 -51.9711 PRESSURE: 372640 -390.318 29.2091 60.0973 9.58565 32.6345 -417.902 -13.7653 -452.706 -144.422 GPRESSURE: 372640 -318.279 -14.8718 -61.1953 70.7074 50.8516 -326.654 -28.9038 -300.324 -145.225 PRESSAVG: 372640 19.2972 -16.3145 109.005 -26.6978 50.1856 -24.6763 9.77141 -62.6473 86.8788 GPRESSAVG: 372640 25.9457 -20.6426 106.913 -40.4697 46.1266 -15.6603 3.76293 -51.7021 85.8844 TIMING: 372640 CPU: 1185.24, 0.00310249/step Wall: 1185.24, 0.0031025/step, 0.10976 hours remaining, 238.195312 MB of memory in use. ENERGY: 372640 4028.2617 20443.3355 14658.1718 231.0872 -202842.3597 2729.1688 120.6787 0.0000 52089.5453 -108542.1106 299.3593 -160631.6560 -108178.6066 298.9847 -167.3686 -137.5506 765367.0816 52.1205 52.6522 PRESSURE: 372680 103.553 74.5379 187.805 48.8859 -79.8814 204.633 130.438 181.012 -71.3489 GPRESSURE: 372680 124.368 10.6199 157.306 21.9477 48.2178 148.66 126.044 167.802 -143.886 PRESSAVG: 372680 -97.9249 -38.2934 18.7452 -60.1905 -1.84702 35.6911 -41.2003 -1.87994 -28.8692 GPRESSAVG: 372680 -111.074 -33.6609 22.8643 -52.9625 4.73664 28.5277 -32.3525 -9.78377 -24.9327 TIMING: 372680 CPU: 1185.36, 0.00316205/step Wall: 1185.36, 0.00316205/step, 0.111831 hours remaining, 238.195312 MB of memory in use. ENERGY: 372680 4072.3938 20599.0677 14539.9840 266.4501 -202982.9774 2825.5288 111.4944 0.0000 52065.7420 -108502.3167 299.2225 -160568.0587 -108142.5825 299.3182 -15.8924 9.5668 765313.9455 -42.8804 -43.7567 PRESSURE: 372720 -98.1305 99.6256 250.6 57.0629 -220.41 93.7728 247.58 98.3276 277.085 GPRESSURE: 372720 -25.9282 140.214 205.765 69.1005 -159.63 62.2045 309.88 126.891 237.972 PRESSAVG: 372720 -19.5076 51.8235 140.125 22.718 57.2744 60.4644 113.268 62.0807 63.5056 GPRESSAVG: 372720 -12.1003 51.6551 142.558 25.3087 56.9294 59.1505 108.889 66.4471 56.4082 TIMING: 372720 CPU: 1185.49, 0.00313681/step Wall: 1185.49, 0.00313681/step, 0.110904 hours remaining, 238.195312 MB of memory in use. ENERGY: 372720 4031.6677 20442.1109 14579.1645 244.4406 -202727.7382 2565.4947 114.2424 0.0000 52252.4970 -108498.1204 300.2958 -160750.6174 -108121.4097 299.6775 -13.8184 17.4715 766407.5303 33.7575 33.7458 PRESSURE: 372760 2.32395 172.954 -117.609 124.951 110.577 -19.9953 -93.9979 6.72365 709.604 GPRESSURE: 372760 -47.5495 81.3185 -86.4826 -44.7434 199.802 -92.47 -190.087 147.41 749.545 PRESSAVG: 372760 -91.1587 53.4902 47.9284 3.92731 -36.8328 62.6772 63.314 82.5386 -65.378 GPRESSAVG: 372760 -98.0525 50.5971 46.8414 1.41818 -40.8775 67.2965 62.848 77.4931 -54.1918 TIMING: 372760 CPU: 1185.61, 0.00311303/step Wall: 1185.61, 0.00311302/step, 0.110028 hours remaining, 238.195312 MB of memory in use. ENERGY: 372760 3916.3452 20704.1096 14629.5395 285.9659 -203643.3592 3293.8232 113.0455 0.0000 52233.0837 -108467.4465 300.1842 -160700.5302 -108099.8374 299.2589 274.1680 300.5994 765913.5201 -64.4565 -64.3739 PRESSURE: 372800 98.8931 -249.487 138.28 -254.724 530.916 112.664 172.406 100.407 93.6317 GPRESSURE: 372800 179.664 -153.858 92.8143 -110.177 416.274 154.764 133.634 102.67 210.907 PRESSAVG: 372800 -45.6458 -50.6763 14.6012 -79.7706 30.0608 60.1871 44.4455 66.2497 92.638 GPRESSAVG: 372800 -39.3306 -52.6409 12.3395 -79.002 31.257 55.5633 43.3296 70.9371 84.8181 TIMING: 372800 CPU: 1185.74, 0.00312378/step Wall: 1185.74, 0.00312378/step, 0.110374 hours remaining, 238.195312 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: 372800 3977.8228 20509.5009 14638.7443 268.0152 -203917.8284 3519.5684 114.2738 0.0000 52153.4855 -108736.4176 299.7268 -160889.9030 -108372.7929 299.1632 241.1468 268.9482 764639.9774 25.6843 25.5815 PRESSURE: 372840 -296.322 153.008 4.27326 125.362 174.015 80.4019 28.5114 146.559 -235.142 GPRESSURE: 372840 -314.456 110.903 7.6883 60.447 297.854 146.313 97.7365 120.683 -267.797 PRESSAVG: 372840 -116.863 -63.0203 167.427 -75.9317 72.507 15.6218 199.399 33.7066 14.3448 GPRESSAVG: 372840 -124.372 -64.7383 173.84 -73.5957 77.5415 16.9622 191.703 41.3722 17.4373 TIMING: 372840 CPU: 1185.86, 0.00312258/step Wall: 1185.86, 0.00312258/step, 0.110297 hours remaining, 238.195312 MB of memory in use. ENERGY: 372840 4062.5505 20487.2675 14599.1022 249.3935 -203205.0430 3020.3883 118.5339 0.0000 52115.8752 -108551.9319 299.5107 -160667.8071 -108189.2868 299.1099 -119.1498 -94.7995 765069.1207 -10.0036 -9.7978 PRESSURE: 372880 -6.81523 -123.227 280.368 -195.479 99.2571 -96.3942 319.297 -0.184909 -458.306 GPRESSURE: 372880 65.8608 -27.8978 304.363 22.8152 91.5123 -119.455 81.6754 2.7803 -430.466 PRESSAVG: 372880 -88.4932 73.5083 21.3108 19.2098 40.3892 -7.55602 54.2763 78.388 0.996018 GPRESSAVG: 372880 -81.5327 74.1165 17.3275 19.9663 39.4119 -5.39129 61.1222 68.2243 -5.54199 TIMING: 372880 CPU: 1185.99, 0.00311712/step Wall: 1185.99, 0.00311712/step, 0.110069 hours remaining, 238.195312 MB of memory in use. ENERGY: 372880 4006.1021 20624.7043 14572.1509 255.7353 -202823.7456 2700.0910 122.1631 0.0000 52041.3079 -108501.4912 299.0821 -160542.7991 -108129.7742 298.4368 -121.9546 -91.0310 765595.3438 -15.7027 -15.8876 PRESSURE: 372920 -198.194 105.62 26.3917 16.9984 75.6113 36.7138 39.1322 74.5543 -106.021 GPRESSURE: 372920 -155.019 29.7722 70.2678 -125.292 89.0243 -11.1192 26.5512 21.6987 -88.1468 PRESSAVG: 372920 -103.906 -60.7933 21.5518 -145.747 75.8183 -62.0048 53.1448 7.26355 -22.5239 GPRESSAVG: 372920 -107.608 -65.5093 26.2824 -149.715 71.8714 -63.345 43.2441 5.76926 -14.706 TIMING: 372920 CPU: 1186.11, 0.00310852/step Wall: 1186.11, 0.00310852/step, 0.109731 hours remaining, 238.195312 MB of memory in use. ENERGY: 372920 4014.1539 20493.2190 14692.0943 253.9095 -203052.9134 2877.0131 114.0190 0.0000 52094.9830 -108513.5216 299.3906 -160608.5046 -108154.4671 299.1452 -76.2014 -51.3806 765028.6037 -16.8706 -16.8141 PRESSURE: 372960 -383.642 130.878 -0.345286 56.2786 -268.277 22.0521 -4.30654 -8.59475 -397.169 GPRESSURE: 372960 -344.632 164.24 132.169 116.018 -250.779 28.1116 -85.857 -20.335 -383.688 PRESSAVG: 372960 -58.6763 54.0053 0.772309 -30.5655 95.1075 -40.4719 10.316 -33.1473 -0.455059 GPRESSAVG: 372960 -56.4219 72.2938 1.49044 -42.6513 96.3737 -36.5615 7.80247 -33.8509 -3.60066 TIMING: 372960 CPU: 1186.24, 0.00313677/step Wall: 1186.24, 0.00313677/step, 0.110693 hours remaining, 238.195312 MB of memory in use. ENERGY: 372960 3924.2815 20579.9007 14629.8689 246.6490 -203006.8324 2764.6333 98.4660 0.0000 52287.6935 -108475.3395 300.4981 -160763.0330 -108096.4433 300.0875 -349.6960 -326.3662 765211.5537 11.9920 12.1170 WRITING VELOCITIES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 373000 -12.276 58.1155 212.845 94.2871 65.1034 223.071 129.961 147.586 -254.156 GPRESSURE: 373000 64.0992 51.6821 134.211 19.2688 19.7332 276.864 87.2663 -7.03164 -203.191 PRESSAVG: 373000 -11.909 -5.62891 -16.656 -20.9016 17.4479 112.883 -66.1246 57.6966 52.9859 GPRESSAVG: 373000 -5.30139 -11.0568 -27.1308 -6.61856 12.1088 111.565 -54.9473 54.9167 53.6286 TIMING: 373000 CPU: 1186.4, 0.00398904/step Wall: 1186.4, 0.00398904/step, 0.140724 hours remaining, 238.195312 MB of memory in use. ENERGY: 373000 3914.6758 20408.4847 14621.5149 257.0795 -203098.1256 3020.9785 110.1286 0.0000 52360.9950 -108404.2686 300.9194 -160765.2636 -108028.7349 299.9375 -67.1095 -39.7863 764645.1329 19.5083 20.1453 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 PRESSURE: 373040 168.897 -213.818 59.1198 -181.176 27.8394 -49.2403 37.0533 -166.561 -96.7836 GPRESSURE: 373040 242.322 -115.075 -0.918487 -117.93 107.502 7.38706 127.638 -161.699 -165.856 PRESSAVG: 373040 -53.5885 -37.4991 145.85 4.82978 18.5429 125.074 88.1732 5.21031 -13.6701 GPRESSAVG: 373040 -59.6392 -35.1553 152.582 -7.30311 24.1287 115.263 91.309 19.3069 -14.1039 TIMING: 373040 CPU: 1186.6, 0.00502838/step Wall: 1186.6, 0.00502838/step, 0.177334 hours remaining, 238.195312 MB of memory in use. ENERGY: 373040 3938.2320 20598.7630 14699.0848 247.8552 -203028.3726 2958.7446 117.1859 0.0000 52035.5265 -108432.9805 299.0489 -160468.5070 -108076.8047 299.2970 33.3177 61.3226 765023.2201 -16.2386 -16.5381 PRESSURE: 373080 284.268 69.2767 117.744 94.3587 403.354 -35.7149 204.11 -55.7781 -239.381 GPRESSURE: 373080 372.37 2.16147 59.4057 160.36 413.955 -38.5542 155.467 97.143 -235.847 PRESSAVG: 373080 -75.6471 -94.2334 -55.4501 -60.7032 40.9164 32.3231 -32.7632 -35.8743 34.0502 GPRESSAVG: 373080 -72.0395 -94.3888 -61.5734 -60.7444 40.5821 41.6553 -32.7931 -42.5102 31.8946 TIMING: 373080 CPU: 1186.72, 0.00310204/step Wall: 1186.72, 0.00310204/step, 0.109364 hours remaining, 238.195312 MB of memory in use. ENERGY: 373080 4028.6695 20393.5598 14642.4040 239.4188 -203560.8660 3391.3333 110.0726 0.0000 52291.1327 -108464.2753 300.5179 -160755.4080 -108098.5586 299.7877 149.4139 183.4925 764347.3896 -0.2268 0.1457 PRESSURE: 373120 -44.9071 56.2592 -103.499 68.087 6.75497 -55.561 32.6092 -101.85 58.6753 GPRESSURE: 373120 -79.9509 84.2529 -61.006 139.675 49.1102 -82.6276 63.6602 -95.4009 110.067 PRESSAVG: 373120 -22.8606 81.5106 -20.9875 96.3787 7.141 -109.311 103.437 -137.102 21.9802 GPRESSAVG: 373120 -30.3697 73.9784 -20.9681 105.82 11.3887 -109.209 103.701 -132.321 23.8874 TIMING: 373120 CPU: 1186.85, 0.00309085/step Wall: 1186.85, 0.00309085/step, 0.108935 hours remaining, 238.195312 MB of memory in use. ENERGY: 373120 3999.6356 20611.5859 14607.7485 257.9694 -203527.9422 3293.4839 111.5737 0.0000 52204.3337 -108441.6114 300.0190 -160645.9451 -108082.7232 300.4047 6.8411 26.4087 764186.5244 2.0869 1.6355 PRESSURE: 373160 -211.897 -68.9422 -49.49 -65.0229 -95.7979 -142.35 2.20711 -130.359 -182.875 GPRESSURE: 373160 -93.8445 -124.557 -103.227 -36.7957 -193.614 -90.3101 98.8079 -206.672 -117.788 PRESSAVG: 373160 -22.5876 14.1659 -175.858 25.1742 103.915 -70.0388 -78.4684 -96.4739 16.1539 GPRESSAVG: 373160 -18.7216 19.6974 -169.598 27.7869 99.0491 -72.621 -69.8998 -99.052 17.3913 TIMING: 373160 CPU: 1186.97, 0.00311511/step Wall: 1186.97, 0.0031151/step, 0.109756 hours remaining, 238.195312 MB of memory in use. ENERGY: 373160 4041.2666 20506.4673 14619.1760 264.2221 -203074.9090 3022.0256 109.7507 0.0000 51995.0242 -108516.9766 298.8161 -160512.0008 -108143.7271 299.5929 -163.5232 -135.0821 763960.4550 32.4937 32.5729 PRESSURE: 373200 104.327 160.921 -271.135 127.886 -209.208 -40.4228 -287.064 -31.4207 98.5648 GPRESSURE: 373200 53.0104 96.4763 -237.319 170.52 -96.0594 -51.2143 -110.473 -42.3074 111.863 PRESSAVG: 373200 4.97731 28.411 -25.4325 12.3014 -5.35973 -65.1817 -7.09893 -37.5128 -29.1196 GPRESSAVG: 373200 2.65444 16.3357 -29.408 11.8739 -3.88848 -61.837 -20.212 -45.8262 -27.8328 TIMING: 373200 CPU: 1187.1, 0.00311103/step Wall: 1187.1, 0.00311103/step, 0.109577 hours remaining, 238.195312 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: 373200 3979.5644 20658.0793 14656.7807 255.1069 -202939.9200 2861.5786 113.6617 0.0000 51899.9466 -108515.2017 298.2697 -160415.1483 -108157.8948 299.5668 -2.1054 22.9379 764099.5999 -9.8340 -9.6889 PRESSURE: 373240 -142.594 62.7155 300.768 11.132 -383.571 117.591 233.827 68.4293 86.9808 GPRESSURE: 373240 -102.417 4.8654 218.814 -11.229 -287.853 93.4973 161.974 196.199 58.4742 PRESSAVG: 373240 12.319 -23.9065 -0.893408 -72.6443 64.8275 17.6795 -50.4329 4.74722 -1.30261 GPRESSAVG: 373240 12.3773 -11.1768 4.22557 -68.862 66.8808 17.2515 -45.7413 5.70479 -3.72546 TIMING: 373240 CPU: 1187.22, 0.0031191/step Wall: 1187.22, 0.0031191/step, 0.109827 hours remaining, 238.195312 MB of memory in use. ENERGY: 373240 4045.0877 20486.6060 14620.4095 225.7005 -203232.8068 2960.8521 117.9237 0.0000 52309.4648 -108466.7625 300.6232 -160776.2273 -108110.2293 299.8300 -146.3947 -110.5986 764253.8747 25.2813 25.1775 PRESSURE: 373280 -38.4844 -165.929 -142.552 -195.051 -106.672 -79.1304 -181.189 -165.04 -107.258 GPRESSURE: 373280 25.2615 -95.8037 -90.2819 -54.4844 -72.4025 -111.38 -76.8728 -57.6777 -137.509 PRESSAVG: 373280 9.55906 11.2623 19.2092 -25.6742 31.1326 68.0555 -48.4682 4.89527 7.18463 GPRESSAVG: 373280 16.966 1.53197 22.6562 -20.4073 24.443 62.6665 -61.0909 19.5195 6.64673 TIMING: 373280 CPU: 1187.35, 0.00310052/step Wall: 1187.35, 0.00310052/step, 0.109138 hours remaining, 238.398438 MB of memory in use. ENERGY: 373280 3924.1476 20612.9881 14631.5154 257.4282 -203094.6950 2913.8099 113.5945 0.0000 52168.8909 -108472.3205 299.8153 -160641.2114 -108104.8015 299.8348 -84.1380 -61.5499 764511.6154 15.9588 16.0186 PRESSURE: 373320 -149.974 -10.8592 149.09 -4.74081 274.564 -134.697 135.955 -197.281 180.281 GPRESSURE: 373320 -162.938 -27.5765 87.5152 -93.511 289.024 -11.9535 171.713 -289.67 249.04 PRESSAVG: 373320 -66.1236 -75.9364 39.2211 -86.8004 29.1717 51.4541 19.8907 -36.2078 16.0988 GPRESSAVG: 373320 -72.6744 -75.1375 24.051 -101.361 31.8266 59.6662 25.8753 -44.8272 19.0286 TIMING: 373320 CPU: 1187.47, 0.00310611/step Wall: 1187.47, 0.00310611/step, 0.109301 hours remaining, 238.398438 MB of memory in use. ENERGY: 373320 3947.9171 20572.3558 14642.8070 239.7396 -203025.5894 2891.6713 111.1580 0.0000 52153.9449 -108465.9958 299.7294 -160619.9407 -108090.8954 299.4285 101.6235 125.0421 764478.9359 -6.9510 -7.2731 PRESSURE: 373360 398.444 28.787 13.1325 87.4569 -38.1784 56.0486 -0.853385 4.502 185.165 GPRESSURE: 373360 473.764 -102.291 52.0342 77.2008 18.9672 40.4938 -19.1263 -37.5435 152.206 PRESSAVG: 373360 -20.5467 -77.7037 60.7215 -44.3445 -9.30582 -14.7458 41.1737 -69.6216 -39.2502 GPRESSAVG: 373360 -16.8259 -74.3802 68.0357 -33.0526 -5.07793 -21.1754 47.2778 -70.8015 -45.8258 TIMING: 373360 CPU: 1187.59, 0.00309841/step Wall: 1187.59, 0.00309841/step, 0.108995 hours remaining, 238.398438 MB of memory in use. ENERGY: 373360 3972.5359 20587.5310 14663.8171 249.5019 -203094.2341 2994.1372 113.9031 0.0000 51940.9534 -108571.8546 298.5054 -160512.8080 -108205.2491 298.5382 181.8100 214.9792 764794.0505 -23.0342 -22.5765 PRESSURE: 373400 -69.5323 -247.607 -140.679 -221.917 108.608 -80.291 -135.158 -84.3033 72.0269 GPRESSURE: 373400 -113.723 -197.008 -151.742 -150.023 154.351 -109.258 -58.7402 -83.8125 128.262 PRESSAVG: 373400 29.9972 -88.9418 22.3665 -47.1251 65.3429 -23.7091 17.7806 -44.2254 -12.2583 GPRESSAVG: 373400 24.7874 -90.2196 20.5811 -53.4983 60.9947 -24.9968 15.7747 -42.5103 -4.08688 TIMING: 373400 CPU: 1187.72, 0.00310344/step Wall: 1187.72, 0.00310344/step, 0.109138 hours remaining, 238.398438 MB of memory in use. ENERGY: 373400 3994.9620 20701.0943 14658.4736 260.8222 -203197.9299 3046.5902 113.9143 0.0000 51857.8776 -108564.1958 298.0279 -160422.0734 -108201.4658 298.5547 37.0341 56.2971 763465.4575 27.6939 27.2317 PRESSURE: 373440 -275.634 -76.123 -83.0518 -84.9586 167.011 -151.292 -58.0073 -188.48 40.1489 GPRESSURE: 373440 -182.059 31.5151 -43.5986 -115.583 148.425 -25.782 -32.4644 -250.85 42.2776 PRESSAVG: 373440 -73.9863 -6.08871 -37.9173 0.708698 143.739 -5.01312 -32.1917 -21.6937 -26.0118 GPRESSAVG: 373440 -71.7104 -2.35642 -33.7806 -1.09284 143.957 -3.28119 -37.5202 -26.3983 -26.9479 TIMING: 373440 CPU: 1187.84, 0.00312682/step Wall: 1187.84, 0.00312682/step, 0.109925 hours remaining, 238.398438 MB of memory in use. ENERGY: 373440 3913.3090 20546.2804 14612.5294 241.8589 -203142.5393 2958.3008 122.9124 0.0000 52105.9639 -108641.3847 299.4537 -160747.3485 -108283.8595 299.4467 -22.8246 2.8812 763571.1716 14.5802 15.0997 PRESSURE: 373480 -44.4342 40.706 50.8383 29.6034 62.7869 -85.2738 118.588 -256.69 -80.2343 GPRESSURE: 373480 -92.6652 119.609 30.1843 29.9972 96.8812 -80.6237 142.109 -301.961 2.74363 PRESSAVG: 373480 -134.862 61.5975 -47.9545 50.2136 48.9808 -7.21427 -2.64802 -115.788 30.979 GPRESSAVG: 373480 -134.319 58.9715 -51.529 53.7074 49.9474 -17.1981 4.48097 -105.676 28.7228 TIMING: 373480 CPU: 1187.97, 0.00310325/step Wall: 1187.97, 0.00310324/step, 0.109062 hours remaining, 238.398438 MB of memory in use. ENERGY: 373480 4021.0162 20524.5611 14675.9784 254.6370 -203049.5703 2807.8105 125.3271 0.0000 52012.6759 -108627.5640 298.9176 -160640.2399 -108273.9285 299.2690 -20.6272 2.3199 764319.5212 -18.3008 -18.5498 PRESSURE: 373520 -409.967 170.927 152.272 113.497 -331.678 104.136 242.828 -33.9326 139.336 GPRESSURE: 373520 -311.597 130.944 150.236 140.172 -240.583 115.293 163.544 37.5762 40.8355 PRESSAVG: 373520 -151.635 86.9585 5.80719 61.5532 3.67587 153.169 91.6734 -8.64165 -49.1006 GPRESSAVG: 373520 -149.994 88.6727 9.59919 53.9502 10.0571 165.389 86.9448 -15.7732 -56.3284 TIMING: 373520 CPU: 1188.09, 0.00310264/step Wall: 1188.09, 0.00310264/step, 0.109006 hours remaining, 238.398438 MB of memory in use. ENERGY: 373520 4023.3824 20331.9182 14591.8633 258.1228 -202957.4302 2693.8777 117.4892 0.0000 52272.9635 -108667.8131 300.4134 -160940.7766 -108296.6462 299.0138 -200.7698 -170.4482 764887.2752 -65.6865 -65.4216 PRESSURE: 373560 -545.938 63.6454 -300.312 -27.8241 -326.007 -49.92 -257.857 -85.606 -569.601 GPRESSURE: 373560 -582.308 117.515 -232.445 -61.1301 -288.273 12.2015 -74.7721 -128.192 -501.286 PRESSAVG: 373560 -42.5655 42.9495 -68.3702 -38.8617 8.19827 36.4597 -5.93274 -58.161 -70.4687 GPRESSAVG: 373560 -42.9262 50.3817 -61.8985 -39.4964 -2.35053 32.8267 -13.3542 -52.3384 -60.7075 TIMING: 373560 CPU: 1188.21, 0.00310766/step Wall: 1188.21, 0.00310767/step, 0.109148 hours remaining, 238.398438 MB of memory in use. ENERGY: 373560 3942.2776 20357.3734 14647.6338 249.1310 -202511.1294 2474.2320 110.5880 0.0000 52064.5455 -108665.3483 299.2157 -160729.8938 -108292.5403 298.7116 -480.5154 -457.2889 765989.2781 -34.9453 -35.3281 PRESSURE: 373600 -119.06 152.882 234.995 51.94 -137.847 94.7219 260.713 145.056 -61.6104 GPRESSURE: 373600 -78.3881 151.539 215.533 114.1 -114.685 86.6248 57.3682 97.7296 -44.3587 PRESSAVG: 373600 -101.872 21.3018 31.2234 -80.9402 0.385362 -100.666 69.9058 -84.4024 2.36182 GPRESSAVG: 373600 -100.14 22.1347 31.2681 -77.2111 5.84702 -109.109 64.0873 -87.357 -2.82135 TIMING: 373600 CPU: 1188.34, 0.00312734/step Wall: 1188.34, 0.00312734/step, 0.109804 hours remaining, 238.398438 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: 373600 3861.9500 20513.7900 14602.8770 271.7439 -202962.3386 2866.0523 114.8812 0.0000 52115.7497 -108615.2946 299.5099 -160731.0443 -108244.7809 299.1253 -106.1723 -79.1440 765377.5036 -33.0417 -32.3716 PRESSURE: 373640 335.219 128.316 -310.605 44.6835 120.081 -116.291 -289.587 -17.5347 331.897 GPRESSURE: 373640 321.607 160.923 -242.508 -28.2209 205.678 -91.7793 -303.29 -36.0443 314.765 PRESSAVG: 373640 -29.6891 -16.389 -98.3215 -106.687 -5.50733 -46.7249 -80.3265 25.9381 23.5324 GPRESSAVG: 373640 -32.4946 -27.8873 -98.4989 -101.073 -7.10166 -43.4441 -67.2943 26.7057 26.8074 TIMING: 373640 CPU: 1188.46, 0.00309665/step Wall: 1188.46, 0.00309665/step, 0.108692 hours remaining, 238.398438 MB of memory in use. ENERGY: 373640 3932.5364 20572.8196 14671.9508 245.5901 -203566.1593 3250.9655 113.2961 0.0000 52072.3804 -108706.6204 299.2607 -160779.0008 -108343.7175 299.3203 262.3987 280.6832 764910.3140 -3.8880 -4.2629 PRESSURE: 373680 10.3393 112.536 -175.92 77.8516 -36.6334 -43.5023 -117.794 49.5216 69.2652 GPRESSURE: 373680 74.3203 158.879 -259.44 87.856 41.4857 -98.6911 -158.248 104.964 33.6748 PRESSAVG: 373680 74.6531 126.845 -106.829 70.9685 0.349318 -98.2457 -62.062 -7.83493 -11.3155 GPRESSAVG: 373680 80.5491 133.832 -106.814 65.7248 -3.29935 -102.338 -65.4811 -6.7997 -13.7041 TIMING: 373680 CPU: 1188.59, 0.00308774/step Wall: 1188.59, 0.00308774/step, 0.108345 hours remaining, 238.398438 MB of memory in use. ENERGY: 373680 4008.6087 20433.1783 14664.8781 244.3798 -203329.3714 3151.5554 107.8439 0.0000 51985.9759 -108732.9513 298.7641 -160718.9272 -108371.1000 299.0279 14.3237 49.8270 764645.5977 21.2290 21.1819 PRESSURE: 373720 129.156 -12.2494 -9.65431 -7.08777 59.4278 45.8955 90.0807 109.605 401.698 GPRESSURE: 373720 119.712 -83.8905 84.2505 -54.6804 79.694 -0.371617 80.0443 126.434 464.682 PRESSAVG: 373720 -57.0225 -103.064 -110.188 -118.901 126.468 -89.0304 -25.7004 -5.05326 -1.06474 GPRESSAVG: 373720 -64.1743 -113.401 -117.424 -118.613 130.437 -78.1612 -29.6548 0.743059 2.14041 TIMING: 373720 CPU: 1188.71, 0.00308866/step Wall: 1188.71, 0.00308866/step, 0.108343 hours remaining, 238.398438 MB of memory in use. ENERGY: 373720 3954.4756 20431.5870 14596.3483 229.9930 -203085.9603 3061.1108 96.6230 0.0000 51932.7853 -108783.0374 298.4584 -160715.8227 -108425.6309 299.4356 196.7608 221.3626 766800.5857 22.7937 22.8009 PRESSURE: 373760 59.6465 -50.9266 143.667 -0.889312 42.1095 -4.78311 190.117 46.3193 -296.664 GPRESSURE: 373760 139.075 -1.45869 144.99 56.3583 36.9725 70.0659 74.7347 25.0484 -275.025 PRESSAVG: 373760 16.1751 -19.3662 -56.9766 17.1131 17.6887 6.90227 15.103 58.8014 -9.57493 GPRESSAVG: 373760 20.6388 -19.4404 -47.147 22.8668 11.9351 1.98378 27.1085 57.022 -10.5631 TIMING: 373760 CPU: 1188.83, 0.00309171/step Wall: 1188.83, 0.00309171/step, 0.108416 hours remaining, 238.398438 MB of memory in use. ENERGY: 373760 3898.5221 20435.3927 14629.1556 237.4136 -202979.9449 2883.2804 109.2957 0.0000 51934.5653 -108852.3196 298.4687 -160786.8849 -108497.9359 298.5335 -64.9693 -32.9924 766987.0302 8.0963 7.3369 PRESSURE: 373800 243.185 -39.4601 -171.111 -63.7327 -7.63251 -43.0429 -129.751 -24.729 -139.759 GPRESSURE: 373800 224.034 8.98559 -152.613 -108.433 73.4754 -82.2448 -115.748 -86.7032 -132.589 PRESSAVG: 373800 51.7364 -71.1432 57.1459 -54.7799 -11.6414 -76.1975 99.8988 -46.6167 31.1102 GPRESSAVG: 373800 47.4128 -57.7943 48.9892 -57.1654 -8.23513 -69.789 92.3893 -50.6023 34.5984 TIMING: 373800 CPU: 1188.96, 0.00308854/step Wall: 1188.96, 0.00308853/step, 0.10827 hours remaining, 238.398438 MB of memory in use. ENERGY: 373800 3878.5391 20503.2847 14709.0934 239.6259 -203442.3112 3366.3557 115.7768 0.0000 51861.7581 -108767.8775 298.0502 -160629.6357 -108404.3838 298.4552 31.9312 54.9734 764872.8224 23.7351 24.5920 PRESSURE: 373840 96.0342 -95.7997 -267.795 -118.579 236.386 46.1773 -263.421 -30.6697 -219.761 GPRESSURE: 373840 114.372 -46.2812 -219.937 -112.433 261.999 26.9187 -174.356 -55.7999 -184.952 PRESSAVG: 373840 -58.1921 -62.5039 -69.2204 -93.5968 105.561 54.5916 -45.8352 22.8437 -38.3022 GPRESSAVG: 373840 -57.9904 -84.5299 -59.7964 -91.9491 105.404 40.8979 -42.0976 17.4914 -40.241 TIMING: 373840 CPU: 1189.08, 0.00309451/step Wall: 1189.08, 0.00309452/step, 0.108446 hours remaining, 238.398438 MB of memory in use. ENERGY: 373840 3969.4808 20603.9005 14598.7652 246.8326 -203351.0210 3196.4592 113.8403 0.0000 51877.2052 -108744.5372 298.1390 -160621.7423 -108390.9239 298.7237 37.5530 63.8066 765413.2085 3.0224 2.3909 PRESSURE: 373880 107.619 77.792 179.514 39.5764 471.649 -20.0983 194.444 -67.0815 274.346 GPRESSURE: 373880 128.741 51.6677 149.555 25.0982 500.546 40.0798 193.758 -192.176 320.015 PRESSAVG: 373880 -76.8458 23.8683 17.8058 -5.3959 20.0062 28.212 20.4486 -37.9045 -5.26038 GPRESSAVG: 373880 -73.0355 35.6432 -0.43526 2.82209 20.1067 36.7322 27.5271 -37.4854 -6.42901 TIMING: 373880 CPU: 1189.21, 0.0031009/step Wall: 1189.21, 0.00310091/step, 0.108635 hours remaining, 238.398438 MB of memory in use. ENERGY: 373880 3898.9580 20450.5981 14622.4105 258.5595 -203651.9996 3640.7336 116.6986 0.0000 51794.3053 -108869.7359 297.6626 -160664.0412 -108512.4163 298.7488 284.5380 316.4338 764176.0362 -20.7000 -19.7860 PRESSURE: 373920 -129.582 -142 -162.12 -166.471 208.475 249.251 -124.875 191.599 275.48 GPRESSURE: 373920 -123.219 -127.666 -230.442 -136.585 284.523 276.376 -133.312 113.914 259.332 PRESSAVG: 373920 -89.6607 14.4639 6.54364 -20.924 35.4335 7.59233 37.2551 -51.5178 24.9896 GPRESSAVG: 373920 -85.7179 17.8956 20.3808 -38.8694 34.8399 13.0126 32.2541 -54.488 19.9206 TIMING: 373920 CPU: 1189.33, 0.0031437/step Wall: 1189.33, 0.00314369/step, 0.110099 hours remaining, 238.398438 MB of memory in use. ENERGY: 373920 3936.7561 20494.3443 14655.9556 239.3200 -203195.9139 2898.4621 106.0460 0.0000 52079.5638 -108785.4659 299.3020 -160865.0297 -108418.7244 298.7553 118.1242 140.2120 764688.6605 -9.7458 -10.3191 PRESSURE: 373960 199.953 -168.151 -42.6096 -159.492 205.16 -48.6914 -0.269729 -27.5375 231.714 GPRESSURE: 373960 291.49 -161.756 -35.4209 -58.8531 169.583 -72.4305 35.9412 -5.27242 270.228 PRESSAVG: 373960 -24.1011 2.35395 -63.2859 -8.35579 52.4019 43.876 -26.6729 29.9576 -26.7457 GPRESSAVG: 373960 -33.3562 4.61443 -75.2215 7.60473 54.7157 42.3993 -20.4366 30.4216 -17.8656 TIMING: 373960 CPU: 1189.46, 0.00311472/step Wall: 1189.46, 0.00311472/step, 0.10905 hours remaining, 238.398438 MB of memory in use. ENERGY: 373960 3964.0080 20276.8657 14676.7235 269.2695 -203052.8531 3063.5421 105.6942 0.0000 51877.3319 -108819.4182 298.1397 -160696.7501 -108443.4956 298.5575 212.2755 243.7672 765649.8811 0.5183 1.1646 PRESSURE: 374000 -66.3959 101.722 -150.446 137.268 206.906 -124.849 -89.7851 -25.8423 -17.2873 GPRESSURE: 374000 -81.3236 -40.7268 -138.629 131.032 273.817 92.8451 -55.3812 -126.724 5.45112 PRESSAVG: 374000 -19.3583 -15.8129 1.66808 1.20723 36.267 -115.196 50.1902 -38.8185 9.32799 GPRESSAVG: 374000 -14.4518 -17.4771 12.7313 -19.0885 37.283 -115.063 37.8323 -36.287 3.88646 TIMING: 374000 CPU: 1189.58, 0.00318482/step Wall: 1189.58, 0.00318482/step, 0.111469 hours remaining, 238.398438 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: 374000 4033.3548 20284.2890 14654.2500 253.6670 -202822.4853 2817.9071 108.2977 0.0000 51821.6614 -108849.0582 297.8198 -160670.7197 -108487.4333 298.3693 41.0743 65.9813 765527.9017 8.7456 8.9059 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 -596.847 -165.316 -46.7336 -63.963 -68.0372 -94.5558 18.5567 -6.46411 -400.577 GPRESSURE: 374040 -486.152 -81.2858 -48.8456 50.5258 -37.4054 -171.388 -14.9513 -33.961 -449.192 PRESSAVG: 374040 -119.861 25.3262 -109.012 104.876 108.609 -57.892 -40.813 32.5417 -14.5386 GPRESSAVG: 374040 -119.951 33.16 -115.476 118.022 108.76 -66.4375 -29.1714 36.2614 -14.9883 TIMING: 374040 CPU: 1189.94, 0.00901853/step Wall: 1189.94, 0.00901854/step, 0.315549 hours remaining, 238.539062 MB of memory in use. ENERGY: 374040 3923.3720 20434.7254 14614.4713 251.5906 -203006.4795 2785.3288 118.1010 0.0000 51932.4362 -108946.4541 298.4564 -160878.8903 -108576.5780 297.7051 -355.1540 -324.2498 766105.7239 -8.5969 -8.7265 PRESSURE: 374080 -140.774 127.785 -320.686 214.459 -279.254 66.3302 -278.343 103.863 -98.4261 GPRESSURE: 374080 -158.864 100.896 -338.215 104.044 -197.824 -43.0162 -174.263 80.4279 -99.2193 PRESSAVG: 374080 -99.3581 3.96933 -117.025 101.956 -91.5054 -69.1364 -60.3958 -6.13711 -64.6106 GPRESSAVG: 374080 -96.0145 -1.81676 -113.736 94.5607 -98.1327 -64.3174 -67.8758 -7.48022 -63.6524 TIMING: 374080 CPU: 1190.07, 0.00310025/step Wall: 1190.07, 0.00310025/step, 0.10844 hours remaining, 238.539062 MB of memory in use. ENERGY: 374080 3948.4049 20472.7467 14647.1202 237.9349 -203011.4786 2966.0794 121.5063 0.0000 51749.8525 -108867.8338 297.4071 -160617.6862 -108516.2959 297.4833 -172.8181 -151.9690 766373.6277 -85.1580 -85.9332 PRESSURE: 374120 -14.3972 -36.8806 -153.216 -8.23375 -43.278 -174.738 -126.326 -108.88 -91.3087 GPRESSURE: 374120 2.52317 49.4269 -120.453 -19.1229 -6.85807 -140.282 -282.484 -75.7904 -58.7271 PRESSAVG: 374120 -87.5504 -90.2464 -188.486 -28.6831 166.115 -11.3149 -152.821 27.0705 39.936 GPRESSAVG: 374120 -94.1277 -96.4399 -183.925 -23.0482 174.07 -13.6761 -160.369 27.9203 41.7395 TIMING: 374120 CPU: 1190.19, 0.00313751/step Wall: 1190.19, 0.00313751/step, 0.109708 hours remaining, 238.539062 MB of memory in use. ENERGY: 374120 4031.1670 20444.9684 14620.2168 241.6680 -203433.7932 3297.0272 118.3943 0.0000 51876.2077 -108804.1439 298.1333 -160680.3515 -108453.0044 298.5185 -49.6613 -21.0207 766603.3713 39.5003 40.5606 PRESSURE: 374160 -74.4616 213.989 -109.897 196.931 -10.0056 -57.9609 -164.767 49.4436 40.3318 GPRESSURE: 374160 1.09038 131.14 -75.6609 102.805 25.617 59.5431 -127.03 0.359889 1.67743 PRESSAVG: 374160 -76.4613 43.8026 -43.8032 42.1814 -47.3035 -118.891 -56.6227 -28.1757 -24.0062 GPRESSAVG: 374160 -66.9029 49.1962 -44.5483 39.0949 -52.6116 -113.186 -57.6995 -24.6907 -26.8889 TIMING: 374160 CPU: 1190.32, 0.00312201/step Wall: 1190.32, 0.00312201/step, 0.109132 hours remaining, 238.539062 MB of memory in use. ENERGY: 374160 3956.9235 20714.8628 14607.6031 247.5806 -203320.1238 3115.0054 126.2631 0.0000 51895.1886 -108656.6967 298.2424 -160551.8853 -108302.6116 298.7200 -14.7118 9.4616 766877.0084 -49.2570 -48.8011 PRESSURE: 374200 -131.132 47.3201 -79.5844 2.21076 -9.90328 -27.5799 -148.218 68.4149 78.3914 GPRESSURE: 374200 -73.7826 -10.6915 -93.0997 103.868 18.3324 -39.0122 -212.357 -47.4973 69.7909 PRESSAVG: 374200 -57.7111 -22.9346 -65.0673 -56.7649 50.8811 -166.701 -132.482 -57.7843 14.3214 GPRESSAVG: 374200 -67.5997 -18.8649 -66.3542 -53.7525 54.7576 -167.47 -126.388 -63.0682 18.1805 TIMING: 374200 CPU: 1190.44, 0.00313378/step Wall: 1190.44, 0.00313378/step, 0.109508 hours remaining, 238.539062 MB of memory in use. ENERGY: 374200 4054.1401 20518.6601 14653.9720 223.7693 -203101.4250 2895.1885 114.6310 0.0000 52002.3109 -108638.7531 298.8580 -160641.0640 -108279.0061 298.6972 -20.8812 4.7802 766169.4527 2.4971 1.7795 PRESSURE: 374240 148.378 5.61339 113.579 -83.2483 87.0191 191.685 71.2856 205.572 141.422 GPRESSURE: 374240 238.049 -140.453 209.432 -86.0965 84.2383 204.118 104.92 258.032 153.002 PRESSAVG: 374240 -30.3826 27.511 48.7248 -35.578 -28.7987 -115.533 -15.3393 -61.7956 -16.8881 GPRESSAVG: 374240 -23.8968 16.4723 45.0962 -33.0778 -35.9291 -117.603 -8.44018 -61.011 -16.0171 TIMING: 374240 CPU: 1190.57, 0.00310777/step Wall: 1190.57, 0.00310776/step, 0.108564 hours remaining, 238.539062 MB of memory in use. ENERGY: 374240 3961.0085 20603.4511 14682.8207 256.5446 -203533.4069 3235.3047 111.9603 0.0000 52136.1223 -108546.1946 299.6270 -160682.3169 -108186.9769 299.1092 125.6064 158.4300 764385.1749 -25.3565 -25.2810 PRESSURE: 374280 -210.468 -65.6492 186.948 -154.29 -56.684 132.843 222.451 50.4037 -251.361 GPRESSURE: 374280 -172.169 68.514 212.148 -47.5869 -95.4084 182.866 148.587 11.1542 -182.503 PRESSAVG: 374280 86.5335 51.2871 85.8901 -47.892 30.7217 131.298 88.4322 95.8419 35.6532 GPRESSAVG: 374280 82.1287 53.4129 82.0852 -47.4685 38.0798 129.656 76.4349 82.09 33.1132 TIMING: 374280 CPU: 1190.69, 0.00310156/step Wall: 1190.69, 0.00310157/step, 0.108314 hours remaining, 238.539062 MB of memory in use. ENERGY: 374280 3995.4336 20576.4120 14683.6936 240.1408 -202962.9212 2867.6983 115.2285 0.0000 51971.0183 -108513.2960 298.6782 -160484.3143 -108155.1331 299.5199 -172.8379 -150.0269 766596.0031 50.9695 51.1073 PRESSURE: 374320 127.642 118.822 62.5401 107.909 49.4569 134.97 102.301 -3.75861 16.3806 GPRESSURE: 374320 157.112 150.474 24.751 99.3702 122.353 141.806 -43.5031 -48.9388 0.0993202 PRESSAVG: 374320 -156.111 27.6448 39.1063 -20.6023 81.0665 52.9693 80.5534 -59.7082 -54.7078 GPRESSAVG: 374320 -152.999 31.3681 43.8676 -17.5901 77.6893 47.2385 87.7079 -42.984 -54.0477 TIMING: 374320 CPU: 1190.82, 0.00313753/step Wall: 1190.82, 0.00313753/step, 0.109535 hours remaining, 238.539062 MB of memory in use. ENERGY: 374320 3954.7270 20586.7042 14726.3820 276.8978 -203122.2773 3077.9901 114.5446 0.0000 51963.9430 -108421.0885 298.6375 -160385.0315 -108058.7144 299.6197 64.4931 93.1881 765259.9932 -43.2507 -43.1192 PRESSURE: 374360 -174.569 -10.7579 -126.453 2.0484 -213.925 172.555 -94.45 77.7637 7.88895 GPRESSURE: 374360 -157.197 -74.3049 -188.805 -53.389 -173.037 114.876 71.7481 92.07 23.6347 PRESSAVG: 374360 160.376 1.93679 13.2722 9.40826 7.87974 61.7486 54.4218 -69.6953 115.225 GPRESSAVG: 374360 163.715 0.371538 8.79673 -4.67314 10.7091 67.7844 54.414 -75.829 111.371 TIMING: 374360 CPU: 1190.94, 0.0031164/step Wall: 1190.94, 0.0031164/step, 0.108762 hours remaining, 238.539062 MB of memory in use. ENERGY: 374360 4012.6208 20596.7426 14651.3908 251.6612 -202893.1761 2722.0153 102.8607 0.0000 52085.7425 -108470.1421 299.3375 -160555.8847 -108107.9431 299.5863 -126.8682 -102.1996 764801.0593 94.4937 95.2651 PRESSURE: 374400 -64.2108 -111.273 238.029 -155.383 17.7243 232.849 228.639 163.488 -149.289 GPRESSURE: 374400 -51.3971 -107.454 194.477 -49.1821 62.3208 237.084 215.934 160.811 -130.019 PRESSAVG: 374400 86.6973 53.1789 -14.4457 44.0752 -41.0574 58.2167 -5.94931 -30.6336 -26.6276 GPRESSAVG: 374400 80.5671 60.0719 -13.3102 50.3869 -43.5006 49.0299 -1.79 -25.6732 -20.4122 TIMING: 374400 CPU: 1191.07, 0.00311686/step Wall: 1191.07, 0.00311686/step, 0.108744 hours remaining, 238.539062 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: 374400 3979.5432 20454.6482 14690.9743 255.5415 -202947.4997 3077.8654 107.1277 0.0000 51920.5615 -108461.2379 298.3882 -160381.7994 -108096.9160 299.1128 -65.2585 -39.6985 764526.9333 6.3374 5.5514 PRESSURE: 374440 346.211 165.603 -31.4708 111.184 49.6149 17.3379 -16.1044 -20.5724 -350.441 GPRESSURE: 374440 341.739 120.995 124.362 55.0185 88.14 22.7182 -31.3028 51.5819 -305.522 PRESSAVG: 374440 -10.8232 110.021 -42.6242 57.8211 -15.2413 -8.34848 -36.7476 -68.2404 13.5723 GPRESSAVG: 374440 -5.84809 98.2156 -42.3822 70.3837 -16.6265 -0.646056 -37.4713 -66.9002 11.067 TIMING: 374440 CPU: 1191.19, 0.00313033/step Wall: 1191.19, 0.00313033/step, 0.109179 hours remaining, 238.539062 MB of memory in use. ENERGY: 374440 3911.0256 20579.1947 14684.9197 255.3321 -202944.7415 2809.1409 118.7334 0.0000 52157.5062 -108428.8888 299.7499 -160586.3950 -108057.7378 299.9417 15.1282 41.4522 765692.5562 -4.1641 -3.8025 PRESSURE: 374480 -200.539 -3.93441 -24.566 39.1336 -57.8089 288.53 -65.4922 265.306 -44.7938 GPRESSURE: 374480 -162.278 59.2019 -46.032 130.113 5.79185 220.127 -57.3303 100.114 -54.4388 PRESSAVG: 374480 154.919 -1.57022 25.8908 -13.2766 -50.9743 -60.7746 7.74686 -84.4485 -55.6152 GPRESSAVG: 374480 153.698 7.93583 24.1738 -22.5046 -48.5812 -60.1055 4.11559 -90.2864 -56.1531 TIMING: 374480 CPU: 1191.32, 0.00308092/step Wall: 1191.32, 0.00308092/step, 0.107421 hours remaining, 238.539062 MB of memory in use. ENERGY: 374480 4005.7126 20562.1489 14627.5771 250.6450 -203026.0290 2993.5032 125.7778 0.0000 52023.3539 -108437.3105 298.9789 -160460.6644 -108075.3889 299.7765 -101.0473 -70.3084 766586.4021 16.1100 16.3211 PRESSURE: 374520 -276.484 -175 -242.888 -85.213 -37.9822 -54.4259 -286.42 -54.115 20.5103 GPRESSURE: 374520 -309.354 -214.019 -171.724 -91.9816 -69.3029 15.4302 -225.099 -46.3785 161.015 PRESSAVG: 374520 -115.899 -44.6946 21.7595 28.3823 -35.983 -24.3563 -24.4075 -37.2594 -56.7034 GPRESSAVG: 374520 -118.231 -56.3843 17.927 29.4486 -36.0962 -26.416 -19.5221 -34.0202 -51.9231 TIMING: 374520 CPU: 1191.44, 0.00309854/step Wall: 1191.44, 0.00309853/step, 0.108001 hours remaining, 238.539062 MB of memory in use. ENERGY: 374520 3972.3832 20536.5894 14613.6429 234.0130 -202880.1176 3007.1642 117.5756 0.0000 52045.3442 -108353.4052 299.1053 -160398.7494 -107998.1719 298.9518 -97.9851 -72.5473 767463.5815 -69.5285 -68.7499 PRESSURE: 374560 147.041 1.62608 171.86 93.6837 99.3694 102.248 148.879 128.097 219.83 GPRESSURE: 374560 220.792 92.0104 127.076 239.887 174.005 66.0135 25.3684 90.2341 152.635 PRESSAVG: 374560 -11.947 -57.6342 92.5776 37.9366 -32.5745 -73.0829 57.4204 -36.7716 3.69604 GPRESSAVG: 374560 -8.59004 -35.5234 91.1036 32.7983 -27.2016 -70.5148 62.8544 -37.7071 -5.87012 TIMING: 374560 CPU: 1191.56, 0.00311177/step Wall: 1191.56, 0.00311177/step, 0.108428 hours remaining, 238.539062 MB of memory in use. ENERGY: 374560 4001.4692 20462.1701 14634.6487 258.3860 -203515.0589 3455.7258 113.8070 0.0000 52290.9382 -108297.9139 300.5167 -160588.8521 -107925.3314 299.8161 155.4134 182.4775 766210.9747 -13.6085 -13.8873 PRESSURE: 374600 -23.6164 -94.3929 -103.313 -24.3339 -365.499 -81.7474 -68.7203 -94.5082 128.29 GPRESSURE: 374600 6.01735 -103.909 -26.6307 27.9666 -315.615 -17.9623 44.5494 -146.916 121.624 PRESSAVG: 374600 -9.62358 -55.1338 29.0948 26.3608 -23.8862 -33.7041 31.4827 -34.1326 25.9844 GPRESSAVG: 374600 -7.42716 -72.5233 43.0622 29.2145 -26.3306 -33.5352 26.5843 -33.904 26.174 TIMING: 374600 CPU: 1191.69, 0.00316595/step Wall: 1191.69, 0.00316595/step, 0.110281 hours remaining, 238.539062 MB of memory in use. ENERGY: 374600 3992.3020 20651.1125 14594.9500 241.9942 -203367.8931 3123.2744 115.3573 0.0000 52321.5752 -108327.3275 300.6928 -160648.9027 -107955.1757 299.6989 -86.9417 -62.6577 766703.0924 -2.5085 -2.5279 PRESSURE: 374640 -344.637 170.83 -97.914 206.879 358.938 107.852 10.6892 47.6305 234.614 GPRESSURE: 374640 -219.663 120.269 -255.672 180.145 297.439 103.841 -7.78169 -33.2451 246.621 PRESSAVG: 374640 -32.3666 -65.6945 20.968 -16.3283 45.4602 -52.6759 91.1422 -79.8208 37.6256 GPRESSAVG: 374640 -34.8447 -62.6293 16.4965 -16.6332 42.742 -53.4585 80.6335 -74.6842 42.9629 TIMING: 374640 CPU: 1191.82, 0.00314664/step Wall: 1191.82, 0.00314664/step, 0.109573 hours remaining, 238.539062 MB of memory in use. ENERGY: 374640 3954.3357 20577.0455 14625.6071 258.7042 -203158.0840 3195.8171 109.9027 0.0000 52086.3588 -108350.3129 299.3410 -160436.6717 -107976.8002 300.0078 82.9716 108.1323 766116.5760 16.9064 16.9534 PRESSURE: 374680 -132.595 -109.458 -69.9531 -142.861 57.2114 -93.706 -15.7897 -122.614 226.649 GPRESSURE: 374680 -132.595 -168.934 63.5809 -66.6456 189.672 -139.478 12.7856 -96.9224 185.217 PRESSAVG: 374680 -9.91322 -13.7753 -129.613 -10.7717 27.9556 47.5072 -42.1807 -8.43305 -99.5082 GPRESSAVG: 374680 -7.84794 -19.9299 -125.784 -0.219526 29.6698 40.4871 -32.4303 -9.53168 -101.807 TIMING: 374680 CPU: 1191.94, 0.00318845/step Wall: 1191.94, 0.00318845/step, 0.110994 hours remaining, 238.539062 MB of memory in use. ENERGY: 374680 3959.1928 20857.8291 14574.8043 268.9849 -202991.7517 2997.8748 107.3915 0.0000 51940.9108 -108284.7636 298.5051 -160225.6744 -107927.4742 299.1745 50.4220 80.7647 767197.4218 -27.1553 -26.6617 PRESSURE: 374720 -263.295 -138.562 -133.382 -179.506 13.5755 -73.0612 -174.987 -38.2719 -117.213 GPRESSURE: 374720 -248.93 -82.453 -35.5887 -8.66553 78.037 -83.9009 -201.972 -25.4885 -139.876 PRESSAVG: 374720 -126.76 2.52016 57.8856 -30.605 114.119 -85.8919 66.6804 -74.5194 16.2595 GPRESSAVG: 374720 -130.654 -3.30612 56.3051 -26.0463 115.932 -81.4654 70.6175 -64.7634 18.9899 TIMING: 374720 CPU: 1192.07, 0.0032009/step Wall: 1192.07, 0.00320089/step, 0.111391 hours remaining, 238.539062 MB of memory in use. ENERGY: 374720 4048.5560 20669.0495 14654.4102 240.3856 -203390.6310 3107.4443 110.9421 0.0000 52247.5068 -108312.3366 300.2671 -160559.8433 -107962.1410 299.8397 -122.3107 -103.5897 766275.7220 1.2063 1.4225 PRESSURE: 374760 -481.064 14.9518 -51.8737 -9.1804 -316.165 -86.1219 -151.083 -52.5093 -617.48 GPRESSURE: 374760 -475.286 -81.0606 7.82035 -20.2291 -242.736 -113.058 -151.569 -85.4835 -618.951 PRESSAVG: 374760 -150.374 -8.02957 29.4481 -51.0817 20.9457 64.0955 -54.7757 95.0556 2.26082 GPRESSAVG: 374760 -150.7 10.6546 19.5601 -68.6341 27.7247 65.1341 -63.5436 82.3094 -3.74679 TIMING: 374760 CPU: 1192.2, 0.00315434/step Wall: 1192.2, 0.00315434/step, 0.109736 hours remaining, 238.539062 MB of memory in use. ENERGY: 374760 4007.0585 20688.8877 14610.8559 236.6963 -202954.0291 2779.4916 109.1643 0.0000 52106.7035 -108415.1712 299.4579 -160521.8747 -108045.7858 299.7167 -471.5701 -445.6578 767228.9859 -42.3893 -42.2407 PRESSURE: 374800 -394.604 85.942 130.295 105.568 466.556 -69.2882 25.3625 -79.3946 -338.731 GPRESSURE: 374800 -333.176 231.484 111.678 75.2434 412.331 -0.329351 43.3758 -108.471 -277.301 PRESSAVG: 374800 -80.8938 60.2153 51.9194 57.5714 14.4354 9.63755 -54.469 24.3209 4.3477 GPRESSAVG: 374800 -74.8379 45.6643 55.1065 69.776 6.11482 7.16484 -46.1861 30.0703 6.72933 TIMING: 374800 CPU: 1192.32, 0.00315074/step Wall: 1192.32, 0.00315074/step, 0.109576 hours remaining, 238.539062 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: 374800 3988.5534 20558.3549 14612.7927 240.7214 -202981.6304 2898.1555 108.8708 0.0000 52228.2082 -108345.9736 300.1562 -160574.1818 -107982.8589 300.1054 -88.9267 -66.0487 765970.1261 -20.7035 -20.6646 PRESSURE: 374840 -148.496 364.47 176.861 445.739 -188.208 224.504 88.1301 212.413 52.1916 GPRESSURE: 374840 -79.0741 194.914 147.127 271.077 -56.3558 207.865 174.32 44.6894 -62.7604 PRESSAVG: 374840 -190.574 -2.05353 113.012 56.8721 168.338 63.4257 25.5966 50.3311 8.45031 GPRESSAVG: 374840 -195.672 4.97936 118.217 49.9462 175.021 69.7525 18.4635 43.6339 6.83369 TIMING: 374840 CPU: 1192.45, 0.00318658/step Wall: 1192.45, 0.00318658/step, 0.110787 hours remaining, 238.539062 MB of memory in use. ENERGY: 374840 4093.6623 20716.7422 14640.3890 263.2856 -202896.8181 2763.9607 106.6882 0.0000 52014.2751 -108297.8150 298.9268 -160312.0901 -107953.8895 299.6890 -94.8374 -66.0634 765632.6562 -4.5952 -4.6057 PRESSURE: 374880 345.107 4.60328 -53.3531 43.8483 25.9071 -325.634 -149.52 -298.775 166.323 GPRESSURE: 374880 305.939 34.318 -99.4031 54.8522 67.2163 -256.813 -171.498 -93.6571 228.846 PRESSAVG: 374880 48.6386 14.8144 97.79 72.1706 -21.3565 26.5844 5.28883 21.8924 -7.06131 GPRESSAVG: 374880 42.2374 17.875 93.7443 77.5106 -22.2453 18.4715 8.30148 30.1384 -1.15511 TIMING: 374880 CPU: 1192.58, 0.00312701/step Wall: 1192.58, 0.00312701/step, 0.108681 hours remaining, 238.539062 MB of memory in use. ENERGY: 374880 3959.6114 20759.2890 14677.2272 263.7489 -203274.1981 2964.5539 116.4232 0.0000 52248.5127 -108284.8318 300.2729 -160533.3445 -107924.9802 300.4186 179.1124 200.6669 765383.1538 6.7403 6.2790 PRESSURE: 374920 -41.2387 118.704 198.326 92.6509 -201.781 89.0669 190.361 92.2628 143.706 GPRESSURE: 374920 48.1141 79.2839 226.763 174.059 -77.2059 82.1219 144.69 -0.853525 21.6744 PRESSAVG: 374920 54.504 12.8291 81.2588 16.6528 -37.7974 28.3348 23.4312 53.7772 -4.72938 GPRESSAVG: 374920 62.2912 3.67227 82.2674 14.8576 -41.1365 29.9001 20.2636 39.6809 -7.53994 TIMING: 374920 CPU: 1192.7, 0.00312621/step Wall: 1192.7, 0.0031262/step, 0.108618 hours remaining, 238.539062 MB of memory in use. ENERGY: 374920 4037.6761 20566.2112 14717.6353 248.4098 -202673.9234 2721.2819 123.6692 0.0000 52132.4743 -108126.5656 299.6060 -160259.0399 -107774.7892 300.8716 -33.1047 -2.4725 766161.4976 3.9924 4.5383 PRESSURE: 374960 -33.9915 149.113 -51.6782 58.6467 -153.351 -42.1217 -4.53697 -121.965 -310.556 GPRESSURE: 374960 -118.824 120.803 4.36934 124.268 -104.698 -54.2607 -101.095 -161.087 -195.828 PRESSAVG: 374960 37.9033 26.6711 39.152 -25.3962 48.54 8.60626 63.4321 -28.3117 39.2617 GPRESSAVG: 374960 40.2359 36.145 43.2735 -30.2256 45.4025 11.0389 71.9131 -15.5242 40.1037 TIMING: 374960 CPU: 1192.83, 0.00312798/step Wall: 1192.83, 0.00312798/step, 0.108645 hours remaining, 238.539062 MB of memory in use. ENERGY: 374960 4100.3424 20665.5892 14645.2839 212.9777 -202956.6464 2827.4412 124.7538 0.0000 52236.1750 -108144.0832 300.2020 -160380.2581 -107777.4124 300.3316 -165.9663 -139.7830 765883.4812 41.9017 41.9141 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: 375000 -160.443 115.703 -70.3847 -11.9413 128.033 100.686 -16.4605 -2.72166 85.917 GPRESSURE: 375000 -50.9966 19.0728 -128.431 -26.6959 163.518 113.308 -97.5251 -118.513 28.7393 PRESSAVG: 375000 13.9778 71.6677 -127.527 -49.8713 -33.1634 39.514 -77.2938 -64.2616 -1.75036 GPRESSAVG: 375000 13.0464 65.7457 -131.123 -48.2377 -33.936 48.1247 -87.6491 -82.3655 0.357057 TIMING: 375000 CPU: 1193, 0.0042123/step Wall: 1193, 0.0042123/step, 0.14626 hours remaining, 238.539062 MB of memory in use. ENERGY: 375000 4044.2853 20620.6416 14574.4545 238.6697 -203026.1110 3115.4316 123.3707 0.0000 52133.5800 -108175.6776 299.6124 -160309.2576 -107809.1435 300.1870 17.8354 47.0867 766671.8819 -6.9787 -6.8442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 PRESSURE: 375040 -76.0693 300.874 88.0576 228.539 181.5 -356.301 148.837 -427.738 432.423 GPRESSURE: 375040 -24.261 278.324 139.435 166.282 167.089 -415.291 -16.0491 -309.211 485.519 PRESSAVG: 375040 -18.6913 64.1859 30.3681 -35.3949 94.4411 42.4699 84.169 -45.3778 -0.392238 GPRESSAVG: 375040 -23.8582 70.4164 31.6094 -34.3156 105.887 46.2711 85.2682 -34.3321 -5.37309 TIMING: 375040 CPU: 1193.14, 0.00358657/step Wall: 1193.14, 0.00358658/step, 0.124494 hours remaining, 238.539062 MB of memory in use. ENERGY: 375040 4042.1567 20492.8375 14649.1717 249.8882 -202973.9991 3010.2960 118.2363 0.0000 52167.4482 -108243.9644 299.8070 -160411.4127 -107894.2424 300.0491 179.2845 209.4491 767072.7993 25.1192 25.5519 PRESSURE: 375080 186.797 22.0677 272.531 25.2751 -146.681 79.0053 323.521 79.8314 245.718 GPRESSURE: 375080 188.572 121.344 195.563 114.477 -86.4396 80.7355 241.858 107.168 259.064 PRESSAVG: 375080 -88.4527 141.88 -50.9613 110.939 -8.31602 -95.8984 5.1306 -130.385 34.0502 GPRESSAVG: 375080 -82.889 141.692 -52.3543 107.321 -19.7067 -102.249 0.507256 -135.632 39.536 TIMING: 375080 CPU: 1193.27, 0.00316738/step Wall: 1193.27, 0.00316738/step, 0.109908 hours remaining, 238.539062 MB of memory in use. ENERGY: 375080 4073.9835 20626.9190 14624.0807 233.2393 -203118.4349 2963.1611 117.9588 0.0000 52295.3197 -108183.7728 300.5419 -160479.0925 -107820.6989 300.1615 95.2779 120.3987 766308.4314 -20.9062 -21.0199 PRESSURE: 375120 161.668 118.353 -26.1931 90.3144 -27.956 -269.875 -10.1991 -266.868 -175.735 GPRESSURE: 375120 158.758 -63.6285 -38.3922 138.733 3.89417 -263.733 24.6947 -238.075 -129.191 PRESSAVG: 375120 -14.1503 21.3068 11.1489 15.2774 46.2529 -61.1673 45.3224 -43.248 -76.4172 GPRESSAVG: 375120 -15.9292 28.3287 11.2823 18.3284 51.9756 -58.5191 65.394 -40.6112 -78.991 TIMING: 375120 CPU: 1193.39, 0.00317283/step Wall: 1193.39, 0.00317282/step, 0.110062 hours remaining, 238.539062 MB of memory in use. ENERGY: 375120 3974.4236 20570.8127 14637.1264 244.0943 -202764.1335 2802.5480 105.2922 0.0000 52227.7089 -108202.1275 300.1534 -160429.8364 -107837.6793 300.3309 -14.0077 11.1535 766666.3406 -14.7715 -14.3149 PRESSURE: 375160 -192.007 -11.803 109.574 -63.3464 -121.548 109.925 41.1053 56.0443 -257.51 GPRESSURE: 375160 -211.252 -37.1136 91.2925 -91.776 -115.588 77.0767 13.7372 -30.7809 -171.989 PRESSAVG: 375160 38.1826 66.6303 -56.5686 24.6178 -65.4914 26.5755 -89.731 1.80428 37.8936 GPRESSAVG: 375160 37.1744 52.2774 -67.4823 31.8677 -69.4663 27.5097 -103.514 -8.06826 42.4852 TIMING: 375160 CPU: 1193.52, 0.0031683/step Wall: 1193.52, 0.0031683/step, 0.10987 hours remaining, 238.539062 MB of memory in use. ENERGY: 375160 4026.2034 20630.4096 14609.0161 252.9164 -202927.7131 3054.9080 108.4228 0.0000 52014.3290 -108231.5077 298.9271 -160245.8367 -107871.6498 299.7285 -190.3551 -166.2766 766995.9390 3.5283 3.3977 PRESSURE: 375200 9.52058 -16.9448 46.5641 -45.5648 -351.713 172.876 -37.9305 44.2051 42.6443 GPRESSURE: 375200 82.1332 -88.1553 130.748 -9.82566 -392.105 154.552 -111.442 71.7946 83.5009 PRESSAVG: 375200 41.9957 40.092 91.3876 -3.36402 -7.95533 141.266 14.3282 52.3922 53.7054 GPRESSAVG: 375200 41.2057 50.0887 101.815 -12.9538 -3.48299 136.618 21.7133 66.9718 48.6895 TIMING: 375200 CPU: 1193.65, 0.00314747/step Wall: 1193.65, 0.00314748/step, 0.109112 hours remaining, 238.539062 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: 375200 4009.9965 20477.5491 14690.2760 239.2501 -202817.0888 2843.8873 115.3793 0.0000 52263.9977 -108176.7528 300.3619 -160440.7504 -107803.5958 300.2531 -99.8494 -75.4902 765450.4586 29.2486 28.8041 PRESSURE: 375240 -27.5826 -71.5755 71.9897 -115.933 51.8723 130.337 -4.59381 25.7414 190.119 GPRESSURE: 375240 -45.6142 4.00232 97.3066 -173.169 145.796 115.136 -98.7497 -92.9646 193.498 PRESSAVG: 375240 94.0798 -29.2625 108.268 -61.0304 -5.30272 113.075 26.1869 -13.9199 2.66426 GPRESSAVG: 375240 90.2065 -30.7835 105.866 -55.3246 -7.74599 104.783 18.5796 -9.20943 8.32229 TIMING: 375240 CPU: 1193.77, 0.00313521/step Wall: 1193.77, 0.00313521/step, 0.108653 hours remaining, 238.539062 MB of memory in use. ENERGY: 375240 4020.7541 20426.1897 14641.8940 247.6052 -202929.0964 3100.9381 104.3338 0.0000 52286.0982 -108101.2832 300.4889 -160387.3814 -107722.2907 300.2993 71.4697 97.8932 764797.7361 30.4805 30.2609 PRESSURE: 375280 -231.375 198.089 -193.249 180.907 105.134 130.137 -228.627 43.5344 302.84 GPRESSURE: 375280 -73.9222 106.163 -255.724 147.409 84.6651 28.2677 -88.8625 -20.451 258.131 PRESSAVG: 375280 -56.809 58.8584 -1.08517 30.5314 74.1638 116.554 -59.1156 28.4665 -51.1152 GPRESSAVG: 375280 -55.8128 56.6508 2.91302 22.9021 72.7475 125.972 -62.2869 16.4224 -51.1478 TIMING: 375280 CPU: 1193.9, 0.003153/step Wall: 1193.9, 0.003153/step, 0.109234 hours remaining, 238.539062 MB of memory in use. ENERGY: 375280 4052.2522 20527.2886 14636.0697 235.8030 -202888.8941 3148.1089 110.2258 0.0000 52011.3998 -108167.7460 298.9102 -160179.1458 -107809.6853 299.6484 58.8664 89.6245 766121.0892 -11.2535 -11.4044 PRESSURE: 375320 442.134 -143.995 -126.687 -170.442 17.9552 -74.1492 -122.175 -103.51 119.895 GPRESSURE: 375320 391.989 -38.0131 -32.2838 -189.162 125.637 -96.07 -244.659 -21.2408 143.408 PRESSAVG: 375320 98.1828 -16.3007 1.85883 -34.2041 -40.8091 50.9709 -6.1025 -12.0418 39.7109 GPRESSAVG: 375320 102.917 -12.2353 0.19657 -28.4798 -40.9887 45.803 -0.427653 -4.7916 35.9326 TIMING: 375320 CPU: 1194.03, 0.00320086/step Wall: 1194.03, 0.00320086/step, 0.110857 hours remaining, 238.539062 MB of memory in use. ENERGY: 375320 3936.1991 20488.9883 14574.3697 246.1651 -203178.7138 3289.5948 111.6842 0.0000 52431.1883 -108100.5244 301.3228 -160531.7126 -107727.4789 300.2380 193.3280 220.3446 765539.8172 32.3615 32.6202 PRESSURE: 375360 -381.449 -114.76 -133.6 -106.238 239.201 -72.7343 -73.9788 -91.8022 -584.553 GPRESSURE: 375360 -267.743 -207.66 -179.974 -8.35052 234.566 -173.354 -107.454 -58.6292 -610.278 PRESSAVG: 375360 2.88386 -63.1712 -171.428 -67.7508 13.4537 83.1487 -139.836 60.5091 31.3352 GPRESSAVG: 375360 12.3271 -61.9247 -178.468 -64.5595 11.3417 87.9378 -137.391 56.5934 23.4557 TIMING: 375360 CPU: 1194.15, 0.00311935/step Wall: 1194.15, 0.00311935/step, 0.107999 hours remaining, 238.539062 MB of memory in use. ENERGY: 375360 3945.5595 20411.5402 14631.8094 245.9709 -203085.1922 3070.2153 118.2104 0.0000 52475.9326 -108185.9538 301.5799 -160661.8864 -107813.9315 299.6770 -242.2670 -214.4851 766542.9588 15.8909 15.7081 PRESSURE: 375400 -252.339 15.6157 -90.9226 36.0366 -324.989 247.119 -37.7514 226.143 41.0322 GPRESSURE: 375400 -289.172 -2.07457 -138.425 64.4707 -288.204 235.05 -100.041 125.666 142.923 PRESSAVG: 375400 -14.8704 20.449 -139.978 28.6632 23.2273 48.3313 -74.1187 25.0459 5.10762 GPRESSAVG: 375400 -23.0417 19.9774 -133.695 30.0966 18.1412 52.5709 -79.6661 25.8797 18.7043 TIMING: 375400 CPU: 1194.27, 0.00310019/step Wall: 1194.27, 0.00310019/step, 0.107301 hours remaining, 238.539062 MB of memory in use. ENERGY: 375400 3998.2512 20616.0600 14575.6597 231.0790 -202848.3464 3001.4502 116.4159 0.0000 52102.5975 -108206.8330 299.4343 -160309.4304 -107837.0623 299.3031 -178.7652 -144.8177 766310.9748 4.4882 4.6013 PRESSURE: 375440 -24.9775 12.3114 -120.525 41.9885 176.518 165.202 -155.723 138.843 976.876 GPRESSURE: 375440 41.8044 23.0632 -77.1632 162.106 269.45 242.162 -169.045 196.612 890.489 PRESSAVG: 375440 4.95128 37.0029 -60.5822 67.2079 25.311 100.223 -71.2041 82.8321 -23.8082 GPRESSAVG: 375440 -0.271641 24.6867 -67.2859 65.525 37.4617 88.8911 -65.0749 86.2563 -31.7258 TIMING: 375440 CPU: 1194.4, 0.00314041/step Wall: 1194.4, 0.00314041/step, 0.108658 hours remaining, 238.539062 MB of memory in use. ENERGY: 375440 3989.2657 20556.4517 14655.9191 258.1700 -202994.6065 3155.5522 118.6857 0.0000 52053.0378 -108207.5242 299.1495 -160260.5620 -107846.4708 299.5715 376.1388 400.5812 766425.8891 2.1514 1.8214 PRESSURE: 375480 -222.309 -59.1676 112.322 -72.2156 139.688 -29.4253 106.695 25.8145 -47.6603 GPRESSURE: 375480 -171.875 -30.8948 136.899 -6.95318 162.582 -39.4109 274.268 81.6082 -36.262 PRESSAVG: 375480 -106.554 19.0581 83.8202 29.4539 -28.8656 -1.68 69.9715 10.9443 -93.6349 GPRESSAVG: 375480 -103.6 33.8498 88.9113 29.1574 -37.4889 6.56181 79.3045 2.20346 -90.4268 TIMING: 375480 CPU: 1194.52, 0.00310804/step Wall: 1194.52, 0.00310803/step, 0.107503 hours remaining, 238.539062 MB of memory in use. ENERGY: 375480 3948.4723 20607.4905 14731.1449 236.4904 -202970.7124 3076.3343 118.8370 0.0000 52001.8888 -108250.0543 298.8556 -160251.9431 -107887.8446 299.7805 -43.4271 -15.1850 765995.6261 -76.3515 -77.1720 PRESSURE: 375520 -473.314 -183.903 27.8402 -231.986 85.2872 -202.42 -78.8836 -143.37 399.455 GPRESSURE: 375520 -405.811 -142.586 -13.6304 -260.832 75.5526 -97.6563 110.389 -205.85 406.82 PRESSAVG: 375520 -179.947 -59.9373 154.516 -92.1969 82.4305 -100.226 95.9193 -34.7934 -1.99554 GPRESSAVG: 375520 -183.73 -63.8935 148.944 -91.9182 86.0452 -99.2823 91.0822 -26.8487 -2.22097 TIMING: 375520 CPU: 1194.65, 0.00311614/step Wall: 1194.65, 0.00311614/step, 0.107749 hours remaining, 238.539062 MB of memory in use. ENERGY: 375520 4062.9949 20404.2116 14682.3993 251.6693 -202597.8897 2941.4708 122.5767 0.0000 51831.6534 -108300.9137 297.8772 -160132.5671 -107936.6622 298.9960 3.8093 25.5206 766230.1428 -33.1708 -33.3020 PRESSURE: 375560 -129.598 120.788 26.9512 89.5692 -247.518 -120.161 -75.1082 -71.465 16.989 GPRESSURE: 375560 -89.6978 149.516 7.13187 89.9339 -273.171 -107.706 -19.5521 -5.81289 96.0087 PRESSAVG: 375560 -19.6213 -45.1327 123.472 -92.1867 67.6745 -118.225 7.31253 -41.5319 47.3451 GPRESSAVG: 375560 -15.3853 -40.4747 125.559 -93.0153 66.6012 -127.92 -2.30954 -43.9512 45.5938 TIMING: 375560 CPU: 1194.77, 0.0030919/step Wall: 1194.77, 0.0030919/step, 0.106877 hours remaining, 238.539062 MB of memory in use. ENERGY: 375560 3987.2902 20571.4783 14612.5360 243.9284 -202750.4927 2884.0230 113.4018 0.0000 51997.1440 -108340.6910 298.8283 -160337.8351 -107978.7044 298.7691 -120.0426 -88.9533 766257.1078 31.7994 32.2699 PRESSURE: 375600 -64.5131 -59.4023 117.956 -61.4634 235.727 -121.583 15.6282 -116.152 -209.723 GPRESSURE: 375600 -57.4286 -130.246 92.0798 -108.761 208.934 -106.99 -1.87173 -90.6267 -117.772 PRESSAVG: 375600 26.351 -10.1083 36.2583 -27.5611 -27.5603 -30.3013 -65.2012 -19.2441 -15.7115 GPRESSAVG: 375600 22.4731 -5.25374 38.6646 -37.0146 -22.7221 -28.0876 -69.6349 -19.1469 -16.4143 TIMING: 375600 CPU: 1194.9, 0.00310917/step Wall: 1194.9, 0.00310917/step, 0.107439 hours remaining, 238.539062 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: 375600 4091.2518 20423.4410 14651.0097 236.9504 -202621.9315 2752.5872 116.8595 0.0000 52090.8591 -108258.9726 299.3669 -160349.8317 -107904.4478 299.1223 -12.8362 11.2443 765472.6584 -5.6403 -5.5544 PRESSURE: 375640 329.73 41.1812 126.56 51.4693 -404.442 83.0046 45.8612 -28.8352 184.154 GPRESSURE: 375640 353.921 28.1931 10.3021 -1.32398 -392.284 130.01 185.599 2.17346 244.984 PRESSAVG: 375640 114.56 -14.3929 144.57 -6.86181 -37.2412 13.041 49.706 -37.6883 6.86401 GPRESSAVG: 375640 118.08 -26.6021 141.37 -5.49736 -43.2896 12.753 53.5308 -41.5308 8.49055 TIMING: 375640 CPU: 1195.02, 0.00311608/step Wall: 1195.02, 0.00311608/step, 0.107643 hours remaining, 238.539062 MB of memory in use. ENERGY: 375640 4067.6719 20433.9557 14628.3061 234.3050 -202800.7615 3081.9776 113.1997 0.0000 51928.2738 -108313.0717 298.4325 -160241.3455 -107956.3535 299.2005 36.4807 68.8736 764486.9747 28.0610 27.7604 PRESSURE: 375680 -212.486 14.0794 80.8813 -7.38998 -391.702 -119.379 57.6716 -257.389 -55.1003 GPRESSURE: 375680 -133.228 -49.8207 141.164 7.45895 -378.564 -72.8223 4.25068 -356.484 -75.4244 PRESSAVG: 375680 -7.63397 139.008 33.1026 131.538 -61.269 98.7566 -13.3565 -29.4012 106.497 GPRESSAVG: 375680 -7.61039 137.729 37.8943 136.88 -63.0008 99.6777 -5.05859 -28.7317 107.768 TIMING: 375680 CPU: 1195.15, 0.00311612/step Wall: 1195.15, 0.00311612/step, 0.10761 hours remaining, 238.539062 MB of memory in use. ENERGY: 375680 4017.3322 20650.7133 14680.0396 218.9122 -203077.1961 2898.6574 111.8518 0.0000 52151.0609 -108348.6288 299.7129 -160499.6897 -107985.2003 299.5696 -219.7625 -195.7387 764417.5598 12.5313 12.3854 PRESSURE: 375720 -336.607 239.783 -249.199 210.927 -166.833 -234.909 -233.234 -361.124 -131.312 GPRESSURE: 375720 -197.957 236.464 -248.099 226.95 -172.676 -279.006 -216.393 -258.514 -164.478 PRESSAVG: 375720 17.4936 -34.829 26.8474 -61.8377 -70.5767 36.4017 15.3325 -94.1662 -21.3629 GPRESSAVG: 375720 19.0294 -28.4197 27.3102 -59.2004 -70.8838 41.1211 9.92922 -102.219 -22.4244 TIMING: 375720 CPU: 1195.27, 0.00311211/step Wall: 1195.27, 0.0031121/step, 0.107437 hours remaining, 238.539062 MB of memory in use. ENERGY: 375720 4051.2749 20391.6402 14622.3368 239.4558 -202914.8184 2740.2909 110.1201 0.0000 52328.7471 -108430.9524 300.7340 -160759.6996 -108060.2740 299.9542 -211.5838 -178.3701 764938.9848 -24.8153 -24.7596 PRESSURE: 375760 221.872 31.312 282.427 -34.8545 -127.267 212.053 333.274 146.237 -258.037 GPRESSURE: 375760 214.383 -75.6311 312.973 -34.0871 -128.558 172.476 366.735 95.3476 -179.824 PRESSAVG: 375760 -56.5392 89.1728 -28.0621 34.6049 -19.9388 -26.8324 25.5363 -134.828 -2.07145 GPRESSAVG: 375760 -58.7193 79.8403 -26.6468 37.6719 -16.8508 -28.9902 28.1227 -125.752 -3.39232 TIMING: 375760 CPU: 1195.4, 0.00312661/step Wall: 1195.4, 0.00312661/step, 0.107903 hours remaining, 238.539062 MB of memory in use. ENERGY: 375760 4079.0097 20374.0975 14607.3993 250.2379 -203190.4759 3188.5277 110.3879 0.0000 52117.2521 -108463.5638 299.5186 -160580.8159 -108099.1981 299.4298 -54.4774 -31.3331 763692.1448 -26.1831 -26.3208 PRESSURE: 375800 228.116 55.6276 67.9162 14.0028 396.999 -156.797 72.6737 -163.617 319.708 GPRESSURE: 375800 257.445 85.4311 132.177 6.55489 424.959 -170.39 74.9127 -187.952 349.939 PRESSAVG: 375800 96.9309 154.123 63.7025 92.1992 -28.7325 -29.204 81.0662 -70.5673 15.5595 GPRESSAVG: 375800 96.4412 158.253 63.0987 86.2095 -29.0185 -37.2783 79.7495 -62.0702 17.81 TIMING: 375800 CPU: 1195.52, 0.00311784/step Wall: 1195.52, 0.00311785/step, 0.107566 hours remaining, 238.539062 MB of memory in use. ENERGY: 375800 3926.6931 20446.3336 14671.7077 245.4834 -203419.5359 3305.7463 110.7765 0.0000 52206.1914 -108506.6038 300.0297 -160712.7952 -108137.5862 299.4688 314.9408 344.1142 763948.8588 27.9193 28.4109 PRESSURE: 375840 57.2608 65.7919 196.921 100.842 102.264 -80.0203 170.701 -44.2834 122.657 GPRESSURE: 375840 123.954 92.7199 280.618 118.585 133.841 -73.9276 127.779 -107.62 101.319 PRESSAVG: 375840 45.2044 25.1044 77.3211 19.9987 -29.4098 -123.287 60.9038 -107.237 57.6083 GPRESSAVG: 375840 44.8439 21.3264 78.2614 26.0476 -25.9198 -115.539 67.6964 -113.87 55.8103 TIMING: 375840 CPU: 1195.64, 0.00311887/step Wall: 1195.64, 0.00311886/step, 0.107566 hours remaining, 238.539062 MB of memory in use. ENERGY: 375840 4004.9337 20498.7648 14598.6180 234.6806 -203027.2461 3135.1376 104.8446 0.0000 51869.6937 -108580.5732 298.0958 -160450.2670 -108216.9302 298.9178 94.0604 119.7047 765201.5747 24.4676 24.9114 PRESSURE: 375880 -108.964 -121.631 -73.9987 -17.763 -239.845 147.013 -57.5572 181.513 -257.904 GPRESSURE: 375880 -31.2932 -170.898 -17.0231 -21.5529 -266.082 88.0369 -99.0422 205.114 -219.555 PRESSAVG: 375880 32.9168 -8.0498 20.6792 69.6371 -40.4067 34.5802 14.3175 82.6737 -18.3693 GPRESSAVG: 375880 38.7267 -3.40412 26.3144 63.711 -48.1867 35.9489 6.28975 84.7567 -18.648 TIMING: 375880 CPU: 1195.77, 0.00316689/step Wall: 1195.77, 0.00316689/step, 0.109187 hours remaining, 238.539062 MB of memory in use. ENERGY: 375880 3982.4137 20457.9032 14573.3176 245.5527 -202595.0393 2634.8545 108.8694 0.0000 51935.2956 -108656.8327 298.4729 -160592.1283 -108281.1198 298.5929 -202.2374 -172.3102 766693.8695 -8.6197 -9.3693 PRESSURE: 375920 -204.454 -241.08 73.0113 -128.187 -333.658 -19.266 74.0094 -1.53087 -197.934 GPRESSURE: 375920 -178.005 -203.355 36.126 -102.033 -257.557 46.0634 157.169 6.54463 -221.769 PRESSAVG: 375920 -27.0101 -29.441 55.3729 80.0279 -9.36196 37.7793 65.0885 71.5442 -63.776 GPRESSAVG: 375920 -23.2146 -25.9096 54.4359 78.8394 -12.0414 39.9064 65.263 65.7162 -63.5356 TIMING: 375920 CPU: 1195.9, 0.00314221/step Wall: 1195.9, 0.00314222/step, 0.108302 hours remaining, 238.539062 MB of memory in use. ENERGY: 375920 4033.6218 20517.6067 14666.1313 261.6118 -202795.7610 2517.3075 116.6951 0.0000 52029.2373 -108653.5494 299.0127 -160682.7868 -108282.1502 297.8866 -245.3486 -219.1104 765812.0844 -33.3827 -32.9305 PRESSURE: 375960 -306.327 -271.224 142.059 -184.319 -385.006 -83.4523 117.963 -50.2714 -49.5039 GPRESSURE: 375960 -309.533 -245.662 93.6336 -113.29 -334.296 -19.8412 82.816 -158.311 -23.8298 PRESSAVG: 375960 -23.9512 -102.513 30.239 3.94166 -77.9371 -68.0402 8.16372 -45.4565 58.5478 GPRESSAVG: 375960 -35.9157 -101.287 22.843 8.34723 -70.1084 -67.957 6.48264 -37.3436 61.0444 TIMING: 375960 CPU: 1196.02, 0.00313187/step Wall: 1196.02, 0.00313187/step, 0.10791 hours remaining, 238.539062 MB of memory in use. ENERGY: 375960 3983.6964 20447.4152 14610.2994 250.5266 -203075.0663 2782.8224 124.1663 0.0000 52069.3266 -108806.8133 299.2431 -160876.1400 -108438.9551 298.4439 -246.9456 -222.5526 765635.9904 -14.4468 -14.9932 PRESSURE: 376000 -298.956 -98.396 -89.9717 -118.38 -101.788 15.0183 -55.431 54.3278 -619.203 GPRESSURE: 376000 -183.698 -221.687 -72.1821 -65.6257 -101.666 -48.0597 -72.9876 113.774 -643.398 PRESSAVG: 376000 67.7536 -71.9852 -15.3733 -37.8325 -25.9489 36.0554 -9.54787 63.4078 29.5574 GPRESSAVG: 376000 71.0543 -81.3193 -5.32032 -37.9072 -25.2632 25.6546 -2.01127 50.3866 27.6157 TIMING: 376000 CPU: 1196.15, 0.00316917/step Wall: 1196.15, 0.00316917/step, 0.10916 hours remaining, 238.539062 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: 376000 3957.6439 20613.3375 14611.7262 251.8137 -203400.6809 3000.1793 121.4518 0.0000 52024.6526 -108819.8759 298.9864 -160844.5285 -108462.2243 298.2771 -339.9823 -309.5873 764947.6460 23.7874 24.4689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 376000 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: 376040 22.5615 -2.45399 -47.997 -95.7293 -111.989 118.302 -33.5369 179.292 -67.3783 GPRESSURE: 376040 90.171 142.096 -25.501 -94.5547 -77.8131 210.45 -74.688 102.825 -82.1918 PRESSAVG: 376040 -26.0035 -42.0638 -68.6443 -102.817 19.5188 -26.1165 -34.3872 29.2334 -12.5996 GPRESSAVG: 376040 -17.5434 -41.705 -80.0373 -99.2713 10.7262 -17.4441 -44.7506 41.8689 -13.5654 TIMING: 376040 CPU: 1196.38, 0.00567443/step Wall: 1196.38, 0.00567443/step, 0.19539 hours remaining, 238.539062 MB of memory in use. ENERGY: 376040 4030.6511 20429.8007 14703.7559 241.0539 -203987.4738 3595.5474 120.4816 0.0000 51949.5834 -108916.6000 298.5550 -160866.1834 -108554.6577 298.6695 -52.2687 -23.2780 763641.9043 -6.3615 -6.7942 PRESSURE: 376080 30.794 227.21 72.2462 147.474 -1.69255 52.0569 42.0459 127.482 178.537 GPRESSURE: 376080 -5.11887 150.025 91.5203 176.317 0.269426 -59.5814 64.7004 231.856 300.916 PRESSAVG: 376080 2.40897 96.5149 -5.33544 8.11073 -28.0338 88.3979 -19.7879 142.271 90.5468 GPRESSAVG: 376080 -5.31389 106.686 -2.67569 -3.13405 -27.5734 83.8536 -9.41244 137.204 97.5181 TIMING: 376080 CPU: 1196.5, 0.00314877/step Wall: 1196.5, 0.00314877/step, 0.108388 hours remaining, 238.539062 MB of memory in use. ENERGY: 376080 4013.0644 20529.5019 14624.3958 246.8363 -203912.4299 3387.6065 110.1848 0.0000 52078.7846 -108922.0556 299.2975 -161000.8402 -108555.0643 299.1517 69.2129 98.6890 763451.1391 21.6407 21.5436 PRESSURE: 376120 130.733 39.7208 60.8449 -28.3237 279.095 -47.829 -41.0213 -5.47352 419.315 GPRESSURE: 376120 129.74 17.0271 92.3222 84.719 389.616 -65.3191 26.0642 107.847 380.831 PRESSAVG: 376120 104.622 31.925 10.5297 -52.5415 41.3481 -7.92593 -55.2763 62.0486 -102.13 GPRESSAVG: 376120 104.24 24.0208 4.60411 -40.7713 48.3775 -4.97636 -51.1204 69.2677 -110.394 TIMING: 376120 CPU: 1196.63, 0.00317072/step Wall: 1196.63, 0.00317072/step, 0.109108 hours remaining, 238.539062 MB of memory in use. ENERGY: 376120 4004.0233 20348.0051 14614.8991 257.5235 -203847.9830 3438.8055 112.7360 0.0000 52203.0877 -108868.9028 300.0119 -161071.9904 -108509.7644 299.5288 276.3808 300.0623 762997.3980 14.6133 14.0743 PRESSURE: 376160 -238.535 53.9597 334.166 33.3616 -228.254 166.813 234.301 170.658 -15.9947 GPRESSURE: 376160 -175.098 -21.5843 287.682 43.4139 -196.898 262.222 221.781 43.9373 -20.5126 PRESSAVG: 376160 -69.2652 99.5451 137.244 54.4516 62.8523 56.9721 22.4545 80.6251 0.604696 GPRESSAVG: 376160 -72.6148 105.996 139.418 46.39 65.7726 52.8595 11.5379 75.0348 2.3963 TIMING: 376160 CPU: 1196.76, 0.00316719/step Wall: 1196.76, 0.00316718/step, 0.108951 hours remaining, 238.539062 MB of memory in use. ENERGY: 376160 3988.7425 20604.6473 14665.1037 244.2339 -203580.4918 3300.6733 121.0433 0.0000 51755.5250 -108900.5227 297.4397 -160656.0477 -108542.6148 298.6182 -160.9279 -130.8362 763975.7308 -1.9361 -1.4820 PRESSURE: 376200 70.7002 -182.829 -95.9901 -169.495 349.416 -84.7532 -103.495 -154.782 142.779 GPRESSURE: 376200 119.881 -98.0363 -11.5227 -167.586 375.75 -68.3209 -70.9149 27.3573 151.002 PRESSAVG: 376200 40.9097 18.6352 15.4799 15.7435 5.10107 36.5635 -30.2641 -5.74331 2.74218 GPRESSAVG: 376200 49.3716 4.49487 20.3908 23.1535 -6.23533 38.8831 -28.9479 -2.93948 3.77778 TIMING: 376200 CPU: 1196.88, 0.00314226/step Wall: 1196.88, 0.00314226/step, 0.108059 hours remaining, 238.539062 MB of memory in use. ENERGY: 376200 3985.6753 20426.4052 14653.9341 243.3470 -203844.3628 3497.0235 109.4444 0.0000 52050.0435 -108878.4898 299.1323 -160928.5333 -108515.1966 299.0360 187.6318 215.5445 762689.4601 16.2510 15.6380 PRESSURE: 376240 49.4406 172 -239.188 216.503 143.995 226.818 -182.967 139.792 369.636 GPRESSURE: 376240 68.453 134.01 -276.293 73.8244 168.96 144.716 -157.276 103.289 410.082 PRESSAVG: 376240 -3.84509 -27.2415 -27.8831 7.71541 7.34911 -26.3164 3.93352 -101.009 -35.4443 GPRESSAVG: 376240 -8.53213 -24.5989 -32.872 3.294 18.2102 -30.7976 -0.205003 -104.112 -41.1235 TIMING: 376240 CPU: 1197.01, 0.00310987/step Wall: 1197.01, 0.00310987/step, 0.10691 hours remaining, 238.539062 MB of memory in use. ENERGY: 376240 3946.1070 20291.2630 14668.8092 227.9009 -203431.0449 3167.1017 112.0900 0.0000 52064.4643 -108953.3087 299.2152 -161017.7731 -108593.0015 298.6193 187.6904 215.8317 763532.1525 -10.6468 -10.4818 PRESSURE: 376280 -352.88 -2.9215 -26.5542 47.4601 -136.277 -102.124 51.1908 -161.181 95.3209 GPRESSURE: 376280 -241.108 -12.3659 0.194078 182.762 -144.226 -126.132 127.837 -118.974 68.2011 PRESSAVG: 376280 -40.4828 -68.0001 -85.7383 -18.8992 -22.544 33.3428 -28.043 -41.3767 -59.5287 GPRESSAVG: 376280 -36.3791 -66.2258 -85.5345 -15.7888 -34.8414 40.7193 -16.7646 -44.119 -53.4602 TIMING: 376280 CPU: 1197.13, 0.00309041/step Wall: 1197.13, 0.00309041/step, 0.106207 hours remaining, 238.539062 MB of memory in use. ENERGY: 376280 3987.9424 20514.3042 14606.0147 253.1070 -203531.1958 3234.2180 121.3786 0.0000 51972.3147 -108841.9162 298.6856 -160814.2308 -108476.9387 299.1784 -131.2788 -105.7109 764455.3062 -40.8518 -41.5602 LDB: ============= START OF LOAD BALANCING ============== 1210.32 LDB: ============== END OF LOAD BALANCING =============== 1210.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1210.33 PRESSURE: 376320 -186.622 55.4244 5.81417 79.0178 25.0561 -124.77 28.9696 -96.0908 -333.097 GPRESSURE: 376320 -160.309 20.7397 -11.8121 36.8977 53.4581 -82.5287 75.0555 -140.333 -310.15 PRESSAVG: 376320 6.85819 -78.9841 -26.6803 -43.1721 22.4045 -16.9002 27.1838 -24.5467 21.3617 GPRESSAVG: 376320 0.623683 -71.2665 -20.757 -42.4086 26.7578 -26.6256 19.5161 -26.4299 23.577 TIMING: 376320 CPU: 1197.26, 0.00316519/step Wall: 1197.26, 0.00316518/step, 0.108742 hours remaining, 238.140625 MB of memory in use. ENERGY: 376320 3878.7279 20460.8301 14650.1329 241.1975 -203104.3698 2728.6999 115.6991 0.0000 52227.3852 -108801.6972 300.1515 -161029.0824 -108430.5734 298.5650 -164.8877 -139.0002 764951.0471 16.8748 16.9862 PRESSURE: 376360 4.57752 -99.0842 148.562 -64.1872 -43.5623 -96.3922 125.277 -38.3066 286.417 GPRESSURE: 376360 71.8668 -145.092 207.711 -193.867 -23.039 -96.6786 161.457 2.31959 283.121 PRESSAVG: 376360 -174.512 -54.4132 -3.42502 -33.2772 42.0427 -73.8726 4.16706 -34.3406 -13.7932 GPRESSAVG: 376360 -172.629 -51.8944 -7.12596 -38.9745 47.5509 -79.5623 3.93754 -19.5729 -21.9854 TIMING: 376360 CPU: 1197.38, 0.00312701/step Wall: 1197.38, 0.00312702/step, 0.107396 hours remaining, 238.140625 MB of memory in use. ENERGY: 376360 4021.2139 20535.3945 14641.4117 250.1826 -203229.1163 3007.0496 106.8577 0.0000 52022.5095 -108644.4968 298.9741 -160667.0063 -108284.4516 298.6733 82.4775 110.6497 763219.9500 -48.7542 -49.0212 LDB: ============= START OF LOAD BALANCING ============== 1210.64 LDB: Largest compute 7010 load 0.031083 is 15.9% of average load 0.196045 LDB: Average compute 0.004397 is 2.2% of average load 0.196045 LDB: TIME 1210.64 LOAD: AVG 0.196045 MAX 0.21768 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.141 MB LDB: TIME 1210.64 LOAD: AVG 0.196045 MAX 0.21768 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.141 MB LDB: TIME 1210.64 LOAD: AVG 0.196045 MAX 0.21768 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.141 MB LDB: ============== END OF LOAD BALANCING =============== 1210.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1210.65 PRESSURE: 376400 348.139 -195.061 -29.9648 -134.551 -15.8047 -147.339 -149.62 -60.2792 180.098 GPRESSURE: 376400 270.71 -28.1511 -9.69879 -177.159 50.6985 -99.2678 -147.301 -70.9897 269.279 PRESSAVG: 376400 93.1527 -56.4081 26.8023 -3.60538 20.0213 -96.3521 -43.3796 -15.9574 -2.40126 GPRESSAVG: 376400 95.6449 -60.5724 25.2341 -3.76572 11.7015 -84.937 -38.8304 -19.6411 2.04123 TIMING: 376400 CPU: 1197.52, 0.00338982/step Wall: 1197.52, 0.00338982/step, 0.116384 hours remaining, 237.941406 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: 376400 3920.7200 20575.8663 14609.0118 256.0788 -203093.5999 2844.2509 112.8151 0.0000 52132.1755 -108642.6815 299.6043 -160774.8570 -108277.6650 299.6553 170.8109 196.8957 763174.9020 36.9242 36.4626 PRESSURE: 376440 -319.152 -44.8807 351.136 17.6428 -73.4205 -93.5983 164.876 -26.0512 -102.128 GPRESSURE: 376440 -267.551 -128.024 381.591 135.554 -39.6528 -77.5955 157.033 -61.2102 -95.8429 PRESSAVG: 376440 65.2462 -99.3034 177.953 -32.6014 -139.159 17.4784 21.9104 95.6945 28.4837 GPRESSAVG: 376440 59.4436 -102.35 178.474 -33.5167 -133.259 24.9866 20.88 85.266 29.0478 TIMING: 376440 CPU: 1197.64, 0.00310665/step Wall: 1197.64, 0.00310664/step, 0.106627 hours remaining, 237.941406 MB of memory in use. ENERGY: 376440 3992.7487 20438.0831 14730.3582 270.0500 -202934.1520 2656.1859 121.6305 0.0000 52163.5667 -108561.5289 299.7847 -160725.0956 -108205.1509 299.4181 -164.9001 -134.3489 765260.8632 -15.1431 -14.9225 PRESSURE: 376480 244.194 214.837 -25.5231 238.468 25.6218 107.095 -132.881 138.53 -224.424 GPRESSURE: 376480 258.594 177.189 5.18927 230.056 59.0758 104.99 -153.253 283.998 -198.581 PRESSAVG: 376480 -47.3441 -38.2634 165.343 6.79618 22.4955 30.6745 13.9674 80.1234 7.32839 GPRESSAVG: 376480 -43.8507 -42.9287 165.632 21.3177 18 21.9381 12.9969 83.5717 8.54161 TIMING: 376480 CPU: 1197.77, 0.00312654/step Wall: 1197.77, 0.00312655/step, 0.107275 hours remaining, 237.941406 MB of memory in use. ENERGY: 376480 4000.4743 20513.0413 14709.3259 261.0316 -203005.8237 3021.5006 125.5275 0.0000 51864.8426 -108510.0798 298.0680 -160374.9224 -108148.5993 299.9864 15.1306 39.6963 764783.6161 -5.8401 -5.7697 PRESSURE: 376520 -8.05624 28.0958 0.250828 10.4417 -121.428 172.443 -16.0392 155.348 1.17146 GPRESSURE: 376520 98.5902 -71.9594 17.9143 48.313 -141.034 141.035 -9.42277 189.31 -13.2912 PRESSAVG: 376520 122.931 25.2936 -51.6073 31.2298 -67.3016 102.114 -103.994 97.521 -48.1285 GPRESSAVG: 376520 125.121 30.8274 -56.1254 17.992 -68.9679 99.9304 -108.493 103.434 -49.041 TIMING: 376520 CPU: 1197.89, 0.00315999/step Wall: 1197.89, 0.00315999/step, 0.108388 hours remaining, 237.941406 MB of memory in use. ENERGY: 376520 4061.9345 20430.1930 14676.0916 247.2276 -203321.1509 3268.3640 118.1538 0.0000 51997.7554 -108521.4310 298.8318 -160519.1864 -108154.4057 298.9638 -42.7709 -18.5784 764365.5036 2.5002 2.3708 PRESSURE: 376560 298.302 209.068 12.8681 141.294 -88.4414 307.563 47.1352 251.323 82.967 GPRESSURE: 376560 260.919 296.188 -7.59384 99.5984 -41.198 320.517 5.28095 127.684 144.238 PRESSAVG: 376560 70.5079 -21.7317 -169.029 -66.5893 28.0241 168.011 -159.53 134.917 -72.9607 GPRESSAVG: 376560 68.8723 -18.7895 -161.033 -62.9618 29.8044 165.7 -154.974 127.874 -73.0681 TIMING: 376560 CPU: 1198.02, 0.00312697/step Wall: 1198.02, 0.00312697/step, 0.10722 hours remaining, 237.941406 MB of memory in use. ENERGY: 376560 3923.6007 20591.5271 14655.9589 241.7099 -202857.7010 2838.5980 114.8032 0.0000 51964.9299 -108526.5734 298.6432 -160491.5033 -108163.4508 298.6673 97.6091 121.3198 764419.6935 8.5238 8.5362 PRESSURE: 376600 -227.556 55.4314 -51.9788 -25.2663 51.5827 76.6083 36.3936 -89.9719 285.062 GPRESSURE: 376600 -158.246 28.8635 -86.9178 5.49096 38.5783 -25.4233 102.231 -19.4834 323.364 PRESSAVG: 376600 -55.9987 53.9575 -87.3243 -28.992 -10.3873 145.234 -21.9994 24.2199 89.1962 GPRESSAVG: 376600 -58.4936 52.7127 -90.359 -25.7673 -3.83306 148.691 -20.7504 26.4407 84.7764 TIMING: 376600 CPU: 1198.14, 0.00311425/step Wall: 1198.14, 0.00311425/step, 0.10675 hours remaining, 237.941406 MB of memory in use. ENERGY: 376600 3998.2253 20479.6560 14637.7977 255.4723 -203342.3477 3109.5761 117.4889 0.0000 52215.2835 -108528.8479 300.0820 -160744.1314 -108159.4458 299.4241 36.3629 67.8988 764003.2179 7.6034 7.4832 PRESSURE: 376640 -215.241 -57.2359 56.157 -88.6329 -205.048 48.543 68.7108 -130.057 -260.715 GPRESSURE: 376640 -226.025 11.4803 25.5006 -134.11 -159.364 179.708 -55.2617 -149.988 -241.853 PRESSAVG: 376640 -27.7278 37.8625 15.1713 -16.5495 111.456 118.548 63.4284 -53.5801 44.9618 GPRESSAVG: 376640 -21.9989 36.5023 18.1865 -21.1537 104.158 113.987 53.7961 -43.2205 45.6339 TIMING: 376640 CPU: 1198.27, 0.00312471/step Wall: 1198.27, 0.00312471/step, 0.107074 hours remaining, 237.941406 MB of memory in use. ENERGY: 376640 3980.7041 20536.6509 14660.9506 235.9236 -202928.4501 2959.9615 111.4770 0.0000 52025.2085 -108417.5739 298.9896 -160442.7825 -108060.6505 299.5482 -227.0015 -209.0805 766313.9385 42.8967 42.5977 PRESSURE: 376680 -137.421 -176.272 190.341 -162.073 1.11809 22.55 102.391 -117.008 -200.241 GPRESSURE: 376680 -54.2228 -134.357 141.047 -189.894 52.9149 60.3139 72.6513 -311.022 -241.001 PRESSAVG: 376680 -151.937 -14.1287 -29.35 -26.9584 29.3641 87.2275 -64.839 -81.9938 -38.5111 GPRESSAVG: 376680 -160.147 -15.5639 -30.6907 -23.8155 34.2753 90.9523 -61.7825 -94.1084 -34.2703 TIMING: 376680 CPU: 1198.39, 0.0031204/step Wall: 1198.39, 0.0031204/step, 0.106891 hours remaining, 237.941406 MB of memory in use. ENERGY: 376680 3995.3973 20442.3542 14667.3721 233.4820 -203181.6224 3148.2310 114.4236 0.0000 52148.0495 -108432.3126 299.6956 -160580.3621 -108057.4031 299.0759 -112.1812 -80.7697 766337.4130 -53.6946 -53.3807 PRESSURE: 376720 -74.5533 71.9183 256.142 87.1321 86.3072 150.981 140.71 55.2435 231.166 GPRESSURE: 376720 -58.3872 8.1782 269.131 136.254 68.0517 116.837 134.932 9.56339 318.713 PRESSAVG: 376720 13.2643 -2.57139 147.02 18.3217 25.9502 97.6602 36.3969 -20.0156 18.7026 GPRESSAVG: 376720 15.5368 -1.06231 149.833 17.1056 21.8419 101.358 42.9452 -14.1268 19.7443 TIMING: 376720 CPU: 1198.52, 0.00312998/step Wall: 1198.52, 0.00312998/step, 0.107185 hours remaining, 237.941406 MB of memory in use. ENERGY: 376720 3950.9443 20423.7077 14702.5373 255.0510 -203309.1243 3434.1857 123.1015 0.0000 52002.5660 -108417.0309 298.8595 -160419.5968 -108053.8051 299.1478 80.9734 109.4592 766406.7220 19.3057 19.0410 PRESSURE: 376760 -86.5766 -203.779 143.976 -201.02 2.3619 135.849 26.5665 107.974 -133.152 GPRESSURE: 376760 -3.20578 -148.32 76.0524 -155.509 -1.40468 113.999 73.1436 129.907 -111.735 PRESSAVG: 376760 -37.3164 -25.233 111.915 -8.30846 71.439 136.616 -14.3182 78.4313 54.6225 GPRESSAVG: 376760 -38.4197 -23.2969 103.459 -16.7543 77.1796 126.11 -30.1007 85.2105 51.3902 TIMING: 376760 CPU: 1198.64, 0.00312334/step Wall: 1198.64, 0.00312334/step, 0.106922 hours remaining, 237.941406 MB of memory in use. ENERGY: 376760 4023.4711 20731.7394 14633.9002 234.5389 -202866.8291 2960.5662 117.4973 0.0000 51708.4047 -108456.7113 297.1689 -160165.1160 -108103.2908 299.4957 -72.4555 -38.7819 766855.6564 29.5817 30.0500 PRESSURE: 376800 109.348 -153.118 345.086 -184.787 74.0607 -155.965 303.46 -167.113 -207.197 GPRESSURE: 376800 120.568 -171.548 337.236 -176.879 71.3956 -154.273 180.113 -223.681 -125.727 PRESSAVG: 376800 73.6297 -7.03219 71.4429 -29.5397 -95.1532 9.43521 -4.06361 -9.4279 11.1989 GPRESSAVG: 376800 74.2943 -12.6848 79.0934 -15.2537 -94.7644 12.9665 8.22512 -24.1556 10.7189 TIMING: 376800 CPU: 1198.77, 0.00316373/step Wall: 1198.77, 0.00316372/step, 0.10827 hours remaining, 237.941406 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: 376800 3909.6398 20669.4593 14622.8404 251.7606 -202978.4759 2913.9818 120.1138 0.0000 52022.1482 -108468.5319 298.9720 -160490.6801 -108109.1114 299.0115 -7.9296 22.0789 765864.1867 -3.4416 -3.2504 PRESSURE: 376840 367.158 25.7385 -197.685 -28.4819 21.1019 178.016 -205.389 206.846 219.838 GPRESSURE: 376840 351.779 79.6482 -183.531 -142.909 136.557 106.862 -33.9072 205.869 207.319 PRESSAVG: 376840 -73.7804 14.7987 67.7985 -31.9172 101.172 34.1399 51.6611 47.3214 11.4467 GPRESSAVG: 376840 -74.6352 14.7433 62.2627 -36.7428 103.951 37.9814 54.8108 50.7221 9.51126 TIMING: 376840 CPU: 1198.89, 0.00313287/step Wall: 1198.89, 0.00313287/step, 0.107179 hours remaining, 237.941406 MB of memory in use. ENERGY: 376840 3989.0533 20396.9183 14640.3522 256.8902 -203139.5978 3099.4719 108.7335 0.0000 52147.4025 -108500.7759 299.6918 -160648.1784 -108143.7097 299.5208 202.6995 231.8849 764107.1964 12.9460 12.9425 PRESSURE: 376880 -295.56 30.7994 -1.23616 -74.0537 152.001 -2.14371 -0.893967 -1.1461 -469.836 GPRESSURE: 376880 -263.728 38.2147 36.5846 -148.13 128.476 -24.4452 -18.9989 104.907 -384.965 PRESSAVG: 376880 -91.1614 57.9539 -4.6548 -21.9116 61.7409 -21.7187 -6.40287 -4.44433 -107.947 GPRESSAVG: 376880 -92.6878 61.4841 -1.33124 -24.3836 58.2464 -19.0196 -9.38106 -2.57748 -102.831 TIMING: 376880 CPU: 1199.02, 0.00310878/step Wall: 1199.02, 0.00310877/step, 0.10632 hours remaining, 237.941406 MB of memory in use. ENERGY: 376880 3977.5050 20511.2969 14596.7084 239.5605 -202703.2811 2672.7426 120.4188 0.0000 52131.5401 -108453.5087 299.6007 -160585.0489 -108083.9563 299.2274 -204.4647 -173.4056 766735.8184 -45.7891 -45.7573 PRESSURE: 376920 -5.44309 -36.2978 -202.086 -122.302 86.2639 385.068 -227.58 333.194 -128.7 GPRESSURE: 376920 -25.474 -74.1165 -115.633 -43.6166 122.281 491.671 -197.071 235.953 -67.6616 PRESSAVG: 376920 -49.4377 128.738 48.2352 31.08 75.362 128.02 40.1654 92.5085 27.8034 GPRESSAVG: 376920 -44.7993 125.873 51.2596 30.8152 73.9886 128.031 34.841 94.3533 23.4563 TIMING: 376920 CPU: 1199.14, 0.00312238/step Wall: 1199.14, 0.00312238/step, 0.106751 hours remaining, 237.941406 MB of memory in use. ENERGY: 376920 3978.0290 20397.4972 14586.4929 266.7363 -203073.3746 3351.6986 116.2983 0.0000 52015.8524 -108360.7699 298.9358 -160376.6223 -107992.7754 299.4686 -15.9598 9.7152 766248.3964 17.9092 17.5485 PRESSURE: 376960 -2.67163 -35.8649 183.332 -106.554 -36.9544 -123.01 164.366 -184.08 -458.38 GPRESSURE: 376960 45.4111 -44.0445 125.467 -253.169 -28.2193 -55.619 181.905 -86.8906 -426.132 PRESSAVG: 376960 95.7199 62.9593 -6.52958 -20.9019 91.6872 139.407 -29.5721 83.8031 7.66186 GPRESSAVG: 376960 99.4308 69.4993 -11.9465 -14.4229 86.9336 138.933 -24.1752 79.8009 10.2547 TIMING: 376960 CPU: 1199.27, 0.00310426/step Wall: 1199.27, 0.00310426/step, 0.106097 hours remaining, 237.941406 MB of memory in use. ENERGY: 376960 3986.0642 20393.1308 14613.9523 248.9726 -203014.2023 3112.4292 110.7505 0.0000 52121.9431 -108426.9597 299.5455 -160548.9028 -108057.2383 299.5080 -166.0019 -136.3134 767097.4293 65.0230 65.5397 PRESSURE: 377000 -387.691 -2.1627 -24.0053 13.2691 -96.6665 -63.2122 -93.0892 -151.712 29.8416 GPRESSURE: 377000 -277.387 -49.3565 -7.3703 -20.0555 -123.928 -55.9822 -0.74976 -155.766 8.14374 PRESSAVG: 377000 -87.2313 67.9132 9.80409 44.9011 7.97128 17.9019 -23.2367 -67.5054 79.1256 GPRESSAVG: 377000 -86.6051 51.958 6.94268 35.7431 11.4036 17.9706 -26.1325 -70.8866 73.94 TIMING: 377000 CPU: 1199.39, 0.00315057/step Wall: 1199.39, 0.00315057/step, 0.107644 hours remaining, 237.941406 MB of memory in use. ENERGY: 377000 4020.5693 20652.7535 14647.4058 247.0580 -203023.0390 2937.5894 118.1611 0.0000 52003.9332 -108395.5687 298.8673 -160399.5019 -108028.3794 298.9861 -151.5052 -131.0570 766489.4454 -0.0448 -0.4205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 377000 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: 377040 -68.4543 -124.401 -76.1517 -86.5646 125.82 231.958 -200.199 186.295 -72.5696 GPRESSURE: 377040 26.727 35.6723 -88.7043 -82.9444 102.67 167.124 -245.695 200.162 -49.7728 PRESSAVG: 377040 6.10365 5.1513 18.0599 33.258 22.0102 67.5895 -80.7655 1.63391 -99.2444 GPRESSAVG: 377040 1.59963 29.045 30.0253 32.7913 22.8836 63.9264 -87.2795 -6.5832 -91.5134 TIMING: 377040 CPU: 1199.61, 0.0052979/step Wall: 1199.61, 0.0052979/step, 0.180953 hours remaining, 237.941406 MB of memory in use. ENERGY: 377040 3933.5571 20556.4578 14676.3097 249.8463 -202926.9882 2997.3417 112.1204 0.0000 52083.7033 -108317.6519 299.3258 -160401.3552 -107958.7858 299.2049 -5.0678 26.5415 765215.0229 -23.7102 -22.3434 PRESSURE: 377080 241.662 56.2053 70.9153 58.4486 102.385 -116.314 -34.0959 -120.424 -209.033 GPRESSURE: 377080 260.289 4.46212 160.188 53.428 105.417 6.63799 -70.6399 -173.506 -166.567 PRESSAVG: 377080 -30.9183 -7.4664 53.4412 21.2408 28.9191 16.3276 -70.0568 -6.22221 55.7341 GPRESSAVG: 377080 -28.934 -34.5932 39.3139 31.9769 28.724 22.6834 -68.2925 -4.11275 54.4763 TIMING: 377080 CPU: 1199.73, 0.00313804/step Wall: 1199.73, 0.00313804/step, 0.107147 hours remaining, 237.941406 MB of memory in use. ENERGY: 377080 3962.7604 20619.0442 14704.3395 251.0944 -203285.9298 3262.1018 113.2301 0.0000 51989.2367 -108384.1227 298.7829 -160373.3593 -108031.8246 299.5920 45.0048 66.3797 765109.3368 17.9116 18.0888 PRESSURE: 377120 -256.677 35.118 101.335 -44.6681 46.7128 224.145 63.4814 225.512 -129.896 GPRESSURE: 377120 -185.304 126.095 84.1986 52.7661 127.191 198.146 104.499 204.276 -198.112 PRESSAVG: 377120 -89.4664 -43.3102 -3.76727 -80.1278 98.5654 43.7457 -77.0416 31.2507 -7.30351 GPRESSAVG: 377120 -94.7365 -22.6416 1.6456 -78.2313 106.765 33.1549 -67.3167 44.4417 -9.32766 TIMING: 377120 CPU: 1199.86, 0.00311724/step Wall: 1199.86, 0.00311724/step, 0.106402 hours remaining, 237.941406 MB of memory in use. ENERGY: 377120 3991.5063 20424.1066 14687.1726 256.6656 -203110.9369 3036.6256 118.9053 0.0000 52168.0828 -108427.8721 299.8107 -160595.9549 -108062.9321 298.8209 -113.2865 -85.4087 766496.0718 0.5985 0.9003 PRESSURE: 377160 -124.491 31.0501 -2.40585 -53.6957 6.92166 34.8821 56.9461 8.98614 51.2877 GPRESSURE: 377160 -162.363 -95.8834 -30.6712 17.9953 77.8651 115.047 -12.5192 123.65 87.2217 PRESSAVG: 377160 -85.5875 114.809 -4.14535 25.8385 39.6199 71.7474 3.7503 70.0772 32.9223 GPRESSAVG: 377160 -79.7781 96.0181 -3.8805 17.2921 33.5998 72.4515 -8.73105 73.5779 33.2785 TIMING: 377160 CPU: 1199.98, 0.00311513/step Wall: 1199.98, 0.00311513/step, 0.106295 hours remaining, 237.941406 MB of memory in use. ENERGY: 377160 3965.5573 20648.5209 14688.9505 253.1415 -203345.5279 3244.6590 127.6150 0.0000 51883.0946 -108533.9891 298.1729 -160417.0837 -108168.4401 298.8603 -22.0940 0.9079 766245.6969 -4.3484 -4.2999 PRESSURE: 377200 -94.557 51.6976 -303.549 4.19183 -29.9562 92.6428 -243.077 -36.5825 -203.874 GPRESSURE: 377200 9.04234 90.0801 -238.135 36.218 -121.603 90.9023 -183.76 -71.8081 -118.965 PRESSAVG: 377200 47.4208 75.9827 -120.636 3.19219 51.1471 95.5249 -50.6936 20.319 -17.2732 GPRESSAVG: 377200 44.8832 97.2492 -120.11 0.546065 49.8226 97.3815 -41.5592 8.71362 -14.5844 TIMING: 377200 CPU: 1200.1, 0.00311964/step Wall: 1200.1, 0.00311964/step, 0.106414 hours remaining, 237.941406 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: 377200 3981.5934 20532.2454 14596.9071 237.1578 -203282.2740 3072.2020 124.8634 0.0000 52210.0623 -108527.2426 300.0519 -160737.3049 -108159.8571 299.6216 -109.4625 -77.1751 766134.5596 27.0983 26.7071 PRESSURE: 377240 -24.3084 90.7698 130.585 100.563 181.379 166.801 120.035 53.4776 -186.762 GPRESSURE: 377240 -22.7295 39.5066 122.878 46.9641 198.203 149.37 18.9557 -10.2714 -127.145 PRESSAVG: 377240 -116.195 -4.32886 -14.7633 -17.5902 147.357 120.499 13.3127 -11.8421 -31.7761 GPRESSAVG: 377240 -116.147 -27.294 -18.5874 -3.78654 152.927 123.374 2.99733 -11.7719 -35.7526 TIMING: 377240 CPU: 1200.23, 0.0031028/step Wall: 1200.23, 0.0031028/step, 0.105805 hours remaining, 237.941406 MB of memory in use. ENERGY: 377240 3996.5163 20643.4285 14607.9167 249.4737 -203033.0021 2806.0903 110.3961 0.0000 52011.3731 -108607.8073 298.9101 -160619.1805 -108247.7485 299.0395 -9.8973 16.1093 765703.1031 -0.2047 0.3424 PRESSURE: 377280 -172.359 -35.3513 -156.832 -29.2344 247.896 281.37 -223.097 189.839 77.7789 GPRESSURE: 377280 -169.893 -2.94182 -59.5921 -50.2656 316.262 292.564 -151.045 138.097 82.8197 PRESSAVG: 377280 -20.2439 -36.2181 75.0434 -29.6166 178.5 29.9418 34.0307 -66.8725 -22.2646 GPRESSAVG: 377280 -22.0157 -30.5551 74.813 -37.3462 180.258 25.5874 45.4615 -73.8824 -21.2879 TIMING: 377280 CPU: 1200.35, 0.00312884/step Wall: 1200.35, 0.00312885/step, 0.106659 hours remaining, 237.941406 MB of memory in use. ENERGY: 377280 3963.0171 20607.9364 14669.4087 253.4940 -203621.5862 3287.1625 113.7327 0.0000 52208.7520 -108518.0827 300.0444 -160726.8347 -108159.1559 299.7812 51.1056 76.3962 763605.6622 45.3307 45.6514 PRESSURE: 377320 -73.1278 -28.053 236.044 61.0683 -480.7 196.227 212.047 128.766 -164.179 GPRESSURE: 377320 -58.8879 -22.8611 220.214 86.1872 -420.09 260.761 113.962 63.1385 -155.441 PRESSAVG: 377320 -134.111 -95.586 95.6684 -44.642 11.8262 71.2497 39.0564 -14.4444 4.96853 GPRESSAVG: 377320 -128.388 -98.1828 100.251 -47.721 7.38463 76.4357 37.4953 2.81801 4.585 TIMING: 377320 CPU: 1200.48, 0.0031475/step Wall: 1200.48, 0.0031475/step, 0.10726 hours remaining, 237.941406 MB of memory in use. ENERGY: 377320 3982.6222 20559.1519 14649.7105 257.2062 -203145.0564 3032.5008 119.2220 0.0000 52130.7630 -108413.8799 299.5962 -160544.6429 -108048.5469 299.5124 -239.3355 -211.4730 764334.9496 -39.1056 -38.8060 PRESSURE: 377360 102.676 -139.855 -38.3357 -45.7806 93.0777 -80.8287 -6.02312 -112.416 -88.6623 GPRESSURE: 377360 162.155 -123.503 79.6434 -85.5367 106.542 -159.663 -81.5605 -83.1195 -82.5986 PRESSAVG: 377360 35.7883 -136.85 25.681 -42.8283 -44.4515 50.0871 32.7942 1.13208 70.2896 GPRESSAVG: 377360 30.9796 -122.823 19.8126 -37.6057 -45.1501 44.9613 39.6872 -12.9031 75.1279 TIMING: 377360 CPU: 1200.61, 0.00313483/step Wall: 1200.61, 0.00313483/step, 0.106793 hours remaining, 237.941406 MB of memory in use. ENERGY: 377360 3967.3518 20643.8139 14584.4287 255.4733 -203404.7679 3147.9083 125.0566 0.0000 52219.6486 -108461.0867 300.1070 -160680.7353 -108093.6543 299.8609 35.6972 62.0329 764213.8296 20.5421 20.3192 PRESSURE: 377400 -75.3106 127.737 19.1865 177.588 202.724 88.3406 73.1851 65.1992 -198.282 GPRESSURE: 377400 2.30472 118.575 26.7851 110.866 221.647 205.48 47.8584 23.0307 -226.487 PRESSAVG: 377400 30.1651 -40.3649 -2.31716 36.7522 61.3316 -36.7526 51.7159 -58.0356 66.205 GPRESSAVG: 377400 33.4976 -49.3715 4.49454 30.3743 61.1216 -33.8107 39.4012 -50.0642 63.5167 TIMING: 377400 CPU: 1200.73, 0.00310234/step Wall: 1200.73, 0.00310234/step, 0.105652 hours remaining, 237.941406 MB of memory in use. ENERGY: 377400 3983.2731 20608.8792 14636.3063 263.2202 -203164.6500 3008.8287 128.5012 0.0000 52042.2245 -108493.4169 299.0874 -160535.6414 -108127.2992 299.8537 -23.6228 -0.8452 764215.4001 52.5672 52.7120 PRESSURE: 377440 -13.3792 -37.4936 -52.9719 -70.9708 7.77189 -80.1793 -47.8967 -70.7724 325.585 GPRESSURE: 377440 -0.462659 -108.253 -9.27305 -102.978 76.2571 -74.534 70.017 -112.696 327.49 PRESSAVG: 377440 -36.255 32.2455 -72.8007 36.5745 59.5825 -66.2396 -42.8273 -72.1354 -81.1424 GPRESSAVG: 377440 -37.997 30.4481 -77.6022 31.0148 62.6435 -71.6108 -36.9612 -73.9742 -80.9169 TIMING: 377440 CPU: 1200.85, 0.00311758/step Wall: 1200.85, 0.00311758/step, 0.106136 hours remaining, 237.941406 MB of memory in use. ENERGY: 377440 4069.3331 20590.9203 14660.4151 232.1211 -203072.2143 2832.9895 126.2585 0.0000 52063.1158 -108497.0609 299.2074 -160560.1767 -108132.3439 300.2055 106.6591 134.4282 763532.4377 -19.2716 -18.7568 PRESSURE: 377480 61.1646 51.6857 17.858 -9.82434 -84.938 -1.53563 12.7501 49.4433 -91.9499 GPRESSURE: 377480 147.127 80.2372 70.504 11.9477 -96.6179 5.92127 -73.1063 16.48 -91.444 PRESSAVG: 377480 15.9526 -81.4179 -34.2899 -134.286 93.3447 7.07159 -33.8568 24.713 -1.80343 GPRESSAVG: 377480 12.4199 -83.2786 -30.6534 -128.669 90.4462 13.2805 -37.0751 24.6937 3.83314 TIMING: 377480 CPU: 1200.98, 0.0031284/step Wall: 1200.98, 0.0031284/step, 0.10647 hours remaining, 237.941406 MB of memory in use. ENERGY: 377480 3993.9712 20643.0540 14659.2460 254.8290 -203346.7527 3078.0421 109.0361 0.0000 52160.8762 -108447.6981 299.7693 -160608.5743 -108088.2337 300.3649 -38.5745 -13.6451 763514.5858 35.8313 35.5664 PRESSURE: 377520 -52.3639 -215.254 -105.295 -295.877 86.692 63.0655 -89.311 162.637 -108.89 GPRESSURE: 377520 -63.1965 -209.7 -50.2023 -287.646 207.254 124.197 -63.9581 189.303 -146.505 PRESSAVG: 377520 -24.1644 -70.7129 6.22368 -151.065 176.369 -2.72325 4.65001 68.8982 -2.47453 GPRESSAVG: 377520 -19.9832 -68.6651 3.74802 -151.562 179.029 -0.128847 10.4809 74.154 -7.70626 TIMING: 377520 CPU: 1201.11, 0.00316589/step Wall: 1201.11, 0.00316589/step, 0.107711 hours remaining, 237.941406 MB of memory in use. ENERGY: 377520 3940.2509 20526.3152 14636.6421 256.5138 -202775.8292 2601.5410 116.6177 0.0000 52198.1490 -108499.7995 299.9835 -160697.9485 -108126.1432 299.4696 -24.8540 -0.8158 764427.0949 49.9101 50.4464 PRESSURE: 377560 -340.753 151.449 -203.067 95.035 6.23039 6.27934 -141.787 99.9677 -441.852 GPRESSURE: 377560 -196.072 135.688 -150.642 88.2947 -35.376 99.0594 -112.357 119.599 -469.134 PRESSAVG: 377560 -121.223 22.4175 -174.711 -47.3873 0.198207 12.7452 -128.876 118.542 -0.392286 GPRESSAVG: 377560 -128.831 23.1955 -171.382 -51.6094 3.5581 11.1234 -131.18 119.011 2.08719 TIMING: 377560 CPU: 1201.23, 0.00313126/step Wall: 1201.23, 0.00313126/step, 0.106498 hours remaining, 237.941406 MB of memory in use. ENERGY: 377560 4003.1763 20509.3412 14674.4921 249.9249 -203262.5474 2904.4114 123.0630 0.0000 52178.1724 -108619.9660 299.8687 -160798.1385 -108253.8190 298.4558 -258.7914 -233.5273 764553.6482 -40.4724 -41.0618 PRESSURE: 377600 -0.340204 -28.3834 -85.6294 -75.9012 -57.9073 125.209 -85.451 157.38 -130.694 GPRESSURE: 377600 -113.504 -86.258 -50.8447 -31.0774 34.9204 147.201 -104.252 95.6197 -19.3199 PRESSAVG: 377600 -120.746 -0.434508 -0.743712 -55.8191 199.731 129.69 30.2069 185.702 13.7983 GPRESSAVG: 377600 -110.965 0.904712 -5.7703 -49.2362 190.975 127.653 34.5251 178.159 15.1482 TIMING: 377600 CPU: 1201.36, 0.00314069/step Wall: 1201.36, 0.0031407/step, 0.106784 hours remaining, 237.941406 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: 377600 3968.6483 20606.1833 14692.4772 251.8035 -203277.7894 3173.4737 117.5639 0.0000 52000.5625 -108467.0769 298.8479 -160467.6394 -108115.0965 299.3328 -62.9804 -32.6346 763975.0009 30.9277 31.7194 PRESSURE: 377640 94.0282 -93.8597 279.908 -147.278 32.2543 89.3182 290.933 123.781 153.081 GPRESSURE: 377640 118.032 -97.0012 238.061 -126.861 73.3136 44.1859 164.525 84.8413 154.388 PRESSAVG: 377640 5.66205 111.676 48.1413 62.278 13.6022 -85.0733 55.0413 -41.8212 28.9467 GPRESSAVG: 377640 -0.91644 109.201 48.8988 67.5327 23.6532 -88.5291 56.1179 -35.196 23.2512 TIMING: 377640 CPU: 1201.48, 0.00312078/step Wall: 1201.48, 0.00312078/step, 0.106072 hours remaining, 237.941406 MB of memory in use. ENERGY: 377640 3929.3644 20500.4127 14693.0787 250.0016 -203361.3446 3164.0077 115.5867 0.0000 52272.0089 -108436.8839 300.4080 -160708.8928 -108066.4073 299.4891 93.1212 115.2445 764098.6376 16.0703 15.3293 PRESSURE: 377680 -94.8422 174.825 -75.5099 130.781 -89.5216 115.923 -45.1453 116.728 -452.382 GPRESSURE: 377680 -106.095 156.186 -13.739 84.0977 -84.1627 165.7 9.84298 244.124 -358.155 PRESSAVG: 377680 3.86923 -33.8174 81.8158 -84.8946 57.0671 167.737 103.452 186.259 -59.3055 GPRESSAVG: 377680 7.88567 -29.6903 84.1424 -94.1138 50.8905 177.381 107.223 183.479 -54.9079 TIMING: 377680 CPU: 1201.61, 0.00315805/step Wall: 1201.61, 0.00315805/step, 0.107304 hours remaining, 237.941406 MB of memory in use. ENERGY: 377680 3935.6536 20700.9429 14650.9155 253.3183 -202992.6708 2881.7018 117.4679 0.0000 51966.0620 -108486.6088 298.6497 -160452.6708 -108134.1966 300.0181 -212.2486 -182.8043 765454.4920 0.5436 1.2894 PRESSURE: 377720 -176.686 5.0572 51.3694 -7.34861 108.572 120.165 110.012 38.5489 359.23 GPRESSURE: 377720 -57.7895 39.3376 133.09 -95.2741 84.0815 98.4835 -129.851 1.40459 330.898 PRESSAVG: 377720 -28.9728 -109.314 52.5224 -134.961 -12.3417 4.47089 99.1747 -50.7354 59.9853 GPRESSAVG: 377720 -31.4708 -107.017 54.2138 -127.911 -6.53968 0.551986 76.9817 -50.6978 55.3428 TIMING: 377720 CPU: 1201.73, 0.00313521/step Wall: 1201.73, 0.0031352/step, 0.106492 hours remaining, 237.941406 MB of memory in use. ENERGY: 377720 3983.7798 20565.5598 14736.4831 243.5045 -203329.7110 3202.8978 121.1654 0.0000 51941.9830 -108534.3376 298.5113 -160476.3206 -108182.1078 299.0486 97.0385 119.0634 764356.7384 6.2236 5.7775 PRESSURE: 377760 29.1436 125.775 -233.045 110.662 261.454 247.501 -173.765 160.443 -0.106636 GPRESSURE: 377760 102.674 62.028 -223.664 114.267 234.782 321.188 -39.1255 13.9268 51.7596 PRESSAVG: 377760 -21.6226 27.6141 -56.9552 21.7237 110.805 146.711 3.689 70.5866 -74.4277 GPRESSAVG: 377760 -17.0828 24.3366 -51.157 16.4747 105.145 149.702 27.3876 68.7925 -70.9422 TIMING: 377760 CPU: 1201.86, 0.00313158/step Wall: 1201.86, 0.00313159/step, 0.106335 hours remaining, 237.941406 MB of memory in use. ENERGY: 377760 3918.0593 20505.4224 14704.3323 252.0760 -203432.4643 3190.3159 119.0786 0.0000 52219.0260 -108524.1538 300.1035 -160743.1798 -108159.8376 300.0579 96.8303 129.7386 764551.5898 4.9183 5.7067 PRESSURE: 377800 399.301 -64.5763 -90.9846 -90.6665 4.91478 133.844 -19.4714 43.9616 253.641 GPRESSURE: 377800 299.948 -158.95 -134.934 -61.2988 127.039 65.7844 -56.1738 4.4384 298.089 PRESSAVG: 377800 -47.5488 62.0151 -103.783 41.1621 -115.282 83.7952 -33.2363 -17.5867 73.6261 GPRESSAVG: 377800 -51.8176 59.9693 -104.449 40.7081 -110.81 76.1138 -42.6893 -17.2097 71.9395 TIMING: 377800 CPU: 1201.98, 0.00312866/step Wall: 1201.98, 0.00312866/step, 0.106201 hours remaining, 237.941406 MB of memory in use. ENERGY: 377800 3954.6544 20528.1276 14720.8932 275.0537 -203190.0559 3141.9605 96.6096 0.0000 51866.7561 -108606.0007 298.0790 -160472.7569 -108250.2657 298.8252 219.2856 241.6920 764283.9206 -29.7350 -30.2295 PRESSURE: 377840 157.309 125.239 -100.878 70.432 -11.3563 41.2548 -55.6038 -2.50327 38.7232 GPRESSURE: 377840 187.807 99.069 -109.037 24.6289 -13 57.4293 -180.03 54.3 109.413 PRESSAVG: 377840 -41.7087 25.347 -82.1572 -23.5665 41.8109 145.404 -22.2242 101.792 -82.8101 GPRESSAVG: 377840 -41.2146 24.8896 -88.2626 -27.0269 39.5644 142.027 -28.6394 102.955 -82.3217 TIMING: 377840 CPU: 1202.11, 0.00312368/step Wall: 1202.11, 0.00312367/step, 0.105997 hours remaining, 237.941406 MB of memory in use. ENERGY: 377840 3927.3190 20521.4544 14672.9081 262.7135 -202990.0742 2900.0825 114.2075 0.0000 52105.4960 -108485.8933 299.4510 -160591.3893 -108122.2349 299.0592 61.5586 94.7400 763404.7451 -27.5693 -27.9906 PRESSURE: 377880 -176.025 59.934 -34.5556 31.0788 403.681 97.4267 -67.8682 63.1974 -29.6373 GPRESSURE: 377880 -141.677 76.3682 -18.4715 -34.241 427.007 114.04 -122.167 20.6039 -2.99941 PRESSAVG: 377880 -71.0122 53.9471 -27.6485 17.8491 -2.35995 -5.98807 -21.006 -62.1571 7.86637 GPRESSAVG: 377880 -64.4422 51.4131 -24.4455 14.8014 -0.720455 -1.60417 -13.9344 -46.621 0.836261 TIMING: 377880 CPU: 1202.23, 0.00310464/step Wall: 1202.23, 0.00310464/step, 0.105316 hours remaining, 237.941406 MB of memory in use. ENERGY: 377880 3989.2156 20598.2622 14582.8397 245.3712 -203001.9065 2938.4192 117.6621 0.0000 51988.2341 -108541.9023 298.7771 -160530.1364 -108170.8665 298.8921 66.0060 94.1102 762988.9015 -21.8353 -21.4421 PRESSURE: 377920 -17.1327 67.4025 -105.993 34.1439 -59.064 37.7268 -152.937 16.9528 46.1593 GPRESSURE: 377920 13.4952 18.2967 -166.846 -1.59717 -116.49 109.991 -156.897 80.1584 134.968 PRESSAVG: 377920 51.7542 -57.2381 -2.45417 -88.9104 47.934 53.0902 -42.7178 25.906 -21.9814 GPRESSAVG: 377920 42.0344 -48.6185 -4.46614 -74.7387 44.7184 51.1004 -45.0381 12.8181 -9.44794 TIMING: 377920 CPU: 1202.36, 0.00312617/step Wall: 1202.36, 0.00312617/step, 0.106012 hours remaining, 237.941406 MB of memory in use. ENERGY: 377920 4001.2260 20563.9728 14612.3246 238.7196 -203161.9493 2998.8713 113.6709 0.0000 52054.9193 -108578.2448 299.1603 -160633.1641 -108212.6080 298.8868 -10.0125 10.6578 763428.3522 25.9023 25.7683 PRESSURE: 377960 -562.28 -146.462 -20.3378 -173.942 -296.225 250.49 -34.5829 262.42 -309.976 GPRESSURE: 377960 -458.194 -323.652 3.66271 -114.023 -345.597 174.018 25.5386 253.563 -282.5 PRESSAVG: 377960 66.6376 4.25392 49.7722 -34.2326 17.8613 113.762 24.3314 115.673 37.025 GPRESSAVG: 377960 72.7803 1.80334 51.7036 -45.0953 14.6002 115.161 24.0758 110.668 33.6315 TIMING: 377960 CPU: 1202.48, 0.00314745/step Wall: 1202.48, 0.00314745/step, 0.106698 hours remaining, 237.941406 MB of memory in use. ENERGY: 377960 4065.6193 20745.9938 14570.1851 253.1496 -203453.7386 3031.4910 101.0025 0.0000 52157.4238 -108528.8736 299.7494 -160686.2974 -108174.8854 299.3323 -389.4936 -362.0968 763264.7237 40.5080 40.3373 PRESSURE: 378000 59.175 -217.813 -30.7892 -250.576 60.9302 -29.5923 -64.5258 -13.2988 19.7844 GPRESSURE: 378000 47.6034 -230.845 -30.8239 -81.5086 162.554 15.4899 25.93 60.384 -3.1845 PRESSAVG: 378000 69.847 -71.9796 27.7905 -98.5922 61.999 66.4688 0.504395 76.4211 -9.53126 GPRESSAVG: 378000 63.9445 -60.2898 33.6345 -88.3651 67.5933 67.1852 -10.9878 76.0102 -9.6425 TIMING: 378000 CPU: 1202.61, 0.00319988/step Wall: 1202.61, 0.00319988/step, 0.10844 hours remaining, 237.941406 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: 378000 3954.8901 20538.2939 14671.4988 267.4249 -202937.3703 2933.9678 114.5893 0.0000 51975.0780 -108481.6276 298.7015 -160456.7056 -108113.6659 299.2577 46.6299 68.9910 764267.0595 40.7716 40.6318 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 5.44734 85.9191 46.3926 72.5701 -2.94631 143.272 31.7943 137.589 187.426 GPRESSURE: 378040 74.2431 2.02426 18.2677 -55.9727 46.3403 129.733 36.6555 95.7061 147.028 PRESSAVG: 378040 6.20489 14.9329 12.8715 -1.33404 75.6464 34.4179 -15.3072 37.9951 -75.9258 GPRESSAVG: 378040 11.9863 3.83609 2.61938 -17.7961 72.5365 28.7863 9.61239 42.6552 -76.6817 TIMING: 378040 CPU: 1202.83, 0.00552173/step Wall: 1202.83, 0.00552173/step, 0.187064 hours remaining, 237.941406 MB of memory in use. ENERGY: 378040 3936.0772 20725.1066 14565.0694 271.4711 -202833.1490 2838.1859 116.2337 0.0000 51997.6478 -108383.3573 298.8312 -160381.0051 -108021.6753 299.4217 63.3091 89.2037 764685.8612 1.9752 2.6137 PRESSURE: 378080 104.762 77.1978 -152.589 85.3991 126.304 129.948 -123.144 169.17 -182.955 GPRESSURE: 378080 76.6298 150.592 -152.569 199.453 133.489 129.609 -6.75941 71.1289 -99.0906 PRESSAVG: 378080 17.0192 20.8863 -41.3643 7.90309 -13.6315 159.28 -23.7767 170.542 44.1586 GPRESSAVG: 378080 8.11331 27.0426 -46.4812 14.9653 -8.37009 163.007 -30.3847 171.287 47.1838 TIMING: 378080 CPU: 1202.96, 0.0031071/step Wall: 1202.96, 0.00310711/step, 0.105227 hours remaining, 237.941406 MB of memory in use. ENERGY: 378080 3977.4686 20407.7497 14691.5683 249.5850 -203037.4571 3001.0257 113.6829 0.0000 52196.7677 -108399.6090 299.9755 -160596.3768 -108032.5319 299.4830 16.0368 37.0092 763960.7686 15.8488 15.6424 PRESSURE: 378120 409.823 25.4701 -47.2516 59.5058 361.84 150.069 -56.2625 235.674 -23.8211 GPRESSURE: 378120 528.092 -12.5664 -112.07 171.623 339.192 166.399 -56.4224 336.772 -39.9761 PRESSAVG: 378120 -26.2363 154.739 -69.3044 182.397 -47.4633 136.445 -56.3162 203.561 -36.0171 GPRESSAVG: 378120 -19.7082 152.375 -63.166 187.862 -49.5742 145.211 -57.5837 204.6 -39.1778 TIMING: 378120 CPU: 1203.08, 0.00314648/step Wall: 1203.08, 0.00314648/step, 0.106526 hours remaining, 237.941406 MB of memory in use. ENERGY: 378120 3921.3380 20463.3318 14651.7229 259.5347 -203003.4090 2962.3748 114.7884 0.0000 52150.0793 -108480.2391 299.7072 -160630.3183 -108102.6924 299.4841 249.2809 275.7693 763760.5911 -36.5722 -36.1534 PRESSURE: 378160 -39.0418 -117.029 -38.0805 -68.4962 388.634 -106.25 -102.834 -43.7422 -96.3008 GPRESSURE: 378160 -24.4809 -110.963 -35.2844 -52.6153 393.317 -204.533 -112.589 58.3502 -54.6443 PRESSAVG: 378160 -101.774 -43.2459 41.0266 5.07615 142.575 85.4331 -0.116781 147.609 18.2268 GPRESSAVG: 378160 -97.0953 -52.5365 46.901 8.8521 135.437 78.9979 -16.1602 140.955 19.3254 TIMING: 378160 CPU: 1203.21, 0.00310758/step Wall: 1203.21, 0.00310758/step, 0.105174 hours remaining, 237.941406 MB of memory in use. ENERGY: 378160 3941.5238 20488.9598 14638.3341 246.3281 -203224.5224 2871.1432 118.3883 0.0000 52429.0346 -108490.8105 301.3104 -160919.8451 -108123.2538 299.0809 84.4305 104.7306 763011.3290 19.6757 19.2225 PRESSURE: 378200 -354.847 -133.009 161.281 -141.78 -28.6116 99.4273 60.1493 112.47 84.6789 GPRESSURE: 378200 -221.157 -134.675 198.689 -138.212 -5.18225 112.889 81.9894 130.033 8.25746 PRESSAVG: 378200 24.2811 -29.4825 75.7839 -8.88232 4.5875 63.306 -0.0203273 110.137 -62.2142 GPRESSAVG: 378200 25.0849 -23.0591 67.0497 -19.6627 7.19954 61.078 10.9897 113.939 -64.7222 TIMING: 378200 CPU: 1203.33, 0.00314648/step Wall: 1203.33, 0.00314648/step, 0.106456 hours remaining, 237.941406 MB of memory in use. ENERGY: 378200 3963.0248 20557.8201 14623.8351 272.1895 -203408.4163 2980.3529 118.6378 0.0000 52326.1634 -108566.3927 300.7192 -160892.5561 -108192.3663 299.8717 -99.5933 -72.6940 763040.2522 -11.1152 -10.8126 PRESSURE: 378240 -111.999 -96.7226 -48.5372 -107.399 -325.146 -154.348 -137.094 -168.9 -170.787 GPRESSURE: 378240 -119.664 -23.2798 28.5417 -1.32228 -279.514 -335.083 -178.147 -127.79 -145.023 PRESSAVG: 378240 -33.839 -90.5113 115.954 -107.709 21.8279 -18.2831 9.90644 -29.075 0.606742 GPRESSAVG: 378240 -36.6455 -89.9552 121.529 -102.641 25.6819 -24.0586 13.3276 -23.235 -0.59268 TIMING: 378240 CPU: 1203.46, 0.00311893/step Wall: 1203.46, 0.00311893/step, 0.105489 hours remaining, 237.941406 MB of memory in use. ENERGY: 378240 3991.6543 20343.2781 14647.4606 258.0778 -202969.3719 2899.9481 122.2813 0.0000 52114.9244 -108591.7472 299.5052 -160706.6716 -108224.9960 300.2033 -202.6441 -181.4004 764643.3681 -3.8015 -3.8521 PRESSURE: 378280 34.3398 -63.8697 121.919 -82.9273 261.252 -19.4383 95.2034 -38.1315 -319.386 GPRESSURE: 378280 143.436 -149.722 46.9418 -68.2813 130.732 -21.7446 93.4951 5.18165 -213.388 PRESSAVG: 378280 34.6475 5.72082 42.7827 -8.4142 75.443 -75.3698 -13.5137 -79.87 -19.8366 GPRESSAVG: 378280 37.5584 5.8145 42.5058 -9.99574 74.2602 -69.7926 -12.9649 -91.6048 -21.0863 TIMING: 378280 CPU: 1203.58, 0.00312537/step Wall: 1203.58, 0.00312537/step, 0.105672 hours remaining, 237.941406 MB of memory in use. ENERGY: 378280 3953.7597 20448.2035 14615.8106 245.7832 -203139.8327 3044.4792 118.4446 0.0000 52174.8071 -108538.5448 299.8493 -160713.3519 -108176.1898 299.4262 -7.9315 20.2601 762915.3034 30.0847 30.2441 PRESSURE: 378320 193.19 97.7038 -10.3736 107.905 611.626 72.7044 3.32546 79.8912 -236.373 GPRESSURE: 378320 195.191 103.775 -55.9683 85.4205 671.712 46.7296 33.4586 189.376 -213.548 PRESSAVG: 378320 -103.703 -51.3135 91.142 -52.0523 -33.905 59.8418 87.9727 20.7368 -9.66112 GPRESSAVG: 378320 -109.324 -60.615 86.3334 -48.9323 -38.5663 65.0096 79.9004 25.5565 -0.0180582 TIMING: 378320 CPU: 1203.71, 0.00312933/step Wall: 1203.71, 0.00312933/step, 0.105771 hours remaining, 237.941406 MB of memory in use. ENERGY: 378320 3957.8244 20380.8434 14610.2179 250.6172 -203016.3106 2913.0445 116.9242 0.0000 52227.4566 -108559.3824 300.1519 -160786.8390 -108194.7413 299.1766 189.4809 217.7849 762779.4174 -49.0898 -49.3027 PRESSURE: 378360 129.738 9.40401 -60.7599 10.8188 -353.681 -126.727 -31.9686 -73.1438 53.0734 GPRESSURE: 378360 46.8402 -161.792 -150.778 92.029 -260.227 -94.3389 133.275 -138.415 127.957 PRESSAVG: 378360 -11.9729 2.91834 -62.3483 12.1182 33.8907 -101.574 -34.7803 -57.9008 7.38116 GPRESSAVG: 378360 -13.308 13.0298 -65.0809 8.61581 43.016 -110.079 -20.5214 -48.9333 -0.157361 TIMING: 378360 CPU: 1203.83, 0.00310563/step Wall: 1203.83, 0.00310563/step, 0.104936 hours remaining, 237.941406 MB of memory in use. ENERGY: 378360 3983.1216 20523.3764 14678.6887 266.1704 -202808.0646 2776.6419 117.0200 0.0000 51913.2391 -108549.8066 298.3461 -160463.0456 -108191.6855 298.8260 -56.9563 -28.4766 762681.0899 9.7663 9.8502 PRESSURE: 378400 83.33 -75.634 -81.1356 -133.335 84.9479 -62.6434 -55.8281 17.0144 166.397 GPRESSURE: 378400 161.059 -88.2934 -32.9875 -147.008 81.0824 -71.5859 -216.597 69.3888 160.909 PRESSAVG: 378400 69.0374 -44.0022 -49.858 -72.8463 25.7311 16.7146 -23.9728 91.116 5.54907 GPRESSAVG: 378400 70.2433 -49.767 -47.8315 -67.8772 17.6867 21.5308 -30.0774 86.9116 10.9978 TIMING: 378400 CPU: 1203.96, 0.00313244/step Wall: 1203.96, 0.00313244/step, 0.105807 hours remaining, 237.941406 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: 378400 3948.2293 20469.9976 14719.0154 242.7484 -203207.2160 3011.2739 122.4101 0.0000 52134.6060 -108558.9352 299.6183 -160693.5412 -108193.0703 299.1477 111.5583 134.3502 763656.9751 33.4392 32.9759 PRESSURE: 378440 9.02098 199.417 7.21371 137.136 234.564 -326.269 24.9027 -223.292 -8.1911 GPRESSURE: 378440 -2.01156 95.7766 49.9293 129.93 323.183 -381.013 109.308 -186.953 7.26754 PRESSAVG: 378440 -84.1372 -37.8256 14.1514 -104.605 -7.43107 24.0288 28.8631 104.216 71.355 GPRESSAVG: 378440 -85.6061 -34.1482 18.6536 -105.277 -3.07677 23.1147 19.778 95.1593 69.888 TIMING: 378440 CPU: 1204.08, 0.00313131/step Wall: 1204.08, 0.00313131/step, 0.105734 hours remaining, 237.941406 MB of memory in use. ENERGY: 378440 4015.3415 20648.3089 14739.3092 251.3734 -202944.3030 2877.1812 119.9969 0.0000 51848.4821 -108444.3098 297.9739 -160292.7919 -108092.5256 298.7008 78.4647 109.4795 763789.1017 -6.7378 -6.2650 PRESSURE: 378480 -243.033 -96.0646 42.9855 -153.536 54.7449 177.116 33.7027 218.327 207.405 GPRESSURE: 378480 -112.53 -120.296 92.0034 -149.469 -10.0571 183.063 19.17 278.241 211.416 PRESSAVG: 378480 -105.069 20.2754 51.5008 -41.2988 69.3228 -17.3982 57.0851 80.5803 -52.3617 GPRESSAVG: 378480 -102.323 18.793 59.7187 -42.6697 70.0549 -16.9634 53.5244 93.0809 -57.245 TIMING: 378480 CPU: 1204.21, 0.0031352/step Wall: 1204.21, 0.0031352/step, 0.105831 hours remaining, 237.941406 MB of memory in use. ENERGY: 378480 4010.7009 20614.0643 14714.5157 263.4693 -202838.0710 2667.3335 125.1087 0.0000 52026.4111 -108416.4676 298.9965 -160442.8787 -108060.8303 299.6631 6.3722 29.6096 763997.0732 -29.3694 -29.8376 PRESSURE: 378520 41.1519 -94.7946 49.8055 -107.055 -109.146 -68.1004 39.1581 -61.6529 231.904 GPRESSURE: 378520 33.7194 -139.502 107.435 -2.5184 -1.6 -5.71268 32.8673 -71.5112 206.654 PRESSAVG: 378520 72.9564 3.39421 25.085 -33.2592 -37.1744 31.5251 12.4439 54.7269 -7.06736 GPRESSAVG: 378520 74.5393 -2.35933 9.34075 -26.5598 -41.3041 29.9925 31.4013 48.6114 -3.0249 TIMING: 378520 CPU: 1204.33, 0.00310071/step Wall: 1204.33, 0.00310071/step, 0.104632 hours remaining, 237.941406 MB of memory in use. ENERGY: 378520 4094.0307 20445.3116 14705.7910 259.8972 -203021.3819 2861.7197 121.9716 0.0000 52062.2350 -108470.4250 299.2024 -160532.6600 -108109.2739 299.5431 54.6366 79.5911 763743.2331 9.5715 10.0701 PRESSURE: 378560 -328.8 125.086 158.004 164.346 -30.0177 -155.757 103.878 -224.409 23.0875 GPRESSURE: 378560 -261.402 111.377 113.659 178.037 1.90395 -109.623 127.343 -237.353 -8.41435 PRESSAVG: 378560 49.6766 -31.4602 37.3825 -8.52734 -49.5134 64.8749 4.0765 25.6837 -20.5304 GPRESSAVG: 378560 50.8914 -26.7655 43.5045 -16.2674 -48.5263 71.9199 -6.29573 23.4837 -23.6868 TIMING: 378560 CPU: 1204.46, 0.00312954/step Wall: 1204.46, 0.00312954/step, 0.10557 hours remaining, 237.941406 MB of memory in use. ENERGY: 378560 4015.8393 20628.6553 14687.8954 234.7785 -202813.9004 2776.3283 111.6710 0.0000 51901.2826 -108457.4500 298.2774 -160358.7327 -108100.0917 299.4500 -111.9100 -89.3043 764588.9495 -6.7891 -7.1073 PRESSURE: 378600 56.7174 144.651 -128.282 187.962 -20.9267 146.427 -190.119 80.2728 110.831 GPRESSURE: 378600 47.9495 62.9889 -144.982 93.1103 71.6785 140.036 -124.718 61.7271 116.089 PRESSAVG: 378600 -36.0731 -64.103 11.4126 -25.7016 144.133 87.1168 -49.6726 16.9824 9.45662 GPRESSAVG: 378600 -45.2552 -70.3563 23.691 -24.7637 149.253 84.7776 -57.4066 19.3679 13.5164 TIMING: 378600 CPU: 1204.58, 0.00313199/step Wall: 1204.58, 0.00313199/step, 0.105618 hours remaining, 237.941406 MB of memory in use. ENERGY: 378600 4022.0745 20497.9683 14666.8501 222.8145 -203175.7652 3024.4846 108.5798 0.0000 52108.3116 -108524.6819 299.4672 -160632.9935 -108168.5707 299.4228 48.8741 78.5723 764146.2760 39.1720 39.1715 PRESSURE: 378640 -226.774 -65.4288 -88.4384 2.65333 -261.157 161.336 -213.373 77.9643 -300.23 GPRESSURE: 378640 -208.075 -124.211 -141.27 5.20953 -237.017 237.265 9.38282 27.2358 -283.097 PRESSAVG: 378640 -74.2317 -14.8688 -43.3999 38.7879 -11.7096 -31.6958 -133.397 -109.336 -48.8235 GPRESSAVG: 378640 -71.0141 -15.839 -53.6355 39.3402 -15.7941 -35.7639 -120.566 -107.104 -49.3162 TIMING: 378640 CPU: 1204.71, 0.00309477/step Wall: 1204.71, 0.00309477/step, 0.104328 hours remaining, 237.941406 MB of memory in use. ENERGY: 378640 4017.5690 20593.7012 14595.5972 236.9950 -203190.9142 2936.9628 122.1959 0.0000 52049.2571 -108638.6359 299.1278 -160687.8930 -108272.8942 298.9750 -262.7203 -242.7296 765193.6452 -44.9216 -45.3748 PRESSURE: 378680 -150.699 -28.4669 219.188 10.6274 -12.2201 -66.199 99.476 -114.748 -315.124 GPRESSURE: 378680 -34.4998 28.6294 210.487 62.4159 -38.0009 -157.923 7.00154 -43.3011 -313.22 PRESSAVG: 378680 -29.8879 0.174941 85.8277 64.6379 -37.3281 69.5068 -42.3409 12.9591 0.972566 GPRESSAVG: 378680 -25.354 7.05514 82.8647 68.4448 -39.1118 68.2263 -48.4418 15.8579 -0.898692 TIMING: 378680 CPU: 1204.83, 0.0031424/step Wall: 1204.83, 0.00314239/step, 0.105899 hours remaining, 237.941406 MB of memory in use. ENERGY: 378680 4043.2404 20433.4314 14597.0009 233.0137 -203427.5680 3094.0746 124.9319 0.0000 52214.9417 -108686.9335 300.0800 -160901.8753 -108318.0482 299.2166 -159.3480 -128.5736 764338.8581 -22.0811 -21.7881 PRESSURE: 378720 -317.607 -263.297 116.393 -267.939 -65.7859 -62.2072 54.1192 -22.2776 -120.725 GPRESSURE: 378720 -273.262 -258.104 173.963 -246.32 -104.975 32.2336 41.6489 -97.7621 -44.9048 PRESSAVG: 378720 21.8184 1.86222 -46.8661 15.3271 85.4199 22.1134 -128.153 18.3925 8.99796 GPRESSAVG: 378720 17.7266 -4.21237 -44.1818 13.5355 93.0166 25.8253 -123.736 1.02799 6.05412 TIMING: 378720 CPU: 1204.96, 0.00316691/step Wall: 1204.96, 0.00316691/step, 0.10669 hours remaining, 237.941406 MB of memory in use. ENERGY: 378720 4009.3961 20497.8073 14626.3168 251.5076 -203457.4488 3191.4390 119.2851 0.0000 52021.3706 -108740.3263 298.9675 -160761.6969 -108374.5101 299.3183 -168.0392 -141.0471 764317.5393 38.7454 38.9324 PRESSURE: 378760 -265.642 -318.82 91.6171 -333.342 -108.467 120.982 44.3568 169.413 -11.4315 GPRESSURE: 378760 -139.962 -287.965 70.4562 -192.213 -95.5336 152.355 73.7408 112.18 -47.4227 PRESSAVG: 378760 25.8956 -99.5216 -19.6156 -112.59 -18.3727 45.6688 -71.9496 72.7725 108.943 GPRESSAVG: 378760 29.1935 -89.2303 -16.5863 -113.877 -26.3453 46.9434 -76.221 79.4815 114.145 TIMING: 378760 CPU: 1205.08, 0.00312541/step Wall: 1205.08, 0.00312541/step, 0.105257 hours remaining, 237.941406 MB of memory in use. ENERGY: 378760 3960.2418 20408.6928 14619.1217 258.5735 -203058.5652 2990.9257 111.0741 0.0000 51922.8202 -108787.1155 298.4012 -160709.9357 -108419.5105 298.5561 -128.5132 -94.3061 764317.4874 38.8221 38.9978 PRESSURE: 378800 -124.671 -210.901 -124.944 -236.15 -114.028 -20.1637 -176.128 6.3288 626.732 GPRESSURE: 378800 -65.6602 -149.507 -97.7791 -197.177 -101.98 84.6447 -142.991 152.025 618.527 PRESSAVG: 378800 -58.0425 -104.975 -66.1865 -119.338 30.4364 -43.0824 -119.417 12.3387 -74.321 GPRESSAVG: 378800 -57.2738 -106.209 -60.8525 -116.422 30.7695 -42.9909 -121.428 23.6201 -76.8316 TIMING: 378800 CPU: 1205.21, 0.00312901/step Wall: 1205.21, 0.00312901/step, 0.105343 hours remaining, 237.941406 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: 378800 3928.4189 20511.2754 14617.8625 239.6918 -203325.2264 3087.8511 106.5592 0.0000 52049.5128 -108784.0549 299.1293 -160833.5677 -108433.4274 298.6663 129.3443 150.2956 764197.1365 -33.9757 -34.4453 PRESSURE: 378840 40.1571 -203.45 -51.9239 -250.611 -4.75101 44.0395 -75.5878 16.6752 -172.003 GPRESSURE: 378840 68.8744 -186.325 -120.066 -243.335 80.5801 30.7647 -159.16 -0.827527 -206.581 PRESSAVG: 378840 -34.3243 70.5157 14.2123 37.8886 -46.859 129.192 -31.5545 128.878 2.13927 GPRESSAVG: 378840 -34.9496 74.4902 1.2721 28.1197 -46.4283 130.783 -23.8544 113.392 2.52544 TIMING: 378840 CPU: 1205.33, 0.00312738/step Wall: 1205.33, 0.00312738/step, 0.105254 hours remaining, 237.941406 MB of memory in use. ENERGY: 378840 4056.7679 20508.3628 14652.0280 238.5061 -203154.7455 2940.7052 108.8969 0.0000 51965.8591 -108683.6194 298.6485 -160649.4786 -108325.8274 297.9715 -45.5324 -19.0423 764272.4229 -26.3480 -26.2842 PRESSURE: 378880 -281.117 102.003 -40.309 26.8795 339.753 17.4559 -12.213 -23.4273 20.8802 GPRESSURE: 378880 -217.318 139.891 10.1327 -10.1699 289.129 -15.4991 -15.8722 7.20456 100.878 PRESSAVG: 378880 124.674 31.9171 -30.5151 -42.2917 95.1424 -7.07623 -28.2802 -30.1264 38.6091 GPRESSAVG: 378880 125.911 24.6618 -28.4116 -39.6036 95.7787 -9.01813 -24.339 -28.8706 36.2177 TIMING: 378880 CPU: 1205.46, 0.00314451/step Wall: 1205.46, 0.00314451/step, 0.105795 hours remaining, 237.941406 MB of memory in use. ENERGY: 378880 3954.7516 20500.9447 14659.8455 254.8556 -203057.9726 2919.3852 125.7692 0.0000 51982.6119 -108659.8089 298.7448 -160642.4208 -108310.0358 298.8631 26.5053 57.5627 763706.2690 86.1419 85.9691 PRESSURE: 378920 9.93003 -226.726 -37.2672 -267.403 -105.062 288.555 53.1779 189.042 -219.753 GPRESSURE: 378920 -66.519 -204.336 -96.0497 -258.196 -37.2561 298.437 6.29334 197.194 -116.644 PRESSAVG: 378920 -152.993 -5.07966 -98.503 -54.2573 18.0785 -22.6342 -28.7708 -93.9653 11.7122 GPRESSAVG: 378920 -157.238 -0.633169 -99.1083 -52.6843 17.6682 -24.9689 -30.2127 -85.783 17.254 TIMING: 378920 CPU: 1205.58, 0.00311666/step Wall: 1205.58, 0.00311666/step, 0.104824 hours remaining, 237.941406 MB of memory in use. ENERGY: 378920 4000.3674 20561.3886 14634.0725 237.5558 -203064.0400 2791.2085 120.0035 0.0000 52026.6026 -108692.8411 298.9976 -160719.4437 -108332.1808 298.9407 -104.9617 -73.4730 764747.3312 -41.0673 -40.7718 PRESSURE: 378960 -306.968 -149.188 -125.333 -175.707 81.08 212.808 -10.908 153.812 156.004 GPRESSURE: 378960 -191.21 -150.062 -204.436 -176.855 18.0406 209.902 -2.38244 42.3346 172.076 PRESSAVG: 378960 55.6455 -4.04033 -180.767 -43.4205 -43.0784 60.3073 -79.125 -27.0136 32.3212 GPRESSAVG: 378960 60.7875 -17.3398 -183.868 -36.078 -41.9005 61.4909 -82.0302 -28.8984 26.3438 TIMING: 378960 CPU: 1205.71, 0.00311822/step Wall: 1205.71, 0.00311822/step, 0.104842 hours remaining, 237.941406 MB of memory in use. ENERGY: 378960 3979.8403 20672.2902 14669.3082 250.7742 -202865.3653 2707.0392 114.8124 0.0000 51886.3446 -108584.9562 298.1915 -160471.3008 -108230.2887 298.4972 -23.2945 -0.3645 765411.6001 14.9628 15.0769 WRITING VELOCITIES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 379000 WRITING COORDINATES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART COORDINATES PRESSURE: 379000 -172.816 -181.601 -271.447 -192.143 -5.10353 26.7927 -169.337 -14.3121 -112.71 GPRESSURE: 379000 -223.692 -230.184 -360.418 -142.135 162.652 -11.3441 -95.5919 -19.7592 -156.766 PRESSAVG: 379000 4.38322 -49.0464 -158.923 -68.167 28.0883 23.3842 -56.8553 -18.0686 -76.0227 GPRESSAVG: 379000 2.9241 -38.9022 -156.862 -79.2058 23.8704 16.0142 -58.3194 -11.049 -68.9649 TIMING: 379000 CPU: 1205.93, 0.00544594/step Wall: 1205.93, 0.00544594/step, 0.183044 hours remaining, 237.941406 MB of memory in use. ENERGY: 379000 4033.6939 20477.8135 14722.4090 254.7160 -202967.4859 2968.2351 101.2502 0.0000 51877.4495 -108531.9189 298.1404 -160409.3684 -108184.5061 298.8298 -96.8765 -72.6020 766087.4504 -14.5170 -14.0568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 379000 PRESSURE: 379040 -322.084 -146.218 154.756 -106.498 9.98699 -22.5343 208.48 -17.5174 -206.11 GPRESSURE: 379040 -250.661 -288.945 147.722 -73.5172 65.4731 61.7031 56.5608 -29.7085 -255.577 PRESSAVG: 379040 -127.77 6.85358 -96.29 13.7204 -17.3034 60.466 -15.9643 40.8179 2.66986 GPRESSAVG: 379040 -126.904 -1.75809 -90.4125 24.6951 -12.5139 67.8003 -24.2944 37.0964 -2.50506 TIMING: 379040 CPU: 1206.07, 0.00353492/step Wall: 1206.07, 0.00353492/step, 0.118773 hours remaining, 237.941406 MB of memory in use. ENERGY: 379040 3948.2921 20396.1958 14678.1002 243.6896 -203096.9974 3183.1850 96.6387 0.0000 52068.8110 -108482.0849 299.2402 -160550.8960 -108122.2225 298.8913 -172.7358 -146.9215 766857.6320 -47.4680 -47.3077 PRESSURE: 379080 -167.213 -116.341 23.5906 -27.9283 185.259 -10.2361 65.6978 -30.576 -91.4126 GPRESSURE: 379080 -191.098 -164.988 51.7542 2.62103 209.121 -19.2757 21.4242 -61.789 -5.68889 PRESSAVG: 379080 -124.397 -123.17 -7.72952 -48.0724 -16.7607 -78.5665 43.1892 -99.0247 58.6499 GPRESSAVG: 379080 -122.685 -122.015 -10.117 -55.497 -18.2015 -81.409 55.112 -102.784 58.0108 TIMING: 379080 CPU: 1206.19, 0.00309901/step Wall: 1206.19, 0.00309902/step, 0.104092 hours remaining, 237.941406 MB of memory in use. ENERGY: 379080 3965.6942 20506.3092 14672.1862 237.7390 -203106.5312 3255.9109 108.5628 0.0000 51880.5451 -108479.5837 298.1582 -160360.1288 -108110.0645 299.2652 -24.4554 4.1112 766587.1007 -27.5027 -27.6254 PRESSURE: 379120 107.548 -21.7729 68.4139 96.0438 -21.4976 -135.781 -0.538744 -150.507 45.6878 GPRESSURE: 379120 129.204 -59.9774 140.928 -54.6179 2.96219 -117.482 -33.9196 -180.854 83.8312 PRESSAVG: 379120 30.3319 -50.1195 69.1281 48.7868 29.6529 60.4633 54.6379 41.7096 28.4669 GPRESSAVG: 379120 29.0762 -44.6887 67.7675 49.1783 26.5139 61.8995 43.1673 47.0821 33.8309 TIMING: 379120 CPU: 1206.32, 0.00311359/step Wall: 1206.32, 0.00311359/step, 0.104547 hours remaining, 237.941406 MB of memory in use. ENERGY: 379120 3979.4526 20518.5854 14613.7029 261.4838 -203054.3365 3229.1759 120.4462 0.0000 51903.1338 -108428.3558 298.2880 -160331.4896 -108063.6050 298.9557 43.9128 71.9991 765945.8577 29.4839 29.8070 PRESSURE: 379160 -93.2063 -102.396 -93.2536 -2.94902 79.4383 -369.165 -171.877 -277.631 197.686 GPRESSURE: 379160 -83.9188 -183.162 -161.079 165.885 149.761 -360.448 -134.651 -206.232 175.598 PRESSAVG: 379160 150.05 -164.141 26.5242 -51.06 24.6819 -107.425 -40.4621 -78.6837 59.8652 GPRESSAVG: 379160 147.631 -165.31 23.8968 -50.776 31.8071 -103.048 -34.2934 -86.9358 55.5126 TIMING: 379160 CPU: 1206.44, 0.00310893/step Wall: 1206.44, 0.00310893/step, 0.104356 hours remaining, 237.941406 MB of memory in use. ENERGY: 379160 3985.6910 20769.7299 14650.0994 231.2541 -203381.7847 3254.8826 126.3295 0.0000 52016.5130 -108347.2853 298.9396 -160363.7983 -107984.5232 299.6373 61.3061 80.4800 764827.7421 78.1991 78.3168 PRESSURE: 379200 77.8688 -221.675 35.7253 -146.456 164.031 89.9729 13.9366 215.929 -584.476 GPRESSURE: 379200 174.788 -101.163 25.0771 -276.622 221.091 288.408 88.13 208.571 -659.279 PRESSAVG: 379200 -29.0386 -40.7866 48.0548 52.3162 134.277 -51.5265 -8.34916 64.0513 -41.1128 GPRESSAVG: 379200 -23.4178 -33.7316 46.6805 41.309 130.321 -56.7301 -3.35424 71.9782 -41.4561 TIMING: 379200 CPU: 1206.57, 0.00313658/step Wall: 1206.57, 0.00313658/step, 0.10525 hours remaining, 237.941406 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: 379200 3922.7106 20697.2123 14636.4750 266.3817 -203236.3625 3032.1741 118.1447 0.0000 52176.8647 -108386.3994 299.8612 -160563.2642 -108025.7568 300.2975 -114.1921 -87.8000 765233.6410 21.3751 21.8156 PRESSURE: 379240 -12.0607 -42.2023 19.2649 4.47567 -153.176 53.1367 -13.6249 165.922 72.1403 GPRESSURE: 379240 -11.3823 115.119 -0.588345 20.8955 -97.1514 37.4473 70.439 -7.33331 73.6539 PRESSAVG: 379240 92.5631 -82.8446 56.5762 -22.9992 -89.0115 -14.1325 29.0963 96.3869 67.0967 GPRESSAVG: 379240 86.0714 -85.2045 56.9327 -16.1643 -84.2358 -9.52842 26.6155 83.743 68.365 TIMING: 379240 CPU: 1206.69, 0.00311074/step Wall: 1206.69, 0.00311074/step, 0.104348 hours remaining, 237.941406 MB of memory in use. ENERGY: 379240 3999.4842 20657.1541 14627.4630 254.8958 -203049.9381 2735.7456 106.8801 0.0000 52141.6750 -108526.6402 299.6589 -160668.3151 -108167.6184 299.4392 -31.0320 -11.6266 764159.2675 23.5494 23.4002 PRESSURE: 379280 87.2246 -27.9222 112.447 -14.9968 18.5377 -105.992 104.979 -7.56804 -244.05 GPRESSURE: 379280 98.1654 -43.9861 24.7696 -58.1499 -7.98702 -62.5214 38.2738 97.0359 -133.857 PRESSAVG: 379280 -43.2584 2.8236 69.2982 36.1721 -32.948 102.9 53.0969 204.351 2.55227 GPRESSAVG: 379280 -34.3846 2.15098 69.3991 40.3949 -40.2337 102 49.6219 210.252 0.906375 TIMING: 379280 CPU: 1206.82, 0.00310252/step Wall: 1206.82, 0.00310252/step, 0.104038 hours remaining, 237.941406 MB of memory in use. ENERGY: 379280 3937.9624 20636.5085 14628.8395 259.3626 -203069.1191 2825.8180 108.3126 0.0000 52042.0650 -108630.2502 299.0865 -160672.3153 -108266.6335 299.5003 -46.0959 -14.5595 763005.0801 -24.5514 -24.5706 PRESSURE: 379320 167.697 114.979 2.20142 70.5481 315.335 251.476 59.3215 269.027 86.3388 GPRESSURE: 379320 192.785 45.7412 -98.125 149.056 333.334 119.683 84.6213 193.478 111.15 PRESSAVG: 379320 116.854 -52.394 -43.2614 -72.138 -63.535 -12.3609 -18.2556 36.2839 -47.1532 GPRESSAVG: 379320 110.838 -58.7502 -31.4568 -68.1688 -59.3697 -19.4837 -23.7302 32.3397 -43.8606 TIMING: 379320 CPU: 1206.94, 0.00312818/step Wall: 1206.94, 0.00312818/step, 0.104863 hours remaining, 237.941406 MB of memory in use. ENERGY: 379320 3884.4391 20729.5384 14569.9819 246.4587 -203191.7770 2899.1156 106.9831 0.0000 52159.6590 -108595.6012 299.7623 -160755.2601 -108227.4923 299.4861 189.7904 212.4230 762618.5094 2.0552 2.5359 PRESSURE: 379360 308.333 80.2962 -126.262 55.0076 6.29502 -96.9318 -43.2944 -167.535 95.7691 GPRESSURE: 379360 383.21 83.2294 -37.3722 -48.3158 34.277 -69.3461 -7.00836 -105.415 59.8397 PRESSAVG: 379360 -23.5178 42.1038 -119.35 0.333983 -52.9156 -78.8008 -50.3178 -98.6372 78.1402 GPRESSAVG: 379360 -25.8469 44.2864 -122.143 -10.7809 -49.1747 -76.1737 -49.3693 -88.04 77.0933 TIMING: 379360 CPU: 1207.07, 0.00311541/step Wall: 1207.07, 0.00311541/step, 0.104401 hours remaining, 237.941406 MB of memory in use. ENERGY: 379360 3997.5465 20588.4752 14724.3796 243.4011 -203166.3474 2822.7499 115.7944 0.0000 52108.8736 -108565.1270 299.4704 -160674.0006 -108201.9690 299.5296 136.7992 159.1087 763348.4572 0.5689 0.6906 PRESSURE: 379400 167.912 -56.9828 -111.065 -99.0255 -270.822 140.167 -25.5339 -32.625 90.3061 GPRESSURE: 379400 190.587 -36.3944 -116.984 -33.1979 -183.743 103.636 8.26435 30.7916 74.8289 PRESSAVG: 379400 47.448 16.2161 -58.5093 -20.6438 -66.6799 77.4188 21.0996 -47.6106 -90.8577 GPRESSAVG: 379400 50.8053 26.3619 -61.7176 -10.0805 -69.1453 72.8056 19.0996 -39.1419 -90.062 TIMING: 379400 CPU: 1207.19, 0.00310732/step Wall: 1207.19, 0.00310732/step, 0.104095 hours remaining, 237.941406 MB of memory in use. ENERGY: 379400 4068.5465 20631.4290 14761.0453 266.2339 -203412.8462 2968.5674 125.4957 0.0000 51995.4483 -108596.0801 298.8186 -160591.5284 -108228.4786 298.7945 -4.2015 27.2243 764193.7678 -36.6965 -36.1340 PRESSURE: 379440 -327.729 8.52189 -319.228 12.6912 193.886 4.407 -240.69 -184.022 -83.4962 GPRESSURE: 379440 -246.983 39.5964 -284.21 23.9021 162.23 -23.4372 -261.631 -96.2773 -69.1086 PRESSAVG: 379440 50.1518 55.6188 -234.618 31.4552 -69.9415 224.078 -143.564 41.6554 15.8852 GPRESSAVG: 379440 52.8179 53.5597 -235.08 18.7134 -77.1677 236.443 -139.368 24.2315 19.3204 TIMING: 379440 CPU: 1207.31, 0.0031339/step Wall: 1207.31, 0.0031339/step, 0.104951 hours remaining, 237.941406 MB of memory in use. ENERGY: 379440 3991.6084 20540.7109 14687.7767 246.5276 -202987.0678 2701.4892 113.3783 0.0000 52064.4012 -108641.1755 299.2148 -160705.5767 -108277.1052 299.0281 -72.4466 -51.2870 765167.9089 -1.3015 -1.6765 PRESSURE: 379480 -378.864 -12.7743 -100.977 6.40503 57.3466 313.141 -87.1594 182.499 280.22 GPRESSURE: 379480 -244.548 -109.62 -97.142 22.3314 52.0605 253.675 -42.7279 209.26 242.548 PRESSAVG: 379480 15.1785 -73.2489 -29.599 -55.0868 26.2251 139.765 8.86367 -23.3561 -16.1988 GPRESSAVG: 379480 11.8552 -80.8294 -35.0349 -46.3012 32.4244 130.597 12.4941 -11.9314 -21.201 TIMING: 379480 CPU: 1207.44, 0.00311001/step Wall: 1207.44, 0.00311001/step, 0.104116 hours remaining, 237.941406 MB of memory in use. ENERGY: 379480 3964.3733 20449.6631 14665.8206 236.0430 -203466.6079 2983.9864 111.1575 0.0000 52271.0557 -108784.5082 300.4025 -161055.5639 -108428.7904 299.5258 -13.7660 16.6867 764708.6171 8.4016 7.6929 PRESSURE: 379520 276.956 -28.0894 -130.387 -10.218 116.77 74.4503 -201.369 62.1872 568.034 GPRESSURE: 379520 332.037 -73.625 -166.52 -79.1113 54.213 73.6233 -95.1423 182.279 648.606 PRESSAVG: 379520 14.9197 -14.5933 -53.6753 3.8156 5.0983 122.406 -84.0984 48.6469 4.93117 GPRESSAVG: 379520 15.2251 -18.4952 -48.9133 5.9596 -1.08511 127.804 -85.1135 45.8034 12.9291 TIMING: 379520 CPU: 1207.56, 0.00312525/step Wall: 1207.56, 0.00312525/step, 0.104592 hours remaining, 237.941406 MB of memory in use. ENERGY: 379520 3913.8457 20638.8353 14705.1963 263.0898 -203715.3462 3198.5017 117.3292 0.0000 52124.0750 -108754.4732 299.5578 -160878.5482 -108384.6391 299.3645 320.5866 344.9520 763655.1804 8.3164 9.0230 PRESSURE: 379560 116.265 -4.34053 205.747 -15.5402 119.021 58.1424 93.9032 99.7015 74.1028 GPRESSURE: 379560 161.951 17.0655 197.495 -48.214 211.189 55.5326 9.49396 194.265 36.9553 PRESSAVG: 379560 57.8144 -26.692 74.5839 -14.1393 -7.83832 131.323 -22.5164 160.429 -1.6547 GPRESSAVG: 379560 58.103 -22.7177 73.7793 -9.54888 -5.51597 123.064 -24.2388 161.123 -6.14468 TIMING: 379560 CPU: 1207.69, 0.00313665/step Wall: 1207.69, 0.00313665/step, 0.104938 hours remaining, 237.941406 MB of memory in use. ENERGY: 379560 3993.6379 20533.0170 14740.4877 254.0114 -203225.4395 2932.9468 109.5874 0.0000 51865.4317 -108796.3196 298.0713 -160661.7513 -108435.0702 298.6130 103.1294 136.6985 764336.5849 16.1071 15.4808 PRESSURE: 379600 -130.375 125.575 37.7335 98.8953 -110.312 68.2604 -69.0813 114.847 -163.374 GPRESSURE: 379600 -56.4528 50.9027 -46.6356 214.042 -167.239 37.7516 21.199 97.5357 -98.6918 PRESSAVG: 379600 -119.738 -82.1342 76.8189 -106.383 3.10769 -20.6148 -35.33 30.6014 0.538479 GPRESSAVG: 379600 -117.037 -83.8086 72.3959 -109.871 1.00548 -21.7943 -32.4832 28.0838 0.853703 TIMING: 379600 CPU: 1207.81, 0.0031115/step Wall: 1207.81, 0.0031115/step, 0.104062 hours remaining, 237.941406 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: 379600 4028.8347 20673.1397 14706.5563 279.0833 -203077.6836 2659.8518 114.0493 0.0000 51935.4611 -108680.7074 298.4738 -160616.1685 -108323.0281 298.2125 -134.6869 -107.4613 764679.3015 -38.6974 -38.3926 PRESSURE: 379640 -205.037 -125.132 98.944 -102.133 -314.431 1.17409 -70.6225 77.206 37.6818 GPRESSURE: 379640 -195.087 -20.7104 61.4685 -92.9622 -275.448 76.6928 16.3325 159.01 67.6194 PRESSAVG: 379640 115.006 -30.1266 35.329 -38.6939 -32.5059 9.28437 -89.7526 77.4411 50.528 GPRESSAVG: 379640 108.566 -26.0379 38.2986 -42.8308 -28.5672 12.9652 -82.1394 78.893 51.2327 TIMING: 379640 CPU: 1207.94, 0.0031013/step Wall: 1207.94, 0.0031013/step, 0.103687 hours remaining, 237.941406 MB of memory in use. ENERGY: 379640 4110.4190 20607.1325 14715.4797 259.0946 -203062.8554 2648.4543 119.0333 0.0000 51949.1368 -108654.1052 298.5524 -160603.2420 -108295.9223 298.6652 -160.5955 -134.3053 763496.8197 44.3428 43.7438 PRESSURE: 379680 -43.3748 100.86 321.652 183.107 183.293 51.5675 164.692 78.5925 -145.435 GPRESSURE: 379680 39.5341 -20.7805 290.334 170.443 144.489 -38.7672 111.397 235.086 -123.39 PRESSAVG: 379680 29.2548 -32.0578 125.002 19.3798 -59.4053 -74.6943 -53.7621 -18.2443 12.5945 GPRESSAVG: 379680 35.28 -34.9358 119.697 17.6004 -59.8742 -74.2635 -69.5886 -30.3393 8.55458 TIMING: 379680 CPU: 1208.06, 0.0031014/step Wall: 1208.06, 0.0031014/step, 0.103656 hours remaining, 237.941406 MB of memory in use. ENERGY: 379680 4009.0780 20548.2076 14747.9885 241.2840 -202964.6725 2882.2589 115.0089 0.0000 51845.9662 -108574.8805 297.9595 -160420.8466 -108216.3474 299.3270 -1.8393 20.2110 764773.8604 -5.8520 -5.3465 PRESSURE: 379720 -127.255 -147.823 72.127 -74.8021 -1.96318 -19.4577 -60.8323 2.91761 -260.286 GPRESSURE: 379720 -152.281 -141.861 62.9419 18.8642 110.088 -116.604 -153.215 34.1874 -247.736 PRESSAVG: 379720 -74.8977 -153.522 127.408 -72.4313 146.685 -162.086 -15.5892 -144.368 27.6215 GPRESSAVG: 379720 -77.9188 -150.52 138.477 -65.128 146.873 -157.015 -4.33903 -128.402 29.8119 TIMING: 379720 CPU: 1208.19, 0.00310868/step Wall: 1208.19, 0.00310868/step, 0.103864 hours remaining, 237.941406 MB of memory in use. ENERGY: 379720 4047.9224 20585.4135 14732.7117 251.0188 -203382.4851 3084.2506 117.2285 0.0000 51979.0900 -108584.8496 298.7245 -160563.9396 -108230.7133 299.1189 -129.8349 -96.6432 764704.5771 33.1361 32.9221 PRESSURE: 379760 121.617 30.599 -89.0182 47.7715 430.611 -42.5335 -159.363 -74.8558 229.618 GPRESSURE: 379760 247.838 90.7377 -99.0675 -10.0389 349.968 -93.6053 1.57605 -58.8136 253.482 PRESSAVG: 379760 42.9403 32.972 34.1975 86.8417 91.5707 -4.04205 -70.3821 -12.7046 -39.3135 GPRESSAVG: 379760 48.3748 37.2183 29.0707 72.3897 91.6533 -8.2035 -89.3435 -18.2784 -44.0332 TIMING: 379760 CPU: 1208.31, 0.00310834/step Wall: 1208.31, 0.00310833/step, 0.103818 hours remaining, 237.941406 MB of memory in use. ENERGY: 379760 4012.8893 20509.7311 14662.8542 236.8897 -203029.8528 2911.0712 118.9193 0.0000 52165.0216 -108412.4764 299.7931 -160577.4980 -108049.3392 299.3427 260.6153 283.7625 764333.0340 31.7325 31.9983 PRESSURE: 379800 237.76 4.41406 170.22 -16.9162 33.2985 -363.973 120.186 -344.841 -35.6245 GPRESSURE: 379800 213.662 -26.2667 91.4903 3.22023 103.024 -270.699 115.772 -168.652 6.00036 PRESSAVG: 379800 26.1556 17.196 -81.9888 8.53354 14.6896 -11.2763 -133.026 -24.7019 -23.986 GPRESSAVG: 379800 25.9921 11.1449 -76.2079 16.8 11.3147 -7.28867 -121.602 -32.1503 -21.8536 TIMING: 379800 CPU: 1208.44, 0.00313482/step Wall: 1208.44, 0.00313482/step, 0.104668 hours remaining, 237.941406 MB of memory in use. ENERGY: 379800 3927.1309 20511.8474 14717.7084 250.2387 -203028.9231 2810.4796 116.7206 0.0000 52312.3100 -108382.4874 300.6396 -160694.7974 -108021.0843 299.8325 78.4780 107.5622 764434.4545 5.6197 5.1511 PRESSURE: 379840 126.329 114.774 -246.271 68.1533 -113.756 152.211 -270.373 130.465 363.523 GPRESSURE: 379840 209.682 177.459 -181.009 77.4495 -120.368 26.2334 -194.114 7.88894 369.513 PRESSAVG: 379840 65.7168 177.812 21.5212 143.63 -74.6833 -76.4216 -25.3438 -66.2846 25.5129 GPRESSAVG: 379840 61.9708 176.601 12.2063 142.727 -71.642 -83.0973 -21.6134 -68.0107 27.0817 TIMING: 379840 CPU: 1208.56, 0.00312692/step Wall: 1208.56, 0.00312693/step, 0.10437 hours remaining, 237.941406 MB of memory in use. ENERGY: 379840 3939.1896 20561.5803 14710.8361 233.1156 -203064.8443 3011.1406 116.1613 0.0000 52236.2047 -108256.6160 300.2022 -160492.8207 -107883.4096 299.7749 125.3655 152.9422 764703.8366 5.5155 5.8035 PRESSURE: 379880 242.574 -25.5375 75.626 -95.4436 72.5254 -4.35565 60.7252 -40.4978 389.581 GPRESSURE: 379880 296.694 73.6613 -2.17125 -34.6944 135.044 56.7636 77.676 18.8386 360.462 PRESSAVG: 379880 54.2547 139.452 -32.5553 82.7569 -41.4527 -7.85042 -48.2976 -44.953 41.238 GPRESSAVG: 379880 55.7636 139.855 -30.6973 89.5564 -40.5579 0.151455 -48.4432 -36.1914 38.4432 TIMING: 379880 CPU: 1208.69, 0.0031213/step Wall: 1208.69, 0.0031213/step, 0.104147 hours remaining, 237.941406 MB of memory in use. ENERGY: 379880 3891.4446 20483.9512 14703.9544 249.9745 -203292.3100 3208.8130 115.5235 0.0000 52426.0594 -108212.5893 301.2933 -160638.6487 -107851.5758 300.3073 234.8935 264.0667 764373.0712 18.0133 17.8830 PRESSURE: 379920 144.311 269.144 70.3715 186.004 -13.4811 -259.769 99.049 -286.025 55.2205 GPRESSURE: 379920 237.184 259.688 -14.8375 166.47 -75.5904 -309.336 99.7015 -220.021 122.537 PRESSAVG: 379920 17.0836 150.171 97.24 69.1967 -74.08 -20.476 106.778 -54.017 51.885 GPRESSAVG: 379920 20.5875 145.02 96.471 67.6177 -82.5884 -21.5449 98.0838 -58.063 57.4513 TIMING: 379920 CPU: 1208.81, 0.00312334/step Wall: 1208.81, 0.00312334/step, 0.104181 hours remaining, 237.941406 MB of memory in use. ENERGY: 379920 3908.8668 20476.6990 14685.7093 233.6910 -203232.9629 3145.9347 115.7856 0.0000 52400.5702 -108265.7063 301.1468 -160666.2765 -107906.5764 299.9189 62.0168 94.7102 763705.5017 -1.7038 -1.5165 PRESSURE: 379960 268.386 35.1575 -210.515 6.83142 -15.306 -138.894 -189.48 -120.398 587.202 GPRESSURE: 379960 257.02 -127.499 -225.326 89.4824 66.7948 -131.112 -158.642 -58.9015 592.004 PRESSAVG: 379960 6.05766 67.1375 -110.306 15.2933 -72.5289 -102.413 -76.9005 -97.3354 -57.0729 GPRESSAVG: 379960 6.78978 74.2907 -113.449 9.4212 -69.2233 -106.413 -62.7649 -91.8671 -60.5276 TIMING: 379960 CPU: 1208.94, 0.00310103/step Wall: 1208.94, 0.00310103/step, 0.103402 hours remaining, 237.941406 MB of memory in use. ENERGY: 379960 3967.9353 20527.1893 14658.5596 243.8400 -203039.4804 3114.5398 111.1871 0.0000 52213.4013 -108202.8280 300.0711 -160416.2293 -107842.7882 300.5508 280.0940 305.2729 764117.0871 -41.1814 -40.9870 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: 380000 105.235 -94.6546 167.084 -112.037 299.527 154.81 124.995 130.184 111.711 GPRESSURE: 380000 147.421 -132.448 211.164 -88.1804 286.042 186.369 67.8098 240.11 152.926 PRESSAVG: 380000 -7.75601 76.2964 41.3602 53.9918 21.5084 11.4298 33.8108 15.3467 28.5809 GPRESSAVG: 380000 -16.9931 76.9846 45.5697 53.9512 27.7257 12.5115 30.9907 20.4627 28.4259 TIMING: 380000 CPU: 1209.12, 0.00466284/step Wall: 1209.12, 0.00466285/step, 0.155428 hours remaining, 237.941406 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: 380000 3949.9172 20512.5086 14631.6619 275.4922 -202957.5337 3081.1872 115.6045 0.0000 52216.5996 -108174.5625 300.0895 -160391.1621 -107815.7364 299.5868 172.1576 195.4629 764893.9926 14.1111 13.0528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 PRESSURE: 380040 -112.44 268.937 160.331 255.867 159.349 99.237 60.9782 32.7603 -18.2968 GPRESSURE: 380040 -41.1854 204.092 109.599 284.723 171.238 72.9443 -46.2287 19.7221 -25.6615 PRESSAVG: 380040 53.4437 -82.1158 71.5095 -89.2283 -6.7797 50.8086 -16.7272 -0.362009 5.0433 GPRESSAVG: 380040 61.518 -80.3948 77.5625 -83.9814 -16.2355 59.2648 -22.1497 -11.489 7.6827 TIMING: 380040 CPU: 1209.26, 0.00356557/step Wall: 1209.26, 0.00356558/step, 0.118813 hours remaining, 237.941406 MB of memory in use. ENERGY: 380040 3987.4841 20674.2928 14649.8269 246.3752 -203170.8653 3134.1409 111.1151 0.0000 52233.7906 -108133.8396 300.1883 -160367.6303 -107778.0469 299.6286 9.5377 34.7971 765820.0767 17.2358 17.6551 PRESSURE: 380080 -104.448 -33.7145 -22.0075 -55.4413 8.57587 -75.0605 -84.4927 -83.0117 187.442 GPRESSURE: 380080 -48.6783 -25.1402 18.0657 -69.2678 46.5017 -51.668 21.7294 -110.021 167.734 PRESSAVG: 380080 -40.9671 12.0187 59.5263 -12.405 2.91092 43.5792 -19.007 1.50269 -15.8758 GPRESSAVG: 380080 -44.4419 6.34478 61.2751 -17.5344 10.6999 29.0241 -16.518 2.50307 -20.5989 TIMING: 380080 CPU: 1209.39, 0.00311339/step Wall: 1209.39, 0.00311338/step, 0.10371 hours remaining, 237.941406 MB of memory in use. ENERGY: 380080 3954.5873 20551.9599 14601.2695 252.0493 -202814.4262 2939.9064 109.5624 0.0000 52243.1430 -108161.9484 300.2421 -160405.0914 -107801.0900 300.4257 30.5234 55.1856 765832.8420 -17.9773 -18.1136 PRESSURE: 380120 132.242 2.70429 62.2847 -4.20713 294.994 -144.753 72.4394 -67.8442 154.842 GPRESSURE: 380120 159.646 -34.8562 128.581 23.8817 415.482 -132.319 55.5147 -36.5331 94.5742 PRESSAVG: 380120 -21.2499 23.9908 70.272 20.4134 176.664 -26.6951 33.2356 8.18571 -32.2721 GPRESSAVG: 380120 -16.8168 32.9839 74.1034 23.171 169.173 -22.3281 25.4482 6.24693 -29.3906 TIMING: 380120 CPU: 1209.51, 0.00310547/step Wall: 1209.51, 0.00310547/step, 0.103412 hours remaining, 237.941406 MB of memory in use. ENERGY: 380120 4063.9431 20502.7908 14736.1854 252.1658 -203436.8829 3448.2500 118.5666 0.0000 52225.3717 -108089.6096 300.1399 -160314.9813 -107723.4683 300.0871 194.0261 223.2341 764766.2520 41.0473 40.9885 PRESSURE: 380160 89.1436 -253.1 -112.435 -315.831 309.51 -196.465 -61.4725 -153.009 318.455 GPRESSURE: 380160 158.796 -274.125 -125.271 -332.15 352.091 -124.714 -106.883 15.7235 288.567 PRESSAVG: 380160 -74.4569 -57.3173 17.0775 -107.623 16.2401 -217.813 62.1233 -150.031 32.4845 GPRESSAVG: 380160 -80.6072 -66.5113 5.50803 -107.652 25.1871 -221.109 70.3137 -144.703 29.6689 TIMING: 380160 CPU: 1209.64, 0.00309613/step Wall: 1209.64, 0.00309613/step, 0.103067 hours remaining, 237.941406 MB of memory in use. ENERGY: 380160 3934.0320 20467.9334 14661.3804 248.3461 -203152.5362 3266.3501 123.5954 0.0000 52361.8615 -108089.0374 300.9243 -160450.8988 -107710.7430 300.0724 239.0362 266.4851 765373.4282 -8.5774 -8.5837 PRESSURE: 380200 -301.351 -4.09981 -293.788 -24.5795 -292.692 -143.565 -253.876 -130.493 188.576 GPRESSURE: 380200 -225.474 1.07725 -401.696 116.07 -298.503 -188.303 -305.912 -238.013 207.235 PRESSAVG: 380200 -118.405 40.116 -147.045 -1.92725 -52.3267 -111.057 -104.037 -84.9459 -43.7683 GPRESSAVG: 380200 -121.468 42.7904 -151.743 -0.518151 -53.239 -97.8118 -109.26 -94.4348 -39.7744 TIMING: 380200 CPU: 1209.76, 0.00312694/step Wall: 1209.76, 0.00312694/step, 0.104057 hours remaining, 237.941406 MB of memory in use. ENERGY: 380200 4038.7940 20530.6825 14736.7104 251.5284 -203165.6666 3068.4404 114.8138 0.0000 52335.5907 -108089.1064 300.7734 -160424.6971 -107726.7754 300.3417 -135.1556 -105.5807 765508.3119 -71.4999 -71.4940 PRESSURE: 380240 21.4338 38.4996 -152.976 62.1028 27.3622 -2.78488 -128.477 -6.21052 60.9613 GPRESSURE: 380240 -71.2797 -58.7246 -194.107 54.19 138.648 45.1801 -5.2195 -82.6592 113.134 PRESSAVG: 380240 -31.6107 -44.8135 -4.0781 -40.1208 40.701 -53.5362 30.2264 -41.9024 -21.0968 GPRESSAVG: 380240 -30.4049 -44.3728 -0.0576457 -37.4524 44.7998 -59.1586 40.4051 -41.4366 -26.118 TIMING: 380240 CPU: 1209.89, 0.00311612/step Wall: 1209.89, 0.00311612/step, 0.103663 hours remaining, 237.941406 MB of memory in use. ENERGY: 380240 4006.0256 20550.1493 14628.7937 225.8432 -202990.3374 3159.7642 113.0359 0.0000 52166.9169 -108139.8085 299.8040 -160306.7254 -107776.6565 300.3738 36.5858 60.1673 764707.4585 -4.0021 -3.9077 PRESSURE: 380280 -336.989 -94.1051 163.735 -44.8011 -447.884 -62.1796 70.51 -110.759 -225.191 GPRESSURE: 380280 -243.242 -198.577 107.299 77.5092 -465.823 -77.8616 44.926 -84.1503 -225.995 PRESSAVG: 380280 -71.9882 -43.5454 3.7588 -5.25893 110.173 -29.4284 -19.7272 -46.0662 -15.771 GPRESSAVG: 380280 -71.994 -46.9927 3.31423 -18.8433 109.124 -32.5137 -20.9847 -36.6026 -15.3152 TIMING: 380280 CPU: 1210.01, 0.00312401/step Wall: 1210.01, 0.00312401/step, 0.103891 hours remaining, 237.941406 MB of memory in use. ENERGY: 380280 4021.4367 20706.8552 14595.0558 253.5345 -202744.1467 2860.2628 115.5630 0.0000 52059.9926 -108131.4461 299.1895 -160191.4387 -107768.9012 300.1104 -336.6879 -311.6866 765968.2221 7.4713 7.2715 LDB: ============= START OF LOAD BALANCING ============== 1223.21 LDB: ============== END OF LOAD BALANCING =============== 1223.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1223.21 PRESSURE: 380320 -200.97 -155.566 130.775 -142.812 -63.7392 110.892 -11.2081 82.3698 -409.696 GPRESSURE: 380320 -237.705 -235.565 105.377 -140.554 -16.4778 109.802 -73.5006 64.7342 -336.201 PRESSAVG: 380320 -63.8349 -83.4509 105.245 -56.9541 18.2707 121.47 -28.7738 81.2254 68.5936 GPRESSAVG: 380320 -61.4031 -80.5779 116.256 -46.5956 13.3875 112.609 -31.1278 85.7929 72.9027 TIMING: 380320 CPU: 1210.14, 0.00317924/step Wall: 1210.14, 0.00317924/step, 0.105692 hours remaining, 238.652344 MB of memory in use. ENERGY: 380320 3983.3705 20574.4215 14653.3650 266.5056 -202605.2701 2779.8142 118.6236 0.0000 52046.5561 -108182.6135 299.1123 -160229.1696 -107818.8010 299.6530 -224.8018 -196.7946 764670.5777 7.6765 8.2957 PRESSURE: 380360 -21.7581 -180.117 -18.8291 -167.255 -332.29 256.73 -117.809 244.777 -248.284 GPRESSURE: 380360 102.603 -171.048 4.94183 -203.162 -329.185 251.486 -0.733208 189.475 -298.001 PRESSAVG: 380360 14.5817 -133.488 166.536 -112.611 -84.2527 57.057 43.841 39.664 28.7109 GPRESSAVG: 380360 11.4892 -137.389 153.317 -107.054 -83.7865 64.1795 49.9578 44.9527 30.4786 TIMING: 380360 CPU: 1210.26, 0.00309962/step Wall: 1210.26, 0.00309962/step, 0.103011 hours remaining, 238.652344 MB of memory in use. ENERGY: 380360 3978.2841 20683.5851 14612.5884 240.6480 -202942.1487 2924.0254 107.0441 0.0000 52139.8519 -108256.1219 299.6484 -160395.9737 -107886.1407 299.5467 -200.7774 -174.8612 764704.7778 -13.6534 -13.9396 LDB: ============= START OF LOAD BALANCING ============== 1223.52 LDB: Largest compute 6972 load 0.029476 is 15.0% of average load 0.196029 LDB: Average compute 0.004411 is 2.3% of average load 0.196029 LDB: TIME 1223.52 LOAD: AVG 0.196029 MAX 0.216116 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.652 MB LDB: TIME 1223.53 LOAD: AVG 0.196029 MAX 0.216116 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.652 MB LDB: TIME 1223.53 LOAD: AVG 0.196029 MAX 0.216116 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.652 MB LDB: ============== END OF LOAD BALANCING =============== 1223.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1223.53 PRESSURE: 380400 -313.378 -14.374 350.258 -37.354 51.2809 21.9668 311.518 44.6893 -343.241 GPRESSURE: 380400 -354.352 1.19234 335.917 86.122 151.722 -40.5714 252.118 112.004 -321.113 PRESSAVG: 380400 34.1976 -107.138 44.7449 -114.137 -19.0012 46.329 -9.99381 47.6944 25.6933 GPRESSAVG: 380400 40.9412 -104.76 56.0455 -113.554 -23.2456 53.0392 -25.6402 31.052 23.0765 TIMING: 380400 CPU: 1210.4, 0.00341736/step Wall: 1210.4, 0.00341736/step, 0.113532 hours remaining, 237.796875 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: 380400 3986.7449 20517.2645 14665.4372 241.2668 -203020.4463 2852.8987 106.9266 0.0000 52448.7885 -108201.1192 301.4239 -160649.9077 -107825.3891 300.1777 -201.7794 -174.5812 765754.8257 13.6299 13.5907 PRESSURE: 380440 -201.468 2.76867 -54.3004 -36.3568 -167.374 -83.7825 -93.5344 -56.4465 -30.2074 GPRESSURE: 380440 -163.119 -54.7338 42.4116 -14.4812 -96.0249 15.7932 19.3679 -55.9483 -55.8589 PRESSAVG: 380440 23.2323 48.05 22.7923 14.7921 -63.4562 -1.97219 -14.0331 21.8424 -40.6115 GPRESSAVG: 380440 18.7471 38.613 10.1953 21.192 -57.293 -1.13113 7.6199 26.5909 -42.2714 TIMING: 380440 CPU: 1210.52, 0.00311066/step Wall: 1210.52, 0.00311066/step, 0.103308 hours remaining, 237.941406 MB of memory in use. ENERGY: 380440 4021.0057 20416.5331 14645.3856 243.3935 -202922.2521 3087.5530 120.2770 0.0000 52179.1544 -108208.9499 299.8743 -160388.1043 -107852.6672 300.4546 -133.0163 -105.0009 765090.4552 -26.9452 -26.9391 PRESSURE: 380480 -137.885 -20.8436 98.9873 -91.5692 277.2 26.9207 36.3199 102.967 417.7 GPRESSURE: 380480 -74.5929 -56.5642 27.9789 -106.639 264.916 10.2765 138.623 27.1878 441.433 PRESSAVG: 380480 -89.6439 47.7009 134.292 -3.47558 122.808 -6.31617 86.7145 51.033 46.993 GPRESSAVG: 380480 -89.0265 57.0116 138.34 -20.0188 122.68 -2.28486 81.6687 40.4241 47.2887 TIMING: 380480 CPU: 1210.65, 0.00309057/step Wall: 1210.65, 0.00309057/step, 0.102607 hours remaining, 237.941406 MB of memory in use. ENERGY: 380480 4049.0183 20498.3735 14603.8865 228.5175 -203402.9481 3367.7390 115.5882 0.0000 52311.5871 -108228.2381 300.6354 -160539.8252 -107863.1608 300.6624 185.6717 210.5853 765004.0126 26.7192 26.9809 PRESSURE: 380520 -133.602 87.5894 276.453 -29.3817 414.34 -245.207 230.819 -139.928 242.427 GPRESSURE: 380520 -77.1363 142.077 280.842 -55.8965 406.548 -157.593 130.146 -1.38011 279.345 PRESSAVG: 380520 -84.3373 92.981 54.5028 -0.931419 -86.1516 -184.389 -4.97984 -96.4864 -22.5176 GPRESSAVG: 380520 -83.9085 92.319 50.5646 -1.90805 -89.3188 -179.66 -12.5971 -85.3084 -19.8427 TIMING: 380520 CPU: 1210.77, 0.0031149/step Wall: 1210.77, 0.0031149/step, 0.10338 hours remaining, 237.941406 MB of memory in use. ENERGY: 380520 4106.4455 20399.8384 14614.0299 250.8006 -203073.9819 3138.6489 117.6936 0.0000 52392.2003 -108054.3246 301.0987 -160446.5250 -107677.8420 300.0318 174.3882 202.9189 765085.8556 -64.3355 -64.3567 PRESSURE: 380560 -190.035 175.713 -209.755 80.2985 -138.776 -97.861 -211.036 -14.1845 68.1055 GPRESSURE: 380560 -138.491 161.627 -195.988 85.2464 -44.027 -82.4069 -207.054 -82.3592 17.1406 PRESSAVG: 380560 -221.69 18.8789 30.2182 -88.2033 125.077 -112.409 -1.0619 -8.63676 38.8991 GPRESSAVG: 380560 -222.349 23.3959 37.1614 -83.0881 127.23 -124.097 1.07479 -8.49421 35.9747 TIMING: 380560 CPU: 1210.9, 0.00311224/step Wall: 1210.9, 0.00311224/step, 0.103257 hours remaining, 237.941406 MB of memory in use. ENERGY: 380560 4038.9078 20541.1691 14639.5820 251.3628 -203164.8858 3231.1301 133.6883 0.0000 52202.2555 -108126.7901 300.0071 -160329.0457 -107763.9611 300.1910 -86.9020 -55.1257 765131.2938 -19.2380 -19.7147 PRESSURE: 380600 4.1447 -8.46096 -35.3564 -33.106 -52.4051 -224.874 43.5721 -144.749 30.0322 GPRESSURE: 380600 -25.7027 30.1107 -11.9316 -86.7224 8.93803 -122.459 76.9878 -168.417 58.5688 PRESSAVG: 380600 -168.359 64.3457 -19.7281 -3.12215 211.225 -120.377 23.7856 -40.014 34.8663 GPRESSAVG: 380600 -173.331 57.6427 -29.0876 -6.45613 215.401 -123.449 27.3711 -40.9129 36.057 TIMING: 380600 CPU: 1211.02, 0.0031015/step Wall: 1211.02, 0.0031015/step, 0.102866 hours remaining, 237.941406 MB of memory in use. ENERGY: 380600 4006.6407 20530.1896 14552.6052 279.7073 -202981.7096 2888.2146 117.6382 0.0000 52390.7731 -108215.9409 301.0905 -160606.7140 -107842.3812 300.2497 -6.0761 13.9347 764873.8150 25.9106 26.0422 PRESSURE: 380640 -79.4595 -292.324 -33.3911 -237.744 -61.8959 -16.4255 118.289 39.0784 208.553 GPRESSURE: 380640 15.967 -288.874 11.0666 -270.96 24.6709 -46.2608 18.4259 7.38873 127.169 PRESSAVG: 380640 -119.457 -15.7658 -77.8779 5.65468 59.1703 -148.59 43.0077 -74.0728 -0.755075 GPRESSAVG: 380640 -120.83 -4.90599 -59.8832 2.91043 56.5757 -140.169 34.6676 -66.1445 3.56784 TIMING: 380640 CPU: 1211.14, 0.00310858/step Wall: 1211.14, 0.00310858/step, 0.103067 hours remaining, 237.941406 MB of memory in use. ENERGY: 380640 4018.4812 20552.2216 14689.0469 240.1058 -202847.5708 3011.2006 110.9835 0.0000 52143.3281 -108082.2031 299.6684 -160225.5312 -107719.1303 300.0323 22.3991 55.9357 763556.9626 -20.3472 -20.2288 PRESSURE: 380680 181.863 82.2803 -24.5032 166.151 -140.043 70.6812 54.01 91.3023 152.5 GPRESSURE: 380680 271.55 -9.64139 -51.7257 187.052 -157.575 93.9578 91.8184 132.358 177.827 PRESSAVG: 380680 53.5302 -74.2018 -120.949 -6.49119 50.6319 -77.7661 -3.34738 -48.5918 45.6493 GPRESSAVG: 380680 58.1306 -78.9689 -129.128 -2.39617 45.2984 -83.3191 7.60583 -50.9323 47.7613 TIMING: 380680 CPU: 1211.27, 0.0031185/step Wall: 1211.27, 0.0031185/step, 0.103361 hours remaining, 237.941406 MB of memory in use. ENERGY: 380680 4028.0411 20567.6131 14664.0117 266.3971 -203033.5270 3236.0834 110.7002 0.0000 52084.2736 -108076.4069 299.3290 -160160.6805 -107709.8267 300.3452 64.7738 97.2674 763806.6735 49.9371 50.3968 PRESSURE: 380720 3.31608 -69.4739 -196.511 -4.3276 156.443 88.8346 -173.229 83.924 -163.991 GPRESSURE: 380720 89.2262 -39.4254 -235.746 91.7038 200.154 114.37 -177.17 -28.4489 -192.87 PRESSAVG: 380720 110.488 -0.437368 -157.389 79.8514 61.5284 26.3009 -111.793 41.8162 -17.1679 GPRESSAVG: 380720 110.407 -2.12706 -161.695 85.34 59.2081 26.4496 -124.661 40.242 -14.44 TIMING: 380720 CPU: 1211.39, 0.00312486/step Wall: 1211.39, 0.00312486/step, 0.103537 hours remaining, 237.941406 MB of memory in use. ENERGY: 380720 3949.9267 20660.9377 14706.4068 236.9532 -203053.7153 2983.0698 114.8382 0.0000 52233.8923 -108167.6908 300.1889 -160401.5830 -107796.9445 300.3292 -1.4108 32.1702 764867.8155 51.6163 51.7250 PRESSURE: 380760 65.5294 -77.7074 -263.882 -20.8328 -394.777 -102.19 -243.086 -190.324 -110.934 GPRESSURE: 380760 -3.96294 -103.888 -169.312 -92.8042 -308.07 -49.7649 -180.767 -217.179 -57.3971 PRESSAVG: 380760 24.7685 -90.439 -119.225 -32.6477 -84.4427 -56.6733 -88.3507 -101.964 -2.97789 GPRESSAVG: 380760 26.9777 -92.5854 -120.627 -37.293 -78.6435 -49.6918 -86.2801 -92.8462 -9.10648 TIMING: 380760 CPU: 1211.52, 0.00309359/step Wall: 1211.52, 0.00309359/step, 0.102466 hours remaining, 237.941406 MB of memory in use. ENERGY: 380760 4004.6429 20522.9196 14706.1231 246.4217 -202904.6294 3015.9188 125.5965 0.0000 52103.2554 -108179.7514 299.4381 -160283.0068 -107822.5135 299.9533 -146.7269 -123.1433 764471.3249 -20.8840 -20.2574 PRESSURE: 380800 -378.643 -201.32 38.8462 -172.236 178.227 -49.2589 2.32616 -132.116 -41.0494 GPRESSURE: 380800 -260.624 -186.378 40.7546 -8.13501 98.9574 83.283 44.8873 -27.9558 5.73864 PRESSAVG: 380800 136.78 -121.83 4.25584 -72.6431 -25.2958 48.771 -6.71702 -36.2173 25.6904 GPRESSAVG: 380800 133.544 -120.561 9.23493 -75.5658 -24.4765 42.1991 3.02613 -48.623 26.8817 TIMING: 380800 CPU: 1211.64, 0.00311056/step Wall: 1211.64, 0.00311056/step, 0.102994 hours remaining, 237.941406 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: 380800 3985.5276 20549.1929 14637.8769 258.7233 -203022.0610 2968.6882 116.6546 0.0000 52376.9439 -108128.4538 301.0110 -160505.3976 -107756.8061 300.8608 -80.4885 -51.9758 764896.0125 45.7249 45.3164 PRESSURE: 380840 336.089 -273.591 217.706 -241.9 -100.435 -172.601 232.94 -269.9 180.98 GPRESSURE: 380840 273.96 -276.975 246.229 -235.429 28.0557 -176.088 135.639 -261.787 193.945 PRESSAVG: 380840 -23.7166 -49.8125 -4.59394 -26.7886 -53.3426 21.5132 -27.1517 -75.4122 41.5448 GPRESSAVG: 380840 -15.3105 -51.9033 -10.555 -28.4505 -61.5642 30.6154 -35.7229 -80.2709 42.3032 TIMING: 380840 CPU: 1211.77, 0.00309506/step Wall: 1211.77, 0.00309506/step, 0.102446 hours remaining, 237.941406 MB of memory in use. ENERGY: 380840 3907.9757 20508.5326 14587.0890 235.3602 -202841.0690 2891.9278 102.7742 0.0000 52474.0426 -108133.3670 301.5690 -160607.4096 -107766.8024 300.4007 138.8782 165.3204 764864.8448 -11.8381 -11.5238 PRESSURE: 380880 -36.3846 81.4971 20.1631 97.308 236.279 -26.6986 42.327 -125.473 157.728 GPRESSURE: 380880 50.0907 38.1447 52.3063 72.9246 198.948 55.213 -7.98814 -79.9527 189.651 PRESSAVG: 380880 -22.946 -75.4834 77.6816 -55.3949 10.0047 -20.8511 98.7894 -117.553 42.0061 GPRESSAVG: 380880 -30.7214 -74.5624 88.991 -55.0549 14.0214 -28.1496 95.6732 -111.728 45.8239 TIMING: 380880 CPU: 1211.89, 0.00313958/step Wall: 1211.89, 0.00313958/step, 0.103885 hours remaining, 237.941406 MB of memory in use. ENERGY: 380880 3980.4177 20553.3539 14618.3550 246.1983 -202804.3180 2958.2788 101.4358 0.0000 52140.3031 -108205.9754 299.6510 -160346.2784 -107845.3759 300.1404 119.2075 146.2300 763720.3749 9.6883 9.7080 PRESSURE: 380920 132.145 -127.17 -368.637 -95.8139 316.05 2.31419 -323.155 -15.1351 -169.21 GPRESSURE: 380920 127.084 -154.1 -419.507 -120.755 471.641 9.22446 -292.378 -18.5688 -233.159 PRESSAVG: 380920 -66.1745 -140.487 -40.889 -111.044 122.16 63.6379 5.16554 -0.582384 14.2066 GPRESSAVG: 380920 -60.5902 -137.73 -48.0677 -104.792 126.259 64.2882 8.91675 -0.83338 5.61237 TIMING: 380920 CPU: 1212.02, 0.00313354/step Wall: 1212.02, 0.00313354/step, 0.103651 hours remaining, 237.941406 MB of memory in use. ENERGY: 380920 3970.0791 20568.6281 14636.5996 254.0156 -203027.4292 2842.2365 100.9323 0.0000 52318.3685 -108336.5693 300.6744 -160654.9378 -107983.5277 300.1532 92.9953 121.8555 763864.5233 23.3973 23.7604 PRESSURE: 380960 332.951 -139.489 87.2299 -94.5949 32.3603 -72.4141 85.1164 -65.1522 312.067 GPRESSURE: 380960 330.454 -155.219 81.7257 -119.839 70.0739 -21.8532 38.6289 -214.843 309.142 PRESSAVG: 380960 -4.91271 -185.464 -96.3648 -149.472 -49.3666 10.8763 -69.5952 3.85628 -63.2493 GPRESSAVG: 380960 -9.55523 -193.539 -98.2485 -153.61 -49.8526 6.86199 -66.4502 -1.69322 -58.8658 TIMING: 380960 CPU: 1212.14, 0.00317189/step Wall: 1212.14, 0.00317189/step, 0.104884 hours remaining, 237.941406 MB of memory in use. ENERGY: 380960 3928.2671 20614.9899 14680.4368 260.5887 -203271.9548 3318.4142 111.7131 0.0000 52062.9610 -108294.5840 299.2066 -160357.5450 -107937.5353 299.5805 225.7927 236.5567 764017.7106 -39.1762 -39.4245 PRESSURE: 381000 -76.3596 109.85 -1.93166 122.988 -155.653 99.9739 -77.8363 147.049 -71.9729 GPRESSURE: 381000 -116.029 74.1332 25.9288 138.412 -46.1769 116.57 -223.121 143.581 -22.9427 PRESSAVG: 381000 -106.485 37.3832 -30.157 67.2904 34.3749 -133.842 -74.8471 -109.781 -19.8021 GPRESSAVG: 381000 -103.239 42.7024 -26.1322 68.71 31.6099 -135.634 -82.8418 -98.0601 -19.5812 TIMING: 381000 CPU: 1212.27, 0.0032121/step Wall: 1212.27, 0.0032121/step, 0.106178 hours remaining, 237.941406 MB of memory in use. ENERGY: 381000 3993.1181 20593.8345 14622.2172 233.8199 -203127.6518 3203.9838 111.2181 0.0000 52138.9555 -108230.5046 299.6433 -160369.4601 -107860.4293 300.0095 -101.3285 -61.7163 764419.5396 -30.6376 -30.4036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 381000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 381000 WRITING COORDINATES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 381040 -75.4376 1.52498 -160.067 -6.23748 -93.1266 -184.904 -238.896 -110.089 369.673 GPRESSURE: 381040 -119.774 -8.24079 -94.5983 -37.2933 -165.295 -122.892 -237.91 -140.257 546.019 PRESSAVG: 381040 -11.6706 -8.33207 27.6018 -2.39726 21.9923 -117.214 -46.5053 -55.0363 40.7111 GPRESSAVG: 381040 -17.4128 -14.8757 31.0254 -4.23186 22.1193 -116.879 -45.8832 -64.4622 45.3227 TIMING: 381040 CPU: 1212.45, 0.00442574/step Wall: 1212.45, 0.00442575/step, 0.146246 hours remaining, 237.941406 MB of memory in use. ENERGY: 381040 4015.9243 20582.1706 14616.9823 249.5337 -203005.9053 3321.3991 120.9217 0.0000 51966.6362 -108132.3375 298.6530 -160098.9736 -107785.5828 300.0026 67.0363 86.9833 765049.2155 17.0109 16.6764 PRESSURE: 381080 -322.21 21.6194 25.5721 -17.0596 111.191 -185.913 -90.2067 -54.8297 348.933 GPRESSURE: 381080 -294.918 57.5607 -0.377456 14.5348 225.11 -140.142 -13.3553 -98.9568 299.761 PRESSAVG: 381080 -108.051 -17.2899 18.197 -46.4938 68.6074 -55.0808 -82.5649 58.1525 53.9591 GPRESSAVG: 381080 -100.527 -11.319 7.77764 -37.5126 64.3094 -49.7752 -76.9083 59.2128 51.2842 TIMING: 381080 CPU: 1212.57, 0.00309753/step Wall: 1212.57, 0.00309753/step, 0.102322 hours remaining, 237.941406 MB of memory in use. ENERGY: 381080 4015.6260 20670.3130 14566.9281 258.6668 -202619.0631 2790.4682 111.9276 0.0000 52134.1701 -108070.9633 299.6158 -160205.1335 -107715.0317 300.2651 45.9714 76.6511 765146.3890 4.8384 5.0222 PRESSURE: 381120 102.915 -13.2455 -70.8202 -45.6 24.6324 -107.276 -161.79 -20.9809 133.226 GPRESSURE: 381120 114.016 -72.9339 -67.372 -85.7421 45.4519 -39.9486 -104.178 18.5543 163.199 PRESSAVG: 381120 -138.872 69.607 40.2053 33.0603 103.481 -161.025 -73.8313 -56.3711 58.934 GPRESSAVG: 381120 -141.181 73.3759 38.4513 20.2703 113.668 -166.604 -71.8726 -54.1501 50.3285 TIMING: 381120 CPU: 1212.7, 0.00312376/step Wall: 1212.7, 0.00312376/step, 0.103154 hours remaining, 237.941406 MB of memory in use. ENERGY: 381120 3955.1818 20586.4024 14627.6905 258.1870 -202476.4427 2862.5758 103.8697 0.0000 51998.0673 -108084.4683 298.8336 -160082.5356 -107721.6396 300.3741 86.9246 107.5557 765164.8457 7.8475 7.6054 PRESSURE: 381160 -508.76 -254.443 87.6565 -230.648 -2.85918 -8.1119 79.5896 89.7151 -358.703 GPRESSURE: 381160 -390.395 -184.68 159.793 -139.917 37.9887 -27 76.8353 -8.35667 -424.999 PRESSAVG: 381160 -29.1471 -39.1462 -39.6572 -39.2378 72.4275 -87.5731 -88.7097 5.63813 -0.657116 GPRESSAVG: 381160 -28.0368 -43.9211 -31.6924 -32.7322 65.2517 -91.5428 -91.8984 4.47901 5.89012 TIMING: 381160 CPU: 1212.83, 0.00315594/step Wall: 1212.83, 0.00315594/step, 0.104181 hours remaining, 237.941406 MB of memory in use. ENERGY: 381160 4037.3476 20599.5307 14659.6150 239.4953 -202920.6120 2917.8804 109.4551 0.0000 52268.1159 -108089.1720 300.3856 -160357.2879 -107714.7427 299.4546 -290.1077 -259.1349 763727.0674 14.2078 14.3684 PRESSURE: 381200 -140.078 -182.189 27.6979 -113.869 341.903 -252.742 76.3416 -182.281 265.473 GPRESSURE: 381200 -75.9815 -198.245 -122.209 -175.979 388.273 -188.893 71.7903 -98.8827 228.799 PRESSAVG: 381200 -106.712 -31.7639 -1.7931 17.5834 118.807 -173.818 20.8434 -95.618 34.0194 GPRESSAVG: 381200 -108.252 -31.2776 -11.1975 19.2055 125.658 -170.114 11.9964 -91.6111 27.1368 TIMING: 381200 CPU: 1212.95, 0.0031355/step Wall: 1212.95, 0.0031355/step, 0.103471 hours remaining, 237.941406 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: 381200 3969.1635 20472.2320 14679.5119 264.0777 -202634.9567 2923.3802 113.4034 0.0000 52171.9354 -108041.2525 299.8328 -160213.1879 -107675.6558 300.6842 155.7657 180.3633 764762.1094 15.3714 14.8476 PRESSURE: 381240 -486.878 -315.563 -98.7183 -257.992 95.3605 -58.4089 -24.8739 51.0894 51.6581 GPRESSURE: 381240 -392.102 -207.062 -39.4655 -181.703 129.595 -86.9626 22.7611 11.5652 6.99679 PRESSAVG: 381240 -82.5123 -178.163 -117.265 -114.683 190.747 -120.834 -49.9433 -31.8596 -4.41189 GPRESSAVG: 381240 -80.631 -182.267 -110.546 -118.859 183.673 -118.349 -33.0765 -39.7279 1.43484 TIMING: 381240 CPU: 1213.08, 0.00312547/step Wall: 1213.08, 0.00312547/step, 0.103106 hours remaining, 237.941406 MB of memory in use. ENERGY: 381240 3982.2650 20524.7814 14762.6844 248.7654 -203255.5198 3171.1757 118.0016 0.0000 52405.4481 -108042.3983 301.1748 -160447.8464 -107682.8949 301.0774 -113.2866 -85.1702 764648.2842 34.6076 34.8257 PRESSURE: 381280 187.261 -14.954 -80.7074 35.72 128.042 -203.233 -24.8653 -144.425 -247.464 GPRESSURE: 381280 190.519 -53.8198 -98.4778 47.7559 219.219 -168.665 -17.9649 -117.749 -285.787 PRESSAVG: 381280 -39.4453 14.6886 -49.2667 72.8289 71.1556 -259.073 21.9647 -167.077 1.71273 GPRESSAVG: 381280 -41.5072 4.94568 -47.3622 73.0014 73.5993 -256.497 17.639 -167.31 1.9295 TIMING: 381280 CPU: 1213.2, 0.00313539/step Wall: 1213.2, 0.00313539/step, 0.103398 hours remaining, 237.941406 MB of memory in use. ENERGY: 381280 3962.3108 20638.9813 14680.2953 233.4076 -203104.5403 3274.6870 107.7947 0.0000 52023.0071 -108184.0565 298.9769 -160207.0635 -107822.8608 301.1254 22.6132 41.3172 765030.9100 11.1410 11.3405 PRESSURE: 381320 -56.9242 -74.7513 -3.89214 -71.2676 -46.9541 322.261 -13.1469 282.087 -436.885 GPRESSURE: 381320 -58.5141 21.466 24.3225 -122.804 -49.5932 309.834 38.1683 193.804 -357.207 PRESSAVG: 381320 -52.0841 -89.2165 -147.678 -68.5752 28.5789 66.5626 -111.479 58.1878 54.8389 GPRESSAVG: 381320 -51.9365 -83.1037 -148.407 -60.0783 26.6659 62.2982 -113.251 67.4051 55.551 TIMING: 381320 CPU: 1213.33, 0.00311093/step Wall: 1213.33, 0.00311093/step, 0.102557 hours remaining, 237.941406 MB of memory in use. ENERGY: 381320 4015.6396 20609.8478 14672.3895 247.4473 -203281.2461 3171.2881 113.1116 0.0000 52295.9305 -108155.5916 300.5454 -160451.5221 -107790.9016 300.2538 -180.2545 -155.1048 765814.7424 10.4446 10.0935 PRESSURE: 381360 -37.5861 -303.987 -8.05033 -308.266 -158.335 36.195 -64.9287 -45.2198 146.428 GPRESSURE: 381360 42.301 -127.541 -71.9508 -236.793 -164.576 85.1735 -106.324 11.8109 149.347 PRESSAVG: 381360 -40.7278 -82.9333 39.7997 -81.3777 17.1057 102.057 -4.03626 42.9907 -23.6625 GPRESSAVG: 381360 -41.0811 -71.1871 38.8182 -94.3198 17.54 103.216 -10.5572 43.228 -22.3166 TIMING: 381360 CPU: 1213.45, 0.00308542/step Wall: 1213.45, 0.00308542/step, 0.101682 hours remaining, 237.941406 MB of memory in use. ENERGY: 381360 3947.5899 20532.2100 14620.4642 246.0725 -203134.1693 3155.3322 105.9226 0.0000 52344.2617 -108182.3162 300.8232 -160526.5779 -107824.0331 300.2514 -16.4978 9.0238 765297.5643 -15.7615 -15.2859 PRESSURE: 381400 16.5726 15.8602 -54.9823 -32.6305 -181.648 198.399 -139.016 86.702 66.8448 GPRESSURE: 381400 123.882 -20.9573 24.6292 -127.481 -198.19 304.655 -108.075 34.5748 52.5377 PRESSAVG: 381400 -77.2132 -14.4798 12.7254 -44.2904 -75.3383 177.435 -49.4616 68.3682 -77.4282 GPRESSAVG: 381400 -76.6094 -28.8162 10.5482 -43.959 -76.7899 175.911 -34.2138 62.4236 -78.4841 TIMING: 381400 CPU: 1213.57, 0.00310963/step Wall: 1213.57, 0.00310963/step, 0.102445 hours remaining, 237.941406 MB of memory in use. ENERGY: 381400 3971.2104 20517.6906 14647.6879 243.2982 -203071.3678 3122.4086 115.5817 0.0000 52248.2819 -108205.2086 300.2716 -160453.4904 -107843.5652 300.1058 -32.7434 -7.2566 765017.6018 -76.6599 -77.2945 PRESSURE: 381440 -109.214 -76.2396 -212.546 -156.124 -213.813 104.017 -283.537 75.5909 -128.102 GPRESSURE: 381440 -122.8 -35.9408 -269.457 -151.152 -108.228 74.2629 -296.293 42.4454 -145.658 PRESSAVG: 381440 -43.9421 -96.7615 20.3141 -163.845 0.208455 220.557 -63.4173 148.74 41.7385 GPRESSAVG: 381440 -38.2064 -92.8746 13.6641 -151.351 -1.0881 223.239 -74.0575 149 37.2058 TIMING: 381440 CPU: 1213.7, 0.00311736/step Wall: 1213.7, 0.00311736/step, 0.102665 hours remaining, 237.941406 MB of memory in use. ENERGY: 381440 3989.7730 20552.6170 14654.3142 241.0937 -202736.5133 2828.6426 113.5661 0.0000 52126.3514 -108230.1553 299.5709 -160356.5066 -107859.0073 299.8179 -150.3763 -125.5621 766348.4397 -0.6650 -0.6962 PRESSURE: 381480 -235.875 -60.0535 -97.2589 -162.195 -137.536 -126.756 -53.7736 -113.241 -42.1776 GPRESSURE: 381480 -213.993 -98.4209 -75.6273 -207.878 -148.613 -76.739 -134.251 -41.7749 -8.23849 PRESSAVG: 381480 59.5001 -59.4752 62.6401 -149.123 71.1453 -20.0957 37.5369 -28.9055 23.6449 GPRESSAVG: 381480 49.5053 -60.7901 74.66 -162.177 75.9068 -17.5119 35.9196 -22.8898 25.9409 TIMING: 381480 CPU: 1213.82, 0.00311381/step Wall: 1213.82, 0.00311382/step, 0.102514 hours remaining, 237.941406 MB of memory in use. ENERGY: 381480 4022.6722 20550.4913 14706.7204 247.7152 -202865.5839 2756.5197 107.6384 0.0000 52145.8223 -108328.0044 299.6828 -160473.8266 -107965.4540 299.9206 -138.5297 -123.6148 765676.4948 51.4301 50.4510 PRESSURE: 381520 119.117 92.8755 65.2581 4.29349 32.486 -262.896 178.782 -204.488 -148.815 GPRESSURE: 381520 205.634 177.697 58.2208 137.859 79.9098 -329.682 38.0615 -84.0576 -195.555 PRESSAVG: 381520 -161.091 112.386 -135.509 12.6194 81.1785 -111.216 -36.9758 -66.7434 -48.2316 GPRESSAVG: 381520 -156.009 119.244 -146.439 15.6475 80.19 -111.725 -40.9739 -60.9105 -49.7288 TIMING: 381520 CPU: 1213.95, 0.00309778/step Wall: 1213.95, 0.00309778/step, 0.101951 hours remaining, 237.941406 MB of memory in use. ENERGY: 381520 3993.4547 20421.5362 14616.1906 243.1208 -202772.1686 2796.1109 109.4313 0.0000 52220.3783 -108371.9459 300.1112 -160592.3242 -108000.1365 299.2315 0.9292 29.9963 765832.4390 -42.7147 -41.8494 PRESSURE: 381560 -303.651 -2.08908 -249.489 -53.6475 -105.094 151.067 -136.997 179.943 -358.016 GPRESSURE: 381560 -319.012 -90.8191 -258.601 -85.0483 -74.3564 113.84 -154.335 82.5149 -298.959 PRESSAVG: 381560 -158.048 62.656 -243.627 -5.40109 159.686 -103.17 -128.524 -64.3749 -43.3176 GPRESSAVG: 381560 -165.078 50.1549 -236.982 -0.966177 157.714 -106.967 -120.804 -75.7105 -36.6602 TIMING: 381560 CPU: 1214.07, 0.00312444/step Wall: 1214.07, 0.00312444/step, 0.102794 hours remaining, 237.941406 MB of memory in use. ENERGY: 381560 4049.2915 20576.4674 14628.2808 255.8471 -202886.0891 2834.6145 113.3683 0.0000 52031.2348 -108396.9847 299.0242 -160428.2196 -108049.8827 299.7501 -255.5872 -230.7759 767092.0510 -13.8934 -14.6750 PRESSURE: 381600 93.194 -124.272 14.9892 -108.496 -257.061 -183.76 43.6072 -163.739 118.799 GPRESSURE: 381600 105.202 -62.3455 -97.4418 -70.0389 -194.638 -185.643 59.7554 -175.034 135.846 PRESSAVG: 381600 11.717 102.479 -65.853 80.1471 91.4191 -69.8932 -1.12185 -40.2584 80.8724 GPRESSAVG: 381600 15.8113 110.288 -66.2069 80.4193 93.9575 -65.0197 -0.86821 -36.8624 74.168 TIMING: 381600 CPU: 1214.2, 0.00312437/step Wall: 1214.2, 0.00312437/step, 0.102757 hours remaining, 237.941406 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: 381600 3945.9071 20613.9649 14663.3408 250.9329 -203384.1482 3290.5297 105.2277 0.0000 52133.7196 -108380.5255 299.6132 -160514.2452 -108016.0883 299.3619 -15.0228 15.4699 766628.0381 61.3362 61.3123 PRESSURE: 381640 69.3291 61.5776 16.3129 133.207 65.2853 -20.7615 24.5089 -66.15 -109.548 GPRESSURE: 381640 69.5021 17.216 28.567 31.0976 111.64 15.2008 78.4373 -114.057 -82.193 PRESSAVG: 381640 17.344 -19.7743 3.1135 29.1515 108.032 -32.7535 10.8217 -50.178 -15.7366 GPRESSAVG: 381640 15.1204 -16.251 -4.37165 25.0543 104.908 -36.0817 15.0618 -61.5148 -9.94588 TIMING: 381640 CPU: 1214.32, 0.00313503/step Wall: 1214.32, 0.00313503/step, 0.103073 hours remaining, 237.941406 MB of memory in use. ENERGY: 381640 3970.7649 20583.7548 14641.8464 260.6824 -203008.9360 3009.3264 103.2712 0.0000 51979.0265 -108460.2634 298.7242 -160439.2898 -108089.7690 299.1661 8.3555 32.9831 766973.5835 36.5463 36.6942 PRESSURE: 381680 -67.6911 84.9153 -169.303 149.27 249.551 -195.6 -164.632 -205.358 -214.893 GPRESSURE: 381680 -25.314 203.854 -228.494 60.4039 310.084 -196.768 -175.757 -144.378 -236.108 PRESSAVG: 381680 -66.9193 -72.4358 -29.6207 0.721894 8.17274 8.29176 -17.8569 -22.4299 10.9054 GPRESSAVG: 381680 -62.6777 -68.4512 -20.7898 1.76035 7.8767 9.84805 -29.9866 -12.7042 7.27624 TIMING: 381680 CPU: 1214.45, 0.00314849/step Wall: 1214.45, 0.00314849/step, 0.10348 hours remaining, 237.941406 MB of memory in use. ENERGY: 381680 3982.1496 20555.8644 14628.8696 253.6169 -203730.1541 3404.0566 114.7189 0.0000 52218.4555 -108572.4227 300.1002 -160790.8782 -108211.4809 299.6473 -11.0112 16.2206 765453.1634 -15.9471 -15.8416 PRESSURE: 381720 -67.1781 18.8834 -41.2499 69.4511 123.732 15.1246 -109.609 -0.0868668 -136.227 GPRESSURE: 381720 -24.806 68.8453 30.3825 190.439 141.351 -64.156 -105.604 0.475459 -103.906 PRESSAVG: 381720 -45.6712 7.52127 -2.52584 70.9859 59.6026 -52.3847 -39.7789 -50.9108 -40.1805 GPRESSAVG: 381720 -44.7114 10.1664 -3.78031 70.2638 57.9942 -49.3268 -30.3997 -57.318 -38.5312 TIMING: 381720 CPU: 1214.57, 0.00314451/step Wall: 1214.57, 0.00314451/step, 0.103315 hours remaining, 237.941406 MB of memory in use. ENERGY: 381720 3939.3688 20369.1960 14629.1880 235.5295 -202950.1311 2917.2805 113.9525 0.0000 52133.7025 -108611.9133 299.6131 -160745.6159 -108237.1891 299.8990 -26.5576 4.2130 765362.2020 -8.7497 -8.4161 PRESSURE: 381760 -159.299 -67.3657 13.8637 -46.5342 502.466 -46.8175 -76.333 -39.5825 -293.896 GPRESSURE: 381760 -56.5417 -80.7238 -47.6588 -148.45 465.017 -59.0364 -66.9561 15.8972 -268.305 PRESSAVG: 381760 -24.117 6.67656 126.648 30.4988 66.013 33.6375 40.9544 15.3866 -19.6011 GPRESSAVG: 381760 -24.0307 -6.69043 126.962 38.5907 68.0326 29.2853 34.6439 29.2704 -21.5212 TIMING: 381760 CPU: 1214.7, 0.00312143/step Wall: 1214.7, 0.00312143/step, 0.102522 hours remaining, 237.941406 MB of memory in use. ENERGY: 381760 3993.6200 20414.8720 14700.9525 252.8149 -203421.3677 3130.7372 106.6486 0.0000 52214.0496 -108607.6729 300.0749 -160821.7225 -108237.7954 299.5993 16.4238 46.7235 763584.0204 7.4317 7.4935 PRESSURE: 381800 391.628 37.7117 200.776 80.7948 -63.8743 -80.9078 151.404 -50.3191 -379.095 GPRESSURE: 381800 427.585 181.145 291.898 123.077 -5.08786 -49.2333 30.4194 -7.49902 -393.827 PRESSAVG: 381800 -34.6504 12.684 146.621 46.1672 -66.7955 2.89112 87.9979 6.45022 50.9752 GPRESSAVG: 381800 -36.1092 17.3493 143.408 42.93 -66.2132 -1.00998 94.8413 -0.633833 50.9035 TIMING: 381800 CPU: 1214.82, 0.00313579/step Wall: 1214.82, 0.0031358/step, 0.102959 hours remaining, 237.941406 MB of memory in use. ENERGY: 381800 3962.5794 20391.0206 14656.2150 234.7374 -203320.1216 3199.5553 103.7228 0.0000 52201.6988 -108570.5924 300.0039 -160772.2912 -108194.6949 299.0620 -17.1140 9.5567 764028.2624 -16.8236 -17.1396 PRESSURE: 381840 -554.817 -3.14495 66.5979 52.9359 -175.88 173.942 57.8902 243.35 230.316 GPRESSURE: 381840 -434.81 -50.5814 28.8213 38.222 -219.495 256.784 -26.6409 272.321 220.199 PRESSAVG: 381840 59.8801 -4.38893 106.597 53.669 -28.3041 9.66421 89.8438 60.9563 -24.826 GPRESSAVG: 381840 61.0869 -3.38671 109.833 45.3534 -30.1646 10.1943 92.7622 58.3388 -21.9468 TIMING: 381840 CPU: 1214.95, 0.00314228/step Wall: 1214.95, 0.00314228/step, 0.103137 hours remaining, 237.941406 MB of memory in use. ENERGY: 381840 3934.6445 20474.4792 14684.3682 257.3419 -203275.8133 3010.8857 119.2532 0.0000 52076.8390 -108718.0016 299.2863 -160794.8405 -108355.6065 299.2470 -166.7935 -144.7021 764789.4201 2.2500 2.9918 PRESSURE: 381880 -229.287 -231.314 40.661 -193.168 -82.7712 15.2459 -0.528389 151.815 -568.879 GPRESSURE: 381880 -199.927 -175.507 60.9878 -102.701 -62.4388 -10.7367 99.4522 201.3 -547.612 PRESSAVG: 381880 -21.543 11.1813 26.7281 58.5427 70.6339 -60.0691 -3.71957 51.993 0.417293 GPRESSAVG: 381880 -23.2386 14.4721 30.1953 63.162 73.5888 -51.7159 -5.05802 52.0443 -1.87939 TIMING: 381880 CPU: 1215.07, 0.00313504/step Wall: 1215.07, 0.00313504/step, 0.102864 hours remaining, 237.941406 MB of memory in use. ENERGY: 381880 4062.5781 20511.2907 14693.2775 246.7666 -203096.3437 2967.1170 117.8725 0.0000 51827.6613 -108669.7801 297.8543 -160497.4414 -108309.3423 298.8218 -293.6456 -269.9924 764713.8338 16.5027 16.1569 PRESSURE: 381920 -282.628 51.2572 180.676 37.9299 -347.135 -79.0476 77.9544 -25.963 -388.193 GPRESSURE: 381920 -325.614 58.0746 152.673 5.78551 -331.831 -124.37 78.3283 60.152 -281.065 PRESSAVG: 381920 7.06505 -1.61646 85.3168 12.0449 92.8499 -95.5392 10.0472 -2.96657 18.7278 GPRESSAVG: 381920 7.88746 -1.93941 79.3666 13.9419 90.9795 -97.3916 16.7789 2.94775 20.2228 TIMING: 381920 CPU: 1215.2, 0.00315387/step Wall: 1215.2, 0.00315388/step, 0.103447 hours remaining, 237.941406 MB of memory in use. ENERGY: 381920 3968.0984 20470.3539 14636.1640 241.1241 -202823.7498 2758.1332 104.2183 0.0000 51946.1674 -108699.4905 298.5353 -160645.6579 -108338.2083 299.2289 -339.3187 -312.8367 765472.0417 39.5476 39.6966 PRESSURE: 381960 -348.252 -30.152 -163.837 -71.9749 202.248 227.799 -261.94 205.586 -354.558 GPRESSURE: 381960 -343.661 3.91627 -120.054 -58.2991 194.827 174.446 -180.337 124.925 -255.9 PRESSAVG: 381960 -93.2 14.8413 176.964 -14.5878 62.365 -61.3324 73.6861 -57.9536 38.1344 GPRESSAVG: 381960 -97.0174 12.2707 174.165 -17.0039 65.9326 -60.1786 57.441 -65.2032 39.0721 TIMING: 381960 CPU: 1215.33, 0.00311134/step Wall: 1215.33, 0.00311134/step, 0.102017 hours remaining, 237.941406 MB of memory in use. ENERGY: 381960 4062.6546 20344.8585 14708.1652 226.6174 -202875.2394 2842.4081 110.0187 0.0000 51811.2879 -108769.2289 297.7602 -160580.5168 -108403.2581 298.2232 -166.8540 -134.9112 765336.3997 2.4331 2.6624 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: 382000 33.2066 282.965 200.515 220.735 -336.574 -242.897 199.504 -300.794 -139.48 GPRESSURE: 382000 36.1606 199.532 209.937 325.279 -272.871 -233.851 134.567 -268.924 -137.239 PRESSAVG: 382000 40.064 164.154 0.616382 107.488 12.7454 -6.51083 -54.3503 -42.7034 -80.811 GPRESSAVG: 382000 41.1705 160.12 -0.362295 112.848 9.68603 -9.52736 -46.9463 -37.3161 -78.8903 TIMING: 382000 CPU: 1215.51, 0.00452789/step Wall: 1215.51, 0.00452789/step, 0.148414 hours remaining, 238.066406 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: 382000 3956.0094 20346.9444 14649.0706 242.1388 -202528.5891 2495.5896 117.4189 0.0000 51845.4444 -108875.9731 297.9565 -160721.4175 -108508.5110 297.5058 -147.6158 -124.6498 765930.3936 -9.3339 -9.3446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 382000 PRESSURE: 382040 21.6714 -248.549 352.148 -283.381 -73.7555 333.74 470.047 214.891 64.7103 GPRESSURE: 382040 51.4897 -117.787 237.322 -281.28 -23.6381 289.62 649.683 179.206 62.1379 PRESSAVG: 382040 -20.4412 10.0126 34.4365 -38.5051 -48.1321 136.081 101.59 37.5399 117.449 GPRESSAVG: 382040 -19.3271 20.4316 37.4403 -40.4429 -43.978 141.058 93.0439 30.2052 112.432 TIMING: 382040 CPU: 1215.65, 0.00348749/step Wall: 1215.65, 0.00348749/step, 0.114273 hours remaining, 238.066406 MB of memory in use. ENERGY: 382040 3958.6024 20396.7415 14714.8575 259.6610 -203385.2275 3179.2806 111.8796 0.0000 51872.7574 -108891.4475 298.1135 -160764.2050 -108535.8820 297.7068 4.2087 29.9965 764395.1076 16.2919 16.3757 PRESSURE: 382080 -104.007 98.9428 55.8217 87.6616 -237.762 25.1775 209.647 -81.7092 -473.949 GPRESSURE: 382080 -243.414 132.462 1.36541 -44.7659 -169.899 157.162 12.3609 -29.3626 -340.573 PRESSAVG: 382080 -11.9943 -40.0058 -49.5243 -62.133 45.4859 99.002 92.7149 -21.2917 19.1629 GPRESSAVG: 382080 -12.8848 -49.1709 -49.0073 -63.2284 43.1699 101.488 92.6215 -14.3184 22.4297 TIMING: 382080 CPU: 1215.77, 0.00312384/step Wall: 1215.77, 0.00312384/step, 0.102323 hours remaining, 238.066406 MB of memory in use. ENERGY: 382080 4091.8239 20517.9635 14653.8823 260.1675 -203255.1054 2953.8414 108.6887 0.0000 51843.5321 -108825.2059 297.9455 -160668.7381 -108463.0666 297.9053 -271.9059 -251.2958 764130.0886 17.5515 17.5716 PRESSURE: 382120 -64.349 -201.933 107.482 -214.026 -100.174 59.8985 206.154 -12.0848 -58.846 GPRESSURE: 382120 21.256 -161.009 205.781 -325.549 -118.627 35.2759 96.593 -105.95 -34.5669 PRESSAVG: 382120 66.2542 52.5939 -39.3126 39.1517 -39.8119 50.0407 87.1034 -38.7548 -44.865 GPRESSAVG: 382120 59.8946 51.3198 -35.2081 33.9069 -37.3351 41.1486 90.0208 -33.2663 -41.1065 TIMING: 382120 CPU: 1215.9, 0.00310741/step Wall: 1215.9, 0.00310741/step, 0.10175 hours remaining, 238.066406 MB of memory in use. ENERGY: 382120 4014.1853 20539.0870 14707.6662 257.2036 -203002.7548 2948.3098 106.2251 0.0000 51641.9120 -108788.1657 296.7868 -160430.0777 -108428.1519 297.7386 -74.4564 -43.9793 764494.4490 -6.1409 -6.1823 PRESSURE: 382160 75.3118 191.576 -42.9568 151.969 -113.085 -106.896 35.7097 -125.682 -453.937 GPRESSURE: 382160 83.0921 228.348 -27.2539 158.451 -103.897 -38.0032 119.391 -119.951 -391.256 PRESSAVG: 382160 33.4766 82.6691 51.4725 56.0261 -61.7388 34.4829 143.947 -12.7339 57.081 GPRESSAVG: 382160 40.6553 90.4449 47.4968 61.0915 -64.973 35.2104 141.792 -23.0675 52.2677 TIMING: 382160 CPU: 1216.02, 0.00316016/step Wall: 1216.02, 0.00316016/step, 0.103442 hours remaining, 238.066406 MB of memory in use. ENERGY: 382160 3970.9925 20412.7290 14633.6286 251.5837 -202918.4949 2854.3773 107.8209 0.0000 51886.7361 -108800.6268 298.1938 -160687.3628 -108439.5548 297.9914 -163.9034 -137.3537 765364.3584 9.6063 9.3167 PRESSURE: 382200 166.8 84.0331 152.692 33.5512 407.948 28.3617 209.25 40.8502 -117.482 GPRESSURE: 382200 289.101 114.291 136.833 -56.2051 505.713 3.7854 141.464 92.7965 -252.664 PRESSAVG: 382200 16.7477 45.1011 -117.856 6.2564 -95.7671 23.8397 -48.2702 19.2359 -42.0343 GPRESSAVG: 382200 18.3285 41.9575 -118.784 1.06205 -93.7554 29.3788 -50.7148 13.1867 -46.6382 TIMING: 382200 CPU: 1216.15, 0.00313131/step Wall: 1216.15, 0.00313131/step, 0.102463 hours remaining, 238.066406 MB of memory in use. ENERGY: 382200 3938.8989 20537.2648 14661.5977 250.0379 -203408.4664 3061.0122 101.9458 0.0000 52015.2871 -108842.4220 298.9326 -160857.7091 -108478.4022 298.5908 152.4217 180.7165 763412.3038 -40.3513 -40.6884 PRESSURE: 382240 170.674 155.854 23.2054 97.255 -259.336 27.3991 4.82999 49.4458 172.319 GPRESSURE: 382240 97.667 103.306 -41.732 103.527 -180.93 13.4443 -43.9154 53.8942 249.109 PRESSAVG: 382240 -14.121 78.9382 -26.5555 17.8736 -21.0275 -8.0636 -13.7246 9.34091 19.9624 GPRESSAVG: 382240 -11.6025 81.8403 -27.6056 23.6683 -27.095 -17.2596 -2.74423 20.9614 24.4751 TIMING: 382240 CPU: 1216.27, 0.00313187/step Wall: 1216.27, 0.00313187/step, 0.102447 hours remaining, 238.066406 MB of memory in use. ENERGY: 382240 3952.7597 20429.6854 14671.7060 244.3038 -203208.6585 3018.3394 108.3729 0.0000 51955.7769 -108827.7143 298.5906 -160783.4913 -108463.5479 298.4605 27.8854 55.2819 763843.4213 -5.0620 -4.7408 PRESSURE: 382280 -188.431 -277.171 206.516 -331.678 29.2366 -151.862 120.256 -65.264 11.1147 GPRESSURE: 382280 -160.462 -117.951 260.537 -295.436 92.8017 -140.379 112.875 -90.0563 -4.65166 PRESSAVG: 382280 -3.07066 66.9112 59.0065 4.36468 -14.1712 -124.272 9.77214 -78.3249 50.518 GPRESSAVG: 382280 -8.43069 59.2151 67.36 -3.9408 -8.82152 -123.074 0.553515 -80.9521 48.9115 TIMING: 382280 CPU: 1216.4, 0.00314739/step Wall: 1216.4, 0.00314739/step, 0.10292 hours remaining, 238.066406 MB of memory in use. ENERGY: 382280 3878.8049 20400.3451 14716.4689 278.3557 -202876.9450 2845.1585 116.6956 0.0000 51881.9462 -108759.1701 298.1663 -160641.1163 -108405.7843 297.8945 -49.3600 -24.1039 764224.8520 11.0921 10.5531 PRESSURE: 382320 -306.967 107.002 78.5196 104.629 -166.827 -201.207 -62.7343 -79.0299 -155.411 GPRESSURE: 382320 -290.72 47.3719 58.9342 84.097 -90.2756 -244.037 0.704051 -50.0073 -172.598 PRESSAVG: 382320 -0.580763 -70.6531 83.3329 -97.4202 61.49 -109.947 -37.8931 5.69209 -75.0798 GPRESSAVG: 382320 1.15888 -62.7788 77.2741 -82.3738 60.1381 -105.472 -32.5627 0.630623 -75.4234 TIMING: 382320 CPU: 1216.52, 0.00312232/step Wall: 1216.52, 0.00312231/step, 0.102065 hours remaining, 238.066406 MB of memory in use. ENERGY: 382320 4028.6275 20351.7246 14726.1514 248.2264 -203063.0735 2846.8683 123.2690 0.0000 51953.6945 -108784.5119 298.5786 -160738.2064 -108414.5110 298.5203 -209.7351 -184.5311 765617.5648 -4.7235 -4.7088 PRESSURE: 382360 -27.5308 -5.64021 101.509 35.6217 200.701 85.1937 10.1499 147.4 -240.365 GPRESSURE: 382360 -23.3952 -49.4409 170.286 52.1527 241.659 4.32617 -71.7649 159.857 -211.282 PRESSAVG: 382360 -165.652 -76.5025 -6.66286 -52.7252 137.534 -8.50202 -131.87 88.6134 11.424 GPRESSAVG: 382360 -169.126 -87.7406 -3.40107 -58.3683 138.386 -8.30064 -134.119 102.065 14.9066 TIMING: 382360 CPU: 1216.65, 0.00313767/step Wall: 1216.65, 0.00313768/step, 0.102532 hours remaining, 238.066406 MB of memory in use. ENERGY: 382360 3972.9136 20321.7966 14664.8423 237.6223 -203168.9966 2920.0705 121.1851 0.0000 52277.6827 -108652.8835 300.4406 -160930.5662 -108296.8473 298.7610 -22.3982 2.3272 766411.2887 -5.5647 -5.2778 PRESSURE: 382400 120.676 -142.275 -29.866 -136.921 222.507 83.6328 0.444866 142.514 59.971 GPRESSURE: 382400 135.512 -152.167 53.2708 -155.609 320.765 65.0804 -119.971 147.839 32.398 PRESSAVG: 382400 0.909744 -8.27806 76.7465 20.5604 2.30973 13.6717 44.5287 60.537 -2.70089 GPRESSAVG: 382400 4.04625 -0.793841 70.5157 14.77 0.0721417 7.35201 48.0678 57.3671 -2.75433 TIMING: 382400 CPU: 1216.77, 0.00315875/step Wall: 1216.77, 0.00315875/step, 0.103186 hours remaining, 238.066406 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: 382400 3973.9939 20319.6422 14723.2021 241.2001 -203259.4782 3233.5161 115.7836 0.0000 52029.5486 -108622.5916 299.0145 -160652.1402 -108253.1107 298.2115 134.3844 162.8917 765908.9174 0.1729 0.4547 PRESSURE: 382440 70.6831 7.75464 65.9989 -41.7255 -272.982 -61.0654 182.715 -46.5186 96.5224 GPRESSURE: 382440 85.4562 139.519 -1.27429 -170.89 -179.235 -12.2826 258.495 -132.858 56.1039 PRESSAVG: 382440 -148.233 -48.4142 20.2257 -74.6379 137.847 -101.718 109.561 -63.2514 54.6511 GPRESSAVG: 382440 -142.829 -42.3147 23.5537 -77.5519 134.762 -93.3623 93.6314 -62.4479 51.972 TIMING: 382440 CPU: 1216.9, 0.00314294/step Wall: 1216.9, 0.00314294/step, 0.102634 hours remaining, 238.066406 MB of memory in use. ENERGY: 382440 4001.6191 20331.7224 14659.9444 252.1993 -202898.5273 2876.9001 115.6082 0.0000 52041.3188 -108619.2149 299.0822 -160660.5338 -108259.8122 299.0124 -35.2588 -12.5582 766702.6489 14.7550 14.6351 PRESSURE: 382480 -152.146 -196.009 -62.0088 -226.535 379.735 19.4415 52.8399 10.5686 -205.887 GPRESSURE: 382480 -32.3871 -249.391 -15.9885 -267.098 326.781 44.1456 149.919 -0.549024 -183.226 PRESSAVG: 382480 -170.581 36.0619 -40.9239 -11.11 146.584 -41.9258 81.8214 -37.8488 41.898 GPRESSAVG: 382480 -176.445 34.2568 -35.9324 -14.9213 150.989 -46.1881 87.8204 -47.2218 43.2744 TIMING: 382480 CPU: 1217.03, 0.00315401/step Wall: 1217.03, 0.00315401/step, 0.102961 hours remaining, 238.066406 MB of memory in use. ENERGY: 382480 3941.5700 20521.7965 14675.7691 254.1150 -203654.1416 3490.6805 115.9343 0.0000 51952.5533 -108701.7230 298.5720 -160654.2763 -108343.8626 298.8501 7.2339 37.0557 765583.1969 5.9671 5.9397 PRESSURE: 382520 174.607 -31.2723 139.407 -23.7999 -210.821 -107.111 200.019 -146.472 -92.952 GPRESSURE: 382520 128.538 -33.2246 151.15 -55.5823 -101.229 -48.7648 195.337 -133.059 -95.1972 PRESSAVG: 382520 -119.223 -80.7401 -11.4136 -81.176 88.5723 -95.4346 82.1739 -134.635 -22.7199 GPRESSAVG: 382520 -116.11 -85.8423 -14.8609 -71.645 84.1458 -98.6192 73.7881 -130.995 -21.5402 TIMING: 382520 CPU: 1217.15, 0.00315419/step Wall: 1217.15, 0.00315419/step, 0.102932 hours remaining, 238.066406 MB of memory in use. ENERGY: 382520 3981.2834 20410.4572 14639.0666 251.9429 -203273.6472 3148.7246 111.6440 0.0000 52069.2957 -108661.2328 299.2430 -160730.5285 -108294.0986 298.5026 -43.0554 -22.6295 766871.8461 -17.7901 -17.8347 PRESSURE: 382560 -295.447 159.43 198.962 172.408 -395.001 68.2508 164.532 60.8824 -225.63 GPRESSURE: 382560 -198.162 129.03 224.834 109.973 -350.114 -21.9044 224.201 -47.8526 -287.13 PRESSAVG: 382560 -47.6611 -38.6612 43.3677 -34.9127 -26.661 41.7911 55.658 15.6759 -42.6031 GPRESSAVG: 382560 -52.5277 -36.4422 43.6421 -47.1372 -19.5715 48.132 67.4809 10.4746 -42.8856 TIMING: 382560 CPU: 1217.28, 0.00310815/step Wall: 1217.28, 0.00310814/step, 0.101394 hours remaining, 238.066406 MB of memory in use. ENERGY: 382560 3892.4214 20432.0609 14702.4785 252.9801 -203292.8995 2964.9629 115.8823 0.0000 52211.2131 -108720.9003 300.0586 -160932.1134 -108357.1340 299.5531 -305.3594 -278.4684 767686.8016 -38.9751 -38.3283 PRESSURE: 382600 194.596 -197.114 224.632 -160.987 -44.8603 -195.757 165.869 -261.093 517.86 GPRESSURE: 382600 292.099 -136.266 227.583 -182.059 -29.4323 -194.782 182.281 -202.535 482.437 PRESSAVG: 382600 -78.5829 -88.0594 16.0748 -60.9988 100.103 -42.4615 -43.7621 -62.7361 28.2811 GPRESSAVG: 382600 -72.2972 -95.4417 7.36371 -52.0611 96.5726 -41.7438 -41.6535 -56.0561 25.7085 TIMING: 382600 CPU: 1217.4, 0.0031276/step Wall: 1217.4, 0.00312761/step, 0.101995 hours remaining, 238.066406 MB of memory in use. ENERGY: 382600 3951.5705 20334.2128 14738.3270 230.9328 -203427.1625 3347.7691 115.6444 0.0000 52012.3475 -108696.3584 298.9157 -160708.7059 -108341.6951 299.3447 222.5318 248.3681 766530.9830 16.6004 16.6613 PRESSURE: 382640 192.56 -27.6403 34.1143 -38.6001 166.066 -90.0962 15.6596 -157.245 185.158 GPRESSURE: 382640 250.986 -13.2495 57.5389 -48.6639 168.335 -85.3844 -16.1102 -216.187 198.44 PRESSAVG: 382640 5.79831 -124.389 78.7536 -106.715 -54.9122 -63.7363 46.4649 -133.831 8.04604 GPRESSAVG: 382640 4.7447 -113.443 92.5399 -101.239 -55.4174 -62.653 38.5956 -143.498 7.74222 TIMING: 382640 CPU: 1217.53, 0.00313246/step Wall: 1217.53, 0.00313246/step, 0.102118 hours remaining, 238.066406 MB of memory in use. ENERGY: 382640 3949.2591 20458.2469 14780.8372 236.6572 -203792.3801 3496.0180 121.1015 0.0000 52012.5888 -108737.6714 298.9171 -160750.2602 -108377.2074 298.5060 181.2615 205.9202 766259.2187 -13.6893 -14.3102 PRESSURE: 382680 17.4701 234.207 -20.4005 156.573 -166.969 -192.434 30.4293 -282.206 -230.222 GPRESSURE: 382680 -61.2712 242.49 -79.1963 123.782 -94.3457 -309.692 -3.89782 -217.092 -139.322 PRESSAVG: 382680 -31.1234 123 -100.402 75.8213 32.5767 -19.4583 -78.9494 -104.808 -55.1395 GPRESSAVG: 382680 -31.4827 113.874 -108.778 68.6688 33.2102 -25.8449 -74.8203 -94.8333 -53.1452 TIMING: 382680 CPU: 1217.65, 0.00315894/step Wall: 1217.65, 0.00315893/step, 0.102946 hours remaining, 238.066406 MB of memory in use. ENERGY: 382680 3991.3882 20349.1765 14667.9410 238.9649 -203346.9368 3160.5141 120.4332 0.0000 52139.6471 -108678.8718 299.6473 -160818.5189 -108316.0634 298.6602 -126.5735 -98.3130 766364.6130 -17.8954 -17.1393 PRESSURE: 382720 -165.624 -80.5998 -137.442 -179.894 48.3989 237.673 -136.213 131.718 -18.9195 GPRESSURE: 382720 -94.3736 -24.341 -139.252 -197.324 98.9889 200.154 -133.48 60.1866 -67.2247 PRESSAVG: 382720 19.3262 16.8699 36.3866 -78.2621 10.6825 38.9996 69.0014 -62.8339 -7.80942 GPRESSAVG: 382720 15.5072 12.3088 34.1094 -72.6594 13.3363 35.2408 62.0466 -61.0568 -7.295 TIMING: 382720 CPU: 1217.78, 0.00313127/step Wall: 1217.78, 0.00313127/step, 0.10201 hours remaining, 238.066406 MB of memory in use. ENERGY: 382720 3986.1187 20532.4407 14721.7872 244.5322 -203207.6403 2961.8142 128.6911 0.0000 51959.3183 -108672.9379 298.6109 -160632.2562 -108316.5793 299.1314 -45.3816 -20.8698 765940.4747 7.3998 7.1828 PRESSURE: 382760 185.531 -171.87 46.7261 -260.769 -193.911 72.8212 27.4542 -18.0797 158.897 GPRESSURE: 382760 130.641 -185.005 19.8113 -203.139 -114.084 14.4045 -195.545 -1.77354 218.842 PRESSAVG: 382760 0.832793 55.7221 22.1428 -33.9483 25.1356 207.084 14.6256 108.541 74.8085 GPRESSAVG: 382760 2.57805 50.6687 25.1619 -39.3541 26.5986 210.438 27.595 107.784 73.5375 TIMING: 382760 CPU: 1217.9, 0.00312548/step Wall: 1217.9, 0.00312548/step, 0.101787 hours remaining, 238.066406 MB of memory in use. ENERGY: 382760 3892.2903 20390.5910 14773.3410 244.3069 -203222.0413 3090.6327 129.3877 0.0000 52012.9394 -108688.5521 298.9191 -160701.4915 -108323.8797 298.6891 50.1722 78.4665 765338.6573 33.5923 34.2381 PRESSURE: 382800 401.484 156.522 -84.4626 42.9698 279.761 -16.9563 -83.9544 -61.1532 88.2995 GPRESSURE: 382800 391.884 192.195 -93.3135 31.7548 323.456 -0.469775 -88.2215 -61.732 127.464 PRESSAVG: 382800 76.341 -23.2846 -31.6682 -119.206 10.6564 13.6991 -31.6281 -55.6108 11.9784 GPRESSAVG: 382800 77.9422 -10.9303 -35.99 -110.725 5.2209 15.4759 -31.0112 -56.1761 14.5333 TIMING: 382800 CPU: 1218.03, 0.00312816/step Wall: 1218.03, 0.00312817/step, 0.101839 hours remaining, 238.066406 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: 382800 3914.7886 20449.5434 14660.9083 260.8405 -203523.1845 3357.1553 118.2798 0.0000 52030.8738 -108730.7948 299.0221 -160761.6686 -108369.1294 299.5896 256.5149 280.9346 763449.5495 32.9919 32.5655 PRESSURE: 382840 176.226 221.05 -20.9436 139.205 127.695 296.344 -15.8583 292.235 -2.63192 GPRESSURE: 382840 202.799 101.26 -115.957 61.7887 172.409 295.299 67.217 213.549 25.0697 PRESSAVG: 382840 -28.4028 21.7529 -10.778 -78.167 69.9504 144.229 -10.3697 137.256 -12.7843 GPRESSAVG: 382840 -31.1006 17.9233 -20.2823 -91.153 76.548 149.011 -5.8671 138.061 -15.3144 TIMING: 382840 CPU: 1218.15, 0.00313011/step Wall: 1218.15, 0.0031301/step, 0.101867 hours remaining, 238.066406 MB of memory in use. ENERGY: 382840 3930.2264 20306.5994 14792.9997 252.3951 -203362.8285 3092.3688 128.2314 0.0000 52123.2815 -108736.7263 299.5532 -160860.0078 -108375.7752 299.0420 100.4297 133.4260 764198.8848 9.5878 10.0443 PRESSURE: 382880 -82.7915 -67.6864 215.075 -128.477 254.567 -7.04701 176.294 80.3349 198.747 GPRESSURE: 382880 1.83694 -126.89 241.822 -25.7224 260.669 140.815 90.0392 -13.912 188.272 PRESSAVG: 382880 -27.425 36.5758 2.26379 -33.4952 10.2628 58.1479 -13.4036 86.5899 150.781 GPRESSAVG: 382880 -25.3906 34.6123 13.0836 -20.7938 7.45892 56.531 -27.7586 87.1008 151.743 TIMING: 382880 CPU: 1218.28, 0.00311411/step Wall: 1218.28, 0.00311411/step, 0.101312 hours remaining, 238.066406 MB of memory in use. ENERGY: 382880 3987.4406 20426.9703 14692.0610 248.2403 -203604.6017 3188.5623 112.9417 0.0000 52224.6158 -108723.7698 300.1356 -160948.3856 -108359.4615 299.5836 123.5075 150.2596 764173.3610 44.5396 44.6039 PRESSURE: 382920 -172.725 144.293 -38.0044 120.512 -203.188 -87.2384 -91.4132 64.9091 -17.2342 GPRESSURE: 382920 -143.688 -1.6246 -107.752 157.829 -176.046 -146.797 -102.02 91.692 17.9343 PRESSAVG: 382920 12.4402 -44.9987 3.01932 -92.4028 130.902 -107.673 -53.891 14.9925 6.11887 GPRESSAVG: 382920 15.622 -43.9784 4.91509 -101.446 132.294 -95.3932 -47.7009 1.15707 -0.0260047 TIMING: 382920 CPU: 1218.4, 0.0031439/step Wall: 1218.4, 0.00314391/step, 0.102247 hours remaining, 238.066406 MB of memory in use. ENERGY: 382920 3995.4259 20408.3806 14713.8264 269.5816 -203391.1219 3144.4313 118.0544 0.0000 52020.0182 -108721.4035 298.9598 -160741.4217 -108361.4970 299.8958 -131.0490 -100.5999 765189.2339 49.8202 49.2966 PRESSURE: 382960 -288.739 266.726 -26.388 263.82 -203.214 -310.896 -59.9731 -122.622 88.3696 GPRESSURE: 382960 -363.278 295.93 -47.8279 332.181 -184.13 -297.709 -42.53 -149.613 216.362 PRESSAVG: 382960 33.7643 103.272 6.88991 96.636 -100.858 -192.904 -35.8994 -16.0386 -25.2877 GPRESSAVG: 382960 29.6787 106.966 15.2001 100.098 -108.5 -210.384 -41.2194 -6.13661 -12.6534 TIMING: 382960 CPU: 1218.53, 0.00310898/step Wall: 1218.53, 0.00310897/step, 0.101076 hours remaining, 238.066406 MB of memory in use. ENERGY: 382960 4015.0368 20433.4656 14627.3404 227.5924 -203442.2865 3047.5555 115.5068 0.0000 52358.3878 -108617.4011 300.9044 -160975.7889 -108254.0787 299.3763 -134.5276 -110.3487 765050.4083 -30.7939 -30.4916 PRESSURE: 383000 209.2 -62.8559 18.423 -49.1253 255.246 -50.2836 61.831 140.46 95.2305 GPRESSURE: 383000 309.398 -132.285 36.3444 -31.8796 229.042 -59.2403 -26.5131 133.695 100.695 PRESSAVG: 383000 104.394 -1.9446 25.4181 1.16349 -34.1843 -103.469 32.4315 100.594 -3.09157 GPRESSAVG: 383000 103.333 -5.86441 16.4462 6.42302 -29.0819 -98.3156 41.1616 105.13 -7.56148 TIMING: 383000 CPU: 1218.66, 0.00316417/step Wall: 1218.66, 0.00316418/step, 0.102836 hours remaining, 238.066406 MB of memory in use. ENERGY: 383000 3971.4185 20461.9416 14710.0252 244.1097 -203414.1989 3188.1848 113.0335 0.0000 52032.0501 -108693.4353 299.0289 -160725.4855 -108337.9841 299.8840 186.5588 213.0450 764782.5278 22.3727 22.2300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 383000 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: 383040 63.9268 134.117 -175.391 187.394 -385.806 67.5837 -119.852 78.5023 -57.4326 GPRESSURE: 383040 21.8848 196.022 -97.3647 130.006 -283.295 74.5878 -1.46064 7.38737 -48.8002 PRESSAVG: 383040 -9.97464 6.18051 4.94551 39.1199 54.005 -80.6861 58.4099 28.107 -9.23372 GPRESSAVG: 383040 -4.8186 9.24197 4.97492 31.4262 53.7921 -88.4027 59.6787 25.162 -14.7561 TIMING: 383040 CPU: 1218.9, 0.00599665/step Wall: 1218.9, 0.00599665/step, 0.194824 hours remaining, 238.191406 MB of memory in use. ENERGY: 383040 4014.4951 20518.0952 14667.6651 242.6952 -203206.7899 2954.2142 104.5580 0.0000 52086.9421 -108618.1250 299.3444 -160705.0671 -108257.9916 299.8945 -126.4374 -103.4034 765818.7299 11.5989 11.4058 PRESSURE: 383080 -157.379 -196.843 75.4619 -135.102 37.1393 189.192 106.532 88.8984 -7.7292 GPRESSURE: 383080 -88.4089 -332.68 -37.5214 -90.8804 113.002 216.149 2.5263 153.784 -68.8352 PRESSAVG: 383080 21.694 -83.7227 -19.8946 -20.2369 -81.7641 121.003 7.84371 67.6322 -28.7266 GPRESSAVG: 383080 18.7323 -79.6888 -25.0138 -12.3558 -83.7558 137.506 0.961572 68.4336 -22.8898 TIMING: 383080 CPU: 1219.02, 0.00313898/step Wall: 1219.02, 0.00313898/step, 0.101947 hours remaining, 238.191406 MB of memory in use. ENERGY: 383080 3932.1250 20471.5849 14657.3065 232.2679 -203129.6565 3106.5746 116.9719 0.0000 51863.4267 -108749.3989 298.0598 -160612.8256 -108388.1119 299.0426 -42.6565 -14.7475 765291.2758 -29.5989 -29.3045 PRESSURE: 383120 235.23 23.2208 -23.8917 46.3581 342.694 -18.2239 9.99992 -208.775 73.2663 GPRESSURE: 383120 179.38 -31.0972 -24.3178 94.9723 352.119 -94.0603 31.5663 -198.785 188.723 PRESSAVG: 383120 31.2115 -26.5071 -97.481 21.6048 98.1529 65.9405 -65.3331 -82.6152 43.058 GPRESSAVG: 383120 34.4774 -36.8841 -91.1064 8.87617 92.9632 56.5383 -53.368 -82.7664 44.4947 TIMING: 383120 CPU: 1219.15, 0.0031733/step Wall: 1219.15, 0.0031733/step, 0.103026 hours remaining, 238.191406 MB of memory in use. ENERGY: 383120 3973.1036 20556.6403 14732.1612 249.9046 -203677.3554 3498.7584 121.0882 0.0000 51915.4530 -108630.2462 298.3588 -160545.6991 -108272.2838 299.1395 217.0634 240.0740 764127.4398 57.4741 57.3118 PRESSURE: 383160 -105.27 55.2748 94.2736 17.7535 -362.479 312.978 94.7226 141.426 -74.7205 GPRESSURE: 383160 -8.77726 47.9295 63.806 -18.5946 -353.605 350.161 16.0623 128.285 -95.9126 PRESSAVG: 383160 147.725 76.7473 -23.0223 62.8441 -82.1385 235.944 0.893851 46.7039 -6.249 GPRESSAVG: 383160 135.619 87.0671 -14.3861 69.7854 -70.7738 236.068 -18.4325 42.0307 -6.01342 TIMING: 383160 CPU: 1219.27, 0.00309878/step Wall: 1219.27, 0.00309878/step, 0.100573 hours remaining, 238.191406 MB of memory in use. ENERGY: 383160 3952.1521 20456.7909 14726.6610 237.9344 -202828.5669 2769.3420 117.6115 0.0000 51889.8237 -108678.2515 298.2115 -160568.0752 -108316.6063 299.2545 -180.8231 -152.7650 766446.9054 19.7792 19.6106 PRESSURE: 383200 175.121 95.5473 64.3683 45.0816 72.8821 62.7357 31.9326 35.8228 218.928 GPRESSURE: 383200 244.065 42.6111 44.0676 19.9699 97.5585 69.1264 58.3037 -42.4732 189.065 PRESSAVG: 383200 36.9434 66.9184 81.4827 19.3216 -73.1593 82.8231 60.1119 -15.4058 -46.162 GPRESSAVG: 383200 47.8888 62.1376 77.0367 18.6795 -80.5008 79.7251 72.5549 -18.0178 -50.5104 TIMING: 383200 CPU: 1219.4, 0.00312311/step Wall: 1219.4, 0.00312311/step, 0.101327 hours remaining, 238.191406 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: 383200 3973.1241 20508.5578 14676.0731 254.6059 -203503.5824 3175.7064 114.3075 0.0000 52085.0443 -108716.1632 299.3335 -160801.2075 -108351.1930 298.9795 155.6435 176.8962 763736.9816 -27.4593 -27.7075 PRESSURE: 383240 84.2436 -58.1982 125.987 -89.1543 -206.853 -129.382 89.228 -111.001 39.9932 GPRESSURE: 383240 118.952 -76.3733 95.2473 -95.1195 -168.967 -135.105 126.425 -127.083 51.4778 PRESSAVG: 383240 51.0473 -52.6956 136.543 -92.3162 -88.8578 -91.583 95.8839 -98.3258 88.8996 GPRESSAVG: 383240 46.1544 -54.2972 134.443 -84.9264 -85.2189 -95.4338 81.118 -95.3344 90.3578 TIMING: 383240 CPU: 1219.52, 0.00313389/step Wall: 1219.52, 0.00313389/step, 0.101643 hours remaining, 238.191406 MB of memory in use. ENERGY: 383240 3928.0857 20507.4750 14644.1497 251.7241 -203239.1144 2880.9805 111.5100 0.0000 52228.8421 -108686.3473 300.1599 -160915.1894 -108325.1665 299.4500 -27.5386 0.4875 765390.7719 17.0297 17.0978 PRESSURE: 383280 0.595395 -117.125 57.7878 -136.326 349.92 19.4035 35.1682 56.8412 147.947 GPRESSURE: 383280 46.5186 -219.841 63.5497 -30.4434 331.666 37.2442 199.771 140.371 188.11 PRESSAVG: 383280 3.11524 -40.8066 89.8782 -67.3699 -60.3254 -112.862 62.2309 -83.0961 -4.58805 GPRESSAVG: 383280 4.20739 -43.524 88.888 -69.4894 -63.4686 -102.787 83.493 -87.4791 -2.79444 TIMING: 383280 CPU: 1219.65, 0.00309136/step Wall: 1219.65, 0.00309136/step, 0.100229 hours remaining, 238.191406 MB of memory in use. ENERGY: 383280 4039.2098 20453.5602 14656.5159 261.3371 -203357.7557 2943.0249 109.2272 0.0000 52325.5773 -108569.3033 300.7158 -160894.8806 -108208.8446 299.7913 166.1539 188.7650 764924.7092 -20.5994 -20.6852 PRESSURE: 383320 -494.89 15.2351 433.436 19.8765 -201.166 -63.6741 438.365 -4.29982 29.3061 GPRESSURE: 383320 -459.384 -105.57 403.392 -0.270975 -85.7336 -106.299 305.748 61.3578 -9.77163 PRESSAVG: 383320 -58.3884 -68.7265 134.466 -81.4154 201.54 -0.816819 124.05 62.9196 -30.9937 GPRESSAVG: 383320 -58.1174 -63.3587 135.116 -82.1978 205.781 -15.2225 111.07 70.0557 -34.474 TIMING: 383320 CPU: 1219.77, 0.00311917/step Wall: 1219.77, 0.00311917/step, 0.101096 hours remaining, 238.191406 MB of memory in use. ENERGY: 383320 3965.0824 20327.3012 14615.0028 246.7384 -203539.0721 3085.7430 115.2460 0.0000 52608.3767 -108575.5817 302.3411 -161183.9584 -108195.9736 300.1203 -222.2499 -184.9630 765139.0408 37.3861 37.7300 PRESSURE: 383360 128.218 -52.1629 -85.2086 -9.9229 -130.454 29.9592 -79.6206 53.7137 -312.483 GPRESSURE: 383360 124.693 -121.08 -107.299 62.8146 -105.714 29.4746 -60.1135 -1.91123 -275.32 PRESSAVG: 383360 -25.0864 -62.796 -56.2466 -39.4304 -18.2589 -75.6521 -53.8958 -37.4051 8.09914 GPRESSAVG: 383360 -28.2401 -61.7757 -60.3413 -45.0594 -21.3626 -62.2008 -52.6717 -37.6791 14.0708 TIMING: 383360 CPU: 1219.9, 0.00311405/step Wall: 1219.9, 0.00311405/step, 0.100895 hours remaining, 238.191406 MB of memory in use. ENERGY: 383360 4023.9648 20529.9285 14674.3552 257.0836 -203381.7892 2961.1714 112.2646 0.0000 52230.8147 -108592.2063 300.1712 -160823.0210 -108228.4349 299.9699 -104.9064 -85.4469 765472.4998 -11.7487 -11.8440 PRESSURE: 383400 -106.203 62.8903 -228.769 73.029 6.40535 -349.788 -225.396 -329.84 -23.8137 GPRESSURE: 383400 -61.961 118.996 -203.212 91.1152 10.7789 -323.839 -207.352 -275.116 4.95215 PRESSAVG: 383400 84.965 22.2685 16.8432 58.4292 -57.4187 0.382158 29.2194 14.3919 39.4624 GPRESSAVG: 383400 94.0637 33.2118 29.8938 55.902 -57.8092 4.83808 25.5229 10.629 32.544 TIMING: 383400 CPU: 1220.02, 0.00310831/step Wall: 1220.02, 0.00310831/step, 0.100675 hours remaining, 238.191406 MB of memory in use. ENERGY: 383400 3998.0069 20562.2644 14684.2282 237.8524 -203397.7653 3124.1620 112.5090 0.0000 51980.7610 -108697.9814 298.7341 -160678.7424 -108331.8829 299.0361 -41.2039 -15.4100 764893.7992 22.3362 22.9328 PRESSURE: 383440 5.34461 -166.826 -134.969 -179.881 -218.702 149.625 -179.387 180.826 108.995 GPRESSURE: 383440 53.1831 -129.23 -109.293 -179.809 -167.887 130.116 -235.364 121.924 94.1301 PRESSAVG: 383440 114.517 -39.2527 -38.048 -51.3072 -51.8712 -183.47 -61.1271 -146.924 12.9158 GPRESSAVG: 383440 108.942 -53.0952 -51.078 -43.1334 -52.5104 -190.92 -49.5227 -148.423 17.6341 TIMING: 383440 CPU: 1220.14, 0.00312433/step Wall: 1220.14, 0.00312433/step, 0.101159 hours remaining, 238.191406 MB of memory in use. ENERGY: 383440 3927.3279 20680.2750 14643.0128 253.5123 -203244.7275 2941.3533 117.3245 0.0000 51928.2861 -108753.6357 298.4326 -160681.9218 -108390.2767 298.8883 -34.7875 -6.8580 764495.7128 25.1873 24.6885 PRESSURE: 383480 -11.2194 -164.904 190.057 -185.784 -107.798 -112.589 95.1399 -39.5205 -486.254 GPRESSURE: 383480 73.8432 -139.883 250.422 -237.813 -133.099 -178.532 62.4094 80.8073 -463.496 PRESSAVG: 383480 104.363 -85.9522 68.506 -105.417 -73.6903 44.3029 3.22121 98.9439 -0.293684 GPRESSAVG: 383480 106.776 -79.1053 72.0171 -109.592 -71.4772 51.3116 8.37137 102.715 -4.30692 TIMING: 383480 CPU: 1220.27, 0.00312419/step Wall: 1220.27, 0.00312419/step, 0.10112 hours remaining, 238.191406 MB of memory in use. ENERGY: 383480 3940.5255 20580.1210 14616.2266 247.3092 -203252.1797 2865.3782 112.7286 0.0000 52155.9865 -108733.9041 299.7412 -160889.8906 -108368.3434 299.4403 -201.7570 -174.2505 764723.2308 10.1263 10.3306 PRESSURE: 383520 113.414 140.828 366.92 159.441 -94.8226 70.2667 173.718 107.195 -132.183 GPRESSURE: 383520 182.579 19.5344 346.449 208.399 -47.6809 111.778 213.419 101.007 -176.477 PRESSAVG: 383520 -9.83082 59.7236 148.27 56.2418 -0.403516 -99.6294 -9.20696 -59.4237 -20.4987 GPRESSAVG: 383520 -12.6223 60.9122 153.429 50.5035 0.245955 -103.634 -25.3193 -66.9545 -18.3191 TIMING: 383520 CPU: 1220.39, 0.00311205/step Wall: 1220.39, 0.00311206/step, 0.100692 hours remaining, 238.191406 MB of memory in use. ENERGY: 383520 3988.4907 20470.1272 14712.0623 252.1917 -202771.8603 2761.8362 120.7762 0.0000 51829.9147 -108636.4613 297.8672 -160466.3760 -108280.3590 298.8788 -37.8640 -13.8598 766004.2693 -10.2443 -10.2318 PRESSURE: 383560 -139.516 -196.609 244.265 -167.618 -273.796 158.311 105.755 196.008 -167.684 GPRESSURE: 383560 -131.82 -239.702 332.851 -199.08 -234.152 189.273 71.1329 192.61 -140.372 PRESSAVG: 383560 -4.10512 -9.4149 253.116 11.508 26.9841 47.3663 87.6536 98.1827 4.40107 GPRESSAVG: 383560 0.33434 -19.3179 248.903 17.4028 29.1386 56.6449 97.4369 103.364 0.635505 TIMING: 383560 CPU: 1220.52, 0.00312907/step Wall: 1220.52, 0.00312907/step, 0.101208 hours remaining, 238.191406 MB of memory in use. ENERGY: 383560 3931.8645 20595.3132 14639.2266 239.4488 -202737.7275 2742.0739 128.7397 0.0000 51946.8137 -108514.2470 298.5391 -160461.0608 -108152.4093 299.0104 -193.6651 -168.7815 766349.2929 9.0933 10.0361 PRESSURE: 383600 -325.308 -17.9912 -114.456 0.49851 -397.749 11.9809 -144.455 27.7 -420.347 GPRESSURE: 383600 -301.628 -2.76113 -76.4728 -44.7382 -317.741 -55.3076 -204.089 34.2187 -456.901 PRESSAVG: 383600 -15.1214 7.54232 56.0459 25.5582 9.43898 56.3748 -34.256 78.0801 -64.4538 GPRESSAVG: 383600 -17.2179 4.15318 58.2236 29.8139 5.46768 46.7622 -34.0759 78.7248 -58.6042 TIMING: 383600 CPU: 1220.64, 0.00311332/step Wall: 1220.64, 0.00311332/step, 0.100664 hours remaining, 238.191406 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: 383600 4039.7833 20492.5308 14711.9501 249.5449 -202928.7445 2805.8241 120.5248 0.0000 52051.8362 -108456.7501 299.1426 -160508.5864 -108086.1805 299.2346 -381.1344 -358.7565 765784.7924 -23.3787 -23.4514 PRESSURE: 383640 153.894 27.6403 -188.224 -3.123 104.081 -0.427376 -107.862 44.4975 -277.629 GPRESSURE: 383640 226.118 10.1019 -131.061 -63.6613 118.103 48.1065 -101.807 10.8962 -289.157 PRESSAVG: 383640 28.0737 -95.2737 -27.1252 -96.8984 -68.1088 50.7827 4.33441 83.4031 -12.5661 GPRESSAVG: 383640 27.3714 -82.0174 -25.8751 -102.93 -69.5663 56.9018 -1.04064 78.5347 -10.9888 TIMING: 383640 CPU: 1220.77, 0.00312366/step Wall: 1220.77, 0.00312366/step, 0.100964 hours remaining, 238.191406 MB of memory in use. ENERGY: 383640 3967.3433 20462.4713 14633.6290 240.1376 -203103.3235 3021.9862 105.0712 0.0000 52223.8042 -108448.8807 300.1309 -160672.6849 -108085.1191 298.9665 -6.5512 18.3550 765332.1486 -17.5338 -17.7279 PRESSURE: 383680 107.886 91.4279 -70.3748 86.3177 459.06 -57.8507 13.1394 -59.8156 392.329 GPRESSURE: 383680 200.352 218.005 -26.2495 33.5376 522.337 -47.5294 -173.474 -29.4642 316.874 PRESSAVG: 383680 -20.3391 53.8336 -25.4491 29.9815 -6.82188 -19.0818 55.1922 10.0986 -8.67233 GPRESSAVG: 383680 -19.6323 50.3386 -30.6898 29.3971 -5.13172 -30.9963 50.095 18.6897 -10.6226 TIMING: 383680 CPU: 1220.89, 0.00311393/step Wall: 1220.89, 0.00311393/step, 0.100615 hours remaining, 238.191406 MB of memory in use. ENERGY: 383680 3969.1359 20629.8279 14672.4061 247.0472 -203192.0353 3187.9021 111.5039 0.0000 51964.5643 -108409.6479 298.6411 -160374.2122 -108047.7914 300.1615 319.7586 346.5212 765033.3660 -11.9444 -11.7955 PRESSURE: 383720 -9.6858 -4.03629 -103.775 69.4613 -276.583 10.2643 -49.3433 -88.4631 135.436 GPRESSURE: 383720 -13.1388 9.68238 -14.7022 38.0038 -255.075 8.8097 -47.7248 -174.597 189.549 PRESSAVG: 383720 28.6888 -49.6585 -129.736 -16.0002 1.5525 -80.8481 -53.4371 -147.102 -1.05485 GPRESSAVG: 383720 25.2822 -48.601 -124.505 -11.5654 4.34514 -75.2321 -50.3229 -143.285 -0.543959 TIMING: 383720 CPU: 1221.02, 0.00309452/step Wall: 1221.02, 0.00309452/step, 0.0999529 hours remaining, 238.191406 MB of memory in use. ENERGY: 383720 4037.3973 20520.8917 14664.2256 251.3025 -202993.8951 3061.7857 125.5918 0.0000 51892.2666 -108440.4338 298.2256 -160332.7005 -108088.3941 300.1239 -50.2775 -26.2216 766710.6089 9.7288 9.6945 PRESSURE: 383760 -121.023 -71.6755 211.846 41.3766 -136.27 -52.1237 235.477 -163.601 -220.979 GPRESSURE: 383760 -102.56 -120.035 252.502 35.0649 -34.0883 -83.4404 60.975 -216.462 -257.992 PRESSAVG: 383760 -46.9431 -137.445 -45.6867 -40.4157 -21.9055 -31.6695 6.16361 -132.247 52.8631 GPRESSAVG: 383760 -41.989 -137.028 -40.0506 -45.4856 -26.5284 -29.951 1.77616 -136.042 53.2998 TIMING: 383760 CPU: 1221.14, 0.00311849/step Wall: 1221.14, 0.00311849/step, 0.100692 hours remaining, 238.191406 MB of memory in use. ENERGY: 383760 4014.3902 20479.6873 14667.9022 254.9068 -203059.9989 2860.0866 127.1476 0.0000 52145.4059 -108510.4724 299.6804 -160655.8783 -108146.9419 299.1843 -159.4244 -131.5467 765963.0633 -5.3285 -5.0725 PRESSURE: 383800 -52.8029 202.66 -35.2766 293.269 -259.157 59.7683 -103.027 47.2659 -311.602 GPRESSURE: 383800 16.7167 99.6315 152.218 163.391 -189.34 17.336 -5.23691 30.5087 -367.246 PRESSAVG: 383800 50.4268 -116.36 19.7164 -18.6429 -51.5634 0.426169 -10.1763 -73.0465 -17.645 GPRESSAVG: 383800 49.478 -120.54 14.3225 -12.8881 -51.1886 2.43972 -2.3082 -81.6912 -15.2682 TIMING: 383800 CPU: 1221.27, 0.00311386/step Wall: 1221.27, 0.00311386/step, 0.100508 hours remaining, 238.191406 MB of memory in use. ENERGY: 383800 4064.8214 20549.5782 14719.9012 250.6166 -203288.1545 2995.8557 113.6965 0.0000 52069.0794 -108524.6055 299.2417 -160593.6849 -108166.9632 299.4719 -207.8541 -179.9565 766420.5939 -6.2605 -5.6596 PRESSURE: 383840 -184.197 -107.003 109.141 -53.0392 -4.39227 -85.6737 -0.24932 -12.2462 162.428 GPRESSURE: 383840 -168.494 -66.1582 7.18279 -24.6378 47.2056 -70.2701 -61.5983 64.5292 175.919 PRESSAVG: 383840 -27.0658 -80.161 63.0394 -3.59117 -24.4965 -86.505 -40.3153 -49.3902 49.3818 GPRESSAVG: 383840 -23.7976 -76.8011 55.9627 -2.36168 -25.2867 -88.3032 -36.9474 -46.7115 45.9093 TIMING: 383840 CPU: 1221.39, 0.00309292/step Wall: 1221.39, 0.00309292/step, 0.0997981 hours remaining, 238.191406 MB of memory in use. ENERGY: 383840 4047.0392 20394.2656 14636.8485 246.0408 -203144.4714 2916.3082 115.3505 0.0000 52198.6825 -108589.9361 299.9865 -160788.6186 -108229.5463 299.4805 -8.7205 18.2102 765549.2922 -0.7268 -1.0583 PRESSURE: 383880 -256.085 -77.4793 -116.256 -47.6112 -355.981 -48.3983 -155.575 54.0173 -65.1724 GPRESSURE: 383880 -240.651 2.35006 -73.0773 -40.198 -329.293 -100.053 -108.877 -39.4275 -20.6754 PRESSAVG: 383880 37.0744 -37.5737 -24.6641 4.76923 29.9706 -138.319 -96.2239 -32.9555 -91.3315 GPRESSAVG: 383880 30.6277 -37.31 -20.2963 6.8574 31.8539 -142.26 -93.8177 -29.7386 -86.3734 TIMING: 383880 CPU: 1221.51, 0.00310618/step Wall: 1221.51, 0.00310618/step, 0.100192 hours remaining, 238.191406 MB of memory in use. ENERGY: 383880 4084.3223 20465.5189 14635.3939 245.0386 -202903.7428 2791.7380 117.1285 0.0000 52058.1558 -108506.4468 299.1789 -160564.6026 -108147.9171 299.3133 -225.7462 -196.8731 765984.1611 -8.0955 -7.9639 PRESSURE: 383920 79.7944 -120.386 -75.7745 -125.962 -28.9709 100.117 -32.3175 180.409 -257.774 GPRESSURE: 383920 111.104 -57.7948 -103.905 -182.926 -9.97079 106.481 -8.48246 225.592 -252.369 PRESSAVG: 383920 48.3328 44.6109 -13.9911 51.1161 33.1363 -55.6848 0.5163 30.2583 -17.5191 GPRESSAVG: 383920 49.7379 39.9317 -15.3844 49.5882 35.4428 -48.8202 -7.25752 26.5281 -21.5429 TIMING: 383920 CPU: 1221.64, 0.00310836/step Wall: 1221.64, 0.00310836/step, 0.100227 hours remaining, 238.191406 MB of memory in use. ENERGY: 383920 3996.5243 20509.8809 14696.9895 255.3929 -203257.9625 2965.2229 112.4042 0.0000 52090.7142 -108630.8335 299.3661 -160721.5477 -108261.1310 299.2634 -68.9834 -50.4117 764914.9635 21.3167 21.2126 PRESSURE: 383960 -36.413 112.078 222.113 76.6825 -85.6204 56.3971 266.693 71.9618 91.1088 GPRESSURE: 383960 28.2304 129.543 242.409 73.6637 -84.7366 -38.6294 203.672 120.138 103.797 PRESSAVG: 383960 93.1405 -17.7418 1.97132 -35.8746 -38.5768 -55.4018 38.5062 0.733438 -28.6918 GPRESSAVG: 383960 97.4731 -7.3835 1.83433 -38.5907 -44.4504 -56.4025 32.766 -6.98086 -27.5392 TIMING: 383960 CPU: 1221.76, 0.0031339/step Wall: 1221.76, 0.0031339/step, 0.101016 hours remaining, 238.191406 MB of memory in use. ENERGY: 383960 3966.3234 20564.6131 14651.3583 263.4489 -203276.0317 2912.8397 116.8576 0.0000 52080.9451 -108719.6456 299.3099 -160800.5907 -108358.7207 299.5584 -10.3082 15.7635 764707.6756 8.6240 8.4945 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 377.799 -68.7596 -121.104 -91.6748 -11.0788 228.536 -132.828 221.73 326.938 GPRESSURE: 384000 342.355 -53.7266 -80.3963 0.946409 47.0715 187.611 -60.2718 175.293 372.058 PRESSAVG: 384000 -16.5777 48.3151 26.1299 14.2453 -9.12176 69.1745 44.0511 71.1244 -20.7108 GPRESSAVG: 384000 -23.9842 42.199 22.1042 10.1301 -4.28215 72.7133 56.0179 82.6817 -18.7293 TIMING: 384000 CPU: 1221.96, 0.00497681/step Wall: 1221.96, 0.0049768/step, 0.160364 hours remaining, 238.191406 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: 384000 3961.5915 20556.0273 14683.1227 256.0305 -203614.5646 3325.9334 122.6471 0.0000 52017.8013 -108691.4108 298.9470 -160709.2121 -108334.2836 299.6098 231.2197 253.8282 764383.2887 -15.4701 -15.6652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 384000 PRESSURE: 384040 163.399 125.845 122.979 110.699 228.01 -44.2747 75.8051 -115.879 155.478 GPRESSURE: 384040 303.402 154.522 147.209 102.564 150.885 -88.5494 127.447 -159.201 189.176 PRESSAVG: 384040 -15.7265 45.8686 -10.7875 21.0957 -101.008 125.074 -34.1766 91.1483 18.6092 GPRESSAVG: 384040 -12.504 49.7903 -1.92677 23.5372 -103.285 109.806 -39.511 95.4051 17.9972 TIMING: 384040 CPU: 1222.11, 0.00370094/step Wall: 1222.11, 0.00370095/step, 0.119212 hours remaining, 238.191406 MB of memory in use. ENERGY: 384040 3971.0024 20531.6015 14702.2818 231.6375 -203974.3727 3569.3852 114.7589 0.0000 52223.1510 -108630.5545 300.1272 -160853.7054 -108265.6995 299.5522 182.2957 214.4875 765087.7724 -32.7084 -32.5971 PRESSURE: 384080 355.605 33.4281 -83.3618 49.9952 411.858 100.713 -120.085 -18.3744 309.429 GPRESSURE: 384080 427.709 48.0544 -27.3955 -75.1589 377.934 146.752 -76.4267 -9.48324 317.984 PRESSAVG: 384080 -22.3813 6.2273 37.4478 8.41731 59.3716 62.9448 -16.4736 -35.586 35.9437 GPRESSAVG: 384080 -21.3101 1.32415 41.0848 0.411405 62.3311 75.981 -19.276 -50.9468 28.9679 TIMING: 384080 CPU: 1222.24, 0.00311596/step Wall: 1222.24, 0.00311596/step, 0.100334 hours remaining, 238.191406 MB of memory in use. ENERGY: 384080 3941.2104 20537.9153 14707.7140 259.6083 -203512.3704 3245.6888 103.3737 0.0000 52109.7013 -108607.1585 299.4752 -160716.8598 -108238.8542 299.3477 358.9643 374.5422 765950.1219 24.3113 23.3296 PRESSURE: 384120 -126.945 -294.306 -210.048 -257.458 -41.0231 31.2814 -243.873 -67.7234 -444.585 GPRESSURE: 384120 -67.1055 -154.453 -155.533 -196.389 -58.3081 -83.5604 -218.165 -21.9772 -395.517 PRESSAVG: 384120 -41.3061 -91.6233 -3.90553 -61.3459 -87.0497 9.44617 -31.285 -103.66 -11.7036 GPRESSAVG: 384120 -39.9933 -78.8458 -4.59244 -50.0502 -90.6893 2.06327 -30.0492 -100.257 -6.55434 TIMING: 384120 CPU: 1222.36, 0.00314086/step Wall: 1222.36, 0.00314086/step, 0.101101 hours remaining, 238.191406 MB of memory in use. ENERGY: 384120 3990.1013 20470.7948 14646.8923 255.2573 -203117.4149 3079.7667 104.0830 0.0000 51919.4056 -108651.1138 298.3815 -160570.5194 -108283.9265 299.4408 -204.1844 -173.6434 767371.7083 -46.6864 -45.7457 PRESSURE: 384160 -84.5154 92.1427 127.949 106.162 159.068 69.7128 138.054 104.721 -142.429 GPRESSURE: 384160 -86.1055 -78.5498 114.198 55.2314 240.584 176.24 115.448 22.4184 -159.756 PRESSAVG: 384160 99.6329 -50.5345 4.83637 -21.7524 46.4215 31.1397 -7.66342 -10.5666 -77.468 GPRESSAVG: 384160 97.2509 -68.4938 -2.96541 -22.512 46.3174 35.6758 -8.31039 -3.68782 -77.5251 TIMING: 384160 CPU: 1222.49, 0.00313933/step Wall: 1222.49, 0.00313933/step, 0.101017 hours remaining, 238.191406 MB of memory in use. ENERGY: 384160 3994.9717 20507.5255 14750.7106 261.0423 -203230.2569 3026.3812 109.3713 0.0000 51847.7407 -108732.5137 297.9697 -160580.2544 -108368.9182 298.9206 -22.6255 -1.7589 766521.0711 22.8621 22.0144 PRESSURE: 384200 -184.602 -93.6383 -137.58 -113.957 -327.276 -143.963 -154.841 -39.2167 -81.2875 GPRESSURE: 384200 -157.856 -82.8133 -136.162 -48.4063 -289.642 -113.402 14.7744 54.2029 -51.8334 PRESSAVG: 384200 -20.8702 -54.6077 -109.879 -54.3241 91.3349 -95.8491 -106.381 -14.5892 51.3985 GPRESSAVG: 384200 -17.0492 -47.3626 -106.568 -59.5704 92.1024 -96.5705 -102.321 -11.1503 47.4791 TIMING: 384200 CPU: 1222.61, 0.00314827/step Wall: 1222.61, 0.00314827/step, 0.101269 hours remaining, 238.191406 MB of memory in use. ENERGY: 384200 3993.7247 20576.6174 14565.1709 240.9550 -203731.2307 3436.5731 108.5186 0.0000 52043.7915 -108765.8794 299.0964 -160809.6710 -108406.6180 298.6868 -197.7218 -166.4437 765701.3480 40.6211 40.8441 PRESSURE: 384240 158.185 -183.598 229.081 -254.15 -152.592 256.1 216.075 267.286 246.849 GPRESSURE: 384240 212.458 -73.6703 207.802 -294.148 -102.554 243 166.79 218.618 218.481 PRESSAVG: 384240 75.8753 80.7186 2.57225 35.7303 -48.838 104.617 -19.1307 156.537 44.0635 GPRESSAVG: 384240 68.5255 81.0151 2.08217 38.2798 -47.5197 98.1966 -28.8597 151.222 50.3626 TIMING: 384240 CPU: 1222.74, 0.00312892/step Wall: 1222.74, 0.00312891/step, 0.100612 hours remaining, 238.191406 MB of memory in use. ENERGY: 384240 3986.1378 20358.2692 14723.2332 236.2331 -203303.6478 3118.9771 99.6989 0.0000 51961.5711 -108819.5275 298.6239 -160781.0985 -108456.5447 298.8967 84.1477 109.4615 766251.5188 23.7003 23.7895 PRESSURE: 384280 103.226 80.1252 -181.575 -0.480871 285.418 222.269 -102.368 208.483 67.3277 GPRESSURE: 384280 276.607 5.4354 -162.274 -43.9626 180.665 268.558 -194.895 151.408 80.8377 PRESSAVG: 384280 24.0825 76.6691 -98.7917 -8.08237 -65.9264 27.7258 -66.5014 25.0064 9.72932 GPRESSAVG: 384280 31.9141 79.4051 -104.467 -12.3924 -71.4286 35.0165 -63.1562 27.8932 6.75542 TIMING: 384280 CPU: 1222.86, 0.00312126/step Wall: 1222.86, 0.00312126/step, 0.100331 hours remaining, 238.191406 MB of memory in use. ENERGY: 384280 3939.2825 20427.6612 14635.4206 260.3279 -203450.5185 3323.2406 112.4296 0.0000 51943.3950 -108808.7610 298.5194 -160752.1560 -108453.2556 298.5389 151.9906 179.3701 766084.7999 -10.7049 -10.9197 LDB: ============= START OF LOAD BALANCING ============== 1236.06 LDB: ============== END OF LOAD BALANCING =============== 1236.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1236.06 PRESSURE: 384320 -275.719 189.372 -218.014 138.904 -119.041 -192.667 -106.753 -244.344 36.089 GPRESSURE: 384320 -206.183 165.059 -154.704 35.5285 -126.145 -163.79 -110.038 -217.453 35.489 PRESSAVG: 384320 -24.3111 57.3731 -115.088 -7.81691 33.4228 2.52686 -8.17806 -35.138 -54.3088 GPRESSAVG: 384320 -31.1424 52.3377 -118.806 -11.7874 36.461 -1.34352 5.66668 -35.8653 -49.1679 TIMING: 384320 CPU: 1222.99, 0.00317335/step Wall: 1222.99, 0.00317334/step, 0.10197 hours remaining, 237.226562 MB of memory in use. ENERGY: 384320 3942.4637 20543.5248 14718.1098 259.9217 -203315.3527 2965.8645 121.7258 0.0000 52133.9251 -108629.8172 299.6144 -160763.7423 -108264.7638 298.5690 -119.5570 -98.9465 766352.3080 -15.0657 -14.6164 PRESSURE: 384360 -310.715 62.8637 -37.8659 30.6998 334.545 -35.5765 5.99906 -117.388 -310.328 GPRESSURE: 384360 -222.929 122.919 -141.223 5.40084 286.634 -26.9083 137.662 -112.969 -263.842 PRESSAVG: 384360 -11.4892 66.3033 -120.41 23.9456 120.078 29.8426 -44.1673 -42.0811 69.8671 GPRESSAVG: 384360 -3.07399 74.3435 -119.802 28.3402 119.6 24.0237 -52.8526 -47.0609 61.4102 TIMING: 384360 CPU: 1223.12, 0.00314593/step Wall: 1223.12, 0.00314593/step, 0.101054 hours remaining, 237.226562 MB of memory in use. ENERGY: 384360 3964.5163 20544.9866 14679.3646 256.2525 -203119.2458 3023.7640 118.0328 0.0000 51990.5453 -108541.7837 298.7904 -160532.3290 -108178.6868 298.5202 -95.4995 -66.7125 764586.0041 59.4855 59.3121 LDB: ============= START OF LOAD BALANCING ============== 1236.37 LDB: Largest compute 7021 load 0.029587 is 15.1% of average load 0.196145 LDB: Average compute 0.004369 is 2.2% of average load 0.196145 LDB: TIME 1236.38 LOAD: AVG 0.196145 MAX 0.217155 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.227 MB LDB: TIME 1236.38 LOAD: AVG 0.196145 MAX 0.217155 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.227 MB LDB: TIME 1236.38 LOAD: AVG 0.196145 MAX 0.217155 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.227 MB LDB: ============== END OF LOAD BALANCING =============== 1236.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1236.39 PRESSURE: 384400 327.951 -76.6028 247.652 -74.4128 -129.794 144.871 205.399 60.8663 54.498 GPRESSURE: 384400 356.966 -79.4288 202.082 -135.411 -66.2838 164.305 14.927 157.398 47.8647 PRESSAVG: 384400 -1.05387 -24.693 -10.7763 -43.3488 49.783 84.7374 -5.6872 -3.36472 13.481 GPRESSAVG: 384400 -10.1966 -29.0085 -2.81996 -39.3483 60.1884 95.4713 0.713361 9.17413 13.8869 TIMING: 384400 CPU: 1223.25, 0.00341201/step Wall: 1223.25, 0.00341201/step, 0.109563 hours remaining, 237.738281 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: 384400 3977.3901 20524.9670 14603.9071 247.9484 -202785.4665 2683.9173 118.0059 0.0000 52121.1433 -108508.1874 299.5409 -160629.3307 -108158.9015 299.2434 84.2183 112.8491 764879.4590 20.7367 21.2929 PRESSURE: 384440 -92.9941 -151.912 -155.984 -128.444 -22.476 128.286 -248.761 109.597 120.476 GPRESSURE: 384440 -58.2784 -225.449 -170.111 -74.8985 -47.0846 73.8189 -249.233 143.344 174.544 PRESSAVG: 384440 69.1493 -89.604 70.4207 -72.1476 -45.6559 9.66831 -3.49954 -38.7022 -68.8559 GPRESSAVG: 384440 73.4989 -95.6487 72.7761 -73.9246 -53.5174 -7.16838 -5.94025 -40.6575 -66.5757 TIMING: 384440 CPU: 1223.38, 0.00319675/step Wall: 1223.38, 0.00319675/step, 0.102616 hours remaining, 237.738281 MB of memory in use. ENERGY: 384440 3947.8636 20674.0543 14668.3794 247.7579 -203031.1405 2859.3852 109.4127 0.0000 52155.5072 -108368.7801 299.7384 -160524.2873 -107999.0561 298.9248 1.6687 23.0602 765164.1602 -15.1209 -15.5314 PRESSURE: 384480 -237.156 84.7481 -59.3297 133.945 -293.195 -149.643 -181.968 -173.061 85.1357 GPRESSURE: 384480 -214.028 153.355 -64.3227 147.684 -195.237 -113.103 -10.231 -107.257 46.4321 PRESSAVG: 384480 -20.5467 -61.6517 46.5489 -25.7932 -16.1998 -74.4281 -69.9033 -93.4684 -77.5828 GPRESSAVG: 384480 -16.9461 -58.5342 35.4642 -24.267 -23.03 -56.0573 -80.4997 -97.009 -72.5186 TIMING: 384480 CPU: 1223.5, 0.00311134/step Wall: 1223.5, 0.00311134/step, 0.0998395 hours remaining, 237.738281 MB of memory in use. ENERGY: 384480 3960.7616 20422.6936 14652.9446 258.6928 -202659.8521 2606.3704 114.4734 0.0000 52176.4552 -108467.4607 299.8588 -160643.9159 -108098.5723 299.3483 -148.4051 -120.9443 766133.8090 -38.1098 -37.4982 PRESSURE: 384520 -360.63 -28.8289 221.234 5.88507 -471.58 121.099 78.9695 108.942 -138.283 GPRESSURE: 384520 -264.732 9.20784 316.443 -10.763 -478.125 14.2203 -46.7851 87.661 -161.468 PRESSAVG: 384520 -71.5091 -18.2275 167.819 20.8982 -12.0398 44.1511 32.9686 32.7963 44.6939 GPRESSAVG: 384520 -74.5237 -17.353 179.826 17.6377 -2.68243 36.4099 36.757 30.1665 36.3103 TIMING: 384520 CPU: 1223.63, 0.0031429/step Wall: 1223.63, 0.0031429/step, 0.100817 hours remaining, 237.738281 MB of memory in use. ENERGY: 384520 3924.6271 20638.2403 14737.7363 252.9728 -202297.7396 2302.2696 115.3590 0.0000 51903.3328 -108423.2017 298.2892 -160326.5345 -108074.2319 299.2946 -323.4976 -301.4417 766827.3691 -12.9517 -13.6320 PRESSURE: 384560 65.5893 -67.9127 -63.5818 -79.7089 -48.8054 -106.231 -155.647 -160.674 194.591 GPRESSURE: 384560 -20.0133 -1.72283 -77.9955 32.45 79.7565 -96.9615 -104.802 -139.499 242.17 PRESSAVG: 384560 -22.3393 56.8202 -114.939 68.1643 -17.8733 35.4564 -232.21 5.34578 22.8075 GPRESSAVG: 384560 -23.7621 62.1989 -119.229 67.4281 -22.1567 37.539 -227.792 6.83763 27.912 TIMING: 384560 CPU: 1223.76, 0.00314891/step Wall: 1223.76, 0.00314891/step, 0.100975 hours remaining, 237.738281 MB of memory in use. ENERGY: 384560 4006.1278 20407.7119 14670.8718 240.5078 -202518.7580 2936.4950 108.1208 0.0000 51812.1533 -108336.7695 297.7652 -160148.9228 -107985.7408 299.2981 70.4584 100.6377 766626.7353 -5.8017 -6.0023 PRESSURE: 384600 129.324 299.632 -190.169 269.415 227.641 105.822 -201.015 71.0623 155.802 GPRESSURE: 384600 241.666 231.758 -284.198 219.253 165.365 49.489 -245.365 112.109 175.369 PRESSAVG: 384600 -51.3297 -48.1234 -86.8315 -72.7608 61.2346 -63.7438 -128.39 -113.803 -34.9526 GPRESSAVG: 384600 -53.3876 -51.4625 -82.015 -69.6198 66.9044 -63.8321 -131.026 -117.493 -37.8718 TIMING: 384600 CPU: 1223.88, 0.00316008/step Wall: 1223.88, 0.00316008/step, 0.101298 hours remaining, 237.738281 MB of memory in use. ENERGY: 384600 3915.5920 20555.4120 14654.4322 248.4983 -203099.2960 3071.8408 119.4096 0.0000 52108.1008 -108426.0103 299.4660 -160534.1111 -108061.3398 299.2377 170.9223 194.1333 767876.0096 -8.3492 -8.1184 PRESSURE: 384640 382.441 -261.569 -237.893 -232.176 -187.452 -6.8374 -234.796 -27.0147 476.936 GPRESSURE: 384640 391.769 -250.215 -137.978 -173.436 -49.8085 30.8381 -332.213 -52.6161 418.562 PRESSAVG: 384640 -9.31142 -156.002 -37.0861 -154.695 36.1773 46.9667 -38.3321 18.1896 -2.301 GPRESSAVG: 384640 -2.68801 -160.029 -43.2767 -147.835 27.2181 41.5654 -45.6315 18.2941 -0.685548 TIMING: 384640 CPU: 1224.01, 0.00317707/step Wall: 1224.01, 0.00317707/step, 0.101807 hours remaining, 237.738281 MB of memory in use. ENERGY: 384640 3933.5041 20384.1920 14642.8569 236.0130 -203002.8114 3187.7888 115.8425 0.0000 52124.2794 -108378.3347 299.5590 -160502.6141 -108012.4227 299.3735 223.9748 253.5074 768138.1088 8.1883 7.9482 PRESSURE: 384680 -182.202 -98.8355 -38.1088 -42.0381 318.943 -54.2203 -60.5933 -15.0338 -214.129 GPRESSURE: 384680 -92.6796 -183.952 42.9843 -22.8421 245.595 -84.321 -194.792 106.858 -163.973 PRESSAVG: 384680 -208.614 -20.9688 -67.5536 28.7747 39.7548 -26.2693 -72.503 -16.819 -19.6745 GPRESSAVG: 384680 -214.879 -12.7611 -64.4288 18.7004 44.2211 -21.5666 -69.6774 -10.1888 -18.7711 TIMING: 384680 CPU: 1224.14, 0.00315576/step Wall: 1224.14, 0.00315576/step, 0.10109 hours remaining, 237.738281 MB of memory in use. ENERGY: 384680 3932.7261 20469.6704 14655.2626 258.8663 -202543.1181 2634.8221 109.6138 0.0000 52029.2667 -108452.8900 299.0129 -160482.1567 -108100.4492 299.8442 -25.7960 -3.6859 768035.1524 -62.8445 -63.1431 PRESSURE: 384720 -196.644 -32.406 -91.3515 35.423 20.059 198.752 -77.7014 203.539 14.6824 GPRESSURE: 384720 -240.019 -26.5641 -52.5766 98.5069 82.2796 248.171 -171.404 170.75 63.234 PRESSAVG: 384720 -57.1884 -54.971 -68.4628 8.20778 61.6599 57.1394 -75.1386 81.1999 10.1781 GPRESSAVG: 384720 -55.3741 -58.9976 -67.1494 7.0509 62.534 54.7159 -71.577 79.8125 7.66327 TIMING: 384720 CPU: 1224.26, 0.00319645/step Wall: 1224.26, 0.00319644/step, 0.102357 hours remaining, 237.738281 MB of memory in use. ENERGY: 384720 4021.6989 20416.8512 14710.1711 245.8828 -203144.1564 3069.9491 108.1902 0.0000 51912.0743 -108659.3387 298.3394 -160571.4131 -108292.8448 298.9827 -53.9675 -31.5018 765792.4579 4.8832 4.9411 PRESSURE: 384760 168.645 110.146 18.2359 175.894 -113.339 -105.39 65.5039 -132.327 323.413 GPRESSURE: 384760 243.984 53.0057 -81.1226 65.4373 -117.797 -40.6322 135.422 -170.023 318.757 PRESSAVG: 384760 -63.7336 -38.034 -138.237 23.2831 88.2492 -42.0586 -104.957 -41.6246 -3.0932 GPRESSAVG: 384760 -64.1204 -46.9052 -144.858 24.8588 85.6114 -41.0942 -106.511 -42.8601 -1.31315 TIMING: 384760 CPU: 1224.39, 0.0031621/step Wall: 1224.39, 0.0031621/step, 0.101222 hours remaining, 237.738281 MB of memory in use. ENERGY: 384760 3927.1554 20269.6491 14591.4313 244.0041 -202742.4559 2891.1888 108.4984 0.0000 52135.9049 -108574.6238 299.6258 -160710.5287 -108204.5460 298.6057 126.2397 148.3146 766312.4228 7.1408 6.7260 PRESSURE: 384800 -490.278 -182.813 12.931 -114.387 -157.259 155.288 55.6515 92.4868 -321.195 GPRESSURE: 384800 -368.35 -146.261 -12.6045 -5.44477 -169.73 113.118 71.1165 95.4882 -355.194 PRESSAVG: 384800 47.4153 -2.56624 -10.5905 64.0984 38.5975 -17.5303 33.0563 -65.2618 22.9396 GPRESSAVG: 384800 50.8666 8.582 -6.56126 67.2388 35.0027 -12.9472 36.376 -65.9496 24.3353 TIMING: 384800 CPU: 1224.52, 0.00312595/step Wall: 1224.52, 0.00312595/step, 0.100031 hours remaining, 237.738281 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: 384800 3971.8640 20443.1519 14605.6354 240.1419 -202678.3199 2763.4419 112.3275 0.0000 52058.0829 -108483.6745 299.1785 -160541.7574 -108124.4117 299.4417 -322.9110 -297.7581 766818.4642 36.3174 36.7349 PRESSURE: 384840 -275.293 85.2981 157.364 122.635 -66.9664 -143.644 170.169 -163.52 -230.632 GPRESSURE: 384840 -284.228 21.4291 177.938 203.155 13.1628 -156.852 92.1236 -94.1154 -240.652 PRESSAVG: 384840 34.5538 -86.9113 2.39332 -28.6124 55.5796 90.5229 38.6901 46.0538 14.7607 GPRESSAVG: 384840 31.1344 -93.9589 -5.94572 -37.0039 61.5815 88.46 34.6881 40.9979 13.765 TIMING: 384840 CPU: 1224.64, 0.00316907/step Wall: 1224.64, 0.00316907/step, 0.101375 hours remaining, 237.738281 MB of memory in use. ENERGY: 384840 3939.7913 20386.9466 14670.6999 249.7197 -202686.2684 2767.8840 104.5730 0.0000 52138.7959 -108427.8580 299.6424 -160566.6539 -108057.5607 299.3616 -190.9639 -170.5723 766168.3802 34.9647 35.4936 PRESSURE: 384880 265.8 -19.8993 405.386 -6.23315 190.897 134.986 324.666 70.3144 -65.9909 GPRESSURE: 384880 328.519 68.8539 363.104 29.9662 200.855 162.323 284.931 -25.436 -65.2495 PRESSAVG: 384880 -15.3131 -41.3329 15.4429 -16.677 104.775 -0.883584 -17.3401 -42.5879 -14.9134 GPRESSAVG: 384880 -7.70288 -30.362 23.8118 -15.0011 100.759 -8.55131 -9.23 -42.0718 -18.9315 TIMING: 384880 CPU: 1224.77, 0.00312507/step Wall: 1224.77, 0.00312506/step, 0.0999326 hours remaining, 237.738281 MB of memory in use. ENERGY: 384880 3918.0226 20395.5856 14679.8088 230.3657 -203197.1732 3135.6751 111.8112 0.0000 52373.7192 -108352.1849 300.9925 -160725.9041 -107976.4713 299.7847 130.2353 154.7082 766421.7471 24.8495 24.7084 PRESSURE: 384920 -37.7582 153.231 232.47 153.925 96.5124 91.3688 86.4707 65.5635 -288.953 GPRESSURE: 384920 -52.8151 -34.0732 133.023 80.5014 186.425 -39.658 152.593 180.525 -275.07 PRESSAVG: 384920 -73.7297 -22.7926 214.969 -19.6351 133.352 148.834 97.2175 88.8228 69.248 GPRESSAVG: 384920 -86.5681 -29.7324 215.333 -26.3677 140.977 163.988 99.8083 85.8854 75.5494 TIMING: 384920 CPU: 1224.89, 0.0031387/step Wall: 1224.89, 0.00313871/step, 0.100334 hours remaining, 237.738281 MB of memory in use. ENERGY: 384920 4070.7087 20523.9073 14637.5360 252.9449 -203560.6729 3359.9170 108.6747 0.0000 52284.3536 -108322.6306 300.4789 -160606.9842 -107965.3818 300.3049 -76.7328 -47.1531 766632.0620 42.9568 43.3193 PRESSURE: 384960 -340.657 -80.6266 20.4504 -55.4949 199.492 269.852 -83.7618 301.028 -336.852 GPRESSURE: 384960 -295.441 -84.324 29.5015 148.284 138.305 245.325 85.1309 217.372 -255.975 PRESSAVG: 384960 -185.146 5.19284 162.613 17.2209 136.064 160.946 38.8846 157.376 -19.6582 GPRESSAVG: 384960 -176.725 4.18161 173.354 30.4794 131.392 148.44 28.9836 163.469 -24.3292 TIMING: 384960 CPU: 1225.02, 0.00313035/step Wall: 1225.02, 0.00313036/step, 0.100032 hours remaining, 237.738281 MB of memory in use. ENERGY: 384960 3935.5618 20565.7493 14636.1815 265.5755 -202798.6207 3016.3804 107.6725 0.0000 51855.2960 -108416.2037 298.0131 -160271.4997 -108061.4639 299.9320 -159.3388 -137.7036 767089.5951 -22.9132 -23.2209 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: 385000 -35.8621 -208.825 84.3644 -167.277 128.613 -99.5924 43.3237 -3.50108 -56.7439 GPRESSURE: 385000 -28.6224 -193.891 35.0702 -132.263 120.587 -132.29 158.886 43.2934 12.0023 PRESSAVG: 385000 -25.4348 -26.1305 65.5277 13.644 91.6772 19.3583 -10.6265 93.3551 18.569 GPRESSAVG: 385000 -27.4549 -23.1943 54.3981 7.85904 92.8258 27.7655 -9.17482 91.8499 19.3651 TIMING: 385000 CPU: 1225.24, 0.00555445/step Wall: 1225.24, 0.00555445/step, 0.177434 hours remaining, 237.738281 MB of memory in use. ENERGY: 385000 3967.8301 20583.6793 14739.3245 251.4670 -203340.2020 3389.3974 116.6510 0.0000 51941.1346 -108350.7181 298.5064 -160291.8528 -107990.0731 299.4286 12.0023 34.6556 765961.7620 28.2705 28.2453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 PRESSURE: 385040 -319.551 75.4825 -130.857 104.85 -440.603 91.4114 -156.515 130.867 -579.936 GPRESSURE: 385040 -321.88 83.3023 -145.705 63.4601 -439.445 146.765 -123.643 153.125 -500.731 PRESSAVG: 385040 -90.5936 39.2742 -5.1559 71.6753 -17.2754 -57.5409 -32.0277 7.56896 25.1305 GPRESSAVG: 385040 -92.7923 29.8502 -2.64562 77.163 -13.2327 -51.1676 -32.283 5.48508 23.6302 TIMING: 385040 CPU: 1225.38, 0.00351842/step Wall: 1225.38, 0.00351842/step, 0.112355 hours remaining, 237.738281 MB of memory in use. ENERGY: 385040 3975.7070 20455.7746 14717.1705 262.2736 -203071.4814 2932.1596 115.9445 0.0000 52252.1198 -108360.3319 300.2937 -160612.4517 -108004.5244 300.2503 -446.6970 -420.6855 767195.9030 -27.5795 -27.4649 PRESSURE: 385080 -27.4674 15.5772 0.562162 29.8036 -138.013 31.5182 -79.702 81.4163 -371.655 GPRESSURE: 385080 -39.1336 173.106 38.8529 52.265 25.9303 66.1936 -85.6954 -1.82075 -448.032 PRESSAVG: 385080 29.4674 54.932 78.0714 77.9509 -18.3387 -15.3174 30.967 16.5627 -66.9022 GPRESSAVG: 385080 26.0239 63.0619 74.7662 79.0926 -16.2821 -24.2176 32.9199 15.5732 -66.4215 TIMING: 385080 CPU: 1225.51, 0.00315276/step Wall: 1225.51, 0.00315277/step, 0.100643 hours remaining, 237.738281 MB of memory in use. ENERGY: 385080 4023.3938 20420.3680 14752.7517 237.3853 -202898.3869 2848.9119 117.0520 0.0000 52248.3358 -108250.1884 300.2719 -160498.5243 -107887.0638 299.9891 -179.0451 -153.7452 766111.6517 -18.5912 -18.8932 PRESSURE: 385120 -120.779 122.744 108.228 111.219 -343.666 126.401 69.9816 161.374 346.606 GPRESSURE: 385120 0.520914 42.7342 118.646 45.851 -358.775 95.9102 242.948 235.51 335.699 PRESSAVG: 385120 11.4248 49.2477 57.2882 47.9204 55.8436 -45.3478 -5.19796 9.2655 -0.3654 GPRESSAVG: 385120 19.6362 37.1053 59.7742 38.0376 46.0763 -39.2432 -6.63113 6.94133 0.398267 TIMING: 385120 CPU: 1225.63, 0.00317907/step Wall: 1225.63, 0.00317907/step, 0.101448 hours remaining, 237.738281 MB of memory in use. ENERGY: 385120 3998.5352 20439.9978 14731.4521 232.0130 -202675.2247 2887.5953 117.8363 0.0000 51987.2381 -108280.5569 298.7714 -160267.7950 -107917.4378 299.4298 -39.2798 -7.5186 766649.8171 22.3010 22.0369 PRESSURE: 385160 330.824 -170.392 348.353 -144.809 82.9735 -70.4916 287.942 -53.2334 -140.252 GPRESSURE: 385160 297.422 -105.416 226.146 -101.024 245.232 -13.8042 360.999 -1.55975 -186.11 PRESSAVG: 385160 17.4659 -69.1912 159.124 -61.967 -36.7968 16.0008 110.057 44.7297 -19.4937 GPRESSAVG: 385160 16.8515 -58.6767 159.154 -54.2266 -33.4454 16.1495 112.9 41.5959 -21.3032 TIMING: 385160 CPU: 1225.76, 0.00316996/step Wall: 1225.76, 0.00316996/step, 0.101122 hours remaining, 237.738281 MB of memory in use. ENERGY: 385160 3890.9390 20432.1108 14692.7898 239.4366 -202503.7025 2810.4593 112.3473 0.0000 52024.3329 -108301.2868 298.9846 -160325.6196 -107930.1330 299.5868 91.1818 118.8478 766347.0062 -12.9415 -12.6324 PRESSURE: 385200 -72.5718 -154.744 -126.286 -101.721 174.731 169.575 -136.613 203.131 -88.1264 GPRESSURE: 385200 33.6557 -226.994 -148.844 -159.332 146.73 143.205 -106.884 36.8555 -87.527 PRESSAVG: 385200 -61.5668 -43.3181 34.0068 -8.40919 25.1955 -33.0034 -3.9798 -10.7059 -112.749 GPRESSAVG: 385200 -63.3628 -49.7013 30.429 -17.2129 24.1736 -44.7494 -5.27957 -0.227192 -109.569 TIMING: 385200 CPU: 1225.89, 0.00317236/step Wall: 1225.89, 0.00317236/step, 0.101163 hours remaining, 237.738281 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: 385200 3997.0181 20490.2538 14632.3590 253.2683 -202979.8047 3023.1048 104.4527 0.0000 52089.5140 -108389.8341 299.3592 -160479.3481 -108036.4013 298.9535 4.6776 30.9528 766426.6287 -49.7068 -49.5861 PRESSURE: 385240 -307.309 115.954 -10.8236 188.05 -144.549 -141.347 18.2247 -140.672 -348.806 GPRESSURE: 385240 -251.618 151.656 -76.9422 168.036 -106.28 -141.578 -12.0414 -104.543 -377.314 PRESSAVG: 385240 -33.2375 -2.33828 16.281 62.9838 82.1112 -30.2805 27.5736 -11.5054 142.368 GPRESSAVG: 385240 -31.8786 3.04757 22.4859 72.1573 86.1319 -28.452 27.7361 -12.0401 136.569 TIMING: 385240 CPU: 1226.01, 0.00313109/step Wall: 1226.01, 0.00313109/step, 0.0998123 hours remaining, 237.738281 MB of memory in use. ENERGY: 385240 3974.2009 20351.5124 14663.1825 260.5509 -202910.7207 2783.6312 105.6205 0.0000 52394.2439 -108377.7785 301.1104 -160772.0224 -108013.2469 299.9154 -266.8879 -245.0708 766579.6209 63.7473 63.6074 PRESSURE: 385280 -111.465 101.456 -153.112 145.207 -368.405 8.04119 -144.278 -31.2528 -41.752 GPRESSURE: 385280 -52.9237 117.172 -41.7526 123.998 -301.063 -99.3343 -6.10691 -9.04001 -73.313 PRESSAVG: 385280 18.2345 24.4092 -115.844 84.7101 25.5945 33.7115 -91.9558 2.61485 1.085 GPRESSAVG: 385280 19.2461 18.4933 -112.809 85.6324 24.639 35.5724 -89.8737 -0.403321 1.35927 TIMING: 385280 CPU: 1226.14, 0.00313881/step Wall: 1226.14, 0.00313881/step, 0.100024 hours remaining, 237.738281 MB of memory in use. ENERGY: 385280 4024.8272 20464.4273 14635.1075 278.6754 -202570.7881 2668.1974 103.9073 0.0000 52204.3240 -108191.3220 300.0190 -160395.6459 -107823.3826 300.0844 -173.8738 -142.4332 766451.0992 14.9713 15.0815 PRESSURE: 385320 5.4913 -196.316 136.163 -187.504 -332.586 -238.704 138.747 -224.967 238.138 GPRESSURE: 385320 -21.4025 -106.287 73.7468 -289.389 -175.116 -130.024 106.254 -259.243 182.915 PRESSAVG: 385320 98.515 -31.0157 59.335 -3.79588 -70.6882 -47.8167 62.6762 -61.4361 -16.8674 GPRESSAVG: 385320 92.5104 -22.2575 56.6672 -9.11258 -70.2465 -48.705 55.7049 -58.363 -11.6847 TIMING: 385320 CPU: 1226.26, 0.00313309/step Wall: 1226.26, 0.00313309/step, 0.0998062 hours remaining, 237.738281 MB of memory in use. ENERGY: 385320 3979.3544 20630.2159 14716.1690 244.0842 -202887.9413 2824.0940 110.6703 0.0000 52117.4738 -108265.8796 299.5198 -160383.3534 -107905.2083 299.5205 -29.6524 -4.5346 765760.8907 3.6531 3.5264 PRESSURE: 385360 -151.375 -57.5761 -24.894 -94.123 -48.3824 -0.497966 -73.6239 51.6896 -155.271 GPRESSURE: 385360 -27.6413 -147.257 37.9034 8.42122 -99.6828 23.085 -237.685 -90.1245 -142.441 PRESSAVG: 385360 55.45 -30.137 -9.31058 -49.5023 -41.5352 -105.756 -35.0962 -67.6231 -6.13175 GPRESSAVG: 385360 63.5331 -35.5863 -16.2016 -43.3481 -44.9513 -107.735 -35.0236 -64.5529 -9.05809 TIMING: 385360 CPU: 1226.39, 0.00313027/step Wall: 1226.39, 0.00313027/step, 0.0996818 hours remaining, 237.738281 MB of memory in use. ENERGY: 385360 3994.0250 20432.0186 14655.9739 275.1894 -202951.1698 3031.4963 105.2397 0.0000 52143.6807 -108313.5463 299.6704 -160457.2270 -107944.5332 299.7776 -118.3430 -89.9218 764825.3568 2.5943 3.1746 PRESSURE: 385400 -215.555 86.5134 -185.242 -6.97571 15.2991 -28.7933 -240.012 39.7375 268.066 GPRESSURE: 385400 -182.822 -3.02039 -125.603 -56.7031 66.0698 78.5886 -176.707 85.8522 254.431 PRESSAVG: 385400 23.9782 4.59859 -38.0111 -60.5546 2.98876 -56.1165 -102.451 3.35225 -26.389 GPRESSAVG: 385400 16.2302 -0.208058 -31.9241 -60.243 2.52776 -52.0174 -96.1462 4.21297 -19.129 TIMING: 385400 CPU: 1226.51, 0.00310628/step Wall: 1226.51, 0.00310628/step, 0.0988832 hours remaining, 237.738281 MB of memory in use. ENERGY: 385400 4057.4966 20475.0367 14765.5585 240.5145 -202843.7465 2969.6209 112.9216 0.0000 52063.3629 -108159.2349 299.2089 -160222.5977 -107794.4396 299.9219 22.6035 45.8929 764261.0320 0.1926 -0.1237 PRESSURE: 385440 256.497 129.136 -269.038 61.3659 -195.469 -23.7857 -319.925 -7.20821 -257.079 GPRESSURE: 385440 311.646 134.278 -318.113 33.6557 -168.644 -88.1316 -256.107 -39.3161 -245.034 PRESSAVG: 385440 36.6226 -41.8626 21.5688 -119.687 109.966 3.89892 -18.0873 55.1944 5.03847 GPRESSAVG: 385440 40.1787 -33.3319 0.00963963 -130.469 112.608 3.23402 -6.93861 54.6109 -1.14462 TIMING: 385440 CPU: 1226.64, 0.00314759/step Wall: 1226.64, 0.00314759/step, 0.100163 hours remaining, 237.738281 MB of memory in use. ENERGY: 385440 4003.7812 20551.5259 14653.0154 250.6606 -202821.7195 2773.3314 109.6613 0.0000 52301.2020 -108178.5417 300.5757 -160479.7438 -107817.3659 300.1545 -65.3503 -34.0108 765763.2953 50.5423 50.5473 PRESSURE: 385480 176.385 -8.0946 -14.057 -35.7342 177.598 114.903 -17.8007 -0.980937 461.182 GPRESSURE: 385480 112.135 72.3166 -95.71 -75.9369 282.742 228.729 -73.324 -23.7025 490.029 PRESSAVG: 385480 -10.2144 -10.0299 37.1039 -54.3883 42.4038 46.4831 1.30326 -18.5458 -17.0362 GPRESSAVG: 385480 -6.96665 -11.4149 56.78 -52.447 41.2408 48.3062 -13.1782 -14.0612 -17.0074 TIMING: 385480 CPU: 1226.76, 0.00312282/step Wall: 1226.76, 0.00312282/step, 0.0993405 hours remaining, 237.738281 MB of memory in use. ENERGY: 385480 3944.2597 20558.0944 14645.3993 247.7603 -203060.8016 3163.1417 118.0278 0.0000 52215.6910 -108168.4275 300.0843 -160384.1185 -107815.4876 300.0330 271.7213 294.9689 764400.4354 5.0511 5.7556 PRESSURE: 385520 -62.9621 -109.979 -90.5488 -93.7834 -3.07911 265.779 -70.7463 248.613 -174.886 GPRESSURE: 385520 28.998 -75.5904 -93.121 -86.2136 -53.4287 204.639 -4.40881 323.681 -161.326 PRESSAVG: 385520 -72.8847 51.6096 -31.9623 43.446 -35.3989 223.977 -30.5723 146.352 41.5316 GPRESSAVG: 385520 -71.8581 52.9327 -39.7692 49.1993 -41.0935 217.734 -26.7027 143.316 44.6157 TIMING: 385520 CPU: 1226.89, 0.00311862/step Wall: 1226.89, 0.00311862/step, 0.0991721 hours remaining, 237.738281 MB of memory in use. ENERGY: 385520 3982.5747 20544.8680 14740.6650 263.2234 -202825.4166 2919.0390 119.5385 0.0000 52080.7531 -108174.7548 299.3088 -160255.5080 -107821.2111 300.2787 -80.3092 -61.9191 765983.1105 -22.2507 -22.7786 PRESSURE: 385560 -93.2131 184.446 -66.7407 191.045 -445.01 94.6623 -60.5354 115.595 -398.706 GPRESSURE: 385560 -55.0277 161.508 -102.728 197.418 -431.785 109.669 21.9399 150.335 -366.874 PRESSAVG: 385560 61.0796 87.366 -25.2861 102.201 51.206 39.7209 -8.76762 54.9347 -34.2328 GPRESSAVG: 385560 58.7809 86.9978 -19.7226 105.408 54.7997 48.5805 -9.49305 50.8739 -33.9693 TIMING: 385560 CPU: 1227.01, 0.00309632/step Wall: 1227.01, 0.00309632/step, 0.0984286 hours remaining, 237.738281 MB of memory in use. ENERGY: 385560 4042.6830 20379.9732 14675.3927 261.7697 -202872.2277 2846.7950 125.5801 0.0000 52165.2021 -108374.8319 299.7941 -160540.0340 -108012.1340 300.0822 -312.3098 -284.5621 766198.0363 26.0176 26.5371 PRESSURE: 385600 -49.4458 -93.5754 71.334 -80.5186 -188.742 84.7325 59.9965 106.849 86.4763 GPRESSURE: 385600 -31.1294 -124.629 34.6407 -16.6825 -169.54 -41.8179 57.3727 82.6517 102.778 PRESSAVG: 385600 144.557 50.3244 -143.851 54.3688 -39.2035 -45.8375 -146.071 -24.2447 -5.80406 GPRESSAVG: 385600 144.493 43.4231 -147.136 52.2578 -35.7129 -57.3394 -140.444 -15.5951 -9.86052 TIMING: 385600 CPU: 1227.14, 0.0031277/step Wall: 1227.14, 0.0031277/step, 0.0993914 hours remaining, 237.738281 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: 385600 3933.9814 20742.9719 14651.7113 242.0263 -202963.4495 2767.6790 123.1511 0.0000 52090.4096 -108411.5188 299.3643 -160501.9284 -108046.9954 300.1065 -50.5703 -32.6306 766364.9632 33.1831 32.9733 PRESSURE: 385640 -70.6773 -115.116 87.1175 -84.8424 7.4994 120.244 43.7678 63.3313 128.108 GPRESSURE: 385640 -21.9341 -156.849 139.215 -98.6525 13.7793 141.374 18.7065 175.986 154.695 PRESSAVG: 385640 -2.64797 25.4155 154.949 44.2398 -61.8658 47.816 121.144 38.9884 18.2034 GPRESSAVG: 385640 -1.6789 24.6004 150.523 41.1331 -62.2685 59.4318 112.711 36.6507 19.6946 TIMING: 385640 CPU: 1227.26, 0.00310531/step Wall: 1227.26, 0.00310531/step, 0.0986455 hours remaining, 237.738281 MB of memory in use. ENERGY: 385640 3987.2600 20306.0605 14694.4952 238.7726 -203134.3870 3072.1604 111.6966 0.0000 52354.8113 -108369.1303 300.8838 -160723.9417 -108010.8654 299.9242 21.6434 48.8468 765921.8923 -15.4368 -14.7509 PRESSURE: 385680 185.483 -102.363 5.80987 -61.7896 211.899 17.9556 -18.19 -88.7123 224.112 GPRESSURE: 385680 148.604 -56.6729 83.8163 -96.5594 275.254 27.4393 -42.5815 -137.316 275.394 PRESSAVG: 385680 -23.7354 -96.8113 -59.3151 -59.2314 36.1461 48.0938 -88.2618 -38.0761 57.3881 GPRESSAVG: 385680 -28.6472 -86.4459 -48.2301 -52.4206 41.8629 51.594 -87.6948 -43.4087 56.7571 TIMING: 385680 CPU: 1227.39, 0.00314064/step Wall: 1227.39, 0.00314064/step, 0.0997328 hours remaining, 237.738281 MB of memory in use. ENERGY: 385680 3940.8396 20555.0144 14616.0285 253.8750 -203461.3071 3283.7487 109.1416 0.0000 52170.3320 -108532.3273 299.8236 -160702.6593 -108176.0583 299.8546 207.1648 233.0840 763793.8474 23.2663 23.3243 PRESSURE: 385720 -195.959 29.0013 86.4894 24.0775 -117.698 167.377 86.4122 47.7149 -351.648 GPRESSURE: 385720 -81.5518 28.1669 129.835 84.851 -121.932 133.813 76.0165 80.161 -365.674 PRESSAVG: 385720 -86.1338 -70.8989 -25.8391 -45.3623 73.546 20.2452 -42.7495 -87.978 -12.8141 GPRESSAVG: 385720 -82.1356 -78.185 -40.1967 -55.782 73.4563 8.8302 -28.8066 -87.9396 -16.2917 TIMING: 385720 CPU: 1227.51, 0.00315882/step Wall: 1227.51, 0.00315882/step, 0.100275 hours remaining, 237.738281 MB of memory in use. ENERGY: 385720 3997.6089 20511.6259 14612.3265 275.5636 -202865.2758 2638.1430 106.5211 0.0000 52184.6179 -108538.8690 299.9057 -160723.4869 -108181.7287 299.6929 -221.7684 -189.7193 765026.2201 -8.4673 -8.3237 PRESSURE: 385760 -324.228 -41.3612 -65.2726 -103.86 247.497 -5.62785 -13.6412 -173.869 561.554 GPRESSURE: 385760 -194.612 34.8274 -61.0269 -92.5975 257.823 -37.3677 94.0548 14.5673 499.055 PRESSAVG: 385760 -77.6376 -18.3896 7.32634 -49.7292 46.3559 108.922 37.9894 -47.1097 -23.2152 GPRESSAVG: 385760 -77.8051 -12.9708 16.1844 -44.396 43.2495 112.043 20.3788 -45.4599 -20.2503 TIMING: 385760 CPU: 1227.64, 0.00315034/step Wall: 1227.64, 0.00315034/step, 0.0999709 hours remaining, 237.738281 MB of memory in use. ENERGY: 385760 3809.6614 20692.8016 14699.9506 263.5665 -203212.2389 3168.7073 113.1416 0.0000 51891.8026 -108572.6072 298.2229 -160464.4098 -108209.0440 299.1397 161.6078 187.4221 764675.5219 -18.1656 -18.2686 PRESSURE: 385800 -96.785 141.38 18.6041 82.8159 29.4343 260.531 20.8551 114.069 -246.836 GPRESSURE: 385800 -43.8859 171.334 84.7191 78.7279 9.96438 160.269 -42.7808 61.414 -212.487 PRESSAVG: 385800 -102.718 63.1377 82.477 -3.95692 9.02551 67.2532 116.758 -94.818 37.2026 GPRESSAVG: 385800 -98.762 51.4714 79.2411 -1.3072 3.27597 68.7006 119.04 -103.844 38.3297 TIMING: 385800 CPU: 1227.77, 0.00314763/step Wall: 1227.77, 0.00314763/step, 0.0998499 hours remaining, 237.738281 MB of memory in use. ENERGY: 385800 4006.2341 20430.6337 14623.6365 233.5963 -202987.3162 2834.5524 109.4476 0.0000 52193.0049 -108556.2107 299.9539 -160749.2156 -108184.3096 299.4005 -104.7289 -82.1362 765798.0743 -18.8298 -19.0521 PRESSURE: 385840 -74.033 -37.4243 -91.0221 -104.825 -291.471 69.4061 -129.078 -23.6137 -307.521 GPRESSURE: 385840 -84.4462 -47.253 -92.0043 -12.4458 -254.543 56.0666 -126.832 -83.0157 -242.542 PRESSAVG: 385840 0.688404 77.8205 35.9807 11.1734 -29.816 111.442 13.3464 -10.5695 -63.4131 GPRESSAVG: 385840 -2.80978 92.1046 42.4661 15.2299 -24.2383 114.937 14.9983 -3.4968 -63.0051 TIMING: 385840 CPU: 1227.89, 0.0031259/step Wall: 1227.89, 0.00312589/step, 0.0991256 hours remaining, 237.738281 MB of memory in use. ENERGY: 385840 3973.9770 20438.9475 14575.8791 263.3909 -202905.2681 2715.5151 119.8267 0.0000 52248.5385 -108569.1934 300.2731 -160817.7318 -108216.3047 299.0955 -224.3420 -193.8437 765126.1310 -30.8469 -30.0177 PRESSURE: 385880 -189.765 123.253 -19.1324 44.7662 -445.966 86.6783 -89.0875 103.282 -134.339 GPRESSURE: 385880 -169.925 0.899609 13.3607 43.2732 -401.635 45.7067 -75.339 78.9783 -117.545 PRESSAVG: 385880 50.9282 34.5495 30.6732 -38.7247 -33.5193 109.201 -19.0126 80.6161 -34.465 GPRESSAVG: 385880 55.3833 27.4073 29.1121 -49.3592 -38.9756 102.609 -14.8569 79.5914 -34.5218 TIMING: 385880 CPU: 1228.02, 0.00320126/step Wall: 1228.02, 0.00320127/step, 0.10148 hours remaining, 237.738281 MB of memory in use. ENERGY: 385880 4000.0162 20560.5343 14566.5695 248.0362 -202950.1955 2806.1775 125.6458 0.0000 52127.8705 -108515.3455 299.5796 -160643.2160 -108144.2000 299.8972 -256.6902 -229.7019 765666.2191 -5.6854 -6.0380 PRESSURE: 385920 -220.408 -80.333 -152.01 -127.457 -156.74 -28.0765 -272.552 56.246 78.3909 GPRESSURE: 385920 -126.63 69.6581 -203.505 -157.724 -179.806 -133.007 -141.412 12.3162 89.6418 PRESSAVG: 385920 65.9828 41.2915 58.3916 -27.8148 -222.454 -27.1719 -38.3323 22.6268 50.4176 GPRESSAVG: 385920 65.2997 53.4251 52.9967 -32.0229 -222.057 -23.5735 -36.4927 28.1845 50.9621 TIMING: 385920 CPU: 1228.14, 0.00314274/step Wall: 1228.14, 0.00314274/step, 0.0995901 hours remaining, 237.738281 MB of memory in use. ENERGY: 385920 4088.7253 20549.9972 14690.9795 220.4517 -203526.2822 3291.5423 127.3113 0.0000 52105.5028 -108451.7721 299.4510 -160557.2749 -108094.4484 299.4880 -99.5860 -72.2646 764963.6385 -35.3513 -35.2651 PRESSURE: 385960 226.521 185.091 145.784 185.598 -324.643 -129.122 49.6028 -37.7143 -131.416 GPRESSURE: 385960 236.561 178.849 191.872 105.481 -235.97 -110.785 59.4591 15.9771 -150.925 PRESSAVG: 385960 44.9302 7.40388 73.1309 -13.0343 -40.0655 -73.6343 -40.3812 14.5109 -46.6769 GPRESSAVG: 385960 42.2336 7.77469 79.2798 -16.8869 -38.7824 -80.47 -51.4382 11.1681 -43.5653 TIMING: 385960 CPU: 1228.27, 0.00314823/step Wall: 1228.27, 0.00314822/step, 0.0997288 hours remaining, 237.738281 MB of memory in use. ENERGY: 385960 4008.3015 20354.6418 14641.7488 261.8042 -203032.3212 2943.5506 116.7960 0.0000 52186.6285 -108518.8500 299.9173 -160705.4784 -108145.9753 299.3672 -76.5129 -50.1115 765249.4055 -13.9374 -13.3714 PRESSURE: 386000 -290.448 100.213 22.2816 89.3075 -147.157 -145.329 10.9019 -91.1469 -282.81 GPRESSURE: 386000 -250.471 75.7906 60.6361 112.509 -131.808 -165.561 -18.0124 -115.299 -246.631 PRESSAVG: 386000 -65.5993 29.7284 75.4125 29.1166 9.1774 -57.8539 16.5214 21.0893 -46.4613 GPRESSAVG: 386000 -67.9378 21.6685 78.8493 36.616 11.5103 -53.8715 18.2817 11.9465 -45.4399 TIMING: 386000 CPU: 1228.4, 0.00320281/step Wall: 1228.4, 0.00320281/step, 0.101422 hours remaining, 237.738281 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: 386000 3999.5482 20563.7196 14645.5595 273.2406 -203069.2776 2936.0249 109.2117 0.0000 52035.0713 -108506.9018 299.0463 -160541.9732 -108145.2416 299.7139 -240.1385 -209.6368 765098.9580 -34.2944 -33.9558 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 -82.4863 222.354 55.1718 211.696 209.852 7.70059 84.8603 46.864 431.055 GPRESSURE: 386040 -39.2904 153.573 48.3279 134.571 317.031 19.6098 177.848 -37.9561 382.9 PRESSAVG: 386040 11.487 17.0861 -30.2027 7.56017 -13.5416 -190.209 -18.1345 -152.132 14.8549 GPRESSAVG: 386040 12.9159 17.4705 -38.2459 5.65764 -15.0687 -185.378 -13.8622 -146.326 15.5278 TIMING: 386040 CPU: 1228.6, 0.00507736/step Wall: 1228.6, 0.00507736/step, 0.160727 hours remaining, 237.738281 MB of memory in use. ENERGY: 386040 4018.3031 20425.4398 14658.1326 270.6612 -202959.4554 2803.6791 106.6942 0.0000 52047.3561 -108629.1893 299.1169 -160676.5454 -108264.9689 300.0742 186.1401 220.2137 764713.2377 4.2668 4.4583 PRESSURE: 386080 -57.4678 -113.083 -157.988 -105.857 -169.881 85.5195 -106.653 80.7155 168.221 GPRESSURE: 386080 -80.8687 -77.327 -122.171 -87.8109 -176.704 4.89751 -93.01 36.8931 272.479 PRESSAVG: 386080 31.5907 27.6206 15.2162 24.6409 76.7167 -103.795 64.6302 -81.0279 39.8446 GPRESSAVG: 386080 38.6472 21.3005 17.9095 34.3105 77.2465 -99.3156 62.103 -87.6616 31.5145 TIMING: 386080 CPU: 1228.73, 0.00310959/step Wall: 1228.73, 0.0031096/step, 0.0984014 hours remaining, 237.738281 MB of memory in use. ENERGY: 386080 4006.0558 20378.8347 14630.6436 264.5681 -203214.2865 2830.0823 120.8165 0.0000 52296.5044 -108686.7811 300.5487 -160983.2855 -108315.3471 299.4597 -19.7093 4.9689 763787.5411 49.3840 49.1360 PRESSURE: 386120 -60.0601 -193.755 134.513 -190.172 -196.788 154.101 148.516 152.682 149.166 GPRESSURE: 386120 -82.2739 -145.354 128.757 -237.287 -82.0057 129.996 31.7953 144.611 126.107 PRESSAVG: 386120 36.5021 -35.3202 -6.11174 -27.9743 -36.193 47.2663 35.4256 44.9378 -30.6816 GPRESSAVG: 386120 31.0397 -28.8645 -13.345 -37.9463 -33.2215 38.3766 35.8686 47.2706 -27.3262 TIMING: 386120 CPU: 1228.85, 0.00314534/step Wall: 1228.85, 0.00314534/step, 0.0994977 hours remaining, 237.738281 MB of memory in use. ENERGY: 386120 3953.8448 20655.7838 14641.9307 241.5243 -203295.6492 3003.6275 110.3008 0.0000 51922.1383 -108766.4990 298.3972 -160688.6373 -108416.8084 299.4814 -35.8942 -12.7242 763498.7212 -10.1242 -9.8360 PRESSURE: 386160 -55.841 62.7677 21.7767 39.4453 -172.32 -33.2505 -24.5821 -10.4606 -228.162 GPRESSURE: 386160 -4.2042 91.6761 -46.5067 81.3521 -148.331 -31.4521 37.7137 -113.706 -224.088 PRESSAVG: 386160 -43.1625 -24.7012 51.3707 -34.7703 22.8335 35.2926 34.2181 48.3091 69.8706 GPRESSAVG: 386160 -43.0748 -20.1019 59.3669 -37.1431 17.7833 41.4391 27.1504 47.3633 75.7 TIMING: 386160 CPU: 1228.98, 0.00316616/step Wall: 1228.98, 0.00316616/step, 0.100121 hours remaining, 237.738281 MB of memory in use. ENERGY: 386160 3958.0701 20509.8978 14587.2100 252.6191 -202969.1266 2761.3454 117.7402 0.0000 51839.7561 -108942.4879 297.9238 -160782.2440 -108575.7580 298.5019 -152.1076 -125.5409 764601.2056 16.5139 16.8028 PRESSURE: 386200 -144.131 98.8827 -59.8021 60.2754 -111.097 243.655 -105.25 184.19 -80.4189 GPRESSURE: 386200 -116.924 133.589 -103.37 73.1275 2.273 241.149 -9.42689 114.275 -142.771 PRESSAVG: 386200 76.4789 0.337037 -60.0145 -31.5814 -48.1477 37.0072 -105.979 18.8481 3.99791 GPRESSAVG: 386200 80.4043 -5.79065 -61.5333 -21.872 -48.0685 32.1951 -102.599 24.7997 -0.977997 TIMING: 386200 CPU: 1229.1, 0.0031395/step Wall: 1229.1, 0.00313951/step, 0.0992433 hours remaining, 237.738281 MB of memory in use. ENERGY: 386200 4013.7578 20431.6160 14639.7934 239.4413 -203382.0958 2891.6685 113.1195 0.0000 52093.8186 -108958.8809 299.3839 -161052.6995 -108599.0097 298.7119 -111.8822 -85.8074 765239.5886 10.7764 10.4526 PRESSURE: 386240 184.997 -188.819 -172.744 -201.668 -223.565 -48.7137 -133.4 -210.842 -15.7156 GPRESSURE: 386240 262.579 -88.8303 -174.073 -166.807 -243.184 -67.5916 -96.6348 -161.541 3.82979 PRESSAVG: 386240 44.1076 16.9933 -85.6207 -9.10866 24.1293 83.7498 -86.5699 -28.8653 -38.7532 GPRESSAVG: 386240 41.3015 28.5739 -83.5185 -11.8564 27.5764 80.5792 -82.7788 -30.0895 -39.5386 TIMING: 386240 CPU: 1229.23, 0.00314367/step Wall: 1229.23, 0.00314367/step, 0.0993401 hours remaining, 237.738281 MB of memory in use. ENERGY: 386240 3918.3706 20465.3971 14615.3838 242.8517 -203725.6744 3295.9265 118.5721 0.0000 52132.0868 -108937.0858 299.6038 -161069.1727 -108571.5741 299.6324 -18.0945 7.7418 764023.2888 9.8279 9.7798 PRESSURE: 386280 -144.931 -40.1605 -277.39 -76.5457 -139.419 203.008 -195.243 29.6139 130.556 GPRESSURE: 386280 -51.653 -57.6115 -318.442 -93.3778 -111.758 218.409 -23.6335 -16.3466 71.2761 PRESSAVG: 386280 145.018 73.16 -23.9414 47.9724 -154.62 73.7616 54.7141 -93.023 -8.83147 GPRESSAVG: 386280 147.656 68.5048 -22.4958 38.2037 -158.193 74.2733 52.5399 -98.6964 -8.82393 TIMING: 386280 CPU: 1229.36, 0.00313801/step Wall: 1229.36, 0.00313801/step, 0.0991261 hours remaining, 237.738281 MB of memory in use. ENERGY: 386280 3988.5410 20459.3232 14610.9254 232.8892 -203511.0225 3094.6399 115.6553 0.0000 52016.2641 -108992.7842 298.9382 -161009.0484 -108636.2085 298.6966 -51.2647 -30.7116 763783.9917 -6.1447 -6.4534 PRESSURE: 386320 34.2678 -20.8852 146.646 -76.2182 -149.307 238.657 138.719 30.201 367.033 GPRESSURE: 386320 -7.37269 -91.5927 177.872 17.4928 -78.3149 286.116 70.4263 -69.3096 424.271 PRESSAVG: 386320 -80.9844 24.9437 29.0182 -23.7361 55.7079 176.84 61.949 -14.2419 29.1031 GPRESSAVG: 386320 -84.03 15.4592 31.0215 -18.7847 56.6776 178.522 59.4568 -12.5609 30.6908 TIMING: 386320 CPU: 1229.48, 0.003111/step Wall: 1229.48, 0.003111/step, 0.0982383 hours remaining, 237.738281 MB of memory in use. ENERGY: 386320 3879.6732 20347.7343 14674.5513 270.2004 -203222.4798 2955.9826 122.2928 0.0000 51995.4005 -108976.6447 298.8183 -160972.0452 -108614.8241 298.2961 83.9980 112.8613 763385.2822 1.2755 1.1128 PRESSURE: 386360 -537.477 -10.8205 -245.663 -69.1116 -193.076 74.5283 -261.824 -55.6647 -339.458 GPRESSURE: 386360 -409.941 10.7013 -229.149 -89.7081 -198.052 26.1745 -230.42 -36.4151 -374.438 PRESSAVG: 386360 3.05881 45.6795 -10.5081 -9.92807 -8.90113 107.048 -30.9269 -70.6218 54.2624 GPRESSAVG: 386360 2.64483 47.6329 -23.7478 -3.89532 -6.76559 109.628 -30.2989 -62.3022 51.9637 TIMING: 386360 CPU: 1229.6, 0.0031228/step Wall: 1229.6, 0.0031228/step, 0.0985764 hours remaining, 237.738281 MB of memory in use. ENERGY: 386360 4017.3016 20297.2624 14651.4369 263.0475 -203023.1810 2583.4642 115.6067 0.0000 51997.9684 -109097.0931 298.8330 -161095.0616 -108734.9260 298.2412 -356.6701 -327.4769 763325.9938 16.1400 15.9476 PRESSURE: 386400 -4.38593 -236.56 245.101 -272.623 -185.425 22.0494 247.428 -6.79612 24.8663 GPRESSURE: 386400 32.2137 -253.6 203.206 -122.602 -117.158 -86.8374 291.602 21.7526 10.024 PRESSAVG: 386400 -142.797 -36.9598 -12.2184 -84.9171 226.457 176.56 -19.5261 105.638 17.2771 GPRESSAVG: 386400 -140.8 -29.9172 -8.23254 -89.3097 223.679 169.769 -15.846 102.867 18.5546 TIMING: 386400 CPU: 1229.73, 0.0031326/step Wall: 1229.73, 0.0031326/step, 0.098851 hours remaining, 237.738281 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: 386400 3961.1970 20342.7129 14696.2535 279.0031 -203210.6447 2730.3243 104.0399 0.0000 51995.4904 -109101.6236 298.8188 -161097.1140 -108747.8169 298.1938 -54.9815 -24.9735 763509.2169 33.6457 33.8112 PRESSURE: 386440 -47.7463 170.869 -310.511 155.746 -10.4093 -68.0226 -320.712 -49.0212 -301.977 GPRESSURE: 386440 -79.6156 136.95 -337.39 79.864 -37.373 -3.85484 -205.079 -129.523 -166.391 PRESSAVG: 386440 29.3693 29.9471 65.7686 -1.0758 -14.8457 -31.1114 56.6833 -28.3517 -13.1463 GPRESSAVG: 386440 24.9498 26.2184 64.2165 -4.05683 -13.5783 -24.0975 49.7137 -31.6849 -9.53176 TIMING: 386440 CPU: 1229.86, 0.00312165/step Wall: 1229.86, 0.00312165/step, 0.0984706 hours remaining, 237.738281 MB of memory in use. ENERGY: 386440 4002.6015 20443.1339 14634.9792 248.8554 -202916.6215 2625.4818 103.8229 0.0000 51772.4396 -109085.3073 297.5369 -160857.7468 -108724.8355 298.3414 -120.0441 -94.4600 762661.6214 0.4591 0.6132 PRESSURE: 386480 -83.3834 8.84686 342.655 -6.39608 -204.555 102.377 284.969 126.313 -151.117 GPRESSURE: 386480 -24.0564 142.512 275.029 -37.8308 -183.529 228.796 115.95 24.1047 -167.831 PRESSAVG: 386480 82.1892 68.0091 -28.3603 51.492 69.9888 -101.489 -65.8492 -76.0828 -11.0531 GPRESSAVG: 386480 89.6465 62.4361 -24.2786 65.3587 68.0335 -104.495 -54.3136 -72.0224 -16.1065 TIMING: 386480 CPU: 1229.98, 0.00311569/step Wall: 1229.98, 0.00311569/step, 0.0982481 hours remaining, 237.738281 MB of memory in use. ENERGY: 386480 3928.7786 20441.9741 14620.1311 253.1635 -203291.6120 2723.9216 110.2831 0.0000 52156.9030 -109056.4570 299.7464 -161213.3600 -108696.9145 298.5666 -146.3517 -125.1389 763290.9613 47.0416 47.1912 PRESSURE: 386520 -383.579 70.8508 -317.761 43.666 -46.0496 -237.457 -353.225 -185.369 -91.9433 GPRESSURE: 386520 -330.628 34.7495 -247.798 -16.0328 1.62721 -202.149 -263.773 -197.977 -85.4791 PRESSAVG: 386520 -36.5348 24.7935 27.9587 7.04401 35.2731 -46.6926 -11.3127 -7.16741 -5.62006 GPRESSAVG: 386520 -41.6653 26.4043 21.6159 0.785449 37.9971 -42.0365 -9.43123 -4.84543 -3.81436 TIMING: 386520 CPU: 1230.1, 0.00312607/step Wall: 1230.1, 0.00312607/step, 0.0985406 hours remaining, 237.738281 MB of memory in use. ENERGY: 386520 3947.4545 20367.4699 14618.5928 260.3450 -203370.3383 3010.4211 125.4084 0.0000 52054.5446 -108986.1020 299.1582 -161040.6467 -108622.6537 298.8779 -173.8571 -138.1599 764079.5605 -2.2939 -2.4942 PRESSURE: 386560 -257.443 45.6835 159.401 9.53882 -184.37 401.902 128.952 419.583 78.3428 GPRESSURE: 386560 -285.414 11.4533 47.2281 8.87613 -120.958 347.114 67.921 260.11 119.332 PRESSAVG: 386560 -160.688 99.0457 -21.2062 59.5464 81.5055 59.378 -56.2067 99.4591 -43.096 GPRESSAVG: 386560 -156.913 98.3192 -10.4285 60.3293 72.9202 49.3566 -73.3988 86.2851 -40.0362 TIMING: 386560 CPU: 1230.23, 0.00315791/step Wall: 1230.23, 0.00315791/step, 0.0995093 hours remaining, 237.738281 MB of memory in use. ENERGY: 386560 3996.4638 20248.8412 14610.0798 239.4969 -202836.2371 2628.9103 118.2383 0.0000 52056.0497 -108938.1572 299.1668 -160994.2069 -108572.7989 299.0083 -121.1568 -95.6803 764297.0131 -40.7595 -41.3430 PRESSURE: 386600 125.58 -145.841 -133.656 -148.7 -456.039 -258.935 -137.304 -330.977 303.071 GPRESSURE: 386600 134.587 -233.762 -118.548 -140.746 -332.27 -221.137 -54.3188 -183.817 248.385 PRESSAVG: 386600 -95.9221 -33.8287 15.7613 -51.9667 50.7608 24.0477 6.53477 -7.32781 -15.4187 GPRESSAVG: 386600 -97.1966 -37.4443 12.353 -42.6307 55.2429 28.0472 9.35839 12.3738 -18.7984 TIMING: 386600 CPU: 1230.36, 0.00316491/step Wall: 1230.36, 0.00316491/step, 0.0996947 hours remaining, 237.738281 MB of memory in use. ENERGY: 386600 3900.1753 20569.2012 14634.5174 252.8784 -203341.2274 3035.2093 109.8940 0.0000 51964.7104 -108874.6413 298.6419 -160839.3517 -108512.6806 298.5614 -9.1294 16.9009 763216.3009 -20.1933 -20.2507 PRESSURE: 386640 64.1263 -125.835 -49.0488 -107.527 289.338 36.3912 -10.2361 0.048907 -155.761 GPRESSURE: 386640 68.5676 -14.951 -7.508 -181.947 320.473 -73.7114 -10.1795 55.9115 -112.708 PRESSAVG: 386640 -29.3933 -66.0424 -51.2361 -56.66 101.171 29.3435 -36.0698 -21.3095 29.7716 GPRESSAVG: 386640 -33.2762 -52.724 -52.0023 -80.2021 102.779 32.3551 -32.3898 -36.1072 31.6309 TIMING: 386640 CPU: 1230.48, 0.00313988/step Wall: 1230.48, 0.00313988/step, 0.0988712 hours remaining, 237.738281 MB of memory in use. ENERGY: 386640 3969.7069 20448.6505 14597.4698 237.1552 -203039.7233 2761.2179 122.1159 0.0000 51848.5383 -109054.8687 297.9743 -160903.4070 -108693.6291 298.7937 65.9011 92.1112 763336.6469 33.8498 33.7112 PRESSURE: 386680 -460.175 12.0283 -87.6571 29.3845 -39.2359 91.2802 -44.2346 54.7273 -173.028 GPRESSURE: 386680 -438.319 -25.5967 -106.252 18.4183 22.5915 113.726 -94.017 -109.048 -169.638 PRESSAVG: 386680 -189.87 2.41403 -151.492 23.231 129.702 -31.9249 -104.725 -70.9544 37.6261 GPRESSAVG: 386680 -180.253 1.74133 -146.083 28.1359 127.141 -36.0357 -101.559 -68.2521 30.6676 TIMING: 386680 CPU: 1230.61, 0.00312091/step Wall: 1230.61, 0.00312091/step, 0.0982394 hours remaining, 237.738281 MB of memory in use. ENERGY: 386680 3966.7274 20297.3637 14608.2721 253.4009 -203035.1002 2791.6072 124.3572 0.0000 51984.1537 -109009.2180 298.7536 -160993.3717 -108645.8884 298.8353 -224.1463 -195.1218 763812.0182 -7.5141 -7.4814 PRESSURE: 386720 -532.401 -167.144 67.7057 -142.425 -224.499 68.0112 132.759 -2.10212 -345.835 GPRESSURE: 386720 -489.449 -189.748 55.6776 -130.144 -221.054 89.0448 173.639 10.7532 -299.694 PRESSAVG: 386720 -134.954 28.7844 -93.0505 42.4757 166.598 26.2676 -35.7027 -26.4958 8.89518 GPRESSAVG: 386720 -142.995 17.7668 -98.76 47.0337 169.783 28.042 -30.9674 -19.0551 14.161 TIMING: 386720 CPU: 1230.73, 0.00311105/step Wall: 1230.73, 0.00311105/step, 0.0978944 hours remaining, 237.738281 MB of memory in use. ENERGY: 386720 4040.0150 20387.4588 14604.3688 265.6558 -203325.4258 2872.3687 116.9142 0.0000 51998.4368 -109040.2077 298.8357 -161038.6445 -108668.7195 298.0528 -367.5786 -336.7322 764767.7223 13.5131 13.6497 PRESSURE: 386760 -71.9415 -274.454 122.277 -240.858 -364.274 251.549 257.611 198.367 -109.787 GPRESSURE: 386760 -84.0711 -144.186 126.242 -208.134 -211.347 158.296 286.143 266.756 -175.772 PRESSAVG: 386760 -23.2266 -111.346 -90.1141 -77.1998 29.1631 62.0631 6.30038 -9.76399 18.1482 GPRESSAVG: 386760 -18.6133 -104.283 -89.6271 -79.0234 26.5803 63.8425 2.41509 -18.2693 14.8982 TIMING: 386760 CPU: 1230.86, 0.00315311/step Wall: 1230.86, 0.00315311/step, 0.0991828 hours remaining, 237.738281 MB of memory in use. ENERGY: 386760 4046.8070 20486.8172 14585.6178 257.6170 -202885.8063 2740.0722 120.8781 0.0000 51579.7150 -109068.2818 296.4293 -160647.9969 -108718.9514 298.0225 -182.0010 -157.0631 765339.6292 8.0282 7.6218 PRESSURE: 386800 -66.7145 35.6268 2.1517 87.5498 202.705 -22.2765 164.898 -62.0444 -399.409 GPRESSURE: 386800 -36.0215 -91.4723 34.8518 9.42881 129.157 -35.6619 122.5 -12.8713 -276.799 PRESSAVG: 386800 -5.45249 26.9473 -120.578 65.1446 -8.91703 87.52 38.8209 49.5889 -25.4271 GPRESSAVG: 386800 -7.15881 24.0197 -120.782 62.7399 -12.5327 92.9869 38.7601 54.8651 -19.1612 TIMING: 386800 CPU: 1230.98, 0.00312314/step Wall: 1230.98, 0.00312314/step, 0.0982054 hours remaining, 237.738281 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: 386800 4015.2778 20597.5862 14644.2773 272.2593 -203401.1295 2925.1028 124.9177 0.0000 51723.0052 -109098.7032 297.2528 -160821.7084 -108749.1093 298.3404 -87.8061 -61.2212 763867.9768 -13.2655 -12.9509 PRESSURE: 386840 -21.5184 2.06902 23.2863 11.9503 33.5954 185.827 176.066 113.292 241.889 GPRESSURE: 386840 -12.4772 34.4678 5.30374 17.443 72.6382 171.58 137.932 87.8288 259.802 PRESSAVG: 386840 -24.2111 -74.8831 -226.775 -40.2223 45.7295 22.0497 -63.3708 -32.9896 49.0181 GPRESSAVG: 386840 -24.6296 -71.2011 -224.947 -38.3951 47.8769 11.6295 -65.4247 -21.8834 45.4685 TIMING: 386840 CPU: 1231.11, 0.00312305/step Wall: 1231.11, 0.00312305/step, 0.0981679 hours remaining, 237.738281 MB of memory in use. ENERGY: 386840 3976.5222 20438.3191 14598.1866 258.4380 -203258.1371 2930.1042 116.0778 0.0000 51753.0315 -109187.4577 297.4254 -160940.4892 -108838.9011 298.4167 84.6552 106.6542 764038.7453 23.5121 22.9053 PRESSURE: 386880 153.11 185.924 -71.3763 144.924 40.2559 -20.4099 67.3064 -76.9309 485.789 GPRESSURE: 386880 207.05 126.534 -99.3126 188.73 57.6678 95.6663 139.656 -112.131 518.099 PRESSAVG: 386880 -34.8941 48.6535 -55.5013 33.1275 56.0671 112.462 80.9362 48.2217 3.04392 GPRESSAVG: 386880 -39.8231 48.7269 -68.9638 35.6349 60.1368 123.858 94.7481 27.0016 6.43329 TIMING: 386880 CPU: 1231.23, 0.0031268/step Wall: 1231.23, 0.0031268/step, 0.0982511 hours remaining, 237.738281 MB of memory in use. ENERGY: 386880 3880.1574 20389.9009 14620.6899 248.0178 -203307.3849 3123.3879 107.3903 0.0000 51757.0753 -109180.7655 297.4486 -160937.8407 -108826.5995 297.2161 226.3849 260.9392 763123.5595 8.0723 8.9157 PRESSURE: 386920 142.584 154.288 -64.9569 102.299 -150.166 -80.9664 98.3342 -121.998 -167.777 GPRESSURE: 386920 113.268 -4.44646 -33.869 120.977 -81.1842 -191.966 132.774 -86.872 -136.795 PRESSAVG: 386920 53.9327 33.009 -142.003 -13.8824 -15.2763 44.0278 12.663 -7.61476 67.2303 GPRESSAVG: 386920 60.9578 25.1737 -138.761 -12.1341 -18.5752 39.572 3.57792 3.25818 60.5069 TIMING: 386920 CPU: 1231.36, 0.00309979/step Wall: 1231.36, 0.00309979/step, 0.0973679 hours remaining, 237.738281 MB of memory in use. ENERGY: 386920 3944.3859 20487.5794 14581.2536 264.4584 -203417.5795 2944.8202 114.5812 0.0000 51869.1346 -109211.3663 298.0926 -161080.5008 -108843.8471 297.6626 -58.4528 -34.9035 762897.3099 35.2956 34.2965 PRESSURE: 386960 -50.1694 134.087 198.727 100.358 -248.34 -61.453 313.024 -83.0704 -71.4712 GPRESSURE: 386960 -34.2233 19.8293 207.591 47.5539 -233.263 110.28 215.946 44.6376 -33.1549 PRESSAVG: 386960 69.698 22.9434 -29.1334 -28.9334 98.401 -71.6757 115.515 -98.3229 -38.4688 GPRESSAVG: 386960 64.2563 24.7428 -26.4735 -22.9905 100.022 -71.8286 105.24 -113.227 -34.3385 TIMING: 386960 CPU: 1231.48, 0.00314763/step Wall: 1231.48, 0.00314763/step, 0.0988356 hours remaining, 237.738281 MB of memory in use. ENERGY: 386960 3941.4496 20232.0462 14654.9830 250.1478 -203040.8419 2798.7627 110.8226 0.0000 51846.3465 -109206.2834 297.9617 -161052.6299 -108851.3142 297.8294 -123.3270 -100.2138 764388.8457 43.2101 43.3131 PRESSURE: 387000 33.7526 87.0678 -213.536 86.9345 115.131 -41.3872 -132.042 -66.2687 34.5964 GPRESSURE: 387000 83.3929 29.1589 -250.2 131.738 118.077 -23.2248 -95.5268 -84.4728 45.8994 PRESSAVG: 387000 -28.9552 55.0869 -54.2205 40.4355 -81.7631 -120.412 37.1552 -131.98 -9.0961 GPRESSAVG: 387000 -26.3502 60.3746 -53.7776 29.9086 -83.3493 -119.347 50.6991 -117.078 -10.0585 TIMING: 387000 CPU: 1231.61, 0.00320156/step Wall: 1231.61, 0.00320156/step, 0.100493 hours remaining, 237.738281 MB of memory in use. ENERGY: 387000 3963.2590 20345.5075 14615.1517 236.1468 -203236.2325 2921.3207 110.0328 0.0000 51837.0432 -109207.7708 297.9082 -161044.8140 -108849.5113 298.0513 61.1599 82.4565 764954.3626 -39.9381 -39.9194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 387000 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: 387040 -43.3711 -177.901 -74.126 -166.558 -81.014 15.4379 -21.8364 -68.5497 295.889 GPRESSURE: 387040 -128.856 -159.43 0.473497 -218.098 27.8632 18.4899 18.3226 -27.21 367.494 PRESSAVG: 387040 -59.0537 -71.5616 65.9162 -66.0273 -17.0605 -16.1738 140.349 -76.9549 21.9386 GPRESSAVG: 387040 -61.5771 -75.109 78.4133 -67.8946 -15.7927 -20.1306 128.431 -84.871 21.6392 TIMING: 387040 CPU: 1231.87, 0.00654969/step Wall: 1231.87, 0.00654969/step, 0.205515 hours remaining, 237.863281 MB of memory in use. ENERGY: 387040 3919.1337 20282.4891 14600.1255 245.2636 -203440.1927 3022.0847 119.3467 0.0000 52056.9594 -109194.7902 299.1721 -161251.7496 -108827.6413 297.9899 57.1678 88.8337 763948.6481 -18.0585 -18.5769 PRESSURE: 387080 244.188 -83.7931 -57.4202 -35.8047 -22.4147 17.5112 -47.2283 -40.4442 254.242 GPRESSURE: 387080 402.49 -65.0185 -43.4327 -14.5001 -79.6499 80.279 86.8698 -16.8991 233.13 PRESSAVG: 387080 65.7702 43.192 29.4301 74.5099 -88.2608 98.8082 66.1101 31.262 24.8168 GPRESSAVG: 387080 68.7184 41.6002 8.68025 80.2852 -87.4632 102.606 72.8977 47.015 21.9613 TIMING: 387080 CPU: 1232, 0.00311897/step Wall: 1232, 0.00311897/step, 0.0978317 hours remaining, 237.863281 MB of memory in use. ENERGY: 387080 3876.2346 20184.4465 14652.9015 246.5649 -203506.3078 3055.4141 117.8359 0.0000 52048.4586 -109324.4517 299.1232 -161372.9103 -108956.7605 297.9992 158.6716 185.3235 763303.0688 0.7754 1.0721 PRESSURE: 387120 -11.7607 61.397 69.9592 117.001 -17.6908 5.52722 5.32657 42.5072 -284.601 GPRESSURE: 387120 -9.87446 55.7908 57.1109 41.609 -5.34146 -33.8784 -40.6625 138.11 -214.95 PRESSAVG: 387120 81.6306 15.4035 85.8638 65.1205 -73.8597 -40.9728 51.457 -57.3035 71.2139 GPRESSAVG: 387120 78.1134 25.9878 95.9854 62.9621 -79.3324 -35.1236 52.7057 -71.8485 79.9377 TIMING: 387120 CPU: 1232.12, 0.00311352/step Wall: 1232.12, 0.00311352/step, 0.097626 hours remaining, 237.863281 MB of memory in use. ENERGY: 387120 3984.5829 20216.1997 14640.2740 244.7505 -203418.2092 3063.1881 114.3435 0.0000 51906.3795 -109248.4910 298.3067 -161154.8705 -108887.9933 298.6367 -104.6843 -76.7220 764655.1494 26.3283 26.2396 PRESSURE: 387160 244.813 -147.725 168.694 -44.2861 44.0086 -104.402 48.3222 -8.34978 39.4869 GPRESSURE: 387160 392.9 -37.1496 181.667 -37.0889 67.2353 -101.464 116.576 -12.9473 -28.0421 PRESSAVG: 387160 16.3825 50.7867 91.1043 128.203 -19.9998 -78.4231 -6.95469 -12.7139 5.63314 GPRESSAVG: 387160 22.1609 39.5029 95.9331 128.236 -19.4708 -87.6071 -13.1235 -3.0336 0.341053 TIMING: 387160 CPU: 1232.25, 0.0031236/step Wall: 1232.25, 0.0031236/step, 0.0979074 hours remaining, 237.863281 MB of memory in use. ENERGY: 387160 3851.1004 20485.9679 14596.9688 244.1937 -203705.0473 3217.7272 121.7529 0.0000 51956.7317 -109230.6048 298.5961 -161187.3365 -108866.9424 298.0641 109.4361 144.0311 764734.8923 0.6719 1.0104 PRESSURE: 387200 -125.918 -84.8568 226.972 -10.4664 -371.006 -252.339 156.037 -204.254 -352.012 GPRESSURE: 387200 -132.453 -16.3859 285.719 2.69899 -315.435 -273.056 130.175 -84.2952 -319.787 PRESSAVG: 387200 58.9697 -56.1691 167.091 39.0293 -96.733 20.2178 65.6918 94.9642 -0.48378 GPRESSAVG: 387200 51.7058 -55.7306 173.488 46.5914 -89.6553 20.888 68.7689 87.5787 -2.21209 TIMING: 387200 CPU: 1232.37, 0.00311097/step Wall: 1232.37, 0.00311097/step, 0.0974769 hours remaining, 237.863281 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: 387200 4009.5037 20535.4553 14592.0703 271.6638 -203440.0326 2845.2373 116.7208 0.0000 51923.9403 -109145.4411 298.4076 -161069.3814 -108786.5979 298.2978 -282.9786 -255.8918 764811.5024 -12.7490 -13.3872 PRESSURE: 387240 -121.372 -122.964 -55.5753 -104.86 -103.632 225.314 -35.5793 209.093 22.4672 GPRESSURE: 387240 -164.738 -75.4508 -114.663 -62.5324 -30.6747 241.307 -39.7003 182.802 101.346 PRESSAVG: 387240 -70.528 8.14685 103.156 54.988 50.9188 -30.1365 79.305 -23.0109 1.90663 GPRESSAVG: 387240 -64.3033 7.47921 96.1923 56.3291 40.3888 -28.5978 76.4815 -22.119 7.29224 TIMING: 387240 CPU: 1232.5, 0.00308407/step Wall: 1232.5, 0.00308407/step, 0.0965998 hours remaining, 237.863281 MB of memory in use. ENERGY: 387240 3926.1083 20448.3407 14560.6665 219.2798 -203351.5952 2925.4422 111.7138 0.0000 52065.2658 -109094.7780 299.2198 -161160.0438 -108719.5771 298.7400 -67.5123 -31.3555 764829.6629 -5.9009 -5.5408 PRESSURE: 387280 -36.0167 -28.954 -97.2535 -58.2476 -52.6285 -113.488 -34.1739 -109.644 280.778 GPRESSURE: 387280 -18.809 -61.1259 -62.1074 -61.9469 43.5564 -33.4012 17.806 -133.772 231.843 PRESSAVG: 387280 -85.4408 35.7022 -93.382 28.5214 -61.6816 -17.1737 -37.5035 -33.2083 4.12311 GPRESSAVG: 387280 -87.769 34.168 -94.0988 22.8525 -53.3479 -21.102 -30.9468 -26.6378 -1.94588 TIMING: 387280 CPU: 1232.62, 0.00312222/step Wall: 1232.62, 0.00312222/step, 0.0977603 hours remaining, 237.863281 MB of memory in use. ENERGY: 387280 3868.8916 20390.5339 14708.1137 244.6827 -203294.9294 3029.4569 127.5008 0.0000 51840.6684 -109085.0813 297.9290 -160925.7497 -108710.2926 298.9003 64.0444 85.5301 765011.0887 -47.6664 -47.6876 PRESSURE: 387320 -54.6892 -36.1154 -0.000414624 -94.9895 128.015 -21.1217 38.8596 77.6317 307.575 GPRESSURE: 387320 21.4753 -118.199 -52.8276 -69.2935 141.854 31.6287 96.8363 96.8336 294.708 PRESSAVG: 387320 -9.48842 -10.2636 -42.4585 -58.6869 -11.1386 -59.0379 12.9024 10.8338 -30.6343 GPRESSAVG: 387320 -9.37879 2.68976 -41.7181 -62.2708 -9.95484 -57.628 9.76939 -2.22423 -30.8173 TIMING: 387320 CPU: 1232.74, 0.00309851/step Wall: 1232.74, 0.00309851/step, 0.0969832 hours remaining, 237.863281 MB of memory in use. ENERGY: 387320 3981.1126 20415.0919 14714.9491 255.5108 -203581.9301 3226.7429 129.0499 0.0000 51800.4031 -109059.0698 297.6976 -160859.4729 -108696.9166 298.0855 126.9670 152.6790 763381.8718 -17.0871 -16.7170 PRESSURE: 387360 52.0977 -2.64703 -72.7033 -29.6857 369.507 -293.631 -114.486 -159.984 -409.704 GPRESSURE: 387360 130.205 -16.589 -75.5096 26.4124 361.495 -225.074 -73.108 -296.073 -392.297 PRESSAVG: 387360 -62.9763 -45.6885 -34.901 -90.5945 46.024 -141.35 -43.1177 -26.6876 34.6155 GPRESSAVG: 387360 -65.5444 -60.9412 -39.3517 -84.4335 45.533 -143.908 -42.6574 -14.1297 37.2414 TIMING: 387360 CPU: 1232.87, 0.00312938/step Wall: 1232.87, 0.00312938/step, 0.0979149 hours remaining, 237.863281 MB of memory in use. ENERGY: 387360 3965.1661 20356.5469 14659.5310 252.8073 -203455.2605 3028.8897 116.9336 0.0000 52119.0074 -108956.3785 299.5287 -161075.3859 -108583.8458 298.5479 3.9667 33.1345 762859.6762 5.8878 5.7434 PRESSURE: 387400 172.952 87.7288 196.057 87.3551 221.439 23.1438 114.603 93.7631 -387.434 GPRESSURE: 387400 123.176 -67.7871 171.75 47.0168 305.539 -51.2332 155.506 121.439 -334.596 PRESSAVG: 387400 -69.0764 50.2077 12.7349 39.0587 1.65129 -67.0825 -43.5134 19.0369 -8.03732 GPRESSAVG: 387400 -66.4245 50.324 12.4377 39.7219 -2.24873 -66.3745 -38.0862 13.8202 -6.54936 TIMING: 387400 CPU: 1232.99, 0.00312876/step Wall: 1232.99, 0.00312876/step, 0.0978607 hours remaining, 237.863281 MB of memory in use. ENERGY: 387400 4021.4951 20382.9746 14590.2389 238.6702 -203190.3775 3181.9001 116.3436 0.0000 51729.8500 -108928.9049 297.2922 -160658.7548 -108566.5969 298.1267 2.3188 31.3730 763877.3675 -25.1542 -25.0742 PRESSURE: 387440 -351.697 41.8739 -232.744 62.9185 -48.2229 -105.968 -306.215 -148.5 -41.9333 GPRESSURE: 387440 -202.508 25.9691 -179.558 75.1298 -91.8865 -165.363 -307.895 -143.493 -53.3568 PRESSAVG: 387440 -14.816 1.72116 -23.6343 18.6654 51.0554 -49.8892 -109.932 -28.3244 18.2333 GPRESSAVG: 387440 -10.1041 2.12244 -21.0837 23.9401 54.5263 -47.662 -119.68 -30.7138 9.71396 TIMING: 387440 CPU: 1233.12, 0.00312672/step Wall: 1233.12, 0.00312672/step, 0.0977622 hours remaining, 237.863281 MB of memory in use. ENERGY: 387440 3989.0200 20429.5333 14606.3127 266.0636 -202881.3294 2658.5417 126.0495 0.0000 51942.3241 -108863.4846 298.5133 -160805.8086 -108505.3814 298.4465 -147.2846 -115.9172 764856.1575 18.1576 18.0454 PRESSURE: 387480 -21.4929 -24.1325 -64.5428 -31.1072 -14.1947 119.049 -66.6594 12.5996 -84.1961 GPRESSURE: 387480 -81.0861 -9.36303 -52.3523 -126.679 88.8208 65.8501 -166.179 32.3288 -57.3934 PRESSAVG: 387480 -9.65519 31.1892 -50.4701 40.838 71.3892 -80.0743 -88.8417 -155.838 -47.8065 GPRESSAVG: 387480 -13.9917 34.8148 -47.0372 32.7979 67.4603 -81.4395 -88.8793 -147.409 -40.2836 TIMING: 387480 CPU: 1233.24, 0.00312877/step Wall: 1233.24, 0.00312877/step, 0.0977913 hours remaining, 237.863281 MB of memory in use. ENERGY: 387480 3961.8241 20414.3309 14583.2204 251.2459 -202956.8661 2888.9102 122.2708 0.0000 51891.5259 -108843.5381 298.2213 -160735.0640 -108480.6314 298.3865 -39.9612 -16.5529 764226.2826 4.6425 4.3950 PRESSURE: 387520 -90.8192 212.742 -243.28 171.23 -16.5212 -175.711 -130.26 -298.037 -207.711 GPRESSURE: 387520 -22.0684 182.478 -294.58 213.972 -78.2348 -135.634 -35.8527 -268.444 -127.982 PRESSAVG: 387520 -71.8781 98.415 -150.233 75.8349 0.635253 -11.6265 -90.8783 -126.494 -47.3327 GPRESSAVG: 387520 -76.7723 93.5681 -152.617 77.7915 6.56815 0.589788 -91.0968 -123.57 -48.4824 TIMING: 387520 CPU: 1233.37, 0.00311525/step Wall: 1233.37, 0.00311525/step, 0.0973343 hours remaining, 237.863281 MB of memory in use. ENERGY: 387520 3922.6786 20447.0731 14596.2000 248.1374 -202519.5585 2533.3749 106.2616 0.0000 51845.0138 -108820.8191 297.9540 -160665.8330 -108462.5697 298.4876 -105.0172 -76.0951 763551.6107 -39.5252 -39.5622 PRESSURE: 387560 -117.83 224.578 -323.788 176.561 -103.2 44.4386 -214.229 -103.01 -209.083 GPRESSURE: 387560 -103.518 159.791 -234.153 116.289 -32.5786 -26.6677 -263.726 -168.854 -224.304 PRESSAVG: 387560 -49.1412 59.0979 -96.3441 9.00873 51.0559 19.7081 31.6849 -110.164 54.9176 GPRESSAVG: 387560 -41.1038 51.8556 -95.6796 7.95086 46.9866 5.95158 43.0412 -119.658 49.5834 TIMING: 387560 CPU: 1233.5, 0.00314144/step Wall: 1233.5, 0.00314144/step, 0.0981175 hours remaining, 237.863281 MB of memory in use. ENERGY: 387560 3884.3055 20507.4874 14698.5305 232.6980 -203044.7690 2856.5457 113.8585 0.0000 51988.6887 -108762.6548 298.7797 -160751.3435 -108406.0419 298.1517 -143.3708 -120.1336 763560.2384 18.9441 18.4887 PRESSURE: 387600 -609.428 -81.3619 25.8755 -108.8 -7.90569 -4.85293 110.328 -89.7504 99.0805 GPRESSURE: 387600 -532.853 -9.62858 46.4886 -161.384 31.5175 80.0415 -2.78847 -187.678 62.0076 PRESSAVG: 387600 -29.4041 3.30126 -236.356 -31.9005 115.089 73.6508 -135.413 -30.1269 -69.1398 GPRESSAVG: 387600 -33.9366 23.2238 -242.543 -39.0689 115.234 78.9582 -134.133 -29.4852 -63.805 TIMING: 387600 CPU: 1233.62, 0.00311857/step Wall: 1233.62, 0.00311857/step, 0.0973688 hours remaining, 237.863281 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: 387600 3915.3585 20486.2943 14700.8984 264.2869 -202817.4987 2587.6790 131.3663 0.0000 51962.9712 -108768.6441 298.6319 -160731.6153 -108415.7309 298.5716 -172.7510 -146.4426 764090.3172 5.5152 5.8308 PRESSURE: 387640 -97.7873 -21.6692 -214.523 -49.1052 -57.2801 -91.7493 -188.951 -93.7273 -472.597 GPRESSURE: 387640 -20.2063 38.9011 -170.423 -68.0242 7.62149 -129.69 -192.725 -188.079 -547.446 PRESSAVG: 387640 -116.283 -32.1385 29.3197 -56.563 28.4218 -13.7081 80.7579 -66.5699 -6.76428 GPRESSAVG: 387640 -120.871 -31.3485 35.6898 -57.9048 26.4426 -15.6609 80.9338 -76.461 0.456198 TIMING: 387640 CPU: 1233.74, 0.00312434/step Wall: 1233.74, 0.00312435/step, 0.0975143 hours remaining, 237.863281 MB of memory in use. ENERGY: 387640 3907.3539 20348.7657 14618.6515 262.0447 -203310.0854 3157.3257 122.1554 0.0000 52110.2128 -108783.5755 299.4781 -160893.7884 -108416.1758 298.5245 -209.2216 -186.6768 763760.5062 -31.5420 -31.3240 PRESSURE: 387680 -112.163 -124.292 -148.053 -128.677 121.934 -136.011 -152.181 -44.6222 -124.362 GPRESSURE: 387680 -114.43 -136.582 -132.14 -128.999 91.0204 -112.394 -284.346 -51.0429 -50.5642 PRESSAVG: 387680 -42.2774 88.8608 -105.961 64.2505 4.68955 -86.9564 -84.516 -43.6997 90.3275 GPRESSAVG: 387680 -32.3515 76.281 -106.254 69.9101 2.10903 -85.7177 -94.882 -38.2072 83.2639 TIMING: 387680 CPU: 1233.87, 0.00312719/step Wall: 1233.87, 0.00312719/step, 0.0975684 hours remaining, 237.863281 MB of memory in use. ENERGY: 387680 3971.1247 20316.7299 14596.6138 239.7904 -203035.8456 2878.5622 115.4372 0.0000 52144.7261 -108772.8613 299.6765 -160917.5874 -108413.1935 298.9396 -38.1969 -24.6579 763390.8677 17.5799 17.6738 PRESSURE: 387720 -17.8787 -178.537 -119.856 -122.025 -187.394 -157.128 -185.318 -42.804 182.303 GPRESSURE: 387720 -36.0926 -210.482 -76.4848 -150.413 -53.5156 -171.876 -131.462 -22.7653 157.906 PRESSAVG: 387720 108.609 -64.74 -102.694 -30.8674 46.7532 -184.845 -154.153 -76.5181 -24.7111 GPRESSAVG: 387720 98.7484 -63.6304 -107.709 -36.4654 57.1509 -184.343 -147.004 -73.0713 -24.9628 TIMING: 387720 CPU: 1234, 0.00312998/step Wall: 1234, 0.00312998/step, 0.0976207 hours remaining, 237.863281 MB of memory in use. ENERGY: 387720 3960.8009 20381.5649 14518.0878 267.5733 -202786.4793 2757.3333 118.2934 0.0000 51958.5594 -108824.2664 298.6066 -160782.8258 -108471.5563 298.6104 -7.6565 22.7661 764012.8662 43.5504 43.6455 PRESSURE: 387760 138.151 -216.442 213.506 -161.801 341.326 30.3642 164.619 102.891 -52.6576 GPRESSURE: 387760 130.025 -249.422 164.299 -218.109 258.641 71.2661 28.9772 54.9809 93.5643 PRESSAVG: 387760 -87.6096 -158.646 -5.23992 -94.6419 1.76475 -146.991 -63.3044 -43.3034 66.5873 GPRESSAVG: 387760 -79.1922 -148.527 0.379653 -87.6264 -4.22666 -148.66 -71.1567 -42.2465 63.2312 TIMING: 387760 CPU: 1234.12, 0.00310362/step Wall: 1234.12, 0.00310362/step, 0.0967641 hours remaining, 237.863281 MB of memory in use. ENERGY: 387760 3887.0703 20383.1549 14614.2071 265.0401 -203198.0502 3096.1423 119.7620 0.0000 52013.0792 -108819.5944 298.9199 -160832.6736 -108452.5923 298.5998 142.2733 160.7435 764315.7753 -6.4192 -6.7292 PRESSURE: 387800 175.53 -33.1801 286.126 -13.8029 282.655 39.9126 212.303 62.2395 135.42 GPRESSURE: 387800 245.728 -129.329 357.158 -85.336 331.896 31.9335 132.074 10.9064 103.936 PRESSAVG: 387800 -46.7636 -104.968 8.87399 -74.0174 49.1335 36.6828 -42.7384 79.8242 -62.4388 GPRESSAVG: 387800 -50.3556 -111.483 7.2635 -71.4038 55.7542 39.575 -35.7789 74.2991 -64.559 TIMING: 387800 CPU: 1234.24, 0.00312929/step Wall: 1234.24, 0.0031293/step, 0.0975298 hours remaining, 237.863281 MB of memory in use. ENERGY: 387800 3985.2980 20296.7171 14597.4644 259.3565 -203348.5168 3163.4185 113.8525 0.0000 52098.8586 -108833.5512 299.4129 -160932.4098 -108472.4524 298.8131 197.8683 227.1867 762991.1670 -20.0230 -19.7201 PRESSURE: 387840 -82.9381 16.4396 62.9599 -23.5781 -246.63 -212.253 -14.0669 -181.65 283.261 GPRESSURE: 387840 -4.4524 57.4255 63.9015 -68.1796 -171.728 -215.977 50.7232 -144.429 188.871 PRESSAVG: 387840 72.5202 -66.9875 164.489 -79.0343 -5.9698 -81.223 70.9534 -48.3963 3.3117 GPRESSAVG: 387840 71.3265 -67.078 162.806 -82.8315 -10.097 -76.909 75.8047 -54.675 7.84422 TIMING: 387840 CPU: 1234.37, 0.00315514/step Wall: 1234.37, 0.00315514/step, 0.0983 hours remaining, 237.863281 MB of memory in use. ENERGY: 387840 3941.9449 20270.3826 14617.7773 237.2203 -202733.0033 2768.9327 123.2554 0.0000 51918.1389 -108855.3511 298.3743 -160773.4900 -108495.1483 299.0549 -15.4355 4.2303 764376.0257 23.2874 23.0246 PRESSURE: 387880 -156.123 156.305 95.2864 149.247 -276.326 -130.407 32.3272 -128.518 40.2051 GPRESSURE: 387880 -121.979 75.2145 117.416 215.059 -227.268 -139.003 61.5167 -143.876 34.0021 PRESSAVG: 387880 26.2594 -14.0184 125.575 -47.3621 47.3872 -14.9037 60.092 6.90093 50.1288 GPRESSAVG: 387880 29.3049 -7.60681 135.321 -53.642 43.9253 -25.936 43.5587 14.4646 50.7959 TIMING: 387880 CPU: 1234.5, 0.00311881/step Wall: 1234.5, 0.00311881/step, 0.0971336 hours remaining, 237.863281 MB of memory in use. ENERGY: 387880 4053.3174 20224.7298 14665.1794 234.5446 -203050.5004 2933.3855 119.0284 0.0000 51995.7436 -108824.5715 298.8203 -160820.3151 -108469.2526 298.5695 -130.7480 -105.0815 764308.5890 41.2585 41.3420 PRESSURE: 387920 -241.488 -7.66442 13.1841 20.3692 -98.1154 107.542 -29.56 40.218 86.8193 GPRESSURE: 387920 -253.419 -85.8142 -17.4121 58.4823 -101.865 110.041 -85.8621 52.1481 172.872 PRESSAVG: 387920 -67.9419 2.92121 20.4506 17.7968 89.6981 -31.2606 -31.7986 -72.9308 30.5841 GPRESSAVG: 387920 -69.0876 -3.71466 7.85693 25.0642 94.8327 -24.3259 -25.846 -72.3544 26.3591 TIMING: 387920 CPU: 1234.62, 0.00310356/step Wall: 1234.62, 0.00310356/step, 0.0966241 hours remaining, 237.863281 MB of memory in use. ENERGY: 387920 3908.4154 20309.7690 14608.7421 248.9981 -202933.9326 2901.3899 116.1713 0.0000 52004.8532 -108835.5937 298.8726 -160840.4469 -108481.2237 299.1219 -84.2614 -60.8039 764556.7852 17.4468 17.3680 PRESSURE: 387960 191.687 -37.141 -92.5456 -37.4257 106.413 93.1561 -68.7266 86.4153 -41.2407 GPRESSURE: 387960 233.62 -96.7955 -100.974 -89.2864 98.1804 10.9112 47.8422 73.274 16.7254 PRESSAVG: 387960 -16.1337 -54.6158 84.2599 -38.5776 19.7191 4.1851 67.4138 -39.7577 38.5515 GPRESSAVG: 387960 -14.9157 -58.5339 85.1414 -37.4418 11.8833 3.92632 71.6895 -39.5249 45.4261 TIMING: 387960 CPU: 1234.74, 0.00311578/step Wall: 1234.74, 0.00311578/step, 0.09697 hours remaining, 237.863281 MB of memory in use. ENERGY: 387960 3972.5022 20504.1204 14589.5647 250.6365 -203429.5168 3168.1488 116.8266 0.0000 52079.3560 -108748.3615 299.3008 -160827.7175 -108384.5536 298.8950 85.6196 116.1751 762941.9576 14.0456 14.1312 WRITING VELOCITIES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 388000 -195.642 -78.5442 19.3718 -99.2734 636.267 -207.735 109.273 -128.953 110.071 GPRESSURE: 388000 -188.453 142.728 -20.0981 -170.382 655.211 -288.528 181.323 -88.1852 135.518 PRESSAVG: 388000 -47.2984 5.08556 -86.9038 -13.8097 76.729 -34.1992 -18.0066 11.0925 -114.997 GPRESSAVG: 388000 -52.9909 17.4207 -77.7167 -28.0502 83.0709 -45.4123 -20.9766 20.6886 -115.616 TIMING: 388000 CPU: 1234.89, 0.00372028/step Wall: 1234.89, 0.00372028/step, 0.115742 hours remaining, 237.863281 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: 388000 3972.7122 20382.7051 14618.3585 246.9796 -203296.5409 3053.0111 118.3926 0.0000 52108.7021 -108795.6797 299.4694 -160904.3818 -108428.4256 299.0041 183.5652 200.7585 763166.9218 -28.5221 -28.5119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 388000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 388000 WRITING COORDINATES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART COORDINATES PRESSURE: 388040 204.787 -150.063 -84.7038 -149.574 189.858 -438.898 -62.1207 -326.666 -230.27 GPRESSURE: 388040 294.15 -186.69 -156.727 -155.782 249.962 -400.263 -101.482 -286.277 -272.749 PRESSAVG: 388040 -38.0446 64.1395 -29.1545 54.3808 68.5361 -142.182 31.8885 -48.7069 32.8275 GPRESSAVG: 388040 -34.2474 58.4144 -33.5859 61.3558 70.4118 -139.331 32.3388 -58.7892 26.5372 TIMING: 388040 CPU: 1235.08, 0.00473527/step Wall: 1235.08, 0.00473527/step, 0.147267 hours remaining, 237.863281 MB of memory in use. ENERGY: 388040 4077.6776 20278.8668 14548.0530 263.9374 -203269.7053 3061.0932 118.0498 0.0000 52195.4283 -108726.5990 299.9678 -160922.0273 -108365.2725 298.6852 54.7917 90.4543 762320.6884 21.1063 20.9005 PRESSURE: 388080 151.328 -117.568 -161.575 -53.368 237.491 77.249 -204.497 164.782 118.931 GPRESSURE: 388080 132.786 -149.336 -192.724 -81.9439 218.741 6.77505 -137.354 201.564 228.682 PRESSAVG: 388080 -157.32 -142.219 -99.2861 -107.02 91.7795 -176.435 -109.479 -66.5664 -26.8064 GPRESSAVG: 388080 -155.932 -147.825 -104.755 -95.7609 87.549 -174.733 -107.568 -69.2675 -24.4085 TIMING: 388080 CPU: 1235.21, 0.00312369/step Wall: 1235.21, 0.00312369/step, 0.0971121 hours remaining, 237.863281 MB of memory in use. ENERGY: 388080 3934.1085 20303.0480 14565.7560 245.8608 -202882.5921 2855.8938 122.1791 0.0000 52179.0080 -108676.7380 299.8735 -160855.7460 -108309.7562 299.3955 169.2500 193.4033 763349.1800 -30.7823 -30.9305 PRESSURE: 388120 -235.439 71.2884 2.69447 113.639 252.177 -97.8989 -23.3518 -55.1054 101.496 GPRESSURE: 388120 -174.54 -29.5015 -15.1281 217.164 336.984 -45.4072 -21.5549 22.5024 48.6412 PRESSAVG: 388120 -73.5792 -124.315 36.7003 -65.876 50.0512 -5.76581 -4.50154 68.6264 -3.88318 GPRESSAVG: 388120 -72.8046 -122.018 47.9089 -71.1498 48.4119 -3.34697 -6.93864 78.7651 -3.45489 TIMING: 388120 CPU: 1235.33, 0.00311728/step Wall: 1235.33, 0.00311728/step, 0.0968782 hours remaining, 237.863281 MB of memory in use. ENERGY: 388120 3985.8970 20321.7201 14576.5372 245.5455 -203438.3065 3268.0354 117.7577 0.0000 52173.4258 -108749.3878 299.8414 -160922.8135 -108383.7563 298.7101 39.4113 70.3619 763267.3530 -9.1371 -9.2825 PRESSURE: 388160 -21.9459 -52.2953 -433.952 -52.859 -238.783 -20.4748 -412.747 17.2876 147.133 GPRESSURE: 388160 -36.8839 -102.159 -421.281 -98.7373 -200.538 -164.282 -289.463 88.0803 192.629 PRESSAVG: 388160 -33.1088 -142.896 -25.6428 -129.548 81.8191 -98.3653 -25.9989 -70.7971 -17.103 GPRESSAVG: 388160 -40.0898 -147.919 -32.9555 -132.361 89.4513 -102.992 -14.7801 -69.9838 -14.6498 TIMING: 388160 CPU: 1235.46, 0.00313494/step Wall: 1235.46, 0.00313494/step, 0.0973921 hours remaining, 237.863281 MB of memory in use. ENERGY: 388160 3982.4067 20499.2073 14686.0759 255.4794 -202919.4214 2804.3834 127.2358 0.0000 51772.9893 -108791.6436 297.5401 -160564.6329 -108438.9566 298.6446 -37.8653 -14.9311 764792.9382 10.5358 11.5705 PRESSURE: 388200 157.052 -103.946 -84.6 -67.5012 122.762 -151.137 -50.4746 -109.755 -4.0722 GPRESSURE: 388200 223.425 -14.1552 -116.292 -63.1098 182.951 -14.2973 -119.568 -182.466 -30.3691 PRESSAVG: 388200 -59.7768 -99.1816 -99.3981 -86.9885 115.475 -17.286 -65.2451 21.5193 9.86744 GPRESSAVG: 388200 -55.1284 -85.9052 -101.094 -84.8009 111.017 3.17778 -78.5652 11.4983 7.59681 TIMING: 388200 CPU: 1235.58, 0.0031349/step Wall: 1235.58, 0.0031349/step, 0.097356 hours remaining, 237.863281 MB of memory in use. ENERGY: 388200 3986.3089 20407.7395 14668.9863 231.5072 -203476.5164 3307.7678 113.6476 0.0000 51888.0500 -108872.5091 298.2013 -160760.5592 -108504.0427 298.4147 91.9140 125.3354 764056.8026 21.8551 21.1618 PRESSURE: 388240 83.6667 -43.8381 125.948 -0.20371 -76.8981 -20.7968 117.382 -55.7827 211.01 GPRESSURE: 388240 131.511 -16.5839 114.02 -41.6854 -140.311 -3.75058 124.858 -132.499 311.813 PRESSAVG: 388240 11.2976 -19.4404 45.369 19.8256 6.9302 76.1202 59.6765 86.1705 -51.0821 GPRESSAVG: 388240 9.52628 -29.5751 49.727 14.6201 5.49704 58.7056 63.0995 93.9945 -45.7129 TIMING: 388240 CPU: 1235.71, 0.00314673/step Wall: 1235.71, 0.00314673/step, 0.0976885 hours remaining, 237.863281 MB of memory in use. ENERGY: 388240 3913.5504 20439.0631 14658.1897 243.7458 -203170.1930 2992.7838 113.1044 0.0000 51913.3620 -108896.3937 298.3468 -160809.7557 -108546.1016 297.4496 72.5927 101.0042 764977.0273 -10.9514 -10.2299 PRESSURE: 388280 78.8307 44.4103 141.779 102.947 328.44 -148.763 159.446 -215.281 26.0839 GPRESSURE: 388280 75.9881 -46.7166 90.6712 94.0058 397.436 -62.4366 227.919 -139.542 49.3939 PRESSAVG: 388280 -73.7484 -57.9258 71.7426 -0.432256 -58.2437 68.2983 68.9911 -3.19757 72.7015 GPRESSAVG: 388280 -71.7474 -50.9525 73.5673 2.38256 -52.2568 66.5681 67.5878 1.79842 63.9318 TIMING: 388280 CPU: 1235.84, 0.00316535/step Wall: 1235.84, 0.00316535/step, 0.0982314 hours remaining, 237.863281 MB of memory in use. ENERGY: 388280 3934.5055 20229.5202 14613.5871 259.2525 -203201.6561 3248.4025 115.3062 0.0000 51887.8976 -108913.1845 298.2005 -160801.0820 -108545.3663 297.6604 144.4516 174.2727 764768.4979 -19.7636 -20.0241 LDB: ============= START OF LOAD BALANCING ============== 1249.03 LDB: ============== END OF LOAD BALANCING =============== 1249.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1249.03 PRESSURE: 388320 -29.9928 -161.165 32.9328 -125.835 420.597 -46.4531 29.8095 -89.5619 43.3177 GPRESSURE: 388320 29.7875 -77.0335 100.462 -148.118 403.646 -15.5202 -24.2199 -108.106 108.806 PRESSAVG: 388320 -124.458 -38.7801 60.4337 9.04981 145.751 76.8069 74.4029 23.7689 47.577 GPRESSAVG: 388320 -124.38 -32.5643 62.5997 10.0387 143.679 80.283 64.0361 19.4403 50.8515 TIMING: 388320 CPU: 1235.96, 0.00321531/step Wall: 1235.96, 0.00321531/step, 0.099746 hours remaining, 239.406250 MB of memory in use. ENERGY: 388320 3981.3129 20470.0144 14604.8576 243.9524 -203033.4540 3021.2344 110.8254 0.0000 51724.0742 -108877.1828 297.2590 -160601.2570 -108522.1378 298.5348 144.6405 180.7466 763990.8049 22.9569 23.3834 PRESSURE: 388360 154.304 36.6208 129.811 50.5552 174.921 150.749 122.161 115.695 289.215 GPRESSURE: 388360 187.093 -46.6324 66.7364 92.0394 266.576 188.733 44.7109 90.2114 257.634 PRESSAVG: 388360 40.4148 -107.054 66.4268 -80.224 -94.2555 -12.2156 65.3229 -45.8435 11.8107 GPRESSAVG: 388360 33.8682 -114.102 65.0454 -82.5083 -87.689 -10.5334 81.6368 -58.058 13.2909 TIMING: 388360 CPU: 1236.09, 0.00316599/step Wall: 1236.09, 0.00316599/step, 0.0981807 hours remaining, 239.476562 MB of memory in use. ENERGY: 388360 4024.7445 20314.2368 14655.4106 252.6150 -202965.8340 2903.3447 107.9619 0.0000 51826.4487 -108881.0718 297.8473 -160707.5205 -108528.5436 297.9758 206.1467 237.1012 763330.6766 -14.0100 -13.5100 LDB: ============= START OF LOAD BALANCING ============== 1249.35 LDB: Largest compute 7021 load 0.031892 is 16.3% of average load 0.196090 LDB: Average compute 0.004396 is 2.2% of average load 0.196090 LDB: TIME 1249.35 LOAD: AVG 0.19609 MAX 0.21802 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.477 MB LDB: TIME 1249.35 LOAD: AVG 0.19609 MAX 0.21802 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.555 MB LDB: TIME 1249.35 LOAD: AVG 0.19609 MAX 0.21802 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.555 MB LDB: ============== END OF LOAD BALANCING =============== 1249.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1249.36 PRESSURE: 388400 193.841 29.9902 41.8124 12.1217 -75.6815 -192.849 -19.8111 -305.162 6.48353 GPRESSURE: 388400 285.47 21.8484 43.2174 -11.7393 -42.5431 -209.146 118.534 -166.16 -32.9205 PRESSAVG: 388400 -6.51799 -40.4591 18.097 -46.4098 28.7773 31.3665 -20.2443 -41.1676 -17.4244 GPRESSAVG: 388400 3.60815 -50.3377 18.1811 -43.6641 16.419 24.5557 -25.2536 -23.0266 -15.5313 TIMING: 388400 CPU: 1236.23, 0.00340403/step Wall: 1236.23, 0.00340402/step, 0.105525 hours remaining, 239.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 388400 3917.3782 20430.5210 14645.9277 255.8315 -203130.9977 2967.6546 113.0128 0.0000 51901.4533 -108899.2185 298.2784 -160800.6718 -108557.0893 298.6621 41.5476 70.0022 763567.0838 1.6116 1.4986 PRESSURE: 388440 -68.7591 34.1765 27.8404 10.9713 -11.8174 435.558 -43.9299 291.1 349.076 GPRESSURE: 388440 -8.95395 83.4771 -21.2301 86.5514 36.8986 361.869 -54.3757 264.177 313.844 PRESSAVG: 388440 -29.3221 26.7879 206.792 2.45066 -23.0141 92.9113 130.486 -38.8483 -4.65056 GPRESSAVG: 388440 -35.4347 36.6437 196.282 7.7979 -13.759 94.2775 143.475 -41.7842 -8.53024 TIMING: 388440 CPU: 1236.35, 0.0031327/step Wall: 1236.35, 0.00313271/step, 0.0970792 hours remaining, 239.550781 MB of memory in use. ENERGY: 388440 3950.2145 20279.2519 14655.2456 249.1237 -202946.7927 2874.0375 115.3226 0.0000 52001.3741 -108822.2228 298.8526 -160823.5970 -108453.1190 298.6429 89.4997 113.9297 765003.4505 -18.9956 -19.2413 PRESSURE: 388480 -5.01868 -194.233 154.071 -230.006 81.2102 -184.899 142.368 -278.471 260.158 GPRESSURE: 388480 43.7217 -198.833 162.421 -257.25 85.5487 -149.242 119.301 -248.571 281.262 PRESSAVG: 388480 -8.96078 -46.6521 67.898 -68.1288 -6.11012 111.435 28.442 -22.3329 33.7516 GPRESSAVG: 388480 -4.24927 -50.7989 72.5192 -61.6152 -13.8118 124.447 8.11537 -31.5157 36.2 TIMING: 388480 CPU: 1236.48, 0.00311794/step Wall: 1236.48, 0.00311794/step, 0.0965868 hours remaining, 239.550781 MB of memory in use. ENERGY: 388480 3994.6487 20299.8240 14620.6037 245.1591 -203247.4550 3086.9322 112.8450 0.0000 52153.7670 -108733.6753 299.7284 -160887.4422 -108379.4331 298.6435 112.1166 136.8442 764292.4352 6.2269 6.0463 PRESSURE: 388520 -43.1462 -74.1406 28.2345 -89.4052 23.3732 8.7269 -2.32055 -10.172 298.411 GPRESSURE: 388520 -21.8299 -1.42869 35.4924 -122.528 74.0591 100.861 -6.5892 0.229283 307.585 PRESSAVG: 388520 -69.2541 24.1496 59.869 -5.3801 125.088 103.99 30.0965 62.6159 -8.46734 GPRESSAVG: 388520 -76.2431 19.0513 62.3174 -9.30818 133.552 103.155 46.082 59.2338 -8.32807 TIMING: 388520 CPU: 1236.6, 0.00314228/step Wall: 1236.6, 0.00314228/step, 0.0973061 hours remaining, 239.550781 MB of memory in use. ENERGY: 388520 3925.6493 20358.3446 14610.2307 252.2542 -203321.7545 3268.7444 111.7756 0.0000 52062.0529 -108732.7028 299.2013 -160794.7557 -108368.9327 299.0898 92.8792 119.9382 764154.5595 15.7889 16.3269 PRESSURE: 388560 28.5374 -12.5449 293.257 13.2484 -155.837 -103.054 277.016 -149.818 41.368 GPRESSURE: 388560 79.7636 -71.7178 258.142 17.716 -187.716 -213.104 408.279 -181.725 99.8966 PRESSAVG: 388560 12.7278 -17.8811 -39.0263 -20.2296 17.3172 -28.7141 -56.9118 -60.1755 17.7324 GPRESSAVG: 388560 12.759 -7.80528 -36.266 -34.1023 15.6359 -32.5975 -57.737 -58.6842 20.0398 TIMING: 388560 CPU: 1236.73, 0.00312669/step Wall: 1236.73, 0.00312668/step, 0.0967881 hours remaining, 239.550781 MB of memory in use. ENERGY: 388560 3949.6888 20447.3621 14621.8395 248.8880 -203088.2048 2986.2858 109.7313 0.0000 51969.2720 -108755.1374 298.6681 -160724.4093 -108385.1268 298.9810 -28.6439 -2.6851 764051.4547 15.9258 16.1449 PRESSURE: 388600 -397.853 -74.3945 -349.845 -12.463 -230.517 -85.032 -286.681 -109.683 52.5015 GPRESSURE: 388600 -384.209 80.2217 -394.168 -69.6648 -142.034 -73.2486 -239.854 24.9982 29.5692 PRESSAVG: 388600 2.97203 -40.0599 63.5436 9.97305 41.4067 34.8636 86.135 3.1281 -84.4374 GPRESSAVG: 388600 4.44594 -36.142 67.2456 15.3568 40.4258 37.1122 85.6041 12.2934 -85.0412 TIMING: 388600 CPU: 1236.85, 0.00316833/step Wall: 1236.85, 0.00316834/step, 0.0980425 hours remaining, 239.550781 MB of memory in use. ENERGY: 388600 4008.4724 20416.5423 14624.6241 222.1560 -202807.0569 2744.3111 116.2620 0.0000 51992.0790 -108682.6100 298.7992 -160674.6889 -108325.1268 298.7649 -191.9564 -165.5577 765262.0201 -13.3529 -13.3898 PRESSURE: 388640 -323.184 -238.178 -9.20182 -151.707 -571.157 -51.3954 82.4825 -39.6806 -373.849 GPRESSURE: 388640 -264.723 -345.186 81.3829 -271.737 -536.603 -2.66274 -67.8172 -28.4349 -387.077 PRESSAVG: 388640 -4.96314 -75.6865 -120.983 -1.80514 12.8921 -7.32427 -34.8799 -15.0181 -51.4388 GPRESSAVG: 388640 -4.31613 -88.4338 -124.645 1.09571 10.1988 -5.12784 -37.9429 -19.9718 -49.7337 TIMING: 388640 CPU: 1236.98, 0.00311779/step Wall: 1236.98, 0.00311779/step, 0.0964435 hours remaining, 239.550781 MB of memory in use. ENERGY: 388640 3916.1378 20370.2093 14627.7524 247.3092 -202553.2498 2565.5147 105.3261 0.0000 51958.6277 -108762.3725 298.6069 -160721.0003 -108405.0699 298.3552 -422.7298 -396.1345 765485.9402 -14.5033 -14.6170 PRESSURE: 388680 -157.256 -360.882 -163.345 -298.466 -293.551 10.6242 -112.291 55.0316 -612.689 GPRESSURE: 388680 -213.329 -311.821 -285.188 -267.501 -244.381 -12.5624 -117.672 77.4599 -532.669 PRESSAVG: 388680 67.8427 -187.121 -71.7041 -109.34 34.9352 -26.4094 -2.344 8.90867 24.4599 GPRESSAVG: 388680 70.5511 -183.627 -70.9392 -116.592 37.5852 -29.7873 0.872125 11.3005 21.1141 TIMING: 388680 CPU: 1237.1, 0.00313632/step Wall: 1237.1, 0.00313632/step, 0.096982 hours remaining, 239.550781 MB of memory in use. ENERGY: 388680 4100.0116 20296.3700 14600.4822 244.8456 -202870.5425 2722.8490 105.2973 0.0000 52153.5250 -108647.1618 299.7270 -160800.6868 -108292.1667 299.0221 -354.4986 -330.1263 765437.5224 42.4126 43.0835 PRESSURE: 388720 -107.582 -365.779 6.73207 -319.583 -70.3447 16.734 9.44913 87.7903 -120.536 GPRESSURE: 388720 -56.9853 -393.556 -23.5687 -259.848 -63.4605 28.0292 98.3718 138.289 -98.4494 PRESSAVG: 388720 17.6567 -82.8593 -98.8567 -24.2053 -20.019 100.174 -62.4344 164.843 -61.6598 GPRESSAVG: 388720 26.6824 -83.6005 -97.4153 -16.9317 -24.5358 101.616 -61.1084 159.206 -66.4626 TIMING: 388720 CPU: 1237.23, 0.00313883/step Wall: 1237.23, 0.00313883/step, 0.0970248 hours remaining, 239.550781 MB of memory in use. ENERGY: 388720 3982.6777 20422.5890 14680.3914 250.9794 -202910.1847 2923.3152 110.2146 0.0000 51982.0754 -108557.9420 298.7417 -160540.0174 -108202.5818 299.0186 -99.4876 -72.9651 766323.3473 -21.3407 -21.4387 PRESSURE: 388760 253.537 -25.0609 -69.1388 -37.3608 153.344 -6.84219 -92.7633 39.0328 341.728 GPRESSURE: 388760 288.101 78.6487 -41.8648 -110.009 227.819 -22.0126 -19.5917 96.7942 305.808 PRESSAVG: 388760 111.119 -133.511 19.3301 -112.843 -59.5938 -65.3529 4.89618 -7.98582 -21.4284 GPRESSAVG: 388760 103.903 -126.366 16.8769 -119.815 -56.8617 -60.4159 3.27442 -7.93222 -17.1086 TIMING: 388760 CPU: 1237.36, 0.0031272/step Wall: 1237.36, 0.0031272/step, 0.0966304 hours remaining, 239.550781 MB of memory in use. ENERGY: 388760 3969.0261 20288.0164 14627.5328 254.9198 -202687.5314 2901.4621 111.6042 0.0000 52049.3371 -108485.6331 299.1283 -160534.9702 -108115.2599 299.0838 249.5363 273.9092 765488.6088 10.0322 9.9776 PRESSURE: 388800 -122.049 -133.936 184.823 -200.813 338.845 184.874 174.408 122.323 332.227 GPRESSURE: 388800 -64.2061 -115.727 90.3802 -189.096 359.143 184.271 216.357 50.0455 334.395 PRESSAVG: 388800 -134.454 -54.4923 83.3056 -103.215 64.2135 -12.4085 65.1033 -19.6809 -42.5632 GPRESSAVG: 388800 -135.318 -56.4554 76.5899 -92.4734 65.8329 -21.3306 65.4448 -15.0719 -45.6406 TIMING: 388800 CPU: 1237.48, 0.00313991/step Wall: 1237.48, 0.00313991/step, 0.0969884 hours remaining, 239.550781 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: 388800 4004.8003 20265.3691 14583.2030 249.7283 -202781.1319 2832.5701 116.6609 0.0000 52271.5280 -108457.2723 300.4052 -160728.8003 -108092.2715 298.8577 183.0077 209.7773 764364.2522 -37.6013 -38.3751 PRESSURE: 388840 -69.9367 156.243 -81.785 79.3103 187.562 18.4536 -57.7683 -65.0131 3.83827 GPRESSURE: 388840 -132.697 270.89 -33.4465 -42.6551 279.919 37.1645 104.019 -108.266 46.5578 PRESSAVG: 388840 -41.1555 -90.8044 106.678 -161.092 66.437 -2.23114 109.418 -75.7974 51.7642 GPRESSAVG: 388840 -41.7672 -94.6318 98.0531 -163.438 62.8877 2.84888 114.282 -77.3947 58.8091 TIMING: 388840 CPU: 1237.6, 0.00310232/step Wall: 1237.6, 0.00310232/step, 0.0957928 hours remaining, 239.550781 MB of memory in use. ENERGY: 388840 3939.7816 20533.7513 14568.4335 244.5131 -202840.1693 2969.4250 125.2611 0.0000 51980.0301 -108478.9736 298.7299 -160459.0037 -108115.4865 299.9194 40.4880 64.5935 764546.6239 25.6819 26.6432 PRESSURE: 388880 -236.091 180.319 35.3855 117.314 -95.5862 0.658619 109.486 -172.326 -386.809 GPRESSURE: 388880 -132.042 163.342 4.24639 -107.805 -155.677 -97.7516 46.2997 -171.189 -360.253 PRESSAVG: 388880 -94.0066 11.0036 63.1946 -64.0821 153.93 114.098 115.098 -21.4308 21.4783 GPRESSAVG: 388880 -89.1692 15.8414 70.2765 -67.2506 153.017 112.858 108.639 -27.7652 15.6858 TIMING: 388880 CPU: 1237.73, 0.00313321/step Wall: 1237.73, 0.00313321/step, 0.0967116 hours remaining, 239.550781 MB of memory in use. ENERGY: 388880 4032.9086 20401.0944 14672.5392 253.3986 -203031.5920 2989.9670 122.3711 0.0000 52119.4443 -108439.8687 299.5312 -160559.3129 -108078.8508 299.5488 -239.4956 -215.9906 766019.2984 27.1337 26.5113 PRESSURE: 388920 232.444 -88.8137 -73.4268 -84.343 -379.268 -118.331 -36.3253 -269.819 -188.649 GPRESSURE: 388920 276.641 75.3135 58.8954 -131.534 -342.676 -82.034 -85.6584 -209.113 -173.95 PRESSAVG: 388920 39.8296 64.3151 -38.445 26.1357 12.6896 144.886 28.8042 -22.1328 -87.8291 GPRESSAVG: 388920 37.8723 56.8622 -29.4134 26.0692 14.2938 142.378 15.4299 -9.82807 -86.0196 TIMING: 388920 CPU: 1237.86, 0.0031262/step Wall: 1237.86, 0.0031262/step, 0.0964606 hours remaining, 239.550781 MB of memory in use. ENERGY: 388920 3998.0847 20266.2733 14674.4834 255.3184 -202896.8712 3001.0291 119.8778 0.0000 52045.6771 -108536.1275 299.1072 -160581.8046 -108168.4956 299.3120 -111.8245 -79.9950 765120.3392 -11.7700 -11.2845 PRESSURE: 388960 -52.1988 -50.0157 -85.2638 55.7309 186.101 229.372 -60.5158 107.94 51.6469 GPRESSURE: 388960 -65.6076 33.9748 -133.731 128.982 282.583 254.631 4.89556 24.3875 37.0458 PRESSAVG: 388960 90.2874 -56.3325 13.0129 7.73505 41.0952 131.805 40.9967 -2.77612 -35.6519 GPRESSAVG: 388960 87.0486 -53.1261 11.5341 17.5362 42.3811 137.858 52.909 -14.4784 -33.567 TIMING: 388960 CPU: 1237.98, 0.00310409/step Wall: 1237.98, 0.00310409/step, 0.095744 hours remaining, 239.550781 MB of memory in use. ENERGY: 388960 4010.4255 20348.1021 14712.8479 255.8764 -203052.8434 3045.0162 128.0936 0.0000 52037.2868 -108515.1949 299.0590 -160552.4817 -108156.2479 300.1069 61.8496 84.6736 763467.9148 31.9102 31.9542 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: 389000 -83.2954 -110.725 8.62974 15.098 60.9327 -64.0886 -19.3753 -96.9771 -149.907 GPRESSURE: 389000 45.3784 -178.329 121.042 -21.6425 46.02 41.1216 -59.4415 -216.58 -160.341 PRESSAVG: 389000 27.6857 -126.515 -0.169812 -15.3052 9.91522 69.9757 2.02511 -9.83484 -37.7555 GPRESSAVG: 389000 23.5271 -127.19 -6.35051 -22.9132 16.7511 73.3886 4.61846 -8.47217 -41.025 TIMING: 389000 CPU: 1238.18, 0.00490986/step Wall: 1238.18, 0.00490986/step, 0.151387 hours remaining, 239.550781 MB of memory in use. ENERGY: 389000 3976.5251 20218.1107 14647.8501 237.8535 -203071.1575 3029.6557 110.6846 0.0000 52326.9524 -108523.5253 300.7237 -160850.4777 -108145.4641 299.4432 -57.4233 -22.9807 763327.2358 -0.0515 -0.2489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 389000 PRESSURE: 389040 29.0481 -85.6284 -141.276 23.0523 -28.2564 -137.34 -164.552 -110.747 -119.563 GPRESSURE: 389040 17.763 -16.1286 -186.422 59.1984 20.5254 -254.05 -157.145 -35.9713 -81.4578 PRESSAVG: 389040 -20.8887 -144.837 -114.991 -12.4097 -59.0736 -146.368 -139.709 -152.495 68.3669 GPRESSAVG: 389040 -17.8524 -136.29 -110.207 -10.3915 -65.8615 -156.352 -139.348 -146.988 71.7239 TIMING: 389040 CPU: 1238.32, 0.0035576/step Wall: 1238.32, 0.00355761/step, 0.109653 hours remaining, 239.550781 MB of memory in use. ENERGY: 389040 3980.8668 20298.5883 14677.6634 239.1834 -202922.9794 2907.6166 113.9016 0.0000 52221.6103 -108483.5491 300.1183 -160705.1593 -108116.7327 299.0485 -39.5905 -14.3898 763545.1059 -3.8651 -3.9967 PRESSURE: 389080 -91.3199 -88.4536 65.7683 -19.8595 155.842 -175.267 -35.3884 -32.149 -36.1357 GPRESSURE: 389080 -58.1553 -98.4009 44.1095 -24.7008 97.466 -156.858 23.4304 41.7493 75.6832 PRESSAVG: 389080 65.0523 -16.4566 86.0624 70.2146 -7.58723 -98.7483 24.524 -13.8172 -19.4996 GPRESSAVG: 389080 61.5794 -26.922 78.1786 70.955 -8.36244 -92.9129 24.5818 -15.349 -16.3335 TIMING: 389080 CPU: 1238.44, 0.00315305/step Wall: 1238.44, 0.00315304/step, 0.0971488 hours remaining, 239.550781 MB of memory in use. ENERGY: 389080 3966.1915 20414.0403 14722.9630 235.8588 -203058.0209 2803.0924 116.5652 0.0000 52245.6517 -108553.6580 300.2565 -160799.3097 -108189.1972 299.8871 9.4620 38.3313 763080.5912 12.6552 12.2945 PRESSURE: 389120 116.519 -60.4282 47.9699 -27.654 194.677 -169.652 -20.8337 -5.43469 -27.4421 GPRESSURE: 389120 94.4249 28.9236 65.1039 -3.79223 222.989 -89.498 74.7309 -37.5004 59.7578 PRESSAVG: 389120 -83.3602 -20.1078 71.2758 27.9505 17.9057 -205.747 -20.9425 -51.4108 -26.4496 GPRESSAVG: 389120 -79.4543 -12.0419 77.5925 21.1453 14.9307 -211.715 -22.6562 -51.9411 -26.2936 TIMING: 389120 CPU: 1238.57, 0.00313323/step Wall: 1238.57, 0.00313323/step, 0.0965035 hours remaining, 239.550781 MB of memory in use. ENERGY: 389120 3998.9777 20325.4880 14667.9754 232.5405 -203247.7816 3110.0417 114.4091 0.0000 52153.5586 -108644.7906 299.7272 -160798.3492 -108291.0978 299.4488 94.5848 125.7241 763424.9699 -30.6347 -30.2724 PRESSURE: 389160 -103.5 79.7258 84.1453 91.5988 523.839 180.195 60.6293 234.226 207.121 GPRESSURE: 389160 75.1587 28.4773 180.068 -18.4765 460.881 220.493 83.3235 120.899 163.036 PRESSAVG: 389160 12.9491 1.15208 112.669 27.6677 65.0925 -34.8179 66.1843 77.7243 71.4544 GPRESSAVG: 389160 14.6524 -2.37716 112.854 27.2484 71.2879 -30.5849 70.6319 69.4511 62.2378 TIMING: 389160 CPU: 1238.7, 0.00313901/step Wall: 1238.7, 0.00313901/step, 0.0966465 hours remaining, 239.550781 MB of memory in use. ENERGY: 389160 3944.4762 20348.1269 14658.3504 231.4539 -203048.8700 2967.3563 119.2305 0.0000 52068.5402 -108711.3354 299.2386 -160779.8757 -108356.4515 299.2275 209.1533 233.0251 763121.0189 49.8320 49.3927 PRESSURE: 389200 259.681 -1.56822 -33.6095 -33.2188 -27.4585 243.86 -33.4052 217.623 245.537 GPRESSURE: 389200 241.321 66.3501 -77.2833 -28.8663 103.827 185.948 -116.62 344.543 223.125 PRESSAVG: 389200 -18.8494 25.757 9.65179 12.9773 168.384 139.525 -5.2844 133.721 86.383 GPRESSAVG: 389200 -24.127 13.8595 14.193 22.4475 171.256 139.641 -6.23004 142.565 89.0301 TIMING: 389200 CPU: 1238.82, 0.00316208/step Wall: 1238.82, 0.00316208/step, 0.0973217 hours remaining, 239.550781 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: 389200 3905.0074 20448.6412 14670.4384 230.6103 -203042.2996 2870.5341 106.5913 0.0000 52080.9240 -108729.5530 299.3098 -160810.4770 -108374.2397 299.3512 159.2532 189.4242 762892.0680 78.6394 78.7197 PRESSURE: 389240 -378.878 115.919 4.14254 81.9523 -17.5688 -62.7381 59.1388 -103.38 -654.94 GPRESSURE: 389240 -267.299 34.1261 115.307 44.1031 -47.6684 -55.0685 184.347 -107.048 -654.011 PRESSAVG: 389240 -91.8353 -34.2232 -20.5289 -68.0329 -8.18023 124.67 4.76707 79.4598 -54.095 GPRESSAVG: 389240 -84.5643 -23.5525 -24.3308 -76.3944 -19.9655 123.925 7.52187 88.098 -50.0228 TIMING: 389240 CPU: 1238.95, 0.00318797/step Wall: 1238.95, 0.00318797/step, 0.0980832 hours remaining, 239.550781 MB of memory in use. ENERGY: 389240 4055.9048 20502.3244 14697.3022 243.7463 -202965.2436 2705.2916 106.5966 0.0000 51946.7558 -108707.3220 298.5387 -160654.0777 -108346.3412 298.6483 -350.4626 -322.9927 764439.3891 -51.3701 -51.5175 PRESSURE: 389280 -229.685 163.649 -4.07908 164.383 -66.5507 -19.6937 70.3096 -28.1218 -302.127 GPRESSURE: 389280 -199.296 143.485 -89.6914 187.498 -31.6163 6.46062 63.8553 -72.4279 -274.912 PRESSAVG: 389280 13.7366 21.7315 13.9663 3.55742 51.0113 21.2492 82.9525 -0.435182 35.4705 GPRESSAVG: 389280 10.6815 19.3582 17.1047 10.2513 57.0576 24.8813 84.7243 -14.5085 34.4844 TIMING: 389280 CPU: 1239.07, 0.00311526/step Wall: 1239.07, 0.00311526/step, 0.0958114 hours remaining, 239.550781 MB of memory in use. ENERGY: 389280 3942.2288 20438.0242 14725.8289 244.3734 -202879.2668 2609.3246 115.2998 0.0000 51982.5372 -108821.6500 298.7444 -160804.1872 -108471.1584 299.1194 -199.4544 -168.6081 764049.2423 33.4061 34.0745 PRESSURE: 389320 -90.8638 -23.1416 -194.451 -0.0143869 -180.356 91.4196 -84.7123 98.9312 -208.691 GPRESSURE: 389320 -90.1552 -91.7505 -167.144 -11.8959 -133.133 60.6715 -72.3633 14.7634 -173.124 PRESSAVG: 389320 75.6138 23.0434 -112.475 38.5107 -112.371 -25.9554 -23.2752 -30.5636 59.7598 GPRESSAVG: 389320 68.5483 29.4531 -111.175 32.5177 -106.393 -25.0871 -39.1466 -34.2813 59.6307 TIMING: 389320 CPU: 1239.2, 0.00312514/step Wall: 1239.2, 0.00312514/step, 0.0960807 hours remaining, 239.550781 MB of memory in use. ENERGY: 389320 3922.0589 20606.7046 14610.0801 249.0948 -203058.0951 2828.3416 122.5145 0.0000 51998.6922 -108720.6082 298.8372 -160719.3004 -108366.9210 299.1341 -159.9701 -132.1373 765296.0536 7.6676 7.2619 PRESSURE: 389360 418.38 -5.37775 -7.24849 30.4981 237.82 -92.4079 81.7701 -7.8653 74.7395 GPRESSURE: 389360 428.283 -10.1968 -11.5191 122.224 283.313 -69.5898 26.2599 108.082 106.517 PRESSAVG: 389360 -36.7694 -15.4009 -149.195 15.7193 31.5001 27.8482 -48.5598 72.7179 -33.9259 GPRESSAVG: 389360 -36.157 -23.4872 -145.84 23.1581 27.6345 25.0882 -37.0014 84.4533 -29.0819 TIMING: 389360 CPU: 1239.32, 0.00311647/step Wall: 1239.32, 0.00311647/step, 0.0957794 hours remaining, 239.550781 MB of memory in use. ENERGY: 389360 3949.6390 20403.4182 14672.7689 266.0663 -203147.2328 2964.6652 109.6033 0.0000 52043.9350 -108737.1368 299.0972 -160781.0718 -108375.3176 299.1747 243.6468 272.7044 763795.9503 -13.0650 -12.5348 PRESSURE: 389400 84.1744 177.316 119.825 176.365 -40.8226 42.5158 189.727 119.354 109.427 GPRESSURE: 389400 15.4683 84.9654 104.853 320.807 50.3237 31.5818 216.592 233.681 170.495 PRESSAVG: 389400 84.4461 82.172 -46.808 106.59 -85.9705 -74.2471 32.4647 10.766 83.6727 GPRESSAVG: 389400 92.4491 87.5764 -54.2515 95.2221 -89.1723 -76.6502 36.6174 6.56306 77.012 TIMING: 389400 CPU: 1239.45, 0.0031515/step Wall: 1239.45, 0.0031515/step, 0.0968212 hours remaining, 239.550781 MB of memory in use. ENERGY: 389400 4028.0519 20333.8709 14623.5204 261.7416 -203021.8213 2954.7346 105.0646 0.0000 51951.4512 -108763.3861 298.5657 -160714.8373 -108399.1723 298.6036 50.9264 78.7622 764050.3544 27.3828 26.7629 PRESSURE: 389440 -87.1693 180.352 -99.6095 136.236 91.5923 384.266 -54.0013 405.116 -272.114 GPRESSURE: 389440 -37.0271 149.757 -96.3383 99.9177 95.5017 330.096 -120.099 221.365 -229.307 PRESSAVG: 389440 77.7439 61.6987 -47.8895 35.9457 -61.5593 -5.8405 15.9756 34.8673 -28.6542 GPRESSAVG: 389440 72.0902 59.0927 -45.219 45.9936 -54.8915 -6.13053 13.1179 37.5836 -27.4361 TIMING: 389440 CPU: 1239.57, 0.00311996/step Wall: 1239.57, 0.00311995/step, 0.0958173 hours remaining, 239.550781 MB of memory in use. ENERGY: 389440 3988.9833 20402.3797 14613.4928 249.3350 -202908.8897 2730.0300 109.5766 0.0000 51957.7260 -108857.3663 298.6018 -160815.0923 -108503.7857 299.2271 -89.2305 -56.9440 764711.4277 -4.1565 -3.4125 PRESSURE: 389480 -151.127 -44.033 -59.9313 -77.0961 -333.98 -143.024 -50.3429 -87.533 44.504 GPRESSURE: 389480 -177.844 2.89217 -105.003 -57.961 -320.441 -151.348 -23.9364 -199.011 135.38 PRESSAVG: 389480 -41.2726 81.4195 -26.1939 37.7948 85.0927 -6.5303 -8.33153 37.6891 80.1766 GPRESSAVG: 389480 -38.4286 84.9195 -33.201 27.5478 76.6358 -7.26576 -4.88033 39.3713 84.4737 TIMING: 389480 CPU: 1239.7, 0.00309272/step Wall: 1239.7, 0.00309271/step, 0.0949463 hours remaining, 239.550781 MB of memory in use. ENERGY: 389480 3952.8300 20223.1613 14631.9520 237.7559 -203140.3401 2885.5124 116.7553 0.0000 52181.8738 -108910.4994 299.8899 -161092.3732 -108534.9176 298.7805 -146.8676 -120.9683 765560.3613 41.3322 40.8936 PRESSURE: 389520 -137.819 38.8064 8.91939 -22.0371 -154.393 70.4477 46.8049 102.56 -105.529 GPRESSURE: 389520 -60.8979 24.3901 50.7177 -53.8833 -91.313 69.0368 54.5212 151.96 -132.207 PRESSAVG: 389520 -76.5869 62.0759 101.8 16.6969 -72.2715 -86.7359 121.012 -34.3504 27.1879 GPRESSAVG: 389520 -76.1339 65.0969 102.504 14.6086 -68.8799 -81.0699 118.979 -32.909 24.7322 TIMING: 389520 CPU: 1239.82, 0.00311066/step Wall: 1239.82, 0.00311067/step, 0.0954629 hours remaining, 239.550781 MB of memory in use. ENERGY: 389520 3975.7063 20179.7452 14614.4191 250.7294 -203168.6108 2935.5256 117.6996 0.0000 52224.8044 -108869.9811 300.1367 -161094.7856 -108505.6306 299.1051 -132.5807 -94.8061 765565.2777 -40.5568 -40.0939 PRESSURE: 389560 -212.45 124.928 -139.206 65.4652 -63.6084 -197.664 -95.3388 -213.099 -528.923 GPRESSURE: 389560 -174.611 64.8004 -112.89 -41.976 -58.8924 -167.47 -177.41 -97.8587 -533.871 PRESSAVG: 389560 -108.229 29.5829 -122.245 -28.8262 48.1311 -89.1746 -80.5382 -98.7199 -84.7078 GPRESSAVG: 389560 -104.891 19.0429 -118.58 -21.159 45.1038 -94.1909 -89.0226 -97.3103 -85.4152 TIMING: 389560 CPU: 1239.95, 0.00315264/step Wall: 1239.95, 0.00315264/step, 0.0967161 hours remaining, 239.550781 MB of memory in use. ENERGY: 389560 3927.6428 20497.2931 14698.0524 234.9242 -202800.4715 2679.9619 119.4370 0.0000 51829.3654 -108813.7947 297.8641 -160643.1602 -108453.8803 298.7030 -268.3273 -255.7915 765703.6757 -48.2686 -48.4008 PRESSURE: 389600 4.18236 128.31 31.7207 125.619 -2.46544 149.939 66.6127 157.65 -338.27 GPRESSURE: 389600 91.3517 171.013 52.3877 146.013 58.6981 181.347 -19.1563 180.474 -371.652 PRESSAVG: 389600 -85.487 86.706 -49.9851 54.82 29.2266 -26.6792 -7.00135 -29.1843 19.4576 GPRESSAVG: 389600 -84.462 87.5175 -46.6764 50.8471 31.0592 -22.4456 3.72342 -23.9395 16.7142 TIMING: 389600 CPU: 1240.07, 0.00312498/step Wall: 1240.07, 0.00312497/step, 0.0958326 hours remaining, 239.550781 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: 389600 4027.5890 20310.9590 14665.8052 265.7691 -203030.7349 3065.3679 110.2782 0.0000 51754.0144 -108830.9522 297.4310 -160584.9666 -108476.5754 298.2020 -112.1842 -73.8674 764201.4273 -12.2676 -12.2296 PRESSURE: 389640 -156.693 59.9004 212.692 70.9203 -121.979 -58.8547 215.533 -108.478 346.279 GPRESSURE: 389640 50.7932 65.5578 344.367 147.472 -244.093 -3.45396 301.394 -196.077 315.396 PRESSAVG: 389640 -24.9743 54.6779 -58.8413 65.068 -42.1882 7.11709 -39.9398 -15.5616 -6.74607 GPRESSAVG: 389640 -24.2964 65.5187 -53.0234 65.9407 -39.2096 0.730248 -54.8582 -31.3191 -9.00282 TIMING: 389640 CPU: 1240.2, 0.00317313/step Wall: 1240.2, 0.00317313/step, 0.0972741 hours remaining, 239.550781 MB of memory in use. ENERGY: 389640 3939.6212 20403.5744 14580.0156 239.8784 -203133.0691 2945.0386 107.1337 0.0000 51978.4270 -108939.3803 298.7207 -160917.8073 -108579.5518 298.4602 22.5354 40.6989 764975.1869 -24.6362 -24.1696 PRESSURE: 389680 147.963 -242.378 -189.675 -230.055 -304.572 248.773 -203.182 161.67 36.2344 GPRESSURE: 389680 104.438 -223.65 -227.082 -232.541 -142.605 273.694 -162.597 214.572 23.2586 PRESSAVG: 389680 115.01 28.3605 9.00761 39.1454 1.19008 -31.6438 -3.02607 -87.1271 36.6612 GPRESSAVG: 389680 111.765 25.5578 2.44842 37.7016 -1.38181 -23.7676 11.0238 -82.7273 41.3622 TIMING: 389680 CPU: 1240.32, 0.0031105/step Wall: 1240.32, 0.0031105/step, 0.0953196 hours remaining, 239.550781 MB of memory in use. ENERGY: 389680 4012.7569 20266.8870 14658.2878 243.8276 -203071.6592 2919.1236 117.1003 0.0000 51950.4387 -108903.2372 298.5599 -160853.6760 -108537.9313 298.3365 -40.1250 -4.9694 764894.4990 50.9536 50.5818 PRESSURE: 389720 -82.2471 -72.112 -308.841 -44.3559 -287.997 36.3863 -309.601 -56.6982 -167.751 GPRESSURE: 389720 -25.1736 -13.9488 -271.661 52.0861 -272.462 4.92827 -304.866 -2.48031 -171.548 PRESSAVG: 389720 37.8376 -20.3875 -52.475 -7.0768 -97.2432 91.516 -58.7557 -12.4182 -18.7706 GPRESSAVG: 389720 38.6144 -25.3488 -56.7145 -3.06666 -97.8996 76.7452 -65.3742 -1.79226 -18.7802 TIMING: 389720 CPU: 1240.45, 0.00310559/step Wall: 1240.45, 0.00310559/step, 0.0951346 hours remaining, 239.550781 MB of memory in use. ENERGY: 389720 3990.1955 20434.7484 14633.0219 282.9191 -202933.8144 2872.9963 111.7353 0.0000 51696.0027 -108912.1952 297.0976 -160608.1979 -108560.5798 297.9279 -179.3316 -156.3945 765563.7718 -26.0587 -26.0218 PRESSURE: 389760 -406.078 -138.28 -48.2191 -125.076 -3.63357 27.4433 -13.6686 -56.8153 86.4238 GPRESSURE: 389760 -371.279 -93.1242 -83.1422 -108.823 57.4017 -3.36201 59.7915 -171.41 77.8771 PRESSAVG: 389760 -3.27404 -79.3587 -108.647 -53.6336 81.4426 53.8954 -81.6469 -23.5844 8.86634 GPRESSAVG: 389760 -3.17371 -80.5069 -102.833 -52.6555 79.0645 64.2993 -81.7161 -27.9256 8.9574 TIMING: 389760 CPU: 1240.57, 0.00312201/step Wall: 1240.57, 0.00312201/step, 0.0956028 hours remaining, 239.550781 MB of memory in use. ENERGY: 389760 3868.8707 20458.6216 14702.2191 264.2257 -203250.7897 2972.0669 112.8917 0.0000 51987.0762 -108884.8178 298.7704 -160871.8940 -108530.7728 298.6062 -107.7625 -78.6669 765641.7007 29.0116 28.2827 PRESSURE: 389800 -10.088 -30.2192 -37.6178 -46.633 -62.2003 19.0985 -16.1649 14.6715 -319.846 GPRESSURE: 389800 -19.4303 118.922 13.6286 -105.274 -23.1923 107.437 66.1562 -96.9168 -260.321 PRESSAVG: 389800 -34.5412 -36.4223 1.60017 -36.6202 -63.1848 -43.5411 24.2858 -88.2619 23.3906 GPRESSAVG: 389800 -41.9611 -28.5634 8.54788 -40.4772 -57.1701 -43.8388 17.1233 -92.7019 26.1886 TIMING: 389800 CPU: 1240.7, 0.00312956/step Wall: 1240.7, 0.00312956/step, 0.0957994 hours remaining, 239.550781 MB of memory in use. ENERGY: 389800 4072.0635 20339.7993 14732.4556 258.5385 -203705.9928 3116.4873 111.0857 0.0000 52117.4983 -108958.0646 299.5200 -161075.5629 -108610.4241 299.3294 -130.7116 -100.9812 764957.1603 -24.7785 -24.3142 PRESSURE: 389840 -142.786 71.5263 -183.341 39.8996 -157.178 31.9947 -117.264 29.8939 -387.869 GPRESSURE: 389840 -116.2 10.9711 -218.68 -193.589 -205.61 67.6418 -76.082 78.4556 -292.692 PRESSAVG: 389840 -47.2631 -12.7111 -102.586 -40.7319 -3.38761 -37.6123 -56.151 -51.151 -71.9187 GPRESSAVG: 389840 -39.347 -17.0648 -109.146 -46.8739 -11.127 -38.0905 -41.5299 -53.6811 -73.0981 TIMING: 389840 CPU: 1240.82, 0.00310041/step Wall: 1240.82, 0.00310041/step, 0.0948725 hours remaining, 239.550781 MB of memory in use. ENERGY: 389840 3980.4140 20393.3543 14595.9469 241.8171 -203207.1614 2821.3289 111.6023 0.0000 52162.2214 -108900.4766 299.7770 -161062.6980 -108537.6882 298.4365 -229.2776 -204.8338 765211.6909 -40.8565 -41.1907 PRESSURE: 389880 -106.374 11.9955 -56.927 -48.9475 -137.652 27.1796 -30.1465 54.1724 -230.134 GPRESSURE: 389880 -97.3144 29.8622 -115.089 -11.0958 -33.426 -30.8835 -72.6523 84.0979 -255.651 PRESSAVG: 389880 37.9914 39.2686 -142.185 -8.93037 -72.826 40.2373 -101.483 51.5889 48.5086 GPRESSAVG: 389880 36.7567 37.9598 -141.314 -0.468001 -73.6467 33.8333 -109.16 55.0144 51.4263 TIMING: 389880 CPU: 1240.95, 0.00311346/step Wall: 1240.95, 0.00311346/step, 0.0952372 hours remaining, 239.550781 MB of memory in use. ENERGY: 389880 4021.7384 20220.6451 14601.0400 239.1750 -203137.8633 3036.3553 113.6139 0.0000 51952.3005 -108952.9950 298.5706 -160905.2955 -108583.1754 298.7864 -158.0532 -128.7971 764097.4809 4.5580 4.8454 PRESSURE: 389920 21.2702 -6.25375 43.6625 -37.2653 -173.673 26.8593 10.8934 83.0571 -143.831 GPRESSURE: 389920 136.592 -50.7791 45.6357 -100.047 -208.806 164.98 0.968285 -26.3862 -151.042 PRESSAVG: 389920 -29.2199 -14.6077 -129.893 -64.7812 -46.8725 73.2375 -127.539 118.96 3.51711 GPRESSAVG: 389920 -28.1494 -16.1605 -129.998 -61.0463 -45.0385 78.8351 -120.594 113.371 0.667878 TIMING: 389920 CPU: 1241.07, 0.003093/step Wall: 1241.07, 0.003093/step, 0.094577 hours remaining, 239.550781 MB of memory in use. ENERGY: 389920 4034.1408 20298.7424 14599.9926 232.2045 -202849.0808 2813.1959 114.7897 0.0000 51982.6862 -108773.3287 298.7452 -160756.0149 -108401.5639 298.8277 -98.7444 -74.4185 764779.6828 -24.1918 -24.1734 PRESSURE: 389960 108.619 75.3633 52.1338 73.387 23.8868 -28.8586 6.73767 32.8813 566.883 GPRESSURE: 389960 152.122 78.3093 -51.8652 28.4603 191.46 14.4902 165.371 135.196 437.518 PRESSAVG: 389960 16.7772 3.94272 111.549 -7.3223 81.5254 -6.28076 61.0359 54.609 -25.9942 GPRESSAVG: 389960 18.1692 11.9326 115.228 -10.5776 80.4561 -8.21056 51.1215 69.1112 -25.6416 TIMING: 389960 CPU: 1241.2, 0.00310037/step Wall: 1241.2, 0.00310037/step, 0.0947679 hours remaining, 239.550781 MB of memory in use. ENERGY: 389960 3997.1718 20387.1383 14631.5104 247.0311 -203240.4125 3088.2105 106.5887 0.0000 51934.1541 -108848.6076 298.4663 -160782.7617 -108499.1056 298.7187 233.1297 260.3668 763271.1267 24.1028 24.3279 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: 390000 329.565 -39.8065 6.66751 -20.2364 267.464 89.1178 -32.2613 171.213 -337.432 GPRESSURE: 390000 391.165 -68.7634 -19.733 -46.1241 220.031 31.7336 -22.6954 226.828 -274.921 PRESSAVG: 390000 120.248 -91.4638 48.4109 -83.1367 -57.7546 140.268 14.6282 207.131 -86.8714 GPRESSAVG: 390000 117.913 -96.6783 37.6094 -86.89 -59.2009 135.457 18.2256 199.685 -82.89 TIMING: 390000 CPU: 1241.42, 0.00563251/step Wall: 1241.42, 0.00563251/step, 0.172104 hours remaining, 239.675781 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: 390000 3955.6717 20458.3318 14611.2177 249.5994 -203109.8876 3036.8419 103.5917 0.0000 51884.9901 -108809.6434 298.1838 -160694.6335 -108445.4107 299.0143 86.5325 112.0919 764105.0921 -8.1261 -8.0592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 PRESSURE: 390040 -125.429 -120.466 281.389 -80.5176 169.839 -42.5159 239.854 -42.9888 329.217 GPRESSURE: 390040 -96.7952 -75.8193 374.068 12.1026 246.798 -29.7777 108.824 -58.2199 307.732 PRESSAVG: 390040 14.5987 -6.02439 146.443 27.5887 -34.361 -2.59489 114.634 25.1477 76.9252 GPRESSAVG: 390040 12.3229 -8.57641 153.71 37.2623 -30.0514 8.41345 110.45 19.6137 75.3904 TIMING: 390040 CPU: 1241.57, 0.00380419/step Wall: 1241.57, 0.00380419/step, 0.116197 hours remaining, 239.675781 MB of memory in use. ENERGY: 390040 3969.6533 20299.4007 14610.9702 273.5762 -203134.2947 3191.2664 109.7613 0.0000 52019.8049 -108659.8617 298.9585 -160679.6667 -108303.1928 298.5921 124.5427 152.5780 764331.3779 19.0543 19.2206 PRESSURE: 390080 -131.017 143.718 138.599 170.311 16.2313 69.6664 45.5717 76.279 -18.2509 GPRESSURE: 390080 -16.3902 -54.457 34.0483 220.489 -14.0698 72.2583 85.3416 79.3234 -30.2479 PRESSAVG: 390080 -34.5183 -99.4292 125.592 -66.1899 32.1198 39.5337 53.3557 33.4941 84.1431 GPRESSAVG: 390080 -37.362 -94.8442 119.584 -72.7676 29.7257 33.5149 68.7242 37.6519 89.9558 TIMING: 390080 CPU: 1241.7, 0.00311318/step Wall: 1241.7, 0.00311318/step, 0.0950558 hours remaining, 239.675781 MB of memory in use. ENERGY: 390080 4000.2886 20422.3782 14585.3372 231.1226 -203144.8963 3123.6691 113.6478 0.0000 52047.2111 -108621.2417 299.1160 -160668.4528 -108257.1744 299.1063 -44.3455 -20.2360 765928.1363 27.2482 27.4398 PRESSURE: 390120 -332.898 67.3728 360.165 37.0988 -36.1375 18.6653 249.365 35.7738 -2.87141 GPRESSURE: 390120 -285.171 26.7368 429.192 166.629 88.6064 -40.4561 172.979 67.7327 -80.8458 PRESSAVG: 390120 -31.6049 -41.3403 293.181 -34.9287 102.118 14.331 181.381 32.3889 -63.9357 GPRESSAVG: 390120 -29.2764 -42.0046 296.035 -31.9979 102.695 7.25901 172.75 37.2364 -67.4359 TIMING: 390120 CPU: 1241.82, 0.00308559/step Wall: 1241.82, 0.00308559/step, 0.0941789 hours remaining, 239.675781 MB of memory in use. ENERGY: 390120 4026.3832 20433.2738 14580.6855 227.2751 -202950.2831 2982.3083 119.5111 0.0000 51959.0310 -108621.8150 298.6093 -160580.8460 -108265.7261 299.3325 -123.9689 -92.4702 766607.1213 2.1924 1.9941 PRESSURE: 390160 117.479 215.957 -105.576 136.116 33.2503 88.8454 -149.51 101.915 -253.794 GPRESSURE: 390160 147.63 219.492 -115.196 128.206 77.7099 49.6613 -126.949 52.9788 -257.205 PRESSAVG: 390160 -47.7096 20.1453 103.828 -49.1731 -49.4813 3.05348 34.4973 8.378 -36.3491 GPRESSAVG: 390160 -44.8339 15.2304 96.4767 -48.5843 -49.2857 12.447 35.3111 3.47252 -38.6816 TIMING: 390160 CPU: 1241.94, 0.00307843/step Wall: 1241.94, 0.00307843/step, 0.0939262 hours remaining, 239.675781 MB of memory in use. ENERGY: 390160 3942.5545 20306.0567 14593.4407 245.0785 -202753.7422 2872.5091 110.2171 0.0000 52032.4109 -108651.4747 299.0310 -160683.8857 -108284.0693 298.3048 -34.3551 -10.6217 767147.7751 -44.5133 -44.2671 PRESSURE: 390200 -94.0017 -81.7847 212.426 -126.762 -98.1704 -64.5723 187.92 -46.7985 -209.92 GPRESSURE: 390200 -131.803 50.67 135.96 -104.446 -44.1746 2.3889 89.8981 9.55141 -154.428 PRESSAVG: 390200 -7.87484 54.5469 103.645 -7.8654 -56.6874 -8.43372 69.4509 27.08 47.7609 GPRESSAVG: 390200 -10.3129 62.4804 113.613 -16.86 -57.69 -7.16578 67.4992 25.1343 52.0444 TIMING: 390200 CPU: 1242.07, 0.00308349/step Wall: 1242.07, 0.00308349/step, 0.0940465 hours remaining, 239.675781 MB of memory in use. ENERGY: 390200 3982.5554 20422.9168 14569.9049 246.1872 -202836.4259 2888.1230 116.1309 0.0000 52020.8398 -108589.7678 298.9645 -160610.6077 -108221.8458 298.7152 -134.0307 -110.1353 766964.9313 -5.6005 -5.3195 PRESSURE: 390240 326.424 -26.7985 131.563 -27.9113 222.042 -241.89 154.408 -199.502 342.962 GPRESSURE: 390240 393.003 -64.8836 230.814 -55.5374 240.323 -178.714 152.064 -100.806 335.212 PRESSAVG: 390240 62.6741 -77.0515 10.6944 -99.2444 58.7522 -14.2372 2.97983 -0.14634 17.6797 GPRESSAVG: 390240 64.9757 -73.8011 7.4708 -90.4421 58.9091 -18.6457 1.95399 -1.47923 14.6164 TIMING: 390240 CPU: 1242.19, 0.00311873/step Wall: 1242.19, 0.00311873/step, 0.0950865 hours remaining, 239.675781 MB of memory in use. ENERGY: 390240 3986.7422 20503.2229 14598.0246 269.9785 -203434.1879 3331.3023 113.2956 0.0000 52065.0290 -108566.5928 299.2184 -160631.6218 -108210.8840 299.6213 297.1424 322.8460 763923.2740 46.3687 46.1670 PRESSURE: 390280 143.239 -60.7052 64.4053 -35.8649 -19.011 -229.687 155.179 -133.777 -465.656 GPRESSURE: 390280 128.105 -9.75872 72.0146 93.6833 -9.35093 -66.5913 86.5038 -147.806 -391.905 PRESSAVG: 390280 156.846 -33.347 -31.9973 -13.0015 -61.2172 -206.72 27.3809 -134.592 -2.83989 GPRESSAVG: 390280 157.947 -39.6475 -27.2062 -10.2976 -58.3557 -208.327 25.7951 -121.533 -8.24833 TIMING: 390280 CPU: 1242.32, 0.0031051/step Wall: 1242.32, 0.0031051/step, 0.0946366 hours remaining, 239.675781 MB of memory in use. ENERGY: 390280 3988.6238 20389.8565 14557.3116 242.5284 -203413.4743 3148.1182 110.0245 0.0000 52373.7075 -108603.3037 300.9924 -160977.0112 -108241.1408 300.2005 -113.8094 -91.0506 765619.8072 30.9295 30.4477 PRESSURE: 390320 -346.82 248.537 -59.3082 281.677 -143.255 -80.7015 0.348064 -16.9329 176.107 GPRESSURE: 390320 -251.728 9.94268 4.94072 240.383 -105.731 -141.238 25.3876 -18.4991 116.505 PRESSAVG: 390320 14.752 -16.9024 -138.348 11.461 -88.1223 -108.811 -52.0553 -30.6564 30.134 GPRESSAVG: 390320 14.7752 -20.5885 -140.592 2.45239 -88.0468 -108.755 -48.9674 -41.1448 29.8612 TIMING: 390320 CPU: 1242.44, 0.00311579/step Wall: 1242.44, 0.00311579/step, 0.0949278 hours remaining, 239.675781 MB of memory in use. ENERGY: 390320 4017.2820 20417.6179 14556.6342 245.8265 -203239.1521 3110.5895 108.5219 0.0000 52175.6973 -108606.9828 299.8544 -160782.6801 -108236.8587 299.5510 -104.6561 -80.3181 764838.7282 -14.4121 -14.4701 PRESSURE: 390360 175.61 -355.965 -48.5614 -334.653 -233.613 30.0489 -59.8379 29.5013 -68.3225 GPRESSURE: 390360 157.731 -276.937 -91.2325 -367.819 -183.769 38.8205 -95.6932 57.4941 -46.7192 PRESSAVG: 390360 56.0883 -83.1398 16.0533 -49.8264 -22.572 -97.1223 30.3368 -61.79 -8.84557 GPRESSAVG: 390360 52.0277 -84.6697 16.1902 -46.5557 -24.3078 -96.7041 40.1871 -66.3913 -3.3922 TIMING: 390360 CPU: 1242.57, 0.00310587/step Wall: 1242.57, 0.00310587/step, 0.0945911 hours remaining, 239.675781 MB of memory in use. ENERGY: 390360 3944.0234 20461.9490 14608.4175 246.1991 -203069.8358 2923.9114 111.3683 0.0000 52259.2224 -108514.7447 300.3345 -160773.9672 -108149.2978 299.7080 -42.1084 -24.2521 763780.1905 8.2236 8.1092 PRESSURE: 390400 -109.648 65.0842 -19.6852 128.915 9.15893 156.327 -70.761 35.9013 -196.162 GPRESSURE: 390400 -81.7011 158.091 -3.95072 78.401 70.2613 112.833 -61.8313 123.099 -210.846 PRESSAVG: 390400 98.3645 -46.4747 16.3797 -6.64106 -2.05525 44.9447 -23.3652 -4.32912 34.2602 GPRESSAVG: 390400 99.3811 -39.8983 24.4188 -4.82179 1.62361 46.7237 -32.2989 2.18993 29.7271 TIMING: 390400 CPU: 1242.69, 0.00312886/step Wall: 1242.69, 0.00312886/step, 0.0952564 hours remaining, 239.878906 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: 390400 3969.5112 20454.4288 14573.9631 257.0137 -203080.3506 3027.4154 114.7881 0.0000 52150.5988 -108532.6314 299.7102 -160683.2302 -108174.8692 300.2198 -98.8838 -74.0951 764926.2485 43.5231 43.5772 PRESSURE: 390440 21.4153 28.2694 -26.2457 102.193 15.4066 482.141 -59.8967 312.617 -493.489 GPRESSURE: 390440 84.7087 -10.5226 -95.986 32.7071 3.85915 418.007 -23.1887 218.904 -478.507 PRESSAVG: 390440 -54.9191 -2.05027 -37.416 64.7381 -169.537 209.684 -70.8209 29.4796 -70.077 GPRESSAVG: 390440 -54.847 -2.24674 -54.8964 62.2102 -169.936 206.135 -62.1584 28.9602 -70.4441 TIMING: 390440 CPU: 1242.81, 0.00311057/step Wall: 1242.81, 0.00311057/step, 0.094665 hours remaining, 239.878906 MB of memory in use. ENERGY: 390440 4028.5500 20424.1285 14566.6988 260.1733 -202977.9159 3093.2264 109.7391 0.0000 51954.1505 -108541.2493 298.5812 -160495.3999 -108181.3819 299.4546 -152.2223 -129.9798 765596.0819 -98.1777 -98.4090 PRESSURE: 390480 318.607 6.99065 18.3608 39.4641 -158.223 15.3961 52.068 -12.9808 189.193 GPRESSURE: 390480 370.262 -41.8238 -55.6597 -39.5892 -185.276 43.805 141.979 -71.7086 234.688 PRESSAVG: 390480 61.4279 -47.0089 94.6015 12.2369 6.13007 32.0569 75.6272 -56.6584 53.4508 GPRESSAVG: 390480 59.6808 -44.2273 100.21 13.4174 1.65642 39.8654 64.6738 -56.3289 59.4441 TIMING: 390480 CPU: 1242.94, 0.00313081/step Wall: 1242.94, 0.00313081/step, 0.0952461 hours remaining, 239.878906 MB of memory in use. ENERGY: 390480 3946.9514 20571.1648 14597.0048 265.4331 -203386.9419 3162.0424 102.4541 0.0000 52279.7157 -108462.1756 300.4522 -160741.8912 -108093.9224 300.1894 116.5258 139.8911 764158.6462 40.3363 40.2605 PRESSURE: 390520 117.789 94.773 -108.807 83.8874 83.312 108.448 -41.1795 155.149 -414.571 GPRESSURE: 390520 25.0177 69.1695 -52.1573 116.371 229.183 193.634 -88.4313 128.323 -391.903 PRESSAVG: 390520 -67.2577 27.0763 -46.2449 30.8448 9.57808 -12.6008 11.2571 -9.63221 45.8563 GPRESSAVG: 390520 -66.2646 25.1206 -45.1357 27.9217 12.8421 -18.1662 5.9064 -20.7121 41.5679 TIMING: 390520 CPU: 1243.06, 0.00312682/step Wall: 1243.06, 0.00312682/step, 0.0950902 hours remaining, 239.878906 MB of memory in use. ENERGY: 390520 3922.1366 20652.5692 14517.6075 233.9834 -203156.2797 3001.4761 105.7299 0.0000 52164.8858 -108557.8911 299.7923 -160722.7769 -108204.3657 300.0186 -71.1567 -45.9007 764731.9479 -3.9411 -3.9515 PRESSURE: 390560 152.341 304.972 324.744 296.786 252.702 -120.204 370.176 -52.2154 453.516 GPRESSURE: 390560 311.648 170.965 266.638 214.987 198.18 -65.4941 243.914 37.8215 438.387 PRESSAVG: 390560 -65.0554 47.268 2.19303 31.9954 65.3088 30.0072 72.0325 89.5356 -41.4974 GPRESSAVG: 390560 -63.597 45.9786 -0.458999 40.6215 66.6204 34.8997 78.5499 102.741 -43.1833 TIMING: 390560 CPU: 1243.19, 0.00309848/step Wall: 1243.19, 0.00309848/step, 0.0941938 hours remaining, 239.878906 MB of memory in use. ENERGY: 390560 3890.6429 20648.9503 14631.4798 233.5870 -203684.7946 3354.6918 119.4520 0.0000 52270.3643 -108535.6266 300.3985 -160805.9909 -108172.4394 299.8677 286.1859 316.0721 763467.8475 -13.7480 -13.3867 PRESSURE: 390600 159.42 -247.168 234.839 -241.978 -60.6071 -322.011 258.656 -287.759 389.403 GPRESSURE: 390600 194.592 -145.047 171.686 -180.588 -52.9824 -266.7 302.637 -207.002 435.922 PRESSAVG: 390600 77.4679 9.25962 37.615 13.6501 103.814 -70.9208 71.0428 -23.4889 34.2746 GPRESSAVG: 390600 76.6443 12.6522 40.3239 10.1782 101.013 -74.5239 71.4897 -28.2376 38.7128 TIMING: 390600 CPU: 1243.32, 0.00315671/step Wall: 1243.32, 0.00315671/step, 0.095929 hours remaining, 239.878906 MB of memory in use. ENERGY: 390600 3940.5272 20533.8524 14550.4810 266.1459 -203126.2259 2936.7788 117.7961 0.0000 52172.4653 -108608.1790 299.8359 -160780.6443 -108249.5555 300.2951 162.7385 192.5104 763637.8121 71.8520 72.1235 PRESSURE: 390640 -164.496 -116.049 -23.5378 -116.465 52.665 -131.747 2.40151 -94.5462 -118.711 GPRESSURE: 390640 -116.25 -87.1677 -72.9124 -100.429 41.3237 -87.2238 -89.6512 -206.194 -86.8791 PRESSAVG: 390640 -13.4425 -138.609 1.1246 -134.178 -62.2032 -80.1922 15.174 -39.8723 1.90832 GPRESSAVG: 390640 -7.62216 -142.789 0.405971 -130.45 -61.6425 -84.8457 19.6086 -38.6151 -2.91384 TIMING: 390640 CPU: 1243.44, 0.00311017/step Wall: 1243.44, 0.00311017/step, 0.0944802 hours remaining, 239.878906 MB of memory in use. ENERGY: 390640 4040.8929 20561.4285 14630.2830 247.4007 -203136.6926 2969.0771 110.1239 0.0000 51937.3641 -108640.1224 298.4847 -160577.4865 -108276.6812 299.2203 -76.8472 -53.9350 763961.7360 -24.5791 -24.0595 PRESSURE: 390680 -131.218 121.919 -115.14 107.427 -13.3579 -155.952 -73.3075 -124.98 176.249 GPRESSURE: 390680 -102.149 170.4 -125.804 121.22 114.832 -121.197 -90.7185 -89.935 98.6232 PRESSAVG: 390680 -4.08496 60.3782 -124.245 50.2504 89.915 -99.8553 -91.5557 -60.6626 43.2361 GPRESSAVG: 390680 -7.27327 51.5487 -125.558 52.4222 94.3343 -91.5159 -94.5844 -60.353 41.049 TIMING: 390680 CPU: 1243.56, 0.00313511/step Wall: 1243.56, 0.0031351/step, 0.0952026 hours remaining, 239.878906 MB of memory in use. ENERGY: 390680 3959.2108 20548.4418 14623.5825 251.5756 -203114.2907 2986.2863 120.1599 0.0000 52087.6727 -108537.3610 299.3486 -160625.0337 -108187.2174 299.3965 10.5578 37.1021 764237.3207 43.0221 42.7034 PRESSURE: 390720 75.1061 -95.5525 141.877 -112.241 -125.442 175.322 183.616 118.456 92.9725 GPRESSURE: 390720 70.0676 -56.6422 143.061 -167.318 -51.2249 255.581 141.902 199.774 90.6585 PRESSAVG: 390720 -115.156 27.4811 36.3699 6.55927 13.5955 -48.7745 86.7073 -63.1552 39.1702 GPRESSAVG: 390720 -120.708 41.6965 40.1377 -1.42238 12.1903 -53.1265 82.9519 -53.1004 48.5133 TIMING: 390720 CPU: 1243.69, 0.00315044/step Wall: 1243.69, 0.00315045/step, 0.0956336 hours remaining, 239.878906 MB of memory in use. ENERGY: 390720 4014.3807 20517.1437 14666.0352 225.9842 -202931.6093 2941.8428 110.2262 0.0000 52047.5601 -108408.4365 299.1180 -160455.9966 -108045.4796 298.9306 14.2121 36.5004 764028.2486 -20.7966 -20.0014 PRESSURE: 390760 -249.325 -106.46 227.477 -126.917 -169.098 -163.046 252.263 -225.216 -452.465 GPRESSURE: 390760 -165.855 -172.514 170.628 -23.0772 -127.465 -174.782 290.053 -145.947 -502.887 PRESSAVG: 390760 58.2386 -75.0511 90.5351 -98.8143 -63.1978 33.1025 115.672 -35.3119 -9.94036 GPRESSAVG: 390760 68.9974 -75.8441 87.7365 -101.421 -66.7777 32.4961 115.483 -43.8933 -15.932 TIMING: 390760 CPU: 1243.82, 0.00314743/step Wall: 1243.82, 0.00314742/step, 0.0955068 hours remaining, 239.878906 MB of memory in use. ENERGY: 390760 3992.6023 20490.0228 14583.5334 234.9021 -202622.6292 2554.1780 106.5983 0.0000 52316.7366 -108344.0558 300.6650 -160660.7924 -107975.4905 300.0289 -290.2957 -265.4024 764493.2363 -4.9665 -4.5707 PRESSURE: 390800 -101.222 62.5256 -145.138 58.3525 -96.0222 13.6215 -129.424 -61.6311 117.68 GPRESSURE: 390800 -106.774 -22.8539 -119.28 28.3381 -75.7528 60.0811 -112.209 -75.4226 161.261 PRESSAVG: 390800 43.9663 61.1011 -47.4506 51.2103 -50.6596 43.4546 -26.363 -17.6707 15.3534 GPRESSAVG: 390800 41.7487 53.5885 -50.4481 53.2961 -48.7921 43.1584 -18.1603 -18.3798 17.0978 TIMING: 390800 CPU: 1243.94, 0.00314771/step Wall: 1243.94, 0.00314771/step, 0.0954805 hours remaining, 239.878906 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: 390800 3951.8207 20311.0363 14661.3240 214.6719 -202746.0973 2827.8514 110.1303 0.0000 52337.9640 -108331.2987 300.7870 -160669.2627 -107952.0765 299.8986 -26.5215 -7.0886 763784.3399 2.8867 3.3514 PRESSURE: 390840 39.2592 196.399 10.8341 183.084 143.131 -8.62502 26.3751 0.13515 72.9246 GPRESSURE: 390840 -26.6167 208.736 90.1597 194.714 198.003 35.3313 82.6704 -8.76495 154.839 PRESSAVG: 390840 4.99202 -30.8835 68.6525 -40.3601 13.3784 7.71689 85.4621 -27.4388 -64.6206 GPRESSAVG: 390840 3.9705 -25.1528 77.5924 -38.6142 9.98962 12.9676 81.5024 -23.4799 -60.1592 TIMING: 390840 CPU: 1244.07, 0.0031457/step Wall: 1244.07, 0.00314569/step, 0.0953844 hours remaining, 239.878906 MB of memory in use. ENERGY: 390840 3994.4366 20521.8562 14646.5140 252.2852 -203491.9755 3338.7400 115.0154 0.0000 52276.5197 -108346.6084 300.4339 -160623.1280 -107985.3133 299.8506 85.1050 108.7419 764550.3207 -15.4167 -15.3997 PRESSURE: 390880 254.711 -126.661 -61.6209 -148.507 253.316 87.1224 -45.7292 142.312 -92.3136 GPRESSURE: 390880 308.368 -141.641 52.6964 -132.6 231.201 -1.14485 -95.2117 168.604 -40.3866 PRESSAVG: 390880 -30.4511 -10.7112 -11.6893 -26.7448 -57.5296 -31.9632 1.22014 -11.034 6.81623 GPRESSAVG: 390880 -32.8 -5.61162 -11.0345 -32.6843 -51.6538 -37.6493 -3.23375 -7.81689 3.60323 TIMING: 390880 CPU: 1244.2, 0.00317437/step Wall: 1244.2, 0.00317437/step, 0.0962187 hours remaining, 239.878906 MB of memory in use. ENERGY: 390880 3998.1664 20561.0600 14591.4266 240.4544 -203048.5336 3148.2438 104.4338 0.0000 52109.7913 -108294.9572 299.4757 -160404.7485 -107936.5621 299.7108 138.5712 166.3942 764774.2917 -27.0548 -26.9502 PRESSURE: 390920 -24.2823 -315.399 -71.5573 -329.928 -45.8144 69.302 -98.6945 86.8234 234.442 GPRESSURE: 390920 -56.8497 -202.607 -96.7451 -283.672 21.5196 89.7125 -97.5788 -5.36591 276.709 PRESSAVG: 390920 1.13563 6.06511 24.0162 -19.3258 67.0269 -105.297 24.2251 -53.3884 58.7181 GPRESSAVG: 390920 4.77982 0.549545 20.7065 -21.3411 65.0834 -95.3061 29.6454 -65.5664 56.6109 TIMING: 390920 CPU: 1244.32, 0.00313241/step Wall: 1244.32, 0.00313241/step, 0.094912 hours remaining, 239.878906 MB of memory in use. ENERGY: 390920 4065.9076 20591.7472 14492.7619 241.1379 -203063.1951 3347.5475 108.0705 0.0000 52056.1206 -108159.9018 299.1672 -160216.0225 -107798.0214 300.1325 54.7817 80.4597 764792.3389 42.2935 42.1581 PRESSURE: 390960 20.6996 213.134 28.9186 242.302 34.4034 211.12 19.8637 157.44 -27.7522 GPRESSURE: 390960 72.6171 3.9028 91.8985 175.047 -3.88647 249.027 88.0365 76.1796 34.9522 PRESSAVG: 390960 1.70771 -48.0913 11.3151 -37.9034 9.45703 80.6073 -10.1101 58.837 18.873 GPRESSAVG: 390960 -1.08747 -51.3506 4.5876 -38.2837 5.9362 72.2694 -11.2602 63.1199 24.3818 TIMING: 390960 CPU: 1244.45, 0.00312543/step Wall: 1244.45, 0.00312543/step, 0.0946659 hours remaining, 239.878906 MB of memory in use. ENERGY: 390960 3883.1919 20513.5807 14528.4895 237.8137 -203165.4990 3343.9639 112.1688 0.0000 52302.5710 -108243.7196 300.5836 -160546.2906 -107866.2270 300.3069 9.1169 34.5609 765917.1925 10.0126 9.7435 PRESSURE: 391000 19.6033 -46.5253 130.453 15.0814 -237.577 194.902 93.1399 90.2893 -69.2819 GPRESSURE: 391000 33.9597 -15.2361 124.64 36.0417 -164.654 253.659 20.1346 87.1396 -83.7071 PRESSAVG: 391000 5.22221 -36.7482 -46.6793 1.09393 -109.284 49.5573 -60.2329 -28.3437 76.4879 GPRESSAVG: 391000 12.9777 -32.8422 -41.3765 3.8844 -108.357 53.4071 -58.2154 -28.845 69.5139 TIMING: 391000 CPU: 1244.57, 0.00317814/step Wall: 1244.57, 0.00317813/step, 0.0962266 hours remaining, 239.878906 MB of memory in use. ENERGY: 391000 3992.4715 20656.0354 14558.8084 246.2433 -203139.3543 3253.0757 110.6255 0.0000 52086.7803 -108235.3141 299.3434 -160322.0945 -107870.9607 299.8000 -95.7519 -71.4670 765657.5839 -9.1913 -8.6218 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 -197.148 142.046 320.131 207.082 -32.79 165.056 292.74 37.3515 182.184 GPRESSURE: 391040 -123.945 129.884 347.938 102.421 0.870628 106.107 368.12 96.0337 150.753 PRESSAVG: 391040 -33.7512 -23.9989 84.3757 43.073 13.739 207.811 48.5003 94.4241 -13.6515 GPRESSAVG: 391040 -42.8354 -26.8925 86.9559 40.5725 17.0327 199.943 59.3416 102.473 -9.50904 TIMING: 391040 CPU: 1244.8, 0.00563245/step Wall: 1244.8, 0.00563246/step, 0.170476 hours remaining, 239.878906 MB of memory in use. ENERGY: 391040 4009.3655 20396.7920 14531.7580 268.2929 -202778.2932 2867.1205 102.3260 0.0000 52345.4337 -108257.2044 300.8299 -160602.6382 -107885.9352 299.8127 -15.9179 9.2262 765328.1100 -11.2212 -11.7706 PRESSURE: 391080 -165.416 -102.161 -30.0468 -26.3909 -66.4622 18.2273 -13.2969 -116.28 -209.997 GPRESSURE: 391080 -155.077 -42.3592 -19.1617 77.2982 -73.6717 -13.1334 133.731 -74.6258 -159.801 PRESSAVG: 391080 6.79977 -66.3051 -13.0728 3.17076 -25.3229 175.483 -17.5709 35.007 8.93783 GPRESSAVG: 391080 9.73717 -59.4002 -4.12567 5.49245 -22.0571 176.05 -27.695 31.9802 2.74025 TIMING: 391080 CPU: 1244.92, 0.00312123/step Wall: 1244.92, 0.00312123/step, 0.0944346 hours remaining, 239.878906 MB of memory in use. ENERGY: 391080 3949.4368 20448.2970 14528.7218 252.8782 -202762.5893 2865.5187 109.9010 0.0000 52289.9962 -108317.8396 300.5113 -160607.8358 -107947.2583 299.7000 -147.2917 -129.5166 765295.4506 -3.1951 -3.1932 PRESSURE: 391120 -182.781 -22.6467 63.0377 77.9137 -86.7977 -171.702 48.1934 -270.036 -382.431 GPRESSURE: 391120 -170.552 -92.7373 65.8367 29.1207 -53.1647 -123.643 54.5657 -119.843 -330.422 PRESSAVG: 391120 -44.8274 -145.56 -24.6199 -55.2867 -15.1318 105.163 -22.6328 -23.5485 -18.2709 GPRESSAVG: 391120 -48.5862 -150.549 -36.5572 -57.6659 -15.2365 121.34 -31.6695 -21.2985 -14.8546 TIMING: 391120 CPU: 1245.05, 0.00313097/step Wall: 1245.05, 0.00313097/step, 0.0946945 hours remaining, 239.878906 MB of memory in use. ENERGY: 391120 4095.5889 20629.4289 14602.7518 245.5366 -203223.1553 3172.8042 125.0577 0.0000 51961.5031 -108390.4840 298.6235 -160351.9871 -108028.5884 299.7155 -217.3365 -184.7130 764781.6589 -26.0767 -26.2258 PRESSURE: 391160 -121.712 -213.862 -144.58 -124.343 -117.446 -6.68594 -151.887 -61.5469 -15.2491 GPRESSURE: 391160 -75.6437 -180.019 -154.169 -132.606 -94.156 -110.465 -141.087 3.30955 -29.8479 PRESSAVG: 391160 19.4561 -99.631 -109.268 -4.53642 -27.1187 84.9139 -124.562 15.6397 10.4057 GPRESSAVG: 391160 24.3092 -93.2873 -108.484 -6.29179 -36.6243 78.5579 -115.946 10.4309 14.2816 TIMING: 391160 CPU: 1245.17, 0.00313268/step Wall: 1245.17, 0.00313268/step, 0.0947115 hours remaining, 239.878906 MB of memory in use. ENERGY: 391160 4002.2259 20598.9300 14627.8027 264.8208 -203099.8010 2999.9346 121.2613 0.0000 51991.6081 -108493.2177 298.7965 -160484.8258 -108128.8770 299.8856 -84.8023 -66.5492 763855.8457 0.9144 0.6555 PRESSURE: 391200 -322.154 137.357 85.7941 216.173 -126.792 -163.812 62.4424 -192.792 -171.683 GPRESSURE: 391200 -240.65 281.166 40.2938 252.667 -49.5638 -100.678 131.019 -108.826 -236.994 PRESSAVG: 391200 -45.6696 -75.0935 -61.9771 4.46178 -8.20592 -4.48446 -80.7413 -43.3752 -6.76137 GPRESSAVG: 391200 -51.5645 -83.662 -53.7047 13.1119 -0.455301 -4.06184 -84.8163 -42.9912 -8.64315 TIMING: 391200 CPU: 1245.3, 0.00317395/step Wall: 1245.3, 0.00317394/step, 0.0959237 hours remaining, 239.878906 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: 391200 4086.5226 20469.6386 14559.7192 237.4107 -202859.6114 2825.2717 119.3001 0.0000 52043.8975 -108517.8510 299.0970 -160561.7485 -108152.6337 299.9441 -206.8763 -175.7360 764260.4622 -20.2123 -20.2210 PRESSURE: 391240 -183.038 -404.668 280.33 -357.058 -76.7153 169.221 208.679 199.053 -29.2308 GPRESSURE: 391240 -127.769 -469.25 270.325 -386.214 -86.9001 151.071 235.565 251.332 8.81125 PRESSAVG: 391240 -54.0706 19.9496 131.968 81.6597 64.0284 -35.1638 81.517 -36.9561 79.3583 GPRESSAVG: 391240 -50.8223 15.2502 125.661 77.7292 64.7934 -44.3587 83.6979 -43.5521 74.9706 TIMING: 391240 CPU: 1245.42, 0.0030866/step Wall: 1245.42, 0.0030866/step, 0.0932495 hours remaining, 239.878906 MB of memory in use. ENERGY: 391240 3993.9524 20489.0999 14520.7769 257.5435 -202877.9196 2838.5907 121.1369 0.0000 52196.1045 -108460.7149 299.9717 -160656.8194 -108111.6170 299.3496 -96.3280 -68.6191 764509.6063 29.7720 29.6472 PRESSURE: 391280 304.232 -117.016 23.1615 -106.62 188.26 18.8159 -89.659 74.0262 -222.7 GPRESSURE: 391280 351.978 24.2347 55.8847 -53.1452 214.842 -12.254 -95.7561 93.6153 -199.071 PRESSAVG: 391280 61.1785 -104.094 20.7167 -70.3659 67.4288 -8.56634 -73.775 41.0517 -73.0538 GPRESSAVG: 391280 63.2735 -104.299 23.3946 -61.9629 65.3611 -4.3976 -64.1723 46.5654 -72.8421 TIMING: 391280 CPU: 1245.55, 0.00314515/step Wall: 1245.55, 0.00314515/step, 0.0949837 hours remaining, 239.878906 MB of memory in use. ENERGY: 391280 3999.4237 20489.6650 14574.8133 253.9681 -202947.8156 2799.7769 121.7927 0.0000 52324.5956 -108383.7803 300.7102 -160708.3760 -108021.1886 299.7197 89.9308 122.5828 765198.7405 18.5178 18.5975 PRESSURE: 391320 86.3998 60.3565 -0.431244 5.95134 93.8737 16.1304 -130.943 -51.2918 -232.654 GPRESSURE: 391320 34.5533 31.3438 32.4743 20.3756 120.86 42.1191 -200.847 25.7059 -134.961 PRESSAVG: 391320 108.004 46.6121 85.2975 17.9676 35.9288 -41.2619 -32.4092 -29.9392 0.275825 GPRESSAVG: 391320 105.63 49.9676 74.9887 11.1897 31.8477 -34.559 -43.1815 -26.884 7.43415 TIMING: 391320 CPU: 1245.68, 0.00313125/step Wall: 1245.68, 0.00313124/step, 0.0945288 hours remaining, 239.878906 MB of memory in use. ENERGY: 391320 3993.0012 20496.6014 14648.3214 236.3042 -202839.9248 2911.1867 119.9238 0.0000 52035.4835 -108399.1027 299.0486 -160434.5861 -108034.1619 299.2833 -17.4601 6.8174 765275.7598 48.0695 48.3040 PRESSURE: 391360 -247.312 86.6294 34.981 53.2393 -97.4477 40.9006 -90.6046 -145.427 -201.504 GPRESSURE: 391360 -110.125 -102.099 68.9076 154.019 -56.7171 29.5838 -117.955 -217.746 -302.086 PRESSAVG: 391360 -91.687 15.9651 73.5265 -28.0332 -68.9151 48.6429 -49.7175 -90.6723 -23.696 GPRESSAVG: 391360 -84.707 4.5971 78.2356 -26.0334 -68.0953 37.8596 -51.4392 -93.2031 -30.4365 TIMING: 391360 CPU: 1245.8, 0.00309903/step Wall: 1245.8, 0.00309903/step, 0.093522 hours remaining, 239.878906 MB of memory in use. ENERGY: 391360 4018.2113 20453.9922 14610.2500 242.0520 -203170.6361 2960.9574 111.7258 0.0000 52358.4637 -108414.9838 300.9048 -160773.4474 -108049.1394 299.6542 -182.0878 -156.3095 763604.0215 -61.4327 -61.0796 PRESSURE: 391400 -93.6127 23.1007 197.454 4.65114 306.433 90.0517 112.823 -154.121 194.689 GPRESSURE: 391400 -49.9133 26.659 186.205 -26.6436 275.246 158.146 25.1412 -155.5 259.076 PRESSAVG: 391400 -42.1423 88.2026 200.51 65.9139 -4.42956 95.8242 93.9091 -142.067 34.8579 GPRESSAVG: 391400 -44.304 107.751 198.983 58.7689 -4.23403 106.901 95.5821 -144.19 37.3168 TIMING: 391400 CPU: 1245.92, 0.00313833/step Wall: 1245.92, 0.00313832/step, 0.0946728 hours remaining, 239.878906 MB of memory in use. ENERGY: 391400 3918.1977 20484.8365 14638.2314 231.3448 -203119.3476 3109.5619 115.0031 0.0000 52081.7383 -108540.4340 299.3145 -160622.1723 -108170.0193 299.6216 135.8366 161.4694 763840.1970 -3.9047 -3.7404 PRESSURE: 391440 -155.898 38.5144 -127.877 15.4122 -67.2932 224.016 -194.489 37.2885 -246.776 GPRESSURE: 391440 -141.364 -15.5564 -204.512 12.3338 -15.0118 232.749 -198.044 -30.9128 -250.114 PRESSAVG: 391440 -21.2276 -24.7021 35.1585 -54.6291 -23.1898 236.184 -36.9277 25.5076 48.0648 GPRESSAVG: 391440 -28.3969 -35.4035 39.144 -51.9417 -15.853 227.453 -35.2206 36.7634 47.3401 TIMING: 391440 CPU: 1246.05, 0.00311244/step Wall: 1246.05, 0.00311245/step, 0.0938575 hours remaining, 239.878906 MB of memory in use. ENERGY: 391440 4041.4150 20509.6223 14618.6769 242.5062 -203027.8218 3060.1485 110.3282 0.0000 51975.3319 -108469.7929 298.7029 -160445.1248 -108092.6690 299.0499 -156.6557 -135.4967 764916.8743 1.2158 1.0300 PRESSURE: 391480 36.4807 92.8351 43.5028 49.269 -427.738 266.396 -18.3219 107.511 -257.551 GPRESSURE: 391480 -26.9513 31.0434 -1.25021 89.3712 -334.433 226.876 -29.6768 73.0183 -212.985 PRESSAVG: 391480 4.14004 58.8149 7.64603 33.1992 -43.7329 223.788 -66.5758 48.0108 32.2099 GPRESSAVG: 391480 6.82852 66.4841 12.9563 32.4788 -46.322 231.099 -67.5994 29.2964 32.8804 TIMING: 391480 CPU: 1246.17, 0.00311224/step Wall: 1246.17, 0.00311223/step, 0.0938166 hours remaining, 239.878906 MB of memory in use. ENERGY: 391480 4002.9099 20442.5019 14594.8310 255.6105 -203148.7927 2962.6751 113.2816 0.0000 52232.6104 -108544.3723 300.1815 -160776.9827 -108179.9305 299.4074 -216.2693 -191.4563 765498.5006 -2.4610 -2.2044 PRESSURE: 391520 -213.089 -121.013 -83.6356 -134.028 -152.203 232.913 -88.4509 178.554 -159.004 GPRESSURE: 391520 -162.791 -57.5183 -159.065 -103.34 -114.898 253.459 -180.371 142.569 -178.019 PRESSAVG: 391520 -91.0855 -34.6704 0.10507 -67.3878 9.68968 112.296 -35.9406 5.27886 -21.855 GPRESSAVG: 391520 -88.2751 -37.8533 -11.1444 -64.262 9.35481 112.854 -40.0258 14.2026 -24.4707 TIMING: 391520 CPU: 1246.3, 0.00311141/step Wall: 1246.3, 0.00311141/step, 0.0937573 hours remaining, 239.878906 MB of memory in use. ENERGY: 391520 4014.8526 20460.8669 14659.6385 242.3672 -202928.3332 2694.8431 112.8652 0.0000 52295.9009 -108446.9989 300.5453 -160742.8998 -108082.2263 299.1330 -174.7650 -151.9024 764968.1489 -34.4170 -34.4637 PRESSURE: 391560 -122.764 -80.3078 51.3297 -19.3831 80.7296 -248.879 62.6613 -196.067 160.084 GPRESSURE: 391560 -154.063 -171.036 -45.8078 -63.6522 143.024 -220.998 120.339 -156.545 193.067 PRESSAVG: 391560 -65.4493 -39.1427 -29.386 -13.6381 122.661 83.6033 -18.3976 77.8346 1.86748 GPRESSAVG: 391560 -65.0892 -46.5651 -28.2448 -14.3025 122.016 72.543 -11.7474 76.7694 1.18046 TIMING: 391560 CPU: 1246.42, 0.00311927/step Wall: 1246.42, 0.00311927/step, 0.0939594 hours remaining, 239.878906 MB of memory in use. ENERGY: 391560 4007.0309 20415.1934 14626.7478 254.3761 -202975.3453 3032.5370 116.5914 0.0000 52154.7421 -108368.1266 299.7340 -160522.8687 -108007.6237 299.5592 39.3499 60.6759 764621.3033 19.6931 19.3690 PRESSURE: 391600 83.0802 -270.397 -66.3032 -250.891 52.6358 59.2641 -31.8616 126.423 355.001 GPRESSURE: 391600 154.217 -224.836 -77.2234 -223.575 96.1249 119.178 -118.147 -76.0808 341.058 PRESSAVG: 391600 -34.8471 -75.0214 -41.9474 -30.636 53.942 -9.11257 -19.557 72.326 -52.7411 GPRESSAVG: 391600 -37.0758 -65.5915 -45.5313 -21.7432 47.3515 -4.77737 -19.1043 77.1578 -43.1299 TIMING: 391600 CPU: 1246.55, 0.0031274/step Wall: 1246.55, 0.0031274/step, 0.0941696 hours remaining, 239.878906 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: 391600 4012.1933 20452.9613 14638.0299 269.2071 -202566.4826 2793.2924 113.9825 0.0000 52003.1175 -108283.6988 298.8626 -160286.8163 -107931.9886 299.1564 163.5723 197.1333 764825.1683 -11.2154 -10.9514 PRESSURE: 391640 -182.225 -10.6343 -1.27772 -63.3774 154.473 -5.58485 23.1444 62.6273 207.635 GPRESSURE: 391640 -59.8138 -130.152 7.3468 -99.0916 191.069 -48.2871 -25.3375 125.504 111.934 PRESSAVG: 391640 -28.8464 -97.0718 3.93796 -109.182 -5.47884 43.5413 33.9654 113.516 17.4938 GPRESSAVG: 391640 -29.5778 -108.295 8.80841 -120.562 -0.00670952 46.3346 30.6763 95.9331 11.0277 TIMING: 391640 CPU: 1246.67, 0.00311974/step Wall: 1246.67, 0.00311973/step, 0.093904 hours remaining, 239.878906 MB of memory in use. ENERGY: 391640 4037.7620 20500.6497 14676.0337 240.4035 -202755.4737 2949.8981 114.3446 0.0000 52063.7895 -108172.5925 299.2113 -160236.3820 -107814.7143 299.6712 59.9611 81.0630 763748.6318 -5.6105 -6.1856 PRESSURE: 391680 -191.358 161.972 -62.5493 80.5786 -408.646 281.786 37.7327 336.763 -141.798 GPRESSURE: 391680 -271.234 200.417 -119.816 87.5438 -301.598 314.749 15.6132 267.67 -82.3547 PRESSAVG: 391680 -57.8761 136.421 30.7511 58.2022 48.2478 39.3416 91.5341 103.972 27.9091 GPRESSAVG: 391680 -64.4019 147.468 36.9543 59.3311 45.2338 35.8263 91.1473 117.407 38.497 TIMING: 391680 CPU: 1246.8, 0.00312297/step Wall: 1246.8, 0.00312297/step, 0.0939667 hours remaining, 239.878906 MB of memory in use. ENERGY: 391680 4037.7341 20670.7052 14657.3458 234.0565 -202772.9558 2705.6885 110.4313 0.0000 52098.4712 -108258.5233 299.4106 -160356.9944 -107903.7969 300.1159 -247.2677 -218.3954 763965.8689 6.0936 6.4429 PRESSURE: 391720 -121.52 38.8647 -86.8514 21.916 88.6263 -216.945 -7.95852 -172.942 -216.289 GPRESSURE: 391720 -98.6077 -36.2496 -94.4157 -23.7021 77.157 -206.34 25.8738 -78.7752 -128.767 PRESSAVG: 391720 -10.3012 -25.0204 -133.921 -80.5232 -17.3267 -41.7751 -31.2558 17.1829 79.5471 GPRESSAVG: 391720 -2.0989 -26.9521 -144.985 -84.2462 -14.8737 -42.5063 -23.1648 21.9961 67.7686 TIMING: 391720 CPU: 1246.92, 0.00312824/step Wall: 1246.92, 0.00312824/step, 0.0940906 hours remaining, 239.878906 MB of memory in use. ENERGY: 391720 3945.6538 20374.6790 14608.2298 248.3686 -202702.9842 2792.4283 106.4604 0.0000 52182.8970 -108444.2674 299.8958 -160627.1643 -108081.7009 300.3295 -83.0610 -50.0724 763146.6256 17.3064 16.9320 PRESSURE: 391760 20.0377 -37.9779 38.8907 -22.2276 -126.761 157.223 108.354 146.752 184.373 GPRESSURE: 391760 80.3282 -35.5789 49.0639 -21.6834 -110.683 305.693 101.774 73.2498 167.893 PRESSAVG: 391760 111.914 -77.7043 -7.14046 -61.1593 -72.7752 1.17562 65.6694 10.4821 -7.6778 GPRESSAVG: 391760 114.761 -81.8339 -4.30659 -51.4259 -78.347 5.84574 59.7939 2.65935 -5.66828 TIMING: 391760 CPU: 1247.05, 0.00310409/step Wall: 1247.05, 0.00310409/step, 0.0933295 hours remaining, 239.878906 MB of memory in use. ENERGY: 391760 4019.3047 20501.6956 14639.2577 239.4628 -203172.1114 3126.2589 113.9348 0.0000 52051.4414 -108480.7555 299.1403 -160532.1969 -108116.8924 299.9800 25.8829 45.8463 762656.8793 10.4871 10.2487 PRESSURE: 391800 -330.244 41.4319 119.288 35.3508 93.3337 -129.255 182.71 -208.011 -219.662 GPRESSURE: 391800 -237.033 75.4613 106.752 90.5977 207.004 -59.8145 184.057 -191.394 -343.655 PRESSAVG: 391800 21.1684 26.5084 -50.0641 25.2279 -3.38645 60.1854 9.36985 13.4346 -50.6535 GPRESSAVG: 391800 13.5223 29.3794 -44.2124 22.4378 0.803377 53.9214 12.4364 15.3705 -51.6662 TIMING: 391800 CPU: 1247.17, 0.00313613/step Wall: 1247.17, 0.00313614/step, 0.0942583 hours remaining, 239.878906 MB of memory in use. ENERGY: 391800 4033.4922 20514.3404 14628.3993 237.9734 -202896.7494 2908.2982 126.0155 0.0000 52036.6911 -108411.5392 299.0556 -160448.2303 -108056.8645 299.3177 -152.1907 -124.5616 764051.3992 -10.9572 -12.4468 PRESSURE: 391840 79.8968 40.5589 26.4998 57.7213 -176.013 346.087 94.0726 313.087 -55.5438 GPRESSURE: 391840 22.9166 -3.43328 52.1872 -120.031 -91.1811 327.474 1.11583 368.111 -13.1395 PRESSAVG: 391840 37.3896 37.4311 -126.099 43.0374 -92.2591 119.905 -55.5479 56.4155 -19.9118 GPRESSAVG: 391840 37.4997 45.7829 -131.992 32.5157 -89.3526 125.283 -49.1409 69.3187 -18.3012 TIMING: 391840 CPU: 1247.3, 0.00311036/step Wall: 1247.3, 0.00311036/step, 0.0934491 hours remaining, 239.878906 MB of memory in use. ENERGY: 391840 3920.2326 20630.9167 14594.9380 252.6903 -202826.4099 2718.3901 118.3611 0.0000 52166.0691 -108424.8119 299.7991 -160590.8810 -108053.1834 299.3407 -50.5533 -27.1347 765241.4708 -24.9271 -23.3847 PRESSURE: 391880 249.321 -270.714 -9.57589 -239.746 -89.2186 -177.808 0.177139 -203.162 -76.6113 GPRESSURE: 391880 254.062 -192.587 61.6722 -178.393 -15.1625 -174.747 -29.8626 -67.7168 -77.0368 PRESSAVG: 391880 28.0678 -34.5333 12.5358 -3.48527 -14.0854 113.606 52.6062 91.0983 -21.3104 GPRESSAVG: 391880 31.1862 -38.2415 20.084 3.84196 -20.6997 117.511 37.7201 77.068 -18.8182 TIMING: 391880 CPU: 1247.42, 0.00312835/step Wall: 1247.42, 0.00312835/step, 0.0939548 hours remaining, 239.878906 MB of memory in use. ENERGY: 391880 3901.8065 20600.4069 14673.2813 243.6327 -203124.5852 3183.8798 109.3258 0.0000 52099.7729 -108312.4792 299.4181 -160412.2521 -107939.2083 299.2335 27.8304 53.9543 764963.5140 -2.4427 -2.7772 PRESSURE: 391920 -52.8394 406.81 88.919 348.58 204.621 -20.6008 61.5867 -53.9006 -446.026 GPRESSURE: 391920 27.5408 287.06 154.466 173.242 155.16 -173.413 -76.1448 -65.3785 -373.049 PRESSAVG: 391920 -11.5827 54.0607 -8.30243 40.0234 60.343 69.9103 -11.9611 28.2142 52.7124 GPRESSAVG: 391920 -7.76537 48.5697 -6.83506 28.8963 62.9619 56.3888 -6.50703 25.3144 48.5119 TIMING: 391920 CPU: 1247.55, 0.00313445/step Wall: 1247.55, 0.00313444/step, 0.094103 hours remaining, 239.878906 MB of memory in use. ENERGY: 391920 3991.3450 20520.2378 14666.6298 240.3020 -202964.3751 2891.1342 113.8202 0.0000 52135.7724 -108405.1338 299.6250 -160540.9063 -108035.3968 299.1587 -98.0813 -63.4495 765565.2659 33.8242 34.5695 PRESSURE: 391960 191.935 -81.1318 -144.531 -147.636 151.21 -169.573 -203.748 -197.101 173.989 GPRESSURE: 391960 112.096 1.79668 -118.615 -93.4268 257.718 -91.044 -198.8 -161.071 211.41 PRESSAVG: 391960 24.9727 34.6697 71.624 -35.3392 35.8927 0.694099 30.8233 -18.1403 -20.934 GPRESSAVG: 391960 19.6093 40.3948 58.756 -17.1767 39.2371 4.45781 40.3995 -13.5396 -20.0929 TIMING: 391960 CPU: 1247.67, 0.00313122/step Wall: 1247.67, 0.00313122/step, 0.0939715 hours remaining, 239.878906 MB of memory in use. ENERGY: 391960 3899.2131 20664.3999 14566.7670 247.9188 -203056.3188 3090.5147 111.8723 0.0000 51927.0702 -108548.5630 298.4256 -160475.6332 -108184.8273 298.7226 172.3782 193.7416 766191.9042 13.3104 12.9178 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 392000 WRITING COORDINATES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 392000 -356.339 50.537 -157.393 -16.4023 98.1461 33.3572 -213.916 14.5461 -27.0799 GPRESSURE: 392000 -227.127 118.631 -95.6966 -96.0792 120.542 -2.16394 -167.791 106.843 -74.558 PRESSAVG: 392000 23.9147 60.1433 49.2055 -9.22521 87.3237 93.0972 -26.4414 61.5115 77.8419 GPRESSAVG: 392000 29.5096 54.8782 58.0416 -17.7537 85.5104 95.1717 -35.7534 61.1632 75.3589 TIMING: 392000 CPU: 1247.85, 0.00453383/step Wall: 1247.85, 0.00453383/step, 0.136015 hours remaining, 239.878906 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: 392000 3961.4268 20440.0518 14587.1265 255.0876 -202964.3669 2981.0145 108.5519 0.0000 52073.5444 -108557.5634 299.2674 -160631.1078 -108187.5325 299.1516 -95.0908 -60.3812 765675.3207 63.0268 63.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 392000 PRESSURE: 392040 -140.049 -272.352 170.752 -314.053 -217.775 -98.3752 171.685 -134.86 -48.6228 GPRESSURE: 392040 -220.68 -336.494 135.594 -360.315 -144.329 -41.018 195.575 -113.609 24.4919 PRESSAVG: 392040 -66.9833 -28.5135 79.512 -88.9442 -50.8441 -81.4381 50.6349 -117.274 -14.7049 GPRESSAVG: 392040 -75.4142 -29.0565 78.373 -87.821 -49.9858 -73.4963 57.4929 -122.785 -7.07694 TIMING: 392040 CPU: 1248, 0.00354745/step Wall: 1248, 0.00354744/step, 0.106384 hours remaining, 239.878906 MB of memory in use. ENERGY: 392040 4000.3854 20595.5076 14601.9042 253.7832 -203046.4294 2753.4529 124.1756 0.0000 52109.0309 -108608.1897 299.4713 -160717.2205 -108238.8937 299.1617 -135.4820 -113.5056 765192.1006 -44.1774 -44.1590 PRESSURE: 392080 -181.098 330.517 -233.274 321.813 75.2508 -152.431 -198.947 -128.22 -290.378 GPRESSURE: 392080 -146.163 247.9 -299.096 249.854 155.955 -174.502 -103.025 -81.5841 -308.82 PRESSAVG: 392080 -131.239 10.3418 14.8255 -10.5708 96.116 -48.7939 30.3088 -51.0329 57.1961 GPRESSAVG: 392080 -128.862 2.70142 13.6141 -9.81427 93.1254 -48.7236 23.1155 -48.3859 58.1302 TIMING: 392080 CPU: 1248.12, 0.00312055/step Wall: 1248.12, 0.00312055/step, 0.093547 hours remaining, 239.878906 MB of memory in use. ENERGY: 392080 4020.1630 20410.4226 14582.6680 255.1868 -203065.8395 2996.9162 113.0547 0.0000 52116.5729 -108570.8554 299.5147 -160687.4283 -108206.4564 299.1836 -132.0751 -99.6761 765347.0303 7.3578 7.4644 PRESSURE: 392120 -14.5442 -55.3038 109.126 -28.6998 -101.517 212.462 148.813 278.944 -234.048 GPRESSURE: 392120 19.5936 85.4882 92.6614 -1.11348 -118.818 181.438 131.427 313.401 -171.872 PRESSAVG: 392120 111.622 9.14983 -27.4552 19.6562 32.9747 40.1129 12.187 80.643 -41.2654 GPRESSAVG: 392120 114.734 19.3832 -22.4089 28.4779 34.7258 31.7013 -1.06159 82.6348 -46.2015 TIMING: 392120 CPU: 1248.24, 0.00309649/step Wall: 1248.24, 0.00309649/step, 0.0927915 hours remaining, 239.878906 MB of memory in use. ENERGY: 392120 3889.5733 20533.5476 14570.1351 233.4701 -202914.7749 2952.0991 110.3071 0.0000 51974.5273 -108651.1154 298.6983 -160625.6427 -108289.7445 298.7894 -116.7032 -90.3657 766492.0979 34.4439 34.4196 PRESSURE: 392160 -124.39 -8.82905 8.17494 30.2314 13.7245 71.8526 64.1322 160.44 -11.16 GPRESSURE: 392160 -53.8902 -91.3997 -1.27458 -48.711 88.3465 -20.6985 -39.1924 169.051 -77.5721 PRESSAVG: 392160 -99.0227 -7.48429 -40.2799 31.3918 -11.5058 62.6702 15.7947 145.944 13.0969 GPRESSAVG: 392160 -95.8407 -9.72887 -45.8794 18.9309 -16.2496 56.2956 30.9117 146.667 13.6173 TIMING: 392160 CPU: 1248.37, 0.00313184/step Wall: 1248.37, 0.00313183/step, 0.0938157 hours remaining, 239.878906 MB of memory in use. ENERGY: 392160 4081.0473 20525.3715 14580.0788 244.6214 -203348.4148 3086.1497 115.2644 0.0000 52119.1801 -108596.7016 299.5296 -160715.8817 -108240.5256 298.8327 -40.6084 -14.3719 765663.7432 -32.4772 -32.8243 PRESSURE: 392200 -96.013 12.0197 48.7615 -8.08234 198.303 -146.406 58.3029 -117.218 -200.033 GPRESSURE: 392200 -52.8241 20.8535 138.896 126.835 197.1 -86.5837 127.348 -140.729 -160.642 PRESSAVG: 392200 19.866 -18.9879 16.8956 -8.99645 4.83741 -92.9684 45.3157 -35.5474 -58.8365 GPRESSAVG: 392200 18.1625 -7.74588 22.6175 -2.43735 7.76406 -81.6007 41.0866 -33.7903 -59.4115 TIMING: 392200 CPU: 1248.49, 0.00312083/step Wall: 1248.49, 0.00312084/step, 0.0934517 hours remaining, 239.878906 MB of memory in use. ENERGY: 392200 3998.0920 20444.9264 14569.8698 238.8822 -203196.5960 3182.7340 102.2174 0.0000 51875.3080 -108784.5660 298.1281 -160659.8740 -108424.4984 298.6965 -32.5812 -5.4552 765611.9498 -11.3777 -11.1616 PRESSURE: 392240 30.6952 79.5975 86.5975 14.8923 33.3197 -1.95938 22.8717 -54.6397 188.758 GPRESSURE: 392240 56.4658 5.28803 43.1721 -124.752 95.5682 46.4883 -23.0785 1.86823 160.327 PRESSAVG: 392240 -9.52096 62.8292 90.8101 14.5717 103.601 5.54243 69.7593 3.20869 -5.64146 GPRESSAVG: 392240 -15.27 50.6465 94.8127 19.1828 107.658 9.24157 66.0154 -0.121404 -4.04246 TIMING: 392240 CPU: 1248.62, 0.00314226/step Wall: 1248.62, 0.00314225/step, 0.0940581 hours remaining, 239.878906 MB of memory in use. ENERGY: 392240 3947.1615 20356.5576 14611.8550 233.4068 -203190.2205 3149.1598 106.4521 0.0000 52081.8688 -108703.7590 299.3152 -160785.6277 -108329.7485 297.8760 84.2575 104.1204 764960.1855 29.4797 29.4486 PRESSURE: 392280 -97.8273 53.1192 200.58 -56.5966 -105.844 64.7721 64.9385 -39.1962 42.4964 GPRESSURE: 392280 -77.0738 273.417 164.272 7.21515 -94.4212 -26.7778 68.9561 -116.285 110.381 PRESSAVG: 392280 -46.733 86.8285 161.856 -0.833198 -70.0157 37.3876 50.8461 -43.7743 9.4159 GPRESSAVG: 392280 -42.6853 84.3477 154.464 0.886518 -76.0293 29.5716 55.6948 -46.0517 10.3534 TIMING: 392280 CPU: 1248.75, 0.00311936/step Wall: 1248.75, 0.00311936/step, 0.0933383 hours remaining, 239.878906 MB of memory in use. ENERGY: 392280 3940.8815 20539.2501 14582.0415 243.1059 -202994.1177 2881.1900 118.8032 0.0000 52036.7915 -108652.0540 299.0562 -160688.8455 -108296.4464 298.5348 -53.7250 -20.3713 766703.8565 -35.7776 -36.1204 LDB: ============= START OF LOAD BALANCING ============== 1261.94 LDB: ============== END OF LOAD BALANCING =============== 1261.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1261.94 PRESSURE: 392320 -288.623 189.89 -115.894 89.9619 -472.551 30.0752 -229.649 -93.9449 47.057 GPRESSURE: 392320 -291.437 90.6522 -103.345 61.857 -375.744 106.878 -212.013 17.7968 17.5068 PRESSAVG: 392320 -61.4447 47.5611 119.738 -61.2763 63.2543 176.358 -10.8487 65.1599 41.4769 GPRESSAVG: 392320 -63.8907 61.4487 122.103 -68.4524 70.7937 178.161 -10.4373 58.5753 35.4048 TIMING: 392320 CPU: 1248.87, 0.00318959/step Wall: 1248.87, 0.00318959/step, 0.0954042 hours remaining, 238.191406 MB of memory in use. ENERGY: 392320 3978.9407 20483.1614 14629.6110 246.7444 -203057.9437 3120.1715 126.0981 0.0000 51878.4975 -108594.7191 298.1464 -160473.2166 -108227.9299 298.9464 -238.0388 -216.5582 767021.3118 14.4288 14.1026 PRESSURE: 392360 -403.362 -46.6715 253.219 -129.714 76.2719 313.487 161.388 212.334 -350.558 GPRESSURE: 392360 -280.594 -96.7442 217.483 -101.952 7.96097 232.846 254.566 292.108 -315.742 PRESSAVG: 392360 -34.7814 83.6338 0.835236 -9.78594 60.8459 161.775 -96.0164 36.4752 -48.1435 GPRESSAVG: 392360 -35.51 76.274 2.53923 -9.78279 57.5202 163.128 -97.6454 47.0503 -44.6103 TIMING: 392360 CPU: 1249, 0.00313719/step Wall: 1249, 0.00313719/step, 0.0938019 hours remaining, 238.191406 MB of memory in use. ENERGY: 392360 3982.0455 20557.9522 14619.1367 247.5964 -203117.4336 3093.0909 119.0172 0.0000 51927.8723 -108570.7225 298.4302 -160498.5948 -108205.8578 298.8740 -225.8828 -196.1250 765605.9159 -7.3596 -7.5333 LDB: ============= START OF LOAD BALANCING ============== 1262.26 LDB: Largest compute 7015 load 0.031504 is 16.1% of average load 0.196170 LDB: Average compute 0.004388 is 2.2% of average load 0.196170 LDB: TIME 1262.26 LOAD: AVG 0.19617 MAX 0.2159 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.191 MB LDB: TIME 1262.26 LOAD: AVG 0.19617 MAX 0.2159 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.191 MB LDB: TIME 1262.26 LOAD: AVG 0.19617 MAX 0.2159 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.191 MB LDB: ============== END OF LOAD BALANCING =============== 1262.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1262.27 PRESSURE: 392400 266.336 129.713 -215.284 115.043 6.33388 -96.4522 -285.413 -105.757 -0.211074 GPRESSURE: 392400 290.235 121.966 -206.77 -8.05211 92.762 -176.11 -206.169 -96.5122 -40.8468 PRESSAVG: 392400 -4.19275 -11.8639 96.4478 -58.3516 -104.722 156.247 9.41352 102.601 -7.52691 GPRESSAVG: 392400 -0.779847 -13.2094 96.1648 -58.4252 -103.157 148.019 21.2859 98.9676 -12.7737 TIMING: 392400 CPU: 1249.14, 0.00343006/step Wall: 1249.14, 0.00343006/step, 0.102521 hours remaining, 238.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 392400 3985.8445 20507.9149 14614.4988 265.5478 -203273.4154 3186.7558 116.0995 0.0000 52005.0455 -108591.7087 298.8737 -160596.7542 -108232.5978 298.9772 90.8197 114.0500 764853.9784 -38.8138 -38.9034 PRESSURE: 392440 1.93137 -102.051 46.415 -94.9027 -82.0102 62.0975 29.5084 90.7835 192.102 GPRESSURE: 392440 86.3692 -112.091 43.9983 -165.677 -146.85 91.62 -33.4594 110.336 266.158 PRESSAVG: 392440 75.6203 -82.7078 89.2401 -82.5583 -45.646 27.3166 46.3385 37.7911 -3.25215 GPRESSAVG: 392440 77.67 -85.3019 90.0891 -87.2273 -49.5476 36.9412 36.6081 40.7961 -2.30221 TIMING: 392440 CPU: 1249.26, 0.00316046/step Wall: 1249.26, 0.00316046/step, 0.0944275 hours remaining, 238.574219 MB of memory in use. ENERGY: 392440 3956.0351 20305.5551 14622.5169 251.1608 -203154.1714 3201.6569 114.2195 0.0000 51991.3863 -108711.6407 298.7952 -160703.0270 -108347.7309 299.0219 37.3409 68.5590 765232.9882 8.9074 8.6067 PRESSURE: 392480 18.4045 103.759 -250.436 121.622 -112.594 4.97709 -199.416 24.9604 2.79796 GPRESSURE: 392480 26.1567 156.105 -255.43 227.388 -43.973 -6.33585 -188.973 80.0839 2.96876 PRESSAVG: 392480 43.8175 -19.649 -69.405 -4.67577 37.6093 85.0015 -46.9613 120.835 9.7847 GPRESSAVG: 392480 38.3762 -12.7753 -72.7414 4.82961 37.3107 71.5097 -51.4209 125.139 17.7463 TIMING: 392480 CPU: 1249.39, 0.00313451/step Wall: 1249.39, 0.00313451/step, 0.0936175 hours remaining, 238.574219 MB of memory in use. ENERGY: 392480 3983.9686 20399.4304 14721.4457 238.0396 -203314.2655 3111.6430 111.0136 0.0000 52147.4442 -108601.2804 299.6921 -160748.7246 -108235.6874 298.6887 -30.4639 -4.9492 765567.8146 30.4038 31.1444 PRESSURE: 392520 -387.188 26.1299 49.4407 60.826 199.56 208.58 45.6421 185.027 150.794 GPRESSURE: 392520 -316.33 -25.2702 4.06172 29.4442 211.651 118.118 102.191 322.425 150.095 PRESSAVG: 392520 -1.13727 -70.6122 3.84405 -48.9651 99.8484 15.4817 35.0898 -0.184149 25.211 GPRESSAVG: 392520 -5.05446 -70.0645 0.662407 -64.855 104.02 19.5904 28.4966 1.54476 23.7152 TIMING: 392520 CPU: 1249.51, 0.00313452/step Wall: 1249.51, 0.00313452/step, 0.0935829 hours remaining, 238.574219 MB of memory in use. ENERGY: 392520 3985.6089 20501.0668 14733.3490 260.3346 -203349.8331 3156.2357 118.7173 0.0000 52011.5259 -108582.9947 298.9110 -160594.5206 -108226.0694 299.3365 -12.2777 15.1387 765522.9463 41.3074 40.8935 PRESSURE: 392560 160.647 -132.509 170.645 -149.553 50.4588 124.19 173.958 89.1701 -281.504 GPRESSURE: 392560 97.5011 -138.866 155.79 -102.586 35.0976 123.866 143.602 19.3129 -126.62 PRESSAVG: 392560 -8.77584 -18.8508 -13.2739 -3.81857 28.685 65.1389 -21.4222 44.9961 8.08769 GPRESSAVG: 392560 -9.34666 -21.0445 -15.1054 6.94775 28.9553 70.7206 -9.46108 31.9484 8.91336 TIMING: 392560 CPU: 1249.64, 0.0031221/step Wall: 1249.64, 0.0031221/step, 0.0931773 hours remaining, 238.574219 MB of memory in use. ENERGY: 392560 3931.1755 20464.5038 14686.8130 273.2461 -202924.4874 2921.0664 122.0253 0.0000 51898.7647 -108626.8926 298.2629 -160525.6573 -108271.0610 299.0862 -23.4662 1.9930 766755.7384 9.3323 9.5073 PRESSURE: 392600 92.4954 26.4655 -56.8348 -29.1861 119.171 -149.26 -26.0099 -287.352 562.168 GPRESSURE: 392600 137.347 -7.60207 -20.2189 -126.12 173.447 -128.352 -93.1762 -54.895 525.794 PRESSAVG: 392600 3.59744 -47.3926 13.5603 -79.0137 50.7566 -13.2931 20.5794 -97.95 71.5198 GPRESSAVG: 392600 8.21877 -50.2866 17.5033 -73.8668 50.7903 -11.3326 18.5189 -82.6342 64.394 TIMING: 392600 CPU: 1249.76, 0.00311151/step Wall: 1249.76, 0.00311151/step, 0.0928267 hours remaining, 238.574219 MB of memory in use. ENERGY: 392600 4001.5300 20447.7735 14690.3668 231.5964 -203448.1724 3388.4042 118.8653 0.0000 51960.8304 -108608.8059 298.6196 -160569.6362 -108262.1995 298.6360 257.9449 278.8627 765770.9337 41.9580 41.1344 PRESSURE: 392640 -48.489 -40.379 -149.919 -123.182 -226.533 -130.644 -115.697 -303.401 -391.795 GPRESSURE: 392640 13.6432 34.8302 -270.385 -199.866 -231.141 -167.346 -20.2949 -205.764 -340.971 PRESSAVG: 392640 66.607 -36.4683 -32.3781 -112.232 -37.0603 -9.94489 9.16182 -177.201 35.2358 GPRESSAVG: 392640 69.9239 -38.4987 -27.634 -118.252 -44.1377 -17.2259 -0.189401 -192.98 41.1052 TIMING: 392640 CPU: 1249.89, 0.00309452/step Wall: 1249.89, 0.00309452/step, 0.0922855 hours remaining, 238.574219 MB of memory in use. ENERGY: 392640 4003.3920 20557.8088 14633.9693 244.3871 -203087.9964 3025.6159 116.8779 0.0000 51882.5443 -108623.4011 298.1697 -160505.9454 -108272.7577 299.3368 -222.2723 -186.1562 765766.2653 21.5941 22.2971 PRESSURE: 392680 72.8816 -132.355 181 -165.856 156.575 240.096 154.267 76.0054 -361.272 GPRESSURE: 392680 111.874 -191.403 176.707 -115.022 95.9188 240.873 118.523 65.0029 -275.9 PRESSAVG: 392680 42.5977 -46.3689 26.8442 -103.866 -165.125 53.0044 27.2404 -118.976 -50.5895 GPRESSAVG: 392680 40.3367 -32.1891 17.784 -105.263 -162.3 56.5866 32.8927 -102.911 -50.4744 TIMING: 392680 CPU: 1250.01, 0.00309851/step Wall: 1250.01, 0.00309851/step, 0.09237 hours remaining, 238.574219 MB of memory in use. ENERGY: 392680 3875.7565 20532.6734 14723.8088 243.9846 -202900.2284 2937.3647 109.4162 0.0000 51890.9313 -108586.2927 298.2179 -160477.2240 -108227.8235 299.0372 -43.9385 -22.7024 765184.0656 -57.7055 -57.4794 PRESSURE: 392720 -94.0476 -4.83708 -22.3358 15.8694 -189.714 -189.485 -38.9182 -266.028 80.366 GPRESSURE: 392720 -125.743 75.6659 51.2306 93.9627 -148.982 -260.011 -21.675 -255.856 170.464 PRESSAVG: 392720 -35.9034 0.913486 12.9449 -6.46759 -48.9326 53.1791 -9.65134 -81.0293 40.7322 GPRESSAVG: 392720 -36.3121 -12.7477 16.1901 2.81692 -47.4766 54.7798 -7.79283 -89.1913 39.3401 TIMING: 392720 CPU: 1250.13, 0.00310892/step Wall: 1250.13, 0.00310892/step, 0.0926458 hours remaining, 238.574219 MB of memory in use. ENERGY: 392720 3974.0516 20561.8882 14603.2916 246.7289 -203161.4043 3025.9415 112.6557 0.0000 52114.3363 -108522.5106 299.5018 -160636.8469 -108156.5870 298.9668 -67.7986 -34.7539 764710.4284 -14.7013 -14.8162 PRESSURE: 392760 -141.446 21.6462 -16.2992 70.206 -43.6893 16.1968 -33.2798 65.0942 19.7179 GPRESSURE: 392760 -63.5661 6.5737 -44.1352 150.762 -17.5423 -37.081 9.09395 184.337 -4.45769 PRESSAVG: 392760 -27.2239 -6.99558 -14.0899 27.3518 100.606 -169.669 -28.6744 -175.061 2.69824 GPRESSAVG: 392760 -26.3616 5.625 -15.8393 20.9782 99.8464 -167.569 -24.9526 -177.387 4.86404 TIMING: 392760 CPU: 1250.26, 0.00312214/step Wall: 1250.26, 0.00312214/step, 0.0930051 hours remaining, 238.574219 MB of memory in use. ENERGY: 392760 3964.3212 20539.7597 14624.5732 247.1210 -202921.2837 2785.9326 114.1708 0.0000 52176.2869 -108469.1184 299.8578 -160645.4053 -108115.3504 300.2072 -55.1393 -28.5220 765432.3540 25.3601 26.1163 PRESSURE: 392800 342.536 6.29074 281.664 53.7283 25.5979 -175.706 305.793 -175.212 124.32 GPRESSURE: 392800 384.013 -12.6002 246.83 -69.7326 61.1896 -255.039 203.21 -112.563 132.595 PRESSAVG: 392800 -88.0571 52.2996 32.4395 104.625 40.4858 -26.163 35.9622 -0.671096 -43.5881 GPRESSAVG: 392800 -82.0718 38.5637 35.4103 107.265 35.5766 -30.8027 32.0525 1.48686 -47.2085 TIMING: 392800 CPU: 1250.38, 0.00315115/step Wall: 1250.38, 0.00315115/step, 0.0938343 hours remaining, 238.574219 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: 392800 3990.1784 20455.4117 14572.8507 250.8299 -202868.4189 2936.1761 116.5397 0.0000 52119.5867 -108426.8457 299.5320 -160546.4323 -108059.5627 299.1004 164.1512 192.5990 765714.1371 -30.3865 -31.2346 PRESSURE: 392840 6.17938 -266.577 -60.108 -231.767 181.899 64.4581 -61.2311 39.5866 191.181 GPRESSURE: 392840 118.131 -235.258 -84.0793 -123.483 154.187 135.65 -104.895 8.95652 192.261 PRESSAVG: 392840 16.3392 -25.16 -82.0325 17.843 -48.5375 11.4341 -74.5271 -5.33599 0.984993 GPRESSAVG: 392840 9.81766 -20.7116 -85.5265 22.7354 -41.0794 13.1798 -66.339 -7.57466 1.13824 TIMING: 392840 CPU: 1250.51, 0.00311882/step Wall: 1250.51, 0.00311882/step, 0.0928368 hours remaining, 238.574219 MB of memory in use. ENERGY: 392840 3976.7960 20468.1297 14619.7624 256.4791 -203062.8583 3063.0923 122.6692 0.0000 52067.6278 -108488.3019 299.2334 -160555.9296 -108124.8548 298.2494 126.4199 154.8594 765680.5801 -10.4044 -10.0412 PRESSURE: 392880 13.4073 78.7507 231.293 87.4325 184.559 -164.251 181.038 -145.649 95.583 GPRESSURE: 392880 66.8841 165.926 197.314 -39.3764 211.657 -156.946 201.431 -64.5923 95.6579 PRESSAVG: 392880 -20.3093 -109.187 34.0962 -84.7314 62.0878 -96.67 7.04013 -88.8405 11.5373 GPRESSAVG: 392880 -23.0405 -105.308 41.5204 -98.7816 60.1796 -94.2338 -1.13151 -83.6371 15.2887 TIMING: 392880 CPU: 1250.63, 0.00307698/step Wall: 1250.63, 0.00307698/step, 0.0915572 hours remaining, 238.574219 MB of memory in use. ENERGY: 392880 4046.4165 20405.2626 14591.3644 231.5256 -203214.3119 3156.3588 121.9889 0.0000 52222.8395 -108438.5557 300.1254 -160661.3951 -108078.2275 299.3654 97.8497 124.7330 764690.6427 17.7720 17.4759 PRESSURE: 392920 -245.391 113.421 135.208 90.6994 -0.96805 226.529 41.416 235.693 -215.008 GPRESSURE: 392920 -224.796 -11.1689 54.5033 131.728 86.0834 302.744 -17.801 211.447 -244.548 PRESSAVG: 392920 27.8993 -12.9181 36.0092 -25.0925 54.3912 90.2663 -32.8598 98.4465 -53.9146 GPRESSAVG: 392920 30.3051 -2.49011 33.9198 -17.8555 52.5869 86.9859 -31.2628 88.0352 -55.4035 TIMING: 392920 CPU: 1250.76, 0.00312491/step Wall: 1250.76, 0.00312491/step, 0.0929487 hours remaining, 238.574219 MB of memory in use. ENERGY: 392920 4131.3913 20443.4838 14569.8963 261.6160 -203275.5340 3166.2682 108.3083 0.0000 52106.6809 -108487.8892 299.4578 -160594.5701 -108133.0296 299.8580 -153.7891 -127.7537 764457.6803 9.4586 9.1628 PRESSURE: 392960 -102.416 -68.3916 4.62579 -111.872 -220.666 -182.24 -99.644 -138.19 -373.029 GPRESSURE: 392960 -185.083 -87.1693 121.698 -105.148 -169.608 -84.224 -24.6832 -134.208 -261.353 PRESSAVG: 392960 14.9265 24.3837 110.825 -7.31947 -57.6406 9.58283 8.16253 34.2046 148.207 GPRESSAVG: 392960 10.7231 13.9384 111.943 -9.83373 -54.5201 18.2048 6.51098 42.4565 149.474 TIMING: 392960 CPU: 1250.88, 0.00313114/step Wall: 1250.88, 0.00313114/step, 0.0930991 hours remaining, 238.574219 MB of memory in use. ENERGY: 392960 4034.1794 20565.6568 14644.9141 259.8071 -203047.8376 3035.4197 111.6389 0.0000 51985.5351 -108410.6865 298.7616 -160396.2215 -108060.3215 299.5495 -232.0371 -205.3482 765000.7591 35.1644 35.2258 PRESSURE: 393000 230.551 -54.1346 227.042 -100.189 -110.933 -134.289 147.014 -65.583 -285.03 GPRESSURE: 393000 215.955 -174.396 206.738 31.4412 -66.6838 -119.673 131.269 -132.434 -219.913 PRESSAVG: 393000 91.6443 49.2648 48.4811 2.66023 -21.8047 -139.255 -49.3879 -77.9638 25.5037 GPRESSAVG: 393000 97.1147 43.1968 49.986 13.4881 -23.1363 -143.843 -39.9338 -79.6943 21.9497 TIMING: 393000 CPU: 1251.01, 0.00315717/step Wall: 1251.01, 0.00315717/step, 0.093838 hours remaining, 238.574219 MB of memory in use. ENERGY: 393000 3936.0681 20448.8188 14588.8245 249.4469 -202828.9881 2844.8059 114.5004 0.0000 52165.2430 -108481.2803 299.7944 -160646.5233 -108113.6045 299.3306 -55.1375 -23.5476 764622.4140 31.7811 31.9760 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 -190.146 -212.042 347.705 -259.468 259.618 -44.1476 288.059 -22.8258 214.785 GPRESSURE: 393040 -118.74 -150.352 277.672 -262.429 298.068 -117.617 352.504 -23.1598 198.55 PRESSAVG: 393040 -66.4354 -30.1832 120.632 -80.6568 -15.7113 -118.267 52.6025 -70.8041 -61.6703 GPRESSAVG: 393040 -68.298 -28.5578 124.835 -90.6893 -17.7105 -119.08 33.0754 -74.9434 -58.4864 TIMING: 393040 CPU: 1251.18, 0.00419854/step Wall: 1251.18, 0.00419854/step, 0.124743 hours remaining, 238.574219 MB of memory in use. ENERGY: 393040 3993.2815 20544.9597 14705.7759 236.4091 -203209.2087 2898.3729 118.5586 0.0000 52067.1356 -108644.7154 299.2305 -160711.8509 -108274.9139 298.8861 94.7525 125.9594 763457.5359 -47.9390 -48.1650 PRESSURE: 393080 27.1236 34.8668 -37.7472 -6.16994 -55.7472 227.51 -53.6276 221.117 438.334 GPRESSURE: 393080 38.3117 1.87315 -36.7529 31.9641 -63.8441 125.185 -38.2942 25.9063 499.787 PRESSAVG: 393080 -0.868867 -69.4871 74.7893 -113.293 -2.43592 -61.9894 37.1032 -51.7448 54.9046 GPRESSAVG: 393080 -4.34015 -61.641 68.8421 -112.407 2.78406 -67.003 48.9916 -51.9444 50.2742 TIMING: 393080 CPU: 1251.3, 0.00313786/step Wall: 1251.3, 0.00313786/step, 0.0931945 hours remaining, 238.574219 MB of memory in use. ENERGY: 393080 4010.2036 20387.1409 14631.4690 236.8120 -202925.7430 2966.5345 115.6956 0.0000 52034.2048 -108543.6826 299.0413 -160577.8875 -108188.5905 299.1982 136.5701 158.0850 763944.6121 17.1999 16.2394 PRESSURE: 393120 -180.164 -96.7812 -53.6893 -53.7794 -25.5115 9.21005 -26.6463 -31.8478 -83.006 GPRESSURE: 393120 -124.855 -159.325 -20.4632 -61.4935 78.5003 62.5338 65.2324 39.3189 -150.209 PRESSAVG: 393120 4.68369 -20.6951 28.3444 -28.3353 15.2428 -41.8503 33.4743 -59.7118 -29.9815 GPRESSAVG: 393120 1.13166 -29.9411 29.3329 -25.1312 16.7193 -44.2257 29.3165 -48.4897 -26.4185 TIMING: 393120 CPU: 1251.43, 0.00314854/step Wall: 1251.43, 0.00314854/step, 0.0934766 hours remaining, 238.574219 MB of memory in use. ENERGY: 393120 4017.1148 20530.5943 14660.8830 244.4228 -202898.9501 2955.8201 109.4465 0.0000 51882.6502 -108498.0184 298.1703 -160380.6686 -108141.1507 300.0042 -96.2270 -65.5215 764523.6930 -3.3516 -2.8559 PRESSURE: 393160 -68.6697 -402.467 -21.4113 -275.887 128.341 -46.132 12.6064 -102.166 -163.825 GPRESSURE: 393160 4.7053 -347.91 -50.0093 -344.625 105.13 -82.3373 -62.2566 5.69487 -136.146 PRESSAVG: 393160 47.5973 -125.604 6.1188 -36.5848 11.6634 29.944 44.4272 -24.8219 27.6255 GPRESSAVG: 393160 49.6252 -118.215 -1.70342 -38.0933 14.5226 42.9092 52.7871 -34.9867 19.4722 TIMING: 393160 CPU: 1251.55, 0.00312689/step Wall: 1251.55, 0.00312689/step, 0.0927992 hours remaining, 238.574219 MB of memory in use. ENERGY: 393160 3948.1746 20397.1839 14674.7887 253.0920 -203011.3585 2898.9276 120.6359 0.0000 52147.7070 -108570.8489 299.6936 -160718.5559 -108198.2610 299.0914 -34.7179 -8.7703 763903.7405 28.9621 27.8733 PRESSURE: 393200 -62.0902 -39.5595 -51.0529 128.584 -58.6385 196.833 -35.745 118.657 275.964 GPRESSURE: 393200 -20.0298 46.2652 -109.348 120.292 -37.8756 200.064 -172.236 159.954 301.829 PRESSAVG: 393200 -10.641 -195.071 -64.2049 -33.1724 79.428 69.6904 -42.1906 2.91954 2.43256 GPRESSAVG: 393200 -13.7716 -201.456 -57.3629 -36.735 72.5466 60.3348 -51.6582 4.69137 11.1943 TIMING: 393200 CPU: 1251.68, 0.00312114/step Wall: 1251.68, 0.00312114/step, 0.0925939 hours remaining, 238.574219 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: 393200 3921.9651 20473.7436 14603.9678 257.4989 -202871.7259 2968.5612 123.7846 0.0000 51877.7478 -108644.4569 298.1421 -160522.2047 -108286.3333 298.4456 51.7453 81.3080 764634.4614 23.7399 23.3231 PRESSURE: 393240 55.8364 -154.518 -194.529 -75.6162 -144.793 61.9361 -179.949 52.4439 -80.4133 GPRESSURE: 393240 131.712 -153.024 -149.534 -10.8182 -133.881 -54.9204 -199.101 40.6971 -106.368 PRESSAVG: 393240 -28.7345 -89.73 -70.3317 31.9741 -99.0287 32.3292 -61.3855 -20.7967 59.0553 GPRESSAVG: 393240 -26.7526 -83.4221 -67.7194 40.0399 -92.8388 38.4749 -62.2451 -18.1122 51.0368 TIMING: 393240 CPU: 1251.8, 0.00313042/step Wall: 1251.8, 0.00313041/step, 0.0928342 hours remaining, 238.574219 MB of memory in use. ENERGY: 393240 3970.1490 20501.9287 14666.6997 250.1434 -202797.6781 2731.6278 113.5852 0.0000 51898.9831 -108664.5614 298.2642 -160563.5445 -108303.2489 298.5581 -56.4568 -36.1793 765486.7852 -22.9026 -22.8515 PRESSURE: 393280 -152.841 149.498 -57.0314 164.176 -129.437 2.69611 7.45712 -6.62768 144.957 GPRESSURE: 393280 -92.5658 160.242 -25.4542 271.177 -98.3036 7.17136 5.35011 38.3621 135.306 PRESSAVG: 393280 69.2706 -48.0036 -23.6236 -4.81256 3.48443 -26.9999 19.6182 -8.13304 -23.6031 GPRESSAVG: 393280 73.0532 -55.6705 -28.3753 -0.900712 0.438142 -30.7076 24.7918 -20.9908 -23.7788 TIMING: 393280 CPU: 1251.93, 0.0031201/step Wall: 1251.93, 0.0031201/step, 0.0924937 hours remaining, 238.574219 MB of memory in use. ENERGY: 393280 4015.5040 20223.6152 14738.9322 245.4271 -202866.1462 2973.1313 115.6561 0.0000 52052.7380 -108501.1423 299.1478 -160553.8803 -108127.6866 298.4956 -45.7733 -18.5213 764456.2418 16.3840 16.5708 PRESSURE: 393320 -258.981 -52.5608 -48.0397 -28.4004 -359.995 -69.262 -28.1562 -88.3273 -749.364 GPRESSURE: 393320 -327.58 -89.2284 49.5 -175.323 -335.269 -156.389 -11.0665 19.1587 -628.219 PRESSAVG: 393320 92.7396 -51.0039 19.1314 -37.7049 16.6461 82.1829 75.849 57.5632 -11.3287 GPRESSAVG: 393320 94.6837 -47.8352 27.2039 -40.914 12.0208 80.7068 74.6434 60.0393 -8.80697 TIMING: 393320 CPU: 1252.05, 0.00310871/step Wall: 1252.05, 0.00310871/step, 0.0921215 hours remaining, 238.574219 MB of memory in use. ENERGY: 393320 4064.8842 20361.0268 14632.9678 239.1995 -202662.8975 2535.5858 123.1528 0.0000 52129.7912 -108576.2893 299.5906 -160706.0806 -108217.5737 298.8587 -456.1132 -430.3561 764343.6589 32.6857 32.6325 PRESSURE: 393360 -334.859 31.6503 150.75 18.2925 234.292 75.0669 103.403 101.513 216.629 GPRESSURE: 393360 -296.267 80.344 104.419 58.1488 335.655 3.3494 36.0678 107.539 160.555 PRESSAVG: 393360 55.2262 -18.2838 -43.5819 -11.5244 -40.7143 -57.782 -65.4613 -53.5887 -1.1435 GPRESSAVG: 393360 47.2844 -24.745 -50.7449 -15.8344 -33.7356 -59.2131 -65.6273 -40.4975 -1.37576 TIMING: 393360 CPU: 1252.18, 0.00312425/step Wall: 1252.18, 0.00312425/step, 0.0925473 hours remaining, 238.812500 MB of memory in use. ENERGY: 393360 3954.8906 20598.5783 14695.8518 241.1304 -202688.8228 2751.9080 122.8065 0.0000 51882.2196 -108441.4375 298.1678 -160323.6571 -108084.8466 298.3821 38.6872 66.6477 763520.1113 4.4561 4.0577 PRESSURE: 393400 -138.711 174.883 245.26 127.712 236.689 -146.067 152.251 -101.811 -165.349 GPRESSURE: 393400 61.2583 122.994 121.24 107.998 167.486 -169.229 157.765 -125.498 -223.544 PRESSAVG: 393400 -34.2389 90.9582 86.2424 54.8558 128.814 -47.6961 10.4308 -5.49922 -16.3566 GPRESSAVG: 393400 -28.0106 96.6529 79.7093 58.4181 124.189 -47.2446 17.3488 -4.97901 -16.3548 TIMING: 393400 CPU: 1252.3, 0.00311761/step Wall: 1252.3, 0.00311762/step, 0.0923161 hours remaining, 238.812500 MB of memory in use. ENERGY: 393400 3954.9326 20388.9984 14778.7554 234.7241 -203022.3458 2910.5738 116.0027 0.0000 52191.6201 -108446.7388 299.9460 -160638.3589 -108083.4916 299.7038 -22.4572 1.7334 764069.1629 26.0727 26.6077 PRESSURE: 393440 122.782 81.031 -43.6014 -43.5687 -50.5708 6.20845 -91.5391 -26.8762 -152.347 GPRESSURE: 393440 3.96703 50.8591 -4.03565 65.0801 19.0122 26.3472 -43.1983 -55.4328 -22.3984 PRESSAVG: 393440 -24.2603 69.024 164.538 -19.8164 -3.04418 8.21472 88.3359 13.5058 -12.2109 GPRESSAVG: 393440 -23.9406 71.7729 166.756 -26.9567 -3.27289 12.4583 92.119 -0.242398 -11.9213 TIMING: 393440 CPU: 1252.43, 0.00311245/step Wall: 1252.43, 0.00311244/step, 0.0921283 hours remaining, 238.812500 MB of memory in use. ENERGY: 393440 4006.2550 20475.9916 14655.5817 247.8226 -203286.3365 3122.7311 110.8840 0.0000 52089.5320 -108577.5385 299.3593 -160667.0706 -108232.6592 299.6358 -26.7119 0.1936 764667.3447 -13.1718 -13.0449 PRESSURE: 393480 -118.926 141.764 -80.2335 14.3664 -291.633 181.453 -20.8992 146.941 340.625 GPRESSURE: 393480 10.9981 105.362 -30.808 -60.0753 -226.744 158.885 -55.2415 193.208 225.644 PRESSAVG: 393480 14.9795 103.872 -72.3359 -28.7596 22.1182 1.25861 -66.9547 -40.5031 -22.2975 GPRESSAVG: 393480 11.7091 97.8471 -67.698 -23.1539 27.2153 -0.305066 -75.7147 -30.1691 -24.9756 TIMING: 393480 CPU: 1252.55, 0.00313028/step Wall: 1252.55, 0.00313029/step, 0.0926217 hours remaining, 238.812500 MB of memory in use. ENERGY: 393480 3932.8660 20442.6199 14639.0385 250.8632 -203397.6909 3315.5050 111.6090 0.0000 52077.1781 -108628.0113 299.2883 -160705.1893 -108261.7257 299.1947 -23.3115 3.2994 764951.2051 4.9334 4.6496 PRESSURE: 393520 64.1318 86.2238 -36.8277 53.408 70.0466 -89.8341 27.6393 -141.771 -141.467 GPRESSURE: 393520 140.985 84.3083 -24.6661 141.532 153.269 -52.5021 2.84565 -49.3098 -202.694 PRESSAVG: 393520 26.1785 48.8594 -26.0661 -37.7785 71.1707 6.64475 44.4542 -30.7313 3.09138 GPRESSAVG: 393520 30.3496 49.2717 -20.9695 -46.427 65.3632 7.67494 34.8315 -34.8124 7.02051 TIMING: 393520 CPU: 1252.68, 0.00315415/step Wall: 1252.68, 0.00315415/step, 0.0932927 hours remaining, 238.812500 MB of memory in use. ENERGY: 393520 4012.2995 20392.9539 14699.7839 241.4045 -203514.3878 3365.5503 109.1456 0.0000 51950.4250 -108742.8250 298.5598 -160693.2501 -108380.8080 298.9538 -2.4296 30.5198 763732.3280 33.4802 34.2445 PRESSURE: 393560 -60.3575 152.594 149.503 217.268 207.077 308.294 232.854 290.018 281.005 GPRESSURE: 393560 68.3573 203.112 162.829 60.3122 210.799 284.932 249.939 76.0026 219.893 PRESSAVG: 393560 48.3464 37.8347 22.1877 65.5286 -2.0603 104.036 94.7532 49.8775 -13.4013 GPRESSAVG: 393560 43.5698 30.8025 19.433 77.3247 7.10629 104.875 94.2594 51.1295 -19.004 TIMING: 393560 CPU: 1252.8, 0.00312974/step Wall: 1252.8, 0.00312974/step, 0.0925359 hours remaining, 238.812500 MB of memory in use. ENERGY: 393560 3964.1630 20329.0792 14670.7668 265.5125 -202806.6121 2794.4710 114.1369 0.0000 51975.4311 -108693.0515 298.7035 -160668.4826 -108344.1935 298.1366 142.5746 166.3499 764667.2311 10.9616 10.5574 PRESSURE: 393600 -9.04154 31.4581 -384.671 114.908 204.544 -224.763 -285.087 -126.645 416.051 GPRESSURE: 393600 34.9191 -27.3904 -371.88 193.621 220.531 -209.439 -139.47 -192.943 447.927 PRESSAVG: 393600 -7.43023 -28.1375 34.7901 56.7081 35.2762 4.27172 123.477 60.1916 -52.1726 GPRESSAVG: 393600 0.26305 -13.609 27.9153 46.4836 28.8504 6.88599 135.484 53.1226 -51.0077 TIMING: 393600 CPU: 1252.93, 0.00311042/step Wall: 1252.93, 0.00311042/step, 0.0919302 hours remaining, 238.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 393600 3942.9169 20471.0213 14700.4408 268.3763 -202954.1685 2840.1604 119.9675 0.0000 51829.1912 -108782.0941 297.8631 -160611.2853 -108426.1288 298.7487 203.8512 234.4591 764654.1117 -8.1089 -7.2981 PRESSURE: 393640 5.06887 -29.404 -165.454 25.3402 -290.96 329.272 -37.3104 379.244 15.5243 GPRESSURE: 393640 51.4362 37.0443 -203.505 -23.721 -255.663 381.059 -16.3443 352.41 19.3851 PRESSAVG: 393640 20.0201 -22.598 -51.3809 45.8719 -40.651 67.6347 62.3981 141.132 7.25119 GPRESSAVG: 393640 10.5533 -19.0768 -50.3445 42.7844 -38.3809 68.1974 53.3607 149.159 15.1158 TIMING: 393640 CPU: 1253.05, 0.00310807/step Wall: 1253.05, 0.00310807/step, 0.0918263 hours remaining, 238.812500 MB of memory in use. ENERGY: 393640 3896.4914 20407.0728 14610.9345 253.0752 -203200.6653 2922.7384 107.9350 0.0000 52084.6676 -108917.7504 299.3313 -161002.4180 -108548.6555 298.5315 -90.1222 -61.6139 764411.7435 -4.4599 -4.2373 PRESSURE: 393680 17.0865 -218.537 -150.095 -217.808 -34.7558 -79.4629 -82.748 -80.3171 21.5151 GPRESSURE: 393680 100.412 -43.9567 -118.437 -140.624 -29.1019 -79.4822 -139.84 -43.3124 0.58925 PRESSAVG: 393680 -42.8687 -42.2771 -65.6994 -13.8404 7.08526 200.613 23.8761 221.886 101.92 GPRESSAVG: 393680 -35.7742 -49.4707 -60.7923 -1.8562 6.15918 198.18 12.1097 229.755 94.3766 TIMING: 393680 CPU: 1253.18, 0.0031115/step Wall: 1253.18, 0.0031115/step, 0.091893 hours remaining, 238.812500 MB of memory in use. ENERGY: 393680 3965.9090 20455.4949 14657.0928 254.4376 -203354.4808 3056.9875 122.6210 0.0000 51915.4351 -108926.5029 298.3587 -160841.9381 -108563.6989 298.5827 1.2819 23.9666 764173.4429 22.0455 21.5872 PRESSURE: 393720 -169.252 24.6244 -101.779 22.4897 39.0495 66.4459 -36.0239 14.2049 186.557 GPRESSURE: 393720 -62.9444 52.2735 -131.922 -113.102 32.1926 85.1899 -29.111 -226.466 167.44 PRESSAVG: 393720 54.2297 -22.8089 -147.542 -27.9541 -96.4847 -2.44057 -71.1719 -28.1191 -42.5803 GPRESSAVG: 393720 50.9009 -22.2484 -152.651 -35.1038 -89.3651 -13.2493 -61.4611 -36.8541 -45.4775 TIMING: 393720 CPU: 1253.3, 0.00310585/step Wall: 1253.3, 0.00310585/step, 0.0916917 hours remaining, 238.812500 MB of memory in use. ENERGY: 393720 3953.2837 20446.5448 14713.9568 239.3965 -203159.7855 2873.4509 115.9829 0.0000 51955.5009 -108861.6691 298.5890 -160817.1700 -108511.3486 298.3683 18.7851 45.5627 765115.6541 -28.2784 -27.9806 PRESSURE: 393760 144.583 -32.425 11.0973 -66.279 -492.883 176.281 19.6375 116.105 69.8325 GPRESSURE: 393760 149.997 -44.8575 -31.5563 -151.397 -405.637 224.387 17.4986 60.0506 51.9288 PRESSAVG: 393760 -13.004 9.0578 -43.7252 -8.72272 -81.3577 30.8602 -17.2336 -22.4568 -40.5471 GPRESSAVG: 393760 -10.6581 9.2932 -46.3344 -11.9453 -86.6708 42.0903 -13.1528 -36.5161 -37.4513 TIMING: 393760 CPU: 1253.43, 0.00312221/step Wall: 1253.43, 0.00312221/step, 0.0921398 hours remaining, 238.812500 MB of memory in use. ENERGY: 393760 3895.1776 20470.8834 14684.6264 263.4016 -203311.4360 3004.1698 119.3801 0.0000 52097.3521 -108776.4449 299.4042 -160873.7970 -108414.1395 298.7485 -92.8225 -67.9036 764763.8103 -44.9696 -44.9267 PRESSURE: 393800 -375.962 20.458 -52.062 -11.3827 -139.086 123.968 -65.5878 45.2211 -481.329 GPRESSURE: 393800 -309.393 86.2947 60.2745 -62.8971 -164.292 70.2528 -149.245 27.4878 -445.848 PRESSAVG: 393800 -135.33 71.1086 -26.716 39.2363 65.7123 41.1744 -38.7318 -33.3627 -10.9397 GPRESSAVG: 393800 -138.743 71.211 -20.5169 43.463 69.8296 40.5735 -42.4337 -12.7285 -10.3624 TIMING: 393800 CPU: 1253.55, 0.00312417/step Wall: 1253.55, 0.00312417/step, 0.0921631 hours remaining, 238.812500 MB of memory in use. ENERGY: 393800 3935.3487 20471.3577 14757.5085 252.1336 -203138.4505 2734.2877 118.2936 0.0000 52115.2798 -108754.2409 299.5072 -160869.5206 -108399.7697 299.2905 -332.1257 -306.5108 763642.7699 -26.8524 -26.4252 PRESSURE: 393840 -521.965 52.5018 286.9 21.1831 -110.116 -58.6721 266.273 -167.247 140.777 GPRESSURE: 393840 -404.502 -37.3053 347.929 53.8462 -108.83 -70.2641 179.2 -125.565 91.7419 PRESSAVG: 393840 15.9897 -10.0527 89.2446 -47.5716 20.102 -106.129 78.6431 -198.285 -27.4071 GPRESSAVG: 393840 15.7663 -5.53331 85.2683 -43.2327 19.1839 -108.793 75.1929 -197.652 -27.6988 TIMING: 393840 CPU: 1253.68, 0.00313604/step Wall: 1253.68, 0.00313604/step, 0.0924782 hours remaining, 238.812500 MB of memory in use. ENERGY: 393840 4060.7550 20325.1096 14729.7552 245.2769 -203113.7542 2889.4486 125.4557 0.0000 51921.1040 -108816.8491 298.3913 -160737.9531 -108457.7368 298.7244 -163.7680 -140.5302 763993.3626 2.8949 2.4171 PRESSURE: 393880 11.3544 -1.35673 175.083 -3.40354 -145.937 52.9824 61.7498 -29.6626 -262.64 GPRESSURE: 393880 46.1255 12.5595 267.417 -44.0987 -132.756 -45.3143 93.1484 0.758881 -232.426 PRESSAVG: 393880 -58.4998 21.4795 164.271 -1.51037 19.7886 19.746 102.633 -77.1842 45.4894 GPRESSAVG: 393880 -51.0334 14.2241 165.909 -2.14109 11.5506 23.1211 119.483 -97.2429 47.1443 TIMING: 393880 CPU: 1253.8, 0.00312651/step Wall: 1253.8, 0.00312651/step, 0.0921626 hours remaining, 238.812500 MB of memory in use. ENERGY: 393880 3932.3669 20455.1870 14707.5819 250.3022 -203157.3246 2719.2306 116.5508 0.0000 52134.7903 -108841.3150 299.6194 -160976.1053 -108479.1857 298.8490 -132.4075 -106.3523 764258.0836 2.2594 2.5538 PRESSURE: 393920 113.212 -36.9183 241.904 0.42749 17.7621 -179.325 104.407 -221.527 -212.069 GPRESSURE: 393920 129.529 59.7671 228.672 -117.889 29.5977 -104.782 24.5187 -128.397 -164.861 PRESSAVG: 393920 26.8892 -109.251 336.564 -89.3463 -17.2654 45.1812 203.252 -23.0392 -70.6378 GPRESSAVG: 393920 20.0476 -107.383 335.411 -92.8625 -11.1509 44.9428 195.998 -8.21167 -68.4506 TIMING: 393920 CPU: 1253.93, 0.0031197/step Wall: 1253.93, 0.0031197/step, 0.0919271 hours remaining, 238.812500 MB of memory in use. ENERGY: 393920 3937.0441 20512.1854 14711.5013 236.7345 -202988.1179 2831.6325 118.3662 0.0000 51805.0711 -108835.5827 297.7245 -160640.6538 -108477.5367 298.2304 -27.0316 -1.9114 764502.8340 -20.3380 -19.8513 PRESSURE: 393960 -147.719 -70.0029 237.311 -44.4248 173.6 161.512 108.145 158.923 30.1747 GPRESSURE: 393960 -27.541 -33.1494 237.23 -61.2035 121.71 139.944 37.4456 108.94 47.2017 PRESSAVG: 393960 -33.5717 -59.0408 245.606 -28.1968 92.6925 -26.6998 103.07 -40.3673 29.6585 GPRESSAVG: 393960 -31.6323 -59.1958 242.051 -23.2656 90.7617 -26.5714 98.8468 -30.9516 29.5078 TIMING: 393960 CPU: 1254.05, 0.00311639/step Wall: 1254.05, 0.00311639/step, 0.0917951 hours remaining, 238.812500 MB of memory in use. ENERGY: 393960 3941.8698 20447.7889 14672.4467 257.7274 -203209.3641 2934.5924 121.4336 0.0000 52128.4557 -108705.0496 299.5830 -160833.5053 -108324.8244 299.1850 18.6850 47.1236 764541.1627 29.5931 29.5457 PRESSURE: 394000 102.567 52.6935 -96.5699 94.8675 -348.165 -153.666 -166.796 -118.472 81.6512 GPRESSURE: 394000 38.7495 -50.9199 -150.914 137.393 -160.592 -168.248 -132.04 -156.656 57.8503 PRESSAVG: 394000 -14.1366 -75.8829 99.6823 -36.7333 -122.44 -36.5918 -8.458 -30.2934 -54.1317 GPRESSAVG: 394000 -25.8995 -71.3654 100.743 -42.3535 -111.937 -36.4323 -0.50829 -33.884 -52.4341 TIMING: 394000 CPU: 1254.18, 0.00318641/step Wall: 1254.18, 0.00318641/step, 0.093822 hours remaining, 238.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394000 3962.5685 20316.6185 14680.2273 247.4060 -203041.5031 2913.2228 121.6543 0.0000 52075.0470 -108724.7588 299.2760 -160799.8058 -108359.6583 299.1083 -54.6489 -21.3306 764379.6969 -63.5694 -63.4234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 394000 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: 394040 67.8494 -65.415 7.23719 29.2514 -39.3444 -94.7725 -40.1544 -54.8773 334.491 GPRESSURE: 394040 174.307 -36.9853 -7.95436 52.065 16.2436 -99.4406 18.8831 -148.497 252.917 PRESSAVG: 394040 -20.9521 -74.9021 135.209 -9.02476 0.325732 -27.8051 82.897 11.6939 11.2739 GPRESSAVG: 394040 -3.87619 -78.6803 136.21 -7.23612 -8.11267 -26.5469 77.8088 1.20004 2.08072 TIMING: 394040 CPU: 1254.36, 0.00446645/step Wall: 1254.36, 0.00446644/step, 0.131462 hours remaining, 238.937500 MB of memory in use. ENERGY: 394040 3947.4709 20398.8129 14730.6168 249.8166 -203232.6956 3124.9121 116.5893 0.0000 51834.4278 -108830.0492 297.8932 -160664.4770 -108469.5472 298.3563 120.9986 147.8225 764564.9252 -3.1175 -3.3027 PRESSURE: 394080 105.118 -366.82 -47.9034 -246.919 -354.017 -93.6304 -70.2603 -81.4431 -314.434 GPRESSURE: 394080 86.1166 -317.479 102.53 -333.75 -303.664 -147.722 -60.0011 82.4027 -255.52 PRESSAVG: 394080 82.1172 -146.729 -66.7734 -36.1534 -96.8997 79.1168 -98.5037 118.314 24.0988 GPRESSAVG: 394080 75.4099 -147.149 -56.2815 -37.1592 -100.739 68.2294 -102.435 128.5 35.0302 TIMING: 394080 CPU: 1254.48, 0.00309887/step Wall: 1254.48, 0.00309886/step, 0.0911752 hours remaining, 238.937500 MB of memory in use. ENERGY: 394080 3980.2771 20509.4004 14705.2669 249.9812 -203402.5261 3081.6471 109.9529 0.0000 51897.7740 -108868.2264 298.2572 -160766.0004 -108516.5960 298.4089 -187.7776 -157.6890 764604.5584 3.1054 3.2337 PRESSURE: 394120 -30.3699 -69.4461 48.6431 29.4881 -86.593 77.6754 41.3855 18.6859 216.627 GPRESSURE: 394120 20.0881 -16.7921 117.543 2.19385 -80.9353 39.4122 -79.5773 -111.02 230.417 PRESSAVG: 394120 -26.8468 -134.173 89.0441 -14.4992 -61.9179 -18.5327 67.7544 -54.3408 -51.3906 GPRESSAVG: 394120 -25.4205 -133.924 86.4353 -16.7054 -59.3079 -17.8448 69.6234 -55.0851 -56.2074 TIMING: 394120 CPU: 1254.61, 0.00313283/step Wall: 1254.61, 0.00313285/step, 0.0921405 hours remaining, 238.937500 MB of memory in use. ENERGY: 394120 4033.7256 20447.8602 14672.3807 248.4697 -203198.8982 3039.8039 111.0788 0.0000 51771.5835 -108873.9958 297.5320 -160645.5793 -108511.7684 298.8902 33.2214 56.5231 766486.1508 -46.7184 -46.9786 PRESSURE: 394160 68.1735 -89.1086 -103.343 -18.6338 43.5458 55.6895 -77.4972 -42.4157 376.65 GPRESSURE: 394160 122.316 -83.7944 -22.2297 6.14494 83.0177 29.364 -13.0868 -112.641 380.322 PRESSAVG: 394160 75.1237 -136.208 -64.5438 -51.6873 -160.23 34.2733 -42.206 -44.0667 -4.10128 GPRESSAVG: 394160 72.9443 -134.719 -70.8095 -43.0193 -160.173 45.0523 -39.5074 -56.7117 -1.44284 TIMING: 394160 CPU: 1254.73, 0.00312209/step Wall: 1254.73, 0.00312209/step, 0.0917896 hours remaining, 238.937500 MB of memory in use. ENERGY: 394160 3959.0826 20418.2910 14728.6495 248.6387 -203546.2545 3224.3306 114.8809 0.0000 52067.8900 -108784.4913 299.2349 -160852.3813 -108423.0782 298.1614 162.7899 195.2186 765485.8383 -29.7357 -29.5572 PRESSURE: 394200 65.1891 -128.442 19.9106 -126.9 70.0195 3.34631 13.2839 -53.8621 218.876 GPRESSURE: 394200 43.3529 -127.455 65.4575 -136.815 147.008 -95.4694 -55.1008 64.6244 242.45 PRESSAVG: 394200 -22.1289 -13.7979 -83.3628 18.584 3.76361 87.692 -76.3362 6.1037 51.8413 GPRESSAVG: 394200 -21.8234 -13.3015 -84.1085 12.8424 7.06487 84.6828 -65.6537 13.494 47.1465 TIMING: 394200 CPU: 1254.86, 0.00311648/step Wall: 1254.86, 0.00311648/step, 0.0915898 hours remaining, 238.937500 MB of memory in use. ENERGY: 394200 3963.7250 20473.8078 14675.5594 253.4586 -203222.0633 3033.4722 115.9913 0.0000 51899.8322 -108806.2169 298.2690 -160706.0491 -108451.9538 298.8142 118.0283 144.2701 766078.1899 11.1587 10.7960 PRESSURE: 394240 -79.8125 -269.588 -20.6896 -294.517 111.316 -170.963 -78.0523 -188.536 -24.2773 GPRESSURE: 394240 37.9107 -188.509 -14.0602 -108.655 46.8483 -203.831 -138.645 -129.584 -2.13733 PRESSAVG: 394240 -18.2994 -64.0693 65.0763 -76.6113 31.6257 61.0748 24.9245 27.3172 -41.4374 GPRESSAVG: 394240 -14.5985 -59.8379 68.704 -75.7555 20.7144 54.1019 8.26616 29.9498 -34.0385 TIMING: 394240 CPU: 1254.98, 0.00314005/step Wall: 1254.98, 0.00314005/step, 0.0922478 hours remaining, 238.937500 MB of memory in use. ENERGY: 394240 4037.0250 20372.2321 14641.6974 243.9533 -203699.3671 3191.0895 116.9056 0.0000 52228.4118 -108868.0523 300.1574 -161096.4642 -108506.4457 299.3956 2.4086 27.5405 766364.6751 -9.3703 -9.3075 PRESSURE: 394280 -227.986 138.714 115.082 103.535 282.92 14.5456 96.7469 86.7229 47.1594 GPRESSURE: 394280 -132.153 169.508 153.622 58.4482 226.106 -71.51 31.0795 112.32 82.4623 PRESSAVG: 394280 4.66193 -99.8869 87.398 -135.454 -7.67429 14.9108 54.2173 38.4416 17.989 GPRESSAVG: 394280 -2.78326 -102.12 82.9857 -142.614 5.65486 14.8267 54.1684 33.7859 13.4472 TIMING: 394280 CPU: 1255.11, 0.00312046/step Wall: 1255.11, 0.00312046/step, 0.0916376 hours remaining, 238.937500 MB of memory in use. ENERGY: 394280 3960.3226 20587.7384 14606.3404 244.4571 -203468.9043 3130.6264 117.6600 0.0000 51865.9068 -108955.8526 298.0741 -160821.7594 -108598.5869 298.9781 34.0313 58.8054 766092.8348 4.9922 5.4396 PRESSURE: 394320 19.2301 18.7242 -23.0948 7.8054 117.949 -54.8305 -12.273 73.8392 52.2335 GPRESSURE: 394320 124.728 13.3499 17.7479 16.7936 153.57 -72.8519 -113.249 28.0758 -1.43199 PRESSAVG: 394320 -131.899 -40.3845 -41.6778 -59.5498 32.1032 -81.823 -48.2817 27.3295 -40.0993 GPRESSAVG: 394320 -122.475 -37.8968 -39.4347 -54.4757 23.5586 -76.8192 -45.5766 17.7255 -41.2613 TIMING: 394320 CPU: 1255.23, 0.00311953/step Wall: 1255.23, 0.00311953/step, 0.0915756 hours remaining, 238.937500 MB of memory in use. ENERGY: 394320 3955.9025 20348.4933 14659.1918 238.3359 -203257.7003 3066.3565 118.0862 0.0000 51939.0756 -108932.2585 298.4946 -160871.3341 -108560.0700 298.2577 63.1374 92.2888 766073.9942 -46.6318 -46.7260 PRESSURE: 394360 35.8402 102.115 101.09 154.656 25.7065 17.9602 121.663 84.8614 -177.611 GPRESSURE: 394360 50.6106 16.7198 112.895 61.1118 25.7068 109.114 112.915 81.6632 -123.259 PRESSAVG: 394360 24.2437 -63.9015 36.5702 -46.3964 -31.1549 -119.747 48.4541 -15.5451 53.3839 GPRESSAVG: 394360 20.8351 -64.4707 34.664 -54.3872 -32.218 -119.886 50.9142 -7.64206 57.5489 TIMING: 394360 CPU: 1255.36, 0.00313795/step Wall: 1255.36, 0.00313795/step, 0.0920813 hours remaining, 238.937500 MB of memory in use. ENERGY: 394360 3922.3935 20419.1143 14624.3781 258.3855 -203572.3732 3176.4642 112.2045 0.0000 52299.9260 -108759.5071 300.5684 -161059.4331 -108397.6638 299.2791 -38.6880 -15.6473 765954.1369 15.4909 15.3887 PRESSURE: 394400 -347.045 -384.428 54.2728 -321.289 -144.821 -92.3247 155.62 -107.12 175.308 GPRESSURE: 394400 -171.664 -379.712 61.5247 -99.3595 -175.342 -92.5244 180.85 -34.1278 110.799 PRESSAVG: 394400 -34.246 -123.445 62.6543 -63.9053 15.2156 165.833 117.608 185.203 -24.4464 GPRESSAVG: 394400 -33.0092 -124.794 60.7248 -54.4977 22.7387 163.949 119.58 184.098 -32.6419 TIMING: 394400 CPU: 1255.48, 0.00314188/step Wall: 1255.48, 0.00314188/step, 0.0921619 hours remaining, 238.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394400 3997.0318 20417.9331 14639.2277 240.1624 -203782.4517 3286.3726 124.3769 0.0000 52203.2082 -108874.1391 300.0126 -161077.3472 -108512.2265 299.0826 -105.5194 -78.7361 765472.8288 -14.4922 -14.3041 PRESSURE: 394440 -120.663 164.014 -151.628 197.257 -176.174 254.375 -16.5868 176.675 372.595 GPRESSURE: 394440 -107.85 -3.04514 -72.9972 195.045 -110.463 228.958 -138.686 56.1358 367.564 PRESSAVG: 394440 -48.9722 -88.6848 -64.8036 -34.5364 -44.4348 26.1859 52.5715 -13.7738 -5.69307 GPRESSAVG: 394440 -48.5205 -99.7305 -62.0725 -36.2737 -44.7556 23.0551 59.7967 -16.7989 -4.4878 TIMING: 394440 CPU: 1255.61, 0.00314205/step Wall: 1255.61, 0.00314205/step, 0.0921318 hours remaining, 238.937500 MB of memory in use. ENERGY: 394440 4018.5130 20463.4224 14640.4759 253.8542 -203185.5964 3060.5820 121.8063 0.0000 51768.4792 -108858.4635 297.5142 -160626.9427 -108490.6344 298.4920 25.2524 49.7502 766053.8245 -33.0333 -32.5880 PRESSURE: 394480 -416.277 111.162 -164.723 85.5137 -243.884 54.2349 -21.2708 -115.573 -263.572 GPRESSURE: 394480 -291.164 210.848 -148.597 169.548 -270.226 2.24517 -56.9769 -92.0791 -283.256 PRESSAVG: 394480 30.6316 23.9003 -104.889 25.4769 -4.6961 102.261 43.7688 -7.0792 -5.08681 GPRESSAVG: 394480 28.427 25.846 -101.459 28.6062 -9.28974 98.994 26.6181 8.13463 1.75814 TIMING: 394480 CPU: 1255.73, 0.00312601/step Wall: 1255.73, 0.003126/step, 0.0916266 hours remaining, 238.937500 MB of memory in use. ENERGY: 394480 4057.3714 20511.1740 14705.6196 254.8241 -203237.9770 2936.3798 120.0805 0.0000 51974.0648 -108678.4628 298.6957 -160652.5276 -108321.9730 298.4954 -307.9111 -281.5486 765611.4573 6.9496 6.9651 PRESSURE: 394520 32.1128 -18.326 -275.366 -97.3552 12.4084 22.7741 -246.917 -140.785 -157.857 GPRESSURE: 394520 109.31 -42.5803 -271.225 19.3723 16.1127 132.229 -230.941 -276.695 -145.53 PRESSAVG: 394520 -54.1574 75.6519 -147.751 26.9526 -56.9747 187.131 -57.0535 4.83973 -7.2472 GPRESSAVG: 394520 -60.6801 82.505 -146.825 28.6317 -49.4682 189.2 -50.8412 -3.75449 -5.94276 TIMING: 394520 CPU: 1255.86, 0.00313454/step Wall: 1255.86, 0.00313455/step, 0.0918424 hours remaining, 238.937500 MB of memory in use. ENERGY: 394520 3988.7359 20516.7153 14656.3541 259.1363 -203066.2820 2978.4979 128.8060 0.0000 51900.5303 -108637.5062 298.2731 -160538.0366 -108278.1774 298.5761 -37.7786 -6.7024 765676.3460 -39.4598 -38.6970 PRESSURE: 394560 -298.695 152.414 230.57 -0.938469 -175.762 -113.93 151.348 -244.489 234.137 GPRESSURE: 394560 -337.722 128.931 193.492 -18.5571 -74.4491 -202.979 -85.2087 -319.966 232.977 PRESSAVG: 394560 -109.236 116.548 30.9064 -1.00754 96.683 65.7433 -3.49644 -95.5281 13.0725 GPRESSAVG: 394560 -106.978 112.942 24.3832 -4.32721 97.1746 68.1547 -8.82743 -91.1754 10.5914 TIMING: 394560 CPU: 1255.98, 0.00314/step Wall: 1255.98, 0.00314/step, 0.0919671 hours remaining, 238.937500 MB of memory in use. ENERGY: 394560 4012.9478 20597.9306 14546.0012 244.2078 -203323.3985 3130.4223 115.0004 0.0000 52120.1655 -108556.7229 299.5353 -160676.8883 -108195.1574 298.9741 -80.1068 -59.7315 765660.8519 0.1731 0.2627 PRESSURE: 394600 -172.73 131.816 79.2353 22.0598 -140.708 165.431 -63.13 144.371 -585.909 GPRESSURE: 394600 -141.16 143.873 174.269 123.452 -75.1492 127.654 -55.7586 -3.68943 -579.506 PRESSAVG: 394600 9.03216 3.75779 105.34 -140.911 53.7251 49.4899 -15.024 -20.0165 71.0231 GPRESSAVG: 394600 13.8931 -3.97062 104.798 -132.691 50.0138 52.4919 -1.60054 -29.1153 70.5943 TIMING: 394600 CPU: 1256.11, 0.00311868/step Wall: 1256.11, 0.00311868/step, 0.091308 hours remaining, 238.937500 MB of memory in use. ENERGY: 394600 3968.8348 20549.5673 14636.7553 248.0005 -202946.9690 2965.9169 116.7766 0.0000 51877.5437 -108583.5739 298.1410 -160461.1176 -108219.5762 299.2273 -299.7824 -265.2717 766127.4415 44.5935 44.8337 PRESSURE: 394640 -198.788 104.699 133.016 95.2588 -623.762 -283.131 -22.6484 -265.422 -233.134 GPRESSURE: 394640 -227.051 6.60251 138.35 -5.28883 -548.208 -324.892 -78.4371 -197.972 -182.735 PRESSAVG: 394640 23.9205 10.8617 139.99 -49.1717 4.38872 -104.918 -9.05364 -106.53 -35.9326 GPRESSAVG: 394640 21.6871 22.0888 145.304 -60.9533 2.18737 -104.897 -24.5571 -99.386 -30.6505 TIMING: 394640 CPU: 1256.23, 0.00311427/step Wall: 1256.23, 0.00311427/step, 0.0911442 hours remaining, 238.937500 MB of memory in use. ENERGY: 394640 4016.4196 20364.0660 14659.9618 253.8681 -203338.0743 3125.7821 118.0679 0.0000 52212.1067 -108587.8021 300.0637 -160799.9088 -108228.9308 298.6408 -351.8948 -319.3313 765445.5310 -2.5411 -2.2587 PRESSURE: 394680 -169.241 83.5651 112.51 157.372 -302.398 98.4142 78.5108 207.479 -100.825 GPRESSURE: 394680 -193.633 168.051 -17.4775 211.433 -207.44 151.142 62.5274 81.6986 -90.5732 PRESSAVG: 394680 84.8811 -79.3591 86.7634 -43.4727 65.3595 -75.0271 -10.8426 -11.1163 93.9023 GPRESSAVG: 394680 88.5909 -72.8775 88.544 -40.95 65.8071 -75.3016 -6.70474 -23.1029 89.2111 TIMING: 394680 CPU: 1256.36, 0.00312855/step Wall: 1256.36, 0.00312855/step, 0.0915276 hours remaining, 238.937500 MB of memory in use. ENERGY: 394680 4067.2803 20610.1821 14686.9502 252.0055 -203265.4186 3065.9783 111.9191 0.0000 51909.4328 -108561.6704 298.3242 -160471.1032 -108202.3079 299.8539 -190.8216 -163.8819 764786.3339 81.3810 81.2030 PRESSURE: 394720 -13.4678 -40.753 123.268 58.52 3.61908 -137.225 173.358 27.018 2.69308 GPRESSURE: 394720 46.2878 -174.91 91.0423 62.042 -45.77 -110.812 156.634 108.504 60.1629 PRESSAVG: 394720 -94.5105 -79.9649 -11.0372 9.87123 -2.59936 -185.037 -4.12319 -32.8999 -12.5866 GPRESSAVG: 394720 -96.4408 -91.7561 -18.5076 8.49988 -3.57707 -181.389 13.1101 -26.5588 -10.9134 TIMING: 394720 CPU: 1256.48, 0.00310059/step Wall: 1256.48, 0.00310058/step, 0.0906748 hours remaining, 238.937500 MB of memory in use. ENERGY: 394720 3942.2207 20386.9000 14654.8867 245.0546 -202818.3202 2856.8903 110.5315 0.0000 52049.2784 -108572.5579 299.1279 -160621.8363 -108212.8381 299.4335 -2.3852 20.2269 764899.3639 -36.5655 -36.9771 PRESSURE: 394760 -5.74144 -203.99 -108.361 -114.956 60.5991 -154.463 -33.4301 -75.7692 382.879 GPRESSURE: 394760 5.86805 -313.399 -138.603 -38.1765 164.549 -116.66 -207.807 -60.8645 343.91 PRESSAVG: 394760 -43.3418 -118.233 -17.9572 -20.5742 66.0189 -35.5523 55.5335 82.5603 -24.7404 GPRESSAVG: 394760 -35.8177 -118.313 -8.78447 -17.4883 59.9846 -40.2224 34.3537 78.7542 -26.3071 TIMING: 394760 CPU: 1256.61, 0.00312514/step Wall: 1256.61, 0.00312515/step, 0.0913584 hours remaining, 238.937500 MB of memory in use. ENERGY: 394760 3942.0273 20491.8433 14673.5730 258.4977 -203203.4662 3046.7723 113.0517 0.0000 52058.1884 -108619.5124 299.1791 -160677.7009 -108256.2780 299.4376 145.9121 171.4424 763570.0158 -0.6877 -0.7134 PRESSURE: 394800 -40.6192 -36.2587 -115.716 -16.9081 -126.439 34.0935 -60.1115 79.1288 -409.628 GPRESSURE: 394800 -79.5314 -104 -37.0531 -86.7399 -29.4435 -37.5158 45.977 176.851 -372.264 PRESSAVG: 394800 -25.3063 -135.099 -68.8384 -79.1895 -2.06057 -34.1672 -2.00867 33.7311 16.8079 GPRESSAVG: 394800 -31.4229 -130.517 -79.4491 -89.443 4.35342 -35.3027 4.4749 40.1123 16.1781 TIMING: 394800 CPU: 1256.73, 0.00310438/step Wall: 1256.73, 0.00310438/step, 0.0907169 hours remaining, 238.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394800 4033.4253 20338.3137 14708.9240 231.1516 -202677.2835 2717.7206 116.9684 0.0000 51957.5259 -108573.2541 298.6006 -160530.7800 -108210.5995 299.1838 -192.2290 -160.4131 765030.3711 -3.5196 -3.6304 PRESSURE: 394840 368.488 -41.3275 139.063 -85.9004 -312.65 52.772 206.236 28.7601 -433.755 GPRESSURE: 394840 404.666 -58.8168 100.533 -34.9311 -351.485 -11.33 162.992 95.0541 -352.495 PRESSAVG: 394840 46.8692 -124.122 70.3641 -141.078 -53.5262 59.3867 128.858 62.2224 26.5208 GPRESSAVG: 394840 40.6213 -119.022 70.9759 -134.601 -48.207 58.1709 125.106 54.4773 28.0301 TIMING: 394840 CPU: 1256.86, 0.00311059/step Wall: 1256.86, 0.00311059/step, 0.0908637 hours remaining, 238.937500 MB of memory in use. ENERGY: 394840 4030.7085 20443.2739 14630.0220 252.2934 -202971.0572 2900.2252 115.0983 0.0000 52046.5108 -108552.9250 299.1120 -160599.4359 -108186.2555 299.1916 -125.9725 -99.7715 764555.5637 6.6213 6.8148 PRESSURE: 394880 9.66186 129.718 -144.794 72.9072 -135.93 160.018 -78.6284 92.6537 -244.536 GPRESSURE: 394880 69.108 233.886 -57.7038 -5.67968 -63.3186 70.5663 -110.17 110.133 -283.143 PRESSAVG: 394880 86.7535 25.4504 -47.3536 -27.6744 -68.8323 53.9529 19.7194 9.08828 3.76813 GPRESSAVG: 394880 90.3096 19.0398 -41.1893 -24.6849 -71.2456 64.4465 28.357 20.036 1.15172 TIMING: 394880 CPU: 1256.98, 0.00313631/step Wall: 1256.98, 0.00313631/step, 0.0915802 hours remaining, 238.937500 MB of memory in use. ENERGY: 394880 3967.2024 20440.6123 14687.4864 254.9910 -202950.2138 2790.3050 121.1316 0.0000 52110.1257 -108578.3593 299.4776 -160688.4851 -108210.2847 299.4877 -123.6015 -92.4512 763436.6311 7.2298 6.7386 PRESSURE: 394920 269.452 114.798 64.9602 50.001 42.237 -181.713 108.707 -266.583 306.979 GPRESSURE: 394920 295.447 142.673 -10.4933 21.7765 127.098 -239.572 165.146 -164.968 266.677 PRESSAVG: 394920 -68.9033 13.2253 59.2678 -48.8063 -4.74768 71.5947 111.649 -16.4974 -31.4401 GPRESSAVG: 394920 -68.1944 24.1389 69.2064 -52.3904 -7.28569 62.2644 94.1969 -16.7512 -28.8789 TIMING: 394920 CPU: 1257.11, 0.00311414/step Wall: 1257.11, 0.00311413/step, 0.0908981 hours remaining, 238.937500 MB of memory in use. ENERGY: 394920 3997.7779 20474.4375 14712.3274 239.8804 -203115.1072 2857.0565 119.5520 0.0000 52185.7506 -108528.3249 299.9122 -160714.0756 -108161.9711 299.2573 206.2228 229.7405 762733.9340 -35.0304 -34.7863 PRESSURE: 394960 0.0412322 3.49804 186.569 -7.21948 101.957 87.8695 242.815 35.9294 -261.732 GPRESSURE: 394960 46.9701 3.48426 341.106 0.0116492 86.2865 75.6157 203.75 88.0975 -217.857 PRESSAVG: 394960 81.7737 84.7314 15.5223 41.3037 22.867 82.9405 68.4018 7.48891 -10.3805 GPRESSAVG: 394960 81.6349 77.2219 6.29377 44.0626 23.8351 84.4116 84.5347 12.5743 -12.4396 TIMING: 394960 CPU: 1257.23, 0.00312466/step Wall: 1257.23, 0.00312466/step, 0.0911707 hours remaining, 238.937500 MB of memory in use. ENERGY: 394960 3995.1290 20482.6024 14647.6719 237.5568 -203015.5392 3007.8588 112.6123 0.0000 51974.0679 -108558.0401 298.6957 -160532.1080 -108187.8403 299.2993 -53.2449 -28.2001 764692.0300 31.4201 31.0101 PRESSURE: 395000 100.636 -37.7162 -193.758 -17.2214 -187.268 247.277 -131.673 242.313 -165.909 GPRESSURE: 395000 85.8314 -145.664 -196.593 31.2065 -98.248 216.12 -128.045 209.263 -151.184 PRESSAVG: 395000 -33.6385 26.1536 68.6228 34.4098 -42.7279 138.491 124.454 112.671 -39.7116 GPRESSAVG: 395000 -37.9493 13.4374 72.7594 46.8676 -36.6395 135.419 121.596 93.2883 -42.0489 TIMING: 395000 CPU: 1257.36, 0.00319603/step Wall: 1257.36, 0.00319603/step, 0.0932176 hours remaining, 238.937500 MB of memory in use. ENERGY: 395000 4055.3258 20332.3007 14677.9540 250.3592 -203189.2808 3060.5396 111.3892 0.0000 52195.6728 -108505.7395 299.9692 -160701.4123 -108146.7575 299.1279 -84.1803 -54.5334 763969.0139 -38.6927 -38.8792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 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: 395040 23.1739 165.321 -86.5299 186.001 -119.883 62.229 48.3663 36.117 18.4138 GPRESSURE: 395040 46.3515 221.56 -27.792 175.29 -75.9021 23.632 17.2564 55.6321 39.9118 PRESSAVG: 395040 79.4742 -35.1273 1.58771 -12.898 -76.2609 27.7765 112.416 5.10921 27.1804 GPRESSAVG: 395040 87.7093 -25.8763 -4.48887 -17.921 -88.3616 35.5781 106.384 11.1704 32.6041 TIMING: 395040 CPU: 1257.55, 0.00473201/step Wall: 1257.55, 0.00473201/step, 0.137964 hours remaining, 238.937500 MB of memory in use. ENERGY: 395040 4028.9613 20447.6067 14684.7230 268.0925 -202951.8903 2994.8087 107.9131 0.0000 51996.9623 -108422.8227 298.8273 -160419.7850 -108057.2056 299.4262 -26.0983 3.4537 764051.5394 10.1312 10.6506 PRESSURE: 395080 137.485 164.318 147.394 185.963 -218.982 182.536 257.995 167.917 -371.981 GPRESSURE: 395080 126.842 137.34 127.94 177.916 -252.879 100.232 247.303 289.104 -245.519 PRESSAVG: 395080 46.2238 1.48073 4.08629 28.1298 -17.2662 92.1394 136.674 72.5259 -1.30827 GPRESSAVG: 395080 38.2493 10.7163 2.65934 19.3156 -9.18609 80.6408 139.572 76.8 -3.17553 TIMING: 395080 CPU: 1257.67, 0.00313734/step Wall: 1257.67, 0.00313734/step, 0.0914359 hours remaining, 238.937500 MB of memory in use. ENERGY: 395080 3950.7211 20423.0676 14727.2536 247.0343 -203121.5054 2944.8338 105.2112 0.0000 52247.2907 -108476.0930 300.2659 -160723.3837 -108109.5440 299.2649 -151.1594 -123.8521 765211.3575 9.2164 8.6292 PRESSURE: 395120 19.7859 -107.28 -61.8236 -117.897 1.59225 -328.438 -59.6268 -281.187 -63.2504 GPRESSURE: 395120 97.1919 -37.8779 23.5666 -74.0231 22.2174 -217.583 73.8944 -161.509 -84.0051 PRESSAVG: 395120 22.9039 -17.5589 3.13381 -15.1608 -44.3801 -31.194 62.1343 0.0878665 -46.0356 GPRESSAVG: 395120 28.3761 -16.66 7.92631 -14.1765 -48.0615 -27.6219 60.5023 5.4752 -47.5872 TIMING: 395120 CPU: 1257.8, 0.00311706/step Wall: 1257.8, 0.00311707/step, 0.0908105 hours remaining, 238.937500 MB of memory in use. ENERGY: 395120 4055.5547 20329.2776 14657.2654 232.0094 -202773.1291 2826.2151 111.3700 0.0000 52255.6869 -108305.7500 300.3142 -160561.4369 -107940.3563 299.8059 -13.9574 11.8014 764620.8560 -22.5039 -22.4242 PRESSURE: 395160 -32.9719 146.445 205.284 121.549 64.8458 -17.5433 93.3386 39.3429 -110.287 GPRESSURE: 395160 -39.3993 135.835 230.35 17.1763 46.4707 -115.539 12.64 -18.2706 2.05851 PRESSAVG: 395160 -26.7157 -19.9715 71.4255 -31.3891 27.7025 -66.0905 9.75661 -17.9622 -50.4715 GPRESSAVG: 395160 -32.7116 -24.335 74.7715 -30.1407 31.1113 -64.3167 14.4671 -36.2949 -46.8192 TIMING: 395160 CPU: 1257.92, 0.00310018/step Wall: 1257.92, 0.00310018/step, 0.0902841 hours remaining, 238.937500 MB of memory in use. ENERGY: 395160 4060.0738 20293.4835 14746.4993 263.4895 -202958.3972 3038.0976 113.3136 0.0000 52259.4129 -108184.0270 300.3356 -160443.4399 -107817.4679 299.2104 -26.1377 3.0433 764298.9981 -16.4949 -16.1398 PRESSURE: 395200 -129.409 59.2798 208.915 19.8168 281.853 147.211 57.5828 191.065 330.953 GPRESSURE: 395200 -56.0999 116.61 183.342 -29.7458 308.197 218.552 -9.31908 121.489 301.108 PRESSAVG: 395200 4.61064 -67.7397 122.499 -102.012 13.2799 27.2896 -21.7482 87.4669 48.205 GPRESSAVG: 395200 9.61736 -75.3585 115.846 -102.182 11.525 30.2832 -24.6722 97.9119 43.7978 TIMING: 395200 CPU: 1258.05, 0.00308654/step Wall: 1258.05, 0.00308654/step, 0.0898526 hours remaining, 238.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 395200 4007.1229 20348.5726 14639.8885 254.6014 -202698.4370 3076.9619 116.8208 0.0000 52104.0984 -108150.3704 299.4430 -160254.4688 -107774.7049 299.2930 161.1326 184.4014 764432.3791 22.0318 21.6467 PRESSURE: 395240 115.744 -15.682 -71.876 -96.0196 -70.7797 82.6574 -190.115 48.3496 -27.3795 GPRESSURE: 395240 142.794 0.989639 -88.4054 -80.5939 -112.998 117.569 -152.527 93.1533 85.458 PRESSAVG: 395240 -43.7314 -39.242 184.411 -98.878 -8.27751 70.6196 43.2844 87.771 -44.9516 GPRESSAVG: 395240 -45.7347 -30.4687 189.717 -96.7273 -5.75497 73.1806 38.5209 92.3113 -44.6091 TIMING: 395240 CPU: 1258.17, 0.00310826/step Wall: 1258.17, 0.00310826/step, 0.0904504 hours remaining, 238.937500 MB of memory in use. ENERGY: 395240 3952.0902 20358.7682 14626.8187 276.4735 -202734.0187 2809.5339 125.0119 0.0000 52398.8919 -108186.4304 301.1372 -160585.3223 -107819.8629 299.4869 5.8615 38.4179 764395.8412 -32.3202 -32.0329 PRESSURE: 395280 -31.4575 -50.8191 239.706 -113.932 246.502 -31.1967 179.022 -106.62 38.9972 GPRESSURE: 395280 30.6036 2.98315 238.467 -67.587 318.884 -86.6399 237.002 -94.3524 -20.0314 PRESSAVG: 395280 -21.5191 45.6039 89.3725 -33.6239 103.399 31.6714 -8.2418 -31.3684 53.0302 GPRESSAVG: 395280 -16.4599 41.3111 85.6398 -36.3136 97.8208 34.2365 -6.08085 -33.0955 51.5825 TIMING: 395280 CPU: 1258.29, 0.00310108/step Wall: 1258.29, 0.00310108/step, 0.0902069 hours remaining, 238.937500 MB of memory in use. ENERGY: 395280 4028.9476 20506.1594 14680.9555 249.1581 -202687.0966 2963.9017 128.2741 0.0000 51897.2274 -108232.4728 298.2541 -160129.7003 -107867.3950 299.6573 84.6806 109.8186 764046.9039 44.9699 44.3145 PRESSURE: 395320 -543.051 123.083 -210.772 109.798 -642.457 226.45 -151.833 140.697 -466.595 GPRESSURE: 395320 -536.852 68.1203 -209.813 51.72 -555.276 129.525 -234.637 76.7499 -487.066 PRESSAVG: 395320 32.1047 -8.542 9.00575 -47.2332 56.111 25.0867 24.3208 -49.3686 55.1673 GPRESSAVG: 395320 30.3622 -4.35797 6.34958 -51.8278 58.4908 22.3854 37.3906 -49.7498 55.9481 TIMING: 395320 CPU: 1258.42, 0.00311371/step Wall: 1258.42, 0.00311371/step, 0.0905398 hours remaining, 238.937500 MB of memory in use. ENERGY: 395320 3927.2816 20558.3768 14737.1686 247.5428 -202178.9465 2284.8016 123.2530 0.0000 51993.8997 -108306.6223 298.8097 -160300.5221 -107941.3852 299.3055 -550.7009 -526.3977 765472.8133 47.7943 48.2671 PRESSURE: 395360 164.012 -149.111 -0.776108 -104.43 -310.309 -306.039 75.9342 -286.591 -211.645 GPRESSURE: 395360 245.994 -71.788 138.372 32.2405 -309.119 -243.124 51.646 -139.095 -231.493 PRESSAVG: 395360 83.4735 16.3032 12.4319 38.1515 -154.222 -29.2103 74.6007 -80.507 -73.3423 GPRESSAVG: 395360 79.992 11.0107 13.1222 39.1647 -154.96 -30.6093 64.3427 -79.3313 -70.0242 TIMING: 395360 CPU: 1258.54, 0.00311967/step Wall: 1258.54, 0.00311967/step, 0.0906785 hours remaining, 238.937500 MB of memory in use. ENERGY: 395360 4000.4025 20567.1527 14681.9390 250.6412 -202767.5513 2838.6674 123.0866 0.0000 51999.9510 -108305.7110 298.8444 -160305.6620 -107952.4004 299.3215 -119.3140 -98.2059 764855.2976 -48.0304 -48.3308 PRESSURE: 395400 135.816 -181.523 99.3801 -132.428 -66.6718 -118.482 176.203 58.6341 105.544 GPRESSURE: 395400 60.8594 -197.413 136.891 -205.409 106.841 -112.662 158.387 -29.5909 93.8772 PRESSAVG: 395400 9.07842 -136.61 -74.0841 -88.796 -59.5395 -189.551 9.16426 -100.431 -11.2889 GPRESSAVG: 395400 14.4881 -129.433 -73.1891 -89.983 -59.9023 -175.801 10.2718 -105.184 -15.1437 TIMING: 395400 CPU: 1258.67, 0.00314115/step Wall: 1258.67, 0.00314114/step, 0.0912677 hours remaining, 238.937500 MB of memory in use. ENERGY: 395400 3928.2645 20357.0643 14730.6294 234.8485 -202909.2003 3085.1448 119.8646 0.0000 52263.1116 -108190.2726 300.3568 -160453.3842 -107824.2603 300.0881 58.2293 87.1926 765595.1576 -20.5834 -20.1860 PRESSURE: 395440 -433.174 56.1916 -179.976 109.024 -62.3484 -119.553 -104.965 138.445 278.23 GPRESSURE: 395440 -323.647 47.6973 -173.939 19.0247 -99.5807 -42.4192 -72.3698 83.0785 277.184 PRESSAVG: 395440 -22.6512 -115.266 -98.3722 -63.678 132.719 -83.845 -18.3525 161.132 -19.9335 GPRESSAVG: 395440 -33.6053 -123.726 -94.4064 -60.8001 137.743 -93.5274 -20.3247 156.619 -15.2197 TIMING: 395440 CPU: 1258.8, 0.00314804/step Wall: 1258.8, 0.00314804/step, 0.0914331 hours remaining, 238.937500 MB of memory in use. ENERGY: 395440 4015.8244 20351.4598 14762.7452 254.5701 -202633.0439 2904.5356 123.2529 0.0000 51786.2218 -108434.4341 297.6161 -160220.6559 -108074.8271 299.0303 -72.4308 -48.6812 765498.9511 30.0447 29.6392 PRESSURE: 395480 -428.143 -76.1286 -264.133 -17.6344 35.451 -51.7888 -223.782 71.072 -200.597 GPRESSURE: 395480 -402.728 -76.2756 -234.962 -43.314 57.3375 -58.0089 -194.313 160.28 -164.062 PRESSAVG: 395480 -7.74448 -84.5379 -147.996 -26.4359 39.8639 -141.939 -94.7281 62.6014 26.4979 GPRESSAVG: 395480 4.17914 -80.7612 -157.264 -23.8766 31.5784 -138.107 -88.318 67.2006 23.0474 TIMING: 395480 CPU: 1258.92, 0.00312555/step Wall: 1258.92, 0.00312555/step, 0.090745 hours remaining, 238.937500 MB of memory in use. ENERGY: 395480 3984.1179 20647.9795 14641.1861 261.3369 -202564.5299 2604.9571 109.6115 0.0000 51807.7389 -108507.6020 297.7398 -160315.3410 -108157.1260 299.2597 -197.7629 -169.8174 765695.4248 19.5391 19.6016 PRESSURE: 395520 153.947 50.8006 -111.966 64.0363 -36.0439 -59.7369 -69.2469 -34.1546 -111.139 GPRESSURE: 395520 231.337 19.0979 -94.2057 74.0194 -12.6002 -142.111 -233.658 54.3289 -156.407 PRESSAVG: 395520 -100.577 -28.2369 -148.467 7.62377 25.9373 -28.424 -104.795 26.9053 -81.5669 GPRESSAVG: 395520 -111.252 -23.6311 -141.457 0.448391 37.7763 -27.619 -111.119 21.9381 -82.2304 TIMING: 395520 CPU: 1259.05, 0.00314296/step Wall: 1259.05, 0.00314296/step, 0.0912158 hours remaining, 238.937500 MB of memory in use. ENERGY: 395520 3935.4821 20411.5711 14735.0204 249.3312 -202795.8493 2706.6483 112.6286 0.0000 52123.1260 -108522.0415 299.5523 -160645.1676 -108166.3324 299.1183 2.2546 20.7766 764527.4893 -52.0688 -51.9021 PRESSURE: 395560 199.653 73.6498 141.936 50.5488 95.0763 -42.9059 209.55 -48.9053 59.9726 GPRESSURE: 395560 247.225 -6.90055 138.543 -24.5415 118.757 -0.793131 161.818 -166.046 76.3643 PRESSAVG: 395560 -77.2925 -13.1714 -88.2218 -23.0325 60.9027 -75.4744 -35.8275 -68.2453 23.624 GPRESSAVG: 395560 -70.0899 -13.9844 -98.2318 -18.5957 50.8851 -78.1122 -30.9588 -64.8152 25.1681 TIMING: 395560 CPU: 1259.17, 0.00314427/step Wall: 1259.17, 0.00314427/step, 0.0912188 hours remaining, 238.937500 MB of memory in use. ENERGY: 395560 3915.4800 20527.5711 14751.4932 244.7230 -203117.9047 3048.0344 111.6997 0.0000 51947.8615 -108571.0418 298.5451 -160518.9033 -108213.0120 299.3706 118.2340 147.4490 763569.3584 2.4114 1.9878 PRESSURE: 395600 -217.176 -4.51892 -89.8319 -49.264 -222.309 -87.3305 -15.5275 -164.371 -477.97 GPRESSURE: 395600 -228.91 55.7791 -15.4787 -38.928 -145.094 -42.7937 23.689 -170.8 -450.141 PRESSAVG: 395600 6.7901 35.5093 30.3213 -2.15874 -26.6387 -111.434 102.067 -151.961 41.3818 GPRESSAVG: 395600 7.23598 34.7263 47.2018 2.61802 -24.4352 -117.091 100.177 -155.223 38.2065 TIMING: 395600 CPU: 1259.3, 0.00311441/step Wall: 1259.3, 0.00311441/step, 0.0903178 hours remaining, 238.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 395600 3927.2809 20331.4032 14643.8317 240.6078 -202648.7983 2749.2219 115.1201 0.0000 52016.1306 -108625.2020 298.9374 -160641.3326 -108263.5651 299.0668 -305.8185 -274.7149 765188.2600 7.1777 7.0024 PRESSURE: 395640 -178.622 36.1932 65.5328 8.46033 -155.149 156.868 91.3403 62.4165 -198.145 GPRESSURE: 395640 -123.349 0.299942 -9.60587 -46.5011 -158.079 183.873 48.8203 77.3217 -170.606 PRESSAVG: 395640 25.0457 -83.3073 -5.33637 -113.951 -54.956 -15.5729 39.9227 -104.577 -5.12045 GPRESSAVG: 395640 25.3447 -85.8285 -15.3061 -118.733 -57.5671 -15.4801 42.5034 -101.668 -2.81123 TIMING: 395640 CPU: 1259.42, 0.0031265/step Wall: 1259.42, 0.0031265/step, 0.0906338 hours remaining, 238.937500 MB of memory in use. ENERGY: 395640 3963.2259 20377.8122 14632.9898 231.7737 -203005.8764 2994.8359 108.3286 0.0000 52004.4505 -108692.4598 298.8703 -160696.9102 -108329.3378 298.4528 -177.3052 -150.6781 765024.8532 -11.6769 -11.6779 PRESSURE: 395680 89.3464 139.027 214.185 155.777 -204.01 -54.68 213.114 -87.5328 399.006 GPRESSURE: 395680 225.127 159.047 159.07 98.0073 -159.17 -139.991 245.387 -173.854 288.592 PRESSAVG: 395680 -66.1243 -36.3232 33.9665 -41.2158 -22.687 -65.9227 48.0982 -137.453 28.1535 GPRESSAVG: 395680 -70.1898 -34.6999 37.5962 -41.6161 -21.2399 -69.8998 43.5751 -126.562 28.9237 TIMING: 395680 CPU: 1259.55, 0.00311006/step Wall: 1259.55, 0.00311006/step, 0.0901227 hours remaining, 238.937500 MB of memory in use. ENERGY: 395680 3990.4044 20458.8196 14665.3089 240.6663 -203320.3248 3138.5822 113.2671 0.0000 52018.9722 -108694.3042 298.9537 -160713.2764 -108335.4088 298.9618 94.7809 118.1830 764323.1782 -20.2193 -20.8353 PRESSURE: 395720 82.1172 -100.675 216.74 -27.4718 -52.8318 -49.6804 198.316 50.7497 -45.8676 GPRESSURE: 395720 54.0318 -92.0921 170.305 -23.4296 -39.828 -50.421 226.006 85.7095 66.6741 PRESSAVG: 395720 75.8988 -29.1656 46.0905 23.5003 107.277 -24.9001 31.357 12.2566 -28.3039 GPRESSAVG: 395720 75.1762 -34.3926 39.5723 23.9606 108.406 -21.535 34.7004 4.34765 -27.3031 TIMING: 395720 CPU: 1259.67, 0.00309856/step Wall: 1259.67, 0.00309855/step, 0.0897548 hours remaining, 238.937500 MB of memory in use. ENERGY: 395720 3974.5020 20365.6384 14647.9509 247.6877 -203142.6988 3201.2023 121.9040 0.0000 51915.7623 -108668.0511 298.3606 -160583.8134 -108320.4549 298.7993 -5.5274 26.9593 763584.0022 51.6241 52.0930 PRESSURE: 395760 219.73 -136.751 -91.1808 -44.1476 231.013 54.6274 -105.228 205.618 473.846 GPRESSURE: 395760 262.378 -65.6905 -23.5361 -115.228 306.067 46.1749 -72.4687 174.56 437.446 PRESSAVG: 395760 -7.11855 -57.2799 49.044 30.0368 -13.388 -123.175 34.6571 14.3217 -2.67725 GPRESSAVG: 395760 -8.22433 -53.8947 50.6646 34.3343 -15.0007 -117.431 37.6982 10.1844 -0.584339 TIMING: 395760 CPU: 1259.79, 0.00312452/step Wall: 1259.79, 0.00312452/step, 0.0904722 hours remaining, 238.937500 MB of memory in use. ENERGY: 395760 3884.5664 20371.0125 14639.5748 256.5932 -203205.4698 3287.7662 110.0283 0.0000 51971.6016 -108684.3268 298.6815 -160655.9284 -108318.9201 298.6569 308.1965 335.2969 764016.9524 -7.7279 -7.9364 PRESSURE: 395800 -5.57187 62.4383 29.7315 119.917 -279.863 -211.436 1.29696 -103.135 361.403 GPRESSURE: 395800 0.816703 73.2968 68.853 -23.1574 -259.484 -78.0365 -125.49 -72.2984 416.946 PRESSAVG: 395800 28.3797 -43.592 147.188 31.5152 -22.8026 -75.0508 114.16 63.3321 2.44812 GPRESSAVG: 395800 30.0081 -36.4821 148.558 25.7738 -19.8497 -80.5942 106.924 68.7351 -0.0499595 TIMING: 395800 CPU: 1259.92, 0.00312139/step Wall: 1259.92, 0.00312139/step, 0.0903468 hours remaining, 238.937500 MB of memory in use. ENERGY: 395800 3945.2238 20408.0194 14715.4778 241.7455 -203177.0531 3004.6929 114.4196 0.0000 52088.3819 -108659.0922 299.3526 -160747.4741 -108294.3694 298.8864 25.3226 52.7596 763782.1302 2.6751 3.3695 PRESSURE: 395840 -112.119 -61.0701 -137.311 -38.788 235.397 -112.507 -134.832 -90.9825 -98.7339 GPRESSURE: 395840 10.2066 -78.0416 -143.869 1.39663 225.683 -110.414 -108.467 -116.162 -135.23 PRESSAVG: 395840 -9.57881 -80.3216 0.239154 -35.019 91.1721 -123.302 3.0013 -58.174 3.31771 GPRESSAVG: 395840 -13.7695 -95.5794 -5.13744 -28.944 91.005 -118.895 10.6775 -57.7121 7.06394 TIMING: 395840 CPU: 1260.04, 0.00312032/step Wall: 1260.04, 0.00312032/step, 0.0902813 hours remaining, 238.937500 MB of memory in use. ENERGY: 395840 3973.8536 20450.8114 14550.6977 242.8997 -203011.4841 2694.3366 112.3021 0.0000 52203.6240 -108782.9590 300.0149 -160986.5831 -108428.1307 299.9413 8.1816 33.5534 763728.5103 28.3036 28.0998 PRESSURE: 395880 406.532 -14.8326 47.4863 -22.0092 169.24 15.4752 42.0513 -78.4123 -479.144 GPRESSURE: 395880 301.394 -74.0777 128.272 -27.6304 243.149 110.662 61.0748 -238.033 -369.568 PRESSAVG: 395880 -4.82982 76.5683 50.7651 72.4134 -11.9293 75.2441 52.1531 20.5875 -54.047 GPRESSAVG: 395880 7.6622 85.2107 60.4781 60.3742 -19.5249 71.7463 39.9288 14.3486 -57.508 TIMING: 395880 CPU: 1260.17, 0.00312806/step Wall: 1260.17, 0.00312806/step, 0.0904704 hours remaining, 238.937500 MB of memory in use. ENERGY: 395880 3875.0161 20547.3983 14613.4385 248.9166 -202908.9820 2775.8065 112.4491 0.0000 51983.3239 -108752.6330 298.7489 -160735.9569 -108400.8848 299.0106 32.2090 58.3249 765591.6413 -23.6021 -23.1236 PRESSURE: 395920 20.3506 -74.9268 -22.6213 -65.3635 -138.607 -122.959 -4.27761 -254.556 -245.286 GPRESSURE: 395920 49.0962 -126.792 30.0146 -38.6822 -109.734 -123.311 -99.7144 -249.442 -206.676 PRESSAVG: 395920 202.603 15.71 -52.9595 20.4209 -188.514 5.74388 -52.7058 -110.035 -7.03688 GPRESSAVG: 395920 195.085 6.93123 -48.0541 30.4752 -183.459 10.5527 -56.5485 -105.179 -5.26094 TIMING: 395920 CPU: 1260.29, 0.00311304/step Wall: 1260.29, 0.00311304/step, 0.0900016 hours remaining, 238.937500 MB of memory in use. ENERGY: 395920 3955.0642 20326.7851 14661.7675 264.9782 -203119.8464 3078.2328 109.1244 0.0000 51937.3803 -108786.5138 298.4848 -160723.8941 -108419.4572 298.6141 -121.1809 -89.1048 764652.4715 2.3505 2.1218 PRESSURE: 395960 150.674 106.328 -121.272 115.515 283.972 -197.527 -28.5882 -323.797 37.1112 GPRESSURE: 395960 250.053 -48.1026 -98.4546 113.832 273.407 -197.343 17.2661 -244.451 34.0166 PRESSAVG: 395960 82.4775 -139.941 -114.865 -130 -66.5943 28.9627 -56.0279 -112.558 -27.8608 GPRESSAVG: 395960 85.4886 -133.625 -115.577 -125.748 -63.6574 25.4542 -38.6923 -111.918 -33.4081 TIMING: 395960 CPU: 1260.42, 0.00311154/step Wall: 1260.42, 0.00311153/step, 0.0899234 hours remaining, 238.937500 MB of memory in use. ENERGY: 395960 3874.2931 20339.6570 14593.5390 235.0874 -203247.5101 3291.7024 117.9940 0.0000 52124.7494 -108670.4877 299.5617 -160795.2371 -108313.0588 298.6388 157.2524 185.8257 763816.6618 -3.9925 -3.8590 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: 396000 -140.65 -109.847 -245.325 -108.17 -214.669 -157.787 -147.702 -217.109 -183.315 GPRESSURE: 396000 -141.806 -89.6883 -186.957 -124.347 -191.18 -167.992 -193.003 -174.61 -140.73 PRESSAVG: 396000 93.5662 -65.0721 -139.589 -54.9571 22.75 -10.8275 -47.3879 -103.412 34.9928 GPRESSAVG: 396000 84.8152 -59.2213 -143.559 -64.7734 24.0434 -10.7365 -55.1349 -99.2237 40.5955 TIMING: 396000 CPU: 1260.63, 0.00537279/step Wall: 1260.63, 0.00537279/step, 0.155214 hours remaining, 238.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 396000 3988.8847 20472.0415 14663.3194 246.0919 -202738.7746 2710.0400 119.1027 0.0000 51919.2722 -108620.0220 298.3808 -160539.2942 -108255.5162 298.3121 -179.5448 -157.9053 765788.7841 50.4363 49.8180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 396000 PRESSURE: 396040 -256.684 179.321 -139.969 171.179 121.076 -175.865 -65.283 -174.645 -89.4973 GPRESSURE: 396040 -125.279 110.878 -61.8836 84.7844 39.2346 -227.772 -23.7879 -103.606 -67.9983 PRESSAVG: 396040 -47.7687 -81.3009 -131.442 -92.3085 -6.80267 -52.362 -41.335 -71.3958 21.9284 GPRESSAVG: 396040 -40.6737 -87.0094 -129.465 -89.5161 -10.6547 -55.526 -43.6611 -82.1964 20.4142 TIMING: 396040 CPU: 1260.78, 0.00374532/step Wall: 1260.78, 0.00374532/step, 0.108157 hours remaining, 238.937500 MB of memory in use. ENERGY: 396040 3956.5353 20398.2354 14638.2548 236.9947 -202880.1588 2902.4845 117.6006 0.0000 52153.2628 -108476.7907 299.7255 -160630.0535 -108114.2471 299.4189 -75.0353 -51.3476 765390.2445 -10.8810 -10.3047 PRESSURE: 396080 127.756 -237.373 107.373 -240.025 32.251 -36.6833 98.2679 -5.90842 355.409 GPRESSURE: 396080 139.717 -329.921 79.8205 -211.832 109.918 62.0472 79.0105 74.3385 348.699 PRESSAVG: 396080 -25.42 -82.3087 27.3029 -79.7807 78.9176 -77.6107 39.842 -64.6682 -65.6027 GPRESSAVG: 396080 -30.763 -83.6019 26.032 -78.2506 82.0712 -71.5379 35.4243 -68.533 -64.7167 TIMING: 396080 CPU: 1260.91, 0.00313139/step Wall: 1260.91, 0.00313139/step, 0.0903927 hours remaining, 238.937500 MB of memory in use. ENERGY: 396080 4028.9254 20474.9929 14662.9412 239.1252 -202912.1982 2995.2403 117.7147 0.0000 51922.9953 -108470.2631 298.4022 -160393.2585 -108111.3443 299.6307 171.8053 199.4444 763836.6898 -4.0351 -4.4695 PRESSURE: 396120 107.827 -178.134 31.933 -187.337 -145.372 -36.0553 47.5358 -4.29317 203.367 GPRESSURE: 396120 192.562 -206.211 30.3337 -129.149 -16.1931 -86.3882 4.02046 -52.1111 89.8464 PRESSAVG: 396120 100.564 -55.8134 5.10715 -70.4564 3.46533 -156.843 19.5765 -121.276 38.1171 GPRESSAVG: 396120 108.001 -57.6611 4.32734 -68.5141 0.0132252 -165.616 36.2298 -112.232 34.6089 TIMING: 396120 CPU: 1261.03, 0.00311599/step Wall: 1261.03, 0.00311599/step, 0.0899136 hours remaining, 238.937500 MB of memory in use. ENERGY: 396120 3966.1350 20397.9402 14610.2238 246.1256 -202819.9718 2726.4712 116.1156 0.0000 52180.0824 -108576.8780 299.8797 -160756.9604 -108206.9906 299.4721 55.2738 88.7384 763074.0325 47.3820 47.5412 PRESSURE: 396160 -270.364 -53.2373 212.313 -79.438 -131.242 -182.098 175.94 -173.398 56.0806 GPRESSURE: 396160 -210.275 36.721 248.711 -129.717 -154.646 -117.095 111.196 -241.52 84.9226 PRESSAVG: 396160 -17.92 -53.4838 89.5214 -70.1605 -31.3382 23.1339 70.6937 43.724 -58.2393 GPRESSAVG: 396160 -23.1515 -53.1603 90.6873 -71.5151 -34.9163 26.8688 60.9995 36.5974 -50.7894 TIMING: 396160 CPU: 1261.16, 0.0031256/step Wall: 1261.16, 0.0031256/step, 0.0901561 hours remaining, 238.937500 MB of memory in use. ENERGY: 396160 3926.6158 20489.3593 14649.4443 250.4054 -202573.6561 2623.8271 119.1949 0.0000 51908.9171 -108605.8922 298.3213 -160514.8093 -108240.9923 299.0947 -115.1750 -93.3328 764977.8588 -35.8325 -36.2857 PRESSURE: 396200 221.85 -144.257 1.58363 -137.12 -301.786 82.1684 -39.991 115.928 -266.225 GPRESSURE: 396200 218.351 -163.428 7.92261 -192.762 -255.899 108.211 -12.6142 39.0953 -219.83 PRESSAVG: 396200 165.991 -105.082 -49.4709 -107.865 -133.705 -0.552122 -88.1588 25.987 53.3804 GPRESSAVG: 396200 165.447 -108.854 -42.7727 -111.707 -125.803 -2.73592 -86.4983 32.5899 46.0864 TIMING: 396200 CPU: 1261.28, 0.00309779/step Wall: 1261.28, 0.00309779/step, 0.0893196 hours remaining, 238.937500 MB of memory in use. ENERGY: 396200 3937.1909 20440.3755 14670.8278 239.8192 -202911.6976 2656.0492 122.0067 0.0000 52114.2353 -108731.1930 299.5012 -160845.4283 -108367.2294 299.1613 -115.3868 -85.7925 763998.5522 28.5552 28.5768 PRESSURE: 396240 -132.22 -3.26484 319.922 1.25391 -128.187 36.0008 226.265 19.4654 464.627 GPRESSURE: 396240 -35.8651 -16.8743 381.495 -61.5536 -133.997 23.7551 220.184 -18.1886 445.308 PRESSAVG: 396240 79.7376 -72.1116 47.1825 -69.3586 7.37711 -25.2612 -28.3345 -0.601857 -4.90149 GPRESSAVG: 396240 80.9288 -66.423 42.384 -61.9035 1.83101 -24.0476 -25.6214 -1.59505 -2.41837 TIMING: 396240 CPU: 1261.41, 0.00311483/step Wall: 1261.41, 0.00311483/step, 0.0897764 hours remaining, 238.937500 MB of memory in use. ENERGY: 396240 3993.6682 20339.8915 14597.5684 237.8888 -203593.1395 3373.0959 124.8111 0.0000 52236.6868 -108689.5287 300.2050 -160926.2155 -108326.5017 299.4926 68.0733 91.8153 763843.8090 27.4044 26.7805 PRESSURE: 396280 30.5084 169.683 -101.056 177.61 -335.044 236.567 -128.811 207.306 -221.76 GPRESSURE: 396280 38.3704 -9.74633 -91.3139 196.729 -301.853 242.611 -136.409 124.967 -170.878 PRESSAVG: 396280 121.1 145.732 45.1782 153.394 -85.2303 91.0295 -18.0434 58.1965 68.331 GPRESSAVG: 396280 118.793 141.831 40.5547 144.844 -81.715 94.4692 -10.472 56.5261 67.0319 TIMING: 396280 CPU: 1261.53, 0.00314412/step Wall: 1261.53, 0.00314412/step, 0.0905855 hours remaining, 238.937500 MB of memory in use. ENERGY: 396280 3948.7159 20470.0980 14607.2217 252.7583 -202970.5582 2727.4556 123.6168 0.0000 52098.7982 -108741.8937 299.4125 -160840.6919 -108380.1242 299.7652 -175.4318 -144.7868 765594.5101 34.7337 34.7032 LDB: ============= START OF LOAD BALANCING ============== 1274.73 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1274.73 LDB: =============== DONE WITH MIGRATION ================ 1274.73 PRESSURE: 396320 -166.678 -131.246 103.557 -102.917 -73.9467 7.8861 93.7209 24.1924 187.499 GPRESSURE: 396320 -75.9433 -59.4762 180.988 -90.4996 -51.7939 44.7074 53.1146 -120.702 141.001 PRESSAVG: 396320 -12.0851 -70.0215 -33.4088 -59.8796 20.4408 -4.87013 -42.174 5.17583 -49.7366 GPRESSAVG: 396320 -6.07193 -62.7026 -35.6571 -60.1618 17.1755 -8.11145 -50.284 12.9255 -54.0776 TIMING: 396320 CPU: 1261.66, 0.00319899/step Wall: 1261.66, 0.00319899/step, 0.092131 hours remaining, 237.882812 MB of memory in use. ENERGY: 396320 3902.4964 20308.5170 14600.2362 240.8603 -202976.7206 2719.9882 116.1276 0.0000 52390.3368 -108698.1580 301.0880 -161088.4948 -108331.0282 299.1543 -17.7087 4.4212 763799.7673 -13.7936 -14.3247 PRESSURE: 396360 -145.802 -120.716 -52.2038 -29.6946 -18.9559 -20.3611 -63.3377 8.30288 -21.9862 GPRESSURE: 396360 -153.766 -234.711 -23.8202 88.824 14.4517 21.387 -130.091 26.07 46.6545 PRESSAVG: 396360 15.9667 -17.1212 36.5539 39.9533 16.3065 -108.355 25.7825 -80.6686 -82.3042 GPRESSAVG: 396360 9.54109 -20.1907 38.1262 38.1181 13.9755 -102.051 16.4686 -82.7573 -74.1357 TIMING: 396360 CPU: 1261.78, 0.00310594/step Wall: 1261.78, 0.00310593/step, 0.0894164 hours remaining, 238.085938 MB of memory in use. ENERGY: 396360 3936.4412 20422.1683 14614.3923 252.7115 -202609.9470 2651.7619 121.3653 0.0000 52023.9695 -108587.1371 298.9825 -160611.1066 -108222.4369 299.4107 -62.2480 -30.8865 765215.5411 -16.6770 -16.8731 LDB: ============= START OF LOAD BALANCING ============== 1275.04 LDB: Largest compute 7006 load 0.030314 is 15.5% of average load 0.196112 LDB: Average compute 0.004374 is 2.2% of average load 0.196112 LDB: TIME 1275.05 LOAD: AVG 0.196112 MAX 0.217219 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.086 MB LDB: TIME 1275.05 LOAD: AVG 0.196112 MAX 0.217219 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.086 MB LDB: TIME 1275.05 LOAD: AVG 0.196112 MAX 0.217219 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.086 MB LDB: ============== END OF LOAD BALANCING =============== 1275.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1275.05 PRESSURE: 396400 -110.04 -287.834 320.343 -192.148 36.4233 168.013 297.559 125.054 -165.21 GPRESSURE: 396400 -67.4453 -150.53 377.821 -300.164 24.9083 115.927 244.686 44.4315 -113.563 PRESSAVG: 396400 -39.3607 -109.42 74.6851 -5.97052 -2.3527 39.9803 68.4719 27.2552 94.5602 GPRESSAVG: 396400 -34.768 -114.522 66.298 0.295278 -2.28375 37.401 88.8282 22.1071 91.6318 TIMING: 396400 CPU: 1261.92, 0.00340192/step Wall: 1261.92, 0.00340191/step, 0.0978995 hours remaining, 237.167969 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: 396400 3950.1850 20495.6577 14630.2658 241.8683 -203056.9015 3045.4580 122.4176 0.0000 51905.1049 -108665.9441 298.2994 -160571.0490 -108322.1936 299.2351 -79.6090 -52.0333 764561.0269 17.6156 18.1933 PRESSURE: 396440 -172.456 -42.2993 42.1922 23.5432 -29.1559 289.983 21.1439 219.218 -144.962 GPRESSURE: 396440 -132.915 -34.8683 -38.3462 27.4781 -38.0725 318.97 95.8988 271.755 -101.078 PRESSAVG: 396440 56.4643 -37.3325 57.0447 40.716 8.60759 7.69795 32.5431 -53.9131 -30.4403 GPRESSAVG: 396440 48.6834 -30.6472 69.4653 42.5599 12.6934 -0.554007 20.38 -53.9648 -28.4745 TIMING: 396440 CPU: 1262.05, 0.00313171/step Wall: 1262.05, 0.00313172/step, 0.0900892 hours remaining, 237.167969 MB of memory in use. ENERGY: 396440 3943.2094 20365.1147 14674.0437 247.1958 -202966.4624 2926.9834 117.3364 0.0000 51999.4812 -108693.0978 298.8417 -160692.5790 -108325.9079 298.6597 -115.5244 -90.6887 764271.3230 11.5439 10.9674 PRESSURE: 396480 -116.146 -299.811 83.8003 -257.507 -52.5327 47.2811 109.47 -33.5525 -198.109 GPRESSURE: 396480 -136.687 -353.921 134.109 -215.514 37.6849 -66.6051 212.364 48.532 -191.001 PRESSAVG: 396480 -82.8205 -81.0617 44.4435 -27.2099 10.5204 196.127 30.6959 115.99 -34.2633 GPRESSAVG: 396480 -74.3801 -82.9133 46.644 -34.9385 11.5846 207.336 25.417 125.367 -42.3519 TIMING: 396480 CPU: 1262.17, 0.00312519/step Wall: 1262.17, 0.00312519/step, 0.0898667 hours remaining, 237.167969 MB of memory in use. ENERGY: 396480 3933.2782 20455.0274 14604.6702 246.2032 -202960.5657 2953.3449 116.0256 0.0000 51954.0559 -108697.9602 298.5807 -160652.0161 -108337.9978 298.8420 -122.2625 -96.6678 764668.4297 -35.5212 -35.0491 PRESSURE: 396520 -52.1415 -244.457 229.473 -213.174 87.7614 55.7805 252.072 -20.2337 -30.3805 GPRESSURE: 396520 34.4991 -102.435 160.735 -113.528 48.2579 184.442 270.888 -147.045 -12.0035 PRESSAVG: 396520 35.335 -98.7244 -33.9582 -53.1543 -71.2527 60.7042 4.78325 -19.0045 -18.3499 GPRESSAVG: 396520 29.189 -93.0373 -46.0943 -46.6718 -70.3555 55.9669 10.5349 -27.0961 -13.8285 TIMING: 396520 CPU: 1262.3, 0.00314087/step Wall: 1262.3, 0.00314087/step, 0.0902825 hours remaining, 237.167969 MB of memory in use. ENERGY: 396520 3952.3842 20458.6559 14648.2101 237.1088 -202926.4095 2751.6455 115.2807 0.0000 52112.8108 -108650.3136 299.4930 -160763.1244 -108286.8942 298.2641 1.7465 23.5845 764375.2789 -18.0892 -18.3317 PRESSURE: 396560 -338.527 22.5112 -123.282 23.507 -480.777 21.0536 -156.081 -19.4718 -4.91134 GPRESSURE: 396560 -298.264 27.9788 -27.2203 19.8018 -433.432 25.8143 -54.4382 34.0684 -3.73436 PRESSAVG: 396560 38.5917 -28.0126 3.81994 -11.4135 -72.4904 17.3704 -3.26171 -44.7542 13.1252 GPRESSAVG: 396560 44.7238 -26.808 15.6532 -16.0191 -77.5792 14.1004 -2.86417 -37.3466 13.3453 TIMING: 396560 CPU: 1262.42, 0.00315396/step Wall: 1262.42, 0.00315396/step, 0.0906237 hours remaining, 237.167969 MB of memory in use. ENERGY: 396560 3955.0577 20509.7039 14556.3314 246.2841 -202845.4955 2722.4151 107.9480 0.0000 52160.7555 -108586.9998 299.7686 -160747.7553 -108233.0003 298.6237 -274.7382 -245.1433 764270.3761 -6.9245 -6.5034 PRESSURE: 396600 -83.8019 -179.404 180.926 -178.536 -308.964 -147.858 92.1508 -115.497 -248.687 GPRESSURE: 396600 -89.6507 -189.717 128.643 -38.2566 -218.613 -165.877 80.1651 -61.9318 -248.054 PRESSAVG: 396600 30.0862 1.33653 45.6823 0.506758 24.832 -71.5273 -15.9438 -55.74 35.0633 GPRESSAVG: 396600 20.4796 -6.93381 43.5335 10.6788 31.4665 -73.8703 -27.9008 -59.1822 38.7035 TIMING: 396600 CPU: 1262.55, 0.0031442/step Wall: 1262.55, 0.0031442/step, 0.0903083 hours remaining, 237.167969 MB of memory in use. ENERGY: 396600 3959.7428 20534.6871 14635.0190 239.5641 -202709.8451 2771.6625 117.9555 0.0000 51931.0759 -108520.1383 298.4486 -160451.2142 -108157.5702 299.5449 -213.8176 -185.4393 764753.7492 29.9938 30.2165 PRESSURE: 396640 -176.339 -273.016 312.21 -293.385 -140.241 126.068 193.268 193.046 -84.0724 GPRESSURE: 396640 -171.502 -238.206 244.456 -369.79 -108.884 132.579 166.059 -0.556194 -44.5487 PRESSAVG: 396640 -37.6614 -53.7663 37.6699 -68.5273 81.0645 45.1952 -69.3083 98.3685 -50.2907 GPRESSAVG: 396640 -30.085 -49.424 39.55 -86.3375 71.8126 52.2578 -67.5047 83.6204 -47.0947 TIMING: 396640 CPU: 1262.67, 0.00311092/step Wall: 1262.67, 0.00311091/step, 0.0893177 hours remaining, 237.167969 MB of memory in use. ENERGY: 396640 3936.3527 20440.7100 14679.7994 255.8017 -202892.3269 2675.9428 127.2314 0.0000 52182.7222 -108593.7667 299.8948 -160776.4889 -108232.5693 298.9188 -133.5508 -108.3115 765009.5058 -2.2959 -1.7890 PRESSURE: 396680 -21.3919 -157.373 239.574 -194.231 -98.5933 44.5702 166.079 114.538 -194.842 GPRESSURE: 396680 -80.2916 -127.195 301.14 -32.9051 -29.7454 45.3366 137.99 125.782 -143.212 PRESSAVG: 396680 -76.8305 60.8965 169.973 32.3051 19.6516 10.7604 75.1042 80.1822 13.1627 GPRESSAVG: 396680 -79.5306 60.2807 161.877 43.2165 24.5566 3.0324 80.2703 94.1759 10.0552 TIMING: 396680 CPU: 1262.8, 0.00313223/step Wall: 1262.8, 0.00313224/step, 0.0898952 hours remaining, 237.167969 MB of memory in use. ENERGY: 396680 3968.6406 20676.1986 14691.4840 237.2111 -203179.2186 2875.0614 108.6827 0.0000 52020.2414 -108601.6988 298.9610 -160621.9402 -108249.1072 299.3008 -104.9426 -84.4163 764958.3684 -14.6721 -14.9729 PRESSURE: 396720 -296.677 113.052 -349.52 30.9076 -15.4306 158.682 -358.261 147.028 69.8509 GPRESSURE: 396720 -75.6226 -7.0715 -399.663 -75.0983 -133.897 157.613 -338.95 189.435 60.3861 PRESSAVG: 396720 36.7981 -25.9609 -33.3857 -79.9893 -12.0938 64.7522 -71.2557 93.9724 15.0858 GPRESSAVG: 396720 41.2422 -26.8945 -34.1254 -81.4605 -15.9272 66.4145 -70.8951 99.6997 14.6516 TIMING: 396720 CPU: 1262.92, 0.00313788/step Wall: 1262.92, 0.00313788/step, 0.0900222 hours remaining, 237.167969 MB of memory in use. ENERGY: 396720 3992.3159 20427.2134 14602.6896 238.8241 -202894.8808 2640.5885 116.4066 0.0000 52174.4624 -108702.3803 299.8474 -160876.8427 -108339.5495 299.5067 -80.7523 -49.7111 765030.8573 13.2634 13.3222 PRESSURE: 396760 232.487 29.7609 141.372 -74.243 86.4615 253.454 198.05 215.641 200.305 GPRESSURE: 396760 145.128 40.6888 196.003 -9.08579 160.849 288.517 245.507 139.202 286.884 PRESSAVG: 396760 -24.83 25.4982 -79.3198 -73.1868 31.7 41.3693 -54.0849 1.80436 23.6562 GPRESSAVG: 396760 -27.1084 20.5227 -72.9943 -76.3805 38.2631 46.6422 -59.5952 -3.75947 20.224 TIMING: 396760 CPU: 1263.05, 0.00308447/step Wall: 1263.05, 0.00308447/step, 0.0884558 hours remaining, 237.167969 MB of memory in use. ENERGY: 396760 3972.2089 20518.7024 14577.0809 220.3080 -203441.4452 3209.0821 111.2749 0.0000 52237.6444 -108595.1435 300.2105 -160832.7879 -108224.5405 299.4524 173.0846 197.6200 763815.7583 10.1754 10.4596 PRESSURE: 396800 -330 -52.6796 -35.6322 -120.215 13.4626 23.4002 29.8317 61.7139 -112.627 GPRESSURE: 396800 -218.625 -171.857 -36.5 -123.987 -30.58 -41.2272 -73.3812 83.4246 -74.9447 PRESSAVG: 396800 -82.7562 33.8095 16.4445 -53.1865 62.8248 143.608 82.029 147.978 16.9791 GPRESSAVG: 396800 -77.8429 40.3228 8.00991 -54.2881 53.0804 142.469 80.0683 147.74 22.5 TIMING: 396800 CPU: 1263.17, 0.00309253/step Wall: 1263.17, 0.00309253/step, 0.0886526 hours remaining, 237.167969 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: 396800 3951.9634 20459.7548 14675.4365 236.2110 -202915.7881 2908.9404 109.5124 0.0000 52015.3589 -108558.6107 298.9330 -160573.9696 -108192.0243 299.8268 -143.0548 -108.0500 765853.1597 -0.9841 -0.7542 PRESSURE: 396840 66.9777 -106.474 -62.0723 -120.564 -338.677 -70.5198 1.16211 1.67453 -88.1042 GPRESSURE: 396840 63.3393 -127.832 63.6575 56.0492 -258.096 -72.1503 65.0673 101.2 -94.1936 PRESSAVG: 396840 107.251 -65.0075 -124.064 -101.126 -6.91069 -48.9832 -55.0446 2.73699 70.5457 GPRESSAVG: 396840 105.73 -67.1601 -120.378 -91.8527 -0.970307 -53.9089 -48.9543 4.57437 66.0814 TIMING: 396840 CPU: 1263.29, 0.00308673/step Wall: 1263.29, 0.00308673/step, 0.0884519 hours remaining, 237.167969 MB of memory in use. ENERGY: 396840 3959.9094 20529.6651 14603.6709 239.4935 -203049.8256 2765.7667 124.6579 0.0000 52182.6982 -108643.9639 299.8947 -160826.6622 -108289.4930 299.2498 -119.9345 -96.3166 766525.1242 56.9620 56.9471 PRESSURE: 396880 -136.424 -56.9541 2.74956 -15.8234 -27.9562 -77.3748 13.2333 -6.53027 347.188 GPRESSURE: 396880 -2.51748 -108.348 -2.88322 -14.4608 -79.191 -112.099 -55.2426 -97.7739 343.769 PRESSAVG: 396880 24.169 -67.5304 43.3768 -49.7419 -0.925778 -46.4015 80.9411 38.2925 -8.20007 GPRESSAVG: 396880 23.6693 -64.0215 45.2932 -52.2047 -2.07995 -44.5753 84.2774 37.7297 -6.58461 TIMING: 396880 CPU: 1263.42, 0.00310283/step Wall: 1263.42, 0.00310283/step, 0.0888788 hours remaining, 237.167969 MB of memory in use. ENERGY: 396880 3961.8880 20292.7015 14636.9474 232.1876 -202652.6346 2709.6962 112.5964 0.0000 52039.9755 -108666.6422 299.0745 -160706.6177 -108302.3799 299.1446 60.9361 87.3534 765900.8367 5.0144 5.0016 PRESSURE: 396920 66.3669 -130.472 -76.7219 -107.779 -7.96331 22.4288 -141.487 113.799 117.53 GPRESSURE: 396920 77.4935 -31.9676 -34.1344 -61.3961 105.399 0.63326 -152.738 -27.7207 64.8336 PRESSAVG: 396920 -108.679 -94.3963 17.2483 -58.101 58.5203 -94.6824 -11.47 -7.39733 -77.8637 GPRESSAVG: 396920 -110.193 -88.4963 13.6842 -60.1268 59.4865 -87.9963 -15.985 -14.5172 -77.2458 TIMING: 396920 CPU: 1263.54, 0.00311363/step Wall: 1263.54, 0.00311363/step, 0.0891537 hours remaining, 237.167969 MB of memory in use. ENERGY: 396920 3908.1968 20303.3797 14649.5712 253.6201 -202525.7806 2793.3350 110.2342 0.0000 51795.9918 -108711.4518 297.6723 -160507.4436 -108340.0366 298.0920 58.6446 82.5755 766093.8496 -42.6741 -42.6507 PRESSURE: 396960 -30.1787 -109.43 125.923 -93.9714 -173.409 -131.678 44.0383 -53.1605 7.5672 GPRESSURE: 396960 47.678 -42.0199 73.0404 -104.47 -139.192 -140.792 189.231 20.3927 -28.4557 PRESSAVG: 396960 44.0955 77.0266 123.133 88.5392 19.7228 -90.8747 45.7101 -3.76885 11.7775 GPRESSAVG: 396960 44.0752 65.0933 130.873 93.3622 24.0248 -100.581 44.2766 -1.02777 7.54252 TIMING: 396960 CPU: 1263.67, 0.00312012/step Wall: 1263.67, 0.00312012/step, 0.0893048 hours remaining, 237.167969 MB of memory in use. ENERGY: 396960 3880.9283 20440.8812 14596.9276 266.5412 -202877.0895 2815.6939 116.1897 0.0000 52206.0096 -108553.9179 300.0287 -160759.9276 -108193.4070 298.4708 -65.3400 -39.9898 764501.9525 25.1986 25.2142 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: 397000 215.252 24.7455 -6.26646 48.0117 -104.699 4.16045 -129.322 35.2225 -9.51369 GPRESSURE: 397000 244.729 60.1914 -80.2759 -57.2924 -120.654 -37.5175 -28.4514 115.827 54.8816 PRESSAVG: 397000 -2.92066 -10.8476 -20.5788 4.98401 68.4999 -28.9005 -130.055 19.649 -39.4465 GPRESSAVG: 397000 -4.07712 -12.1982 -32.949 7.46519 66.2169 -22.0146 -128.657 16.0835 -35.7361 TIMING: 397000 CPU: 1263.95, 0.00694685/step Wall: 1263.95, 0.00694685/step, 0.198757 hours remaining, 237.167969 MB of memory in use. ENERGY: 397000 3961.6788 20553.4089 14669.0571 240.3812 -202792.4271 2840.1770 106.1908 0.0000 51847.0106 -108574.5228 297.9655 -160421.5334 -108230.4718 298.9234 33.6797 59.6522 764453.9912 8.7109 8.8012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 397000 PRESSURE: 397040 -17.0776 30.2614 -90.6598 44.6349 141.236 -18.1137 -113.063 29.8961 603.552 GPRESSURE: 397040 -69.1189 27.8235 -48.0386 77.6771 218.625 -26.5388 -284.092 -57.6123 658.933 PRESSAVG: 397040 -31.5695 -48.7922 9.08952 -27.6432 61.1765 -13.457 -72.1085 36.4806 123.204 GPRESSAVG: 397040 -30.1767 -50.1257 17.8238 -24.0602 62.2964 -12.4561 -69.3343 39.5031 121.206 TIMING: 397040 CPU: 1264.1, 0.00375088/step Wall: 1264.1, 0.00375088/step, 0.107275 hours remaining, 237.167969 MB of memory in use. ENERGY: 397040 3974.9940 20478.2972 14607.3509 242.4696 -203098.7512 3001.6388 115.6716 0.0000 52113.6453 -108564.6838 299.4978 -160678.3291 -108210.9590 298.9644 242.5701 269.4796 762934.0946 50.9368 51.1087 PRESSURE: 397080 14.5934 6.09052 -190.265 13.2574 195.601 80.9981 -172.295 157.23 52.6024 GPRESSURE: 397080 41.7383 -38.1414 -236.596 114.648 214.295 130.91 -259.366 134.617 100.235 PRESSAVG: 397080 18.5422 9.18378 -104.523 26.0353 73.4857 -74.4196 -94.9569 -15.3294 -17.3966 GPRESSAVG: 397080 20.8247 12.7558 -109.376 6.22318 70.3638 -77.1661 -106.519 -18.0965 -16.3203 TIMING: 397080 CPU: 1264.22, 0.00313249/step Wall: 1264.22, 0.00313249/step, 0.0895543 hours remaining, 237.167969 MB of memory in use. ENERGY: 397080 3897.0780 20535.1440 14626.3204 265.3142 -202920.6621 2926.9628 121.5776 0.0000 52018.0883 -108530.1768 298.9487 -160548.2651 -108165.4010 298.5603 87.5991 118.7558 764885.5155 24.8771 24.9561 PRESSURE: 397120 129.573 216.25 35.2454 251.56 49.9096 -52.8018 86.9775 37.3836 -264.071 GPRESSURE: 397120 131.993 151.869 -35.1831 202.116 94.5344 -159.156 209.959 44.8322 -218.018 PRESSAVG: 397120 -77.5163 22.4818 0.630184 46.7108 12.5361 -11.0433 26.8484 67.6235 -63.1537 GPRESSAVG: 397120 -75.8578 23.7867 7.44897 58.8437 11.1314 -9.63402 40.0996 72.9517 -62.9744 TIMING: 397120 CPU: 1264.35, 0.00312956/step Wall: 1264.35, 0.00312956/step, 0.089436 hours remaining, 237.167969 MB of memory in use. ENERGY: 397120 3969.2919 20394.9360 14614.5349 233.5392 -202652.9639 2843.9040 136.6594 0.0000 51878.0410 -108582.0574 298.1438 -160460.0985 -108217.2995 298.6539 -28.1962 2.8363 765569.5467 -42.7113 -42.5669 PRESSURE: 397160 -421.856 -290.563 140.862 -272.415 -29.3144 128.606 182.704 239.65 -28.5896 GPRESSURE: 397160 -420.873 -304.224 113.871 -195.89 60.7357 92.1414 55.3358 144.67 -44.1799 PRESSAVG: 397160 -115.204 -68.6664 90.4573 -38.7727 -100.604 -70.2207 145.207 30.3449 46.0205 GPRESSAVG: 397160 -118.262 -58.0927 91.1198 -46.8933 -95.5085 -68.0744 131.947 26.7584 42.7978 TIMING: 397160 CPU: 1264.47, 0.00311724/step Wall: 1264.47, 0.00311724/step, 0.0890491 hours remaining, 237.167969 MB of memory in use. ENERGY: 397160 4020.1139 20520.9332 14601.2223 265.3135 -202827.4223 2724.8288 125.0436 0.0000 51989.3421 -108580.6247 298.7835 -160569.9668 -108227.6594 298.8680 -159.9199 -134.7725 765618.1319 -56.5959 -56.9910 PRESSURE: 397200 -187.268 119.642 -29.1937 128.711 -351.812 -123.321 -26.4083 -52.0436 129.336 GPRESSURE: 397200 -187.274 12.0161 -64.2891 171.998 -308.09 -145.507 11.8435 -75.5685 166.02 PRESSAVG: 397200 5.391 -85.5951 29.6479 -81.2842 190.6 -66.9605 40.0382 28.5031 -12.2824 GPRESSAVG: 397200 5.86541 -96.6215 26.7503 -77.7425 184.754 -75.518 53.0705 23.5903 -5.76978 TIMING: 397200 CPU: 1264.6, 0.00311293/step Wall: 1264.6, 0.00311293/step, 0.0888914 hours remaining, 237.167969 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: 397200 3966.2984 20425.6991 14620.6817 255.5423 -202903.3895 2678.8852 114.3382 0.0000 52203.4738 -108638.4709 300.0141 -160841.9447 -108272.8282 298.6435 -136.5814 -109.7812 764992.1500 61.2361 61.6166 PRESSURE: 397240 -326.447 42.5851 231.343 62.7243 -42.2448 -14.9944 204.917 -87.0691 192.206 GPRESSURE: 397240 -265.165 0.83071 178.345 124.075 -26.4253 -48.2183 206.33 -68.7993 191.467 PRESSAVG: 397240 40.3394 -138.352 101.908 -125.873 112.059 -70.5964 97.8064 -64.6612 71.4333 GPRESSAVG: 397240 40.8517 -128.203 99.3641 -123.598 118.297 -68.6707 93.995 -55.4633 63.4663 TIMING: 397240 CPU: 1264.72, 0.00312807/step Wall: 1264.72, 0.00312807/step, 0.089289 hours remaining, 237.167969 MB of memory in use. ENERGY: 397240 3877.9318 20378.7372 14632.8038 254.3688 -202361.5555 2613.3182 119.5387 0.0000 51839.5677 -108645.2892 297.9227 -160484.8569 -108280.9402 299.1383 -58.8287 -33.3745 766222.0978 74.6105 74.2051 PRESSURE: 397280 -359.054 86.2599 -5.78058 115.646 -113.484 365.778 -63.8484 220.062 335.847 GPRESSURE: 397280 -322.464 102.638 -84.4925 178.175 -79.1968 291.898 -53.2495 239.83 356.985 PRESSAVG: 397280 -79.5971 57.7534 13.7262 82.7194 58.562 105.574 -25.2617 -5.15639 -4.77546 GPRESSAVG: 397280 -78.5657 48.3647 15.6135 77.4503 60.1725 113.274 -27.6443 -5.01945 -7.57297 TIMING: 397280 CPU: 1264.84, 0.00309759/step Wall: 1264.84, 0.00309758/step, 0.0883844 hours remaining, 237.167969 MB of memory in use. ENERGY: 397280 3947.5737 20460.1480 14633.1128 252.0977 -202733.2437 2699.7501 122.2865 0.0000 51985.8307 -108632.4441 298.7633 -160618.2748 -108266.1803 298.4124 -45.5637 -14.8920 765407.4234 -8.6035 -8.6554 PRESSURE: 397320 128.248 -93.2458 -44.8024 -104.717 -39.4628 248.479 -136.513 135.462 36.0428 GPRESSURE: 397320 131.943 -281.564 -65.1371 -47.0871 72.555 178.811 -144.793 294.533 -11.9535 PRESSAVG: 397320 -34.3051 30.9599 29.4019 47.4337 75.0182 298.85 -52.6067 168.59 52.3928 GPRESSAVG: 397320 -35.1662 23.7324 30.6229 55.5065 71.0864 289.821 -51.3199 172.132 56.3697 TIMING: 397320 CPU: 1264.97, 0.00310851/step Wall: 1264.97, 0.00310851/step, 0.0886615 hours remaining, 237.167969 MB of memory in use. ENERGY: 397320 4020.4426 20418.4359 14609.4978 235.4582 -203203.9126 3158.1740 115.7527 0.0000 52095.3532 -108550.7981 299.3927 -160646.1513 -108178.9053 298.9055 41.6094 64.1814 764646.2393 31.0353 30.7633 PRESSURE: 397360 -53.6906 224.876 -377.818 160.202 -21.9927 -76.5295 -442.393 -153.493 -182.445 GPRESSURE: 397360 15.1363 199.646 -370.622 169.64 5.1849 -27.0838 -516.134 -28.8252 -189.208 PRESSAVG: 397360 -65.0335 27.1425 -55.544 -21.8887 -7.91815 30.6623 -143.372 -66.3123 -52.149 GPRESSAVG: 397360 -61.1153 34.2113 -62.3626 -27.3111 -8.03451 33.9416 -140.981 -70.846 -54.7496 TIMING: 397360 CPU: 1265.09, 0.00312538/step Wall: 1265.09, 0.00312538/step, 0.0891081 hours remaining, 237.167969 MB of memory in use. ENERGY: 397360 3982.6687 20414.2178 14630.9293 252.0890 -202971.8162 2946.5132 120.0114 0.0000 52151.3120 -108474.0749 299.7143 -160625.3869 -108114.9259 299.2399 -86.0429 -56.2955 766496.9474 -41.7002 -41.2998 PRESSURE: 397400 326.315 -74.4555 146.152 -135.956 -62.6214 23.3926 175.994 18.2326 426.085 GPRESSURE: 397400 335.711 10.5329 197.925 -135.688 -47.8494 -13.0025 162.419 31.468 494.044 PRESSAVG: 397400 -104.436 71.9421 -31.4847 4.44801 -38.669 46.8586 -48.7568 2.9857 16.4864 GPRESSAVG: 397400 -108.217 81.1356 -19.4427 6.96002 -38.7937 50.912 -58.0124 -5.80289 20.0133 TIMING: 397400 CPU: 1265.22, 0.00308669/step Wall: 1265.22, 0.00308669/step, 0.0879708 hours remaining, 237.167969 MB of memory in use. ENERGY: 397400 3959.6111 20546.9430 14574.2248 253.3120 -203486.2638 3388.4550 117.3984 0.0000 52225.1632 -108421.1562 300.1387 -160646.3194 -108066.9507 299.1685 229.9263 260.6352 765987.3134 -42.2062 -42.3325 PRESSURE: 397440 -209.016 171.466 -130.371 103.447 12.9347 -237.031 -46.9758 -214.393 38.1142 GPRESSURE: 397440 -142.031 270.132 -188.174 103.091 68.1267 -195.174 -84.8468 -167.822 -3.9165 PRESSAVG: 397440 -118.195 131.334 -117.359 64.4613 85.98 20.5655 -51.4541 46.9087 41.6706 GPRESSAVG: 397440 -114.105 128.331 -115.111 59.7491 84.3676 19.5801 -53.486 51.4006 39.2731 TIMING: 397440 CPU: 1265.34, 0.00309365/step Wall: 1265.34, 0.00309365/step, 0.0881348 hours remaining, 237.167969 MB of memory in use. ENERGY: 397440 3860.6004 20517.0863 14567.3731 241.0043 -203050.1398 3086.7759 113.5183 0.0000 52214.5888 -108449.1927 300.0780 -160663.7815 -108079.0207 299.9448 -52.6558 -25.9402 766984.3906 3.1518 3.1785 PRESSURE: 397480 -128.356 206.44 -263.783 147.328 144.005 -206.299 -143.257 -146.327 -421.002 GPRESSURE: 397480 -134.475 148.03 -332.405 103.448 149.129 -118.792 -71.6565 -95.0787 -329.833 PRESSAVG: 397480 -57.0548 139.571 -219.51 76.1047 100.448 -85.0842 -117.933 -49.9335 30.6033 GPRESSAVG: 397480 -65.0906 137.111 -237.17 77.3994 102.544 -86.6876 -117.765 -37.5995 36.5498 TIMING: 397480 CPU: 1265.47, 0.00311163/step Wall: 1265.47, 0.00311163/step, 0.0886124 hours remaining, 237.167969 MB of memory in use. ENERGY: 397480 3995.9994 20529.2064 14582.7820 272.2438 -203017.2330 3006.9570 104.0756 0.0000 52044.4661 -108481.5026 299.1003 -160525.9686 -108125.9249 299.6915 -135.1174 -105.0595 765671.0958 24.6655 24.6678 PRESSURE: 397520 -401.231 120.18 -33.632 61.9118 46.9419 1.47236 34.2813 28.7431 -245.544 GPRESSURE: 397520 -332.33 83.9752 17.8087 85.5011 68.622 -133.371 52.1593 37.2788 -233.797 PRESSAVG: 397520 -105.855 76.099 -103.416 14.6011 139.275 -45.1756 8.33343 -1.55956 -46.6262 GPRESSAVG: 397520 -97.9707 77.7857 -89.4842 14.6343 131.792 -46.8525 6.51085 -11.6371 -47.9304 TIMING: 397520 CPU: 1265.59, 0.00312141/step Wall: 1265.59, 0.00312141/step, 0.0888561 hours remaining, 237.167969 MB of memory in use. ENERGY: 397520 3980.9246 20528.2029 14599.6563 250.4939 -202595.8011 2753.2021 114.1982 0.0000 51872.7715 -108496.3515 298.1135 -160369.1230 -108138.9375 299.6282 -199.9445 -165.8348 766640.9350 -4.4020 -4.7032 PRESSURE: 397560 -236.999 -49.3093 286.275 -74.2354 4.22588 31.6901 281.989 67.1261 -57.3275 GPRESSURE: 397560 -200.901 -105.562 174.546 -89.6395 83.4545 124.284 250.577 55.5934 -106.192 PRESSAVG: 397560 -150.7 -38.8518 -20.21 -75.7858 165.422 -6.76062 7.57049 18.7317 -15.7085 GPRESSAVG: 397560 -158.064 -38.818 -39.0828 -68.3219 174.088 -1.76637 18.7064 12.0151 -17.7697 TIMING: 397560 CPU: 1265.71, 0.00311176/step Wall: 1265.71, 0.00311176/step, 0.0885469 hours remaining, 237.167969 MB of memory in use. ENERGY: 397560 3985.6426 20481.5169 14548.9284 249.0805 -202547.1480 2798.1717 111.4962 0.0000 51874.9794 -108497.3325 298.1262 -160372.3119 -108139.9098 298.7516 -96.7003 -74.5462 766515.2122 -0.3286 -0.5818 PRESSURE: 397600 57.206 76.0235 -265.763 73.0749 -265.704 -63.9179 -282.151 -68.0793 72.1185 GPRESSURE: 397600 94.3694 8.04975 -309.672 160.667 -224.195 -33.4976 -81.3634 -66.5762 88.6376 PRESSAVG: 397600 -83.12 -108.007 12.3322 -119.292 17.0972 -66.4166 6.40962 -51.0339 -43.0923 GPRESSAVG: 397600 -84.3338 -109.61 26.1097 -128.18 15.4731 -68.7869 8.26088 -32.9603 -41.9406 TIMING: 397600 CPU: 1265.84, 0.00312737/step Wall: 1265.84, 0.00312736/step, 0.0889561 hours remaining, 237.167969 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: 397600 3976.3065 20597.9353 14546.7511 265.7939 -202744.7942 2938.2597 110.0038 0.0000 51828.5874 -108481.1566 297.8596 -160309.7439 -108103.2934 298.3923 -45.4599 -13.7294 765366.8998 -36.3717 -36.9338 PRESSURE: 397640 -579.831 12.7298 193.998 63.5094 144.695 -196.666 169.627 -157.387 169.374 GPRESSURE: 397640 -541.73 15.296 120.172 53.8293 172.19 -211.137 -3.20613 -70.0456 204.903 PRESSAVG: 397640 -16.9942 -31.1996 -74.2531 -11.8065 51.8349 -50.5937 -95.4586 -34.643 30.5492 GPRESSAVG: 397640 -15.5718 -33.1961 -72.6673 -13.4686 53.0729 -55.1177 -106.681 -40.465 27.9263 TIMING: 397640 CPU: 1265.97, 0.00314591/step Wall: 1265.97, 0.00314591/step, 0.0894487 hours remaining, 237.167969 MB of memory in use. ENERGY: 397640 3939.5076 20530.8245 14589.1568 248.4961 -203176.4449 3035.9418 118.3567 0.0000 52245.8802 -108468.2812 300.2578 -160714.1614 -108112.2632 298.8706 -88.5873 -54.8790 764691.2213 21.7966 21.8091 PRESSURE: 397680 129.079 -210.092 -50.6983 -126.17 224.439 -10.8232 -68.782 45.0338 61.9517 GPRESSURE: 397680 165.112 -80.2217 -48.3395 -185.828 276.393 26.9644 -29.7792 9.49641 35.2213 PRESSAVG: 397680 -86.289 -56.8639 -109.84 14.7582 -123.117 4.76829 -127.749 42.618 -33.8695 GPRESSAVG: 397680 -92.7304 -60.8669 -112.045 29.4577 -120.402 2.5635 -114.176 37.2595 -30.8322 TIMING: 397680 CPU: 1266.09, 0.0031301/step Wall: 1266.09, 0.0031301/step, 0.0889643 hours remaining, 237.167969 MB of memory in use. ENERGY: 397680 4071.8366 20571.4827 14593.8462 237.5549 -203162.8035 2940.2292 112.4280 0.0000 52056.7037 -108578.7222 299.1706 -160635.4259 -108231.2120 299.9023 138.4897 158.9089 764202.6914 -81.0918 -81.3216 PRESSURE: 397720 -288.493 158.192 -10.7367 234.889 25.7892 -218.739 41.7832 -185.125 -61.4259 GPRESSURE: 397720 -217.378 62.4763 72.1089 173.665 97.0034 -152.946 -19.4317 -156.889 -84.4876 PRESSAVG: 397720 47.1636 -98.4367 -110.597 -17.6144 73.6813 -33.0755 -98.1429 22.182 -2.32828 GPRESSAVG: 397720 54.2167 -86.1766 -106.674 -31.8035 66.5853 -30.6472 -101.88 22.2104 -1.95715 TIMING: 397720 CPU: 1266.21, 0.00310429/step Wall: 1266.21, 0.00310429/step, 0.0881963 hours remaining, 237.167969 MB of memory in use. ENERGY: 397720 3961.8518 20541.2036 14595.8771 249.4085 -203178.6569 3082.6608 117.2877 0.0000 52005.1034 -108625.2639 298.8740 -160630.3673 -108253.8100 299.6137 -108.0432 -68.2873 764841.7614 39.5056 39.6150 PRESSURE: 397760 -15.7849 -12.8498 -221.623 44.8113 56.9563 -173.187 -140.706 -155.147 126.636 GPRESSURE: 397760 -1.19968 -31.6257 -202.964 78.6154 176.201 -132.682 7.02783 -205.313 60.5363 PRESSAVG: 397760 -9.46383 6.68704 -94.6337 68.776 118.954 -21.817 -27.2454 -5.28128 -23.2481 GPRESSAVG: 397760 -13.333 -5.44169 -98.9918 78.1385 121.886 -27.7152 -35.2305 8.1036 -22.9732 TIMING: 397760 CPU: 1266.34, 0.0031159/step Wall: 1266.34, 0.0031159/step, 0.0884915 hours remaining, 237.167969 MB of memory in use. ENERGY: 397760 3932.1175 20546.2158 14563.1667 256.0396 -202966.1850 2991.4120 119.1775 0.0000 51940.9984 -108617.0575 298.5056 -160558.0559 -108244.9673 298.6406 55.9358 78.5125 765010.9405 28.7475 28.5267 PRESSURE: 397800 -4.14356 -310.596 -260.347 -243.256 194.12 279.699 -208.498 308.971 -1.85892 GPRESSURE: 397800 62.2109 -275.213 -209.344 -83.7878 210.307 200.289 -220.762 237.333 17.4518 PRESSAVG: 397800 -64.0939 -38.2713 -92.3599 33.9237 21.8586 -57.4009 -20.3355 -32.2298 -30.8123 GPRESSAVG: 397800 -64.9943 -36.0604 -92.9432 34.1102 23.1777 -48.4307 -9.36827 -44.2293 -32.215 TIMING: 397800 CPU: 1266.46, 0.0031151/step Wall: 1266.46, 0.0031151/step, 0.0884343 hours remaining, 237.167969 MB of memory in use. ENERGY: 397800 3949.3221 20459.5218 14525.0767 255.9552 -202722.4438 2873.7835 99.2857 0.0000 51876.8102 -108682.6886 298.1367 -160559.4988 -108327.2074 298.1328 62.7059 96.6565 765170.6415 -24.3492 -24.6772 PRESSURE: 397840 323.509 -185.986 78.3834 -147.261 113.777 -272.489 70.101 -260.681 -47.1277 GPRESSURE: 397840 231.638 -262.365 196.551 -157.152 234.467 -284.69 84.93 -74.682 5.71698 PRESSAVG: 397840 -175.929 -166.163 57.8233 -114.602 77.1606 -67.4135 75.8013 -42.338 13.9151 GPRESSAVG: 397840 -171.421 -170.526 58.4326 -117.393 76.3339 -73.2292 68.0086 -38.1039 11.6936 TIMING: 397840 CPU: 1266.59, 0.00314488/step Wall: 1266.59, 0.00314488/step, 0.0892447 hours remaining, 237.167969 MB of memory in use. ENERGY: 397840 4003.9350 20293.1679 14540.3835 256.4405 -202802.9258 2897.3091 111.1591 0.0000 52074.0351 -108626.4957 299.2702 -160700.5307 -108276.6305 298.5665 130.0530 157.2741 764525.7754 -28.2844 -27.7977 PRESSURE: 397880 -169.019 75.3697 165.998 55.4635 115.165 161.659 194.555 152.501 351.086 GPRESSURE: 397880 -38.1515 81.5855 120.312 -11.9166 65.9979 88.5417 67.8087 194.417 366.428 PRESSAVG: 397880 8.42541 38.0513 141.243 42.8043 -29.4412 -60.8083 151.254 -58.6987 -17.2729 GPRESSAVG: 397880 5.66329 52.3566 139.953 43.0527 -35.1441 -58.4097 144.921 -63.3926 -9.43215 TIMING: 397880 CPU: 1266.71, 0.0031226/step Wall: 1266.71, 0.0031226/step, 0.0885778 hours remaining, 237.167969 MB of memory in use. ENERGY: 397880 3891.1867 20283.1698 14516.9706 257.7320 -202768.0473 2979.7426 109.1427 0.0000 51973.2615 -108756.8414 298.6910 -160730.1029 -108398.7182 298.2513 99.0776 131.4248 764989.0974 -12.7629 -12.9710 PRESSURE: 397920 -13.3122 109.761 251.689 68.6211 -143.48 -49.99 201.17 -91.2578 -152.806 GPRESSURE: 397920 14.151 140.235 227.864 53.6235 -126.42 -51.5668 78.9333 -59.0508 -110.434 PRESSAVG: 397920 29.8271 24.1929 55.049 -11.9208 -36.9219 48.4158 47.2242 21.8921 -7.08131 GPRESSAVG: 397920 33.4319 19.6296 49.9733 -29.4891 -38.1727 46.991 62.2109 19.3566 -8.65849 TIMING: 397920 CPU: 1266.84, 0.00310449/step Wall: 1266.84, 0.00310449/step, 0.0880296 hours remaining, 237.167969 MB of memory in use. ENERGY: 397920 3928.1679 20593.4884 14518.3182 236.7176 -202999.5980 2945.5513 107.2089 0.0000 51896.6797 -108773.4661 298.2509 -160670.1458 -108411.0378 298.1135 -103.1994 -74.2344 764022.3093 -4.7254 -4.4664 PRESSURE: 397960 -188.39 -164.712 324.799 -210.039 17.2634 210.366 215.58 168.829 319.269 GPRESSURE: 397960 -83.2691 -135.595 297.372 -168.755 4.92482 189.528 274.415 236.694 298.068 PRESSAVG: 397960 6.06401 43.9322 231.668 0.52198 127.948 162.596 147.083 118.481 72.2286 GPRESSAVG: 397960 0.742665 52.7254 237.994 10.5209 139.328 159.766 140.953 120.749 64.4432 TIMING: 397960 CPU: 1266.96, 0.00311893/step Wall: 1266.96, 0.00311893/step, 0.0884045 hours remaining, 237.167969 MB of memory in use. ENERGY: 397960 4018.0567 20563.8539 14531.1672 233.1460 -202897.0160 2837.4197 108.0639 0.0000 51868.2452 -108737.0634 298.0875 -160605.3086 -108377.5036 299.3415 49.3808 73.2413 764660.1448 68.7470 68.1712 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 -262.947 102.878 56.2605 61.676 280.007 134.214 -45.9459 25.9443 -107.101 GPRESSURE: 398000 -200.535 26.77 89.1719 26.9296 211.127 91.5746 -84.847 89.5481 -21.3993 PRESSAVG: 398000 42.8205 -9.51658 173.233 -50.4234 56.5705 211.716 51.9408 144.495 -22.9902 GPRESSAVG: 398000 46.4811 -15.2485 170.573 -47.5832 48.0917 216.544 45.0991 148.655 -16.5954 TIMING: 398000 CPU: 1267.21, 0.00607902/step Wall: 1267.21, 0.00607902/step, 0.172239 hours remaining, 237.167969 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: 398000 3987.0115 20472.8540 14639.4429 256.7340 -203179.5193 3043.4694 115.9435 0.0000 51904.2815 -108759.7826 298.2946 -160664.0640 -108411.3599 298.8532 -30.0135 -3.6025 764354.2650 25.4669 25.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 398000 PRESSURE: 398040 254.648 -35.6536 111.191 -103.337 88.0083 231.829 102.668 92.2271 304.573 GPRESSURE: 398040 286.927 77.4664 99.9209 -161.334 177.046 347.008 0.311649 36.459 250.694 PRESSAVG: 398040 -46.5653 -27.1807 95.8174 -79.3635 -72.8882 220.967 49.5259 92.5038 56.0872 GPRESSAVG: 398040 -45.4111 -25.7793 96.3922 -74.9751 -67.9526 221.558 59.7627 85.107 49.648 TIMING: 398040 CPU: 1267.35, 0.0035526/step Wall: 1267.35, 0.0035526/step, 0.100618 hours remaining, 237.167969 MB of memory in use. ENERGY: 398040 3921.0543 20310.5489 14617.7160 255.8306 -203053.5565 3085.4772 116.3819 0.0000 51956.4874 -108790.0603 298.5946 -160746.5476 -108426.7093 298.3385 215.7430 238.2222 764412.2720 -21.1221 -21.2385 PRESSURE: 398080 -66.2803 134.844 -144.69 125.026 190.356 82.378 -150.51 -70.878 -49.3578 GPRESSURE: 398080 -52.4169 91.2914 -78.1624 49.5221 184.232 130.265 -50.1257 -130.44 31.4472 PRESSAVG: 398080 35.9126 17.4635 61.19 -31.0416 38.5422 190.487 59.9953 42.8702 37.9608 GPRESSAVG: 398080 37.0089 14.457 67.1614 -38.1608 32.6381 191.987 57.7763 49.1635 43.5843 TIMING: 398080 CPU: 1267.47, 0.00310327/step Wall: 1267.47, 0.00310327/step, 0.0878571 hours remaining, 237.167969 MB of memory in use. ENERGY: 398080 3915.9602 20489.7784 14647.2743 247.2207 -203214.1040 2931.3326 121.6118 0.0000 52203.1189 -108657.8071 300.0120 -160860.9260 -108298.5925 299.7062 24.9059 54.4208 763503.4514 37.4718 37.7438 PRESSURE: 398120 -142.461 -110.629 139.04 -39.9266 120.459 31.933 158.495 5.34937 -172.803 GPRESSURE: 398120 -97.6441 -124.792 148.097 54.1144 158.414 48.8872 81.0708 -88.2376 -170.356 PRESSAVG: 398120 -16.5743 -49.6986 77.6737 -7.4129 5.05685 94.238 71.2463 0.373074 18.296 GPRESSAVG: 398120 -20.4437 -48.334 64.4189 -1.07169 11.5849 89.3874 71.5345 -6.7311 14.771 TIMING: 398120 CPU: 1267.6, 0.00308527/step Wall: 1267.6, 0.00308527/step, 0.0873132 hours remaining, 237.167969 MB of memory in use. ENERGY: 398120 3974.8744 20421.8413 14591.2595 249.6760 -202983.6955 2867.7932 117.1767 0.0000 52062.0368 -108699.0375 299.2012 -160761.0743 -108337.3960 298.2495 -64.9350 -36.5287 764295.8414 2.2595 1.9707 PRESSURE: 398160 -56.0401 -243.148 94.8275 -191.054 215.886 21.0113 187.493 149.573 -212.063 GPRESSURE: 398160 -44.0823 -259.959 37.1393 -211.078 202.823 -27.637 57.6352 231.826 -138.246 PRESSAVG: 398160 -124.383 -109.3 -73.6934 -47.4041 139.728 -33.4523 -18.7434 10.1928 0.448969 GPRESSAVG: 398160 -116.486 -103.657 -64.9795 -61.85 131.232 -34.3469 -26.4293 18.709 1.97212 TIMING: 398160 CPU: 1267.72, 0.00311494/step Wall: 1267.72, 0.00311494/step, 0.0881182 hours remaining, 237.167969 MB of memory in use. ENERGY: 398160 3991.8820 20561.3062 14547.0406 264.0151 -203416.0041 3098.6969 106.8090 0.0000 51938.8814 -108907.3729 298.4935 -160846.2542 -108556.9076 298.5678 -17.4054 6.8315 764203.8674 5.2647 5.5728 PRESSURE: 398200 31.2261 399.065 -18.9955 385.907 310.236 -152.256 96.2786 -17.5671 -139.656 GPRESSURE: 398200 101.882 195.539 -64.9401 446.251 339.954 -148.142 173.627 20.1309 -155.838 PRESSAVG: 398200 -22.7588 26.069 -32.3903 52.8204 -68.2326 -86.7853 76.5454 63.6969 4.89515 GPRESSAVG: 398200 -31.6744 11.7277 -33.2492 72.0794 -61.4729 -76.1963 87.8007 57.3363 6.40612 TIMING: 398200 CPU: 1267.85, 0.00312619/step Wall: 1267.85, 0.0031262/step, 0.0884019 hours remaining, 237.167969 MB of memory in use. ENERGY: 398200 3966.1244 20340.1749 14548.7121 258.6128 -203010.4204 2866.2256 111.6523 0.0000 52046.4037 -108872.5146 299.1114 -160918.9184 -108502.2976 298.2223 67.2688 95.3323 765729.3753 -28.6988 -28.9137 PRESSURE: 398240 -37.883 -54.8001 -213.063 -143.584 118.445 176.898 -95.5647 193.991 123.171 GPRESSURE: 398240 17.8493 -130.655 -252.323 -127.978 155.109 196.052 129.947 107.554 117.373 PRESSAVG: 398240 -100.93 53.0669 -77.102 -4.45517 48.5628 36.1964 46.2712 98.7382 -15.7621 GPRESSAVG: 398240 -94.6607 59.8009 -74.0374 -15.1853 50.0352 31.3615 42.0359 99.6448 -21.7769 TIMING: 398240 CPU: 1267.97, 0.00311656/step Wall: 1267.97, 0.00311656/step, 0.0880947 hours remaining, 237.167969 MB of memory in use. ENERGY: 398240 3920.4223 20459.8818 14582.0182 244.2542 -203054.1356 2919.3010 111.4923 0.0000 51914.5359 -108902.2300 298.3536 -160816.7659 -108547.3656 298.3705 67.9108 96.7771 764663.4180 -22.7097 -22.1341 PRESSURE: 398280 57.962 -28.7545 15.3937 -139.889 -264.855 -275.728 65.456 -228.528 -307.327 GPRESSURE: 398280 -50.8119 -77.6873 -24.8649 -69.575 -231.649 -140.307 53.3639 -216.19 -166.222 PRESSAVG: 398280 44.0474 60.0571 -63.5922 -39.4663 26.181 14.8087 26.2163 48.8361 -6.41061 GPRESSAVG: 398280 37.3782 52.9297 -66.2847 -33.977 22.2786 9.33382 23.9465 69.878 1.27755 TIMING: 398280 CPU: 1268.1, 0.00313094/step Wall: 1268.1, 0.00313094/step, 0.0884665 hours remaining, 237.167969 MB of memory in use. ENERGY: 398280 3923.8273 20562.4114 14556.6098 250.9824 -202918.8813 2772.4176 107.0643 0.0000 51774.9653 -108970.6033 297.5514 -160745.5686 -108615.4868 298.2724 -171.4066 -149.5611 766017.2083 21.2726 20.3114 PRESSURE: 398320 75.7973 -17.2084 -144.704 -129.822 12.5789 -63.4966 -154.429 -44.2465 -126.652 GPRESSURE: 398320 157.766 -79.1944 -77.1457 -48.0799 -34.5981 -68.1809 -209.617 -7.75948 -62.7553 PRESSAVG: 398320 40.7858 -12.1224 40.0644 -128.65 -2.19368 -26.7147 55.0558 14.6477 7.96661 GPRESSAVG: 398320 44.7749 -9.23263 48.7735 -130.15 -3.13508 -24.8343 55.0997 -9.57928 4.83059 TIMING: 398320 CPU: 1268.22, 0.00313557/step Wall: 1268.22, 0.00313558/step, 0.0885626 hours remaining, 237.167969 MB of memory in use. ENERGY: 398320 3943.8164 20325.2990 14568.6271 249.2789 -202991.9973 2947.9352 115.7844 0.0000 51991.3669 -108849.8894 298.7951 -160841.2563 -108479.0933 298.4727 -12.7584 20.1376 765353.3914 15.5196 15.4901 PRESSURE: 398360 98.1063 -43.8601 -133.968 -109.694 118.852 41.3701 -191.987 28.4962 229.29 GPRESSURE: 398360 128.876 32.002 -129.832 -118.653 120.974 34.6562 -49.49 26.6287 275.797 PRESSAVG: 398360 108.389 16.322 -3.30404 -73.927 -106.462 10.2751 -43.6265 12.687 60.119 GPRESSAVG: 398360 111.039 21.2691 -10.7424 -65.698 -104.266 7.69429 -42.6288 17.2278 55.8622 TIMING: 398360 CPU: 1268.35, 0.0031451/step Wall: 1268.35, 0.0031451/step, 0.0887966 hours remaining, 237.167969 MB of memory in use. ENERGY: 398360 4016.1800 20430.2047 14607.3886 252.8354 -203000.9682 2993.2426 124.4586 0.0000 51765.3901 -108811.2683 297.4964 -160576.6584 -108453.9393 297.8643 148.7494 175.2154 764923.2953 20.6818 20.8784 PRESSURE: 398400 -344.973 -89.1815 170.338 -105.117 -344.406 39.1519 123.624 -22.4851 -153.757 GPRESSURE: 398400 -314.37 -139.58 260.942 -218.908 -391.272 25.8516 78.1446 -27.7721 -45.9732 PRESSAVG: 398400 -96.2692 -32.4674 91.2711 -74.3532 32.2692 -35.3638 40.8254 -81.3885 -6.80136 GPRESSAVG: 398400 -104.212 -35.5818 87.6721 -87.7678 29.4948 -24.2638 41.5111 -75.3973 2.00055 TIMING: 398400 CPU: 1268.47, 0.00313273/step Wall: 1268.47, 0.00313273/step, 0.0884125 hours remaining, 237.167969 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: 398400 4074.1942 20230.7904 14657.3577 241.9260 -202920.4164 2683.3436 123.5113 0.0000 51999.6308 -108909.6623 298.8426 -160909.2930 -108542.2537 298.5715 -281.0451 -250.5384 766366.4688 -23.6004 -24.2389 PRESSURE: 398440 -446.52 53.9745 6.03197 68.5815 -402.238 -86.9849 -18.829 -182.968 -260.991 GPRESSURE: 398440 -469.336 112.911 97.9888 98.7456 -273.23 -32.8257 -79.6498 -73.6622 -277.842 PRESSAVG: 398440 23.3056 -91.0989 16.0007 -93.2365 -50.0994 107.97 -18.085 32.9342 -55.9556 GPRESSAVG: 398440 26.2266 -80.8016 19.529 -88.0998 -51.0421 100.06 -14.9161 30.6602 -55.7145 TIMING: 398440 CPU: 1268.6, 0.00312856/step Wall: 1268.6, 0.00312856/step, 0.0882601 hours remaining, 237.167969 MB of memory in use. ENERGY: 398440 3958.4795 20391.0038 14575.8150 240.4942 -202727.7914 2695.4056 110.2698 0.0000 51848.1711 -108908.1524 297.9722 -160756.3235 -108554.8347 298.1637 -369.9161 -340.1359 766763.1200 -27.5832 -26.8433 PRESSURE: 398480 -310.007 -239.404 103.779 -208.632 -200.408 -37.9733 158.663 -148.82 -479.948 GPRESSURE: 398480 -200.203 -203.147 40.4233 -202.927 -369.285 40.6916 229.477 -201.925 -374.229 PRESSAVG: 398480 20.4799 -2.71899 18.5192 17.8395 -63.8764 80.4384 28.3592 -26.7252 6.67115 GPRESSAVG: 398480 15.7389 -3.56804 27.8098 3.40468 -59.9559 86.1112 14.257 -24.9209 5.03154 TIMING: 398480 CPU: 1268.72, 0.00312681/step Wall: 1268.72, 0.00312681/step, 0.0881761 hours remaining, 237.167969 MB of memory in use. ENERGY: 398480 4049.9203 20367.7512 14575.0200 254.2886 -203078.9212 2927.2184 106.7366 0.0000 51895.7730 -108902.2132 298.2457 -160797.9862 -108540.8860 298.1627 -330.1211 -314.5720 767096.9133 -12.2418 -13.0618 PRESSURE: 398520 66.0399 -0.190644 -230.487 60.899 -197.65 23.8681 -161.003 -2.36768 131.668 GPRESSURE: 398520 98.2444 43.1178 -310.377 97.4751 -119.21 85.3065 -146.563 57.3588 121.964 PRESSAVG: 398520 -130.56 -61.247 -85.9884 -9.62139 25.0781 94.5946 -14.8689 28.2437 88.5245 GPRESSAVG: 398520 -121.951 -56.3172 -99.2315 1.7928 26.4473 95.2712 -8.11761 19.8569 81.9737 TIMING: 398520 CPU: 1268.85, 0.00312725/step Wall: 1268.85, 0.00312725/step, 0.0881537 hours remaining, 237.167969 MB of memory in use. ENERGY: 398520 4008.3541 20449.6514 14594.7148 231.6803 -203134.8334 2976.3912 108.2173 0.0000 51765.9533 -108999.8712 297.4996 -160765.8245 -108647.3767 297.8292 0.0192 33.6662 765846.3074 -5.6526 -4.5099 PRESSURE: 398560 -66.2955 -22.6569 122.694 46.281 280.711 68.7516 151.792 107.485 -190.42 GPRESSURE: 398560 -82.1316 -98.0645 44.9861 83.1758 279.845 151.046 187.311 -17.8881 -106.945 PRESSAVG: 398560 -53.643 -45.8136 4.63665 17.2856 107.632 66.1125 39.9802 86.7126 -112.093 GPRESSAVG: 398560 -57.1926 -56.9863 10.0756 13.9726 104.41 65.1414 42.8515 82.7492 -105.311 TIMING: 398560 CPU: 1268.97, 0.00314362/step Wall: 1268.97, 0.00314362/step, 0.0885803 hours remaining, 237.167969 MB of memory in use. ENERGY: 398560 4020.3437 20493.3860 14598.5442 249.6831 -203006.7185 2787.2547 105.1033 0.0000 51823.3187 -108929.0848 297.8293 -160752.4034 -108570.2241 298.0868 7.9985 30.2562 765482.8385 -19.3679 -19.3645 PRESSURE: 398600 37.3338 -74.1605 -86.9438 -19.8571 114.163 192.007 -61.9926 215.769 -200.224 GPRESSURE: 398600 110.364 -22.261 -52.8294 29.8685 110.527 60.6397 -104.899 98.7997 -177.126 PRESSAVG: 398600 69.3084 -115.58 -22.9606 -47.6756 -44.3982 -29.6717 7.16577 14.0702 20.6899 GPRESSAVG: 398600 69.573 -110.347 -19.5571 -41.3756 -42.0444 -31.1667 15.1019 17.8895 17.2451 TIMING: 398600 CPU: 1269.1, 0.00313378/step Wall: 1269.1, 0.00313378/step, 0.0882681 hours remaining, 237.167969 MB of memory in use. ENERGY: 398600 4026.0366 20399.2464 14594.1474 238.3836 -203338.1379 3174.6605 111.1238 0.0000 51935.0994 -108859.4403 298.4717 -160794.5397 -108499.8174 298.4711 -16.2425 14.5884 764596.3588 15.2000 14.9245 PRESSURE: 398640 -248.387 121.177 56.0648 113.261 -275.489 -222.181 91.9172 -191.492 -14.3597 GPRESSURE: 398640 -232.154 -9.98282 -25.8362 87.2804 -230.788 -110.726 82.6383 -129.335 -10.991 PRESSAVG: 398640 36.8837 -67.2803 45.7344 -42.7065 -50.5233 -38.8272 76.2706 -9.9322 -35.2567 GPRESSAVG: 398640 38.3607 -74.002 39.8246 -46.3362 -54.6602 -33.3804 63.7468 -9.82991 -33.4992 TIMING: 398640 CPU: 1269.22, 0.00311689/step Wall: 1269.22, 0.00311688/step, 0.0877576 hours remaining, 237.167969 MB of memory in use. ENERGY: 398640 4011.5159 20387.6654 14592.2777 246.0397 -203302.2798 3000.4707 115.8802 0.0000 51981.7049 -108966.7252 298.7396 -160948.4301 -108600.9100 298.6477 -179.4118 -157.9777 764783.9529 -16.2988 -16.5996 PRESSURE: 398680 164.878 -102.109 -88.4918 -103.244 146.387 -40.8195 -84.106 -76.0213 53.443 GPRESSURE: 398680 230.386 -82.0936 -100.823 1.66763 231.082 -68.4174 6.02598 -102.26 -12.392 PRESSAVG: 398680 33.5176 -125.51 -125.374 -135.267 -118.661 -59.6286 -98.1729 -53.9761 32.5777 GPRESSAVG: 398680 37.8623 -126.511 -125.676 -127.939 -122.384 -70.5715 -94.1376 -55.8562 30.928 TIMING: 398680 CPU: 1269.35, 0.0031376/step Wall: 1269.35, 0.0031376/step, 0.0883061 hours remaining, 237.167969 MB of memory in use. ENERGY: 398680 3979.8020 20308.4255 14592.5696 237.5600 -203166.8761 3041.5250 121.8886 0.0000 51984.9546 -108900.1508 298.7582 -160885.1054 -108536.0859 297.9948 121.5692 149.6920 763736.9382 -17.5219 -17.8647 PRESSURE: 398720 -148.595 25.831 227.336 21.9354 -205.351 283.987 182.28 197.903 -16.1026 GPRESSURE: 398720 -112.712 -139.072 220.889 -25.4492 -193.563 256.155 259.187 202.454 5.20935 PRESSAVG: 398720 -0.555237 -37.2937 35.9319 -39.3497 96.2704 102.496 15.7666 48.79 -16.6958 GPRESSAVG: 398720 -7.45428 -48.7646 26.0979 -35.9614 104.128 103.887 17.8747 63.4002 -17.2026 TIMING: 398720 CPU: 1269.47, 0.00310673/step Wall: 1269.47, 0.00310673/step, 0.0874026 hours remaining, 237.167969 MB of memory in use. ENERGY: 398720 3966.8093 20400.3068 14577.1343 247.6120 -202933.6377 2725.3539 115.0521 0.0000 52170.9039 -108730.4655 299.8269 -160901.3694 -108372.0000 298.7729 -123.3494 -100.3552 764081.3750 26.3398 26.4903 PRESSURE: 398760 -327.734 -300.565 77.1951 -301.233 74.6848 89.4133 55.8461 -57.6183 -439.029 GPRESSURE: 398760 -257.421 -188.908 -13.6611 -82.0987 109.059 81.4672 2.34464 -81.2912 -458.01 PRESSAVG: 398760 45.786 -109.825 73.466 -112.655 -40.8192 77.2909 28.6236 -41.3427 55.6463 GPRESSAVG: 398760 49.1507 -98.976 90.7808 -109.662 -50.6207 78.2506 22.9769 -52.7232 59.0208 TIMING: 398760 CPU: 1269.6, 0.00315022/step Wall: 1269.6, 0.00315022/step, 0.0885912 hours remaining, 237.167969 MB of memory in use. ENERGY: 398760 4055.6418 20524.9156 14558.5443 246.4125 -203241.1413 2844.3412 107.0756 0.0000 52116.1767 -108788.0336 299.5124 -160904.2103 -108430.7183 298.7479 -230.6927 -202.1241 763274.8152 20.2044 19.1836 PRESSURE: 398800 280.499 156.516 -86.2241 161.682 190.705 428.737 -83.7744 291.572 445.943 GPRESSURE: 398800 221.902 -7.11726 6.6326 0.571872 358.434 431.587 -116.523 234.66 424.496 PRESSAVG: 398800 30.4607 -6.42544 6.34591 -8.02276 63.6801 175.037 2.82363 24.5098 27.4925 GPRESSAVG: 398800 25.8906 -5.21232 -4.18041 -22.2327 71.8501 174.284 5.80436 27.6657 24.6716 TIMING: 398800 CPU: 1269.72, 0.00311927/step Wall: 1269.72, 0.00311927/step, 0.0876862 hours remaining, 237.167969 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: 398800 3927.3634 20469.8315 14649.3590 246.3862 -203750.1523 3451.2830 117.1201 0.0000 52094.5453 -108794.2640 299.3881 -160888.8092 -108439.8847 299.2772 305.7155 334.9440 761513.7583 40.5444 40.8041 PRESSURE: 398840 -208.709 -181.191 5.24234 -169.85 280.327 -79.1262 -3.26358 -127.691 266.82 GPRESSURE: 398840 -71.4831 -145.847 63.2279 -77.9467 185.626 -41.9641 91.6703 -38.9349 291.495 PRESSAVG: 398840 -102.321 -42.5084 115.473 -30.838 21.2084 152.948 124.917 49.5806 20.9757 GPRESSAVG: 398840 -102.81 -33.6764 118.418 -33.426 18.0331 160.178 131.282 51.8274 24.4188 TIMING: 398840 CPU: 1269.85, 0.00314373/step Wall: 1269.85, 0.00314373/step, 0.0883387 hours remaining, 237.167969 MB of memory in use. ENERGY: 398840 4045.1533 20539.2477 14640.8122 243.7517 -203270.7236 3035.5656 123.0194 0.0000 51925.8526 -108717.3211 298.4186 -160643.1737 -108355.6597 298.5979 112.8126 135.2127 763489.5687 -20.0455 -20.1194 PRESSURE: 398880 33.348 99.8948 338.687 149.695 -257.012 47.2814 232.236 172.533 -726.989 GPRESSURE: 398880 -43.879 57.234 330.843 90.5727 -130.929 111.28 201.984 103.59 -704.709 PRESSAVG: 398880 -11.0966 -72.8243 148.901 -39.6108 -17.6315 99.259 83.4098 134.205 25.6851 GPRESSAVG: 398880 -10.8943 -85.7156 141.985 -38.0873 -14.7369 100.371 77.4563 125.44 22.7156 TIMING: 398880 CPU: 1269.98, 0.00314391/step Wall: 1269.98, 0.00314391/step, 0.0883089 hours remaining, 237.167969 MB of memory in use. ENERGY: 398880 4038.9420 20530.6263 14635.5586 258.1905 -203217.6607 2758.6701 128.9481 0.0000 52074.1359 -108792.5893 299.2708 -160866.7251 -108431.7150 298.8429 -316.8843 -293.1723 763758.0046 -1.0143 -0.9719 PRESSURE: 398920 -175.896 -398.97 -3.92869 -333.938 20.4507 25.1534 -122.384 163.205 118.591 GPRESSURE: 398920 -45.4322 -308.37 100.763 -212.743 -40.8218 8.68887 -153.923 105.18 119.876 PRESSAVG: 398920 33.1727 -91.8681 94.8686 -32.8361 46.194 22.6771 -21.4861 171.622 -26.6032 GPRESSAVG: 398920 32.2528 -79.8391 104.313 -27.5148 47.2009 21.9072 -21.2748 169.201 -25.5539 TIMING: 398920 CPU: 1270.1, 0.00310968/step Wall: 1270.1, 0.00310968/step, 0.087313 hours remaining, 237.167969 MB of memory in use. ENERGY: 398920 4050.7822 20426.8132 14587.7379 251.1460 -203386.4029 3184.3744 129.5258 0.0000 51996.6058 -108759.4177 298.8252 -160756.0235 -108412.2618 299.1162 -12.2847 11.2074 761914.0391 17.5878 17.9666 PRESSURE: 398960 124.509 91.6251 -59.0206 121.426 -64.0507 -8.53292 -208.795 66.6313 -334.091 GPRESSURE: 398960 101.906 33.617 -150.714 134.529 73.4991 56.8715 -154.044 77.7615 -356.085 PRESSAVG: 398960 -28.2053 -81.7181 26.2067 -38.4879 35.5062 -66.3819 -107.344 38.9612 -16.7583 GPRESSAVG: 398960 -27.598 -102.322 21.2347 -40.7744 36.3745 -70.4157 -111.231 49.77 -18.0325 TIMING: 398960 CPU: 1270.23, 0.00314601/step Wall: 1270.23, 0.00314601/step, 0.0882979 hours remaining, 237.167969 MB of memory in use. ENERGY: 398960 4100.9004 20296.7920 14572.2764 269.5181 -203030.7272 2916.1526 124.2174 0.0000 52049.6571 -108701.2132 299.1301 -160750.8703 -108330.2769 298.5446 -91.2109 -60.2267 762570.1478 -3.1525 -3.0853 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 399000 WRITING COORDINATES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART COORDINATES PRESSURE: 399000 -174.233 -87.2248 -120.425 -90.2619 -20.1803 123.225 -221.221 126.036 480.358 GPRESSURE: 399000 -82.8565 -114.41 -133.381 -69.4727 -67.2966 144.678 -103.757 113.77 506.048 PRESSAVG: 399000 29.587 -33.8346 10.8968 -23.0788 -6.19284 57.3339 -131.044 89.4735 -46.1443 GPRESSAVG: 399000 27.5718 -15.4156 9.78027 -33.3656 -9.16721 50.9167 -126.525 92.1105 -40.6787 TIMING: 399000 CPU: 1270.4, 0.00446138/step Wall: 1270.4, 0.00446138/step, 0.125166 hours remaining, 237.167969 MB of memory in use. ENERGY: 399000 4002.7744 20518.8241 14554.1478 263.3448 -202829.9587 2701.4647 117.7571 0.0000 52015.7861 -108655.8596 298.9354 -160671.6457 -108298.3832 298.6887 95.3149 118.6315 763007.0125 -7.5834 -7.4247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 399000 WRITING VELOCITIES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 399040 -233.357 -204.17 104.742 -216.828 -12.3313 127.958 121.869 134.045 -313.956 GPRESSURE: 399040 -265.094 -234.988 120.723 -156.007 14.4908 34.7025 -63.49 225.328 -230.232 PRESSAVG: 399040 -67.1727 -51.9827 5.44626 -53.8743 -17.4747 42.7184 -32.4708 49.6879 9.09284 GPRESSAVG: 399040 -62.4992 -54.947 9.03617 -53.2767 -22.106 41.6053 -31.6292 50.951 9.13787 TIMING: 399040 CPU: 1270.58, 0.00445567/step Wall: 1270.58, 0.00445567/step, 0.124957 hours remaining, 237.167969 MB of memory in use. ENERGY: 399040 4037.9855 20529.2008 14588.3375 243.6626 -203052.9469 2862.4368 111.5500 0.0000 52032.1665 -108647.6073 299.0296 -160679.7738 -108284.2291 298.9678 -186.5480 -160.2787 762654.5906 -25.1848 -25.1558 PRESSURE: 399080 -10.6652 -199.978 4.99593 -219.933 318.635 -181.541 74.466 -150.661 -82.9607 GPRESSURE: 399080 51.8608 -251.839 118.211 -190.385 360.098 -143.567 -28.2835 -48.606 -94.7867 PRESSAVG: 399080 -27.6023 -72.3036 -31.2709 -99.2721 61.1271 -24.8287 20.4979 -16.197 -31.1766 GPRESSAVG: 399080 -28.4559 -74.8377 -30.0397 -84.3028 67.7696 -16.7886 7.53584 -20.8171 -34.6423 TIMING: 399080 CPU: 1270.71, 0.00314395/step Wall: 1270.71, 0.00314395/step, 0.0881353 hours remaining, 237.167969 MB of memory in use. ENERGY: 399080 3984.6947 20470.5550 14569.1750 250.6294 -203398.7419 3241.8521 118.2809 0.0000 52121.3852 -108642.1697 299.5423 -160763.5548 -108285.1184 299.1103 75.0029 105.7241 761706.4775 0.7828 1.5571 PRESSURE: 399120 51.1533 37.0557 -48.8512 66.7303 -45.3601 -110.813 8.8219 -35.0043 -43.2516 GPRESSURE: 399120 96.9103 10.4105 -75.2245 -37.8298 -70.3724 -110.362 -72.4908 -83.5142 6.21644 PRESSAVG: 399120 112.152 -113.945 -24.3986 -106.375 -21.5822 -95.1811 45.6272 -38.6565 70.1755 GPRESSAVG: 399120 109.052 -118.698 -23.7122 -110.227 -24.1482 -100.718 53.9325 -40.1524 74.5662 TIMING: 399120 CPU: 1270.83, 0.0031522/step Wall: 1270.83, 0.0031522/step, 0.0883317 hours remaining, 237.167969 MB of memory in use. ENERGY: 399120 3964.6424 20577.9393 14617.8100 252.7581 -203244.7534 3093.0311 117.9746 0.0000 51870.3917 -108750.2062 298.0999 -160620.5980 -108385.4809 299.7266 -12.4861 10.9181 762752.8578 53.5816 53.1567 PRESSURE: 399160 165.345 -214.512 -69.4466 -190.598 148.497 -76.6059 -74.4209 19.979 52.9294 GPRESSURE: 399160 154.33 -197.848 7.65657 -125.96 151.23 -118.453 -104.973 43.8422 133.339 PRESSAVG: 399160 34.8894 -17.1845 40.5035 8.57339 -58.8664 -34.2372 63.3629 55.8251 4.55245 GPRESSAVG: 399160 40.1736 -17.2818 41.7428 6.25435 -59.8706 -27.9222 54.2005 60.334 0.402051 TIMING: 399160 CPU: 1270.96, 0.00313932/step Wall: 1270.96, 0.00313932/step, 0.0879358 hours remaining, 237.167969 MB of memory in use. ENERGY: 399160 4001.6664 20440.9471 14627.6213 263.7601 -203408.3492 3109.7932 109.8749 0.0000 51969.1670 -108885.5193 298.6675 -160854.6863 -108519.9454 298.7586 122.2572 146.2995 763610.4915 -6.4749 -6.4317 PRESSURE: 399200 417.846 171.047 -46.5511 160.3 365.951 -180.918 -99.9639 -157.842 -322.566 GPRESSURE: 399200 337.55 81.4716 -29.439 79.8084 471.613 -87.6457 -160.44 -126.61 -254.265 PRESSAVG: 399200 -52.6482 13.2086 43.9048 17.183 -35.2609 -10.7195 18.6987 42.6176 -34.9118 GPRESSAVG: 399200 -57.9246 20.7441 37.8315 20.1605 -34.6103 -11.8992 33.7189 43.5386 -31.5629 TIMING: 399200 CPU: 1271.09, 0.0031401/step Wall: 1271.09, 0.0031401/step, 0.0879229 hours remaining, 237.167969 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: 399200 3969.3280 20642.8902 14569.9227 252.5146 -203485.4606 3293.5170 112.7924 0.0000 51870.3261 -108774.1695 298.0995 -160644.4956 -108420.8836 298.4008 153.7439 184.9659 763797.4788 -40.9403 -41.3659 PRESSURE: 399240 -62.1049 156.784 231.957 116.591 -184.539 85.1407 153.558 109.816 299.513 GPRESSURE: 399240 -28.0279 233.852 270.971 207.8 -108.225 107.335 88.627 77.9715 265.145 PRESSAVG: 399240 -5.05672 59.5358 113.975 29.8996 4.23232 91.4919 37.4525 107.029 82.8244 GPRESSAVG: 399240 -2.19201 60.8704 117.83 32.5257 9.07654 92.0483 31.8507 99.9698 74.533 TIMING: 399240 CPU: 1271.21, 0.0031269/step Wall: 1271.21, 0.0031269/step, 0.0875183 hours remaining, 237.167969 MB of memory in use. ENERGY: 399240 4011.4612 20488.4915 14590.6998 254.1683 -203341.0658 3140.7904 115.7189 0.0000 51846.8893 -108892.8464 297.9648 -160739.7357 -108536.5984 298.8854 17.6228 42.9639 763765.9781 27.3333 27.1392 PRESSURE: 399280 -127.782 -4.97383 -93.1197 -47.7575 -267.557 -126.661 -113.579 -80.2416 181.111 GPRESSURE: 399280 -176.371 -123.322 -136.091 -215.232 -212.772 -236.498 -70.0132 -102.299 251.124 PRESSAVG: 399280 8.43845 103.615 73.953 57.4506 53.2179 -88.0192 17.4554 -50.5052 10.9074 GPRESSAVG: 399280 3.11623 105.538 77.4156 41.9176 48.3017 -95.4337 4.45609 -39.833 20.6937 TIMING: 399280 CPU: 1271.34, 0.00313252/step Wall: 1271.34, 0.00313252/step, 0.087641 hours remaining, 237.167969 MB of memory in use. ENERGY: 399280 4030.4173 20487.3518 14582.3636 249.7973 -203080.2033 2661.9920 100.5574 0.0000 51987.8662 -108979.8576 298.7750 -160967.7238 -108615.9243 298.7742 -71.4093 -46.0064 765181.0880 24.1879 24.0372 PRESSURE: 399320 26.097 -175.652 7.7785 -231.421 124.018 -229.887 12.408 -160.251 202.577 GPRESSURE: 399320 73.3937 -106.55 -36.7671 -126.946 147.999 -193.806 -81.0388 -104.894 202.106 PRESSAVG: 399320 39.494 28.2287 -8.63653 -21.415 -56.3398 -163.465 -9.4546 -109.07 69.7695 GPRESSAVG: 399320 47.6802 21.5613 -9.59053 -15.6194 -60.1605 -158.188 1.50924 -121.885 65.2043 TIMING: 399320 CPU: 1271.46, 0.00312635/step Wall: 1271.46, 0.00312635/step, 0.0874336 hours remaining, 237.167969 MB of memory in use. ENERGY: 399320 3960.2018 20456.3729 14620.9325 238.6198 -203473.8003 3216.1238 111.6214 0.0000 51805.0607 -109064.8675 297.7244 -160869.9282 -108705.9876 298.1752 117.5638 141.1660 764987.0192 17.6412 17.5747 PRESSURE: 399360 7.7086 103.6 -191.146 56.9219 -50.9202 91.2326 -226.895 184.933 -115.983 GPRESSURE: 399360 28.9664 81.3584 -158.974 -6.55654 52.0418 105.548 -264.923 107.371 -167.258 PRESSAVG: 399360 -3.01254 -16.6826 42.8338 -62.8071 -22.9159 -76.8749 23.0036 17.734 12.2521 GPRESSAVG: 399360 -7.53249 -9.01811 38.0839 -62.8607 -17.3228 -77.503 18.038 19.2062 11.457 TIMING: 399360 CPU: 1271.59, 0.00313679/step Wall: 1271.59, 0.00313679/step, 0.0876907 hours remaining, 237.167969 MB of memory in use. ENERGY: 399360 4008.2527 20391.7748 14545.5491 268.5883 -203501.7692 3044.1293 120.9461 0.0000 52056.0206 -109066.5084 299.1667 -161122.5289 -108692.8021 298.0166 -53.0649 -28.7501 764553.8124 -4.5588 -4.4661 PRESSURE: 399400 204.048 -174.474 326.23 -231.343 -2.26522 -13.9167 223.213 63.5823 51.5482 GPRESSURE: 399400 246.906 -193.205 271.144 -245.799 71.171 -38.3159 39.5685 214.081 5.77881 PRESSAVG: 399400 -51.238 25.3347 29.2983 -37.6894 -118.956 -43.631 -41.3617 39.4038 -42.4116 GPRESSAVG: 399400 -50.6223 23.3322 29.126 -42.2691 -114.606 -37.4269 -33.3868 42.1806 -47.0877 TIMING: 399400 CPU: 1271.71, 0.00310895/step Wall: 1271.71, 0.00310895/step, 0.0868778 hours remaining, 237.167969 MB of memory in use. ENERGY: 399400 3977.7298 20452.6595 14545.9691 240.4974 -203312.8386 3054.0565 117.6822 0.0000 51766.8561 -109157.3880 297.5048 -160924.2441 -108797.5069 298.0804 84.4435 107.9520 763387.1542 -70.8686 -70.7719 PRESSURE: 399440 88.6416 -256.638 302.227 -276.395 5.83982 -82.2782 199.816 -7.67902 -259.74 GPRESSURE: 399440 69.6452 -204.072 389.773 -334.439 87.8144 -113.634 189.448 52.3408 -255.693 PRESSAVG: 399440 25.666 4.06605 211.672 -40.0768 -39.5491 0.629335 117.238 71.5435 7.20242 GPRESSAVG: 399440 23.8901 4.40862 207.014 -33.9983 -41.6071 -0.269184 115.958 68.9601 9.41122 TIMING: 399440 CPU: 1271.84, 0.00313152/step Wall: 1271.84, 0.00313152/step, 0.0874738 hours remaining, 237.167969 MB of memory in use. ENERGY: 399440 4025.9703 20392.0739 14566.7194 265.0026 -203566.9785 3213.5821 110.7304 0.0000 51860.9009 -109131.9989 298.0453 -160992.8998 -108775.5330 298.0850 -55.0861 -32.7445 762253.4467 -2.2269 -2.7686 PRESSURE: 399480 -75.6318 -97.4018 148.293 -102.024 -270.613 4.95377 59.126 22.273 -140.408 GPRESSURE: 399480 -105.854 -50.0311 244.214 -92.0972 -188.983 50.4658 9.86917 -15.0047 -104.907 PRESSAVG: 399480 -91.6098 -22.6501 136.561 -31.2777 61.3625 -81.9947 34.8807 -42.7516 10.1275 GPRESSAVG: 399480 -86.8123 -34.6765 150.222 -26.0691 55.2143 -84.2582 37.0815 -42.0776 11.4868 TIMING: 399480 CPU: 1271.96, 0.00311208/step Wall: 1271.96, 0.00311207/step, 0.086896 hours remaining, 237.167969 MB of memory in use. ENERGY: 399480 3902.2792 20474.6725 14509.9102 235.3596 -203127.2746 2893.0884 104.4212 0.0000 51915.1497 -109092.3939 298.3571 -161007.5436 -108726.1745 297.9306 -162.2176 -133.2478 763203.0631 -6.7066 -6.7037 PRESSURE: 399520 -200.423 -33.8765 -52.9317 -46.5735 -61.5708 -37.1585 -61.4192 -73.9167 255.715 GPRESSURE: 399520 -82.8535 -9.01969 -46.536 -24.6103 -50.9326 -49.4236 -57.9838 -39.7872 213.593 PRESSAVG: 399520 -68.0735 -44.6767 142.623 -54.5525 53.4324 -138.599 91.9877 -145.032 17.6657 GPRESSAVG: 399520 -71.9457 -26.4017 130.619 -63.9989 53.0051 -136.995 84.7572 -147.058 21.3313 TIMING: 399520 CPU: 1272.09, 0.00314599/step Wall: 1272.09, 0.00314599/step, 0.0878082 hours remaining, 237.167969 MB of memory in use. ENERGY: 399520 3948.9816 20363.4097 14627.2157 230.0427 -203030.5381 2820.3629 107.9107 0.0000 51856.7869 -109075.8280 298.0217 -160932.6149 -108711.4606 297.7168 -2.0932 26.6023 765101.4642 1.0082 0.7969 PRESSURE: 399560 -296.662 -209.895 -172.654 -225.754 215.788 172.509 -121.792 139.542 469.802 GPRESSURE: 399560 -255.078 -196.544 -222.411 -155.168 198.329 168.718 -8.03159 95.9302 518.286 PRESSAVG: 399560 -36.0613 -18.3666 -98.3774 -34.2366 47.8771 86.5154 -74.7641 48.8606 53.3379 GPRESSAVG: 399560 -34.4087 -27.3311 -98.5598 -28.4943 48.0549 90.7659 -61.6639 56.0714 52.5041 TIMING: 399560 CPU: 1272.21, 0.00313174/step Wall: 1272.21, 0.00313174/step, 0.0873755 hours remaining, 237.167969 MB of memory in use. ENERGY: 399560 3996.3010 20304.4450 14595.6359 244.6469 -203374.2397 3105.7223 109.6709 0.0000 52037.7150 -108980.1027 299.0615 -161017.8177 -108613.0046 298.1992 129.6428 153.8457 765499.6883 21.7179 22.0501 PRESSURE: 399600 -262.858 128.807 196.567 157.677 -307.416 -98.6221 280.132 -122.62 -74.013 GPRESSURE: 399600 -286.389 95.1762 260.19 181.759 -142.56 -31.2076 150.396 -231.173 -130.625 PRESSAVG: 399600 -101.343 -64.1712 -32.3885 -59.2971 61.3356 -58.9909 36.1545 -95.2673 33.0884 GPRESSAVG: 399600 -104.524 -69.9402 -25.0292 -56.4127 64.7836 -69.1356 20.9066 -102.821 32.9121 TIMING: 399600 CPU: 1272.34, 0.00313384/step Wall: 1272.34, 0.00313384/step, 0.0873993 hours remaining, 237.167969 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: 399600 3943.8541 20569.3130 14529.4617 243.0925 -203166.4964 2795.8741 109.6214 0.0000 51944.7156 -109030.5640 298.5270 -160975.2796 -108669.2412 298.2317 -214.7623 -186.5247 766197.4951 -2.3064 -2.2759 PRESSURE: 399640 38.701 -132.322 42.3545 -87.781 69.967 -271.468 114.952 -217.735 -462.649 GPRESSURE: 399640 33.1372 -139.073 79.7075 -90.7797 87.543 -269.377 37.4146 -170.057 -403.248 PRESSAVG: 399640 -92.7865 16.9358 3.72647 51.555 39.6411 19.6867 79.1886 37.6701 11.5897 GPRESSAVG: 399640 -93.8984 11.6772 4.02501 51.8283 39.4316 23.166 77.3898 41.2797 14.9301 TIMING: 399640 CPU: 1272.46, 0.00312783/step Wall: 1272.46, 0.00312783/step, 0.0871971 hours remaining, 237.167969 MB of memory in use. ENERGY: 399640 3987.8544 20413.1527 14564.6453 255.3789 -203414.5831 3291.1834 111.3876 0.0000 51911.4084 -108879.5725 298.3356 -160790.9809 -108518.3394 298.6093 -117.9936 -94.1891 764402.2372 -13.8519 -13.1789 PRESSURE: 399680 180.293 -60.8616 -99.8345 -67.0762 -196.893 253.062 12.6129 371.068 -274.573 GPRESSURE: 399680 140.284 -98.5705 -167.53 -126.235 -114.053 277.768 -6.81778 310.025 -240.641 PRESSAVG: 399680 -53.5275 -140.777 5.25607 -111.956 -10.3602 -17.6345 102.797 55.5159 7.97894 GPRESSAVG: 399680 -52.0899 -131.982 14.1935 -120.706 -11.34 -16.183 109.541 58.3256 7.38313 TIMING: 399680 CPU: 1272.59, 0.00311782/step Wall: 1272.59, 0.00311782/step, 0.0868833 hours remaining, 237.167969 MB of memory in use. ENERGY: 399680 4012.8714 20409.2928 14606.1611 245.1034 -203151.8096 2976.9749 110.5330 0.0000 52057.2275 -108733.6457 299.1736 -160790.8732 -108376.1827 298.7360 -97.0577 -71.4703 765262.8396 -18.6362 -18.6823 PRESSURE: 399720 -348.86 253.748 -206.813 175.675 -225.332 -186.406 -103.871 -8.43675 140.179 GPRESSURE: 399720 -341.965 161.373 -221.785 129.454 -93.3832 -254.378 -60.1451 -82.0401 82.1692 PRESSAVG: 399720 32.1203 77.4354 -64.5551 32.0334 66.6844 -172.392 59.3954 -6.22636 2.1479 GPRESSAVG: 399720 40.5019 75.9413 -70.0205 35.1898 59.7981 -167.67 57.5962 2.23575 3.19087 TIMING: 399720 CPU: 1272.71, 0.00311481/step Wall: 1272.71, 0.00311481/step, 0.0867648 hours remaining, 237.167969 MB of memory in use. ENERGY: 399720 4086.9917 20501.7308 14604.3372 237.3999 -203163.3581 3113.2263 114.3648 0.0000 51768.9920 -108736.3154 297.5171 -160505.3074 -108381.0693 299.0166 -144.6712 -117.7262 764756.8050 33.6509 34.4970 PRESSURE: 399760 -210.752 -55.0929 172.884 -130.908 366.165 -126.809 181.878 -53.3115 213.294 GPRESSURE: 399760 -116.617 -21.4048 146.307 -161.547 285.762 -124.67 130.51 -85.0052 264.223 PRESSAVG: 399760 -101.694 63.5849 -16.3384 -16.844 -1.03871 -1.01377 38.0907 135.002 -36.6226 GPRESSAVG: 399760 -107.881 56.825 -21.0616 -7.1872 7.73624 -10.1529 46.3283 128.429 -39.3154 TIMING: 399760 CPU: 1272.84, 0.00312785/step Wall: 1272.84, 0.00312784/step, 0.0870931 hours remaining, 237.167969 MB of memory in use. ENERGY: 399760 3988.5031 20488.9491 14660.8633 242.7502 -203050.5264 2908.6435 118.9724 0.0000 51887.4716 -108754.3733 298.1980 -160641.8449 -108397.1069 298.7406 122.9023 144.4560 765630.1142 -46.4517 -46.4868 PRESSURE: 399800 -114.387 392.641 48.169 310.556 225.147 -28.3114 -67.0881 -71.9503 -189.664 GPRESSURE: 399800 -107.268 435.44 78.2119 286.626 216.889 -29.7591 -65.1856 141.3 -101.487 PRESSAVG: 399800 3.83728 107.634 90.7758 19.1555 30.4511 -59.2062 40.8733 -42.1034 -58.8089 GPRESSAVG: 399800 1.48351 110.795 88.3815 12.9865 31.2649 -56.1555 29.0376 -41.5974 -56.2348 TIMING: 399800 CPU: 1272.96, 0.00312193/step Wall: 1272.96, 0.00312192/step, 0.0868936 hours remaining, 237.167969 MB of memory in use. ENERGY: 399800 3988.0093 20335.1452 14595.8766 244.7033 -202708.2843 2678.0005 114.1673 0.0000 51989.8673 -108762.5148 298.7865 -160752.3821 -108413.6389 299.0472 -26.3012 2.7116 764389.6019 -8.1735 -7.8288 PRESSURE: 399840 2.71959 -206.354 -23.5751 -228.209 -176.007 -76.8977 -153.463 -152.468 -138.784 GPRESSURE: 399840 -8.25642 -99.4988 94.5876 -201.026 -117.453 -58.6296 -150.981 -101.819 -122.952 PRESSAVG: 399840 -86.8191 78.4432 130.885 26.8985 48.935 52.0608 1.02699 -20.6756 94.4212 GPRESSAVG: 399840 -88.0809 78.6745 134.536 29.093 52.2179 46.6271 4.45175 -15.115 91.7036 TIMING: 399840 CPU: 1273.09, 0.00311209/step Wall: 1273.09, 0.0031121/step, 0.0865855 hours remaining, 237.167969 MB of memory in use. ENERGY: 399840 3973.5531 20512.2282 14656.3326 259.2245 -202983.6429 2801.5642 108.9864 0.0000 51937.7579 -108733.9959 298.4870 -160671.7538 -108370.1524 298.9950 -104.0239 -82.8872 764824.4823 18.8457 18.6135 PRESSURE: 399880 -292.646 -95.7835 19.1104 -62.769 -108.843 174.301 -117.566 148.159 202.99 GPRESSURE: 399880 -233.74 -198.441 -84.4449 -84.6898 -112.213 190.484 -29.6177 152.401 240.001 PRESSAVG: 399880 50.7532 -84.5836 62.0099 -77.0259 27.719 53.604 -74.5951 -5.07563 -17.8221 GPRESSAVG: 399880 55.7469 -82.4878 61.8793 -86.7295 23.2513 61.4401 -70.5248 -17.2724 -17.387 TIMING: 399880 CPU: 1273.21, 0.0031207/step Wall: 1273.21, 0.00312069/step, 0.08679 hours remaining, 237.167969 MB of memory in use. ENERGY: 399880 3941.9027 20351.6848 14702.3873 251.3906 -203215.7961 3008.0552 117.1098 0.0000 52134.2271 -108709.0386 299.6161 -160843.2657 -108350.8263 298.9478 -66.1664 -35.3174 765014.4569 20.2167 20.5371 PRESSURE: 399920 -204.234 158.73 101.102 174.054 -213.652 81.9178 -15.1251 80.3345 -199.46 GPRESSURE: 399920 -242.252 203.864 85.4827 166.732 -180.582 132.395 -47.963 40.029 -131.771 PRESSAVG: 399920 -47.8905 -13.0734 89.8711 16.627 92.1837 -37.8344 -26.6412 -40.1004 12.9165 GPRESSAVG: 399920 -49.6674 -20.3288 89.6643 28.9352 89.5416 -38.4434 -27.8151 -35.6545 16.259 TIMING: 399920 CPU: 1273.33, 0.0030945/step Wall: 1273.33, 0.0030945/step, 0.0860272 hours remaining, 237.167969 MB of memory in use. ENERGY: 399920 4003.8499 20506.0394 14605.2748 241.2761 -203012.3719 2926.4521 127.7689 0.0000 51892.6433 -108709.0674 298.2277 -160601.7107 -108349.0122 298.5818 -205.7819 -184.8682 765269.8184 19.0699 18.7111 PRESSURE: 399960 28.7768 -50.0609 57.8714 -55.9503 325.848 -15.4008 -36.8168 -60.9293 -170.951 GPRESSURE: 399960 135.371 -31.3692 -4.22066 -166.03 258.369 -21.2821 -201.07 -32.1247 -114.585 PRESSAVG: 399960 -139.741 -18.2496 56.1749 -15.348 122.086 45.529 -50.6421 14.8399 -22.5072 GPRESSAVG: 399960 -137.061 -15.7266 52.2253 -26.141 124.012 44.6248 -55.3782 16.1942 -27.2592 TIMING: 399960 CPU: 1273.46, 0.00310802/step Wall: 1273.46, 0.00310802/step, 0.0863684 hours remaining, 237.167969 MB of memory in use. ENERGY: 399960 3868.5483 20345.3178 14635.0427 252.1880 -203050.6971 2992.5916 126.2323 0.0000 52117.7207 -108713.0557 299.5213 -160830.7765 -108343.9113 298.6290 61.2246 93.0518 764501.1301 -13.3873 -13.4361 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 -52.3795 -93.4595 98.8443 -105.824 264.832 40.8039 58.9533 -52.3878 108.804 GPRESSURE: 400000 -39.9197 -38.326 124.597 -54.2929 271.339 67.6971 73.6905 13.4283 171.043 PRESSAVG: 400000 -0.394572 -75.8972 121.471 -93.2569 -21.623 94.7264 49.418 31.9777 -11.5766 GPRESSAVG: 400000 -2.36804 -67.9273 125.735 -86.4522 -19.0551 96.8138 53.0666 22.4411 -11.179 TIMING: 400000 CPU: 1273.63, 0.00435129/step Wall: 1273.63, 0.00435129/step, 0.120869 hours remaining, 237.167969 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: 400000 3966.9895 20264.3059 14673.1262 248.2107 -203381.6924 3122.6774 124.4143 0.0000 52217.0394 -108764.9290 300.0920 -160981.9684 -108394.4020 298.3038 107.0853 134.1540 763130.0607 -11.1981 -10.8674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 PRESSURE: 400040 492.199 231.714 -40.3502 218.919 -13.8051 146.779 -29.9342 57.291 198.611 GPRESSURE: 400040 474.884 171.862 -55.6626 256.503 51.5347 186.458 -13.8186 135.823 216.819 PRESSAVG: 400040 -65.9908 30.5594 32.9616 16.5174 -18.6613 135.511 27.9143 35.27 -18.9106 GPRESSAVG: 400040 -70.5136 14.0144 33.1872 19.7019 -18.5948 129.489 33.7246 47.3764 -13.2211 TIMING: 400040 CPU: 1273.79, 0.00384075/step Wall: 1273.79, 0.00384075/step, 0.106645 hours remaining, 237.167969 MB of memory in use. ENERGY: 400040 3959.9381 20267.9345 14589.8824 247.9159 -203243.5602 3143.0983 121.1856 0.0000 52208.5199 -108705.0856 300.0431 -160913.6055 -108336.2357 298.8431 225.6683 247.7458 763126.2681 -34.5209 -34.1098 PRESSURE: 400080 0.891122 126.463 33.0085 148.816 -97.4359 105.683 132.106 101.163 -297.401 GPRESSURE: 400080 56.5825 136.598 -29.9105 68.8893 -68.2274 9.21011 81.1562 40.4241 -312.923 PRESSAVG: 400080 19.0322 -42.8685 54.5592 -34.1715 23.481 -19.3284 104.782 -66.9168 80.5591 GPRESSAVG: 400080 19.1198 -29.3485 50.1148 -25.4254 26.8663 -22.9189 95.7824 -72.3604 76.7048 TIMING: 400080 CPU: 1273.91, 0.0030933/step Wall: 1273.91, 0.0030933/step, 0.0858561 hours remaining, 237.167969 MB of memory in use. ENERGY: 400080 4001.9672 20410.2666 14522.8041 257.7954 -203436.3051 3031.8190 125.1909 0.0000 52272.7732 -108813.6888 300.4123 -161086.4620 -108450.8325 298.9652 -131.3152 -108.1894 763004.1416 41.0241 40.8970 PRESSURE: 400120 313.831 -44.2617 -205.367 -55.8238 36.4242 -187.342 -100.833 -169.969 120.78 GPRESSURE: 400120 342.325 -23.338 -188.177 7.06287 80.8406 -212.127 -10.6145 -151.946 137.222 PRESSAVG: 400120 45.1247 -13.345 -60.933 -4.13526 -71.3033 -141.624 49.0712 -133.849 -87.6327 GPRESSAVG: 400120 50.8745 -12.4156 -51.7972 -14.5739 -77.1847 -128.708 48.388 -133.651 -87.0574 TIMING: 400120 CPU: 1274.03, 0.00310246/step Wall: 1274.03, 0.00310247/step, 0.0860762 hours remaining, 237.167969 MB of memory in use. ENERGY: 400120 3936.2042 20493.0180 14625.0095 250.9927 -203477.5245 3068.8102 121.9682 0.0000 52277.9451 -108703.5766 300.4421 -160981.5218 -108333.4329 299.2362 157.0119 186.7959 762221.0506 -37.9371 -37.7892 PRESSURE: 400160 148.051 23.5248 47.3898 23.8075 226.904 -119.098 171.068 -108.988 -85.6302 GPRESSURE: 400160 139.884 9.58498 80.7748 22.2218 274.008 -201.369 137.536 -80.6734 -41.1747 PRESSAVG: 400160 -12.7306 32.3095 -92.4799 19.0309 148.529 -64.8185 17.9711 -39.5873 66.3472 GPRESSAVG: 400160 -11.0312 28.165 -108.118 18.1134 147.434 -69.2895 19.5066 -41.4756 64.1651 TIMING: 400160 CPU: 1274.16, 0.00311596/step Wall: 1274.16, 0.00311596/step, 0.086416 hours remaining, 237.167969 MB of memory in use. ENERGY: 400160 4027.4694 20628.6288 14558.3373 240.6094 -202901.7413 2783.9824 126.5686 0.0000 51845.8875 -108690.2580 297.9590 -160536.1454 -108328.7634 299.4952 96.4415 124.2392 762674.2803 67.3818 66.8560 PRESSURE: 400200 478.769 -95.4773 -173.987 -77.5042 62.3689 67.2752 -121.856 0.943311 127.379 GPRESSURE: 400200 494.895 -46.5528 -186.801 -103.618 91.8169 59.587 -231.211 -23.9014 153.64 PRESSAVG: 400200 62.1341 -116.555 -125.395 -109.39 -160.592 -48.0283 -37.3876 -77.8339 -45.0744 GPRESSAVG: 400200 57.546 -111.689 -117.903 -104.252 -155.65 -43.695 -32.9324 -83.9333 -46.6474 TIMING: 400200 CPU: 1274.28, 0.00312333/step Wall: 1274.28, 0.00312333/step, 0.0865857 hours remaining, 237.167969 MB of memory in use. ENERGY: 400200 4063.1366 20497.4663 14625.9184 244.3383 -203286.9672 2992.8420 116.3663 0.0000 52075.4347 -108671.4647 299.2782 -160746.8994 -108320.3392 299.0434 222.8391 246.7838 762532.5022 -47.8442 -48.2504 PRESSURE: 400240 145.965 -166.708 -31.3349 -110.845 129.387 303.232 -47.2456 210.03 -11.5049 GPRESSURE: 400240 157.586 -175.021 -64.9313 10.868 164.855 274.798 -22.165 182.625 22.7441 PRESSAVG: 400240 0.762448 -90.6632 -4.84189 -48.9584 83.9003 53.6084 5.06232 -39.8175 31.0102 GPRESSAVG: 400240 4.17568 -93.5171 -5.85109 -59.3178 72.2784 56.1126 9.37081 -33.35 38.1829 TIMING: 400240 CPU: 1274.41, 0.00310414/step Wall: 1274.41, 0.00310414/step, 0.0860192 hours remaining, 237.167969 MB of memory in use. ENERGY: 400240 3930.2500 20544.0760 14544.3231 244.7745 -202860.2836 2889.7514 118.5653 0.0000 51968.6827 -108619.8607 298.6647 -160588.5434 -108252.4168 299.2419 87.9489 115.0619 763419.8693 38.5576 38.2123 PRESSURE: 400280 -56.656 -172.531 -165.316 -149.102 -45.4695 -60.3917 -198.847 -146.279 -309.686 GPRESSURE: 400280 -81.9411 -245.446 -155.252 -147.128 -34.7655 -85.9156 -52.6569 -117.834 -215.885 PRESSAVG: 400280 91.7983 -41.5955 -17.225 -3.24834 -86.1738 54.1371 -45.2875 -43.4666 -51.329 GPRESSAVG: 400280 86.7989 -38.3191 -26.592 -0.315442 -78.3257 47.8656 -52.0361 -39.6727 -54.5587 TIMING: 400280 CPU: 1274.53, 0.00313331/step Wall: 1274.53, 0.00313331/step, 0.0867927 hours remaining, 237.167969 MB of memory in use. ENERGY: 400280 3977.0959 20531.8006 14590.4943 257.4529 -202744.2337 2596.1909 117.5889 0.0000 52014.9802 -108658.6299 298.9308 -160673.6102 -108295.2589 298.9345 -137.2705 -110.8639 764225.6797 -15.2348 -15.3619 LDB: ============= START OF LOAD BALANCING ============== 1287.73 LDB: ============== END OF LOAD BALANCING =============== 1287.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1287.73 PRESSURE: 400320 -150.216 -45.6881 -89.4302 -18.5937 -572.289 201.716 -131.55 158.165 -199.468 GPRESSURE: 400320 -100.798 -90.2476 -29.2821 19.3949 -644.273 160.868 -134.517 84.6117 -79.9337 PRESSAVG: 400320 189.47 -51.8613 13.3037 -26.9947 -66.1738 27.7713 -22.8282 -31.2902 36.6593 GPRESSAVG: 400320 190.415 -53.7791 24.766 -23.2332 -66.3925 27.4947 -27.8575 -34.6132 36.5202 TIMING: 400320 CPU: 1274.66, 0.00317491/step Wall: 1274.66, 0.00317491/step, 0.0879098 hours remaining, 240.761719 MB of memory in use. ENERGY: 400320 4022.7349 20495.1637 14640.3993 234.3871 -202768.8273 2763.0490 117.5102 0.0000 51929.8056 -108565.7775 298.4413 -160495.5831 -108210.8484 298.5381 -307.3244 -275.0017 764311.7679 53.3184 53.5143 PRESSURE: 400360 -140.846 -22.2831 -240.455 -18.2198 -405.267 -44.6531 -230.124 -45.4969 161.204 GPRESSURE: 400360 -79.9094 19.5218 -114.968 -161.251 -330.319 -113.11 -197.046 -64.2824 98.8229 PRESSAVG: 400360 -15.8409 -113.423 -51.8597 -94.9299 -79.1399 25.0051 -76.8105 7.395 -8.26042 GPRESSAVG: 400360 -14.7678 -125.12 -49.9701 -97.2124 -80.6414 34.2782 -64.0149 5.19951 -7.5166 TIMING: 400360 CPU: 1274.79, 0.0031433/step Wall: 1274.79, 0.0031433/step, 0.0869995 hours remaining, 240.964844 MB of memory in use. ENERGY: 400360 3983.3810 20522.8351 14556.9341 246.8919 -202650.9248 2654.4702 116.6461 0.0000 52040.4693 -108529.2971 299.0773 -160569.7664 -108167.6116 298.8445 -128.3028 -103.8019 764526.0286 -34.4138 -34.3086 LDB: ============= START OF LOAD BALANCING ============== 1288.04 LDB: Largest compute 7015 load 0.030559 is 15.6% of average load 0.196169 LDB: Average compute 0.004376 is 2.2% of average load 0.196169 LDB: TIME 1288.05 LOAD: AVG 0.196169 MAX 0.217231 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 241.02 MB LDB: TIME 1288.05 LOAD: AVG 0.196169 MAX 0.217231 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 241.02 MB LDB: TIME 1288.05 LOAD: AVG 0.196169 MAX 0.217231 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 241.02 MB LDB: ============== END OF LOAD BALANCING =============== 1288.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1288.06 PRESSURE: 400400 40.1677 95.5791 -266.336 48.0624 345.023 79.7816 -206.394 145.035 23.3936 GPRESSURE: 400400 133.629 137.552 -330.358 40.0295 295.248 51.0223 -188.953 228.88 80.5591 PRESSAVG: 400400 39.5931 39.1234 -109.527 17.4945 -8.04817 11.3509 -56.6632 45.2843 30.8507 GPRESSAVG: 400400 40.5597 51.3832 -116.628 14.2792 -12.4126 8.91915 -50.2342 51.7278 34.0505 TIMING: 400400 CPU: 1274.92, 0.00340055/step Wall: 1274.92, 0.00340055/step, 0.094082 hours remaining, 238.699219 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: 400400 3925.0249 20585.1155 14571.6236 233.7469 -203083.4275 3180.2988 108.5725 0.0000 51871.0677 -108607.9776 298.1037 -160479.0453 -108244.4001 299.1934 136.1947 169.8122 764082.6842 20.7985 20.7325 PRESSURE: 400440 364.729 36.6983 -1.20704 -52.6509 180.091 -77.4479 55.1398 -9.33804 27.7197 GPRESSURE: 400440 352.646 87.7705 -18.4569 -72.9888 244.961 -73.1522 -14.2292 103.004 40.4705 PRESSAVG: 400440 0.590088 60.7481 -75.3648 -7.97574 23.1698 5.89036 -24.493 73.1397 2.32957 GPRESSAVG: 400440 -1.14036 64.9266 -78.7919 5.0689 32.4394 4.59313 -36.6201 63.9538 -6.04405 TIMING: 400440 CPU: 1275.05, 0.00310713/step Wall: 1275.05, 0.00310713/step, 0.0859294 hours remaining, 238.902344 MB of memory in use. ENERGY: 400440 4027.5050 20223.3997 14638.9447 235.0587 -203054.0630 3040.6980 112.5922 0.0000 52188.9622 -108586.9024 299.9307 -160775.8647 -108215.6067 299.2222 190.8465 212.6926 765097.7434 8.6965 8.4183 PRESSURE: 400480 411.543 -72.3351 4.24798 -141.825 290.565 289.637 50.1221 261.818 265.385 GPRESSURE: 400480 437.993 -121.274 23.0551 -68.7383 270.547 270.414 85.6064 214.936 354.184 PRESSAVG: 400480 -80.4588 -18.8625 -54.6539 -100.177 -27.329 149.819 -12.759 162.126 1.09196 GPRESSAVG: 400480 -78.3477 -18.7204 -51.6791 -106.803 -29.9383 150.87 -12.3527 156.096 2.20559 TIMING: 400480 CPU: 1275.17, 0.00312085/step Wall: 1275.17, 0.00312085/step, 0.0862742 hours remaining, 238.902344 MB of memory in use. ENERGY: 400480 3943.5931 20514.6863 14657.0418 229.1880 -203143.7822 3113.3520 119.9696 0.0000 52071.6815 -108494.2700 299.2567 -160565.9515 -108131.7725 299.0077 322.4979 354.2416 763818.4668 -35.5653 -35.3601 PRESSURE: 400520 -507.22 -51.4883 -78.0711 -108.468 97.8122 40.3195 -61.6884 -1.604 -292.472 GPRESSURE: 400520 -481.657 -141.792 -117.944 -98.9205 127.895 74.4919 -79.5243 -46.6478 -259.924 PRESSAVG: 400520 -123.458 2.13995 13.0996 -54.7149 64.7844 77.1282 53.4384 41.3328 29.4743 GPRESSAVG: 400520 -119.465 -9.67081 7.18074 -58.6956 63.4148 76.5288 61.0931 50.1371 27.3931 TIMING: 400520 CPU: 1275.3, 0.00311073/step Wall: 1275.3, 0.00311073/step, 0.0859599 hours remaining, 239.027344 MB of memory in use. ENERGY: 400520 3936.9973 20630.3796 14645.2370 232.0735 -202997.0206 2742.8864 122.3765 0.0000 52159.5117 -108527.5585 299.7614 -160687.0702 -108163.8242 299.5931 -233.9599 -204.5618 764264.0529 -9.7330 -9.5523 PRESSURE: 400560 -380.534 207.119 -81.0356 154.413 -75.9225 37.1425 -35.1807 -34.1384 -355.863 GPRESSURE: 400560 -346.994 198.921 -111.967 134.197 -35.3901 -7.67478 -76.9636 -81.3624 -349.248 PRESSAVG: 400560 -31.9428 35.4668 -27.3297 -26.9907 60.6326 63.3409 3.60852 -9.65454 -45.7738 GPRESSAVG: 400560 -37.2643 30.6494 -17.2143 -17.9086 61.0175 59.4983 -1.10223 -9.59855 -41.2916 TIMING: 400560 CPU: 1275.42, 0.00311753/step Wall: 1275.42, 0.00311753/step, 0.0861131 hours remaining, 239.027344 MB of memory in use. ENERGY: 400560 4005.9522 20569.3827 14586.7612 230.3459 -202562.6906 2533.3099 119.7098 0.0000 52088.8148 -108428.4141 299.3551 -160517.2289 -108064.5233 299.2968 -270.7731 -243.8774 765746.1818 -5.6947 -5.8461 PRESSURE: 400600 -190.878 49.7801 203.58 25.4288 147.063 -45.1551 162.753 -23.6265 -222.487 GPRESSURE: 400600 -142.005 -14.7788 152.515 0.412573 164.526 -34.7823 114.899 -54.9429 -189.587 PRESSAVG: 400600 -35.4218 74.6645 -35.9425 36.5778 112.536 -17.8519 -18.317 -46.2202 76.6022 GPRESSAVG: 400600 -33.4335 86.8132 -40.6572 16.6572 112.606 -9.421 -22.7688 -50.3876 75.6761 TIMING: 400600 CPU: 1275.55, 0.0031118/step Wall: 1275.55, 0.0031118/step, 0.0859201 hours remaining, 239.027344 MB of memory in use. ENERGY: 400600 3993.9973 20638.8752 14566.5072 243.3524 -203296.6460 3009.5298 117.4059 0.0000 52331.9978 -108394.9805 300.7527 -160726.9782 -108033.9596 299.8270 -88.7672 -55.6885 763920.2241 51.2389 51.6163 PRESSURE: 400640 -78.4037 -166.329 -152.226 -180.322 -66.6113 -280.294 -243.162 -174.425 -330.471 GPRESSURE: 400640 -85.5062 -192.722 -125.708 -225.154 -14.6998 -285.576 -277.877 -162.347 -294.64 PRESSAVG: 400640 106.978 -44.6982 62.8373 -56.8591 -94.8467 -37.0458 -7.23642 35.2081 -22.1217 GPRESSAVG: 400640 98.834 -33.2655 67.3907 -48.3369 -87.0986 -46.6516 0.326584 46.79 -21.6049 TIMING: 400640 CPU: 1275.67, 0.00310112/step Wall: 1275.67, 0.00310112/step, 0.085591 hours remaining, 239.039062 MB of memory in use. ENERGY: 400640 4009.6632 20711.1902 14567.8951 259.9756 -202811.2396 2686.4091 127.1533 0.0000 52023.3963 -108425.5567 298.9792 -160448.9530 -108076.0848 300.0921 -158.4954 -131.6153 765418.8774 -3.3303 -3.2899 PRESSURE: 400680 -242.189 137.872 -13.1498 169.291 189.431 -96.6483 -53.3342 -12.825 -35.5774 GPRESSURE: 400680 -160.366 122.252 -12.5087 180.849 138.214 -127.862 7.05414 53.3925 27.4101 PRESSAVG: 400680 -101.206 5.58839 -8.73783 17.0224 144.077 -68.8346 -79.9172 35.6273 -62.4939 GPRESSAVG: 400680 -99.2766 -5.08412 -10.6457 20.3847 137.429 -79.1259 -80.9506 39.4266 -56.8631 TIMING: 400680 CPU: 1275.79, 0.00309709/step Wall: 1275.79, 0.00309708/step, 0.0854451 hours remaining, 239.039062 MB of memory in use. ENERGY: 400680 3975.3741 20383.1612 14528.1557 247.0331 -202534.5402 2721.2418 113.9706 0.0000 52237.1684 -108328.4352 300.2077 -160565.6037 -107951.5913 299.8622 -29.4453 1.7529 765756.4148 -6.5411 -6.2369 PRESSURE: 400720 469.526 -19.9825 64.2515 22.9585 75.5186 -133.1 -4.47956 -36.1182 650.761 GPRESSURE: 400720 462.064 -10.6777 23.5818 -112.292 157.786 -131.315 -85.0768 37.7211 661.783 PRESSAVG: 400720 43.8234 33.0404 163.811 68.4883 -24.0589 -105.064 106.843 -9.33982 43.4848 GPRESSAVG: 400720 50.8918 33.3212 163.355 66.2987 -23.4026 -88.746 103.962 -20.8417 35.709 TIMING: 400720 CPU: 1275.92, 0.00309203/step Wall: 1275.92, 0.00309203/step, 0.0852714 hours remaining, 239.039062 MB of memory in use. ENERGY: 400720 3965.8896 20619.7351 14585.7969 239.3902 -203110.7095 3209.0440 118.5300 0.0000 51981.1795 -108391.1442 298.7366 -160372.3237 -108030.1979 299.1851 398.6016 427.2111 763885.0850 21.0831 21.0661 PRESSURE: 400760 -140.081 -7.15498 -90.9053 46.2953 119.512 -61.1097 -145.384 9.23881 73.4645 GPRESSURE: 400760 -77.2976 0.342008 18.5363 71.8867 70.5986 -139.366 -201.601 22.8671 146.824 PRESSAVG: 400760 -46.9644 -69.385 37.4525 -24.139 42.5533 -34.3799 -30.0824 55.6224 6.22222 GPRESSAVG: 400760 -52.4707 -68.0719 36.0947 -26.6941 44.5125 -34.923 -33.0562 64.9393 11.3352 TIMING: 400760 CPU: 1276.04, 0.00310719/step Wall: 1276.04, 0.00310719/step, 0.085655 hours remaining, 239.253906 MB of memory in use. ENERGY: 400760 3900.8653 20564.3291 14652.2885 264.6819 -202930.3707 2933.7316 112.4130 0.0000 52101.3876 -108400.6737 299.4274 -160502.0613 -108037.1136 299.8292 17.6317 46.7083 765159.6736 0.6037 1.1257 PRESSURE: 400800 188.175 -112.772 -62.2989 -60.8205 90.1246 -181.879 -34.6491 -175.457 -48.7755 GPRESSURE: 400800 117.833 -133.051 -69.5126 -98.8114 141.409 -167.483 -19.2268 -92.5504 16.6391 PRESSAVG: 400800 52.4658 -64.54 -22.8591 0.297765 13.996 6.29831 -37.4956 37.2346 0.192101 GPRESSAVG: 400800 57.1612 -65.36 -14.1951 1.13705 10.207 9.26238 -37.1464 27.7843 -0.961717 TIMING: 400800 CPU: 1276.17, 0.00314592/step Wall: 1276.17, 0.00314592/step, 0.0866876 hours remaining, 239.253906 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: 400800 3884.1992 20491.0904 14545.8764 232.5902 -203089.7099 3177.0761 114.5690 0.0000 52319.6402 -108324.6685 300.6817 -160644.3088 -107959.9521 299.8435 76.5079 91.9601 764763.2804 22.2180 22.1355 PRESSURE: 400840 171.644 -140.109 55.7869 -100.663 158.299 -87.3942 63.8182 -93.1511 429.424 GPRESSURE: 400840 217.879 -144.057 84.4625 -92.7215 196.346 -198.628 53.5489 1.03193 439.228 PRESSAVG: 400840 -31.9392 -124.823 15.8782 -79.8251 22.9102 -73.9025 35.6958 -71.5757 20.6252 GPRESSAVG: 400840 -42.0614 -132.22 4.87872 -79.5226 31.9345 -80.4931 35.5752 -66.4154 22.0419 TIMING: 400840 CPU: 1276.29, 0.00312574/step Wall: 1276.29, 0.00312573/step, 0.0860966 hours remaining, 239.253906 MB of memory in use. ENERGY: 400840 3920.1995 20527.5824 14568.2318 258.8575 -203309.6984 3188.4644 108.7456 0.0000 52352.3790 -108385.2381 300.8698 -160737.6171 -108015.5687 300.1132 253.1221 284.4845 764287.6230 3.8654 3.9716 PRESSURE: 400880 3.42109 -9.53446 -39.6571 4.02584 -122.451 176.572 -72.0266 136.731 -175.774 GPRESSURE: 400880 75.1925 44.8356 -133.457 -94.7151 -130.423 93.2018 -78.0768 184.567 -173.676 PRESSAVG: 400880 66.8871 -60.2599 32.1464 -33.1863 -119.379 -17.3497 27.6156 -55.235 -13.0614 GPRESSAVG: 400880 74.5949 -51.2356 32.1922 -36.2774 -133.205 -19.1313 32.4624 -58.0541 -7.53507 TIMING: 400880 CPU: 1276.42, 0.00311381/step Wall: 1276.42, 0.00311381/step, 0.0857335 hours remaining, 239.253906 MB of memory in use. ENERGY: 400880 3986.1066 20459.2350 14636.3468 238.9224 -202755.1565 2825.5912 104.9978 0.0000 52102.0877 -108401.8690 299.4314 -160503.9567 -108049.8795 299.7994 -98.2680 -76.3022 764876.3782 -21.8511 -22.0484 PRESSURE: 400920 117.856 -16.6085 6.35873 -40.2482 -179.318 -56.4843 6.00018 -70.0577 24.534 GPRESSURE: 400920 190.971 -20.9829 66.4621 2.75989 -30.6847 -42.6864 -3.10379 73.5901 -116.12 PRESSAVG: 400920 -31.8359 -2.39847 -16.2211 -1.30831 -47.0119 -12.1202 -53.7671 -33.5018 -8.41925 GPRESSAVG: 400920 -30.7929 -9.48067 -15.894 -1.9521 -36.2167 -4.53015 -53.3959 -35.4795 -20.1658 TIMING: 400920 CPU: 1276.54, 0.00311489/step Wall: 1276.54, 0.00311489/step, 0.0857288 hours remaining, 239.253906 MB of memory in use. ENERGY: 400920 3967.0606 20573.3502 14606.0896 251.6347 -202727.2960 2766.1880 112.2171 0.0000 52086.3392 -108364.4165 299.3409 -160450.7557 -108009.0793 299.8566 -12.3094 14.7221 763971.3351 -29.0890 -29.0585 PRESSURE: 400960 88.5905 70.3667 65.3716 28.7793 -227.816 338.645 163.123 355.257 347.163 GPRESSURE: 400960 216.88 100.009 68.4758 -54.1993 -242.464 269.614 211.571 246.649 309.102 PRESSAVG: 400960 141.26 43.6546 29.3092 7.47394 -58.9201 -66.2991 82.0395 -62.8674 -15.8835 GPRESSAVG: 400960 141.689 51.6562 33.0721 10.2024 -64.7336 -70.4763 75.0233 -58.4878 -10.6686 TIMING: 400960 CPU: 1276.67, 0.00310699/step Wall: 1276.67, 0.00310699/step, 0.0854768 hours remaining, 239.253906 MB of memory in use. ENERGY: 400960 3998.6003 20564.4592 14549.7480 257.2191 -202681.4754 2907.9382 107.6750 0.0000 51905.8922 -108389.9435 298.3039 -160295.8357 -108030.3231 299.8574 69.3125 94.5059 763027.7244 22.1522 22.0958 PRESSURE: 401000 -61.884 -111.317 -14.4002 -146.657 -48.5494 -214.714 108.625 -185.85 6.82037 GPRESSURE: 401000 -49.3826 -209.234 9.99214 -68.8787 -22.0611 -114.064 37.7375 -28.579 70.708 PRESSAVG: 401000 128.212 49.2002 -58.2341 5.42445 41.5788 -16.0769 53.0453 18.5413 34.2314 GPRESSAVG: 401000 127.074 43.1945 -55.712 -2.47354 41.6728 -18.0185 53.9272 11.1466 34.041 TIMING: 401000 CPU: 1276.79, 0.00317945/step Wall: 1276.79, 0.00317945/step, 0.0874349 hours remaining, 239.253906 MB of memory in use. ENERGY: 401000 3978.8083 20462.1989 14645.5483 259.3698 -202743.5037 2807.7130 116.1272 0.0000 51982.4741 -108491.2642 298.7440 -160473.7383 -108125.1932 299.4586 -34.5377 -0.2452 763717.4263 68.0073 67.5961 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 131.538 66.1493 -180.967 66.578 338.818 222.168 -57.2348 202.428 4.91918 GPRESSURE: 401040 144.739 185.472 -200.474 5.26318 302.387 211.05 -114.766 168.561 102.31 PRESSAVG: 401040 -36.6396 -29.5088 -252.524 -46.8975 48.9662 -8.24216 -121.733 -8.33692 41.4801 GPRESSAVG: 401040 -38.9509 -22.9677 -258.596 -34.357 52.8381 0.0840377 -116.647 -1.85792 39.0946 TIMING: 401040 CPU: 1277.04, 0.00624738/step Wall: 1277.04, 0.00624738/step, 0.171734 hours remaining, 239.253906 MB of memory in use. ENERGY: 401040 4059.6956 20466.5941 14627.6352 249.2082 -202987.5800 2994.9783 120.1180 0.0000 51990.6361 -108478.7144 298.7909 -160469.3505 -108116.0818 299.4010 158.4252 183.1455 762996.8674 17.9356 17.6606 PRESSURE: 401080 -125.111 3.65684 -30.9059 17.7377 215.075 221.65 54.8942 126.22 -449.43 GPRESSURE: 401080 -72.3489 -50.6588 -13.0199 -10.7697 167.961 260.717 53.667 -36.9428 -388.207 PRESSAVG: 401080 73.0737 50.5731 33.012 64.9456 3.15374 -38.0267 139.036 -93.2757 1.07828 GPRESSAVG: 401080 78.2835 45.4979 32.4368 60.9523 -0.414662 -41.0083 134.632 -100.15 -1.27254 TIMING: 401080 CPU: 1277.17, 0.00315403/step Wall: 1277.17, 0.00315403/step, 0.0866657 hours remaining, 239.253906 MB of memory in use. ENERGY: 401080 3975.6041 20588.2069 14640.2890 247.7671 -202784.4436 2697.1539 111.6433 0.0000 52069.2200 -108454.5594 299.2425 -160523.7794 -108090.0380 299.4191 -119.8220 -97.5317 764726.8522 25.7686 25.5321 PRESSURE: 401120 170.483 19.6831 161.155 61.1523 -152.983 21.3964 194.906 -97.139 266.319 GPRESSURE: 401120 146.342 2.25619 143.386 121.883 -78.93 -133.4 64.243 72.8883 299.146 PRESSAVG: 401120 -37.8898 -91.8746 -112.504 -65.2542 -50.0813 96.759 -44.5478 -23.7081 14.4527 GPRESSAVG: 401120 -44.7042 -90.4973 -110.263 -51.7798 -43.3896 94.7397 -50.8346 -12.503 13.9832 TIMING: 401120 CPU: 1277.29, 0.00310708/step Wall: 1277.29, 0.00310708/step, 0.0853412 hours remaining, 239.253906 MB of memory in use. ENERGY: 401120 3955.2387 20553.5345 14581.2804 236.0134 -202980.0614 2989.4338 104.1829 0.0000 52196.9253 -108363.4524 299.9764 -160560.3776 -108005.8616 299.5951 94.6062 122.1859 764136.8288 -24.5062 -24.7035 PRESSURE: 401160 -329.109 99.957 -31.6691 125.143 -345.481 242.12 -72.6911 159.767 47.8016 GPRESSURE: 401160 -318.058 31.2323 -44.2056 212.466 -287.392 318.755 -66.9077 61.1356 42.7988 PRESSAVG: 401160 -57.1284 -42.3101 -39.0881 -8.58441 135.02 158.991 -50.488 65.4447 -25.2709 GPRESSAVG: 401160 -49.2605 -38.1053 -35.1759 -21.5341 125.165 154.26 -46.2308 56.3357 -23.8899 TIMING: 401160 CPU: 1277.42, 0.00314237/step Wall: 1277.42, 0.00314237/step, 0.0862755 hours remaining, 239.253906 MB of memory in use. ENERGY: 401160 3957.8598 20501.8000 14663.7064 241.2494 -202895.7862 2749.1151 109.5639 0.0000 52253.2368 -108419.2548 300.3001 -160672.4916 -108060.2507 299.4177 -208.9296 -187.5503 764769.7385 17.5401 17.3383 PRESSURE: 401200 -394.603 -105.25 322.817 -146.428 -544.975 -14.101 227.696 -48.002 -156.479 GPRESSURE: 401200 -368.695 -48.6253 322.341 -110.353 -523.981 11.3481 313.792 -57.8603 -144.188 PRESSAVG: 401200 12.0758 -84.2898 180.788 -89.2982 85.4538 121.745 120.124 66.1597 28.4148 GPRESSAVG: 401200 8.03635 -83.694 179.705 -86.5651 87.4866 125.711 125.559 78.4602 28.9506 TIMING: 401200 CPU: 1277.54, 0.00313588/step Wall: 1277.54, 0.00313588/step, 0.0860625 hours remaining, 239.253906 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: 401200 3998.4323 20637.0685 14621.2071 240.3424 -202610.7792 2448.2744 114.7628 0.0000 52033.4135 -108517.2780 299.0367 -160550.6915 -108145.9983 299.5257 -365.3524 -345.6214 765592.9098 41.9815 41.4912 PRESSURE: 401240 -203.167 161.56 151.354 106.828 -262.5 291.928 47.7357 319.316 -116.111 GPRESSURE: 401240 -181.741 68.4978 208.567 58.5135 -241.787 288.647 -43.6068 297.99 -76.3416 PRESSAVG: 401240 -25.0594 68.6514 160.351 11.5193 130.64 78.6013 53.8797 81.2159 -20.4392 GPRESSAVG: 401240 -31.6694 63.0291 157.01 11.5719 128.798 76.2517 52.461 67.7007 -13.4682 TIMING: 401240 CPU: 1277.67, 0.00313634/step Wall: 1277.67, 0.00313634/step, 0.0860404 hours remaining, 239.253906 MB of memory in use. ENERGY: 401240 4017.4956 20504.5325 14624.8069 254.0516 -202509.3698 2711.0082 113.9141 0.0000 51834.1272 -108449.4337 297.8914 -160283.5609 -108096.4808 299.3903 -193.9261 -166.6232 764864.3266 28.3804 27.8867 PRESSURE: 401280 69.2025 7.30563 3.1302 -43.1322 -414.229 -125.658 -100.642 -74.8455 -350.842 GPRESSURE: 401280 9.33334 -11.1317 110.016 -3.91114 -319.17 -133.006 -113.624 -106.8 -303.32 PRESSAVG: 401280 -42.348 -77.46 18.7204 -122.926 44.9816 -2.63745 -95.1858 32.1829 33.7842 GPRESSAVG: 401280 -39.6829 -90.3722 30.0963 -125.581 47.0717 -9.94739 -94.4382 47.3216 29.4873 TIMING: 401280 CPU: 1277.79, 0.00311298/step Wall: 1277.79, 0.00311297/step, 0.0853646 hours remaining, 239.253906 MB of memory in use. ENERGY: 401280 4009.4841 20575.9706 14580.3933 248.8519 -203015.8365 2806.5322 125.6212 0.0000 52198.2525 -108470.7307 299.9841 -160668.9832 -108102.8828 299.4568 -231.9562 -204.3854 765199.5492 12.1392 12.2921 PRESSURE: 401320 -260.478 -23.8751 -32.8388 -68.9949 505.886 97.7483 -49.6258 133.366 -27.2708 GPRESSURE: 401320 -188.685 -49.3133 -87.8875 -35.5704 489.195 97.8652 107.546 98.8367 -4.69007 PRESSAVG: 401320 -137.859 -64.7198 83.4703 -116.017 36.4524 -32.2258 21.3785 11.2095 -24.9517 GPRESSAVG: 401320 -129.694 -42.6777 73.0645 -126.351 31.6968 -30.117 12.3393 10.2262 -29.7124 TIMING: 401320 CPU: 1277.92, 0.00311208/step Wall: 1277.92, 0.00311209/step, 0.0853059 hours remaining, 239.253906 MB of memory in use. ENERGY: 401320 3963.9319 20619.4242 14601.9481 229.0247 -203053.0547 3107.0971 116.8214 0.0000 52012.2943 -108402.5130 298.9154 -160414.8073 -108053.4332 299.1997 72.7122 98.6065 765002.8550 -42.1194 -42.5699 PRESSURE: 401360 296.417 171.039 -68.5725 163.671 154.526 -308.938 14.7524 -304.694 573.932 GPRESSURE: 401360 261.549 76.4975 22.7824 128.277 223.777 -319.325 10.8653 -293.208 607.632 PRESSAVG: 401360 25.3627 -30.4192 56.4306 -60.2139 49.5543 8.82076 93.8888 27.2834 33.2702 GPRESSAVG: 401360 19.9109 -50.8784 55.5326 -54.0825 54.0419 13.8444 102.22 17.0673 33.9859 TIMING: 401360 CPU: 1278.04, 0.00313703/step Wall: 1278.04, 0.00313703/step, 0.0859547 hours remaining, 239.253906 MB of memory in use. ENERGY: 401360 3958.1973 20380.1364 14574.1280 251.8360 -203219.4939 3190.3442 104.8804 0.0000 52331.3554 -108428.6161 300.7490 -160759.9716 -108054.3529 299.7667 341.6249 364.3192 764303.4666 36.0624 35.9796 PRESSURE: 401400 -304.743 163.554 13.858 169.644 -117.852 118.751 161.267 75.5091 93.7362 GPRESSURE: 401400 -246.287 105.956 41.9735 159.246 -115.656 159.417 77.5411 -14.4211 104.456 PRESSAVG: 401400 35.0774 41.3534 -94.9783 48.165 -3.57918 -15.1467 22.8376 -28.7308 -0.275929 GPRESSAVG: 401400 35.0258 52.2109 -82.9552 51.866 -8.76577 -12.0961 12.9125 -31.1858 4.07219 TIMING: 401400 CPU: 1278.17, 0.00311874/step Wall: 1278.17, 0.00311874/step, 0.0854188 hours remaining, 239.253906 MB of memory in use. ENERGY: 401400 3949.4166 20427.1976 14596.3522 252.2649 -202918.6560 2764.5144 111.1602 0.0000 52255.2082 -108562.5420 300.3114 -160817.7502 -108182.4289 299.1217 -109.6198 -85.8291 765331.6679 10.4074 10.1107 PRESSURE: 401440 -355.05 -79.685 -361.417 -35.2871 161.383 -236.569 -200.458 -314.024 -461.31 GPRESSURE: 401440 -340.028 -228.965 -234.975 -72.9262 231.123 -124.154 -161.241 -179.587 -463.698 PRESSAVG: 401440 -82.8567 -64.1726 -144.25 -38.3912 167.282 34.774 19.8481 -18.9893 -21.5604 GPRESSAVG: 401440 -81.8537 -61.1554 -155.819 -36.3625 170.161 35.127 29.6964 -5.09015 -23.0964 TIMING: 401440 CPU: 1278.29, 0.00312159/step Wall: 1278.29, 0.00312159/step, 0.0854621 hours remaining, 239.253906 MB of memory in use. ENERGY: 401440 4009.5378 20288.8207 14722.3705 248.4549 -202590.1380 2767.6187 122.2121 0.0000 51940.2255 -108490.8979 298.5012 -160431.1234 -108118.0186 298.5328 -218.3255 -190.8676 765234.0001 20.9549 21.7369 PRESSURE: 401480 -127.448 -179.845 -305.013 -168.574 159.637 214.586 -220.674 177.609 -113.342 GPRESSURE: 401480 -30.9705 -146.868 -196.181 -144.824 121.207 183.768 -233.348 93.5315 -98.409 PRESSAVG: 401480 -96.2814 -39.9068 -110.781 -8.3523 -11.3188 -5.45568 11.0872 -77.8739 -2.3645 GPRESSAVG: 401480 -95.9172 -41.2614 -116.093 -11.7222 -13.7866 -10.3022 20.6135 -85.3007 -0.0697225 TIMING: 401480 CPU: 1278.42, 0.00309521/step Wall: 1278.42, 0.00309521/step, 0.0847056 hours remaining, 239.253906 MB of memory in use. ENERGY: 401480 3949.9462 20568.9208 14617.7622 248.1060 -202848.8822 2876.1391 110.8284 0.0000 51947.1906 -108529.9890 298.5412 -160477.1795 -108172.6005 298.1617 -27.0513 -2.7240 764214.2838 -36.6549 -36.5912 PRESSURE: 401520 18.0684 -9.60524 -57.3396 -45.1993 -63.3051 -51.0113 -77.2729 -56.7874 -144.225 GPRESSURE: 401520 65.2939 -106.157 43.5473 -93.9678 -37.1746 -43.4357 -143.486 -40.029 -122.654 PRESSAVG: 401520 -8.58856 -35.8906 5.90098 -49.3997 18.7465 46.4039 32.9439 30.7007 75.5059 GPRESSAVG: 401520 -8.51355 -35.1188 17.9128 -55.1971 24.3072 47.5033 18.8827 30.1169 70.4493 TIMING: 401520 CPU: 1278.54, 0.00309356/step Wall: 1278.54, 0.00309356/step, 0.0846261 hours remaining, 239.253906 MB of memory in use. ENERGY: 401520 4013.6563 20602.2345 14620.9672 262.4636 -203007.2110 2854.9316 110.8873 0.0000 52037.6012 -108504.4692 299.0608 -160542.0705 -108148.4887 299.1861 -63.1539 -31.5116 763774.9799 28.5546 28.7477 PRESSURE: 401560 15.6573 -158.773 -30.1768 -195.339 11.8745 66.7396 -67.7959 71.3242 64.4194 GPRESSURE: 401560 28.746 -230.297 -31.369 -108.023 74.1948 101.883 -35.4175 180.3 51.1653 PRESSAVG: 401560 -57.263 -54.9423 11.4612 -88.4806 138.673 -29.9264 -17.7453 -28.4411 -65.9183 GPRESSAVG: 401560 -60.257 -54.7307 8.2627 -76.0225 135.968 -34.7564 -6.02359 -24.0164 -61.0354 TIMING: 401560 CPU: 1278.67, 0.00311527/step Wall: 1278.67, 0.00311527/step, 0.0851854 hours remaining, 239.253906 MB of memory in use. ENERGY: 401560 4045.0182 20526.0234 14577.9655 253.7020 -202787.5393 2761.9453 116.4351 0.0000 52035.4164 -108471.0335 299.0483 -160506.4498 -108122.8050 299.4397 30.6504 51.3687 764248.0521 5.1638 4.8917 PRESSURE: 401600 -272.916 -138.544 -18.38 -221.316 -270.276 35.1044 -23.7601 59.2669 -217.643 GPRESSURE: 401600 -197.246 -64.3889 71.445 -233.163 -214.041 39.7029 -2.45267 22.3849 -249.993 PRESSAVG: 401600 16.956 -30.8197 19.7549 -94.3412 15.3786 10.283 -15.3225 19.647 -23.668 GPRESSAVG: 401600 23.9637 -43.2893 18.81 -90.9872 13.3701 24.8889 -27.8959 10.1375 -26.3815 TIMING: 401600 CPU: 1278.79, 0.00313077/step Wall: 1278.79, 0.00313077/step, 0.0855743 hours remaining, 239.253906 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: 401600 4054.4716 20513.5461 14601.7448 261.2806 -203190.8589 3060.1211 111.4387 0.0000 52116.8895 -108471.3665 299.5165 -160588.2559 -108114.0217 299.4897 -253.6118 -220.4265 765445.8829 2.8889 3.6508 PRESSURE: 401640 -110.081 -38.4103 13.959 -117.889 -282.08 251.558 66.1477 267.252 -177.443 GPRESSURE: 401640 -91.7758 26.7896 37.8935 -163.649 -275.266 253.508 -7.09234 139.451 -126.549 PRESSAVG: 401640 76.3561 34.2827 -13.3102 -48.3996 -2.70598 103.112 20.4179 129.051 -47.0714 GPRESSAVG: 401640 72.9112 43.2963 -5.77016 -49.3981 0.830992 93.5669 22.3738 136.935 -47.7056 TIMING: 401640 CPU: 1278.92, 0.00313003/step Wall: 1278.92, 0.00313003/step, 0.0855194 hours remaining, 239.253906 MB of memory in use. ENERGY: 401640 3904.7236 20593.1123 14575.1205 270.2728 -202589.4365 2742.9459 114.3132 0.0000 51860.6619 -108528.2862 298.0439 -160388.9481 -108162.2115 299.0166 -189.8680 -164.5301 767060.8752 8.8596 8.6789 PRESSURE: 401680 -287.284 -9.39585 28.34 -34.1688 -54.8035 -51.5693 53.4403 -85.9849 -230.909 GPRESSURE: 401680 -219.33 -90.0659 104.762 -41.103 -40.7648 -89.4918 86.9756 15.7733 -227.842 PRESSAVG: 401680 -48.8197 14.7986 -11.084 -41.5968 51.9741 138.578 25.6937 131.153 34.9443 GPRESSAVG: 401680 -50.6957 27.3937 -8.14927 -42.6371 52.1422 134.456 31.1007 137.548 35.4608 TIMING: 401680 CPU: 1279.04, 0.00312611/step Wall: 1279.04, 0.00312611/step, 0.0853775 hours remaining, 239.253906 MB of memory in use. ENERGY: 401680 3967.0237 20379.3952 14575.9731 244.2074 -202598.6581 2760.6970 109.5218 0.0000 51974.8038 -108587.0359 298.6999 -160561.8397 -108226.5934 298.8432 -190.9989 -162.6459 766206.3630 12.6996 12.3025 PRESSURE: 401720 -378.993 -69.4148 94.6943 -31.5453 448.411 198.847 68.7335 125.826 -254.177 GPRESSURE: 401720 -337.003 -195.588 50.2316 38.3327 457.174 197.958 77.1547 193.006 -233.851 PRESSAVG: 401720 -156.004 -138.173 -1.41902 -123.092 16.2084 171.011 1.02755 111.676 -17.2695 GPRESSAVG: 401720 -157.812 -151.241 -9.94202 -125.712 21.123 173.92 0.291393 107.862 -20.1241 TIMING: 401720 CPU: 1279.17, 0.00313376/step Wall: 1279.17, 0.00313376/step, 0.0855517 hours remaining, 239.253906 MB of memory in use. ENERGY: 401720 3994.2858 20440.4082 14623.5363 243.7411 -203038.5345 3178.2711 113.2701 0.0000 51889.6604 -108555.3616 298.2106 -160445.0220 -108195.1331 298.9676 -61.5861 -37.8933 765911.0764 -52.3549 -52.2711 PRESSURE: 401760 -673.22 -126.144 4.20093 -57.3016 -247.119 45.7909 -53.7392 -100.821 -376.791 GPRESSURE: 401760 -609.266 -71.3343 58.9698 29.422 -204.043 58.26 -40.0769 -90.6414 -384.839 PRESSAVG: 401760 -183.173 -104.399 112.675 -46.0208 160.294 141.907 82.5965 30.7482 -18.6141 GPRESSAVG: 401760 -182.031 -107.575 116.139 -46.0382 155.259 145.453 74.0606 29.2175 -15.0297 TIMING: 401760 CPU: 1279.29, 0.00314223/step Wall: 1279.29, 0.00314223/step, 0.085748 hours remaining, 239.253906 MB of memory in use. ENERGY: 401760 4002.0818 20324.8947 14567.2767 252.7904 -202971.7825 2957.8216 113.9438 0.0000 52159.6739 -108593.2996 299.7624 -160752.9736 -108233.0604 299.0686 -432.3768 -399.3828 767780.9172 -13.8309 -13.9339 PRESSURE: 401800 332.43 50.6839 169.061 32.7245 240.509 128.836 107.338 26.6152 -138.059 GPRESSURE: 401800 291.432 118.05 142.555 -172.764 296.348 133.59 183.573 26.2226 -85.5501 PRESSAVG: 401800 -160.772 -51.9235 123.192 -27.7957 69.9356 121.061 52.4983 -15.2434 69.4213 GPRESSAVG: 401800 -160.236 -41.8025 117.204 -30.8864 69.9879 119.275 56.5456 -23.5736 69.2927 TIMING: 401800 CPU: 1279.42, 0.0031052/step Wall: 1279.42, 0.0031052/step, 0.084703 hours remaining, 239.253906 MB of memory in use. ENERGY: 401800 3982.5372 20483.5614 14564.2723 228.1735 -203223.0931 3316.9779 116.4826 0.0000 52097.6977 -108433.3905 299.4062 -160531.0883 -108075.8777 299.3886 144.9600 167.4100 765855.3142 -7.1383 -6.9852 PRESSURE: 401840 -164.117 -109.646 59.1549 -168.263 421.026 -99.2627 -5.59373 -111.71 142.867 GPRESSURE: 401840 -75.8572 -112.876 82.913 -176.282 404.979 -59.3662 113.822 -53.7724 168.859 PRESSAVG: 401840 -111.356 -94.6496 84.592 -138.326 112.961 -36.3154 13.8942 -94.1436 -1.91134 GPRESSAVG: 401840 -115.901 -94.1359 90.8891 -136.869 114.921 -40.1645 21.7875 -86.8992 -0.104773 TIMING: 401840 CPU: 1279.54, 0.00314837/step Wall: 1279.54, 0.00314837/step, 0.0858457 hours remaining, 239.253906 MB of memory in use. ENERGY: 401840 3939.4133 20548.3484 14611.4506 242.1928 -202966.2732 3047.6785 105.4991 0.0000 52004.4008 -108467.2897 298.8700 -160471.6905 -108101.7850 299.3254 133.2590 165.9936 764897.6168 -0.1021 -0.3617 PRESSURE: 401880 51.196 106.676 -171.21 50.6495 -230.165 -422.696 -168.754 -397.213 357.2 GPRESSURE: 401880 107.928 81.8104 -58.191 23.6495 -198.594 -389.468 -253.179 -362.839 336.94 PRESSAVG: 401880 -100.633 1.93172 39.4451 -63.4755 47.8572 -78.8731 14.9191 -75.2039 6.608 GPRESSAVG: 401880 -89.4817 -0.884756 36.3665 -66.2757 44.7857 -75.0814 12.5564 -80.3415 0.312926 TIMING: 401880 CPU: 1279.67, 0.0030914/step Wall: 1279.67, 0.0030914/step, 0.0842578 hours remaining, 239.253906 MB of memory in use. ENERGY: 401880 3885.7122 20529.7588 14640.3572 236.1404 -202987.3104 3138.2787 113.1667 0.0000 51992.9224 -108450.9740 298.8040 -160443.8964 -108083.9223 298.9825 59.4104 82.0912 765437.4324 -15.3892 -14.7943 PRESSURE: 401920 -268.485 -106.16 -397.782 -125.165 56.7776 -48.3805 -351.255 52.2234 -505.617 GPRESSURE: 401920 -324.322 -27.6528 -333.787 -129.047 165.121 -41.0031 -127.082 69.4939 -466.614 PRESSAVG: 401920 25.1725 13.3299 -34.3896 -23.3654 3.62635 -33.6958 -14.2537 25.9996 15.1191 GPRESSAVG: 401920 10.1006 13.6948 -22.5983 -23.9342 13.2572 -43.0658 -16.3225 29.9574 20.6533 TIMING: 401920 CPU: 1279.79, 0.00313156/step Wall: 1279.79, 0.00313156/step, 0.0853177 hours remaining, 239.253906 MB of memory in use. ENERGY: 401920 4064.0479 20406.6434 14621.0029 236.6599 -202913.3381 2987.2395 106.8661 0.0000 52011.1364 -108479.7421 298.9087 -160490.8784 -108120.0716 299.0050 -239.1084 -208.6047 765314.3160 14.6393 14.6704 PRESSURE: 401960 -324.341 62.4056 -41.1141 94.4187 64.0687 -75.7783 2.56374 12.2183 -133.363 GPRESSURE: 401960 -277.042 93.9324 -52.0077 172.018 89.5049 -111.755 -132.658 119.133 -113.318 PRESSAVG: 401960 -86.2981 -23.681 -99.53 -20.606 80.3644 17.1631 -56.6395 116.461 -53.457 GPRESSAVG: 401960 -76.236 -21.4887 -115.302 -15.8789 72.9274 30.3201 -52.6482 119.147 -55.0712 TIMING: 401960 CPU: 1279.92, 0.00311317/step Wall: 1279.92, 0.00311317/step, 0.084782 hours remaining, 239.253906 MB of memory in use. ENERGY: 401960 3988.7128 20236.3101 14628.4176 245.5352 -202483.9195 2703.7948 120.4156 0.0000 51951.9107 -108608.8227 298.5683 -160560.7334 -108235.7733 298.7786 -131.2117 -100.2851 764351.4341 -19.7969 -19.4600 PRESSURE: 402000 -183.88 34.4694 -199.938 54.0045 60.2017 -119.134 -110.752 -21.3097 -30.5965 GPRESSURE: 402000 -288.691 58.8726 -135.137 26.7893 135.042 -118.414 -13.4877 142.458 74.1938 PRESSAVG: 402000 -59.3602 43.2749 -75.0805 74.4843 119.504 12.4349 -5.74676 95.9368 2.14631 GPRESSAVG: 402000 -61.3347 38.2591 -73.2222 72.8466 122.039 11.9881 -10.0294 90.0009 1.51689 TIMING: 402000 CPU: 1280.04, 0.00317237/step Wall: 1280.04, 0.00317237/step, 0.0863589 hours remaining, 239.253906 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: 402000 3952.4756 20445.3684 14624.0226 255.7893 -202282.8632 2447.1038 122.6157 0.0000 51889.0477 -108546.4401 298.2071 -160435.4878 -108181.9233 298.1305 -51.4251 -26.4850 763948.5499 20.7635 20.7405 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 -49.3749 -73.0367 221.401 -69.5369 -55.939 19.5491 290.328 111.843 -240.34 GPRESSURE: 402040 35.238 -57.0672 114.965 -4.43582 -64.4048 -44.3884 157.418 102.301 -237.24 PRESSAVG: 402040 -186.732 41.6866 -113.779 50.7141 -18.8744 1.18557 -31.4249 103.978 -119.123 GPRESSAVG: 402040 -177.873 41.7953 -113.237 57.4712 -28.9794 -6.79431 -34.3049 109.789 -116.822 TIMING: 402040 CPU: 1280.27, 0.00568283/step Wall: 1280.27, 0.00568283/step, 0.154636 hours remaining, 239.253906 MB of memory in use. ENERGY: 402040 3934.8963 20533.7232 14635.6897 274.3870 -202149.0111 2422.8917 131.5128 0.0000 51711.4829 -108504.4275 297.1866 -160215.9104 -108154.5637 298.2370 -115.2181 -88.8023 765520.7040 -108.2434 -107.8913 PRESSURE: 402080 125.537 57.105 -203.536 42.8053 -117.521 -132.916 -153.325 -90.9494 393.731 GPRESSURE: 402080 102.699 -55.5527 -178.598 19.0608 -54.3797 -32.4585 -98.3899 24.6585 421.51 PRESSAVG: 402080 50.5415 -85.0927 -142.914 -87.7983 -125.159 17.5934 -79.9249 92.3193 60.0111 GPRESSAVG: 402080 44.8319 -88.1282 -139.744 -99.1712 -119.641 26.4457 -72.6506 89.9847 59.7382 TIMING: 402080 CPU: 1280.39, 0.00308885/step Wall: 1280.39, 0.00308885/step, 0.0840169 hours remaining, 239.253906 MB of memory in use. ENERGY: 402080 4092.3962 20439.9507 14595.5844 239.8658 -203002.7991 3050.0414 117.1207 0.0000 52071.3619 -108396.4780 299.2548 -160467.8399 -108040.4143 299.2254 133.9154 156.6099 763663.1279 -4.8689 -5.0235 PRESSURE: 402120 -72.2907 75.857 253.893 82.1239 90.3734 165.299 216.752 170.443 -25.0774 GPRESSURE: 402120 -21.6914 -55.8352 165.388 121.995 88.3468 140.035 241.693 243.77 10.8798 PRESSAVG: 402120 -21.5568 -56.3222 62.4978 -64.1901 72.4957 90.4934 65.5769 108.04 -0.139308 GPRESSAVG: 402120 -18.4177 -54.8666 59.0336 -58.5654 72.663 84.1647 64.1872 111.588 -3.32166 TIMING: 402120 CPU: 1280.52, 0.00312439/step Wall: 1280.52, 0.00312439/step, 0.0849487 hours remaining, 239.253906 MB of memory in use. ENERGY: 402120 3987.1192 20400.2621 14575.4725 230.0937 -202471.5494 2959.3546 115.1189 0.0000 51896.0115 -108308.1168 298.2471 -160204.1284 -107943.8651 299.3247 -2.3316 25.8451 765980.1697 16.9332 16.9745 PRESSURE: 402160 -221.068 99.4827 112.491 142.399 198.981 94.392 29.6272 126.131 147.003 GPRESSURE: 402160 -210.068 139.08 117.409 139.651 235.112 111.307 12.1366 102.474 182.455 PRESSAVG: 402160 -89.1522 -26.0975 33.5098 -1.67666 31.2349 -70.278 -38.2102 -47.7668 0.588025 GPRESSAVG: 402160 -92.818 -21.1383 41.7256 -5.48655 37.5284 -71.2247 -39.6009 -44.2756 -2.38683 TIMING: 402160 CPU: 1280.64, 0.00310575/step Wall: 1280.64, 0.00310575/step, 0.0844074 hours remaining, 239.253906 MB of memory in use. ENERGY: 402160 3979.3865 20422.3224 14526.0250 257.4733 -203180.1816 3149.5763 110.7669 0.0000 52492.0084 -108242.6228 301.6723 -160734.6312 -107886.1528 299.7681 41.6387 69.1665 764951.0256 -19.1098 -19.2255 PRESSURE: 402200 83.1032 -223.482 122.103 -177.46 -67.6908 -140.547 37.5332 -125.656 -237.568 GPRESSURE: 402200 112.73 -186.104 118.035 -146.648 -74.6926 -130.237 46.8344 -175.033 -177.981 PRESSAVG: 402200 -32.9143 -74.6306 148.364 -21.6287 57.0793 116.48 53.2405 137.502 14.4311 GPRESSAVG: 402200 -31.3698 -74.7339 146.483 -5.48094 48.9074 119.032 44.4484 131.521 20.2239 TIMING: 402200 CPU: 1280.77, 0.00314742/step Wall: 1280.77, 0.00314741/step, 0.0855047 hours remaining, 239.253906 MB of memory in use. ENERGY: 402200 4035.6508 20592.0577 14612.6538 246.0668 -202664.6052 2914.4830 114.5379 0.0000 51880.6219 -108268.5334 298.1586 -160149.1553 -107899.7617 300.4940 -74.0518 -46.6479 765725.6147 12.8654 12.5872 PRESSURE: 402240 -4.96377 138.013 219.206 133.153 580.017 -96.632 195.852 -76.4092 -121.505 GPRESSURE: 402240 72.8276 117.43 288.27 184.543 505.009 -13.968 5.83525 35.1984 -46.2426 PRESSAVG: 402240 -92.6481 1.92945 76.6075 23.4361 -4.96614 -78.7567 30.0448 -72.9861 49.637 GPRESSAVG: 402240 -95.1262 -0.774783 78.0037 4.27775 4.92585 -74.0378 38.4897 -73.7689 43.5381 TIMING: 402240 CPU: 1280.89, 0.00311085/step Wall: 1280.89, 0.00311085/step, 0.0844769 hours remaining, 239.253906 MB of memory in use. ENERGY: 402240 3993.3056 20463.3523 14533.8869 255.2849 -203022.7983 3237.9205 115.6770 0.0000 52230.1956 -108193.1756 300.1677 -160423.3712 -107830.1495 300.2267 151.1828 177.1979 764493.8598 -15.9924 -15.5541 PRESSURE: 402280 -111.131 -78.5134 13.7977 -167.04 -358.172 -160.89 27.8719 -123.837 -365.286 GPRESSURE: 402280 -58.4007 -101.546 1.30101 -116.739 -371.102 -140.631 -24.5309 -183.744 -330.228 PRESSAVG: 402280 -24.2385 1.81739 48.1543 -37.643 125.639 -54.9446 44.4013 -26.7703 34.7362 GPRESSAVG: 402280 -20.6451 7.30369 40.556 -30.0786 117.741 -66.9963 48.3453 -36.1452 37.3934 TIMING: 402280 CPU: 1281.02, 0.00312301/step Wall: 1281.02, 0.00312301/step, 0.0847724 hours remaining, 239.253906 MB of memory in use. ENERGY: 402280 4039.3703 20630.8428 14621.2532 251.0228 -202418.4999 2520.0957 123.3623 0.0000 52112.5019 -108120.0509 299.4913 -160232.5528 -107766.7211 300.1749 -278.1966 -253.2436 765474.6257 45.3789 44.8298 PRESSURE: 402320 -155.812 -55.0424 100.079 -179.559 123.177 178.77 110.457 283.503 -208.052 GPRESSURE: 402320 -87.1248 2.33916 37.9558 -287.869 83.6077 121.235 119.513 281.861 -157.604 PRESSAVG: 402320 28.0618 15.673 -65.5675 -96.0716 -57.9578 -148.586 -43.8606 -79.458 -12.7128 GPRESSAVG: 402320 27.5576 12.2397 -61.5223 -100.572 -62.7953 -144.91 -48.802 -69.0422 -7.08436 TIMING: 402320 CPU: 1281.14, 0.00311889/step Wall: 1281.14, 0.00311888/step, 0.0846257 hours remaining, 239.253906 MB of memory in use. ENERGY: 402320 4047.6503 20368.4633 14634.5258 255.5868 -202609.6251 2759.3536 123.1006 0.0000 52266.1096 -108154.8352 300.3741 -160420.9447 -107793.4579 300.2407 -80.2288 -53.7072 763682.6646 -14.2029 -14.1074 PRESSURE: 402360 17.781 107.719 -13.1265 32.6404 -45.4416 127.584 -51.7986 252.738 97.1174 GPRESSURE: 402360 69.8644 89.3915 -64.3967 70.157 -11.2351 108.226 -113.307 145.667 80.7137 PRESSAVG: 402360 83.2123 16.4255 12.4638 -96.5188 31.5887 75.1892 -9.2373 191.641 7.08771 GPRESSAVG: 402360 80.1211 22.1934 11.9732 -96.9625 37.8352 79.6889 -3.45812 185.232 3.56983 TIMING: 402360 CPU: 1281.27, 0.00311031/step Wall: 1281.27, 0.00311031/step, 0.0843586 hours remaining, 239.253906 MB of memory in use. ENERGY: 402360 3970.0458 20442.7868 14699.1605 251.3181 -203136.9093 3113.5980 119.4001 0.0000 52349.5230 -108191.0769 300.8534 -160540.5999 -107831.4683 300.1040 23.1523 46.4477 763207.2185 40.6296 40.5087 PRESSURE: 402400 -298.665 -46.8025 -80.6004 -99.0374 -227.978 8.52284 -127.999 89.4397 44.4132 GPRESSURE: 402400 -276.673 -57.2348 -18.2469 -54.0187 -230.113 28.4865 -100.357 132.757 109.517 PRESSAVG: 402400 -18.1731 63.8241 0.706669 0.770306 -22.6808 -33.0408 -44.4677 86.9274 69.224 GPRESSAVG: 402400 -18.6019 48.691 5.88865 12.3005 -16.0456 -26.7547 -61.6142 85.2748 63.3442 TIMING: 402400 CPU: 1281.39, 0.0031516/step Wall: 1281.39, 0.0031516/step, 0.0854433 hours remaining, 239.253906 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: 402400 3979.2290 20576.4092 14617.9954 272.8315 -202638.6391 2828.8485 119.4819 0.0000 52054.1400 -108189.7035 299.1559 -160243.8435 -107840.7642 299.9390 -160.7432 -132.4227 764600.4244 9.4567 9.5656 PRESSURE: 402440 36.6503 -144.609 -140.494 -123.036 -411.743 -97.6519 -220.31 -83.3345 304.662 GPRESSURE: 402440 104.937 -245.505 -160.094 -170.232 -393.281 -108.294 -281.098 -177.201 306.346 PRESSAVG: 402440 65.1636 -102.678 -175.939 -110.148 -80.0673 -23.8267 -236.075 28.8881 -4.79492 GPRESSAVG: 402440 68.766 -89.7896 -182.996 -112.65 -87.2814 -25.2021 -222.207 20.6039 -1.09302 TIMING: 402440 CPU: 1281.52, 0.0031297/step Wall: 1281.52, 0.0031297/step, 0.0848149 hours remaining, 239.253906 MB of memory in use. ENERGY: 402440 3990.9996 20515.9376 14663.7260 245.3767 -202642.5394 2992.1263 118.0427 0.0000 51987.3643 -108128.9661 298.7721 -160116.3304 -107765.3828 299.7138 -23.4769 6.0007 764785.8700 -6.5662 -6.5361 PRESSURE: 402480 207.682 -61.0198 259.039 -71.8599 -104.101 99.2745 177.559 78.2263 -277.385 GPRESSURE: 402480 244.923 6.57565 212.296 -32.9207 -119.794 224.576 54.7783 83.2952 -224.377 PRESSAVG: 402480 12.2637 -57.9767 129.362 -47.2644 20.2228 52.8958 54.3747 31.9106 7.38558 GPRESSAVG: 402480 16.0972 -62.2743 132.917 -56.1151 21.5124 44.7897 46.4289 46.98 1.56748 TIMING: 402480 CPU: 1281.64, 0.00313061/step Wall: 1281.64, 0.00313061/step, 0.0848048 hours remaining, 239.253906 MB of memory in use. ENERGY: 402480 3961.2390 20465.7238 14620.0195 218.5927 -202759.7223 2888.3132 120.1198 0.0000 52403.1323 -108082.5818 301.1615 -160485.7141 -107717.2538 300.2534 -57.9346 -33.0823 763929.1431 13.2907 13.0591 PRESSURE: 402520 43.149 105.158 91.0725 98.2853 -92.7609 89.5937 -8.50191 81.9365 -159.21 GPRESSURE: 402520 19.3929 106.347 151.343 110.1 59.9283 114.339 39.1231 22.8637 -190.234 PRESSAVG: 402520 -16.7554 -34.2797 127.793 -42.6522 26.8618 27.1585 33.7405 7.82519 30.5709 GPRESSAVG: 402520 -16.0689 -28.577 131.866 -45.6198 30.0605 23.8423 33.9743 10.0106 28.1592 TIMING: 402520 CPU: 1281.77, 0.00311622/step Wall: 1281.77, 0.00311621/step, 0.0843801 hours remaining, 239.253906 MB of memory in use. ENERGY: 402520 4002.6521 20431.0422 14532.9592 258.2868 -202602.8685 2891.2024 120.9331 0.0000 52258.4582 -108107.3345 300.3301 -160365.7927 -107736.5045 299.9731 -69.6073 -36.9708 763805.6367 13.5591 14.0503 PRESSURE: 402560 -43.7306 -139.315 220.957 -123.655 29.3271 159.71 100.72 190.103 -62.6065 GPRESSURE: 402560 -20.2649 -74.7976 178.132 -151.282 3.55967 126.517 86.9332 235.382 10.6214 PRESSAVG: 402560 45.9997 -47.1098 22.7634 -47.8085 65.9057 50.1694 -82.219 52.7253 -6.43286 GPRESSAVG: 402560 39.0952 -55.3433 16.1315 -38.8553 67.0229 54.3604 -77.5178 53.832 -0.777809 TIMING: 402560 CPU: 1281.89, 0.00309709/step Wall: 1281.89, 0.00309709/step, 0.0838278 hours remaining, 239.253906 MB of memory in use. ENERGY: 402560 3974.0898 20466.5021 14579.1823 259.1674 -202565.0178 2724.1270 131.3417 0.0000 52361.1545 -108069.4530 300.9203 -160430.6075 -107700.5236 300.8839 -25.6700 -2.0280 764751.1367 35.1575 35.1134 PRESSURE: 402600 -64.1389 64.9546 185.447 64.8252 -183.778 -24.2854 52.79 -16.3531 15.3994 GPRESSURE: 402600 11.8599 97.2813 88.6312 -1.5699 -128.235 1.38948 40.7698 -102.636 -48.6156 PRESSAVG: 402600 -15.1734 -101.878 99.2731 -91.9195 75.6199 -20.9586 -24.8797 2.23781 -23.4359 GPRESSAVG: 402600 -15.4191 -95.04 98.8311 -98.0821 68.6921 -17.5353 -25.4328 -6.14637 -18.255 TIMING: 402600 CPU: 1282.02, 0.00314875/step Wall: 1282.02, 0.00314876/step, 0.0851913 hours remaining, 239.253906 MB of memory in use. ENERGY: 402600 3922.1151 20350.1206 14675.9590 234.1878 -202784.8117 2889.4902 119.6574 0.0000 52345.6088 -108247.6728 300.8309 -160593.2816 -107881.1775 300.6149 -77.5060 -54.9970 764362.6935 12.3369 11.6727 PRESSURE: 402640 -159.812 -313.802 134.33 -299.148 290.169 48.9951 -4.43306 106.78 -100.113 GPRESSURE: 402640 -89.416 -291.163 159.138 -190.822 233.188 34.6151 1.7025 84.6674 -36.9764 PRESSAVG: 402640 -32.4847 -72.1638 95.5377 -70.2543 55.6757 -83.4377 -45.965 -50.3931 24.0441 GPRESSAVG: 402640 -31.2835 -76.2315 102.4 -60.2096 57.6709 -88.5612 -51.6183 -45.5258 20.7758 TIMING: 402640 CPU: 1282.14, 0.00313757/step Wall: 1282.14, 0.00313757/step, 0.0848539 hours remaining, 239.253906 MB of memory in use. ENERGY: 402640 3980.2451 20523.3766 14649.1754 242.3164 -202987.2328 3064.8684 120.7491 0.0000 52088.0296 -108318.4721 299.3506 -160406.5018 -107961.7968 300.0839 10.0813 35.5985 764719.1533 15.7450 15.7210 PRESSURE: 402680 -327.614 -91.6049 -64.7149 -125.143 -114.006 -27.4156 -164.399 74.4742 429.218 GPRESSURE: 402680 -251.826 -170.509 -39.9511 -295.346 -163.112 10.8976 -163.172 57.0896 460.398 PRESSAVG: 402680 46.0999 -100.859 143.471 -106.658 33.5759 -50.8155 39.4724 45.4136 -9.83581 GPRESSAVG: 402680 49.7864 -101.44 137.778 -125.671 29.6199 -49.5808 43.6082 40.3839 -11.3526 TIMING: 402680 CPU: 1282.27, 0.00317026/step Wall: 1282.27, 0.00317026/step, 0.0857028 hours remaining, 239.238281 MB of memory in use. ENERGY: 402680 4031.1341 20427.2765 14556.7885 232.7623 -203047.9886 3025.9638 121.9626 0.0000 52356.8221 -108295.2787 300.8954 -160652.1008 -107940.3566 299.8990 -4.1343 15.1534 764135.7390 23.2800 22.6846 PRESSURE: 402720 145.745 139.859 -18.3302 74.8531 -126.362 247.516 -83.8479 316.674 103.063 GPRESSURE: 402720 168.359 221.042 -5.85121 20.4949 -50.8129 290.523 -160.979 276.052 99.9995 PRESSAVG: 402720 62.6342 -56.5812 113.391 -101.93 -94.7326 1.37619 7.02595 95.27 -17.1918 GPRESSAVG: 402720 53.5724 -56.1616 114.86 -90.1289 -84.5598 8.30399 9.23367 95.1805 -15.8192 TIMING: 402720 CPU: 1282.4, 0.00312952/step Wall: 1282.4, 0.00312952/step, 0.0845666 hours remaining, 239.253906 MB of memory in use. ENERGY: 402720 4028.2619 20447.5669 14587.3013 261.1915 -203237.4404 3222.8638 105.9276 0.0000 52342.1026 -108242.2248 300.8108 -160584.3275 -107883.3722 299.8159 40.8153 72.5153 763995.9806 -16.4301 -15.6022 PRESSURE: 402760 -115.384 84.5578 269.059 22.5818 -197.27 -153.909 261.341 -197.092 -43.8248 GPRESSURE: 402760 3.08357 143.549 336.557 4.59445 -206.146 -79.7427 337.728 -132.067 -93.3828 PRESSAVG: 402760 32.8974 114.041 4.39254 47.9886 -48.0108 23.6816 -23.4608 22.0607 56.3141 GPRESSAVG: 402760 32.8567 110.587 3.21714 39.0034 -54.6162 19.0857 -22.4903 25.2451 61.2735 TIMING: 402760 CPU: 1282.52, 0.00310554/step Wall: 1282.52, 0.00310554/step, 0.0838842 hours remaining, 239.253906 MB of memory in use. ENERGY: 402760 3992.6670 20719.4259 14636.2128 259.6042 -203304.6102 3258.2448 109.2068 0.0000 52018.2740 -108310.9747 298.9497 -160329.2487 -107955.9854 299.8093 -118.8263 -98.8152 764236.8440 13.7336 13.1714 PRESSURE: 402800 84.2405 57.5136 -213.937 19.9191 -159.001 138.983 -115.304 33.568 -11.2774 GPRESSURE: 402800 45.0348 50.035 -278.767 -2.52701 -91.7884 129.589 -101.53 -20.0152 52.4439 PRESSAVG: 402800 -11.7546 53.6268 56.1437 -1.71516 -51.8991 68.1476 100.647 -3.72724 22.4037 GPRESSAVG: 402800 -14.7489 53.2266 60.4532 15.5689 -46.4309 68.1507 94.6106 -5.9478 20.0081 TIMING: 402800 CPU: 1282.64, 0.00311072/step Wall: 1282.64, 0.00311073/step, 0.0839897 hours remaining, 239.253906 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: 402800 3971.7447 20325.2454 14585.8265 271.3738 -203177.5605 3153.3431 122.5319 0.0000 52425.0746 -108322.4205 301.2876 -160747.4950 -107945.7510 300.0956 -28.6793 1.8968 764492.1561 -13.7500 -13.7239 PRESSURE: 402840 -44.0153 103.192 -214.962 143.432 277.593 210.494 -90.1243 27.5817 272.916 GPRESSURE: 402840 60.3731 -6.89584 -151.081 110.03 239.737 178.446 -38.1029 18.3512 280.137 PRESSAVG: 402840 -28.0199 49.4941 -200.715 55.9811 -6.50379 178.598 -84.1541 15.3024 45.744 GPRESSAVG: 402840 -20.7348 55.0297 -203.22 44.1494 -9.32529 170.176 -75.4137 18.6326 41.4342 TIMING: 402840 CPU: 1282.77, 0.00309448/step Wall: 1282.77, 0.00309448/step, 0.0835165 hours remaining, 239.253906 MB of memory in use. ENERGY: 402840 3986.3594 20600.2639 14592.2247 236.7714 -203063.4150 3105.7154 123.5698 0.0000 52078.8748 -108339.6356 299.2980 -160418.5104 -107984.4612 299.9953 168.8310 193.4155 764463.9867 3.7401 3.7914 PRESSURE: 402880 139.956 -310.061 148.171 -243.689 233.248 104.77 217.785 -1.27022 322.418 GPRESSURE: 402880 160.814 -206.17 147.792 -138.402 282.264 177.258 29.4426 -39.9844 351.067 PRESSAVG: 402880 25.4525 -38.1485 -55.7916 14.743 71.7017 208.101 42.9274 70.9007 -98.5908 GPRESSAVG: 402880 21.6964 -44.4452 -57.4169 20.0851 74.1844 211.312 37.5117 66.5062 -95.2711 TIMING: 402880 CPU: 1282.89, 0.00312977/step Wall: 1282.89, 0.00312977/step, 0.0844343 hours remaining, 239.253906 MB of memory in use. ENERGY: 402880 3976.0429 20338.7537 14615.0603 236.1356 -202995.9042 3128.0978 120.0541 0.0000 52268.6901 -108313.0695 300.3889 -160581.7596 -107941.7593 299.4980 231.8739 264.7153 764906.3813 -0.4789 0.2032 PRESSURE: 402920 158.85 104.53 -99.8183 204.247 -89.0562 366.915 -36.9167 331.942 354.678 GPRESSURE: 402920 185.877 98.3471 -0.103566 123.394 -21.5997 367.385 -43.6587 328.759 354.568 PRESSAVG: 402920 -5.68833 38.2373 -72.7813 127.988 -45.39 95.7769 -10.4352 16.2563 34.2772 GPRESSAVG: 402920 4.61963 48.5959 -67.6151 119.43 -52.4835 106.249 -12.0947 16.79 31.441 TIMING: 402920 CPU: 1283.02, 0.00312257/step Wall: 1283.02, 0.00312257/step, 0.0842053 hours remaining, 239.253906 MB of memory in use. ENERGY: 402920 3972.4358 20506.2468 14632.6539 232.0767 -203646.0377 3632.0358 118.3424 0.0000 52247.8126 -108304.4336 300.2689 -160552.2463 -107943.3635 299.6390 141.4905 172.9485 764413.5901 -5.6004 -5.4743 PRESSURE: 402960 72.2576 -77.6335 -161.493 -18.7939 -86.4508 34.7369 -175.518 68.3952 287.732 GPRESSURE: 402960 113.305 -10.6192 -219.264 90.8766 -57.1448 94.6854 -72.6507 98.3267 297.241 PRESSAVG: 402960 -47.9235 -16.4159 -11.7372 61.885 -35.821 36.0453 28.2995 36.5282 71.0561 GPRESSAVG: 402960 -60.0994 -22.3232 -18.4739 67.9724 -29.7736 33.5707 40.7264 44.247 75.527 TIMING: 402960 CPU: 1283.14, 0.00316918/step Wall: 1283.14, 0.00316918/step, 0.085427 hours remaining, 239.253906 MB of memory in use. ENERGY: 402960 3979.9827 20540.4553 14601.9947 236.1909 -203067.5354 3077.3986 122.6523 0.0000 52232.1875 -108276.6735 300.1791 -160508.8610 -107916.9811 300.4761 91.1797 117.8003 763832.1465 -4.2295 -4.7820 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: 403000 -6.56011 -94.8728 -55.4504 -48.3526 157.088 -226.899 -129.593 -160.163 -258.706 GPRESSURE: 403000 65.9005 -132.506 -71.7807 -65.8713 124.64 -257.795 -79.8208 -49.4374 -219.988 PRESSAVG: 403000 63.2402 49.0073 4.7128 91.8305 -42.1536 -38.0901 -42.8477 26.6156 -44.8595 GPRESSAVG: 403000 70.7963 51.1422 8.98857 88.8022 -43.5929 -41.1642 -52.3612 21.4307 -48.8841 TIMING: 403000 CPU: 1283.35, 0.00506226/step Wall: 1283.35, 0.00506226/step, 0.1364 hours remaining, 239.378906 MB of memory in use. ENERGY: 403000 3990.8154 20620.5504 14587.1726 251.8799 -202622.7559 2875.2862 115.2657 0.0000 51854.8949 -108326.8908 298.0108 -160181.7857 -107970.0633 299.3546 -36.0594 -9.8159 764020.5055 -7.9243 -7.2269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 403000 PRESSURE: 403040 138.207 152.389 126.777 136.54 -465.298 -111.837 25.7957 -89.3159 12.4699 GPRESSURE: 403040 73.5465 29.3984 136.424 197.23 -309.433 -70.3626 -12.0664 -101.848 -10.7293 PRESSAVG: 403040 177.372 -10.2817 111.569 14.161 -26.34 -2.28844 21.348 35.7169 -10.5626 GPRESSAVG: 403040 179.488 -21.1027 111.302 27.109 -25.8193 -10.0012 18.4031 27.4286 -14.6954 TIMING: 403040 CPU: 1283.49, 0.0035869/step Wall: 1283.49, 0.0035869/step, 0.0966072 hours remaining, 239.378906 MB of memory in use. ENERGY: 403040 3980.0917 20647.7104 14586.7594 256.4799 -202944.5621 2849.4596 106.8271 0.0000 52061.5465 -108455.6876 299.1984 -160517.2341 -108101.2360 299.2232 -104.8739 -82.2052 763924.6280 46.8231 46.3245 PRESSURE: 403080 -158.721 351.542 -18.2808 283.023 163.547 113.908 -119.848 45.6974 529.17 GPRESSURE: 403080 -36.8367 305.861 -15.0166 277.473 124.51 52.1749 -9.37964 17.3555 541.296 PRESSAVG: 403080 -118.774 153.637 50.5367 105.814 161.345 40.5405 -47.2961 25.5907 -46.7423 GPRESSAVG: 403080 -122.78 164.021 49.4084 94.3473 160.123 40.0602 -38.9166 26.1629 -39.7793 TIMING: 403080 CPU: 1283.62, 0.00311445/step Wall: 1283.62, 0.00311446/step, 0.0838481 hours remaining, 239.378906 MB of memory in use. ENERGY: 403080 3975.1198 20677.9643 14641.5498 239.3931 -202954.2413 3009.8541 123.4288 0.0000 51926.0097 -108360.9218 298.4195 -160286.9315 -108009.3455 299.8747 177.9984 209.6567 763997.6626 -1.3902 -0.8118 PRESSURE: 403120 -62.484 155.529 1.16967 80.7778 -297.623 -15.5133 -46.7423 -106.141 -284.598 GPRESSURE: 403120 -143.077 85.6561 23.4618 110.048 -123.652 -20.2541 -62.07 -87.366 -301.117 PRESSAVG: 403120 71.8017 19.4129 117.134 -55.8955 -3.33696 54.1047 35.2667 -36.3767 60.342 GPRESSAVG: 403120 67.3025 24.7633 116.115 -58.8907 0.316287 55.6172 33.2385 -27.8853 61.3123 TIMING: 403120 CPU: 1283.74, 0.00316761/step Wall: 1283.74, 0.00316761/step, 0.0852439 hours remaining, 239.378906 MB of memory in use. ENERGY: 403120 3962.5657 20555.8101 14620.0839 227.9958 -203056.1415 2925.8948 136.2533 0.0000 52211.3102 -108416.2276 300.0591 -160627.5379 -108058.1594 300.1781 -214.9016 -189.2820 764359.5559 42.9356 42.9770 PRESSURE: 403160 4.22887 -28.3127 -77.6416 -46.5536 -305.267 212.534 -124.509 116.182 -201.035 GPRESSURE: 403160 39.1323 -81.9602 -142.991 -47.3695 -282.986 250.398 -166.433 229.337 -169.523 PRESSAVG: 403160 -87.8902 59.173 40.1867 14.1351 37.0359 207.263 1.25422 117.994 -24.548 GPRESSAVG: 403160 -85.6765 51.6959 37.186 17.0338 36.0908 216.224 3.79276 113.69 -25.0105 TIMING: 403160 CPU: 1283.87, 0.00310904/step Wall: 1283.87, 0.00310904/step, 0.0836331 hours remaining, 239.378906 MB of memory in use. ENERGY: 403160 4011.0020 20551.5246 14672.8245 236.2877 -203191.4240 3080.0141 127.7678 0.0000 52139.3265 -108372.6769 299.6454 -160512.0034 -108008.7264 299.5077 -167.3576 -137.7924 764486.7875 -25.1341 -24.8654 PRESSURE: 403200 -254.813 -49.3977 -86.8836 -55.162 -197.084 282.408 -111.72 168.626 -557.652 GPRESSURE: 403200 -225.011 -10.0996 -110.26 -95.6693 -145.95 191.657 -99.9204 93.4255 -567.482 PRESSAVG: 403200 19.8826 -19.2282 -72.1301 -32.516 26.145 132.488 -106.997 22.4645 -25.997 GPRESSAVG: 403200 22.992 -17.8599 -64.8012 -29.6873 23.191 131.205 -115.444 24.371 -25.1139 TIMING: 403200 CPU: 1283.99, 0.00310373/step Wall: 1283.99, 0.00310373/step, 0.083456 hours remaining, 239.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 403200 3992.8608 20549.2910 14628.2778 246.2422 -202646.5224 2630.9160 119.2277 0.0000 52075.4620 -108404.2449 299.2784 -160479.7069 -108036.3770 298.9521 -336.5161 -312.8144 765027.7851 6.6769 7.0230 PRESSURE: 403240 13.9883 -141.518 194.216 -171.482 165.818 -116.1 183.802 -181.604 -409.593 GPRESSURE: 403240 87.9693 -78.4193 280.846 -153.672 111.221 -15.6616 267.774 -306.09 -362.376 PRESSAVG: 403240 -101.497 53.9085 40.8221 45.9215 19.5649 159.118 26.7401 54.721 15.4861 GPRESSAVG: 403240 -96.3407 53.1465 45.2829 48.2572 16.317 159.53 32.9317 48.0958 14.1759 TIMING: 403240 CPU: 1284.12, 0.00311052/step Wall: 1284.12, 0.00311051/step, 0.0836037 hours remaining, 239.378906 MB of memory in use. ENERGY: 403240 3935.0946 20717.1014 14563.5182 259.7292 -202762.6349 2845.6928 114.4411 0.0000 51936.4560 -108390.6014 298.4795 -160327.0574 -108021.6154 299.2153 -76.5955 -54.3954 764595.2556 -22.1487 -21.9493 PRESSURE: 403280 -73.1741 -41.7536 101.888 -76.2324 -43.7952 -13.653 113.345 59.1538 115.634 GPRESSURE: 403280 3.57391 -58.5387 -8.81003 -92.633 2.53872 -38.6376 225.449 -0.570362 67.7429 PRESSAVG: 403280 -51.5181 -48.7567 108.102 -76.8751 -106.505 -55.8885 107.733 -67.0318 -0.259796 GPRESSAVG: 403280 -56.7955 -43.6355 99.0179 -77.8049 -99.0729 -61.4049 104.453 -56.2512 -2.57275 TIMING: 403280 CPU: 1284.24, 0.00312231/step Wall: 1284.24, 0.00312231/step, 0.0838862 hours remaining, 239.378906 MB of memory in use. ENERGY: 403280 4018.7470 20468.3071 14684.8066 235.4510 -202816.6643 3021.2873 113.3175 0.0000 51898.7082 -108376.0394 298.2626 -160274.7477 -108030.5929 298.8975 -0.4450 24.6185 763498.2056 -52.7610 -52.8137 PRESSURE: 403320 121.5 -101.16 -47.4119 -154.543 -49.4847 -25.3772 -74.8288 130.689 -166.932 GPRESSURE: 403320 162.36 -64.9034 -34.0708 -131.623 -15.9192 62.5568 -14.9573 316.939 -160.534 PRESSAVG: 403320 67.8321 20.3339 19.9461 -38.7983 -63.3512 -74.9322 14.7679 43.5068 -4.75397 GPRESSAVG: 403320 69.7549 15.0858 19.3256 -36.4175 -67.7826 -70.7369 12.4381 46.0938 -3.841 TIMING: 403320 CPU: 1284.36, 0.00310858/step Wall: 1284.36, 0.00310858/step, 0.0834826 hours remaining, 239.378906 MB of memory in use. ENERGY: 403320 3914.2314 20482.0266 14602.7033 241.9891 -202849.1568 2817.2976 119.7966 0.0000 52308.5020 -108362.6103 300.6177 -160671.1123 -107998.5337 299.1994 -31.6390 -4.6979 764538.8508 -0.0910 -0.6229 PRESSURE: 403360 -187.959 -44.5702 113.757 -18.1526 -436.864 -137.486 88.7708 92.9098 -239.557 GPRESSURE: 403360 -216.435 -88.5766 141.655 89.9932 -303.099 -80.0331 0.388849 -13.9215 -249.449 PRESSAVG: 403360 125.934 24.217 152.189 7.64022 -156.922 -230.498 114.2 -22.6372 33.3937 GPRESSAVG: 403360 122.712 23.5885 150.686 -0.43285 -153.615 -230.376 115.693 -33.9803 35.3469 TIMING: 403360 CPU: 1284.49, 0.00316104/step Wall: 1284.49, 0.00316104/step, 0.0848563 hours remaining, 239.378906 MB of memory in use. ENERGY: 403360 4005.5484 20429.6213 14631.7413 244.3902 -202854.6967 2903.6883 122.6687 0.0000 52066.5221 -108450.5165 299.2270 -160517.0386 -108087.6474 299.8089 -288.1266 -256.3277 764626.4861 0.8018 1.4815 PRESSURE: 403400 -118.792 60.417 -45.622 131.926 -264.69 -302.271 -46.0425 -119.477 269.359 GPRESSURE: 403400 -58.9619 72.4945 7.1027 13.2455 -237.523 -116.338 -22.5153 -187.937 238.568 PRESSAVG: 403400 33.8685 -12.3563 56.0325 45.5536 -89.1264 -93.6053 44.8636 114.613 36.6732 GPRESSAVG: 403400 34.5896 -7.15134 51.4681 53.4262 -90.0776 -98.1848 46.7276 113.269 36.999 TIMING: 403400 CPU: 1284.61, 0.00310245/step Wall: 1284.61, 0.00310245/step, 0.0832491 hours remaining, 239.378906 MB of memory in use. ENERGY: 403400 4004.6653 20541.2563 14601.1307 274.5338 -203117.9608 2911.1132 112.1837 0.0000 52187.1293 -108485.9485 299.9201 -160673.0778 -108124.5288 299.7188 -38.0409 -19.3057 764526.6558 -6.1949 -6.1630 PRESSURE: 403440 156.824 -24.0857 -45.8436 36.0467 58.2894 168.696 -51.8832 327.902 371.268 GPRESSURE: 403440 233.131 -84.7874 -100.292 -26.183 116.979 81.0652 59.0279 247.235 341.752 PRESSAVG: 403440 146.979 -20.3927 -34.1693 45.7544 -49.42 13.8204 -34.3682 190.57 1.85291 GPRESSAVG: 403440 150.212 -25.5196 -27.5197 36.4295 -51.7672 13.1032 -36.9996 192.69 0.916006 TIMING: 403440 CPU: 1284.74, 0.00310206/step Wall: 1284.74, 0.00310206/step, 0.0832042 hours remaining, 239.378906 MB of memory in use. ENERGY: 403440 3931.7115 20466.9677 14653.3162 243.0971 -203220.6113 3058.3484 118.3742 0.0000 52339.0772 -108409.7191 300.7934 -160748.7962 -108045.8245 300.1585 195.4606 230.6208 763185.0019 33.1374 33.1204 PRESSURE: 403480 303.778 81.1962 71.4461 97.9292 369.028 -199.531 125.985 -180.012 389.835 GPRESSURE: 403480 258.151 11.3289 55.7954 196.531 453.06 -117.089 154.003 -77.8599 422.051 PRESSAVG: 403480 4.93359 -10.4257 23.0642 30.3662 135.777 -6.73921 36.9653 77.2497 -29.4428 GPRESSAVG: 403480 2.49188 -8.80888 14.8507 40.5517 137.377 -5.8466 40.2408 79.6379 -28.0852 TIMING: 403480 CPU: 1284.86, 0.0031114/step Wall: 1284.86, 0.00311139/step, 0.0834198 hours remaining, 239.378906 MB of memory in use. ENERGY: 403480 3960.9907 20530.9702 14664.5856 240.6193 -203398.3717 3330.0441 122.0810 0.0000 52283.0838 -108265.9970 300.4716 -160549.0808 -107899.1612 300.5999 354.2139 377.7542 762717.2365 37.0893 37.2614 PRESSURE: 403520 248.515 343.785 122.291 352.44 36.9258 415.958 163.494 351.778 -43.2545 GPRESSURE: 403520 246.404 270.948 117.021 273.382 43.3999 398.436 116.267 256.709 44.5623 PRESSAVG: 403520 7.24786 -0.321291 -56.3561 7.07384 -37.5475 28.5176 2.54696 6.62105 -11.4192 GPRESSAVG: 403520 3.14415 -1.88201 -56.1483 10.3599 -35.9307 32.5661 5.99747 10.3184 -9.86696 TIMING: 403520 CPU: 1284.99, 0.00310225/step Wall: 1284.99, 0.00310226/step, 0.0831407 hours remaining, 239.378906 MB of memory in use. ENERGY: 403520 3962.4660 20549.6535 14575.7158 241.1335 -202692.0540 2797.1340 103.1312 0.0000 52238.8968 -108223.9234 300.2177 -160462.8201 -107862.8347 299.9772 80.7287 111.4555 763197.1910 -13.9063 -14.2179 PRESSURE: 403560 -357.262 -57.2815 -101.692 -68.1164 249.971 -175.451 -75.8959 -233.305 110.022 GPRESSURE: 403560 -326.029 38.6812 -156.759 -55.6974 239.442 -63.6958 -8.82286 -214.021 148.238 PRESSAVG: 403560 -34.6598 17.8169 -51.7984 22.4778 31.3927 79.3935 -28.0485 9.40682 24.4607 GPRESSAVG: 403560 -31.7962 25.6007 -42.9331 12.1912 28.3253 69.006 -33.2346 9.23341 25.0864 TIMING: 403560 CPU: 1285.11, 0.00311487/step Wall: 1285.11, 0.00311486/step, 0.0834437 hours remaining, 239.378906 MB of memory in use. ENERGY: 403560 3999.8118 20384.6929 14676.5038 238.8955 -202416.1196 2586.1439 111.0162 0.0000 52258.5953 -108160.4601 300.3309 -160419.0554 -107794.0152 299.6537 0.9106 20.5502 764595.9358 7.0646 7.2051 PRESSURE: 403600 394.377 66.7632 142.577 26.0864 -195.667 245.418 197.625 221.126 -131.365 GPRESSURE: 403600 411.114 72.487 87.7326 9.18853 -93.32 239.219 88.116 150.919 -172.214 PRESSAVG: 403600 -1.63359 5.64556 -78.2223 -20.1771 -129.143 10.8509 -44.5406 -35.654 15.4269 GPRESSAVG: 403600 -7.42232 3.60297 -80.587 -33.1925 -116.066 21.629 -46.0076 -36.1317 6.82903 TIMING: 403600 CPU: 1285.24, 0.00314681/step Wall: 1285.24, 0.00314681/step, 0.0842645 hours remaining, 239.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 403600 4037.4019 20486.8037 14617.9325 239.7474 -203026.7923 2891.5446 113.5857 0.0000 52363.5600 -108276.2164 300.9341 -160639.7764 -107917.7465 299.6387 22.4479 48.5267 763297.6472 -38.4498 -38.8864 PRESSURE: 403640 -253.603 -220.353 3.24174 -258.631 -141.381 -22.6598 102.493 -51.1331 89.4684 GPRESSURE: 403640 -213.132 -234.163 -39.2871 -171.452 -94.3814 -99.2562 76.8854 -24.9205 93.8615 PRESSAVG: 403640 58.0457 -7.96841 -25.5945 -53.2604 43.4336 0.356312 60.7067 -21.6652 54.8628 GPRESSAVG: 403640 65.8925 -11.2457 -25.0758 -32.6959 26.1714 -2.18318 65.3539 -24.5161 64.3312 TIMING: 403640 CPU: 1285.36, 0.00314404/step Wall: 1285.36, 0.00314404/step, 0.0841556 hours remaining, 239.378906 MB of memory in use. ENERGY: 403640 4084.7177 20461.5670 14634.3903 244.5103 -202778.9198 2874.7843 113.7012 0.0000 52046.7848 -108318.4643 299.1136 -160365.2490 -107947.9486 299.9303 -101.8384 -71.2173 764007.4044 52.1140 52.1317 PRESSURE: 403680 -71.7559 -35.7261 -42.3724 -51.441 -283.929 -67.088 63.1507 -8.86119 -446.519 GPRESSURE: 403680 -82.0276 -41.7126 -101.504 -16.9628 -278.407 -36.1126 86.0825 119.955 -371.732 PRESSAVG: 403680 -58.1146 -79.6127 -45.5489 -109.544 -157.05 -36.2233 56.3648 -35.658 28.8631 GPRESSAVG: 403680 -60.9442 -86.8226 -45.5065 -102.721 -152.966 -41.8709 50.7249 -30.6853 26.0626 TIMING: 403680 CPU: 1285.49, 0.00315004/step Wall: 1285.49, 0.00315004/step, 0.0842811 hours remaining, 239.378906 MB of memory in use. ENERGY: 403680 3983.1705 20456.3102 14670.5325 267.0809 -202698.2153 2803.9456 115.7812 0.0000 52126.0158 -108275.3787 299.5689 -160401.3945 -107910.1875 299.5553 -267.4012 -244.0558 766383.0718 -62.1006 -62.6160 PRESSURE: 403720 -73.338 -98.4263 27.5664 -57.248 460.179 238.154 98.4101 376.847 91.0417 GPRESSURE: 403720 -57.8676 -156.608 8.42345 -172.389 532.524 181.278 -14.0435 378.291 91.2482 PRESSAVG: 403720 -76.2228 11.2244 -38.2157 29.0615 37.3159 -54.5872 53.5286 41.8446 32.1673 GPRESSAVG: 403720 -78.4153 20.6015 -39.7424 2.2034 38.9251 -54.5407 50.283 28.8978 32.9731 TIMING: 403720 CPU: 1285.61, 0.00309663/step Wall: 1285.61, 0.00309663/step, 0.0828176 hours remaining, 239.378906 MB of memory in use. ENERGY: 403720 3883.4935 20642.9541 14716.2093 247.9596 -203377.3423 3221.6377 111.3332 0.0000 52132.7275 -108421.0274 299.6075 -160553.7548 -108059.9750 299.3220 159.2941 188.6348 764462.9561 -2.2465 -2.1724 PRESSURE: 403760 -221.64 -97.4306 271.58 -42.6646 -193.728 -199.411 281.466 -66.7751 -235.148 GPRESSURE: 403760 -169.777 -14.5071 297.157 44.6434 -139.317 -164.565 141.895 -73.6106 -257.117 PRESSAVG: 403760 -13.814 -151.651 90.5945 -101.479 -20.4204 -66.2859 141.887 79.2778 -46.0819 GPRESSAVG: 403760 -15.4886 -156.803 94.6234 -87.842 -18.0543 -57.6914 138.5 89.3719 -46.8391 TIMING: 403760 CPU: 1285.74, 0.00311391/step Wall: 1285.74, 0.00311391/step, 0.0832451 hours remaining, 239.378906 MB of memory in use. ENERGY: 403760 4021.7781 20390.6729 14612.7104 238.5514 -202708.0080 2860.1753 102.5029 0.0000 52095.6425 -108385.9746 299.3944 -160481.6171 -108022.5799 299.2369 -216.8386 -188.7369 765463.3358 -26.7721 -26.7940 PRESSURE: 403800 -61.7718 98.5327 222.185 150.992 -188.449 126.366 182.084 192.895 -217.995 GPRESSURE: 403800 -105.534 36.9737 229.603 133.143 -77.4571 87.1071 142.128 204.092 -215.671 PRESSAVG: 403800 31.2779 52.2315 25.0408 107.597 89.1511 -98.2884 -5.14597 6.72578 -24.7967 GPRESSAVG: 403800 31.3543 56.1261 23.6472 111.584 86.2782 -94.3301 -1.07033 3.67348 -22.9531 TIMING: 403800 CPU: 1285.86, 0.00312509/step Wall: 1285.86, 0.00312509/step, 0.0835094 hours remaining, 239.378906 MB of memory in use. ENERGY: 403800 3986.1022 20463.8331 14660.5449 234.6415 -202846.3844 3019.0290 111.2255 0.0000 51968.2436 -108402.7646 298.6622 -160371.0082 -108034.6136 299.3645 -156.0722 -132.8873 766222.9414 31.8774 31.5598 PRESSURE: 403840 20.7243 -213.759 -28.148 -163.081 69.933 -96.7916 -56.4545 -86.1427 26.0607 GPRESSURE: 403840 94.9112 -101.944 -67.2457 -215.477 87.4658 -3.28663 -111.632 -124.185 16.0663 PRESSAVG: 403840 -86.1877 72.2079 0.125662 124.279 4.56154 28.0716 -46.5889 70.3746 17.8485 GPRESSAVG: 403840 -81.2284 64.1776 3.25952 121.596 3.71727 20.4658 -45.7653 71.7533 14.4489 TIMING: 403840 CPU: 1285.99, 0.0032197/step Wall: 1285.99, 0.00321971/step, 0.0860019 hours remaining, 239.378906 MB of memory in use. ENERGY: 403840 3978.6211 20294.7967 14706.6810 274.6832 -202733.5204 2805.7232 118.7788 0.0000 52148.5385 -108405.6979 299.6984 -160554.2364 -108043.5778 299.3390 38.9060 66.1478 766065.7190 -21.2592 -21.0207 PRESSURE: 403880 -140.625 47.7792 14.7982 88.8042 -405.683 -26.4681 64.0461 -59.179 85.3666 GPRESSURE: 403880 -121.97 -17.6853 78.1761 68.2753 -348.703 -51.1718 24.8058 -34.3407 69.3094 PRESSAVG: 403880 -27.5862 -102.802 -14.0905 -56.5417 -81.6508 -105.202 6.45668 -118.155 -54.0638 GPRESSAVG: 403880 -30.8286 -101.676 -16.2225 -58.5319 -84.9063 -104.166 6.85114 -121.598 -49.8404 TIMING: 403880 CPU: 1286.12, 0.00317893/step Wall: 1286.12, 0.00317893/step, 0.0848776 hours remaining, 239.378906 MB of memory in use. ENERGY: 403880 4006.7254 20591.7869 14709.4794 229.1957 -203002.9708 2793.7205 120.5744 0.0000 52199.0616 -108352.4269 299.9887 -160551.4885 -107987.1727 299.4354 -153.6470 -133.7876 765764.7794 -54.4336 -55.1918 PRESSURE: 403920 -247.631 42.8592 -76.6795 43.1151 -312.335 -53.2256 36.927 -106.058 5.71363 GPRESSURE: 403920 -265.436 72.1867 -169.811 49.186 -196.233 -16.6987 30.5664 -35.5112 0.248534 PRESSAVG: 403920 23.5197 -78.4542 -80.5346 -57.6941 -45.3891 46.0228 0.00146327 2.70916 60.1421 GPRESSAVG: 403920 26.0666 -69.3306 -82.5969 -61.0971 -39.2312 47.7162 -3.85879 2.77366 51.8269 TIMING: 403920 CPU: 1286.24, 0.00313873/step Wall: 1286.24, 0.00313873/step, 0.0837692 hours remaining, 239.378906 MB of memory in use. ENERGY: 403920 4010.9460 20475.7807 14565.8321 226.2206 -203042.9913 3002.5055 115.6846 0.0000 52280.4543 -108365.5675 300.4565 -160646.0218 -107992.7500 299.9310 -184.7509 -153.8068 765400.2358 12.7576 12.8874 PRESSURE: 403960 -104.691 -50.9395 65.8654 -72.2564 -442.305 48.987 168.806 -14.0438 10.509 GPRESSURE: 403960 12.6785 -109.036 63.5411 -108.821 -417.272 -5.55834 181.745 -45.5666 -65.8674 PRESSAVG: 403960 61.8934 -45.443 0.22677 -48.1656 -24.4151 -19.599 105.943 -76.4736 -26.2088 GPRESSAVG: 403960 60.0513 -44.8748 -0.600789 -52.9969 -25.8141 -24.6889 99.7595 -62.695 -23.5195 TIMING: 403960 CPU: 1286.37, 0.00309095/step Wall: 1286.37, 0.00309095/step, 0.0824597 hours remaining, 239.378906 MB of memory in use. ENERGY: 403960 3905.7350 20567.3007 14606.7933 265.2225 -203041.3474 3060.3664 125.6602 0.0000 52102.8847 -108407.3846 299.4360 -160510.2693 -108045.7504 299.9075 -178.8291 -156.8202 765422.2974 3.7565 3.5726 PRESSURE: 404000 -14.8082 11.7549 230.77 -58.2051 -388.884 105.109 334.503 88.8069 -164.335 GPRESSURE: 404000 5.78536 24.1125 185.169 43.5554 -246.491 121.983 303.337 130.746 -247.572 PRESSAVG: 404000 72.8814 20.534 -66.1597 -30.3962 12.8504 33.0211 40.9319 -13.0989 46.8524 GPRESSAVG: 404000 75.6942 18.3779 -63.2649 -16.8319 8.66798 29.698 57.345 -18.5712 48.0064 TIMING: 404000 CPU: 1286.5, 0.00319668/step Wall: 1286.5, 0.00319668/step, 0.0852448 hours remaining, 239.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 404000 4086.4256 20372.2376 14625.9880 256.8780 -202946.3684 2832.5924 136.1171 0.0000 52278.5505 -108357.5792 300.4455 -160636.1298 -107995.4865 299.3587 -189.3426 -162.7594 764773.2463 44.1947 44.1229 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 -120.928 374.492 -15.1116 287.912 -30.1541 166.418 49.2089 226.652 -87.8176 GPRESSURE: 404040 -83.9261 280.639 -20.3329 225.629 -54.5516 131.561 92.7869 84.0746 -28.5116 PRESSAVG: 404040 -2.94359 102.106 12.017 15.4399 -145.227 46.8351 100.606 57.4445 -15.7619 GPRESSAVG: 404040 -4.61948 99.7629 6.34571 2.92547 -141.605 54.53 93.4513 47.8129 -16.3185 TIMING: 404040 CPU: 1286.74, 0.00600746/step Wall: 1286.74, 0.00600746/step, 0.160132 hours remaining, 239.378906 MB of memory in use. ENERGY: 404040 3998.8992 20499.3645 14664.8561 227.9086 -203225.0647 3090.8108 128.5042 0.0000 52295.3908 -108319.3304 300.5423 -160614.7212 -107958.2819 299.6322 -79.6333 -55.6631 764305.6555 -54.6440 -54.1810 PRESSURE: 404080 169.279 -7.53771 0.535594 -26.3503 -16.5281 -180.18 42.0372 -123.936 330.41 GPRESSURE: 404080 190.863 54.8867 41.4587 -55.9782 27.2708 -162.248 42.1647 -46.05 342.431 PRESSAVG: 404080 34.8006 19.0756 23.0016 -28.5307 55.026 -115.308 70.9993 -40.9265 -3.52168 GPRESSAVG: 404080 34.8296 22.0712 41.0661 -15.9552 55.4501 -116.982 63.6869 -28.2075 -5.32969 TIMING: 404080 CPU: 1286.86, 0.00310912/step Wall: 1286.86, 0.00310912/step, 0.0828407 hours remaining, 239.378906 MB of memory in use. ENERGY: 404080 4014.7429 20563.5676 14634.8178 269.1174 -202960.8253 2917.2650 119.3760 0.0000 52155.7471 -108286.1913 299.7398 -160441.9385 -107923.9360 300.3541 161.0539 186.8551 764868.9703 28.7683 28.3167 PRESSURE: 404120 433.178 -202.25 27.944 -124.731 -44.6374 56.0702 53.0204 91.6482 -164.234 GPRESSURE: 404120 382.935 -206.323 42.4428 -162.561 27.1851 52.771 21.7167 77.1804 -100.383 PRESSAVG: 404120 76.3884 -65.3177 -52.0933 -45.1339 -49.5587 12.6051 -13.7511 54.2062 64.6321 GPRESSAVG: 404120 80.9159 -61.7226 -69.4157 -50.457 -55.8667 6.50668 -7.70469 52.528 66.4934 TIMING: 404120 CPU: 1286.99, 0.00313585/step Wall: 1286.99, 0.00313585/step, 0.0835182 hours remaining, 239.378906 MB of memory in use. ENERGY: 404120 3990.8184 20585.2858 14644.5508 246.8577 -203385.0002 3273.1374 112.8783 0.0000 52228.2497 -108303.2222 300.1565 -160531.4718 -107935.0981 299.7924 74.7689 103.2455 764449.1357 30.4873 30.5142 PRESSURE: 404160 -96.1969 -141.256 35.9842 -54.0152 -58.5205 -172.676 42.7596 -131.376 92.9179 GPRESSURE: 404160 -94.4107 -104.375 78.4656 48.8405 -12.5003 -157.569 95.5294 -94.4073 116.835 PRESSAVG: 404160 43.847 -140.266 -95.3984 -46.1496 49.7902 -56.9309 -75.0888 4.70483 -84.952 GPRESSAVG: 404160 35.0133 -145.642 -93.5675 -46.1255 57.3528 -55.2068 -67.5542 -4.56006 -82.9735 TIMING: 404160 CPU: 1287.11, 0.0030833/step Wall: 1287.11, 0.0030833/step, 0.0820842 hours remaining, 239.378906 MB of memory in use. ENERGY: 404160 4049.7465 20650.6458 14589.4255 259.4200 -203102.6884 3029.9190 111.5447 0.0000 52091.4186 -108320.5683 299.3701 -160411.9869 -107961.9196 299.5205 -20.5998 3.3080 765557.4804 2.8951 3.1309 PRESSURE: 404200 -26.2112 91.5532 -98.6707 126.651 -82.0228 -41.6436 -158.583 -98.2391 -172.556 GPRESSURE: 404200 69.8895 -29.5566 -63.1635 113.055 -80.1691 -15.3016 -139.308 -130.124 -204.16 PRESSAVG: 404200 -58.3523 -46.2809 -2.62739 17.8385 80.9177 14.5897 -40.6318 -6.1306 9.82437 GPRESSAVG: 404200 -52.4224 -48.1664 -4.0104 14.1301 78.2753 28.4286 -50.452 -14.1066 7.42301 TIMING: 404200 CPU: 1287.23, 0.00309773/step Wall: 1287.23, 0.00309773/step, 0.082434 hours remaining, 239.378906 MB of memory in use. ENERGY: 404200 4047.6526 20526.4803 14731.1256 259.7863 -203144.7973 2809.7109 117.1985 0.0000 52274.2791 -108378.5641 300.4210 -160652.8431 -108009.9749 299.8452 -93.5968 -71.4798 764599.1465 10.7966 11.0919 PRESSURE: 404240 -74.3618 -102.215 -54.6351 -123.757 -49.9728 -120.094 -125.274 -166.229 -259.202 GPRESSURE: 404240 -58.7786 -49.7983 2.3794 -61.3775 -82.9878 -129.758 -224.201 39.848 -159.109 PRESSAVG: 404240 -13.2841 -83.6967 40.7036 -83.5815 75.4209 15.7176 -27.4306 -42.0579 -33.8569 GPRESSAVG: 404240 -17.4358 -86.3994 37.7456 -80.6096 73.6429 3.00948 -14.2279 -21.0858 -27.3734 TIMING: 404240 CPU: 1287.36, 0.00312228/step Wall: 1287.36, 0.00312228/step, 0.0830527 hours remaining, 239.378906 MB of memory in use. ENERGY: 404240 3995.2121 20491.0118 14600.8168 246.7675 -203283.2790 3230.1119 121.9759 0.0000 52182.6983 -108414.6847 299.8947 -160597.3830 -108053.4710 299.9082 -127.8454 -100.2917 765075.2232 9.4266 9.6112 PRESSURE: 404280 -11.6674 88.868 4.53513 45.8278 -50.9078 193.467 -11.2411 116.488 248.521 GPRESSURE: 404280 73.2985 84.6094 55.7191 -3.50445 30.1348 136.561 20.5683 45.2022 168.873 PRESSAVG: 404280 13.8145 -9.93708 -68.0444 -48.9227 -69.1487 64.6741 -116.818 3.24512 46.704 GPRESSAVG: 404280 20.8704 -13.4739 -61.1577 -42.7246 -65.7296 64.0051 -124.712 -4.10026 36.0666 TIMING: 404280 CPU: 1287.48, 0.00310613/step Wall: 1287.48, 0.00310613/step, 0.0825886 hours remaining, 239.378906 MB of memory in use. ENERGY: 404280 3929.7521 20385.5425 14643.8031 244.9902 -202895.5521 3242.6563 109.6729 0.0000 51991.6463 -108347.4888 298.7967 -160339.1351 -107974.2917 299.0896 61.9821 90.7687 765629.0710 -2.8767 -2.9309 LDB: ============= START OF LOAD BALANCING ============== 1300.68 LDB: ============== END OF LOAD BALANCING =============== 1300.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1300.68 PRESSURE: 404320 104.971 -244.899 48.641 -259.071 193.254 -18.9619 28.0541 -7.95746 -36.6118 GPRESSURE: 404320 190.164 -176.307 29.5034 -153.977 163.827 -49.6377 141.996 -28.6516 -8.56576 PRESSAVG: 404320 27.243 -108.141 78.4234 -131.955 43.1731 71.9862 70.4463 35.3562 5.06206 GPRESSAVG: 404320 16.7814 -110.684 77.8991 -138.9 45.6604 75.5268 66.8618 33.5615 12.8505 TIMING: 404320 CPU: 1287.61, 0.00318193/step Wall: 1287.61, 0.00318193/step, 0.0845686 hours remaining, 239.234375 MB of memory in use. ENERGY: 404320 3974.2583 20501.9408 14598.7006 243.9999 -202755.1439 2976.2034 103.6285 0.0000 51983.6314 -108372.7810 298.7506 -160356.4124 -108004.6804 298.7105 87.2044 115.1419 764558.8300 25.1594 25.0974 PRESSURE: 404360 -105.572 168.465 110.267 211.263 59.6149 -89.5429 113.556 -31.3828 -8.73822 GPRESSURE: 404360 -108.264 153.212 93.9488 128.548 142.003 -46.4967 -12.6926 -120.941 -25.2874 PRESSAVG: 404360 -75.5028 -37.8081 -44.4093 -26.0438 33.3185 -123.221 -46.6077 -84.2288 -26.6778 GPRESSAVG: 404360 -65.9114 -33.7465 -50.6513 -18.9452 29.2325 -116.272 -38.725 -74.1858 -29.4763 TIMING: 404360 CPU: 1287.73, 0.0030906/step Wall: 1287.73, 0.0030906/step, 0.0821068 hours remaining, 239.437500 MB of memory in use. ENERGY: 404360 4027.6084 20549.0396 14653.7128 263.4606 -203312.1795 3065.4307 107.4111 0.0000 52325.4301 -108320.0861 300.7150 -160645.5162 -107959.8706 299.4482 -18.2317 2.8175 765250.9827 -22.9540 -22.0517 LDB: ============= START OF LOAD BALANCING ============== 1300.99 LDB: Largest compute 6984 load 0.029913 is 15.3% of average load 0.196140 LDB: Average compute 0.004397 is 2.2% of average load 0.196140 LDB: TIME 1301 LOAD: AVG 0.19614 MAX 0.215562 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.438 MB LDB: TIME 1301 LOAD: AVG 0.19614 MAX 0.215562 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.438 MB LDB: TIME 1301 LOAD: AVG 0.19614 MAX 0.215562 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.438 MB LDB: ============== END OF LOAD BALANCING =============== 1301 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1301 PRESSURE: 404400 -136.671 -119.645 250.865 -78.4889 48.0332 -290.448 213.303 -185.78 218.637 GPRESSURE: 404400 -81.0685 -59.7471 174.55 -91.116 31.2645 -341.354 149.356 -116.731 242.217 PRESSAVG: 404400 -118.139 -119.278 102.851 -70.9164 -108.716 -140.027 71.2005 -63.8597 -3.61086 GPRESSAVG: 404400 -117.785 -111.584 104.176 -80.1039 -112.241 -150.347 65.1515 -65.675 -1.68572 TIMING: 404400 CPU: 1287.87, 0.0033932/step Wall: 1287.87, 0.0033932/step, 0.0901084 hours remaining, 239.492188 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: 404400 3962.8802 20559.8670 14655.0891 240.7394 -202968.6905 3097.7839 117.7218 0.0000 52015.6344 -108318.9748 298.9346 -160334.6092 -107955.4027 299.4673 43.3332 64.1377 765722.2219 -76.8221 -77.2374 PRESSURE: 404440 -113.87 -56.1983 -78.4247 -50.7746 -65.7656 -23.2972 -95.6281 68.7904 174.953 GPRESSURE: 404440 -120.727 -156.517 -17.1106 -12.5981 16.3937 70.1069 48.1307 -6.98399 205.563 PRESSAVG: 404440 -10.325 -18.9263 122.544 2.22399 5.65257 -80.9659 93.2401 30.3548 71.2397 GPRESSAVG: 404440 -10.0277 -14.6043 126.296 5.27095 1.92581 -75.9236 97.1178 25.2435 75.6065 TIMING: 404440 CPU: 1287.99, 0.00312849/step Wall: 1287.99, 0.00312849/step, 0.0830441 hours remaining, 239.492188 MB of memory in use. ENERGY: 404440 3968.4734 20452.9687 14619.9220 253.9754 -203175.4418 3193.3215 107.9119 0.0000 52247.8533 -108331.0157 300.2691 -160578.8690 -107971.7037 299.6310 -1.5609 33.7433 764845.0854 22.1891 22.5015 PRESSURE: 404480 -38.1914 36.7829 -90.933 59.0381 22.1792 -96.6241 -89.1864 -57.7381 -178.302 GPRESSURE: 404480 -28.3902 24.0637 -77.9648 144.189 -5.41987 -86.7148 -160.22 -163.218 -74.078 PRESSAVG: 404480 24.768 150.072 -85.7394 170.301 -62.6162 -49.3797 -87.1851 18.0108 -7.03682 GPRESSAVG: 404480 20.1069 139.055 -83.1972 166.391 -55.3667 -58.3074 -89.4051 11.9154 -9.93382 TIMING: 404480 CPU: 1288.12, 0.0031228/step Wall: 1288.12, 0.0031228/step, 0.0828583 hours remaining, 239.492188 MB of memory in use. ENERGY: 404480 4003.2436 20444.7564 14693.4632 259.9213 -202436.6110 2729.8872 109.1653 0.0000 51940.4139 -108255.7601 298.5023 -160196.1740 -107893.0153 299.1216 -64.7713 -35.9627 765739.5654 -14.9617 -15.0645 PRESSURE: 404520 65.9714 149.765 83.6639 134.842 -34.1494 -74.5598 103.169 36.3106 -180.322 GPRESSURE: 404520 132 278.463 63.0117 40.6678 -65.9845 12.899 -72.3445 93.0746 -135.619 PRESSAVG: 404520 14.8092 50.8427 -17.6766 53.0179 -113.587 -87.5603 -7.14919 -15.5268 -60.8007 GPRESSAVG: 404520 12.9955 56.8175 -18.1139 52.7214 -108.165 -75.5433 -4.7572 -13.9779 -64.7092 TIMING: 404520 CPU: 1288.24, 0.00310421/step Wall: 1288.24, 0.00310421/step, 0.0823306 hours remaining, 239.492188 MB of memory in use. ENERGY: 404520 3920.7596 20654.6492 14676.3562 249.3714 -202711.4436 2910.4287 112.5005 0.0000 52042.2766 -108145.1014 299.0877 -160187.3780 -107783.9497 298.9857 -49.4999 -23.2010 765337.7369 -53.1929 -53.2928 PRESSURE: 404560 87.1175 -81.1551 -193.542 -102.638 225.956 -47.2366 -213.905 22.884 435.952 GPRESSURE: 404560 134.482 -128.003 -242.969 -40.3139 237.961 -62.5271 -333.443 91.2802 456.718 PRESSAVG: 404560 -50.5451 12.3555 -107.097 -12.0273 24.6011 -131.77 -107.287 -30.6211 -87.8865 GPRESSAVG: 404560 -48.8674 4.48162 -107.269 -6.07523 20.9 -132.068 -118.963 -26.3287 -86.6058 TIMING: 404560 CPU: 1288.37, 0.00311551/step Wall: 1288.37, 0.00311551/step, 0.0825956 hours remaining, 239.492188 MB of memory in use. ENERGY: 404560 3947.8209 20726.8525 14619.1908 258.9027 -203062.4120 3115.7297 112.0969 0.0000 52076.2130 -108205.6056 299.2827 -160281.8186 -107854.5735 300.0765 249.6752 276.3871 765490.2406 -37.9435 -38.1910 PRESSURE: 404600 224.464 100.635 234.92 84.8096 -152.429 123.209 195.256 153.409 227.294 GPRESSURE: 404600 263.06 1.94942 292.419 113.388 -145.89 101.347 179.545 196.661 277.936 PRESSAVG: 404600 -48.0229 88.8177 -27.3749 80.116 75.9372 -40.6537 -53.337 14.8258 53.7924 GPRESSAVG: 404600 -49.5247 83.1278 -23.1952 88.8768 76.9615 -42.83 -37.8565 13.9285 55.8421 TIMING: 404600 CPU: 1288.49, 0.00311768/step Wall: 1288.49, 0.00311768/step, 0.0826186 hours remaining, 239.492188 MB of memory in use. ENERGY: 404600 3898.4342 20505.8508 14763.8957 239.3090 -203462.5742 3201.7161 114.7110 0.0000 52507.6839 -108230.9735 301.7624 -160738.6575 -107863.5764 300.5581 99.7767 131.7019 764951.7551 27.2356 27.7596 PRESSURE: 404640 -154.298 -133.522 -61.4331 -182.567 134.899 -7.45746 -28.3272 -32.8622 -137.693 GPRESSURE: 404640 -131.213 -209.4 -41.268 -67.4841 106.093 -127.083 -56.1166 45.1395 -76.6017 PRESSAVG: 404640 49.2494 63.6833 101.822 19.1954 -39.6389 -44.9626 90.8671 -52.0577 -41.7412 GPRESSAVG: 404640 55.0054 66.3657 94.5238 6.47662 -49.6601 -46.4231 89.1341 -52.8092 -39.8146 TIMING: 404640 CPU: 1288.62, 0.0031405/step Wall: 1288.62, 0.0031405/step, 0.0831882 hours remaining, 239.492188 MB of memory in use. ENERGY: 404640 4100.9475 20700.3804 14641.0818 234.1710 -203241.7933 2981.8195 116.2679 0.0000 52299.8987 -108167.2265 300.5682 -160467.1253 -107813.3125 300.7358 -52.3641 -33.9070 764102.8571 -10.7102 -11.4898 PRESSURE: 404680 -160.635 23.3244 -12.7502 4.9574 66.1303 319.623 1.30949 272.856 -269.573 GPRESSURE: 404680 -61.3846 97.3405 19.4944 -202.601 88.1903 280.211 -91.8429 342.65 -294.476 PRESSAVG: 404680 -30.1835 -5.49215 -14.0068 -34.6675 47.1695 98.524 14.879 56.1681 -23.6023 GPRESSAVG: 404680 -34.4834 2.73644 -9.48475 -29.3108 55.3941 92.8032 11.6166 51.1591 -28.3295 TIMING: 404680 CPU: 1288.74, 0.0031496/step Wall: 1288.74, 0.0031496/step, 0.0833944 hours remaining, 239.492188 MB of memory in use. ENERGY: 404680 3996.3487 20521.3397 14677.4288 261.8737 -202887.5594 2930.8599 110.9901 0.0000 52193.0683 -108195.6501 299.9543 -160388.7185 -107832.2812 300.8242 -121.3592 -89.2234 764891.1019 -2.2055 -2.4730 PRESSURE: 404720 378.89 41.8572 -75.1648 45.8547 200.627 -20.7389 -30.9961 -37.1464 169.316 GPRESSURE: 404720 395.788 -73.1285 -110.321 148.184 235.003 10.5485 79.2994 33.3102 172.308 PRESSAVG: 404720 -72.1037 30.5114 -8.64589 26.8924 155.157 170.753 22.2471 132.901 -46.0539 GPRESSAVG: 404720 -72.0234 27.286 -3.76084 34.1218 151.973 179.826 20.8982 135.737 -43.8609 TIMING: 404720 CPU: 1288.87, 0.00310953/step Wall: 1288.87, 0.00310953/step, 0.0822988 hours remaining, 239.492188 MB of memory in use. ENERGY: 404720 3948.4302 20544.7217 14754.4465 244.7194 -203078.1293 3164.6496 102.1129 0.0000 52096.5514 -108222.4976 299.3996 -160319.0490 -107863.1929 299.8175 249.6106 267.6998 764174.0342 12.3331 12.0297 PRESSURE: 404760 12.134 -129.879 23.3137 -128.375 266.042 5.11357 53.6013 -16.5702 404.398 GPRESSURE: 404760 76.3528 -110.829 -3.174 -86.8105 306.898 -88.7018 133.714 -58.6196 390.231 PRESSAVG: 404760 84.4006 -3.1798 4.92675 -3.50515 -157.995 -8.40407 48.4028 -25.8444 44.755 GPRESSAVG: 404760 83.2486 1.0267 5.18849 -12.4341 -154.114 -14.2839 47.209 -21.809 43.4946 TIMING: 404760 CPU: 1288.99, 0.00308533/step Wall: 1288.99, 0.00308533/step, 0.0816242 hours remaining, 239.492188 MB of memory in use. ENERGY: 404760 3978.0600 20525.5040 14721.6181 261.3732 -202719.3805 2837.4141 110.9507 0.0000 52069.5484 -108214.9120 299.2444 -160284.4604 -107848.4600 299.7353 227.5249 257.8273 764125.7725 -9.6132 -9.1237 PRESSURE: 404800 92.9152 -25.1319 -22.7192 -24.9586 368.133 182.827 -10.5142 105.602 335.12 GPRESSURE: 404800 205.431 -57.0759 -153.324 -15.5166 292.848 145.542 -126.515 259.947 389.56 PRESSAVG: 404800 -16.2387 143.025 10.8285 140.835 91.5605 205.782 31.1872 153.969 50.5114 GPRESSAVG: 404800 -12.607 133.955 10.8904 132.694 88.9267 206.928 16.7267 147.681 48.4877 TIMING: 404800 CPU: 1289.12, 0.0031353/step Wall: 1289.12, 0.0031353/step, 0.0829114 hours remaining, 239.492188 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: 404800 3985.1709 20389.2825 14615.4458 237.8531 -203167.7908 3243.9314 114.1476 0.0000 52122.7425 -108459.2171 299.5501 -160581.9595 -108099.0806 298.8801 265.3894 295.9461 763978.1949 41.9444 41.6025 PRESSURE: 404840 -8.83675 12.5593 271.701 56.3187 -67.5163 211.1 246.688 58.3507 -86.3172 GPRESSURE: 404840 -20.6668 -137.075 248.556 58.324 -51.5699 227.304 372.358 14.1871 -28.6848 PRESSAVG: 404840 -130.178 5.6146 37.8226 28.6777 37.2627 71.2281 31.4562 -35.7049 -3.39169 GPRESSAVG: 404840 -136.766 11.1711 30.2688 36.7414 39.6734 68.3177 50.7566 -32.4108 1.78507 TIMING: 404840 CPU: 1289.24, 0.00311469/step Wall: 1289.24, 0.00311468/step, 0.0823315 hours remaining, 239.492188 MB of memory in use. ENERGY: 404840 4063.5764 20514.0062 14722.1126 244.7598 -203280.3081 3021.1517 115.8995 0.0000 52106.5587 -108492.2432 299.4571 -160598.8019 -108119.7984 299.3659 -54.2234 -33.6405 764948.2518 -32.1023 -31.7692 PRESSURE: 404880 -179.117 -193.857 -31.8855 -105.18 42.1231 -25.1581 -80.3956 -161.588 -125.455 GPRESSURE: 404880 -157.546 -126.872 -65.1027 -18.992 89.3025 17.7307 -64.1762 -132.652 -123.57 PRESSAVG: 404880 41.3789 -91.6298 5.34445 -26.1867 -31.4151 17.3189 -36.4631 -136.331 -116.584 GPRESSAVG: 404880 43.8998 -99.4365 6.10146 -22.7288 -31.4947 17.3127 -38.9055 -126.623 -117.737 TIMING: 404880 CPU: 1289.37, 0.00314056/step Wall: 1289.37, 0.00314056/step, 0.0829806 hours remaining, 239.492188 MB of memory in use. ENERGY: 404880 4035.9056 20433.0961 14737.7786 246.9963 -203472.2291 3448.9321 106.4690 0.0000 51927.8095 -108535.2417 298.4298 -160463.0512 -108180.2244 298.6506 -87.4832 -63.9378 764769.4196 -35.5401 -35.1107 PRESSURE: 404920 82.1008 -45.6432 116.594 42.4116 1.75237 61.6948 92.0413 -1.89144 161.75 GPRESSURE: 404920 -2.71405 -8.49205 98.4182 -56.3109 137.788 -21.0238 176.354 -45.8909 171.852 PRESSAVG: 404920 -60.7958 -70.6646 96.1235 29.6294 12.0417 -0.106872 54.2448 -100.591 48.5086 GPRESSAVG: 404920 -60.6582 -61.8387 96.5714 26.4627 11.8661 -0.207828 64.8599 -110.066 48.253 TIMING: 404920 CPU: 1289.49, 0.00311238/step Wall: 1289.49, 0.00311238/step, 0.0822014 hours remaining, 239.492188 MB of memory in use. ENERGY: 404920 3974.0486 20564.7029 14712.9034 278.6193 -202972.6492 2964.7361 110.5219 0.0000 51870.1322 -108496.9848 298.0984 -160367.1170 -108137.9702 298.9955 81.8678 102.3087 765787.1320 -0.0818 -0.1797 PRESSURE: 404960 6.40168 20.2697 174.129 47.9066 61.7437 -173.404 181.416 -130.801 -253.615 GPRESSURE: 404960 107.422 43.9292 163.454 -108.397 108.598 -226.14 12.4628 -34.7561 -310.112 PRESSAVG: 404960 -93.9268 -80.4684 97.5 -18.7676 38.4651 -82.4051 95.8114 -92.5739 11.3601 GPRESSAVG: 404960 -91.9125 -82.8415 97.8875 -14.7118 39.0771 -78.6194 82.0337 -82.1407 10.4473 TIMING: 404960 CPU: 1289.62, 0.00312929/step Wall: 1289.62, 0.00312929/step, 0.0826133 hours remaining, 239.492188 MB of memory in use. ENERGY: 404960 4025.8850 20350.3885 14628.8004 249.3537 -203059.7161 2956.0757 105.5886 0.0000 52208.6776 -108534.9465 300.0440 -160743.6241 -108174.5626 298.8881 -61.8231 -31.3639 766243.3539 -14.7005 -14.1294 PRESSURE: 405000 -319.808 -25.6798 -245.398 -48.9757 -104.943 26.4067 -242.689 206.631 -189.722 GPRESSURE: 405000 -287.98 -56.0048 -124.254 -82.3285 -78.8068 -25.7818 -172.296 182.455 -163.396 PRESSAVG: 405000 37.8254 -76.1953 35.2219 -82.2212 -37.2055 -91.386 36.4578 22.4382 -2.99754 GPRESSAVG: 405000 43.0671 -77.3487 46.3595 -84.028 -44.892 -97.5514 41.84 13.9226 -3.28027 TIMING: 405000 CPU: 1289.75, 0.00321388/step Wall: 1289.75, 0.00321388/step, 0.0848106 hours remaining, 239.492188 MB of memory in use. ENERGY: 405000 4084.0395 20406.2434 14610.4430 241.1249 -202904.3156 2887.2799 108.3694 0.0000 51957.3297 -108609.4858 298.5995 -160566.8155 -108249.6885 298.4543 -204.8246 -176.7274 766613.2416 -0.7926 -1.7017 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 -11.6555 -25.1316 39.598 -138.837 -131.082 -488.659 80.6055 -259.54 -266.214 GPRESSURE: 405040 36.7692 94.7389 37.431 -166.538 -43.604 -585.915 44.9081 -116.006 -327.099 PRESSAVG: 405040 -35.0885 -20.3055 -0.705289 -92.563 -85.3116 -260.747 16.7217 -57.3208 -14.2029 GPRESSAVG: 405040 -43.6216 -24.1433 -12.4541 -93.6948 -74.196 -256.967 7.36378 -60.84 -15.0988 TIMING: 405040 CPU: 1289.98, 0.00578449/step Wall: 1289.98, 0.00578449/step, 0.152582 hours remaining, 239.492188 MB of memory in use. ENERGY: 405040 4015.7368 20436.5123 14684.3295 244.7353 -202634.4797 2579.8152 112.9819 0.0000 52014.4004 -108545.9684 298.9275 -160560.3687 -108184.6825 298.9954 -136.3174 -111.3114 767668.9569 -44.8677 -44.3054 PRESSURE: 405080 -12.4522 25.5434 70.841 -65.6241 -3.35459 18.2078 88.8159 192.146 431.355 GPRESSURE: 405080 28.2079 107.856 36.3691 -74.607 -14.5668 -64.9385 2.24406 211.796 469.858 PRESSAVG: 405080 -197.19 14.1032 -114.177 -94.6695 140.5 -134.077 -80.6177 69.4215 64.7852 GPRESSAVG: 405080 -187.214 19.3317 -114.909 -95.4974 128.907 -136.526 -67.2259 73.5853 64.3436 TIMING: 405080 CPU: 1290.1, 0.00314184/step Wall: 1290.1, 0.00314184/step, 0.0828397 hours remaining, 239.492188 MB of memory in use. ENERGY: 405080 4069.8549 20454.0077 14614.3120 268.6764 -203065.8723 3042.9206 117.1797 0.0000 51960.4601 -108538.4608 298.6175 -160498.9209 -108175.9584 298.9457 138.5160 161.1664 765137.1411 2.6985 2.0124 PRESSURE: 405120 118.83 60.2377 -114.006 -14.6792 90.5404 -35.8898 -92.3974 0.335632 160.229 GPRESSURE: 405120 101.548 93.7164 -135.116 -91.7365 140.153 -43.5466 -68.2706 -47.8827 218.036 PRESSAVG: 405120 -52.2171 29.6829 -60.5443 -52.6286 59.562 -129.124 -43.2133 -3.03915 -3.77478 GPRESSAVG: 405120 -60.5198 24.3988 -60.8387 -55.8221 72.0324 -127.281 -46.139 -8.4045 -7.47289 TIMING: 405120 CPU: 1290.23, 0.00313431/step Wall: 1290.23, 0.00313432/step, 0.0826066 hours remaining, 239.492188 MB of memory in use. ENERGY: 405120 4007.9118 20552.6731 14599.3818 260.9575 -203422.8896 3320.8921 111.5811 0.0000 52057.4192 -108512.0730 299.1747 -160569.4922 -108147.5394 299.5565 123.1997 153.2457 764941.6645 1.1901 1.3466 PRESSURE: 405160 -206.037 235.661 -269.87 207.021 174.183 291.952 -241.483 221.917 46.7273 GPRESSURE: 405160 -120.094 279.504 -182.974 145.05 179.072 237.265 -349.036 180.828 38.4664 PRESSAVG: 405160 -136.77 162.995 -25.6863 106.719 50.3738 20.0608 -5.55326 1.42067 -51.6765 GPRESSAVG: 405160 -130.022 170.696 -21.9594 118.065 39.1602 18.7232 -18.4552 4.62709 -48.1767 TIMING: 405160 CPU: 1290.35, 0.00312728/step Wall: 1290.35, 0.00312728/step, 0.0823865 hours remaining, 239.492188 MB of memory in use. ENERGY: 405160 3955.4340 20497.5983 14583.6852 248.6597 -203250.1977 3300.2199 112.8933 0.0000 52007.8812 -108543.8261 298.8900 -160551.7072 -108184.0273 299.0314 4.9576 32.4816 766842.2683 -46.0242 -46.3462 PRESSURE: 405200 106.07 274.65 178.286 261.176 3.49702 192.191 178.674 92.3491 -112.921 GPRESSURE: 405200 36.4317 250.484 226.597 212.262 56.3993 230.467 174.026 146.772 -18.7729 PRESSAVG: 405200 45.1159 111.302 -7.09784 91.74 -34.2697 143.628 20.4415 50.1867 21.4896 GPRESSAVG: 405200 37.9968 107.916 -7.77423 83.8488 -27.358 146.408 26.8694 47.4086 22.1777 TIMING: 405200 CPU: 1290.48, 0.00318555/step Wall: 1290.48, 0.00318554/step, 0.0838859 hours remaining, 239.492188 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: 405200 3990.2670 20692.0704 14629.8674 255.6749 -203155.7469 2905.9684 121.6758 0.0000 51974.2928 -108585.9302 298.6970 -160560.2230 -108220.4433 299.1126 -1.1181 24.6860 767086.3118 10.7786 10.9389 PRESSURE: 405240 -94.3364 -102.104 -109.197 -87.2577 216.148 329.428 -161.513 254.646 -199.753 GPRESSURE: 405240 30.3025 -51.3749 -138.037 54.3939 114.621 333.241 -95.5616 167.183 -161.024 PRESSAVG: 405240 -48.677 111.288 -17.5959 116.616 20.8787 175.352 -52.707 86.7859 -48.3774 GPRESSAVG: 405240 -45.8036 119.906 -16.7966 118.715 14.8694 183.375 -56.8049 84.2081 -47.4416 TIMING: 405240 CPU: 1290.61, 0.00312281/step Wall: 1290.61, 0.00312282/step, 0.0821994 hours remaining, 239.492188 MB of memory in use. ENERGY: 405240 4048.1848 20566.5308 14527.5988 247.6116 -203260.6781 3088.6454 121.1581 0.0000 52017.0624 -108643.8861 298.9428 -160660.9486 -108274.2489 298.8270 -25.9805 -5.3667 765724.3431 -25.3919 -26.1253 PRESSURE: 405280 -187.681 47.249 108.701 84.9671 -47.4538 37.4382 -6.38063 -0.517363 -200.353 GPRESSURE: 405280 -156.124 -30.7462 70.8178 -38.227 -20.8502 80.5015 9.76204 -160.878 -174.106 PRESSAVG: 405280 -66.056 -51.5085 85.3385 -36.783 -15.2724 3.11556 -1.69074 -49.6779 36.903 GPRESSAVG: 405280 -67.7105 -57.5214 70.1269 -30.8373 -15.3216 6.09615 6.41189 -49.3516 37.8349 TIMING: 405280 CPU: 1290.73, 0.00310908/step Wall: 1290.73, 0.00310908/step, 0.0818033 hours remaining, 239.492188 MB of memory in use. ENERGY: 405280 4064.7625 20472.7616 14646.2290 238.5294 -203305.7400 3047.7545 118.4262 0.0000 52078.2149 -108639.0621 299.2942 -160717.2770 -108278.7457 299.3701 -145.1626 -117.0265 764780.1328 -14.8085 -15.0657 PRESSURE: 405320 221.55 -115.124 217.063 -98.2885 -141.895 229.328 73.2731 210.358 -56.5039 GPRESSURE: 405320 229.372 -4.92257 244.45 -46.6844 -171.267 334.637 -19.7037 67.7775 35.8295 PRESSAVG: 405320 -21.0755 59.4286 85.3937 97.2942 62.2387 47.3574 -42.7367 20.8827 -24.1404 GPRESSAVG: 405320 -17.8923 69.1175 101.736 85.8299 65.8475 30.1639 -42.115 24.3852 -30.7737 TIMING: 405320 CPU: 1290.86, 0.00314273/step Wall: 1290.86, 0.00314273/step, 0.0826537 hours remaining, 239.492188 MB of memory in use. ENERGY: 405320 4020.9119 20566.6282 14580.2697 244.1140 -203553.9776 3187.4138 122.8811 0.0000 52104.5836 -108727.1754 299.4458 -160831.7589 -108358.9795 298.8468 7.7168 31.3116 765148.3887 5.6743 5.7271 PRESSURE: 405360 130.061 108.746 34.1352 83.8868 -352.897 111.821 -43.7708 19.3157 162.081 GPRESSURE: 405360 174.717 37.3284 -29.5147 100.261 -322.336 139.749 12.9423 45.253 172.235 PRESSAVG: 405360 113.195 -1.98876 78.1198 -1.68908 -56.3084 60.4882 -39.1186 22.3278 125.927 GPRESSAVG: 405360 111.501 -10.6102 70.4613 -1.66331 -53.5928 77.5518 -35.2482 25.977 126.731 TIMING: 405360 CPU: 1290.98, 0.00314445/step Wall: 1290.98, 0.00314446/step, 0.0826643 hours remaining, 239.492188 MB of memory in use. ENERGY: 405360 3982.8338 20414.6436 14598.7371 229.6854 -203463.4566 3038.9262 118.5354 0.0000 52215.8883 -108864.2069 300.0854 -161080.0952 -108491.0190 299.2554 -20.2517 8.2053 766612.5175 60.9378 61.5466 PRESSURE: 405400 -181.002 -128.529 46.442 -161.114 -154.045 287.393 38.1381 149.825 48.2269 GPRESSURE: 405400 -133.162 -193.94 76.0809 22.737 -134.354 210.249 43.7111 136.01 59.7737 PRESSAVG: 405400 37.1749 59.2853 -19.8278 21.1416 -4.46797 167.235 -62.506 38.4995 -76.7644 GPRESSAVG: 405400 37.6001 57.3369 -12.5082 29.9015 -3.22553 150.154 -70.5266 47.7295 -79.3754 TIMING: 405400 CPU: 1291.11, 0.00315316/step Wall: 1291.11, 0.00315316/step, 0.0828581 hours remaining, 239.492188 MB of memory in use. ENERGY: 405400 3951.6000 20474.0382 14654.7974 255.8551 -203158.0502 3084.1445 123.4180 0.0000 51776.9757 -108837.2214 297.5630 -160614.1971 -108471.2932 298.4253 -95.6068 -69.2475 767738.0886 -14.6858 -15.0003 PRESSURE: 405440 -38.8449 -101.383 274.248 -89.2388 -116.339 -66.6392 265.791 -148.135 -128.295 GPRESSURE: 405440 -29.6893 -68.4614 260.321 -164.296 -55.7538 -57.6595 179.783 -63.1306 -127.871 PRESSAVG: 405440 76.0225 -103.093 103.458 -113.366 -120.581 109.584 96.8754 -8.13028 1.33566 GPRESSAVG: 405440 74.5365 -99.1653 102.673 -116.434 -126.209 114.299 99.956 -17.6534 9.53586 TIMING: 405440 CPU: 1291.23, 0.00314077/step Wall: 1291.23, 0.00314077/step, 0.0824976 hours remaining, 239.492188 MB of memory in use. ENERGY: 405440 3976.9518 20378.3911 14589.2558 254.7302 -203163.5247 3038.2233 117.4907 0.0000 51956.6337 -108851.8479 298.5955 -160808.4816 -108487.7855 297.9136 -94.4928 -71.1049 767720.5421 -14.4077 -14.0454 PRESSURE: 405480 -6.13997 -144.324 75.2046 -43.288 -277.535 121.537 71.9139 59.224 -382.388 GPRESSURE: 405480 64.7417 -24.0162 -24.0763 -1.22353 -237.315 180.915 209.324 -4.9591 -413.128 PRESSAVG: 405480 94.6326 -34.6244 -85.4597 23.7018 -107.233 98.1845 -98.6084 28.1161 -20.3556 GPRESSAVG: 405480 90.8009 -30.1843 -89.7371 17.7991 -102.375 108.211 -93.8384 20.548 -21.4901 TIMING: 405480 CPU: 1291.36, 0.00312543/step Wall: 1291.36, 0.00312543/step, 0.0820599 hours remaining, 239.492188 MB of memory in use. ENERGY: 405480 3995.5763 20446.4290 14672.0166 259.4540 -203423.8931 3185.7789 110.5900 0.0000 51980.1371 -108773.9113 298.7306 -160754.0484 -108416.6287 298.1727 -222.0208 -195.2336 766289.0634 -10.9853 -11.0215 PRESSURE: 405520 -138.179 71.2595 197.627 158.842 -287.482 238.348 247.763 206.896 -257.327 GPRESSURE: 405520 -204.476 3.3762 173.64 60.8886 -236.14 138.396 267.669 86.9027 -154.954 PRESSAVG: 405520 33.1713 -11.9061 32.0837 79.3739 -31.0211 78.107 63.5503 37.7109 -35.8913 GPRESSAVG: 405520 39.7258 -12.4622 34.5019 69.793 -34.18 69.8646 66.87 43.6247 -39.3132 TIMING: 405520 CPU: 1291.48, 0.00315709/step Wall: 1291.48, 0.00315709/step, 0.0828562 hours remaining, 239.492188 MB of memory in use. ENERGY: 405520 3928.9802 20404.2950 14648.3004 252.6360 -203043.9690 2862.0261 116.1010 0.0000 51979.4826 -108852.1477 298.7268 -160831.6304 -108480.7905 298.7107 -227.6627 -198.5235 766679.4648 -11.2471 -11.2558 PRESSURE: 405560 -520.613 -89.5487 62.6528 -14.7443 -183.407 -50.3874 110.073 -95.4428 -51.2273 GPRESSURE: 405560 -387.342 -152.123 62.7636 16.7731 -186.657 -74.5842 54.2881 -171.606 -90.3739 PRESSAVG: 405560 75.7025 -82.8859 -22.9445 9.6178 -81.7599 69.2868 29.4788 39.2573 -12.3162 GPRESSAVG: 405560 74.1056 -88.0271 -24.4262 20.2303 -83.9948 61.3508 21.8378 40.7254 -9.56383 TIMING: 405560 CPU: 1291.61, 0.00316687/step Wall: 1291.61, 0.00316687/step, 0.0830775 hours remaining, 239.492188 MB of memory in use. ENERGY: 405560 3888.1010 20477.0957 14596.3545 270.0817 -202566.3336 2615.9039 121.4811 0.0000 51695.0391 -108902.2766 297.0921 -160597.3157 -108540.0359 298.5974 -251.7491 -221.4578 766835.5838 -6.1246 -6.4843 PRESSURE: 405600 308.993 -58.3924 63.8701 -14.5727 263.294 -117.525 57.2591 -173.674 166.368 GPRESSURE: 405600 214.532 -9.82736 34.3843 -94.3811 385.806 -138.828 -21.7171 -81.823 215.052 PRESSAVG: 405600 56.5305 -71.2957 8.26849 -17.3202 28.0129 83.6226 29.1163 29.8622 -53.7748 GPRESSAVG: 405600 55.8182 -66.5305 14.0436 -18.1657 31.3487 93.7349 25.0336 30.2019 -54.5318 TIMING: 405600 CPU: 1291.74, 0.00316484/step Wall: 1291.74, 0.00316484/step, 0.082989 hours remaining, 239.492188 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: 405600 3959.1849 20460.7189 14524.7382 263.2637 -203279.4806 3098.2422 118.8669 0.0000 51947.1057 -108907.3600 298.5407 -160854.4657 -108545.4916 297.6065 246.2183 271.7967 764407.8827 10.2562 10.8784 PRESSURE: 405640 65.4328 12.8818 368.878 38.1116 246.905 -28.4081 315.983 -52.6387 362.651 GPRESSURE: 405640 83.5679 -53.7097 380.781 79.5352 319.911 4.51949 221.772 -156.567 353.44 PRESSAVG: 405640 -10.077 -93.3771 83.1036 -55.8128 84.7345 18.985 44.1531 -14.385 72.9999 GPRESSAVG: 405640 -10.056 -99.2787 71.3597 -58.704 80.644 17.3817 46.0652 -12.4822 73.2905 TIMING: 405640 CPU: 1291.86, 0.00312862/step Wall: 1291.86, 0.00312862/step, 0.0820045 hours remaining, 239.492188 MB of memory in use. ENERGY: 405640 3992.9958 20430.1147 14588.1614 255.8016 -203629.6279 3347.7321 112.2615 0.0000 51997.3367 -108905.2242 298.8294 -160902.5609 -108546.6897 298.3944 224.9963 252.3065 764256.4197 49.2192 47.9595 PRESSURE: 405680 363.37 354.666 143.01 337.288 6.12515 -310.085 63.0175 -303.562 352.533 GPRESSURE: 405680 297.712 303.596 58.0268 337.606 124.218 -265.249 -23.9601 -227.98 384.132 PRESSAVG: 405680 -29.3965 102.911 239.015 109.955 6.0827 -114.558 167.266 -125.853 43.2106 GPRESSAVG: 405680 -35.1185 108.217 250.67 114.912 15.8574 -117.338 160.695 -120.138 42.7377 TIMING: 405680 CPU: 1291.99, 0.00312142/step Wall: 1291.99, 0.00312142/step, 0.0817812 hours remaining, 239.492188 MB of memory in use. ENERGY: 405680 4067.4085 20410.5483 14603.4387 240.5948 -203618.7709 3281.1319 113.2856 0.0000 51974.9022 -108927.4608 298.7005 -160902.3631 -108566.5882 298.6243 240.6761 268.6872 763409.9909 6.6322 7.8255 PRESSURE: 405720 -239.561 119.261 209.248 43.4126 293.425 -118.939 129.91 -127.726 140.692 GPRESSURE: 405720 -109.229 168.524 204.309 34.7344 225.547 -175.408 125.391 -35.0382 150.298 PRESSAVG: 405720 -32.4221 91.8141 -35.7376 39.5632 -14.8629 -31.9798 -117.693 -32.2983 0.312837 GPRESSAVG: 405720 -28.1337 80.4504 -42.8906 46.5186 -20.4059 -29.2538 -114.345 -46.8975 -0.445282 TIMING: 405720 CPU: 1292.11, 0.00312668/step Wall: 1292.11, 0.00312668/step, 0.0818844 hours remaining, 239.492188 MB of memory in use. ENERGY: 405720 4046.8548 20389.7318 14597.7008 249.8121 -203276.3851 3055.3339 123.5233 0.0000 51826.3012 -108987.1271 297.8465 -160813.4283 -108623.8409 298.2318 64.8520 88.8721 764960.2120 -15.6574 -16.3283 PRESSURE: 405760 -310.141 58.3706 49.0889 31.9963 -252.626 215.666 -25.1389 201.489 -250.426 GPRESSURE: 405760 -274.227 107.031 41.538 -23.8333 -92.3977 242.965 -8.81807 108.381 -367.901 PRESSAVG: 405760 -150.135 40.1774 64.0737 -16.0955 39.5979 14.8775 -6.59965 -2.73645 45.8858 GPRESSAVG: 405760 -152.183 45.795 67.0761 -26.1475 43.0381 18.9317 7.56197 6.51556 46.6766 TIMING: 405760 CPU: 1292.24, 0.00311693/step Wall: 1292.24, 0.00311693/step, 0.0815942 hours remaining, 239.492188 MB of memory in use. ENERGY: 405760 3944.2135 20288.8762 14634.8440 246.4020 -203256.8793 3027.3972 125.7931 0.0000 51933.1586 -109056.1947 298.4606 -160989.3533 -108684.9735 297.3812 -271.0645 -244.8420 765142.7209 -21.5505 -20.8228 PRESSURE: 405800 -70.8009 -36.6234 64.873 -32.1636 -104.672 129.831 35.9007 144.392 -440.036 GPRESSURE: 405800 -74.9406 -16.979 96.2097 -50.6445 -48.0872 59.7188 -16.3106 126.107 -413.687 PRESSAVG: 405800 2.93985 -9.87088 69.7102 -15.4494 107.613 56.9613 17.5169 56.886 -14.2419 GPRESSAVG: 405800 6.85065 -0.010473 63.9822 -14.0413 105.647 56.5621 19.3916 50.3264 -19.3249 TIMING: 405800 CPU: 1292.36, 0.00310921/step Wall: 1292.36, 0.00310921/step, 0.0813577 hours remaining, 239.492188 MB of memory in use. ENERGY: 405800 4014.0336 20196.2492 14633.9842 255.2027 -203063.3794 2978.1732 116.7538 0.0000 51740.2792 -109128.7034 297.3521 -160868.9826 -108759.8182 297.8945 -205.1695 -178.9048 765142.0038 32.1038 31.0576 PRESSURE: 405840 -20.6379 -100.123 37.0751 -81.3676 -122.797 98.2289 49.5205 58.2666 -113.206 GPRESSURE: 405840 -15.4509 -78.32 -62.1589 -70.8582 -65.7048 89.9123 105.801 209.777 -66.0684 PRESSAVG: 405840 38.2078 8.68519 35.6503 16.5501 142.877 90.8643 24.5151 81.9633 -21.2157 GPRESSAVG: 405840 32.3249 4.93298 39.0436 18.17 142.254 87.5632 8.2761 85.4712 -13.6303 TIMING: 405840 CPU: 1292.49, 0.00309149/step Wall: 1292.49, 0.00309149/step, 0.0808597 hours remaining, 239.492188 MB of memory in use. ENERGY: 405840 3980.1306 20262.3018 14672.5225 242.1915 -203388.7456 3322.9639 107.2150 0.0000 51735.1689 -109066.2514 297.3227 -160801.4202 -108708.4145 297.8857 -85.5469 -49.0747 764653.2178 53.2897 53.6495 PRESSURE: 405880 -144.138 -56.3547 111.212 -43.797 176.065 -95.9078 170.982 -163.135 -403.769 GPRESSURE: 405880 -152.965 96.0944 170.875 -31.9146 181.755 -67.5603 185.601 -104.372 -350.87 PRESSAVG: 405880 -24.1137 -54.3875 72.7912 -35.6363 -30.5449 -10.0014 107.527 -71.7132 5.07716 GPRESSAVG: 405880 -16.8508 -51.6664 73.2169 -44.831 -33.8244 -7.28976 117.052 -69.2467 -1.73443 TIMING: 405880 CPU: 1292.61, 0.00309361/step Wall: 1292.61, 0.00309361/step, 0.0808808 hours remaining, 239.492188 MB of memory in use. ENERGY: 405880 4042.2186 20499.8556 14629.2702 253.8260 -203290.0809 2937.1593 102.4207 0.0000 51760.5929 -109064.7377 297.4688 -160825.3305 -108710.2619 297.8702 -123.9473 -107.3601 766587.3768 -16.5271 -17.4699 PRESSURE: 405920 -342.601 170.236 -142.782 144.67 -338.662 -61.6947 -84.071 -153.107 401.616 GPRESSURE: 405920 -315.598 229.491 -99.1304 -13.3788 -211.19 -70.3127 -107.706 -83.6034 346.187 PRESSAVG: 405920 -79.2255 -7.03609 23.6913 -7.17073 23.5155 -4.34899 89.3847 -89.8404 15.0813 GPRESSAVG: 405920 -81.5872 -9.87134 24.4391 -6.21227 27.766 -8.84345 84.1768 -88.3919 14.2856 TIMING: 405920 CPU: 1292.74, 0.00313913/step Wall: 1292.74, 0.00313912/step, 0.0820357 hours remaining, 239.492188 MB of memory in use. ENERGY: 405920 3965.3652 20351.8384 14556.3942 251.2980 -203460.8827 3204.7312 120.8611 0.0000 51882.0469 -109128.3477 298.1668 -161010.3946 -108766.5885 297.6929 -93.2157 -60.2003 765606.3725 -13.5429 -13.1785 PRESSURE: 405960 -1.5634 242.713 -221.003 213.771 83.681 -132.438 -181.559 -208.781 71.2506 GPRESSURE: 405960 102.613 329.079 -68.0035 173.585 91.9827 -79.7783 -345.687 -155.016 21.445 PRESSAVG: 405960 -59.3603 59.2818 -29.1747 27.8734 73.1719 32.7945 18.5724 -47.2226 -25.8513 GPRESSAVG: 405960 -64.0038 54.92 -18.4348 35.7006 74.5823 36.3529 12.4419 -59.0841 -23.7146 TIMING: 405960 CPU: 1292.86, 0.00313102/step Wall: 1292.86, 0.00313102/step, 0.0817892 hours remaining, 239.492188 MB of memory in use. ENERGY: 405960 3952.1446 20351.2204 14640.3748 258.6168 -203420.6262 3088.3999 121.0898 0.0000 51888.1975 -109120.5825 298.2022 -161008.7800 -108752.3332 297.8360 51.1227 72.0136 765436.6226 -4.0133 -4.3787 PRESSURE: 406000 -66.2372 -22.7676 84.1197 -49.2443 -223.644 83.3654 84.2691 43.2512 -150.308 GPRESSURE: 406000 -81.7026 60.1595 144.963 23.7572 -151.886 70.2906 102.584 -32.3442 -126.464 PRESSAVG: 406000 91.1899 -1.3531 -44.4131 -29.3127 -4.85659 33.6588 -21.1952 -23.2046 -3.44528 GPRESSAVG: 406000 91.0492 1.6297 -47.6484 -24.2955 -6.15836 26.06 -21.9078 -9.14728 -3.27741 TIMING: 406000 CPU: 1292.99, 0.00317726/step Wall: 1292.99, 0.00317726/step, 0.0829619 hours remaining, 239.492188 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: 406000 4019.7817 20432.5550 14588.2690 249.2194 -203297.5178 3031.8688 114.6654 0.0000 51747.4356 -109113.7229 297.3932 -160861.1585 -108758.0381 297.4848 -146.7297 -120.0174 765734.6942 27.6293 27.2045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 406000 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: 406040 42.3016 6.91445 160.862 -6.07698 210.894 -207.172 106.542 -188.484 -22.1395 GPRESSURE: 406040 71.6736 25.9184 156.071 -13.427 251.763 -218.075 119.126 -116.408 -28.0108 PRESSAVG: 406040 -22.3642 -55.5639 126.953 -77.0408 -9.88094 15.2851 107.957 -7.32824 10.9561 GPRESSAVG: 406040 -19.3082 -59.7594 114.857 -87.0417 -12.8664 18.7904 112.209 -14.9613 11.5049 TIMING: 406040 CPU: 1293.21, 0.00565459/step Wall: 1293.21, 0.00565459/step, 0.147585 hours remaining, 239.617188 MB of memory in use. ENERGY: 406040 3971.6485 20289.9747 14593.0381 245.3953 -203281.0353 3139.8502 115.6020 0.0000 51799.9329 -109125.5936 297.6949 -160925.5265 -108753.9376 297.8281 77.0185 98.4752 765338.0831 -7.0963 -6.8899 PRESSURE: 406080 -246.698 115.088 134.124 123.666 -344.911 121.234 35.1574 254.521 -12.6012 GPRESSURE: 406080 -222.271 85.343 90.7642 30.4145 -236.745 118.174 107.233 322.875 -65.4834 PRESSAVG: 406080 -58.9131 -74.095 84.4504 -71.8259 -22.8545 -90.3031 -9.39014 -12.7618 2.96022 GPRESSAVG: 406080 -64.1338 -69.0772 93.533 -74.4501 -16.7152 -88.2296 -11.576 -6.53378 1.60158 TIMING: 406080 CPU: 1293.34, 0.00311982/step Wall: 1293.34, 0.00311982/step, 0.0813928 hours remaining, 239.617188 MB of memory in use. ENERGY: 406080 4047.1437 20404.0104 14618.0044 243.3464 -203079.0902 2869.5626 117.8491 0.0000 51621.4265 -109157.7471 296.6690 -160779.1737 -108812.2088 297.4122 -201.4032 -174.8331 766633.1785 -26.2691 -26.4158 PRESSURE: 406120 14.6975 -242.4 53.3088 -216.167 -56.2095 -190.353 19.7698 -10.5987 82.282 GPRESSURE: 406120 -23.5297 -199.769 -60.2448 -144.418 -40.2982 -181.928 67.1116 -97.0178 189.25 PRESSAVG: 406120 -11.043 -12.6238 49.789 -2.3446 7.79204 -84.5105 -9.88711 79.175 -16.798 GPRESSAVG: 406120 -11.8882 -15.5938 38.1019 6.79309 3.04611 -88.8077 5.12463 76.4635 -11.5409 TIMING: 406120 CPU: 1293.46, 0.00314441/step Wall: 1293.46, 0.00314441/step, 0.0819992 hours remaining, 239.617188 MB of memory in use. ENERGY: 406120 3986.3050 20294.8912 14577.7300 241.2038 -203267.5621 3172.8416 125.5442 0.0000 51867.4784 -109001.5680 298.0831 -160869.0464 -108637.5418 298.0304 13.5900 41.8074 766705.1706 -6.6830 -6.7943 PRESSURE: 406160 -191.498 23.8116 -337.763 63.821 30.5547 -102.608 -288.913 3.13529 229.66 GPRESSURE: 406160 -114.635 47.0961 -312.747 32.5012 98.1247 -147.916 -265.136 82.6224 166.292 PRESSAVG: 406160 -65.9383 -9.50232 -0.368431 26.0381 55.7885 -104.367 11.7976 44.4616 43.731 GPRESSAVG: 406160 -55.9059 -14.0175 14.5684 22.1913 48.0668 -107.077 -4.13266 42.4107 40.7495 TIMING: 406160 CPU: 1293.59, 0.00312699/step Wall: 1293.59, 0.00312699/step, 0.0815102 hours remaining, 239.617188 MB of memory in use. ENERGY: 406160 3965.5514 20426.4689 14521.5670 262.7160 -203387.6551 3347.5751 107.2417 0.0000 51774.0003 -108982.5347 297.5459 -160756.5350 -108624.2539 297.6311 22.9057 49.9271 765846.5712 11.1937 10.9701 PRESSURE: 406200 -94.0487 -76.0149 -116.023 -36.7093 2.98116 19.3853 27.3867 99.7026 75.2887 GPRESSURE: 406200 -125.287 -45.4132 -98.3864 22.8476 47.3551 5.74523 38.4791 17.4985 136.68 PRESSAVG: 406200 -72.2931 12.4105 -153.372 50.628 49.3521 -16.1284 -67.2736 81.4623 31.3809 GPRESSAVG: 406200 -71.7627 17.0872 -158.993 52.2939 49.8653 -11.6867 -56.5822 75.749 30.694 TIMING: 406200 CPU: 1293.71, 0.00313923/step Wall: 1293.71, 0.00313923/step, 0.0817943 hours remaining, 239.617188 MB of memory in use. ENERGY: 406200 3971.4397 20357.9652 14533.9992 259.5219 -202792.9065 3244.1060 113.8033 0.0000 51364.2329 -108947.8384 295.1910 -160312.0713 -108594.4556 297.1959 -5.2596 19.5825 766418.9809 2.8133 2.9322 PRESSURE: 406240 -571.457 136.742 -136.194 113.176 -79.6904 150.869 52 203.294 -116.531 GPRESSURE: 406240 -495.101 83.6388 -176.581 22.8961 -22.3183 133.535 -51.6112 224.787 -175.024 PRESSAVG: 406240 -89.4665 -32.311 -66.255 -21.595 70.4161 -16.0469 118.911 38.7782 -22.3969 GPRESSAVG: 406240 -93.2864 -29.2459 -73.9215 -28.9231 75.7247 -17.8461 117.297 45.4777 -21.7858 TIMING: 406240 CPU: 1293.84, 0.00311748/step Wall: 1293.84, 0.00311748/step, 0.0811929 hours remaining, 239.617188 MB of memory in use. ENERGY: 406240 3985.2958 20389.5473 14609.5848 262.4240 -203053.5427 2890.8401 109.8371 0.0000 51905.3979 -108900.6157 298.3010 -160806.0136 -108535.0919 297.2253 -255.8927 -230.8146 766837.1088 -13.8158 -13.1158 PRESSURE: 406280 -187.611 201.882 -97.9537 155.569 50.6773 -18.443 42.7693 -58.5523 84.4031 GPRESSURE: 406280 -203.722 252.534 -74.6864 258.051 94.5036 -161.693 123.418 16.6548 138.835 PRESSAVG: 406280 -166.569 25.1597 -96.9819 -18.2883 32.3816 -143.033 73.0038 -119.56 -87.0797 GPRESSAVG: 406280 -165.172 23.5322 -90.1489 -7.10613 28.7805 -145.181 70.3364 -117.344 -84.3375 TIMING: 406280 CPU: 1293.96, 0.0031345/step Wall: 1293.96, 0.00313449/step, 0.0816013 hours remaining, 239.820312 MB of memory in use. ENERGY: 406280 3976.3506 20354.4003 14649.8297 262.0820 -203171.5483 3079.6574 108.8145 0.0000 51963.6669 -108776.7470 298.6359 -160740.4139 -108417.9631 298.5774 -17.5102 9.8723 766140.2449 -73.7555 -73.5764 PRESSURE: 406320 -185.286 -185.149 -58.7968 -195.576 -218.234 40.6866 9.01563 -120.205 486.842 GPRESSURE: 406320 -121.817 -145.92 -132.268 -156.011 -164.907 -8.25019 86.2162 -89.6551 454.3 PRESSAVG: 406320 -15.3411 25.3663 21.9741 -2.52998 -31.1812 100.798 115.069 -2.77629 34.1964 GPRESSAVG: 406320 -20.2456 19.7826 17.6582 -7.15164 -26.1125 98.0222 109.177 -3.65681 35.466 TIMING: 406320 CPU: 1294.09, 0.00312964/step Wall: 1294.09, 0.00312965/step, 0.0814404 hours remaining, 239.820312 MB of memory in use. ENERGY: 406320 4012.1219 20388.5978 14597.6137 254.0596 -202995.0347 3114.6933 111.8605 0.0000 51784.7378 -108731.3502 297.6076 -160516.0880 -108376.4163 299.0348 27.7737 55.8587 766807.4203 -4.1086 -3.6307 PRESSURE: 406360 -366.756 -131.722 46.154 -132.285 -72.7768 298.484 69.0275 106.342 -381.114 GPRESSURE: 406360 -325.901 -159.564 39.2835 -71.9349 -25.1493 314.304 111.203 -1.1234 -396.864 PRESSAVG: 406360 -67.0691 13.4769 115.055 12.5881 4.84135 216.429 158.179 28.9891 51.3568 GPRESSAVG: 406360 -61.7395 16.3559 110.578 13.4126 0.886091 223.513 161.371 21.6239 48.484 TIMING: 406360 CPU: 1294.22, 0.00313731/step Wall: 1294.22, 0.00313731/step, 0.081605 hours remaining, 239.820312 MB of memory in use. ENERGY: 406360 4025.0220 20413.5277 14550.3046 249.1702 -202833.0870 2861.9343 108.7701 0.0000 51839.7391 -108784.6191 297.9237 -160624.3581 -108436.1549 298.0309 -273.5489 -249.3046 766250.0818 -3.6236 -4.1231 PRESSURE: 406400 256.206 16.9783 90.5983 19.6851 130.642 -37.5919 62.3072 -117.037 -382.869 GPRESSURE: 406400 258.572 8.8524 74.9601 -42.5607 123.624 -2.38425 91.8793 -17.8576 -303.375 PRESSAVG: 406400 -72.7374 26.3763 -31.6834 29.0093 44.0084 209.19 -27.0703 57.9683 -9.30671 GPRESSAVG: 406400 -75.5203 34.1656 -25.0273 23.3784 45.9175 196.601 -29.7516 72.6114 -7.55431 TIMING: 406400 CPU: 1294.34, 0.00309546/step Wall: 1294.34, 0.00309546/step, 0.0804819 hours remaining, 239.820312 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: 406400 3958.8019 20270.4760 14645.0970 266.4387 -202984.4652 2998.2775 102.4830 0.0000 51963.5703 -108779.3210 298.6354 -160742.8913 -108417.1751 298.0794 1.3262 26.2734 765882.3698 -12.6786 -12.3857 PRESSURE: 406440 63.3768 130.792 173.134 86.1694 273.305 59.7548 106.631 42.4487 296.238 GPRESSURE: 406440 110.082 218.765 113.132 119.304 294.241 33.2831 213.274 -5.18545 309.572 PRESSAVG: 406440 -40.4487 40.2539 118.14 27.4364 13.3654 65.2652 75.4362 14.9588 35.4528 GPRESSAVG: 406440 -43.3011 21.2167 121.073 33.1791 13.5556 70.8562 78.2619 11.2264 37.4423 TIMING: 406440 CPU: 1294.46, 0.00311466/step Wall: 1294.46, 0.00311466/step, 0.0809465 hours remaining, 239.820312 MB of memory in use. ENERGY: 406440 4036.9342 20422.2441 14635.5695 242.6080 -203014.0417 3187.3417 109.1065 0.0000 51637.3181 -108742.9195 296.7604 -160380.2376 -108392.1521 298.3463 210.9734 237.9649 764702.8302 2.7898 2.5656 PRESSURE: 406480 39.3387 36.6122 290.504 -41.4244 213.997 -47.2604 190.2 -10.7693 -286.954 GPRESSURE: 406480 104.042 7.7089 304.097 -177.99 178.89 -54.7071 75.6311 72.8098 -236.62 PRESSAVG: 406480 -207.551 17.0284 118.167 -48.0772 93.1968 54.3108 34.611 63.9811 -29.7213 GPRESSAVG: 406480 -208.033 27.3731 116.668 -47.013 93.5798 63.7452 27.1256 50.2655 -28.9972 TIMING: 406480 CPU: 1294.59, 0.00314614/step Wall: 1294.59, 0.00314614/step, 0.0817296 hours remaining, 239.820312 MB of memory in use. ENERGY: 406480 3984.3560 20341.7737 14650.4556 260.8666 -203207.9539 3064.1247 117.4553 0.0000 52030.5504 -108758.3715 299.0203 -160788.9219 -108404.3872 298.7889 -11.2060 15.4373 763848.4151 -48.0251 -47.8168 PRESSURE: 406520 206.878 10.8438 -24.4971 -64.6142 -92.929 -30.2708 -123.592 -5.01249 -366.095 GPRESSURE: 406520 192.865 61.7027 -33.1461 22.5693 -69.361 -71.4905 -162.049 21.876 -284.153 PRESSAVG: 406520 -75.2697 99.6826 149.017 9.18945 15.4513 -28.5232 31.5092 6.22162 4.42151 GPRESSAVG: 406520 -73.3256 104.046 148.967 3.6673 13.18 -32.1111 47.1188 15.4737 3.37765 TIMING: 406520 CPU: 1294.71, 0.00311924/step Wall: 1294.71, 0.00311924/step, 0.0809962 hours remaining, 239.820312 MB of memory in use. ENERGY: 406520 4024.2336 20317.6957 14601.3285 263.5690 -203252.6754 3084.9350 124.4642 0.0000 52118.6514 -108717.7980 299.5266 -160836.4494 -108357.2248 298.9682 -84.0485 -53.5495 764632.3599 -18.4656 -18.9226 PRESSURE: 406560 18.9426 42.4703 -59.6537 24.9484 -177.894 -34.408 -67.7289 -28.3339 68.3481 GPRESSURE: 406560 113.706 -28.647 -73.0425 62.1815 -200.672 13.6426 64.3761 16.8199 51.2409 PRESSAVG: 406560 145.926 90.1845 127.769 46.6833 -94.1066 150.741 81.0594 152.709 25.9349 GPRESSAVG: 406560 147.342 90.7318 124.272 35.375 -93.4416 150.28 80.8466 152.018 23.0284 TIMING: 406560 CPU: 1294.84, 0.00310873/step Wall: 1294.84, 0.00310874/step, 0.080689 hours remaining, 239.820312 MB of memory in use. ENERGY: 406560 3992.5212 20483.6170 14590.2156 259.7629 -203350.3706 3133.0270 121.0492 0.0000 52053.3595 -108716.8181 299.1514 -160770.1776 -108365.8072 299.5518 -30.2012 -11.9083 764784.2943 25.9181 25.6429 PRESSURE: 406600 264.196 17.2452 -156.826 34.3269 -95.1332 248.233 -138.072 268.192 200.383 GPRESSURE: 406600 325.321 79.1083 -124.954 34.2708 -77.079 186.072 -89.204 193.936 196.443 PRESSAVG: 406600 64.8942 29.5964 2.48433 32.9919 -99.9594 116.652 16.8277 137.681 96.2924 GPRESSAVG: 406600 64.2533 29.0838 1.82371 36.2208 -94.3435 113.045 8.00437 137.667 91.1401 TIMING: 406600 CPU: 1294.96, 0.0031344/step Wall: 1294.96, 0.0031344/step, 0.0813203 hours remaining, 239.820312 MB of memory in use. ENERGY: 406600 3956.7147 20422.9739 14617.1251 238.1004 -203273.1463 3133.4370 115.2569 0.0000 52172.6767 -108616.8617 299.8371 -160789.5384 -108259.6383 299.9823 123.1489 148.2283 764680.4338 20.4091 20.3500 PRESSURE: 406640 427.542 -1.85126 36.7901 36.9636 -117.737 259.59 89.7093 257.126 115.477 GPRESSURE: 406640 378.958 47.185 24.202 -51.5611 -45.9671 406.468 -10.8556 230.556 187.108 PRESSAVG: 406640 116.958 -46.9682 -32.8933 -22.5565 -129.814 28.1346 -3.51704 50.2325 -37.1305 GPRESSAVG: 406640 116.644 -41.9616 -24.9642 -14.718 -137.195 31.2319 -18.6393 47.1368 -29.4597 TIMING: 406640 CPU: 1295.09, 0.00310337/step Wall: 1295.09, 0.00310337/step, 0.0804806 hours remaining, 239.820312 MB of memory in use. ENERGY: 406640 4019.1743 20413.1080 14606.6322 256.1148 -203066.0967 2951.8435 117.7385 0.0000 52079.6238 -108621.8618 299.3023 -160701.4856 -108252.0268 299.3851 141.7610 173.3660 764405.1550 -16.6623 -16.6705 PRESSURE: 406680 -82.2131 58.7373 -102.892 107.901 298.705 26.2739 -41.3362 -62.9229 -300.656 GPRESSURE: 406680 3.0872 -4.46265 -120.253 139.777 349.777 64.5821 -1.20254 -150.572 -358.084 PRESSAVG: 406680 49.4319 54.571 -23.6712 98.3435 -82.6353 44.6333 42.0693 -20.3042 33.9653 GPRESSAVG: 406680 50.7579 44.7808 -22.6133 96.4424 -79.3952 40.3743 63.5771 -9.58529 29.1507 TIMING: 406680 CPU: 1295.21, 0.00309466/step Wall: 1295.21, 0.00309466/step, 0.0802204 hours remaining, 239.820312 MB of memory in use. ENERGY: 406680 4009.7653 20365.2010 14631.1801 225.9975 -203056.9420 2868.8049 118.7172 0.0000 52085.8463 -108751.4297 299.3381 -160837.2761 -108391.2532 298.8384 -28.0548 -1.7396 764319.7472 0.2539 0.1711 PRESSURE: 406720 -173.13 -31.2848 156.768 17.5834 -354.546 171.126 224.957 42.4516 -168.644 GPRESSURE: 406720 -125.283 -83.6258 100.427 64.4142 -409.917 193.835 248.128 -28.1888 -75.0004 PRESSAVG: 406720 176.869 0.784933 -22.5359 51.5417 -147.09 105.975 40.8541 0.760447 -20.6123 GPRESSAVG: 406720 176.508 -1.64663 -27.9791 64.862 -153.719 110.161 31.9489 5.49262 -15.323 TIMING: 406720 CPU: 1295.34, 0.00311903/step Wall: 1295.34, 0.00311903/step, 0.0808176 hours remaining, 239.820312 MB of memory in use. ENERGY: 406720 4052.3495 20343.6666 14602.6530 257.3639 -203216.1620 2859.8947 121.2635 0.0000 52178.4441 -108800.5266 299.8702 -160978.9707 -108434.4093 299.1930 -232.1066 -203.3999 764196.5184 3.0557 2.4890 PRESSURE: 406760 -145.862 -21.5822 71.2067 7.01397 -116.31 58.9728 154.11 -29.9174 72.2939 GPRESSURE: 406760 -150.606 -35.9596 102.176 -67.2232 -11.5018 -0.288382 103.625 24.3656 77.425 PRESSAVG: 406760 67.9398 -7.36986 -30.4781 29.6871 -26.2617 102.366 52.353 -14.6209 12.6164 GPRESSAVG: 406760 68.8751 -19.228 -31.9804 15.0494 -17.7041 102.115 63.4624 -24.8806 5.93593 TIMING: 406760 CPU: 1295.46, 0.0031113/step Wall: 1295.46, 0.0031113/step, 0.0805826 hours remaining, 239.820312 MB of memory in use. ENERGY: 406760 4053.9701 20262.1715 14625.0117 245.0731 -203208.8201 2936.1925 124.0696 0.0000 52167.3681 -108794.9635 299.8066 -160962.3317 -108440.3885 298.9928 -63.2929 -28.2277 764391.9561 18.0982 19.0356 PRESSURE: 406800 83.3452 16.0177 38.2175 16.2876 -9.04833 91.9721 72.6897 37.5939 181.648 GPRESSURE: 406800 77.1473 7.19199 36.1187 17.3123 -51.2071 41.4009 -16.7263 -29.2446 285.868 PRESSAVG: 406800 5.34239 46.7059 -35.9887 61.7921 -134.38 -126.241 19.2108 -201.305 68.3051 GPRESSAVG: 406800 2.34613 60.3446 -33.1503 57.5923 -138.434 -127.704 16.0429 -200.623 73.6237 TIMING: 406800 CPU: 1295.59, 0.00310831/step Wall: 1295.59, 0.00310831/step, 0.0804708 hours remaining, 239.820312 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: 406800 3896.9195 20508.1127 14663.9600 256.9271 -203207.4469 3097.2860 118.7093 0.0000 51823.5001 -108842.0320 297.8304 -160665.5321 -108478.8605 298.4793 85.3150 103.9360 765043.9671 -20.2443 -20.8212 PRESSURE: 406840 -104.437 -267.631 -115.118 -310.119 58.0395 -156.642 -100.922 -106.193 -211.21 GPRESSURE: 406840 -120.192 -222.719 4.30694 -228.794 190.695 -230.678 -212.433 -63.5641 -224.233 PRESSAVG: 406840 -17.3716 -57.814 -8.60803 -79.2573 14.3782 20.5624 13.2344 33.1525 -20.3125 GPRESSAVG: 406840 -10.816 -52.6068 -11.6474 -75.1126 19.6504 22.0201 5.19962 26.5913 -31.1807 TIMING: 406840 CPU: 1295.71, 0.00311402/step Wall: 1295.71, 0.00311402/step, 0.0805838 hours remaining, 239.820312 MB of memory in use. ENERGY: 406840 4074.2821 20419.9457 14529.0606 257.9470 -202868.0858 2843.6870 111.0106 0.0000 51719.6302 -108912.5227 297.2334 -160632.1529 -108560.1330 298.0957 -85.8695 -51.2432 764907.5616 -7.7686 -7.4488 PRESSURE: 406880 88.4498 51.2037 -10.3121 4.67061 85.6284 -40.3955 -6.05491 23.8049 63.608 GPRESSURE: 406880 147.95 -20.2755 -73.2289 2.30357 18.7012 -35.1455 18.4548 -55.0205 123.839 PRESSAVG: 406880 -4.79671 -7.32633 28.6437 -64.3082 -38.5839 -53.8287 38.8728 -5.92577 -6.82302 GPRESSAVG: 406880 -7.03371 -14.374 29.2541 -52.9969 -45.2138 -49.2557 42.4108 -1.27619 1.59674 TIMING: 406880 CPU: 1295.83, 0.00309016/step Wall: 1295.83, 0.00309016/step, 0.0799321 hours remaining, 239.820312 MB of memory in use. ENERGY: 406880 3934.0126 20551.3707 14585.7087 234.7077 -203412.0913 3114.8826 109.3635 0.0000 51987.9367 -108894.1088 298.7754 -160882.0455 -108546.2270 298.3004 79.2287 96.8301 763814.7588 -16.7345 -16.8836 PRESSURE: 406920 -28.278 -103.569 154.017 -107.155 -86.5484 121.848 193.273 166.003 131.019 GPRESSURE: 406920 14.6519 -133.649 221.234 -95.34 62.8807 198.794 201.043 68.3365 36.3276 PRESSAVG: 406920 11.2475 34.3628 99.6622 8.53316 -40.2896 -5.69386 121.963 52.4236 86.8843 GPRESSAVG: 406920 9.51328 38.4857 100.425 -7.32309 -38.5548 -14.1517 116.54 47.9232 87.6888 TIMING: 406920 CPU: 1295.96, 0.00311136/step Wall: 1295.96, 0.00311136/step, 0.0804461 hours remaining, 239.820312 MB of memory in use. ENERGY: 406920 3985.5280 20392.6512 14627.9209 259.6187 -203338.1708 3084.3829 114.4178 0.0000 51877.6228 -108996.0285 298.1414 -160873.6513 -108643.7995 298.0784 5.3974 37.9534 763878.3814 19.2807 19.5491 PRESSURE: 406960 122.65 -46.2325 -124.283 -33.2387 -32.3646 124.446 -75.6527 164.206 1.26632 GPRESSURE: 406960 136.186 -50.1085 -175.843 -92.4231 -15.1281 86.9374 -228.742 204.611 26.64 PRESSAVG: 406960 42.2243 -45.6577 -107.775 -35.3363 -130.879 -56.1873 -60.5528 -7.56925 -99.4819 GPRESSAVG: 406960 44.8262 -48.2761 -101.535 -29.9127 -129.714 -50.8635 -53.8075 -4.82527 -102.137 TIMING: 406960 CPU: 1296.08, 0.00310895/step Wall: 1296.08, 0.00310896/step, 0.0803492 hours remaining, 239.820312 MB of memory in use. ENERGY: 406960 4011.2025 20531.7031 14670.0314 268.8150 -203498.2202 3121.0963 112.6987 0.0000 51815.6335 -108967.0397 297.7852 -160782.6732 -108620.0720 298.1029 30.5172 49.2327 763898.8908 -62.7123 -62.3415 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 407000 WRITING COORDINATES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART COORDINATES PRESSURE: 407000 164.384 -165.705 -165.059 -125.989 267.428 72.6895 -155.135 108.741 444.704 GPRESSURE: 407000 188.071 -105.087 -105.036 -93.0218 322.452 44.4101 -67.1882 -25.2049 455.169 PRESSAVG: 407000 82.0156 -100.296 -44.6986 -71.6995 -68.8576 138.283 -22.1591 172.428 -9.52207 GPRESSAVG: 407000 75.0937 -91.0171 -56.3923 -77.3479 -67.0719 128.063 -21.795 176.367 -5.63393 TIMING: 407000 CPU: 1296.24, 0.00389005/step Wall: 1296.24, 0.00389005/step, 0.100493 hours remaining, 239.820312 MB of memory in use. ENERGY: 407000 3967.9052 20557.6771 14679.1816 247.4176 -203731.1568 3336.4006 111.4150 0.0000 51804.9909 -109026.1689 297.7240 -160831.1598 -108673.4075 298.2366 292.1721 321.8973 763688.7182 1.2120 0.7960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 407000 WRITING VELOCITIES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 407040 571.8 164.002 205.278 175.101 -307.858 -53.6754 152.814 -75.0733 236.143 GPRESSURE: 407040 580.013 50.0804 104.14 126.208 -259.932 49.9896 32.0907 -80.7317 245.218 PRESSAVG: 407040 102.366 33.8567 79.9907 56.3987 -104.968 -84.3233 70.351 -74.3923 49.8467 GPRESSAVG: 407040 108.753 19.7143 86.7914 67.5072 -110.127 -79.7344 60.5359 -69.7492 48.326 TIMING: 407040 CPU: 1296.41, 0.00439425/step Wall: 1296.41, 0.00439426/step, 0.113469 hours remaining, 239.820312 MB of memory in use. ENERGY: 407040 3914.0619 20456.6029 14604.7783 246.9821 -203251.1125 2961.9943 120.4000 0.0000 51843.8445 -109102.4485 297.9473 -160946.2930 -108745.2675 298.3104 166.6947 188.4331 765410.3967 15.7484 15.6507 PRESSURE: 407080 79.158 -107.901 -35.3702 -110.693 388.166 10.2932 -114.703 12.5207 172.767 GPRESSURE: 407080 120.93 57.6984 40.9243 -74.3665 413.578 -3.97412 -120.341 10.084 192.614 PRESSAVG: 407080 81.6778 -27.2417 -9.25392 -16.9106 -127.938 18.5809 -85.9271 14.1267 -74.2386 GPRESSAVG: 407080 77.236 -13.6224 -8.61165 -22.688 -124.641 16.3115 -82.2689 4.90817 -72.4532 TIMING: 407080 CPU: 1296.54, 0.00313365/step Wall: 1296.54, 0.00313365/step, 0.0808829 hours remaining, 239.820312 MB of memory in use. ENERGY: 407080 3948.2417 20452.2078 14571.9273 247.1495 -203100.9499 2994.1497 111.0432 0.0000 51713.1588 -109063.0719 297.1962 -160776.2307 -108713.2392 298.0721 213.3636 242.3739 764454.6486 -40.1663 -39.9529 PRESSURE: 407120 269.495 239.326 335.062 164.102 150.672 145.542 301.422 98.3885 22.9058 GPRESSURE: 407120 327.298 139.357 193.337 206.832 99.033 16.59 217.534 132.768 84.4755 PRESSAVG: 407120 72.3815 96.5566 -1.27717 54.2506 -70.3604 70.0773 -58.4639 43.6407 -6.69111 GPRESSAVG: 407120 73.7874 89.6824 -8.02013 53.9482 -71.0146 75.887 -48.6646 39.0315 -8.15309 TIMING: 407120 CPU: 1296.66, 0.00308023/step Wall: 1296.66, 0.00308023/step, 0.07947 hours remaining, 239.820312 MB of memory in use. ENERGY: 407120 4040.8732 20481.2085 14559.2303 251.6055 -203084.7651 3037.3987 110.0328 0.0000 51567.8170 -109036.5990 296.3610 -160604.4160 -108677.4904 297.4441 147.6907 170.2687 764138.3295 -1.5567 -1.7934 PRESSURE: 407160 -0.82566 -212.589 -189.738 -310.288 -333.998 173.432 -167.702 37.4549 100.274 GPRESSURE: 407160 -38.6936 -227.48 -191.634 -248.787 -215.33 0.253876 -85.2573 95.7759 95.7756 PRESSAVG: 407160 35.0845 112.657 46.0184 22.2135 -55.8314 139.614 43.6221 40.0928 -24.6005 GPRESSAVG: 407160 37.9402 117.702 50.1345 21.9551 -54.5698 137.088 27.7939 54.2985 -30.1913 TIMING: 407160 CPU: 1296.79, 0.00314027/step Wall: 1296.79, 0.00314026/step, 0.0809839 hours remaining, 239.820312 MB of memory in use. ENERGY: 407160 3972.9689 20528.0195 14609.3850 253.6756 -202842.8715 2844.4602 107.2998 0.0000 51513.1453 -109013.9172 296.0468 -160527.0625 -108663.7197 297.9371 -78.1835 -52.7495 764483.2699 -15.1158 -15.6070 PRESSURE: 407200 -199.529 -128.641 -9.79032 -158.098 229.654 -13.5129 24.7922 -142.882 18.9385 GPRESSURE: 407200 -76.643 -146.254 -1.28982 -100.297 201.356 -6.07442 -27.1372 -3.82979 7.33813 PRESSAVG: 407200 28.0278 -48.9573 3.1556 -117.047 32.5891 80.1554 32.7962 -58.105 -59.6227 GPRESSAVG: 407200 26.7207 -49.5986 -0.871383 -113.304 26.9941 89.1992 40.4112 -67.2679 -51.3342 TIMING: 407200 CPU: 1296.91, 0.00315472/step Wall: 1296.91, 0.00315472/step, 0.0813217 hours remaining, 239.820312 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: 407200 3964.6948 20550.3001 14617.1001 254.5895 -203210.6495 2853.9777 111.8748 0.0000 51738.9923 -109119.1203 297.3447 -160858.1125 -108756.2595 297.7687 16.3545 44.0172 764293.6406 0.3314 0.7935 PRESSURE: 407240 -150.585 -1.33348 83.9301 16.9171 22.9721 373.091 122.108 305.195 -52.0728 GPRESSURE: 407240 -97.6992 -91.692 33.9199 -11.6028 86.071 355.642 50.1546 212.694 -93.1589 PRESSAVG: 407240 40.6272 2.45597 -1.4124 0.151641 -84.0441 86.894 41.5129 -16.7977 29.4149 GPRESSAVG: 407240 39.5292 -7.87008 -5.20334 -4.88472 -84.5792 82.3015 51.6121 -18.4312 30.7912 TIMING: 407240 CPU: 1297.04, 0.00311456/step Wall: 1297.04, 0.00311455/step, 0.0802517 hours remaining, 239.820312 MB of memory in use. ENERGY: 407240 3977.2248 20434.9511 14576.3744 238.8495 -203199.1589 2887.2199 113.9273 0.0000 51777.7791 -109192.8329 297.5676 -160970.6120 -108827.7225 297.8495 -59.8951 -34.9290 765362.4584 -4.6673 -4.7529 PRESSURE: 407280 -168.336 -205.36 -104.279 -186.277 -446.233 22.7696 -93.367 64.6676 320.125 GPRESSURE: 407280 -127.072 -286.882 -55.1399 -41.9634 -397.623 65.1416 -68.196 1.90798 327.786 PRESSAVG: 407280 13.2206 -216.704 33.6618 -197.644 -56.9535 15.7313 49.7465 1.52009 4.14094 GPRESSAVG: 407280 10.8015 -207.235 40.5597 -188.001 -47.6316 13.5124 49.0247 5.77126 -3.76769 TIMING: 407280 CPU: 1297.17, 0.00315226/step Wall: 1297.17, 0.00315226/step, 0.0811882 hours remaining, 239.820312 MB of memory in use. ENERGY: 407280 3929.7458 20542.6844 14513.6444 255.0040 -203134.1687 2821.7393 114.5935 0.0000 51849.4977 -109107.2596 297.9798 -160956.7572 -108749.2673 298.2073 -98.1479 -65.6364 766103.7828 -13.1973 -13.5326 PRESSURE: 407320 -253.61 -48.2052 42.6612 -15.037 328.086 -335.625 -69.1101 -167.593 90.65 GPRESSURE: 407320 -210.817 -230.632 -3.57595 75.9402 352.898 -350.271 -43.3766 -146.497 95.0153 PRESSAVG: 407320 54.2839 -21.2312 46.8455 4.61709 -30.4782 -62.3378 -7.65289 50.4447 39.5038 GPRESSAVG: 407320 59.4785 -31.4891 41.0352 10.0239 -37.7172 -58.5106 -8.50981 49.4217 41.6494 TIMING: 407320 CPU: 1297.29, 0.00314555/step Wall: 1297.29, 0.00314555/step, 0.0809805 hours remaining, 239.820312 MB of memory in use. ENERGY: 407320 3974.4056 20508.5986 14526.2693 239.0827 -203636.2175 3241.5876 121.6884 0.0000 51833.4626 -109191.1227 297.8876 -161024.5853 -108833.8964 298.5915 55.0417 79.0320 765773.5502 21.1032 21.1369 PRESSURE: 407360 8.83106 -14.8254 -25.6496 18.36 179.542 -280.679 -161.628 -129.092 130.825 GPRESSURE: 407360 93.5243 79.1826 -43.6772 -23.9516 228.574 -265.866 -138.132 -64.5822 79.1501 PRESSAVG: 407360 40.2449 -115.807 75.7301 -84.485 -113.201 -71.0785 -51.4963 106.699 -32.3487 GPRESSAVG: 407360 36.5292 -109.567 81.2256 -94.346 -110.415 -73.5755 -55.363 102.398 -31.0379 TIMING: 407360 CPU: 1297.42, 0.00312508/step Wall: 1297.42, 0.00312508/step, 0.0804188 hours remaining, 239.820312 MB of memory in use. ENERGY: 407360 3929.3871 20431.1872 14538.3960 230.9052 -203356.1957 3123.1777 123.2788 0.0000 51749.3120 -109230.5517 297.4040 -160979.8637 -108871.0613 297.5894 106.3995 133.7494 765695.9946 -35.1017 -34.9746 PRESSURE: 407400 -21.3223 3.6508 28.3693 41.6667 -220.492 190.587 -101.412 232.427 -99.8288 GPRESSURE: 407400 33.1785 39.8547 18.2601 -96.8565 -245.484 280.342 -130.696 132.482 -31.0944 PRESSAVG: 407400 93.7772 48.1372 22.6157 85.4977 -37.3766 -27.2987 -123.16 66.1741 -19.8488 GPRESSAVG: 407400 93.8717 47.9744 21.5377 84.5969 -37.8466 -29.5658 -111.569 70.4245 -19.3451 TIMING: 407400 CPU: 1297.54, 0.00313567/step Wall: 1297.54, 0.00313567/step, 0.0806563 hours remaining, 239.820312 MB of memory in use. ENERGY: 407400 3929.7154 20578.0086 14587.0819 249.6934 -203338.7177 2917.7935 112.7569 0.0000 51761.8137 -109201.8544 297.4759 -160963.6681 -108846.3481 297.6227 -113.8811 -81.1333 765171.6878 12.1840 12.2267 PRESSURE: 407440 75.7188 -108.618 -43.807 -58.27 -89.974 40.6355 -96.6065 -8.26305 314.346 GPRESSURE: 407440 127.364 -166.586 7.83497 105.573 -66.6581 40.1464 -209.944 -58.6703 316.04 PRESSAVG: 407440 -8.89347 -20.8618 80.3474 17.6519 34.1298 115.474 -3.30783 118.938 6.59836 GPRESSAVG: 407440 -10.2354 -10.7551 80.7639 7.07534 35.0122 116.873 -19.0394 114.712 8.04321 TIMING: 407440 CPU: 1297.67, 0.00312433/step Wall: 1297.67, 0.00312433/step, 0.0803301 hours remaining, 239.820312 MB of memory in use. ENERGY: 407440 3886.8957 20429.1765 14594.8391 254.2863 -203355.5795 2977.7624 115.9923 0.0000 52003.9561 -109092.6712 298.8675 -161096.6273 -108727.6019 298.0251 100.0304 125.5817 765701.9663 10.6116 10.9400 PRESSURE: 407480 -269.09 -87.8535 -105.991 -68.5074 -208.359 117.258 -173.107 115.779 -377.273 GPRESSURE: 407480 -245.302 -90.7791 -152.291 -102.39 -198.501 68.5072 -107.034 35.9542 -321.734 PRESSAVG: 407480 -18.6992 -56.8411 -32.0093 -12.0326 -25.0201 86.0716 -83.2079 55.1836 25.6781 GPRESSAVG: 407480 -15.2705 -70.0991 -30.002 6.11775 -30.4405 95.4347 -79.2195 54.6637 27.7591 TIMING: 407480 CPU: 1297.79, 0.00314848/step Wall: 1297.79, 0.00314848/step, 0.0809159 hours remaining, 239.820312 MB of memory in use. ENERGY: 407480 4000.8629 20335.3798 14650.8365 264.8847 -203232.4827 3002.9086 107.8579 0.0000 51620.2799 -109249.4725 296.6625 -160869.7524 -108891.6073 297.4628 -284.9074 -255.1789 765212.7623 -6.0137 -5.9839 PRESSURE: 407520 -144.747 8.98436 -48.6254 -3.18667 -162.49 -217.555 -97.8279 -218.644 -19.643 GPRESSURE: 407520 -131.452 21.266 14.5488 -52.2043 -106.984 -138.607 -77.7683 -123.956 -18.9407 PRESSAVG: 407520 61.609 26.6071 50.4165 28.4647 -46.1675 78.4967 -19.0368 73.1943 -33.1208 GPRESSAVG: 407520 59.6119 29.9103 42.8143 22.5746 -43.2757 68.1009 -12.1988 85.3984 -34.3961 TIMING: 407520 CPU: 1297.92, 0.00310877/step Wall: 1297.92, 0.00310877/step, 0.0798608 hours remaining, 239.820312 MB of memory in use. ENERGY: 407520 3929.6398 20415.2761 14629.0711 243.0084 -203541.2394 3264.7907 104.1040 0.0000 51831.7958 -109123.5536 297.8780 -160955.3493 -108759.1765 297.8807 -108.9601 -85.7924 765385.3047 -5.8931 -6.0200 PRESSURE: 407560 114.088 9.12727 229.616 -18.2865 -19.6766 -305.325 213.858 -285.668 70.3896 GPRESSURE: 407560 128.024 0.488847 196.577 4.86278 -79.6502 -227.419 201.346 -278.491 201.112 PRESSAVG: 407560 109.345 -20.0788 -21.4249 -43.2332 -98.9468 -140.239 -41.0965 -114.898 -22.4597 GPRESSAVG: 407560 105.664 -19.9971 -3.213 -34.8287 -94.6735 -141.701 -52.2319 -122.931 -25.3791 TIMING: 407560 CPU: 1298.04, 0.00311902/step Wall: 1298.04, 0.00311902/step, 0.0800895 hours remaining, 239.820312 MB of memory in use. ENERGY: 407560 3952.2108 20387.8154 14652.6098 269.3144 -203481.4775 3119.6768 103.5008 0.0000 51885.5282 -109110.8213 298.1868 -160996.3495 -108741.5262 297.8285 54.9337 83.1618 764639.6737 -4.0206 -4.7964 PRESSURE: 407600 151.486 315.98 26.3897 266.103 311.757 -41.1909 -8.71576 -46.695 110 GPRESSURE: 407600 255.639 241.182 -48.535 257.699 310.547 -74.942 95.4648 -102.613 66.0566 PRESSAVG: 407600 23.559 -16.5092 130.667 -52.7373 -122.738 -61.5815 97.8863 -62.342 6.25045 GPRESSAVG: 407600 32.6819 -21.2481 112.101 -65.6979 -128.998 -63.3733 105 -54.6273 6.12523 TIMING: 407600 CPU: 1298.16, 0.00308519/step Wall: 1298.16, 0.00308519/step, 0.0791866 hours remaining, 239.820312 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: 407600 3941.7168 20533.3964 14584.0918 244.1265 -203726.5643 3502.3806 109.1261 0.0000 51730.6010 -109081.1251 297.2965 -160811.7261 -108718.1534 297.3575 191.0810 210.7475 764274.7409 -30.9763 -30.0637 PRESSURE: 407640 -233.115 -65.3559 -24.0744 -135.278 -281.81 66.4412 -80.2518 16.3542 -422.53 GPRESSURE: 407640 -236.623 22.8919 12.6385 -111.21 -253.673 94.7701 -121.41 8.7194 -349.273 PRESSAVG: 407640 9.62707 26.4863 33.3419 -46.0965 -18.1098 -85.7274 -4.54417 -110.727 -17.7406 GPRESSAVG: 407640 9.21944 36.4504 37.414 -50.8314 -18.3365 -80.2975 -3.3932 -126.459 -17.5903 TIMING: 407640 CPU: 1298.29, 0.00312293/step Wall: 1298.29, 0.00312293/step, 0.0801204 hours remaining, 239.820312 MB of memory in use. ENERGY: 407640 3962.4792 20518.0166 14622.8604 236.9379 -202767.5637 2799.7562 115.9657 0.0000 51467.6350 -109043.9127 295.7852 -160511.5476 -108694.8294 297.6426 -312.4852 -279.8562 765714.3671 -8.7411 -8.9024 PRESSURE: 407680 -17.0162 2.18519 106.781 -41.7538 -532.993 -189.525 39.577 -176.136 -235.538 GPRESSURE: 407680 17.36 -38.5061 99.3887 -95.6641 -462.37 -65.0233 40.4558 -199.294 -259.841 PRESSAVG: 407680 77.284 84.608 1.43033 34.3545 -113.568 -10.1641 -67.1661 -26.2615 14.4779 GPRESSAVG: 407680 75.0766 83.5248 7.23463 44.5088 -111.753 -14.9558 -79.8846 -8.37826 16.1526 TIMING: 407680 CPU: 1298.42, 0.00315849/step Wall: 1298.42, 0.00315849/step, 0.0809978 hours remaining, 239.820312 MB of memory in use. ENERGY: 407680 4035.8224 20461.0619 14614.5169 257.7370 -203012.8436 2852.0536 110.7262 0.0000 51622.5411 -109058.3846 296.6755 -160680.9257 -108690.5251 297.1129 -261.8492 -234.9504 765177.6372 -7.2686 -6.8412 PRESSURE: 407720 203.483 47.4914 59.3595 35.6026 -106.911 -31.987 -40.8035 40.1123 59.4349 GPRESSURE: 407720 195.338 -53.919 56.3082 66.7226 -122.373 -41.1177 -35.6427 -91.4918 141.477 PRESSAVG: 407720 43.9329 -21.768 130.946 -53.1937 5.17345 -32.49 48.1177 8.06261 -23.8664 GPRESSAVG: 407720 44.911 -28.4091 133.097 -51.7487 7.4609 -34.4399 48.9942 0.951284 -28.0027 TIMING: 407720 CPU: 1298.54, 0.00314694/step Wall: 1298.54, 0.00314694/step, 0.0806665 hours remaining, 239.820312 MB of memory in use. ENERGY: 407720 3947.4970 20419.3554 14604.1269 255.6312 -203245.7963 2971.6955 108.5209 0.0000 51899.8506 -109039.1188 298.2692 -160938.9694 -108688.4196 297.7215 52.0021 71.4805 764549.3183 8.4133 8.1231 PRESSURE: 407760 -337.947 -41.039 108.002 4.95012 -93.4049 -427.872 42.55 -342.986 -33.7387 GPRESSURE: 407760 -285.061 -39.9747 80.2775 123.885 -58.0655 -408.707 83.5184 -302.622 -37.8311 PRESSAVG: 407760 11.5722 -5.09724 54.7986 16.29 -108.35 -10.3956 -31.7704 73.2863 -7.82161 GPRESSAVG: 407760 13.2094 -5.03793 44.434 13.7297 -109.166 -6.56706 -16.968 72.0382 -8.42978 TIMING: 407760 CPU: 1298.67, 0.0031126/step Wall: 1298.67, 0.00311259/step, 0.0797516 hours remaining, 239.820312 MB of memory in use. ENERGY: 407760 3947.6412 20418.0338 14586.4761 246.0386 -203147.0293 3063.4019 112.7479 0.0000 51754.5421 -109018.1478 297.4341 -160772.6898 -108658.6519 297.9365 -155.0301 -126.9860 765405.9975 -34.8666 -34.7953 PRESSURE: 407800 -333.71 -127.988 -159.624 -30.3579 135.53 90.8335 -218.164 151.393 264.481 GPRESSURE: 407800 -253.439 -106.547 -103.255 46.3113 98.0006 29.1529 -239.499 220.029 304.139 PRESSAVG: 407800 -22.3829 -52.1326 71.0745 21.6499 90.9016 -118.07 4.61796 -36.6099 -69.1424 GPRESSAVG: 407800 -23.1629 -49.3551 75.401 20.0773 84.3914 -120.687 -3.57944 -39.5184 -64.0105 TIMING: 407800 CPU: 1298.79, 0.00312972/step Wall: 1298.79, 0.00312973/step, 0.0801558 hours remaining, 239.820312 MB of memory in use. ENERGY: 407800 3944.1367 20405.4181 14628.5089 245.6876 -203034.8168 3010.7866 112.3524 0.0000 51677.1701 -109010.7564 296.9894 -160687.9265 -108647.3265 298.0013 22.1005 49.5667 764953.9341 -0.2079 -0.9273 PRESSURE: 407840 58.1931 206.191 165.434 301.225 -104.557 -232.726 126.043 -152.475 -145.187 GPRESSURE: 407840 58.065 225.836 203.406 238.016 -42.187 -172.14 -39.4382 -73.4245 -140.819 PRESSAVG: 407840 -90.6717 -69.9962 165.358 38.7323 91.7955 -61.1017 114.637 10.2581 57.7139 GPRESSAVG: 407840 -96.5087 -66.8766 169.133 44.1896 100.858 -62.5289 114.015 15.6309 55.6165 TIMING: 407840 CPU: 1298.92, 0.00317864/step Wall: 1298.92, 0.00317864/step, 0.0813731 hours remaining, 239.820312 MB of memory in use. ENERGY: 407840 4072.1812 20355.2269 14573.2948 267.3929 -202957.5271 2835.1053 119.2621 0.0000 51790.8835 -108944.1803 297.6429 -160735.0638 -108587.4122 297.8630 -63.8502 -41.6471 764645.8067 19.6126 19.9886 PRESSURE: 407880 -429.408 -10.1515 -37.8366 33.3682 -172.76 82.0677 -87.6289 107.255 -4.75301 GPRESSURE: 407880 -367.41 -43.7061 88.8192 -12.916 -131.021 57.2086 36.8834 81.5826 -39.9712 PRESSAVG: 407880 -110.737 14.1425 80.5836 76.0222 -48.0794 -19.3844 48.4949 23.1315 -12.3335 GPRESSAVG: 407880 -113.785 12.4584 73.6837 58.7705 -51.3414 -3.73845 50.7475 9.46026 -9.18344 TIMING: 407880 CPU: 1299.04, 0.00314231/step Wall: 1299.04, 0.00314232/step, 0.0804084 hours remaining, 239.820312 MB of memory in use. ENERGY: 407880 3959.0939 20461.8507 14604.2858 240.4547 -202855.5159 2632.8475 113.5845 0.0000 51967.1302 -108876.2685 298.6558 -160843.3987 -108513.3788 297.8327 -202.3068 -179.4673 765912.7128 -57.0499 -58.1033 PRESSURE: 407920 -87.7214 -243.078 200.543 -220.166 -284.132 -37.1886 124.591 -38.5226 -11.6285 GPRESSURE: 407920 -23.8701 -151.379 158.629 -147.03 -242.296 -64.1417 255.736 47.647 -24.6314 PRESSAVG: 407920 -3.83431 -37.3339 123.426 -1.64338 98.6223 9.46082 51.5217 28.8429 -59.6704 GPRESSAVG: 407920 1.80881 -48.2173 121.121 14.0835 91.3482 1.19478 52.1565 27.4225 -55.9743 TIMING: 407920 CPU: 1299.17, 0.00313097/step Wall: 1299.17, 0.00313097/step, 0.0800831 hours remaining, 239.820312 MB of memory in use. ENERGY: 407920 3937.6347 20394.1891 14633.3300 235.2056 -202815.1434 2797.2347 109.5478 0.0000 51802.9072 -108905.0944 297.7120 -160708.0016 -108550.4836 298.2835 -127.8273 -96.9326 764733.6036 11.7059 12.3942 PRESSURE: 407960 262.059 43.9417 152.757 65.2442 45.9326 -12.0712 64.5949 -29.2555 -235.296 GPRESSURE: 407960 236.85 18.1757 69.5094 102.136 68.8824 -56.2101 24.5418 33.3569 -166.429 PRESSAVG: 407960 -8.36762 -5.25161 165.689 5.20376 -13.44 -4.06293 83.1968 -17.7605 66.2572 GPRESSAVG: 407960 -10.2599 2.08882 166.932 0.573828 -10.5079 -5.72966 80.3036 -14.3227 64.4334 TIMING: 407960 CPU: 1299.3, 0.0031863/step Wall: 1299.3, 0.0031863/step, 0.0814631 hours remaining, 239.820312 MB of memory in use. ENERGY: 407960 3979.4453 20479.9425 14620.9634 241.5298 -203218.5022 3085.9419 103.2590 0.0000 51889.3584 -108818.0619 298.2089 -160707.4203 -108460.7264 298.2967 24.2317 46.4344 763793.7415 14.8165 14.5552 PRESSURE: 408000 -44.0602 203.186 0.234951 164.874 -61.0806 64.2811 -31.1449 -51.7065 -214.041 GPRESSURE: 408000 18.325 172.78 -88.3772 266.811 -150.043 -42.2278 -44.2897 32.5649 -74.0502 PRESSAVG: 408000 40.4503 102.966 68.923 93.6327 -49.5089 60.1336 7.67064 -14.0099 12.5543 GPRESSAVG: 408000 44.246 104.741 77.2546 103.153 -48.4801 61.6561 10.1826 -10.0498 7.39713 TIMING: 408000 CPU: 1299.43, 0.00322311/step Wall: 1299.43, 0.00322311/step, 0.0823683 hours remaining, 239.820312 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: 408000 4010.8286 20350.1814 14634.0050 236.5905 -202972.9355 2815.6838 106.5041 0.0000 51946.9543 -108872.1877 298.5399 -160819.1421 -108515.7830 297.8350 -106.3939 -68.5895 765127.4730 1.1652 1.0544 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 527.025 78.9776 -18.3395 27.2655 14.4429 -44.8591 4.05403 -182.704 249.444 GPRESSURE: 408040 435.366 39.633 2.2738 -30.1371 208.732 -87.0948 99.7438 -147.079 217.263 PRESSAVG: 408040 -22.3533 33.7634 63.0571 -10.9066 -71.9172 67.0828 55.2309 -63.81 -85.9729 GPRESSAVG: 408040 -28.268 28.2369 55.4851 -20.0416 -66.8531 62.2595 55.5783 -63.5302 -82.073 TIMING: 408040 CPU: 1299.7, 0.00680512/step Wall: 1299.7, 0.00680512/step, 0.173833 hours remaining, 239.820312 MB of memory in use. ENERGY: 408040 3923.5516 20618.2853 14604.6968 251.4220 -203351.5168 3071.6474 112.3242 0.0000 51943.0423 -108826.5472 298.5174 -160769.5895 -108466.0788 298.1456 263.6373 287.1202 764159.7751 -60.0811 -59.0647 PRESSURE: 408080 -107.529 83.1519 28.8931 16.9113 84.7984 66.3768 105.87 -72.0855 168.189 GPRESSURE: 408080 46.5736 57.3636 65.1533 16.5601 15.1551 10.0566 78.2688 -4.29932 150.759 PRESSAVG: 408080 -73.1011 139.096 -58.4966 72.6783 37.8744 31.9407 -9.83673 -105.96 -73.932 GPRESSAVG: 408080 -64.6492 137.719 -61.9844 78.9425 32.4033 31.6855 -4.3391 -99.6595 -77.7955 TIMING: 408080 CPU: 1299.82, 0.00313832/step Wall: 1299.82, 0.00313832/step, 0.0801317 hours remaining, 239.820312 MB of memory in use. ENERGY: 408080 4039.2239 20596.3363 14581.5383 268.3597 -203212.9286 3049.8077 107.0151 0.0000 51682.7400 -108887.9076 297.0214 -160570.6476 -108522.2838 298.2258 48.4861 70.8293 763598.6119 -36.3862 -36.6805 PRESSURE: 408120 111.061 188.685 -8.71771 159.709 -165.805 63.7432 83.8773 -1.66736 -69.4476 GPRESSURE: 408120 136.567 175.839 31.7866 202.389 -135.356 -19.2072 -11.591 70.0849 -44.8444 PRESSAVG: 408120 -38.0137 50.947 -79.732 9.78699 32.984 100.224 11.3872 -3.63266 8.49685 GPRESSAVG: 408120 -36.6816 54.1908 -77.2543 8.5838 26.1406 101.584 7.12612 -5.48776 16.2529 TIMING: 408120 CPU: 1299.95, 0.00308634/step Wall: 1299.95, 0.00308634/step, 0.0787703 hours remaining, 239.820312 MB of memory in use. ENERGY: 408120 3991.9336 20490.5297 14671.8443 258.3834 -203485.9467 3105.8747 123.4415 0.0000 51994.1698 -108849.7697 298.8112 -160843.9395 -108508.7785 298.3710 -41.3971 -14.5444 764200.0760 1.1557 1.9040 PRESSURE: 408160 -427.266 -144.395 43.3917 -153.032 -349.536 -49.454 123.554 -81.0118 -78.5478 GPRESSURE: 408160 -335.885 -165.917 81.1262 -158.283 -356.617 -72.8852 -26.4353 -233.452 -90.2928 PRESSAVG: 408160 102.745 67.6724 -48.4672 54.2579 -116.108 33.5244 41.3488 -12.9846 -37.0846 GPRESSAVG: 408160 90.494 71.8176 -42.5915 47.9139 -105.554 33.9105 29.1411 -7.85598 -37.4552 TIMING: 408160 CPU: 1300.07, 0.00311824/step Wall: 1300.07, 0.00311824/step, 0.0795498 hours remaining, 239.820312 MB of memory in use. ENERGY: 408160 4037.5422 20542.1743 14614.9757 256.8464 -202878.7675 2858.5214 123.9526 0.0000 51620.0426 -108824.7123 296.6611 -160444.7549 -108469.3643 298.2981 -285.1164 -260.9313 764414.1764 -16.8158 -17.5049 PRESSURE: 408200 -202.732 152.777 89.6217 111.015 -31.7234 -237.783 127.976 -278.594 -410.364 GPRESSURE: 408200 -141.051 198.669 67.5475 128.06 -3.11934 -353.197 105.791 -256.486 -399.891 PRESSAVG: 408200 -50.6253 15.3017 36.3189 -14.2567 49.8769 -138.094 101.172 -167.166 49.3418 GPRESSAVG: 408200 -44.5862 2.42765 43.3023 -14.0743 48.9993 -146.195 99.8153 -177.05 47.3379 TIMING: 408200 CPU: 1300.2, 0.00312762/step Wall: 1300.2, 0.00312762/step, 0.0797543 hours remaining, 239.820312 MB of memory in use. ENERGY: 408200 3958.8886 20319.5599 14563.2444 227.4804 -202706.1932 2685.9702 128.5074 0.0000 51964.5620 -108857.9803 298.6411 -160822.5423 -108497.0378 297.8623 -214.9399 -181.3540 764372.6837 16.1978 17.2504 PRESSURE: 408240 -93.134 100.973 200.092 56.872 125.477 59.3756 171.745 87.715 358.523 GPRESSURE: 408240 -35.8211 153.149 222.306 8.36589 185.727 116.998 46.3546 32.468 326.259 PRESSAVG: 408240 51.8556 22.8536 178.39 -20.6408 -21.0684 -58.4017 188.741 -64.8649 44.0797 GPRESSAVG: 408240 52.8512 28.3623 174.798 -15.3818 -15.7657 -56.1996 184.517 -57.97 36.8366 TIMING: 408240 CPU: 1300.32, 0.0031199/step Wall: 1300.32, 0.0031199/step, 0.0795228 hours remaining, 239.820312 MB of memory in use. ENERGY: 408240 3905.4417 20552.5203 14652.5253 259.3429 -203493.6491 3144.7124 121.9955 0.0000 51992.0481 -108865.0629 298.7990 -160857.1110 -108498.3343 298.9518 130.2889 158.7218 763087.1569 24.9556 24.6407 PRESSURE: 408280 157.69 -2.16027 169.558 -31.4618 -3.58959 -198.807 96.3477 -186.601 -13.4655 GPRESSURE: 408280 126.05 96.0659 190.144 27.8698 55.235 -216.678 74.6321 -20.3968 28.136 PRESSAVG: 408280 41.725 68.9074 67.3018 36.9629 73.9793 -140.261 5.60602 -123.232 21.6928 GPRESSAVG: 408280 43.6432 75.4191 67.4165 32.8352 64.6621 -138.387 10.6364 -122.133 31.973 TIMING: 408280 CPU: 1300.45, 0.0031203/step Wall: 1300.45, 0.0031203/step, 0.0794984 hours remaining, 239.820312 MB of memory in use. ENERGY: 408280 3998.0162 20400.7366 14635.8770 249.4735 -203038.2895 2935.8065 119.5597 0.0000 51821.6140 -108877.2060 297.8195 -160698.8200 -108517.6184 298.6567 46.8782 69.8070 764337.4153 45.7990 46.7594 LDB: ============= START OF LOAD BALANCING ============== 1313.64 LDB: ============== END OF LOAD BALANCING =============== 1313.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1313.64 PRESSURE: 408320 -241.103 -59.8388 69.743 -79.0711 105.961 -8.71038 -45.8992 48.7085 98.3962 GPRESSURE: 408320 -118.934 -67.3795 81.9295 -97.0856 65.6255 27.4541 110.976 49.4322 106.216 PRESSAVG: 408320 -69.2717 65.3449 88.8663 38.7407 -115.973 -38.8168 -10.2398 -5.15602 1.11296 GPRESSAVG: 408320 -75.0083 66.1157 84.0415 33.8774 -113.026 -35.5903 -1.16328 -20.2795 3.35525 TIMING: 408320 CPU: 1300.57, 0.00316243/step Wall: 1300.57, 0.00316243/step, 0.0805366 hours remaining, 238.140625 MB of memory in use. ENERGY: 408320 4024.5477 20372.0456 14525.0247 250.8020 -203128.4944 3004.1255 120.4072 0.0000 51952.9225 -108878.6193 298.5742 -160831.5418 -108511.9098 298.2878 -12.2486 17.6360 764744.4927 -61.3771 -61.5598 PRESSURE: 408360 114.155 7.80664 281.883 13.8211 -7.35839 -260.816 160.687 -248.604 -144.542 GPRESSURE: 408360 210.188 57.8686 232.48 86.5515 13.9425 -273.455 139.933 -198.322 -179.613 PRESSAVG: 408360 23.6391 -0.506154 68.3136 -8.72036 -51.8653 0.469344 -52.4989 34.3119 1.29635 GPRESSAVG: 408360 29.2719 -3.11759 70.2782 -4.11063 -54.1239 4.5404 -49.9594 46.8948 -2.78523 TIMING: 408360 CPU: 1300.7, 0.00312873/step Wall: 1300.7, 0.00312873/step, 0.0796436 hours remaining, 238.140625 MB of memory in use. ENERGY: 408360 3988.8650 20389.6162 14645.1399 257.4889 -202959.7869 2936.8961 109.8789 0.0000 51633.1504 -108998.7514 296.7364 -160631.9018 -108648.4918 297.9664 -12.5819 14.8390 765260.4680 -8.9766 -9.2124 LDB: ============= START OF LOAD BALANCING ============== 1313.96 LDB: Largest compute 7010 load 0.033124 is 16.9% of average load 0.196157 LDB: Average compute 0.004392 is 2.2% of average load 0.196157 LDB: TIME 1313.96 LOAD: AVG 0.196157 MAX 0.216313 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.141 MB LDB: TIME 1313.96 LOAD: AVG 0.196157 MAX 0.216313 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.219 MB LDB: TIME 1313.96 LOAD: AVG 0.196157 MAX 0.216313 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.219 MB LDB: ============== END OF LOAD BALANCING =============== 1313.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1313.97 PRESSURE: 408400 -184.618 -52.5989 -156.164 -12.8497 30.189 42.2467 -253.028 29.6956 -161.164 GPRESSURE: 408400 -233.45 -31.7008 -177.536 -56.8011 141.856 -18.1134 -333.113 59.472 -143.997 PRESSAVG: 408400 -13.1491 43.2033 54.1792 73.9516 44.3298 -18.2206 -54.7182 -22.8247 -19.5319 GPRESSAVG: 408400 -15.8684 37.6629 58.3728 66.1783 48.0781 -19.7441 -64.9525 -23.1966 -21.115 TIMING: 408400 CPU: 1300.83, 0.0033841/step Wall: 1300.83, 0.00338409/step, 0.0861064 hours remaining, 238.972656 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: 408400 3914.2399 20468.5082 14606.3054 231.7083 -203301.1415 3103.3432 107.0320 0.0000 51895.3531 -108974.6515 298.2433 -160870.0046 -108617.4213 297.6723 -105.1977 -78.5303 765192.0993 3.8829 3.6983 PRESSURE: 408440 -180.358 -130.115 271.36 -73.7038 -30.0044 67.6499 241.938 -51.1259 132.09 GPRESSURE: 408440 -105.274 -21.2728 225.642 -144.26 -26.3652 102.549 206.653 -47.6139 112.277 PRESSAVG: 408440 -87.7757 -15.934 45.8566 34.8216 105.204 -30.5626 -10.376 -97.3066 20.4701 GPRESSAVG: 408440 -86.5106 0.427034 46.1527 36.6884 108.15 -26.2395 -15.1329 -102.023 15.8836 TIMING: 408440 CPU: 1300.96, 0.00308477/step Wall: 1300.96, 0.00308477/step, 0.078456 hours remaining, 239.175781 MB of memory in use. ENERGY: 408440 4034.1176 20310.0157 14636.2123 253.7951 -203586.5501 3345.1242 117.9661 0.0000 51942.4699 -108946.8490 298.5141 -160889.3189 -108575.3492 298.2544 -26.0908 -6.4541 765281.2097 12.6327 12.5077 PRESSURE: 408480 -193 -63.2229 38.9008 -25.3477 -67.6681 419.149 62.8061 265.304 -233.48 GPRESSURE: 408480 -254.536 -57.4346 105.652 -73.0545 -23.8717 435.567 151.353 228.943 -118.371 PRESSAVG: 408480 -19.3496 -20.7988 25.6146 23.3072 -36.9886 196.022 22.7328 59.9746 -7.39117 GPRESSAVG: 408480 -20.3596 -27.7903 28.0973 28.9785 -43.4405 186.824 32.0068 56.3342 0.743936 TIMING: 408480 CPU: 1301.08, 0.00309288/step Wall: 1301.08, 0.00309288/step, 0.0786278 hours remaining, 239.175781 MB of memory in use. ENERGY: 408480 3996.7322 20415.5264 14579.1833 244.3002 -203291.8775 3090.2859 108.4033 0.0000 51842.8768 -109014.5694 297.9417 -160857.4461 -108651.0846 298.4215 -164.7162 -132.2596 766575.3432 -21.2431 -21.0187 PRESSURE: 408520 204.581 164.055 223.456 141.391 40.598 -29.4351 237.908 -118.653 277.398 GPRESSURE: 408520 298.414 132.071 327.388 40.8375 13.2576 4.06756 187.38 -160.951 281.258 PRESSAVG: 408520 -2.92686 -0.179446 38.1777 9.80417 54.4675 86.5486 64.5796 -52.6955 -11.8178 GPRESSAVG: 408520 -4.8806 -5.29276 30.92 9.10476 57.1073 87.8055 73.1038 -43.7969 -12.6559 TIMING: 408520 CPU: 1301.21, 0.00311057/step Wall: 1301.21, 0.00311057/step, 0.079043 hours remaining, 239.175781 MB of memory in use. ENERGY: 408520 3920.3824 20358.0375 14630.7239 268.6729 -203524.9998 3492.4065 110.9384 0.0000 51681.8158 -109062.0224 297.0161 -160743.8383 -108698.2733 297.8308 174.1922 197.6431 765754.7824 13.2410 13.1903 PRESSURE: 408560 -72.9594 -48.8524 54.8686 -76.6204 -353.991 39.9288 98.549 44.6149 -505.359 GPRESSURE: 408560 -101.385 -5.35497 70.0211 -58.5922 -265.4 -20.1552 35.9524 178.853 -477.773 PRESSAVG: 408560 -19.2236 43.9652 118.182 12.9145 -23.2833 -4.26171 141.853 -58.5676 0.0408175 GPRESSAVG: 408560 -14.7029 47.9466 119.294 4.46064 -23.4469 -9.91042 128.141 -51.8221 -3.84689 TIMING: 408560 CPU: 1301.33, 0.00311663/step Wall: 1301.33, 0.00311663/step, 0.0791624 hours remaining, 239.175781 MB of memory in use. ENERGY: 408560 4006.7619 20430.0596 14643.0773 273.2787 -203306.7999 3057.3647 112.4427 0.0000 51867.3312 -108916.4838 298.0823 -160783.8150 -108551.4077 297.2957 -310.7697 -281.5194 764651.8254 -14.1554 -13.9989 PRESSURE: 408600 258.244 18.9228 -105.973 -43.6749 320.71 86.2287 -8.03723 190.661 -195.845 GPRESSURE: 408600 257.437 -16.7773 -50.1999 -15.5735 350.991 74.177 -120.754 114.826 -161.395 PRESSAVG: 408600 -111.685 161.909 -74.9167 117.086 73.005 8.90421 -11.3743 73.9494 -17.5685 GPRESSAVG: 408600 -114.416 168.677 -75.7721 120.654 73.3991 10.3027 -12.1962 60.1111 -14.5697 TIMING: 408600 CPU: 1301.46, 0.00316466/step Wall: 1301.46, 0.00316466/step, 0.0803472 hours remaining, 239.175781 MB of memory in use. ENERGY: 408600 4043.8519 20522.5438 14596.0139 258.8785 -203868.0113 3390.8379 116.4653 0.0000 52090.3912 -108849.0287 299.3642 -160939.4200 -108493.4068 298.0138 127.7027 149.0109 763649.3115 -18.7496 -18.5289 PRESSURE: 408640 -139.571 -91.8349 -48.0239 -179.589 -121.656 -46.8911 30.9095 78.6414 160.789 GPRESSURE: 408640 -161.895 -197.058 -97.6675 -109.534 -48.2454 -31.9512 -33.7927 16.9428 212.832 PRESSAVG: 408640 -103.581 6.10911 -115.866 -74.717 9.88313 -179.097 -14.7437 -56.5923 11.6072 GPRESSAVG: 408640 -98.0166 -6.33746 -117.858 -74.2849 9.67229 -175.095 1.30557 -41.174 5.8203 TIMING: 408640 CPU: 1301.58, 0.00313289/step Wall: 1301.58, 0.00313289/step, 0.0795057 hours remaining, 239.175781 MB of memory in use. ENERGY: 408640 3997.5649 20420.3318 14733.9635 250.4967 -203221.1253 3096.0895 113.5468 0.0000 51733.1823 -108875.9498 297.3113 -160609.1322 -108511.4901 298.4626 -33.4793 0.8972 764720.4663 -27.3636 -27.5080 PRESSURE: 408680 66.8448 -81.7645 -227.364 -143.914 53.0262 -83.7881 -252.142 7.24746 -45.1811 GPRESSURE: 408680 124.046 -25.4691 -197.753 -100.691 61.3874 -186.79 -233.294 143.206 -47.3301 PRESSAVG: 408680 -120.177 24.8861 -125.006 -48.3249 -0.0676984 -62.7264 -96.7834 55.1288 -39.2189 GPRESSAVG: 408680 -124.439 37.0938 -132.118 -40.444 3.33272 -69.7712 -103.283 47.5333 -37.3411 TIMING: 408680 CPU: 1301.71, 0.00316122/step Wall: 1301.71, 0.00316122/step, 0.0801895 hours remaining, 239.175781 MB of memory in use. ENERGY: 408680 3988.2085 20558.3694 14523.9733 274.8248 -203419.6696 2989.5625 127.3245 0.0000 52154.9549 -108802.4517 299.7352 -160957.4066 -108435.2427 298.0497 24.8966 46.0344 764693.0517 -53.1544 -52.8158 PRESSURE: 408720 -4.12876 137.556 36.3645 90.4934 -109.374 130.365 33.6835 123.166 -27.133 GPRESSURE: 408720 3.74515 135.84 94.107 15.1914 -16.6552 131.525 -67.0497 150.848 -30.048 PRESSAVG: 408720 -38.0446 50.2762 -52.9198 -7.79204 125.495 -8.8781 -67.7154 29.4406 15.4466 GPRESSAVG: 408720 -30.8294 44.9341 -47.1936 -25.0189 121.996 -8.00084 -69.2852 36.3446 10.8586 TIMING: 408720 CPU: 1301.83, 0.00315216/step Wall: 1301.83, 0.00315216/step, 0.0799248 hours remaining, 239.175781 MB of memory in use. ENERGY: 408720 3969.1623 20535.4061 14571.5181 249.3331 -203071.6662 3027.7917 127.5669 0.0000 51836.6555 -108754.2324 297.9060 -160590.8879 -108388.3004 299.0149 -46.8786 -14.3194 765109.3411 34.2992 34.0084 PRESSURE: 408760 -21.1791 -73.2634 7.54535 -42.5381 -283.694 -64.0318 47.1275 -58.7405 -225.223 GPRESSURE: 408760 69.7296 -8.18441 20.189 -111.098 -296.642 -123.509 -25.9481 45.4387 -232.628 PRESSAVG: 408760 33.1725 -107.768 -3.80901 -121.763 -41.9293 64.8761 22.098 61.067 117.664 GPRESSAVG: 408760 29.4382 -102.279 -4.12452 -109.82 -40.0066 71.9057 22.4455 52.8376 119.24 TIMING: 408760 CPU: 1301.96, 0.00315677/step Wall: 1301.96, 0.00315677/step, 0.0800066 hours remaining, 239.175781 MB of memory in use. ENERGY: 408760 3971.4942 20615.9862 14616.8240 274.1234 -203230.5666 2999.1877 117.1810 0.0000 51772.4069 -108863.3632 297.5367 -160635.7701 -108504.1742 298.4065 -176.6988 -153.1801 764025.8859 36.3024 36.2238 PRESSURE: 408800 -19.0055 155.649 40.7876 222.01 -350.067 50.2727 48.7362 0.549878 -297.49 GPRESSURE: 408800 97.2351 116.812 26.0102 170.665 -300.509 -29.3324 123.769 -17.623 -377.825 PRESSAVG: 408800 104.244 -115.406 88.139 -56.6055 -11.978 1.80403 98.5325 -28.7464 -72.4071 GPRESSAVG: 408800 104.447 -116.105 92.9137 -67.4714 -9.97769 3.57333 101.207 -29.6006 -74.3382 TIMING: 408800 CPU: 1302.09, 0.0031473/step Wall: 1302.09, 0.00314731/step, 0.0797318 hours remaining, 239.175781 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: 408800 4031.2828 20551.8234 14590.6443 263.3876 -203327.7351 2984.8646 118.8900 0.0000 51960.8347 -108826.0078 298.6196 -160786.8425 -108464.8837 298.9078 -222.1875 -193.6996 764939.6948 6.6196 6.7104 PRESSURE: 408840 -345.708 -231.665 -25.0191 -177.466 -93.1814 104.067 23.2753 38.745 184.91 GPRESSURE: 408840 -342.137 -170.694 -37.3798 -86.474 32.5677 174.651 -41.8788 47.2217 134.818 PRESSAVG: 408840 -79.6559 -84.2153 -135.622 -14.6838 83.0445 87.4584 -105.434 37.3463 -90.8862 GPRESSAVG: 408840 -81.5895 -101.439 -140.624 8.31591 82.7175 81.2513 -119.399 37.8403 -86.8745 TIMING: 408840 CPU: 1302.21, 0.00311725/step Wall: 1302.21, 0.00311725/step, 0.0789357 hours remaining, 239.175781 MB of memory in use. ENERGY: 408840 3984.3201 20366.5079 14562.9590 259.7295 -202957.9918 2823.5653 125.5984 0.0000 51928.1635 -108907.1480 298.4319 -160835.3116 -108549.0751 298.7192 -84.6598 -58.2505 765843.5133 -29.1659 -28.5821 PRESSURE: 408880 8.13866 -49.9154 51.7149 -21.7814 -115.29 35.8698 113.658 -87.935 96.6187 GPRESSURE: 408880 89.0118 -70.9484 108.03 19.1228 -42.7766 49.1319 109.09 -61.3854 42.6022 PRESSAVG: 408880 76.2246 -91.8631 -60.3032 -55.7208 -36.651 86.4115 6.36305 -5.83328 108.063 GPRESSAVG: 408880 74.1577 -81.5861 -53.8269 -65.6763 -37.4962 90.4081 15.122 -6.38844 110.384 TIMING: 408880 CPU: 1302.34, 0.00311503/step Wall: 1302.34, 0.00311503/step, 0.0788449 hours remaining, 239.175781 MB of memory in use. ENERGY: 408880 4022.8337 20468.7731 14576.3518 253.9372 -203523.1347 3314.8103 112.9882 0.0000 51870.4372 -108903.0030 298.1001 -160773.4402 -108545.1960 298.3573 -3.5108 29.6125 764859.5947 49.2122 49.0152 PRESSURE: 408920 -100.892 -55.911 -109.764 -14.8312 -280.621 -144.69 -82.6072 -369.461 -176.608 GPRESSURE: 408920 -34.1902 -46.7529 -81.6319 1.3897 -303.445 -184.859 -40.4262 -396.519 -157.884 PRESSAVG: 408920 -6.97853 -18.7249 -42.9299 16.1822 -0.375312 92.0567 1.05134 -89.5275 -29.4983 GPRESSAVG: 408920 -2.04832 -14.5914 -47.7685 9.39101 -1.48322 92.0951 4.21089 -85.9716 -33.6247 TIMING: 408920 CPU: 1302.46, 0.0031065/step Wall: 1302.46, 0.00310651/step, 0.0785946 hours remaining, 239.175781 MB of memory in use. ENERGY: 408920 4007.0516 20424.4355 14680.9462 229.4866 -202703.0845 2753.9239 119.1123 0.0000 51653.3481 -108834.7802 296.8525 -160488.1283 -108469.4545 297.4931 -186.0404 -165.1730 765466.5063 -12.2841 -12.3854 PRESSURE: 408960 -352.452 5.82144 60.2356 51.612 234.59 7.88462 115.213 -95.8474 -362.503 GPRESSURE: 408960 -277.258 -23.4383 70.8433 98.7042 232.521 14.0068 32.8362 -141.311 -354.748 PRESSAVG: 408960 -36.4572 24.3283 44.3646 71.2702 -28.7695 -5.54463 71.599 -179.277 -2.40035 GPRESSAVG: 408960 -33.6459 20.8459 50.3143 71.8265 -32.0153 -9.26529 57.9735 -194.141 -0.847312 TIMING: 408960 CPU: 1302.59, 0.00313463/step Wall: 1302.59, 0.00313463/step, 0.0792712 hours remaining, 239.175781 MB of memory in use. ENERGY: 408960 3924.0539 20546.5303 14644.2560 240.4588 -203277.9332 2892.8770 113.1499 0.0000 52043.8457 -108872.7616 299.0967 -160916.6074 -108521.4158 297.5923 -160.1219 -133.1616 764657.1427 -22.5423 -22.1695 PRESSURE: 409000 35.2091 -22.0315 -90.1473 -6.49287 70.215 44.4746 -53.9188 48.7629 447.098 GPRESSURE: 409000 55.5417 13.3114 -7.9064 55.8474 97.6668 -51.6725 -98.6974 84.7292 469.283 PRESSAVG: 409000 -45.769 -86.6926 -162.98 -53.3042 70.8228 -32 -113.155 -75.3932 -84.3506 GPRESSAVG: 409000 -52.3988 -85.6092 -163.068 -52.2369 76.2648 -23.4808 -100.121 -57.1245 -82.2345 TIMING: 409000 CPU: 1302.71, 0.00317549/step Wall: 1302.71, 0.00317549/step, 0.0802692 hours remaining, 239.175781 MB of memory in use. ENERGY: 409000 3932.1360 20355.0750 14657.8536 248.0489 -203021.8402 2869.6589 107.0087 0.0000 51920.7531 -108931.3059 298.3893 -160852.0590 -108568.1813 298.4816 184.1740 207.4972 763922.0253 -19.7656 -19.4562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 409000 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: 409040 -308.495 -143.309 -105.259 -195.072 -135.669 -11.7914 -101.899 88.1191 -506.542 GPRESSURE: 409040 -241.476 -255.033 -122 -90.7309 -94.1406 -1.38667 28.1441 97.4981 -545.481 PRESSAVG: 409040 -88.5156 -23.0746 31.2028 -35.5497 166.401 -50.8824 54.8512 16.5219 8.97959 GPRESSAVG: 409040 -85.0311 -28.0393 30.4299 -20.8609 165.552 -61.2298 47.797 -3.38193 5.85858 TIMING: 409040 CPU: 1302.93, 0.0053257/step Wall: 1302.93, 0.0053257/step, 0.134563 hours remaining, 239.175781 MB of memory in use. ENERGY: 409040 3956.1762 20466.0225 14624.7797 250.0749 -202825.8105 2668.8411 113.5440 0.0000 51699.6849 -109046.6871 297.1188 -160746.3720 -108693.2283 298.4439 -316.9023 -293.6991 764983.0602 28.9550 28.7931 PRESSURE: 409080 -445.334 5.40073 275.762 -107.895 -309.549 -261.811 281.267 -171.837 -158.9 GPRESSURE: 409080 -419.218 -53.7818 285.935 -117.696 -341.522 -210.587 205.169 -154.376 -68.0779 PRESSAVG: 409080 10.7189 27.9997 1.58329 -62.9127 -34.7982 -41.7336 -2.50207 68.5937 -16.3982 GPRESSAVG: 409080 6.29125 23.3101 0.0901538 -78.7664 -35.5552 -34.0579 11.571 87.9325 -11.2139 TIMING: 409080 CPU: 1303.05, 0.00316164/step Wall: 1303.05, 0.00316164/step, 0.0798491 hours remaining, 239.175781 MB of memory in use. ENERGY: 409080 3979.6721 20390.4005 14644.9379 248.7752 -203025.0305 2976.2282 126.1318 0.0000 51689.0550 -108969.8299 297.0577 -160658.8850 -108612.1143 297.6540 -304.5942 -276.2728 765033.8623 -13.4925 -13.4926 PRESSURE: 409120 -33.4717 -127.884 -152.786 -192.64 -77.9801 166.532 -193.366 262.18 282.848 GPRESSURE: 409120 105.389 -138.427 -111.203 -209.182 -63.536 182.293 -274.051 209.082 215.44 PRESSAVG: 409120 38.1551 -26.193 84.2318 -123.493 -124.516 -24.4618 78.6001 69.9496 30.7752 GPRESSAVG: 409120 44.0156 -16.6042 87.0053 -117.633 -124.099 -30.2965 83.4859 58.5861 27.6532 TIMING: 409120 CPU: 1303.18, 0.00312756/step Wall: 1303.18, 0.00312757/step, 0.0789537 hours remaining, 239.175781 MB of memory in use. ENERGY: 409120 4010.7981 20491.4401 14654.6717 259.6039 -203572.4921 3233.3144 118.7520 0.0000 51916.5950 -108887.3169 298.3654 -160803.9119 -108540.4543 298.0822 57.1320 85.7645 763820.2862 -18.5285 -17.4767 PRESSURE: 409160 -48.7526 71.4492 -50.8931 53.1238 -151.449 -239.488 -60.6344 -183.901 77.0127 GPRESSURE: 409160 -7.12923 -22.7526 -1.57284 38.143 -188.54 -169.805 -128.583 -191.016 154.069 PRESSAVG: 409160 10.2253 7.28786 61.2968 -31.2658 41.9337 61.4619 28.2681 141.962 -40.0992 GPRESSAVG: 409160 3.5041 6.6799 58.1866 -29.9857 46.0152 65.7099 13.7284 151.741 -37.3722 TIMING: 409160 CPU: 1303.3, 0.00313689/step Wall: 1303.3, 0.00313689/step, 0.0791541 hours remaining, 239.175781 MB of memory in use. ENERGY: 409160 3916.7940 20497.5997 14621.0270 248.2528 -203665.1920 3170.5926 115.6729 0.0000 52232.8908 -108862.3623 300.1831 -161095.2531 -108504.0597 299.0483 -41.0631 -13.8666 764686.3552 4.0199 4.0490 PRESSURE: 409200 -97.2376 -78.5375 -115.381 -28.3051 -170.744 220.449 -108.721 225.593 285.511 GPRESSURE: 409200 32.4387 -93.1201 -132.724 -99.6047 -94.2932 199.688 -10.2669 175.01 154.092 PRESSAVG: 409200 32.918 -98.7334 -39.5484 -84.9998 -135.087 102.352 -38.8202 127.338 10.0167 GPRESSAVG: 409200 34.5464 -99.3791 -33.9093 -83.4842 -139.261 102.666 -43.3015 111.756 12.4729 TIMING: 409200 CPU: 1303.43, 0.00311444/step Wall: 1303.43, 0.00311444/step, 0.0785531 hours remaining, 239.175781 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: 409200 3940.6428 20320.0501 14664.7775 246.9952 -202805.5291 2790.1896 113.4265 0.0000 51848.0460 -108881.4013 297.9714 -160729.4474 -108510.5022 298.5244 5.8428 30.7460 764912.8075 -30.7174 -30.7471 PRESSURE: 409240 195.034 -55.768 -148.334 23.1536 -112.745 85.7556 -181.119 18.3536 235.956 GPRESSURE: 409240 110.08 0.221321 -114.325 -1.95478 3.69724 73.3975 -97.7874 19.1789 288.651 PRESSAVG: 409240 193.382 -52.1913 9.24291 31.6046 -19.9986 50.4011 1.08324 22.9213 -30.3366 GPRESSAVG: 409240 189.944 -60.0271 11.4256 29.5456 -16.5874 51.2814 -1.26456 23.3296 -31.2748 TIMING: 409240 CPU: 1303.55, 0.00311332/step Wall: 1303.55, 0.00311332/step, 0.0784902 hours remaining, 239.175781 MB of memory in use. ENERGY: 409240 3950.3690 20368.9613 14687.3518 243.5830 -203454.1184 3262.3764 107.9855 0.0000 52010.3138 -108823.1776 298.9040 -160833.4914 -108458.9140 298.4312 106.0816 134.1427 763374.0058 47.6823 47.3607 PRESSURE: 409280 -207.184 -137.306 54.0768 -113.572 -394.589 109.138 4.47825 -7.23848 -45.3047 GPRESSURE: 409280 -70.2583 -48.8834 26.8522 -127.576 -465.718 67.15 -138.858 15.6704 -36.3964 PRESSAVG: 409280 36.1158 -32.8898 4.97027 13.8533 -90.6426 88.0713 -33.0148 -23.7818 93.5866 GPRESSAVG: 409280 46.1511 -24.3631 4.66138 11.4545 -95.086 86.7609 -34.8886 -5.48899 87.2968 TIMING: 409280 CPU: 1303.68, 0.00316236/step Wall: 1303.68, 0.00316236/step, 0.0796915 hours remaining, 239.175781 MB of memory in use. ENERGY: 409280 3957.9755 20438.1073 14657.8169 254.8054 -203199.1062 2929.8891 115.0872 0.0000 52056.9581 -108788.4667 299.1721 -160845.4247 -108430.5307 298.9805 -215.6928 -190.7909 766377.6900 13.0199 12.7873 PRESSURE: 409320 264.929 5.90547 226.721 -17.8064 130.326 16.1546 200.018 -42.593 -58.8233 GPRESSURE: 409320 113.186 -124.964 282.004 47.6176 304.327 36.9505 54.069 -64.2649 -12.3309 PRESSAVG: 409320 38.1941 -36.396 94.2476 -42.9429 60.9761 -0.109929 50.5785 -84.0034 -106.766 GPRESSAVG: 409320 29.9097 -31.5963 93.1732 -45.0022 60.6364 -5.10934 57.0834 -97.4636 -98.2127 TIMING: 409320 CPU: 1303.8, 0.00311928/step Wall: 1303.8, 0.00311928/step, 0.0785711 hours remaining, 239.175781 MB of memory in use. ENERGY: 409320 3947.3840 20403.8690 14617.7252 241.2097 -203679.8981 3452.8647 113.7823 0.0000 52213.3108 -108689.7525 300.0706 -160903.0633 -108314.6364 298.5524 112.1439 135.0606 765503.4505 -2.5320 -2.5555 PRESSURE: 409360 -90.4141 227.321 -153.055 190.612 -20.6526 120.139 -114.828 27.0747 -283.952 GPRESSURE: 409360 -1.75695 160.563 -209.49 284.419 34.9646 145.739 -24.8039 29.1085 -333.735 PRESSAVG: 409360 -47.1222 20.222 -37.7335 -0.942324 11.3515 26.6915 -29.6182 -51.1169 13.9894 GPRESSAVG: 409360 -43.2771 15.769 -35.1949 -1.32929 14.7913 40.6571 -22.4921 -56.8347 8.9898 TIMING: 409360 CPU: 1303.93, 0.00312502/step Wall: 1303.93, 0.00312502/step, 0.078681 hours remaining, 239.175781 MB of memory in use. ENERGY: 409360 3933.7726 20684.2038 14672.5024 269.9065 -203170.4983 2959.6529 117.1723 0.0000 51896.0136 -108637.2741 298.2471 -160533.2876 -108282.8206 298.9792 -131.6730 -100.1757 765863.2024 -7.2604 -6.4987 PRESSURE: 409400 110.481 161.624 14.7372 91.9453 -106.965 4.26558 56.4868 -93.3493 130.641 GPRESSURE: 409400 56.7219 73.3758 67.2511 54.0108 -73.5925 -49.8051 -63.0099 -80.1677 213.242 PRESSAVG: 409400 -22.3317 -39.0844 -99.5992 -100.062 -32.5235 160.739 -51.8562 65.1049 58.9404 GPRESSAVG: 409400 -21.796 -46.9959 -101.843 -94.5825 -37.5448 151.722 -55.9478 71.133 63.1567 TIMING: 409400 CPU: 1304.05, 0.00313543/step Wall: 1304.05, 0.00313543/step, 0.0789084 hours remaining, 239.175781 MB of memory in use. ENERGY: 409400 3939.4944 20517.9628 14598.3456 249.3454 -203191.2616 2997.0572 114.8722 0.0000 52129.7584 -108644.4255 299.5904 -160774.1839 -108285.8556 299.9259 44.7191 65.4572 765556.5652 1.3617 1.2720 PRESSURE: 409440 -435.249 -66.3649 -174.627 -158.397 21.2522 190.147 -74.072 85.7135 -146.079 GPRESSURE: 409440 -401.057 -27.1752 -174.689 -86.0757 48.4774 175.457 -69.415 35.6679 -108.894 PRESSAVG: 409440 -58.5922 -16.467 -36.716 -95.0063 -29.1306 120.291 34.0057 18.553 -22.9431 GPRESSAVG: 409440 -56.0481 -11.3847 -38.0132 -99.1169 -21.1543 121.331 29.2731 21.3451 -32.226 TIMING: 409440 CPU: 1304.18, 0.00312392/step Wall: 1304.18, 0.00312392/step, 0.0785841 hours remaining, 239.175781 MB of memory in use. ENERGY: 409440 3984.5316 20380.0457 14626.5196 223.6264 -203086.1046 3104.8393 122.1733 0.0000 52070.6665 -108573.7022 299.2508 -160644.3687 -108208.6636 298.7135 -186.6919 -153.8246 766254.7108 -36.8886 -36.4761 PRESSURE: 409480 -371.169 -110.704 -82.3922 -167.31 -313.509 -125.637 -17.8816 -184.893 -420.443 GPRESSURE: 409480 -352.064 -115.471 -42.9874 -186.546 -309.067 -148.566 -89.1078 -121.824 -383.818 PRESSAVG: 409480 -51.351 -2.99946 -156.093 -77.8505 -6.10955 72.3966 -75.9845 -8.89232 -13.9403 GPRESSAVG: 409480 -56.8691 3.43242 -156.343 -76.1671 -10.9364 71.6263 -83.5613 -10.3796 -3.56164 TIMING: 409480 CPU: 1304.3, 0.00312788/step Wall: 1304.3, 0.00312788/step, 0.0786488 hours remaining, 239.175781 MB of memory in use. ENERGY: 409480 3983.4227 20561.4081 14576.4040 241.5253 -202789.6872 2621.5673 127.9744 0.0000 52003.9883 -108673.3972 298.8676 -160677.3855 -108298.6888 298.9676 -368.3736 -348.3163 766383.7572 -23.8003 -23.7891 PRESSURE: 409520 -396.785 -12.9904 -39.5432 -38.2573 -89.5744 -199.226 -33.2284 -210.358 123.045 GPRESSURE: 409520 -247.788 -31.6703 -120.449 -63.7999 -55.6686 -135.846 70.5289 -144.697 47.6713 PRESSAVG: 409520 -61.7272 -6.96974 -20.0465 -42.5908 77.8971 -130.898 22.5328 -169.478 -53.0186 GPRESSAVG: 409520 -56.0037 -18.3532 -21.8391 -41.8142 76.6741 -131.163 35.3953 -159.04 -59.0294 TIMING: 409520 CPU: 1304.43, 0.00313477/step Wall: 1304.43, 0.00313477/step, 0.0787873 hours remaining, 239.175781 MB of memory in use. ENERGY: 409520 3981.5000 20594.2298 14570.9943 240.2917 -203054.2080 2983.8481 122.5280 0.0000 51788.2093 -108772.6069 297.6276 -160560.8162 -108413.2564 298.7183 -121.1050 -85.2617 764396.9367 -12.2829 -12.7863 PRESSURE: 409560 33.5993 -116.411 2.77703 -113.298 119.526 -147.061 -58.2362 -114.716 576.666 GPRESSURE: 409560 -8.54151 -66.0496 32.8324 -160.299 177.272 -165.808 -67.3243 7.33405 627.292 PRESSAVG: 409560 4.45981 -36.4643 -6.41 -37.3429 4.59808 -82.9536 -35.1047 -70.5065 -34.3607 GPRESSAVG: 409560 5.74745 -22.658 -5.53322 -37.6993 1.42373 -79.0596 -39.7128 -84.4659 -32.7116 TIMING: 409560 CPU: 1304.55, 0.00311433/step Wall: 1304.55, 0.00311433/step, 0.0782389 hours remaining, 239.175781 MB of memory in use. ENERGY: 409560 3951.2100 20406.8698 14631.7372 241.0889 -203072.4229 3012.8457 115.5471 0.0000 51895.1528 -108817.9714 298.2422 -160713.1241 -108448.0909 298.5378 243.2640 265.3407 763287.2213 -8.4343 -8.5135 PRESSURE: 409600 -213.449 10.0466 99.7822 38.2943 63.3952 -235.273 42.9839 -165.428 198.526 GPRESSURE: 409600 -107.944 -30.6674 49.9913 40.326 52.718 -288.495 18.9769 -225.14 208.812 PRESSAVG: 409600 41.6236 -59.8689 6.37678 -39.2426 -98.4711 -85.025 -59.5159 -33.4354 125.459 GPRESSAVG: 409600 35.8477 -64.4115 1.77594 -41.2782 -89.615 -91.3811 -58.5443 -33.1197 122.727 TIMING: 409600 CPU: 1304.68, 0.00308146/step Wall: 1304.68, 0.00308146/step, 0.0773788 hours remaining, 239.175781 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: 409600 3922.4945 20440.0257 14583.6501 243.7662 -202958.6890 2764.5475 118.2581 0.0000 52050.6357 -108835.3112 299.1357 -160885.9468 -108470.1775 298.6973 16.1572 51.1955 763090.4985 22.8705 22.9865 PRESSURE: 409640 -58.0562 -55.1672 162.802 -44.165 -70.3516 -105.805 166.479 -2.72493 376.823 GPRESSURE: 409640 -101.054 -30.6681 49.1549 -22.9319 51.5481 -133.485 227.438 25.8768 361.248 PRESSAVG: 409640 4.78192 -31.7431 39.6393 -17.7387 6.4923 -192.439 8.04936 -110.927 -12.428 GPRESSAVG: 409640 6.21956 -32.8165 48.1429 -20.8071 0.802418 -179.59 13.1864 -116.87 -7.88936 TIMING: 409640 CPU: 1304.8, 0.00310452/step Wall: 1304.8, 0.00310452/step, 0.0779235 hours remaining, 239.175781 MB of memory in use. ENERGY: 409640 3942.6985 20369.1268 14614.7104 257.2916 -203565.4405 3087.5440 126.4507 0.0000 52394.6375 -108772.9810 301.1127 -161167.6185 -108405.1724 299.0824 82.8051 103.9140 762598.2176 -0.3846 -0.2891 PRESSURE: 409680 -0.687826 2.6365 -102.268 11.8461 -40.5693 -214.784 -64.9352 -146.334 -137.726 GPRESSURE: 409680 36.2326 1.80606 -125.233 16.194 -116.4 -283.343 45.9935 -120.887 -21.8186 PRESSAVG: 409680 31.1253 26.539 -71.789 42.8108 36.5362 -92.7486 -40.535 2.98337 44.1044 GPRESSAVG: 409680 29.8553 31.3065 -77.4374 43.912 36.8651 -101.541 -50.1826 0.89454 46.6056 TIMING: 409680 CPU: 1304.93, 0.00311698/step Wall: 1304.93, 0.00311698/step, 0.0782015 hours remaining, 239.175781 MB of memory in use. ENERGY: 409680 3921.0515 20491.7622 14614.9402 249.3768 -203385.0799 3104.5949 123.9745 0.0000 52214.8466 -108664.5333 300.0794 -160879.3798 -108295.2239 299.8140 -59.6611 -33.9954 762713.5112 37.2553 37.7753 PRESSURE: 409720 260.345 -239.433 -37.5169 -212.123 119.021 -0.618706 -9.31835 -45.9732 135.438 GPRESSURE: 409720 362.355 -248.372 30.0792 -158.966 147.339 15.9134 -122.688 -80.5536 80.0205 PRESSAVG: 409720 43.8401 -178.376 -156.565 -161.72 31.8562 -130.253 -120.939 -127.666 -27.7241 GPRESSAVG: 409720 49.0327 -181.605 -156.765 -160.302 28.0381 -127.126 -117.806 -115.935 -27.9948 TIMING: 409720 CPU: 1305.05, 0.00308143/step Wall: 1305.05, 0.00308143/step, 0.0772755 hours remaining, 239.175781 MB of memory in use. ENERGY: 409720 4027.3927 20416.9884 14590.4097 237.6121 -203595.1595 3131.1658 112.5532 0.0000 52283.5237 -108795.5140 300.4741 -161079.0377 -108424.1411 298.8793 171.6012 196.5714 762765.6485 15.9907 16.3587 PRESSURE: 409760 49.466 -158.836 -194.183 -115.445 -203.329 -47.2354 -189.182 -148.927 -120.556 GPRESSURE: 409760 7.81404 -240.829 -149.18 -53.2833 -178.079 55.2236 -176.055 -234.002 -18.7295 PRESSAVG: 409760 -19.8203 19.1499 -95.9128 52.0417 -1.20719 140.322 -69.2932 59.5999 30.7336 GPRESSAVG: 409760 -20.666 14.3368 -94.8789 57.1246 2.05346 135.258 -64.4398 65.3329 28.4107 TIMING: 409760 CPU: 1305.17, 0.00310139/step Wall: 1305.17, 0.00310139/step, 0.0777415 hours remaining, 239.175781 MB of memory in use. ENERGY: 409760 3965.0583 20660.1179 14629.8578 235.7211 -203482.9216 3147.0948 124.9515 0.0000 51968.8132 -108751.3069 298.6655 -160720.1201 -108391.3182 299.1361 -91.4732 -62.9981 763126.2692 3.2354 3.2660 PRESSURE: 409800 -54.8136 50.6167 78.8112 80.7916 209.073 86.9164 65.5769 27.3937 3.28299 GPRESSURE: 409800 66.9021 52.778 25.8107 26.1554 197.537 102.555 58.1145 -56.5437 -32.0637 PRESSAVG: 409800 37.1574 -5.83866 31.0909 32.559 73.91 -73.75 24.5627 -163.34 61.3178 GPRESSAVG: 409800 40.1538 1.67191 20.7987 26.0312 73.4611 -76.3371 19.6218 -160.083 60.0305 TIMING: 409800 CPU: 1305.3, 0.00311329/step Wall: 1305.3, 0.00311328/step, 0.078005 hours remaining, 239.175781 MB of memory in use. ENERGY: 409800 3965.1389 20535.7869 14579.7021 253.7082 -203043.9534 2842.4870 116.5348 0.0000 51908.4055 -108842.1901 298.3183 -160750.5956 -108485.7989 299.0381 52.5140 77.4584 763371.6266 57.4617 57.8818 PRESSURE: 409840 202.648 195.887 -46.9217 225.996 284.453 -121.432 -24.1332 -58.3506 -401.369 GPRESSURE: 409840 195.768 183.893 -5.02208 220.139 319.536 -166.528 15.6483 -89.249 -346.459 PRESSAVG: 409840 91.4819 55.7648 32.9519 82.6981 -65.0312 -114.983 38.221 -115.599 -31.5673 GPRESSAVG: 409840 83.6283 51.9047 42.411 82.3294 -61.3921 -123.516 30.3404 -119.947 -26.8738 TIMING: 409840 CPU: 1305.42, 0.00310386/step Wall: 1305.42, 0.00310386/step, 0.0777345 hours remaining, 239.175781 MB of memory in use. ENERGY: 409840 3996.4472 20520.5718 14546.8753 246.4421 -202997.6992 3093.1383 106.8311 0.0000 51579.1001 -108908.2933 296.4258 -160487.3935 -108556.9784 298.1984 28.5775 56.2813 764527.3172 -1.7055 -1.5459 PRESSURE: 409880 198.521 -126.089 -272.124 -65.8418 69.6808 -40.5272 -167.987 32.3129 328.604 GPRESSURE: 409880 249.087 -156.814 -329.452 -73.7041 184.337 -3.84051 -208.207 -6.65597 228.831 PRESSAVG: 409880 -20.511 18.0318 -82.9927 65.2183 69.3976 -114.67 -22.3673 -38.1489 6.47032 GPRESSAVG: 409880 -15.7193 15.2335 -86.4067 55.6459 73.4301 -101.698 -20.1587 -36.6815 -3.31635 TIMING: 409880 CPU: 1305.55, 0.00312407/step Wall: 1305.55, 0.00312407/step, 0.0782058 hours remaining, 239.175781 MB of memory in use. ENERGY: 409880 3883.5336 20458.5687 14590.3237 253.1517 -203327.8178 3149.5940 114.1491 0.0000 51968.9528 -108909.5441 298.6663 -160878.4969 -108549.7694 298.0508 198.9352 220.7516 764202.7784 18.4523 18.1315 PRESSURE: 409920 -471.187 -201.858 -192.903 -159.788 9.91696 -188.744 -69.7133 -152.868 82.0786 GPRESSURE: 409920 -489.545 -168.282 -311.937 -65.3826 16.6678 -190.753 34.1152 -169.753 166.877 PRESSAVG: 409920 0.757236 -85.2568 -224.625 -29.8335 -27.9537 -79.4491 -111.827 -17.8096 -54.2811 GPRESSAVG: 409920 4.78918 -81.0484 -232.777 -9.55568 -40.834 -81.4181 -97.8365 -23.401 -46.0204 TIMING: 409920 CPU: 1305.67, 0.00312885/step Wall: 1305.67, 0.00312886/step, 0.078291 hours remaining, 239.175781 MB of memory in use. ENERGY: 409920 4009.4165 20461.7177 14643.5357 268.4733 -203000.7572 2936.8868 122.8785 0.0000 51648.0058 -108909.8429 296.8218 -160557.8488 -108558.4076 297.7064 -126.3970 -102.0001 764634.3806 -27.1592 -27.3551 PRESSURE: 409960 45.3947 -38.7648 -210.214 -43.2743 169.384 -95.6753 -131.058 -106.306 1.14891 GPRESSURE: 409960 80.3764 -33.496 -224.863 -48.0876 213.563 65.7783 -57.4624 -148.751 -0.203381 PRESSAVG: 409960 -11.2034 35.995 -22.0847 61.1014 102.581 8.15834 87.8632 18.1029 25.5279 GPRESSAVG: 409960 -20.2275 32.2681 -7.97973 55.6898 116.237 10.0071 85.3448 17.7135 23.2691 TIMING: 409960 CPU: 1305.8, 0.00311639/step Wall: 1305.8, 0.00311639/step, 0.0779445 hours remaining, 239.175781 MB of memory in use. ENERGY: 409960 4015.3525 20353.3216 14601.4229 245.0962 -203566.8727 3392.4432 125.3024 0.0000 52039.6084 -108794.3255 299.0723 -160833.9339 -108424.4203 298.1402 71.9758 97.9120 763243.0402 38.9684 39.7596 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 410000 131.346 124.984 27.1455 67.3812 -264.764 38.0977 98.4531 -0.224244 -175.525 GPRESSURE: 410000 142.116 80.7608 81.9383 48.8143 -275.681 69.5083 -55.1874 -7.00865 -99.7022 PRESSAVG: 410000 117.673 74.1645 -116.961 40.3115 -185.232 16.3383 -38.3204 -8.73388 -22.5192 GPRESSAVG: 410000 123.735 74.9969 -116.973 41.0578 -192.604 19.271 -33.4039 3.29397 -22.146 TIMING: 410000 CPU: 1305.97, 0.00434491/step Wall: 1305.97, 0.00434491/step, 0.108623 hours remaining, 239.300781 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: 410000 3984.3655 20556.2170 14582.6039 227.7737 -203293.8083 3031.3339 119.4419 0.0000 51921.3072 -108870.7652 298.3925 -160792.0724 -108511.2371 299.4419 -102.9810 -77.7558 765287.1253 -30.0261 -30.3383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 410040 -277.939 -61.807 -285.927 -158.132 -252.34 35.2796 -191.572 16.8932 -221.664 GPRESSURE: 410040 -198.064 -137.19 -234.144 -106.239 -216.186 71.4 -100.379 -31.5915 -237.126 PRESSAVG: 410040 116.081 20.5412 -49.8281 -60.6621 8.98471 63.3432 22.6843 42.1836 1.70331 GPRESSAVG: 410040 115.144 15.192 -46.8698 -59.4088 8.80311 59.4879 21.4164 28.7249 3.51332 TIMING: 410040 CPU: 1306.14, 0.00412443/step Wall: 1306.14, 0.00412443/step, 0.103065 hours remaining, 239.300781 MB of memory in use. ENERGY: 410040 3972.2304 20441.9160 14579.1164 245.0621 -203280.8974 3195.6663 121.5130 0.0000 51895.2370 -108830.1561 298.2426 -160725.3931 -108465.1246 299.1256 -250.6478 -217.1254 765316.1049 42.2563 42.4868 PRESSURE: 410080 -85.2264 48.8945 72.0202 -61.1264 -60.3617 -20.3081 182.849 -60.1355 41.7163 GPRESSURE: 410080 -144.523 8.96554 65.0818 -144.093 28.7863 -13.3212 53.4534 39.5708 70.7759 PRESSAVG: 410080 4.44374 113.817 -140.04 1.03852 80.3619 59.8847 -36.5244 37.3427 2.53214 GPRESSAVG: 410080 2.12251 123.511 -140.084 -6.55204 87.8342 60.2878 -49.5195 50.8793 -3.1471 TIMING: 410080 CPU: 1306.26, 0.00311172/step Wall: 1306.26, 0.00311172/step, 0.0777239 hours remaining, 239.300781 MB of memory in use. ENERGY: 410080 4031.1392 20475.8314 14635.3496 247.9413 -202774.1229 2792.2319 121.3964 0.0000 51754.4927 -108715.7404 297.4338 -160470.2331 -108359.8107 298.0566 -34.6239 -14.9871 765330.6410 29.1126 28.9365 PRESSURE: 410120 17.3172 16.7039 -78.6203 -35.92 15.6802 16.5913 -48.9085 15.8307 207.612 GPRESSURE: 410120 76.0661 -5.34752 -38.9698 -43.908 4.32628 -45.7786 59.9245 -77.1454 257.184 PRESSAVG: 410120 -108.592 20.268 -80.9232 -50.3224 10.2072 91.3029 0.31721 76.6495 90.0295 GPRESSAVG: 410120 -103.923 20.2021 -80.0872 -40.9857 7.59966 86.48 17.4388 64.0362 88.9746 TIMING: 410120 CPU: 1306.38, 0.00313125/step Wall: 1306.38, 0.00313125/step, 0.0781768 hours remaining, 239.300781 MB of memory in use. ENERGY: 410120 3971.0371 20548.4959 14593.9862 241.0952 -203231.0113 3090.9962 102.4220 0.0000 51933.6549 -108749.3238 298.4634 -160682.9788 -108387.4268 298.4584 80.2030 112.5254 764954.9375 -2.7851 -2.4496 PRESSURE: 410160 177.438 75.8357 -118.674 44.3647 136.868 -30.1769 -124.527 -35.219 -122.994 GPRESSURE: 410160 217.742 143.8 -179.388 73.4473 140.415 -128.223 -134.919 -77.2078 -90.4404 PRESSAVG: 410160 -117.175 74.6679 62.8488 31.954 24.8631 16.4197 62.3561 7.99709 -73.1792 GPRESSAVG: 410160 -124.866 70.4362 51.2554 28.6192 22.8045 23.2972 49.1967 14.6824 -63.8107 TIMING: 410160 CPU: 1306.51, 0.00312269/step Wall: 1306.51, 0.00312269/step, 0.0779285 hours remaining, 239.300781 MB of memory in use. ENERGY: 410160 3992.2579 20488.7199 14646.1555 227.5494 -203392.7917 3187.4105 103.6498 0.0000 51938.1897 -108808.8590 298.4895 -160747.0487 -108447.1309 298.7201 63.7704 89.2389 762863.5741 -55.1637 -55.2906 PRESSURE: 410200 -100.647 151.803 195.011 146.121 -98.3051 -183.696 208.871 -159.751 -74.5796 GPRESSURE: 410200 -113.528 67.0464 188.712 101.705 -40.7558 -119.65 207.983 -140.377 -21.9075 PRESSAVG: 410200 8.57918 79.2495 128.432 50.2387 119.963 24.2555 134.222 32.9773 3.19084 GPRESSAVG: 410200 15.022 76.9789 126.715 48.59 117.076 20.5143 141.716 33.4829 0.289338 TIMING: 410200 CPU: 1306.63, 0.00309643/step Wall: 1306.63, 0.00309643/step, 0.0772387 hours remaining, 239.300781 MB of memory in use. ENERGY: 410200 4029.0287 20487.4588 14632.2890 227.3157 -203326.1015 3189.9296 106.5577 0.0000 51959.0433 -108694.4787 298.6093 -160653.5221 -108336.5961 299.1085 -91.1771 -58.7304 762489.3020 43.9109 44.1292 PRESSURE: 410240 23.1333 22.7915 -231.084 21.9344 -35.2367 63.4552 -173.604 92.4833 24.489 GPRESSURE: 410240 5.46033 -17.7896 -238.46 -45.5836 54.7898 139.539 -168.353 84.7663 31.7132 PRESSAVG: 410240 -59.986 6.76489 -31.5073 12.3952 104.997 83.0539 -3.05276 120.123 22.0234 GPRESSAVG: 410240 -65.8994 15.6274 -19.4311 8.03124 113.095 90.1167 -5.07795 116.42 20.5074 TIMING: 410240 CPU: 1306.76, 0.00312501/step Wall: 1306.76, 0.00312501/step, 0.0779169 hours remaining, 239.300781 MB of memory in use. ENERGY: 410240 3931.1029 20512.3901 14633.3232 237.0555 -203291.9096 3110.1979 110.3689 0.0000 52006.3470 -108751.1240 298.8812 -160757.4710 -108391.0575 299.0399 4.1285 30.6545 762651.5317 22.3449 22.5678 PRESSURE: 410280 167.396 -16.8369 -164.393 -9.95809 5.56924 74.1305 -102.669 140.283 307.258 GPRESSURE: 410280 248.258 44.9046 -162.497 -137.473 10.6774 22.4257 52.7265 220.708 298.69 PRESSAVG: 410280 115.543 -50.3278 -122.575 -45.9002 -41.0515 -0.951891 -57.5834 52.3786 -3.86276 GPRESSAVG: 410280 122.54 -53.6144 -126.729 -41.9607 -45.2562 -6.27399 -68.0452 50.1547 -6.70439 TIMING: 410280 CPU: 1306.88, 0.00310655/step Wall: 1306.88, 0.00310655/step, 0.0774222 hours remaining, 239.300781 MB of memory in use. ENERGY: 410280 4030.4876 20466.7099 14619.3379 261.9351 -203253.8617 2968.8330 105.9271 0.0000 52030.0354 -108770.5957 299.0173 -160800.6311 -108414.0029 299.0708 160.0743 185.8752 762355.7623 23.5429 23.5263 PRESSURE: 410320 -431.305 114.321 -49.3149 91.1717 187.147 -333.621 25.8804 -331.953 578.249 GPRESSURE: 410320 -394.652 65.6269 -91.0841 9.79642 256.389 -291.108 -141.396 -435.382 555.552 PRESSAVG: 410320 -62.2841 0.713333 -52.2442 -10.0593 14.4391 -106.122 12.9276 -63.6491 -48.8515 GPRESSAVG: 410320 -62.4314 11.6003 -56.6548 -18.3354 10.4394 -108.127 13.6118 -61.3293 -45.1073 TIMING: 410320 CPU: 1307.01, 0.00312079/step Wall: 1307.01, 0.00312079/step, 0.0777423 hours remaining, 239.300781 MB of memory in use. ENERGY: 410320 3946.6930 20346.0604 14569.5217 247.7235 -202741.4118 2590.5202 108.6846 0.0000 52084.8128 -108847.3957 299.3321 -160932.2085 -108485.6773 298.7961 111.3639 139.0965 762903.1706 -32.2322 -32.3665 PRESSURE: 410360 -178.596 -22.3874 -107.579 -69.8856 -471.956 -268.185 -55.8457 -309.9 -68.0667 GPRESSURE: 410360 -182.255 5.66969 -97.3621 -57.8675 -401.654 -383.923 26.3488 -350.324 -56.7543 PRESSAVG: 410360 -56.9974 -48.7058 -77.8155 -84.7645 -29.762 -113.575 -15.4505 -152.639 67.4884 GPRESSAVG: 410360 -60.0266 -42.7526 -67.8891 -81.9809 -27.9076 -113.364 -8.61802 -145.756 68.221 TIMING: 410360 CPU: 1307.13, 0.00312/step Wall: 1307.13, 0.00312/step, 0.077688 hours remaining, 239.300781 MB of memory in use. ENERGY: 410360 4047.8482 20439.4208 14599.0020 246.3651 -203217.6621 2887.6942 110.6112 0.0000 52131.0927 -108755.6279 299.5981 -160886.7206 -108395.5291 299.0164 -239.5397 -213.5546 762305.1795 -6.4237 -6.5711 PRESSURE: 410400 146.551 125.799 -102.613 81.5544 -97.6705 -70.1078 -77.0235 -125.837 -36.6291 GPRESSURE: 410400 211.972 85.6899 -103.7 120.808 -103.004 -6.74406 -27.3473 -57.3698 -30.6952 PRESSAVG: 410400 1.14413 73.1702 -55.9004 24.4688 -69.6563 -112.152 -12.2599 -160.933 26.491 GPRESSAVG: 410400 2.47185 54.5972 -56.7261 31.5971 -70.9367 -113.8 -13.26 -166.563 26.446 TIMING: 410400 CPU: 1307.26, 0.0031402/step Wall: 1307.26, 0.0031402/step, 0.078156 hours remaining, 239.300781 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: 410400 3945.5878 20487.0389 14655.1317 232.6690 -202982.8290 3016.2381 113.0994 0.0000 51812.8273 -108720.2369 297.7690 -160533.0641 -108357.5067 298.6648 4.0837 26.0912 763939.9306 -14.0071 -14.0063 PRESSURE: 410440 -216.636 174.062 -73.0816 152.685 -62.2606 -56.8819 -89.3466 -67.9021 283.092 GPRESSURE: 410440 -144.051 127.469 -41.8414 205.6 -33.306 -87.0315 5.18322 -29.8974 258.563 PRESSAVG: 410440 136.387 7.36434 -14.7606 -26.5071 -20.3975 -38.6141 -5.27256 -80.7431 31.9806 GPRESSAVG: 410440 138.633 6.72605 -19.1273 -18.6984 -19.444 -35.6836 -13.4429 -80.5222 29.7162 TIMING: 410440 CPU: 1307.38, 0.00313006/step Wall: 1307.38, 0.00313006/step, 0.0778689 hours remaining, 239.300781 MB of memory in use. ENERGY: 410440 3966.1257 20392.1074 14625.6188 246.4713 -203311.6208 3319.4276 105.6218 0.0000 51848.1885 -108808.0598 297.9723 -160656.2483 -108446.0037 298.4679 1.3986 27.0688 764353.6242 49.3233 49.6352 PRESSURE: 410480 -85.4107 123.592 -195.906 138.456 57.0204 73.4781 -259.598 113.27 205.558 GPRESSURE: 410480 8.30085 116.137 -122.274 98.5229 38.9981 132.504 -244.781 161.564 213.081 PRESSAVG: 410480 16.5351 78.7374 12.4103 76.5941 -43.6275 -46.3413 -32.0317 -29.8466 -136.031 GPRESSAVG: 410480 14.7416 70.6344 14.9432 74.2607 -43.6016 -51.2553 -28.2617 -25.9312 -134.777 TIMING: 410480 CPU: 1307.51, 0.00314264/step Wall: 1307.51, 0.00314264/step, 0.078147 hours remaining, 239.300781 MB of memory in use. ENERGY: 410480 4010.6301 20484.1226 14602.2901 225.6218 -203082.2578 2999.7548 113.6916 0.0000 51777.7639 -108868.3828 297.5675 -160646.1467 -108516.9289 298.5923 59.0559 86.7932 764971.5525 -54.3745 -54.5456 PRESSURE: 410520 -3.2192 -28.9839 31.6473 -1.5991 -233.639 172.373 -81.3491 241.234 12.0505 GPRESSURE: 410520 -24.2041 -10.5793 52.2998 25.0217 -128.494 134.548 -3.73438 166.849 22.4152 PRESSAVG: 410520 34.8145 -45.2754 52.1786 -19.9319 3.2296 69.8565 -45.5184 127.074 63.0852 GPRESSAVG: 410520 34.4604 -28.2572 47.5373 -25.2983 -2.04164 75.9266 -44.2143 123.027 67.9191 TIMING: 410520 CPU: 1307.63, 0.00312874/step Wall: 1307.63, 0.00312874/step, 0.0777665 hours remaining, 239.300781 MB of memory in use. ENERGY: 410520 4042.8328 20512.0503 14587.0152 265.1302 -203315.9460 3126.0916 107.4091 0.0000 51869.8886 -108805.5282 298.0970 -160675.4168 -108444.1858 298.4707 -74.9358 -43.4276 764679.6507 33.7098 33.4459 PRESSURE: 410560 -211.191 -3.69333 63.4089 14.9997 79.7149 -230.084 34.2823 -123.578 129.908 GPRESSURE: 410560 -169.161 -69.972 135.409 130.629 13.6382 -214.598 -70.3812 -18.5554 226.375 PRESSAVG: 410560 66.1019 96.6787 34.5664 121.223 75.4161 49.3222 -42.7798 140.274 -0.388888 GPRESSAVG: 410560 62.4212 85.8235 43.2031 115.738 86.4741 43.6665 -41.3743 137.869 -7.07091 TIMING: 410560 CPU: 1307.76, 0.00314052/step Wall: 1307.76, 0.00314051/step, 0.0780243 hours remaining, 239.300781 MB of memory in use. ENERGY: 410560 3849.1247 20598.6785 14643.3957 224.2819 -202717.1174 2810.1593 108.0925 0.0000 51730.9522 -108752.4326 297.2985 -160483.3848 -108385.7030 298.5788 -0.5228 23.6173 763897.1084 47.0430 47.2748 PRESSURE: 410600 -49.4996 143.679 -9.6137 143.103 -294.575 202.072 55.6436 270.537 159.171 GPRESSURE: 410600 -13.7242 136.325 -8.1114 99.19 -320.638 217.558 114.868 190.442 228.75 PRESSAVG: 410600 84.5651 -31.3146 -19.7312 -21.0414 -75.4066 -21.2699 7.45012 75.1546 29.2478 GPRESSAVG: 410600 89.8753 -18.006 -22.0888 -6.13552 -80.0578 -23.3825 7.73083 74.8325 30.9782 TIMING: 410600 CPU: 1307.88, 0.00310898/step Wall: 1307.88, 0.00310898/step, 0.0772063 hours remaining, 239.300781 MB of memory in use. ENERGY: 410600 3936.6471 20473.6963 14591.3156 253.2132 -203016.4129 3006.0007 110.1475 0.0000 51989.8989 -108655.4935 298.7867 -160645.3924 -108294.1841 298.8197 -61.6348 -35.2039 764225.4752 12.8021 13.5986 PRESSURE: 410640 -179.612 -199.994 -263.194 -217.955 -83.3901 -111.363 -188.238 -97.2895 -182.632 GPRESSURE: 410640 -82.2314 -190.054 -198.127 -177.617 -15.1715 -92.6769 -36.1066 48.8288 -260.085 PRESSAVG: 410640 -89.2447 -11.4084 -108.242 -17.4641 13.9986 47.6502 -19.9462 97.8032 35.3722 GPRESSAVG: 410640 -90.9444 -26.281 -110.609 -32.3837 16.9474 50.847 -21.8669 107.474 34.7853 TIMING: 410640 CPU: 1308.01, 0.00315588/step Wall: 1308.01, 0.00315588/step, 0.078336 hours remaining, 239.300781 MB of memory in use. ENERGY: 410640 3938.0467 20692.8413 14538.7876 249.6987 -203041.7738 2990.7531 121.4808 0.0000 51831.4645 -108678.7012 297.8761 -160510.1657 -108328.2375 298.7089 -148.5447 -119.1626 764549.2687 -13.2913 -13.0706 PRESSURE: 410680 -262.648 -159.093 -24.8896 -221.321 -116.138 -33.3801 -19.4056 -93.887 -99.3085 GPRESSURE: 410680 -271.96 -125.395 -41.8064 -304.075 -135.3 46.1805 -62.3276 -180.513 -6.28499 PRESSAVG: 410680 25.4061 -154.797 -27.5273 -192.169 76.481 6.13998 5.51666 -29.7648 72.1411 GPRESSAVG: 410680 33.5958 -141.366 -24.2965 -190.607 67.702 8.32377 1.92215 -43.3224 72.4168 TIMING: 410680 CPU: 1308.14, 0.00313029/step Wall: 1308.14, 0.00313029/step, 0.0776659 hours remaining, 239.300781 MB of memory in use. ENERGY: 410680 3978.0601 20484.8234 14650.2200 241.8294 -202674.9009 2807.6539 125.0575 0.0000 51692.1790 -108695.0776 297.0757 -160387.2566 -108338.7618 298.6659 -159.3647 -137.8486 765209.7895 58.0094 57.9049 PRESSURE: 410720 -225.191 -38.4243 241.723 -141.844 165.086 1.86089 224.719 -61.672 -303.443 GPRESSURE: 410720 -152.837 -42.2402 308.607 -90.7914 140.356 -29.3912 206.126 -160.903 -274.034 PRESSAVG: 410720 -36.1559 -11.8269 77.2456 -104.8 61.4399 -85.564 71.3801 -149.482 -62.3132 GPRESSAVG: 410720 -40.129 -16.6099 73.0011 -103.861 66.5435 -81.0424 73.3624 -142.571 -63.5128 TIMING: 410720 CPU: 1308.26, 0.0031156/step Wall: 1308.26, 0.0031156/step, 0.0772669 hours remaining, 239.300781 MB of memory in use. ENERGY: 410720 3978.2172 20398.9088 14601.1757 244.9825 -202464.2496 2539.0457 112.5372 0.0000 51945.8209 -108643.5616 298.5333 -160589.3825 -108284.7976 297.8463 -121.1826 -95.5049 765143.7403 -12.3431 -12.3661 PRESSURE: 410760 112.791 102.343 -127.599 -36.7678 -35.0372 87.8867 -117.475 80.2376 401.068 GPRESSURE: 410760 165.152 82.1184 -144.426 -25.4561 -29.3203 -58.293 -55.5353 227.203 413.503 PRESSAVG: 410760 -56.911 62.0543 70.4936 -56.1652 56.1067 58.7469 63.2662 29.5073 15.3427 GPRESSAVG: 410760 -60.0531 64.8964 68.3059 -56.043 59.2916 61.2923 69.8805 37.4998 15.378 TIMING: 410760 CPU: 1308.38, 0.00311546/step Wall: 1308.38, 0.00311546/step, 0.0772287 hours remaining, 239.300781 MB of memory in use. ENERGY: 410760 3966.3572 20399.1470 14595.7824 255.1962 -203293.0072 3144.2160 108.7278 0.0000 52106.2579 -108717.3228 299.4554 -160823.5806 -108346.7487 299.0206 159.6073 183.1117 763687.7207 4.8461 4.8722 PRESSURE: 410800 -316.843 107.214 -52.0006 46.6092 -121.63 -47.8621 -12.1266 -71.6609 3.27791 GPRESSURE: 410800 -240.768 83.0458 -49.3343 60.3294 -125.766 -32.2142 35.3288 84.6801 9.58654 PRESSAVG: 410800 -109.089 103.556 -36.7175 -9.82144 79.7082 22.8825 -12.207 10.3115 19.8475 GPRESSAVG: 410800 -105.833 95.8564 -35.7894 -8.46257 76.6647 24.4489 -19.4164 -8.90008 19.5003 TIMING: 410800 CPU: 1308.51, 0.00310533/step Wall: 1308.51, 0.00310534/step, 0.0769433 hours remaining, 239.300781 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: 410800 3991.9329 20517.1198 14614.8618 242.8051 -203034.5453 2862.7582 116.2647 0.0000 52071.7140 -108617.0888 299.2569 -160688.8029 -108250.9113 298.8956 -145.0651 -118.9828 765234.0850 -3.1778 -3.2225 PRESSURE: 410840 152.539 30.5346 47.4437 75.973 -28.9209 193.353 163.764 187.942 86.1076 GPRESSURE: 410840 124.107 52.953 50.5648 6.58538 36.437 66.9413 -35.9464 103.18 105.009 PRESSAVG: 410840 -11.9765 38.2512 -81.3066 35.1065 43.2842 40.0608 -3.12181 37.9784 -2.7298 GPRESSAVG: 410840 -11.1819 49.6869 -85.9719 39.593 44.383 28.5177 9.10154 50.6039 -4.34332 TIMING: 410840 CPU: 1308.63, 0.00310354/step Wall: 1308.63, 0.00310354/step, 0.0768643 hours remaining, 239.300781 MB of memory in use. ENERGY: 410840 3952.0694 20406.9251 14573.2374 265.8661 -203252.8159 3215.3131 124.6124 0.0000 52099.1651 -108615.6273 299.4146 -160714.7924 -108251.7189 299.0325 69.9086 88.5177 764727.2377 9.5260 9.6193 PRESSURE: 410880 -76.4334 -148.206 -270.011 -63.1065 40.8872 117.034 -188.48 110.452 -571.122 GPRESSURE: 410880 48.9966 -93.834 -389.443 -21.347 74.3629 149.18 -74.8058 52.4841 -615.581 PRESSAVG: 410880 6.83943 -79.2589 -93.3227 -16.0577 6.46002 73.9754 26.5747 49.2006 -37.3258 GPRESSAVG: 410880 3.20966 -87.349 -94.0382 -20.259 2.62688 80.8914 19.1051 48.4817 -30.0626 TIMING: 410880 CPU: 1308.76, 0.0031227/step Wall: 1308.76, 0.0031227/step, 0.0773042 hours remaining, 239.300781 MB of memory in use. ENERGY: 410880 4007.3102 20340.3848 14535.4533 250.4081 -203058.1489 3122.1248 114.2609 0.0000 52070.7716 -108617.4351 299.2514 -160688.2067 -108257.4262 298.9279 -202.2229 -164.0740 765308.6466 -8.0088 -8.0754 PRESSURE: 410920 -107.939 -101.682 267.336 -3.59907 -213.403 -113.721 264.6 -196.074 -36.085 GPRESSURE: 410920 -139.397 -51.7939 159.257 -79.5157 -136.295 -129.272 433.931 -228.639 -7.30231 PRESSAVG: 410920 -79.4078 -107.084 45.023 -12.3138 58.8014 125.397 81.8946 88.5479 34.297 GPRESSAVG: 410920 -76.1445 -105.61 51.8045 -15.3629 58.1409 121.278 83.152 85.8058 32.6731 TIMING: 410920 CPU: 1308.88, 0.0031359/step Wall: 1308.88, 0.0031359/step, 0.0775962 hours remaining, 239.300781 MB of memory in use. ENERGY: 410920 4032.8970 20461.9299 14566.6136 233.5805 -203074.4780 2993.3623 103.3398 0.0000 52117.9413 -108564.8136 299.5225 -160682.7549 -108202.1893 299.1564 -119.1422 -94.3313 764944.3063 4.5635 4.8899 PRESSURE: 410960 10.7652 -328.299 57.982 -253.193 -447.319 149.839 13.4377 93.8579 -184.753 GPRESSURE: 410960 33.7904 -198.71 2.73269 -336.219 -400.4 269.781 -136.015 53.3909 -167.018 PRESSAVG: 410960 44.8354 -135.733 35.0031 -44.5844 10.6958 67.3241 5.53574 -8.9978 -43.0308 GPRESSAVG: 410960 41.0434 -133.496 22.0506 -39.3504 13.8988 69.6607 3.92535 -9.5373 -44.8848 TIMING: 410960 CPU: 1309.01, 0.00314429/step Wall: 1309.01, 0.00314429/step, 0.0777687 hours remaining, 239.300781 MB of memory in use. ENERGY: 410960 3974.6313 20425.4672 14526.4733 263.3686 -202944.9782 2903.5357 110.1891 0.0000 52209.8898 -108531.4230 300.0510 -160741.3128 -108167.0762 299.3317 -207.1023 -177.8760 763637.8572 4.1668 3.3525 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 411000 WRITING COORDINATES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART COORDINATES PRESSURE: 411000 25.2829 -9.53617 21.9926 29.3142 13.2031 -179.299 -1.19889 -222.835 114.236 GPRESSURE: 411000 132.461 -69.5869 89.4764 56.9831 42.1207 -272.973 -81.1101 -74.8723 57.6298 PRESSAVG: 411000 119.196 -62.0506 -122.327 -13.5254 -114.19 63.8382 -154.432 17.2051 -4.99668 GPRESSAVG: 411000 120.738 -74.1058 -102.173 -15.9378 -113.432 58.9217 -148.996 23.9902 -5.80868 TIMING: 411000 CPU: 1309.21, 0.00494581/step Wall: 1309.21, 0.00494581/step, 0.122271 hours remaining, 239.300781 MB of memory in use. ENERGY: 411000 3959.8930 20592.8026 14622.9462 243.1594 -202899.7579 2864.5970 106.3834 0.0000 51987.8619 -108522.1143 298.7750 -160509.9763 -108159.7857 299.6766 50.9075 77.4038 763677.2480 0.0031 0.4989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 411000 WRITING VELOCITIES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411040 268.734 9.11452 -231.317 45.4761 134.853 68.8391 -258.029 75.1858 205.507 GPRESSURE: 411040 168.013 -63.9139 -229.314 127.733 186.246 -12.1426 0.443876 199.01 343.697 PRESSAVG: 411040 116.405 -37.4201 -63.3391 -0.994109 42.5444 13.3281 -84.4828 3.24851 -46.565 GPRESSAVG: 411040 113.351 -29.6364 -66.3453 3.41394 42.7699 13.347 -93.2889 -0.708892 -45.6198 TIMING: 411040 CPU: 1309.38, 0.00422093/step Wall: 1309.38, 0.00422093/step, 0.104304 hours remaining, 239.300781 MB of memory in use. ENERGY: 411040 3924.9885 20532.2507 14597.4996 244.5236 -202783.8073 2824.7815 108.4295 0.0000 51937.3431 -108613.9906 298.4846 -160551.3338 -108250.8537 298.7947 203.0313 232.6519 763642.7786 37.4615 36.8336 PRESSURE: 411080 281.312 248.264 170.452 286.416 288.49 95.8264 93.9906 188.567 304.203 GPRESSURE: 411080 371.964 255.013 117.818 208.183 345.123 -46.2212 149.117 157.89 263.586 PRESSAVG: 411080 -72.5956 23.5497 -7.87877 63.4858 -50.7904 142.054 -58.5599 189.334 -35.2181 GPRESSAVG: 411080 -65.9129 21.3353 -11.363 64.8103 -58.9378 141.852 -53.7706 189.363 -33.735 TIMING: 411080 CPU: 1309.5, 0.00311648/step Wall: 1309.5, 0.00311648/step, 0.076977 hours remaining, 239.300781 MB of memory in use. ENERGY: 411080 3980.3793 20413.4142 14601.7207 255.6973 -202939.9799 2977.3282 112.7582 0.0000 51984.1872 -108614.4947 298.7538 -160598.6819 -108241.9023 298.4357 291.3349 326.8908 762486.5056 -52.8680 -52.8619 PRESSURE: 411120 103.674 -188.857 -145.739 -184.326 51.3996 -11.8761 -236.391 70.9112 181.286 GPRESSURE: 411120 141.022 -105.049 -110.824 -192.817 61.4935 -11.6264 -203.709 130.514 190.284 PRESSAVG: 411120 -16.6243 161.271 118.449 185.184 -100.48 -106.823 31.2893 -5.04404 -13.9527 GPRESSAVG: 411120 -19.3078 167.886 120.269 186.268 -96.2534 -111.278 47.5112 -6.18631 -16.6786 TIMING: 411120 CPU: 1309.63, 0.00312916/step Wall: 1309.63, 0.00312916/step, 0.0772555 hours remaining, 239.300781 MB of memory in use. ENERGY: 411120 3957.6195 20486.8557 14561.6186 243.9917 -202819.3124 2788.6118 113.5637 0.0000 52187.9896 -108479.0617 299.9251 -160667.0514 -108121.1203 298.8772 112.1200 130.9329 762807.2367 -43.6858 -44.0799 PRESSURE: 411160 -193.667 308.044 22.6087 267.632 -109.46 10.9238 11.046 18.0683 -163.696 GPRESSURE: 411160 -151.028 213.176 61.3175 236.532 -108.969 -19.8749 -43.8517 43.4647 -111.488 PRESSAVG: 411160 -45.7446 66.6141 14.9293 42.6196 21.6663 35.4892 -48.1354 78.7093 14.3596 GPRESSAVG: 411160 -47.2817 60.1282 18.0586 43.5513 25.9547 38.4523 -72.0478 85.3921 12.801 TIMING: 411160 CPU: 1309.75, 0.00314856/step Wall: 1309.75, 0.00314856/step, 0.0776996 hours remaining, 239.300781 MB of memory in use. ENERGY: 411160 3958.0220 20416.5553 14577.1104 257.3985 -202342.8470 2564.4142 107.5697 0.0000 51924.9536 -108536.8233 298.4134 -160461.7769 -108170.3403 298.7225 -155.6073 -123.8284 763709.2001 -3.2395 -2.8420 PRESSURE: 411200 -209.492 -126.557 -302.752 -160.49 56.892 -38.6452 -239.998 -59.5022 -303.267 GPRESSURE: 411200 -225.112 -128.349 -272.98 -150.331 116.798 -147.827 -192.728 -75.8159 -279.604 PRESSAVG: 411200 28.0366 68.7867 -152.272 25.5822 137.986 -37.3549 -125.832 -38.6733 -27.2623 GPRESSAVG: 411200 27.9809 69.8229 -157.732 17.008 135.893 -35.7788 -125.056 -44.6738 -23.1969 TIMING: 411200 CPU: 1309.88, 0.00312393/step Wall: 1309.88, 0.00312393/step, 0.0770569 hours remaining, 239.300781 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: 411200 3986.1905 20315.0749 14649.0613 234.4474 -202596.1138 2648.0519 103.5414 0.0000 52146.7297 -108513.0167 299.6880 -160659.7464 -108141.9797 299.3404 -151.9557 -129.3058 764024.7846 46.2534 46.8924 PRESSURE: 411240 -172.829 63.9854 -84.0585 57.952 -165.65 295.843 46.1732 274.98 -187.015 GPRESSURE: 411240 -90.2607 28.8135 -56.5937 4.1179 -123.851 237.818 95.9249 290.124 -228.038 PRESSAVG: 411240 37.7101 55.3471 -105.591 33.6319 -22.8846 77.7862 3.18603 49.2608 36.222 GPRESSAVG: 411240 35.5514 64.6361 -103.478 43.0229 -23.6083 84.1829 14.599 43.2763 36.6797 TIMING: 411240 CPU: 1310, 0.00311072/step Wall: 1310, 0.00311071/step, 0.0766964 hours remaining, 239.300781 MB of memory in use. ENERGY: 411240 4023.1180 20365.9972 14663.1719 260.7538 -202586.5895 2718.0996 123.5316 0.0000 52013.4712 -108418.4462 298.9221 -160431.9174 -108059.4610 299.7066 -175.1648 -147.3835 764127.3121 17.0159 16.2076 PRESSURE: 411280 -125.623 166.549 -416.565 213.567 -13.0766 -133.902 -245.853 -134.368 -318.854 GPRESSURE: 411280 -77.5993 146.085 -390.217 233.615 -13.0509 -161.04 -213.961 -102.116 -290.759 PRESSAVG: 411280 -127.643 13.3991 -208.57 40.1819 155.087 118.327 -65.9048 110.714 -37.5996 GPRESSAVG: 411280 -117.936 0.673896 -207.698 44.6085 157.02 120.766 -74.4284 111.205 -47.4134 TIMING: 411280 CPU: 1310.13, 0.00310722/step Wall: 1310.13, 0.00310722/step, 0.0765756 hours remaining, 239.300781 MB of memory in use. ENERGY: 411280 3910.2650 20462.3920 14541.6648 240.4312 -202441.0274 2612.5350 116.3787 0.0000 52095.0158 -108462.3450 299.3908 -160557.3607 -108102.4985 299.8183 -152.5180 -127.1362 764031.3671 -3.3852 -2.7763 PRESSURE: 411320 -21.4565 14.8466 29.8538 6.03237 -263.704 135.075 188.315 115.656 -94.9883 GPRESSURE: 411320 -55.0477 -31.9474 25.3819 35.6764 -199.091 192.373 191.599 91.109 -44.0791 PRESSAVG: 411320 -94.9923 16.4762 -180.897 40.5122 -10.4744 -47.3747 -17.3774 -63.0826 -14.7554 GPRESSAVG: 411320 -103.364 30.7623 -193.968 29.4079 -10.4613 -53.737 -11.5184 -58.0039 -7.5632 TIMING: 411320 CPU: 1310.25, 0.00310514/step Wall: 1310.25, 0.00310514/step, 0.0764899 hours remaining, 239.300781 MB of memory in use. ENERGY: 411320 4037.0885 20496.0330 14583.1589 230.3898 -202997.7920 2993.5215 123.4828 0.0000 52154.6601 -108379.4573 299.7335 -160534.1174 -108021.8427 299.5552 -126.7164 -99.4060 763829.4753 -40.0740 -40.4628 PRESSURE: 411360 -222.544 -103.829 -211.193 -98.01 -19.3815 -26.3187 -147.388 -91.9567 195.79 GPRESSURE: 411360 -150.236 -72.2373 -113.473 -48.9245 38.5681 -21.5792 -181.058 -98.1518 164.617 PRESSAVG: 411360 -101 64.1202 -203.718 56.2963 -31.55 135.428 -82.4011 94.0035 59.6091 GPRESSAVG: 411360 -97.0712 60.9202 -198.1 55.1685 -34.0328 135.342 -86.5154 81.7783 59.4177 TIMING: 411360 CPU: 1310.37, 0.00312621/step Wall: 1310.37, 0.0031262/step, 0.076974 hours remaining, 239.300781 MB of memory in use. ENERGY: 411360 4008.4063 20461.5450 14568.4928 268.1905 -202628.4043 2756.0927 119.6189 0.0000 52093.8027 -108352.2554 299.3838 -160446.0581 -107996.1641 299.6816 -15.3785 17.6497 763703.2439 -24.3137 -23.8954 PRESSURE: 411400 -293.948 82.8264 -205.874 64.7792 -146.777 288.778 -215.181 235.265 -405.469 GPRESSURE: 411400 -319.041 -0.729047 -105.298 92.6542 -112.486 280.532 -304.68 269.594 -331.966 PRESSAVG: 411400 -19.314 13.0414 -164.823 5.70761 103.842 102.932 -145.735 34.1665 -56.3856 GPRESSAVG: 411400 -23.569 15.1673 -161.609 9.31261 107.492 99.1397 -140.458 53.6777 -57.7977 TIMING: 411400 CPU: 1310.5, 0.00310349/step Wall: 1310.5, 0.00310349/step, 0.0763804 hours remaining, 239.300781 MB of memory in use. ENERGY: 411400 4043.4097 20425.9491 14620.7548 244.5794 -202612.9607 2773.2767 115.3284 0.0000 52191.0268 -108198.6356 299.9425 -160389.6625 -107825.3809 299.9704 -282.0646 -254.4976 763664.2306 9.3808 8.7085 PRESSURE: 411440 -250.727 -82.9174 -321.495 -86.9167 -73.6445 -74.9608 -342.75 -37.0771 52.114 GPRESSURE: 411440 -210.144 -136.877 -223.46 -95.785 -66.5913 -95.3798 -238.263 -127.453 114.04 PRESSAVG: 411440 -130.687 -29.3888 -7.76715 -37.2864 109.843 89.1166 -18.1352 93.7761 2.18916 GPRESSAVG: 411440 -130.063 -31.4637 -0.471244 -39.8722 109.194 87.5024 -19.9887 87.5737 1.45976 TIMING: 411440 CPU: 1310.62, 0.00313053/step Wall: 1310.62, 0.00313053/step, 0.077011 hours remaining, 239.300781 MB of memory in use. ENERGY: 411440 4012.1026 20401.2432 14643.1102 260.4391 -202821.9440 2863.1211 113.9910 0.0000 52273.0406 -108254.8962 300.4139 -160527.9368 -107899.6553 300.0997 -90.7526 -54.2315 764166.2213 -6.2181 -6.4698 PRESSURE: 411480 -585.112 -80.7572 68.5847 -59.8272 -299.906 -76.4686 2.03971 -44.3943 358.518 GPRESSURE: 411480 -505.517 -102.46 98.7759 -89.6375 -258.273 66.1294 83.2796 -66.502 326.734 PRESSAVG: 411480 -63.6317 22.3845 15.6353 30.519 122.801 -62.7816 -32.0628 -11.2832 13.3727 GPRESSAVG: 411480 -54.2719 26.2493 7.31623 29.2584 121.281 -56.8625 -31.8319 -9.99251 6.31299 TIMING: 411480 CPU: 1310.75, 0.00309665/step Wall: 1310.75, 0.00309665/step, 0.0761433 hours remaining, 239.300781 MB of memory in use. ENERGY: 411480 3995.3404 20443.0289 14622.5195 226.5177 -202432.8703 2520.0930 117.3214 0.0000 52135.5970 -108372.4524 299.6240 -160508.0494 -108019.2486 299.9526 -175.5002 -145.6853 764682.7737 24.1805 24.4407 PRESSURE: 411520 -253.241 -230.593 -49.5821 -186.204 -372.776 -135.206 -111.076 -82.0789 303.876 GPRESSURE: 411520 -275.515 -230.639 10.1481 -158.219 -342.597 -179.132 -189.197 -17.4447 376.043 PRESSAVG: 411520 -185.954 -82.9306 131.608 -45.6326 89.3654 58.7909 63.56 105.059 -15.3712 GPRESSAVG: 411520 -199.529 -93.9554 137.255 -53.0106 88.7465 54.6099 55.26 92.7198 -2.25321 TIMING: 411520 CPU: 1310.87, 0.00311275/step Wall: 1310.87, 0.00311275/step, 0.0765044 hours remaining, 239.300781 MB of memory in use. ENERGY: 411520 4070.8363 20315.0750 14608.9812 264.6822 -203025.3042 3040.4606 109.2064 0.0000 52211.7182 -108404.3442 300.0615 -160616.0624 -108047.8672 299.3427 -107.3802 -80.6895 764200.6015 -37.3199 -37.6785 PRESSURE: 411560 91.0323 -47.0891 70.0019 -61.6484 -1.03791 181.861 13.2276 183.46 -82.3743 GPRESSURE: 411560 125.916 -173.313 104.745 -48.0562 67.2171 165.119 153.299 302.177 -96.9862 PRESSAVG: 411560 -105.974 -92.9084 117.488 -75.2068 23.385 -40.4926 59.4973 -8.76634 51.0405 GPRESSAVG: 411560 -95.5311 -88.8361 110.289 -68.5658 18.7647 -37.2346 66.1719 1.05385 46.5721 TIMING: 411560 CPU: 1311, 0.00310631/step Wall: 1311, 0.00310631/step, 0.0763117 hours remaining, 239.300781 MB of memory in use. ENERGY: 411560 4001.4126 20271.2805 14634.6119 242.9439 -202975.0858 2972.6549 106.3285 0.0000 52287.9237 -108457.9299 300.4994 -160745.8536 -108091.1990 300.3217 2.5400 32.0491 764963.2162 -10.5160 -10.0647 PRESSURE: 411600 79.0687 92.5956 235.678 46.6237 -145.199 -56.5312 208.261 -80.5554 -378.849 GPRESSURE: 411600 207.808 31.4044 230.493 126.428 -153.357 -62.6531 160.983 -168.863 -415.818 PRESSAVG: 411600 -41.858 14.7058 71.286 -23.0732 -10.1204 6.43695 27.5561 0.592755 12.7401 GPRESSAVG: 411600 -46.3382 10.5605 76.1209 -20.6237 -10.2993 9.29672 13.6317 9.25429 16.9456 TIMING: 411600 CPU: 1311.12, 0.00314924/step Wall: 1311.12, 0.00314923/step, 0.0773312 hours remaining, 239.300781 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: 411600 4009.3015 20491.5785 14599.6157 243.8516 -202577.5281 2744.4664 105.0242 0.0000 51847.1323 -108536.5580 297.9662 -160383.6902 -108172.0835 299.3605 -148.3263 -120.4556 764570.4171 -13.0795 -13.2306 PRESSURE: 411640 -58.945 330.304 -226.933 230.762 -124.073 -85.9846 -143.798 -192.388 -485.295 GPRESSURE: 411640 -133.599 334.856 -216.582 103.652 56.9561 -26.2162 -86.6773 -138.106 -508.86 PRESSAVG: 411640 -27.3298 106.612 -27.2 34.3693 23.8055 -0.232511 2.33854 -66.6275 -101.024 GPRESSAVG: 411640 -33.6265 117.858 -32.3186 34.4589 31.1788 -4.2481 20.6986 -77.2878 -103.465 TIMING: 411640 CPU: 1311.25, 0.00312587/step Wall: 1311.25, 0.00312587/step, 0.0767228 hours remaining, 239.300781 MB of memory in use. ENERGY: 411640 3985.8084 20278.6032 14683.6172 263.4634 -202560.9989 2715.4985 112.0360 0.0000 52075.5283 -108446.4437 299.2788 -160521.9720 -108072.8123 299.2761 -222.7712 -195.1678 764160.2508 -34.8496 -35.3043 PRESSURE: 411680 54.0979 -344.852 -208.951 -449.041 401.341 63.0026 -67.9406 -42.9183 -26.138 GPRESSURE: 411680 122.602 -280.861 -242.913 -390.27 390.24 -3.64523 -147.82 -20.2124 -5.19407 PRESSAVG: 411680 -29.1771 42.4029 -59.2208 -61.368 34.7592 -100.537 68.0428 -228.616 40.7842 GPRESSAVG: 411680 -27.8881 37.6369 -51.8456 -58.8562 30.0266 -97.4674 59.5904 -229.279 46.5467 TIMING: 411680 CPU: 1311.37, 0.00313122/step Wall: 1311.37, 0.00313122/step, 0.0768193 hours remaining, 239.300781 MB of memory in use. ENERGY: 411680 4051.3909 20253.6898 14679.6921 253.7630 -202732.1599 2966.0379 112.3445 0.0000 51999.2524 -108415.9894 298.8404 -160415.2418 -108046.6552 298.6424 143.1004 169.2159 762932.1889 15.4554 16.2284 PRESSURE: 411720 69.4699 275.14 -245.239 204.075 -94.9023 30.9267 -161.847 -30.6098 -147.792 GPRESSURE: 411720 166.19 159.747 -224.376 134.352 -165.014 90.161 -138.074 13.6706 -88.5677 PRESSAVG: 411720 40.0953 6.33576 -160.956 -83.4146 65.9833 -40.7096 -46.1031 -129.046 -54.7195 GPRESSAVG: 411720 48.5337 12.956 -166.038 -88.1067 58.9829 -48.1384 -49.1 -117.982 -55.3855 TIMING: 411720 CPU: 1311.5, 0.00312582/step Wall: 1311.5, 0.00312582/step, 0.0766521 hours remaining, 239.300781 MB of memory in use. ENERGY: 411720 4083.8053 20556.6941 14645.9261 265.6202 -203158.6336 3101.8600 112.0359 0.0000 52117.9392 -108274.7528 299.5225 -160392.6920 -107921.5887 299.3583 -57.7414 -29.1305 762599.7458 17.1197 17.3770 PRESSURE: 411760 221.621 -163.648 100.122 -175.717 119.774 70.3148 157.737 8.57475 -8.41734 GPRESSURE: 411760 232.66 -103.542 114.788 -73.8427 79.743 36.7173 141.062 -5.64609 103.02 PRESSAVG: 411760 23.5009 35.8289 -109.031 -7.11265 -78.1611 21.3246 -48.0579 -31.2451 21.3319 GPRESSAVG: 411760 18.8066 16.8738 -113.792 14.9749 -73.3027 29.7851 -40.4336 -35.2933 21.1921 TIMING: 411760 CPU: 1311.62, 0.00314873/step Wall: 1311.62, 0.00314873/step, 0.0771788 hours remaining, 239.300781 MB of memory in use. ENERGY: 411760 3917.5961 20529.2879 14589.8249 244.2287 -202904.6367 2974.3068 106.4172 0.0000 52236.9633 -108306.0118 300.2065 -160542.9751 -107942.4420 299.8651 110.9927 138.4744 762453.2254 -11.1094 -11.1013 PRESSURE: 411800 -403.973 3.17588 -3.50733 10.9445 -182.606 6.73084 12.7278 -19.0187 -203.892 GPRESSURE: 411800 -369.312 -86.3583 17.2389 -11.0884 -154.953 19.8537 28.5153 -10.8008 -187.349 PRESSAVG: 411800 114.532 -32.6438 -56.2131 -34.095 -82.3509 65.8714 -13.4549 8.0612 11.7299 GPRESSAVG: 411800 116.612 -25.1027 -44.2005 -60.6591 -80.4316 64.5071 -22.1043 -7.98682 6.03791 TIMING: 411800 CPU: 1311.75, 0.00311979/step Wall: 1311.75, 0.00311979/step, 0.0764349 hours remaining, 239.300781 MB of memory in use. ENERGY: 411800 3983.0249 20540.3253 14594.0498 213.2179 -202500.8634 2682.5495 114.3014 0.0000 52191.7060 -108181.6886 299.9465 -160373.3946 -107810.5624 300.3062 -263.4904 -237.2044 763140.3883 14.6369 14.0729 PRESSURE: 411840 -133.216 -195.591 123.401 -147.006 -58.1051 -25.5127 140.255 13.6937 142.346 GPRESSURE: 411840 -69.9008 -51.7236 79.062 -68.4021 -12.7429 -18.2831 65.1041 -24.8277 105.87 PRESSAVG: 411840 71.409 44.8904 1.39803 73.3191 7.63079 -86.8808 7.52568 -71.244 2.22707 GPRESSAVG: 411840 72.0537 48.6203 -3.95039 83.334 10.75 -90.7021 9.66972 -52.7895 -1.07405 TIMING: 411840 CPU: 1311.87, 0.00310175/step Wall: 1311.87, 0.00310176/step, 0.0759585 hours remaining, 239.300781 MB of memory in use. ENERGY: 411840 4022.2912 20528.7246 14624.7580 257.3537 -202497.7459 2723.6988 115.5144 0.0000 52120.6178 -108104.7873 299.5379 -160225.4051 -107738.0416 300.1115 -16.3249 7.7420 762275.1251 27.0890 27.2432 PRESSURE: 411880 84.9275 -105.173 -94.2596 -55.1902 -299.956 -248.936 -117.906 -216.788 -188.848 GPRESSURE: 411880 71.1536 -184.991 -109.745 -192.878 -209.975 -270.367 -115.89 -176.638 -161.397 PRESSAVG: 411880 84.6003 -136.726 -3.89892 -78.3865 -64.1293 -31.9937 -5.49971 8.48084 25.4504 GPRESSAVG: 411880 76.7086 -130.771 -1.479 -88.9838 -63.1564 -32.5576 -4.50925 6.4616 32.115 TIMING: 411880 CPU: 1312, 0.00312255/step Wall: 1312, 0.00312255/step, 0.076433 hours remaining, 239.300781 MB of memory in use. ENERGY: 411880 4004.3794 20588.2972 14624.5078 241.4923 -202886.5201 2913.8433 111.0533 0.0000 52333.8778 -108069.0691 300.7635 -160402.9469 -107705.0742 299.9224 -134.6255 -100.0726 764006.7328 15.3071 15.2224 PRESSURE: 411920 111.144 -8.13679 5.31008 13.288 -358.822 40.9084 -27.0116 94.5811 -131.298 GPRESSURE: 411920 100.993 -28.5734 -10.2072 190.042 -315.68 -24.8863 -90.8502 182.03 -91.2805 PRESSAVG: 411920 -26.3614 72.2328 -40.1966 102.03 -40.4361 -52.7804 -72.9596 -7.8695 10.9314 GPRESSAVG: 411920 -19.9312 63.8788 -49.5228 110.75 -46.213 -50.0069 -60.6909 -20.2271 8.90266 TIMING: 411920 CPU: 1312.12, 0.00313459/step Wall: 1312.12, 0.00313459/step, 0.0766929 hours remaining, 239.300781 MB of memory in use. ENERGY: 411920 3976.7321 20430.7952 14573.4029 271.9858 -202770.2288 2708.2112 111.4661 0.0000 52601.4133 -108096.2221 302.3010 -160697.6355 -107730.9308 300.3214 -126.3254 -101.9891 764477.1821 -18.6220 -19.0805 PRESSURE: 411960 -287.181 45.0576 -200.917 15.0331 -275.402 -159.315 -232.372 -189.793 -146.307 GPRESSURE: 411960 -180.092 60.7794 -214.01 -124.133 -250.432 -80.0703 -241.09 -113.142 -193.497 PRESSAVG: 411960 78.2195 21.3202 -45.7846 13.5383 -107.191 -102.291 -76.5845 -80.0622 15.5312 GPRESSAVG: 411960 76.4291 15.9052 -41.0313 23.1342 -103.727 -102.191 -85.4389 -74.0158 15.2042 TIMING: 411960 CPU: 1312.25, 0.00311372/step Wall: 1312.25, 0.00311372/step, 0.0761479 hours remaining, 239.300781 MB of memory in use. ENERGY: 411960 3967.3455 20468.5846 14612.7688 261.6165 -202517.8750 2593.2392 111.6185 0.0000 52471.7917 -108030.9102 301.5561 -160502.7019 -107664.7403 300.4199 -236.2970 -208.0069 765416.0991 -4.4801 -4.0312 PRESSURE: 412000 105.757 -92.3088 -121.925 -142.568 -416.212 -6.16725 -175.565 -118.703 -43.2421 GPRESSURE: 412000 156.043 27.0029 -62.5499 -142.981 -396.23 -38.4146 -122.371 -114.982 -43.1286 PRESSAVG: 412000 50.8994 32.9664 4.09744 -12.7812 -47.2002 48.4026 -35.038 -38.4116 33.9664 GPRESSAVG: 412000 53.7052 51.2494 3.86159 -28.2536 -51.053 36.949 -37.3883 -29.0931 33.9044 TIMING: 412000 CPU: 1312.37, 0.00316146/step Wall: 1312.37, 0.00316146/step, 0.0772802 hours remaining, 239.300781 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: 412000 4017.3584 20519.9868 14600.6906 255.0346 -202868.4358 2941.5078 121.0597 0.0000 52335.6534 -108077.1443 300.7737 -160412.7978 -107711.2125 300.5687 -117.8991 -94.4385 764655.2015 12.5552 12.1855 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 -201.733 -30.9212 148.305 -92.0636 -9.60836 78.2255 116.054 -59.3383 -120.404 GPRESSURE: 412040 -189.355 -49.843 144.702 -14.8619 33.6167 76.6676 -39.0957 28.3117 -86.0428 PRESSAVG: 412040 124.77 6.83882 64.3384 -43.6866 -45.9617 115.295 16.0477 -10.5817 4.27483 GPRESSAVG: 412040 120.987 -11.8107 65.5493 -27.3512 -41.3311 130.71 16.4375 -24.182 4.15639 TIMING: 412040 CPU: 1312.59, 0.00545289/step Wall: 1312.59, 0.00545289/step, 0.133232 hours remaining, 239.300781 MB of memory in use. ENERGY: 412040 4086.7572 20550.3628 14571.5068 236.1758 -203002.5312 2972.4649 115.9706 0.0000 52383.7065 -108085.5865 301.0499 -160469.2930 -107715.5028 300.5548 -110.5817 -80.5937 764862.1450 27.6942 27.9376 PRESSURE: 412080 -108.547 79.5083 60.2316 25.326 30.4209 74.4996 9.43936 -33.9235 97.2138 GPRESSURE: 412080 -54.3681 5.15194 31.9612 58.5017 60.0059 -6.70597 127.108 -20.1367 97.4519 PRESSAVG: 412080 -57.6338 60.4928 -13.144 -1.92827 42.6109 110.152 -53.414 -6.26197 -30.0528 GPRESSAVG: 412080 -50.2711 67.8303 -18.7975 -25.6128 34.6552 108.252 -41.4195 1.70877 -30.3797 TIMING: 412080 CPU: 1312.72, 0.00309656/step Wall: 1312.72, 0.00309656/step, 0.0756249 hours remaining, 239.300781 MB of memory in use. ENERGY: 412080 3924.5637 20433.6870 14607.5409 272.0240 -202680.7959 2927.7747 114.7409 0.0000 52187.0266 -108213.4381 299.9196 -160400.4647 -107859.7708 300.2925 6.3626 34.3632 764539.9657 -15.0252 -15.3318 PRESSURE: 412120 169.696 -38.1714 93.0161 -78.6876 88.8882 -93.0965 42.6719 -157.43 355.552 GPRESSURE: 412120 171.923 26.0795 51.0537 63.7902 141.438 -54.7608 34.5874 -83.7778 394.462 PRESSAVG: 412120 -35.5761 35.2658 34.5109 -10.3148 97.9132 53.1047 -24.3742 -31.6692 0.38388 GPRESSAVG: 412120 -40.6191 36.6217 48.5065 10.0139 101.281 50.9476 -42.0977 -30.4148 0.864137 TIMING: 412120 CPU: 1312.84, 0.00312578/step Wall: 1312.84, 0.00312578/step, 0.0763036 hours remaining, 239.300781 MB of memory in use. ENERGY: 412120 3968.2116 20568.2957 14550.9962 239.1101 -202892.4454 3067.4278 119.3895 0.0000 52170.6221 -108208.3923 299.8253 -160379.0144 -107835.6016 299.8529 204.7120 235.9408 764340.1796 20.9070 20.5087 PRESSURE: 412160 -57.4803 138.422 -34.6222 128.054 160.193 85.4561 -9.49671 16.0709 60.1561 GPRESSURE: 412160 58.0959 9.38384 4.13481 137.609 159.935 18.5692 17.2981 28.0062 12.6754 PRESSAVG: 412160 -102.56 40.6377 -13.055 24.808 74.7167 -34.8771 -24.173 -106.939 -45.1994 GPRESSAVG: 412160 -97.3172 38.7941 -11.5951 13.9877 75.5805 -34.5859 -24.0993 -115.694 -50.0157 TIMING: 412160 CPU: 1312.97, 0.00310925/step Wall: 1312.97, 0.00310925/step, 0.0758657 hours remaining, 239.300781 MB of memory in use. ENERGY: 412160 3956.4702 20737.2510 14523.0058 278.7731 -202841.6903 2943.9795 123.3794 0.0000 52146.0649 -108132.7663 299.6842 -160278.8312 -107771.5983 299.6804 54.2897 76.9022 764905.3832 -24.3475 -23.9175 PRESSURE: 412200 127.907 100.776 22.9211 92.7365 -310.589 60.1733 119.749 15.4784 15.8359 GPRESSURE: 412200 152.178 69.6199 130.906 16.8568 -340.547 -5.50595 145.584 40.3375 108.315 PRESSAVG: 412200 73.182 -6.32526 -10.9379 -21.7268 -113.912 21.3352 58.5074 -26.3794 -15.6464 GPRESSAVG: 412200 69.041 -5.12903 -16.0606 -14.0442 -107.045 26.0413 70.0847 -24.2682 -18.5332 TIMING: 412200 CPU: 1313.09, 0.00310239/step Wall: 1313.09, 0.00310239/step, 0.0756639 hours remaining, 239.300781 MB of memory in use. ENERGY: 412200 3953.2537 20580.9195 14623.7020 233.5215 -202734.7187 2789.9493 109.3250 0.0000 52163.6588 -108280.3889 299.7853 -160444.0477 -107922.3836 300.1337 -55.6153 -26.6847 764548.5946 -18.7921 -18.8458 PRESSURE: 412240 -275.287 -126.738 -88.5351 -95.3516 -101.438 -57.4607 -21.6068 -72.2469 -115.211 GPRESSURE: 412240 -229.634 -211.861 -135.92 -18.8299 -12.509 -2.98268 83.4193 -4.79876 -153.096 PRESSAVG: 412240 55.0941 -16.0799 -5.58565 -3.49264 -3.3366 45.6048 74.0413 11.5633 -23.3886 GPRESSAVG: 412240 58.435 -19.6513 -10.8783 -7.28698 -11.3115 41.4319 65.2905 15.9621 -19.6216 TIMING: 412240 CPU: 1313.21, 0.00309489/step Wall: 1313.21, 0.00309489/step, 0.0754465 hours remaining, 239.300781 MB of memory in use. ENERGY: 412240 4002.0597 20609.0637 14622.6611 236.4575 -202939.7668 2884.6764 118.7761 0.0000 52148.3841 -108317.6881 299.6975 -160466.0722 -107955.2982 299.7684 -163.9790 -131.7461 764798.5305 9.4563 9.1673 PRESSURE: 412280 34.4447 7.034 -80.1492 103.179 -467.384 304.507 -8.72984 221.799 -370.115 GPRESSURE: 412280 97.3427 33.1649 -94.874 98.8213 -506.434 286.491 -64.7998 58.3181 -329.299 PRESSAVG: 412280 0.940637 -132.357 -83.6123 -69.8936 -116.932 -11.2465 -16.3171 -54.897 -10.3877 GPRESSAVG: 412280 -3.74248 -131.481 -84.1227 -62.3251 -117.336 -16.591 -7.37395 -55.5033 -5.47137 TIMING: 412280 CPU: 1313.34, 0.00311156/step Wall: 1313.34, 0.00311156/step, 0.0758183 hours remaining, 239.300781 MB of memory in use. ENERGY: 412280 3940.6586 20599.0377 14650.2700 242.1693 -202823.2047 2995.0145 115.2593 0.0000 52003.0859 -108277.7093 298.8624 -160280.7952 -107913.1617 300.1208 -267.6849 -246.1299 765815.4622 -42.1265 -42.1833 LDB: ============= START OF LOAD BALANCING ============== 1326.53 LDB: ============== END OF LOAD BALANCING =============== 1326.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1326.54 PRESSURE: 412320 -172.476 -155.816 -68.5155 -63.4746 -76.3398 -325.202 44.7689 -408.258 256.045 GPRESSURE: 412320 -185.598 -136.225 -47.538 -21.2518 78.7828 -205.45 -36.6119 -362.574 173.961 PRESSAVG: 412320 44.6262 -40.4363 -131.597 56.7331 -105.508 46.0668 -29.7698 -44.4327 52.8058 GPRESSAVG: 412320 45.0142 -45.7829 -134.653 49.8185 -102.466 54.5899 -31.4993 -51.4708 49.4931 TIMING: 412320 CPU: 1313.46, 0.00316088/step Wall: 1313.46, 0.00316088/step, 0.0769851 hours remaining, 240.441406 MB of memory in use. ENERGY: 412320 3970.1837 20390.3782 14583.3644 240.5892 -203112.8082 3054.1551 118.7426 0.0000 52485.4494 -108269.9458 301.6346 -160755.3952 -107894.6128 299.2394 2.4096 22.3817 764155.4328 -2.6920 -2.6529 PRESSURE: 412360 128.564 -282.807 -212.263 -229.479 301.043 36.7711 -118.494 -71.1622 -0.408418 GPRESSURE: 412360 149.152 -266.766 -222.838 -248.121 277.597 32.109 -172.946 -79.9758 85.3792 PRESSAVG: 412360 -11.7244 -94.0455 -29.1355 -18.4352 86.1666 17.5832 73.6731 -88.7778 -13.4237 GPRESSAVG: 412360 -5.58077 -94.5548 -27.5382 -20.6835 83.9884 16.6685 66.2091 -90.4098 -15.8786 TIMING: 412360 CPU: 1313.59, 0.0031326/step Wall: 1313.59, 0.0031326/step, 0.0762614 hours remaining, 240.441406 MB of memory in use. ENERGY: 412360 4065.4176 20504.9108 14546.6361 266.4966 -202851.8460 2944.6275 135.3543 0.0000 52095.6427 -108292.7603 299.3944 -160388.4030 -107929.8823 299.6262 143.0663 170.7094 764815.4000 20.3395 20.8430 LDB: ============= START OF LOAD BALANCING ============== 1326.85 LDB: Largest compute 7006 load 0.028996 is 14.8% of average load 0.196135 LDB: Average compute 0.004382 is 2.2% of average load 0.196135 LDB: TIME 1326.85 LOAD: AVG 0.196135 MAX 0.215112 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.441 MB LDB: TIME 1326.85 LOAD: AVG 0.196135 MAX 0.215112 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.52 MB LDB: TIME 1326.85 LOAD: AVG 0.196135 MAX 0.215112 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.52 MB LDB: ============== END OF LOAD BALANCING =============== 1326.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1326.86 PRESSURE: 412400 -256.549 95.0859 102.024 99.0859 -77.2018 -142.738 126.919 -210.84 65.234 GPRESSURE: 412400 -109.282 182.12 83.7372 45.952 -61.991 -143.362 13.5715 -148.177 -2.79133 PRESSAVG: 412400 -112.816 -89.0874 -95.0292 -60.377 -59.2816 -16.1908 -30.9585 -102.175 12.0154 GPRESSAVG: 412400 -115.871 -69.4764 -91.0111 -66.8598 -60.6741 -21.8193 -29.582 -102.891 15.5446 TIMING: 412400 CPU: 1313.72, 0.00337626/step Wall: 1313.72, 0.00337625/step, 0.0821555 hours remaining, 239.164062 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: 412400 4012.9694 20436.6263 14583.9543 242.8181 -202468.2020 2719.9539 122.3334 0.0000 52032.3165 -108317.2300 299.0304 -160349.5465 -107947.8926 299.2965 -89.5056 -58.0214 765635.7571 -53.3606 -53.6667 PRESSURE: 412440 -309.978 29.8993 -5.60573 60.7787 -268.323 -145.379 -64.7329 -103.134 -98.562 GPRESSURE: 412440 -277.231 -38.9725 24.907 134.728 -279.055 -83.228 -36.4806 -187.3 -46.5011 PRESSAVG: 412440 1.54256 4.58046 -28.5287 15.4026 65.9685 -67.6769 -42.3547 -92.1804 28.6664 GPRESSAVG: 412440 -0.355262 0.651239 -31.4731 20.4939 66.4554 -69.2756 -30.3838 -76.2633 29.4658 TIMING: 412440 CPU: 1313.85, 0.00311588/step Wall: 1313.85, 0.00311589/step, 0.0757853 hours remaining, 239.367188 MB of memory in use. ENERGY: 412440 4070.6820 20449.5243 14582.5055 259.2688 -202791.3951 2868.3483 123.1884 0.0000 52184.1293 -108253.7485 299.9029 -160437.8778 -107890.4074 299.5288 -225.6210 -200.9292 765450.7160 32.0591 31.8553 PRESSURE: 412480 -31.5828 18.8806 187.339 24.0699 -19.4887 -328.846 87.4758 -149.393 -148.641 GPRESSURE: 412480 -37.3726 -0.751319 155.936 -143.128 79.908 -321.772 224.767 -175.448 -172.714 PRESSAVG: 412480 -68.6874 55.4534 105.612 75.6456 31.8679 -17.0605 15.4735 98.3277 -2.08161 GPRESSAVG: 412480 -73.2162 44.0439 110.157 67.0236 39.3526 -13.1411 11.2898 97.2265 -6.65906 TIMING: 412480 CPU: 1313.97, 0.00314314/step Wall: 1313.97, 0.00314314/step, 0.0764132 hours remaining, 239.367188 MB of memory in use. ENERGY: 412480 3996.0382 20804.7122 14575.2024 235.1308 -202980.3348 2950.5298 118.2714 0.0000 52135.5196 -108164.9303 299.6235 -160300.4499 -107813.9370 300.3510 -66.5710 -43.3930 765475.5232 -12.9670 -13.5075 PRESSURE: 412520 73.1213 179.126 162.808 185.206 35.3675 -41.2864 60.6534 148.484 -183.254 GPRESSURE: 412520 189.975 238.802 140.123 255.593 -22.0204 -73.8283 5.41095 188.145 -157.292 PRESSAVG: 412520 14.5267 63.5296 70.067 66.6828 -21.2082 -66.1159 -39.1738 138.52 12.3863 GPRESSAVG: 412520 20.3303 69.8637 60.159 79.6308 -26.8832 -76.1509 -45.126 132.317 13.4848 TIMING: 412520 CPU: 1314.1, 0.00315323/step Wall: 1314.1, 0.00315323/step, 0.0766235 hours remaining, 239.367188 MB of memory in use. ENERGY: 412520 3974.4702 20644.2122 14593.6918 271.2909 -202938.7481 2918.7254 122.3868 0.0000 52165.0884 -108248.8824 299.7935 -160413.9708 -107892.7550 300.2508 -24.9217 3.5543 765152.8107 1.9016 2.3106 PRESSURE: 412560 96.9319 -59.5927 77.7427 -43.9243 -31.492 -125.697 61.551 -21.5997 -70.1122 GPRESSURE: 412560 28.534 -120.543 80.4059 -149.983 -2.63338 -209.048 143.869 22.5256 50.9904 PRESSAVG: 412560 27.5426 -5.62769 64.5744 8.1958 -77.6364 -42.3155 6.50741 100.274 -42.2754 GPRESSAVG: 412560 26.6652 -4.66114 58.5368 1.32141 -76.8265 -31.4986 20.4619 99.0471 -43.2745 TIMING: 412560 CPU: 1314.23, 0.00312755/step Wall: 1314.23, 0.00312755/step, 0.0759647 hours remaining, 239.367188 MB of memory in use. ENERGY: 412560 4043.7419 20523.1539 14593.7823 249.8590 -203074.3585 3271.2864 120.0140 0.0000 52026.8282 -108245.6929 298.9989 -160272.5210 -107885.0295 299.7492 -1.5574 25.6303 764760.7198 -30.7897 -31.1453 PRESSURE: 412600 415.655 -41.7697 44.8769 -23.1761 -70.9286 64.4772 102.61 74.0869 524.661 GPRESSURE: 412600 492.665 -127.931 -33.2898 -22.1668 -46.1892 78.6382 159.998 147.079 510.425 PRESSAVG: 412600 59.2397 -73.0015 33.3536 -55.3436 -22.2006 -17.6247 54.8107 34.3849 67.8935 GPRESSAVG: 412600 62.3203 -62.7508 38.073 -62.744 -22.4749 -17.9802 39.5863 35.7633 65.2355 TIMING: 412600 CPU: 1314.35, 0.00311411/step Wall: 1314.35, 0.00311411/step, 0.0756037 hours remaining, 239.367188 MB of memory in use. ENERGY: 412600 4024.2108 20604.1095 14622.5385 264.7743 -203338.2578 3294.4907 110.4973 0.0000 51944.8745 -108472.7622 298.5279 -160417.6367 -108113.8829 299.4519 289.7957 318.9670 764087.4761 34.9776 35.0270 PRESSURE: 412640 334.243 -120.243 129.494 -116.615 88.794 -110.817 269.213 -167.914 -240.196 GPRESSURE: 412640 318.215 -94.7552 139.893 -109.97 186.99 -120.893 242.96 -90.4963 -261.167 PRESSAVG: 412640 93.201 112.619 38.3115 125.096 -55.84 29.9578 139.545 8.24393 -43.7076 GPRESSAVG: 412640 95.2514 100.956 38.504 128.327 -62.5352 29.9892 140.709 12.8698 -40.5989 TIMING: 412640 CPU: 1314.48, 0.00311195/step Wall: 1314.48, 0.00311195/step, 0.0755166 hours remaining, 239.367188 MB of memory in use. ENERGY: 412640 3890.8765 20372.4418 14566.5153 253.3128 -203027.6012 3045.7722 113.9684 0.0000 52313.3818 -108471.3323 300.6457 -160784.7141 -108099.4946 299.8698 60.9470 81.3462 764524.2513 -2.1156 -2.6275 PRESSURE: 412680 -308.019 21.4308 3.36843 12.5415 8.30764 32.1015 129.489 -31.4485 -191.541 GPRESSURE: 412680 -233.062 31.0685 -105.372 46.3781 -32.5833 25.1667 101.065 -30.8036 -123.772 PRESSAVG: 412680 127.789 -39.3668 -12.9173 -37.3215 -87.9719 3.72688 124.63 -63.8717 -45.149 GPRESSAVG: 412680 118.696 -45.7278 -13.6013 -29.755 -78.7166 5.97537 132.25 -74.4575 -44.5536 TIMING: 412680 CPU: 1314.6, 0.0031356/step Wall: 1314.6, 0.0031356/step, 0.0760557 hours remaining, 239.367188 MB of memory in use. ENERGY: 412680 3904.7290 20515.7707 14665.1244 251.2911 -202728.2125 2898.1713 114.6453 0.0000 51984.9033 -108393.5772 298.7580 -160378.4805 -108025.3910 299.0755 -163.7506 -129.8059 765002.0922 -1.7773 -1.5247 PRESSURE: 412720 -376.373 225.923 -380.038 166.46 -31.0237 244.32 -226.266 189.931 27.2868 GPRESSURE: 412720 -337.389 308.328 -343.261 196.045 -59.2003 273.485 -162.712 85.7573 104.294 PRESSAVG: 412720 -152.471 76.9079 -69.8839 47.415 -29.0848 1.93426 59.3134 -64.7847 -11.904 GPRESSAVG: 412720 -143.164 83.7591 -63.425 55.5455 -31.8134 4.51424 43.9301 -66.3135 -18.0324 TIMING: 412720 CPU: 1314.73, 0.00314598/step Wall: 1314.73, 0.00314598/step, 0.0762725 hours remaining, 239.367188 MB of memory in use. ENERGY: 412720 4035.1621 20390.2624 14646.7105 250.5064 -202790.1632 2796.0971 109.5514 0.0000 52155.7923 -108406.0811 299.7401 -160561.8734 -108038.6650 299.3448 -126.7032 -97.4317 764458.5756 -64.4865 -64.3367 PRESSURE: 412760 -212.524 75.315 38.0037 13.5012 -62.6426 59.2328 124.803 13.923 -135.265 GPRESSURE: 412760 -183.118 103.256 56.4147 49.2416 -32.6553 68.2124 -35.485 57.2267 -117.537 PRESSAVG: 412760 -35.5144 150.709 -134.733 81.883 48.5144 -76.2954 -7.79206 -124.605 12.8597 GPRESSAVG: 412760 -47.4116 153.644 -139.463 69.7198 50.6036 -85.2704 -5.07641 -118.303 21.4649 TIMING: 412760 CPU: 1314.85, 0.00316043/step Wall: 1314.85, 0.00316044/step, 0.0765879 hours remaining, 239.367188 MB of memory in use. ENERGY: 412760 4023.0607 20373.0383 14581.9972 243.1498 -202864.4711 2947.6496 113.1463 0.0000 52086.9239 -108495.5052 299.3443 -160582.4291 -108127.5825 299.4702 -136.8105 -111.1036 765633.9556 8.6199 8.2190 PRESSURE: 412800 -430.286 -107.749 142.367 -127.249 59.2199 50.1571 128.339 1.34871 -227.404 GPRESSURE: 412800 -363.459 -98.7402 157.231 -16.8651 85.9717 57.0041 101.206 -3.38544 -228.913 PRESSAVG: 412800 -81.9943 9.86506 -27.4529 -30.7353 16.5317 -1.75747 16.7569 -46.6187 74.9746 GPRESSAVG: 412800 -75.1833 11.7156 -30.6973 -28.9301 12.3751 -0.415776 29.3818 -40.6152 72.6024 TIMING: 412800 CPU: 1314.98, 0.0031377/step Wall: 1314.98, 0.0031377/step, 0.076002 hours remaining, 239.367188 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: 412800 4023.5176 20588.2319 14572.3302 250.1096 -203206.5300 3047.5642 113.1020 0.0000 52106.0052 -108505.6692 299.4539 -160611.6744 -108143.9414 298.9943 -199.4901 -168.8000 764626.9333 3.1707 3.2647 PRESSURE: 412840 136.631 -64.0747 171.737 -55.7478 -8.99625 17.1013 73.1867 19.3811 310.063 GPRESSURE: 412840 199.202 -47.2261 111.199 -134.057 70.6959 -64.0594 108.416 -36.1768 237.914 PRESSAVG: 412840 -100.499 -3.83335 103.209 -5.03219 81.9235 17.6473 33.6783 -18.6805 -3.49174 GPRESSAVG: 412840 -96.1636 -7.49804 115.275 -5.25735 80.9408 17.0298 21.8533 -26.987 -8.4656 TIMING: 412840 CPU: 1315.1, 0.00314198/step Wall: 1315.1, 0.00314198/step, 0.0760708 hours remaining, 239.367188 MB of memory in use. ENERGY: 412840 3922.4532 20396.8870 14630.5208 234.0626 -202943.5142 2961.3827 110.3509 0.0000 52287.7068 -108400.1500 300.4982 -160687.8568 -108030.8112 299.5514 145.8993 169.2708 764611.2158 -7.3556 -7.8961 PRESSURE: 412880 -302.991 20.3724 100.896 48.0072 -502.761 -57.0829 37.2524 -28.6645 365.751 GPRESSURE: 412880 -265.939 74.381 15.9715 20.2313 -422.328 0.083976 37.5389 30.2689 335.347 PRESSAVG: 412880 30.6632 -44.6982 102.516 -31.8113 -25.5799 -31.4616 19.3873 -6.93079 -54.592 GPRESSAVG: 412880 21.9204 -41.1883 96.133 -27.8504 -26.2835 -30.6347 29.1649 -3.91223 -45.5447 TIMING: 412880 CPU: 1315.23, 0.00314545/step Wall: 1315.23, 0.00314545/step, 0.0761198 hours remaining, 239.367188 MB of memory in use. ENERGY: 412880 4022.7603 20444.4005 14573.9812 231.3716 -202858.6125 2887.4237 105.6247 0.0000 52211.2304 -108381.8201 300.0587 -160593.0505 -108012.8971 299.8082 -146.6670 -117.6397 765698.1205 -16.5029 -16.6359 PRESSURE: 412920 -271.855 52.9916 102.906 118.714 -18.0635 -160.608 82.592 -134.666 -307.436 GPRESSURE: 412920 -278.052 79.7564 213.127 95.7619 -36.7031 -177.299 91.9199 -108.459 -214.371 PRESSAVG: 412920 -35.157 29.8321 96.7726 77.5375 67.3454 1.19649 64.6467 38.1277 55.8733 GPRESSAVG: 412920 -36.5221 22.4517 100.173 72.5635 76.0791 6.36209 65.0468 33.9196 49.4867 TIMING: 412920 CPU: 1315.35, 0.00310657/step Wall: 1315.35, 0.00310657/step, 0.0751444 hours remaining, 239.367188 MB of memory in use. ENERGY: 412920 3960.9860 20466.5784 14565.6152 251.5903 -203140.2376 3226.0639 101.9080 0.0000 52177.5162 -108389.9796 299.8649 -160567.4957 -108028.2759 299.9099 -199.1180 -176.3754 766080.2448 29.3539 29.6812 PRESSURE: 412960 -65.3442 -115.518 10.067 -7.77662 -54.2518 -158.538 18.7818 -67.1886 -181.789 GPRESSURE: 412960 -46.4069 -145.329 -99.8937 -53.1225 -30.6442 -130.024 113.772 6.7558 -145.814 PRESSAVG: 412960 -6.69216 -19.905 90.6591 63.8152 61.3058 -93.212 84.948 -26.6201 -8.86788 GPRESSAVG: 412960 -0.459046 -13.892 89.7748 60.2982 60.2035 -99.0882 71.6339 -29.0686 -13.5186 TIMING: 412960 CPU: 1315.48, 0.00316154/step Wall: 1315.48, 0.00316154/step, 0.076439 hours remaining, 239.367188 MB of memory in use. ENERGY: 412960 3999.7817 20518.1675 14571.3645 272.4747 -203174.7135 3005.3510 118.7361 0.0000 52251.5823 -108437.2558 300.2906 -160688.8381 -108072.5838 299.3242 -100.4618 -74.2883 764699.6644 15.2486 15.4086 PRESSURE: 413000 -248.845 -270.392 63.7678 -178.154 -243.469 -34.0528 85.6987 85.7846 -156.289 GPRESSURE: 413000 -191.477 -82.2893 50.7864 -198.318 -250.608 -49.0191 54.5284 -53.0337 -121.615 PRESSAVG: 413000 22.2772 -65.6958 20.8481 36.4264 -62.2808 -178.789 45.8501 -76.8689 10.0162 GPRESSAVG: 413000 20.65 -72.2788 27.1458 40.8539 -60.9148 -173.821 47.8773 -69.8815 12.4315 TIMING: 413000 CPU: 1315.61, 0.00319968/step Wall: 1315.61, 0.00319968/step, 0.0773255 hours remaining, 239.367188 MB of memory in use. ENERGY: 413000 4003.4714 20448.2804 14597.4913 248.5560 -202611.9061 2608.4575 121.3018 0.0000 52215.8713 -108368.4764 300.0853 -160584.3478 -107995.1809 299.5367 -216.2009 -187.9002 765198.0833 -9.9958 -9.2778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 413000 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: 413040 -336.062 -24.144 161.694 47.1073 -218.672 -138.729 202.648 -60.1341 -224.075 GPRESSURE: 413040 -257.051 -37.2679 101.588 93.7123 -214.18 -147.721 214.552 27.2367 -226.254 PRESSAVG: 413040 24.7172 -21.2003 9.29104 64.5975 -32.2584 -125.55 47.1099 -15.5379 -36.4159 GPRESSAVG: 413040 28.5728 -16.3271 0.854997 57.1443 -41.304 -120.336 60.8323 -28.7073 -32.2166 TIMING: 413040 CPU: 1315.81, 0.00509972/step Wall: 1315.81, 0.00509972/step, 0.123187 hours remaining, 239.367188 MB of memory in use. ENERGY: 413040 4040.9895 20620.5675 14597.5439 238.7232 -202824.1762 2791.2487 130.1495 0.0000 52032.7159 -108372.2379 299.0327 -160404.9538 -108011.9415 300.3964 -259.6030 -232.4952 764249.7815 -14.6524 -14.9826 PRESSURE: 413080 -549.296 -9.05488 179.311 61.7426 -76.6824 -168.57 198.907 -174.37 -272.65 GPRESSURE: 413080 -511.474 43.9091 90.3894 -0.291077 -116.909 -168.636 197.255 -146.648 -178.284 PRESSAVG: 413080 -20.3831 -56.3947 53.9318 11.0534 -55.8024 -98.1981 82.0102 -55.4875 14.0981 GPRESSAVG: 413080 -22.4348 -50.6585 54.4855 6.32254 -55.8041 -97.7822 72.7395 -46.626 17.0005 TIMING: 413080 CPU: 1315.94, 0.00312575/step Wall: 1315.94, 0.00312574/step, 0.0754693 hours remaining, 239.367188 MB of memory in use. ENERGY: 413080 3985.1666 20467.8088 14611.1259 263.1815 -202435.4805 2340.9974 118.3467 0.0000 52308.6417 -108340.2119 300.6185 -160648.8536 -107968.4089 299.5591 -299.5426 -268.8892 764636.1502 -20.6958 -20.4128 PRESSURE: 413120 115.902 -143.995 30.0671 -149.423 -199.008 -57.49 112.065 -134.256 124.339 GPRESSURE: 413120 88.4067 -54.3613 -35.6468 -149.131 -112.706 -90.058 257.657 -50.526 125.37 PRESSAVG: 413120 -62.3972 7.293 39.0636 47.1277 82.455 -37.0112 95.2447 -83.9569 -58.5673 GPRESSAVG: 413120 -68.6912 1.73604 29.7507 59.0803 89.8243 -45.0011 97.7765 -73.428 -60.626 TIMING: 413120 CPU: 1316.06, 0.00312225/step Wall: 1316.06, 0.00312225/step, 0.0753503 hours remaining, 239.367188 MB of memory in use. ENERGY: 413120 3986.4999 20637.9524 14577.7002 245.5503 -203007.1757 2955.8565 113.1916 0.0000 52181.9189 -108308.5060 299.8902 -160490.4249 -107943.9253 300.0216 13.7443 33.6902 764308.7634 -12.8365 -13.1643 PRESSURE: 413160 -126.728 188.16 -202.627 103.424 -39.6307 -141.723 -147.392 -259.062 -105 GPRESSURE: 413160 -20.8698 256.095 -242.175 66.9436 -97.1849 -69.9932 -144.783 -265.199 -58.4392 PRESSAVG: 413160 -88.8863 135.482 -27.9159 93.9185 14.231 -31.8251 41.4356 -143.11 19.8943 GPRESSAVG: 413160 -80.0756 122.689 -23.433 94.8299 6.08484 -29.9121 38.2229 -147.683 19.6822 TIMING: 413160 CPU: 1316.19, 0.00313878/step Wall: 1316.19, 0.00313878/step, 0.0757144 hours remaining, 239.367188 MB of memory in use. ENERGY: 413160 3995.7675 20628.9796 14530.4635 263.8967 -202891.2605 2858.8738 119.4056 0.0000 52145.3423 -108348.5313 299.6800 -160493.8737 -107979.8241 299.7294 -90.4527 -58.8313 765350.8531 -18.2537 -18.1029 PRESSURE: 413200 -167.735 -40.1404 7.20851 -170.85 372.519 309.274 95.3835 157.453 31.913 GPRESSURE: 413200 -146.049 -29.3279 25.201 -194.476 407.866 298.862 14.4098 76.4334 57.3507 PRESSAVG: 413200 -46.3858 132.575 -76.5955 12.0299 88.3953 -41.0812 -12.3326 -172.921 11.7765 GPRESSAVG: 413200 -50.9369 139.19 -69.4601 15.2684 93.9166 -47.2191 -10.6117 -174.234 9.99743 TIMING: 413200 CPU: 1316.31, 0.00310195/step Wall: 1316.31, 0.00310195/step, 0.0747913 hours remaining, 239.367188 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: 413200 3976.1169 20490.3071 14612.3641 253.2159 -203103.2039 3085.2912 120.6224 0.0000 52254.6777 -108310.6087 300.3084 -160565.2864 -107945.5931 299.9900 78.8991 106.3893 765317.8230 17.9286 17.6590 PRESSURE: 413240 -124.683 85.7553 -38.5096 10.1245 154.587 7.98772 6.30512 -45.5598 -148.778 GPRESSURE: 413240 -128.879 93.1522 -12.92 26.9591 169.408 32.6167 -106.38 -28.9255 -80.3217 PRESSAVG: 413240 6.96381 25.8478 -90.4264 -74.9451 -57.2804 169.962 -18.8151 47.249 23.3471 GPRESSAVG: 413240 10.518 33.1566 -93.9586 -81.0313 -66.1136 173.81 -10.6417 42.7475 28.5525 TIMING: 413240 CPU: 1316.44, 0.00312115/step Wall: 1316.44, 0.00312115/step, 0.0752197 hours remaining, 239.367188 MB of memory in use. ENERGY: 413240 3962.7241 20463.1357 14575.7780 226.7970 -202764.8097 2929.8382 115.4627 0.0000 52135.4358 -108355.6382 299.6231 -160491.0740 -107988.0270 299.7516 -39.6244 -13.2640 767118.6667 -8.9898 -9.0144 PRESSURE: 413280 -200.72 -55.6048 -95.1407 -52.9049 -184.624 111.168 -118.63 118.557 182.931 GPRESSURE: 413280 -105.474 -7.12983 -124.674 -17.2762 -48.2224 117.853 -112.091 88.6494 27.9809 PRESSAVG: 413280 -15.67 29.6495 -55.6411 -8.36791 50.5148 59.5192 -42.4912 44.465 -39.445 GPRESSAVG: 413280 -17.8453 23.2688 -57.7346 -3.92729 61.882 63.5822 -52.8315 46.7161 -48.6577 TIMING: 413280 CPU: 1316.56, 0.00308086/step Wall: 1316.56, 0.00308086/step, 0.0742145 hours remaining, 239.367188 MB of memory in use. ENERGY: 413280 4010.5307 20501.9993 14570.7579 263.5592 -202938.6670 3049.7280 106.8363 0.0000 52192.6195 -108242.6361 299.9517 -160435.2555 -107884.1746 300.2017 -67.4713 -41.9052 766778.4100 -1.5334 -1.5403 PRESSURE: 413320 122.679 -11.6625 81.8231 3.3329 -422.171 -24.4677 43.7547 5.58586 283.035 GPRESSURE: 413320 92.3697 -46.1616 -50.4078 35.3968 -296.238 44.466 -55.6415 -53.2601 261.318 PRESSAVG: 413320 54.574 57.4205 57.6613 74.7928 -67.8193 39.1645 26.7511 74.467 18.1292 GPRESSAVG: 413320 54.0106 60.1825 62.8944 73.0441 -68.1381 41.3728 20.9265 78.3658 20.031 TIMING: 413320 CPU: 1316.68, 0.00309618/step Wall: 1316.68, 0.00309618/step, 0.0745492 hours remaining, 239.367188 MB of memory in use. ENERGY: 413320 4021.6739 20557.7828 14591.3042 245.7993 -202905.6766 2898.4787 122.5894 0.0000 52210.2665 -108257.7818 300.0531 -160468.0483 -107893.0918 299.3645 -5.4856 19.1499 766286.5992 1.6279 1.9678 PRESSURE: 413360 -51.8919 -187.466 113.47 -194.28 90.3798 -78.6781 9.36878 -64.6722 -274.432 GPRESSURE: 413360 5.49845 -156.27 71.9285 -197.66 122.316 -52.4786 87.8306 -19.0077 -287.663 PRESSAVG: 413360 0.285942 -89.4663 -20.4267 -87.03 -36.7977 -37.1881 -88.2307 -25.3215 9.65407 GPRESSAVG: 413360 -4.78597 -96.2863 -21.3113 -88.3855 -37.8517 -43.9401 -83.7142 -25.4002 14.243 TIMING: 413360 CPU: 1316.81, 0.00311001/step Wall: 1316.81, 0.00311001/step, 0.0748476 hours remaining, 239.367188 MB of memory in use. ENERGY: 413360 3944.3568 20618.8361 14583.5484 245.0504 -202826.8399 2945.5132 104.8728 0.0000 52134.4202 -108250.2420 299.6172 -160384.6621 -107884.0170 299.4364 -78.6479 -53.2830 767180.1791 -8.9526 -9.4649 PRESSURE: 413400 297.026 -156.126 188.624 -184.023 -150.15 -53.1243 128.995 -22.3191 -49.9176 GPRESSURE: 413400 297.647 -161.297 99.1881 -95.6918 -53.1032 31.3486 170.968 -103.099 -59.3515 PRESSAVG: 413400 51.1201 -169.912 -22.3921 -187.345 8.53244 -56.3778 -110.969 -30.8045 -22.9675 GPRESSAVG: 413400 55.912 -166.038 -19.9127 -182.107 6.81737 -57.3158 -108.869 -29.0125 -23.3155 TIMING: 413400 CPU: 1316.93, 0.00313147/step Wall: 1316.93, 0.00313146/step, 0.0753291 hours remaining, 239.367188 MB of memory in use. ENERGY: 413400 3956.9281 20586.7962 14597.0480 234.1149 -202749.8997 2977.5439 105.1847 0.0000 52208.1101 -108084.1738 300.0407 -160292.2839 -107712.3643 299.7867 32.3195 61.7309 765624.5300 12.2284 13.1380 PRESSURE: 413440 -136.734 130.093 16.8814 118.158 91.3912 -22.5408 5.27221 35.1777 -71.2786 GPRESSURE: 413440 -92.7966 168.633 198.963 151.663 87.7884 40.9881 -120.867 -67.358 -52.927 PRESSAVG: 413440 35.0952 51.9584 -12.2082 25.911 -107.452 -13.7536 -47.0584 24.6614 38.199 GPRESSAVG: 413440 36.1706 53.2614 -9.26704 13.1186 -109.976 -16.1452 -46.7931 13.355 37.7244 TIMING: 413440 CPU: 1317.06, 0.00316324/step Wall: 1317.06, 0.00316324/step, 0.0760584 hours remaining, 239.367188 MB of memory in use. ENERGY: 413440 4086.0262 20536.6172 14518.9952 233.5459 -202852.6339 2968.4615 110.9801 0.0000 52351.5169 -108046.4909 300.8649 -160398.0078 -107688.1478 300.2253 -38.8738 -19.3117 765547.7848 -11.3859 -12.0270 PRESSURE: 413480 20.9855 67.4561 -188.199 59.3153 -117.526 43.8647 -116.342 -3.98637 446.434 GPRESSURE: 413480 66.09 100.64 -254.207 77.967 5.47612 41.4876 -32.767 7.28359 354.777 PRESSAVG: 413480 12.095 141.238 -48.3511 128.129 -58.1933 -38.7169 -7.62183 -40.6184 -26.4418 GPRESSAVG: 413480 11.263 157.169 -56.0339 130.389 -52.8474 -31.2914 -2.56066 -37.8323 -30.0163 TIMING: 413480 CPU: 1317.19, 0.00315087/step Wall: 1317.19, 0.00315087/step, 0.0757259 hours remaining, 239.367188 MB of memory in use. ENERGY: 413480 4040.0370 20495.1531 14546.2671 232.5556 -202715.1450 2916.6196 120.7729 0.0000 52204.5775 -108159.1621 300.0204 -160363.7396 -107802.0454 300.4745 116.6312 142.1144 765089.9950 -24.1800 -23.8669 PRESSURE: 413520 -161.404 58.8798 -63.9179 83.3829 -46.5068 -109.386 57.3058 -118.854 -232.106 GPRESSURE: 413520 -195.272 41.0729 -168.019 181.659 35.2824 -86.2894 211.799 -95.6755 -217.22 PRESSAVG: 413520 -70.9258 -23.4763 -53.5636 -7.85763 72.515 46.8232 40.5689 20.9234 -59.5207 GPRESSAVG: 413520 -78.0752 -35.9295 -45.3028 -1.02831 73.0757 34.5319 28.4687 23.5213 -51.8103 TIMING: 413520 CPU: 1317.31, 0.00311113/step Wall: 1317.31, 0.00311113/step, 0.0747362 hours remaining, 239.367188 MB of memory in use. ENERGY: 413520 4054.2098 20740.9513 14516.4645 236.5404 -203004.7299 2971.0802 124.7666 0.0000 52053.1339 -108307.5833 299.1501 -160360.7172 -107953.5562 300.6729 -146.6722 -125.7366 764517.4823 -19.3105 -18.9366 PRESSURE: 413560 41.1327 -27.7781 -66.8381 -2.26493 161.826 24.2458 29.5888 -2.4269 -256.472 GPRESSURE: 413560 135.193 26.3233 -50.0381 -37.1601 91.5878 31.3413 -70.9046 20.471 -184.894 PRESSAVG: 413560 -28.3181 -18.12 -159.996 7.51192 1.60346 17.2053 -50.8177 -5.16212 72.3588 GPRESSAVG: 413560 -22.9712 -14.5191 -160.064 0.790719 -0.695938 21.3771 -44.7404 -3.32898 68.2853 TIMING: 413560 CPU: 1317.44, 0.00310955/step Wall: 1317.44, 0.00310955/step, 0.0746639 hours remaining, 239.367188 MB of memory in use. ENERGY: 413560 4009.6886 20428.6485 14590.5169 254.9845 -202890.2200 2785.0355 114.5186 0.0000 52363.9626 -108342.8648 300.9364 -160706.8274 -107971.0253 300.3393 -17.8377 13.9620 764865.1861 15.2147 14.8727 PRESSURE: 413600 137.951 -65.8218 -1.68709 -27.6337 -292.985 -122.559 43.413 -150.571 207.208 GPRESSURE: 413600 106.049 5.52103 -58.8627 -165.506 -155.987 -78.596 -66.4856 -71.3567 176.907 PRESSAVG: 413600 -3.00866 22.6492 -72.2751 56.3002 -76.4876 -46.1927 6.33468 -75.0745 23.3993 GPRESSAVG: 413600 0.0990509 16.3887 -78.1419 61.0215 -73.8811 -47.0398 6.88182 -85.3487 19.8356 TIMING: 413600 CPU: 1317.56, 0.00310742/step Wall: 1317.56, 0.00310742/step, 0.0745782 hours remaining, 239.367188 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: 413600 4103.2626 20546.3843 14523.1176 242.7940 -203137.4167 3083.8369 116.6575 0.0000 52177.7240 -108343.6398 299.8661 -160521.3638 -107982.0305 300.2497 17.3913 42.3233 764682.2241 -18.6990 -17.9821 PRESSURE: 413640 -356.044 93.965 -14.6811 112.173 -42.4425 186.054 15.9972 177.523 -240.972 GPRESSURE: 413640 -345.777 99.8802 34.8735 98.2548 -63.1628 153.819 100.316 163.109 -169.467 PRESSAVG: 413640 11.6184 -48.3744 -40.444 -17.9043 56.8883 36.4473 -6.36483 14.7637 16.598 GPRESSAVG: 413640 5.28539 -44.6026 -37.4649 -18.4106 57.7725 44.6063 -4.52026 23.1879 19.8959 TIMING: 413640 CPU: 1317.68, 0.00311862/step Wall: 1317.68, 0.00311862/step, 0.0748122 hours remaining, 239.367188 MB of memory in use. ENERGY: 413640 4044.0291 20545.3912 14546.5499 253.7806 -202608.3897 2691.3506 111.7753 0.0000 52055.7073 -108359.8058 299.1649 -160415.5131 -107987.2823 300.0417 -213.1528 -192.8023 765586.6769 28.3682 27.6513 PRESSURE: 413680 178.168 183.804 96.53 165.866 -73.7356 -195.389 114.261 -194.771 345.088 GPRESSURE: 413680 254.579 262.563 29.9925 93.097 -22.5759 -174.707 88.7434 -219.688 313.038 PRESSAVG: 413680 97.1009 63.5729 9.1494 62.6361 -92.3864 -94.7522 34.2081 -93.3061 22.8827 GPRESSAVG: 413680 99.5633 58.2287 13.9536 59.8178 -99.3464 -96.244 27.1735 -96.2923 27.8044 TIMING: 413680 CPU: 1317.81, 0.00314396/step Wall: 1317.81, 0.00314396/step, 0.0753851 hours remaining, 239.367188 MB of memory in use. ENERGY: 413680 3959.7615 20604.3501 14583.0553 240.1290 -203358.4447 3112.6503 111.5663 0.0000 52269.1325 -108477.7997 300.3914 -160746.9322 -108109.0127 299.7922 149.8402 181.6806 764620.6123 9.1991 9.3404 PRESSURE: 413720 -33.2896 -189.794 23.7239 -180.954 -7.51262 -184.061 -7.52454 -183.138 105.773 GPRESSURE: 413720 14.8488 -238.024 87.7886 -220.708 4.31531 -132.656 -33.7117 -312.299 87.5121 PRESSAVG: 413720 -43.6836 -0.715156 5.50592 -11.0081 70.9508 -56.6442 -13.3621 -56.9648 42.8978 GPRESSAVG: 413720 -45.213 8.12353 -1.39497 -6.66806 73.968 -60.4499 -5.60531 -61.9379 40.519 TIMING: 413720 CPU: 1317.94, 0.00318579/step Wall: 1317.94, 0.00318578/step, 0.0763526 hours remaining, 239.367188 MB of memory in use. ENERGY: 413720 3937.8866 20636.4440 14517.8146 233.6308 -203421.3997 3073.0607 110.6414 0.0000 52403.7415 -108508.1801 301.1650 -160911.9217 -108150.3070 300.0848 21.6569 35.5587 765027.9149 23.3883 23.0913 PRESSURE: 413760 100.563 -16.4792 373.654 17.7652 -185.488 -197.689 264.827 -201.405 -285.515 GPRESSURE: 413760 176.732 -15.814 305.635 9.04546 -164.232 -205.377 124.602 -73.74 -270.303 PRESSAVG: 413760 -33.0539 -100.424 82.5279 -70.6014 -77.526 -137.008 23.1395 -151.489 -0.867129 GPRESSAVG: 413760 -29.6216 -111.665 81.7613 -74.6507 -73.8425 -142.268 19.662 -146.797 -6.08954 TIMING: 413760 CPU: 1318.06, 0.00318508/step Wall: 1318.06, 0.00318508/step, 0.0763003 hours remaining, 239.367188 MB of memory in use. ENERGY: 413760 4054.3247 20554.3110 14559.8490 243.5019 -203048.0847 2963.2993 103.1980 0.0000 52150.3915 -108419.2093 299.7090 -160569.6008 -108061.6845 300.3434 -123.4802 -85.9344 764541.3472 -37.1490 -36.5179 PRESSURE: 413800 455.835 116.068 65.4595 160.976 -108.213 26.3782 -36.9053 87.5135 180.542 GPRESSURE: 413800 383.346 221.48 177.623 98.3927 -13.8765 7.23169 5.64129 -31.1353 207.283 PRESSAVG: 413800 14.7834 -4.55296 76.8663 33.5735 -22.4205 -64.1297 -41.1461 -39.8443 -38.1797 GPRESSAVG: 413800 13.6741 -2.37842 71.5207 35.4483 -21.4685 -53.649 -41.4132 -42.6907 -39.0511 TIMING: 413800 CPU: 1318.19, 0.00317579/step Wall: 1318.19, 0.00317579/step, 0.0760426 hours remaining, 239.367188 MB of memory in use. ENERGY: 413800 3999.2106 20682.7638 14544.4823 248.8829 -203410.2465 3096.2886 108.4312 0.0000 52268.3751 -108461.8121 300.3871 -160730.1871 -108101.5183 299.9593 176.0546 192.2507 763924.4323 -15.2723 -15.6152 PRESSURE: 413840 240.019 -126.567 -18.548 -110.124 265.906 -106.728 -15.9872 -54.2364 -67.9004 GPRESSURE: 413840 312.084 -208.922 18.4671 -174.242 279.29 -149.338 77.323 -66.3411 -44.6348 PRESSAVG: 413840 40.9269 -141.409 48.4537 -110.756 -49.0613 -114.807 -2.61136 -65.636 85.7375 GPRESSAVG: 413840 40.2135 -131.658 55.5062 -114.365 -54.1663 -117.382 -5.85698 -64.6978 91.7315 TIMING: 413840 CPU: 1318.32, 0.00313741/step Wall: 1318.32, 0.00313741/step, 0.0750886 hours remaining, 239.367188 MB of memory in use. ENERGY: 413840 4032.2920 20766.7695 14612.9672 232.8830 -203596.8391 3233.8680 112.4953 0.0000 52113.9803 -108491.5837 299.4998 -160605.5640 -108130.9416 300.0644 146.0083 182.2463 763571.0698 25.8677 25.9262 PRESSURE: 413880 -114.996 -79.2928 -128.497 -51.0024 -5.73761 13.6175 -40.1157 43.0079 -148.048 GPRESSURE: 413880 -29.872 -154.44 -211.162 77.6611 10.8455 -63.4003 7.67877 -74.6966 -189.532 PRESSAVG: 413880 121.65 -100.63 -43.1391 -81.581 10.4898 -75.189 8.00572 -14.4449 -44.4795 GPRESSAVG: 413880 119.168 -108.998 -48.9134 -78.0097 18.0506 -74.8364 11.3651 -19.9568 -48.1067 TIMING: 413880 CPU: 1318.44, 0.00315634/step Wall: 1318.44, 0.00315634/step, 0.0755067 hours remaining, 239.367188 MB of memory in use. ENERGY: 413880 3976.5823 20527.9025 14639.9919 254.8096 -203270.7902 2943.2089 109.1610 0.0000 52341.8831 -108477.2509 300.8095 -160819.1340 -108104.2749 300.2659 -89.5941 -69.5194 763184.5867 29.2202 29.7039 PRESSURE: 413920 -150.058 -20.5996 -210.168 26.9097 217.173 74.0948 -131.661 123.078 -6.84961 GPRESSURE: 413920 -59.6804 16.091 -180.748 -1.54618 169.676 83.178 -209.277 141.998 22.7623 PRESSAVG: 413920 164.513 -10.7172 -121.392 29.9316 -119.413 -45.9744 -40.2638 -17.2886 6.22075 GPRESSAVG: 413920 167.807 -16.3738 -113.899 37.2865 -132.149 -48.0219 -37.942 -8.74409 14.666 TIMING: 413920 CPU: 1318.57, 0.00318419/step Wall: 1318.57, 0.00318419/step, 0.0761375 hours remaining, 239.367188 MB of memory in use. ENERGY: 413920 3974.0907 20552.3319 14697.4885 238.6498 -203182.7027 2915.5335 108.9666 0.0000 52206.9703 -108488.6715 300.0342 -160695.6418 -108112.8141 299.6340 20.0883 44.2527 763530.0317 17.1071 16.7748 PRESSURE: 413960 -101.79 85.8931 -92.3746 118.676 -50.8045 -165.106 3.94675 -86.2485 246.731 GPRESSURE: 413960 -86.1877 86.0432 -17.7921 2.46979 27.2318 -46.3605 -128.044 -179.75 233.61 PRESSAVG: 413960 21.1645 -27.1183 -119.643 14.4862 -15.8864 -15.8109 -42.6315 47.3758 52.8647 GPRESSAVG: 413960 18.7399 -18.0432 -122.635 11.0987 -1.26597 -8.39988 -49.2374 46.8222 41.266 TIMING: 413960 CPU: 1318.7, 0.00316675/step Wall: 1318.7, 0.00316675/step, 0.0756854 hours remaining, 239.367188 MB of memory in use. ENERGY: 413960 4076.6822 20581.9979 14641.6990 232.2156 -203518.1389 3177.1949 112.2528 0.0000 52183.9570 -108512.1395 299.9019 -160696.0965 -108152.9050 299.7487 31.3788 58.2179 763829.3115 19.3809 19.5800 PRESSURE: 414000 -32.3438 -237.888 58.2666 -200.831 -67.4853 -146.52 149.101 -138.836 -338.429 GPRESSURE: 414000 17.3162 -87.8271 158.879 -128.265 -45.8893 -129.845 71.2312 -264.933 -346.543 PRESSAVG: 414000 -25.8053 -44.0805 -30.6012 -3.63887 -0.929991 -162.897 73.5642 -116.09 -27.9256 GPRESSAVG: 414000 -26.3201 -41.7757 -24.4139 1.08219 -2.89842 -167.637 74.9533 -129.384 -27.9409 TIMING: 414000 CPU: 1318.83, 0.0031955/step Wall: 1318.83, 0.0031955/step, 0.076337 hours remaining, 239.367188 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: 414000 4083.1234 20484.5240 14718.5380 248.3212 -203034.3347 2666.9682 112.8550 0.0000 52158.7893 -108561.2156 299.7573 -160720.0049 -108192.7700 299.5836 -146.0860 -125.0388 764375.0559 -18.2203 -19.0532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 414000 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: 414040 106.105 -83.5527 -201.693 -40.0021 96.7158 100.652 -137.488 75.5074 -71.1948 GPRESSURE: 414040 142.904 -213.814 -188.523 -45.4012 130.192 147.232 -256.804 -51.0428 -50.756 PRESSAVG: 414040 -99.4699 18.2249 -50.211 48.9881 16.5682 -65.0304 36.6573 -77.7836 31.3426 GPRESSAVG: 414040 -100.493 9.75418 -49.9698 34.7611 15.0071 -62.5258 30.7089 -68.4183 36.9325 TIMING: 414040 CPU: 1319.06, 0.00596756/step Wall: 1319.06, 0.00596756/step, 0.142492 hours remaining, 239.367188 MB of memory in use. ENERGY: 414040 4023.2025 20481.5903 14629.3003 241.5446 -203549.4559 3274.2374 109.9500 0.0000 52230.6416 -108558.9892 300.1702 -160789.6309 -108196.5182 299.5461 43.8755 74.1133 763665.1045 -17.1864 -16.1844 PRESSURE: 414080 55.8346 -204.197 146.345 -188.018 29.837 -5.49533 119.454 -106.592 206.04 GPRESSURE: 414080 130.418 -126.892 87.8151 -250.692 36.0183 -87.1148 128.603 -15.7275 189.189 PRESSAVG: 414080 34.508 -34.4604 -8.59506 -8.23743 108.187 47.8817 8.903 -27.2702 73.6661 GPRESSAVG: 414080 34.6733 -32.9694 -19.4713 -0.0910258 107.918 37.8964 14.9599 -25.718 70.9705 TIMING: 414080 CPU: 1319.19, 0.00311982/step Wall: 1319.19, 0.00311982/step, 0.0744596 hours remaining, 239.367188 MB of memory in use. ENERGY: 414080 4039.9295 20529.7995 14645.6601 255.8390 -203555.0772 3279.2508 106.4607 0.0000 52112.8099 -108585.3276 299.4930 -160698.1376 -108218.7348 300.0773 97.2372 118.5418 765396.6832 72.1204 71.1873 PRESSURE: 414120 -281.646 142.738 203.103 139.443 -394.009 149.75 121.32 39.2484 -136.067 GPRESSURE: 414120 -340.462 165.046 152.431 143.822 -326.099 105.875 163.35 121.212 -47.1748 PRESSAVG: 414120 18.3889 10.837 151.197 20.5325 -48.0199 74.8521 92.1162 -38.3458 -89.1978 GPRESSAVG: 414120 18.165 11.7222 157.368 20.9906 -50.8535 80.938 98.2198 -33.0909 -85.3416 TIMING: 414120 CPU: 1319.31, 0.00313174/step Wall: 1319.31, 0.00313173/step, 0.0747093 hours remaining, 239.367188 MB of memory in use. ENERGY: 414120 4060.8014 20480.1285 14620.6796 240.0274 -203030.3747 2930.9493 112.6616 0.0000 51999.4123 -108585.7146 298.8413 -160585.1269 -108211.5340 298.7691 -270.5738 -237.9121 766706.8213 -39.6096 -39.3434 PRESSURE: 414160 -262.821 107.181 -89.2365 120.162 -100.176 285.624 -212.67 252.295 -223.538 GPRESSURE: 414160 -172.932 135.97 59.2611 185.288 -180.669 294.163 -155.662 325.958 -184.763 PRESSAVG: 414160 22.4629 29.1176 150.351 27.7958 55.7759 135.247 51.1613 77.9419 -2.73453 GPRESSAVG: 414160 26.4285 32.727 151.736 32.9181 53.1942 136.211 51.7331 79.0309 -4.39659 TIMING: 414160 CPU: 1319.44, 0.0031527/step Wall: 1319.44, 0.0031527/step, 0.0751744 hours remaining, 239.367188 MB of memory in use. ENERGY: 414160 3953.4885 20704.7832 14572.3951 228.5851 -202825.9745 2770.5784 117.9925 0.0000 51942.7273 -108535.4244 298.5156 -160478.1517 -108168.3260 299.1846 -195.5115 -179.4545 766635.1805 25.1681 25.0754 PRESSURE: 414200 328.148 -85.8823 -91.8628 -45.9775 -209.105 216.107 -159.972 198.978 312.371 GPRESSURE: 414200 309.924 -58.5253 -113.112 23.6885 -71.2118 182.346 -248.264 179.608 294.065 PRESSAVG: 414200 114.617 -25.8817 168.085 4.68474 -116.746 114.33 55.0076 85.6268 -11.0519 GPRESSAVG: 414200 108.221 -26.3144 169.51 -6.63463 -109.969 113.845 37.6005 78.694 -12.234 TIMING: 414200 CPU: 1319.57, 0.00312285/step Wall: 1319.57, 0.00312285/step, 0.0744279 hours remaining, 239.367188 MB of memory in use. ENERGY: 414200 4043.6932 20510.0048 14660.1371 253.7264 -203647.5117 3304.2191 116.2849 0.0000 52206.5288 -108552.9174 300.0316 -160759.4462 -108202.1005 299.4938 143.8046 177.5922 764570.9579 -4.3936 -4.6607 PRESSURE: 414240 -68.6589 -176.39 124.435 -144.996 444.718 19.9566 126.583 15.4296 146.467 GPRESSURE: 414240 37.3841 -228.148 126.699 -214.453 433.82 32.9623 47.3393 187.706 142.175 PRESSAVG: 414240 -8.18855 -8.21284 8.80957 31.9441 0.428015 90.1997 -23.3039 69.496 39.5156 GPRESSAVG: 414240 -3.80001 -13.4432 2.3378 40.8912 -2.80469 98.5467 -2.72736 72.8016 39.2659 TIMING: 414240 CPU: 1319.69, 0.00314939/step Wall: 1319.69, 0.00314939/step, 0.0750254 hours remaining, 239.367188 MB of memory in use. ENERGY: 414240 3983.0335 20758.3928 14578.3266 259.8547 -203814.2280 3368.7718 110.2460 0.0000 52131.6114 -108623.9911 299.6011 -160755.6025 -108265.3943 299.9783 174.1755 204.4599 763645.7703 10.5850 10.8871 PRESSURE: 414280 -100.295 14.6012 -34.309 52.771 -56.4343 -59.4945 29.4933 -29.1726 -66.1741 GPRESSURE: 414280 -131.633 99.5344 -65.1711 162.406 -6.90977 -54.3172 250.786 -78.8083 -19.0192 PRESSAVG: 414280 -28.4087 -151.041 -77.4666 -119.398 52.883 -0.197448 -34.6666 26.7069 38.581 GPRESSAVG: 414280 -25.4714 -149.057 -88.6029 -128.179 50.6063 -9.69685 -34.769 32.7198 37.6879 TIMING: 414280 CPU: 1319.82, 0.00313395/step Wall: 1319.82, 0.00313395/step, 0.0746228 hours remaining, 239.367188 MB of memory in use. ENERGY: 414280 3961.6439 20619.7450 14609.3190 246.8469 -203383.8373 2857.1181 120.0398 0.0000 52163.1900 -108805.9345 299.7826 -160969.1245 -108444.7410 299.8678 -74.3012 -52.5205 763483.5901 21.0185 20.9409 PRESSURE: 414320 -179.421 -111.323 -128.89 -101.091 161.303 -128.083 -7.05028 -153.152 259.401 GPRESSURE: 414320 -36.1847 -168.057 -65.8534 -102.886 101.032 -150.035 19.8804 -55.4255 265.459 PRESSAVG: 414320 -45.8343 -121.966 -81.7681 -99.6669 20.5146 -90.6359 9.62121 -94.1899 1.09485 GPRESSAVG: 414320 -50.6546 -123.811 -67.0743 -90.7243 25.034 -87.8702 3.78072 -102.164 1.91282 TIMING: 414320 CPU: 1319.94, 0.00316897/step Wall: 1319.94, 0.00316897/step, 0.0754215 hours remaining, 239.367188 MB of memory in use. ENERGY: 414320 4025.8329 20594.4479 14611.7658 253.7238 -203495.0422 3273.3254 110.9703 0.0000 51882.3587 -108742.6174 298.1686 -160624.9761 -108383.1237 299.4481 80.4277 110.1022 764045.1346 -8.0750 -7.9026 PRESSURE: 414360 270.576 56.0354 257.849 76.5397 21.535 216.21 335.758 214.131 200.011 GPRESSURE: 414360 237.975 72.709 224.019 11.5058 139.192 89.8651 155.712 338.429 180.526 PRESSAVG: 414360 -92.5499 -11.0372 -106.392 4.10684 135.306 30.8483 -3.32773 17.9317 -17.5518 GPRESSAVG: 414360 -94.5655 -8.25401 -103.113 6.91435 134.602 27.1466 -9.03528 16.4944 -16.4685 TIMING: 414360 CPU: 1320.07, 0.00316579/step Wall: 1320.07, 0.00316579/step, 0.0753105 hours remaining, 239.367188 MB of memory in use. ENERGY: 414360 4002.5147 20609.1846 14642.8043 259.1919 -203141.9126 3012.4250 105.7898 0.0000 51724.7382 -108785.2643 297.2628 -160510.0024 -108424.9809 298.6644 164.0405 185.8978 764373.6862 8.4014 7.8560 PRESSURE: 414400 -194.673 -305.887 -361.183 -293.508 -88.2864 228.879 -298.271 209.914 -185.245 GPRESSURE: 414400 -176.186 -202.22 -327.658 -215.882 -67.4605 196.442 -86.8544 254.751 -137.33 PRESSAVG: 414400 72.5308 -159.348 -28.448 -138.944 -13.5987 32.587 33.3504 20.2681 52.7311 GPRESSAVG: 414400 70.0634 -161.844 -27.5706 -145.827 -12.9038 32.4809 33.7532 19.0427 56.2315 TIMING: 414400 CPU: 1320.19, 0.00312715/step Wall: 1320.19, 0.00312715/step, 0.0743567 hours remaining, 239.367188 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: 414400 4057.0293 20614.8029 14580.1362 236.9116 -203178.6330 2977.4965 115.8563 0.0000 51959.9961 -108636.4041 298.6148 -160596.4002 -108272.8606 298.8803 -156.0682 -126.9923 765368.8303 37.2211 37.7970 PRESSURE: 414440 145.345 -33.7502 -66.0246 -52.9937 -9.15358 30.7877 -36.2829 -58.6244 -401.896 GPRESSURE: 414440 132.187 33.8449 -40.1243 -138.996 66.713 39.7317 39.2923 -45.0629 -377.221 PRESSAVG: 414440 -83.8018 -117.963 -93.4149 -124.851 53.5069 4.0121 -33.4724 -38.1528 -66.908 GPRESSAVG: 414440 -83.048 -108.734 -97.769 -140.02 52.2095 5.17226 -39.3495 -21.7455 -66.237 TIMING: 414440 CPU: 1320.32, 0.00311778/step Wall: 1320.32, 0.00311778/step, 0.0740993 hours remaining, 239.367188 MB of memory in use. ENERGY: 414440 4012.8879 20696.3097 14564.2353 244.5372 -203362.3656 2941.4973 118.6678 0.0000 52068.7422 -108715.4882 299.2398 -160784.2304 -108356.5739 299.1547 -88.5682 -59.4403 763739.1157 -32.4010 -32.3585 PRESSURE: 414480 248.38 64.9918 -118.939 44.3562 -40.0388 126.37 -144.713 1.67791 -439.681 GPRESSURE: 414480 235.294 70.2534 -173.728 0.569381 -4.43179 51.6561 -191.397 -25.0633 -379.671 PRESSAVG: 414480 -20.6091 -41.496 -86.2448 -63.7373 63.9366 106.819 -101.204 -15.525 -22.9366 GPRESSAVG: 414480 -17.0564 -49.3444 -94.3344 -52.4563 61.5272 102.153 -90.7412 -27.6749 -23.7547 TIMING: 414480 CPU: 1320.44, 0.00313279/step Wall: 1320.44, 0.00313279/step, 0.0744213 hours remaining, 239.367188 MB of memory in use. ENERGY: 414480 4048.5101 20733.7847 14557.7031 244.8768 -203358.4574 3130.4617 111.4688 0.0000 51816.5297 -108715.1225 297.7903 -160531.6522 -108359.7777 299.5023 -77.1131 -49.6029 764471.1625 6.7970 6.9054 PRESSURE: 414520 389.392 -105.109 -255.555 -115.585 79.4803 -260.584 -289.016 -393.427 -82.7004 GPRESSURE: 414520 425.509 -98.4874 -134.178 -15.0826 112.631 -245.882 -232.555 -264.686 -49.4279 PRESSAVG: 414520 74.4277 -3.75218 48.1944 -17.4424 -174.268 36.1624 9.29516 -93.1795 -72.4355 GPRESSAVG: 414520 74.1756 -6.45038 57.5259 -7.08163 -171.959 39.41 10.0672 -94.3205 -74.9101 TIMING: 414520 CPU: 1320.57, 0.00312686/step Wall: 1320.57, 0.00312686/step, 0.0742455 hours remaining, 239.367188 MB of memory in use. ENERGY: 414520 3962.7282 20578.4287 14584.2699 239.0105 -203333.7607 3156.5457 114.7019 0.0000 51943.5104 -108754.5655 298.5201 -160698.0759 -108404.1579 299.5347 128.7241 162.9038 763458.1964 -57.4253 -57.5646 PRESSURE: 414560 114.256 57.3454 26.426 31.6895 91.3311 156.809 62.1244 24.475 157.682 GPRESSURE: 414560 180.068 83.1498 -54.1822 91.8366 112.215 105.687 77.9218 -117.186 138.892 PRESSAVG: 414560 -44.0579 -53.2838 27.0202 -70.6764 -39.5949 72.6689 40.1244 -53.3066 -118.221 GPRESSAVG: 414560 -46.2508 -45.0328 19.2188 -76.4852 -38.3044 75.6105 38.5666 -59.4684 -116.851 TIMING: 414560 CPU: 1320.69, 0.00310517/step Wall: 1320.69, 0.00310517/step, 0.0736961 hours remaining, 239.367188 MB of memory in use. ENERGY: 414560 4051.6297 20729.5659 14617.2887 259.6317 -203357.6822 2983.2237 122.6188 0.0000 51787.7713 -108805.9524 297.6250 -160593.7236 -108452.0311 298.8496 121.0896 143.7248 763811.8775 -67.2913 -67.1353 PRESSURE: 414600 115.358 -82.1566 -329.22 -136.976 34.8425 -360.531 -205.357 -468.073 400.992 GPRESSURE: 414600 134.891 -73.835 -198.67 -140.515 102.865 -283.498 -48.6064 -442.889 421.116 PRESSAVG: 414600 -58.5458 8.23284 -62.0099 -26.6601 -88.2455 67.278 4.67396 -55.7069 -29.9154 GPRESSAVG: 414600 -58.7935 14.7099 -56.3777 -31.0715 -86.0974 69.5814 1.55988 -41.2766 -32.3294 TIMING: 414600 CPU: 1320.82, 0.00309442/step Wall: 1320.82, 0.00309442/step, 0.0734065 hours remaining, 239.367188 MB of memory in use. ENERGY: 414600 3957.3078 20457.3463 14592.7760 225.4437 -203769.4953 3400.8481 118.7657 0.0000 52257.2671 -108759.7407 300.3232 -161017.0077 -108395.1771 298.7292 183.7309 219.6239 763802.1884 -58.9022 -59.0734 PRESSURE: 414640 -193.304 267.534 182.541 185.834 17.4974 -255.671 268.944 -287.757 -101.983 GPRESSURE: 414640 -209.027 275.181 104.39 88.6224 11.274 -338.592 92.6721 -383.163 -21.2165 PRESSAVG: 414640 33.0412 49.6788 -95.6998 -26.4291 60.6478 -57.0942 26.781 -127.01 8.83849 GPRESSAVG: 414640 39.3824 36.4038 -98.8275 -29.104 54.0526 -62.0152 23.0898 -141.631 8.13061 TIMING: 414640 CPU: 1320.94, 0.00312432/step Wall: 1320.94, 0.00312432/step, 0.0740811 hours remaining, 239.367188 MB of memory in use. ENERGY: 414640 3975.7655 20501.7054 14587.2624 257.4153 -203268.5790 2916.5982 117.7944 0.0000 52056.9116 -108855.1262 299.1718 -160912.0378 -108490.3898 299.0799 -92.5964 -72.9899 764466.5854 34.1758 33.8552 PRESSURE: 414680 -447.138 -150.458 -190.019 -200.05 -232.918 -289.548 -196.866 -213.115 -325.184 GPRESSURE: 414680 -367.278 17.1288 -79.2614 -278.395 -236.417 -255.179 -233.752 -245.727 -321.786 PRESSAVG: 414680 -16.0769 42.3185 -23.899 -20.0067 28.6737 -152.625 14.0685 -121.61 -1.76817 GPRESSAVG: 414680 -21.6794 46.192 -20.1663 -17.0405 35.5634 -150.809 22.4734 -115.428 -1.50534 TIMING: 414680 CPU: 1321.07, 0.0031244/step Wall: 1321.07, 0.0031244/step, 0.0740483 hours remaining, 239.367188 MB of memory in use. ENERGY: 414680 4048.0411 20520.4473 14614.3447 250.7402 -202999.9569 2798.0135 116.3303 0.0000 51846.8387 -108805.2010 297.9645 -160652.0397 -108450.1612 298.4947 -335.0801 -308.4939 765714.7865 3.6095 4.1262 PRESSURE: 414720 -386.046 104.914 134.54 139.774 -295.441 -89.9778 32.3533 -28.7208 36.8801 GPRESSURE: 414720 -251.963 44.6322 15.4535 33.0433 -297.645 -81.3336 -9.99198 -90.5616 -26.5361 PRESSAVG: 414720 -73.9554 13.783 -4.29398 2.22381 -0.953529 -81.1807 -61.0193 -7.06388 -34.0121 GPRESSAVG: 414720 -63.6829 11.5722 -9.04567 6.86724 -7.6887 -75.7323 -61.7763 -10.2445 -38.8659 TIMING: 414720 CPU: 1321.19, 0.00312013/step Wall: 1321.19, 0.00312012/step, 0.0739121 hours remaining, 239.367188 MB of memory in use. ENERGY: 414720 4051.6994 20546.4419 14575.1799 246.9544 -203333.9641 3026.7592 118.5435 0.0000 51956.3928 -108811.9930 298.5941 -160768.3858 -108453.1211 298.6712 -214.8691 -192.0480 765091.0989 -36.3070 -36.7458 PRESSURE: 414760 -421.643 -120.747 188.747 -26.2698 181.787 134.272 79.2619 143.571 173.003 GPRESSURE: 414760 -357.772 -86.5039 281.201 64.9999 131.47 86.4268 72.9758 191.66 226.979 PRESSAVG: 414760 -130.436 -59.6785 137.471 8.09932 77.5976 3.60997 23.6727 41.7282 95.5753 GPRESSAVG: 414760 -133.418 -52.6263 137.988 8.38673 74.9851 -4.10981 28.1713 36.2873 100.324 TIMING: 414760 CPU: 1321.32, 0.00310826/step Wall: 1321.32, 0.00310827/step, 0.0735969 hours remaining, 239.367188 MB of memory in use. ENERGY: 414760 3977.0333 20596.1583 14598.9489 253.9781 -203178.3802 2996.0224 113.1607 0.0000 51865.5580 -108777.5206 298.0721 -160643.0786 -108409.7521 298.3151 -22.2846 0.2255 764375.7690 14.2457 13.9638 PRESSURE: 414800 96.9264 -186.468 -94.3673 -103.164 141.022 202.035 -151.952 187.71 -178.392 GPRESSURE: 414800 80.6609 -164.93 -128.856 -52.4555 148.387 134.21 -202.136 141.537 -97.1586 PRESSAVG: 414800 -63.424 -154.947 98.4019 -63.2977 88.3581 139.721 12.6693 144.129 -50.1004 GPRESSAVG: 414800 -70.1408 -154.425 100.273 -69.7355 92.7662 135.384 9.21282 161.763 -46.4388 TIMING: 414800 CPU: 1321.44, 0.00314538/step Wall: 1321.44, 0.00314538/step, 0.0744407 hours remaining, 239.367188 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: 414800 3999.8081 20569.8553 14574.1628 259.7513 -203155.7111 3148.9785 110.5750 0.0000 51842.5434 -108650.0368 297.9398 -160492.5801 -108289.1794 298.7224 19.8521 43.9630 764413.4668 -8.3888 -7.9378 PRESSURE: 414840 331.6 -152.582 -62.8343 -83.9694 61.1253 177.185 -100.523 118.165 178.572 GPRESSURE: 414840 380.318 -132.999 -107.224 -30.9244 178.587 187.741 -153.158 111.556 88.3191 PRESSAVG: 414840 60.1436 -41.1498 6.55049 34.8533 -93.0827 130.545 -38.5213 82.6193 29.0209 GPRESSAVG: 414840 58.0072 -37.2819 5.7121 30.0227 -87.8236 134.043 -40.3812 78.303 25.5999 TIMING: 414840 CPU: 1321.57, 0.00312201/step Wall: 1321.57, 0.00312201/step, 0.0738529 hours remaining, 239.367188 MB of memory in use. ENERGY: 414840 3981.5113 20460.0056 14569.8053 264.4462 -203148.7808 3051.7981 113.8999 0.0000 52134.2280 -108573.0863 299.6161 -160707.3143 -108206.4431 299.1224 190.4322 215.7413 764085.1340 -1.3061 -1.4055 PRESSURE: 414880 -288.532 169.506 -68.474 188.904 143.953 186.361 -88.8609 112.953 331.241 GPRESSURE: 414880 -242.428 67.7995 -138.346 202.787 140.558 291.831 -44.8898 13.4413 374.846 PRESSAVG: 414880 -104.282 -128.623 -60.252 -81.1784 144.216 55.2443 -90.189 -16.8897 -46.0665 GPRESSAVG: 414880 -97.926 -136.652 -57.0609 -73.6271 139.529 62.6283 -83.9766 -22.2362 -46.3381 TIMING: 414880 CPU: 1321.69, 0.00316444/step Wall: 1321.69, 0.00316443/step, 0.0748213 hours remaining, 239.367188 MB of memory in use. ENERGY: 414880 3997.7480 20548.6898 14539.8059 254.7846 -203276.1272 3092.3053 122.1305 0.0000 52176.3818 -108544.2814 299.8584 -160720.6632 -108182.2843 298.9666 62.2210 90.9921 763856.2723 -2.0441 -1.5783 PRESSURE: 414920 -28.1306 -227.934 83.3351 -236.972 -295.099 79.7584 116.986 50.7858 124.064 GPRESSURE: 414920 -26.9562 -282.943 49.9994 -200.311 -277.219 49.2041 144.22 98.1452 179.479 PRESSAVG: 414920 50.2826 -85.938 -17.5939 -89.7769 -64.446 115.733 -8.08349 65.6743 16.4099 GPRESSAVG: 414920 49.6433 -90.6337 -26.3254 -81.7638 -64.9289 112.319 -8.82082 61.178 16.4313 TIMING: 414920 CPU: 1321.82, 0.00321427/step Wall: 1321.82, 0.00321427/step, 0.075964 hours remaining, 239.367188 MB of memory in use. ENERGY: 414920 4015.6669 20574.6218 14524.0821 247.7900 -203323.4442 3043.3323 117.8514 0.0000 52075.5454 -108724.5545 299.2789 -160800.0998 -108364.7262 299.6308 -66.3888 -41.5657 764093.5675 0.7488 0.3819 PRESSURE: 414960 79.1312 -112.934 -222.759 -136.242 -50.6212 142.743 -215.592 150.262 190.353 GPRESSURE: 414960 27.7802 -36.6949 -203.419 -151.19 56.3045 151.773 -180.733 148.655 212.957 PRESSAVG: 414960 -46.8167 -20.3682 -42.7456 -37.0161 41.1595 -61.5047 -23.9673 -51.4145 40.3172 GPRESSAVG: 414960 -47.3891 -12.4757 -36.8123 -42.1874 46.5941 -66.3077 -30.3328 -41.0303 36.3332 TIMING: 414960 CPU: 1321.95, 0.00317416/step Wall: 1321.95, 0.00317416/step, 0.0749808 hours remaining, 239.367188 MB of memory in use. ENERGY: 414960 3990.6534 20572.4117 14646.5942 236.2696 -203548.4123 3122.0377 109.2202 0.0000 52096.6466 -108774.5789 299.4001 -160871.2255 -108408.8942 299.0684 72.9544 99.0140 762913.7835 11.5533 11.8461 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 415000 -32.852 -59.6025 187.86 -56.6187 -266.195 -21.8124 187.264 -26.2306 -66.0267 GPRESSURE: 415000 173.466 -148.666 207.523 -29.6173 -325.174 -12.5578 154.521 46.7929 -133.955 PRESSAVG: 415000 106.917 -7.1946 140.393 -13.078 -37.9286 31.1876 143.996 24.7374 -40.3255 GPRESSAVG: 415000 106.463 -8.21251 144.401 -21.0593 -44.4303 36.9414 140.424 16.4289 -35.7165 TIMING: 415000 CPU: 1322.11, 0.00408416/step Wall: 1322.11, 0.00408416/step, 0.0964314 hours remaining, 239.570312 MB of memory in use. ENERGY: 415000 3995.5440 20615.6289 14508.6824 248.1367 -203209.7817 2938.3573 115.9086 0.0000 52069.1455 -108718.3784 299.2421 -160787.5238 -108339.2226 298.8460 -121.6911 -95.2210 762027.3554 9.5544 8.7720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 415040 358.688 3.32827 260.245 14.348 -171.068 -26.8501 235.573 20.6778 -190.133 GPRESSURE: 415040 297.548 -21.4555 271.767 80.2735 -64.3059 -59.4144 148.061 50.9133 -144.858 PRESSAVG: 415040 103.838 -41.7013 22.3996 -45.5311 -158.506 -44.3361 19.7386 -30.0182 24.3651 GPRESSAVG: 415040 105.407 -38.4648 10.4573 -38.6818 -153.417 -52.7027 24.9971 -25.4382 19.3291 TIMING: 415040 CPU: 1322.25, 0.00336693/step Wall: 1322.25, 0.00336693/step, 0.0794596 hours remaining, 239.570312 MB of memory in use. ENERGY: 415040 3959.8187 20491.1973 14514.2898 254.0498 -203270.6460 2971.2218 123.7232 0.0000 52115.9172 -108840.4282 299.5109 -160956.3454 -108483.4830 299.1827 -0.8378 29.4612 763007.7662 -10.1009 -9.5606 PRESSURE: 415080 97.8023 -41.7536 -8.51737 -21.663 225.529 220.931 -18.6576 267.116 406.588 GPRESSURE: 415080 185.059 -36.5473 -66.4359 -138.001 196.907 198.797 10.6474 318.074 435.018 PRESSAVG: 415080 -0.489707 -55.0369 77.6783 -35.8912 -66.0863 98.0637 54.3465 145.011 -58.029 GPRESSAVG: 415080 0.628412 -58.7981 86.2973 -42.7366 -73.1892 100.442 40.1188 140.091 -53.8712 TIMING: 415080 CPU: 1322.38, 0.00322102/step Wall: 1322.38, 0.00322102/step, 0.0759804 hours remaining, 239.570312 MB of memory in use. ENERGY: 415080 3870.1799 20649.7460 14506.8042 244.9359 -202789.6190 2702.2999 118.6444 0.0000 51881.8618 -108815.1469 298.1658 -160697.0086 -108452.0786 298.8305 243.3065 272.3277 764250.3821 -41.5350 -42.1440 PRESSURE: 415120 65.5424 -39.5249 73.0054 -51.6148 321.318 170.05 52.1805 209.628 125.323 GPRESSURE: 415120 138.239 -29.7684 -37.7408 -107.411 288.77 154.557 26.4391 220.678 158.485 PRESSAVG: 415120 -35.7768 -56.847 23.622 -51.9849 46.1811 -68.6708 13.627 -23.957 -12.1449 GPRESSAVG: 415120 -38.3683 -61.105 19.29 -48.7788 54.6382 -61.5237 27.4146 -22.8246 -16.6009 TIMING: 415120 CPU: 1322.5, 0.00315162/step Wall: 1322.5, 0.00315162/step, 0.0743083 hours remaining, 239.570312 MB of memory in use. ENERGY: 415120 3930.7757 20536.5677 14513.4896 267.4745 -203256.0579 3174.9106 111.1811 0.0000 51902.7831 -108818.8757 298.2860 -160721.6588 -108456.8865 298.1886 170.7277 195.1645 763488.6346 -0.5802 -0.1103 PRESSURE: 415160 -192.51 -70.4279 -219.432 -98.6357 240.945 36.0455 -173.158 93.1827 71.148 GPRESSURE: 415160 7.28542 -57.8582 -173.638 -100.253 207.576 11.8193 4.99331 106.574 -11.0442 PRESSAVG: 415160 -78.7334 -96.4521 -5.04712 -122.631 99.7022 74.9694 1.77348 117.594 41.1919 GPRESSAVG: 415160 -76.0943 -93.3637 1.91768 -126.814 95.7359 70.9493 8.73642 114.131 43.5746 TIMING: 415160 CPU: 1322.63, 0.00319484/step Wall: 1322.63, 0.00319484/step, 0.0752918 hours remaining, 239.570312 MB of memory in use. ENERGY: 415160 3916.0259 20600.8089 14535.7555 234.0330 -203460.8866 3292.3999 104.5437 0.0000 51968.0919 -108809.2277 298.6613 -160777.3197 -108445.2248 298.4704 39.8610 67.9391 763430.6256 20.7202 21.0721 PRESSURE: 415200 -23.2881 134.469 -360.953 109.89 -94.8115 -45.4702 -284.616 -4.91851 -272.498 GPRESSURE: 415200 -60.7924 193.394 -374.019 -1.23118 -71.7235 -101.677 -291.224 48.6209 -176.199 PRESSAVG: 415200 -8.60557 -82.011 -72.4697 -108.144 77.5795 -2.84601 0.782612 43.276 35.3 GPRESSAVG: 415200 -10.0801 -82.9063 -77.5474 -108.269 79.2795 -3.19366 -5.04625 50.8917 33.4677 TIMING: 415200 CPU: 1322.76, 0.00315144/step Wall: 1322.76, 0.00315144/step, 0.074234 hours remaining, 239.570312 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: 415200 3995.9138 20535.3538 14578.3181 259.1660 -203076.1513 2735.7226 108.4548 0.0000 52082.6847 -108780.5375 299.3199 -160863.2222 -108426.6265 299.0500 -130.1991 -102.9050 764011.5744 34.7580 34.2224 PRESSURE: 415240 82.4454 71.0832 179.574 31.3487 158.796 322.602 244.777 374.584 148.516 GPRESSURE: 415240 113.137 62.8711 191.725 -4.25202 181.334 322.618 139.078 231.02 190.148 PRESSAVG: 415240 -56.913 36.4055 -95.8888 0.425536 11.4177 110.477 -9.55442 160.983 -0.877992 GPRESSAVG: 415240 -59.0293 33.0362 -89.0346 0.959619 8.58413 108.427 -17.1786 152.32 3.62351 TIMING: 415240 CPU: 1322.88, 0.00315152/step Wall: 1322.88, 0.00315152/step, 0.0742007 hours remaining, 239.570312 MB of memory in use. ENERGY: 415240 4017.6627 20500.1287 14576.7263 222.6106 -203010.2728 2764.9587 106.7208 0.0000 52105.7820 -108715.6830 299.4526 -160821.4650 -108354.6991 299.0323 129.9191 161.5396 764226.5285 -15.4578 -15.6072 PRESSURE: 415280 -49.8873 -60.0191 -211.437 -123.581 -220.451 -34.5919 -223.398 57.0291 -77.8696 GPRESSURE: 415280 -10.4327 -62.1308 -238.221 19.9645 -234.801 99.3057 -214.254 85.4534 -41.3014 PRESSAVG: 415280 -72.623 58.0006 -60.7766 4.53725 39.9335 -58.2435 -58.2551 10.7267 4.60941 GPRESSAVG: 415280 -72.2198 54.3082 -64.6653 20.5647 39.067 -54.1808 -51.9341 19.9793 4.41327 TIMING: 415280 CPU: 1323.01, 0.00314982/step Wall: 1323.01, 0.00314982/step, 0.0741257 hours remaining, 239.570312 MB of memory in use. ENERGY: 415280 4004.2466 20615.2722 14556.6148 251.3296 -203514.1228 3036.2471 111.1884 0.0000 52082.5922 -108856.6318 299.3194 -160939.2240 -108491.7642 298.8309 -116.0692 -95.5118 764172.1709 -9.3600 -9.5799 PRESSURE: 415320 -185.457 38.9125 104.459 24.4531 -100.084 -99.2767 71.5211 37.6177 -418.71 GPRESSURE: 415320 -161.538 -15.8402 177.873 -22.0236 -103.823 9.82442 29.8633 -226.847 -347.334 PRESSAVG: 415320 51.763 46.5514 -131.049 2.72316 91.1505 -32.3056 -158.508 81.8485 -7.98978 GPRESSAVG: 415320 52.5286 50.1469 -137.095 -1.02063 95.7518 -30.5005 -160.345 69.9494 -11.5455 TIMING: 415320 CPU: 1323.13, 0.00313373/step Wall: 1323.13, 0.00313373/step, 0.0737122 hours remaining, 239.570312 MB of memory in use. ENERGY: 415320 4013.3191 20567.7079 14553.8465 253.9614 -203339.8412 3099.7289 119.5522 0.0000 51977.9787 -108753.7464 298.7182 -160731.7251 -108392.2007 299.1305 -234.7502 -204.2317 763895.7050 44.9746 45.5783 PRESSURE: 415360 -344.516 -121.246 -109.223 -76.8119 336.297 104.014 -106.967 217.725 269.807 GPRESSURE: 415360 -230.03 -178.642 -61.6132 -34.2446 263.4 171.301 -172.095 202.443 311.233 PRESSAVG: 415360 -74.8284 -94.009 -97.2649 -74.0044 -23.2327 -159.017 -100.396 -24.7395 25.1546 GPRESSAVG: 415360 -68.928 -100.696 -98.8439 -79.3454 -33.3852 -164.701 -91.7478 -21.659 29.9079 TIMING: 415360 CPU: 1323.26, 0.00309919/step Wall: 1323.26, 0.00309919/step, 0.0728655 hours remaining, 239.570312 MB of memory in use. ENERGY: 415360 4001.5121 20486.2236 14642.1820 254.5102 -203307.8531 3108.0031 118.9957 0.0000 51875.3024 -108821.1240 298.1281 -160696.4264 -108463.6316 298.1423 87.1962 114.8677 764879.2074 -24.3022 -24.1351 PRESSURE: 415400 162.48 254.527 -24.9508 293.359 -148.495 35.3276 -27.687 77.8495 -19.9733 GPRESSURE: 415400 121.793 300.896 65.4053 211.697 -22.8231 21.8816 -110.216 -6.53618 -18.7224 PRESSAVG: 415400 104.785 -64.2328 -24.4912 -24.6338 53.7488 91.6919 -22.0921 167.506 11.1548 GPRESSAVG: 415400 96.6145 -51.7532 -20.7057 -22.7319 60.4188 96.4222 -41.2159 168.76 11.5381 TIMING: 415400 CPU: 1323.38, 0.00313513/step Wall: 1323.38, 0.00313513/step, 0.0736757 hours remaining, 239.570312 MB of memory in use. ENERGY: 415400 3985.7788 20569.3086 14564.4601 269.9143 -203399.4911 3057.9642 119.4217 0.0000 52103.1671 -108729.4763 299.4376 -160832.6434 -108369.3494 299.5117 -1.9962 26.7490 764456.4387 56.5628 56.1905 PRESSURE: 415440 -18.202 209.301 242.158 281.131 -92.7619 -88.7655 250.315 -143.289 46.782 GPRESSURE: 415440 53.793 174.17 257.421 221.157 -68.1338 -48.988 222.199 -62.5245 31.2899 PRESSAVG: 415440 -3.76007 44.2399 111.718 102.34 -55.3154 30.4282 113.025 30.241 -11.5928 GPRESSAVG: 415440 0.970668 38.0663 117.358 105.424 -57.631 19.7052 122.087 36.3281 -15.3096 TIMING: 415440 CPU: 1323.51, 0.00313314/step Wall: 1323.51, 0.00313314/step, 0.0735941 hours remaining, 239.570312 MB of memory in use. ENERGY: 415440 3974.6814 20642.3003 14543.1720 245.9376 -202904.1744 2803.5033 119.2603 0.0000 51767.1398 -108808.1797 297.5065 -160575.3195 -108444.7104 299.0356 -21.3939 5.6497 764913.9055 -23.5561 -23.9900 PRESSURE: 415480 -169.721 -366.813 -92.6652 -292.418 9.03619 153.795 -48.4958 92.2408 -67.1618 GPRESSURE: 415480 -163.63 -300.722 -145.884 -188.01 -9.55428 100.278 -21.1517 -63.3762 -3.15763 PRESSAVG: 415480 -14.2782 -128.443 64.7423 -46.7514 127.078 -19.1912 87.4801 -89.0041 39.9657 GPRESSAVG: 415480 -16.3016 -122.03 56.055 -56.8758 125.116 -6.25312 92.6305 -93.7026 42.6992 TIMING: 415480 CPU: 1323.64, 0.00319747/step Wall: 1323.64, 0.00319747/step, 0.0750694 hours remaining, 239.570312 MB of memory in use. ENERGY: 415480 4053.0423 20608.4794 14598.1348 257.0517 -202989.6098 2785.4454 120.2403 0.0000 51813.3271 -108753.8889 297.7719 -160567.2160 -108398.5500 298.2859 -75.9488 -58.7807 762945.4617 50.9219 50.5045 PRESSURE: 415520 -100.102 -128.162 79.1726 -95.7089 -705.696 -104.619 107.743 -72.9837 -95.0425 GPRESSURE: 415520 -34.6165 -157.195 92.0252 -42.6926 -701.754 -77.3369 -19.1672 -121.479 -53.8919 PRESSAVG: 415520 -102.07 -153.135 52.7331 -102.1 41.8052 -31.3796 92.1171 -47.3212 23.764 GPRESSAVG: 415520 -99.1505 -163.134 62.5303 -93.0768 37.0398 -40.1219 89.6123 -42.1195 27.9499 TIMING: 415520 CPU: 1323.76, 0.00315262/step Wall: 1323.76, 0.00315263/step, 0.0739816 hours remaining, 239.570312 MB of memory in use. ENERGY: 415520 4009.6389 20636.1189 14548.5665 241.0492 -202651.1344 2536.7390 98.1389 0.0000 51937.7171 -108643.1658 298.4868 -160580.8830 -108275.4202 298.0646 -300.2802 -263.4210 764337.2084 -12.1668 -11.3869 PRESSURE: 415560 144.911 -15.67 73.9048 -68.7894 21.6748 -65.2114 121.828 -1.09789 -77.5696 GPRESSURE: 415560 118.751 36.2084 133.135 -17.436 76.5063 -14.0814 116.068 -44.2647 -42.3394 PRESSAVG: 415560 97.6061 -26.9635 87.4998 -25.6523 -122.525 -130.278 114.559 -67.5638 5.73989 GPRESSAVG: 415560 90.8447 -31.1927 87.1954 -19.5473 -112.929 -132.878 111.518 -52.0413 3.27912 TIMING: 415560 CPU: 1323.89, 0.00312977/step Wall: 1323.89, 0.00312977/step, 0.0734106 hours remaining, 239.570312 MB of memory in use. ENERGY: 415560 3904.8416 20646.1062 14499.8993 243.3277 -202661.7213 2606.9202 105.8967 0.0000 52088.9366 -108565.7930 299.3558 -160654.7296 -108202.2155 298.2110 29.6720 50.9726 764257.0398 -6.3931 -6.2684 PRESSURE: 415600 84.521 21.9706 -72.8905 -93.6438 60.4141 -99.8535 -13.5885 -89.1096 16.6903 GPRESSURE: 415600 141.672 43.855 -28.9224 -250.317 120.423 -43.9717 127.683 53.9734 -4.18661 PRESSAVG: 415600 -6.87459 2.99948 -15.9366 -93.5765 -42.72 -118.256 54.565 -71.973 -54.0033 GPRESSAVG: 415600 -5.09401 11.2518 -18.6565 -98.4119 -42.0522 -111.453 62.5544 -85.6801 -56.245 TIMING: 415600 CPU: 1324.02, 0.00317863/step Wall: 1324.02, 0.00317863/step, 0.0745212 hours remaining, 239.570312 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: 415600 3985.9776 20759.4984 14521.6546 244.6619 -203071.3403 2944.2511 121.6896 0.0000 51948.2116 -108545.3955 298.5471 -160493.6071 -108180.8366 298.9688 53.8751 85.9694 764803.5240 -34.5326 -34.4637 PRESSURE: 415640 166.779 -17.1133 162.095 -106.128 172.017 124.181 131.182 86.3427 70.9705 GPRESSURE: 415640 214.872 -46.969 166.081 -155.288 192.297 49.8402 47.9801 64.1345 74.5667 PRESSAVG: 415640 -36.1296 8.56959 112.164 -99.4241 11.9244 4.30675 122.686 -18.952 -65.2837 GPRESSAVG: 415640 -31.5355 9.84164 121.682 -113.906 4.6589 4.42794 116.962 -20.1109 -62.1782 TIMING: 415640 CPU: 1324.14, 0.00318134/step Wall: 1324.14, 0.00318134/step, 0.0745493 hours remaining, 239.570312 MB of memory in use. ENERGY: 415640 3986.6119 20519.7101 14542.9594 248.9385 -203348.7043 3261.3628 127.3171 0.0000 52138.4339 -108523.3706 299.6403 -160661.8044 -108155.0467 299.5361 136.5890 160.5786 764337.9927 -29.8296 -29.6850 PRESSURE: 415680 -199.371 126.403 -111.76 68.121 -74.6799 214.305 -117.765 196.362 81.3484 GPRESSURE: 415680 -152.698 160.369 14.3539 33.8449 -119.82 203.291 -278.966 207.356 159.769 PRESSAVG: 415680 -52.0185 -0.11033 87.0284 -73.3653 -30.0571 68.055 65.8267 36.7152 23.4878 GPRESSAVG: 415680 -54.8282 -2.28071 73.0875 -59.8646 -27.8332 65.5773 74.6811 29.5551 23.0454 TIMING: 415680 CPU: 1324.27, 0.00315552/step Wall: 1324.27, 0.00315551/step, 0.0739092 hours remaining, 239.570312 MB of memory in use. ENERGY: 415680 3964.5575 20468.6416 14535.9543 228.7217 -203033.5203 3091.0406 122.3930 0.0000 52197.0740 -108425.1376 299.9773 -160622.2116 -108060.2377 298.9758 -64.2342 -37.5829 766389.2836 -19.5292 -19.8720 PRESSURE: 415720 255.199 27.8138 151.163 -3.01347 -45.4528 140.168 204.976 105.604 -103.913 GPRESSURE: 415720 333.856 45.9999 114.627 -46.2016 -45.3268 154.678 113.66 217.201 -110.23 PRESSAVG: 415720 63.1582 13.7429 98.061 -27.9012 -81.8625 32.1148 114.173 20.0503 39.3947 GPRESSAVG: 415720 62.1596 16.1284 108.498 -27.563 -81.5022 32.8491 99.5758 26.8661 39.9357 TIMING: 415720 CPU: 1324.39, 0.00314695/step Wall: 1324.39, 0.00314695/step, 0.0736737 hours remaining, 239.570312 MB of memory in use. ENERGY: 415720 4042.9793 20578.8257 14596.1140 258.5043 -203179.4182 3251.6288 128.6113 0.0000 51890.1497 -108432.6049 298.2134 -160322.7547 -108062.7574 299.3848 35.2780 59.4330 765626.7377 6.8968 6.8644 PRESSURE: 415760 23.5486 -251.712 -141.55 -281.643 -141.593 257.819 -83.7037 153.9 205.533 GPRESSURE: 415760 97.8625 -293.371 -188.123 -280.487 -92.2198 266.85 -40.775 81.046 164.685 PRESSAVG: 415760 52.9 17.5508 -46.8763 -14.8211 -17.9959 8.11868 18.3823 -70.0939 4.55404 GPRESSAVG: 415760 51.1487 20.9455 -58.1206 -20.3069 -15.8406 5.89509 26.9694 -67.5992 2.91211 TIMING: 415760 CPU: 1324.52, 0.00314386/step Wall: 1324.52, 0.00314385/step, 0.0735662 hours remaining, 239.773438 MB of memory in use. ENERGY: 415760 4039.3928 20609.8973 14531.8860 248.4313 -203030.8734 3075.1924 122.3743 0.0000 52023.8456 -108379.8536 298.9818 -160403.6992 -108013.1420 299.3742 29.1630 56.7759 765743.3531 13.1527 12.7401 PRESSURE: 415800 161.616 92.46 -105.028 81.1926 71.1955 63.6036 -13.5951 -78.5171 22.998 GPRESSURE: 415800 126.518 126.166 -99.684 120.46 197.436 42.219 -152.574 -35.3197 -0.344341 PRESSAVG: 415800 -25.0818 32.2495 -98.3818 14.4511 123.715 2.7624 -25.8366 -112.563 -27.8937 GPRESSAVG: 415800 -24.4855 23.6345 -88.8088 16.5345 125.487 6.67001 -29.1183 -113.384 -29.4785 TIMING: 415800 CPU: 1324.64, 0.00310646/step Wall: 1324.64, 0.00310646/step, 0.0726567 hours remaining, 239.773438 MB of memory in use. ENERGY: 415800 3983.6772 20635.6417 14461.6966 273.2516 -202997.6655 3057.5822 113.1216 0.0000 52090.6554 -108382.0391 299.3657 -160472.6946 -108015.1392 299.6208 85.2699 107.8700 765322.6107 23.5798 23.8409 PRESSURE: 415840 -249.113 33.9131 -31.73 46.9481 -247.726 168.93 -4.97068 -27.722 272.257 GPRESSURE: 415840 -146.703 63.8041 -36.6768 64.8805 -180.088 146.02 -67.8572 103.342 199.122 PRESSAVG: 415840 -81.5752 50.5794 -133.375 53.8627 -38.9339 194.897 -62.1682 16.4617 21.2 GPRESSAVG: 415840 -79.6713 50.1814 -136.428 48.3221 -42.6679 182.39 -53.6398 14.8136 22.1478 TIMING: 415840 CPU: 1324.77, 0.00310886/step Wall: 1324.77, 0.00310886/step, 0.0726781 hours remaining, 239.773438 MB of memory in use. ENERGY: 415840 3913.4069 20551.1075 14522.9914 234.7794 -202775.4250 2694.0809 112.4304 0.0000 52417.9785 -108328.6502 301.2468 -160746.6286 -107952.8075 299.7218 -74.8609 -42.5562 766510.7085 -33.1030 -33.3971 PRESSURE: 415880 -48.4011 -4.91099 -15.62 -0.194049 -79.2607 109.583 -8.35247 -22.931 -110.14 GPRESSURE: 415880 61.4908 35.5869 -32.7454 -76.0391 -106.586 119.287 -1.87193 -80.6946 -114.505 PRESSAVG: 415880 -80.7244 -67.6707 -47.6741 -53.8051 62.7859 133.783 -45.3122 -42.3179 -11.0299 GPRESSAVG: 415880 -82.4257 -66.5203 -47.442 -51.1326 69.1181 143.864 -47.8679 -45.5694 -14.8268 TIMING: 415880 CPU: 1324.89, 0.00311396/step Wall: 1324.89, 0.00311396/step, 0.0727629 hours remaining, 239.773438 MB of memory in use. ENERGY: 415880 3980.1315 20591.2412 14548.8484 254.5653 -203090.5673 3165.6889 113.6552 0.0000 52181.5300 -108254.9068 299.8880 -160436.4368 -107896.6032 300.2150 -79.2672 -53.2004 766806.3734 -9.6562 -9.3781 PRESSURE: 415920 -17.4109 74.8029 -122.418 15.879 -349.361 13.0919 -72.437 -13.5676 -4.89569 GPRESSURE: 415920 62.8072 94.4169 -113.62 65.8895 -392.904 -21.77 -26.3752 -27.0767 35.2449 PRESSAVG: 415920 98.083 1.23394 -82.2436 -25.7972 -68.163 98.6963 -64.5119 24.2844 25.8268 GPRESSAVG: 415920 103.364 3.79202 -87.8128 -17.7233 -73.8048 100.533 -63.3433 22.0472 24.9479 TIMING: 415920 CPU: 1325.02, 0.00313656/step Wall: 1325.02, 0.00313656/step, 0.0732562 hours remaining, 239.773438 MB of memory in use. ENERGY: 415920 4003.5402 20659.2377 14550.1935 250.1572 -202857.7839 2832.2047 113.1685 0.0000 52209.0661 -108240.2160 300.0462 -160449.2821 -107875.2539 300.3963 -123.8891 -98.2839 765935.2456 18.5823 18.1690 PRESSURE: 415960 -288.449 11.8621 -273.476 -67.9161 51.5833 -3.97014 -155.221 32.191 -74.095 GPRESSURE: 415960 -220.232 -27.1191 -329.525 -130.703 3.05891 8.89936 -190.995 -26.8428 -15.6586 PRESSAVG: 415960 4.25956 76.6807 -256.072 4.44947 -79.9946 -42.6801 -154.154 -27.3768 -1.1503 GPRESSAVG: 415960 0.89452 73.8864 -251.948 -8.10206 -79.2708 -36.1641 -160.557 -25.8348 3.71031 TIMING: 415960 CPU: 1325.14, 0.00314486/step Wall: 1325.14, 0.00314486/step, 0.0734149 hours remaining, 239.773438 MB of memory in use. ENERGY: 415960 3981.8469 20557.7046 14627.6559 254.0132 -202963.7066 3104.4689 122.2776 0.0000 52060.2467 -108255.4928 299.1910 -160315.7395 -107899.3907 299.2009 -103.6537 -77.6106 766240.6095 -25.6285 -24.8887 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 416000 WRITING COORDINATES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART COORDINATES PRESSURE: 416000 60.5255 79.8845 21.0455 12.5636 133.674 36.1737 99.1081 111.066 -266.942 GPRESSURE: 416000 142.631 119.074 17.4007 -21.1163 83.5762 3.32467 171.288 152.765 -220.779 PRESSAVG: 416000 31.6569 14.4569 19.3499 -61.7597 34.3293 24.2661 120.898 93.3034 -13.9338 GPRESSAVG: 416000 39.9244 19.0278 19.5588 -56.762 28.6592 14.0526 123.595 94.7227 -16.0399 TIMING: 416000 CPU: 1325.34, 0.00477876/step Wall: 1325.34, 0.00477876/step, 0.111504 hours remaining, 239.773438 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: 416000 3968.0122 20650.9313 14612.3996 252.9357 -202957.6435 3078.8543 118.5304 0.0000 52056.8238 -108219.1562 299.1713 -160275.9800 -107863.3504 299.8667 -24.2476 1.8095 765653.9052 17.3508 17.5146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 416000 WRITING VELOCITIES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416040 125.155 44.1929 157.09 -6.58061 345.565 -177.896 225.953 -174.288 78.2489 GPRESSURE: 416040 180.879 27.5131 148.782 -111.559 388.041 -169.137 219.137 -185.386 55.9983 PRESSAVG: 416040 -31.5192 -0.749335 -94.1421 -66.7435 101.389 -88.093 -25.5225 -46.2554 -44.0322 GPRESSAVG: 416040 -43.1992 2.18343 -92.7282 -58.8867 104.091 -78.7653 -28.0519 -46.7821 -34.4721 TIMING: 416040 CPU: 1325.47, 0.00337909/step Wall: 1325.47, 0.0033791/step, 0.078808 hours remaining, 239.773438 MB of memory in use. ENERGY: 416040 3996.1653 20704.4678 14488.7383 233.8510 -202698.5626 3123.9263 110.4249 0.0000 51805.0578 -108235.9314 297.7244 -160040.9891 -107885.6862 299.6461 182.9895 208.3062 765537.8343 8.6124 8.8066 PRESSURE: 416080 -163.872 123.419 -5.68082 112.198 211.619 84.752 72.2153 31.4115 116.473 GPRESSURE: 416080 -130.225 111.323 9.65172 61.9912 181.052 -23.5273 100.309 31.3283 197.335 PRESSAVG: 416080 -192.605 -57.0019 -66.4761 -90.74 51.463 118.796 11.5219 83.3759 55.9683 GPRESSAVG: 416080 -189.378 -55.0106 -67.5945 -106.977 57.5487 122.073 19.8441 82.3815 46.3429 TIMING: 416080 CPU: 1325.6, 0.00311918/step Wall: 1325.6, 0.00311918/step, 0.0727115 hours remaining, 239.773438 MB of memory in use. ENERGY: 416080 3923.7871 20644.0223 14632.2780 226.2953 -202658.4400 3002.4048 124.0773 0.0000 51876.7965 -108228.7787 298.1367 -160105.5752 -107873.2883 299.1481 54.7400 82.7208 765934.3875 -28.3912 -28.4955 PRESSURE: 416120 346.281 24.476 -124.551 65.6416 140.624 225.716 -97.542 227.798 82.3081 GPRESSURE: 416120 335.302 61.7419 -115.95 103.833 192.16 282.071 -158.152 208.208 118.138 PRESSAVG: 416120 -46.0891 -40.7606 6.79329 -23.8347 25.822 -33.6893 59.1001 -66.845 32.74 GPRESSAVG: 416120 -47.4823 -53.5766 2.34509 -11.0991 25.199 -44.2143 53.6312 -73.1509 34.1698 TIMING: 416120 CPU: 1325.72, 0.00320179/step Wall: 1325.72, 0.00320179/step, 0.0746017 hours remaining, 239.773438 MB of memory in use. ENERGY: 416120 3950.5929 20619.8483 14592.1707 249.2279 -202910.9019 3174.4882 117.7032 0.0000 51935.7834 -108271.0873 298.4757 -160206.8707 -107921.4792 299.5011 189.7377 215.2002 765321.9587 4.1576 3.9622 PRESSURE: 416160 400.589 -330.951 -5.49382 -214.462 -149.058 55.5474 5.00047 38.7274 -146.717 GPRESSURE: 416160 479.567 -265.898 11.1153 -271.889 -177.92 55.5932 78.9261 -45.1664 -102.768 PRESSAVG: 416160 204.37 -150.11 -61.3703 -73.1704 -98.6143 33.7974 -40.7222 36.2958 -35.9365 GPRESSAVG: 416160 207.749 -147.605 -61.6342 -77.723 -101.783 32.6819 -37.5117 41.1714 -35.4284 TIMING: 416160 CPU: 1325.85, 0.00314627/step Wall: 1325.85, 0.00314627/step, 0.0732732 hours remaining, 239.773438 MB of memory in use. ENERGY: 416160 3855.6431 20597.7153 14546.1286 249.8471 -202986.4155 3177.9413 119.9850 0.0000 52073.9837 -108365.1714 299.2699 -160439.1551 -108008.2921 299.5376 34.9381 66.2926 765082.0437 23.2732 23.5125 PRESSURE: 416200 253.478 -245.642 5.50167 -150.636 268.429 27.4038 -3.9897 -88.7335 162.529 GPRESSURE: 416200 240.049 -181.82 69.7088 -73.9694 330.579 -39.0029 13.7299 -34.8397 179.275 PRESSAVG: 416200 135.975 -91.3742 -27.3474 18.4332 14.5185 -29.9867 -35.8767 -95.8197 -8.78871 GPRESSAVG: 416200 133.049 -90.3723 -20.6447 15.08 18.5297 -30.648 -38.47 -87.297 -10.0313 TIMING: 416200 CPU: 1325.97, 0.00310521/step Wall: 1325.97, 0.0031052/step, 0.0722823 hours remaining, 239.773438 MB of memory in use. ENERGY: 416200 3871.1229 20714.4175 14539.5599 229.9439 -203209.7200 3252.1883 115.3057 0.0000 52085.3763 -108401.8054 299.3354 -160487.1817 -108045.1000 299.5898 228.1451 249.9677 764154.4967 47.2349 47.1825 PRESSURE: 416240 -99.4938 90.8068 84.0332 140.819 83.6682 -179.646 130.234 -331.197 420.729 GPRESSURE: 416240 -8.83647 54.7231 83.5349 132.187 47.9452 -133.618 97.9481 -234.857 448.086 PRESSAVG: 416240 11.9413 18.7658 -40.2866 98.5855 4.49365 38.9744 -14.3517 -100.764 26.1403 GPRESSAVG: 416240 13.4492 25.3145 -52.5814 95.4203 5.748 49.8844 -7.3297 -114.406 23.7666 TIMING: 416240 CPU: 1326.1, 0.00310611/step Wall: 1326.1, 0.00310611/step, 0.0722689 hours remaining, 239.773438 MB of memory in use. ENERGY: 416240 3926.1815 20593.9382 14579.4413 253.7944 -203056.1991 3249.7856 115.9022 0.0000 51933.9086 -108403.2474 298.4649 -160337.1561 -108059.7989 299.7212 134.9677 162.3982 764904.3031 14.1917 14.3213 PRESSURE: 416280 -518.225 36.8984 0.247792 23.5611 -403.687 136.215 57.9206 1.10689 -468.003 GPRESSURE: 416280 -530.895 35.2072 -5.69308 68.2555 -312.517 99.3257 -109.271 6.24378 -470.719 PRESSAVG: 416280 13.338 92.916 -88.6522 104.652 -21.3998 12.8191 -22.5134 -138.821 -18.8062 GPRESSAVG: 416280 12.5728 80.3714 -73.5745 109.402 -22.0939 5.30916 -32.0273 -136.069 -16.163 TIMING: 416280 CPU: 1326.22, 0.00311427/step Wall: 1326.22, 0.00311427/step, 0.0724241 hours remaining, 239.773438 MB of memory in use. ENERGY: 416280 4012.4568 20629.1888 14572.9733 226.8091 -202910.8150 2925.8922 118.9038 0.0000 51905.4197 -108519.1715 298.3012 -160424.5912 -108166.6393 299.4742 -463.3051 -438.0435 766177.6252 -8.9560 -8.5614 LDB: ============= START OF LOAD BALANCING ============== 1339.42 LDB: ============== END OF LOAD BALANCING =============== 1339.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1339.42 PRESSURE: 416320 -34.5962 188.011 154.935 165.381 -223.352 -40.6912 146.037 -113.484 239.495 GPRESSURE: 416320 67.6528 101.908 82.011 133.669 -235.506 -69.3054 238.673 -17.9723 228.25 PRESSAVG: 416320 3.91348 64.8511 8.30042 39.6155 -96.7551 91.8201 24.693 -12.6744 -22.9581 GPRESSAVG: 416320 9.17026 78.3331 -1.89627 39.9723 -99.0954 90.1522 34.7346 -6.20845 -26.3177 TIMING: 416320 CPU: 1326.35, 0.00319653/step Wall: 1326.35, 0.00319653/step, 0.0743016 hours remaining, 239.113281 MB of memory in use. ENERGY: 416320 3872.8684 20380.0171 14580.9384 270.5803 -202870.4746 2929.4457 122.6307 0.0000 52208.2134 -108505.7807 300.0413 -160713.9941 -108142.5821 299.6442 -6.1509 20.1323 766689.5370 -38.5999 -38.7476 PRESSURE: 416360 -172.34 -57.7948 -118.054 -58.6551 -71.5703 117.592 -123.051 196.684 84.3521 GPRESSURE: 416360 -160.46 -9.56249 -56.1295 -34.0629 -44.3547 109.666 -119.706 130.063 120.396 PRESSAVG: 416360 95.5099 88.7504 18.4272 76.618 -78.4795 82.4383 14.3553 85.5861 3.24675 GPRESSAVG: 416360 94.437 78.9131 23.993 83.7505 -78.5728 85.6828 0.526485 74.004 5.49063 TIMING: 416360 CPU: 1326.48, 0.00313583/step Wall: 1326.48, 0.00313582/step, 0.0728556 hours remaining, 239.113281 MB of memory in use. ENERGY: 416360 3993.4930 20546.1604 14632.0370 209.0732 -203182.0450 3064.6009 119.2395 0.0000 52139.3410 -108478.1001 299.6455 -160617.4411 -108121.3048 298.9937 -53.1860 -28.1395 765705.1650 6.7591 7.1183 LDB: ============= START OF LOAD BALANCING ============== 1339.73 LDB: Largest compute 7010 load 0.028868 is 14.7% of average load 0.196013 LDB: Average compute 0.004406 is 2.2% of average load 0.196013 LDB: TIME 1339.74 LOAD: AVG 0.196013 MAX 0.214198 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.113 MB LDB: TIME 1339.74 LOAD: AVG 0.196013 MAX 0.214198 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.113 MB LDB: TIME 1339.74 LOAD: AVG 0.196013 MAX 0.214198 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.113 MB LDB: ============== END OF LOAD BALANCING =============== 1339.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1339.75 PRESSURE: 416400 7.8344 -13.8858 113.731 -9.91325 -94.1027 6.69075 90.0938 125.022 -397.591 GPRESSURE: 416400 56.1986 -62.1987 105.262 26.6304 -93.0084 2.83806 -76.5339 82.3666 -362.886 PRESSAVG: 416400 86.7651 -14.8868 -60.0181 -13.5935 -120.272 -18.8612 -77.983 76.9569 35.5007 GPRESSAVG: 416400 82.7843 -21.1914 -64.6597 -1.43979 -120.637 -21.5348 -65.5729 82.6908 40.4231 TIMING: 416400 CPU: 1326.61, 0.00340585/step Wall: 1326.61, 0.00340586/step, 0.0790916 hours remaining, 237.300781 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: 416400 3966.9772 20466.4136 14575.8856 260.7189 -203357.6497 3218.5705 108.6762 0.0000 52212.9833 -108547.4245 300.0687 -160760.4078 -108183.0022 299.6013 -161.2866 -133.2318 765382.0585 0.6646 0.8567 PRESSURE: 416440 -186.572 78.1158 -78.1637 34.8145 -222.381 35.326 -121.703 144.758 -61.6743 GPRESSURE: 416440 -175.685 90.4629 -106.71 -22.5458 -180.472 45.5909 -93.6733 108.647 -20.0612 PRESSAVG: 416440 71.6607 83.6916 5.89727 67.7504 -3.89818 -55.1132 -24.8866 79.8616 -101.339 GPRESSAVG: 416440 76.0469 93.1654 9.41837 43.789 -6.39036 -51.1948 -23.3664 70.2392 -103.197 TIMING: 416440 CPU: 1326.74, 0.00316805/step Wall: 1326.74, 0.00316806/step, 0.0735342 hours remaining, 237.300781 MB of memory in use. ENERGY: 416440 4020.0083 20473.8657 14624.8380 235.7572 -203074.5812 3017.2471 110.4437 0.0000 52076.9249 -108515.4962 299.2868 -160592.4211 -108160.5183 299.3926 -156.8758 -125.4060 766313.7799 -11.1921 -11.1802 PRESSURE: 416480 -235.655 211.691 33.7902 175.88 160.734 -82.4438 -43.2608 -37.3404 602.15 GPRESSURE: 416480 -174.588 202.279 34.4711 137.275 114.027 -20.5105 -125.257 -116.931 648.941 PRESSAVG: 416480 -23.1303 -18.3126 -15.6836 -60.9811 -90.155 -137.242 -70.9663 -57.0896 82.3894 GPRESSAVG: 416480 -27.2052 -19.2148 -18.1477 -55.9196 -85.4206 -133.216 -86.0912 -41.3892 79.341 TIMING: 416480 CPU: 1326.86, 0.0031209/step Wall: 1326.86, 0.0031209/step, 0.0724048 hours remaining, 237.300781 MB of memory in use. ENERGY: 416480 3989.7959 20528.2827 14641.0609 251.1797 -203130.3372 3244.7686 115.7306 0.0000 51931.5472 -108427.9717 298.4513 -160359.5190 -108063.3002 299.2371 175.7430 196.1269 765928.7733 -10.2986 -11.0949 PRESSURE: 416520 -22.7574 -118.372 181.322 -157.497 -14.3227 328.266 141.12 314.793 -110.978 GPRESSURE: 416520 -63.3571 -81.0821 244.763 -115.072 47.8794 368.616 47.2353 173.307 -35.5629 PRESSAVG: 416520 12.9508 -23.3639 69.6139 -59.4887 43.6392 84.0616 4.89246 104.137 72.151 GPRESSAVG: 416520 12.3777 -16.0258 71.2113 -67.6683 40.1589 85.246 12.7659 96.4784 76.7025 TIMING: 416520 CPU: 1326.99, 0.00310607/step Wall: 1326.99, 0.00310607/step, 0.0720262 hours remaining, 237.300781 MB of memory in use. ENERGY: 416520 3974.3089 20620.3221 14587.9275 246.0382 -203230.7484 3072.4504 126.5330 0.0000 52194.5170 -108408.6513 299.9626 -160603.1683 -108040.7737 299.6899 -49.3526 -17.0135 765146.6474 42.9136 43.0797 PRESSURE: 416560 6.90101 -267.343 220.642 -290.059 119.444 -27.0625 228.93 -50.2784 226.866 GPRESSURE: 416560 47.5239 -317.374 103.885 -391.151 127.654 -68.2243 214.176 79.8334 235.481 PRESSAVG: 416560 -28.6365 -94.165 69.6642 -125.805 -23.3027 89.3548 60.1586 64.215 -20.2078 GPRESSAVG: 416560 -29.3078 -112.535 62.5084 -114.992 -21.3817 87.3551 67.3175 65.8 -22.3405 TIMING: 416560 CPU: 1327.11, 0.003128/step Wall: 1327.11, 0.003128/step, 0.0725001 hours remaining, 237.300781 MB of memory in use. ENERGY: 416560 3939.5110 20662.1904 14638.0456 260.9245 -203308.6633 3286.4358 120.6747 0.0000 51890.0757 -108510.8056 298.2130 -160400.8813 -108154.4923 299.6038 117.7368 136.8863 764074.9276 -24.0490 -24.3434 PRESSURE: 416600 49.0243 103.512 65.6893 121.452 337.94 28.3217 97.3626 63.5406 104.651 GPRESSURE: 416600 128.298 196.784 62.2557 180.327 400.738 -25.2233 99.0013 9.82627 44.8985 PRESSAVG: 416600 -9.99568 -65.3996 34.3203 -74.6513 40.0686 -26.2282 56.0642 -26.3112 5.7859 GPRESSAVG: 416600 -2.37427 -59.2274 42.4349 -76.6219 41.01 -31.8201 53.7249 -33.0953 -2.62383 TIMING: 416600 CPU: 1327.24, 0.00312668/step Wall: 1327.24, 0.00312668/step, 0.0724348 hours remaining, 237.300781 MB of memory in use. ENERGY: 416600 3949.9637 20579.3461 14566.9076 249.1045 -203295.8533 3244.9035 114.3532 0.0000 52129.8755 -108461.3992 299.5911 -160591.2746 -108101.5551 298.7616 163.8717 191.3114 764102.3213 11.9529 12.0040 PRESSURE: 416640 153.403 -58.7086 200.047 55.0488 -93.6228 -306.528 202.778 -246.313 255.428 GPRESSURE: 416640 196.627 6.92415 57.3907 -141.829 -104.867 -213.034 194.204 -81.7257 303.068 PRESSAVG: 416640 11.0902 -54.8394 84.7607 17.0648 12.848 -96.6593 97.9884 -48.0367 -67.4565 GPRESSAVG: 416640 7.73453 -53.4011 81.9628 18.084 8.78818 -96.0345 96.7857 -35.907 -62.0715 TIMING: 416640 CPU: 1327.36, 0.00311014/step Wall: 1327.36, 0.00311014/step, 0.0720169 hours remaining, 237.300781 MB of memory in use. ENERGY: 416640 3947.1933 20420.0258 14520.9337 254.3831 -203056.1799 3006.5764 113.8926 0.0000 52184.1815 -108608.9934 299.9032 -160793.1749 -108239.2181 299.2994 105.0693 131.6096 764739.4296 -14.5061 -15.1829 PRESSURE: 416680 -169.881 -193.206 -85.9386 -83.4775 -181.421 -71.5338 -49.8955 24.4402 -120.901 GPRESSURE: 416680 -67.7376 -106.165 -177.618 -110.51 -169.771 -109.241 44.5479 -78.0347 -164.797 PRESSAVG: 416680 65.3093 -30.0783 28.5295 90.3075 -70.6399 -110.345 53.1365 -35.9016 17.4796 GPRESSAVG: 416680 62.3112 -29.8183 29.7911 91.4673 -69.8521 -116.48 56.9153 -39.0855 20.572 TIMING: 416680 CPU: 1327.49, 0.00311582/step Wall: 1327.49, 0.00311582/step, 0.072114 hours remaining, 237.300781 MB of memory in use. ENERGY: 416680 3963.9680 20523.0716 14585.7579 247.1737 -202951.8463 2916.9410 125.2995 0.0000 51871.7792 -108717.8554 298.1078 -160589.6346 -108355.2862 298.1025 -157.4013 -134.1018 765631.5177 4.0497 4.3437 PRESSURE: 416720 -139.791 -141.812 -73.7944 -85.1966 -320.321 -78.0432 -79.6686 30.6938 -239.804 GPRESSURE: 416720 -20.974 -93.359 -104.601 -175.408 -289.609 -177.223 -154.263 76.5654 -304.951 PRESSAVG: 416720 132.95 -127.786 19.3053 -50.091 -8.63393 -90.8195 38.1476 24.5342 44.2048 GPRESSAVG: 416720 133.128 -119.442 19.356 -52.0771 -5.50933 -87.2592 30.0417 18.9893 40.5285 TIMING: 416720 CPU: 1327.61, 0.00311419/step Wall: 1327.61, 0.00311419/step, 0.0720417 hours remaining, 237.503906 MB of memory in use. ENERGY: 416720 3959.0398 20446.1262 14556.2789 249.1294 -202945.1480 2834.8041 121.7676 0.0000 51954.5933 -108823.4088 298.5838 -160778.0021 -108458.9231 297.9803 -233.3052 -205.1780 765350.1389 56.1735 56.0492 PRESSURE: 416760 212.5 53.9157 167.439 57.4966 -100.937 55.1969 129.538 126.751 -198.945 GPRESSURE: 416760 184.345 156.328 230.749 3.16759 -112.452 -20.8627 14.4319 116.907 -82.8797 PRESSAVG: 416760 122.434 -60.4844 -30.0415 -27.3908 -126.587 -116.147 -61.5927 -29.4482 3.55391 GPRESSAVG: 416760 124.696 -61.9151 -28.8724 -27.1923 -130.787 -121.417 -64.4831 -17.5502 7.34155 TIMING: 416760 CPU: 1327.74, 0.00311774/step Wall: 1327.74, 0.00311774/step, 0.0720891 hours remaining, 237.503906 MB of memory in use. ENERGY: 416760 3937.8603 20599.4682 14561.4350 236.7118 -203286.1734 3184.6046 117.2506 0.0000 51929.2154 -108719.6274 298.4379 -160648.8429 -108359.3837 298.2911 -29.1274 -3.6622 765202.3245 -0.1996 0.4170 PRESSURE: 416800 -67.6006 -233.53 -76.1523 -281.466 -217.908 -105.656 -138.154 -62.0138 -130.98 GPRESSURE: 416800 -22.6847 -174.198 -137.206 -259.908 -218.209 -49.6085 -1.75943 -111.548 -110.203 PRESSAVG: 416800 120.087 -92.9467 -73.5144 -118.408 -45.904 2.34952 -124.901 63.3658 34.8374 GPRESSAVG: 416800 117.566 -93.8778 -69.1663 -113.238 -46.456 11.2514 -119.252 50.4108 36.3261 TIMING: 416800 CPU: 1327.86, 0.00312275/step Wall: 1327.86, 0.00312275/step, 0.0721702 hours remaining, 237.503906 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: 416800 3986.9375 20447.4896 14550.8267 267.1776 -203178.8857 2954.3169 108.8909 0.0000 52143.7880 -108719.4586 299.6711 -160863.2466 -108353.1367 298.5422 -138.8294 -117.0321 765178.5654 36.3402 35.8119 PRESSURE: 416840 20.7939 -7.656 19.0784 -61.4555 116.628 34.149 -20.3879 16.0689 -172.539 GPRESSURE: 416840 43.3901 114.1 61.9711 -217.078 182.275 -9.76843 7.25304 35.4797 -170.57 PRESSAVG: 416840 24.8081 52.2242 76.93 -3.7341 -59.1086 65.633 25.2558 81.1571 61.616 GPRESSAVG: 416840 29.9396 46.3024 79.6195 -7.64516 -54.0476 63.289 14.8332 81.4742 52.0084 TIMING: 416840 CPU: 1327.99, 0.00311615/step Wall: 1327.99, 0.00311615/step, 0.0719832 hours remaining, 237.503906 MB of memory in use. ENERGY: 416840 3963.1669 20643.8031 14531.8192 253.3096 -203210.3230 3114.9221 116.0697 0.0000 51896.0271 -108691.2053 298.2472 -160587.2324 -108333.7398 298.6270 -11.7057 18.3651 764787.0774 9.1052 9.3001 PRESSURE: 416880 -115.126 -83.6031 -89.4695 -110.05 6.61694 330.252 -74.6008 295.161 -208.801 GPRESSURE: 416880 -72.9707 -88.1056 1.61123 -84.5079 -33.256 244.482 -80.2675 350.766 -128.428 PRESSAVG: 416880 -2.58055 -125.181 -50.0247 -163.231 23.2543 160.484 -53.1262 129.48 -48.4207 GPRESSAVG: 416880 -6.08073 -131.576 -55.0372 -165.327 20.696 151.402 -40.1968 134.97 -44.1564 TIMING: 416880 CPU: 1328.11, 0.00313375/step Wall: 1328.11, 0.00313375/step, 0.0723548 hours remaining, 237.503906 MB of memory in use. ENERGY: 416880 3893.1640 20608.9194 14538.2937 243.7695 -203081.7270 2941.7791 115.2305 0.0000 52090.4844 -108650.0864 299.3647 -160740.5708 -108284.1927 299.1736 -105.7699 -78.2183 764884.0565 -9.2490 -9.8470 PRESSURE: 416920 -97.3893 -74.9642 -51.407 -41.9341 -100.187 194.72 -15.0627 156.181 -126.53 GPRESSURE: 416920 -160.909 -78.2542 -46.8809 -33.9364 -22.2978 154.22 169.533 151.227 -63.3991 PRESSAVG: 416920 -34.1061 -110.783 -2.19494 -108.628 -54.0074 77.1574 5.35595 44.5093 -57.4129 GPRESSAVG: 416920 -28.816 -98.1102 -6.24943 -109.828 -52.2955 83.3999 1.71112 47.3771 -63.4502 TIMING: 416920 CPU: 1328.24, 0.00314012/step Wall: 1328.24, 0.00314012/step, 0.072467 hours remaining, 237.503906 MB of memory in use. ENERGY: 416920 3944.9977 20577.0369 14570.8993 256.5986 -202857.3627 2723.3592 114.4071 0.0000 51977.2528 -108692.8111 298.7140 -160670.0639 -108335.2468 298.8019 -108.0354 -82.2021 765048.6895 -48.5088 -48.1872 PRESSURE: 416960 -477.626 -88.8133 -100.586 -11.9369 -240.679 -197.501 -11.9315 -185.834 -370.067 GPRESSURE: 416960 -396.558 -135.564 -122.207 96.7407 -212.334 -87.2369 -23.0357 -157.691 -401.188 PRESSAVG: 416960 -62.0395 -19.026 -23.882 42.9868 31.1638 117.825 44.7884 91.1938 54.2582 GPRESSAVG: 416960 -68.6176 -25.0269 -23.9989 50.2681 31.3681 115.653 42.3695 86.9843 60.1271 TIMING: 416960 CPU: 1328.36, 0.00310829/step Wall: 1328.36, 0.00310829/step, 0.0716978 hours remaining, 237.503906 MB of memory in use. ENERGY: 416960 4000.1975 20500.9760 14515.0439 249.8675 -202565.1609 2633.6792 113.7855 0.0000 51921.5112 -108630.1003 298.3936 -160551.6115 -108266.0182 298.8947 -362.7908 -336.6933 765048.4340 7.7942 7.6258 PRESSURE: 417000 -15.7817 32.2711 -203.833 129.757 39.9888 205.463 -74.2329 248.897 153.84 GPRESSURE: 417000 12.7968 -8.60687 -258.875 171.527 50.9423 95.771 -44.0547 215.345 187.216 PRESSAVG: 417000 -42.1073 -0.245104 -166.604 90.4881 97.4566 62.8358 -64.725 109.605 -3.71349 GPRESSAVG: 417000 -39.4487 -5.34497 -165.247 88.0067 95.0899 66.2 -58.382 107.214 -3.75269 TIMING: 417000 CPU: 1328.49, 0.00318728/step Wall: 1328.49, 0.00318727/step, 0.0734843 hours remaining, 237.503906 MB of memory in use. ENERGY: 417000 3998.9366 20389.4056 14512.4373 262.0173 -202800.9162 3011.8000 114.5589 0.0000 51920.6578 -108591.1025 298.3887 -160511.7604 -108229.0393 298.7171 59.3492 83.6516 765450.5160 17.2119 17.2962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 417000 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: 417040 103.247 -46.3157 -129.289 11.92 367.753 14.3933 -9.49032 29.3708 -150.38 GPRESSURE: 417040 160.712 -100.407 -188.603 -48.0353 310.737 159.097 84.0122 69.271 -59.9802 PRESSAVG: 417040 -41.2391 -168.027 -109.092 -92.2484 -82.2492 -67.1714 27.2196 -37.5244 -18.2003 GPRESSAVG: 417040 -46.1764 -167.935 -108.988 -100.886 -81.8318 -70.5313 26.4939 -27.9168 -12.919 TIMING: 417040 CPU: 1328.66, 0.00429397/step Wall: 1328.66, 0.00429397/step, 0.0989522 hours remaining, 237.628906 MB of memory in use. ENERGY: 417040 3921.2613 20376.9218 14517.1718 252.4305 -203010.3113 3180.6271 118.2673 0.0000 51983.5891 -108660.0424 298.7504 -160643.6315 -108307.2387 298.7823 106.8735 137.1560 764542.9466 -47.2295 -46.9757 PRESSURE: 417080 -4.81456 -28.0487 -57.5285 -29.6378 -136.681 -66.0901 -18.7102 -52.1105 83.7822 GPRESSURE: 417080 23.3826 83.0549 -36.0095 -127.098 -2.31323 -113.942 0.907131 -58.9863 -3.8151 PRESSAVG: 417080 24.3171 -56.3472 29.136 -23.7998 18.5851 1.60376 101.037 13.3111 -51.8685 GPRESSAVG: 417080 31.534 -57.1354 28.1738 -20.2633 20.1657 9.01588 98.7254 6.72114 -61.1482 TIMING: 417080 CPU: 1328.78, 0.00309264/step Wall: 1328.78, 0.00309264/step, 0.0712339 hours remaining, 237.628906 MB of memory in use. ENERGY: 417080 4037.6195 20376.3348 14525.2720 233.8202 -202711.4635 2752.1880 123.6262 0.0000 52090.1417 -108572.4611 299.3628 -160662.6028 -108199.9193 299.0548 -19.2379 5.7514 765153.3408 -2.9888 -3.1495 PRESSURE: 417120 -310.745 -234.831 -60.6906 -258.579 12.8976 0.188913 -95.4064 16.7327 -89.9391 GPRESSURE: 417120 -265.982 -235.67 -90.1296 -146.346 17.6948 -33.3833 -179.416 51.3299 -53.2987 PRESSAVG: 417120 -78.6127 -60.7208 -38.0875 -73.1472 -39.302 -95.8017 -41.3903 -77.0832 -8.45179 GPRESSAVG: 417120 -80.7965 -54.9547 -29.9113 -69.491 -40.2678 -94.4789 -41.9488 -85.2825 -5.45785 TIMING: 417120 CPU: 1328.91, 0.00311262/step Wall: 1328.91, 0.00311263/step, 0.0716596 hours remaining, 237.628906 MB of memory in use. ENERGY: 417120 3959.9608 20375.8492 14530.8179 248.5426 -202476.0752 2526.6508 114.3799 0.0000 52173.0690 -108546.8049 299.8393 -160719.8740 -108168.5963 298.5533 -129.2621 -100.5288 765963.2399 -42.1222 -42.1741 PRESSURE: 417160 -82.8921 -51.1506 31.3561 -97.6698 150.801 15.5734 -46.321 40.5045 -119.451 GPRESSURE: 417160 -45.375 -75.0849 -26.7887 -54.1694 154.48 0.0611099 10.1558 111.074 -78.4388 PRESSAVG: 417160 53.2847 -3.62187 26.7453 -40.7848 135.291 -128.234 -29.4516 -100.391 -33.0621 GPRESSAVG: 417160 51.7036 -6.73946 18.487 -37.8707 136.358 -135.198 -21.8801 -89.2679 -30.358 TIMING: 417160 CPU: 1329.03, 0.0031259/step Wall: 1329.03, 0.00312589/step, 0.0719303 hours remaining, 237.628906 MB of memory in use. ENERGY: 417160 3975.5057 20658.4811 14528.0930 245.7341 -203281.6123 3144.2336 123.2230 0.0000 52110.1552 -108496.1866 299.4778 -160606.3418 -108129.7867 299.2881 -17.1804 10.2220 763988.9409 51.8378 52.5677 PRESSURE: 417200 -4.88101 49.9437 158.909 24.5272 -89.8427 92.2454 90.6675 37.164 -449.069 GPRESSURE: 417200 -3.81742 179.053 155.778 20.5036 -20.8708 13.0409 98.8232 102.248 -427.334 PRESSAVG: 417200 -35.2391 -63.5233 75.5611 -104.393 -65.2852 76.9632 -6.25302 54.589 74.1632 GPRESSAVG: 417200 -37.2219 -58.6121 75.4641 -112.678 -63.4981 75.5598 -10.4828 52.281 73.0586 TIMING: 417200 CPU: 1329.16, 0.00312979/step Wall: 1329.16, 0.0031298/step, 0.0719853 hours remaining, 237.628906 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: 417200 4021.1015 20556.9830 14520.1485 248.1379 -202731.6952 2788.8120 115.3240 0.0000 52051.2591 -108429.9292 299.1393 -160481.1883 -108068.4685 299.2888 -181.2641 -150.6740 764733.9794 -8.7870 -9.2205 PRESSURE: 417240 6.51422 -183.796 -53.9096 -140.268 -170.117 131.019 -79.1411 114.596 -11.8016 GPRESSURE: 417240 -25.6738 -160.597 -15.389 -210.417 -162.453 121.29 -31.567 118.795 95.7198 PRESSAVG: 417240 51.7598 -70.9598 161.166 -70.9731 -28.6129 -14.4461 128.354 -52.0401 -14.1069 GPRESSAVG: 417240 51.5985 -62.0682 163.085 -74.5916 -34.0531 -6.00487 114.15 -49.3311 -7.26044 TIMING: 417240 CPU: 1329.28, 0.0031261/step Wall: 1329.28, 0.0031261/step, 0.0718656 hours remaining, 237.628906 MB of memory in use. ENERGY: 417240 3964.7383 20600.3732 14628.8606 252.6597 -202742.1679 2799.0028 115.7517 0.0000 51981.9685 -108398.8130 298.7411 -160380.7816 -108045.8867 299.1337 -58.4682 -30.8023 765275.6278 3.0134 3.4283 PRESSURE: 417280 -134.282 -161.054 -46.5505 -77.7462 347.781 -162.644 -131.387 -222.235 101.983 GPRESSURE: 417280 -67.4554 -221.011 11.799 55.6982 404.061 -90.4892 -143.773 -235.437 71.0656 PRESSAVG: 417280 36.3131 -107.133 -27.3715 -37.096 22.1221 64.5677 -93.5034 27.2847 70.0423 GPRESSAVG: 417280 40.2682 -113.082 -35.8901 -32.1886 23.5983 58.3933 -71.874 24.1733 64.0339 TIMING: 417280 CPU: 1329.41, 0.00313481/step Wall: 1329.41, 0.00313481/step, 0.072031 hours remaining, 237.628906 MB of memory in use. ENERGY: 417280 3956.2348 20570.3083 14575.3416 228.1990 -203058.4877 3122.2378 108.7277 0.0000 52139.5693 -108357.8691 299.6468 -160497.4384 -107992.3487 299.3941 105.1604 135.8904 764547.5262 42.8258 42.6335 PRESSURE: 417320 183.826 -27.2511 97.0144 83.9978 311.953 -14.6778 37.9828 -24.6158 -14.1587 GPRESSURE: 417320 113.748 -120.332 56.5124 105.665 382.681 91.3838 167.596 -33.5947 72.6333 PRESSAVG: 417320 -4.91846 -111.254 80.732 -13.1554 -11.1572 25.4932 12.0627 -12.5735 46.9312 GPRESSAVG: 417320 -7.80668 -118.745 89.2222 -5.87353 -8.44332 27.1851 -7.38209 -10.7452 49.4466 TIMING: 417320 CPU: 1329.53, 0.00311271/step Wall: 1329.53, 0.00311271/step, 0.0714887 hours remaining, 237.628906 MB of memory in use. ENERGY: 417320 3973.5939 20575.9370 14536.6618 248.5380 -203134.8002 3027.0092 113.4262 0.0000 52213.5377 -108446.0964 300.0719 -160659.6340 -108082.9266 299.4955 160.5403 189.6872 764509.6965 10.2852 11.0655 PRESSURE: 417360 121.013 -108.68 58.1426 17.1229 327.124 -29.1468 16.5222 11.4889 206.021 GPRESSURE: 417360 177.364 -1.83763 15.6099 6.99591 350.135 -48.5031 169.548 -69.8413 210.227 PRESSAVG: 417360 -49.1889 -189.963 55.8112 -74.6411 33.0417 49.8528 7.21934 63.0911 -45.7279 GPRESSAVG: 417360 -47.4682 -182.209 57.5075 -79.8956 30.0219 45.8579 15.441 59.21 -44.526 TIMING: 417360 CPU: 1329.66, 0.00310299/step Wall: 1329.66, 0.00310299/step, 0.0712309 hours remaining, 237.628906 MB of memory in use. ENERGY: 417360 4011.8705 20383.8390 14510.3045 228.3061 -202960.4728 3029.9342 119.5308 0.0000 52091.6244 -108585.0633 299.3713 -160676.6877 -108217.0869 299.6223 218.0526 245.9086 764977.3378 -20.6250 -20.6574 PRESSURE: 417400 189.019 -12.2314 186.971 84.8842 82.7523 71.4763 93.5156 142.563 203.864 GPRESSURE: 417400 160.328 -52.5898 177.502 29.0368 193.886 66.5092 109.4 122.727 233.106 PRESSAVG: 417400 -14.1713 -80.9692 74.0061 31.4177 -33.2401 -93.4556 21.9882 -22.6892 4.09624 GPRESSAVG: 417400 -16.5881 -86.3816 76.7197 28.8787 -28.6149 -92.864 27.1268 -19.3157 3.11311 TIMING: 417400 CPU: 1329.78, 0.00311766/step Wall: 1329.78, 0.00311766/step, 0.071533 hours remaining, 237.628906 MB of memory in use. ENERGY: 417400 3940.1185 20337.2480 14639.7857 241.0151 -203162.6193 3296.3650 121.5803 0.0000 52052.4367 -108534.0701 299.1461 -160586.5068 -108173.8843 298.8655 158.5451 195.7733 764127.3024 -14.4384 -14.0300 PRESSURE: 417440 -496.836 203.426 10.1093 237.313 -369.273 -73.6775 -137.889 -38.2014 1.96418 GPRESSURE: 417440 -410.072 187.63 -3.58113 290.083 -315.836 -54.0176 -93.8977 -124.149 -64.1878 PRESSAVG: 417440 33.9949 65.3157 36.2722 133.151 103.85 11.5983 -102.067 72.7777 14.9302 GPRESSAVG: 417440 34.6842 67.649 26.5181 127.597 108.255 15.6454 -107.014 59.5635 9.36099 TIMING: 417440 CPU: 1329.91, 0.00311461/step Wall: 1329.91, 0.0031146/step, 0.0714282 hours remaining, 237.628906 MB of memory in use. ENERGY: 417440 4004.5206 20590.6810 14630.2824 247.3605 -202995.9440 2926.0883 118.7153 0.0000 51951.2328 -108527.0630 298.5644 -160478.2958 -108167.7541 299.3579 -288.0484 -263.3652 764689.5055 50.9250 50.7669 PRESSURE: 417480 -433.393 155.971 -283.403 172.317 -651.044 -311.419 -358.713 -290.372 -267.665 GPRESSURE: 417480 -398.839 95.4139 -290.859 234.738 -601.485 -380.815 -235.403 -294.091 -257.691 PRESSAVG: 417480 68.1522 -33.494 33.1869 -8.71305 -131.766 4.38439 -84.3795 21.9871 -1.71258 GPRESSAVG: 417480 68.5448 -29.8777 38.108 8.06483 -135.216 5.7324 -77.5143 36.0414 2.22906 TIMING: 417480 CPU: 1330.03, 0.00313116/step Wall: 1330.03, 0.00313115/step, 0.071773 hours remaining, 237.628906 MB of memory in use. ENERGY: 417480 4034.9234 20526.8116 14566.6403 246.4517 -202413.0249 2384.2659 114.5252 0.0000 52148.6753 -108390.7315 299.6992 -160539.4068 -108027.0749 299.5075 -450.7005 -419.3384 766452.3127 -21.7756 -21.4808 PRESSURE: 417520 -479.03 53.9024 -142.265 41.0227 67.1832 -191.301 -167.016 -213.545 -70.6375 GPRESSURE: 417520 -360.739 26.889 -97.5457 80.9402 70.1694 -80.5589 -12.1395 -220.559 -126.82 PRESSAVG: 417520 -46.0861 -3.85741 -49.0356 -6.76125 15.7531 -70.1505 -94.6675 -75.4934 32.2916 GPRESSAVG: 417520 -42.997 -7.60471 -37.8494 -16.5609 12.8099 -72.2748 -108.307 -88.8117 32.6436 TIMING: 417520 CPU: 1330.16, 0.00316179/step Wall: 1330.16, 0.00316179/step, 0.0724401 hours remaining, 237.628906 MB of memory in use. ENERGY: 417520 3978.8527 20483.7798 14549.6868 241.5916 -202698.4698 2703.8171 105.1595 0.0000 52178.4315 -108457.1510 299.8702 -160635.5824 -108095.2071 300.1618 -160.8281 -139.1299 764315.2871 0.6529 0.8188 PRESSURE: 417560 258.187 -217.072 -30.6203 -232.351 -62.1591 82.4844 -11.0672 -10.6732 -381.363 GPRESSURE: 417560 267.574 -206.747 -8.02974 -208.892 6.51448 50.2747 -174.488 -12.3239 -370.277 PRESSAVG: 417560 75.7887 49.5771 -0.119195 28.6226 -2.89782 -6.81159 -17.2752 -65.2035 -44.1658 GPRESSAVG: 417560 73.2094 45.6516 -9.47401 34.4822 -0.990738 -9.57681 -14.6022 -49.4673 -43.9792 TIMING: 417560 CPU: 1330.28, 0.00312539/step Wall: 1330.28, 0.00312539/step, 0.0715714 hours remaining, 237.628906 MB of memory in use. ENERGY: 417560 3965.4284 20361.2943 14525.8359 245.4938 -202476.0279 2757.1029 109.8647 0.0000 51957.2044 -108553.8035 298.5988 -160511.0079 -108186.0079 298.8931 -61.7783 -32.0629 764871.2000 9.5750 9.4132 PRESSURE: 417600 152.967 213.227 -136.564 175.672 -354.823 149.293 -25.8942 20.5632 41.3828 GPRESSURE: 417600 226.624 207.513 -134.774 84.4911 -324.503 172.926 -102.294 82.1971 16.8693 PRESSAVG: 417600 40.6212 14.6979 -84.6183 -15.3331 -61.3131 149.099 -8.81594 27.0853 66.6059 GPRESSAVG: 417600 41.2339 19.3004 -81.8262 -21.809 -62.2233 158.796 -9.3117 19.333 64.5526 TIMING: 417600 CPU: 1330.41, 0.00312037/step Wall: 1330.41, 0.00312036/step, 0.0714217 hours remaining, 237.628906 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: 417600 3917.4571 20402.2978 14554.4399 252.2041 -203110.5679 3066.7668 123.4941 0.0000 52298.3688 -108495.5395 300.5594 -160793.9083 -108129.3402 299.1675 -53.4910 -27.0031 765099.5231 15.3047 14.5210 PRESSURE: 417640 76.1451 22.4814 -111.017 -26.0047 -54.6482 65.7207 -4.24831 29.1699 9.72813 GPRESSURE: 417640 109.033 9.9249 -70.4216 -54.3685 -35.7788 68.8574 18.4019 23.8768 42.4122 PRESSAVG: 417640 5.10812 81.5417 -176.695 45.786 -45.5204 -29.271 -56.5097 -118.392 25.4842 GPRESSAVG: 417640 -1.46865 77.0778 -175.568 45.7845 -45.047 -45.6002 -54.0681 -109.26 30.9685 TIMING: 417640 CPU: 1330.53, 0.00312534/step Wall: 1330.53, 0.00312534/step, 0.0715008 hours remaining, 237.628906 MB of memory in use. ENERGY: 417640 3954.8636 20475.3193 14553.9428 260.4109 -203119.9478 3015.8001 127.9586 0.0000 52114.4827 -108617.1699 299.5026 -160731.6527 -108251.7445 299.5524 10.4084 38.5553 766235.3388 -4.9760 -5.1824 PRESSURE: 417680 54.5907 133.364 102.02 123.802 223.517 52.3262 186.743 68.0087 299.822 GPRESSURE: 417680 192.325 57.059 113.451 182.043 201.633 170.63 211.521 21.1497 245.174 PRESSAVG: 417680 -56.4405 63.0177 -31.1037 25.3381 -78.5194 12.1778 66.2228 6.15299 -20.6352 GPRESSAVG: 417680 -51.5228 67.9788 -38.7977 28.1312 -75.1415 23.006 67.4913 -7.48054 -29.9093 TIMING: 417680 CPU: 1330.66, 0.00315112/step Wall: 1330.66, 0.00315111/step, 0.0720554 hours remaining, 237.628906 MB of memory in use. ENERGY: 417680 3995.2410 20588.7389 14560.3250 242.1137 -203057.7175 3182.4366 123.4329 0.0000 51657.0075 -108708.4218 296.8735 -160365.4294 -108346.4800 298.4688 192.6433 213.0438 765638.2544 -51.8650 -52.1912 PRESSURE: 417720 -233.18 120.485 -183.843 140.828 -102.942 207.096 -144.422 208.73 52.9692 GPRESSURE: 417720 -301.78 181.658 -78.4663 74.0212 26.237 159.763 -197.609 54.9642 101.162 PRESSAVG: 417720 -98.84 -56.7494 13.4165 -44.9182 189.31 -4.28 78.9965 14.5103 8.46689 GPRESSAVG: 417720 -95.0653 -50.425 22.459 -49.5735 179.733 -15.5235 74.0605 22.1064 15.6937 TIMING: 417720 CPU: 1330.78, 0.00311047/step Wall: 1330.78, 0.00311048/step, 0.0710918 hours remaining, 237.628906 MB of memory in use. ENERGY: 417720 3981.2029 20639.1144 14560.2869 249.9485 -202477.7082 2552.0434 107.3446 0.0000 51696.2302 -108691.5371 297.0989 -160387.7673 -108336.4694 298.1171 -94.3843 -58.1272 766696.5734 32.9791 33.4539 PRESSURE: 417760 -126.734 -218.565 141.533 -190.011 127.005 100.088 125.148 212.018 -309.557 GPRESSURE: 417760 -106.017 -199.468 137.412 -96.4469 134.497 84.58 167.494 166.868 -271.284 PRESSAVG: 417760 19.4019 -22.7116 100.548 1.86508 -42.4859 40.8493 111.898 86.351 26.2117 GPRESSAVG: 417760 13.9152 -33.9752 94.3545 13.3417 -34.9729 50.7229 110.371 85.088 21.4613 TIMING: 417760 CPU: 1330.91, 0.00313275/step Wall: 1330.91, 0.00313275/step, 0.0715659 hours remaining, 237.628906 MB of memory in use. ENERGY: 417760 4016.8297 20358.7525 14625.2170 249.2431 -203036.5459 2869.4271 108.3402 0.0000 52031.8283 -108776.9079 299.0276 -160808.7361 -108411.7686 298.3655 -103.0953 -80.9346 765701.6699 1.0426 0.1345 PRESSURE: 417800 -60.7204 44.4203 111.989 56.8001 -531.514 -150.818 71.2153 -70.3086 172.088 GPRESSURE: 417800 -86.374 50.4422 125.957 60.0435 -439.508 -133.668 178.632 -120.379 210.422 PRESSAVG: 417800 -47.4976 -40.1659 84.1947 -13.0981 148.185 -134.699 51.8463 -19.7592 -50.9046 GPRESSAVG: 417800 -48.2692 -31.3635 79.2131 -20.6091 148.927 -142.359 63.8456 -25.5026 -48.7111 TIMING: 417800 CPU: 1331.03, 0.00310845/step Wall: 1331.03, 0.00310845/step, 0.0709763 hours remaining, 237.628906 MB of memory in use. ENERGY: 417800 3971.3188 20556.3463 14566.4159 250.5431 -203212.9193 3166.4700 108.0853 0.0000 51901.4373 -108692.3025 298.2783 -160593.7398 -108330.9897 298.5472 -140.0489 -105.1531 766158.7344 16.5941 17.3156 PRESSURE: 417840 -265.305 71.0977 128.192 52.516 -217.683 25.8934 74.0709 68.0067 -152.83 GPRESSURE: 417840 -229.045 -48.5133 133.955 32.5208 -164.459 21.0669 13.6021 6.72082 -172.331 PRESSAVG: 417840 -12.2177 42.8718 60.5962 34.5878 22.44 -127.801 8.73747 -63.1661 13.8485 GPRESSAVG: 417840 -11.9348 37.7032 58.8654 46.053 18.3409 -122.469 11.6267 -53.1204 15.8605 TIMING: 417840 CPU: 1331.16, 0.00310542/step Wall: 1331.16, 0.00310542/step, 0.0708725 hours remaining, 237.628906 MB of memory in use. ENERGY: 417840 4013.6864 20437.0131 14628.0094 257.4939 -203452.4483 3213.1118 103.0410 0.0000 52152.8428 -108647.2500 299.7231 -160800.0928 -108283.8742 299.3156 -211.9392 -188.6115 766102.0030 8.0236 7.4222 PRESSURE: 417880 -281.428 -18.0048 -101.257 -34.4353 -95.9278 -137.352 -212.081 -180.872 -90.4684 GPRESSURE: 417880 -262.712 24.8158 9.66572 -27.5105 -54.4629 -99.1956 -181.806 -182.686 -50.1271 PRESSAVG: 417880 59.6441 -43.0021 44.1097 -60.7217 -66.3863 -14.4676 -42.8693 -24.0977 -14.4226 GPRESSAVG: 417880 65.2804 -43.9626 51.8701 -67.6807 -64.5207 -16.3222 -51.1653 -23.4864 -20.6673 TIMING: 417880 CPU: 1331.28, 0.00311491/step Wall: 1331.28, 0.00311491/step, 0.0710545 hours remaining, 237.628906 MB of memory in use. ENERGY: 417880 3883.2912 20406.3648 14584.3748 242.5741 -203012.1773 2948.9829 104.6295 0.0000 52093.7827 -108748.1774 299.3837 -160841.9600 -108384.0865 299.3864 -155.9415 -122.4341 766609.5471 -7.0549 -6.6359 PRESSURE: 417920 131.141 96.5268 274.885 74.0153 394.623 -85.1021 179.917 -77.9196 355.525 GPRESSURE: 417920 97.7187 139.077 280.874 113.423 438.448 -36.4289 51.6127 9.77517 423.318 PRESSAVG: 417920 -7.406 -2.22182 50.4027 -17.7045 6.52721 89.1414 -56.2293 58.3366 -56.1098 GPRESSAVG: 417920 -11.4412 4.28235 52.0865 -13.6918 5.35971 93.1568 -67.2563 55.0017 -51.4251 TIMING: 417920 CPU: 1331.41, 0.00311831/step Wall: 1331.41, 0.00311831/step, 0.0710975 hours remaining, 237.628906 MB of memory in use. ENERGY: 417920 3954.6530 20426.3182 14580.3681 242.4413 -203395.2403 3338.8100 112.6736 0.0000 52064.0684 -108675.9077 299.2129 -160739.9761 -108313.6496 298.6276 293.7630 319.8283 764343.4668 -18.9962 -19.1689 PRESSURE: 417960 -37.485 -30.9313 -46.8723 -29.8898 -100.333 -55.8294 -107.858 53.254 196.313 GPRESSURE: 417960 -34.407 -21.5626 -107.596 8.4787 33.6906 -37.0562 61.2807 -23.9356 136.567 PRESSAVG: 417960 -27.7851 -13.7768 57.3478 -21.5693 113.716 -64.8267 -22.7065 8.55037 15.5732 GPRESSAVG: 417960 -26.3 -10.8373 51.5587 -22.1623 113.239 -66.7756 -17.7619 6.36672 13.0218 TIMING: 417960 CPU: 1331.53, 0.00310679/step Wall: 1331.53, 0.00310678/step, 0.0708001 hours remaining, 237.628906 MB of memory in use. ENERGY: 417960 4004.6723 20570.2836 14600.2979 252.2217 -203271.5643 3003.8670 117.9991 0.0000 52023.5931 -108698.6296 298.9803 -160722.2226 -108350.3676 299.1150 19.4983 45.2835 764519.0149 33.8346 33.3201 PRESSURE: 418000 70.3792 -124.167 197.021 -121.473 -201.485 -142.845 194.043 -19.9157 -175.521 GPRESSURE: 418000 106.063 -157.57 218.566 -106.775 -195.456 -90.8649 168.209 14.7829 -134.269 PRESSAVG: 418000 -97.8079 7.90888e-05 103.71 1.22372 -78.3772 -176.952 65.121 -57.8686 -42.6037 GPRESSAVG: 418000 -96.1418 -7.20956 105.755 -0.460387 -79.2087 -183.376 75.732 -51.0595 -43.5195 TIMING: 418000 CPU: 1331.66, 0.00316345/step Wall: 1331.66, 0.00316344/step, 0.0720562 hours remaining, 237.628906 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: 418000 3958.8090 20691.7469 14549.8145 248.3559 -202940.9281 2819.7873 121.7741 0.0000 51891.6232 -108659.0172 298.2219 -160550.6404 -108300.4027 298.9113 -102.2088 -74.5540 765343.8305 -72.9296 -72.9566 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 -122.105 -119.451 -126.836 -173.388 193.795 -163.392 -25.5971 -136.496 -96.8922 GPRESSURE: 418040 -164.217 -96.5519 -46.8739 -137.795 229.8 -270.866 -7.2896 -158.848 -29.5566 PRESSAVG: 418040 -82.2629 -72.175 -14.7519 -104.481 123.551 -158.945 41.6708 -71.3041 35.6847 GPRESSAVG: 418040 -82.5873 -73.6673 -21.3867 -102.841 125.693 -146.212 33.3936 -82.9706 34.4613 TIMING: 418040 CPU: 1331.81, 0.0038469/step Wall: 1331.81, 0.0038469/step, 0.0875811 hours remaining, 237.628906 MB of memory in use. ENERGY: 418040 3955.5061 20623.1030 14579.2684 263.3190 -202670.5067 2745.3888 116.5417 0.0000 51732.9658 -108654.4138 297.3101 -160387.3796 -108288.4831 298.7179 -8.4006 12.0087 764334.5822 25.6578 25.8555 PRESSURE: 418080 -132.496 -121.199 118.648 -159.71 143.7 -58.0867 169.635 -115.605 -402.752 GPRESSURE: 418080 -116.847 -144.829 148.542 -167.546 131.611 -106.256 195.225 -81.9711 -294.332 PRESSAVG: 418080 -104.051 39.0721 -114.321 1.49946 103.176 -49.4504 -32.7185 -60.7164 -37.389 GPRESSAVG: 418080 -105.149 37.6121 -108.448 -2.6637 97.1583 -57.2572 -25.252 -63.1517 -29.6384 TIMING: 418080 CPU: 1331.94, 0.00310983/step Wall: 1331.94, 0.00310983/step, 0.0707659 hours remaining, 237.628906 MB of memory in use. ENERGY: 418080 4029.4920 20377.0063 14584.6474 250.6258 -202896.8663 2824.8834 112.5090 0.0000 52072.4758 -108645.2265 299.2612 -160717.7024 -108270.2517 298.4293 -130.5162 -93.1893 764097.4842 -12.7545 -12.5430 PRESSURE: 418120 -173.784 184.176 -165.58 106.689 130.939 -15.0061 -137.484 -81.0047 -609.828 GPRESSURE: 418120 -201.258 210.138 -72.1903 125.475 115.459 -87.6718 -69.1707 53.335 -516.592 PRESSAVG: 418120 -19.1923 18.3543 30.7072 -42.7154 144.791 50.2006 78.6296 -22.7448 55.9197 GPRESSAVG: 418120 -21.0899 29.978 27.8089 -49.0046 150.028 49.7761 69.5914 -13.027 51.6379 TIMING: 418120 CPU: 1332.06, 0.00309705/step Wall: 1332.06, 0.00309704/step, 0.0704405 hours remaining, 237.628906 MB of memory in use. ENERGY: 418120 4073.8466 20507.6645 14465.3491 245.6096 -203046.7230 2894.0110 104.3654 0.0000 52118.5213 -108637.3554 299.5259 -160755.8767 -108277.4658 298.5109 -217.5579 -200.7970 763995.4193 60.5063 60.1920 PRESSURE: 418160 103.538 135.303 -178.433 22.7606 -115.286 -304.196 -188.553 -298.1 -293.906 GPRESSURE: 418160 103.511 135.136 -269.174 -13.431 -83.5311 -292.772 -180.21 -247.404 -256.162 PRESSAVG: 418160 -21.261 107.886 -6.98274 13.5236 65.4576 -98.3057 4.88064 -132.862 37.7531 GPRESSAVG: 418160 -21.0496 101.28 -3.38569 19.9925 67.9812 -102.568 2.80052 -131.224 35.6259 TIMING: 418160 CPU: 1332.19, 0.00312122/step Wall: 1332.19, 0.00312122/step, 0.0709558 hours remaining, 237.628906 MB of memory in use. ENERGY: 418160 3957.8127 20396.6478 14507.6720 275.0827 -202788.4225 2864.1820 109.9157 0.0000 52029.7390 -108647.3705 299.0156 -160677.1095 -108278.3207 298.5185 -101.8847 -78.7275 763385.0892 27.3166 27.5191 PRESSURE: 418200 -31.7841 245.888 162.467 125.826 -217.199 44.8026 159.909 83.6885 -250.18 GPRESSURE: 418200 21.9728 195.605 209.675 63.8265 -197.171 19.7443 146.779 -50.6726 -254.627 PRESSAVG: 418200 77.4239 162.261 58.4937 45.4932 -87.3291 -9.86011 46.5113 28.108 -45.6597 GPRESSAVG: 418200 79.3171 166.122 54.7574 43.298 -94.6819 -3.51409 45.6181 14.5992 -40.5516 TIMING: 418200 CPU: 1332.31, 0.00312796/step Wall: 1332.31, 0.00312796/step, 0.0710743 hours remaining, 237.628906 MB of memory in use. ENERGY: 418200 3991.9687 20521.0392 14562.6507 226.3873 -202908.9657 2961.7909 114.5788 0.0000 51868.5112 -108662.0389 298.0890 -160530.5501 -108301.1479 298.6040 -166.3877 -143.2750 763241.3813 -18.5216 -18.6388 PRESSURE: 418240 15.0651 -60.2858 -60.1429 -136.265 310.75 -75.5621 -32.9451 -90.6153 52.0553 GPRESSURE: 418240 48.7368 -33.5165 -24.0448 -219.034 339.427 -37.8841 16.9613 -134.04 78.9959 PRESSAVG: 418240 8.96416 -2.01277 25.8492 -109.071 72.8143 -7.49936 39.9094 -3.97318 11.8201 GPRESSAVG: 418240 5.53598 -16.7362 35.7271 -98.1895 79.9423 -5.71365 45.0555 8.21188 6.30586 TIMING: 418240 CPU: 1332.44, 0.00311576/step Wall: 1332.44, 0.00311576/step, 0.0707623 hours remaining, 237.628906 MB of memory in use. ENERGY: 418240 4018.7633 20466.0982 14548.9614 233.5615 -202988.5263 3081.0785 115.1032 0.0000 51818.4364 -108706.5237 297.8013 -160524.9601 -108361.4857 298.4161 125.9569 155.7198 764112.9386 31.1995 30.5947 PRESSURE: 418280 199.352 -198.232 161.874 -205.105 136.92 298.743 229.792 244.385 17.5526 GPRESSURE: 418280 234.974 -165.746 10.3934 -229.933 173.149 357.025 131.812 272.153 36.8517 PRESSAVG: 418280 52.4915 -11.4367 -88.0393 -53.4832 -22.7585 66.6258 -40.4254 33.9045 -37.0687 GPRESSAVG: 418280 53.4776 6.13931 -89.4598 -60.0662 -28.6268 60.6532 -49.7202 29.0447 -30.4819 TIMING: 418280 CPU: 1332.56, 0.00314527/step Wall: 1332.56, 0.00314527/step, 0.0713976 hours remaining, 237.628906 MB of memory in use. ENERGY: 418280 3965.1250 20403.3094 14491.4074 247.1383 -202795.8025 2813.3724 118.2059 0.0000 52074.8417 -108682.4024 299.2748 -160757.2442 -108308.0672 298.1587 117.9415 148.3249 764866.2586 -2.4452 -1.8770 PRESSURE: 418320 -111.713 22.1634 -161.534 38.2604 -113.954 9.04039 -100.026 -64.8084 -111.647 GPRESSURE: 418320 -77.2568 -39.739 -44.5333 80.5346 -56.8575 -91.142 -45.9827 -56.8762 -142.61 PRESSAVG: 418320 -97.9523 -80.3301 -63.9527 -69.6194 132.761 96.8355 -7.51846 28.5286 53.6549 GPRESSAVG: 418320 -96.9766 -73.7021 -67.3514 -73.0402 136.952 98.4496 6.32456 31.6752 46.9724 TIMING: 418320 CPU: 1332.69, 0.00312932/step Wall: 1332.69, 0.00312932/step, 0.0710007 hours remaining, 237.628906 MB of memory in use. ENERGY: 418320 3938.2857 20436.2752 14569.1393 258.2353 -202883.7538 2879.2662 126.4984 0.0000 52051.6149 -108624.4387 299.1413 -160676.0536 -108250.7851 298.8117 -112.4377 -92.2416 764591.1474 29.4879 28.9827 PRESSURE: 418360 108.1 -47.2455 216.922 -3.1094 -99.8904 21.7309 296.742 -75.5149 251.663 GPRESSURE: 418360 78.6126 -113.112 95.1168 -73.0756 -5.08649 88.4105 237.238 7.19322 266.853 PRESSAVG: 418360 -6.72353 -146.13 -66.108 -114.173 52.2458 129.367 16.9253 52.9424 53.2694 GPRESSAVG: 418360 -4.85628 -158.81 -68.3451 -107.048 48.0306 129.129 5.29504 48.3371 56.5755 TIMING: 418360 CPU: 1332.81, 0.00307565/step Wall: 1332.81, 0.00307565/step, 0.0697488 hours remaining, 237.628906 MB of memory in use. ENERGY: 418360 4024.8381 20489.0465 14546.3828 248.8044 -203214.4800 3107.6642 129.8370 0.0000 52082.1306 -108585.7764 299.3167 -160667.9070 -108228.4828 299.0558 86.6240 113.4597 763290.6944 32.9306 33.2499 PRESSURE: 418400 230.234 10.4315 -344.994 -4.78097 45.815 -62.3345 -301.689 -139.701 496.215 GPRESSURE: 418400 259.038 14.5213 -323.24 -77.1886 100.362 -114.998 -183.957 -35.2646 492.733 PRESSAVG: 418400 66.4756 -77.4042 -83.649 -65.8559 114.119 -76.9898 -25.7072 -170.354 -26.2286 GPRESSAVG: 418400 63.9085 -74.0677 -81.8915 -84.7567 114.165 -73.033 -21.6403 -166.422 -23.7912 TIMING: 418400 CPU: 1332.93, 0.0031171/step Wall: 1332.93, 0.0031171/step, 0.0706542 hours remaining, 237.628906 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: 418400 3989.5918 20515.0840 14605.0053 251.5056 -203076.1566 3031.9972 133.7454 0.0000 51997.8930 -108551.3343 298.8326 -160549.2273 -108203.3235 299.1342 257.4211 284.0442 764178.4487 51.4554 51.4275 PRESSURE: 418440 188.188 -75.0183 251.159 -121.657 107.222 41.3211 284.293 28.2082 116.142 GPRESSURE: 418440 213.322 -52.0051 190.524 -88.0115 95.1168 -47.8647 90.6471 -15.5525 205.427 PRESSAVG: 418440 -65.6339 41.8465 69.2511 7.34377 33.6735 -36.446 100.995 -76.4177 -15.395 GPRESSAVG: 418440 -64.181 40.8572 64.4144 28.5101 38.6175 -41.1467 101.55 -82.8738 -21.9877 TIMING: 418440 CPU: 1333.06, 0.00310455/step Wall: 1333.06, 0.00310455/step, 0.0703354 hours remaining, 237.628906 MB of memory in use. ENERGY: 418440 3844.1075 20543.0347 14663.4923 257.7682 -202980.1816 2952.5848 117.4878 0.0000 51950.3068 -108651.3996 298.5591 -160601.7064 -108282.8126 299.2148 137.1839 171.2885 764362.0314 -15.7851 -15.8504 PRESSURE: 418480 -530.994 75.3876 -107.977 23.6149 -140.034 -149.095 -63.419 -119.042 147.905 GPRESSURE: 418480 -506.085 -143.795 -194.897 -94.4676 -99.1145 -137.578 -9.34999 -198.122 147.656 PRESSAVG: 418480 31.671 -23.5699 -0.75206 -69.0346 44.7699 -93.3485 41.2654 -73.6096 45.1634 GPRESSAVG: 418480 32.8144 -27.9326 -2.33475 -85.5762 42.9215 -89.279 43.9456 -66.3433 46.3699 TIMING: 418480 CPU: 1333.18, 0.00313098/step Wall: 1333.18, 0.00313098/step, 0.0708994 hours remaining, 237.628906 MB of memory in use. ENERGY: 418480 4011.8097 20585.3013 14632.7192 235.5713 -203140.3699 2882.7395 115.5834 0.0000 52026.9756 -108649.6698 298.9997 -160676.6454 -108292.0860 298.9029 -174.3741 -152.5144 764603.7958 40.5348 40.7019 PRESSURE: 418520 13.7185 -41.0068 179.086 -110.399 84.7888 -180.967 212.559 -167.666 184.119 GPRESSURE: 418520 12.8004 96.3333 132.654 -80.8934 154.523 -215.042 100.117 -138.246 192.396 PRESSAVG: 418520 -94.144 -46.133 10.761 -109.162 25.2495 -118.188 49.234 -86.6556 -43.525 GPRESSAVG: 418520 -95.5123 -42.6808 24.9798 -100.587 29.0635 -117.994 47.1486 -92.3211 -46.3814 TIMING: 418520 CPU: 1333.31, 0.00313337/step Wall: 1333.31, 0.00313337/step, 0.0709185 hours remaining, 237.628906 MB of memory in use. ENERGY: 418520 3961.0994 20625.4964 14513.4813 254.3083 -202619.7010 2671.0813 115.1984 0.0000 51877.3095 -108601.7265 298.1396 -160479.0360 -108232.2755 298.8321 94.2087 119.9067 764850.9382 -37.4732 -37.6101 PRESSURE: 418560 221.91 -117.578 -208.061 -208.347 60.6509 129.012 -186.523 103.387 -59.2613 GPRESSURE: 418560 247.095 -179.486 -201.58 -268.235 148.219 38.285 -56.8753 191.278 -84.3768 PRESSAVG: 418560 25.2323 38.2564 -6.12204 -45.1847 -82.8455 -43.5852 21.058 -46.625 53.1658 GPRESSAVG: 418560 30.8224 44.4949 -10.8534 -47.6137 -88.1623 -49.1309 30.0466 -43.2469 52.8997 TIMING: 418560 CPU: 1333.43, 0.00311788/step Wall: 1333.43, 0.00311788/step, 0.0705333 hours remaining, 237.628906 MB of memory in use. ENERGY: 418560 3973.9687 20459.8740 14557.8306 234.6681 -203126.0944 3051.0385 105.2057 0.0000 52178.1076 -108565.4012 299.8683 -160743.5088 -108201.1731 298.6040 74.4333 103.6457 762795.4339 -1.4825 -1.4801 PRESSURE: 418600 -68.9132 -183.805 -58.368 -225.972 -218.271 152.257 -28.0717 129.118 -194.58 GPRESSURE: 418600 -91.1929 -209.545 -12.1679 -120.873 -133.595 119.83 -94.9015 87.6756 -174.367 PRESSAVG: 418600 36.7396 -13.4893 1.5545 -75.4323 -58.6136 -102.013 25.9907 -134.23 -72.2352 GPRESSAVG: 418600 27.0677 -18.5613 4.40901 -71.1739 -55.9019 -92.4172 12.5957 -128.562 -64.5182 TIMING: 418600 CPU: 1333.56, 0.00312298/step Wall: 1333.56, 0.00312298/step, 0.070614 hours remaining, 237.628906 MB of memory in use. ENERGY: 418600 4048.0916 20547.7568 14530.2066 254.7607 -202821.3097 2865.6856 106.8051 0.0000 51886.8611 -108581.1424 298.1945 -160468.0034 -108219.5508 298.9306 -160.5880 -133.0516 763440.8559 -31.3697 -31.1175 PRESSURE: 418640 -188.281 24.2614 -170.187 0.531877 -388.353 40.7126 -154.513 0.588127 -172.975 GPRESSURE: 418640 -124.737 -23.0328 -145.578 -78.0074 -386.98 30.9876 -210.675 -99.3789 -156.037 PRESSAVG: 418640 81.5988 -81.2811 -85.8337 -121.321 -6.70722 81.272 -65.8486 61.0063 50.893 GPRESSAVG: 418640 91.5209 -86.1029 -91.886 -117.405 -13.0678 72.5452 -66.0169 52.0859 46.5872 TIMING: 418640 CPU: 1333.68, 0.00310118/step Wall: 1333.68, 0.00310118/step, 0.0700867 hours remaining, 237.628906 MB of memory in use. ENERGY: 418640 4030.8992 20412.3726 14560.9976 218.3409 -202841.2187 2725.4742 125.8933 0.0000 52164.3517 -108602.8892 299.7892 -160767.2409 -108227.5260 299.5737 -249.8698 -222.5845 763075.6443 41.9282 41.6801 PRESSURE: 418680 239.965 -145.427 -120.993 -165.836 -64.9235 -378.321 -114.231 -457.993 181.14 GPRESSURE: 418680 188.576 -69.5553 9.11794 -31.0338 17.772 -362.437 -38.9067 -311.859 226.958 PRESSAVG: 418680 -0.270482 -38.0283 46.5885 -64.7135 -55.0995 -64.2253 67.2606 -127.255 35.7813 GPRESSAVG: 418680 -5.87966 -42.2419 47.3036 -60.0038 -54.7718 -59.8404 82.7264 -122.063 41.7335 TIMING: 418680 CPU: 1333.81, 0.00310419/step Wall: 1333.81, 0.00310418/step, 0.07012 hours remaining, 237.628906 MB of memory in use. ENERGY: 418680 3960.5588 20285.7055 14591.7578 252.8476 -202516.9241 2495.9936 126.2677 0.0000 52165.2502 -108638.5429 299.7944 -160803.7931 -108270.6325 299.0406 118.7270 144.4353 762987.5418 -6.5296 -6.3060 PRESSURE: 418720 -404.764 -15.1618 -67.0931 -2.22934 64.902 63.0139 -78.583 -70.8224 61.4598 GPRESSURE: 418720 -338.622 -127.424 31.1839 18.6653 117.925 30.7969 -52.0562 -29.8796 39.0136 PRESSAVG: 418720 -39.089 -53.5536 67.7616 -51.7583 -2.15941 93.5461 59.5933 -18.298 -9.33865 GPRESSAVG: 418720 -37.1327 -56.5391 64.6849 -50.2365 0.8224 82.5892 50.1485 -21.0563 -15.0653 TIMING: 418720 CPU: 1333.93, 0.00312351/step Wall: 1333.93, 0.00312351/step, 0.070522 hours remaining, 237.628906 MB of memory in use. ENERGY: 418720 3988.1992 20423.0428 14563.0575 255.4152 -202849.8351 2689.4287 113.3145 0.0000 52116.4782 -108700.8990 299.5141 -160817.3772 -108332.8509 299.4409 -92.8006 -60.5611 762371.4968 -16.8624 -17.1252 PRESSURE: 418760 141.205 -158.743 122.995 -138.404 306.412 -87.5754 38.4257 -174.466 325.35 GPRESSURE: 418760 178.571 -133.1 145.762 -186.18 332.318 -95.3291 116.691 -198.423 336.531 PRESSAVG: 418760 76.8585 -27.0987 52.9734 -13.2462 -28.486 -57.5296 5.53559 -168.074 30.1761 GPRESSAVG: 418760 68.6967 -20.5509 52.516 -19.0186 -19.8263 -47.8545 11.4149 -161.488 29.8631 TIMING: 418760 CPU: 1334.06, 0.00309866/step Wall: 1334.06, 0.00309866/step, 0.0699264 hours remaining, 237.628906 MB of memory in use. ENERGY: 418760 3957.4564 20548.3235 14516.1895 244.7965 -203049.2658 2878.5720 107.5071 0.0000 52212.2738 -108584.1469 300.0647 -160796.4208 -108212.6101 299.7991 257.6556 282.4733 762035.5255 26.1829 26.2445 PRESSURE: 418800 5.24293 -39.7273 25.618 -26.217 164.225 112.16 -22.2179 35.2678 -30.7716 GPRESSURE: 418800 71.4958 -30.8034 11.2837 -35.9564 128.295 124.446 58.73 -60.6745 16.6967 PRESSAVG: 418800 -20.9467 -106.366 75.0735 -81.3161 35.6828 -3.61762 15.6161 -84.2036 45.8127 GPRESSAVG: 418800 -7.24016 -96.9022 72.7989 -81.2373 26.3796 -5.66564 13.7789 -100.365 38.9558 TIMING: 418800 CPU: 1334.18, 0.00310003/step Wall: 1334.18, 0.00310003/step, 0.0699229 hours remaining, 237.628906 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: 418800 3970.6440 20376.9270 14600.7644 243.3738 -203328.0129 3203.7894 108.0761 0.0000 52160.1841 -108664.2542 299.7653 -160824.4382 -108297.9851 299.3502 46.2319 72.1624 763312.9657 20.1829 19.3651 PRESSURE: 418840 -225.45 -78.3238 171.359 -58.4711 -505.417 4.58603 90.4933 -58.7385 -217.634 GPRESSURE: 418840 -273.288 -191.166 208.58 -9.00787 -414.077 -8.7958 51.2189 -104.586 -172.312 PRESSAVG: 418840 105.15 -23.4187 -49.2417 -1.11945 -76.0882 77.7231 -118.737 10.0943 68.0693 GPRESSAVG: 418840 91.923 -36.1735 -43.9042 1.86614 -71.1668 84.1913 -123.894 10.2368 77.6629 TIMING: 418840 CPU: 1334.3, 0.00311273/step Wall: 1334.3, 0.00311273/step, 0.0701748 hours remaining, 237.628906 MB of memory in use. ENERGY: 418840 4008.4331 20498.3925 14465.6663 248.7665 -202806.8657 2645.5255 117.2371 0.0000 52199.1794 -108623.6654 299.9894 -160822.8448 -108253.2283 299.1091 -316.1672 -286.5588 764389.5364 32.3770 32.8063 PRESSURE: 418880 202.245 -335.782 49.2059 -370.436 303.426 39.6876 48.9607 70.1147 -190.213 GPRESSURE: 418880 202.844 -222.731 47.8114 -276.37 303.036 10.5176 90.0705 -19.5198 -112.952 PRESSAVG: 418880 -34.5837 -142.695 43.0622 -152.175 -121.997 -13.8238 1.99705 -40.4757 5.65257 GPRESSAVG: 418880 -30.2527 -120.078 45.8214 -161.858 -128.201 -24.7438 3.41279 -33.383 5.28119 TIMING: 418880 CPU: 1334.43, 0.00313074/step Wall: 1334.43, 0.00313074/step, 0.070546 hours remaining, 237.628906 MB of memory in use. ENERGY: 418880 3956.1353 20309.3906 14533.0521 226.3308 -202987.0542 2838.3694 120.4307 0.0000 52233.7656 -108769.5798 300.1882 -161003.3453 -108401.0160 298.5475 105.1529 130.9757 763011.1974 -50.3093 -51.0574 PRESSURE: 418920 -305.883 -147.294 -3.42231 -199.01 -160.876 -305.118 -1.14238 -291.922 175.692 GPRESSURE: 418920 -232.471 -159.253 -11.8986 -229.491 -195.159 -298.989 -71.5968 -240.176 226.731 PRESSAVG: 418920 32.6007 -10.7892 4.78292 -58.1839 -44.8256 -37.6331 15.4445 -17.356 30.5397 GPRESSAVG: 418920 34.9483 -31.5791 13.801 -57.5299 -45.8006 -33.2628 1.51297 -12.3774 28.507 TIMING: 418920 CPU: 1334.55, 0.00311028/step Wall: 1334.55, 0.00311028/step, 0.0700504 hours remaining, 237.628906 MB of memory in use. ENERGY: 418920 3993.6258 20220.8061 14561.0234 254.0061 -202878.4842 3151.0339 127.9728 0.0000 52007.5883 -108562.4279 298.8883 -160570.0162 -108201.1914 298.9541 -97.0221 -66.9664 763630.7466 6.1050 5.8849 PRESSURE: 418960 -307.168 179.793 -59.1364 174.261 -416.023 433.231 -32.097 450.954 -231.867 GPRESSURE: 418960 -253.909 211.893 14.1432 193.404 -396.992 405.901 -7.183 324.129 -214.747 PRESSAVG: 418960 140.551 12.9251 -67.2615 -14.2791 -12.8607 -73.3941 -54.4724 -54.8991 -34.2634 GPRESSAVG: 418960 138.19 17.4883 -72.0654 -13.8269 -8.85051 -77.9626 -39.818 -47.3144 -35.3062 TIMING: 418960 CPU: 1334.68, 0.00310404/step Wall: 1334.68, 0.00310404/step, 0.0698753 hours remaining, 237.628906 MB of memory in use. ENERGY: 418960 4063.0286 20418.6476 14503.0240 232.7670 -202576.4341 2675.5911 126.2520 0.0000 52113.1947 -108443.9291 299.4952 -160557.1238 -108082.8472 299.4751 -318.3526 -288.5491 764723.3163 31.1423 31.3443 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 419000 WRITING COORDINATES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART COORDINATES PRESSURE: 419000 118.195 116.185 110.507 141.398 151.896 -92.589 209.826 -49.9256 -59.7461 GPRESSURE: 419000 72.3369 79.521 -2.40718 123.473 230.051 -125.071 162.124 -35.0425 -10.0316 PRESSAVG: 419000 -76.8183 151.137 -33.3983 154.527 -10.5981 73.1443 29.5534 106.095 68.2591 GPRESSAVG: 419000 -78.7429 152.94 -43.9042 157.276 -12.5698 77.1149 32.8622 90.5301 73.4431 TIMING: 419000 CPU: 1334.87, 0.00471747/step Wall: 1334.87, 0.00471747/step, 0.106143 hours remaining, 237.628906 MB of memory in use. ENERGY: 419000 4012.2057 20528.8429 14598.4817 235.6160 -202833.3150 3029.4764 124.9467 0.0000 51851.0959 -108452.6497 297.9890 -160303.7456 -108095.0793 299.2951 70.1150 97.4521 764122.1064 -6.3858 -5.9565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 419000 WRITING VELOCITIES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 419040 86.2919 67.2255 59.0768 134.16 -221.488 71.8734 111.151 46.0383 -24.9665 GPRESSURE: 419040 122.747 -37.0103 72.3168 119.531 -169.091 77.3113 218.662 51.8238 -26.2783 PRESSAVG: 419040 30.4403 14.6127 22.8668 59.6165 64.3639 -178.687 114.475 -171.976 -53.2189 GPRESSAVG: 419040 34.5653 16.3242 24.9404 42.4549 64.3682 -178.258 103.493 -165.036 -58.3092 TIMING: 419040 CPU: 1335, 0.00341519/step Wall: 1335, 0.0034152/step, 0.076804 hours remaining, 237.628906 MB of memory in use. ENERGY: 419040 3905.0585 20404.9964 14572.7060 246.6605 -202466.0780 2753.5429 127.9323 0.0000 51981.5960 -108473.5854 298.7389 -160455.1813 -108110.0131 298.9143 -53.3875 -24.2075 764449.2944 13.8618 13.5414 PRESSURE: 419080 -221.29 75.0368 353.509 158.882 249.854 -39.3804 299.813 -83.7189 48.5451 GPRESSURE: 419080 -198.425 70.6588 355.89 54.6019 323.449 -18.3797 222.162 -116.511 35.061 PRESSAVG: 419080 -0.962831 -24.8504 14.8296 53.238 71.1284 111.647 8.70264 69.9106 63.3604 GPRESSAVG: 419080 -6.1226 -33.432 20.0282 70.7427 70.1197 113.394 12.4245 70.6523 68.9966 TIMING: 419080 CPU: 1335.13, 0.00310033/step Wall: 1335.13, 0.00310033/step, 0.0696885 hours remaining, 237.628906 MB of memory in use. ENERGY: 419080 3985.5334 20472.1756 14498.9633 233.9394 -203114.3577 2980.2951 125.3693 0.0000 52238.9912 -108579.0902 300.2182 -160818.0814 -108214.6287 299.3164 25.7033 53.3618 764252.1723 44.5087 44.3312 PRESSURE: 419120 -35.4016 13.7433 176.893 58.2133 -55.8592 -206.401 82.3657 -256.06 4.09439 GPRESSURE: 419120 89.7589 81.6912 203.405 -33.2373 -104.691 -229.566 166.941 -243.636 17.7485 PRESSAVG: 419120 -92.8421 -46.5348 246.27 20.7221 12.1711 -61.7865 168.108 -108.006 1.50599 GPRESSAVG: 419120 -86.8246 -45.5223 240.307 16.6523 9.69214 -66.063 174.122 -110.34 0.0940019 TIMING: 419120 CPU: 1335.25, 0.00315982/step Wall: 1335.25, 0.00315982/step, 0.0709906 hours remaining, 237.628906 MB of memory in use. ENERGY: 419120 3955.7369 20362.4605 14474.6744 255.5281 -202928.8999 3063.8279 120.5900 0.0000 52011.8315 -108684.2505 298.9127 -160696.0820 -108319.4035 299.5303 -29.0555 0.9387 763590.6018 -26.3883 -25.6795 PRESSURE: 419160 278.991 109.333 121.068 103.885 -54.7876 100.956 31.2972 2.02398 -27.2385 GPRESSURE: 419160 284.647 109.293 130.134 58.463 -50.2224 44.9033 -144.005 -25.2788 26.0382 PRESSAVG: 419160 82.1494 -44.27 194.705 -26.7539 -34.7239 -38.2421 95.523 -111.422 -21.077 GPRESSAVG: 419160 78.3217 -33.2578 195.639 -22.6161 -34.5323 -36.0364 95.0488 -102.813 -18.8351 TIMING: 419160 CPU: 1335.38, 0.0031447/step Wall: 1335.38, 0.0031447/step, 0.070616 hours remaining, 237.628906 MB of memory in use. ENERGY: 419160 4005.3575 20496.5209 14486.4485 222.9115 -203029.9226 3141.1670 121.0966 0.0000 51871.4578 -108684.9626 298.1060 -160556.4204 -108320.4290 298.3073 65.6551 86.8210 764525.8695 8.7828 8.3181 PRESSURE: 419200 28.881 -16.4352 -118.538 -39.1324 25.3821 -112.69 -167.581 -213.016 315.58 GPRESSURE: 419200 41.8178 -123.823 -91.7171 -30.3253 51.347 -140.164 -90.1395 -129.899 359.017 PRESSAVG: 419200 -12.3153 -17.132 -25.31 -25.1085 -118.002 0.792004 -93.1941 -104.096 -23.7578 GPRESSAVG: 419200 -10.9704 -22.0902 -26.4953 -26.2591 -113.938 -2.31754 -91.6358 -103.464 -26.1491 TIMING: 419200 CPU: 1335.5, 0.00310424/step Wall: 1335.5, 0.00310425/step, 0.0696731 hours remaining, 237.628906 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: 419200 4039.3401 20351.7468 14526.2598 253.8816 -203038.8399 3160.7220 118.5412 0.0000 51911.3091 -108677.0393 298.3350 -160588.3483 -108317.0030 298.5599 123.2812 150.7273 763679.6536 -51.3584 -50.3523 PRESSURE: 419240 265.852 -3.55303 70.4319 -90.5767 41.3316 -78.6114 41.9873 -132.283 90.5816 GPRESSURE: 419240 277.832 -7.63055 157.691 -88.4215 85.6922 -88.698 -62.3418 -89.3215 113.464 PRESSAVG: 419240 12.9468 46.2371 42.9523 -12.3334 98.0133 -55.5148 -0.0914896 -133.307 -5.0091 GPRESSAVG: 419240 9.87867 54.7718 53.987 -20.2401 95.7715 -50.1244 -10.5561 -137.201 -3.95079 TIMING: 419240 CPU: 1335.63, 0.00311358/step Wall: 1335.63, 0.00311357/step, 0.0698478 hours remaining, 237.628906 MB of memory in use. ENERGY: 419240 3902.2273 20520.7945 14546.4757 260.7838 -202752.9748 2819.5961 119.1661 0.0000 51904.7102 -108679.2211 298.2971 -160583.9313 -108314.9357 298.7110 132.5883 158.9960 764005.2689 35.3170 33.8998 PRESSURE: 419280 317.678 -82.4232 -88.6444 -218.344 -63.0221 -43.5646 -57.7665 -52.6969 -272.565 GPRESSURE: 419280 298.974 -139.013 -80.118 -217.52 11.9225 32.655 -21.2563 -141.586 -239.68 PRESSAVG: 419280 -19.2765 -55.7733 70.0947 -165.503 -63.3897 -20.6893 77.3384 -43.4651 -32.3154 GPRESSAVG: 419280 -18.6405 -63.7992 65.4473 -165.041 -60.5779 -21.1431 81.9147 -47.7321 -34.1955 TIMING: 419280 CPU: 1335.75, 0.00309847/step Wall: 1335.75, 0.00309847/step, 0.0694746 hours remaining, 237.628906 MB of memory in use. ENERGY: 419280 3954.7557 20327.6866 14492.9700 237.9225 -202771.4956 2811.2440 118.3939 0.0000 52230.3850 -108598.1379 300.1687 -160828.5229 -108219.8262 299.3316 -5.9695 23.7389 764696.1018 -38.3272 -37.8046 PRESSURE: 419320 377.475 -108.027 -41.6299 -217.76 328.271 74.8334 -18.991 42.7163 367.12 GPRESSURE: 419320 460.777 -69.9261 -133.508 -222.773 338.637 -5.2062 138.167 163.331 329.054 PRESSAVG: 419320 -76.0455 -32.0161 -31.4018 -162.447 81.4808 17.9838 -4.10349 -5.37671 -13.9111 GPRESSAVG: 419320 -75.9652 -32.5296 -38.9602 -156.895 80.6009 15.9931 2.41749 -6.30629 -14.4674 TIMING: 419320 CPU: 1335.88, 0.00313819/step Wall: 1335.88, 0.00313819/step, 0.0703304 hours remaining, 237.628906 MB of memory in use. ENERGY: 419320 3956.7589 20336.5258 14469.9811 246.0741 -203205.3610 3106.3953 119.6568 0.0000 52273.9533 -108696.0156 300.4191 -160969.9689 -108328.3755 299.3751 357.6220 376.1559 764165.3892 -2.8252 -3.2772 PRESSURE: 419360 -289.532 -74.9978 34.0337 -113.218 235.031 32.3886 94.4721 59.1311 -306.521 GPRESSURE: 419360 -281.476 -131.571 72.914 -162.696 280.396 -66.2156 160.391 -23.858 -248.725 PRESSAVG: 419360 -80.4544 11.4705 67.1312 -60.551 138.014 -24.1678 111.321 -27.7661 66.2169 GPRESSAVG: 419360 -76.1717 8.8174 66.4526 -49.241 138.859 -26.8245 104.762 -15.0863 62.609 TIMING: 419360 CPU: 1336, 0.00313089/step Wall: 1336, 0.00313089/step, 0.0701319 hours remaining, 237.628906 MB of memory in use. ENERGY: 419360 3957.3880 20351.9102 14626.1269 267.7907 -203165.4809 3020.1112 120.3776 0.0000 52138.4692 -108683.3072 299.6405 -160821.7764 -108316.2595 299.5421 -120.3408 -83.2682 764710.0049 41.2586 41.7653 PRESSURE: 419400 -82.3453 107.281 -72.5395 128.605 105.067 -43.8432 25.6045 -4.39382 -355.275 GPRESSURE: 419400 -103.539 27.1381 -71.7177 161.748 118.021 -64.1361 -40.3563 175.638 -285.008 PRESSAVG: 419400 -6.92946 15.4476 -106.186 10.1793 131.635 17.1784 -21.4672 47.0975 -34.4781 GPRESSAVG: 419400 -4.47691 16.606 -100.405 0.0100017 128.11 15.742 -17.5803 41.1078 -32.798 TIMING: 419400 CPU: 1336.13, 0.00312633/step Wall: 1336.13, 0.00312633/step, 0.0699951 hours remaining, 237.628906 MB of memory in use. ENERGY: 419400 3995.2248 20484.7289 14562.1393 241.1350 -202993.2834 3018.0629 124.9288 0.0000 51823.2954 -108743.7683 297.8292 -160567.0637 -108388.1789 299.0209 -110.8512 -90.1755 765230.1704 30.0757 30.2785 PRESSURE: 419440 -238.207 -93.0783 133.629 -97.0414 -285.672 119.642 188.085 168.834 -371.449 GPRESSURE: 419440 -207.442 -71.8755 168.842 -132.786 -289.899 9.12054 45.2505 107.891 -303.514 PRESSAVG: 419440 -31.1221 2.67664 -28.6932 14.4375 79.2075 -30.9442 57.3742 21.6914 93.3026 GPRESSAVG: 419440 -32.4227 10.6804 -31.643 10.2224 85.4145 -24.4649 53.7675 4.30262 90.3154 TIMING: 419440 CPU: 1336.25, 0.00314431/step Wall: 1336.25, 0.00314431/step, 0.0703627 hours remaining, 237.628906 MB of memory in use. ENERGY: 419440 4042.4348 20391.7445 14490.7986 237.7911 -203160.7369 3023.0380 120.9000 0.0000 52206.9629 -108647.0669 300.0341 -160854.0299 -108289.0589 299.8051 -298.4426 -266.9517 764461.4474 47.1294 47.7691 PRESSURE: 419480 -150.533 -40.207 31.4855 -33.7627 -64.8758 -87.5343 -5.78636 -34.4871 264.35 GPRESSURE: 419480 -152.6 -43.5894 5.85332 -11.7451 -46.3903 16.1099 49.0845 49.0828 314.742 PRESSAVG: 419480 81.7764 23.5781 19.4247 23.8981 25.9989 -57.1403 15.2194 -13.2411 -16.4042 GPRESSAVG: 419480 74.68 14.8177 18.1615 23.9212 18.9343 -61.8506 22.1776 -0.114073 -4.81965 TIMING: 419480 CPU: 1336.38, 0.00316037/step Wall: 1336.38, 0.00316037/step, 0.070687 hours remaining, 237.628906 MB of memory in use. ENERGY: 419480 3912.8083 20410.1258 14468.8747 241.7344 -202971.8685 2799.4876 105.9163 0.0000 52420.5316 -108612.3899 301.2615 -161032.9215 -108256.6853 299.8745 16.3138 38.5838 764622.2254 30.4570 29.5982 PRESSURE: 419520 99.0686 -23.0321 421.859 20.1037 112.184 13.2588 296.264 53.1266 -37.3055 GPRESSURE: 419520 109.485 -88.6961 406.925 136.934 142.223 -76.1449 229.457 -15.3064 21.1481 PRESSAVG: 419520 70.4577 -37.8199 124.933 -16.3688 -144.043 -75.4287 41.8199 -18.1282 -28.4973 GPRESSAVG: 419520 76.2133 -37.3089 125.851 -6.54444 -141.262 -73.5659 44.6662 -19.4874 -36.6455 TIMING: 419520 CPU: 1336.51, 0.00321251/step Wall: 1336.51, 0.00321251/step, 0.0718175 hours remaining, 237.628906 MB of memory in use. ENERGY: 419520 3959.6476 20457.8022 14525.6727 238.7237 -202769.7681 2950.2638 113.4696 0.0000 51942.6838 -108581.5048 298.5153 -160524.1886 -108219.4848 299.6508 57.9825 90.9520 766032.1366 -34.0274 -33.8979 PRESSURE: 419560 -221.453 -167.601 223.112 -104.651 -336.791 -8.35005 63.9061 14.3648 -311.013 GPRESSURE: 419560 -137.369 -99.4279 216.488 -135.109 -389.987 30.6865 17.3433 124.204 -273.957 PRESSAVG: 419560 31.0247 -79.2434 69.0363 -26.9898 -29.8815 -84.4474 -81.4338 -42.7414 -37.873 GPRESSAVG: 419560 34.1328 -82.0072 72.8062 -35.6654 -31.445 -78.7274 -93.1955 -35.4841 -39.2896 TIMING: 419560 CPU: 1336.63, 0.0031532/step Wall: 1336.63, 0.0031532/step, 0.0704564 hours remaining, 237.628906 MB of memory in use. ENERGY: 419560 3950.1282 20736.2210 14535.6783 243.0745 -202681.6618 2891.1872 104.6245 0.0000 51604.2876 -108616.4605 296.5706 -160220.7481 -108258.5674 299.0915 -289.7522 -267.1043 765079.3459 -12.2433 -12.2006 PRESSURE: 419600 -109.304 -47.8721 -220.048 55.8063 -452.046 66.1573 -342.963 52.0603 -347.4 GPRESSURE: 419600 -92.1702 -81.8601 -155.983 93.3317 -354.87 13.6111 -418.757 3.15505 -388.767 PRESSAVG: 419600 133.501 -89.426 20.6454 -2.77414 -115.528 130.031 -133.726 119.841 -19.3666 GPRESSAVG: 419600 132.254 -82.588 26.1507 1.13828 -115.414 121.849 -122.724 105.437 -17.7044 TIMING: 419600 CPU: 1336.76, 0.00316236/step Wall: 1336.76, 0.00316236/step, 0.0706262 hours remaining, 237.628906 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: 419600 3991.0441 20523.1165 14519.0554 249.1446 -202822.4309 2779.0747 107.4703 0.0000 51974.6652 -108678.8601 298.6991 -160653.5253 -108312.7203 299.0443 -302.9170 -278.6023 764397.9468 -0.4645 -0.2882 PRESSURE: 419640 -284.445 -201.084 28.1793 -96.2861 98.3894 -74.6321 -30.635 -115.286 -211.319 GPRESSURE: 419640 -171.599 -265.082 32.8107 42.0536 14.103 6.54466 -33.4788 -51.8415 -150.691 PRESSAVG: 419640 60.6848 -122.017 17.0935 -10.6827 16.7923 14.1339 -69.0007 -6.73855 26.9295 GPRESSAVG: 419640 57.5284 -120.802 12.3615 -14.3041 19.7475 21.9731 -72.4632 1.22032 25.6095 TIMING: 419640 CPU: 1336.89, 0.00321323/step Wall: 1336.89, 0.00321322/step, 0.0717263 hours remaining, 237.628906 MB of memory in use. ENERGY: 419640 4012.7295 20413.4981 14549.7666 256.3729 -202860.2857 2783.4256 118.2447 0.0000 52044.0313 -108682.2170 299.0978 -160726.2484 -108319.9009 298.8796 -132.4583 -102.7291 765424.1581 34.8022 34.2952 PRESSURE: 419680 126.385 -81.3299 34.7522 -21.8905 69.8 204.19 -1.25489 169.744 -154.427 GPRESSURE: 419680 141.862 -80.9888 -76.4466 -7.23058 104.52 202.137 50.6925 95.7594 -110.197 PRESSAVG: 419680 -16.0284 -76.5008 112.188 6.98634 -52.648 50.49 54.6379 7.22577 -31.677 GPRESSAVG: 419680 -14.1706 -83.3689 101.771 1.87453 -54.0515 41.8373 66.9946 2.43752 -30.8171 TIMING: 419680 CPU: 1337.02, 0.00320436/step Wall: 1337.02, 0.00320437/step, 0.071493 hours remaining, 237.628906 MB of memory in use. ENERGY: 419680 3948.4003 20412.8337 14497.3145 256.4510 -202856.9163 2950.9360 119.3258 0.0000 52093.5695 -108578.0855 299.3825 -160671.6550 -108217.1832 298.8564 13.9195 45.3949 765527.4725 -33.4511 -33.0131 PRESSURE: 419720 8.452 107.487 93.1401 123.814 -417.038 -75.3802 142.774 -117.305 326.477 GPRESSURE: 419720 134.232 64.8331 22.806 140.894 -375.501 -20.7174 69.1496 -170.015 225.695 PRESSAVG: 419720 -1.02386 -156.366 72.7073 -112.074 -23.8943 -8.67066 85.4119 -49.117 -11.315 GPRESSAVG: 419720 -1.97811 -166.103 78.7194 -98.5142 -22.5447 -7.47605 72.2554 -49.8989 -12.8054 TIMING: 419720 CPU: 1337.15, 0.00319221/step Wall: 1337.15, 0.00319221/step, 0.0711862 hours remaining, 237.628906 MB of memory in use. ENERGY: 419720 3946.8598 20488.2998 14555.6053 246.1228 -203033.9413 3012.4039 130.0581 0.0000 51967.7578 -108686.8337 298.6594 -160654.5915 -108315.7571 299.2008 -27.3696 -5.1912 765672.2210 -12.0777 -12.4428 PRESSURE: 419760 -43.557 161.28 -95.7399 101.602 -91.7591 -109.272 -37.457 -161.549 236.692 GPRESSURE: 419760 29.4699 148.97 -100.759 148.342 -92.7446 -162.887 -80.4807 -241.914 232.911 PRESSAVG: 419760 -44.5489 -8.25916 -27.5627 -37.6559 87.4682 -42.8757 36.4965 -87.7466 -24.4021 GPRESSAVG: 419760 -42.3769 -1.89528 -20.0084 -45.5555 81.3069 -43.3178 39.6753 -84.8309 -20.1234 TIMING: 419760 CPU: 1337.27, 0.00315196/step Wall: 1337.27, 0.00315197/step, 0.0702538 hours remaining, 237.628906 MB of memory in use. ENERGY: 419760 3916.5169 20354.2720 14579.9626 236.9170 -203151.2610 2999.6314 119.2354 0.0000 52231.5240 -108713.2017 300.1753 -160944.7257 -108350.4746 299.0108 33.7921 56.5454 764811.9570 6.1724 6.2689 PRESSURE: 419800 -57.6582 229.785 -118.54 150.024 456.023 62.5754 -97.6761 22.5828 -115.431 GPRESSURE: 419800 -66.2156 179.309 -122.139 156.592 474.32 109.067 -157.354 23.0897 -46.062 PRESSAVG: 419800 -96.5173 143.85 -11.4997 65.8472 10.258 -70.5798 23.9072 -124.218 102.057 GPRESSAVG: 419800 -96.8183 152.567 -14.8575 70.8196 19.8916 -65.5991 15.0863 -127.128 92.2127 TIMING: 419800 CPU: 1337.4, 0.00318723/step Wall: 1337.4, 0.00318723/step, 0.0710044 hours remaining, 237.628906 MB of memory in use. ENERGY: 419800 3982.0544 20371.9575 14597.0307 214.9092 -203186.2884 3093.2204 112.3208 0.0000 52022.1029 -108792.6925 298.9717 -160814.7954 -108417.7771 298.8678 94.3111 120.6807 762862.5560 5.2659 5.0953 PRESSURE: 419840 -42.7336 -123.593 39.2861 -142.558 -126.418 44.7389 119.249 -5.2032 366.944 GPRESSURE: 419840 -42.9155 -115.419 -3.67045 -103.579 -45.4144 29.2201 175.287 33.3404 380.158 PRESSAVG: 419840 -32.5808 101.523 -75.4738 48.4244 -51.8294 -26.8326 -20.0522 -73.7023 15.6764 GPRESSAVG: 419840 -37.7061 94.4842 -67.7667 48.4652 -55.6801 -30.9333 -16.2469 -61.9303 25.3327 TIMING: 419840 CPU: 1337.53, 0.00317105/step Wall: 1337.53, 0.00317106/step, 0.0706089 hours remaining, 237.628906 MB of memory in use. ENERGY: 419840 3985.8075 20348.0776 14627.0731 236.0746 -203261.5418 3152.2405 105.1518 0.0000 52021.9790 -108785.1377 298.9710 -160807.1167 -108429.9581 299.0503 65.9307 97.2762 763891.1931 -22.9113 -22.6845 PRESSURE: 419880 307.445 -38.247 -307.56 12.174 -168.376 190.798 -236.73 92.8464 144.297 GPRESSURE: 419880 303.751 -151.301 -149.375 101.939 -103.067 256.033 -232.153 95.3044 148.049 PRESSAVG: 419880 80.8946 -80.3981 49.2458 -65.5528 35.0512 52.888 118.323 -15.0621 23.7067 GPRESSAVG: 419880 83.8682 -79.7845 43.9598 -66.2909 32.1323 57.1747 122.386 -27.9687 23.7553 TIMING: 419880 CPU: 1337.65, 0.00315778/step Wall: 1337.65, 0.00315778/step, 0.0702781 hours remaining, 237.628906 MB of memory in use. ENERGY: 419880 3972.2799 20289.7176 14597.3273 255.7119 -203051.2383 2738.2320 108.9224 0.0000 52280.9361 -108808.1111 300.4593 -161089.0472 -108442.1297 298.9964 94.4552 116.2446 763950.8256 46.5508 46.5853 PRESSURE: 419920 96.9941 -346.745 -55.5034 -297.117 287.046 168.34 -26.8315 83.0788 -102.362 GPRESSURE: 419920 136.652 -314.815 -46.9653 -308.609 332.919 154.503 89.1179 80.313 -109.198 PRESSAVG: 419920 7.66214 -106.867 -98.5211 -58.206 71.6462 18.2856 -46.2074 -76.9515 -16.9363 GPRESSAVG: 419920 8.64775 -106.254 -105.73 -67.979 74.3052 13.5221 -51.9737 -64.32 -19.3081 TIMING: 419920 CPU: 1337.78, 0.00312881/step Wall: 1337.78, 0.00312881/step, 0.0695987 hours remaining, 237.628906 MB of memory in use. ENERGY: 419920 4024.1120 20439.2016 14623.3155 239.2665 -202887.3429 2790.8291 110.2797 0.0000 51892.4737 -108767.8649 298.2268 -160660.3386 -108415.2777 298.7279 93.8925 120.1246 764233.6934 20.7907 21.2149 PRESSURE: 419960 -359.422 56.2868 -174.143 98.986 -462.888 -35.111 -136.512 -132.668 15.3542 GPRESSURE: 419960 -323.131 170.545 -145.564 -18.8086 -356.29 79.9246 -156.003 -160.04 -39.9431 PRESSAVG: 419960 -1.9359 13.3676 -5.99211 62.4861 -105.786 72.3526 26.6444 -31.8553 -26.2398 GPRESSAVG: 419960 -1.23181 8.18675 -0.84173 73.2948 -106.939 72.4455 28.1763 -39.8646 -24.3616 TIMING: 419960 CPU: 1337.9, 0.00315432/step Wall: 1337.9, 0.00315431/step, 0.0701308 hours remaining, 237.628906 MB of memory in use. ENERGY: 419960 3929.7039 20544.6422 14591.5084 236.5438 -202991.7135 2856.2427 115.1142 0.0000 51996.2510 -108721.7073 298.8232 -160717.9583 -108365.0105 298.3418 -268.9852 -239.7880 764040.9972 -44.6539 -44.1775 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 -326.944 -121.846 8.33986 -41.1597 -299.902 -169.961 37.6544 -201.847 -138.214 GPRESSURE: 420000 -152.711 -107.731 -4.97385 17.7927 -278.177 -185.781 14.2706 -210.914 -241.424 PRESSAVG: 420000 23.8757 -16.3022 -37.8333 46.7441 -7.62946 80.0626 0.180745 10.7419 35.8958 GPRESSAVG: 420000 26.7355 -18.6349 -38.649 42.1002 -6.68866 79.5736 0.114906 10.4399 32.6719 TIMING: 420000 CPU: 1338.09, 0.00459338/step Wall: 1338.09, 0.00459339/step, 0.102075 hours remaining, 237.628906 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: 420000 4005.0596 20508.1124 14578.4014 236.0894 -203044.2704 2925.0269 112.4280 0.0000 51903.7021 -108775.4506 298.2913 -160679.1527 -108420.1235 298.4160 -255.0199 -224.1039 763317.5938 17.3807 17.5729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 PRESSURE: 420040 -95.8251 15.0989 -102.837 110.587 -62.8017 178.061 -93.485 156.499 -138.494 GPRESSURE: 420040 -125.962 -83.2495 -40.2008 182.274 7.25293 188.885 -181.92 209.88 -94.049 PRESSAVG: 420040 60.4966 -10.2449 -80.3373 77.4963 16.276 -8.30177 -68.9562 -31.882 -5.47758 GPRESSAVG: 420040 58.2501 -2.07294 -83.0301 84.5052 16.0128 -12.6135 -61.4717 -26.5411 -3.75142 TIMING: 420040 CPU: 1338.22, 0.00329915/step Wall: 1338.22, 0.00329915/step, 0.0732777 hours remaining, 237.628906 MB of memory in use. ENERGY: 420040 3951.4011 20492.2724 14603.2582 230.7981 -203177.4661 3056.4551 116.3755 0.0000 52000.0259 -108726.8797 298.8449 -160726.9056 -108375.5747 299.3110 -99.0401 -70.9194 762056.4631 23.7650 23.5038 PRESSURE: 420080 156.44 8.25435 -96.8092 77.1711 232.007 80.5644 -91.5014 41.1765 -9.20045 GPRESSURE: 420080 233.268 -125.281 -87.8357 63.0625 238.983 113.796 -144.621 85.7898 -28.9665 PRESSAVG: 420080 -64.2571 -2.71344 0.701939 80.3073 -24.0919 102.354 3.57597 70.2478 48.0859 GPRESSAVG: 420080 -66.2576 -6.1687 8.45381 71.6801 -22.9725 104.632 -3.22404 69.2037 48.7633 TIMING: 420080 CPU: 1338.34, 0.0031449/step Wall: 1338.34, 0.0031449/step, 0.0698168 hours remaining, 237.687500 MB of memory in use. ENERGY: 420080 3995.2316 20535.2339 14593.9167 252.6580 -203386.6398 3081.3368 113.4101 0.0000 52049.1943 -108765.6584 299.1274 -160814.8527 -108408.4868 299.1768 126.4155 147.7617 761751.8496 -13.4210 -13.4890 PRESSURE: 420120 47.9371 64.2742 75.4452 54.7839 159.588 271.189 113.887 235.584 211.442 GPRESSURE: 420120 25.5117 118.336 -6.31102 63.9064 176.584 284.185 164.502 254.477 292.774 PRESSAVG: 420120 -145.987 -57.3649 -3.49825 -28.1837 56.7334 121.376 25.6928 82.4994 -65.687 GPRESSAVG: 420120 -142.093 -48.1405 -7.42413 -20.1885 48.6541 122.398 35.8727 77.8841 -61.522 TIMING: 420120 CPU: 1338.47, 0.00313847/step Wall: 1338.47, 0.00313847/step, 0.0696392 hours remaining, 237.687500 MB of memory in use. ENERGY: 420120 3989.1068 20516.7254 14610.6742 232.6532 -202914.8808 2811.3894 108.4948 0.0000 51914.0779 -108731.7592 298.3509 -160645.8371 -108373.4229 299.0528 139.6559 164.9567 762053.3923 -51.6470 -51.6537 PRESSURE: 420160 95.3873 -72.5533 60.5178 -78.8423 -228.979 68.528 52.1075 37.5607 28.4935 GPRESSURE: 420160 196.375 -57.8197 85.9299 -32.0716 -182.212 20.4295 35.9943 -7.75095 -47.7384 PRESSAVG: 420160 21.0828 43.3307 3.50646 33.5431 194.778 47.8602 22.7292 22.0557 45.603 GPRESSAVG: 420160 13.2667 45.356 3.00426 33.8612 201.901 45.4306 7.53618 25.2544 46.0753 TIMING: 420160 CPU: 1338.6, 0.00315746/step Wall: 1338.6, 0.00315746/step, 0.0700254 hours remaining, 237.687500 MB of memory in use. ENERGY: 420160 4004.3256 20593.1185 14595.5965 246.5790 -202824.3052 2718.2879 103.5935 0.0000 51849.5210 -108713.2832 297.9799 -160562.8042 -108361.4992 299.0757 -35.0326 -11.1920 762617.0008 87.1546 87.0808 PRESSURE: 420200 -379.353 -197.477 -99.691 -236.607 55.025 86.5718 -144.267 103.594 -296.581 GPRESSURE: 420200 -402.943 -244.21 -141.34 -325.299 184.968 49.4115 -249.592 219.499 -314.552 PRESSAVG: 420200 -21.4411 -8.67763 -4.58655 -35.3357 55.2373 14.4298 -39.1081 0.795135 7.30797 GPRESSAVG: 420200 -20.8199 -22.9333 -3.09947 -34.2662 59.8876 14.2162 -36.2225 2.78528 3.51443 TIMING: 420200 CPU: 1338.72, 0.00311988/step Wall: 1338.72, 0.00311988/step, 0.0691574 hours remaining, 237.750000 MB of memory in use. ENERGY: 420200 4050.1484 20435.1251 14571.7424 250.3847 -203146.0624 3027.3407 110.8484 0.0000 52050.7836 -108649.6891 299.1366 -160700.4727 -108287.2651 298.7730 -206.9695 -177.5090 763923.8522 13.7014 14.1940 PRESSURE: 420240 -65.181 75.3848 -14.6523 10.7878 101.098 25.7312 -73.6194 65.2663 479.267 GPRESSURE: 420240 36.2687 55.4251 -54.1899 -7.49512 143.03 -153.639 93.6756 -1.621 408.025 PRESSAVG: 420240 -39.7651 -67.8506 0.0126499 -115.93 26.8102 -137.601 -48.8808 -102.415 68.0485 GPRESSAVG: 420240 -35.4377 -66.1588 3.66499 -118.072 21.0248 -138.487 -45.1414 -112.18 67.1367 TIMING: 420240 CPU: 1338.85, 0.00310151/step Wall: 1338.85, 0.00310151/step, 0.0687156 hours remaining, 237.750000 MB of memory in use. ENERGY: 420240 3954.9239 20372.4770 14535.2137 229.3580 -202933.9613 2913.7958 111.1389 0.0000 52135.5257 -108681.5283 299.6236 -160817.0540 -108316.5655 298.8852 171.7280 195.7743 763992.9563 18.3645 17.5746 PRESSURE: 420280 -53.7293 278.548 63.3972 184.962 -105.454 131.627 54.5756 169.433 -44.8154 GPRESSURE: 420280 -30.8926 219.04 41.3074 187.942 -19.2508 207.34 -17.2403 92.2081 -74.6082 PRESSAVG: 420280 -14.2046 56.2202 17.5624 -29.9864 21.2982 -33.8424 -21.6011 0.825408 -9.94378 GPRESSAVG: 420280 -12.4554 59.6175 1.71863 -33.1564 18.381 -31.9142 -11.9625 16.6535 -8.00555 TIMING: 420280 CPU: 1338.97, 0.00309938/step Wall: 1338.97, 0.00309937/step, 0.0686339 hours remaining, 237.750000 MB of memory in use. ENERGY: 420280 4036.7375 20452.4095 14581.4657 252.5177 -202904.2222 2847.7535 127.8422 0.0000 51944.9971 -108660.4992 298.5286 -160605.4962 -108304.3760 298.2020 -67.9996 -41.5839 763692.5196 -0.9500 -0.6933 LDB: ============= START OF LOAD BALANCING ============== 1352.17 LDB: ============== END OF LOAD BALANCING =============== 1352.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1352.17 PRESSURE: 420320 -139.315 64.6662 -110.514 -5.1262 -26.9376 -274.285 -107.421 -244.675 -40.2416 GPRESSURE: 420320 -44.8864 81.4657 26.8723 9.64253 18.058 -330.967 -151.563 -229.996 -116.047 PRESSAVG: 420320 -8.61949 62.3344 -93.4507 -24.9805 -62.2836 -37.3515 -91.305 1.59413 27.6752 GPRESSAVG: 420320 -15.3945 56.5904 -79.6401 -15.4551 -56.0939 -38.0642 -106.633 -6.86784 28.2122 TIMING: 420320 CPU: 1339.1, 0.00316456/step Wall: 1339.1, 0.00316456/step, 0.0700423 hours remaining, 240.507812 MB of memory in use. ENERGY: 420320 3986.8117 20501.3739 14521.8452 247.0190 -202514.9910 2722.6617 113.8555 0.0000 51861.5274 -108559.8965 298.0489 -160421.4240 -108208.8607 298.2018 -68.8315 -47.6251 765012.0051 -14.4093 -14.4254 PRESSURE: 420360 168.396 -0.664372 218.15 -16.5703 -210.918 138.572 244.086 176.534 -257.797 GPRESSURE: 420360 76.1413 121.958 89.6259 -32.1606 -87.397 56.9853 285.752 209.715 -211.795 PRESSAVG: 420360 21.9654 26.8 -39.6067 -2.59972 -79.0951 -25.6973 -25.3872 10.2835 20.523 GPRESSAVG: 420360 29.1231 41.4938 -45.3434 -19.1867 -83.5601 -16.271 -14.4726 -3.74278 18.2075 TIMING: 420360 CPU: 1339.22, 0.00314716/step Wall: 1339.22, 0.00314716/step, 0.0696222 hours remaining, 240.507812 MB of memory in use. ENERGY: 420360 4078.3342 20513.8681 14504.2698 260.8048 -202667.1314 2672.6582 115.5997 0.0000 52038.6600 -108482.9367 299.0669 -160521.5967 -108134.6725 299.2738 -100.1065 -74.3503 763767.8832 -12.2023 -12.0765 LDB: ============= START OF LOAD BALANCING ============== 1352.48 LDB: Largest compute 6986 load 0.029788 is 15.2% of average load 0.196141 LDB: Average compute 0.004384 is 2.2% of average load 0.196141 LDB: TIME 1352.48 LOAD: AVG 0.196141 MAX 0.21675 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.508 MB LDB: TIME 1352.48 LOAD: AVG 0.196141 MAX 0.21675 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.508 MB LDB: TIME 1352.48 LOAD: AVG 0.196141 MAX 0.21675 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.508 MB LDB: ============== END OF LOAD BALANCING =============== 1352.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1352.49 PRESSURE: 420400 207.554 81.0441 -61.4316 75.7182 -78.3539 130.551 -34.1384 147.134 195.186 GPRESSURE: 420400 292.176 -60.2531 -127.515 86.33 -66.8386 142.025 -6.69033 67.2107 178.748 PRESSAVG: 420400 -11.5456 -32.5418 -11.5883 -54.9781 -103.06 46.509 12.5492 71.1039 -2.20197 GPRESSAVG: 420400 -15.5365 -36.0218 -5.45042 -49.8257 -97.9072 41.9994 10.2033 73.4382 -3.0509 TIMING: 420400 CPU: 1339.36, 0.00338618/step Wall: 1339.36, 0.00338617/step, 0.074872 hours remaining, 238.191406 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: 420400 3926.7382 20555.1362 14547.8234 261.0092 -202694.3690 2773.9957 122.7639 0.0000 52056.6633 -108450.2391 299.1704 -160506.9024 -108082.9128 299.1305 108.1286 134.6952 764336.0455 -38.9358 -38.8315 PRESSURE: 420440 291.9 132.31 -6.60188 162.223 226.558 32.2774 65.0374 3.37304 184.413 GPRESSURE: 420440 287.929 102.1 -93.3841 244.854 260.281 -7.45867 -13.6472 81.8034 224.356 PRESSAVG: 420440 36.5784 105.494 -118.488 121.33 -70.3764 6.2067 -77.5172 1.27146 68.9395 GPRESSAVG: 420440 41.6869 101.807 -119.908 110.181 -74.8125 6.10481 -73.7417 18.4824 66.5303 TIMING: 420440 CPU: 1339.48, 0.00310308/step Wall: 1339.48, 0.00310309/step, 0.0685783 hours remaining, 238.394531 MB of memory in use. ENERGY: 420440 3996.8486 20506.8955 14573.6710 250.3469 -203242.1173 3257.6442 107.8050 0.0000 52173.4510 -108375.4552 299.8415 -160548.9061 -108014.5802 299.7625 234.2903 257.5217 762948.0872 11.7138 11.1349 PRESSURE: 420480 -138.259 121.163 -110.483 126.941 -134.177 341.215 -68.5632 288.374 143.357 GPRESSURE: 420480 -108.549 58.1545 -127.755 61.6756 -43.813 322.908 -28.9512 239.321 115.722 PRESSAVG: 420480 77.1292 48.0221 -66.2956 66.2569 -44.3672 175.441 -7.37505 135.042 -37.841 GPRESSAVG: 420480 78.1992 54.6183 -65.4651 83.1116 -46.1246 166.756 -14.0802 125.342 -35.8167 TIMING: 420480 CPU: 1339.61, 0.00312486/step Wall: 1339.61, 0.00312486/step, 0.0690247 hours remaining, 238.394531 MB of memory in use. ENERGY: 420480 4046.8680 20432.0772 14649.4098 271.7610 -202853.1674 2904.9021 105.3733 0.0000 52122.3057 -108320.4703 299.5476 -160442.7759 -107962.2170 300.1746 -43.0260 -12.2132 765097.2076 -1.6930 -1.2474 PRESSURE: 420520 179.295 -16.9463 -247.357 8.97802 320.026 63.3285 -246.514 7.26667 301.172 GPRESSURE: 420520 238.006 -89.8828 -227.882 -37.7257 283.541 105.791 -211.886 -79.4122 339.518 PRESSAVG: 420520 -87.3314 -27.8823 -45.4113 -15.6047 50.8936 -0.564223 -22.5868 -52.939 40.0711 GPRESSAVG: 420520 -88.6078 -42.1908 -52.0294 -19.9363 49.8307 14.2146 -13.6633 -53.2732 42.1846 TIMING: 420520 CPU: 1339.73, 0.0031169/step Wall: 1339.73, 0.0031169/step, 0.0688142 hours remaining, 238.394531 MB of memory in use. ENERGY: 420520 3940.8462 20491.0724 14613.3502 262.2268 -203097.0524 3095.5081 109.5411 0.0000 52064.7374 -108519.7702 299.2168 -160584.5076 -108160.3349 299.1679 266.8311 287.0217 763869.6201 1.2111 1.1358 PRESSURE: 420560 178.986 -103.849 -250.451 -105.922 26.9337 142.735 -273.243 59.7743 -292.746 GPRESSURE: 420560 174.192 -205.496 -246.083 56.4907 21.427 167.135 -252.543 73.9374 -204.157 PRESSAVG: 420560 27.2802 -103.252 -69.8727 -95.6381 11.9404 101.681 -85.8076 28.4049 0.787233 GPRESSAVG: 420560 24.3102 -101.819 -65.5191 -94.7598 13.2513 97.1733 -98.7445 34.2454 3.47716 TIMING: 420560 CPU: 1339.86, 0.00312331/step Wall: 1339.86, 0.00312331/step, 0.068921 hours remaining, 238.394531 MB of memory in use. ENERGY: 420560 3969.6038 20500.6282 14636.4535 237.8247 -203263.8825 3074.7028 118.4344 0.0000 52151.8437 -108574.3914 299.7174 -160726.2351 -108202.1541 298.6258 -28.9422 -2.8462 762922.0040 13.3359 13.6796 PRESSURE: 420600 -358.95 112.315 15.1759 96.1238 310.393 -65.5983 -2.00746 -156.567 3.25391 GPRESSURE: 420600 -268.171 47.4498 38.4386 -34.0537 252.895 -23.5354 -76.618 -208.946 51.194 PRESSAVG: 420600 -123.213 -44.2333 -54.3707 -46.4927 -55.5085 -6.78802 -82.8019 -86.4897 18.6697 GPRESSAVG: 420600 -121.21 -45.6506 -53.8557 -49.5568 -51.0486 -3.58966 -83.198 -98.8347 13.7711 TIMING: 420600 CPU: 1339.98, 0.00311418/step Wall: 1339.98, 0.00311418/step, 0.068685 hours remaining, 238.394531 MB of memory in use. ENERGY: 420600 4100.4257 20383.4005 14576.8251 255.4199 -203233.7150 3106.1075 117.3201 0.0000 51958.4633 -108735.7529 298.6060 -160694.2162 -108377.8620 298.9539 -15.1007 11.9727 762639.4696 -53.3505 -52.8290 PRESSURE: 420640 105.868 217.42 -324.532 185.221 125.245 330.585 -269.2 279.381 33.4125 GPRESSURE: 420640 164.783 230.689 -350.415 193.113 107.895 375.398 -91.049 151.313 69.8226 PRESSAVG: 420640 69.1442 46.9036 -37.0291 16.8319 76.6467 143.422 -23.3091 63.3235 25.5032 GPRESSAVG: 420640 67.5108 53.11 -47.6071 17.8519 78.1954 132.891 -9.27911 73.3346 25.046 TIMING: 420640 CPU: 1340.11, 0.00314222/step Wall: 1340.11, 0.00314222/step, 0.0692686 hours remaining, 238.394531 MB of memory in use. ENERGY: 420640 3955.7626 20442.4489 14611.8049 235.8265 -203124.4490 2998.8677 123.8469 0.0000 51977.3011 -108778.5904 298.7143 -160755.8915 -108413.6087 299.1027 88.1751 114.1667 762369.7824 57.0980 56.9174 PRESSURE: 420680 86.1762 -63.0134 41.9585 -71.4715 -262.931 -82.8649 126.631 -101.974 -345.354 GPRESSURE: 420680 88.7566 -29.2651 95.1645 -105.205 -200.491 -108.161 91.0152 -79.6123 -322.297 PRESSAVG: 420680 1.79378 58.3681 -144.975 35.6856 -49.5024 28.5928 -64.7328 3.77211 11.309 GPRESSAVG: 420680 1.36731 61.956 -132.436 37.8897 -49.1796 34.9222 -79.3299 -4.0311 12.507 TIMING: 420680 CPU: 1340.23, 0.00312211/step Wall: 1340.23, 0.00312211/step, 0.0687905 hours remaining, 238.394531 MB of memory in use. ENERGY: 420680 4040.5178 20405.9868 14589.5289 262.6183 -202781.9509 2664.4405 126.1906 0.0000 51988.3856 -108704.2823 298.7780 -160692.6679 -108339.6584 298.9412 -174.0362 -144.6771 764138.9318 -12.1332 -11.7684 PRESSURE: 420720 -489.837 38.5919 -8.09399 80.3348 -64.6237 -77.4886 42.7573 -84.6383 -385.384 GPRESSURE: 420720 -441.045 -65.4852 -76.466 38.3056 -63.32 -120.44 -46.4825 10.1567 -363.635 PRESSAVG: 420720 164.693 23.4112 -108.251 40.2276 -2.11865 -14.5489 -44.1617 -37.9232 30.3498 GPRESSAVG: 420720 172.585 25.5425 -114.417 33.8971 -9.55467 -14.9795 -30.7767 -19.9989 29.8625 TIMING: 420720 CPU: 1340.36, 0.00310963/step Wall: 1340.36, 0.00310963/step, 0.068481 hours remaining, 238.394531 MB of memory in use. ENERGY: 420720 3997.8779 20545.0148 14677.3817 253.6700 -203368.6741 3103.7418 116.7095 0.0000 52010.8868 -108663.3916 298.9073 -160674.2784 -108315.1677 299.0741 -313.2815 -289.3331 763903.1129 64.3080 64.2976 PRESSURE: 420760 -38.4236 -16.8441 87.2153 94.7396 -544.319 -90.1572 122.341 -139.386 -418.96 GPRESSURE: 420760 -50.3506 -29.2403 122.595 103.336 -492.151 -81.9692 183.106 -69.3388 -385.84 PRESSAVG: 420760 -24.3073 -95.9804 -19.9057 -18.113 -88.6145 -5.9828 23.6158 -35.3441 -64.5049 GPRESSAVG: 420760 -34.5158 -102.241 -21.1562 -6.56304 -84.5016 -9.76477 22.6879 -52.1042 -58.1599 TIMING: 420760 CPU: 1340.48, 0.00312233/step Wall: 1340.48, 0.00312233/step, 0.0687258 hours remaining, 238.394531 MB of memory in use. ENERGY: 420760 3988.6872 20514.4765 14571.3176 249.3339 -202992.5293 2809.1690 110.0592 0.0000 52046.3425 -108703.1434 299.1110 -160749.4859 -108345.9403 298.5852 -333.9009 -309.4472 765219.7129 -59.1422 -59.0591 PRESSURE: 420800 -158.107 -75.4269 54.2211 35.8925 250.859 108.44 38.6147 83.173 -117.42 GPRESSURE: 420800 -88.1204 -194.798 -109.186 102.442 192.43 150.368 61.3947 -43.9622 -45.0796 PRESSAVG: 420800 4.49072 -11.5028 0.962801 105.894 92.1847 -27.3597 12.327 -69.6186 -1.50518 GPRESSAVG: 420800 2.8041 -14.7553 11.8584 103.021 95.3308 -26.7129 -0.501128 -58.1727 -1.82404 TIMING: 420800 CPU: 1340.6, 0.0031056/step Wall: 1340.6, 0.00310561/step, 0.0683234 hours remaining, 238.394531 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: 420800 3983.8970 20407.2232 14594.7636 243.9315 -202969.4421 2972.9732 114.9722 0.0000 52016.0454 -108635.6362 298.9369 -160651.6816 -108270.1889 298.8225 -8.2229 19.7435 764445.1741 31.7234 32.1036 PRESSURE: 420840 57.5373 -218.619 18.9863 -130.916 75.2757 -133.089 43.4506 -84.4467 353.431 GPRESSURE: 420840 46.484 -79.545 82.7186 -215.072 177.418 -91.4428 142.524 -50.0406 343.48 PRESSAVG: 420840 -126.548 -34.7663 34.9612 72.7891 69.6955 -3.63073 33.3034 14.98 -38.2965 GPRESSAVG: 420840 -118.453 -29.1154 32.479 65.811 69.159 -7.01175 46.4621 10.1989 -46.4378 TIMING: 420840 CPU: 1340.73, 0.00310188/step Wall: 1340.73, 0.00310188/step, 0.0682069 hours remaining, 238.394531 MB of memory in use. ENERGY: 420840 4007.8379 20315.4687 14508.0646 248.4363 -203158.7691 3085.1584 116.7352 0.0000 52220.0938 -108656.9741 300.1096 -160877.0679 -108301.8869 298.9102 162.0813 189.1273 764171.9598 -31.7163 -31.9105 PRESSURE: 420880 -203.203 281.902 29.587 283.091 -175.694 -99.801 52.528 -46.1313 59.5551 GPRESSURE: 420880 -79.5668 199.593 104.631 121.709 -166.233 -223.138 -122.135 12.0572 14.8894 PRESSAVG: 420880 -15.8762 -26.6241 -65.9851 13.7681 -9.14198 -120.511 -31.297 -70.0184 -21.174 GPRESSAVG: 420880 -16.7254 -29.2859 -70.5389 17.452 -9.32053 -121.535 -35.1754 -64.4092 -18.4773 TIMING: 420880 CPU: 1340.85, 0.00313079/step Wall: 1340.85, 0.00313079/step, 0.0688078 hours remaining, 238.394531 MB of memory in use. ENERGY: 420880 3979.1973 20391.5496 14639.3525 251.9881 -202991.8583 2979.0658 110.3622 0.0000 51952.1870 -108688.1559 298.5699 -160640.3429 -108320.7728 298.9564 -106.4473 -76.9701 764496.7125 -15.3974 -14.8411 PRESSURE: 420920 -144.11 82.2844 -193.336 79.932 -147.791 66.4394 -248.671 150.231 -104.951 GPRESSURE: 420920 -186.836 199.166 -26.7715 187.017 -44.9738 35.0211 -189.101 98.6968 -85.9467 PRESSAVG: 420920 12.6183 2.34331 -19.1532 -3.50773 44.5045 31.6465 -42.0733 111.167 16.5194 GPRESSAVG: 420920 12.2036 8.6736 -17.5988 -4.92687 38.3506 36.0786 -48.2344 110.015 20.7213 TIMING: 420920 CPU: 1340.98, 0.003154/step Wall: 1340.98, 0.003154/step, 0.0692828 hours remaining, 238.394531 MB of memory in use. ENERGY: 420920 4020.3953 20482.1290 14652.9042 240.6569 -202950.7594 2834.6778 113.4178 0.0000 51951.9497 -108654.6287 298.5686 -160606.5783 -108296.6139 299.0177 -132.2838 -105.9190 764060.9333 24.5474 23.7585 PRESSURE: 420960 -429.034 -196.821 -56.324 -229.091 9.49074 90.3879 -121.417 108.958 -133.695 GPRESSURE: 420960 -339.321 -260.963 -183.984 -189.203 -22.5352 100.183 -211.694 63.5995 -107.555 PRESSAVG: 420960 -13.7841 -44.2454 -74.4138 -62.2727 72.9209 23.2438 -157.377 76.7541 72.3846 GPRESSAVG: 420960 -14.7538 -42.7572 -74.2798 -57.4678 80.8424 20.9051 -155.636 78.673 67.9474 TIMING: 420960 CPU: 1341.1, 0.00310472/step Wall: 1341.1, 0.00310472/step, 0.0681659 hours remaining, 238.394531 MB of memory in use. ENERGY: 420960 4044.2321 20377.5035 14658.1621 250.4683 -202864.3439 2827.9515 124.2084 0.0000 51926.7135 -108655.1045 298.4235 -160581.8180 -108293.0521 298.5235 -184.4129 -156.4705 764130.8631 43.8405 44.6787 PRESSURE: 421000 -296.603 38.1503 67.1841 20.7168 14.0777 -40.0792 55.1615 -139.869 -138.192 GPRESSURE: 421000 -246.503 103.894 37.5716 73.7481 57.2678 -74.8631 131.152 -112.591 -165.722 PRESSAVG: 421000 -112.449 -10.7877 35.0098 -43.0296 6.49178 -3.37949 -2.38548 -45.3879 39.9783 GPRESSAVG: 421000 -112.613 -20.7046 44.0753 -47.1482 6.59523 0.73316 4.62992 -55.1247 40.0292 TIMING: 421000 CPU: 1341.23, 0.00321118/step Wall: 1341.23, 0.00321118/step, 0.0704676 hours remaining, 238.394531 MB of memory in use. ENERGY: 421000 3954.5631 20408.3485 14685.8858 246.2100 -203197.4817 3079.0011 120.4606 0.0000 52182.3804 -108520.6322 299.8929 -160703.0126 -108160.4626 297.7158 -140.2392 -118.3190 763748.3366 -21.9931 -21.9962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 421000 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: 421040 65.0016 -150.712 75.9717 -162.668 82.3122 -100.395 123.349 -231.288 -81.4758 GPRESSURE: 421040 149.775 -137.721 145.421 -31.144 64.0351 -83.1832 263.844 -162.712 -72.4038 PRESSAVG: 421040 0.36176 -81.2035 122.663 -96.238 78.4951 31.1124 143.739 -100.562 -68.7462 GPRESSAVG: 421040 2.71283 -77.1487 114.411 -80.4455 78.049 33.13 148.822 -96.3044 -70.8727 TIMING: 421040 CPU: 1341.41, 0.00436359/step Wall: 1341.41, 0.00436359/step, 0.0957082 hours remaining, 238.394531 MB of memory in use. ENERGY: 421040 4052.0904 20595.1903 14605.9218 255.2298 -203127.6517 2986.2012 106.4101 0.0000 52096.0327 -108430.5755 299.3966 -160526.6082 -108070.2687 299.6197 21.9460 47.1354 762282.4604 3.3702 3.2964 PRESSURE: 421080 402.14 90.8534 95.9661 116.98 177.811 -58.7043 150.329 -138.794 201.576 GPRESSURE: 421080 366.456 -1.36477 84.372 -68.4185 294.339 -3.92531 266.804 -163.738 202.362 PRESSAVG: 421080 50.1627 -46.5625 104.272 -35.3395 -34.4416 31.1925 169.056 -68.9538 -13.0513 GPRESSAVG: 421080 46.8441 -55.3132 96.9959 -51.2853 -34.7764 21.7646 174.475 -65.4657 -9.48919 TIMING: 421080 CPU: 1341.53, 0.00313013/step Wall: 1341.53, 0.00313013/step, 0.0686194 hours remaining, 238.394531 MB of memory in use. ENERGY: 421080 3961.2754 20614.3966 14534.4238 263.0345 -202960.5989 2886.8938 114.8612 0.0000 52186.1596 -108399.5539 299.9146 -160585.7136 -108028.8654 299.4861 260.5092 287.7190 762352.5437 0.8899 0.8595 PRESSURE: 421120 124.904 35.412 -0.255667 73.4381 42.8591 -225.846 13.3256 -273.181 -360.079 GPRESSURE: 421120 83.404 93.9602 -17.1763 72.6226 90.3064 -122.615 2.37543 -243.978 -291.621 PRESSAVG: 421120 -96.2887 5.84711 -66.5619 40.0915 72.8986 6.43527 -28.6018 -66.3209 24.2189 GPRESSAVG: 421120 -90.9475 17.5234 -52.5257 38.1094 66.6886 11.6977 -51.0109 -63.2165 26.2373 TIMING: 421120 CPU: 1341.66, 0.00313115/step Wall: 1341.66, 0.00313115/step, 0.0686071 hours remaining, 238.394531 MB of memory in use. ENERGY: 421120 3990.1655 20514.5332 14612.3666 251.4492 -202826.8565 2783.3163 109.6185 0.0000 52189.8569 -108375.5504 299.9358 -160565.4073 -108016.2310 299.9117 -64.1053 -39.3036 764178.3705 0.2763 0.6595 PRESSURE: 421160 -175.175 90.7167 58.6544 110.353 140.656 -130.32 37.3746 -154.216 117.733 GPRESSURE: 421160 -179.273 48.0433 44.3994 9.6054 109.861 -87.9701 62.7275 -172.566 238.848 PRESSAVG: 421160 25.6923 51.8997 32.9653 81.509 -11.8737 -31.1108 24.7584 -63.2794 41.6127 GPRESSAVG: 421160 23.6401 49.5076 25.9914 78.0147 -7.36431 -30.5318 29.8691 -70.0643 40.2225 TIMING: 421160 CPU: 1341.78, 0.00311608/step Wall: 1341.78, 0.00311608/step, 0.0682422 hours remaining, 238.394531 MB of memory in use. ENERGY: 421160 4062.9311 20546.9148 14556.0848 241.5550 -203238.3244 3125.1809 121.0150 0.0000 52109.7035 -108474.9392 299.4752 -160584.6427 -108110.9669 299.3247 27.7382 56.4787 763250.6567 18.4771 18.8328 PRESSURE: 421200 -45.8465 -40.3802 72.131 -70.8764 -116.661 35.5058 48.0902 24.6094 -77.1732 GPRESSURE: 421200 -9.1371 6.23537 93.5173 79.2236 -122.14 -12.5394 150.817 28.9123 -51.2144 PRESSAVG: 421200 -20.7067 -29.5111 -11.8166 -34.2398 -26.7346 77.5874 -30.2917 59.8068 35.7176 GPRESSAVG: 421200 -17.4928 -30.3085 -8.57324 -30.6461 -31.4043 83.3965 -28.5094 58.8221 35.896 TIMING: 421200 CPU: 1341.91, 0.00314712/step Wall: 1341.91, 0.00314712/step, 0.068887 hours remaining, 238.394531 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: 421200 3945.1928 20441.6065 14603.9173 261.3811 -202939.0915 2991.5443 117.7023 0.0000 52133.0160 -108444.7311 299.6092 -160577.7471 -108082.3167 299.4946 -79.8936 -60.8304 763526.1340 -3.9079 -4.3337 PRESSURE: 421240 -227.031 62.6718 24.383 0.90279 -389.714 62.984 -31.1663 34.4181 -210.602 GPRESSURE: 421240 -190.894 0.633754 33.6537 65.9549 -388.548 149.118 -107.508 3.15634 -161.157 PRESSAVG: 421240 68.0458 67.7788 -10.9269 25.9552 -24.816 8.92751 -63.193 -14.5577 23.0127 GPRESSAVG: 421240 66.715 72.1972 -8.63329 28.1754 -24.4023 14.2066 -71.9106 -13.2239 23.1189 TIMING: 421240 CPU: 1342.04, 0.00316182/step Wall: 1342.04, 0.00316182/step, 0.0691737 hours remaining, 238.394531 MB of memory in use. ENERGY: 421240 4046.6828 20485.1854 14520.5081 248.8412 -202567.8923 2512.5054 109.8492 0.0000 52240.0669 -108404.2532 300.2244 -160644.3201 -108030.3643 299.4690 -275.7822 -246.8663 764458.0850 22.0808 21.8105 PRESSURE: 421280 123.48 154.309 96.9367 63.0695 -121.979 15.9682 69.22 -44.8922 -107.573 GPRESSURE: 421280 233.879 170.764 108.858 16.4476 -63.1257 -30.3382 -9.58174 -63.8967 -199.519 PRESSAVG: 421280 85.888 225.58 -16.5045 147.597 -56.3243 63.8763 -62.6729 28.8183 17.7266 GPRESSAVG: 421280 85.9407 227.936 -19.9664 140.78 -51.3961 54.6422 -52.9705 29.8422 12.7984 TIMING: 421280 CPU: 1342.16, 0.00310792/step Wall: 1342.16, 0.00310792/step, 0.0679598 hours remaining, 238.394531 MB of memory in use. ENERGY: 421280 3972.5485 20472.8861 14629.3938 258.4591 -202986.7554 3062.7172 110.8737 0.0000 52091.2854 -108388.5916 299.3693 -160479.8770 -108025.9015 299.0686 -35.3572 -9.5885 764062.2260 15.7634 15.7810 PRESSURE: 421320 -575.078 267.974 32.5822 170.207 -108.157 -7.20614 93.3483 -70.2779 78.0692 GPRESSURE: 421320 -537.355 245.705 0.025236 267.204 -127.51 39.022 75.2523 -85.0755 131.994 PRESSAVG: 421320 -2.91645 143.679 103.114 42.4189 -11.9221 106.066 125.097 39.3979 64.2464 GPRESSAVG: 421320 -9.8429 136.803 99.983 50.4525 -11.8749 111.392 130.318 36.2559 70.02 TIMING: 421320 CPU: 1342.28, 0.00311275/step Wall: 1342.28, 0.00311275/step, 0.0680308 hours remaining, 238.394531 MB of memory in use. ENERGY: 421320 4085.7314 20569.2433 14530.1741 251.4835 -202671.7578 2820.0968 106.2112 0.0000 51905.9689 -108402.8484 298.3043 -160308.8174 -108045.6990 298.5748 -201.7217 -177.6237 764319.1324 16.4693 16.1007 PRESSURE: 421360 -165.689 242.618 -20.0083 226.253 -4.59942 309.105 36.8271 298.328 -111.28 GPRESSURE: 421360 -93.5458 190.4 28.39 247.275 81.4548 214.39 46.6743 163.328 -206.005 PRESSAVG: 421360 -131.198 178.837 -60.905 113.294 103.06 126.977 12.6559 84.3036 21.935 GPRESSAVG: 421360 -123.375 176.697 -57.3025 108.983 102.071 107.036 -1.50655 90.5555 18.1387 TIMING: 421360 CPU: 1342.41, 0.00313425/step Wall: 1342.41, 0.00313425/step, 0.0684659 hours remaining, 238.394531 MB of memory in use. ENERGY: 421360 3995.3500 20657.2178 14556.8178 223.4001 -203146.5770 3096.7209 102.6598 0.0000 52129.3383 -108385.0725 299.5880 -160514.4108 -108027.8628 299.3161 -93.8559 -72.6987 764176.9794 -2.0679 -1.0553 PRESSURE: 421400 -146.032 -57.3565 12.6783 18.8737 -84.842 10.3127 28.597 46.2935 141.973 GPRESSURE: 421400 -140.05 -90.7963 123.529 60.6404 -69.3534 82.0249 -48.9103 -24.5022 223.823 PRESSAVG: 421400 -78.3357 -39.5709 -1.5513 -7.83407 55.5038 108.192 31.3281 123.54 -44.5743 GPRESSAVG: 421400 -82.6676 -41.3041 3.38556 1.78123 52.3428 124.361 31.5618 109.733 -38.4748 TIMING: 421400 CPU: 1342.54, 0.00315188/step Wall: 1342.54, 0.00315188/step, 0.0688161 hours remaining, 238.394531 MB of memory in use. ENERGY: 421400 3977.1124 20517.2441 14625.1068 253.1408 -203073.9290 2960.1823 101.8270 0.0000 52208.8394 -108430.4762 300.0449 -160639.3157 -108064.6591 299.9796 -29.6340 4.8066 763744.0314 -22.4687 -22.9332 PRESSURE: 421440 -64.1752 -65.6078 87.4851 13.4205 -14.9207 5.0271 48.6116 99.5965 256.443 GPRESSURE: 421440 26.5771 -118.63 107.998 -36.9116 55.9436 9.39817 116.24 78.2245 174.87 PRESSAVG: 421440 -106.996 -38.5008 -26.225 44.6142 139.693 -124.654 -47.7498 -50.0871 -28.0352 GPRESSAVG: 421440 -103.944 -27.3743 -33.8124 37.0575 139.167 -125.781 -44.0691 -30.6451 -28.5052 TIMING: 421440 CPU: 1342.66, 0.00314066/step Wall: 1342.66, 0.00314066/step, 0.0685363 hours remaining, 238.394531 MB of memory in use. ENERGY: 421440 3953.7573 20431.0808 14573.5288 237.2195 -202940.0327 2858.6712 108.7607 0.0000 52283.1822 -108493.8322 300.4722 -160777.0144 -108131.6024 299.6129 59.1156 85.7969 763459.2364 1.5537 2.2393 PRESSURE: 421480 98.7924 -194.422 -24.0739 -190.651 197.919 176.649 -76.5645 236.46 -51.1867 GPRESSURE: 421480 21.4554 -172.372 32.9384 -186.734 277.935 138.749 -23.0722 270.071 40.362 PRESSAVG: 421480 -6.08839 -101.107 71.376 -57.1522 9.71015 -86.6965 30.7434 4.99174 -13.5131 GPRESSAVG: 421480 -10.5866 -116.614 71.293 -54.0707 8.26409 -89.1649 35.3665 -2.0693 -10.1309 TIMING: 421480 CPU: 1342.79, 0.00317798/step Wall: 1342.79, 0.00317798/step, 0.0693153 hours remaining, 238.394531 MB of memory in use. ENERGY: 421480 4055.2426 20462.8214 14531.3669 239.4107 -202851.6890 2861.9287 106.4923 0.0000 52079.1063 -108515.3201 299.2993 -160594.4264 -108155.7927 299.4366 81.8416 113.2509 763315.4572 -3.2971 -4.1511 PRESSURE: 421520 30.8913 67.7212 123.779 8.15531 -70.8287 -205.406 122.048 -197.167 146.856 GPRESSURE: 421520 55.428 6.71689 117.024 55.4141 42.3584 -279.582 76.2877 -117.517 89.5703 PRESSAVG: 421520 -38.941 -51.943 110.085 -90.9825 -11.0215 -20.3852 73.6641 3.31139 48.2312 GPRESSAVG: 421520 -34.9663 -34.0585 111.775 -98.8816 -5.23288 -27.0554 70.5449 11.4365 39.4274 TIMING: 421520 CPU: 1342.91, 0.00315254/step Wall: 1342.91, 0.00315254/step, 0.0687253 hours remaining, 238.394531 MB of memory in use. ENERGY: 421520 4019.2541 20417.9179 14511.3302 225.6700 -202831.3748 2940.7047 110.1664 0.0000 52136.3453 -108469.9861 299.6283 -160606.3315 -108113.7207 299.5835 35.6397 62.4522 763696.9995 -0.5771 -0.2573 PRESSURE: 421560 -208.859 -36.8898 -259.556 -130.685 4.10168 72.4469 -246.91 30.4184 -16.3568 GPRESSURE: 421560 -93.9925 -44.2891 -221.917 -44.0989 64.3784 102.816 -184.114 59.4883 -113.038 PRESSAVG: 421560 38.5253 100.417 -73.6369 16.3292 -42.2125 -22.2925 -56.042 -45.6524 15.144 GPRESSAVG: 421560 40.5789 89.1737 -78.7595 26.4365 -40.9043 -15.8328 -50.8388 -56.3602 12.6275 TIMING: 421560 CPU: 1343.04, 0.00314375/step Wall: 1343.04, 0.00314375/step, 0.0684988 hours remaining, 238.394531 MB of memory in use. ENERGY: 421560 4080.1835 20407.3468 14622.2124 233.7724 -202942.5303 3026.0569 119.1380 0.0000 51955.2188 -108498.6014 298.5874 -160453.8202 -108138.6458 299.6103 -73.7047 -47.5509 762133.7599 3.8189 4.1007 PRESSURE: 421600 -257.922 84.6018 148.419 33.7744 332.32 33.5295 150.7 12.8953 69.3639 GPRESSURE: 421600 -171.188 132.005 114.873 -47.9429 384.277 -116.251 -27.5367 58.7599 10.1366 PRESSAVG: 421600 34.0319 -24.2109 -76.5449 -99.219 105.892 91.1629 -69.8324 61.7812 -79.8517 GPRESSAVG: 421600 34.8388 -23.8249 -72.7589 -97.9664 99.0308 97.599 -79.7745 61.8602 -74.8856 TIMING: 421600 CPU: 1343.17, 0.00316619/step Wall: 1343.17, 0.00316619/step, 0.0689526 hours remaining, 238.394531 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: 421600 3947.2506 20468.5469 14649.8611 257.1054 -203156.8886 3021.7635 110.4716 0.0000 52108.6372 -108593.2523 299.4691 -160701.8896 -108227.9088 299.6773 47.9208 74.4085 761345.4177 20.0240 19.6613 PRESSURE: 421640 -106.043 33.9189 -447.69 29.8632 -198.847 -48.4627 -444.037 -57.8422 129.194 GPRESSURE: 421640 -49.0795 15.6537 -354.962 -12.6645 -160.197 -100.542 -305.531 -40.5373 127.916 PRESSAVG: 421640 1.43819 36.0149 -181.797 12.0516 -9.67506 -105.349 -176.679 -121.189 118.624 GPRESSAVG: 421640 -4.24099 41.5746 -185.308 2.96155 -3.7813 -111.815 -169.337 -123.362 118.816 TIMING: 421640 CPU: 1343.29, 0.00315307/step Wall: 1343.29, 0.00315307/step, 0.0686318 hours remaining, 238.394531 MB of memory in use. ENERGY: 421640 3925.4220 20472.9508 14604.3574 251.1436 -203080.4019 2853.5247 117.0204 0.0000 52202.7034 -108653.2795 300.0097 -160855.9829 -108291.5698 299.5575 -58.5655 -27.1202 760903.6488 36.7958 36.9312 PRESSURE: 421680 166.906 -39.7291 39.5175 -13.8211 145.548 -213.806 77.5839 -174.099 -315.323 GPRESSURE: 421680 148.847 -8.93837 52.7494 -11.1528 213.815 -229.724 109.953 -18.9791 -266.439 PRESSAVG: 421680 -59.9309 -98.9996 4.2819 -90.328 31.9968 -89.6997 15.0663 -69.3957 60.6032 GPRESSAVG: 421680 -50.5271 -93.3935 5.15179 -82.3044 22.3143 -88.2669 21.6035 -62.6442 60.4755 TIMING: 421680 CPU: 1343.42, 0.00310026/step Wall: 1343.42, 0.00310026/step, 0.0674478 hours remaining, 238.394531 MB of memory in use. ENERGY: 421680 3976.2566 20370.4890 14591.2929 248.1205 -202845.9984 2920.2533 108.2469 0.0000 51998.0602 -108633.2789 298.8336 -160631.3391 -108273.3322 299.0292 -0.9562 32.0745 761854.0318 10.8897 10.7542 PRESSURE: 421720 10.7713 -48.8135 -53.2155 6.74562 -134.137 -109.165 17.1055 -100.1 289.207 GPRESSURE: 421720 55.2725 -162.79 -9.97507 -27.6093 -14.413 -92.4369 88.8742 -204.038 214.268 PRESSAVG: 421720 -31.6622 -42.7772 -212.05 -7.68287 -55.4345 -42.4868 -146.233 -23.3148 -40.2818 GPRESSAVG: 421720 -39.0755 -50.6223 -224.897 -5.38279 -47.7903 -44.2059 -141.107 -29.3157 -40.2292 TIMING: 421720 CPU: 1343.54, 0.00313579/step Wall: 1343.54, 0.00313579/step, 0.0681859 hours remaining, 238.394531 MB of memory in use. ENERGY: 421720 3954.3661 20253.4213 14616.8408 246.0692 -202690.8917 2832.4188 105.1106 0.0000 52095.8665 -108586.7985 299.3957 -160682.6650 -108223.7671 299.0777 55.2804 85.0425 763228.3969 -42.4595 -42.3650 PRESSURE: 421760 -137.181 -521.201 43.5016 -429.199 -152.948 69.0181 73.2478 67.1063 147.9 GPRESSURE: 421760 -87.2573 -469.346 114.492 -429.157 -169.273 63.4843 47.2961 147.864 189.126 PRESSAVG: 421760 -2.11052 -228.553 70.1027 -152.585 -17.5658 -12.0029 111.665 -1.89127 17.7702 GPRESSAVG: 421760 3.29226 -231.811 86.1979 -152.764 -21.1481 -9.13365 103.179 -5.84013 15.9124 TIMING: 421760 CPU: 1343.67, 0.00312723/step Wall: 1343.67, 0.00312723/step, 0.0679651 hours remaining, 238.535156 MB of memory in use. ENERGY: 421760 4053.5996 20470.1844 14538.7229 242.4945 -202793.0072 2822.4984 114.9760 0.0000 52057.6117 -108492.9196 299.1758 -160550.5314 -108134.9627 299.0454 -47.4096 -22.4680 763018.5881 -0.6354 -0.6478 PRESSURE: 421800 59.0498 -72.4157 -22.5119 30.7577 -155.046 50.3902 -58.7008 67.2805 217.854 GPRESSURE: 421800 157.808 -113.477 -23.4313 73.0786 -143.621 12.7578 -39.9442 95.549 205.646 PRESSAVG: 421800 24.7684 -145.975 -0.39961 -39.9893 -59.0595 -112.982 -1.15068 -101.998 15.1188 GPRESSAVG: 421800 24.932 -154.177 -4.09008 -39.5341 -53.1486 -112.889 0.686723 -101.699 9.47589 TIMING: 421800 CPU: 1343.79, 0.00310366/step Wall: 1343.79, 0.00310366/step, 0.0674185 hours remaining, 238.535156 MB of memory in use. ENERGY: 421800 3980.1957 20498.6516 14493.4957 250.6823 -202962.0182 2949.4532 120.8614 0.0000 52207.1194 -108461.5588 300.0350 -160668.6782 -108107.2292 299.8057 40.6191 73.2774 763244.8017 -6.3908 -6.2469 PRESSURE: 421840 -11.169 -41.1791 228.708 1.80884 -353.32 123.599 134.734 142.284 303.786 GPRESSURE: 421840 -62.7887 -87.8768 271.815 -36.429 -287.991 178.576 110.659 67.5465 375.253 PRESSAVG: 421840 28.3815 -72.9623 91.1356 -10.7917 -44.8313 36.4865 25.46 58.2374 39.3742 GPRESSAVG: 421840 23.5889 -62.3861 87.546 -13.5054 -47.5143 41.6806 21.1354 63.3989 47.7057 TIMING: 421840 CPU: 1343.92, 0.00314977/step Wall: 1343.92, 0.00314977/step, 0.068385 hours remaining, 238.535156 MB of memory in use. ENERGY: 421840 3953.2846 20549.3772 14629.0349 261.3178 -203030.6727 3006.0846 113.3615 0.0000 51925.8652 -108592.3470 298.4187 -160518.2122 -108232.0276 298.9016 -20.2341 8.1577 763420.3606 7.6415 7.9267 PRESSURE: 421880 -217.164 46.2209 -100.964 72.9238 -9.40321 -119.909 -225.405 -92.1864 -175.347 GPRESSURE: 421880 -169.071 41.0759 -67.5801 -15.9419 33.8372 -155.654 -172.871 -84.9813 -194.532 PRESSAVG: 421880 -102.171 1.69707 134.54 46.0395 51.0221 -27.9516 27.4553 2.42142 -24.8771 GPRESSAVG: 421880 -106.029 2.7394 139.937 42.3871 56.61 -38.6839 29.0837 0.864373 -27.7915 TIMING: 421880 CPU: 1344.04, 0.00314675/step Wall: 1344.04, 0.00314675/step, 0.0682845 hours remaining, 238.535156 MB of memory in use. ENERGY: 421880 4015.9633 20490.9369 14603.6714 234.2097 -202798.5058 2779.0446 120.4881 0.0000 51965.9128 -108588.2791 298.6488 -160554.1919 -108231.8885 299.1124 -133.9712 -109.9219 762508.2716 -25.3420 -25.7369 PRESSURE: 421920 131.427 6.92295 84.1798 -39.0355 145.343 -27.2535 -72.7345 -13.006 -108.823 GPRESSURE: 421920 190.281 -53.9099 119.821 -96.272 137.745 28.154 -186.42 82.9767 -79.4822 PRESSAVG: 421920 -5.37149 -6.81092 79.3419 -23.9736 8.97349 23.9416 -68.4847 36.3869 7.6253 GPRESSAVG: 421920 4.5288 -9.0311 84.785 -19.9282 1.4371 26.8792 -80.9178 41.5255 6.73835 TIMING: 421920 CPU: 1344.17, 0.00310081/step Wall: 1344.17, 0.00310081/step, 0.0672532 hours remaining, 238.535156 MB of memory in use. ENERGY: 421920 3983.5267 20623.2233 14598.5796 258.8536 -202941.8787 2681.0302 115.9671 0.0000 52021.9296 -108658.7686 298.9707 -160680.6982 -108299.4775 298.6208 55.9824 82.8479 762111.0830 3.7424 4.2348 PRESSURE: 421960 241.526 -4.03491 148.936 -85.6506 -72.7248 35.5137 49.3269 36.1601 316.02 GPRESSURE: 421960 254.632 -79.9042 128.326 -76.6328 24.3374 -125.619 -34.756 162.422 302.516 PRESSAVG: 421960 -65.9908 9.97766 116.603 -58.9535 56.3227 -84.97 -24.1225 -66.3985 39.5976 GPRESSAVG: 421960 -68.5346 5.38216 116.922 -61.4582 64.7241 -82.8038 -14.2855 -65.0545 33.7891 TIMING: 421960 CPU: 1344.29, 0.00312965/step Wall: 1344.29, 0.00312965/step, 0.0678439 hours remaining, 238.535156 MB of memory in use. ENERGY: 421960 3899.7193 20322.9064 14535.4034 255.4537 -203315.7210 3128.6031 115.5832 0.0000 52436.8722 -108621.1798 301.3554 -161058.0520 -108253.6507 299.8697 161.6070 193.8285 762148.9215 9.9765 9.9929 PRESSURE: 422000 125.839 -45.5543 2.72505 -84.7502 257.189 -102.924 -15.0896 -158.209 328.819 GPRESSURE: 422000 113.274 -0.638405 -68.3402 -99.0768 337.16 -78.7433 128.378 -182.032 333.205 PRESSAVG: 422000 -16.0058 9.84923 69.8427 -54.474 -4.95593 -64.5922 17.0115 -101.63 30.3177 GPRESSAVG: 422000 -22.1081 14.476 59.3294 -65.1475 -5.74013 -58.377 16.2233 -118.068 37.138 TIMING: 422000 CPU: 1344.42, 0.00318504/step Wall: 1344.42, 0.00318504/step, 0.0690092 hours remaining, 238.535156 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: 422000 3873.6478 20553.6541 14599.2621 274.7504 -203290.1271 3251.8440 107.7232 0.0000 51992.3880 -108636.8576 298.8010 -160629.2456 -108280.2372 298.7605 237.2823 261.2129 763009.6539 3.1187 3.0966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 422000 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: 422040 9.60979 -232.417 51.5353 -253.932 -125.261 -59.9197 146.934 -72.222 -83.3418 GPRESSURE: 422040 48.1875 -351.608 64.5347 -261.551 -74.3872 -23.4867 78.5379 -207.067 -99.8854 PRESSAVG: 422040 21.8988 -24.7962 65.0558 -60.1802 114.433 -67.4567 112.994 -100.902 -20.5742 GPRESSAVG: 422040 28.7 -20.3913 73.2543 -52.5044 106.534 -80.3285 107.246 -92.2877 -20.5113 TIMING: 422040 CPU: 1344.65, 0.00576085/step Wall: 1344.65, 0.00576085/step, 0.124754 hours remaining, 238.660156 MB of memory in use. ENERGY: 422040 3990.8211 20374.2932 14632.0944 250.6306 -203328.6751 3229.6009 111.5814 0.0000 52125.8490 -108613.8045 299.5680 -160739.6535 -108250.7187 299.8214 -66.3311 -42.0284 762922.6873 38.5859 38.2409 PRESSURE: 422080 82.6253 -41.9277 -89.953 -17.8339 53.3051 145.293 20.3136 136.48 -150.511 GPRESSURE: 422080 56.5511 -78.9284 -72.5902 -56.9801 83.4941 159.766 -12.699 219.913 -83.5841 PRESSAVG: 422080 65.0593 -31.2964 -38.2189 -30.0305 44.447 5.47542 67.5893 -12.3499 -19.3628 GPRESSAVG: 422080 55.9099 -34.2585 -49.2031 -32.5724 52.7148 4.02486 76.1241 -6.47391 -18.2779 TIMING: 422080 CPU: 1344.78, 0.00311919/step Wall: 1344.78, 0.00311919/step, 0.0675131 hours remaining, 238.660156 MB of memory in use. ENERGY: 422080 4009.6637 20196.7898 14585.3069 250.6630 -203120.8920 3031.9595 111.6938 0.0000 52288.2522 -108646.5632 300.5013 -160934.8153 -108281.4146 299.3246 -4.8601 18.8204 763677.5499 30.0478 30.1156 PRESSURE: 422120 -0.0934112 -50.595 -120.63 13.8183 -486.841 -116.703 -21.3681 -143.065 -242.684 GPRESSURE: 422120 74.521 -105.564 -123.581 6.79215 -426.178 -76.2537 48.3335 -36.1474 -304.289 PRESSAVG: 422120 -64.2589 -48.4407 -47.6345 1.68756 -12.3704 84.3799 53.1746 75.4404 -17.9171 GPRESSAVG: 422120 -55.3213 -47.72 -37.8703 6.48356 -16.8693 95.7996 60.2666 61.9164 -23.7145 TIMING: 422120 CPU: 1344.9, 0.00314264/step Wall: 1344.9, 0.00314264/step, 0.0679858 hours remaining, 238.660156 MB of memory in use. ENERGY: 422120 4043.0326 20422.7512 14567.9956 239.3821 -203181.7557 3088.0575 122.2733 0.0000 52062.7910 -108635.4725 299.2056 -160698.2634 -108267.4612 299.4118 -243.2060 -218.6487 763681.0536 -31.5155 -31.9684 PRESSURE: 422160 70.6229 9.29709 -17.9933 50.2902 93.5177 -13.8939 75.5769 1.10751 365.335 GPRESSURE: 422160 108.69 32.5245 54.9336 -24.452 150.634 -76.8384 1.81355 12.8062 340.241 PRESSAVG: 422160 -32.5149 -50.6292 13.3477 1.79792 -59.5368 48.5756 113.744 35.8799 -34.1703 GPRESSAVG: 422160 -33.0158 -50.2077 15.2538 -5.29473 -64.2911 50.3882 104.517 45.5252 -27.525 TIMING: 422160 CPU: 1345.03, 0.00312137/step Wall: 1345.03, 0.00312137/step, 0.0674909 hours remaining, 238.660156 MB of memory in use. ENERGY: 422160 3956.7136 20308.4909 14641.5046 238.5784 -203118.5467 3147.8930 125.6921 0.0000 52104.8741 -108594.8000 299.4474 -160699.6741 -108235.2946 299.1578 176.4917 199.8549 763414.4683 -42.0740 -41.6106 PRESSURE: 422200 -15.6308 -184.985 -157.114 -187.015 146.165 111.034 -182.397 159.335 -40.139 GPRESSURE: 422200 -53.6767 -76.0885 -162.014 -172.483 191.835 131.035 -161.34 83.6953 11.3313 PRESSAVG: 422200 -19.2312 -14.718 -145.279 11.5524 -21.1437 10.3349 -97.8153 45.0409 24.0876 GPRESSAVG: 422200 -20.9605 -16.1001 -150.723 20.0914 -16.5393 -4.10939 -83.3779 46.2313 19.8269 TIMING: 422200 CPU: 1345.15, 0.00316384/step Wall: 1345.15, 0.00316384/step, 0.0683741 hours remaining, 238.660156 MB of memory in use. ENERGY: 422200 3998.5269 20435.3055 14669.2272 258.1036 -203106.4285 2762.7056 119.6060 0.0000 52299.5754 -108563.3783 300.5664 -160862.9537 -108196.4394 299.4584 30.1318 49.8299 763441.8314 -5.4291 -5.8910 PRESSURE: 422240 14.9493 62.8775 3.22691 29.6804 261.003 34.29 -84.7558 104.247 91.3198 GPRESSURE: 422240 45.9846 3.63839 42.5138 42.0425 329.331 57.4551 -9.87788 72.1483 78.2729 PRESSAVG: 422240 -15.1885 -44.6852 65.4979 -71.6628 48.2721 38.9534 0.591114 102.663 -36.369 GPRESSAVG: 422240 -14.8739 -52.4893 68.6979 -69.5554 50.1271 41.7213 -18.585 95.1096 -36.1817 TIMING: 422240 CPU: 1345.28, 0.00314993/step Wall: 1345.28, 0.00314993/step, 0.0680384 hours remaining, 238.660156 MB of memory in use. ENERGY: 422240 4044.9694 20347.5456 14584.6772 248.7954 -202721.8584 2770.1793 111.9113 0.0000 52125.1739 -108488.6063 299.5641 -160613.7802 -108127.6594 299.5305 122.4242 151.1963 763376.9359 -1.0951 -0.3095 PRESSURE: 422280 -233.408 -66.3158 112.726 -74.9023 37.3287 3.28116 -47.18 78.0113 -375.403 GPRESSURE: 422280 -279.823 -96.9713 81.3774 -32.1152 144.864 105.086 -49.3009 -20.6231 -345.416 PRESSAVG: 422280 -194.368 -17.5806 136.699 -28.6826 58.6227 -42.3319 6.18869 21.2126 1.30094 GPRESSAVG: 422280 -194.705 -1.27109 135.148 -28.7445 60.0574 -25.8996 22.1627 23.337 -0.116191 TIMING: 422280 CPU: 1345.4, 0.0031375/step Wall: 1345.4, 0.0031375/step, 0.0677351 hours remaining, 238.660156 MB of memory in use. ENERGY: 422280 4024.1638 20478.5660 14562.5140 262.9130 -202675.3622 2571.6387 122.2887 0.0000 52260.5833 -108392.6947 300.3423 -160653.2780 -108030.6039 299.2391 -190.4940 -160.1251 764130.5513 -44.8148 -44.9214 PRESSURE: 422320 -7.04085 -137.963 299.997 -131.818 -114.872 -204.138 159.936 -161.679 84.8701 GPRESSURE: 422320 32.8754 -187.089 266.621 -156.003 -94.8347 -240.731 176.719 -125.752 112.847 PRESSAVG: 422320 -42.8836 -105.836 117.739 -109.73 70.5343 -27.6594 -32.0745 41.7044 36.6568 GPRESSAVG: 422320 -49.1046 -111.817 116.933 -109.096 72.579 -35.5651 -38.6777 48.7069 42.1779 TIMING: 422320 CPU: 1345.53, 0.00313414/step Wall: 1345.53, 0.00313414/step, 0.0676278 hours remaining, 238.660156 MB of memory in use. ENERGY: 422320 4014.3284 20620.9000 14668.4319 272.6796 -202947.8421 2794.8216 122.2180 0.0000 52161.6508 -108292.8118 299.7737 -160454.4626 -107934.6679 300.3699 -12.3477 16.9626 763471.0196 21.4358 21.8841 PRESSURE: 422360 76.8008 -60.3629 82.5567 -92.4547 273.547 42.164 27.4822 44.2076 -142.169 GPRESSURE: 422360 88.7908 -66.1228 166.928 -53.322 235.242 68.9158 -94.06 -29.2777 -53.8624 PRESSAVG: 422360 19.3371 -41.7395 45.4823 -59.1284 31.7939 69.3369 -48.3011 83.4319 76.8944 GPRESSAVG: 422360 29.1398 -42.4784 49.3155 -67.8375 20.8239 64.2895 -50.6963 81.21 77.3074 TIMING: 422360 CPU: 1345.65, 0.00312761/step Wall: 1345.65, 0.00312761/step, 0.0674521 hours remaining, 238.660156 MB of memory in use. ENERGY: 422360 3997.5643 20311.9631 14636.8560 234.8671 -202958.0227 3089.3201 111.0779 0.0000 52206.5805 -108369.7937 300.0319 -160576.3742 -108007.9405 300.7274 69.3930 90.0568 763070.0257 42.6751 42.4237 PRESSURE: 422400 -214.483 230.731 32.0186 210.965 -332.991 -9.52937 96.0743 -34.6755 -651.95 GPRESSURE: 422400 -146.787 192.803 67.3017 166.341 -254.126 -17.0317 72.8765 -33.1043 -706.489 PRESSAVG: 422400 125.202 52.4424 -67.117 30.7812 -72.3738 47.6726 -63.1546 41.6165 9.10119 GPRESSAVG: 422400 122.19 53.0939 -67.4867 41.1654 -63.2022 55.8555 -66.8292 42.6505 4.48985 TIMING: 422400 CPU: 1345.78, 0.00316966/step Wall: 1345.78, 0.00316966/step, 0.0683237 hours remaining, 238.660156 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: 422400 4048.0670 20339.9654 14579.2204 253.2507 -202678.0325 2541.1461 118.1891 0.0000 52416.8044 -108381.3894 301.2401 -160798.1937 -108007.2428 300.1097 -399.8080 -369.1342 763895.0922 20.6432 21.1591 PRESSURE: 422440 -136.412 45.3725 -181.006 52.8246 -220.229 322.788 -126.847 227.629 -258.408 GPRESSURE: 422440 -166.911 88.9676 -251.014 83.499 -228.456 224.39 -129.193 234.228 -132.62 PRESSAVG: 422440 39.9053 72.7694 -93.7792 65.1472 -47.2188 70.7259 -23.1408 3.13937 -34.4745 GPRESSAVG: 422440 34.5534 65.8954 -95.3126 70.4541 -45.3701 62.3421 -18.2387 7.00886 -31.7388 TIMING: 422440 CPU: 1345.91, 0.00315034/step Wall: 1345.91, 0.00315034/step, 0.0678724 hours remaining, 238.660156 MB of memory in use. ENERGY: 422440 4051.2042 20506.4023 14585.7209 250.0347 -203224.3522 3008.4820 119.5515 0.0000 52293.1467 -108409.8099 300.5294 -160702.9566 -108048.3302 300.0289 -205.0164 -175.9956 762728.8678 -13.9293 -14.1852 PRESSURE: 422480 181.083 58.7078 -130.228 90.8728 -2.30326 -38.0348 -107.645 -33.105 -198.062 GPRESSURE: 422480 188.923 141.023 -63.1259 0.95033 35.7845 -37.792 -54.3714 78.9643 -155.683 PRESSAVG: 422480 94.2359 4.69361 -63.8816 20.3569 -118.583 84.8291 -13.1258 45.2354 -1.62608 GPRESSAVG: 422480 98.5446 8.76958 -59.423 4.3873 -118.573 79.3684 -6.25514 47.7026 -5.84429 TIMING: 422480 CPU: 1346.03, 0.00312934/step Wall: 1346.03, 0.00312934/step, 0.0673851 hours remaining, 238.660156 MB of memory in use. ENERGY: 422480 3929.4586 20523.8243 14590.6523 237.2298 -202938.9732 2963.3269 120.9240 0.0000 52120.7664 -108452.7910 299.5388 -160573.5574 -108077.7310 299.8509 -6.4275 23.0083 762814.5062 -8.6578 -8.6242 PRESSURE: 422520 148.348 -180.855 144.548 -127.566 260.409 -294.629 139.494 -241.298 142.087 GPRESSURE: 422520 153.638 -262.909 160.016 -117.28 304.025 -238.751 36.3365 -246.454 170.529 PRESSAVG: 422520 149.077 -23.0087 95.883 20.2472 60.9254 -63.691 94.4566 -36.6756 4.43815 GPRESSAVG: 422520 148.582 -24.8661 92.0244 17.3083 57.3401 -55.5146 86.4647 -43.6212 9.53697 TIMING: 422520 CPU: 1346.16, 0.00312801/step Wall: 1346.16, 0.00312801/step, 0.0673217 hours remaining, 238.660156 MB of memory in use. ENERGY: 422520 3985.9424 20523.7244 14602.3547 257.6117 -203270.2805 2969.7424 118.6022 0.0000 52400.6234 -108411.6794 301.1471 -160812.3027 -108043.1793 300.2905 183.6146 209.3973 761221.8039 71.4803 71.8198 PRESSURE: 422560 552.245 187.466 -75.7106 231.894 79.5879 -29.5595 -82.3303 54.2992 -292.816 GPRESSURE: 422560 625.731 190.486 -109.819 169.492 55.6415 -58.3334 2.83538 17.4011 -263.196 PRESSAVG: 422560 71.5925 -51.221 42.6727 2.3333 -38.289 -77.2443 32.8387 -5.36003 17.0476 GPRESSAVG: 422560 71.3507 -50.0069 50.9007 12.8248 -37.7647 -82.3072 33.2367 -9.50002 16.102 TIMING: 422560 CPU: 1346.28, 0.00315279/step Wall: 1346.28, 0.0031528/step, 0.0678202 hours remaining, 238.660156 MB of memory in use. ENERGY: 422560 4030.5263 20649.0621 14541.7625 251.3887 -203055.0923 2758.2805 118.5059 0.0000 52290.9387 -108414.6277 300.5167 -160705.5664 -108048.6201 300.7106 113.0058 139.3922 762533.7981 16.7837 16.5627 PRESSURE: 422600 -235.109 64.0939 15.2041 89.3982 -240.233 -157.011 76.0954 -49.0205 -340.855 GPRESSURE: 422600 -366.388 129.393 -5.40179 14.269 -180.572 -169.367 157.332 -15.3573 -166.567 PRESSAVG: 422600 54.9553 -40.6848 43.8416 -2.38786 -126.377 -45.2688 69.9713 46.3157 30.1508 GPRESSAVG: 422600 53.5642 -43.2007 33.1991 -3.55737 -126.243 -45.079 66.2647 54.4592 30.6785 TIMING: 422600 CPU: 1346.41, 0.00315918/step Wall: 1346.41, 0.00315918/step, 0.0679224 hours remaining, 238.660156 MB of memory in use. ENERGY: 422600 3952.5653 20467.8207 14634.6157 265.6466 -203193.4093 2881.4153 120.0190 0.0000 52367.9527 -108503.3740 300.9593 -160871.3267 -108136.3312 300.5473 -272.0659 -237.8424 763563.1808 -13.7569 -14.0002 PRESSURE: 422640 80.5647 108.446 44.2353 103.214 -143.618 -124.877 93.982 -11.0855 213.834 GPRESSURE: 422640 187.662 5.06697 -55.8474 62.2698 -109.304 -116.113 70.3078 75.403 157.627 PRESSAVG: 422640 -43.0683 26.1957 2.64824 31.9204 -130.619 -63.5724 57.8711 51.5766 -37.452 GPRESSAVG: 422640 -37.6603 34.6025 10.3704 30.2367 -132.114 -56.6717 60.502 51.2792 -41.9302 TIMING: 422640 CPU: 1346.54, 0.00314165/step Wall: 1346.54, 0.00314165/step, 0.0675107 hours remaining, 238.660156 MB of memory in use. ENERGY: 422640 4061.9488 20556.0221 14607.1057 241.0515 -202963.7939 2909.6841 119.4374 0.0000 51972.9768 -108495.5676 298.6894 -160468.5444 -108135.3752 299.5431 50.2602 78.6615 763530.6812 -70.3798 -70.5682 PRESSURE: 422680 -105.018 -58.1951 -118.564 -111.091 -76.8677 -81.2162 -58.5155 2.01966 -92.8798 GPRESSURE: 422680 -185.397 -17.9932 -114.716 -73.3462 63.6171 -109.711 -10.5004 27.8218 -79.4009 PRESSAVG: 422680 57.4385 56.2447 -124.414 31.5655 29.537 -50.9217 -80.7069 63.9684 66.7876 GPRESSAVG: 422680 55.3856 53.2785 -134.941 32.7302 30.5114 -56.4394 -73.0962 67.7259 69.9984 TIMING: 422680 CPU: 1346.66, 0.00310934/step Wall: 1346.66, 0.00310934/step, 0.0667818 hours remaining, 238.660156 MB of memory in use. ENERGY: 422680 3991.4746 20767.1120 14612.2033 241.4230 -203084.2087 2878.0970 124.6567 0.0000 52061.0878 -108408.1543 299.1958 -160469.2421 -108038.5590 299.9835 -91.5885 -67.0603 763622.6279 51.2544 51.9651 PRESSURE: 422720 46.4432 165.324 351.361 76.3881 -246.325 174.095 397.938 184.268 37.098 GPRESSURE: 422720 20.848 182.429 325.421 7.82929 -190.058 201.966 279.51 94.9738 74.8264 PRESSAVG: 422720 -35.2572 193.943 13.7017 114.047 78.9704 80.3509 77.639 121.007 -13.47 GPRESSAVG: 422720 -38.4229 188.89 17.0421 118.552 81.1749 83.9206 72.5523 110.868 -13.5959 TIMING: 422720 CPU: 1346.79, 0.00313515/step Wall: 1346.79, 0.00313515/step, 0.0673012 hours remaining, 238.660156 MB of memory in use. ENERGY: 422720 3996.3092 20525.1205 14562.8463 253.8508 -202473.1171 2466.7703 119.2341 0.0000 52087.5980 -108461.3880 299.3481 -160548.9860 -108088.5715 299.3433 -54.2612 -31.4612 764619.1914 10.0811 9.7187 PRESSURE: 422760 -471.648 126.226 -72.2029 36.2746 172.823 -74.7166 -117.857 -142.223 271.082 GPRESSURE: 422760 -413.442 107.29 16.8801 -107.136 178.428 49.1473 -66.1059 -170.056 302.312 PRESSAVG: 422760 -80.8993 156.505 123.342 66.0255 119.911 41.6416 119.731 12.1695 73.1203 GPRESSAVG: 422760 -75.03 161.692 118.232 60.3499 118.519 40.125 121.495 11.1657 68.4464 TIMING: 422760 CPU: 1346.91, 0.00312239/step Wall: 1346.91, 0.00312239/step, 0.0669927 hours remaining, 238.660156 MB of memory in use. ENERGY: 422760 3996.2047 20599.3494 14643.3035 236.5379 -202895.9833 2780.3513 117.7555 0.0000 52157.7796 -108364.7013 299.7515 -160522.4809 -108006.0670 299.6664 -9.2475 22.4325 762671.3867 37.3772 37.3118 PRESSURE: 422800 134.854 239.943 252.994 198.287 -38.71 46.7956 171.708 -67.7017 7.42267 GPRESSURE: 422800 201.87 260.717 208.543 173.387 -63.7489 68.0906 206.46 -33.6687 31.9168 PRESSAVG: 422800 3.31961 36.2257 100.217 -32.0756 16.7527 19.6024 35.2793 -66.3455 38.0678 GPRESSAVG: 422800 -3.29715 32.4795 107.738 -33.1574 19.2896 21.2611 38.8137 -64.7136 41.2794 TIMING: 422800 CPU: 1347.04, 0.00315932/step Wall: 1347.04, 0.00315932/step, 0.0677498 hours remaining, 238.660156 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: 422800 4013.8329 20518.9480 14604.8142 242.9293 -202859.6559 2725.0933 129.0357 0.0000 52203.3441 -108421.6584 300.0133 -160625.0025 -108054.7607 299.8575 34.5223 56.6792 762912.5204 19.3800 19.0906 PRESSURE: 422840 -237.399 101.783 -125.426 94.8338 -36.7037 -4.9169 -217.736 -144.629 346.773 GPRESSURE: 422840 -166.237 60.5877 -109.515 243.479 62.5824 -2.40074 -209.585 -175.738 268.279 PRESSAVG: 422840 1.37907 -8.59419 90.2056 -33.9022 19.5486 52.0875 1.98679 -78.4398 -6.43135 GPRESSAVG: 422840 10.0234 -7.74896 86.7634 -28.6123 13.3218 44.5552 -11.3966 -81.3645 -8.0727 TIMING: 422840 CPU: 1347.16, 0.00310271/step Wall: 1347.16, 0.00310271/step, 0.0665014 hours remaining, 238.660156 MB of memory in use. ENERGY: 422840 4062.7148 20599.4701 14635.0752 246.5593 -203005.4681 2855.1216 120.9058 0.0000 52079.0153 -108406.6059 299.2988 -160485.6212 -108050.1217 299.5989 24.2235 54.8748 764076.2235 4.8321 5.0908 PRESSURE: 422880 -335.843 -1.98845 273.835 -11.9932 -272.818 69.2191 211.436 -56.4261 -341.598 GPRESSURE: 422880 -303.015 30.756 377.441 -113.801 -272.75 81.4481 -42.854 -138.179 -299.8 PRESSAVG: 422880 -110.637 -36.2563 119.939 -38.8783 -16.413 -70.0241 42.9917 -224.03 -20.4343 GPRESSAVG: 422880 -123.358 -37.5278 123.272 -42.3276 -5.81878 -66.5726 43.2375 -219.573 -19.4264 TIMING: 422880 CPU: 1347.28, 0.00310982/step Wall: 1347.28, 0.00310982/step, 0.0666193 hours remaining, 238.660156 MB of memory in use. ENERGY: 422880 4008.7195 20511.5248 14616.1110 254.0712 -202366.1052 2467.3720 118.1990 0.0000 52093.5396 -108296.5681 299.3823 -160390.1077 -107933.5539 298.7386 -316.7531 -291.8550 765549.6554 -49.1616 -49.5345 PRESSURE: 422920 150.604 185.266 36.9163 188.415 -40.4621 -5.99305 18.4056 -82.6459 -523.403 GPRESSURE: 422920 199.866 220.596 35.1456 126.785 -51.0444 -68.5678 60.0431 -2.38708 -469.84 PRESSAVG: 422920 -63.6178 92.7012 126.496 93.553 53.6445 -46.0617 88.5726 -144.185 -16.6634 GPRESSAVG: 422920 -61.5742 95.0299 132.293 90.183 54.4673 -48.3329 85.6497 -139.778 -20.667 TIMING: 422920 CPU: 1347.41, 0.00311117/step Wall: 1347.41, 0.00311117/step, 0.0666136 hours remaining, 238.660156 MB of memory in use. ENERGY: 422920 4033.3699 20461.8424 14595.6213 260.8645 -202330.2496 2700.9168 111.3365 0.0000 51935.8211 -108230.4771 298.4759 -160166.2982 -107876.2984 299.4887 -137.7535 -107.0063 765370.6981 -8.8789 -9.2580 PRESSURE: 422960 359.372 90.3897 -55.2255 72.6585 369.986 78.1783 -8.69869 82.736 66.9862 GPRESSURE: 422960 353.949 118.374 -4.90046 66.6115 475.714 28.0755 249.374 76.6433 44.7648 PRESSAVG: 422960 -68.8373 72.8878 13.8229 63.822 111.145 -48.9195 30.972 -94.6207 -13.9606 GPRESSAVG: 422960 -65.0385 73.4998 7.38206 66.3822 106.719 -50.1844 48.7765 -98.9592 -12.4374 TIMING: 422960 CPU: 1347.53, 0.00310234/step Wall: 1347.53, 0.00310234/step, 0.06639 hours remaining, 238.660156 MB of memory in use. ENERGY: 422960 3939.6931 20527.0792 14583.2360 223.4866 -203081.7587 3251.3565 109.9696 0.0000 52223.8836 -108223.0541 300.1314 -160446.9377 -107862.9329 299.5913 265.4481 291.4759 762677.0555 9.4490 9.7478 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: 423000 -327.702 281.245 -63.4811 280.218 432.845 12.1634 0.193505 70.9515 -243.063 GPRESSURE: 423000 -179.728 218.384 -176.9 235.511 422.165 -4.48994 -53.8709 86.7563 -310.754 PRESSAVG: 423000 3.08041 33.3667 -6.73403 23.5711 5.79385 -97.4334 53.2332 -66.8836 25.2317 GPRESSAVG: 423000 4.68491 34.3204 -13.0398 25.0515 2.19976 -79.6416 47.4812 -78.3062 27.8299 TIMING: 423000 CPU: 1347.81, 0.00696507/step Wall: 1347.81, 0.00696507/step, 0.148975 hours remaining, 238.660156 MB of memory in use. ENERGY: 423000 4047.6202 20544.8376 14558.9307 234.9894 -203024.0643 3037.9953 116.3192 0.0000 52269.0452 -108214.3267 300.3909 -160483.3720 -107847.1442 300.0068 -45.9733 -22.7724 764276.4677 11.3687 11.5715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 423000 PRESSURE: 423040 -116.229 -158.172 1.95955 -178.568 -154.152 -299.85 67.4443 -219.468 -414.062 GPRESSURE: 423040 -86.2951 -174.658 -23.9937 -165.455 -99.335 -338.77 -23.8038 -302.867 -405.064 PRESSAVG: 423040 -59.5437 -68.3198 -37.5949 -77.8612 51.2581 -216.828 34.481 -149.345 -10.9876 GPRESSAVG: 423040 -54.822 -65.0031 -29.6756 -75.9345 57.6566 -221.483 26.8728 -147.486 -19.7052 TIMING: 423040 CPU: 1347.95, 0.00349335/step Wall: 1347.95, 0.00349335/step, 0.0746801 hours remaining, 238.660156 MB of memory in use. ENERGY: 423040 4133.9340 20433.8975 14527.2648 246.5119 -202554.6275 2671.2893 115.6313 0.0000 52204.1142 -108221.9844 300.0178 -160426.0986 -107860.7877 300.4670 -228.1474 -196.8980 765438.5609 -6.4244 -5.6235 PRESSURE: 423080 -82.6309 -107.535 78.2723 -122.586 -203.245 170.843 40.4461 338.452 73.5386 GPRESSURE: 423080 -35.7442 12.1508 76.6259 -104.765 -301.558 201.501 -1.60423 294.119 212.677 PRESSAVG: 423080 46.4413 -16.6657 89.4555 -32.1319 44.7448 -198.158 102.063 -65.0605 -61.2873 GPRESSAVG: 423080 39.744 -28.1596 89.0213 -41.0256 45.457 -207.55 113.347 -52.0279 -54.3362 TIMING: 423080 CPU: 1348.08, 0.00314161/step Wall: 1348.08, 0.00314161/step, 0.0671257 hours remaining, 238.660156 MB of memory in use. ENERGY: 423080 4023.4998 20571.2786 14491.8081 249.1804 -202888.8044 2969.2867 121.1413 0.0000 52287.6167 -108174.9928 300.4977 -160462.6095 -107813.8444 300.8512 -70.7792 -41.5416 764718.9059 9.9662 10.2883 PRESSURE: 423120 199.222 -126.559 -67.4465 -178.588 -210.531 -122.75 -170.106 48.5872 343.589 GPRESSURE: 423120 196.037 -65.1067 -57.6187 -204.729 -134.267 -4.33754 -186.15 111.26 356.805 PRESSAVG: 423120 -7.07468 28.8482 92.1696 -3.19891 46.846 -25.5065 5.44131 149.714 54.095 GPRESSAVG: 423120 -0.749099 35.0574 91.6662 0.0569841 42.5737 -20.2943 9.32601 144.27 52.0084 TIMING: 423120 CPU: 1348.2, 0.00310404/step Wall: 1348.2, 0.00310404/step, 0.0662884 hours remaining, 238.660156 MB of memory in use. ENERGY: 423120 4007.7448 20410.8545 14531.8666 246.6237 -202508.2953 2824.1388 123.4664 0.0000 52125.8976 -108237.7028 299.5683 -160363.6004 -107875.6667 300.0262 110.7598 139.5250 765463.3713 31.2888 31.2777 PRESSURE: 423160 29.0129 114.523 130.118 79.7903 145.116 -30.6823 33.7211 125.611 -297.893 GPRESSURE: 423160 81.2769 6.1849 93.0371 73.3439 112.055 -61.9315 -79.384 131.958 -246.183 PRESSAVG: 423160 -142.384 45.9765 199.647 0.288374 62.6052 -118.993 96.9729 41.4846 24.4949 GPRESSAVG: 423160 -148.681 38.2711 202.167 6.44148 66.7069 -119.808 86.4669 38.8237 25.6858 TIMING: 423160 CPU: 1348.33, 0.00311247/step Wall: 1348.33, 0.00311247/step, 0.066434 hours remaining, 238.660156 MB of memory in use. ENERGY: 423160 4091.7102 20429.6329 14584.3391 235.8673 -202804.1777 2952.6588 117.6204 0.0000 52184.9229 -108207.4261 299.9075 -160392.3490 -107847.9894 299.9529 -41.2547 -17.6172 765031.5033 -18.4279 -18.7626 PRESSURE: 423200 -234.392 44.9293 43.4115 43.5402 -277.636 -70.8638 -11.8164 -13.0737 -333.454 GPRESSURE: 423200 -227.463 61.0514 102.363 85.8114 -203.595 -45.5099 177.962 -70.1744 -333.167 PRESSAVG: 423200 6.92336 -1.07311 179.906 -24.7962 8.14219 -59.6585 105.992 52.7767 -78.7833 GPRESSAVG: 423200 13.7898 6.91305 178.1 -31.1801 0.564567 -66.4847 113.208 61.935 -78.3725 TIMING: 423200 CPU: 1348.45, 0.00313499/step Wall: 1348.45, 0.00313499/step, 0.0668798 hours remaining, 238.660156 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: 423200 3958.9708 20519.8603 14620.6854 259.8761 -202621.3814 2677.5105 111.4992 0.0000 52228.1357 -108244.8435 300.1558 -160472.9791 -107875.8644 299.9564 -281.8271 -254.7417 764554.2155 -21.2393 -21.3394 PRESSURE: 423240 -0.541147 -72.9757 208.115 -42.1745 131.313 245.768 204.64 170.842 -24.3455 GPRESSURE: 423240 1.6036 -121.803 100.81 -136.621 145.265 215.368 169.849 57.8199 31.6502 PRESSAVG: 423240 -112.238 27.5531 95.2514 45.3521 55.8649 94.6058 72.644 77.7255 -12.9248 GPRESSAVG: 423240 -119.288 24.536 89.2758 48.0767 65.4984 102.847 76.7144 68.9888 -13.8335 TIMING: 423240 CPU: 1348.58, 0.00316204/step Wall: 1348.58, 0.00316204/step, 0.0674217 hours remaining, 238.660156 MB of memory in use. ENERGY: 423240 3997.2909 20604.9019 14562.7154 249.5655 -202743.4050 2987.3054 115.7816 0.0000 52080.8227 -108145.0215 299.3092 -160225.8443 -107782.6305 299.5969 35.4753 59.5062 764465.6680 -23.0994 -22.5411 PRESSURE: 423280 -12.1641 28.5142 -88.9604 98.8439 307.745 102.124 -81.0213 53.5763 402.004 GPRESSURE: 423280 64.0961 97.1532 -74.498 168.812 282.823 179.259 -111.103 126.973 457.232 PRESSAVG: 423280 -49.8738 9.67537 34.617 60.4774 101.555 112.156 35.5297 36.4529 85.1296 GPRESSAVG: 423280 -43.5798 1.42451 45.3674 61.5771 95.6483 113.501 23.5209 30.4798 84.003 TIMING: 423280 CPU: 1348.7, 0.00313133/step Wall: 1348.7, 0.00313132/step, 0.066732 hours remaining, 238.660156 MB of memory in use. ENERGY: 423280 4012.5253 20417.1184 14617.9086 266.5188 -203029.8261 3202.5242 110.3838 0.0000 52268.0937 -108134.7533 300.3855 -160402.8470 -107778.5628 300.0485 232.5285 268.0504 765178.1456 45.6036 45.3572 PRESSURE: 423320 -102.071 49.6021 317.328 126.738 -240.906 270.211 293.833 232.029 383.983 GPRESSURE: 423320 -63.2842 100.95 318.301 13.5733 -177.596 225.787 164.026 190.887 352.879 PRESSAVG: 423320 -93.9312 -37.9784 144.87 36.8747 -17.8925 82.8565 139.25 44.5041 43.3634 GPRESSAVG: 423320 -102.387 -32.7983 134.304 53.3825 -7.02311 81.484 147.11 65.7836 42.0227 TIMING: 423320 CPU: 1348.83, 0.00313804/step Wall: 1348.83, 0.00313804/step, 0.0668403 hours remaining, 238.660156 MB of memory in use. ENERGY: 423320 3929.4120 20488.1273 14612.7793 259.7759 -202812.8468 2952.6087 112.5161 0.0000 52260.0314 -108197.5960 300.3391 -160457.6275 -107839.1646 300.9291 13.6688 37.3327 765613.6553 -22.8201 -22.4625 PRESSURE: 423360 25.3988 53.9412 -116.52 144.705 153.147 -41.0157 -133.361 -17.9679 59.4837 GPRESSURE: 423360 78.0752 55.6047 -104.772 98.2876 164.295 -1.27063 114.438 35.239 71.7306 PRESSAVG: 423360 -54.1259 -33.1853 -7.36482 54.9607 -104.404 96.9485 -34.37 90.3332 -62.6102 GPRESSAVG: 423360 -47.6166 -36.7607 0.512493 33.8786 -112.944 91.769 -37.6512 79.8466 -58.9931 TIMING: 423360 CPU: 1348.95, 0.00315265/step Wall: 1348.95, 0.00315265/step, 0.0671165 hours remaining, 238.660156 MB of memory in use. ENERGY: 423360 3910.7495 20348.0751 14575.3409 255.9014 -202353.0486 2623.5993 111.3479 0.0000 52290.5139 -108237.5207 300.5143 -160528.0345 -107871.9941 299.4107 79.3433 104.7004 764765.1265 -73.7134 -73.1847 PRESSURE: 423400 -147.951 -63.3257 -9.30393 -39.5978 -195.742 261.948 -21.3252 250.304 -308.973 GPRESSURE: 423400 -181.017 47.6248 14.5621 -51.8463 -141.206 201.336 5.45765 288.847 -251.074 PRESSAVG: 423400 -12.7941 -112.457 -45.6188 -57.2242 6.30472 151.846 -59.6109 159.382 -2.24264 GPRESSAVG: 423400 -15.4351 -98.706 -47.9594 -60.656 8.73963 161.374 -58.2293 150.989 -2.57475 TIMING: 423400 CPU: 1349.08, 0.00315963/step Wall: 1349.08, 0.00315962/step, 0.0672298 hours remaining, 238.660156 MB of memory in use. ENERGY: 423400 4049.7618 20399.2312 14590.8174 250.0094 -202441.8754 2609.4056 127.8670 0.0000 52261.2305 -108153.5526 300.3460 -160414.7831 -107795.9499 300.4038 -217.5556 -191.0990 765027.7532 -2.9107 -3.0901 PRESSURE: 423440 -60.9651 -36.7432 -89.7785 -59.4065 148.846 -25.6182 -19.5028 -95.1346 -386.999 GPRESSURE: 423440 61.9662 -71.5226 -110.812 -15.8644 13.6428 -72.9814 -4.78808 -5.56693 -305.164 PRESSAVG: 423440 -0.426412 18.8753 -100.011 30.7058 57.4624 29.6927 -68.7406 -5.46155 45.6961 GPRESSAVG: 423440 8.03924 1.32004 -98.8886 40.8811 57.5119 16.8037 -72.1067 5.05533 37.6249 TIMING: 423440 CPU: 1349.21, 0.00314507/step Wall: 1349.21, 0.00314507/step, 0.0668851 hours remaining, 238.660156 MB of memory in use. ENERGY: 423440 4007.2039 20485.7639 14542.8960 270.5745 -202354.5410 2815.6435 129.0933 0.0000 51896.9433 -108206.4224 298.2524 -160103.3657 -107847.9462 299.4739 -99.7058 -76.5183 764911.1665 34.2440 34.3920 PRESSURE: 423480 49.7079 -161.263 121.382 -206.293 27.1313 203.656 223.121 168.776 -0.751908 GPRESSURE: 423480 100.966 -53.5155 119.875 -215.959 32.0098 111.113 223.502 8.64802 31.3236 PRESSAVG: 423480 -43.8365 -79.9128 -16.4629 -129.158 89.5289 45.8861 71.1863 -26.6118 46.7083 GPRESSAVG: 423480 -48.7155 -74.4716 -15.1117 -116.674 89.3069 50.2852 73.0063 -25.142 51.3557 TIMING: 423480 CPU: 1349.33, 0.00311252/step Wall: 1349.33, 0.00311252/step, 0.0661584 hours remaining, 238.660156 MB of memory in use. ENERGY: 423480 3941.2095 20522.4330 14551.1285 261.1934 -202841.4928 2767.2028 115.3931 0.0000 52396.0445 -108286.8879 301.1208 -160682.9325 -107931.8172 300.3204 25.3625 54.7666 764941.6623 30.8003 30.6490 PRESSURE: 423520 -185.199 -94.8995 -87.8483 -95.3525 256.095 -56.997 -3.86003 -61.2294 -163.722 GPRESSURE: 423520 -128.257 -90.1519 -105.319 -142.313 237.161 -72.5575 70.3882 -27.7121 -121.815 PRESSAVG: 423520 -88.4076 -66.8755 44.3785 -87.5241 33.9713 28.6066 131.39 21.8696 -26.9997 GPRESSAVG: 423520 -94.1575 -74.0649 34.9961 -105.107 30.6163 23.3725 125.386 20.9533 -16.6565 TIMING: 423520 CPU: 1349.46, 0.00313775/step Wall: 1349.46, 0.00313775/step, 0.0666598 hours remaining, 238.660156 MB of memory in use. ENERGY: 423520 3975.2027 20523.8767 14495.8226 244.7349 -202609.2018 2894.5278 113.8278 0.0000 52083.6935 -108277.5158 299.3257 -160361.2092 -107920.5148 299.9796 -30.9420 -4.3037 764593.9983 -27.1453 -26.7326 PRESSURE: 423560 -37.1283 27.9754 240.101 74.1692 -78.3428 59.7061 337.259 63.7171 23.6905 GPRESSURE: 423560 -8.49897 144.904 224.087 75.3105 0.158809 -54.3552 279.493 159.24 -14.1003 PRESSAVG: 423560 -104.192 -1.74039 14.3222 25.6815 11.8491 -26.0086 99.8999 -28.9858 21.7633 GPRESSAVG: 423560 -98.7358 0.237786 23.2796 34.752 18.6868 -18.7423 103.711 -35.0493 9.74133 TIMING: 423560 CPU: 1349.58, 0.00311348/step Wall: 1349.58, 0.00311348/step, 0.0661095 hours remaining, 238.660156 MB of memory in use. ENERGY: 423560 4056.6096 20613.9901 14565.4898 251.5859 -202454.9765 2703.5092 116.6122 0.0000 51916.4034 -108230.7763 298.3643 -160147.1797 -107870.5648 299.6374 -30.5936 -7.4801 765255.9201 -23.5266 -23.4359 PRESSURE: 423600 38.8238 -15.403 -87.8303 68.1467 -75.7361 7.22431 -13.5334 66.7928 -24.0974 GPRESSURE: 423600 140.094 -9.89374 -160.648 60.7254 -36.4776 -28.8091 4.7878 145.866 -89.3361 PRESSAVG: 423600 -26.2031 -30.7029 -76.776 34.8124 71.6269 36.2324 19.1057 62.9766 -1.23312 GPRESSAVG: 423600 -25.2893 -20.1751 -73.5727 25.3225 74.6065 27.413 4.78001 64.9636 -5.17425 TIMING: 423600 CPU: 1349.71, 0.00311379/step Wall: 1349.71, 0.00311379/step, 0.0660815 hours remaining, 238.660156 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: 423600 3928.1484 20505.7887 14576.0206 260.6363 -202570.6781 2681.0782 108.3100 0.0000 52229.2954 -108281.4005 300.1625 -160510.6959 -107928.6223 299.1972 -20.3366 4.7602 764201.3568 14.7302 14.7143 PRESSURE: 423640 -66.3521 -248.61 -14.1686 -155.378 127.652 -190.74 3.40195 -174.577 -297.235 GPRESSURE: 423640 -38.8266 -318.157 22.2416 -158.235 169.585 -160.941 -11.3312 -21.9473 -295.645 PRESSAVG: 423640 -146.734 -92.2568 4.07015 -1.79272 131.514 -39.7264 53.016 -2.958 10.6766 GPRESSAVG: 423640 -149.087 -107.699 0.359496 7.30382 126.521 -32.3792 62.8544 -0.108857 18.2733 TIMING: 423640 CPU: 1349.83, 0.00313781/step Wall: 1349.83, 0.0031378/step, 0.0665563 hours remaining, 238.660156 MB of memory in use. ENERGY: 423640 3876.2036 20501.7289 14559.5014 263.3177 -202422.3380 2652.5268 110.3983 0.0000 52178.6291 -108280.0322 299.8713 -160458.6613 -107907.5518 298.9822 -78.6450 -54.9621 764121.4020 -1.5144 -1.4309 PRESSURE: 423680 14.0834 138.494 149.549 198.087 331.461 226.887 86.3874 242.612 375.794 GPRESSURE: 423680 40.5642 113.376 132.894 210.487 323.393 69.3374 189.655 280.122 432.613 PRESSAVG: 423680 -175.344 -37.7198 160.266 40.4538 34.1513 35.1577 128.002 45.1933 -25.3316 GPRESSAVG: 423680 -174.373 -22.7313 160.797 37.573 36.1408 31.9574 137.54 38.5402 -29.76 TIMING: 423680 CPU: 1349.96, 0.0031362/step Wall: 1349.96, 0.0031362/step, 0.0664874 hours remaining, 238.660156 MB of memory in use. ENERGY: 423680 3946.6960 20370.8794 14495.5535 234.7832 -202478.2822 2902.3332 115.8150 0.0000 52164.0589 -108248.1629 299.7876 -160412.2218 -107880.5761 299.2249 240.4463 265.5236 764756.9611 -55.5081 -55.9972 PRESSURE: 423720 233.511 88.7045 -106.959 113.055 149.081 -312.823 -169.092 -314.8 86.0066 GPRESSURE: 423720 225.908 46.4715 -129.371 95.0968 208.556 -275.903 -44.0982 -188.317 133.587 PRESSAVG: 423720 -34.143 -80.265 30.2586 -33.5189 80.6924 -93.1666 -49.8014 -89.9517 -29.6334 GPRESSAVG: 423720 -31.2799 -97.0399 26.3346 -32.4547 76.9779 -91.3872 -42.0602 -85.7606 -27.3912 TIMING: 423720 CPU: 1350.08, 0.00311061/step Wall: 1350.08, 0.00311061/step, 0.0659104 hours remaining, 238.660156 MB of memory in use. ENERGY: 423720 3973.8254 20416.7656 14535.6503 241.0588 -202294.6340 2715.0024 111.3077 0.0000 52080.6232 -108220.4006 299.3081 -160301.0238 -107858.4677 299.5996 156.1997 189.3506 765012.7094 5.6387 6.1023 PRESSURE: 423760 51.2495 113.242 -57.9891 79.1399 -11.1521 21.3019 -26.8737 105.946 283 GPRESSURE: 423760 112.347 169.078 -76.9966 68.7941 -4.03674 11.6306 -138.906 106.608 290.576 PRESSAVG: 423760 -200.059 -48.9529 -122.03 -57.1967 57.9925 -90.5403 -131.355 -57.6083 32.272 GPRESSAVG: 423760 -205.548 -34.8437 -117.21 -64.008 66.4145 -90.0523 -149.135 -60.406 29.3448 TIMING: 423760 CPU: 1350.21, 0.00316851/step Wall: 1350.21, 0.00316851/step, 0.0671021 hours remaining, 238.660156 MB of memory in use. ENERGY: 423760 3955.3222 20409.7554 14564.9948 243.6432 -202631.0022 3019.4767 111.5152 0.0000 52081.8297 -108244.4649 299.3150 -160326.2945 -107882.2249 299.0407 107.6990 132.9623 766074.2260 -36.5980 -36.5962 PRESSURE: 423800 -315.36 42.0117 -92.3379 -31.0143 118.32 -201.325 -84.7372 -158.849 188.154 GPRESSURE: 423800 -279.466 71.4797 -151.381 -87.6211 229.413 -97.5925 -84.6311 -119.183 129.017 PRESSAVG: 423800 -26.4108 66.9087 -159.006 8.93851 106.906 -51.1982 -135.903 28.1864 -17.3866 GPRESSAVG: 423800 -20.6319 70.0937 -165.445 11.0227 100.517 -47.994 -124.314 25.9192 -17.3395 TIMING: 423800 CPU: 1350.33, 0.00315663/step Wall: 1350.33, 0.00315663/step, 0.0668153 hours remaining, 238.660156 MB of memory in use. ENERGY: 423800 4034.7166 20617.4257 14495.7304 238.2464 -202807.3561 3129.1470 114.6081 0.0000 51994.0687 -108183.4133 298.8106 -160177.4820 -107828.4792 299.1551 -2.9620 26.3213 766063.3544 21.0363 20.8485 PRESSURE: 423840 -216.664 -192.665 -184.038 -266.567 192.876 7.57358 -208.258 17.9885 -270.838 GPRESSURE: 423840 -170.14 -236.281 -99.525 -222.185 138.445 -8.27788 -84.784 -59.1875 -178.444 PRESSAVG: 423840 -129.531 -24.1556 -12.9985 -96.1602 84.1375 -79.646 -23.5525 -59.2116 7.32587 GPRESSAVG: 423840 -131.307 -30.4488 -8.71792 -95.4388 88.7299 -78.9115 -25.7526 -64.4274 5.50403 TIMING: 423840 CPU: 1350.46, 0.00312839/step Wall: 1350.46, 0.00312839/step, 0.0661828 hours remaining, 238.660156 MB of memory in use. ENERGY: 423840 3969.1860 20448.5264 14601.4158 247.4342 -202897.2732 2915.9860 103.8509 0.0000 52375.3150 -108235.5589 301.0017 -160610.8739 -107871.5087 299.8501 -98.2088 -70.0462 765562.2652 -12.6894 -12.3575 PRESSURE: 423880 79.6679 -233.915 -24.0972 -289.717 -85.2948 -92.4582 -119.708 -142.35 -142.281 GPRESSURE: 423880 93.7306 -136.407 -22.2425 -278.657 -108.735 -31.3376 -123.175 -64.3633 -60.9726 PRESSAVG: 423880 -26.8402 -59.2609 68.175 -124.158 -0.792091 62.3188 8.11581 33.9777 -96.6726 GPRESSAVG: 423880 -24.4481 -72.4771 70.7536 -120.615 -8.24354 56.4455 1.56255 42.7221 -92.0711 TIMING: 423880 CPU: 1350.59, 0.00314781/step Wall: 1350.59, 0.00314781/step, 0.0665588 hours remaining, 238.660156 MB of memory in use. ENERGY: 423880 3949.4527 20540.9836 14606.7486 240.4178 -202666.9982 2741.0540 109.2612 0.0000 52209.1351 -108269.9453 300.0466 -160479.0803 -107908.0051 299.9619 -49.3026 -25.3257 765316.9163 -41.4349 -41.5876 PRESSURE: 423920 69.9018 185.241 21.6201 152.496 220.603 36.9349 -72.56 -46.8208 -116.789 GPRESSURE: 423920 82.2822 163.648 98.9113 102.226 274.523 -6.99348 -156.628 -30.6263 -82.2039 PRESSAVG: 423920 -63.2105 5.91422 90.1971 -43.4744 -7.97775 84.4059 -6.61935 8.86847 -23.3409 GPRESSAVG: 423920 -64.4235 25.7111 91.0151 -45.4073 -2.78576 87.1854 0.513547 -0.625474 -26.8099 TIMING: 423920 CPU: 1350.71, 0.00318272/step Wall: 1350.71, 0.00318272/step, 0.0672615 hours remaining, 238.660156 MB of memory in use. ENERGY: 423920 4011.7514 20442.2621 14612.4563 257.4217 -203056.8715 3106.0600 109.5291 0.0000 52230.9371 -108286.4538 300.1719 -160517.3909 -107926.7992 299.6758 57.9054 91.5338 764848.5290 -31.5097 -31.3397 PRESSURE: 423960 -243.484 45.9024 154.251 52.0787 89.0342 -120.936 105.602 -217.132 -173.499 GPRESSURE: 423960 -139.969 127.207 203.137 17.1342 0.489807 -156.812 88.2353 -120.82 -132.194 PRESSAVG: 423960 -13.6394 141.434 -9.78756 137.026 119.029 23.6914 -87.7575 -79.6212 32.9346 GPRESSAVG: 423960 -17.3951 134.867 -2.39421 132.858 115.875 21.3375 -97.7915 -66.4962 39.5509 TIMING: 423960 CPU: 1350.84, 0.00314966/step Wall: 1350.84, 0.00314966/step, 0.0665278 hours remaining, 238.660156 MB of memory in use. ENERGY: 423960 3935.5762 20510.1699 14545.7142 263.0948 -202385.2980 2557.1111 110.3569 0.0000 52142.7616 -108320.5133 299.6652 -160463.2749 -107956.2025 299.9544 -109.3164 -90.5576 765168.1782 46.1081 46.0104 PRESSURE: 424000 19.0216 83.6624 42.5397 105.638 -531.293 41.7817 56.4681 55.1374 143.532 GPRESSURE: 424000 -23.455 66.9375 62.3502 120.047 -438.148 18.2799 50.6976 45.153 192.242 PRESSAVG: 424000 -101.683 108.322 68.8141 117.365 68.937 6.50547 56.3779 -34.1929 31.5886 GPRESSAVG: 424000 -103.861 108.441 55.5376 120.759 73.6069 12.7355 60.5911 -32.8738 29.6447 TIMING: 424000 CPU: 1350.97, 0.00319781/step Wall: 1350.97, 0.00319781/step, 0.0675093 hours remaining, 238.660156 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: 424000 4081.7971 20289.4856 14522.2898 223.7809 -202397.3348 2422.4503 113.5782 0.0000 52383.8468 -108360.1062 301.0507 -160743.9530 -107984.5041 299.5974 -122.9133 -89.7870 764982.7031 -0.3856 -0.2031 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 -221.061 -179.147 -69.4318 -149.184 -120.147 -164.556 -30.2306 -57.87 188.615 GPRESSURE: 424040 -124.11 -189.494 -107.885 -190.495 -102.609 -174.782 94.7591 -30.4496 147.375 PRESSAVG: 424040 -62.5825 -89.4655 -92.8042 -62.2482 -39.5979 -95.0238 -53.2469 -21.5063 39.6123 GPRESSAVG: 424040 -58.0656 -89.6789 -89.6483 -58.2638 -39.2901 -101.22 -49.1747 -25.5923 33.9314 TIMING: 424040 CPU: 1351.19, 0.00570395/step Wall: 1351.19, 0.00570395/step, 0.120353 hours remaining, 238.660156 MB of memory in use. ENERGY: 424040 3919.7813 20453.6741 14555.9331 238.6855 -202377.8069 2730.4242 110.6681 0.0000 52132.3901 -108236.2505 299.6056 -160368.6406 -107874.5717 300.1534 -50.8642 -26.4480 764459.0263 -20.8560 -21.1415 PRESSURE: 424080 -262.859 -19.5507 29.4719 -22.4816 -48.0413 -275.554 93.5342 -173.857 68.5254 GPRESSURE: 424080 -197.735 22.724 64.9445 35.6253 -76.8167 -243.808 75.9297 -103.731 124.923 PRESSAVG: 424080 -94.061 -42.7112 128.183 -30.9305 -34.984 -134.409 171.479 -24.298 -25.4506 GPRESSAVG: 424080 -97.6751 -44.3989 126.071 -36.8582 -33.6989 -131.308 175.878 -33.5286 -22.7738 TIMING: 424080 CPU: 1351.32, 0.00314307/step Wall: 1351.32, 0.00314307/step, 0.0662839 hours remaining, 238.660156 MB of memory in use. ENERGY: 424080 4011.6088 20313.6782 14594.5495 234.8951 -202530.3140 2941.9953 113.7384 0.0000 52115.4648 -108204.3839 299.5083 -160319.8487 -107842.0069 299.6887 -80.7915 -49.8764 764702.3848 -51.4985 -51.3826 PRESSURE: 424120 -242.233 -134.66 -218.707 -160.219 151.132 134.538 -134.544 215.787 -129.411 GPRESSURE: 424120 -175.179 -146.789 -143.646 -68.4692 171.391 169.55 -130.914 146.72 -119.526 PRESSAVG: 424120 -0.334406 63.8372 -57.0109 45.5302 8.78235 -129.562 12.0475 -34.0876 26.9185 GPRESSAVG: 424120 5.68922 63.1369 -52.8185 44.4743 -1.63502 -130.116 9.80222 -27.9356 30.8536 TIMING: 424120 CPU: 1351.45, 0.00313512/step Wall: 1351.45, 0.00313513/step, 0.0660815 hours remaining, 238.660156 MB of memory in use. ENERGY: 424120 3882.7679 20403.4124 14580.2812 247.9173 -202668.9328 2948.9720 115.5702 0.0000 52169.1247 -108320.8871 299.8167 -160490.0118 -107959.9075 300.0194 -73.5040 -41.1044 764113.7853 11.7888 11.6359 PRESSURE: 424160 34.7454 -3.97644 -46.9466 -14.4684 20.0242 -242.605 88.2863 -252.665 2.59969 GPRESSURE: 424160 28.2846 -75.4751 -38.0531 -23.5699 73.5933 -200.864 -9.57557 -160.99 39.5083 PRESSAVG: 424160 -108.531 -97.5978 -273.852 -119.268 50.2719 -23.6923 -159.618 8.40633 -104.426 GPRESSAVG: 424160 -114.984 -96.9431 -272.208 -116.521 59.0061 -19.2434 -178.791 11.5916 -106.401 TIMING: 424160 CPU: 1351.57, 0.003161/step Wall: 1351.57, 0.003161/step, 0.0665916 hours remaining, 238.660156 MB of memory in use. ENERGY: 424160 4066.0474 20404.4241 14667.8365 240.5452 -202465.1849 2773.8818 107.7666 0.0000 51897.5490 -108307.1342 298.2559 -160204.6833 -107942.4382 299.5740 19.1231 47.1287 764200.0025 -54.2284 -54.1262 PRESSURE: 424200 -248.787 21.8153 -301.239 26.9865 198.779 58.283 -177.988 61.6058 -357.613 GPRESSURE: 424200 -233.447 32.5461 -207.185 -27.085 214.191 77.5838 -127.239 57.0854 -317.335 PRESSAVG: 424200 -17.2668 -97.7734 -160.766 -98.5432 135.965 55.6208 -22.6773 42.83 14.2835 GPRESSAVG: 424200 -10.052 -92.0625 -160.155 -98.208 129.533 56.541 -2.69984 37.7227 12.7701 TIMING: 424200 CPU: 1351.7, 0.00316432/step Wall: 1351.7, 0.00316432/step, 0.0666264 hours remaining, 238.660156 MB of memory in use. ENERGY: 424200 4020.9767 20382.6019 14584.1802 232.2732 -202598.9724 2729.1291 106.4255 0.0000 52262.6939 -108280.6920 300.3544 -160543.3859 -107912.3411 299.8304 -135.8738 -112.1972 764391.1384 44.3272 44.0836 PRESSURE: 424240 -245.861 -42.0695 37.7179 -50.7213 81.3796 -252.18 97.3487 -293.11 -385.501 GPRESSURE: 424240 -245.339 -147.574 -10.2587 -9.66698 115.715 -227.914 117.376 -223.116 -345.62 PRESSAVG: 424240 -105.902 -7.29982 -1.17775 -7.34367 174.435 -37.1022 96.6821 -44.3856 28.6584 GPRESSAVG: 424240 -115.504 -11.3401 -5.86898 -14.6233 185.36 -41.9827 91.2225 -53.6843 27.9212 TIMING: 424240 CPU: 1351.82, 0.00313541/step Wall: 1351.82, 0.00313541/step, 0.065983 hours remaining, 238.660156 MB of memory in use. ENERGY: 424240 3960.2559 20626.8535 14587.8892 243.6609 -202279.8628 2672.9939 115.5652 0.0000 51961.9799 -108110.6646 298.6262 -160072.6444 -107755.1320 300.1419 -183.3274 -158.4144 764948.8533 32.3972 32.5922 PRESSURE: 424280 -96.6756 23.901 -70.6058 9.72858 101.792 302.74 -55.3802 196.087 -160.925 GPRESSURE: 424280 -39.963 30.7596 -20.1689 27.0615 79.7274 239.276 43.9273 101.186 -109.143 PRESSAVG: 424280 -146.859 -51.6908 60.3848 -59.5204 77.9886 68.0691 87.5719 -1.02578 -17.6794 GPRESSAVG: 424280 -133.225 -51.13 66.4974 -49.9319 64.994 74.2476 90.2566 11.462 -18.7279 TIMING: 424280 CPU: 1351.95, 0.00310281/step Wall: 1351.95, 0.0031028/step, 0.0652623 hours remaining, 238.660156 MB of memory in use. ENERGY: 424280 3948.7316 20605.3623 14584.3855 225.4096 -202623.3905 2819.0767 111.8668 0.0000 52185.6592 -108142.8988 299.9117 -160328.5579 -107793.0328 299.3745 -51.9360 -23.1262 765938.7217 -28.8499 -28.9864 LDB: ============= START OF LOAD BALANCING ============== 1365.15 LDB: ============== END OF LOAD BALANCING =============== 1365.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1365.15 PRESSURE: 424320 -163.642 226.467 200.064 181.028 39.9037 -182.215 161.845 -247.99 -77.9963 GPRESSURE: 424320 -163.465 104.779 145.05 94.6217 85.8182 -153.782 30.7047 -195.423 -17.0968 PRESSAVG: 424320 -105.197 70.3255 135.24 44.7854 101.077 89.2508 116.499 -11.6294 31.9787 GPRESSAVG: 424320 -111.647 63.7984 128.902 47.7329 102.975 86.1958 115.171 -13.6159 36.4638 TIMING: 424320 CPU: 1352.08, 0.00317595/step Wall: 1352.08, 0.00317595/step, 0.0667655 hours remaining, 239.875000 MB of memory in use. ENERGY: 424320 3977.7789 20671.3746 14549.7580 250.9511 -202298.7381 2506.3046 114.5055 0.0000 52161.9165 -108066.1489 299.7753 -160228.0654 -107711.3700 300.1062 -67.2449 -31.5811 766238.3424 9.2863 9.2639 PRESSURE: 424360 -196.932 -33.6911 -21.9015 -54.9778 38.0024 -27.2573 -104.179 -64.2122 -191.803 GPRESSURE: 424360 -111.775 -105.151 62.0396 77.4722 -21.5125 -30.9529 -124.172 -111.71 -155.239 PRESSAVG: 424360 -130.04 31.6073 10.0894 -7.55862 -21.2602 -17.6262 -45.8418 -68.4778 4.21848 GPRESSAVG: 424360 -128.901 38.5022 8.81937 -5.44046 -19.5829 -16.3334 -48.8126 -68.9687 1.68921 TIMING: 424360 CPU: 1352.2, 0.00312538/step Wall: 1352.2, 0.00312538/step, 0.0656676 hours remaining, 240.078125 MB of memory in use. ENERGY: 424360 3987.8393 20444.8013 14614.2998 283.0427 -202554.8609 2683.1870 118.9059 0.0000 52184.0697 -108238.7153 299.9026 -160422.7849 -107878.8276 299.4627 -116.9109 -96.1756 766069.2974 -49.0274 -48.9317 LDB: ============= START OF LOAD BALANCING ============== 1365.46 LDB: Largest compute 7010 load 0.029923 is 15.3% of average load 0.196076 LDB: Average compute 0.004413 is 2.3% of average load 0.196076 LDB: TIME 1365.46 LOAD: AVG 0.196076 MAX 0.218155 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.078 MB LDB: TIME 1365.46 LOAD: AVG 0.196076 MAX 0.218155 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.078 MB LDB: TIME 1365.46 LOAD: AVG 0.196076 MAX 0.218155 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.078 MB LDB: ============== END OF LOAD BALANCING =============== 1365.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1365.47 PRESSURE: 424400 -244.948 -132.341 199.109 -143.888 79.4463 -160.517 86.5802 -176.853 137.714 GPRESSURE: 424400 -252.429 -107.038 201.615 -184.519 148.154 -176.521 99.8058 -83.5858 183.531 PRESSAVG: 424400 -38.8458 -116.396 70.6927 -131.381 130.828 -78.8181 -36.1136 -104.194 -25.7324 GPRESSAVG: 424400 -42.0513 -114.323 71.4539 -143.472 129.314 -80.3185 -31.8001 -101.633 -21.7318 TIMING: 424400 CPU: 1352.34, 0.00338563/step Wall: 1352.34, 0.00338563/step, 0.0710983 hours remaining, 237.492188 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: 424400 4017.3521 20412.0409 14568.5246 261.7596 -202694.7485 2897.0463 123.8301 0.0000 52271.1835 -108143.0114 300.4032 -160414.1950 -107783.8120 300.4767 -9.2628 26.4185 765417.1934 22.0833 21.8435 PRESSURE: 424440 -268.024 7.18826 -51.2001 12.2029 -238.124 4.52774 -110.806 68.039 176.025 GPRESSURE: 424440 -165.141 -21.0191 4.6142 124.894 -243.509 -1.14029 -118.92 147.393 156.197 PRESSAVG: 424440 37.4594 -80.8936 113.333 -85.2443 -208.311 -47.739 30.584 -18.436 4.57478 GPRESSAVG: 424440 35.6838 -74.2221 115.007 -90.833 -202.169 -53.4788 33.9204 -20.3273 -1.11468 TIMING: 424440 CPU: 1352.46, 0.00313597/step Wall: 1352.46, 0.00313598/step, 0.0658206 hours remaining, 237.492188 MB of memory in use. ENERGY: 424440 4001.4283 20434.2046 14609.8676 264.2752 -202324.3642 2626.0968 124.7323 0.0000 52165.4463 -108098.3131 299.7955 -160263.7594 -107728.2437 299.7381 -110.0414 -84.1510 766371.5118 -55.4255 -55.8667 PRESSURE: 424480 67.3614 -76.7511 247.634 -75.5303 -253.642 -199.31 207.216 -58.9325 512.343 GPRESSURE: 424480 156.64 -71.7527 281.33 -14.5817 -201.451 -304.275 101.296 4.02818 457.934 PRESSAVG: 424480 127.395 -133.998 -106.299 -126.819 -70.3226 -44.9187 -162.306 59.6723 -19.8299 GPRESSAVG: 424480 126.991 -133.63 -104.938 -116.409 -78.063 -46.4835 -170.662 58.0942 -13.0428 TIMING: 424480 CPU: 1352.59, 0.00312002/step Wall: 1352.59, 0.00312002/step, 0.0654511 hours remaining, 237.492188 MB of memory in use. ENERGY: 424480 3933.8836 20473.0599 14531.8364 250.9746 -202710.4219 3010.5417 123.0881 0.0000 52309.0382 -108077.9994 300.6208 -160387.0376 -107720.3630 299.9262 108.6875 137.7079 765825.7427 12.4141 11.9618 PRESSURE: 424520 14.921 -3.31883 11.2772 1.30755 -176.765 -221.128 -36.9561 -99.0497 21.6913 GPRESSURE: 424520 -6.42443 4.93243 19.7178 -51.3712 -102.269 -244.776 -145.336 -54.8876 34.1678 PRESSAVG: 424520 93.2235 -5.93588 -27.0576 -4.28806 -75.2085 -98.5499 -64.6347 40.5593 -17.9915 GPRESSAVG: 424520 94.5802 -11.5759 -30.8557 -4.32065 -73.5131 -101.34 -64.4719 45.5209 -19.6853 TIMING: 424520 CPU: 1352.71, 0.00311835/step Wall: 1352.71, 0.00311836/step, 0.0653815 hours remaining, 237.492188 MB of memory in use. ENERGY: 424520 3883.3933 20754.6370 14543.2372 258.1030 -202758.3391 2910.5239 124.1176 0.0000 52082.8900 -108201.4372 299.3211 -160284.3271 -107847.7141 299.8975 -46.7177 -24.8420 765314.9750 0.0078 0.4606 PRESSURE: 424560 -103.943 -160.046 -171.074 -147.378 476.573 -82.0683 -221.004 53.0774 177.551 GPRESSURE: 424560 -1.268 -138.752 -194.279 -194.657 463.095 -61.9511 -136.053 77.4403 166.913 PRESSAVG: 424560 -56.0983 -92.2546 -18.498 -86.4721 76.6205 -100.433 -76.8351 43.1773 14.0512 GPRESSAVG: 424560 -53.5934 -93.7006 -7.08954 -84.4241 76.6739 -94.8378 -78.624 39.284 10.1702 TIMING: 424560 CPU: 1352.84, 0.00314177/step Wall: 1352.84, 0.00314177/step, 0.0658376 hours remaining, 237.492188 MB of memory in use. ENERGY: 424560 3977.5326 20462.4339 14573.9950 278.7213 -202868.0341 3220.9386 118.9984 0.0000 52015.1048 -108220.3094 298.9315 -160235.4143 -107865.5158 299.7998 183.3935 209.5798 763931.6577 11.5245 11.0836 PRESSURE: 424600 319.154 25.5667 -67.4439 37.9631 -71.9821 -291.547 -28.9377 -198.28 587.122 GPRESSURE: 424600 290.787 27.5904 -132.637 131.014 21.0777 -225.255 -29.9754 -177.968 610.453 PRESSAVG: 424600 -6.16641 35.7605 25.5988 47.323 -0.297345 -11.2874 25.7622 104.75 -47.4819 GPRESSAVG: 424600 -7.83967 33.107 19.0638 43.6476 6.32951 -9.84397 25.5279 101.99 -51.3937 TIMING: 424600 CPU: 1352.96, 0.00310449/step Wall: 1352.96, 0.00310449/step, 0.0650219 hours remaining, 237.492188 MB of memory in use. ENERGY: 424600 3984.2828 20652.5483 14599.8953 260.1503 -202757.6380 2815.6651 127.6043 0.0000 52019.3540 -108298.1379 298.9559 -160317.4919 -107937.4468 299.2825 278.0981 307.4392 764082.6434 -17.9819 -17.6346 PRESSURE: 424640 55.7998 36.3073 -136.219 46.6148 -52.4675 143.117 -16.9666 163.215 -90.6782 GPRESSURE: 424640 80.9744 -21.9702 -66.5113 91.9571 -4.54771 202.142 46.8096 35.025 -69.9734 PRESSAVG: 424640 29.8165 -46.741 -118.88 -31.4839 145.931 -54.084 -38.3269 -1.8826 38.4459 GPRESSAVG: 424640 29.7387 -43.4417 -113.872 -27.0221 138.159 -61.7191 -31.2264 -3.9214 44.4022 TIMING: 424640 CPU: 1353.09, 0.00311077/step Wall: 1353.09, 0.00311077/step, 0.0651188 hours remaining, 237.695312 MB of memory in use. ENERGY: 424640 3988.0955 20530.2315 14637.4604 239.2791 -202611.9248 2858.6341 132.4844 0.0000 52001.5272 -108224.2125 298.8535 -160225.7397 -107852.0233 299.8314 -29.1153 2.1511 765016.8062 71.3978 70.7668 PRESSURE: 424680 -285.915 121.279 -324.631 99.7126 -115.03 -45.7022 -198.116 -63.6964 -515.857 GPRESSURE: 424680 -175.812 73.5846 -340.647 70.4055 -182.434 -16.4466 -201.988 -45.2786 -489.544 PRESSAVG: 424680 23.4873 -53.5923 -181.35 -60.1179 -63.943 -41.4382 -49.7088 -56.1739 -40.7734 GPRESSAVG: 424680 19.7282 -56.0721 -188.091 -58.1672 -61.826 -35.8677 -51.2636 -49.3378 -38.3598 TIMING: 424680 CPU: 1353.21, 0.00311642/step Wall: 1353.21, 0.00311642/step, 0.0652025 hours remaining, 237.695312 MB of memory in use. ENERGY: 424680 4023.0053 20621.1344 14530.3141 237.7572 -202322.6926 2619.1852 130.5613 0.0000 52007.2639 -108153.4711 298.8865 -160160.7350 -107796.4728 300.0673 -305.6006 -282.5965 766033.6575 -27.0764 -26.8192 PRESSURE: 424720 -281.066 11.4561 -178.377 -37.1882 -347.729 -29.3466 -104.114 -83.616 -124.066 GPRESSURE: 424720 -331.996 30.0716 -106.741 11.701 -244.937 -97.1708 26.032 -201.317 -108.968 PRESSAVG: 424720 -71.7363 -4.05534 -116.308 -39.8769 4.05624 -19.1567 -20.5896 -51.792 76.2934 GPRESSAVG: 424720 -64.3468 7.29546 -116.009 -50.6614 5.93905 -22.4554 -21.4506 -51.5654 65.4553 TIMING: 424720 CPU: 1353.33, 0.00311873/step Wall: 1353.33, 0.00311873/step, 0.0652162 hours remaining, 237.695312 MB of memory in use. ENERGY: 424720 4015.8269 20558.4960 14534.4308 244.3574 -202691.5384 2819.3718 124.0864 0.0000 52266.9489 -108128.0201 300.3789 -160394.9691 -107769.7590 299.7175 -250.9536 -228.6335 767201.7574 2.8711 2.3492 PRESSURE: 424760 -234.948 -31.2931 -272.724 -97.258 -304.664 -97.2657 -165.641 -107.181 91.2627 GPRESSURE: 424760 -218.092 -49.8079 -279.189 -173.652 -228.671 -34.8953 -86.2387 -33.1714 83.7928 PRESSAVG: 424760 57.3839 -41.0486 -123.744 -96.3287 60.5203 26.2499 -29.3145 -13.2415 -52.3619 GPRESSAVG: 424760 48.8275 -54.4849 -123.889 -91.3784 55.7534 27.4261 -29.6514 -17.609 -38.6498 TIMING: 424760 CPU: 1353.46, 0.00310755/step Wall: 1353.46, 0.00310755/step, 0.0649478 hours remaining, 237.695312 MB of memory in use. ENERGY: 424760 3986.8765 20529.5647 14562.3435 257.4350 -202615.0320 2905.3511 119.8133 0.0000 52181.5771 -108072.0709 299.8882 -160253.6480 -107717.7656 300.9829 -149.4496 -120.9901 765958.9043 21.8474 21.9770 PRESSURE: 424800 -410.533 -217.285 115.019 -258.637 206.18 241.4 184.402 193.495 -75.0291 GPRESSURE: 424800 -353.849 -115.418 57.0571 -144.245 251.409 211.276 248.953 69.9619 -89.7247 PRESSAVG: 424800 0.244137 -46.7812 -82.7861 -102.775 1.03762 71.3089 4.06287 53.7316 23.4055 GPRESSAVG: 424800 7.57135 -43.1372 -83.0577 -102.148 -0.215521 70.6904 6.32491 52.2446 17.1942 TIMING: 424800 CPU: 1353.58, 0.003134/step Wall: 1353.58, 0.003134/step, 0.0654658 hours remaining, 237.695312 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: 424800 3978.3166 20460.8961 14570.9888 225.4538 -202397.6120 2875.8027 132.0189 0.0000 52116.1241 -108038.0109 299.5121 -160154.1350 -107676.4327 299.4673 -93.1274 -64.0550 766294.0165 8.2291 8.1834 PRESSURE: 424840 -286.2 146.07 -168.198 118.585 -177.163 214.526 -148.375 145.799 -364.404 GPRESSURE: 424840 -246.469 62.6084 -135.3 66.2522 -185.02 242.764 -199.411 203.746 -332.463 PRESSAVG: 424840 -127.15 1.04659 -63.3702 -31.649 -30.052 50.0767 -17.4717 -14.78 4.56119 GPRESSAVG: 424840 -129.104 -3.72042 -59.9804 -30.8715 -32.1033 47.202 -10.4401 -6.45597 10.0044 TIMING: 424840 CPU: 1353.71, 0.00311461/step Wall: 1353.71, 0.00311461/step, 0.0650262 hours remaining, 237.695312 MB of memory in use. ENERGY: 424840 4020.9039 20332.3577 14580.2650 252.5479 -202540.3815 2885.7975 112.5984 0.0000 52385.5122 -107970.3989 301.0603 -160355.9111 -107604.7931 300.0788 -275.9222 -254.6507 765622.5833 -50.8804 -50.4008 PRESSURE: 424880 -151.904 168.106 124.133 165.656 -354.653 39.8178 140.457 19.6381 -392.349 GPRESSURE: 424880 -99.487 230.713 49.9516 103.937 -329.659 -35.443 73.7006 -73.7266 -376.133 PRESSAVG: 424880 108.127 28.4829 -23.817 18.0274 -158.969 88.9498 -7.74597 34.5003 26.1739 GPRESSAVG: 424880 107.734 33.448 -33.2679 14.965 -150.945 98.415 -13.6176 25.2244 18.3639 TIMING: 424880 CPU: 1353.83, 0.00311969/step Wall: 1353.83, 0.00311969/step, 0.0650975 hours remaining, 237.695312 MB of memory in use. ENERGY: 424880 3982.9718 20417.8207 14533.9451 264.1881 -202334.9574 2758.5808 105.5824 0.0000 52330.7687 -107941.0999 300.7456 -160271.8686 -107581.8473 300.3848 -299.6356 -268.4264 765252.4157 -8.2227 -8.2825 PRESSURE: 424920 -129.775 -88.3192 -96.255 -67.0043 -425.403 -125.816 -95.6509 -120.033 26.1078 GPRESSURE: 424920 -151.812 -177.378 -83.381 -104.876 -350.679 -124.478 -110.338 -103.852 63.9783 PRESSAVG: 424920 -29.794 1.60958 -58.9494 3.87986 -126.16 -2.70501 -49.1817 -8.86524 -41.6834 GPRESSAVG: 424920 -31.6736 -1.69029 -46.1182 0.668123 -127.15 -4.61767 -52.993 1.30624 -37.9016 TIMING: 424920 CPU: 1353.96, 0.00310453/step Wall: 1353.96, 0.00310453/step, 0.0647466 hours remaining, 237.898438 MB of memory in use. ENERGY: 424920 4011.7008 20401.4097 14564.9772 261.5408 -202233.9629 2685.6073 121.6993 0.0000 52140.3085 -108046.7194 299.6511 -160187.0279 -107682.0825 300.0431 -176.3567 -146.1710 764802.0743 -65.8790 -65.5749 PRESSURE: 424960 1.12898 -254.795 -75.9342 -170.296 -58.238 -339.199 -117.169 -282.483 -198.753 GPRESSURE: 424960 12.2472 -323.962 -145.742 -93.1461 -17.3537 -349.929 -70.8913 -140.471 -174.454 PRESSAVG: 424960 -45.7112 -5.28545 -23.252 53.3328 -68.8169 -79.3419 -48.1432 -49.2054 -48.4217 GPRESSAVG: 424960 -46.4157 -7.83027 -26.5175 61.4675 -69.1748 -80.886 -51.2699 -57.8136 -49.0534 TIMING: 424960 CPU: 1354.08, 0.00314726/step Wall: 1354.08, 0.00314726/step, 0.0656028 hours remaining, 237.898438 MB of memory in use. ENERGY: 424960 3914.4882 20515.7845 14613.4130 251.9804 -202538.9979 2803.2361 113.1503 0.0000 52141.0863 -108185.8591 299.6555 -160326.9454 -107826.2072 299.5151 -85.2874 -59.8535 764810.2180 -54.3166 -54.8813 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 425000 -222.918 195.917 -86.2637 254.954 -192.624 175.092 -85.059 136.309 -51.748 GPRESSURE: 425000 -214.275 90.8923 -31.5449 232.172 -152.231 173.535 -77.7613 85.4502 -25.7839 PRESSAVG: 425000 75.6706 -94.9095 49.1191 -22.1835 -53.1377 33.9205 30.2937 55.5624 37.0758 GPRESSAVG: 425000 82.8982 -90.8936 43.8568 -24.0998 -56.0895 32.6444 32.7707 61.1801 35.2131 TIMING: 425000 CPU: 1354.28, 0.00492582/step Wall: 1354.28, 0.00492582/step, 0.102621 hours remaining, 237.898438 MB of memory in use. ENERGY: 425000 3924.9809 20354.9880 14587.5770 249.5941 -202434.3632 2768.3086 111.8187 0.0000 52313.2760 -108123.8198 300.6451 -160437.0958 -107755.5751 300.0486 -155.7631 -130.7632 764931.1268 19.8696 20.6739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 PRESSURE: 425040 74.1164 -103.881 141.348 -63.5294 104.92 0.850722 161.374 -41.3777 343.247 GPRESSURE: 425040 198.753 -43.7035 83.0542 -76.3003 33.177 11.6338 -15.9359 -47.4967 358.299 PRESSAVG: 425040 48.3132 -8.51205 -47.3197 38.573 -83.0422 136.109 -32.5225 86.5461 13.8097 GPRESSAVG: 425040 43.986 3.12233 -49.1026 30.0304 -74.0481 145.506 -24.3907 90.564 9.03794 TIMING: 425040 CPU: 1354.41, 0.0033345/step Wall: 1354.41, 0.00333449/step, 0.0694315 hours remaining, 237.898438 MB of memory in use. ENERGY: 425040 3950.5535 20454.0792 14598.2368 245.3940 -202865.4550 2972.6607 115.2311 0.0000 52318.3971 -108210.9025 300.6745 -160529.2997 -107845.8124 299.4394 174.0945 196.7430 762515.4225 -6.9731 -7.0081 PRESSURE: 425080 -201.243 143.737 -53.5918 158.478 13.9195 -134.873 -22.0359 -115.877 -110.812 GPRESSURE: 425080 -154.105 138.031 -106.999 120.102 97.1571 -133.546 20.5006 -4.08519 -130.755 PRESSAVG: 425080 5.18616 -37.4362 -4.63566 -7.3565 -48.9671 -20.9837 24.7772 -40.2955 -38.6982 GPRESSAVG: 425080 11.3136 -48.8265 -5.35487 -6.05526 -59.0359 -23.2425 21.5891 -45.1258 -34.5894 TIMING: 425080 CPU: 1354.54, 0.00315384/step Wall: 1354.54, 0.00315385/step, 0.0656351 hours remaining, 237.898438 MB of memory in use. ENERGY: 425080 3983.9760 20469.4739 14715.5175 264.9015 -202537.9124 2693.0943 118.5741 0.0000 52129.3792 -108162.9959 299.5883 -160292.3751 -107802.0887 300.3768 -99.3786 -62.5676 762635.5732 -27.4930 -27.4372 PRESSURE: 425120 -4.80437 -237.392 57.56 -220.001 -169.532 -95.1165 52.442 -70.3407 -103.753 GPRESSURE: 425120 39.648 -147.828 21.7645 -218.412 -126.125 -74.3334 48.9688 -94.948 -101.808 PRESSAVG: 425120 66.5936 -50.4168 57.4764 -33.764 -42.6958 9.35047 76.281 28.7005 -11.5869 GPRESSAVG: 425120 59.55 -40.4249 63.6574 -36.5127 -39.2291 -3.50418 65.91 38.7806 -9.15456 TIMING: 425120 CPU: 1354.67, 0.00312145/step Wall: 1354.67, 0.00312145/step, 0.0649262 hours remaining, 237.898438 MB of memory in use. ENERGY: 425120 3905.2522 20492.4028 14584.3880 246.8307 -202645.2207 2891.2280 115.2081 0.0000 52221.4412 -108188.4697 300.1173 -160409.9109 -107820.9250 300.1069 -92.6962 -62.7616 762898.8742 4.1037 3.7221 PRESSURE: 425160 313.837 76.2667 -84.5873 84.5836 -176.194 -170.747 -94.8913 -164.654 -83.1524 GPRESSURE: 425160 359.532 -24.4912 -64.5987 10.1595 -103.179 -122.662 -92.5427 -218.625 -120.389 PRESSAVG: 425160 79.4929 -64.8326 -16.5691 -48.2293 -127.645 7.07278 -31.4285 21.6811 38.6619 GPRESSAVG: 425160 76.0713 -73.701 -16.9717 -35.2164 -124.192 14.5213 -21.1521 11.6646 38.5577 TIMING: 425160 CPU: 1354.79, 0.00312321/step Wall: 1354.79, 0.0031232/step, 0.0649279 hours remaining, 237.898438 MB of memory in use. ENERGY: 425160 3997.9576 20524.6853 14685.2068 236.4050 -202925.9882 3038.8031 113.5434 0.0000 52060.0272 -108269.3597 299.1897 -160329.3869 -107906.0603 299.5138 18.1637 45.3211 763176.8919 -3.1635 -3.1877 PRESSURE: 425200 -176.614 -98.9978 -20.1261 -100.506 372.007 -54.0254 14.6606 -80.7262 164.198 GPRESSURE: 425200 -82.7915 -79.209 13.4851 -83.8843 292.834 -73.8973 112.207 16.362 227.881 PRESSAVG: 425200 18.498 -139.913 -16.735 -139.121 17.0084 42.414 -6.24487 36.9797 -26.4483 GPRESSAVG: 425200 21.8982 -142.751 -14.8479 -143.995 16.0465 45.1396 -12.316 30.5036 -28.317 TIMING: 425200 CPU: 1354.92, 0.00313073/step Wall: 1354.92, 0.00313074/step, 0.0650497 hours remaining, 237.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 425200 3963.5748 20620.3535 14586.6939 254.8369 -202902.5669 3138.5464 108.4004 0.0000 51905.9720 -108324.1888 298.3043 -160230.1608 -107972.1024 298.8416 119.8634 145.9744 763226.7514 3.0194 3.2093 PRESSURE: 425240 -108.578 92.2187 -83.8095 96.8811 -166.426 48.2965 -29.0289 -36.3983 -32.1831 GPRESSURE: 425240 -63.0578 103.907 -41.5241 -22.3129 -76.8382 -0.270517 -102.843 82.9758 -89.0204 PRESSAVG: 425240 -71.1593 4.42296 -44.684 5.52246 70.2252 95.2499 -1.36889 42.7642 -42.1412 GPRESSAVG: 425240 -67.2345 8.81699 -46.3554 2.02882 66.8172 95.7125 -2.71019 34.7463 -43.1994 TIMING: 425240 CPU: 1355.04, 0.00309452/step Wall: 1355.04, 0.00309452/step, 0.0642628 hours remaining, 237.898438 MB of memory in use. ENERGY: 425240 3872.1156 20452.3350 14560.1802 264.1604 -202552.7228 2588.6903 113.1796 0.0000 52366.1952 -108335.8665 300.9492 -160702.0617 -107956.1664 299.5425 -102.3956 -76.3054 764389.5989 -14.3584 -14.5389 PRESSURE: 425280 1.29906 105.729 124.759 102.244 -211.819 54.7035 157.145 -46.324 168.041 GPRESSURE: 425280 -28.3028 136.926 191.86 160.907 -150.404 40.4326 95.8357 -86.8863 220.485 PRESSAVG: 425280 -11.493 3.17531 18.1288 3.1042 -42.2219 33.9629 61.6577 -63.8336 -39.5795 GPRESSAVG: 425280 -17.2188 1.8499 16.5608 6.77669 -42.755 34.8974 58.6324 -42.6445 -33.3406 TIMING: 425280 CPU: 1355.16, 0.00311186/step Wall: 1355.16, 0.00311186/step, 0.0645883 hours remaining, 237.898438 MB of memory in use. ENERGY: 425280 3982.5638 20496.2369 14530.4908 262.3981 -202506.3556 2619.4162 119.1618 0.0000 52119.3339 -108376.7541 299.5305 -160496.0880 -108031.0115 299.3633 -14.1598 13.9260 764317.0993 -31.0981 -31.1048 PRESSURE: 425320 -297.242 -15.0375 -47.2939 13.0466 44.1686 39.4155 -73.6743 -44.2903 410.962 GPRESSURE: 425320 -223.397 -41.6978 -35.0838 73.3155 94.2719 56.5953 -71.3134 33.2479 365.646 PRESSAVG: 425320 -9.00194 13.6163 -12.6201 27.776 4.95684 95.2109 -14.1921 7.4299 55.5174 GPRESSAVG: 425320 -9.47899 17.4378 -7.39547 30.0697 4.17745 91.4502 -15.2974 -7.08593 55.8773 TIMING: 425320 CPU: 1355.29, 0.00314829/step Wall: 1355.29, 0.00314829/step, 0.0653096 hours remaining, 237.898438 MB of memory in use. ENERGY: 425320 3876.2418 20346.3668 14522.5337 240.1645 -202388.4049 2727.9520 119.2078 0.0000 52222.3448 -108333.5934 300.1225 -160555.9382 -107967.5763 299.2935 52.6294 78.8404 764484.9659 17.1574 16.8586 PRESSURE: 425360 67.2118 13.1511 62.9352 69.6534 -268.192 -92.5736 35.8482 -115.392 -198.265 GPRESSURE: 425360 79.3345 -119.268 182.145 43.5233 -258.456 -91.9823 20.1951 -39.8884 -129.401 PRESSAVG: 425360 -20.6748 -10.9979 112.929 34.0275 -30.5603 1.03507 77.928 -62.1271 68.9719 GPRESSAVG: 425360 -14.1076 -25.8148 111.158 30.1216 -28.0486 3.48676 83.8868 -61.3115 62.1331 TIMING: 425360 CPU: 1355.41, 0.00309858/step Wall: 1355.41, 0.00309858/step, 0.064244 hours remaining, 237.898438 MB of memory in use. ENERGY: 425360 3997.9000 20409.3634 14532.7779 237.0724 -202287.4183 2615.5495 111.1794 0.0000 52079.5401 -108304.0354 299.3018 -160383.5755 -107940.0648 299.2823 -133.0817 -102.8406 764457.1287 5.9122 6.6590 PRESSURE: 425400 -276.388 132.932 81.112 188.781 207.984 -74.5275 115.058 -46.3295 31.2999 GPRESSURE: 425400 -190.398 138.945 14.8609 247.483 140.277 -100.522 151.215 -107.394 81.894 PRESSAVG: 425400 14.5552 19.1715 15.9507 74.4361 49.905 -7.95584 30.1981 21.377 -62.9861 GPRESSAVG: 425400 17.5768 34.3619 13.0667 74.9793 47.7216 -12.3127 39.1512 18.002 -63.281 TIMING: 425400 CPU: 1355.54, 0.00311953/step Wall: 1355.54, 0.00311953/step, 0.0646436 hours remaining, 237.898438 MB of memory in use. ENERGY: 425400 3925.5653 20693.3390 14611.7351 250.1144 -202099.5491 2423.1635 109.6437 0.0000 51809.3413 -108276.6467 297.7490 -160085.9880 -107926.0283 299.6931 -12.3680 10.5910 763752.2136 0.4914 0.6725 PRESSURE: 425440 -86.6092 -82.2829 70.4952 -57.1569 -121.877 85.5397 149.068 146.816 -560.737 GPRESSURE: 425440 -106.69 -60.6733 59.1724 -10.6617 18.6169 -13.764 85.4982 98.2187 -601.656 PRESSAVG: 425440 -25.7582 -41.7315 46.5461 1.95874 16.3165 -55.0909 114.215 -21.7582 -2.3825 GPRESSAVG: 425440 -31.1554 -46.9944 51.8841 5.37873 19.9838 -49.6611 101.554 -14.017 -1.158 TIMING: 425440 CPU: 1355.66, 0.00316553/step Wall: 1355.66, 0.00316553/step, 0.0655617 hours remaining, 237.898438 MB of memory in use. ENERGY: 425440 4009.4735 20566.6546 14519.7357 260.7266 -202778.1165 2728.2303 126.4222 0.0000 52220.8942 -108345.9794 300.1142 -160566.8736 -107985.8049 299.5112 -256.4075 -229.9098 763427.5189 -3.9414 -4.1099 PRESSURE: 425480 46.3575 -36.8439 -50.6034 -98.2031 219.786 -226.401 59.1105 -155.464 183.533 GPRESSURE: 425480 129.413 -131.755 -56.3681 -1.85042 228.82 -288.769 115.705 -15.2355 180.357 PRESSAVG: 425480 -4.47286 73.2207 32.8353 57.7434 -54.2179 -53.6067 127.413 14.7291 26.5748 GPRESSAVG: 425480 -8.65715 77.4332 29.2013 63.0328 -54.7726 -64.8251 133.252 21.8076 30.9245 TIMING: 425480 CPU: 1355.79, 0.00312156/step Wall: 1355.79, 0.00312156/step, 0.0646162 hours remaining, 237.898438 MB of memory in use. ENERGY: 425480 3964.9032 20539.7397 14529.8527 255.4361 -202336.1537 2614.3580 132.9119 0.0000 51823.4681 -108475.4839 297.8302 -160298.9521 -108127.4907 299.4777 149.8919 179.5300 764271.0386 -10.7053 -10.8351 PRESSURE: 425520 100.71 237.718 420.698 147.921 -65.5641 -127.938 491.711 -54.102 370.104 GPRESSURE: 425520 99.9795 197.621 354.766 251.595 -7.12736 -123.16 474.452 -50.4761 404.274 PRESSAVG: 425520 -24.0007 21.1683 39.5338 -58.5596 100.125 -145.169 132.435 -73.9935 54.9399 GPRESSAVG: 425520 -18.701 8.67805 36.047 -63.5406 96.6318 -134.292 131.595 -77.4767 53.0249 TIMING: 425520 CPU: 1355.91, 0.00310388/step Wall: 1355.91, 0.00310388/step, 0.0642157 hours remaining, 237.898438 MB of memory in use. ENERGY: 425520 3942.5862 20524.6185 14558.8322 260.3540 -202721.3560 2842.4981 132.8865 0.0000 51975.3205 -108484.2600 298.7029 -160459.5805 -108128.0046 298.7822 135.0835 165.7087 763936.1763 43.6881 43.6519 PRESSURE: 425560 -68.3826 -8.32092 -144.799 -107.13 -15.2394 -52.1157 -115.218 39.3555 -639.7 GPRESSURE: 425560 -93.7069 -3.80962 -91.7606 -94.6138 13.1859 -107.993 -52.3152 -60.9254 -564.755 PRESSAVG: 425560 26.1069 42.9927 -35.6198 -50.9154 -9.98045 -169.368 15.1257 -75.71 -20.1725 GPRESSAVG: 425560 26.129 46.3048 -28.797 -44.5116 -3.75213 -171.677 4.05272 -73.854 -27.504 TIMING: 425560 CPU: 1356.04, 0.00312546/step Wall: 1356.04, 0.00312547/step, 0.0646277 hours remaining, 237.898438 MB of memory in use. ENERGY: 425560 3997.8970 20485.4546 14533.2724 250.4427 -202683.6339 2814.2842 118.5220 0.0000 52033.0318 -108450.7292 299.0345 -160483.7610 -108096.7260 298.9665 -241.1075 -215.0920 764154.2266 -1.3487 -1.7091 PRESSURE: 425600 -242.422 164.036 -190.15 126.723 -158.004 -79.0298 -183.755 13.2526 180.765 GPRESSURE: 425600 -153.647 131.829 -241.641 57.2898 -222.752 -109.388 -154.32 191.185 236.881 PRESSAVG: 425600 -1.32502 37.2302 -80.61 -43.0879 -22.2717 -58.649 -73.6367 33.0392 54.939 GPRESSAVG: 425600 1.03719 42.2772 -82.6955 -55.9369 -26.0349 -58.3332 -69.9798 28.2531 58.1042 TIMING: 425600 CPU: 1356.16, 0.00312345/step Wall: 1356.16, 0.00312346/step, 0.0645514 hours remaining, 237.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 425600 3966.0116 20569.8217 14588.9503 243.0532 -202756.1665 2867.3618 108.4538 0.0000 52110.2662 -108302.2479 299.4784 -160412.5141 -107953.6884 299.5967 -73.2203 -46.5059 764964.3648 10.4474 11.0355 PRESSURE: 425640 98.3662 48.7422 9.35817 89.4716 18.7041 104.684 20.5484 178.07 521.655 GPRESSURE: 425640 105.439 59.0393 -101.69 177.983 124.938 161.949 146.964 -48.1046 490.117 PRESSAVG: 425640 35.0489 51.2655 40.6649 56.7915 -67.2352 43.7894 44.7353 130.132 -10.825 GPRESSAVG: 425640 37.4469 52.2643 40.3014 53.6814 -67.0045 34.8959 45.4086 127.806 -13.098 TIMING: 425640 CPU: 1356.29, 0.00310808/step Wall: 1356.29, 0.00310807/step, 0.064199 hours remaining, 237.898438 MB of memory in use. ENERGY: 425640 3985.5551 20309.6853 14531.6291 247.7251 -203139.5564 3347.7430 122.0025 0.0000 52259.0315 -108336.1848 300.3334 -160595.2163 -107970.4319 299.3233 212.9086 240.1646 764354.8257 -14.3371 -14.2185 PRESSURE: 425680 -24.4103 -3.38481 -131.8 37.3906 120.329 140.646 -116.312 115.065 35.3382 GPRESSURE: 425680 15.1856 -41.3625 -58.7277 23.7019 95.4388 131.695 -129.55 84.6098 101.927 PRESSAVG: 425680 -22.0472 -23.3519 -69.2762 23.0109 22.5553 10.1475 -42.4744 39.8599 36.2367 GPRESSAVG: 425680 -23.94 -34.7806 -69.2861 34.9795 16.1946 21.8248 -40.444 46.0499 43.6432 TIMING: 425680 CPU: 1356.41, 0.00307689/step Wall: 1356.41, 0.00307689/step, 0.0635207 hours remaining, 237.898438 MB of memory in use. ENERGY: 425680 4002.9284 20410.6874 14522.2350 242.5592 -203225.8231 3115.5600 111.1833 0.0000 52506.3990 -108314.2707 301.7550 -160820.6697 -107950.8678 299.8831 43.7522 70.8505 764023.3684 12.2482 11.9659 PRESSURE: 425720 78.0515 137.236 -109.749 186.172 201.966 27.7273 -104.013 -113.895 -10.8978 GPRESSURE: 425720 132.972 139.472 -18.7838 117.544 229.114 -32.1596 -110.736 -90.3076 -23.319 PRESSAVG: 425720 15.7703 5.77922 -39.6846 40.6044 -32.5627 8.51321 -31.3283 -96.8192 -0.43892 GPRESSAVG: 425720 11.7584 14.8192 -36.0745 34.2321 -28.7776 2.6199 -25.0877 -104.982 -0.983257 TIMING: 425720 CPU: 1356.54, 0.00311305/step Wall: 1356.54, 0.00311305/step, 0.0642325 hours remaining, 237.898438 MB of memory in use. ENERGY: 425720 4127.4272 20362.3119 14522.7961 256.3534 -202787.8770 2993.3931 118.6282 0.0000 52131.4444 -108275.5228 299.6001 -160406.9671 -107912.5714 300.0061 89.7066 112.9224 765565.9783 -5.7438 -6.0008 PRESSURE: 425760 17.6622 116.551 -59.4437 170.207 -97.9771 292.995 -104.164 202.171 357.207 GPRESSURE: 425760 -2.8437 101.286 41.5008 174.389 -121.138 318.102 -244.63 256.062 467.885 PRESSAVG: 425760 43.9948 20.8626 88.377 77.8851 18.8958 173.697 66.7266 46.3275 16.3935 GPRESSAVG: 425760 50.5479 19.0447 88.6484 80.3059 10.7016 178.054 64.9861 54.8706 18.1136 TIMING: 425760 CPU: 1356.66, 0.00312651/step Wall: 1356.66, 0.00312651/step, 0.0644756 hours remaining, 237.898438 MB of memory in use. ENERGY: 425760 4032.3094 20603.8591 14500.3000 259.8050 -202962.8195 3234.6566 109.0551 0.0000 51823.8334 -108399.0008 297.8323 -160222.8341 -108040.5112 298.9445 92.2975 114.6346 764720.6188 26.4281 26.4543 PRESSURE: 425800 126.731 75.6027 178.501 90.0435 -57.9054 128.809 96.0281 128.111 165.629 GPRESSURE: 425800 117.222 2.03622 179.5 23.8465 -36.0736 25.5068 170.516 102.057 226.303 PRESSAVG: 425800 -26.6318 58.9408 127.404 98.5454 -54.9128 -29.7178 59.3452 -63.656 13.9073 GPRESSAVG: 425800 -30.6168 65.724 123.303 84.2815 -47.7292 -25.8162 62.618 -65.4285 12.227 TIMING: 425800 CPU: 1356.79, 0.0031137/step Wall: 1356.79, 0.0031137/step, 0.0641767 hours remaining, 237.898438 MB of memory in use. ENERGY: 425800 3975.1388 20519.4631 14565.3308 255.6596 -202818.1809 3053.6825 124.0149 0.0000 51985.5032 -108339.3879 298.7614 -160324.8911 -107985.3569 299.0977 78.1518 102.4837 764471.8864 -22.5458 -22.0397 PRESSURE: 425840 2.28096 -45.3815 -86.5451 -68.6161 53.2948 113.281 -185.114 106.916 127.06 GPRESSURE: 425840 7.15168 73.3517 -193 -24.5671 119.528 202.152 -52.8479 151.18 125.148 PRESSAVG: 425840 -67.3487 27.8593 135.345 19.1743 119.166 97.5201 52.2809 102.108 -29.2557 GPRESSAVG: 425840 -64.4399 37.641 134.949 27.3413 116.821 99.3113 52.1412 100.474 -29.7763 TIMING: 425840 CPU: 1356.91, 0.00311361/step Wall: 1356.91, 0.00311361/step, 0.0641404 hours remaining, 237.898438 MB of memory in use. ENERGY: 425840 3971.0981 20420.4809 14537.0739 261.3335 -203105.7626 3108.9190 116.0007 0.0000 52209.6207 -108481.2357 300.0494 -160690.8565 -108124.5118 299.4551 60.8787 83.9426 763631.5251 7.5206 7.5349 PRESSURE: 425880 -32.1655 104.47 60.8442 65.6303 401.649 -82.1081 -33.2107 -51.12 111.478 GPRESSURE: 425880 55.5351 -68.8815 77.1919 59.5647 361.253 17.6571 -66.3107 -166.596 140.017 PRESSAVG: 425880 -122.457 -2.34244 197.231 -35.1719 107.06 42.107 97.2655 50.4395 -10.6669 GPRESSAVG: 425880 -127.949 -18.431 201.347 -40.0464 112.101 46.8943 87.5828 47.706 -9.65666 TIMING: 425880 CPU: 1357.04, 0.0031412/step Wall: 1357.04, 0.0031412/step, 0.0646739 hours remaining, 237.898438 MB of memory in use. ENERGY: 425880 3942.6546 20303.2301 14526.2419 234.6567 -202681.7803 2884.1220 112.9632 0.0000 52295.6827 -108382.2290 300.5440 -160677.9117 -108013.5679 299.1599 160.3204 185.6016 764226.0920 -8.6879 -8.5018 PRESSURE: 425920 465.997 -142.465 109.86 -162.799 78.284 -30.171 53.5253 64.1115 163.201 GPRESSURE: 425920 521.214 -110.255 87.5236 -46.6533 74.1935 36.6638 63.6061 81.843 182.05 PRESSAVG: 425920 -72.9477 -19.6304 68.5369 -57.9407 -1.62648 50.4623 2.37099 98.1897 68.5617 GPRESSAVG: 425920 -65.9812 -25.4835 51.0018 -51.2189 -12.4853 40.6432 12.4863 96.4777 72.9079 TIMING: 425920 CPU: 1357.16, 0.00313247/step Wall: 1357.16, 0.00313247/step, 0.0644593 hours remaining, 237.898438 MB of memory in use. ENERGY: 425920 4018.9977 20470.2062 14583.7494 247.7939 -203010.3503 3202.0324 112.1441 0.0000 51920.0684 -108455.3582 298.3853 -160375.4266 -108102.5712 299.7535 235.8274 259.1527 764256.4728 -2.0042 -1.8529 PRESSURE: 425960 419.744 41.7002 -52.1381 91.8561 569.149 -32.7021 -98.553 62.7774 239.272 GPRESSURE: 425960 360.594 -32.5864 -56.1467 -34.5375 646.952 -32.5226 -119.851 97.3301 277.957 PRESSAVG: 425960 -15.1867 11.9562 156.903 31.3908 45.5709 -37.4514 101.985 53.4385 49.1271 GPRESSAVG: 425960 -21.8344 15.5099 178.966 32.5822 57.5876 -35.8721 96.2323 58.2254 42.8841 TIMING: 425960 CPU: 1357.29, 0.00315715/step Wall: 1357.29, 0.00315715/step, 0.0649321 hours remaining, 237.898438 MB of memory in use. ENERGY: 425960 3999.0668 20268.8387 14547.0094 266.9759 -203014.1142 3178.0879 111.7389 0.0000 52106.5993 -108535.7972 299.4573 -160642.3965 -108172.1968 299.0571 409.3887 428.5008 764420.5716 26.5038 26.2124 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 12.1083 -114.413 194.972 -73.3027 26.9383 -61.0613 138.155 24.2557 12.3881 GPRESSURE: 426000 52.3267 14.808 268.379 14.3736 24.1577 -86.1126 44.4726 -14.5065 61.6093 PRESSAVG: 426000 -70.9536 12.0345 125.063 68.3026 85.0867 -32.3123 84.6772 57.2079 -94.6073 GPRESSAVG: 426000 -69.2615 16.0354 121.827 59.0725 82.8313 -31.2529 83.0427 48.9624 -91.9201 TIMING: 426000 CPU: 1357.44, 0.0037083/step Wall: 1357.44, 0.0037083/step, 0.0762262 hours remaining, 238.023438 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: 426000 4008.1838 20342.5803 14574.9547 247.9954 -202941.9218 3008.6392 116.6462 0.0000 52084.1083 -108558.8139 299.3281 -160642.9222 -108196.8696 298.7105 17.1449 46.0312 764021.9739 -26.8248 -26.1168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 426000 PRESSURE: 426040 36.0947 146.086 246.81 146.282 19.797 -118.155 153.529 -98.9767 287.095 GPRESSURE: 426040 83.5615 39.5915 129.607 130.033 94.7921 -153.986 168.386 -88.4712 244.175 PRESSAVG: 426040 13.5346 -74.0282 69.6879 -53.4734 67.3258 3.90792 -10.0056 62.4635 4.69588 GPRESSAVG: 426040 16.2259 -74.8754 66.6519 -42.7591 71.6569 -4.10948 -12.6627 72.0446 -3.97757 TIMING: 426040 CPU: 1357.56, 0.0031471/step Wall: 1357.56, 0.0031471/step, 0.0646553 hours remaining, 238.023438 MB of memory in use. ENERGY: 426040 3923.5093 20355.2125 14592.9431 254.1845 -203075.7241 3170.6850 127.4062 0.0000 52025.5747 -108626.2088 298.9917 -160651.7835 -108265.0054 298.4299 114.3289 140.8428 763562.0209 28.5188 27.9684 PRESSURE: 426080 49.1775 -20.1921 221.537 -35.5047 367.981 116.092 140.553 176.906 -299.18 GPRESSURE: 426080 88.804 -2.40516 273.775 -3.11348 288.71 67.7754 220.004 215.151 -161.745 PRESSAVG: 426080 30.7255 56.443 190.79 45.0274 3.0104 100.817 98.8137 129.875 24.8098 GPRESSAVG: 426080 26.9779 55.5026 187.7 44.4011 -1.89144 100.36 109.052 125.863 33.192 TIMING: 426080 CPU: 1357.69, 0.00310913/step Wall: 1357.69, 0.00310913/step, 0.0638407 hours remaining, 238.023438 MB of memory in use. ENERGY: 426080 4033.1908 20348.5385 14603.2467 249.5141 -203438.2340 3385.6940 119.5299 0.0000 52047.3533 -108651.1667 299.1169 -160698.5200 -108294.7425 298.1395 39.3261 71.9230 763594.0665 19.5152 19.4261 PRESSURE: 426120 -257.943 -47.4908 164.586 -52.4808 -288.951 156.571 94.6949 221.738 7.82709 GPRESSURE: 426120 -188.267 -125.169 25.6974 -129.883 -248.852 217.024 4.70165 291.904 -22.2788 PRESSAVG: 426120 12.1125 15.8062 15.773 4.88928 -21.6735 20.8847 -53.4879 85.5246 19.6433 GPRESSAVG: 426120 18.7714 14.9098 18.2973 6.83816 -22.6418 25.979 -52.5132 89.2956 13.4838 TIMING: 426120 CPU: 1357.81, 0.00315861/step Wall: 1357.81, 0.00315861/step, 0.0648217 hours remaining, 238.023438 MB of memory in use. ENERGY: 426120 3991.5291 20225.5742 14643.7293 276.6680 -202606.7548 2891.7192 114.6980 0.0000 51821.7655 -108641.0715 297.8204 -160462.8370 -108264.6338 298.2661 -179.6890 -153.1328 764877.0070 3.3608 3.2045 PRESSURE: 426160 -56.7404 173.56 83.8918 158.461 -15.408 -192.168 48.4754 -121.721 350.387 GPRESSURE: 426160 -75.8224 169.877 138.49 89.9999 81.0733 -315.68 130.718 -108.442 361.213 PRESSAVG: 426160 -28.368 -70.8998 -28.326 -75.5216 126.412 -33.9907 -78.0249 48.1887 -33.1852 GPRESSAVG: 426160 -37.9959 -78.1739 -32.1232 -80.8004 131.176 -32.7655 -75.4134 38.0866 -28.59 TIMING: 426160 CPU: 1357.94, 0.00313393/step Wall: 1357.94, 0.00313393/step, 0.0642804 hours remaining, 238.023438 MB of memory in use. ENERGY: 426160 3904.4700 20462.3695 14650.7045 253.7366 -202738.8960 2885.5483 108.8188 0.0000 51871.3811 -108601.8672 298.1055 -160473.2484 -108246.0954 298.8264 92.7463 122.1546 764363.4106 21.6197 21.5299 PRESSURE: 426200 -160.595 17.8286 48.0085 -7.98483 -327.798 -68.3213 16.1389 27.6005 -207.355 GPRESSURE: 426200 -69.9029 -69.297 115.877 -27.2756 -292.495 -44.939 -13.3272 14.2234 -236.884 PRESSAVG: 426200 25.7313 -11.5301 89.5762 -29.7572 -0.721465 -138.575 53.9536 -57.9598 104.081 GPRESSAVG: 426200 32.3189 7.97277 93.1754 -22.8745 -4.06197 -144.061 47.4398 -47.335 100.586 TIMING: 426200 CPU: 1358.06, 0.00313016/step Wall: 1358.06, 0.00313016/step, 0.0641683 hours remaining, 238.023438 MB of memory in use. ENERGY: 426200 4007.3848 20393.9871 14624.9615 245.0083 -202450.6509 2643.5354 113.8261 0.0000 51923.1042 -108498.8436 298.4028 -160421.9478 -108137.6690 298.7689 -231.9161 -199.7609 765234.2209 43.0301 42.9477 PRESSURE: 426240 -224.315 -212.317 101.524 -238.937 -77.6111 59.7255 120.136 74.7657 71.8187 GPRESSURE: 426240 -262.829 -251.428 163.685 -149.192 -71.6836 61.2946 20.325 95.7942 188.082 PRESSAVG: 426240 -60.1958 93.1592 22.7109 59.3639 106.89 14.0813 13.4007 86.197 40.0901 GPRESSAVG: 426240 -67.0485 70.1067 24.114 57.2974 111.163 21.0128 12.6951 82.8541 41.9303 TIMING: 426240 CPU: 1358.19, 0.00310945/step Wall: 1358.19, 0.00310945/step, 0.0637092 hours remaining, 238.023438 MB of memory in use. ENERGY: 426240 4044.2167 20492.7971 14689.5589 251.5115 -202905.2753 3008.1380 116.3353 0.0000 51863.9126 -108438.8053 298.0626 -160302.7179 -108082.2634 299.1553 -76.7023 -48.8103 764940.5915 28.9282 28.6817 PRESSURE: 426280 -297.785 63.0491 -184.637 81.5432 -60.0381 182.82 -125.506 161.921 46.6822 GPRESSURE: 426280 -244.157 -0.353505 -151.699 113.838 -55.6025 239.164 -5.22637 13.2152 60.7993 PRESSAVG: 426280 -162.164 -57.5004 51.1433 -63.7743 93.7053 73.7125 89.4843 59.2804 40.8646 GPRESSAVG: 426280 -154.735 -49.6217 56.3901 -59.1185 85.385 65.478 91.5092 57.2004 41.6964 TIMING: 426280 CPU: 1358.31, 0.00311244/step Wall: 1358.31, 0.00311244/step, 0.0637358 hours remaining, 238.023438 MB of memory in use. ENERGY: 426280 3999.9092 20264.3596 14616.1071 255.6760 -202803.8187 2962.9003 113.8927 0.0000 52095.8343 -108495.1395 299.3955 -160590.9737 -108131.1397 299.0538 -103.7135 -79.6533 765779.6712 -9.1982 -9.2177 PRESSURE: 426320 178.335 173.933 134.694 182.143 65.296 316.743 136.836 260.506 -262.525 GPRESSURE: 426320 187.57 80.568 -21.6581 202.145 65.2067 329.447 162.664 209.217 -189.924 PRESSAVG: 426320 -31.0706 50.7796 -57.2138 64.8047 -60.3482 101.879 -16.0306 49.1797 -6.53932 GPRESSAVG: 426320 -34.4819 49.8799 -59.0335 54.8751 -55.1713 104.96 -19.7195 53.8533 -7.61695 TIMING: 426320 CPU: 1358.44, 0.00311708/step Wall: 1358.44, 0.00311708/step, 0.0637962 hours remaining, 238.023438 MB of memory in use. ENERGY: 426320 3953.5596 20271.3248 14594.2048 256.5580 -202968.3045 3087.8371 111.2879 0.0000 52263.6490 -108429.8834 300.3599 -160693.5324 -108052.1256 299.0312 -6.2982 20.9508 764834.3722 -32.6527 -32.4234 PRESSURE: 426360 -238.469 -160.992 18.8349 -168.974 229.544 211.055 -53.0701 174.045 296.959 GPRESSURE: 426360 -214.593 -55.8194 113.574 -93.5506 351.711 242.61 -25.0199 206.412 229.362 PRESSAVG: 426360 -39.1733 1.55665 110.865 4.53898 23.5273 76.1417 68.6393 23.8618 11.9601 GPRESSAVG: 426360 -37.2709 11.954 111.512 4.0941 24.4474 69.9598 70.2252 26.4274 9.39084 TIMING: 426360 CPU: 1358.56, 0.003095/step Wall: 1358.56, 0.003095/step, 0.0633099 hours remaining, 238.023438 MB of memory in use. ENERGY: 426360 3937.6513 20392.1516 14604.2190 251.2855 -202962.1529 3088.0030 120.4011 0.0000 52133.2556 -108435.1858 299.6105 -160568.4413 -108070.9362 299.6480 96.0113 122.1597 763363.9802 -1.2286 -1.1442 PRESSURE: 426400 27.7306 177.547 173.685 175.17 110.949 -171.712 89.5955 -158.784 -96.8166 GPRESSURE: 426400 106.237 123.62 141.351 93.56 161.417 -88.0217 160.829 -33.2379 -146.335 PRESSAVG: 426400 2.26747 38.2181 138.926 32.0617 -37.9315 79.5505 49.9743 67.9692 63.359 GPRESSAVG: 426400 2.80734 32.9182 133.767 32.2386 -38.9213 86.2735 54.4329 70.9438 63.8445 TIMING: 426400 CPU: 1358.68, 0.00310205/step Wall: 1358.68, 0.00310205/step, 0.0634197 hours remaining, 238.023438 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: 426400 4044.9272 20400.4232 14565.3676 255.5975 -203015.4092 3162.3560 114.4459 0.0000 52107.7553 -108364.5367 299.4640 -160472.2920 -108012.5809 299.1009 13.9542 40.4395 763637.4001 9.2316 9.2435 PRESSURE: 426440 6.30626 -11.6957 16.2898 -15.0166 -124.628 9.13521 -84.4659 24.3272 18.6614 GPRESSURE: 426440 39.5964 59.2138 81.8647 26.2548 -63.3163 36.8723 -8.01495 -139.023 -17.62 PRESSAVG: 426440 27.923 48.9997 40.5244 45.6113 42.7582 37.0234 -49.8894 53.99 -27.6236 GPRESSAVG: 426440 32.536 50.4447 38.4451 43.1392 41.992 32.7943 -58.3757 42.1619 -32.6055 TIMING: 426440 CPU: 1358.81, 0.00311654/step Wall: 1358.81, 0.00311654/step, 0.0636812 hours remaining, 238.023438 MB of memory in use. ENERGY: 426440 3936.1028 20375.8817 14575.0945 243.0374 -202406.9445 2702.7281 121.3232 0.0000 52064.1839 -108388.5929 299.2136 -160452.7768 -108025.8259 299.4708 -33.2201 -13.7800 764434.1172 14.3525 13.9742 PRESSURE: 426480 -14.5616 -162.543 35.8822 -161.285 86.8203 -223.361 -33.8567 -162.597 -49.7797 GPRESSURE: 426480 42.4601 -258.497 10.5027 -191.934 145.544 -199.864 -116.62 -31.8496 -77.1474 PRESSAVG: 426480 2.38091 37.3108 10.9077 36.8486 -50.4182 -182.358 -72.3019 -153.117 23.8801 GPRESSAVG: 426480 -8.44841 40.1064 14.1232 40.5268 -45.5246 -178.79 -61.0641 -158.38 31.4907 TIMING: 426480 CPU: 1358.93, 0.00309361/step Wall: 1358.93, 0.0030936/step, 0.0631783 hours remaining, 238.023438 MB of memory in use. ENERGY: 426480 3928.6222 20384.3968 14658.9367 242.5444 -203151.6526 3177.6785 121.8546 0.0000 52214.9501 -108422.6694 300.0800 -160637.6195 -108050.0676 299.4024 7.4930 36.9521 764177.8214 -8.0524 -7.4941 PRESSURE: 426520 -115.836 186.466 213.512 184.896 -186.176 94.6137 114.042 168.943 -176.886 GPRESSURE: 426520 -85.9317 184.268 228.678 80.4765 -136.066 121.017 254.009 184.423 -182.921 PRESSAVG: 426520 -45.2816 7.73738 48.7513 4.08861 116.89 -146.911 -43.558 -65.6769 8.19209 GPRESSAVG: 426520 -40.2016 1.48586 53.0191 8.93051 110.628 -144.228 -57.9555 -60.1552 9.85417 TIMING: 426520 CPU: 1359.06, 0.00307989/step Wall: 1359.06, 0.0030799/step, 0.0628641 hours remaining, 238.023438 MB of memory in use. ENERGY: 426520 3964.7053 20495.3265 14677.2674 252.7482 -202649.2667 3014.3947 108.8894 0.0000 51682.4899 -108453.4455 297.0200 -160135.9354 -108096.6208 298.8585 -159.6330 -134.9728 765265.0731 26.6000 26.7600 PRESSURE: 426560 -150.828 155.257 131.543 186.721 -48.4815 -412.018 72.4676 -369.851 39.6755 GPRESSURE: 426560 -71.1701 178.762 97.8765 125.359 -62.5257 -361.089 118.474 -346.393 58.9404 PRESSAVG: 426560 -84.3096 -7.17512 104.346 14.6592 54.9109 -99.9739 18.5177 -41.567 25.5164 GPRESSAVG: 426560 -81.8393 -8.74171 105.369 17.2904 52.2056 -103.175 28.6622 -35.0345 27.359 TIMING: 426560 CPU: 1359.18, 0.00308741/step Wall: 1359.18, 0.00308741/step, 0.0629832 hours remaining, 238.023438 MB of memory in use. ENERGY: 426560 4044.3119 20463.3861 14611.6719 239.8684 -202527.0476 2877.2265 107.2605 0.0000 51731.2299 -108452.0924 297.3001 -160183.3223 -108092.1102 298.1586 -53.2115 -24.9185 766775.7668 -1.2941 -0.7582 PRESSURE: 426600 -44.9551 -39.2162 78.877 37.1013 -224.803 44.7153 80.6854 61.0608 -311.475 GPRESSURE: 426600 -98.8099 -50.2828 50.5845 89.9942 -161.51 89.208 31.4037 -78.7797 -275.155 PRESSAVG: 426600 -87.1077 15.3706 65.8867 71.3897 81.2332 7.52163 30.4018 32.6788 3.40179 GPRESSAVG: 426600 -86.1946 27.8123 53.7751 53.756 83.6114 8.24633 28.1527 23.133 -1.234 TIMING: 426600 CPU: 1359.3, 0.00310985/step Wall: 1359.3, 0.00310985/step, 0.0634064 hours remaining, 238.023438 MB of memory in use. ENERGY: 426600 3917.6178 20419.9649 14598.3553 265.1517 -202684.1550 2921.6681 114.6129 0.0000 51888.4504 -108558.3339 298.2036 -160446.7843 -108204.9075 298.2455 -193.7445 -178.4916 767083.9601 -0.8242 -1.2724 PRESSURE: 426640 -330.619 -126.174 -273.126 -62.6244 -291.502 -13.7652 -233.773 -18.1913 -183.264 GPRESSURE: 426640 -187.748 -188.608 -239.688 31.4371 -344.867 68.2933 -218.103 55.2844 -178.451 PRESSAVG: 426640 -40.0829 23.739 4.62942 96.301 -42.9745 51.0319 38.57 61.8718 -7.57793 GPRESSAVG: 426640 -43.0479 17.0016 19.9632 101.919 -40.2856 47.8129 32.1462 68.7655 -7.55486 TIMING: 426640 CPU: 1359.43, 0.00310824/step Wall: 1359.43, 0.00310824/step, 0.0633391 hours remaining, 238.023438 MB of memory in use. ENERGY: 426640 4011.1028 20363.4654 14589.6446 245.8094 -203038.9381 3153.9232 117.3803 0.0000 52004.9554 -108552.6570 298.8732 -160557.6124 -108195.8306 299.1074 -268.4619 -237.0220 766583.4170 -30.2118 -30.2961 PRESSURE: 426680 103.376 117.705 39.5897 168.32 -25.8967 149.532 76.0513 156.48 -32.789 GPRESSURE: 426680 139.036 71.8633 -20.7291 26.716 32.1626 104.082 118.682 250.278 -63.5551 PRESSAVG: 426680 14.4138 -107.654 -48.8755 -47.1526 -2.71037 54.0985 -10.6723 50.9118 54.0291 GPRESSAVG: 426680 15.873 -104.313 -55.748 -46.1644 -7.0058 57.5893 -11.9648 44.6644 57.0679 TIMING: 426680 CPU: 1359.55, 0.00311459/step Wall: 1359.55, 0.0031146/step, 0.0634339 hours remaining, 238.023438 MB of memory in use. ENERGY: 426680 3948.2470 20404.8160 14613.2488 263.8693 -202942.5881 3275.0926 107.5343 0.0000 51786.7345 -108543.0456 297.6191 -160329.7801 -108187.4991 298.8514 14.8966 35.8811 765397.4349 21.9108 21.9784 PRESSURE: 426720 -10.7925 -178.586 24.9661 -198.901 71.0803 68.5425 12.5231 47.4771 -303.342 GPRESSURE: 426720 40.0042 -127.254 -86.1835 -199.407 76.0231 27.1258 28.7716 58.6526 -247.829 PRESSAVG: 426720 50.8998 -4.14521 -45.3164 18.8736 -134.981 34.8467 -32.1601 30.218 -56.6168 GPRESSAVG: 426720 53.152 -2.85847 -54.8263 21.0613 -133.697 34.4461 -26.0087 44.2711 -58.7676 TIMING: 426720 CPU: 1359.68, 0.00308939/step Wall: 1359.68, 0.00308939/step, 0.0628862 hours remaining, 238.023438 MB of memory in use. ENERGY: 426720 3985.8210 20239.8810 14616.5971 253.5746 -202943.6600 2983.6101 110.4092 0.0000 52249.8826 -108503.8844 300.2808 -160753.7669 -108144.8380 298.9365 -81.0180 -43.9339 764865.9905 -46.8992 -46.4376 PRESSURE: 426760 209.207 -150.449 22.6715 -204.989 312.196 3.32246 28.4128 19.5061 68.7439 GPRESSURE: 426760 231.603 -149.161 53.5351 -170.786 346.241 59.4351 50.7586 -2.61589 63.0062 PRESSAVG: 426760 -72.0567 -63.4769 36.09 -113.359 -23.5779 43.8728 26.0423 27.0929 -30.1989 GPRESSAVG: 426760 -73.873 -65.3952 46.0111 -118.722 -18.23 40.4785 28.3636 16.9055 -34.8758 TIMING: 426760 CPU: 1359.8, 0.00310182/step Wall: 1359.8, 0.00310182/step, 0.0631049 hours remaining, 238.023438 MB of memory in use. ENERGY: 426760 4001.0147 20461.7807 14617.8025 254.8947 -203118.8334 3304.4147 118.1895 0.0000 51972.7184 -108388.0183 298.6879 -160360.7368 -108033.1832 299.2001 196.7156 213.6165 763706.6798 -41.9445 -42.3263 PRESSURE: 426800 -42.5788 116.466 -72.2873 67.9142 114.702 -56.8015 -11.6182 16.0371 -55.4255 GPRESSURE: 426800 -94.0592 -16.4163 -135.539 173.017 114.264 -13.4849 35.5527 1.09009 92.385 PRESSAVG: 426800 -43.1531 54.9356 78.2909 2.40124 17.1093 -73.6402 103.447 -16.2271 41.603 GPRESSAVG: 426800 -44.6571 51.6455 81.0626 7.45348 11.7486 -70.3116 103.297 -23.2828 47.8589 TIMING: 426800 CPU: 1359.92, 0.00311581/step Wall: 1359.92, 0.0031158/step, 0.0633547 hours remaining, 238.023438 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: 426800 4046.1771 20347.3956 14630.5214 253.7285 -203200.6908 3198.6565 111.3290 0.0000 52210.1469 -108402.7358 300.0524 -160612.8827 -108043.6727 299.7086 5.5660 37.5299 763612.7567 5.1864 4.9835 PRESSURE: 426840 -312.151 101.075 -16.8243 55.0587 276.059 6.15096 41.453 106.779 -293.526 GPRESSURE: 426840 -198.734 82.2252 31.1686 -10.6565 200.421 66.0032 227.005 164.694 -272.301 PRESSAVG: 426840 -16.3862 22.5087 16.6546 -28.9172 61.1019 -92.0877 79.6133 -1.70866 -23.0088 GPRESSAVG: 426840 -13.1125 14.869 9.08964 -23.1366 64.2145 -94.8176 84.3555 8.73444 -29.8561 TIMING: 426840 CPU: 1360.05, 0.00309324/step Wall: 1360.05, 0.00309324/step, 0.0628616 hours remaining, 238.023438 MB of memory in use. ENERGY: 426840 3964.3618 20245.2767 14649.5757 239.2366 -202900.5533 2871.5988 116.0762 0.0000 52411.6967 -108402.7308 301.2107 -160814.4275 -108030.7169 300.0601 -109.8728 -90.2046 764263.7356 7.2356 7.0820 PRESSURE: 426880 179.614 220.94 201.689 262.738 237.905 -362.184 228.289 -333.78 118.437 GPRESSURE: 426880 201.854 130.99 189.827 247.032 309.435 -443.658 230.379 -306.469 118.461 PRESSAVG: 426880 -13.7932 -9.14002 157.236 -14.021 92.1402 -120.679 211.645 -57.6855 -16.9853 GPRESSAVG: 426880 -12.8044 -2.85364 158.766 -21.45 89.7746 -116.133 211.277 -57.2101 -16.5475 TIMING: 426880 CPU: 1360.17, 0.00311051/step Wall: 1360.17, 0.00311051/step, 0.0631779 hours remaining, 238.023438 MB of memory in use. ENERGY: 426880 4105.1425 20284.6158 14659.7038 237.6810 -203152.8818 3265.8164 111.9752 0.0000 52090.2463 -108397.7009 299.3634 -160487.9472 -108037.8661 299.2869 178.6521 209.9167 764101.1228 20.4539 20.1409 PRESSURE: 426920 -157.647 -32.373 -18.288 18.3324 65.8771 159.882 -67.2662 146.297 664.655 GPRESSURE: 426920 -67.322 -41.2724 16.4318 118.677 25.2872 156.155 -19.8601 13.47 695.137 PRESSAVG: 426920 -57.5032 22.0425 38.5059 75.0902 80.7079 -13.5978 30.3306 -18.7056 60.8525 GPRESSAVG: 426920 -65.5504 22.8075 39.2634 82.559 86.6678 -18.9741 31.9179 -29.1587 63.0353 TIMING: 426920 CPU: 1360.3, 0.00308544/step Wall: 1360.3, 0.00308544/step, 0.0626344 hours remaining, 238.023438 MB of memory in use. ENERGY: 426920 4037.1994 20329.8585 14618.0731 242.9830 -202846.2317 2983.0394 107.0221 0.0000 52139.6924 -108388.3637 299.6475 -160528.0561 -108020.7645 298.8469 190.9618 217.7007 765305.7257 28.0191 28.0509 PRESSURE: 426960 350.41 -160.738 186.075 -114.153 273.183 -122.526 113.21 -109.995 -6.53477 GPRESSURE: 426960 373.827 -204.505 130.513 -25.6639 268.699 -132.39 58.7727 -120.673 53.458 PRESSAVG: 426960 97.0823 7.34811 64.0975 54.5726 -29.639 -58.5069 -5.91418 -55.2055 -24.5946 GPRESSAVG: 426960 106.242 -0.933036 61.0244 53.1651 -37.8389 -56.4677 -8.35826 -43.8995 -25.4002 TIMING: 426960 CPU: 1360.42, 0.00310258/step Wall: 1360.42, 0.00310258/step, 0.0629478 hours remaining, 238.023438 MB of memory in use. ENERGY: 426960 3877.4094 20421.8560 14690.6002 238.5411 -202803.5398 2983.0951 117.6514 0.0000 52157.9862 -108316.4004 299.7527 -160474.3866 -107949.3363 299.1711 205.6861 231.9948 764793.2142 14.2829 14.3343 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 17.4671 -41.9804 167.822 -20.8485 265.587 -142.103 63.1566 -133.73 238.284 GPRESSURE: 427000 62.4668 -15.9488 269.661 45.2788 336.564 -55.1042 87.4859 -107.384 198.178 PRESSAVG: 427000 -98.9191 36.3622 63.6785 74.7214 -1.24601 -105.719 -32.7472 -92.8421 18.4888 GPRESSAVG: 427000 -110.034 39.4934 59.2183 80.7004 7.24863 -114.435 -40.1776 -93.8253 20.895 TIMING: 427000 CPU: 1360.62, 0.00486215/step Wall: 1360.62, 0.00486214/step, 0.0985935 hours remaining, 238.023438 MB of memory in use. ENERGY: 427000 4054.2645 20536.1676 14624.8818 238.1625 -202769.7281 2780.0344 113.1911 0.0000 52155.5218 -108267.5043 299.7385 -160423.0261 -107907.1332 299.1142 173.7795 199.0695 765139.5263 -27.2254 -27.2968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 427000 PRESSURE: 427040 -30.6927 232.539 161.641 194.637 -6.08288 -6.26961 131.43 -60.1536 70.4068 GPRESSURE: 427040 48.1764 3.06543 38.6444 183.146 -24.6655 -133.553 233.867 -145.456 81.1486 PRESSAVG: 427040 -15.3081 25.5659 211.837 9.2721 9.34946 25.6539 146.271 9.06625 46.3441 GPRESSAVG: 427040 -2.01743 33.391 216.209 -3.97249 -0.839431 35.1512 154.071 1.8396 41.4056 TIMING: 427040 CPU: 1360.75, 0.0033734/step Wall: 1360.75, 0.0033734/step, 0.0683676 hours remaining, 238.023438 MB of memory in use. ENERGY: 427040 4063.3386 20505.8408 14612.6698 241.9386 -203111.4846 3165.7370 113.1027 0.0000 52229.1215 -108179.7356 300.1615 -160408.8571 -107818.3627 299.8212 11.2104 34.8865 764026.4082 13.4618 12.8496 PRESSURE: 427080 -27.0495 -77.2039 -16.5701 -50.6652 55.8117 21.2752 -22.7858 -111.305 186.035 GPRESSURE: 427080 -6.55867 -39.8818 54.7561 23.6822 52.3705 35.1648 50.7572 -126.047 258.116 PRESSAVG: 427080 -126.805 49.8265 105.029 49.6334 5.95961 81.653 79.6657 -15.0954 73.4987 GPRESSAVG: 427080 -136.039 40.111 100.282 58.8858 8.90974 80.4581 74.0544 -10.378 78.8122 TIMING: 427080 CPU: 1360.88, 0.00314934/step Wall: 1360.88, 0.00314934/step, 0.0637916 hours remaining, 238.023438 MB of memory in use. ENERGY: 427080 3993.7301 20454.0399 14620.9338 251.8825 -203187.2337 3043.6452 126.1730 0.0000 52534.2782 -108162.5509 301.9152 -160696.8291 -107789.7935 300.0864 71.5992 101.3093 764270.5959 -15.7821 -16.1056 PRESSURE: 427120 -243.716 -58.1735 40.7075 -39.7277 58.2845 192.523 79.719 94.2658 81.1334 GPRESSURE: 427120 -159.465 -183.918 108.08 -68.8884 117.521 143.578 74.0833 12.8266 10.7981 PRESSAVG: 427120 -26.7935 7.15047 64.7497 25.2632 41.9514 195.058 96.6423 61.6681 -40.5069 GPRESSAVG: 427120 -20.3961 15.1008 73.6014 20.731 37.2955 185.638 97.8608 53.4881 -41.9778 TIMING: 427120 CPU: 1361, 0.00311699/step Wall: 1361, 0.00311699/step, 0.0631017 hours remaining, 238.023438 MB of memory in use. ENERGY: 427120 4039.9010 20376.7283 14695.7158 245.0803 -202977.4705 3016.3189 127.9786 0.0000 52246.4074 -108229.3402 300.2608 -160475.7476 -107866.4875 299.9487 -34.7661 -10.3821 764851.6177 -8.4496 -8.3595 PRESSURE: 427160 342.529 -130.247 -4.97171 -60.8496 559.49 -195.259 -77.3954 -218.869 -87.23 GPRESSURE: 427160 323.271 -42.2734 -112.098 115.219 573.707 -230.266 23.6971 -144.174 2.13916 PRESSAVG: 427160 -17.3084 -20.2455 -5.89781 30.8705 -2.24735 -21.9336 -28.9528 -79.3924 -20.0752 GPRESSAVG: 427160 -31.3994 -23.2655 -7.6142 35.1144 10.1258 -20.0866 -32.5147 -67.138 -18.0814 TIMING: 427160 CPU: 1361.12, 0.00310605/step Wall: 1361.12, 0.00310606/step, 0.0628459 hours remaining, 238.023438 MB of memory in use. ENERGY: 427160 4001.9963 20440.4253 14628.9780 252.0839 -202885.1037 3100.6266 119.6485 0.0000 52062.9108 -108278.4343 299.2063 -160341.3451 -107919.7608 299.5677 271.5966 299.7059 764310.5529 -13.2103 -13.1183 PRESSURE: 427200 6.23233 180.969 -51.7029 230.708 272.034 -119.759 -56.6625 -99.645 240.548 GPRESSURE: 427200 131.659 73.7519 0.379729 141.671 215.143 -121.682 11.2925 -108.614 252.135 PRESSAVG: 427200 44.2381 0.388797 52.8677 57.7199 -9.68881 36.2563 6.07923 33.7488 20.7476 GPRESSAVG: 427200 54.9098 3.58711 51.8248 54.307 -15.4495 42.7994 5.62145 30.6901 15.9287 TIMING: 427200 CPU: 1361.25, 0.00311969/step Wall: 1361.25, 0.00311969/step, 0.063087 hours remaining, 238.023438 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: 427200 4041.0792 20451.9549 14663.8363 261.3572 -203073.9751 3027.6914 113.1852 0.0000 52242.2323 -108272.6386 300.2368 -160514.8709 -107908.1557 300.0706 172.9384 199.6457 764027.3312 18.4323 18.4630 PRESSURE: 427240 279.536 -263.532 266.668 -233.497 -257.869 -230.746 296.232 -153.319 526.374 GPRESSURE: 427240 203.861 -254.237 254.362 -132.548 -90.5053 -233.479 250.483 -65.9698 525.57 PRESSAVG: 427240 5.81895 -65.1016 52.1441 -23.5313 -28.5179 -64.1173 73.8709 -15.356 -6.15719 GPRESSAVG: 427240 0.51041 -68.839 58.7561 -16.9967 -28.8148 -61.4658 76.1485 -20.6011 -1.28095 TIMING: 427240 CPU: 1361.37, 0.00310433/step Wall: 1361.37, 0.00310433/step, 0.0627419 hours remaining, 238.023438 MB of memory in use. ENERGY: 427240 4002.0668 20403.1991 14629.8339 258.3329 -202927.2531 2977.6918 103.6447 0.0000 52115.9963 -108436.4876 299.5113 -160552.4839 -108078.3117 299.8336 182.6803 212.9753 764296.7097 -9.6187 -9.8618 PRESSURE: 427280 -472.895 28.3343 68.5644 84.2422 -112.683 96.8194 168.101 202.217 381.022 GPRESSURE: 427280 -349.168 101.42 219.166 -0.624457 -93.5878 161.974 -45.4985 83.7376 305.832 PRESSAVG: 427280 -26.591 -55.5047 -41.1996 -22.2116 86.2487 -42.5209 18.1694 56.4497 102.539 GPRESSAVG: 427280 -24.8312 -49.0299 -53.3356 -25.6885 85.4562 -45.5857 13.6658 60.8818 101.751 TIMING: 427280 CPU: 1361.5, 0.00310815/step Wall: 1361.5, 0.00310814/step, 0.0627845 hours remaining, 238.023438 MB of memory in use. ENERGY: 427280 4015.4790 20541.4853 14599.8181 235.8683 -202989.4686 2976.8018 122.3317 0.0000 52051.0992 -108446.5852 299.1384 -160497.6844 -108083.0891 299.4233 -68.1855 -45.6412 765402.2784 54.0655 54.1253 PRESSURE: 427320 19.6908 -326.682 -38.5579 -276.213 219.987 -184.105 15.4114 -122.642 -400.071 GPRESSURE: 427320 -72.9515 -175.472 -24.1987 -160.699 287.795 -233.523 88.1069 41.9082 -282.34 PRESSAVG: 427320 -3.41459 -25.8639 -60.0336 30.3456 21.6557 -55.0465 29.4642 31.0001 -18.3384 GPRESSAVG: 427320 -4.65793 -26.846 -56.1481 20.8016 22.788 -49.9954 39.2023 33.5907 -16.6183 TIMING: 427320 CPU: 1361.62, 0.00309229/step Wall: 1361.62, 0.0030923/step, 0.06243 hours remaining, 238.023438 MB of memory in use. ENERGY: 427320 4099.1616 20549.1128 14543.1721 234.2769 -203105.3650 2956.8599 123.4841 0.0000 52048.1290 -108551.1686 299.1213 -160599.2976 -108191.1464 299.3833 -53.4644 -22.4986 765049.5794 -0.0324 0.5039 PRESSURE: 427360 -213.314 123.761 -285.695 138.715 118.806 100.482 -268.504 63.4516 467.644 GPRESSURE: 427360 -104.029 149.796 -170.786 74.6697 82.716 91.9447 -221.688 -14.0946 476.926 PRESSAVG: 427360 -32.8125 141.313 -8.31715 179.843 53.3834 -49.4404 17.1831 -30.8357 98.9011 GPRESSAVG: 427360 -31.8904 135.385 -10.2716 193.965 58.1408 -50.021 18.523 -34.9683 93.7706 TIMING: 427360 CPU: 1361.75, 0.00310367/step Wall: 1361.75, 0.00310367/step, 0.0626251 hours remaining, 238.023438 MB of memory in use. ENERGY: 427360 3957.1033 20566.3147 14595.9368 244.3526 -202780.1391 2831.2155 120.3621 0.0000 51869.1277 -108595.7264 298.0926 -160464.8542 -108241.8194 298.9239 124.3786 151.8708 764243.9168 39.8240 40.0070 PRESSURE: 427400 103.373 114.359 29.0168 64.3564 452.913 110.056 75.8396 22.4479 424.711 GPRESSURE: 427400 127.717 117.532 123.992 -26.7294 461.46 145.504 21.5928 44.5202 481.031 PRESSAVG: 427400 -150.376 99.5798 -95.1528 78.4267 76.0041 84.8999 -64.0525 11.6346 -53.3623 GPRESSAVG: 427400 -154.004 94.2264 -83.4515 76.0275 71.1903 83.4687 -70.0099 13.482 -47.45 TIMING: 427400 CPU: 1361.87, 0.00311939/step Wall: 1361.87, 0.0031194/step, 0.0629078 hours remaining, 238.023438 MB of memory in use. ENERGY: 427400 3866.9181 20393.4665 14554.6588 243.9587 -202898.0727 2901.7487 115.8504 0.0000 52191.9784 -108629.4931 299.9480 -160821.4715 -108258.7104 298.5289 326.9992 356.7360 764242.1398 -42.5780 -43.4214 PRESSURE: 427440 17.0389 22.7171 -324.986 -44.0216 -158.906 -59.7305 -239.005 -61.8563 -359.337 GPRESSURE: 427440 -3.20835 147.934 -328.318 41.9205 -29.139 6.11528 -237.291 -168.808 -390.091 PRESSAVG: 427440 -135.631 117.198 -150.2 51.0777 159.275 19.1015 -79.9457 -24.4685 89.7518 GPRESSAVG: 427440 -129.271 128.148 -158.583 46.4671 156.753 16.661 -86.9489 -22.7797 85.0106 TIMING: 427440 CPU: 1361.99, 0.00309866/step Wall: 1361.99, 0.00309866/step, 0.0624552 hours remaining, 238.023438 MB of memory in use. ENERGY: 427440 4076.1623 20411.2978 14552.4084 246.5420 -203434.8229 3093.5242 123.6439 0.0000 52171.8746 -108759.3697 299.8325 -160931.2443 -108397.7150 298.9638 -167.0680 -140.8127 764798.2308 37.7985 37.4976 PRESSURE: 427480 -279.67 98.9282 -210.26 52.9237 203.348 -6.82763 -91.6177 -38.7157 77.6788 GPRESSURE: 427480 -174.341 17.6424 -211.029 78.9172 111.645 -17.0234 65.1411 -56.4027 140.236 PRESSAVG: 427480 -91.8543 48.955 -49.6068 -7.77347 117.36 13.8418 66.0196 -2.90644 -8.97245 GPRESSAVG: 427480 -91.6148 46.2579 -42.131 -12.8597 115.267 17.7649 76.1883 0.366795 -5.32406 TIMING: 427480 CPU: 1362.12, 0.0031206/step Wall: 1362.12, 0.0031206/step, 0.0628628 hours remaining, 238.023438 MB of memory in use. ENERGY: 427480 4036.7696 20335.0435 14603.0117 250.1496 -203366.0414 3067.7397 116.6407 0.0000 52123.3448 -108833.3417 299.5536 -160956.6865 -108483.4146 299.9228 0.4525 25.8464 765250.0906 5.5111 6.1093 PRESSURE: 427520 -65.7452 -25.6809 27.2803 -24.2844 258.742 -244.797 100.279 -276.238 41.0401 GPRESSURE: 427520 46.9359 -39.2887 13.4506 -84.425 240.23 -201.594 51.1654 -264.179 25.8618 PRESSAVG: 427520 -7.44818 -51.6168 5.71211 -72.9257 17.6989 83.1608 101.769 41.5737 2.48922 GPRESSAVG: 427520 -9.62607 -58.4149 -5.92799 -66.5644 24.7724 77.6916 102.457 40.4406 -3.06922 TIMING: 427520 CPU: 1362.24, 0.00311217/step Wall: 1362.24, 0.00311217/step, 0.0626583 hours remaining, 238.023438 MB of memory in use. ENERGY: 427520 4003.7041 20297.7246 14619.1658 260.0470 -203265.9601 3024.1760 106.3779 0.0000 52056.0220 -108898.7427 299.1667 -160954.7647 -108531.3298 298.5531 78.0122 104.3427 764775.4989 4.2466 4.0257 PRESSURE: 427560 252.177 -57.8536 -86.7348 -26.6939 162.771 -30.2517 -7.51996 -39.4824 -7.60035 GPRESSURE: 427560 257.972 -22.648 -13.1181 -42.1634 139.616 -42.8323 113.029 -92.6061 97.1392 PRESSAVG: 427560 5.21639 -68.5313 -37.5211 -50.3481 -77.2374 -93.7061 34.6361 -114.243 4.36091 GPRESSAVG: 427560 6.11757 -71.3144 -31.1681 -54.4913 -81.8007 -96.1736 36.2209 -118.299 8.88557 TIMING: 427560 CPU: 1362.37, 0.00312136/step Wall: 1362.37, 0.00312135/step, 0.0628086 hours remaining, 238.023438 MB of memory in use. ENERGY: 427560 4021.6874 20443.7843 14601.9928 274.4224 -203458.8265 3377.5595 101.3157 0.0000 51715.1201 -108922.9444 297.2075 -160638.0645 -108569.9239 298.1723 135.7824 164.9094 764045.0679 -22.5534 -22.2658 PRESSURE: 427600 363.907 -183.548 -118.445 -112.118 -35.5964 -285.133 -114.89 -261.256 -91.1484 GPRESSURE: 427600 379.051 -112.106 -163.463 -67.0472 5.20493 -277.091 -271.771 -237.418 -71.2845 PRESSAVG: 427600 172.285 -99.6391 -18.7112 -48.1782 -24.3643 -18.0203 39.6035 -11.4279 -13.6581 GPRESSAVG: 427600 164.789 -83.2689 -18.5536 -45.7275 -19.6035 -17.795 19.6272 -0.192647 -13.6864 TIMING: 427600 CPU: 1362.49, 0.00311056/step Wall: 1362.49, 0.00311057/step, 0.062557 hours remaining, 238.023438 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: 427600 4054.8936 20611.7214 14616.3555 242.8521 -203349.6747 2974.2575 109.9037 0.0000 51808.6569 -108931.0340 297.7451 -160739.6909 -108580.3698 298.9258 79.0541 104.3238 763713.7223 44.7542 43.8330 PRESSURE: 427640 421.943 -79.3316 -33.8282 -52.5965 246.151 145.645 -44.4675 172.77 -108.378 GPRESSURE: 427640 397.507 -75.9276 52.6993 -49.1008 351.815 92.1009 21.2976 138.237 -101.899 PRESSAVG: 427640 45.7096 -84.5985 54.9017 -27.2623 -120.679 -54.6191 42.9423 -40.8582 22.7424 GPRESSAVG: 427640 50.54 -88.326 54.7697 -28.0714 -117.065 -48.204 52.8086 -51.6937 14.6549 TIMING: 427640 CPU: 1362.62, 0.00310757/step Wall: 1362.62, 0.00310757/step, 0.0624622 hours remaining, 238.023438 MB of memory in use. ENERGY: 427640 3948.5275 20510.5780 14649.8964 267.4562 -202965.4280 2796.2451 99.1891 0.0000 51799.8796 -108893.6562 297.6946 -160693.5358 -108524.7567 298.8697 186.5717 215.8076 764429.9928 -17.4090 -17.2899 PRESSURE: 427680 -24.0131 179.15 52.4429 150.294 77.8836 4.29275 59.7193 74.0964 33.9007 GPRESSURE: 427680 88.9745 127.349 142.128 170.991 83.7741 -46.7546 11.8418 -11.3195 10.9626 PRESSAVG: 427680 -55.8751 98.7675 -65.3168 98.1448 58.7276 7.18708 -77.5437 58.3304 2.75147 GPRESSAVG: 427680 -53.7441 91.9427 -65.6334 102.648 49.3238 2.57834 -67.0854 52.4557 10.6333 TIMING: 427680 CPU: 1362.74, 0.00313024/step Wall: 1362.74, 0.00313024/step, 0.0628831 hours remaining, 238.023438 MB of memory in use. ENERGY: 427680 4030.5951 20491.8420 14627.1673 248.1065 -203635.7754 3232.7946 110.7982 0.0000 52006.5816 -108887.8901 298.8825 -160894.4717 -108529.9269 298.9623 29.2571 61.2371 763483.5449 1.8680 2.0710 PRESSURE: 427720 -90.2444 19.6314 20.2947 -97.113 -243.534 -32.9312 106.842 5.55577 -39.4078 GPRESSURE: 427720 -109.397 67.1134 91.1071 -92.2736 -201.041 30.7367 -4.73678 -83.1717 9.25415 PRESSAVG: 427720 -61.0557 48.6942 -33.9231 -24.3265 18.344 -63.6234 10.6581 -20.0021 20.3141 GPRESSAVG: 427720 -67.4727 60.2208 -38.6607 -27.4691 26.0389 -56.986 6.54601 -13.1273 20.1381 TIMING: 427720 CPU: 1362.87, 0.00310719/step Wall: 1362.87, 0.00310719/step, 0.0623855 hours remaining, 238.023438 MB of memory in use. ENERGY: 427720 3927.8760 20426.6801 14633.6444 263.9806 -202979.5355 2705.1671 111.7045 0.0000 52006.5765 -108903.9062 298.8825 -160910.4826 -108538.1428 298.9535 -124.3955 -100.3946 765350.0728 -7.4659 -7.0986 PRESSURE: 427760 -323.932 -30.8793 -45.5809 -168.459 -273.254 14.7975 23.4966 25.7474 2.93133 GPRESSURE: 427760 -274.845 -121.333 -86.6121 -145.252 -248.297 -21.0875 -76.5133 161.091 27.6746 PRESSAVG: 427760 50.2209 45.97 -62.1201 -91.292 3.69058 34.4267 32.0633 72.6589 -11.481 GPRESSAVG: 427760 55.9119 38.6068 -50.2227 -92.3843 0.261394 19.6329 22.3236 75.9209 -11.9272 TIMING: 427760 CPU: 1362.99, 0.00311432/step Wall: 1362.99, 0.00311432/step, 0.062494 hours remaining, 238.023438 MB of memory in use. ENERGY: 427760 4028.1564 20324.9614 14671.9286 238.8501 -203349.0321 3116.7073 106.4973 0.0000 52048.4272 -108813.5038 299.1230 -160861.9310 -108449.2767 298.4285 -198.0850 -165.1557 764726.6831 14.1435 14.7487 PRESSURE: 427800 179.002 112.64 -261.338 55.6365 381.041 73.4063 -229.459 74.3862 -50.2417 GPRESSURE: 427800 155.409 132.871 -292.67 -117.033 395.03 78.7192 -218.752 103.078 17.2952 PRESSAVG: 427800 -43.6042 135.651 -72.6507 33.1122 41.1612 -48.7696 -33.0864 -53.3685 -7.48239 GPRESSAVG: 427800 -42.337 141.589 -81.8498 34.7837 39.0543 -44.2802 -35.1849 -49.9745 -7.46011 TIMING: 427800 CPU: 1363.12, 0.00315209/step Wall: 1363.12, 0.0031521/step, 0.0632171 hours remaining, 238.023438 MB of memory in use. ENERGY: 427800 4052.0598 20408.0781 14745.1460 260.0064 -203825.4692 3444.1610 104.8556 0.0000 52052.0003 -108759.1620 299.1436 -160811.1623 -108404.5108 298.9921 169.9337 189.2447 762600.2089 -3.3085 -3.5809 PRESSURE: 427840 -2.8672 18.3452 37.1547 16.9138 132.847 -77.7923 74.6686 -132.715 188.987 GPRESSURE: 427840 49.538 62.514 28.1393 37.5573 168.227 -58.9192 219.017 -177.022 203.051 PRESSAVG: 427840 30.198 25.4126 -61.4573 -1.64394 -73.0975 40.5661 -30.1965 16.8428 -21.0097 GPRESSAVG: 427840 30.8312 17.7661 -67.1223 -0.799658 -70.1882 49.7302 -13.2199 10.9499 -23.5043 TIMING: 427840 CPU: 1363.24, 0.00316556/step Wall: 1363.24, 0.00316556/step, 0.0634518 hours remaining, 238.023438 MB of memory in use. ENERGY: 427840 3975.6608 20332.6180 14723.6891 242.5266 -203299.0287 3101.3466 114.8537 0.0000 52031.5736 -108776.7601 299.0262 -160808.3337 -108409.0866 299.1187 106.3221 140.2720 763954.5114 -21.3031 -20.9538 PRESSURE: 427880 3.07272 38.7269 -209.57 108.042 -127.722 82.6713 -161.073 24.3411 -483.723 GPRESSURE: 427880 38.9276 20.5549 -232.499 100.598 -84.8622 9.88908 -206.724 65.0226 -493.652 PRESSAVG: 427880 4.03183 5.13897 -120.163 43.8473 -25.352 115.372 -77.5511 51.5614 -44.4341 GPRESSAVG: 427880 5.57681 -2.32429 -109.295 55.5888 -26.6526 114.965 -82.5314 55.759 -44.3512 TIMING: 427880 CPU: 1363.37, 0.00309856/step Wall: 1363.37, 0.00309856/step, 0.0620745 hours remaining, 238.023438 MB of memory in use. ENERGY: 427880 3915.2406 20420.4143 14718.0416 253.5079 -203202.0930 2949.0012 107.2666 0.0000 52076.3711 -108762.2497 299.2836 -160838.6208 -108404.3169 299.0060 -202.7907 -179.8623 763531.1668 -21.9181 -21.8090 PRESSURE: 427920 -303.499 147.318 -198.482 247.222 -500.951 105.438 -74.5704 -9.9434 166.385 GPRESSURE: 427920 -276.892 207.376 -177.36 166.177 -458.321 89.8099 11.8888 78.8127 169.255 PRESSAVG: 427920 63.1353 30.2027 -171.491 116.337 12.3237 78.5427 -78.4436 -8.73041 -53.0015 GPRESSAVG: 427920 61.3328 37.016 -168.59 105.558 8.48792 77.2915 -83.5479 -14.3004 -49.759 TIMING: 427920 CPU: 1363.49, 0.00309606/step Wall: 1363.49, 0.00309606/step, 0.0619899 hours remaining, 238.023438 MB of memory in use. ENERGY: 427920 3977.6802 20351.4575 14699.5709 253.1868 -202944.3858 2824.7201 106.8538 0.0000 51961.3128 -108769.6037 298.6224 -160730.9165 -108404.9528 298.5295 -212.6883 -188.6524 763487.3739 7.4858 6.6872 PRESSURE: 427960 -337.108 -205.867 -229.612 -89.9806 -221.963 51.7776 -163.29 -28.1923 -172.757 GPRESSURE: 427960 -245.485 -282.063 -145.204 -39.8146 -269.724 -9.87714 -80.9059 132.25 -160.579 PRESSAVG: 427960 46.282 -34.5828 -31.5932 78.7658 -64.1873 81.2944 53.8268 -11.2077 -11.7472 GPRESSAVG: 427960 44.9569 -32.562 -45.9756 77.2235 -61.8032 82.6568 66.5091 -10.2444 -13.2761 TIMING: 427960 CPU: 1363.62, 0.00311259/step Wall: 1363.62, 0.00311259/step, 0.0622864 hours remaining, 238.023438 MB of memory in use. ENERGY: 427960 3991.6722 20463.3345 14558.0304 239.4842 -202765.0554 2772.1645 116.2287 0.0000 51903.2260 -108720.9149 298.2886 -160624.1408 -108351.4631 298.5830 -243.9426 -225.2626 763547.8143 -9.8842 -10.0408 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 73.0958 -80.0242 -13.4967 42.8434 -82.0833 -148.193 5.37499 -147.923 -99.9028 GPRESSURE: 428000 107.432 -7.31746 -82.1393 99.5642 -66.041 -147.18 66.2913 -133.483 -59.3931 PRESSAVG: 428000 104.022 -106.931 -86.1729 7.9048 -55.2481 80.8251 -42.252 34.6918 -18.671 GPRESSAVG: 428000 102.142 -106.076 -83.5367 3.85668 -51.8189 77.7651 -46.1426 35.0309 -19.0872 TIMING: 428000 CPU: 1363.8, 0.00469104/step Wall: 1363.8, 0.00469104/step, 0.0938208 hours remaining, 238.023438 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: 428000 4002.1871 20500.2231 14645.2876 248.7321 -202985.6228 2687.0050 122.9546 0.0000 52103.7609 -108675.4724 299.4410 -160779.2333 -108322.6625 298.6941 -36.2967 -6.0009 764272.6065 10.0342 10.4121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 428000 PRESSURE: 428040 -76.9169 -126.53 -26.3462 -40.4804 -98.5093 78.9535 -88.6637 93.3784 362.493 GPRESSURE: 428040 -12.6366 -134.769 12.7022 2.78282 -43.7625 86.0013 -68.6611 171.704 320.341 PRESSAVG: 428040 -50.0546 -119.921 59.8277 -3.67581 -88.8575 80.1638 34.5925 95.6122 37.3385 GPRESSAVG: 428040 -44.0185 -117.909 61.5809 -7.26223 -92.4538 76.4163 30.1882 102.758 36.0657 TIMING: 428040 CPU: 1363.94, 0.00343539/step Wall: 1363.94, 0.00343539/step, 0.0686696 hours remaining, 238.023438 MB of memory in use. ENERGY: 428040 4030.5818 20392.1072 14617.8770 263.7481 -202771.6101 2740.7831 123.2995 0.0000 51943.1865 -108660.0269 298.5182 -160603.2134 -108296.1425 299.4719 62.3555 87.9807 764758.1590 -33.8579 -33.4688 PRESSURE: 428080 125.771 -189.911 107.965 -192.651 -254.587 48.0374 28.2976 69.853 517.71 GPRESSURE: 428080 182.945 -125.507 102.013 -96.1578 -292.008 -6.2154 89.8675 -16.7726 565.758 PRESSAVG: 428080 52.1238 10.4173 33.9656 52.6987 -73.1799 -40.0008 -47.4646 -21.5277 31.0306 GPRESSAVG: 428080 46.9189 11.2921 32.2108 59.9843 -72.3939 -31.6119 -52.4848 -29.1147 34.6391 TIMING: 428080 CPU: 1364.07, 0.00309172/step Wall: 1364.07, 0.00309173/step, 0.0617658 hours remaining, 238.023438 MB of memory in use. ENERGY: 428080 3991.7254 20555.7874 14613.6240 242.4647 -203001.8904 2791.9069 114.7536 0.0000 51948.8504 -108742.7780 298.5508 -160691.6284 -108391.3552 298.4486 129.6313 152.2314 763124.4148 3.3248 3.0547 PRESSURE: 428120 44.7803 234.728 -97.5861 142.157 234.369 -12.3027 -194.722 4.36152 28.9249 GPRESSURE: 428120 97.7207 216.176 -44.7127 191.163 254.321 -24.3571 -192.613 -37.4936 53.0554 PRESSAVG: 428120 56.9557 31.1978 132.774 -17.6057 -83.202 80.3823 50.4244 100.443 -17.8181 GPRESSAVG: 428120 52.2515 18.3532 135.358 -10.5416 -82.0381 76.1842 58.2256 101.113 -16.3657 TIMING: 428120 CPU: 1364.19, 0.00314306/step Wall: 1364.19, 0.00314306/step, 0.0627564 hours remaining, 238.023438 MB of memory in use. ENERGY: 428120 3980.4533 20373.7809 14611.5794 243.1873 -202827.5306 2828.5107 126.9879 0.0000 51936.8383 -108726.1928 298.4817 -160663.0311 -108359.7098 299.3685 102.6915 135.0326 763416.0927 -14.6881 -15.3841 PRESSURE: 428160 -293.254 147.293 141.408 48.4869 22.773 48.6127 -6.00764 1.11601 -85.8975 GPRESSURE: 428160 -339 149.905 82.1848 44.9648 25.6998 79.7391 -9.60206 -58.6407 29.229 PRESSAVG: 428160 -61.8986 119.535 58.9414 9.28037 120.031 -61.1504 -60.3101 -72.2851 15.2742 GPRESSAVG: 428160 -55.9761 128.625 58.7831 5.73662 113.639 -62.0722 -63.2126 -65.3007 16.1957 TIMING: 428160 CPU: 1364.32, 0.00315356/step Wall: 1364.32, 0.00315356/step, 0.0629311 hours remaining, 238.023438 MB of memory in use. ENERGY: 428160 3989.1939 20632.1945 14665.3572 246.7974 -203228.7291 2799.5168 120.3241 0.0000 51997.2737 -108778.0714 298.8290 -160775.3451 -108430.9084 298.8465 -118.7927 -94.6904 764054.2218 24.4689 24.6197 PRESSURE: 428200 -127.124 -6.11693 300.974 -96.3036 -194.707 42.6652 180.134 -66.2884 254.978 GPRESSURE: 428200 -116.513 81.414 239.052 -124.768 -129.215 23.5422 237.55 -143.706 266.879 PRESSAVG: 428200 -83.6055 93.8451 186.506 1.44434 -72.0248 44.8843 42.1158 -26.8078 3.06787 GPRESSAVG: 428200 -91.1554 102.916 187.932 -4.42868 -64.6655 42.8151 41.0596 -31.8104 3.1807 TIMING: 428200 CPU: 1364.44, 0.00312857/step Wall: 1364.44, 0.00312857/step, 0.0623975 hours remaining, 238.023438 MB of memory in use. ENERGY: 428200 3944.2801 20467.3074 14616.8092 243.1661 -203193.7306 3119.0967 110.1870 0.0000 51884.1236 -108808.7605 298.1788 -160692.8841 -108458.1027 298.1749 -22.2843 7.0504 765632.9553 -50.8542 -50.8801 PRESSURE: 428240 33.6679 258.66 230.216 220.136 -78.6983 92.7118 169.726 -76.2924 -121.02 GPRESSURE: 428240 139.828 149.159 265.452 178.099 -38.3884 23.1634 281.951 -170.297 -176.406 PRESSAVG: 428240 90.5075 78.5554 183.164 4.29191 -107.663 42.3653 90.4942 -97.2493 27.3746 GPRESSAVG: 428240 98.9364 77.174 177.512 -0.970966 -112.866 45.2806 89.7289 -93.8692 24.6516 TIMING: 428240 CPU: 1364.57, 0.0031693/step Wall: 1364.57, 0.0031693/step, 0.0631747 hours remaining, 238.023438 MB of memory in use. ENERGY: 428240 3916.8645 20299.1050 14614.2530 237.2214 -202835.2183 2984.3766 109.9000 0.0000 51760.5321 -108912.9658 297.4685 -160673.4979 -108541.3103 298.0239 -55.3500 -24.9886 765807.7686 3.4064 3.5741 PRESSURE: 428280 105.037 78.6193 169.651 59.657 -64.162 116.68 190.169 -65.2777 -126.343 GPRESSURE: 428280 108.443 91.4893 180.588 104.409 27.8437 95.6657 10.1421 -62.2981 -140.847 PRESSAVG: 428280 -39.1244 105.026 118.369 84.6562 102.548 94.498 105.288 -93.1545 -69.9185 GPRESSAVG: 428280 -43.461 93.6623 124.646 94.7813 103.423 94.6397 108.512 -98.8369 -66.9603 TIMING: 428280 CPU: 1364.69, 0.0031199/step Wall: 1364.69, 0.0031199/step, 0.0621553 hours remaining, 238.023438 MB of memory in use. ENERGY: 428280 3926.8590 20344.7899 14531.4260 245.9580 -203123.8214 3038.2938 120.0692 0.0000 51980.7281 -108935.6973 298.7340 -160916.4254 -108567.9345 297.9504 -28.4893 -1.5203 764609.3933 -2.1651 -2.3327 LDB: ============= START OF LOAD BALANCING ============== 1377.89 LDB: ============== END OF LOAD BALANCING =============== 1377.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1377.89 PRESSURE: 428320 184.256 180.329 -149.014 145.708 -3.02649 -148.147 -92.7073 -278.897 186.818 GPRESSURE: 428320 181.628 188.914 -71.9843 72.4704 103.115 -30.2247 -197.679 -280.004 170.66 PRESSAVG: 428320 16.2337 34.0384 27.8765 15.9961 22.9277 92.9819 65.3977 -71.6973 85.9705 GPRESSAVG: 428320 12.4004 42.1815 27.8717 14.4805 26.3137 95.3648 60.2331 -76.3644 86.1035 TIMING: 428320 CPU: 1364.82, 0.00318799/step Wall: 1364.82, 0.00318799/step, 0.0634764 hours remaining, 238.003906 MB of memory in use. ENERGY: 428320 3935.7895 20135.0623 14615.4285 245.2452 -202957.8878 2874.4871 112.0348 0.0000 52030.4893 -109009.3511 299.0199 -161039.8404 -108645.5840 298.2701 122.6823 151.8014 764420.5179 41.7106 41.6058 PRESSURE: 428360 -208.185 -54.2034 187.308 -49.6933 32.0574 -212.153 230.463 -154.745 -463.83 GPRESSURE: 428360 -190.968 -18.492 223.243 23.0875 -47.9495 -276.603 139.766 -110.118 -322.794 PRESSAVG: 428360 -14.6177 41.7504 -10.9265 16.3692 54.1245 -48.3754 47.8058 -89.1962 0.460643 GPRESSAVG: 428360 -12.1862 35.8117 -13.6286 19.3375 52.1811 -52.1036 50.4552 -75.6602 -0.476191 TIMING: 428360 CPU: 1364.95, 0.00310908/step Wall: 1364.95, 0.00310908/step, 0.0618706 hours remaining, 238.207031 MB of memory in use. ENERGY: 428360 4017.8494 20302.1545 14633.2083 255.7192 -202748.7698 2724.0581 103.5556 0.0000 51685.4010 -109026.8238 297.0367 -160712.2248 -108673.4178 297.7954 -213.3193 -187.2370 764435.2939 13.3225 13.1729 LDB: ============= START OF LOAD BALANCING ============== 1378.2 LDB: Largest compute 6994 load 0.029335 is 15.0% of average load 0.196144 LDB: Average compute 0.004379 is 2.2% of average load 0.196144 LDB: TIME 1378.21 LOAD: AVG 0.196144 MAX 0.214761 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.207 MB LDB: TIME 1378.21 LOAD: AVG 0.196144 MAX 0.214761 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.207 MB LDB: TIME 1378.21 LOAD: AVG 0.196144 MAX 0.214761 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.207 MB LDB: ============== END OF LOAD BALANCING =============== 1378.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1378.21 PRESSURE: 428400 146.368 223.366 -1.745 248.306 93.4996 -243.462 60.6554 -100.381 623.334 GPRESSURE: 428400 106.046 116.271 33.1581 161.384 182.326 -223.968 66.9513 27.1352 666.47 PRESSAVG: 428400 8.26493 -34.1072 26.7221 -17.4767 101.199 -190.605 67.9707 -72.922 -13.8438 GPRESSAVG: 428400 9.77414 -38.38 25.4718 -7.5052 96.2791 -186.354 66.1148 -73.5396 -11.4655 TIMING: 428400 CPU: 1365.08, 0.00340281/step Wall: 1365.08, 0.00340282/step, 0.0676782 hours remaining, 239.734375 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: 428400 3955.4384 20427.3348 14598.5771 260.5417 -203138.2934 3091.4073 115.0380 0.0000 51704.1523 -108985.8038 297.1445 -160689.9561 -108628.3445 297.3805 287.7341 318.2807 763675.5996 31.8734 31.5292 PRESSURE: 428440 213.765 161.585 174.556 187.074 179.265 -1.25891 236.353 140.143 -88.6102 GPRESSURE: 428440 262.28 189.714 69.3449 168.835 146.451 -122.208 222.125 181.878 -23.0876 PRESSAVG: 428440 0.341819 68.0193 -9.97118 98.9381 -46.9791 -45.6149 58.7479 103.866 -33.6593 GPRESSAVG: 428440 3.99303 76.1172 -9.12722 85.8259 -41.4029 -47.5547 58.6873 99.9597 -41.8411 TIMING: 428440 CPU: 1365.21, 0.00309263/step Wall: 1365.21, 0.00309263/step, 0.0614747 hours remaining, 239.937500 MB of memory in use. ENERGY: 428440 3960.6442 20430.9353 14601.3141 251.0873 -203337.2116 3173.5788 116.0479 0.0000 51826.7562 -108976.8477 297.8491 -160803.6039 -108619.1565 297.9138 101.4732 128.5480 763042.9282 -26.7655 -26.4170 PRESSURE: 428480 -440.808 8.99125 -78.0904 -3.55541 -283.086 -332.074 -18.012 -244.466 -91.4629 GPRESSURE: 428480 -480.769 55.6082 -190.334 35.6921 -166.897 -279.221 64.2138 -107.783 -84.5786 PRESSAVG: 428480 18.2395 -2.134 22.1872 -2.12716 -12.6279 -130.677 75.5018 -20.798 73.1897 GPRESSAVG: 428480 15.6787 -9.46295 21.7356 3.19534 -15.0902 -120.068 87.2197 -26.8516 75.7538 TIMING: 428480 CPU: 1365.33, 0.00312569/step Wall: 1365.33, 0.00312569/step, 0.062097 hours remaining, 239.937500 MB of memory in use. ENERGY: 428480 3980.9640 20430.8205 14585.1437 222.5043 -202988.0151 2852.8509 117.6398 0.0000 51636.2977 -109161.7941 296.7545 -160798.0918 -108794.7190 298.0708 -271.7858 -244.0815 763992.9448 26.2671 25.4474 PRESSURE: 428520 -264.995 -161.629 54.0082 -159.197 205.11 -161.739 79.8528 -161.743 74.2129 GPRESSURE: 428520 -117.346 -194.572 77.1045 -112.069 173.731 -132.167 110.381 -127.431 48.5817 PRESSAVG: 428520 -55.6437 112.474 37.4414 104.625 -37.5126 -122.436 77.6523 -80.2382 9.46224 GPRESSAVG: 428520 -57.1592 111.976 40.0821 95.258 -35.8954 -126.645 69.7159 -75.6808 10.3792 TIMING: 428520 CPU: 1365.46, 0.00311107/step Wall: 1365.46, 0.00311107/step, 0.0617719 hours remaining, 239.937500 MB of memory in use. ENERGY: 428520 3938.1984 20341.4046 14527.5371 255.5208 -203458.9371 3114.7848 115.0581 0.0000 51914.2143 -109252.2190 298.3517 -161166.4333 -108893.8582 298.1224 4.7758 34.9890 763577.9295 -27.8980 -27.5584 PRESSURE: 428560 -370.538 111.346 -107.47 99.7058 -157.798 -67.2358 -144.806 -171.976 -496.025 GPRESSURE: 428560 -351.007 143.633 -37.4633 41.6956 -138.64 27.0316 -120.605 -269.951 -457.365 PRESSAVG: 428560 -11.2938 25.4876 -37.938 18.5194 113.412 43.0085 -31.937 0.527217 -13.8075 GPRESSAVG: 428560 -14.3414 29.7922 -37.9337 29.8209 116.58 35.658 -37.3659 -3.94762 -14.9399 TIMING: 428560 CPU: 1365.58, 0.00312191/step Wall: 1365.58, 0.00312191/step, 0.0619526 hours remaining, 239.937500 MB of memory in use. ENERGY: 428560 4010.9913 20472.2586 14552.9201 232.3999 -203140.3878 2845.3247 118.6203 0.0000 51740.7634 -109167.1095 297.3549 -160907.8729 -108821.3482 297.9080 -341.4536 -315.6705 764692.2226 29.4370 29.0997 PRESSURE: 428600 -405.637 64.1508 106.24 53.4262 -348.812 -40.3045 61.3033 -199.529 -285.349 GPRESSURE: 428600 -350.863 -6.54774 95.5625 76.6595 -307.657 14.2023 201.272 -134.844 -292.501 PRESSAVG: 428600 69.1183 87.1408 26.9648 76.5619 26.9158 30.5225 -22.8045 -125.858 -0.734127 GPRESSAVG: 428600 68.4699 85.7828 26.8762 65.296 28.3026 41.396 -16.2133 -128.893 -0.705466 TIMING: 428600 CPU: 1365.7, 0.00311722/step Wall: 1365.7, 0.00311722/step, 0.0618249 hours remaining, 239.937500 MB of memory in use. ENERGY: 428600 3972.3498 20466.8793 14617.1177 231.2103 -202884.6006 2773.7519 120.2467 0.0000 51703.7922 -108999.2527 297.1424 -160703.0449 -108651.3587 297.8027 -346.5994 -317.0071 765912.5822 31.7666 32.0223 PRESSURE: 428640 304.131 -173.62 87.5299 -188.573 -133.374 27.9597 12.3961 -46.7639 2.1438 GPRESSURE: 428640 238.631 -71.6418 85.6869 -155.138 -42.7195 14.1197 19.084 -59.3978 35.8125 PRESSAVG: 428640 -56.0862 18.0945 18.5206 -7.25558 -23.4354 -150.658 -39.7731 -269.477 -51.0323 GPRESSAVG: 428640 -53.4391 16.7511 15.3149 0.51694 -31.5068 -155.625 -43.4936 -263.293 -49.183 TIMING: 428640 CPU: 1365.83, 0.00309967/step Wall: 1365.83, 0.00309967/step, 0.0614423 hours remaining, 239.937500 MB of memory in use. ENERGY: 428640 3969.3349 20446.9001 14589.0723 247.5753 -203036.7741 2789.3651 116.8615 0.0000 51922.9078 -108954.7572 298.4017 -160877.6650 -108594.8399 297.5433 57.6336 77.2413 765165.5945 -43.5180 -44.7096 PRESSURE: 428680 200.775 148.785 0.855188 189.32 174.165 13.9155 -10.9932 9.26262 171.398 GPRESSURE: 428680 204.942 74.4099 -18.7305 166.658 182.127 -9.40091 -29.0441 -84.6675 228.841 PRESSAVG: 428680 36.5066 -104.138 22.5598 -91.1029 127.083 -76.763 -22.4582 -94.4135 13.2903 GPRESSAVG: 428680 31.7516 -94.0801 28.7052 -88.076 134.94 -77.6301 -21.465 -97.8827 10.1861 TIMING: 428680 CPU: 1365.95, 0.00310526/step Wall: 1365.95, 0.00310526/step, 0.0615187 hours remaining, 240.007812 MB of memory in use. ENERGY: 428680 3914.0132 20540.9158 14565.8429 240.1664 -203157.9603 2985.7210 110.9273 0.0000 51823.1579 -108977.2157 297.8284 -160800.3737 -108615.7679 298.2210 182.1126 205.3035 764380.9182 58.9600 58.9592 PRESSURE: 428720 -169.245 156.396 166.879 236.759 -28.7079 -159.606 210.704 -160.447 -361.795 GPRESSURE: 428720 -136.882 187.238 102.546 151.355 43.9284 -181.142 173.396 -212.591 -394.763 PRESSAVG: 428720 -34.8767 79.1071 -8.49467 145.144 -29.7103 -73.7596 0.363338 -85.5296 71.7099 GPRESSAVG: 428720 -27.3808 75.2535 -3.46141 134.852 -36.5429 -74.3749 -5.03096 -85.1372 73.1375 TIMING: 428720 CPU: 1366.08, 0.00310493/step Wall: 1366.08, 0.00310492/step, 0.0614775 hours remaining, 240.007812 MB of memory in use. ENERGY: 428720 3983.2020 20484.4204 14655.1178 250.3114 -202968.8753 2824.2557 135.1118 0.0000 51790.9323 -108845.5238 297.6432 -160636.4562 -108480.4349 297.5462 -186.5825 -162.5720 764596.0961 2.3743 3.0712 PRESSURE: 428760 150.092 88.4976 -182.158 170.375 126.025 15.9086 -13.4351 12.184 72.4081 GPRESSURE: 428760 163.088 164.943 -162.133 115.701 196.377 9.10244 160.594 92.0425 62.1504 PRESSAVG: 428760 -12.9469 37.9882 -18.9458 120.454 104.816 51.3867 96.4166 60.6733 -16.3415 GPRESSAVG: 428760 -15.7687 29.76 -28.6325 121.715 107.648 48.1014 104.468 62.1786 -17.0844 TIMING: 428760 CPU: 1366.2, 0.00319313/step Wall: 1366.2, 0.00319313/step, 0.0631885 hours remaining, 240.007812 MB of memory in use. ENERGY: 428760 3942.9829 20350.1101 14591.7893 236.2026 -202890.2021 2920.4221 130.3006 0.0000 51890.9955 -108827.3991 298.2183 -160718.3945 -108477.9459 298.3995 116.1751 140.5384 763796.8833 25.1757 24.9316 PRESSURE: 428800 -100.645 54.862 5.16854 78.2839 -289.691 -142.724 208.415 -209.95 -312.637 GPRESSURE: 428800 -133.131 115.28 -56.8164 73.639 -242.422 -179.713 183.607 -193.175 -227.438 PRESSAVG: 428800 -134.978 33.6465 -116.985 86.5061 -0.0249007 -52.6849 81.7239 -109.32 -29.6057 GPRESSAVG: 428800 -126.807 37.2847 -114.199 83.755 -2.45546 -52.1225 81.5277 -106.855 -34.0395 TIMING: 428800 CPU: 1366.33, 0.00315379/step Wall: 1366.33, 0.00315379/step, 0.062375 hours remaining, 240.007812 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: 428800 3988.5067 20337.4925 14577.8645 262.7870 -202945.8476 2813.6774 123.7233 0.0000 52011.7194 -108830.0768 298.9121 -160841.7962 -108464.0650 298.5522 -234.3245 -200.9971 763725.3699 -54.8696 -54.4342 PRESSURE: 428840 1.0004 -3.93791 -36.9126 -17.0591 -339.199 -282.243 107.042 -305.874 109.249 GPRESSURE: 428840 15.8944 21.2936 -40.7683 -6.86994 -267.528 -177.71 117.921 -241.901 84.6913 PRESSAVG: 428840 31.9903 7.34425 -119.165 13.5377 28.5786 -100.947 68.8392 -137.59 -0.977908 GPRESSAVG: 428840 20.3804 5.75764 -118.936 17.7513 32.8911 -106.709 72.1963 -128.246 5.54806 TIMING: 428840 CPU: 1366.46, 0.00313928/step Wall: 1366.46, 0.00313928/step, 0.0620531 hours remaining, 240.007812 MB of memory in use. ENERGY: 428840 3924.9713 20314.4979 14566.5264 253.2064 -202737.4083 2797.0707 117.8438 0.0000 51943.6758 -108819.6158 298.5210 -160763.2916 -108454.3387 298.0337 -76.3164 -55.6475 764834.1864 19.8637 19.6065 PRESSURE: 428880 -48.524 -36.5292 47.3869 -41.1603 15.2749 -150.695 53.6598 -202.386 57.213 GPRESSURE: 428880 25.4999 12.1795 -30.6267 -69.9958 -6.99243 -180.894 159.57 -170.676 91.332 PRESSAVG: 428880 39.5224 102.995 -68.9948 91.5815 39.3012 -57.6636 1.44835 -87.8827 33.4612 GPRESSAVG: 428880 46.6435 103.031 -69.7695 100.982 39.5592 -45.2847 -10.5047 -104.018 28.3866 TIMING: 428880 CPU: 1366.58, 0.00312168/step Wall: 1366.58, 0.00312168/step, 0.0616706 hours remaining, 240.007812 MB of memory in use. ENERGY: 428880 3907.9133 20499.6634 14512.9708 247.0863 -203192.8499 2850.5029 116.8623 0.0000 52147.6267 -108910.2242 299.6931 -161057.8509 -108548.0976 298.0421 7.9879 36.6131 763509.8001 37.4283 38.1965 PRESSURE: 428920 -8.52872 158.859 107.626 132.241 -134.471 93.2983 -20.3829 62.7343 -261.375 GPRESSURE: 428920 -18.3631 237.074 107.302 43.5328 -82.2056 87.4046 -101.209 131.076 -231.639 PRESSAVG: 428920 -29.9716 91.7483 119.581 69.0853 -3.92632 -14.1458 51.385 -61.7812 22.1396 GPRESSAVG: 428920 -29.5824 94.1768 113.258 57.59 -9.43158 -21.5873 49.9137 -56.0997 25.7356 TIMING: 428920 CPU: 1366.71, 0.00312142/step Wall: 1366.71, 0.00312142/step, 0.0616308 hours remaining, 240.007812 MB of memory in use. ENERGY: 428920 3978.1649 20514.8422 14575.9430 257.2652 -203414.1073 3075.8035 118.1959 0.0000 51964.7601 -108929.1325 298.6422 -160893.8927 -108573.1380 298.8869 -134.7915 -110.7359 764256.9262 -3.9195 -4.4261 PRESSURE: 428960 -182.481 224.194 -6.75652 171.426 188.402 88.7958 -141.454 61.6437 132.958 GPRESSURE: 428960 -114.206 297.448 -29.8991 161.774 135.199 79.5232 -202.386 -23.8358 215.208 PRESSAVG: 428960 -17.4664 75.1387 47.3959 37.3486 46.5291 34.08 -87.6396 20.8902 -2.49026 GPRESSAVG: 428960 -20.3078 68.0258 58.2435 53.0842 49.9862 34.1002 -78.7193 14.557 -2.66253 TIMING: 428960 CPU: 1366.83, 0.00313875/step Wall: 1366.83, 0.00313875/step, 0.0619379 hours remaining, 240.007812 MB of memory in use. ENERGY: 428960 3896.1744 20422.5633 14615.6162 266.9602 -202874.0647 2620.7018 107.7680 0.0000 51970.7712 -108973.5096 298.6767 -160944.2808 -108606.1473 298.7733 46.2932 78.7336 765070.1386 8.8575 9.0053 PRESSURE: 429000 213.955 -21.4075 168.107 -53.2035 221.993 119.888 28.4337 91.7522 -123.024 GPRESSURE: 429000 116.141 18.2362 180.362 -31.1656 300.352 30.6435 53.8486 76.0327 -49.9123 PRESSAVG: 429000 -21.7719 144.61 152.08 90.8233 3.35821 17.5372 16.5351 -28.0952 57.981 GPRESSAVG: 429000 -24.2378 147.118 140.104 78.2486 7.17137 13.3276 8.07084 -20.9351 57.7482 TIMING: 429000 CPU: 1366.96, 0.00322509/step Wall: 1366.96, 0.00322509/step, 0.0636059 hours remaining, 240.007812 MB of memory in use. ENERGY: 429000 4011.4594 20450.3123 14640.4463 238.8182 -202832.8833 2741.1822 115.3590 0.0000 51694.3103 -108940.9957 297.0879 -160635.3060 -108575.5188 297.8976 104.3081 122.1935 764383.2329 13.1891 13.5606 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 -148.586 82.1036 18.32 97.7478 39.2189 -159.539 -93.3254 -143.748 44.321 GPRESSURE: 429040 -34.1869 75.6157 46.7317 100.514 -23.7111 -135.524 -27.3389 -116.511 75.8031 PRESSAVG: 429040 23.7784 49.2451 125.084 48.7265 11.0256 -37.7064 -0.894004 -42.8137 -29.2811 GPRESSAVG: 429040 31.3174 53.9978 128.067 53.6218 3.52896 -35.7991 14.0164 -38.618 -29.1151 TIMING: 429040 CPU: 1367.15, 0.004723/step Wall: 1367.15, 0.004723/step, 0.0930957 hours remaining, 240.007812 MB of memory in use. ENERGY: 429040 3966.0164 20283.7578 14535.7659 256.8746 -203184.9036 3080.4839 119.6290 0.0000 52047.0869 -108895.2890 299.1153 -160942.3760 -108532.2191 297.7356 -21.6822 5.9684 765051.8879 1.8410 1.9104 PRESSURE: 429080 77.7804 -69.9195 -0.484434 -42.7189 -197.136 42.9652 -36.4359 54.2006 -261.362 GPRESSURE: 429080 56.0474 -45.3958 20.0038 -37.0402 -118.501 44.6275 -169.675 -83.1259 -254.87 PRESSAVG: 429080 -94.5638 -10.4739 55.427 8.58614 24.9883 100.869 -23.866 113.236 3.49375 GPRESSAVG: 429080 -93.419 -10.8334 56.1334 -0.760306 26.0558 106.511 -36.8062 110.814 1.80754 TIMING: 429080 CPU: 1367.27, 0.00310007/step Wall: 1367.27, 0.00310007/step, 0.0610715 hours remaining, 240.007812 MB of memory in use. ENERGY: 429080 4081.7045 20447.5540 14550.0688 271.4262 -203189.6049 3089.4135 108.6651 0.0000 51722.7538 -108918.0189 297.2514 -160640.7727 -108563.5194 298.3601 -126.9056 -105.7746 764873.2933 -22.0273 -21.8519 PRESSURE: 429120 -76.1589 124.832 -288.547 199.288 -203.922 -103.464 -267.935 -116.166 -446.395 GPRESSURE: 429120 -12.7796 68.7623 -138.767 161.503 -195.772 -102.587 -133.782 -72.7191 -431.247 PRESSAVG: 429120 71.2895 -36.2241 -28.1939 18.5274 -39.074 -13.5763 -22.5883 -17.6342 33.4671 GPRESSAVG: 429120 62.6314 -37.947 -26.171 24.9777 -34.4427 -12.8002 -11.4463 -24.783 35.7376 TIMING: 429120 CPU: 1367.4, 0.00309011/step Wall: 1367.4, 0.00309011/step, 0.0608407 hours remaining, 240.007812 MB of memory in use. ENERGY: 429120 3943.2968 20490.1926 14536.1574 255.7846 -203165.3794 2881.4671 104.6614 0.0000 51919.6178 -109034.2015 298.3828 -160953.8194 -108674.8252 298.6475 -242.1586 -213.2661 764767.9052 21.8942 21.3088 PRESSURE: 429160 234.916 -270.75 133.744 -190.381 -75.3279 166.451 169.868 133.098 -5.77775 GPRESSURE: 429160 267.775 -148.122 109.137 -150.369 -63.9525 233.625 108.109 148.927 33.1102 PRESSAVG: 429160 56.9386 -65.2365 -94.9144 18.936 -9.1391 62.6751 -64.6484 51.0442 -44.3265 GPRESSAVG: 429160 70.0717 -60.5512 -97.2781 8.20824 -14.1709 57.5223 -75.1672 49.0818 -49.5471 TIMING: 429160 CPU: 1367.52, 0.00312808/step Wall: 1367.52, 0.00312808/step, 0.0615536 hours remaining, 240.007812 MB of memory in use. ENERGY: 429160 3975.6825 20340.4152 14554.1887 255.9414 -203426.0125 3259.4008 101.5734 0.0000 51927.0365 -109011.7741 298.4254 -160938.8107 -108654.1595 298.1157 51.2701 78.9775 765060.3710 1.1577 2.1179 PRESSURE: 429200 -26.8792 -28.3213 56.9291 45.4163 -122.07 85.063 90.8371 -8.10082 -6.67841 GPRESSURE: 429200 -5.18024 7.49716 55.9845 100.073 -55.1974 133.01 137.139 -15.8593 -20.6279 PRESSAVG: 429200 7.16109 -32.9992 31.8072 45.8889 -162.305 34.0006 66.5031 -32.3341 7.28972 GPRESSAVG: 429200 -4.52341 -24.5848 30.7099 40.8196 -156.067 30.7632 64.7437 -25.9064 11.6688 TIMING: 429200 CPU: 1367.65, 0.00310061/step Wall: 1367.65, 0.00310061/step, 0.0609786 hours remaining, 240.007812 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: 429200 4001.8231 20227.4816 14591.1447 235.6194 -203322.9673 3103.9743 108.8226 0.0000 51942.3678 -109111.7337 298.5135 -161054.1016 -108747.4836 298.1846 -51.8760 -27.0018 765314.4140 -49.2847 -49.6404 PRESSURE: 429240 94.5267 87.8776 105.848 145.087 -123.765 333.941 108.529 249.129 107.693 GPRESSURE: 429240 184.171 25.0388 97.2597 198.563 -130.72 349.457 62.9711 127.793 106.549 PRESSAVG: 429240 117.135 -90.5936 -33.2215 -27.8944 -69.7823 61.1145 -8.30832 -32.0349 -17.7043 GPRESSAVG: 429240 122.175 -98.7191 -30.7271 -13.2429 -70.2923 70.4748 -10.394 -36.2332 -19.3609 TIMING: 429240 CPU: 1367.77, 0.00312018/step Wall: 1367.77, 0.00312018/step, 0.0613288 hours remaining, 240.007812 MB of memory in use. ENERGY: 429240 4046.0936 20489.7078 14634.8453 248.1140 -203147.1340 2860.3627 118.7982 0.0000 51642.1798 -109107.0327 296.7883 -160749.2124 -108746.0876 297.4389 26.1515 53.3332 764416.5466 9.8827 10.8404 PRESSURE: 429280 132.722 35.3734 -212.675 53.3834 -226.225 -185.187 -218.799 -235.941 27.3879 GPRESSURE: 429280 83.7211 76.9837 -111.255 -14.4526 -175.852 -246.917 -212.058 -159.011 93.5684 PRESSAVG: 429280 153.892 55.065 -27.5884 91.5666 70.1987 96.1546 -48.0783 32.96 64.4936 GPRESSAVG: 429280 154.703 52.3989 -26.1777 89.657 67.4072 86.2789 -46.8981 32.859 65.7007 TIMING: 429280 CPU: 1367.89, 0.00308901/step Wall: 1367.89, 0.00308901/step, 0.0606819 hours remaining, 240.007812 MB of memory in use. ENERGY: 429280 3924.8401 20478.4412 14614.2434 240.7985 -203059.0232 2869.8603 117.5611 0.0000 51611.4281 -109201.8503 296.6116 -160813.2785 -108841.5264 297.2852 -22.0382 0.4792 764465.8117 96.1949 95.9368 PRESSURE: 429320 -377.429 198.871 -110.291 193.799 -65.5962 117.498 -91.5291 37.3481 -113.079 GPRESSURE: 429320 -291.889 132.838 -77.2716 112.674 -15.6892 110.678 -209.664 96.7865 -144.564 PRESSAVG: 429320 -92.4439 37.6697 2.39259 39.2699 16.185 59.49 21.7705 -11.3082 3.48466 GPRESSAVG: 429320 -91.0701 33.7621 5.45443 38.9078 20.4811 66.5859 16.5309 -14.0725 -0.824164 TIMING: 429320 CPU: 1368.02, 0.00310284/step Wall: 1368.02, 0.00310284/step, 0.0609192 hours remaining, 240.007812 MB of memory in use. ENERGY: 429320 3989.0063 20410.2459 14595.4108 229.1965 -203269.3916 3028.7506 122.0181 0.0000 51816.3659 -109078.3973 297.7894 -160894.7633 -108724.9031 297.2156 -185.3680 -150.7138 763902.2179 -24.2581 -23.8044 PRESSURE: 429360 2.8 -36.7988 23.2333 -75.8802 159.283 -102.29 59.6598 -178.404 -127.499 GPRESSURE: 429360 89.0238 68.648 85.9547 -23.6424 78.3729 -171.072 21.072 -112.163 -73.6909 PRESSAVG: 429360 38.2179 126.571 -30.4376 112.851 5.5514 -13.3199 -10.0128 -92.7905 -19.3502 GPRESSAVG: 429360 34.1901 120.498 -33.941 113.199 2.88203 -23.6117 4.74452 -75.8966 -14.1776 TIMING: 429360 CPU: 1368.14, 0.00311635/step Wall: 1368.14, 0.00311635/step, 0.0611497 hours remaining, 240.007812 MB of memory in use. ENERGY: 429360 3957.6081 20343.8930 14555.4316 240.8375 -203310.1125 3097.5331 113.7608 0.0000 52001.3341 -108999.7142 298.8524 -161001.0483 -108642.5651 298.0208 11.5281 31.2353 764309.8327 8.1397 7.6315 PRESSURE: 429400 -164.937 271.123 -202.704 213.426 -72.9976 109.682 -112.339 134.231 182.068 GPRESSURE: 429400 -143.798 315.195 -175.984 141.118 -50.153 197.074 56.3858 70.4045 231.346 PRESSAVG: 429400 -65.2214 60.62 -59.9555 5.95879 79.8628 -10.2699 9.74853 -27.3732 -42.5685 GPRESSAVG: 429400 -62.2338 63.7461 -59.8179 9.20686 75.0405 -3.55617 1.23624 -33.9444 -40.8881 TIMING: 429400 CPU: 1368.27, 0.0031042/step Wall: 1368.27, 0.0031042/step, 0.0608769 hours remaining, 240.007812 MB of memory in use. ENERGY: 429400 3934.8936 20596.6729 14530.2852 219.4633 -203173.2392 2916.7522 115.5750 0.0000 51944.6875 -108914.9094 298.5268 -160859.5969 -108566.4040 298.4687 -18.6220 12.4653 764683.0889 -9.3090 -9.3605 PRESSURE: 429440 -120.517 -94.5768 -40.4294 -186.899 119.544 -27.942 55.2836 32.556 -107.678 GPRESSURE: 429440 -97.3973 -81.7501 -95.838 -160.162 90.6947 16.5021 69.9867 47.3175 -27.8255 PRESSAVG: 429440 -30.8794 63.673 -3.01226 -16.8532 93.7698 -7.92374 96.0484 29.7071 75.2055 GPRESSAVG: 429440 -36.1444 61.8121 -3.62366 -19.1278 98.0231 -0.105998 94.0903 24.1264 75.2884 TIMING: 429440 CPU: 1368.39, 0.00313816/step Wall: 1368.39, 0.00313816/step, 0.0615079 hours remaining, 240.007812 MB of memory in use. ENERGY: 429440 3908.1594 20577.7745 14509.8141 247.8271 -203324.6975 3077.5867 107.4736 0.0000 51938.3477 -108957.7145 298.4904 -160896.0622 -108594.3535 298.3780 -36.2172 -11.5094 764280.1506 46.0320 45.7223 PRESSURE: 429480 18.5813 312.501 81.7363 214.224 255.004 88.1594 64.8947 209.071 378.648 GPRESSURE: 429480 99.3357 303.788 194.759 192.39 306.892 177.003 100.447 308.441 314.334 PRESSAVG: 429480 -53.9707 78.0754 -98.4605 -15.7035 34.8111 -1.55228 -45.3734 94.5764 17.6985 GPRESSAVG: 429480 -53.6868 82.6642 -97.3934 -20.2668 38.1149 -9.38963 -41.7852 100.315 12.7981 TIMING: 429480 CPU: 1368.52, 0.00313656/step Wall: 1368.52, 0.00313656/step, 0.0614417 hours remaining, 240.007812 MB of memory in use. ENERGY: 429480 3989.3767 20516.6074 14636.1571 222.2956 -203507.6391 3055.3648 107.2769 0.0000 52050.0610 -108930.4995 299.1324 -160980.5605 -108568.4985 298.7099 217.4110 240.1873 763533.8264 -0.4870 -0.9246 PRESSURE: 429520 347.653 128.509 76.4015 68.9889 411.04 -119.322 -20.9626 14.1996 209.295 GPRESSURE: 429520 380.578 192.834 17.0273 114.312 397.459 -39.9351 -82.0744 -8.93319 261.679 PRESSAVG: 429520 69.4244 145.067 96.1772 59.0093 10.8185 -103.413 20.3238 25.3134 -59.9849 GPRESSAVG: 429520 66.3392 152.463 98.6304 58.0531 7.57437 -101.251 15.2757 18.7873 -53.9602 TIMING: 429520 CPU: 1368.64, 0.003141/step Wall: 1368.64, 0.003141/step, 0.0614938 hours remaining, 240.007812 MB of memory in use. ENERGY: 429520 3950.2849 20353.4311 14607.4973 245.3175 -203532.8472 3253.6501 114.7656 0.0000 52072.0295 -108935.8714 299.2587 -161007.9009 -108568.7834 298.8711 322.6627 346.5718 762479.2590 6.7527 6.6511 PRESSURE: 429560 109.809 -118.994 -20.0439 -113.814 -56.1936 199.609 -83.1094 311.675 -43.5634 GPRESSURE: 429560 76.2933 -5.54256 23.4979 -109.317 45.4293 251.072 6.49904 229.792 -27.5936 PRESSAVG: 429560 -52.7284 38.8287 57.7143 16.0889 67.6034 43.1194 -30.1223 167.629 18.2839 GPRESSAVG: 429560 -45.7355 29.4935 47.2017 13.9269 66.7468 33.437 -24.44 168.704 11.5788 TIMING: 429560 CPU: 1368.77, 0.00315905/step Wall: 1368.77, 0.00315905/step, 0.061812 hours remaining, 240.007812 MB of memory in use. ENERGY: 429560 3915.0351 20518.7312 14641.2859 250.8030 -203329.6925 3058.3112 112.4476 0.0000 51893.6494 -108939.4289 298.2335 -160833.0784 -108575.5163 298.1426 3.3508 31.3763 762850.3827 11.0530 10.8634 PRESSURE: 429600 -255.898 91.1413 190.059 129.557 -196.61 10.4555 128.233 13.9183 -433.477 GPRESSURE: 429600 -154.116 182.691 235.876 82.3822 -220.706 118.509 124.191 49.786 -427.064 PRESSAVG: 429600 -18.8835 57.6866 99.2425 85.5235 86.7893 43.3987 39.8462 100.033 -12.2267 GPRESSAVG: 429600 -19.0783 66.5382 108.27 86.0419 89.0331 54.826 48.3528 98.7906 -11.5149 TIMING: 429600 CPU: 1368.9, 0.00311865/step Wall: 1368.9, 0.00311865/step, 0.0609869 hours remaining, 240.007812 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: 429600 3943.9195 20353.7190 14570.4201 247.8562 -203344.2155 3002.4760 109.8629 0.0000 52138.7009 -108977.2608 299.6418 -161115.9617 -108604.0761 298.5029 -295.3283 -267.2952 763200.8024 18.5597 19.4800 PRESSURE: 429640 81.3814 27.6388 83.0454 72.5166 -72.2638 -51.8759 33.5569 -135.216 -260.287 GPRESSURE: 429640 56.6978 83.3682 72.2285 37.9042 -47.3399 -24.2831 -46.8671 -95.0256 -209.39 PRESSAVG: 429640 53.9073 3.28175 12.4621 45.5529 -52.1852 -18.3851 -45.3959 -75.6244 30.4531 GPRESSAVG: 429640 52.8198 5.58316 2.69833 45.7187 -54.8611 -20.5283 -53.7092 -75.7637 32.3203 TIMING: 429640 CPU: 1369.02, 0.00309974/step Wall: 1369.02, 0.00309974/step, 0.0605827 hours remaining, 240.007812 MB of memory in use. ENERGY: 429640 3915.6945 20585.3185 14664.5977 241.4233 -203524.8242 3045.5625 115.5350 0.0000 51901.7228 -109054.9697 298.2799 -160956.6926 -108692.6770 298.8185 -83.7231 -66.6773 762396.1741 10.7251 10.0930 PRESSURE: 429680 -93.5658 -60.7823 49.1922 -47.0398 -39.2598 88.2002 -0.886692 12.76 111.622 GPRESSURE: 429680 -7.55563 -39.7654 -33.426 -63.265 24.539 139.968 -21.0887 -144.438 71.5681 PRESSAVG: 429680 -42.1081 37.8738 -25.544 59.5697 62.1589 -41.0103 -58.7944 -114.599 -14.1521 GPRESSAVG: 429680 -40.0078 28.8907 -19.9837 68.6884 63.8187 -42.7848 -63.6077 -117.345 -16.7688 TIMING: 429680 CPU: 1369.14, 0.00312765/step Wall: 1369.14, 0.00312765/step, 0.0610933 hours remaining, 240.007812 MB of memory in use. ENERGY: 429680 4018.5343 20524.1501 14605.7711 265.3239 -203222.1322 2827.0510 118.5265 0.0000 51910.7517 -108952.0236 298.3318 -160862.7753 -108594.8598 298.1831 -7.0680 29.5172 763361.8116 1.9662 2.3474 PRESSURE: 429720 233.315 282.159 46.0549 241.754 48.2463 213.747 35.4423 52.2135 106.395 GPRESSURE: 429720 242.267 264.49 10.667 158.351 120.385 189.1 -37.5519 21.2695 121.186 PRESSAVG: 429720 -45.0533 77.2557 -27.5601 64.0573 -28.8523 118.154 -60.4866 -9.22017 10.761 GPRESSAVG: 429720 -49.9308 88.5496 -37.2255 56.0621 -29.9074 121.049 -50.6136 -9.489 16.3657 TIMING: 429720 CPU: 1369.27, 0.00310652/step Wall: 1369.27, 0.00310652/step, 0.0606462 hours remaining, 240.007812 MB of memory in use. ENERGY: 429720 3930.4086 20657.1468 14472.5499 239.2970 -203308.5799 2970.3226 115.3321 0.0000 51921.3394 -109002.1836 298.3927 -160923.5230 -108644.6731 298.1211 129.3188 161.2794 763110.3247 -21.0482 -21.1575 PRESSURE: 429760 -109.327 -84.5324 182.976 -119.525 -51.5722 287.241 204.621 33.4675 -125.394 GPRESSURE: 429760 -47.477 -218.349 162.055 -87.8248 -24.5539 333.562 212.748 28.7729 -147.14 PRESSAVG: 429760 -18.535 4.64206 88.155 -33.0811 28.1399 189.268 89.4266 -28.7455 -54.8291 GPRESSAVG: 429760 -9.72177 1.9728 99.8858 -18.8161 26.3923 188.616 94.2391 -35.1969 -62.0413 TIMING: 429760 CPU: 1369.39, 0.00314072/step Wall: 1369.39, 0.00314072/step, 0.061279 hours remaining, 240.007812 MB of memory in use. ENERGY: 429760 3967.5466 20577.0001 14545.6654 224.6166 -203113.6867 2973.5963 111.9474 0.0000 51647.8901 -109065.4241 296.8211 -160713.3142 -108685.7077 298.1341 -95.4311 -73.0569 764851.7874 -15.0747 -15.1236 PRESSURE: 429800 74.2242 -172.214 10.1402 -206.332 -184.167 -122.859 53.5701 -302.163 -51.2347 GPRESSURE: 429800 132.008 -141.143 -50.8845 -151.675 -132.363 -121.427 11.2752 -335.545 -70.2557 PRESSAVG: 429800 -57.3431 5.64008 -91.9398 -27.3118 -76.6928 27.0711 -64.5645 -188.286 26.3185 GPRESSAVG: 429800 -65.8115 -3.62095 -98.9785 -36.1611 -73.263 24.1623 -75.9241 -179.032 31.6414 TIMING: 429800 CPU: 1369.52, 0.00311679/step Wall: 1369.52, 0.00311679/step, 0.0607775 hours remaining, 240.007812 MB of memory in use. ENERGY: 429800 3911.3119 20469.3296 14560.7965 251.1635 -203744.6854 3319.8897 108.8724 0.0000 51981.2560 -109142.0658 298.7370 -161123.3218 -108771.5300 297.2369 -53.7259 -23.5368 764215.6831 -35.9058 -35.8111 PRESSURE: 429840 -110.37 -63.2642 118.567 -85.4532 -383.294 -52.4989 188.209 -163.609 -84.8586 GPRESSURE: 429840 -15.2165 34.0496 187.361 -133.017 -308.54 -54.7045 169.33 -195.529 -196.052 PRESSAVG: 429840 -19.6622 -46.3486 2.61522 -72.8965 -50.3434 -3.71432 62.627 -157.034 -34.676 GPRESSAVG: 429840 -17.0228 -44.5741 6.55509 -75.9496 -50.18 0.865424 73.071 -165.281 -37.7392 TIMING: 429840 CPU: 1369.64, 0.00308117/step Wall: 1369.64, 0.00308117/step, 0.0600486 hours remaining, 240.007812 MB of memory in use. ENERGY: 429840 3952.9001 20396.8527 14528.9357 251.7930 -203173.7538 2830.2407 118.0135 0.0000 51945.1790 -109149.8392 298.5297 -161095.0183 -108776.0381 297.9097 -192.8411 -173.2693 765879.4868 -34.8939 -34.9806 PRESSURE: 429880 -176.648 190.104 102.547 145.784 -65.8288 171.111 247.081 166.543 -23.3726 GPRESSURE: 429880 -173.459 139.222 57.9662 42.1692 -25.6603 185.17 204.914 195.55 36.9534 PRESSAVG: 429880 -17.1643 98.25 -35.6364 65.7545 13.7269 37.567 82.6764 -13.1279 -3.65847 GPRESSAVG: 429880 -20.7883 97.2186 -34.775 68.3381 12.0622 29.4468 78.6857 -5.53278 4.71816 TIMING: 429880 CPU: 1369.77, 0.00309615/step Wall: 1369.77, 0.00309615/step, 0.060306 hours remaining, 240.007812 MB of memory in use. ENERGY: 429880 4014.6685 20308.8954 14559.7761 228.8065 -203331.6950 3213.9795 113.1880 0.0000 51743.6460 -109148.7350 297.3714 -160892.3810 -108784.3539 297.9704 -88.6164 -54.0552 764837.8756 -2.3653 -1.3360 PRESSURE: 429920 -174.977 64.129 -205.163 -10.2379 -109.537 -14.3493 -59.1271 73.7253 29.3864 GPRESSURE: 429920 -92.6317 69.2665 -220.44 60.276 -105.578 77.768 -88.11 57.558 20.2387 PRESSAVG: 429920 78.7035 93.6457 -89.5142 30.5539 29.8206 -9.62831 59.0192 26.6932 88.4483 GPRESSAVG: 429920 81.073 95.8362 -88.5559 33.6517 32.6987 -4.8802 54.9498 22.6346 82.7262 TIMING: 429920 CPU: 1369.89, 0.00310596/step Wall: 1369.89, 0.00310596/step, 0.0604627 hours remaining, 240.007812 MB of memory in use. ENERGY: 429920 4028.0353 20468.0289 14539.6557 233.6385 -203009.1048 2753.3224 111.3095 0.0000 51764.1846 -109110.9299 297.4895 -160875.1145 -108742.0446 297.8317 -85.0426 -59.3235 764139.7972 65.6575 65.4993 PRESSURE: 429960 -706.082 32.569 78.2198 -45.5261 61.0902 108.224 202.556 233.737 -181.091 GPRESSURE: 429960 -468.22 7.56244 79.206 -75.3498 38.096 49.9684 162.046 148.635 -323.453 PRESSAVG: 429960 -35.8723 110.99 -114.95 32.3489 24.4351 -34.0389 21.6974 80.7973 -40.5734 GPRESSAVG: 429960 -27.8334 112.329 -123.553 22.8085 14.008 -26.4342 17.6052 76.0072 -38.8498 TIMING: 429960 CPU: 1370.02, 0.00314685/step Wall: 1370.02, 0.00314685/step, 0.0612238 hours remaining, 240.007812 MB of memory in use. ENERGY: 429960 3938.8286 20388.6925 14555.7444 238.3337 -202586.4321 2405.6294 101.2205 0.0000 51979.4572 -108978.5258 298.7267 -160957.9830 -108616.3710 297.7263 -275.3607 -251.1923 764532.1545 -17.3368 -17.5584 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 -4.25462 154.247 -44.0378 107.439 -348.967 64.0487 -5.25175 183.179 0.784796 GPRESSURE: 430000 7.26808 179.616 -87.389 125.566 -327.561 72.1329 32.3327 259.523 34.8054 PRESSAVG: 430000 48.8578 54.1705 -177.449 -18.2368 -122.859 -67.764 -94.5381 53.0336 -58.8315 GPRESSAVG: 430000 45.6455 55.5884 -169.976 -10.1135 -116.573 -74.6823 -78.3607 57.5393 -62.2279 TIMING: 430000 CPU: 1370.3, 0.00711815/step Wall: 1370.3, 0.00711815/step, 0.138408 hours remaining, 240.132812 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: 430000 4048.4911 20590.3765 14577.3285 243.9298 -202972.6982 2955.6790 103.1825 0.0000 51640.5597 -108813.1512 296.7790 -160453.7109 -108457.7642 297.3733 -117.4788 -95.1625 764870.1611 -44.2777 -44.3850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 PRESSURE: 430040 -17.1284 195.002 -19.6427 173.615 1.54015 -65.3615 -50.1183 -20.392 234.2 GPRESSURE: 430040 75.6753 180.642 -6.80085 191.168 18.2413 -100.659 -158.226 35.7321 215.003 PRESSAVG: 430040 -16.4254 90.7194 -66.0646 61.6713 83.4752 -84.4528 -57.8689 2.65249 102.24 GPRESSAVG: 430040 -19.7587 83.5279 -68.6345 57.7367 83.7076 -81.9495 -62.1891 10.6669 103.342 TIMING: 430040 CPU: 1370.45, 0.00366141/step Wall: 1370.45, 0.00366141/step, 0.0711534 hours remaining, 240.132812 MB of memory in use. ENERGY: 430040 3946.3702 20117.3752 14648.7818 253.6074 -203188.7256 3057.1470 113.7051 0.0000 52105.2593 -108946.4797 299.4496 -161051.7390 -108576.4155 297.9075 72.8706 102.9732 765102.1951 56.4300 55.7637 PRESSURE: 430080 -85.3666 -234.937 -8.18983 -246.615 -156.557 97.8918 -68.487 91.6474 131.968 GPRESSURE: 430080 -95.1665 -89.8746 -37.405 -241.755 -79.5615 69.8533 -180.264 163.114 150.123 PRESSAVG: 430080 -5.76617 -19.242 68.3809 -30.4479 -89.2609 101.71 21.7417 119.443 -32.5151 GPRESSAVG: 430080 0.262475 -22.9171 67.9797 -18.4024 -91.2231 94.1181 22.0468 120.003 -34.0035 TIMING: 430080 CPU: 1370.57, 0.00312241/step Wall: 1370.57, 0.00312241/step, 0.0606442 hours remaining, 240.132812 MB of memory in use. ENERGY: 430080 4058.8066 20394.1300 14624.1707 239.9739 -203240.8100 2974.1233 125.6912 0.0000 51845.2476 -108978.6667 297.9554 -160823.9143 -108613.6034 297.7701 -36.6522 -8.2018 766010.4825 -42.5140 -41.6547 PRESSURE: 430120 127.722 -66.9542 22.776 -87.1557 -152.86 10.1099 6.95141 -51.4732 -111.916 GPRESSURE: 430120 203.183 -64.1857 7.15291 -5.77253 -151.599 69.4346 42.1989 -171.316 -117.574 PRESSAVG: 430120 59.4976 -37.6589 -38.0581 -53.5981 -106.03 36.7436 -73.8983 -2.16853 -8.16537 GPRESSAVG: 430120 56.9774 -25.0934 -37.4437 -63.7665 -97.4421 43.0511 -76.2852 -5.89478 -14.8425 TIMING: 430120 CPU: 1370.7, 0.00311088/step Wall: 1370.7, 0.00311088/step, 0.0603857 hours remaining, 240.132812 MB of memory in use. ENERGY: 430120 3972.7758 20453.3162 14569.3213 264.8677 -202940.9279 2831.3869 116.7825 0.0000 51760.2446 -108972.2330 297.4668 -160732.4776 -108605.9022 297.5775 -45.6847 -21.9965 766388.2781 -18.2325 -18.4357 PRESSURE: 430160 254.221 -134.475 -242.136 -178.984 121.78 -49.1019 -200.56 -19.4353 306.596 GPRESSURE: 430160 167.167 -69.597 -326.468 -87.4532 266.346 55.7323 -128.137 -79.3955 341.502 PRESSAVG: 430160 -54.7103 30.8726 27.5835 -1.38802 45.1899 41.0631 39.9532 25.5122 -16.3645 GPRESSAVG: 430160 -51.5311 23.5294 32.4042 1.57806 39.2714 38.1875 35.0497 19.5822 -10.4614 TIMING: 430160 CPU: 1370.82, 0.00312854/step Wall: 1370.82, 0.00312854/step, 0.0606937 hours remaining, 240.132812 MB of memory in use. ENERGY: 430160 3916.0530 20571.3674 14517.0365 238.3805 -203684.4225 3326.0640 107.1328 0.0000 51855.6905 -109152.6980 298.0154 -161008.3885 -108792.6041 297.7228 227.5322 258.3384 764508.2877 -8.6283 -7.5737 PRESSURE: 430200 -194.616 75.935 -43.3992 34.184 104.207 -136.402 -35.9995 -58.9474 -287.093 GPRESSURE: 430200 -177.107 81.7537 -33.8875 13.7782 137.108 -266.885 -104.231 -121.028 -261.393 PRESSAVG: 430200 -9.52001 23.3563 -66.4541 -21.5069 90.0961 -52.9579 -35.9992 0.448883 -19.8601 GPRESSAVG: 430200 -14.4207 21.7357 -72.0746 -23.1212 91.0762 -54.5867 -33.9316 3.45906 -18.2708 TIMING: 430200 CPU: 1370.95, 0.00309035/step Wall: 1370.95, 0.00309035/step, 0.0599185 hours remaining, 240.132812 MB of memory in use. ENERGY: 430200 4043.2033 20282.0712 14538.7115 253.5364 -203127.4355 2736.2722 106.8423 0.0000 51788.7784 -109378.0201 297.6308 -161166.7985 -109010.8471 297.9220 -125.8341 -100.4638 766577.4675 20.2386 19.4616 PRESSURE: 430240 32.0897 137.401 44.7768 123.989 12.0389 11.0618 -22.3309 122.78 -80.847 GPRESSURE: 430240 87.6517 163.035 34.9297 139.186 47.3037 56.2915 -110.4 117.458 -44.2592 PRESSAVG: 430240 -29.0081 133.719 12.4294 107.429 -22.4815 -46.1895 -20.6129 52.5496 51.2739 GPRESSAVG: 430240 -25.4378 132.542 18.7653 116.22 -27.7892 -50.3496 -19.6804 62.7861 54.6273 TIMING: 430240 CPU: 1371.07, 0.0031498/step Wall: 1371.07, 0.0031498/step, 0.0610361 hours remaining, 240.132812 MB of memory in use. ENERGY: 430240 4019.1462 20235.3928 14525.8198 238.4513 -203197.0106 3000.4573 109.2582 0.0000 51713.4190 -109355.0662 297.1977 -161068.4851 -108987.5446 296.3542 -12.2395 30.2321 765522.1815 -0.0719 0.4668 PRESSURE: 430280 52.3195 -38.7479 343.691 -19.9323 56.932 -132.802 278.954 24.8942 -160.336 GPRESSURE: 430280 216.718 -46.9074 272.35 -74.5695 23.7071 -178.698 203.515 -70.8336 -247.957 PRESSAVG: 430280 -108.333 -76.6675 58.9585 -72.1326 -5.05434 -82.0533 -17.5353 53.2033 -10.6152 GPRESSAVG: 430280 -112.306 -73.3976 63.6998 -82.7448 2.80957 -70.2337 -29.9196 43.3012 -15.82 TIMING: 430280 CPU: 1371.2, 0.00318284/step Wall: 1371.2, 0.00318284/step, 0.0616411 hours remaining, 240.132812 MB of memory in use. ENERGY: 430280 3907.5170 20348.0093 14567.7226 238.2232 -203140.6617 2764.0748 107.5895 0.0000 51892.7185 -109314.8068 298.2282 -161207.5253 -108950.6983 297.4265 -17.0281 -2.5107 765299.0990 -41.3340 -41.7722 PRESSURE: 430320 -276.874 -18.6813 -20.3473 14.9034 -181.412 -129.878 -65.5124 50.2115 47.2508 GPRESSURE: 430320 -220.927 -31.5705 -6.01568 131.58 -130.327 -132.496 -122.161 98.8736 9.10829 PRESSAVG: 430320 76.1809 33.6525 63.9871 57.7894 -25.3624 -29.429 9.71859 140.445 -97.6929 GPRESSAVG: 430320 79.6954 34.6469 52.9757 56.8106 -30.6993 -31.3617 23.7142 136.225 -95.4413 TIMING: 430320 CPU: 1371.32, 0.00314017/step Wall: 1371.32, 0.00314017/step, 0.0607798 hours remaining, 240.132812 MB of memory in use. ENERGY: 430320 4006.6100 20438.8981 14558.2413 249.4497 -202966.5272 2811.1613 112.0592 0.0000 51451.1429 -109338.9647 295.6904 -160790.1076 -108985.7983 297.1541 -137.0116 -114.0486 765987.5272 -15.6248 -15.4817 PRESSURE: 430360 78.9505 139.008 84.0192 177.351 -201.35 -53.4827 50.2521 83.3738 -22.5902 GPRESSURE: 430360 68.7497 140.309 -23.0232 85.071 -112.93 -84.1558 208.417 84.5999 -14.9031 PRESSAVG: 430360 2.93871 93.2571 88.4252 136.241 44.1728 -114.985 54.017 43.3763 67.4044 GPRESSAVG: 430360 -0.36721 92.251 89.2751 136.477 45.0087 -115.134 56.0608 50.8957 69.5085 TIMING: 430360 CPU: 1371.45, 0.00312084/step Wall: 1371.45, 0.00312084/step, 0.0603709 hours remaining, 240.132812 MB of memory in use. ENERGY: 430360 3952.1847 20343.8618 14621.2422 236.4202 -203416.1917 3145.4713 110.2371 0.0000 51691.7949 -109314.9794 297.0735 -161006.7743 -108955.4245 296.9289 -48.3297 -19.6946 764850.6540 38.1720 38.0500 PRESSURE: 430400 -314.913 110.074 27.2319 187.877 82.4183 158.927 22.7127 199.488 -104.252 GPRESSURE: 430400 -200.665 167.703 -67.4121 169.708 51.169 174.257 -21.5484 114.32 -102.552 PRESSAVG: 430400 33.2875 -51.2784 -4.71134 2.07051 -121.96 -43.2023 -14.9967 43.0531 37.2817 GPRESSAVG: 430400 36.0999 -51.3112 -7.13065 2.27956 -122.761 -43.626 -20.8798 36.8175 35.9069 TIMING: 430400 CPU: 1371.57, 0.00312927/step Wall: 1371.57, 0.00312927/step, 0.0604992 hours remaining, 240.132812 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: 430400 3931.3512 20453.6121 14462.7760 262.2961 -203315.6586 3114.6943 112.9595 0.0000 51596.7650 -109381.2044 296.5273 -160977.9694 -109026.7947 296.7740 -112.2491 -84.0160 765841.1997 -17.1303 -16.9180 PRESSURE: 430440 -322.137 -21.4494 44.481 21.6262 -660.319 -253.736 19.8096 -316.089 -50.5174 GPRESSURE: 430440 -305.848 -48.0805 138.705 -47.8986 -554.802 -152.427 49.3324 -372.57 -89.2802 PRESSAVG: 430440 59.6954 10.2822 124.677 72.792 35.9714 81.4528 102.737 81.4409 -13.0628 GPRESSAVG: 430440 58.9448 13.6633 133.556 73.29 36.2379 82.2375 101.045 85.4901 -12.3848 TIMING: 430440 CPU: 1371.7, 0.00313616/step Wall: 1371.7, 0.00313616/step, 0.0605975 hours remaining, 240.132812 MB of memory in use. ENERGY: 430440 3951.2172 20336.2867 14537.2290 261.1352 -203181.4113 2983.2993 114.7964 0.0000 51735.5199 -109261.9275 297.3247 -160997.4474 -108888.1982 297.1023 -344.3243 -316.6432 764966.2474 27.5347 27.5993 PRESSURE: 430480 33.0163 -47.8264 129.181 -38.9299 256.031 125.367 119.974 29.8911 -6.38242 GPRESSURE: 430480 197.421 4.62599 143.297 106.304 175.969 146.674 61.1654 -82.2296 -9.9197 PRESSAVG: 430480 5.77477 6.16373 49.8811 33.8721 -7.44062 -2.79953 32.9839 -84.147 -19.7775 GPRESSAVG: 430480 6.0834 -0.219186 48.4374 35.3316 -7.03775 -9.52683 32.6542 -88.4471 -20.0971 TIMING: 430480 CPU: 1371.82, 0.00312169/step Wall: 1371.82, 0.00312169/step, 0.0602832 hours remaining, 240.132812 MB of memory in use. ENERGY: 430480 3976.4009 20421.1372 14628.4254 254.8000 -203097.4158 2795.0746 116.0415 0.0000 51682.1380 -109223.3982 297.0180 -160905.5363 -108851.5311 297.0559 94.2215 121.1569 764006.3450 -7.1478 -7.0172 PRESSURE: 430520 309.656 -97.2676 34.0896 -131.128 196.354 -198.698 31.424 -336.301 592.498 GPRESSURE: 430520 362.253 -231.951 50.4856 -145.568 310.209 -116.533 -57.628 -337.506 502.743 PRESSAVG: 430520 105.485 -8.9068 69.5161 -21.3051 -35.9716 -76.3928 63.4765 -199.655 23.464 GPRESSAVG: 430520 105.644 -3.14164 63.4636 -17.8215 -33.9585 -75.5875 60.5369 -190.006 20.8735 TIMING: 430520 CPU: 1371.95, 0.00315276/step Wall: 1371.95, 0.00315276/step, 0.0608482 hours remaining, 240.132812 MB of memory in use. ENERGY: 430520 3899.7727 20346.8822 14555.9950 251.8661 -203748.3080 3365.2091 115.7157 0.0000 52010.1693 -109202.6979 298.9032 -161212.8672 -108835.9055 297.9715 366.1692 391.7351 762944.7004 30.9925 30.8529 PRESSURE: 430560 -43.9025 -69.6192 -41.0774 -138.822 -83.4725 41.7849 -50.1534 -90.1363 -207.158 GPRESSURE: 430560 -6.18816 -32.0112 -59.638 -152.416 -80.1764 16.245 -39.9548 -96.9479 -172.581 PRESSAVG: 430560 134.817 31.1791 -57.6927 -19.2757 6.05648 -15.1305 -64.121 -152.499 55.7317 GPRESSAVG: 430560 132.463 20.421 -59.8892 -20.4239 9.69991 -12.0182 -53.6123 -152.564 55.4093 TIMING: 430560 CPU: 1372.08, 0.00317193/step Wall: 1372.08, 0.00317193/step, 0.061183 hours remaining, 240.132812 MB of memory in use. ENERGY: 430560 3917.7969 20468.3750 14504.2156 239.6634 -203290.3396 3178.0243 116.4447 0.0000 51548.8042 -109317.0157 296.2517 -160865.8199 -108951.6147 297.2674 -111.5112 -86.3152 763603.2374 65.5350 65.8574 PRESSURE: 430600 99.3441 213.685 116.221 134.367 -239.412 64.5227 74.2145 -91.8696 -97.1299 GPRESSURE: 430600 99.7401 138.99 177.616 128.374 -139.703 66.9914 68.2041 -141.347 -104.661 PRESSAVG: 430600 63.34 27.0012 67.9585 -49.3994 -94.4998 12.8963 40.786 -134.441 -9.96183 GPRESSAVG: 430600 57.7081 44.2456 71.912 -49.1546 -93.2989 4.38118 32.7452 -136.186 -4.34225 TIMING: 430600 CPU: 1372.2, 0.00312634/step Wall: 1372.2, 0.00312634/step, 0.0602689 hours remaining, 240.132812 MB of memory in use. ENERGY: 430600 3939.7589 20278.6417 14544.1227 254.1575 -203336.3341 3172.1021 121.5007 0.0000 51824.0559 -109201.9946 297.8336 -161026.0505 -108837.8460 296.8091 -79.0658 -48.2080 765563.0863 -13.7072 -13.3110 PRESSURE: 430640 -36.3684 -126.706 -207.804 -187.105 6.77582 -28.8766 -299.682 -39.9108 4.22084 GPRESSURE: 430640 15.5759 -192.694 -124 -202.383 -1.72223 -35.6838 -305.937 -115.059 41.1487 PRESSAVG: 430640 -16.638 70.2992 -62.2997 -3.63469 15.5172 -25.4244 -134.019 -106.976 -15.4766 GPRESSAVG: 430640 -12.6856 51.6648 -63.8945 -13.1812 9.26916 -19.6081 -128.758 -111.23 -15.5857 TIMING: 430640 CPU: 1372.33, 0.00312795/step Wall: 1372.33, 0.00312795/step, 0.0602651 hours remaining, 240.132812 MB of memory in use. ENERGY: 430640 3959.5137 20494.8577 14503.1613 251.0118 -203422.5002 3043.2786 116.5014 0.0000 51940.2249 -109113.9507 298.5012 -161054.1756 -108747.7352 297.2654 -8.4572 18.3341 764845.5314 -5.5324 -6.3340 PRESSURE: 430680 -174.663 -20.134 121.653 -108.718 -133.312 -271.288 61.6098 -223.816 101.559 GPRESSURE: 430680 -131.777 8.34604 135.03 -92.6717 -33.0541 -220.742 35.8908 -152.67 29.5174 PRESSAVG: 430680 -28.5207 -31.0304 29.0201 -111.965 68.6304 -138.703 -52.5416 -119.048 44.2837 GPRESSAVG: 430680 -25.6815 -15.6156 29.5232 -106.763 67.3048 -131.444 -49.778 -123.774 43.95 TIMING: 430680 CPU: 1372.45, 0.00314111/step Wall: 1372.45, 0.00314111/step, 0.0604838 hours remaining, 240.132812 MB of memory in use. ENERGY: 430680 3973.9388 20537.3217 14466.1352 251.1978 -203489.1856 3196.1326 124.6491 0.0000 51814.3440 -109125.4664 297.7777 -160939.8104 -108761.6964 297.8487 -68.8054 -45.1046 765713.1740 28.1311 28.5244 PRESSURE: 430720 -157.871 -42.6951 -187.524 -89.0509 -124.809 -105.626 -214.344 13.01 -246.102 GPRESSURE: 430720 -124.512 -35.5963 -176.301 -120.533 -149.865 -137.599 -135.056 2.35622 -168.492 PRESSAVG: 430720 -6.09715 -19.3546 7.98104 -83.6472 -1.83086 -149.837 -38.59 -60.5505 21.7431 GPRESSAVG: 430720 -6.7542 -31.6597 9.18251 -72.7886 2.14868 -151.711 -38.4383 -60.9279 16.2783 TIMING: 430720 CPU: 1372.58, 0.00308134/step Wall: 1372.58, 0.00308134/step, 0.0592986 hours remaining, 240.132812 MB of memory in use. ENERGY: 430720 3909.3612 20575.4773 14490.2268 255.4857 -203421.5215 3186.1636 129.1821 0.0000 51837.4530 -109038.1717 297.9106 -160875.6246 -108682.6693 297.9596 -176.2608 -147.6231 766235.7330 4.6050 3.8909 PRESSURE: 430760 215.483 -70.584 -70.098 -53.8351 -90.5282 -43.265 -110.311 -16.7972 -317.303 GPRESSURE: 430760 199.746 -156.02 -164.547 -47.2108 -34.612 -99.8451 -76.4749 -141.419 -273.196 PRESSAVG: 430760 -14.7439 -16.8758 -0.876503 -39.19 -13.8616 -31.747 -15.5495 37.0653 -57.2688 GPRESSAVG: 430760 -13.3836 -9.55792 -7.66665 -38.2208 -17.9711 -41.4359 -20.3218 40.1524 -53.6994 TIMING: 430760 CPU: 1372.7, 0.0031169/step Wall: 1372.7, 0.00311691/step, 0.0599485 hours remaining, 240.132812 MB of memory in use. ENERGY: 430760 4035.8642 20221.3445 14550.5051 251.9164 -203393.5081 3340.2356 131.0089 0.0000 51778.7390 -109083.8943 297.5731 -160862.6333 -108725.5624 297.6477 -64.1159 -36.0208 765498.6619 -28.6248 -28.3514 PRESSURE: 430800 257.741 -207.453 68.5097 -115.531 29.4992 113.766 -13.6211 105.198 203.415 GPRESSURE: 430800 328.398 -306.466 84.7552 -115.937 67.9377 124.43 -48.9748 13.3914 180.157 PRESSAVG: 430800 48.4297 -180.061 -19.3801 -126.82 10.7655 -45.4324 -73.7941 -33.9036 -5.29215 GPRESSAVG: 430800 44.8289 -184.613 -8.33608 -138.287 14.2748 -46.9555 -76.3457 -21.5815 -4.74703 TIMING: 430800 CPU: 1372.83, 0.00309089/step Wall: 1372.83, 0.00309089/step, 0.0594138 hours remaining, 240.132812 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: 430800 3993.3464 20483.3268 14540.8016 239.4932 -203563.9555 3291.9780 124.4631 0.0000 51814.2147 -109076.3315 297.7770 -160890.5462 -108714.1125 298.1529 163.5516 192.1644 765030.7746 17.9677 18.1189 PRESSURE: 430840 131.012 -256.026 -141.012 -157.385 -33.8224 119.058 -216.198 43.4593 -94.4266 GPRESSURE: 430840 61.141 -141.365 -178.307 -172.942 30.1294 100.771 -274.436 23.8249 -17.1594 PRESSAVG: 430840 38.8307 -104.409 45.9527 -4.73442 -53.1326 59.031 -47.9386 17.2711 30.7154 GPRESSAVG: 430840 41.1463 -93.6705 39.3954 -8.58475 -55.7168 61.7799 -43.2038 11.5353 31.2162 TIMING: 430840 CPU: 1372.95, 0.00307895/step Wall: 1372.95, 0.00307895/step, 0.0591501 hours remaining, 240.132812 MB of memory in use. ENERGY: 430840 3998.2367 20403.7109 14530.4339 240.3973 -203200.6519 3083.8126 124.3147 0.0000 51815.3731 -109004.3726 297.7837 -160819.7457 -108641.5819 298.0750 0.9211 24.7037 766016.5962 5.4712 5.5486 PRESSURE: 430880 -309.515 122.023 83.4063 167.049 -275.383 -172.828 86.5378 -230.186 -268.223 GPRESSURE: 430880 -307.905 157.967 130.763 155.639 -319.202 -210.389 85.0236 -139.503 -152.494 PRESSAVG: 430880 -1.80598 -53.8722 71.5383 26.6062 -62.3166 24.2075 29.3002 -50.6486 61.0217 GPRESSAVG: 430880 -4.60182 -54.2186 79.3649 31.3804 -60.5514 29.6818 31.2817 -50.7158 61.8967 TIMING: 430880 CPU: 1373.07, 0.00308405/step Wall: 1373.07, 0.00308405/step, 0.0592138 hours remaining, 240.132812 MB of memory in use. ENERGY: 430880 4082.8663 20274.9838 14472.5107 261.1689 -202993.0918 2843.9061 117.2841 0.0000 51940.9225 -108999.4494 298.5052 -160940.3718 -108639.3831 297.6021 -284.3738 -259.8668 766030.1169 -1.0336 -1.0855 PRESSURE: 430920 -95.6766 -47.0506 -184.117 -97.479 -175.124 101.048 -127.272 125.018 -208.372 GPRESSURE: 430920 -28.0275 -77.0329 -253.795 -114.015 -185.777 102.032 -214.151 77.4042 -182.83 PRESSAVG: 430920 52.773 -13.7714 -65.5513 -19.5986 -33.3149 101.294 -35.8252 89.7516 22.3674 GPRESSAVG: 430920 59.3181 -20.0402 -73.0266 -17.3178 -34.7643 99.9697 -44.5755 89.1829 17.6713 TIMING: 430920 CPU: 1373.2, 0.00308569/step Wall: 1373.2, 0.00308569/step, 0.059211 hours remaining, 240.132812 MB of memory in use. ENERGY: 430920 4036.1205 20266.8924 14526.1353 254.3757 -203012.5652 2905.1809 115.4912 0.0000 51865.5073 -109042.8620 298.0718 -160908.3693 -108682.7987 297.9162 -159.7242 -132.2115 765307.0776 13.9418 14.0750 PRESSURE: 430960 39.1786 135.655 -95.0829 89.2242 65.9539 226.792 11.4484 203.169 -336.456 GPRESSURE: 430960 126.348 166.333 -118.797 81.0579 124.174 244.797 82.4148 134.594 -400.609 PRESSAVG: 430960 -77.8374 46.7149 -60.8841 -8.60389 49.7147 83.5514 29.8474 73.7634 -30.7348 GPRESSAVG: 430960 -80.7481 40.7808 -58.5665 -15.4845 54.998 77.5269 36.2934 73.6018 -29.9442 TIMING: 430960 CPU: 1373.32, 0.00311904/step Wall: 1373.32, 0.00311904/step, 0.0598163 hours remaining, 240.132812 MB of memory in use. ENERGY: 430960 3962.5110 20430.3466 14526.9802 241.1461 -202933.5908 2988.7488 106.0013 0.0000 51601.6883 -109076.1685 296.5556 -160677.8567 -108711.7715 297.9175 -77.1078 -50.0292 766938.4046 -19.6192 -18.5648 PRESSURE: 431000 -248.483 78.6332 -220.326 32.1084 135.238 -72.7797 -135.152 -141.797 113.896 GPRESSURE: 431000 -141.311 43.7347 -193.612 47.6962 141.181 15.1906 -92.3273 -123.165 84.9553 PRESSAVG: 431000 -56.2853 18.8036 -74.8299 -34.0731 22.0833 74.8682 22.0768 35.067 49.0176 GPRESSAVG: 431000 -53.555 19.7769 -80.29 -14.6919 16.3553 82.7936 21.2154 28.854 52.0644 TIMING: 431000 CPU: 1373.45, 0.00313586/step Wall: 1373.45, 0.00313586/step, 0.060104 hours remaining, 240.132812 MB of memory in use. ENERGY: 431000 3941.3823 20302.3258 14576.4610 263.6766 -202993.4324 3017.2757 108.1880 0.0000 51808.6051 -108975.5181 297.7448 -160784.1232 -108608.4733 297.3255 0.2172 28.2749 767200.6343 4.9386 4.9549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 431000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 431000 WRITING COORDINATES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431040 147.128 20.6462 -120.448 -24.2229 -129.262 -86.5404 -79.4353 -85.6852 111.58 GPRESSURE: 431040 153.995 10.6907 -71.8728 28.0424 -41.6994 -178.522 -124.173 1.85231 109.446 PRESSAVG: 431040 -79.9783 -59.0593 -45.8701 -97.0838 -34.0572 68.6821 9.95273 22.3005 61.5243 GPRESSAVG: 431040 -87.8222 -51.3218 -36.0231 -114.73 -22.8086 60.9684 10.1362 26.8482 59.2512 TIMING: 431040 CPU: 1373.61, 0.0041993/step Wall: 1373.61, 0.0041993/step, 0.08044 hours remaining, 240.132812 MB of memory in use. ENERGY: 431040 3968.1169 20288.1534 14558.3445 260.6970 -203176.9428 3085.7771 119.9073 0.0000 51959.7571 -108936.1895 298.6134 -160895.9466 -108578.5316 298.0706 43.1486 73.9136 766109.4785 -17.5037 -17.1266 PRESSURE: 431080 374.065 -47.2836 -180.715 -106.735 245.205 -365.374 -103.162 -302.934 67.6683 GPRESSURE: 431080 315.791 -141.264 -238.528 -192.994 306.182 -406.758 -46.0252 -184.438 118.593 PRESSAVG: 431080 -17.4438 -25.9411 -141.278 -77.6679 184.907 -102.821 -82.2975 -66.0444 -26.271 GPRESSAVG: 431080 -12.808 -32.5463 -146.793 -70.8322 174.593 -94.9724 -93.8057 -73.2692 -23.6841 TIMING: 431080 CPU: 1373.74, 0.00311232/step Wall: 1373.74, 0.00311232/step, 0.0595836 hours remaining, 240.132812 MB of memory in use. ENERGY: 431080 4020.6102 20339.9499 14494.4595 247.4057 -203992.2406 3874.0750 121.7741 0.0000 52047.7787 -108846.1873 299.1193 -160893.9661 -108483.2069 297.9831 228.9792 246.8552 764548.0106 47.0642 46.0337 PRESSURE: 431120 -198.84 -170.25 -172.463 -223.662 -126.13 12.5356 -7.77501 7.14736 -122.375 GPRESSURE: 431120 -140.13 -197.39 -229.134 -51.1677 -49.2066 44.012 130.452 -102.037 -165.772 PRESSAVG: 431120 -58.1482 23.4626 -169.831 -38.3143 -2.00761 -38.6986 -48.4422 -12.2691 40.3699 GPRESSAVG: 431120 -62.5599 28.7183 -167.941 -48.7677 5.07531 -30.9562 -32.2992 -14.8359 40.0197 TIMING: 431120 CPU: 1373.86, 0.00312412/step Wall: 1373.86, 0.00312412/step, 0.0597749 hours remaining, 240.132812 MB of memory in use. ENERGY: 431120 4044.8450 20323.0876 14532.3149 241.6008 -203255.0790 3102.0231 131.3417 0.0000 52050.4335 -108829.4323 299.1346 -160879.8659 -108473.4469 298.1533 -149.1150 -118.3695 766545.4665 -6.5953 -5.8216 PRESSURE: 431160 -295.495 14.1709 -132.857 -32.0297 254.406 -159.96 12.9563 -234.637 -28.9836 GPRESSURE: 431160 -275.417 -79.2854 -74.6901 -36.6573 246.58 -139.628 -116.513 -241.156 23.1266 PRESSAVG: 431160 -140.329 -37.5582 -157.549 -84.6843 215.345 -60.7174 13.9837 -99.734 6.10903 GPRESSAVG: 431160 -131.99 -40.3291 -152.574 -77.4823 204.452 -78.1753 -2.19888 -85.9621 6.7362 TIMING: 431160 CPU: 1373.99, 0.00310695/step Wall: 1373.99, 0.00310695/step, 0.0594118 hours remaining, 240.132812 MB of memory in use. ENERGY: 431160 4055.4353 20429.4489 14526.3721 262.6622 -203025.7499 3146.7513 128.8182 0.0000 51739.4208 -108736.8411 297.3472 -160476.2619 -108381.3493 299.4236 -23.3574 -1.9036 765594.8674 27.0416 26.3994 PRESSURE: 431200 -14.1789 94.9709 -207.446 67.8597 16.9005 1.43174 -112.381 -108.83 -202.201 GPRESSURE: 431200 26.8715 124.588 -310.943 -12.2381 67.3167 -14.7662 -139.744 5.31803 -201.78 PRESSAVG: 431200 -106.417 34.165 -166.251 0.0347589 19.4017 77.1241 -47.6461 -29.2567 50.9405 GPRESSAVG: 431200 -109.346 27.557 -167.002 -2.52466 19.892 85.3074 -34.356 -40.6891 54.2429 TIMING: 431200 CPU: 1374.11, 0.0030997/step Wall: 1374.11, 0.00309971/step, 0.0592388 hours remaining, 240.132812 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: 431200 4037.1697 20365.5835 14476.0969 248.7524 -202981.6254 3056.2277 123.8149 0.0000 51995.2247 -108678.7556 298.8173 -160673.9803 -108315.9409 298.6495 -66.4931 -35.8641 766221.2134 -12.0250 -11.7372 PRESSURE: 431240 168.412 84.3719 -32.6662 74.4571 332.49 108.945 14.99 64.4794 -160.952 GPRESSURE: 431240 131.985 103.998 15.5872 97.2719 429.078 85.2163 145.389 122.102 -136.762 PRESSAVG: 431240 -99.9671 -8.0386 -98.074 -27.7595 91.316 24.2452 -29.9483 -73.0263 -36.9281 GPRESSAVG: 431240 -102.152 4.31885 -101.412 -26.8793 101.332 18.0514 -30.3929 -60.3943 -44.4115 TIMING: 431240 CPU: 1374.23, 0.00309318/step Wall: 1374.23, 0.00309318/step, 0.0590798 hours remaining, 240.132812 MB of memory in use. ENERGY: 431240 3944.5842 20301.9257 14544.9718 233.1007 -202991.0590 3123.1295 113.0372 0.0000 52016.4955 -108713.8145 298.9395 -160730.3099 -108349.3147 298.5931 113.3164 141.4339 766260.1297 -15.1931 -15.0770 PRESSURE: 431280 -151.788 61.5405 -80.6096 93.6484 224.742 -18.0748 -59.8882 -16.3435 -8.65666 GPRESSURE: 431280 -102.299 -115.581 41.8222 144.376 176.937 13.0374 7.01099 24.2094 77.6244 PRESSAVG: 431280 -81.9502 -92.4736 -45.4488 -83.9966 73.3398 -109.297 -16.6343 -114.44 20.1103 GPRESSAVG: 431280 -82.7406 -84.5567 -43.7125 -85.4316 72.582 -108.135 -13.1145 -114.866 21.0974 TIMING: 431280 CPU: 1374.36, 0.00310137/step Wall: 1374.36, 0.00310137/step, 0.0592017 hours remaining, 240.132812 MB of memory in use. ENERGY: 431280 3992.9990 20437.6169 14566.3593 243.8272 -203204.6590 3141.9288 109.0754 0.0000 52010.5378 -108702.3147 298.9053 -160712.8526 -108348.7216 299.0363 21.4326 50.7542 765501.3414 3.8333 3.6463 PRESSURE: 431320 92.1035 -65.1789 -142.989 -11.1741 -102.347 -89.3567 -133.843 -56.6838 283.31 GPRESSURE: 431320 163.073 -196.207 -97.0747 64.674 -114.895 21.6494 -174.618 -140.386 302.04 PRESSAVG: 431320 -58.0714 14.5501 35.5777 57.6507 134.17 -32.9903 57.5224 -24.5116 72.9009 GPRESSAVG: 431320 -53.6832 7.81565 35.643 60.2159 127.879 -20.6331 55.4952 -41.3219 76.5625 TIMING: 431320 CPU: 1374.48, 0.00310203/step Wall: 1374.48, 0.00310203/step, 0.0591798 hours remaining, 240.132812 MB of memory in use. ENERGY: 431320 4013.5137 20398.1375 14530.3504 254.4378 -203363.3040 3184.7555 124.8919 0.0000 52158.7560 -108698.4612 299.7571 -160857.2172 -108337.7979 299.4643 91.0223 116.7394 765924.9031 49.6663 50.2526 PRESSURE: 431360 -331.746 -300.179 -227.978 -237.6 43.2097 69.7985 -267.806 179.978 -134.748 GPRESSURE: 431360 -328.934 -219.358 -203.607 -207.498 69.0804 33.0636 -182.521 212.21 -78.0574 PRESSAVG: 431360 -53.5166 -79.9722 -49.2395 -19.5713 36.4284 -74.318 -64.787 13.3314 -1.47201 GPRESSAVG: 431360 -56.7969 -94.966 -45.275 -16.2328 41.0851 -83.4921 -68.5199 34.6484 -2.64865 TIMING: 431360 CPU: 1374.61, 0.00310501/step Wall: 1374.61, 0.00310501/step, 0.0592022 hours remaining, 240.132812 MB of memory in use. ENERGY: 431360 4021.9858 20475.4801 14567.8994 240.0104 -203145.8840 3118.5927 128.3683 0.0000 51830.2961 -108763.2512 297.8694 -160593.5473 -108397.6780 298.8354 -141.0947 -112.6369 766506.3585 -6.1867 -6.1202 PRESSURE: 431400 -84.2711 165.056 -83.7044 191.684 -61.9164 -74.1287 -138.052 -24.2546 -55.9541 GPRESSURE: 431400 -114.925 115.893 -63.2753 127.363 18.9496 -72.0874 -153.996 115.256 -45.3832 PRESSAVG: 431400 -25.036 -14.5605 19.9679 31.1598 31.3748 73.1829 -37.2982 159.585 13.3382 GPRESSAVG: 431400 -23.7675 -10.9012 11.9176 36.0441 30.0476 76.3885 -38.8907 148.988 13.1308 TIMING: 431400 CPU: 1374.73, 0.00308052/step Wall: 1374.73, 0.00308052/step, 0.058701 hours remaining, 240.132812 MB of memory in use. ENERGY: 431400 3986.9400 20450.8130 14578.1838 259.8115 -203275.0580 3122.1704 120.8080 0.0000 52086.9791 -108669.3520 299.3446 -160756.3311 -108301.3227 298.9962 -67.3806 -47.1195 764845.3275 6.5590 6.4703 PRESSURE: 431440 -111.266 -18.4054 122.609 -30.901 11.8102 115.824 71.5362 161.448 -190.619 GPRESSURE: 431440 -30.6919 29.1914 117.899 -47.1945 -69.6347 147.981 29.3366 54.4258 -89.3023 PRESSAVG: 431440 -16.9227 12.5691 -61.0688 18.6991 16.5339 25.4629 -110.589 69.7149 23.9522 GPRESSAVG: 431440 -20.1417 10.9323 -57.359 11.4682 17.2788 26.2195 -105.372 61.9878 27.9801 TIMING: 431440 CPU: 1374.85, 0.00309456/step Wall: 1374.85, 0.00309457/step, 0.0589343 hours remaining, 240.132812 MB of memory in use. ENERGY: 431440 3892.2725 20479.2619 14512.1645 230.3461 -203011.7664 2996.3519 119.4594 0.0000 52098.0824 -108683.8277 299.4084 -160781.9101 -108319.0061 299.4289 -96.6917 -63.2096 765253.3349 7.8545 8.3724 PRESSURE: 431480 -213.646 -84.7654 195.492 -98.3667 216.514 25.6625 180.363 84.019 70.3734 GPRESSURE: 431480 -203.933 -132.412 83.08 -49.3611 314.713 -3.7096 357.865 54.687 45.6058 PRESSAVG: 431480 -5.0583 -28.8666 72.9568 -48.2049 -59.4453 86.7593 42.5466 133.703 28.4868 GPRESSAVG: 431480 -0.97803 -25.7218 70.7191 -47.406 -62.8871 86.3996 43.4564 140.589 27.6389 TIMING: 431480 CPU: 1374.98, 0.00310544/step Wall: 1374.98, 0.00310544/step, 0.0591069 hours remaining, 240.132812 MB of memory in use. ENERGY: 431480 4024.6626 20451.1158 14526.6236 267.0432 -203050.9161 2983.6328 111.5608 0.0000 52096.1779 -108590.0995 299.3975 -160686.2774 -108223.2789 299.0361 24.4140 52.1285 765130.8212 -12.0056 -12.0754 PRESSURE: 431520 170.19 -7.21502 18.0673 -31.8332 137.742 -126.212 23.0272 -111.294 -10.0966 GPRESSURE: 431520 258.418 -28.5035 -31.0176 58.859 65.1352 -122.562 54.8493 -50.1979 52.9152 PRESSAVG: 431520 -51.1838 10.4142 -10.4671 -3.11418 12.8844 -50.9374 -14.437 -13.1303 -1.72646 GPRESSAVG: 431520 -53.5545 9.05305 -13.7029 -9.4162 18.0167 -55.0899 -20.6449 -18.2024 -6.37568 TIMING: 431520 CPU: 1375.1, 0.00311507/step Wall: 1375.1, 0.00311507/step, 0.0592556 hours remaining, 240.132812 MB of memory in use. ENERGY: 431520 4000.1560 20305.6003 14450.6611 265.5205 -203133.1669 3125.4762 110.4476 0.0000 52355.4987 -108519.8065 300.8878 -160875.3053 -108157.1696 299.8324 99.2784 125.4894 764884.8650 -13.3420 -13.9712 PRESSURE: 431560 282.014 103.571 35.5316 106.8 -62.7852 156.029 87.3968 76.1732 126.044 GPRESSURE: 431560 314.428 139.741 30.3459 -46.0631 -12.4128 267.616 54.2086 113.921 125.435 PRESSAVG: 431560 107.508 32.2367 -25.3181 23.1781 93.123 16.9048 2.31257 -23.5774 -9.63895 GPRESSAVG: 431560 112.652 32.49 -18.0845 24.3436 87.8105 19.1016 11.9133 -16.911 -9.63957 TIMING: 431560 CPU: 1375.23, 0.00313259/step Wall: 1375.23, 0.00313258/step, 0.0595539 hours remaining, 240.132812 MB of memory in use. ENERGY: 431560 4027.6815 20481.0032 14527.4135 282.3965 -203405.5682 3329.9704 106.4266 0.0000 52158.3974 -108492.2790 299.7550 -160650.6764 -108136.9606 300.7178 115.0910 142.4834 764299.5688 63.6640 63.6078 PRESSURE: 431600 -366.493 -186.623 -111.489 -150.304 -192.908 -146.293 -5.92508 -255.818 -4.16712 GPRESSURE: 431600 -328.082 -189.54 -112.005 -143.72 -183.044 -56.3364 62.4603 -231.349 31.4814 PRESSAVG: 431600 39.2405 -73.0163 32.5925 -53.5558 57.9441 101.03 119.576 15.7133 43.4962 GPRESSAVG: 431600 34.6125 -65.8087 23.8698 -55.6893 57.7622 113.009 119.434 8.513 47.7685 TIMING: 431600 CPU: 1375.35, 0.00313224/step Wall: 1375.35, 0.00313224/step, 0.0595125 hours remaining, 240.132812 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: 431600 3970.7749 20649.6900 14501.3598 232.8051 -203449.7314 3293.9507 118.1556 0.0000 52208.2565 -108474.7388 300.0416 -160682.9954 -108117.6410 299.8525 -187.8563 -159.8813 765798.0184 46.8936 46.7144 PRESSURE: 431640 -300.058 -76.186 -132.044 -21.4709 -5.01245 120.372 -27.1406 7.23363 -300.144 GPRESSURE: 431640 -234.131 -70.136 -171.002 32.8932 -17.7674 91.2465 101.9 -57.421 -270.643 PRESSAVG: 431640 82.3745 23.7888 -96.6627 75.2166 108.816 55.7178 6.30202 -70.3731 69.2013 GPRESSAVG: 431640 80.9768 17.1921 -86.658 79.2925 108.512 39.9058 -13.3323 -66.6923 70.6531 TIMING: 431640 CPU: 1375.48, 0.00312599/step Wall: 1375.48, 0.00312599/step, 0.059359 hours remaining, 240.132812 MB of memory in use. ENERGY: 431640 4089.7658 20542.5668 14555.4714 227.4685 -203050.2626 3127.3075 117.1406 0.0000 51960.0083 -108430.5337 298.6149 -160390.5419 -108066.0952 299.7111 -201.7382 -174.1806 765525.3189 86.7972 86.7139 PRESSURE: 431680 271.58 -146.472 -181.857 -123.506 -396.598 161.549 -102.803 90.9286 -342.13 GPRESSURE: 431680 325.005 -53.8346 -179.842 -133.105 -398.415 203.082 -71.4063 10.9718 -301.877 PRESSAVG: 431680 33.6844 -123.871 -10.7919 -95.6808 -0.176754 54.8016 90.791 -40.5298 28.9493 GPRESSAVG: 431680 37.0138 -123.685 -19.5978 -92.8929 3.63129 50.3874 115.332 -43.9279 21.4109 TIMING: 431680 CPU: 1375.6, 0.00311423/step Wall: 1375.6, 0.00311423/step, 0.0591012 hours remaining, 240.132812 MB of memory in use. ENERGY: 431680 4085.7738 20501.8844 14595.2779 234.1508 -202991.8033 2875.0837 117.0974 0.0000 52087.7425 -108494.7928 299.3490 -160582.5353 -108136.8511 299.1952 -155.7162 -125.0957 765232.2433 20.8190 20.6853 PRESSURE: 431720 -260.556 -158.434 1.49397 -155.681 114.332 -102.281 14.541 -113.811 439.857 GPRESSURE: 431720 -195.158 -158.376 -35.2099 -103.624 149.174 -11.0823 50.1582 -34.0461 433.04 PRESSAVG: 431720 61.6206 1.91837 -35.8923 19.3695 -47.5548 49.1607 14.2701 10.3214 -62.5398 GPRESSAVG: 431720 56.6021 3.6797 -31.8596 27.0079 -51.8454 54.3304 5.15007 23.6354 -53.3417 TIMING: 431720 CPU: 1375.73, 0.00309874/step Wall: 1375.73, 0.00309874/step, 0.0587728 hours remaining, 240.132812 MB of memory in use. ENERGY: 431720 4009.2721 20571.3978 14520.1463 244.8950 -203190.8057 3222.2370 116.1431 0.0000 51998.9492 -108507.7651 298.8387 -160506.7142 -108163.3215 299.7830 97.8777 129.0186 765055.2111 -16.1580 -16.1950 PRESSURE: 431760 269.517 -158.523 0.233968 -181.279 46.7082 -45.4162 -18.4985 4.45079 -24.3738 GPRESSURE: 431760 332.605 -254.112 -79.5028 -169.951 60.5928 -20.3071 -39.7772 -34.8376 -32.7113 PRESSAVG: 431760 30.5917 -64.445 -38.1898 -70.6787 -72.2068 64.637 -49.2894 88.6282 75.4718 GPRESSAVG: 431760 40.5248 -65.3372 -40.7847 -80.6178 -73.2227 67.9676 -49.0423 77.5741 65.1699 TIMING: 431760 CPU: 1375.85, 0.00310795/step Wall: 1375.85, 0.00310795/step, 0.0589129 hours remaining, 240.132812 MB of memory in use. ENERGY: 431760 3971.6027 20688.7007 14585.3541 245.3202 -202942.8334 2961.2319 117.9891 0.0000 51821.0263 -108551.6085 297.8162 -160372.6348 -108194.3031 298.6735 97.2837 120.1620 766550.4394 11.2856 10.8240 PRESSURE: 431800 -103.213 227.886 226.929 203.047 25.5513 333.916 194.515 313.854 130.583 GPRESSURE: 431800 -97.1701 224.709 143.79 152.401 98.0107 284.061 167.788 335.607 122.124 PRESSAVG: 431800 -87.7789 -25.8787 83.5323 -56.6054 -70.7823 -22.4278 54.3024 -2.71529 -55.0166 GPRESSAVG: 431800 -96.3992 -24.7811 95.6653 -58.0131 -64.9402 -18.1707 33.491 -3.77308 -50.6136 TIMING: 431800 CPU: 1375.98, 0.00314041/step Wall: 1375.98, 0.00314041/step, 0.0594933 hours remaining, 240.132812 MB of memory in use. ENERGY: 431800 4012.1684 20535.6430 14574.8614 249.1728 -203320.6701 3264.8528 118.2341 0.0000 52048.2742 -108517.4634 299.1221 -160565.7376 -108156.1052 299.0306 17.6403 40.9882 765572.1851 -71.1926 -70.6510 PRESSURE: 431840 -118.596 -182.418 45.9648 -193.217 249.685 128.602 33.5005 136.939 135.699 GPRESSURE: 431840 -22.1513 -180.16 -18.577 -201.745 249.25 90.7489 59.5896 160.487 88.4508 PRESSAVG: 431840 -98.1737 -89.1946 7.0162 -102.247 194.536 32.1928 -23.3093 15.934 -7.59235 GPRESSAVG: 431840 -91.9764 -78.9167 -12.2354 -105.608 190.685 29.481 -4.83147 14.3319 -9.74821 TIMING: 431840 CPU: 1376.1, 0.00308935/step Wall: 1376.1, 0.00308935/step, 0.0584916 hours remaining, 240.132812 MB of memory in use. ENERGY: 431840 4130.2620 20699.6806 14536.6847 250.4965 -203309.3536 3080.3352 106.4271 0.0000 52083.6862 -108421.7813 299.3257 -160505.4675 -108071.8520 299.8594 88.9293 105.1832 764635.3989 29.5899 29.6533 PRESSURE: 431880 -220.261 -201.804 -1.66296 -179.807 -1.90509 -162.738 -16.6465 -145.276 -29.1354 GPRESSURE: 431880 -156.835 -273.924 -4.65803 -170.135 23.7564 -176.407 26.4514 -196.592 -16.8724 PRESSAVG: 431880 -54.8655 -72.4891 37.8598 -68.5323 69.0806 -25.9236 32.4005 -5.59375 -2.5013 GPRESSAVG: 431880 -54.581 -73.1362 51.6834 -67.459 66.9586 -30.6864 35.3015 -9.54203 0.558657 TIMING: 431880 CPU: 1376.22, 0.0030861/step Wall: 1376.22, 0.0030861/step, 0.0583959 hours remaining, 240.132812 MB of memory in use. ENERGY: 431880 4002.4685 20584.7986 14589.4135 228.1234 -202951.9643 2835.2121 109.0244 0.0000 52134.5109 -108468.4127 299.6178 -160602.9236 -108109.8056 299.4231 -83.7673 -49.9836 765936.2813 3.9046 4.3121 PRESSURE: 431920 -171.828 -207.1 -116.967 -113.074 111.55 121.789 -64.9952 119.167 -377.419 GPRESSURE: 431920 -156.466 -75.8487 -168.044 -37.3827 165.013 196.833 -63.9416 87.9786 -390.986 PRESSAVG: 431920 -125.031 -182.062 -28.6541 -125.886 103.48 -45.4311 -12.317 -46.0411 -17.3074 GPRESSAVG: 431920 -127.264 -185.269 -34.1293 -120.925 105.356 -34.9714 -26.7197 -48.2259 -15.479 TIMING: 431920 CPU: 1376.35, 0.00309198/step Wall: 1376.35, 0.00309197/step, 0.0584726 hours remaining, 240.132812 MB of memory in use. ENERGY: 431920 4055.8274 20656.9637 14570.7900 240.5006 -203096.0719 3049.9264 115.1345 0.0000 51968.4909 -108438.4383 298.6636 -160406.9292 -108082.2214 299.1322 -145.8990 -127.4798 765760.6129 -12.9528 -12.4623 PRESSURE: 431960 -441.555 10.4162 173.959 113.024 16.2407 92.5227 263.675 84.1863 -359.988 GPRESSURE: 431960 -402.794 20.3879 93.6519 33.4255 48.0855 56.368 343.538 30.0174 -326.695 PRESSAVG: 431960 -67.4382 -66.0609 -2.0307 44.5819 35.1173 -7.70879 79.9872 -13.7478 14.2035 GPRESSAVG: 431960 -66.1825 -79.6841 0.382178 42.8678 35.0166 -19.5121 84.4448 -2.20224 11.7406 TIMING: 431960 CPU: 1376.47, 0.00311055/step Wall: 1376.47, 0.00311055/step, 0.0587894 hours remaining, 240.132812 MB of memory in use. ENERGY: 431960 4095.5934 20507.6579 14643.0377 249.8127 -203155.8624 3140.8400 117.6427 0.0000 51813.7571 -108587.5210 297.7744 -160401.2781 -108231.6289 299.0886 -261.7675 -227.1344 765921.0700 -6.0391 -6.4751 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: 432000 -35.3245 -178.984 41.7354 -144.635 -158.776 -15.4748 120.541 -47.5618 429.087 GPRESSURE: 432000 -22.598 -157.733 32.7565 -57.5372 -46.7156 113.381 243.549 -132.638 367.621 PRESSAVG: 432000 -56.5558 -117.477 -45.9131 -49.1728 117.328 -2.69486 39.011 -18.6645 -22.494 GPRESSAVG: 432000 -58.8302 -115.492 -43.9329 -47.417 120.983 -2.56273 42.5279 -11.5237 -22.4415 TIMING: 432000 CPU: 1376.68, 0.00518604/step Wall: 1376.68, 0.00518604/step, 0.0979586 hours remaining, 240.257812 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: 432000 4010.7439 20563.0034 14511.6542 260.3237 -202880.0459 2945.8599 115.1649 0.0000 51985.8670 -108487.4290 298.7635 -160473.2961 -108134.9873 298.9612 78.3288 99.4357 765424.7533 12.7595 13.2371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 432000 PRESSURE: 432040 -20.9292 -220.423 -102.642 -232.583 73.6569 -69.7262 -43.2351 -128.719 -70.7803 GPRESSURE: 432040 73.2722 -169.625 -61.5531 -278.952 2.56614 -44.3746 48.7721 -92.2084 -4.54822 PRESSAVG: 432040 76.6029 -18.2555 -126.92 -8.58917 -73.9191 -68.1676 -60.3327 -116.561 51.9137 GPRESSAVG: 432040 77.7357 -12.6619 -129.9 -15.4699 -79.9176 -74.7479 -56.589 -123.072 55.0163 TIMING: 432040 CPU: 1376.81, 0.00323632/step Wall: 1376.81, 0.00323632/step, 0.0610946 hours remaining, 240.257812 MB of memory in use. ENERGY: 432040 3989.1779 20497.5284 14544.4345 236.4996 -202993.2459 3010.2130 119.9847 0.0000 52006.3622 -108589.0456 298.8813 -160595.4078 -108227.2055 298.9407 -6.0175 23.7634 765016.3931 18.1992 17.6114 PRESSURE: 432080 259.112 123.892 -136.303 85.1881 103.808 86.708 -74.387 134.831 -6.72941 GPRESSURE: 432080 247.655 133.499 -136.461 136.913 152.407 166.83 -111.889 141.341 27.4726 PRESSAVG: 432080 -61.2213 35.2137 -40.7476 1.99776 23.6441 -25.3055 12.2624 -46.4541 -95.9421 GPRESSAVG: 432080 -58.263 26.9359 -36.6485 16.4431 21.0689 -10.3878 6.41183 -60.0533 -96.2547 TIMING: 432080 CPU: 1376.93, 0.0031179/step Wall: 1376.93, 0.0031179/step, 0.0588243 hours remaining, 240.257812 MB of memory in use. ENERGY: 432080 3980.0480 20477.4832 14547.6357 234.6066 -203070.9720 3176.0235 117.4411 0.0000 52019.3408 -108518.3932 298.9559 -160537.7339 -108155.9233 299.2561 118.7301 142.5116 764342.3112 -44.5064 -44.4829 PRESSURE: 432120 97.0712 -55.2122 -175.66 -36.9032 478.9 -352.665 -61.4482 -236.829 -376.044 GPRESSURE: 432120 134.915 -20.9579 -114.029 -132.636 390.04 -462.662 -26.7706 -82.1624 -255.186 PRESSAVG: 432120 69.8304 43.185 -56.0354 30.6853 -79.6161 -98.9536 28.8353 -13.2159 38.7529 GPRESSAVG: 432120 66.7695 53.3952 -55.4527 26.933 -73.6053 -112.783 32.327 0.325458 36.1787 TIMING: 432120 CPU: 1377.06, 0.00310753/step Wall: 1377.06, 0.00310753/step, 0.0585942 hours remaining, 240.257812 MB of memory in use. ENERGY: 432120 3954.3713 20635.8935 14557.3485 247.3444 -203068.3289 3046.1101 131.1539 0.0000 52105.7591 -108390.3481 299.4525 -160496.1072 -108024.8700 299.0514 66.6425 89.9232 764512.5042 9.6558 9.7810 PRESSURE: 432160 -39.0142 -305.531 2.5639 -293.862 -521.191 1.39093 86.3412 114.053 71.7146 GPRESSURE: 432160 -3.97779 -187.879 23.9147 -207.223 -455.273 -71.7122 58.6402 75.1673 53.3488 PRESSAVG: 432160 -56.4839 -54.2288 -24.8442 -36.0885 -65.8636 -48.5517 82.0499 69.9987 23.361 GPRESSAVG: 432160 -60.5629 -59.0433 -32.4597 -44.6565 -63.423 -33.4069 80.2096 67.5903 23.3327 TIMING: 432160 CPU: 1377.18, 0.00311035/step Wall: 1377.18, 0.00311036/step, 0.0586129 hours remaining, 240.257812 MB of memory in use. ENERGY: 432160 4082.4945 20458.7856 14537.2088 258.9681 -202734.3809 2744.8399 117.1241 0.0000 52194.8096 -108340.1502 299.9643 -160534.9598 -107974.5932 299.3451 -162.8301 -135.3005 765696.5778 -32.9955 -33.5511 PRESSURE: 432200 -246.384 120.595 -61.0055 119.441 -216.432 -253.233 58.5038 -145.455 -225.052 GPRESSURE: 432200 -251.039 40.9069 44.4992 -5.21248 -200.998 -167.301 79.2479 -117.395 -150.071 PRESSAVG: 432200 -49.0027 9.43442 -48.9976 16.5725 55.5186 -126.209 54.8077 -10.1625 -21.2353 GPRESSAVG: 432200 -42.1177 17.9546 -48.2922 27.968 49.0044 -133.409 61.7543 -14.6744 -19.9709 TIMING: 432200 CPU: 1377.31, 0.00312131/step Wall: 1377.31, 0.00312131/step, 0.0587846 hours remaining, 240.257812 MB of memory in use. ENERGY: 432200 4124.8903 20488.3563 14514.8911 236.6514 -202987.8713 2982.7896 126.2438 0.0000 52152.0610 -108361.9877 299.7186 -160514.0487 -108010.7885 299.8991 -229.2894 -200.7029 765327.9657 -4.9065 -4.3614 PRESSURE: 432240 -228.554 124.875 -141.036 116.737 -51.5735 65.88 -74.9067 170.166 317.154 GPRESSURE: 432240 -133.002 285.464 -258.155 -22.9105 -59.6283 37.9477 -38.3485 114.741 291.858 PRESSAVG: 432240 -82.5604 136.779 -83.4391 125.184 -47.482 -202.568 1.45817 -106.51 47.9117 GPRESSAVG: 432240 -80.4735 124.876 -82.5248 119.632 -51.6443 -198.392 13.0526 -99.1727 47.4592 TIMING: 432240 CPU: 1377.43, 0.00312274/step Wall: 1377.43, 0.00312274/step, 0.0587769 hours remaining, 240.257812 MB of memory in use. ENERGY: 432240 3986.5544 20568.0556 14601.5430 277.7348 -202744.7263 2883.5238 116.8391 0.0000 51905.4158 -108405.0597 298.3011 -160310.4755 -108038.4613 298.6538 12.3421 33.0760 767161.8237 -27.3769 -28.2195 PRESSURE: 432280 -154.062 88.7303 -226.896 103.105 -55.786 -28.7227 -218.318 92.6362 -188.735 GPRESSURE: 432280 -57.4433 129.164 -292.887 176.444 -33.7906 12.5163 -134.939 195.321 -228.263 PRESSAVG: 432280 -22.9375 19.6361 -2.58678 22.0104 36.0527 40.2047 30.5339 149.903 -94.0619 GPRESSAVG: 432280 -25.9122 28.0891 4.71011 23.3811 44.3651 39.7901 10.7998 146.966 -100.115 TIMING: 432280 CPU: 1377.56, 0.00310263/step Wall: 1377.56, 0.00310263/step, 0.058364 hours remaining, 240.257812 MB of memory in use. ENERGY: 432280 4014.5259 20515.2074 14587.0686 276.5032 -202755.9679 2882.3042 112.6954 0.0000 52049.0266 -108318.6366 299.1265 -160367.6633 -107959.0369 298.9066 -132.8610 -106.4988 766658.7585 -26.9822 -27.2208 LDB: ============= START OF LOAD BALANCING ============== 1390.75 LDB: ============== END OF LOAD BALANCING =============== 1390.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1390.75 PRESSURE: 432320 -137.183 25.7188 -153.348 26.6449 105.697 -85.4533 -225.998 -16.7251 -19.9992 GPRESSURE: 432320 -163.405 -36.1582 -133.352 -67.1134 146.34 -66.0992 -112.912 -126.808 26.4136 PRESSAVG: 432320 42.5613 79.2148 -36.2478 84.9271 -2.68107 -96.3731 -69.8293 -0.761243 32.0515 GPRESSAVG: 432320 38.9583 68.9765 -42.9882 83.5749 -0.578158 -96.6448 -61.1304 -2.54628 32.5739 TIMING: 432320 CPU: 1377.68, 0.00319438/step Wall: 1377.68, 0.00319438/step, 0.0600544 hours remaining, 238.378906 MB of memory in use. ENERGY: 432320 3975.5703 20521.1226 14525.0349 266.5033 -203217.0948 3267.6998 113.3342 0.0000 52163.6181 -108384.2116 299.7850 -160547.8297 -108020.4197 299.5728 -17.1616 3.1162 764445.6839 23.9772 23.6514 PRESSURE: 432360 -81.6114 -121.189 45.5614 -90.6734 18.738 248.606 41.9114 275.433 24.1976 GPRESSURE: 432360 29.8316 -35.555 -6.50687 -10.3211 -0.0942253 308.393 79.7802 141.344 -1.32616 PRESSAVG: 432360 -27.1385 -41.1392 -36.9898 -18.0038 63.5806 20.1397 -74.0673 79.8797 -101.879 GPRESSAVG: 432360 -29.8516 -40.4891 -40.7168 -6.12794 62.3453 22.3421 -77.5414 77.8663 -98.0624 TIMING: 432360 CPU: 1377.81, 0.00311796/step Wall: 1377.81, 0.00311796/step, 0.058583 hours remaining, 238.578125 MB of memory in use. ENERGY: 432360 4047.2741 20489.1978 14575.3590 244.3779 -203104.1018 3062.6811 110.2933 0.0000 52134.8090 -108440.1096 299.6195 -160574.9186 -108071.4468 299.2454 -12.8919 9.4704 765471.4267 -21.8122 -21.8562 LDB: ============= START OF LOAD BALANCING ============== 1391.07 LDB: Largest compute 7021 load 0.028521 is 14.5% of average load 0.196159 LDB: Average compute 0.004395 is 2.2% of average load 0.196159 LDB: TIME 1391.07 LOAD: AVG 0.196159 MAX 0.216839 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.578 MB LDB: TIME 1391.07 LOAD: AVG 0.196159 MAX 0.216839 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.633 MB LDB: TIME 1391.07 LOAD: AVG 0.196159 MAX 0.216839 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.633 MB LDB: ============== END OF LOAD BALANCING =============== 1391.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1391.08 PRESSURE: 432400 -379.071 68.5228 -138.266 47.3398 -53.5796 -170.337 -69.3996 -170.15 228.85 GPRESSURE: 432400 -301.385 55.883 -147.977 95.5115 7.45188 -138.623 -53.1846 1.72945 167.085 PRESSAVG: 432400 81.1612 -30.7991 19.2352 -29.5628 72.301 -16.1063 52.5308 -6.41529 57.6328 GPRESSAVG: 432400 82.2798 -27.5242 25.989 -39.5275 70.2855 -22.1869 54.3295 12.0502 58.916 TIMING: 432400 CPU: 1377.95, 0.00344923/step Wall: 1377.95, 0.00344924/step, 0.064769 hours remaining, 239.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 432400 4065.9650 20503.0183 14497.0892 233.2313 -203092.5984 2944.0329 118.9369 0.0000 52316.5386 -108413.7861 300.6639 -160730.3247 -108052.6591 300.0914 -67.9334 -42.2825 764530.3874 70.3650 70.4937 PRESSURE: 432440 -27.1781 -42.2422 15.1558 -45.5417 38.6276 113.147 159.02 115.746 -142.519 GPRESSURE: 432440 -63.8467 -37.4294 68.1156 -29.4017 97.4559 145.575 111.305 151.226 -95.2535 PRESSAVG: 432440 -63.0186 43.5959 5.36583 29.9337 36.5815 -54.4157 117.683 -57.5771 -22.2693 GPRESSAVG: 432440 -67.31 44.5005 0.293983 29.4689 37.8332 -43.4467 110.002 -79.8112 -19.8252 TIMING: 432440 CPU: 1378.07, 0.00314291/step Wall: 1378.07, 0.00314291/step, 0.058982 hours remaining, 239.222656 MB of memory in use. ENERGY: 432440 4026.5223 20624.6583 14560.1853 255.3116 -203205.3322 3122.4254 119.0913 0.0000 52065.7387 -108431.3995 299.2225 -160497.1381 -108072.5101 299.5698 -43.6897 -20.5481 763195.1920 -16.2355 -16.4340 PRESSURE: 432480 54.6948 266.703 -219.196 275.534 -92.9022 8.37534 -68.4955 -25.4672 70.9413 GPRESSURE: 432480 44.7561 161.458 -248.049 308.443 -39.1906 -21.1976 -2.02641 -86.611 114.082 PRESSAVG: 432480 114.4 67.2041 -51.2142 67.6645 47.4321 -75.0802 103.61 -91.6068 21.9039 GPRESSAVG: 432480 123.283 65.7546 -48.737 66.694 43.2295 -84.9664 110.18 -79.562 17.8209 TIMING: 432480 CPU: 1378.2, 0.00313688/step Wall: 1378.2, 0.00313688/step, 0.0588339 hours remaining, 239.222656 MB of memory in use. ENERGY: 432480 4042.2112 20613.8698 14593.0457 249.8499 -203118.6481 3105.5490 117.3792 0.0000 52014.5906 -108382.1527 298.9286 -160396.7433 -108020.1735 299.9859 10.9113 39.8825 763805.4772 61.2453 61.4444 PRESSURE: 432520 46.8965 9.01122 43.2855 34.0689 -62.9229 80.1038 160.731 6.57379 294.465 GPRESSURE: 432520 84.1049 5.79213 -14.616 65.698 -27.9071 155.002 47.4407 -108.513 303.923 PRESSAVG: 432520 1.59308 68.4758 -71.5477 92.0386 -65.252 13.9366 64.9903 -46.7484 20.5384 GPRESSAVG: 432520 -7.97004 71.8008 -73.2309 96.1127 -58.8822 16.9074 52.3775 -58.207 22.8326 TIMING: 432520 CPU: 1378.32, 0.00313584/step Wall: 1378.32, 0.00313584/step, 0.0587796 hours remaining, 239.292969 MB of memory in use. ENERGY: 432520 4030.6208 20338.5823 14598.4041 257.2276 -202980.8906 3090.8266 123.0900 0.0000 52019.2446 -108522.8946 298.9553 -160542.1392 -108160.8431 299.2799 92.8129 120.0403 764544.9263 -14.3735 -14.6732 PRESSURE: 432560 -402.164 -176.754 -177.29 -184.544 -15.0773 -80.5458 -137.422 -125.576 -295.402 GPRESSURE: 432560 -332.88 -145.902 -132.292 -198.46 13.5946 -57.5474 -343.319 -14.1349 -319.415 PRESSAVG: 432560 18.6448 -74.2877 -125.706 -64.7153 11.4874 -87.7475 -43.0484 -141.772 50.7263 GPRESSAVG: 432560 26.0095 -66.911 -125.025 -65.4623 7.38477 -87.1915 -31.145 -134.499 48.9932 TIMING: 432560 CPU: 1378.45, 0.00310714/step Wall: 1378.45, 0.00310714/step, 0.0582071 hours remaining, 239.292969 MB of memory in use. ENERGY: 432560 3958.6286 20551.5811 14569.7548 236.7324 -202727.2220 2725.3911 120.8763 0.0000 52174.0730 -108390.1846 299.8451 -160564.2576 -108024.1549 299.2414 -237.5477 -212.8998 765365.6467 26.9528 27.4625 PRESSURE: 432600 -375.07 -65.8343 -10.4628 -49.0439 -51.2182 -141.014 -48.1869 -161.741 -565.272 GPRESSURE: 432600 -323.628 -46.284 7.68274 -106.73 -12.4557 -84.7126 -71.2605 -327.908 -569.055 PRESSAVG: 432600 -53.642 57.6523 85.5138 61.0635 194.792 -48.5836 81.5269 -79.3095 -13.7951 GPRESSAVG: 432600 -58.1052 52.327 91.9134 55.9276 198.667 -54.051 74.4217 -78.1182 -14.3843 TIMING: 432600 CPU: 1378.57, 0.00309798/step Wall: 1378.57, 0.00309797/step, 0.0580009 hours remaining, 239.363281 MB of memory in use. ENERGY: 432600 4027.7630 20566.5006 14593.1325 210.7042 -202741.7289 2704.3782 125.7714 0.0000 52192.7338 -108320.7451 299.9524 -160513.4790 -107956.3012 299.9633 -330.5202 -301.7129 765777.5337 42.4518 42.0592 PRESSURE: 432640 -138.217 84.7071 60.7897 138.185 -358.241 -148.972 -25.9956 -194.821 362.324 GPRESSURE: 432640 -70.6074 4.25206 80.0643 128.869 -252.528 -194.338 26.4326 -191.334 253.806 PRESSAVG: 432640 -70.4587 -9.76785 -12.1129 26.0663 95.4978 6.67216 -77.006 -21.2644 -2.53458 GPRESSAVG: 432640 -64.8524 -9.91994 -20.0604 27.6654 92.0943 11.031 -71.7284 -24.6941 -2.42461 TIMING: 432640 CPU: 1378.7, 0.00312717/step Wall: 1378.7, 0.00312717/step, 0.0585128 hours remaining, 239.363281 MB of memory in use. ENERGY: 432640 4008.5797 20409.6758 14550.2011 250.3463 -202270.4024 2725.1415 117.9892 0.0000 51866.1686 -108342.3002 298.0756 -160208.4688 -107982.1306 299.4036 -44.7114 -23.1098 766222.2404 7.5015 8.2724 PRESSURE: 432680 26.182 -88.8117 396.162 -64.2357 -124.627 -116.016 266.723 -158.912 -503.215 GPRESSURE: 432680 28.4595 -20.4112 325.93 -83.4253 -89.9524 -73.8475 288.833 -154.147 -450.387 PRESSAVG: 432680 133.058 -77.2208 105.835 -37.5824 -108.861 -45.5459 8.7191 -93.6094 -17.0393 GPRESSAVG: 432680 133.909 -91.5261 109.169 -29.3418 -108.129 -46.1352 6.32128 -91.6969 -18.5542 TIMING: 432680 CPU: 1378.82, 0.00316986/step Wall: 1378.82, 0.00316986/step, 0.0592764 hours remaining, 239.363281 MB of memory in use. ENERGY: 432680 3991.9156 20574.3592 14558.2759 239.0556 -202933.1540 2961.1675 109.1079 0.0000 52261.2765 -108237.9957 300.3463 -160499.2722 -107873.2425 299.4659 -200.5531 -170.6267 765136.4566 2.3860 2.4085 PRESSURE: 432720 300.165 116.836 282.847 139.664 217.172 333.36 150.503 258.177 34.1175 GPRESSURE: 432720 377.691 139.129 357.012 167.473 170.858 366.888 56.8183 298.21 78.787 PRESSAVG: 432720 -68.8995 -86.8561 237.521 -66.5337 73.4879 62.5432 89.1228 11.4354 -5.04255 GPRESSAVG: 432720 -60.0802 -70.4015 232.289 -76.1574 60.9674 57.9089 97.0342 17.1775 -2.45096 TIMING: 432720 CPU: 1378.95, 0.0031792/step Wall: 1378.95, 0.0031792/step, 0.0594157 hours remaining, 239.363281 MB of memory in use. ENERGY: 432720 3971.5114 20635.6028 14569.4288 253.4563 -202771.8173 2862.8735 130.6957 0.0000 52111.6385 -108236.6103 299.4863 -160348.2488 -107878.6932 299.9564 183.8184 209.1117 764118.9364 -0.1514 -0.5213 PRESSURE: 432760 381.178 -47.0885 116.423 -11.0519 -207.421 -10.3602 120.525 -127.873 -325.174 GPRESSURE: 432760 406.105 -90.5112 131.327 14.1439 -222.056 -69.3023 9.5573 -115.003 -279.841 PRESSAVG: 432760 39.0219 118.235 104.168 147.739 -25.6484 169.861 27.5403 66.3405 -100.124 GPRESSAVG: 432760 26.0517 117.221 113.024 152.434 -8.95118 173.518 25.0008 62.3121 -103.097 TIMING: 432760 CPU: 1379.07, 0.00309375/step Wall: 1379.07, 0.00309374/step, 0.0577842 hours remaining, 239.363281 MB of memory in use. ENERGY: 432760 4005.6375 20390.9305 14615.7381 225.9796 -202564.7248 2706.6478 118.8488 0.0000 52368.3947 -108132.5478 300.9619 -160500.9426 -107773.1677 299.7786 -50.4725 -31.9308 764780.6397 -28.9169 -28.6654 PRESSURE: 432800 -322.962 0.525669 12.8669 46.3419 -380.752 103.695 90.0838 62.5619 334.901 GPRESSURE: 432800 -281.894 26.3355 69.3102 126.104 -308.692 70.2595 208.733 -26.0826 294.676 PRESSAVG: 432800 94.3877 -76.7087 116.776 -33.5188 -51.993 84.5489 176.419 3.15044 -67.5395 GPRESSAVG: 432800 96.2538 -78.5017 108.796 -31.8702 -53.7649 85.7072 170.994 0.700298 -68.0495 TIMING: 432800 CPU: 1379.2, 0.00309708/step Wall: 1379.2, 0.00309709/step, 0.0578124 hours remaining, 239.363281 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: 432800 3989.2092 20448.0614 14606.0437 253.4445 -202823.5784 2813.0187 121.2320 0.0000 52462.6462 -108129.9227 301.5035 -160592.5689 -107771.2326 300.8718 -122.9378 -98.6368 765325.0031 -8.3816 -8.5202 PRESSURE: 432840 165.41 -175.657 -251.393 -101.354 -335.73 -20.0536 -208.718 -2.29495 -92.9287 GPRESSURE: 432840 209.565 -266.072 -248.572 -24.2962 -313.32 0.704124 -88.8396 117.893 -82.1172 PRESSAVG: 432840 66.8025 -17.8124 -105.344 41.9835 -10.2028 91.4676 -35.2796 88.7828 -24.6235 GPRESSAVG: 432840 65.5812 -23.5572 -105.486 44.4489 -12.1412 97.0483 -19.8916 90.9917 -20.4171 TIMING: 432840 CPU: 1379.32, 0.00311388/step Wall: 1379.32, 0.00311388/step, 0.0580911 hours remaining, 239.363281 MB of memory in use. ENERGY: 432840 4015.1535 20464.7607 14577.8903 246.6684 -202970.3010 3065.8830 119.6949 0.0000 52344.1840 -108136.0661 300.8227 -160480.2501 -107766.2037 300.8731 -87.7496 -61.9573 765062.1377 10.6587 11.0076 PRESSURE: 432880 -64.2152 -139.596 195.573 -77.1743 68.0453 -38.3611 154.424 -14.1165 -198.291 GPRESSURE: 432880 -47.5933 -53.9922 238.732 -50.6477 52.1689 -52.912 23.7953 -109.36 -122.192 PRESSAVG: 432880 77.7843 -120.022 -20.0856 -47.4631 -28.4178 41.916 -21.3611 62.8079 50.6113 GPRESSAVG: 432880 83.6322 -116.336 -13.813 -53.1694 -31.4687 36.969 -32.9499 57.729 47.9468 TIMING: 432880 CPU: 1379.45, 0.00310593/step Wall: 1379.45, 0.00310593/step, 0.0579084 hours remaining, 239.363281 MB of memory in use. ENERGY: 432880 4058.5635 20510.7049 14656.8725 255.8952 -202745.7995 2884.9835 114.3874 0.0000 52183.9745 -108080.4181 299.9020 -160264.3926 -107712.6896 300.7699 -64.8204 -39.2053 766113.9411 33.3259 33.3701 PRESSURE: 432920 -223.766 2.12665 -21.5941 -17.2273 186.008 -118.619 -64.956 -93.3583 -33.7807 GPRESSURE: 432920 -292.251 -5.40259 33.3172 -84.5764 197.458 -125.225 2.3691 -77.3381 96.6362 PRESSAVG: 432920 -117.249 -75.3358 29.7039 -49.0156 57.1714 -12.5769 -17.225 10.1975 -8.42461 GPRESSAVG: 432920 -125.556 -72.5122 22.5616 -44.4158 61.1081 -7.39998 -14.1271 10.1839 -2.59937 TIMING: 432920 CPU: 1379.57, 0.00312789/step Wall: 1379.57, 0.00312789/step, 0.058283 hours remaining, 239.363281 MB of memory in use. ENERGY: 432920 4028.8528 20674.8430 14646.3185 258.5983 -202482.0454 2837.2151 119.1470 0.0000 51903.7380 -108013.3327 298.2915 -159917.0707 -107661.5789 299.9676 -23.8463 0.6142 766496.5306 -22.8342 -22.3492 PRESSURE: 432960 171.812 21.9534 157.328 -57.6568 -13.4851 -119.307 116.571 -135.362 -213.904 GPRESSURE: 432960 143.933 103.244 131.969 -73.6494 35.2945 -129.76 45.7802 -100.936 -160.673 PRESSAVG: 432960 -39.5079 -38.1047 132.013 -89.4383 1.68817 20.6793 86.0761 19.3169 -43.7972 GPRESSAVG: 432960 -33.7338 -36.7718 132.92 -105.004 -1.0583 11.3147 81.7848 20.5756 -45.5282 TIMING: 432960 CPU: 1379.7, 0.00311533/step Wall: 1379.7, 0.00311533/step, 0.0580143 hours remaining, 239.363281 MB of memory in use. ENERGY: 432960 3949.6728 20401.0837 14599.0365 270.4719 -202444.7522 2791.9414 128.2062 0.0000 52203.2532 -108101.0866 300.0128 -160304.3398 -107730.5144 299.7197 -18.5257 6.1849 766069.9233 -27.2057 -26.7734 PRESSURE: 433000 -12.4215 205.337 116.035 123.391 -198.586 -86.2941 110.156 -89.5538 -8.15748 GPRESSURE: 433000 -49.3051 100.67 160.568 171.793 -112.056 -82.6758 95.4799 -43.5805 26.0005 PRESSAVG: 433000 -52.6511 -2.31277 74.5126 -85.579 15.4119 -58.306 46.6001 -68.0679 -30.9148 GPRESSAVG: 433000 -57.8278 -2.3871 82.1058 -69.5256 23.545 -67.6679 56.8238 -50.5278 -33.5298 TIMING: 433000 CPU: 1379.82, 0.00316803/step Wall: 1379.82, 0.00316803/step, 0.0589606 hours remaining, 239.363281 MB of memory in use. ENERGY: 433000 3979.7443 20653.2865 14554.6306 257.6072 -202515.5252 2868.5556 114.3659 0.0000 52011.1121 -108076.2229 298.9086 -160087.3350 -107709.1841 299.9468 -73.0550 -45.1202 765470.2911 -22.7180 -22.6042 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 -356.39 44.9767 -342.282 -24.6733 8.73493 -105.033 -309.926 -92.2941 96.6127 GPRESSURE: 433040 -325.981 40.9643 -262.114 -69.2668 -48.0982 -83.9528 -246.688 -31.293 199.133 PRESSAVG: 433040 13.9169 130.1 19.399 51.2259 10.1831 25.2423 39.266 29.8338 93.8732 GPRESSAVG: 433040 21.8194 117.34 16.8949 51.3549 6.4175 39.4891 23.6757 12.7022 91.1352 TIMING: 433040 CPU: 1380.04, 0.005492/step Wall: 1380.04, 0.005492/step, 0.102151 hours remaining, 239.363281 MB of memory in use. ENERGY: 433040 3998.5356 20405.2100 14668.6021 246.5032 -202401.5436 2548.2467 115.3565 0.0000 52257.5205 -108161.5691 300.3247 -160419.0896 -107782.0316 299.3212 -83.6809 -58.3154 765334.4766 39.3244 39.7907 PRESSURE: 433080 411.809 -40.5193 -31.6467 -25.2681 42.9819 -204.756 -20.2178 -206.096 365.904 GPRESSURE: 433080 435.819 44.5181 86.8986 -63.8724 141.91 -244.262 31.1579 -184.958 316.163 PRESSAVG: 433080 59.4414 41.5813 9.57292 16.7015 -126.985 -142.079 38.2726 -136.028 -19.2033 GPRESSAVG: 433080 57.4811 53.3537 16.286 15.6151 -126.704 -149.753 49.4295 -133.701 -18.8388 TIMING: 433080 CPU: 1380.17, 0.00310121/step Wall: 1380.17, 0.00310122/step, 0.0576482 hours remaining, 239.363281 MB of memory in use. ENERGY: 433080 3983.3746 20595.0876 14624.3642 263.2882 -202854.6183 2973.8021 117.3474 0.0000 52183.3678 -108113.9864 299.8985 -160297.3542 -107745.6279 299.9961 273.5649 297.9641 764311.2430 -28.9157 -29.3539 PRESSURE: 433120 -145.606 -361.634 108.498 -334.814 23.0784 -125.992 70.0312 -117.566 406.321 GPRESSURE: 433120 -15.1719 -290.318 211.685 -307.182 0.992943 -115.257 87.8572 -94.3861 384.728 PRESSAVG: 433120 50.0689 -114.228 52.6574 -87.5227 56.796 -99.7504 44.1159 -87.5522 -1.10254 GPRESSAVG: 433120 46.055 -117.801 46.8344 -90.9922 62.6712 -96.2283 44.4773 -85.1396 -4.19405 TIMING: 433120 CPU: 1380.29, 0.00309402/step Wall: 1380.29, 0.00309402/step, 0.05748 hours remaining, 239.363281 MB of memory in use. ENERGY: 433120 4056.6891 20533.6899 14577.3645 251.2761 -203010.7701 3240.5380 117.0460 0.0000 52070.3936 -108163.7729 299.2493 -160234.1664 -107793.5088 300.3303 94.5979 123.5163 764495.6837 35.2541 34.8440 PRESSURE: 433160 -273.216 33.4623 -58.8273 56.2012 -325.179 37.3628 -56.6119 36.0273 223.138 GPRESSURE: 433160 -277.769 -68.5972 -35.7131 182.705 -218.488 -56.627 -34.5967 -96.5492 187.757 PRESSAVG: 433160 34.4446 -71.3447 -29.8313 -42.2528 81.5051 -119.543 -58.4347 -115.069 12.3514 GPRESSAVG: 433160 35.293 -76.8032 -41.9689 -39.3991 71.8626 -118.348 -57.9923 -115.923 19.0065 TIMING: 433160 CPU: 1380.42, 0.00311895/step Wall: 1380.42, 0.00311895/step, 0.0579085 hours remaining, 239.363281 MB of memory in use. ENERGY: 433160 4013.7430 20523.5612 14689.2758 236.1679 -202934.3393 2826.1628 105.5027 0.0000 52405.9127 -108134.0133 301.1775 -160539.9259 -107767.9734 300.5491 -125.0854 -102.8334 764537.4088 42.7671 42.0541 PRESSURE: 433200 -153.654 -162.246 -30.5068 -162.307 -75.4146 -223.535 -9.23252 -222.836 -273.882 GPRESSURE: 433200 -142.946 -164.025 -110.805 -97.3688 -63.5788 -155.66 110.277 -105.545 -212.962 PRESSAVG: 433200 -100.416 -75.9764 -49.8664 -63.7755 28.9837 -23.6987 -31.0267 -32.7372 -9.24769 GPRESSAVG: 433200 -98.1002 -61.8149 -39.0494 -73.0116 34.137 -14.8665 -28.718 -41.6533 -15.5618 TIMING: 433200 CPU: 1380.54, 0.00310771/step Wall: 1380.54, 0.00310771/step, 0.0576652 hours remaining, 239.363281 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: 433200 3983.1656 20577.4069 14625.2202 232.8570 -202775.0581 2849.1726 118.1727 0.0000 52219.0765 -108169.9865 300.1038 -160389.0630 -107797.6940 300.3558 -167.6502 -139.8291 765237.3237 -26.8934 -26.5084 PRESSURE: 433240 -178.888 -132.694 201.358 -131.016 -154.862 232.436 188.03 213.103 -125.61 GPRESSURE: 433240 -140.589 -178.182 238.655 -183.87 -153.013 119.464 126.909 113.121 -95.5347 PRESSAVG: 433240 -58.3691 -103.828 11.779 -115.881 56.3577 -20.5479 13.1899 -24.6818 -24.1787 GPRESSAVG: 433240 -56.5934 -113.334 8.62858 -113.419 57.8373 -23.9306 11.7463 -21.513 -26.4322 TIMING: 433240 CPU: 1380.67, 0.00312377/step Wall: 1380.67, 0.00312377/step, 0.0579285 hours remaining, 239.363281 MB of memory in use. ENERGY: 433240 4014.9206 20591.1059 14624.3152 254.8408 -202649.0117 2746.3291 120.5516 0.0000 52166.4062 -108130.5423 299.8011 -160296.9486 -107765.2870 300.0219 -153.1200 -129.7123 766587.2646 -8.7301 -8.3961 PRESSURE: 433280 192.637 98.3592 -76.5356 120.521 -46.8256 -33.9686 -92.0816 -34.8217 86.7805 GPRESSURE: 433280 243.098 155.904 -82.5243 142.752 -8.53018 -43.2026 -42.4614 -79.6478 92.9448 PRESSAVG: 433280 -29.5577 -132.656 -56.7753 -121.3 -56.861 20.9186 -71.9719 7.5033 -68.8601 GPRESSAVG: 433280 -29.546 -129.06 -47.0858 -119.991 -60.8035 19.8549 -71.9244 2.69594 -66.0664 TIMING: 433280 CPU: 1380.79, 0.00313081/step Wall: 1380.79, 0.00313081/step, 0.0580244 hours remaining, 239.363281 MB of memory in use. ENERGY: 433280 3997.2383 20562.6222 14559.2068 248.1517 -203019.2930 2996.1712 112.7023 0.0000 52383.7822 -108159.4182 301.0503 -160543.2005 -107794.9254 300.3203 77.5307 109.1709 765824.5857 -51.7596 -52.1386 PRESSURE: 433320 390.998 77.5685 64.1282 104.522 490.177 48.5311 57.7175 84.8997 266.121 GPRESSURE: 433320 449.317 117.788 -5.18981 3.15544 465.576 86.9987 72.6167 -10.1399 301.21 PRESSAVG: 433320 51.9944 -91.1651 -52.8644 -61.3584 -57.936 19.8315 -57.0759 38.0316 63.857 GPRESSAVG: 433320 53.8302 -92.4814 -64.7968 -68.8077 -62.1646 19.8359 -56.2464 48.2927 65.7882 TIMING: 433320 CPU: 1380.92, 0.00312556/step Wall: 1380.92, 0.00312556/step, 0.0578924 hours remaining, 239.363281 MB of memory in use. ENERGY: 433320 4010.1537 20556.9460 14612.2942 252.0554 -203192.7558 3239.9902 117.9696 0.0000 52236.3432 -108167.0034 300.2030 -160403.3466 -107794.7204 299.7639 382.4318 405.3675 764299.9700 19.3052 19.1513 PRESSURE: 433360 -30.7407 -129.004 69.2426 -102.823 48.5571 178.121 108.737 187.102 -190.128 GPRESSURE: 433360 -52.8131 -64.5575 55.8155 -64.1473 128.413 321.634 195.017 40.898 -159.991 PRESSAVG: 433360 -43.9433 -87.342 -55.5614 -66.6427 129.866 4.73999 -39.9267 34.249 -34.4194 GPRESSAVG: 433360 -46.6443 -83.035 -51.0534 -57.8273 137.533 9.54558 -50.285 35.5017 -37.4231 TIMING: 433360 CPU: 1381.04, 0.00312263/step Wall: 1381.04, 0.00312263/step, 0.0578033 hours remaining, 239.363281 MB of memory in use. ENERGY: 433360 4069.7493 20640.1272 14626.6250 240.1494 -203069.4888 3152.6953 115.9417 0.0000 52099.2627 -108124.9382 299.4152 -160224.2009 -107762.4043 299.7158 -57.4373 -28.1301 765258.5269 17.1678 17.8219 PRESSURE: 433400 -2.06598 -118.167 58.3459 -106.662 -29.6785 -50.4979 149.987 -48.0128 -91.1271 GPRESSURE: 433400 93.4239 -163.757 44.0602 -188.788 -55.4109 -57.2345 138.366 -22.673 -98.7391 PRESSAVG: 433400 47.847 -84.7803 73.4302 -61.5132 -96.3626 -70.9279 126.159 -68.7374 74.1245 GPRESSAVG: 433400 49.3885 -95.9877 72.2868 -68.1057 -101.671 -80.6775 130.199 -66.1807 77.9484 TIMING: 433400 CPU: 1381.17, 0.00313413/step Wall: 1381.17, 0.00313413/step, 0.0579815 hours remaining, 239.363281 MB of memory in use. ENERGY: 433400 4027.7205 20437.8606 14590.5468 264.7075 -202286.3434 2559.1443 120.1534 0.0000 52151.8249 -108134.3854 299.7173 -160286.2104 -107770.1763 299.7658 -40.9572 -20.2420 765269.1773 8.5363 8.5552 PRESSURE: 433440 32.5353 -24.1882 -143.751 -8.86277 -93.1732 16.2011 -3.4337 52.8951 31.0992 GPRESSURE: 433440 91.4023 -33.2915 -60.1582 -16.5071 -97.077 4.63428 -13.3602 105.818 72.5418 PRESSAVG: 433440 39.5528 -127.171 -18.6325 -118.766 28.2071 6.27784 115.216 25.7998 34.7186 GPRESSAVG: 433440 40.8291 -125.611 -11.5987 -105.897 28.2168 9.32374 118.205 12.6568 33.1592 TIMING: 433440 CPU: 1381.29, 0.00308585/step Wall: 1381.29, 0.00308585/step, 0.0570539 hours remaining, 239.363281 MB of memory in use. ENERGY: 433440 3986.7549 20641.1684 14503.4575 251.1780 -202537.8439 2712.7539 118.1627 0.0000 52190.8361 -108133.5324 299.9415 -160324.3684 -107768.5461 299.1644 -9.8463 22.2890 764007.8710 34.1595 34.0684 PRESSURE: 433480 -59.1521 -167.613 -87.7461 -135.744 29.7337 -272.8 -2.50016 -194.939 114.46 GPRESSURE: 433480 10.7366 -217.214 -81.6052 -114.676 -1.3347 -127.431 54.5511 -340.115 142.124 PRESSAVG: 433480 -40.1741 -12.4933 -109.968 17.4393 -16.539 -72.8909 1.72542 -20.4765 10.8575 GPRESSAVG: 433480 -47.4277 -10.8433 -119.51 6.79015 -13.3105 -81.0525 -1.11045 -5.07495 16.2733 TIMING: 433480 CPU: 1381.41, 0.00308308/step Wall: 1381.41, 0.00308308/step, 0.0569685 hours remaining, 239.363281 MB of memory in use. ENERGY: 433480 3980.1905 20720.6424 14611.9875 242.4997 -202648.1266 2642.5504 117.8382 0.0000 52179.1575 -108153.2603 299.8743 -160332.4178 -107791.8110 299.8644 28.3473 50.5087 765381.8800 -15.2852 -14.8216 PRESSURE: 433520 -255.972 -17.8164 -25.8489 -3.10932 269.69 -49.5558 4.70389 17.5166 -129.662 GPRESSURE: 433520 -240.379 76.9057 12.8854 69.0005 272.692 -1.98872 -16.2047 -122.602 -76.2201 PRESSAVG: 433520 -63.7611 -37.0025 -66.1914 -22.4705 3.15139 -77.0002 0.153841 -6.86455 10.7345 GPRESSAVG: 433520 -56.7837 -35.1416 -66.2276 -9.32262 1.21649 -69.6114 0.664383 -12.6451 5.71608 TIMING: 433520 CPU: 1381.54, 0.00311214/step Wall: 1381.54, 0.00311214/step, 0.0574709 hours remaining, 239.363281 MB of memory in use. ENERGY: 433520 4011.2544 20625.0356 14552.6843 257.5875 -202487.0686 2653.5464 122.2406 0.0000 52112.2268 -108152.4931 299.4897 -160264.7199 -107787.8868 300.3479 -38.6479 -14.6358 765264.4844 -16.6251 -16.6170 PRESSURE: 433560 -655.558 116.698 -145.019 113.545 30.6122 -427.429 -194.096 -372.236 -101.086 GPRESSURE: 433560 -552.997 79.0246 -192.024 -30.6984 -33.2471 -327.789 -157.293 -287.535 -75.6577 PRESSAVG: 433560 -104.284 -12.2628 -19.5013 3.03228 135.638 -45.1211 -41.7677 15.4838 -101.73 GPRESSAVG: 433560 -106.959 -16.7663 -27.0353 -10.9183 138.155 -45.8551 -35.5057 10.0025 -99.0878 TIMING: 433560 CPU: 1381.66, 0.00308784/step Wall: 1381.66, 0.00308783/step, 0.0569876 hours remaining, 239.363281 MB of memory in use. ENERGY: 433560 4038.0988 20629.6642 14604.4020 221.3638 -202508.0812 2703.6511 127.9839 0.0000 51969.2698 -108213.6476 298.6681 -160182.9174 -107854.0467 299.4685 -242.0108 -220.6340 765538.7819 -23.4585 -22.6305 PRESSURE: 433600 -47.8186 -155.442 12.2774 -219.626 45.1281 72.4511 0.822712 57.5174 -288.001 GPRESSURE: 433600 18.4109 -131.212 -17.0172 -145.572 76.917 19.1256 -27.2087 -98.4914 -308.328 PRESSAVG: 433600 -142.027 -52.6656 -11.7583 -89.8291 140.517 -104.977 -42.7572 -82.063 25.4036 GPRESSAVG: 433600 -137.625 -43.7205 -6.0071 -83.2415 132.064 -98.734 -52.8067 -79.4477 27.6012 TIMING: 433600 CPU: 1381.78, 0.00310703/step Wall: 1381.78, 0.00310704/step, 0.0573076 hours remaining, 239.363281 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: 433600 3979.8114 20554.7849 14647.3310 259.3783 -202637.5403 2877.7250 114.4850 0.0000 51982.6383 -108221.3864 298.7449 -160204.0246 -107853.3503 299.5151 -96.8972 -71.0002 765083.4823 7.9644 7.3465 PRESSURE: 433640 65.85 159.697 -9.90066 59.5643 -156.335 -140.512 33.7121 -199.51 -219.521 GPRESSURE: 433640 -15.5888 -16.708 78.737 32.2987 -103.391 -119.419 43.9838 -106.29 -117.949 PRESSAVG: 433640 -0.324469 33.6904 -129.101 -52.6566 26.3416 -57.9796 -102.202 -86.7903 23.4578 GPRESSAVG: 433640 1.17853 22.8263 -120.973 -63.87 30.7791 -63.4588 -93.3373 -89.0681 19.7851 TIMING: 433640 CPU: 1381.91, 0.00312925/step Wall: 1381.91, 0.00312925/step, 0.0576825 hours remaining, 239.363281 MB of memory in use. ENERGY: 433640 4042.3691 20505.7854 14656.1943 251.7517 -202807.4277 3115.9384 119.2363 0.0000 51859.8310 -108256.3215 298.0392 -160116.1525 -107905.0468 299.3367 -103.3352 -78.9764 764765.3779 16.4917 17.2476 PRESSURE: 433680 106.888 96.9575 128.262 10.2795 -6.70164 192.815 159.043 88.2254 402.396 GPRESSURE: 433680 156.471 65.3032 128.638 20.3156 -0.556497 192.673 142.934 -50.117 422.882 PRESSAVG: 433680 -30.8695 40.1125 -25.006 -55.8142 -48.0553 -25.3694 13.544 -113.674 13.076 GPRESSAVG: 433680 -35.1358 55.6285 -32.0988 -53.0797 -49.9651 -19.4069 8.33274 -116.054 18.342 TIMING: 433680 CPU: 1382.04, 0.00313052/step Wall: 1382.04, 0.00313052/step, 0.0576712 hours remaining, 239.363281 MB of memory in use. ENERGY: 433680 3960.6644 20625.7567 14604.7445 240.3170 -202931.0806 3145.6149 118.3798 0.0000 51952.8425 -108282.7609 298.5737 -160235.6034 -107921.5687 299.3727 167.5273 192.9321 764554.7089 -21.9496 -22.2530 PRESSURE: 433720 85.6408 -6.54925 -3.62862 -60.8764 -71.9121 131.515 -14.5373 85.57 54.2883 GPRESSURE: 433720 121.603 -171.023 5.49643 -43.3399 70.2607 230.017 -52.9437 36.7546 -42.818 PRESSAVG: 433720 46.4183 -34.8097 -11.4952 -102.244 71.5802 103.593 -10.5762 23.6759 -11.7299 GPRESSAVG: 433720 41.2244 -46.0051 -11.4193 -94.7608 84.8327 92.1164 -9.38642 25.4003 -18.8929 TIMING: 433720 CPU: 1382.16, 0.00311805/step Wall: 1382.16, 0.00311805/step, 0.0574068 hours remaining, 239.363281 MB of memory in use. ENERGY: 433720 3951.3458 20636.2560 14631.9233 263.0089 -202553.5424 2698.9491 116.6731 0.0000 52063.3410 -108192.0452 299.2087 -160255.3862 -107823.8144 299.3019 22.6723 49.6818 764553.5745 35.4229 35.7214 PRESSURE: 433760 -42.474 -373.637 114.373 -365.868 225.195 -4.7836 108.995 -43.2169 -380.293 GPRESSURE: 433760 -61.9324 -356.601 121.739 -232.824 164.048 10.8342 130.907 -12.6276 -222.01 PRESSAVG: 433760 -57.7676 3.85731 57.6881 -20.1268 74.8253 100.623 40.9061 72.0188 -4.36707 GPRESSAVG: 433760 -52.2806 9.01349 54.2271 -21.4197 66.3157 106.307 36.5832 83.4829 -3.15701 TIMING: 433760 CPU: 1382.29, 0.00317935/step Wall: 1382.29, 0.00317935/step, 0.0585 hours remaining, 239.363281 MB of memory in use. ENERGY: 433760 4009.8152 20606.5591 14596.0150 239.8116 -202560.6568 2735.3471 114.4744 0.0000 52133.9794 -108124.6549 299.6147 -160258.6344 -107778.0492 300.0655 -65.8574 -39.9649 764224.0579 4.2302 3.6260 PRESSURE: 433800 185.779 177.502 61.111 179.81 -360.84 234.295 96.8998 154.736 -37.7777 GPRESSURE: 433800 232.018 58.2799 38.6299 73.498 -263.539 294.223 121.402 181.701 -97.3405 PRESSAVG: 433800 69.976 -111.545 31.8711 -94.1119 -112.379 105.621 46.3783 36.0948 13.9542 GPRESSAVG: 433800 68.2114 -113.84 36.8433 -96.747 -107.595 107.668 49.2127 26.8565 12.8554 TIMING: 433800 CPU: 1382.41, 0.0031203/step Wall: 1382.41, 0.0031203/step, 0.0573789 hours remaining, 239.363281 MB of memory in use. ENERGY: 433800 3990.8726 20584.4858 14640.4829 233.9959 -202671.8098 2745.2503 119.2961 0.0000 52237.2534 -108120.1729 300.2082 -160357.4263 -107759.9692 299.8382 -70.9461 -42.9541 765190.7042 -9.4831 -8.8427 PRESSURE: 433840 -359.205 129.288 2.30454 78.3061 -6.81641 -26.256 71.7065 -101.025 -450.99 GPRESSURE: 433840 -385.398 52.9344 -23.7371 102.62 0.92836 43.803 183.664 -224.035 -364.449 PRESSAVG: 433840 -119.356 -53.7492 -87.0502 -78.533 2.81512 149.103 -23.4978 61.8229 -75.5901 GPRESSAVG: 433840 -124.199 -55.3729 -84.9059 -76.3098 -0.616052 148.955 -16.7135 65.6567 -69.3529 TIMING: 433840 CPU: 1382.54, 0.00310493/step Wall: 1382.54, 0.00310493/step, 0.0570616 hours remaining, 239.363281 MB of memory in use. ENERGY: 433840 3945.2691 20637.4423 14605.4735 261.8023 -202500.2656 2565.1226 125.5721 0.0000 52221.1776 -108138.4060 300.1158 -160359.5836 -107774.6717 299.9228 -272.3369 -249.6398 766873.7307 -64.0438 -64.7226 PRESSURE: 433880 -292.294 36.6556 45.0743 -7.31174 25.4122 -101.347 107.957 -102.775 113.302 GPRESSURE: 433880 -143.489 43.1187 91.131 4.32175 90.7156 -83.014 -42.2539 -129.33 -41.1629 PRESSAVG: 433880 -81.6881 -40.2052 -15.4486 -94.894 -12.578 111.027 65.0896 74.8074 46.4352 GPRESSAVG: 433880 -72.1199 -29.1963 -19.5386 -93.9567 -10.848 108.122 52.4647 80.2372 36.4536 TIMING: 433880 CPU: 1382.66, 0.00311744/step Wall: 1382.66, 0.00311744/step, 0.057257 hours remaining, 239.363281 MB of memory in use. ENERGY: 433880 4012.5320 20712.6777 14586.2106 251.4238 -202573.4720 2753.1860 113.6403 0.0000 52061.3940 -108082.4077 299.1975 -160143.8017 -107714.5893 299.8450 -51.1933 -31.3121 765232.3785 -15.9436 -15.5048 PRESSURE: 433920 -296.333 72.7329 -86.6145 22.9834 -382.952 -145.779 -53.6735 -89.0633 -379.146 GPRESSURE: 433920 -346.536 -4.8847 -45.6649 179.799 -289.662 -147.053 -8.33123 -30.4956 -340.843 PRESSAVG: 433920 23.8535 57.0935 -108.929 8.89465 -23.8938 -64.7183 -59.2383 -35.1293 43.3509 GPRESSAVG: 433920 22.5983 50.7379 -117.836 1.46377 -25.3091 -65.5361 -49.1321 -46.8806 45.9083 TIMING: 433920 CPU: 1382.78, 0.00308215/step Wall: 1382.78, 0.00308215/step, 0.0565747 hours remaining, 239.363281 MB of memory in use. ENERGY: 433920 4074.7881 20560.2543 14602.4158 251.8151 -202738.9791 2835.1844 119.3870 0.0000 52339.5380 -107955.5965 300.7960 -160295.1345 -107598.1650 300.4767 -352.8102 -325.6806 766000.5207 14.4369 14.3991 PRESSURE: 433960 -148.652 -74.9696 -56.3418 -125.508 -26.6233 35.789 -31.0434 38.7102 -32.3846 GPRESSURE: 433960 -14.4443 -72.4319 -31.9795 -44.6659 -25.8629 105.837 -22.527 -29.0187 -76.5723 PRESSAVG: 433960 -48.8123 28.5596 -9.36875 -14.4407 -59.988 -89.1617 15.5235 -63.7386 -35.2531 GPRESSAVG: 433960 -53.9868 22.2326 0.242082 -5.27162 -61.4227 -87.4832 7.06167 -62.756 -27.1121 TIMING: 433960 CPU: 1382.91, 0.00313174/step Wall: 1382.91, 0.00313174/step, 0.05745 hours remaining, 239.363281 MB of memory in use. ENERGY: 433960 4002.6901 20649.8717 14551.3740 237.0820 -202896.6665 3121.7399 115.0783 0.0000 52313.9199 -107904.9106 300.6488 -160218.8305 -107537.4010 300.8374 -69.2200 -38.9598 767103.4673 -48.0178 -47.5072 PRESSURE: 434000 223.145 88.3326 4.78444 37.6966 486.819 -103.991 13.3146 -86.5715 -44.6301 GPRESSURE: 434000 263.498 -73.9814 67.2978 99.3291 423.841 -97.4676 -88.8972 -106.3 49.4842 PRESSAVG: 434000 -58.2959 18.23 -56.1035 -30.4282 20.8355 -42.894 -29.8303 -38.7677 -24.1056 GPRESSAVG: 434000 -55.0124 24.6787 -56.9425 -39.3003 25.755 -51.3102 -24.2707 -33.0233 -34.7914 TIMING: 434000 CPU: 1383.04, 0.00319013/step Wall: 1383.04, 0.00319012/step, 0.0584856 hours remaining, 239.363281 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: 434000 3979.1693 20478.1161 14584.9579 241.0629 -202889.9694 3085.2967 113.2598 0.0000 52398.6199 -108009.4867 301.1356 -160408.1066 -107641.0983 300.5841 221.7782 245.6078 766389.5351 -20.5220 -21.3496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 434000 WRITING VELOCITIES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 434000 WRITING COORDINATES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART COORDINATES PRESSURE: 434040 -114.51 -123.832 42.9326 -176.868 -152.685 -279.711 55.8757 -263.95 236.711 GPRESSURE: 434040 -125.056 -61.3424 48.3179 -256.601 -43.0989 -245.524 21.7247 -326.244 228.287 PRESSAVG: 434040 -115.807 39.4354 1.49216 -11.5531 85.7447 -53.0876 9.26276 -22.6382 -94.1949 GPRESSAVG: 434040 -111.25 34.341 -0.368208 4.6776 78.1075 -35.202 11.1508 -32.6007 -89.7525 TIMING: 434040 CPU: 1383.31, 0.006822/step Wall: 1383.31, 0.006822/step, 0.124994 hours remaining, 239.363281 MB of memory in use. ENERGY: 434040 3966.6544 20483.9465 14608.8534 241.7174 -202593.6452 2998.7252 107.9023 0.0000 52207.4521 -107978.3939 300.0369 -160185.8460 -107611.8339 299.9411 -10.1612 20.0440 765941.7942 -41.4189 -40.9650 PRESSURE: 434080 -302.23 286.907 -99.4266 250.425 100.123 -62.1096 -84.8867 -70.8285 138.754 GPRESSURE: 434080 -246.458 228.411 -166.22 233.038 101.931 6.82492 -8.06499 -53.9878 148.419 PRESSAVG: 434080 -113.633 63.2218 -33.1395 18.0268 26.6171 -129.717 -25.197 -130.51 55.9995 GPRESSAVG: 434080 -117.297 62.1577 -31.4389 13.9155 28.3541 -134.894 -24.9048 -125.048 57.3281 TIMING: 434080 CPU: 1383.43, 0.00312015/step Wall: 1383.43, 0.00312014/step, 0.0571333 hours remaining, 239.363281 MB of memory in use. ENERGY: 434080 4105.5922 20519.7747 14617.6376 244.3689 -203060.8636 3099.4484 108.4312 0.0000 52446.9495 -107918.6611 301.4133 -160365.6106 -107550.5117 300.3861 -21.1175 1.2976 765359.1125 -10.3387 -10.5382 PRESSURE: 434120 172.48 53.4831 -95.2869 36.4547 472.463 279.384 -46.4974 254.088 -191.146 GPRESSURE: 434120 227.118 74.5971 -177.222 -77.9557 484.131 383.764 11.5046 201.866 -156.713 PRESSAVG: 434120 -50.8146 7.85839 -81.7059 -19.5671 92.9898 68.8522 -47.7034 55.5179 26.2818 GPRESSAVG: 434120 -57.8031 9.38098 -85.7699 -26.8091 101.674 65.7046 -51.6595 50.8745 25.3224 TIMING: 434120 CPU: 1383.56, 0.00310457/step Wall: 1383.56, 0.00310457/step, 0.0568137 hours remaining, 239.363281 MB of memory in use. ENERGY: 434120 4031.9154 20319.6387 14624.0456 249.0006 -202899.0478 3049.5830 120.8524 0.0000 52462.5418 -108041.4702 301.5029 -160504.0120 -107675.7346 300.3143 151.2659 184.8454 764837.5834 22.8190 23.0644 PRESSURE: 434160 -9.62165 -51.5635 -26.4202 -76.0733 -26.7467 138.37 13.8873 44.6144 377.032 GPRESSURE: 434160 55.7313 14.761 -79.4119 -45.9575 -64.2963 162.233 -5.01131 81.4623 416.911 PRESSAVG: 434160 -42.9331 47.263 -50.8202 25.6325 78.5558 101.756 -3.97995 34.4336 78.1865 GPRESSAVG: 434160 -36.1451 52.4975 -48.8374 29.1514 67.5283 105.401 -4.97617 41.8904 79.9168 TIMING: 434160 CPU: 1383.68, 0.00310232/step Wall: 1383.68, 0.00310232/step, 0.0567379 hours remaining, 239.363281 MB of memory in use. ENERGY: 434160 4046.2286 20521.2914 14609.6636 222.1726 -202729.2940 2967.7069 126.3186 0.0000 52151.6210 -108084.2912 299.7161 -160235.9122 -107713.8876 300.1429 113.5547 136.1154 764415.1091 37.9364 37.1000 PRESSURE: 434200 -28.0339 -48.696 -66.3599 -44.7447 -48.8835 212.708 -66.0938 213.471 5.71262 GPRESSURE: 434200 -163.695 -16.052 -36.2025 -72.5648 58.5109 203.449 -25.3205 157.654 110.691 PRESSAVG: 434200 -112.907 49.4381 -38.8859 33.8533 72.8054 100.116 -17.1632 33.4201 4.61211 GPRESSAVG: 434200 -117.106 48.5014 -38.5847 36.0328 81.9153 98.0373 -7.03474 25.2171 3.10816 TIMING: 434200 CPU: 1383.81, 0.003139/step Wall: 1383.81, 0.003139/step, 0.0573739 hours remaining, 239.363281 MB of memory in use. ENERGY: 434200 3990.7715 20627.5426 14612.4306 232.6541 -202684.1766 2817.3260 128.6728 0.0000 52222.4760 -108052.3030 300.1233 -160274.7790 -107692.0917 299.9906 -23.7349 1.8356 765490.4560 -11.8297 -10.6942 PRESSURE: 434240 -240.759 -41.5522 -88.4501 -64.2225 199.435 -165.138 -135.817 -46.956 -349.807 GPRESSURE: 434240 -167.298 20.1395 -71.9223 43.8222 158.619 -183.811 -111.794 -83.3 -324.34 PRESSAVG: 434240 -63.3398 39.7823 -15.4381 27.6419 111.507 41.4209 -29.731 124.242 44.0617 GPRESSAVG: 434240 -59.4182 33.1144 -16.9155 29.9687 104.023 48.0587 -43.0702 124.732 48.0242 TIMING: 434240 CPU: 1383.93, 0.00313103/step Wall: 1383.93, 0.00313103/step, 0.0571935 hours remaining, 239.363281 MB of memory in use. ENERGY: 434240 4011.9896 20590.1383 14608.4424 252.4161 -202647.3642 2761.4534 123.2806 0.0000 52239.2044 -108060.4395 300.2194 -160299.6439 -107698.3504 299.9726 -130.3769 -111.0064 764679.6459 30.7431 30.8764 PRESSURE: 434280 -145.484 -131.289 51.1611 -135.573 -279.103 -173.848 -12.0081 -51.5334 -214.32 GPRESSURE: 434280 -147.564 -33.5118 57.8613 -46.3176 -163.707 -167.459 -140.134 66.3033 -229.698 PRESSAVG: 434280 -3.57559 50.0205 93.2721 43.8177 46.0118 -29.7672 9.83798 95.1161 5.96694 GPRESSAVG: 434280 -5.26816 61.961 100.138 35.3174 48.5119 -45.1611 11.5726 97.8079 6.28709 TIMING: 434280 CPU: 1384.06, 0.0031662/step Wall: 1384.06, 0.00316621/step, 0.0578009 hours remaining, 239.363281 MB of memory in use. ENERGY: 434280 3951.5380 20532.7133 14660.6035 234.7190 -202163.2881 2481.0409 107.1732 0.0000 52201.9996 -107993.5005 300.0056 -160195.5001 -107637.2839 300.1825 -212.9690 -180.3231 764764.8983 16.1344 16.5103 PRESSURE: 434320 -57.5407 -88.8799 128.227 -108.291 -126.475 67.4355 140.171 94.3874 -416.587 GPRESSURE: 434320 -19.7093 -105.607 180.631 -27.2118 -78.0668 56.943 135.9 -23.8416 -427.667 PRESSAVG: 434320 41.9425 0.723676 55.8744 -12.4219 -27.2776 -137.684 42.8919 -48.4366 -27.8867 GPRESSAVG: 434320 42.3662 -4.7268 59.2634 -5.15106 -25.3909 -131.859 38.4618 -52.9655 -30.5614 TIMING: 434320 CPU: 1384.19, 0.00316368/step Wall: 1384.19, 0.00316368/step, 0.0577197 hours remaining, 239.363281 MB of memory in use. ENERGY: 434320 3920.3982 20529.8436 14612.8918 267.4487 -202458.2891 2787.0663 114.4237 0.0000 52170.8208 -108055.3960 299.8264 -160226.2168 -107697.6982 300.3362 -200.2009 -175.1477 765393.0292 -4.4072 -4.5287 PRESSURE: 434360 -15.5359 81.9724 -91.8178 46.4924 184.604 -148.843 -16.5774 -200.243 719.214 GPRESSURE: 434360 -52.9669 125.834 -81.1208 89.3331 260.349 -130.019 117.83 -76.3879 744.82 PRESSAVG: 434360 -34.9724 92.6225 -33.0375 64.218 53.9172 -31.0349 11.1905 -47.4554 -24.4289 GPRESSAVG: 434360 -32.3716 89.2971 -46.7709 60.2514 50.9938 -37.392 29.2923 -40.1881 -24.3924 TIMING: 434360 CPU: 1384.31, 0.00314891/step Wall: 1384.31, 0.00314891/step, 0.0574151 hours remaining, 239.363281 MB of memory in use. ENERGY: 434360 4029.2901 20678.0928 14633.0909 253.2259 -203121.2331 3120.5526 109.7255 0.0000 52174.8704 -108122.3850 299.8497 -160297.2554 -107757.5473 299.9615 296.0940 317.4006 762995.7775 -1.8281 -1.9234 PRESSURE: 434400 113.304 104.733 68.764 45.066 -4.0432 393.011 104.861 327.896 70.1926 GPRESSURE: 434400 187.762 41.0616 125.918 94.7461 -28.6257 461.486 37.3495 216.29 104.505 PRESSAVG: 434400 32.5479 -8.97751 -2.7139 -62.4157 -72.7097 51.3726 56.0364 -13.6937 39.9469 GPRESSAVG: 434400 31.6264 -6.16159 3.29069 -59.8296 -71.4768 49.0473 40.6322 -10.1619 39.5345 TIMING: 434400 CPU: 1384.44, 0.00319718/step Wall: 1384.44, 0.00319718/step, 0.0582597 hours remaining, 239.363281 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: 434400 3934.7144 20539.7167 14543.6016 255.6398 -202986.5183 3016.3385 114.4006 0.0000 52375.2942 -108206.8126 301.0015 -160582.1068 -107838.1272 300.1955 59.8179 87.8805 763393.1457 -0.0716 -0.1053 PRESSURE: 434440 -147.413 22.6219 -33.3494 -22.4541 218.074 -196.169 -34.0213 -175.882 -182.977 GPRESSURE: 434440 -70.6867 60.3718 -28.8136 22.5795 130.002 -172.219 -131.972 -223.338 -77.5479 PRESSAVG: 434440 58.2646 43.5808 -97.6471 -7.31396 -21.4264 -24.8749 -84.2847 -38.9538 -45.0442 GPRESSAVG: 434440 59.7378 42.315 -93.978 -11.0165 -23.9431 -15.3137 -75.1405 -44.8214 -43.0716 TIMING: 434440 CPU: 1384.57, 0.00315631/step Wall: 1384.57, 0.00315631/step, 0.05748 hours remaining, 239.363281 MB of memory in use. ENERGY: 434440 3968.5670 20550.7310 14561.2399 247.1427 -202764.5739 3032.6643 113.9831 0.0000 52025.0944 -108265.1516 298.9889 -160290.2459 -107907.8827 299.7558 -37.4389 -6.0775 764734.0209 -2.7353 -2.4256 PRESSURE: 434480 -66.3177 -171.087 -225.263 -210.85 -337.685 -139.458 -219.386 -131.379 -98.8395 GPRESSURE: 434480 -119.854 -79.0701 -252.085 -322.724 -267.019 -51.6992 -129.045 -154.963 -32.3494 PRESSAVG: 434480 -157.247 -49.9408 -50.9846 -89.2108 124.053 19.8411 -60.1576 37.1271 55.1954 GPRESSAVG: 434480 -159.69 -49.2032 -57.9689 -91.6011 128.557 17.1576 -67.1363 30.6219 53.2395 TIMING: 434480 CPU: 1384.69, 0.00315725/step Wall: 1384.69, 0.00315725/step, 0.0574619 hours remaining, 239.363281 MB of memory in use. ENERGY: 434480 4026.5114 20505.3861 14562.1868 232.8960 -202909.0515 2913.9435 118.8449 0.0000 52407.5991 -108141.6838 301.1872 -160549.2829 -107775.4739 300.7492 -167.6140 -139.7408 764394.0130 7.3337 7.3689 PRESSURE: 434520 -113.383 140.821 -40.9043 148.61 -23.8424 296.357 -65.4403 264.106 -204.177 GPRESSURE: 434520 -79.9091 213.589 -15.615 25.0988 -22.2675 162.388 -63.5241 283.147 -155.28 PRESSAVG: 434520 51.182 -22.6025 -53.2102 -41.8991 -37.1979 21.1014 -58.0704 10.4471 -57.9937 GPRESSAVG: 434520 53.5885 -31.1373 -49.9449 -38.5322 -39.1836 25.586 -63.6362 11.2562 -58.1088 TIMING: 434520 CPU: 1384.82, 0.00313754/step Wall: 1384.82, 0.00313754/step, 0.0570684 hours remaining, 239.363281 MB of memory in use. ENERGY: 434520 4020.1803 20608.8219 14606.1528 249.6812 -202466.2452 2544.7847 111.8400 0.0000 52048.3052 -108276.4792 299.1223 -160324.7844 -107905.9134 299.8687 -113.8007 -85.8189 765589.4278 -14.6699 -14.5680 PRESSURE: 434560 -326.113 -45.9814 18.8873 -33.6572 -187.17 -67.5884 10.4176 -83.235 246.755 GPRESSURE: 434560 -297.707 -53.544 9.56372 -14.1523 -116.839 -117.752 -23.0999 -50.3366 216.689 PRESSAVG: 434560 -97.5254 -28.2464 45.4235 -16.7825 -35.251 16.7559 30.9612 -15.1658 -51.0126 GPRESSAVG: 434560 -102.489 -19.7358 32.7176 -8.08235 -30.0032 8.46114 52.347 -3.4346 -51.6214 TIMING: 434560 CPU: 1384.94, 0.00314015/step Wall: 1384.94, 0.00314015/step, 0.0570809 hours remaining, 239.363281 MB of memory in use. ENERGY: 434560 3942.4611 20665.7853 14635.5876 248.0287 -202756.6306 2831.0582 110.2718 0.0000 52005.0768 -108318.3610 298.8739 -160323.4378 -107957.2156 299.3383 -88.8425 -65.9524 764550.7179 -61.2630 -61.3711 PRESSURE: 434600 -272.599 8.40616 -83.9634 29.9615 -250.099 125.663 -37.8907 133.096 -15.5802 GPRESSURE: 434600 -290.286 68.6376 -161.32 4.52439 -252.603 142.433 -32.1526 200.839 97.485 PRESSAVG: 434600 -91.2936 -52.6947 -155.778 -32.6092 87.999 -54.2157 -137.114 -42.8541 3.35207 GPRESSAVG: 434600 -87.8371 -54.8444 -146.536 -46.4747 80.8721 -47.2044 -140.538 -55.037 7.46893 TIMING: 434600 CPU: 1385.07, 0.00313247/step Wall: 1385.07, 0.00313247/step, 0.0569066 hours remaining, 239.363281 MB of memory in use. ENERGY: 434600 3978.8458 20538.5967 14721.6851 267.8387 -202710.3877 2799.8057 115.0589 0.0000 51908.0572 -108380.4995 298.3163 -160288.5568 -108015.9814 299.7124 -179.4262 -148.4681 765206.4995 0.0192 0.1680 PRESSURE: 434640 -234.306 17.5301 -144.517 51.9459 -383.645 54.7533 -151.255 82.684 -608.313 GPRESSURE: 434640 -245.066 74.4493 -45.404 -6.57132 -322.187 71.0628 -167.736 102.069 -584.772 PRESSAVG: 434640 32.0899 -12.0554 -111.577 12.0058 -19.8299 38.8741 -90.2518 69.81 -10.6148 GPRESSAVG: 434640 28.7059 -10.9156 -112.056 16.8736 -14.4044 34.2947 -106.33 75.1019 -11.8785 TIMING: 434640 CPU: 1385.19, 0.00312075/step Wall: 1385.19, 0.00312075/step, 0.056659 hours remaining, 239.363281 MB of memory in use. ENERGY: 434640 3974.9254 20492.6298 14686.4927 246.5699 -202601.3052 2487.9910 115.9555 0.0000 52258.8274 -108337.9135 300.3322 -160596.7409 -107968.1298 299.5055 -408.7547 -384.0082 765341.8643 0.5484 0.8076 PRESSURE: 434680 -249.31 -171.738 190.283 -160.089 139.258 107.079 114.174 48.3823 -640.626 GPRESSURE: 434680 -269.166 -180.342 196.47 -55.3182 75.4659 95.2851 97.8452 73.3891 -473.512 PRESSAVG: 434680 30.5104 -92.3944 78.258 -62.8132 -4.75642 101.795 33.7317 78.7558 -36.3203 GPRESSAVG: 434680 30.768 -97.0691 79.8308 -65.3437 -7.00856 102.503 43.8059 78.2067 -33.2109 TIMING: 434680 CPU: 1385.32, 0.00315399/step Wall: 1385.32, 0.00315399/step, 0.0572274 hours remaining, 239.363281 MB of memory in use. ENERGY: 434680 4007.7194 20660.4124 14616.2182 246.9278 -202955.7117 2967.7875 113.9379 0.0000 51990.3744 -108352.3340 298.7894 -160342.7084 -107991.6309 300.0006 -250.2263 -222.4039 765241.8623 -3.5221 -3.1505 PRESSURE: 434720 145.672 -103.845 -41.3034 -77.1111 247.022 172.193 -137.046 10.3944 462.938 GPRESSURE: 434720 168.359 -56.475 -46.6381 -78.3543 309.428 90.5484 3.12834 122.304 444.868 PRESSAVG: 434720 -59.577 -86.1176 36.2579 -74.6883 51.7452 106.625 -32.9849 -11.6237 -15.1599 GPRESSAVG: 434720 -57.0688 -75.1375 38.3041 -78.4455 57.0753 105.073 -30.6574 -11.5883 -23.7298 TIMING: 434720 CPU: 1385.45, 0.00311373/step Wall: 1385.45, 0.00311373/step, 0.0564623 hours remaining, 239.363281 MB of memory in use. ENERGY: 434720 3947.8821 20678.8945 14591.6472 242.6836 -203004.6954 3186.5746 109.7569 0.0000 51902.5996 -108344.6569 298.2850 -160247.2565 -107987.9954 298.9732 285.2107 307.5517 764965.0119 -7.6639 -7.9078 PRESSURE: 434760 24.5124 -109.561 161.838 -106.881 200.54 244.463 50.6117 56.4837 -42.4189 GPRESSURE: 434760 -15.5408 -80.5861 88.3766 -63.6012 218.75 308.177 -20.9937 6.58991 66.3807 PRESSAVG: 434760 -159.925 -17.1702 42.7207 10.3948 111.247 197.89 -73.1143 14.2963 -22.9839 GPRESSAVG: 434760 -157.942 -20.2665 41.5343 15.9272 107.444 204.602 -87.1011 6.93022 -20.079 TIMING: 434760 CPU: 1385.57, 0.00315196/step Wall: 1385.57, 0.00315196/step, 0.0571205 hours remaining, 239.363281 MB of memory in use. ENERGY: 434760 3925.5749 20565.4866 14622.6557 229.4349 -203448.7258 3265.7948 116.5685 0.0000 52327.7501 -108395.4603 300.7283 -160723.2104 -108022.6353 299.8587 60.8778 89.8635 764643.4240 -23.8874 -23.5255 PRESSURE: 434800 135.797 -26.4617 73.042 -35.2962 90.4249 93.6444 -19.9706 -8.45861 99.5742 GPRESSURE: 434800 155.954 41.6175 163.297 -76.7964 100.027 -41.9362 11.7252 10.3477 144.722 PRESSAVG: 434800 -95.8213 45.7132 132.884 32.3611 7.68041 136.656 30.9109 -1.83623 39.2485 GPRESSAVG: 434800 -96.7051 46.4196 136.931 29.1223 6.60749 133.659 38.1501 3.49006 40.6871 TIMING: 434800 CPU: 1385.7, 0.00314035/step Wall: 1385.7, 0.00314035/step, 0.0568752 hours remaining, 239.363281 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: 434800 3973.4585 20684.9336 14550.3921 253.0447 -203322.5900 2983.7297 112.9281 0.0000 52421.9678 -108342.1356 301.2698 -160764.1034 -107973.9041 300.2175 108.5986 133.5676 765213.5378 -16.2975 -16.4702 PRESSURE: 434840 30.5354 30.8869 -70.8525 -7.91347 -318.094 -158.052 -107.848 -152.973 -119.421 GPRESSURE: 434840 -14.627 109.662 -6.33385 -13.6005 -291.532 -128.361 -14.8446 -161.963 -36.5195 PRESSAVG: 434840 68.0819 41.3947 75.2257 18.8205 72.9985 81.2752 5.55973 30.2509 30.5796 GPRESSAVG: 434840 75.3404 34.7168 64.731 23.3004 72.2442 84.8384 -4.14941 31.3797 22.8153 TIMING: 434840 CPU: 1385.82, 0.00314147/step Wall: 1385.82, 0.00314147/step, 0.0568607 hours remaining, 239.363281 MB of memory in use. ENERGY: 434840 3982.1965 20773.2128 14600.2331 253.3274 -203190.2739 2972.7130 117.5900 0.0000 52153.7128 -108337.2882 299.7281 -160491.0010 -107969.4840 300.3690 -135.6597 -114.2262 764803.2369 57.2200 56.8000 PRESSURE: 434880 -715.718 -7.47857 177.518 -77.5513 -279.036 62.7108 155.052 126.321 -217.896 GPRESSURE: 434880 -603.879 39.1898 204.241 -46.948 -288.733 21.75 270.837 266.203 -238.67 PRESSAVG: 434880 -105.128 89.5842 59.8201 28.2276 65.5944 -19.0945 20.3207 21.8707 -34.4479 GPRESSAVG: 434880 -103.603 88.5157 67.8464 34.5488 59.7176 -23.9678 28.1441 18.0541 -28.5095 TIMING: 434880 CPU: 1385.95, 0.00314112/step Wall: 1385.95, 0.00314112/step, 0.0568193 hours remaining, 239.363281 MB of memory in use. ENERGY: 434880 3974.9908 20535.1885 14598.6366 244.7026 -202805.5452 2805.8459 106.8444 0.0000 52125.1287 -108414.2076 299.5638 -160539.3363 -108052.0502 299.6499 -404.2168 -377.0941 765276.1817 -24.6605 -24.1315 PRESSURE: 434920 -98.1689 324.748 105.648 290.304 182.929 75.8411 120.206 154.214 -80.1257 GPRESSURE: 434920 -47.8559 139.036 59.6207 187.598 205.254 100.778 52.345 188.71 -82.1022 PRESSAVG: 434920 15.0606 23.0768 25.566 -30.8263 42.8563 -11.2147 31.5575 60.4086 3.42941 GPRESSAVG: 434920 9.97604 25.6716 27.7566 -32.1099 45.4378 -11.6687 33.3742 69.3584 5.14547 TIMING: 434920 CPU: 1386.07, 0.00316193/step Wall: 1386.07, 0.00316193/step, 0.0571607 hours remaining, 239.363281 MB of memory in use. ENERGY: 434920 3915.2177 20636.4865 14533.1234 255.0663 -203377.5040 3335.1201 106.9402 0.0000 52294.9473 -108300.6024 300.5398 -160595.5497 -107932.1226 300.6736 1.5448 25.0988 763765.6344 20.4488 20.1864 PRESSURE: 434960 -113.162 -202.712 -288.052 -209.816 -98.718 54.7261 -238.056 56.7989 -110.137 GPRESSURE: 434960 -1.42518 -185.356 -243.989 -123.913 -60.2932 2.92627 -255.441 48.4473 -179.132 PRESSAVG: 434960 11.7387 -41.2289 -157.326 -66.3467 34.3532 66.9007 -120.956 111.276 -0.93124 GPRESSAVG: 434960 11.5232 -45.6276 -156.348 -68.5737 40.2557 68.1684 -118.803 112.273 -4.81929 TIMING: 434960 CPU: 1386.2, 0.00313006/step Wall: 1386.2, 0.00313006/step, 0.0565498 hours remaining, 239.363281 MB of memory in use. ENERGY: 434960 3978.8312 20631.9765 14590.4168 241.9230 -202809.2654 2861.7237 112.9269 0.0000 52010.5571 -108380.9102 298.9054 -160391.4673 -108019.5358 300.2071 -107.3390 -80.2833 764580.1627 15.0536 15.6532 PRESSURE: 435000 -377.288 61.848 145.31 81.958 -154.227 161.661 214.458 70.0291 331.014 GPRESSURE: 435000 -309.517 -3.44193 147.275 21.9393 -170.412 195.85 227.78 109.945 347.663 PRESSAVG: 435000 1.52398 -72.7 -48.4817 -69.9095 37.6124 123.633 10.4661 79.833 -30.3303 GPRESSAVG: 435000 -3.06436 -60.4941 -54.0038 -69.5945 37.5264 125.379 19.675 70.9495 -26.7693 TIMING: 435000 CPU: 1386.33, 0.00320308/step Wall: 1386.33, 0.00320308/step, 0.0578335 hours remaining, 239.363281 MB of memory in use. ENERGY: 435000 3913.8549 20599.9028 14624.3096 236.3680 -203046.2230 2957.8190 114.1660 0.0000 52191.1129 -108408.6899 299.9430 -160599.8028 -108037.9645 299.2642 -66.8336 -44.0885 764962.2123 2.9354 2.5643 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 176.921 -220.895 -40.7478 -162.073 -97.768 135.824 -55.0752 27.0813 199.846 GPRESSURE: 435040 263.383 -214.064 -86.241 -106.712 -77.5186 121.601 56.1042 23.0035 178.342 PRESSAVG: 435040 17.6376 -44.9471 -54.1898 0.405881 -11.3015 87.1788 -25.6267 -10.9986 -5.18354 GPRESSAVG: 435040 13.3443 -67.0641 -52.5804 9.99546 -10.1614 83.2026 -38.1606 -6.80744 -0.361562 TIMING: 435040 CPU: 1386.56, 0.00580435/step Wall: 1386.56, 0.00580435/step, 0.104736 hours remaining, 239.363281 MB of memory in use. ENERGY: 435040 3926.1572 20491.5943 14664.8022 250.0983 -202891.8241 2901.8486 114.0511 0.0000 52082.2416 -108461.0306 299.3174 -160543.2722 -108097.9725 299.4935 92.9995 121.4019 763694.9350 0.3842 0.9404 PRESSURE: 435080 -294.618 -56.239 211.043 -9.65606 40.3824 -98.9084 165.089 -206.891 -208.198 GPRESSURE: 435080 -294.609 -61.4985 227.734 -124.568 92.7629 -61.1926 136.817 -85.373 -177.165 PRESSAVG: 435080 -36.2471 -99.9988 -6.62389 -40.7516 60.7419 108.18 -44.854 -5.48645 -27.0282 GPRESSAVG: 435080 -27.5958 -86.0748 -2.94025 -44.437 54.7105 102.92 -38.6256 -8.45775 -29.2863 TIMING: 435080 CPU: 1386.68, 0.00311555/step Wall: 1386.68, 0.00311555/step, 0.0561837 hours remaining, 239.363281 MB of memory in use. ENERGY: 435080 3985.7158 20513.8193 14590.8231 246.4593 -202682.1678 2771.1910 112.0530 0.0000 52041.4431 -108420.6632 299.0829 -160462.1063 -108062.4366 299.0582 -154.1446 -126.3369 764292.5952 -0.8445 -0.7239 PRESSURE: 435120 -58.5572 -80.9335 -10.8051 -69.827 -138.531 93.6469 -73.9715 -16.0786 400.444 GPRESSURE: 435120 42.2452 4.35213 -139.096 -48.8688 -125.79 22.0445 -78.7608 -134.598 360.663 PRESSAVG: 435120 -100.398 6.53519 90.5779 30.0043 78.6084 62.3195 35.7315 -42.5294 34.4411 GPRESSAVG: 435120 -107.466 7.77837 89.5374 25.6509 83.9262 68.9662 34.3473 -48.7278 35.2124 TIMING: 435120 CPU: 1386.81, 0.00314554/step Wall: 1386.81, 0.00314554/step, 0.0566896 hours remaining, 239.363281 MB of memory in use. ENERGY: 435120 3959.1338 20549.8399 14627.0235 241.7035 -203163.4199 3198.5912 113.2629 0.0000 52133.7758 -108340.0892 299.6135 -160473.8650 -107982.4906 299.1563 67.7851 92.3727 763638.0556 4.2172 3.8908 PRESSURE: 435160 -174.556 346.738 -64.9595 309.33 -16.4695 86.7127 -65.42 58.2386 183.717 GPRESSURE: 435160 -106.466 251.798 -58.0898 261.022 -23.0872 94.1827 5.93337 134.795 193.064 PRESSAVG: 435160 14.2001 131.309 9.93759 120.197 24.4426 50.5228 -14.2916 -24.6407 -57.5554 GPRESSAVG: 435160 24.4992 135.875 6.45213 112.701 13.8474 46.403 -19.0239 -10.0396 -55.823 TIMING: 435160 CPU: 1386.94, 0.00314464/step Wall: 1386.94, 0.00314464/step, 0.0566385 hours remaining, 239.363281 MB of memory in use. ENERGY: 435160 4006.0790 20569.6063 14648.5941 238.2099 -202752.4844 2788.9536 113.2919 0.0000 52070.9959 -108316.7537 299.2527 -160387.7496 -107959.6422 299.0626 -2.4362 21.1703 764067.6706 -6.3042 -5.8254 PRESSURE: 435200 376.56 61.5126 242.763 20.2546 360.589 28.6039 196.475 11.1239 219.929 GPRESSURE: 435200 458.149 100.21 212.723 -93.7177 315.894 25.4 203.165 22.4891 281.697 PRESSAVG: 435200 -78.1056 111.762 11.9506 69.1675 61.3709 73.244 -11.7819 52.7456 2.83755 GPRESSAVG: 435200 -80.2965 112.28 12.9414 70.945 69.7872 79.4163 -7.54404 50.9463 -3.5455 TIMING: 435200 CPU: 1387.06, 0.00316028/step Wall: 1387.06, 0.00316029/step, 0.0568852 hours remaining, 239.363281 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: 435200 3987.9757 20495.7998 14673.6572 259.3319 -203388.0281 3190.3691 114.5535 0.0000 52407.6223 -108258.7186 301.1873 -160666.3409 -107887.8317 299.2839 319.0258 351.9134 763231.7274 -4.6324 -4.6849 PRESSURE: 435240 -332.982 98.3341 -252.566 80.3155 -320.07 -106.885 -314.023 -88.5625 -121.507 GPRESSURE: 435240 -397.849 62.8502 -239.847 148.676 -255.214 -119.664 -201.332 -126.706 -53.6274 PRESSAVG: 435240 -71.9809 46.6325 -12.0745 13.7419 34.8086 -43.7603 -70.9951 -37.1958 -45.3008 GPRESSAVG: 435240 -77.0237 42.9699 -11.7706 22.1325 37.8126 -48.616 -64.4062 -39.9132 -41.9282 TIMING: 435240 CPU: 1387.19, 0.00311203/step Wall: 1387.19, 0.00311202/step, 0.0559818 hours remaining, 239.363281 MB of memory in use. ENERGY: 435240 4055.6372 20618.9010 14598.7783 268.3445 -202831.7620 2832.2722 107.5712 0.0000 52020.5766 -108329.6808 298.9630 -160350.2574 -107973.2803 300.4239 -258.1864 -235.5637 765620.6688 -27.4910 -27.0464 PRESSURE: 435280 -43.4893 -176.097 -116.658 -179.976 264.045 35.3778 -179.817 66.5388 -14.2506 GPRESSURE: 435280 42.4686 -255.545 -238.955 -198.072 195.353 -1.80458 -180.576 91.4924 56.6884 PRESSAVG: 435280 -152.014 -96.9032 26.7148 -108.826 105.671 -117.292 -31.7407 -91.8771 -14.3203 GPRESSAVG: 435280 -155.45 -104.178 20.154 -109.242 108.312 -114.404 -42.5666 -93.2112 -15.1852 TIMING: 435280 CPU: 1387.31, 0.00310038/step Wall: 1387.31, 0.00310037/step, 0.0557378 hours remaining, 239.363281 MB of memory in use. ENERGY: 435280 3949.0855 20618.9235 14711.4332 240.8069 -203271.9719 3204.0590 114.0612 0.0000 52134.7689 -108298.8337 299.6192 -160433.6026 -107936.5465 299.8557 68.7683 98.1699 765219.6425 -20.2212 -20.7745 PRESSURE: 435320 -90.0267 35.4529 296.321 9.09406 74.9282 -30.3842 240.766 -29.0528 -114.5 GPRESSURE: 435320 -71.1171 34.0882 360.575 25.6942 117.509 -38.3528 199.323 92.2715 -98.1716 PRESSAVG: 435320 -68.0033 -21.3205 69.3973 -38.1193 54.2971 -94.48 -0.102276 -67.6625 -26.4233 GPRESSAVG: 435320 -62.9313 -11.8383 72.4384 -42.1419 47.7368 -86.1527 2.17544 -67.6239 -24.3407 TIMING: 435320 CPU: 1387.43, 0.00309245/step Wall: 1387.43, 0.00309245/step, 0.055561 hours remaining, 239.363281 MB of memory in use. ENERGY: 435320 3937.0448 20662.1006 14560.7510 237.3038 -202953.9250 3005.8292 128.2794 0.0000 52215.2740 -108207.3422 300.0819 -160422.6162 -107846.3411 299.8307 -43.1995 -17.2601 766537.8424 -13.3765 -13.1784 PRESSURE: 435360 240.15 -43.1748 -15.383 -104.973 106.069 -266.339 -24.8359 -282.142 -62.6312 GPRESSURE: 435360 248.005 -124.714 129.497 -68.78 131.129 -259.246 36.6718 -118.721 -26.4258 PRESSAVG: 435360 -132.797 -60.577 48.5656 -98.5749 -0.891432 29.9957 19.2241 17.1689 17.1937 GPRESSAVG: 435360 -128.436 -73.6448 49.2445 -92.4576 -2.31709 20.1117 24.1376 15.2603 12.9232 TIMING: 435360 CPU: 1387.56, 0.00310119/step Wall: 1387.56, 0.00310119/step, 0.0556836 hours remaining, 239.363281 MB of memory in use. ENERGY: 435360 4026.5863 20593.3865 14568.3357 247.0814 -202811.5839 3082.9796 115.0031 0.0000 51983.0335 -108195.1779 298.7472 -160178.2114 -107833.6954 299.4873 94.5293 117.5692 766022.3708 -38.8316 -39.2767 PRESSURE: 435400 -173.066 188.878 -8.4054 134.611 -136.186 -180.732 54.6618 -199.971 -52.6933 GPRESSURE: 435400 -197.545 150.173 20.8033 47.6225 -114.809 -97.3741 -27.8058 -336.386 19.3314 PRESSAVG: 435400 88.1785 46.0529 -156.226 -17.6355 -100.925 -75.9948 -126.268 -92.1 10.8916 GPRESSAVG: 435400 81.9873 65.3073 -154.575 -20.0241 -97.2102 -71.3695 -139.742 -87.4315 14.577 TIMING: 435400 CPU: 1387.68, 0.00309538/step Wall: 1387.68, 0.00309538/step, 0.0555449 hours remaining, 239.363281 MB of memory in use. ENERGY: 435400 3995.7272 20448.3047 14661.4895 249.7432 -202550.3906 2781.0009 107.8516 0.0000 52255.0694 -108051.2040 300.3106 -160306.2734 -107692.4004 300.1833 -120.6486 -97.6741 767110.8913 -0.6183 -0.2153 PRESSURE: 435440 12.5373 -33.4355 -132.465 -84.7624 -358.17 37.0042 -31.671 -35.5179 -68.3611 GPRESSURE: 435440 -1.56244 -70.1439 -94.8851 -4.77897 -286.019 -10.9643 -126.036 -49.9657 -48.5396 PRESSAVG: 435440 -23.8459 70.0581 -170.811 16.2907 6.88711 -14.464 -89.7924 -70.3072 -0.601585 GPRESSAVG: 435440 -21.6769 58.8307 -171.599 6.78865 5.55805 -18.1666 -80.9701 -70.7109 -3.04347 TIMING: 435440 CPU: 1387.81, 0.00310226/step Wall: 1387.81, 0.00310226/step, 0.0556339 hours remaining, 239.363281 MB of memory in use. ENERGY: 435440 4007.1726 20540.5459 14719.2853 253.4184 -202559.5951 2774.6768 110.1169 0.0000 52160.4515 -107993.9276 299.7668 -160154.3791 -107629.1706 300.2634 -137.9980 -112.0402 767218.1105 -5.8535 -6.3874 PRESSURE: 435480 160.513 138.728 -70.2673 117.975 -215.517 -2.35544 30.3582 -77.1506 -32.4305 GPRESSURE: 435480 135.797 138.747 -117.007 287.621 -123.367 -95.8138 58.1945 123.457 -41.3699 PRESSAVG: 435480 15.1016 -21.0288 -97.2549 -62.2447 -26.7616 15.2871 15.9928 -53.688 48.2417 GPRESSAVG: 435480 12.2815 -15.9485 -106.558 -58.0243 -28.4267 13.0238 19.7284 -49.7358 53.0021 TIMING: 435480 CPU: 1387.93, 0.00310854/step Wall: 1387.93, 0.00310854/step, 0.0557119 hours remaining, 239.363281 MB of memory in use. ENERGY: 435480 3967.7616 20629.7121 14671.4061 267.7917 -202797.9271 2828.8188 105.9254 0.0000 52185.9589 -108140.5525 299.9134 -160326.5114 -107780.9200 300.1863 -29.1449 -9.6466 766585.0681 12.1939 12.2856 PRESSURE: 435520 -72.1368 39.5594 173.367 73.3947 116.899 185.858 158.914 84.6246 -155.8 GPRESSURE: 435520 -31.942 62.7597 205.258 34.7164 125.651 203.521 128.669 96.4771 -121.53 PRESSAVG: 435520 -111.875 88.1138 -66.0034 95.2756 62.3281 110.941 -23.352 14.0651 -28.8296 GPRESSAVG: 435520 -109.998 83.9692 -47.0698 97.7845 62.9595 106.186 -22.6469 7.51068 -31.9868 TIMING: 435520 CPU: 1388.06, 0.0031175/step Wall: 1388.06, 0.0031175/step, 0.0558379 hours remaining, 239.363281 MB of memory in use. ENERGY: 435520 3966.4184 20478.7191 14618.8581 243.7499 -202704.2016 2982.5869 109.8004 0.0000 52198.4478 -108105.6211 299.9852 -160304.0689 -107744.9490 300.0117 -37.0126 -9.2737 766304.1500 -26.1256 -26.3417 PRESSURE: 435560 -259.465 121.939 -46.1654 208.005 59.2222 -156.884 -151.219 -198.734 204.787 GPRESSURE: 435560 -249.741 -45.5101 -15.1316 150.826 81.1327 -97.9053 -191.456 -226.03 237.742 PRESSAVG: 435560 -41.7969 -107.576 124.238 -46.0512 -18.4625 110.734 45.8113 45.7987 18.6394 GPRESSAVG: 435560 -42.1671 -102.352 116.716 -47.9668 -18.7473 121.091 41.37 44.367 21.025 TIMING: 435560 CPU: 1388.18, 0.00310582/step Wall: 1388.18, 0.00310582/step, 0.0555942 hours remaining, 239.363281 MB of memory in use. ENERGY: 435560 3944.1201 20461.0650 14645.7763 256.4835 -203020.9369 3159.7541 114.9437 0.0000 52359.9729 -108078.8212 300.9135 -160438.7941 -107715.4196 299.8054 1.5146 23.0446 765460.3355 -13.8733 -13.2964 PRESSURE: 435600 -46.5636 -183.379 126.09 -103.157 -187.182 -37.6683 -10.2829 -20.6702 4.34806 GPRESSURE: 435600 73.404 -224.868 188.481 -162.22 -139.557 -108.456 -8.1166 -23.8813 -54.5307 PRESSAVG: 435600 -66.0838 -211.506 102.097 -124.72 133.351 14.8294 -13.7015 16.9516 118.976 GPRESSAVG: 435600 -60.3135 -210.173 103.174 -129.893 137.641 13.2934 -10.0022 20.9455 109.683 TIMING: 435600 CPU: 1388.3, 0.00310668/step Wall: 1388.3, 0.00310669/step, 0.0555752 hours remaining, 239.363281 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: 435600 3986.1202 20447.6420 14669.7279 263.8302 -202853.6494 2976.9933 114.2393 0.0000 52329.8803 -108065.2162 300.7405 -160395.0965 -107698.4354 300.5282 -76.4660 -40.2278 766545.2844 62.0809 62.3369 PRESSURE: 435640 182.719 195.607 229.985 242.284 372.552 -76.7268 104.314 -97.0113 -139.654 GPRESSURE: 435640 215.167 209.83 252.356 316.722 371.284 34.1491 16.9237 -85.4679 -100.183 PRESSAVG: 435640 98.1012 34.9367 160.321 98.0557 -23.7812 -5.04839 31.8408 6.02615 -37.1108 GPRESSAVG: 435640 95.7902 33.5555 160.811 101.943 -27.3861 -6.69944 29.6895 -2.25496 -30.4846 TIMING: 435640 CPU: 1388.43, 0.00312166/step Wall: 1388.43, 0.00312165/step, 0.0558083 hours remaining, 239.363281 MB of memory in use. ENERGY: 435640 3945.7288 20579.6432 14665.0455 237.7439 -203172.1838 3279.1356 111.4568 0.0000 52365.1583 -107988.2716 300.9433 -160353.4299 -107623.4981 301.0204 138.5391 162.0892 765571.7130 12.4031 12.6399 PRESSURE: 435680 107.983 -139.422 101.014 -103.065 -400.885 -47.4584 -52.2021 -122.305 -339.09 GPRESSURE: 435680 79.7546 -200.749 152.575 31.8451 -276.464 -66.1689 -1.51185 -108.586 -357.66 PRESSAVG: 435680 20.8648 -50.6345 139.499 -19.2985 2.33426 5.77584 3.94505 -55.1061 64.2383 GPRESSAVG: 435680 19.2608 -47.0773 138.296 -13.1033 4.28445 1.67983 8.30812 -47.6655 64.7845 TIMING: 435680 CPU: 1388.55, 0.00310919/step Wall: 1388.55, 0.00310919/step, 0.0555509 hours remaining, 239.363281 MB of memory in use. ENERGY: 435680 3994.6372 20619.3250 14675.0517 261.1124 -202981.6291 3052.4160 113.9677 0.0000 52193.7260 -108071.3933 299.9581 -160265.1193 -107712.7766 300.6300 -210.6637 -184.7900 765513.0357 29.1458 29.4433 PRESSURE: 435720 71.4007 -290.582 377.931 -244.864 356.401 -100.666 215.936 -113.696 122.957 GPRESSURE: 435720 161.443 -355.574 336.48 -287.908 360.477 -7.6614 179.831 -59.7844 96.4842 PRESSAVG: 435720 18.3822 -13.2471 172.824 33.0147 -10.3099 129.078 9.42782 79.4799 -31.1495 GPRESSAVG: 435720 23.925 -24.0131 170.619 29.2056 -13.4948 135.879 -2.58292 75.8632 -33.6664 TIMING: 435720 CPU: 1388.68, 0.00312592/step Wall: 1388.68, 0.00312592/step, 0.055815 hours remaining, 239.363281 MB of memory in use. ENERGY: 435720 3904.5152 20696.5508 14639.6494 256.4864 -203163.4408 3185.8386 106.7626 0.0000 52248.8076 -108124.8301 300.2746 -160373.6378 -107764.5896 299.8153 183.5862 206.1346 766032.3685 -7.6924 -7.7454 PRESSURE: 435760 -68.5274 143.217 127.638 185.149 -161.375 97.4548 12.3961 127.663 -2.94816 GPRESSURE: 435760 14.7992 239.95 174.103 86.6668 -147.898 43.5436 -77.6495 52.8228 -14.7598 PRESSAVG: 435760 -47.5034 -113.663 250.373 -71.8963 41.7033 52.0813 103.145 59.1748 55.7622 GPRESSAVG: 435760 -49.0514 -104.778 252.318 -78.0975 42.7925 42.7436 105.643 56.9992 56.273 TIMING: 435760 CPU: 1388.8, 0.00314316/step Wall: 1388.8, 0.00314316/step, 0.056088 hours remaining, 239.363281 MB of memory in use. ENERGY: 435760 3911.7863 20367.4295 14621.8345 243.1254 -202902.2324 2885.1093 105.8518 0.0000 52558.5137 -108208.5819 302.0545 -160767.0956 -107834.2701 300.4758 -77.6168 -49.2862 767034.9665 16.6541 16.6714 PRESSURE: 435800 17.2076 -33.2554 68.6703 -59.1595 106.342 -23.6511 72.7487 -7.59121 14.9234 GPRESSURE: 435800 77.8637 -49.3862 125.224 -90.2997 106.239 16.1034 -110.249 -95.5027 29.0529 PRESSAVG: 435800 66.2366 16.3938 18.8534 27.433 82.3293 -46.754 -29.6164 -8.41722 -93.6572 GPRESSAVG: 435800 57.3502 17.3146 17.0686 24.6014 85.3365 -45.1964 -20.8302 -5.39226 -87.5782 TIMING: 435800 CPU: 1388.93, 0.00309924/step Wall: 1388.93, 0.00309925/step, 0.0552699 hours remaining, 239.363281 MB of memory in use. ENERGY: 435800 3938.0688 20502.5966 14626.4391 255.9787 -203202.5337 3306.0820 110.6765 0.0000 52216.5726 -108246.1194 300.0894 -160462.6920 -107879.1383 300.2107 46.1577 71.0519 766285.6497 18.3029 18.3695 PRESSURE: 435840 -17.7086 -259.665 -108.412 -272.562 170.831 92.8129 -49.9695 90.3332 77.4508 GPRESSURE: 435840 52.3465 -247.576 -73.4544 -281.198 179.434 105.4 -67.2667 31.0636 100.946 PRESSAVG: 435840 -136.434 34.177 16.3058 6.36779 129.477 -6.7979 54.4281 -6.16133 107.011 GPRESSAVG: 435840 -129.841 26.9789 10.4104 18.6227 125.574 -0.244014 48.7472 -8.85225 104.569 TIMING: 435840 CPU: 1389.05, 0.0030856/step Wall: 1389.05, 0.0030856/step, 0.0549923 hours remaining, 239.363281 MB of memory in use. ENERGY: 435840 3935.8639 20645.2440 14658.1368 246.7569 -203087.0661 3142.0362 116.7854 0.0000 52114.1768 -108228.0661 299.5009 -160342.2430 -107880.0329 300.0801 76.8577 110.9090 766293.8763 33.3516 33.4340 PRESSURE: 435880 -245.204 105.526 -13.856 75.2416 54.6914 81.5483 77.8635 28.8465 327.126 GPRESSURE: 435880 -237.753 72.5361 -48.078 -4.21517 120.937 120.839 51.2956 65.6111 294.893 PRESSAVG: 435880 -88.3407 -62.3347 -15.8802 -79.993 -17.6634 21.6646 57.2408 -1.3335 -18.2033 GPRESSAVG: 435880 -89.35 -67.8786 -2.63174 -85.6554 -15.6178 18.5551 50.5566 -2.47875 -20.5559 TIMING: 435880 CPU: 1389.18, 0.0031093/step Wall: 1389.18, 0.0031093/step, 0.0553801 hours remaining, 239.363281 MB of memory in use. ENERGY: 435880 3959.1639 20625.9835 14642.2134 251.5705 -203114.3384 3155.0847 112.7137 0.0000 52030.7992 -108336.8094 299.0217 -160367.6087 -107980.4812 299.4763 45.5379 59.3587 765498.1527 -41.4024 -41.8412 PRESSURE: 435920 -175.124 -258.422 -204.492 -278.657 -130.394 71.1553 -139.722 64.0385 -430.817 GPRESSURE: 435920 -155.277 -113.47 -191.956 -229.527 -191.651 72.359 -148.188 85.4517 -296.352 PRESSAVG: 435920 21.7904 -53.1645 -155.353 -79.5417 -13.6608 72.8436 -70.4383 37.0377 -2.49833 GPRESSAVG: 435920 21.4431 -40.139 -157.977 -75.0413 -13.9887 73.6938 -67.9414 41.2572 -1.25682 TIMING: 435920 CPU: 1389.3, 0.00312256/step Wall: 1389.3, 0.00312256/step, 0.0555815 hours remaining, 239.363281 MB of memory in use. ENERGY: 435920 3944.2152 20511.7269 14605.4150 235.6680 -202698.9898 2887.6799 120.3830 0.0000 51983.9689 -108409.9329 298.7526 -160393.9018 -108060.1890 299.4325 -245.4450 -214.4268 765328.0087 1.8771 2.0659 PRESSURE: 435960 -6.09965 25.9776 58.9798 1.31673 -316.945 -40.7403 81.9405 -80.814 72.3198 GPRESSURE: 435960 -23.8755 7.79777 78.8897 -7.68736 -154.942 26.405 11.8645 -41.361 5.87395 PRESSAVG: 435960 -86.4249 -6.65997 -38.4819 -24.8175 164.408 132.473 -3.94735 122.129 -4.49112 GPRESSAVG: 435960 -85.0253 -16.7397 -44.8266 -24.422 165.832 134.457 2.73531 114.476 -6.63714 TIMING: 435960 CPU: 1389.43, 0.0031069/step Wall: 1389.43, 0.0031069/step, 0.0552683 hours remaining, 239.363281 MB of memory in use. ENERGY: 435960 3962.3337 20543.1690 14597.1334 253.5465 -203059.3898 3043.5596 125.0611 0.0000 52095.7738 -108438.8127 299.3951 -160534.5865 -108076.2596 299.4882 -83.5749 -57.6479 763820.3498 24.4972 24.7230 PRESSURE: 436000 -107.75 80.8429 43.0549 48.3158 95.5768 -14.9174 71.8439 -45.6162 417.315 GPRESSURE: 436000 -14.1464 30.6795 151.335 42.3433 73.2122 65.0576 42.4364 -107.237 429.697 PRESSAVG: 436000 -10.7674 -56.661 58.0305 -90.8871 -41.6073 26.0279 104.25 -23.9962 -5.50204 GPRESSAVG: 436000 -17.617 -49.0087 57.9458 -96.5287 -35.8705 31.0044 100.441 -14.1057 -6.04475 TIMING: 436000 CPU: 1389.55, 0.00318765/step Wall: 1389.55, 0.00318765/step, 0.0566694 hours remaining, 239.363281 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: 436000 3923.9347 20525.0681 14581.3400 234.9124 -202974.6111 2934.1030 131.5166 0.0000 52290.9151 -108352.8212 300.5166 -160643.7363 -107999.5697 299.0890 135.0471 162.9209 764156.8178 -19.2922 -19.8441 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 54.2138 196.499 -15.3619 184.153 169.231 19.2334 10.1164 -7.62574 318.474 GPRESSURE: 436040 123.792 230.284 -23.0574 112.265 167.589 -66.4027 -23.3193 -134.802 336.936 PRESSAVG: 436040 -93.3883 -6.56631 -38.5667 -23.4525 113.382 -91.0996 -14.9698 -115.086 32.7404 GPRESSAVG: 436040 -84.609 -6.24696 -34.7651 -27.9521 102.4 -97.3002 -14.579 -121.21 37.026 TIMING: 436040 CPU: 1389.79, 0.00590631/step Wall: 1389.79, 0.00590631/step, 0.104935 hours remaining, 239.363281 MB of memory in use. ENERGY: 436040 3903.7030 20480.6328 14666.5467 245.9552 -202917.0673 3084.6653 123.0565 0.0000 52013.2727 -108399.2350 298.9210 -160412.5077 -108036.2446 299.0787 180.6395 209.4392 763748.9798 17.5781 18.2722 PRESSURE: 436080 220.958 58.0959 -100.227 66.8475 -41.6898 -236.731 -81.7916 -153.952 -224.931 GPRESSURE: 436080 215.17 -2.80777 -162.915 63.175 74.6046 -270.104 80.3488 -16.7416 -250.457 PRESSAVG: 436080 6.77049 -1.15842 65.3143 -9.51638 92.7432 45.2668 83.8283 66.959 -57.0348 GPRESSAVG: 436080 -2.07781 8.59468 66.2602 -16.1535 100.571 44.3707 85.4122 62.9184 -56.2537 TIMING: 436080 CPU: 1389.91, 0.00310837/step Wall: 1389.91, 0.00310837/step, 0.0551908 hours remaining, 239.363281 MB of memory in use. ENERGY: 436080 3986.0823 20555.9234 14647.0500 243.7588 -202992.7320 3017.1218 118.1047 0.0000 51922.1102 -108502.5808 298.3971 -160424.6910 -108138.9727 299.1591 -15.2212 13.1061 762918.1318 14.1596 14.0797 PRESSURE: 436120 -98.4818 -70.6962 32.7297 -52.3101 228.05 112.812 65.6605 165.744 156.792 GPRESSURE: 436120 12.1783 -107.978 44.388 -41.2392 167.794 32.9072 -17.7791 144.239 201.617 PRESSAVG: 436120 -24.6173 3.49603 -31.0726 18.6766 59.2826 -31.1179 -11.0516 46.9986 -17.7288 GPRESSAVG: 436120 -16.8767 -5.54605 -36.6565 36.6943 55.7296 -28.2733 -11.0946 50.8788 -22.5605 TIMING: 436120 CPU: 1390.04, 0.0031272/step Wall: 1390.04, 0.0031272/step, 0.0554904 hours remaining, 239.363281 MB of memory in use. ENERGY: 436120 3895.8469 20551.3401 14616.8009 253.6662 -203124.0913 2835.4782 106.7022 0.0000 52323.9776 -108540.2794 300.7066 -160864.2570 -108182.9631 299.7670 95.4532 127.1964 762892.8360 5.6455 5.4308 PRESSURE: 436160 -193.395 -187.37 -166.166 -210.756 224.442 5.26382 -118.142 60.4151 220.612 GPRESSURE: 436160 -121.31 -130.031 -95.8184 -272.34 262.155 19.5823 -134.167 41.2895 169.161 PRESSAVG: 436160 -166.247 -176.482 -35.826 -178.612 -20.244 -16.0542 7.11571 35.4981 -29.5336 GPRESSAVG: 436160 -170.757 -179.021 -23.5368 -193.871 -16.8153 -15.1442 -0.461692 40.2093 -29.1686 TIMING: 436160 CPU: 1390.16, 0.00312127/step Wall: 1390.16, 0.00312126/step, 0.0553503 hours remaining, 239.363281 MB of memory in use. ENERGY: 436160 3962.8353 20437.1200 14602.3993 265.0509 -203028.5264 2940.4728 115.3630 0.0000 52113.6106 -108591.6744 299.4976 -160705.2850 -108237.2720 300.3458 83.8864 103.3354 764179.9380 -72.0082 -72.2471 PRESSURE: 436200 -504.648 124.35 -73.4632 46.2817 -15.1576 -280.444 -54.0498 -202.702 99.4619 GPRESSURE: 436200 -527.558 72.7562 -82.4045 153.183 108.753 -280.83 -3.46952 -225.923 76.6471 PRESSAVG: 436200 -181.188 41.9993 -13.6323 -14.1921 158.109 -10.0666 20.5698 68.8754 31.461 GPRESSAVG: 436200 -184.345 46.8772 -25.8471 -6.09549 160.078 -15.731 29.7037 64.3968 32.6797 TIMING: 436200 CPU: 1390.29, 0.00309991/step Wall: 1390.29, 0.00309991/step, 0.0549372 hours remaining, 239.363281 MB of memory in use. ENERGY: 436200 3981.7838 20646.9686 14659.4870 266.6577 -203219.3885 3001.2461 116.5325 0.0000 52060.7565 -108485.9562 299.1939 -160546.7127 -108139.0511 299.5077 -140.1146 -114.0526 765146.1724 2.7941 2.8041 PRESSURE: 436240 -410.665 -63.3182 73.7411 -126.313 -198.581 171.409 64.0867 167.622 -550.241 GPRESSURE: 436240 -365.846 -99.9652 70.5796 -212.127 -211.32 129.31 74.5773 194.591 -513.481 PRESSAVG: 436240 -26.2646 -35.5233 38.0224 -105.151 52.9726 38.8346 34.5779 78.3611 23.5668 GPRESSAVG: 436240 -18.8104 -37.7028 46.0635 -100.692 43.2385 47.7708 35.9922 69.5258 25.0777 TIMING: 436240 CPU: 1390.41, 0.00310583/step Wall: 1390.41, 0.00310583/step, 0.0550078 hours remaining, 239.363281 MB of memory in use. ENERGY: 436240 3905.3369 20626.6278 14687.4266 250.6494 -202839.3888 2670.0595 120.3530 0.0000 52248.2811 -108330.6546 300.2716 -160578.9356 -107972.1747 299.5635 -386.4956 -363.5491 765548.9453 16.7583 16.5020 PRESSURE: 436280 -224.022 -4.11652 -22.166 -25.9661 -449.303 231.939 -19.8229 159.306 -49.9507 GPRESSURE: 436280 -239.598 160.114 155.792 30.858 -397.904 187.055 -25.6263 -12.3729 16.9987 PRESSAVG: 436280 -27.7894 148.711 -43.052 111.402 -80.9254 139.756 -45.7462 92.7682 19.7385 GPRESSAVG: 436280 -38.4836 153.871 -43.5078 115.159 -70.065 134.212 -54.7433 105.757 20.5235 TIMING: 436280 CPU: 1390.54, 0.00310851/step Wall: 1390.54, 0.00310851/step, 0.0550207 hours remaining, 239.363281 MB of memory in use. ENERGY: 436280 3972.1885 20350.4229 14630.9506 255.2251 -202510.4769 2656.0735 128.0036 0.0000 52211.9296 -108305.6832 300.0627 -160517.6128 -107953.3459 299.9274 -241.0917 -206.8344 765647.8765 -29.6588 -29.3417 LDB: ============= START OF LOAD BALANCING ============== 1403.73 LDB: ============== END OF LOAD BALANCING =============== 1403.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1403.73 PRESSURE: 436320 -31.5957 147.395 49.3054 136.047 -103.235 -148.544 21.2899 -252.302 76.9461 GPRESSURE: 436320 64.2767 54.4928 60.1777 113.272 -93.3111 -82.018 -4.5137 -234.425 37.3467 PRESSAVG: 436320 -66.7252 26.1219 -70.399 7.68693 20.7159 95.3158 -86.731 -4.79979 15.2291 GPRESSAVG: 436320 -55.0131 17.0529 -69.4412 1.71117 15.6547 99.9197 -84.0009 -9.55127 6.37683 TIMING: 436320 CPU: 1390.66, 0.00316156/step Wall: 1390.66, 0.00316156/step, 0.0559245 hours remaining, 240.511719 MB of memory in use. ENERGY: 436320 3994.3277 20363.6172 14642.9436 246.4930 -203215.0112 3212.6746 125.0781 0.0000 52183.0837 -108446.7933 299.8969 -160629.8770 -108095.1396 299.6834 -19.2947 2.7708 765163.0079 -10.2601 -10.9938 PRESSURE: 436360 109.569 -8.27662 -89.4092 -20.9814 73.4436 116.481 -104.296 22.274 153.57 GPRESSURE: 436360 115.772 -115.371 -86.3016 142.608 108.137 177.162 -32.8527 -127.042 193.267 PRESSAVG: 436360 -20.0256 83.6696 -2.24428 71.2911 94.1171 140.069 -26.7062 50.8161 -121.089 GPRESSAVG: 436360 -28.9391 86.2597 -3.17726 71.063 94.8686 135.16 -25.9659 52.9397 -112.704 TIMING: 436360 CPU: 1390.79, 0.00307779/step Wall: 1390.79, 0.00307779/step, 0.0544085 hours remaining, 240.769531 MB of memory in use. ENERGY: 436360 3923.3498 20474.5657 14638.2947 250.4911 -203305.6626 3281.4374 116.0963 0.0000 52251.4204 -108370.0071 300.2896 -160621.4275 -108007.0225 300.2905 112.1942 139.0585 764814.1315 -15.6660 -15.5914 LDB: ============= START OF LOAD BALANCING ============== 1404.04 LDB: Largest compute 7021 load 0.030412 is 15.5% of average load 0.196191 LDB: Average compute 0.004407 is 2.2% of average load 0.196191 LDB: TIME 1404.05 LOAD: AVG 0.196191 MAX 0.214712 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.77 MB LDB: TIME 1404.05 LOAD: AVG 0.196191 MAX 0.214712 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.77 MB LDB: TIME 1404.05 LOAD: AVG 0.196191 MAX 0.214712 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.77 MB LDB: ============== END OF LOAD BALANCING =============== 1404.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1404.05 PRESSURE: 436400 -100.622 78.2646 -128.174 42.8221 -212.755 262.404 -80.0107 268.288 -122.568 GPRESSURE: 436400 -48.8095 101.164 -195.075 -12.7184 -207.884 244.651 -77.3312 106.865 -98.0653 PRESSAVG: 436400 42.9036 -30.5403 -134.056 -59.4714 -17.0415 -36.6462 -121.285 -82.6071 4.14502 GPRESSAVG: 436400 47.2274 -37.4105 -131.235 -53.1107 -19.4049 -34.0368 -119.66 -82.5726 3.29436 TIMING: 436400 CPU: 1390.92, 0.00339322/step Wall: 1390.92, 0.00339321/step, 0.0599468 hours remaining, 239.285156 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: 436400 3937.7696 20557.1945 14618.4722 249.2782 -202512.2868 2657.7857 122.7981 0.0000 51906.3841 -108462.6045 298.3067 -160368.9887 -108094.8491 299.4975 -145.3150 -118.2530 766057.5665 10.0024 10.3723 PRESSURE: 436440 55.2364 55.769 -68.2947 36.024 -407.27 -167.555 25.3149 -116.782 -269.516 GPRESSURE: 436440 -10.3379 100.16 -93.9662 8.32779 -386.342 -118.122 -7.84734 -85.4172 -139.047 PRESSAVG: 436440 -52.9562 -118.947 -66.7282 -151.682 24.3769 -107.465 13.6993 -66.1819 35.5218 GPRESSAVG: 436440 -60.1049 -109.218 -69.7657 -162.125 28.0119 -121.527 7.09224 -72.8027 41.4677 TIMING: 436440 CPU: 1391.05, 0.00310325/step Wall: 1391.05, 0.00310325/step, 0.0547896 hours remaining, 239.449219 MB of memory in use. ENERGY: 436440 3938.0408 20477.8946 14747.4843 247.8802 -202748.8999 2855.8119 116.6557 0.0000 51901.1420 -108463.9905 298.2766 -160365.1324 -108101.2541 298.8421 -207.1832 -178.5759 764468.8450 2.3142 3.1249 PRESSURE: 436480 -157.778 166.99 -130.962 186.993 41.5216 -60.59 -67.3965 -2.4401 -157.986 GPRESSURE: 436480 -130.98 103.989 -180.348 217.273 174.231 6.41101 -160.235 -88.2694 -250.337 PRESSAVG: 436480 -21.9137 -77.4092 -142.998 -82.5862 -32.6262 -18.5901 -49.399 31.9192 67.0471 GPRESSAVG: 436480 -15.961 -85.4044 -138.144 -81.9056 -32.7967 -1.64648 -45.217 27.5318 58.9677 TIMING: 436480 CPU: 1391.17, 0.00313832/step Wall: 1391.17, 0.00313832/step, 0.0553739 hours remaining, 239.449219 MB of memory in use. ENERGY: 436480 3874.8228 20614.0149 14647.6921 251.4287 -202980.6388 2759.8790 122.0055 0.0000 52208.3900 -108502.4057 300.0423 -160710.7957 -108138.4257 299.7923 -91.4143 -69.0283 764324.1492 4.1691 3.4033 PRESSURE: 436520 4.90543 -248.995 37.8567 -179.636 165.741 -78.8729 94.5234 -35.6899 259.15 GPRESSURE: 436520 15.3644 -256.37 -37.7918 -132.534 230.868 -64.1645 127.34 -84.9386 273.678 PRESSAVG: 436520 -43.1585 -49.6769 -78.8971 5.23375 74.2935 -98.2879 -26.2795 -47.6932 -3.65986 GPRESSAVG: 436520 -41.558 -45.2466 -88.8849 15.0745 73.8291 -103.718 -19.9427 -39.2136 -1.36997 TIMING: 436520 CPU: 1391.3, 0.00310424/step Wall: 1391.3, 0.00310424/step, 0.0547382 hours remaining, 239.449219 MB of memory in use. ENERGY: 436520 3936.1727 20544.7677 14615.1768 245.4506 -202914.5086 2852.2310 120.3837 0.0000 52054.6825 -108545.6435 299.1590 -160600.3260 -108189.9550 299.2375 143.2653 173.3035 763924.5329 9.1584 10.3004 PRESSURE: 436560 191.445 -298.698 -234.261 -200.308 -12.7568 56.8261 -221.037 103.808 219.844 GPRESSURE: 436560 255.732 -269.359 -230.738 -130.785 2.26075 11.4277 -38.0678 195.759 213.649 PRESSAVG: 436560 22.6891 -117.199 -53.8995 -33.6305 27.222 -61.8591 -10.3904 -14.3093 -21.336 GPRESSAVG: 436560 22.1558 -122.377 -47.7259 -31.1928 26.0399 -65.6626 -14.6942 -11.7497 -20.8541 TIMING: 436560 CPU: 1391.42, 0.00311724/step Wall: 1391.42, 0.00311724/step, 0.0549327 hours remaining, 239.449219 MB of memory in use. ENERGY: 436560 3967.3184 20517.0248 14635.3271 243.1262 -203165.9555 2998.6910 129.7605 0.0000 52045.6432 -108629.0643 299.1070 -160674.7076 -108265.6374 298.9825 132.8441 157.2140 761642.0416 9.5250 9.1139 PRESSURE: 436600 44.3964 -14.3083 398.442 64.5135 -5.02708 134.623 317.617 73.3466 -329.748 GPRESSURE: 436600 112.274 -97.2509 362.093 1.07471 3.6518 101.407 244.078 168.97 -312.898 PRESSAVG: 436600 13.1757 -98.2789 93.8399 3.26808 -21.5062 44.2506 62.1361 29.6483 -28.7712 GPRESSAVG: 436600 19.2102 -87.9872 90.036 0.146977 -29.2247 46.5574 64.2217 23.2438 -26.4331 TIMING: 436600 CPU: 1391.54, 0.00310492/step Wall: 1391.54, 0.00310492/step, 0.0546811 hours remaining, 239.449219 MB of memory in use. ENERGY: 436600 4001.6290 20309.8494 14626.6429 237.2964 -203013.9370 2869.3326 120.9179 0.0000 52224.4171 -108623.8517 300.1344 -160848.2688 -108259.4710 299.2119 -96.7927 -65.6572 762087.7399 -12.3673 -12.1492 PRESSURE: 436640 37.2364 76.9304 13.7274 112.235 16.8792 -7.78959 -136.083 -76.8946 89.2996 GPRESSURE: 436640 25.8482 -25.8585 14.0221 -6.09937 124.98 -101.994 -181.554 -45.8328 90.9411 PRESSAVG: 436640 -156.711 -64.729 69.2726 -10.7803 -65.1463 171.068 -53.1846 92.8484 -18.7842 GPRESSAVG: 436640 -167.388 -83.8061 68.7193 -9.9244 -51.4381 168.887 -58.5869 91.798 -21.6186 TIMING: 436640 CPU: 1391.67, 0.0031422/step Wall: 1391.67, 0.00314219/step, 0.0553026 hours remaining, 239.449219 MB of memory in use. ENERGY: 436640 3986.8119 20495.8855 14674.2740 258.0515 -203127.3850 2840.2429 117.8666 0.0000 52107.2788 -108646.9738 299.4612 -160754.2526 -108292.2320 298.7905 47.8051 80.5899 762741.8020 -80.2139 -80.1481 PRESSURE: 436680 -382.84 -142.403 123.473 -173.885 -156.784 -119.278 -4.93269 -119.532 138.515 GPRESSURE: 436680 -342.665 -25.7056 44.326 -83.7156 -142.463 -15.9893 -25.762 -45.2912 176.454 PRESSAVG: 436680 -97.7877 33.1851 49.0804 33.7453 27.5886 1.95633 -103.056 -35.931 -38.4711 GPRESSAVG: 436680 -95.6612 46.1101 48.112 33.3138 26.4124 -3.36535 -97.7692 -32.0547 -37.8539 TIMING: 436680 CPU: 1391.79, 0.00312207/step Wall: 1391.79, 0.00312207/step, 0.0549137 hours remaining, 239.449219 MB of memory in use. ENERGY: 436680 3973.4746 20416.7466 14637.9378 239.6577 -202771.0606 2751.8752 117.3012 0.0000 51923.8767 -108710.1907 298.4072 -160634.0674 -108348.4266 298.9920 -133.7032 -102.8916 763866.5026 -36.2234 -35.7009 PRESSURE: 436720 -161.387 139.605 -119.07 67.8667 57.2496 85.9657 -216.437 120.231 -184.018 GPRESSURE: 436720 -144.042 184.427 -58.5922 23.9159 144.43 29.8332 -119.882 146.389 -210.572 PRESSAVG: 436720 -52.1379 89.259 22.319 31.3586 102.559 31.5032 -82.6563 45.5562 -66.2063 GPRESSAVG: 436720 -51.662 94.3671 21.5003 24.5485 99.073 35.1537 -87.8715 37.9027 -63.9704 TIMING: 436720 CPU: 1391.92, 0.00314247/step Wall: 1391.92, 0.00314247/step, 0.0552377 hours remaining, 239.449219 MB of memory in use. ENERGY: 436720 3959.7831 20493.8531 14617.2334 251.9118 -202967.6430 2764.3314 112.7933 0.0000 52005.3522 -108762.3847 298.8755 -160767.7369 -108399.1400 298.3951 -96.0517 -70.0613 764482.5391 -5.2617 -5.5198 PRESSURE: 436760 -64.6044 96.743 -118.056 20.658 180.089 -172.737 -140.919 -154.625 -227.816 GPRESSURE: 436760 -37.8985 84.2703 -188.459 13.2066 211.799 -167.736 -235.753 -135.527 -203.383 PRESSAVG: 436760 -146.009 31.4574 -32.8266 -40.2514 127.299 -32.4041 -105.47 4.76203 121.244 GPRESSAVG: 436760 -143.723 28.6565 -29.9525 -38.0103 130.82 -26.4722 -99.185 7.93032 115.493 TIMING: 436760 CPU: 1392.05, 0.00313807/step Wall: 1392.05, 0.00313807/step, 0.0551255 hours remaining, 239.449219 MB of memory in use. ENERGY: 436760 4033.7819 20482.4570 14577.3062 250.6490 -203057.0195 2936.5848 115.7084 0.0000 52004.6041 -108655.9282 298.8712 -160660.5323 -108308.9033 299.2811 -37.4437 -9.8276 764290.2901 34.1780 34.1968 PRESSURE: 436800 -297.078 -72.2512 -53.2168 -167.072 -128.91 267.625 -14.5724 229.611 -347.801 GPRESSURE: 436800 -294.458 -122.406 -25.5593 -241.583 -60.6778 175.45 -89.153 66.3166 -321.801 PRESSAVG: 436800 -80.5173 40.5873 -163.269 -47.5245 117.464 66.8854 -144.675 41.415 -72.1608 GPRESSAVG: 436800 -85.1832 40.3 -170.871 -45.6005 115.221 62.4621 -153.735 43.0166 -64.6264 TIMING: 436800 CPU: 1392.17, 0.00309586/step Wall: 1392.17, 0.00309585/step, 0.0543494 hours remaining, 239.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 436800 3980.2654 20341.3635 14547.1446 254.8276 -202950.8399 2891.8474 120.6874 0.0000 52168.7971 -108645.9069 299.8148 -160814.7041 -108276.8620 299.0053 -257.9295 -225.6457 763935.6531 -11.7381 -11.5296 PRESSURE: 436840 66.9196 232.599 -79.7787 161.963 -181.249 140.156 41.3954 107.759 147.747 GPRESSURE: 436840 37.5109 307.059 -256.973 89.7413 -139.582 153.607 162.309 66.0365 204.987 PRESSAVG: 436840 19.9334 37.1138 -119.538 -51.8546 74.0693 52.1779 -35.1739 19.8599 64.8372 GPRESSAVG: 436840 30.0297 38.9482 -120.356 -56.6648 74.3739 46.4321 -24.8545 28.8303 55.0138 TIMING: 436840 CPU: 1392.3, 0.00313789/step Wall: 1392.3, 0.00313789/step, 0.0550525 hours remaining, 239.886719 MB of memory in use. ENERGY: 436840 4086.7631 20344.8502 14617.1676 244.2076 -203232.1710 3069.3232 119.6976 0.0000 52166.8790 -108583.2826 299.8038 -160750.1616 -108224.2013 299.5411 11.1392 34.3055 763300.1809 52.9466 53.1392 PRESSURE: 436880 -15.7805 -5.70208 -238.629 -37.3731 62.2432 119.077 -133.558 41.732 54.902 GPRESSURE: 436880 13.5241 -38.8569 -261.42 13.7778 73.3632 136.831 -89.537 -10.5169 99.0264 PRESSAVG: 436880 29.3171 119.384 -150.926 74.6988 -0.951664 187.073 -30.1294 130.41 19.7058 GPRESSAVG: 436880 25.4008 118.156 -146.485 87.5058 -3.23119 197.252 -30.4526 122.386 23.7 TIMING: 436880 CPU: 1392.42, 0.00311378/step Wall: 1392.42, 0.00311378/step, 0.054595 hours remaining, 239.886719 MB of memory in use. ENERGY: 436880 4040.1439 20538.8884 14607.4877 254.2476 -202986.8286 2912.5150 111.3225 0.0000 51961.5034 -108560.7202 298.6235 -160522.2236 -108208.3609 299.1249 33.7882 61.9712 762899.4560 16.0237 15.2899 PRESSURE: 436920 70.1547 -60.6633 0.260663 -70.7959 345.44 147.206 27.4994 58.7112 367.069 GPRESSURE: 436920 85.9645 -79.0721 -108.413 -119.526 388.385 53.3061 -12.2267 94.0695 375.856 PRESSAVG: 436920 -0.601376 -33.4784 -68.904 -61.082 35.292 61.0165 -0.461636 -22.7295 29.2282 GPRESSAVG: 436920 -0.240484 -37.6227 -63.8765 -76.3855 37.2535 56.1871 -4.20013 -18.5314 28.6716 TIMING: 436920 CPU: 1392.55, 0.00314407/step Wall: 1392.55, 0.00314406/step, 0.055091 hours remaining, 239.886719 MB of memory in use. ENERGY: 436920 3991.8000 20450.2378 14557.7166 247.6265 -203408.2468 3206.3986 117.6609 0.0000 52318.1750 -108518.6314 300.6733 -160836.8064 -108153.4985 299.8241 260.8879 283.4018 762702.6763 21.3063 21.8949 PRESSURE: 436960 -135.652 -181.359 -24.5905 -216.482 259.335 7.57489 -20.5183 -38.8595 -439.012 GPRESSURE: 436960 -136.86 -42.2859 10.4328 -292.103 328.806 -67.9289 39.5576 67.1205 -413.677 PRESSAVG: 436960 -117.492 -18.7038 -97.5327 -31.3049 -4.21739 128.745 -77.61 47.8436 65.914 GPRESSAVG: 436960 -125.238 -15.0147 -107.782 -21.8821 -3.52655 128.318 -75.0048 48.3187 71.5589 TIMING: 436960 CPU: 1392.67, 0.00310509/step Wall: 1392.67, 0.00310509/step, 0.0543736 hours remaining, 239.886719 MB of memory in use. ENERGY: 436960 3994.5557 20551.2022 14615.1398 248.6749 -202964.7787 2809.8534 112.2414 0.0000 52052.1820 -108580.9292 299.1446 -160633.1112 -108218.6787 299.4864 -105.1100 -73.9103 763488.5513 -18.5983 -19.0686 PRESSURE: 437000 74.0769 -7.88423 -8.82639 -41.7925 211.33 30.3376 -29.3406 52.9077 126.18 GPRESSURE: 437000 177.533 13.3438 -114.709 -114.636 220.863 -2.18654 -7.24099 12.591 82.717 PRESSAVG: 437000 24.6355 -43.7854 -80.2212 -73.5379 77.3112 45.0283 -92.2966 42.8295 -65.5379 GPRESSAVG: 437000 32.6806 -45.8314 -69.4467 -77.3834 78.6769 40.4258 -103.115 35.5718 -73.5998 TIMING: 437000 CPU: 1392.8, 0.00317828/step Wall: 1392.8, 0.00317827/step, 0.0556198 hours remaining, 239.886719 MB of memory in use. ENERGY: 437000 3910.3668 20415.1762 14636.7970 227.6872 -202859.3979 2850.6899 109.9561 0.0000 52199.0372 -108509.6875 299.9886 -160708.7247 -108137.7096 299.4378 137.1955 160.3712 762979.4266 12.1363 12.5859 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 -358.094 102.842 107.664 54.9917 155.704 113.768 60.8512 188.528 384.202 GPRESSURE: 437040 -244.968 123.964 91.0845 98.2033 119.789 185.584 132.149 261.214 403.366 PRESSAVG: 437040 -139.589 14.0136 108.388 -29.3578 169.515 -39.6582 51.4421 19.9544 58.2284 GPRESSAVG: 437040 -142.93 12.2777 106.823 -19.1614 168.498 -31.3025 67.9507 30.3005 61.3086 TIMING: 437040 CPU: 1393.01, 0.00533295/step Wall: 1393.01, 0.00533295/step, 0.0932674 hours remaining, 239.886719 MB of memory in use. ENERGY: 437040 3982.3490 20598.1188 14624.9553 239.3622 -202813.5153 2766.7651 109.0706 0.0000 51939.5145 -108553.3796 298.4971 -160492.8942 -108195.2536 299.0551 60.6038 92.7288 763034.3470 29.3848 28.9588 PRESSURE: 437080 64.1863 71.3558 -346.743 19.3992 -547.017 201.185 -311.525 250.529 -282.849 GPRESSURE: 437080 38.8668 65.1633 -301.408 -64.9342 -444.285 52.8278 -326.486 295.141 -275.309 PRESSAVG: 437080 -17.0926 136.359 -137.692 78.8381 19.2176 22.0808 -137.353 83.8325 28.6477 GPRESSAVG: 437080 -15.4349 137.583 -131.653 73.4213 19.1999 19.5056 -149.55 82.4908 28.0093 TIMING: 437080 CPU: 1393.13, 0.00311249/step Wall: 1393.13, 0.00311249/step, 0.0543994 hours remaining, 239.886719 MB of memory in use. ENERGY: 437080 4066.3240 20488.4949 14637.3617 236.3878 -203050.1077 2884.9207 108.9699 0.0000 52130.8628 -108496.7859 299.5968 -160627.6487 -108137.2666 299.3852 -255.2268 -226.9089 763777.6451 10.2576 10.5914 PRESSURE: 437120 -302.95 16.23 -230.536 6.20611 -82.6683 79.8759 -190.783 72.974 157.97 GPRESSURE: 437120 -245.993 44.777 -286.155 111.255 -68.4923 103.934 -162.431 37.9707 153.942 PRESSAVG: 437120 -27.0794 6.00292 -188.797 -24.4247 -5.37351 -35.8556 -144.789 -14.3456 -57.2625 GPRESSAVG: 437120 -26.0323 11.4728 -194.544 -32.4845 -10.2044 -39.3257 -152.542 -21.0598 -52.8882 TIMING: 437120 CPU: 1393.26, 0.00312869/step Wall: 1393.26, 0.00312868/step, 0.0546477 hours remaining, 239.886719 MB of memory in use. ENERGY: 437120 4000.9674 20656.1817 14549.0342 220.2596 -203355.5063 2911.9900 115.3889 0.0000 52498.2083 -108403.4763 301.7079 -160901.6846 -108034.8738 300.4251 -75.8830 -53.5146 764094.3402 -29.9051 -29.7083 PRESSURE: 437160 42.3161 102.644 160.298 84.6657 -195.612 -214.35 226.689 -229.915 -16.9487 GPRESSURE: 437160 28.2839 -112.913 130.582 101.185 -165.797 -190.413 59.4393 -196.93 62.28 PRESSAVG: 437160 -122.84 32.3199 -65.2752 22.1578 144.935 5.92268 -17.6309 -7.52632 47.4146 GPRESSAVG: 437160 -122.395 24.6443 -57.6251 25.3812 146.916 7.43619 -4.82613 5.31843 44.5181 TIMING: 437160 CPU: 1393.38, 0.00311475/step Wall: 1393.38, 0.00311475/step, 0.0543696 hours remaining, 239.886719 MB of memory in use. ENERGY: 437160 4022.1786 20650.6742 14580.6137 260.5187 -202911.9415 2791.3591 107.8853 0.0000 52109.3376 -108389.3740 299.4731 -160498.7117 -108029.8010 300.6732 -56.7482 -25.0777 764240.8410 23.1700 23.0128 PRESSURE: 437200 -42.1213 -115.478 -123.755 -121.05 -186.452 -36.1498 -73.8021 24.7577 -158.423 GPRESSURE: 437200 -3.96975 -92.4686 -221.957 29.1185 -106.099 12.1311 -128.89 84.197 -208.004 PRESSAVG: 437200 10.9779 49.3698 -144.56 41.1895 24.8447 -25.6411 -78.1887 -7.18691 -45.6716 GPRESSAVG: 437200 9.21678 40.2969 -152.5 55.4477 30.414 -17.8897 -77.7133 -9.7695 -49.536 TIMING: 437200 CPU: 1393.51, 0.00311739/step Wall: 1393.51, 0.00311739/step, 0.0543811 hours remaining, 239.886719 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: 437200 4046.9672 20625.2412 14592.4452 270.1974 -202719.3117 2608.5941 106.8358 0.0000 52099.4558 -108369.5750 299.4163 -160469.0308 -108001.0401 299.5027 -128.9988 -106.0243 764534.1819 -3.2830 -3.3017 PRESSURE: 437240 195.018 -1.46611 191.251 6.71583 49.8077 -12.1601 175.538 82.4692 -88.0296 GPRESSURE: 437240 198.127 -21.2425 232.626 -12.8535 85.8728 -10.3029 70.6855 33.8418 -65.9517 PRESSAVG: 437240 -3.23335 -110.24 -124.25 -109.2 154.12 -115.054 -100.288 -32.023 8.71337 GPRESSAVG: 437240 -3.41558 -95.0177 -121.433 -120.546 153.118 -123.669 -107.316 -29.7249 9.07578 TIMING: 437240 CPU: 1393.63, 0.00311967/step Wall: 1393.63, 0.00311967/step, 0.0543862 hours remaining, 239.886719 MB of memory in use. ENERGY: 437240 4025.4742 20756.2326 14582.6562 255.1861 -203321.9190 3223.3274 116.0380 0.0000 51986.9784 -108376.0261 298.7699 -160363.0045 -108024.8066 299.4678 52.2654 72.6827 762542.5634 53.1999 52.9261 PRESSURE: 437280 -32.2486 -123.1 -13.9047 -120.727 514.484 -204.419 -96.2111 -106.292 -119.782 GPRESSURE: 437280 -14.3762 -135.436 -167.83 -31.7889 602.437 -275.679 -40.6193 -115.048 -132.464 PRESSAVG: 437280 -53.7812 -27.7769 -7.21803 -19.5832 80.4953 -91.2633 -65.1494 4.94122 -9.44518 GPRESSAVG: 437280 -50.3362 -41.9579 -14.4342 -18.1123 74.0413 -94.6273 -56.2673 -2.8477 -7.00635 TIMING: 437280 CPU: 1393.76, 0.00314359/step Wall: 1393.76, 0.00314359/step, 0.0547684 hours remaining, 239.886719 MB of memory in use. ENERGY: 437280 4115.2764 20662.0941 14564.9820 226.7589 -202984.0528 2905.5959 111.4746 0.0000 52054.9775 -108342.8933 299.1607 -160397.8708 -107976.6069 300.0523 120.8179 151.8656 763290.7372 5.7563 5.5662 PRESSURE: 437320 65.5357 -40.2016 196.135 -45.6621 226.211 -55.3625 61.0383 -88.1356 48.0712 GPRESSURE: 437320 53.3194 -39.9499 252.657 -46.6644 227.19 -80.6644 200.494 33.68 134.023 PRESSAVG: 437320 -76.5983 -104.647 53.7691 -111.171 136.747 -52.5753 -55.0204 -8.02859 -68.024 GPRESSAVG: 437320 -76.8762 -83.8398 64.4996 -114.571 136.23 -42.4362 -62.3261 -12.8052 -68.7725 TIMING: 437320 CPU: 1393.88, 0.00311948/step Wall: 1393.88, 0.00311948/step, 0.0543137 hours remaining, 239.886719 MB of memory in use. ENERGY: 437320 4025.6371 20679.9694 14558.7429 230.7956 -202895.6103 2830.3694 118.8498 0.0000 52066.8033 -108384.4429 299.2286 -160451.2461 -108017.9752 299.6044 113.2728 138.1775 763582.5797 -2.6251 -3.1397 PRESSURE: 437360 -47.4252 -59.5224 86.4483 -72.0723 -3.18841 294.083 -60.7204 192.163 129.186 GPRESSURE: 437360 -31.6872 -97.095 34.6744 -103.387 32.9308 286.984 -98.252 163.177 158.526 PRESSAVG: 437360 -51.4319 66.4597 112.642 57.4474 3.68218 136.086 -29.2566 56.4482 36.8662 GPRESSAVG: 437360 -53.2937 50.278 116.436 55.3049 7.56778 127.756 -32.2373 57.1358 36.394 TIMING: 437360 CPU: 1394.01, 0.00311893/step Wall: 1394.01, 0.00311893/step, 0.0542693 hours remaining, 239.886719 MB of memory in use. ENERGY: 437360 3959.7053 20456.1386 14643.1540 244.5448 -203126.8701 3068.2534 114.7000 0.0000 52166.6352 -108473.7389 299.8024 -160640.3740 -108106.3435 298.6937 26.1907 53.2566 762849.9107 -3.6279 -3.1106 PRESSURE: 437400 -352.563 -56.3357 47.2833 -24.685 139.93 -75.1682 -54.7359 -208.429 -288.74 GPRESSURE: 437400 -173.361 -0.899156 -4.86528 8.92288 12.5518 3.09376 -43.7864 -297.382 -291.028 PRESSAVG: 437400 52.7637 -45.6679 163.895 -35.0489 -14.3678 93.4709 37.7867 -34.1796 -25.0583 GPRESSAVG: 437400 48.7039 -41.2938 152.646 -30.8649 -15.0257 100.262 39.5531 -28.2366 -21.857 TIMING: 437400 CPU: 1394.13, 0.00310525/step Wall: 1394.13, 0.00310525/step, 0.0539969 hours remaining, 239.886719 MB of memory in use. ENERGY: 437400 4132.7836 20453.1697 14681.2431 247.5416 -203174.3510 2964.3294 115.8210 0.0000 52084.5441 -108494.9186 299.3306 -160579.4626 -108124.3584 299.3312 -167.1245 -150.6124 762973.8274 4.4458 3.9404 PRESSURE: 437440 375.856 -29.6585 93.6342 -44.5868 186.07 35.1525 69.2639 4.2588 403.979 GPRESSURE: 437440 417.048 13.303 75.6512 -95.231 265.078 -50.1605 76.9576 -18.5091 381.457 PRESSAVG: 437440 -65.4608 86.841 99.0961 106.97 86.0746 61.1158 32.5588 -23.4336 3.7509 GPRESSAVG: 437440 -66.2428 86.5451 107.524 107.677 84.1354 55.4368 35.0159 -28.675 8.43611 TIMING: 437440 CPU: 1394.26, 0.00311313/step Wall: 1394.26, 0.00311313/step, 0.0540993 hours remaining, 239.886719 MB of memory in use. ENERGY: 437440 3899.4055 20537.7909 14627.5886 247.6596 -202843.0961 2892.7823 111.6863 0.0000 52104.4859 -108421.6971 299.4452 -160526.1830 -108064.0389 299.6138 321.9683 354.5276 762575.3224 8.1215 8.7762 PRESSURE: 437480 214.091 58.3903 71.984 44.1285 -292.887 68.8119 130.102 66.7012 -22.7359 GPRESSURE: 437480 273.347 145.946 99.4753 -32.6332 -253.261 31.506 90.6258 96.9135 -61.0276 PRESSAVG: 437480 95.7991 28.4272 -39.5349 16.4912 -36.3323 17.1302 -22.5917 8.06354 -37.0895 GPRESSAVG: 437480 104.681 36.7306 -39.2036 11.9605 -40.4692 17.7713 -35.2522 17.0767 -42.1295 TIMING: 437480 CPU: 1394.38, 0.00310357/step Wall: 1394.38, 0.00310357/step, 0.0538987 hours remaining, 239.886719 MB of memory in use. ENERGY: 437480 3999.9188 20628.3353 14630.7396 250.4407 -203034.3030 2847.4405 122.6364 0.0000 52208.2115 -108346.5802 300.0413 -160554.7917 -107990.3923 300.1006 -33.8441 -13.6472 762782.0141 7.4591 7.3609 PRESSURE: 437520 129.532 -110.151 -147.581 -129.396 -25.5235 -47.8291 -63.9197 31.5847 52.5912 GPRESSURE: 437520 70.9215 -148.058 -183.49 -44.567 39.1282 -167.233 84.7927 -33.6737 128.354 PRESSAVG: 437520 -60.2177 -38.8117 -126.457 -59.2372 -14.7827 17.8483 -50.5904 52.4645 -45.1387 GPRESSAVG: 437520 -63.3848 -36.7874 -134.826 -56.2 -10.5982 28.1037 -40.4737 39.6903 -46.3892 TIMING: 437520 CPU: 1394.51, 0.00309295/step Wall: 1394.51, 0.00309295/step, 0.0536799 hours remaining, 239.886719 MB of memory in use. ENERGY: 437520 3991.6485 20542.8510 14613.6413 248.9964 -202934.1820 2893.4476 110.7928 0.0000 52141.8268 -108390.9775 299.6598 -160532.8043 -108022.2444 299.6689 52.2000 79.4680 763137.9108 -40.0464 -40.1241 PRESSURE: 437560 74.1715 -89.933 -93.9191 -104.842 41.7807 -206.564 -54.7233 -136.003 7.58329 GPRESSURE: 437560 152.961 -155.312 -124.897 -142.616 51.728 -211.57 -54.2817 -207.242 -15.1999 PRESSAVG: 437560 61.0014 -12.2209 -44.7645 -35.2698 -22.5496 -150.633 12.3965 -66.5256 73.5126 GPRESSAVG: 437560 58.6299 -14.7263 -43.6525 -43.2278 -21.0703 -155.808 13.7321 -64.7651 75.8864 TIMING: 437560 CPU: 1394.63, 0.00313296/step Wall: 1394.63, 0.00313296/step, 0.0543394 hours remaining, 239.886719 MB of memory in use. ENERGY: 437560 4025.6897 20514.6969 14606.9334 234.4611 -203104.8749 3046.1408 116.9910 0.0000 52185.8388 -108374.1232 299.9127 -160559.9620 -108001.7467 299.6195 41.1785 63.1630 761678.5416 37.3215 37.8153 PRESSURE: 437600 -246.244 -149.346 11.35 -179.465 -253.967 -95.7069 74.0449 -70.3895 153.225 GPRESSURE: 437600 -178.502 25.3538 -17.2697 -83.1134 -224.144 -70.9964 25.8213 -55.2462 128.325 PRESSAVG: 437600 98.7863 -70.6961 -51.1062 -86.5781 112.505 24.4803 -18.2675 66.529 0.713891 GPRESSAVG: 437600 95.0427 -75.9884 -45.4287 -82.3862 114.306 21.6177 -21.1507 66.4603 1.84027 TIMING: 437600 CPU: 1394.76, 0.00313029/step Wall: 1394.76, 0.00313029/step, 0.0542584 hours remaining, 239.886719 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: 437600 3961.6419 20684.8861 14637.5562 238.4810 -202929.1612 2859.0861 129.8047 0.0000 51980.3790 -108437.3263 298.7320 -160417.7053 -108072.3027 299.8082 -115.6621 -91.4401 762626.6634 70.6685 70.3963 PRESSURE: 437640 -18.1758 231.897 -279.155 207.437 -314.334 103.379 -163.068 87.317 119.807 GPRESSURE: 437640 21.4973 127.814 -399.976 118.334 -233.959 -59.8504 -125.692 141.126 92.7865 PRESSAVG: 437640 -31.9516 93.2094 -167.159 68.9933 32.2777 8.90305 -64.4388 29.6086 -29.2559 GPRESSAVG: 437640 -29.3943 84.4686 -169.204 75.3172 36.8451 11.0726 -58.7836 33.9531 -34.6483 TIMING: 437640 CPU: 1394.88, 0.00310779/step Wall: 1394.88, 0.00310779/step, 0.0538339 hours remaining, 239.886719 MB of memory in use. ENERGY: 437640 4053.8403 20394.2117 14611.3794 269.2382 -203219.3992 3087.0252 118.7227 0.0000 52264.0464 -108420.9353 300.3622 -160684.9817 -108057.4422 299.7937 -70.9007 -39.8917 763335.5105 -9.6433 -9.0658 PRESSURE: 437680 -88.9091 -48.3764 -15.2374 -71.2794 161.491 235.522 52.9103 173.188 5.22081 GPRESSURE: 437680 -107.168 7.05177 45.5858 83.2285 166.327 232.742 10.5715 194.342 99.2882 PRESSAVG: 437680 -60.0192 49.7741 -174.219 18.6641 45.4278 61.4248 -70.8723 8.75676 -13.4386 GPRESSAVG: 437680 -57.023 54.887 -167.407 15.1079 35.1676 59.2042 -76.485 11.403 -8.52824 TIMING: 437680 CPU: 1395.01, 0.0031145/step Wall: 1395.01, 0.0031145/step, 0.0539155 hours remaining, 239.886719 MB of memory in use. ENERGY: 437680 4006.9832 20524.3089 14668.5127 230.7381 -203078.4267 2934.0929 116.0326 0.0000 52178.5992 -108419.1590 299.8711 -160597.7582 -108049.0939 300.0436 25.9343 52.8157 763353.3114 -9.3433 -10.1279 PRESSURE: 437720 -192.15 160.342 -304.154 120.833 172.104 381.559 -293.534 289.199 -183.858 GPRESSURE: 437720 -144.109 126.71 -276.229 127.27 190.677 312.902 -315.182 102.409 -161.974 PRESSAVG: 437720 15.4251 100.434 9.05777 78.6186 129.487 50.4099 37.3334 -31.2768 19.5232 GPRESSAVG: 437720 7.9623 99.7158 3.4884 79.5554 139.604 49.3807 46.8675 -37.3629 17.5176 TIMING: 437720 CPU: 1395.13, 0.00309883/step Wall: 1395.13, 0.00309883/step, 0.0536098 hours remaining, 239.886719 MB of memory in use. ENERGY: 437720 4003.8341 20569.9583 14702.8626 257.2186 -203065.6984 2936.5816 122.5447 0.0000 52136.7196 -108335.9790 299.6304 -160472.6986 -107957.7981 299.7973 -67.9680 -38.4689 762907.0012 54.8119 55.0280 PRESSURE: 437760 8.61505 243.551 182.521 173.418 96.581 43.8326 174.278 -8.47773 -12.8267 GPRESSURE: 437760 44.0518 172.87 125.619 218.579 73.465 65.0051 186.879 -9.12018 50.3696 PRESSAVG: 437760 -55.1608 147.872 39.629 81.6725 11.7833 43.7765 49.6284 -31.723 24.7137 GPRESSAVG: 437760 -47.7249 149.694 41.88 74.8526 4.13601 44.7188 38.4995 -27.3655 24.0119 TIMING: 437760 CPU: 1395.25, 0.00310651/step Wall: 1395.25, 0.00310651/step, 0.0537081 hours remaining, 239.886719 MB of memory in use. ENERGY: 437760 4053.1947 20506.0996 14688.1702 238.6971 -203023.9550 2957.1773 122.2649 0.0000 52104.0745 -108354.2766 299.4428 -160458.3512 -107996.1170 299.5056 30.7898 55.9621 764103.7314 -6.2213 -6.5257 PRESSURE: 437800 -4.05933 61.2229 26.6604 -23.6337 -3.92306 100.317 -50.1773 98.8691 -12.1323 GPRESSURE: 437800 -89.1172 130.244 73.1715 -0.772514 167.15 21.7704 -85.3146 45.8804 6.39893 PRESSAVG: 437800 -105.955 215.493 70.6199 135.702 16.857 48.1838 23.354 23.4109 14.3876 GPRESSAVG: 437800 -109.445 210.22 63.1027 140.164 19.2353 46.8634 32.566 21.1103 15.1914 TIMING: 437800 CPU: 1395.38, 0.00311646/step Wall: 1395.38, 0.00311646/step, 0.0538455 hours remaining, 239.886719 MB of memory in use. ENERGY: 437800 4048.9435 20449.8321 14621.5904 249.6299 -202608.7047 2880.3161 127.6613 0.0000 51897.2551 -108333.4762 298.2542 -160230.7313 -107968.1486 299.3921 -6.7049 28.1439 764698.2017 -24.9034 -25.0062 PRESSURE: 437840 -169.269 211.355 25.1064 164.691 -352.296 198.515 -106.222 177.045 -365.246 GPRESSURE: 437840 -148.871 157.039 -64.6746 222.55 -309.98 176.943 -173.233 160.17 -355.59 PRESSAVG: 437840 -28.5767 42.7914 19.9653 -23.8059 -68.7829 10.8148 -81.5189 4.59364 -31.2999 GPRESSAVG: 437840 -24.6507 39.1684 23.5905 -19.2905 -73.9796 15.8586 -90.185 0.0889614 -30.218 TIMING: 437840 CPU: 1395.5, 0.00313614/step Wall: 1395.5, 0.00313614/step, 0.0541506 hours remaining, 239.886719 MB of memory in use. ENERGY: 437840 3993.1854 20611.6795 14548.0651 249.4742 -202627.3003 2619.4245 121.0005 0.0000 52071.5955 -108412.8755 299.2562 -160484.4710 -108044.9273 299.0950 -295.6038 -271.4805 765074.3884 -42.8865 -42.9494 PRESSURE: 437880 -292.059 -3.44732 76.1084 -13.7462 -371.633 -156.181 -71.4152 -216.308 -260.581 GPRESSURE: 437880 -272.076 51.391 175.768 -55.9675 -287.9 -131.728 -97.4918 -253.22 -289.926 PRESSAVG: 437880 134.869 62.9941 86.7709 36.8359 -190.194 -132.139 -64.4546 -163.601 -28.9104 GPRESSAVG: 437880 130.488 71.7386 79.7357 37.2332 -183.516 -134.131 -59.3344 -157.416 -31.1417 TIMING: 437880 CPU: 1395.63, 0.00309078/step Wall: 1395.63, 0.00309078/step, 0.0533331 hours remaining, 239.886719 MB of memory in use. ENERGY: 437880 3977.8428 20630.8201 14529.9264 264.4257 -202795.9212 2926.7731 117.6069 0.0000 51974.8549 -108373.6714 298.7002 -160348.5263 -108009.2930 299.0375 -308.0909 -283.3005 765972.4970 -28.0785 -28.0566 PRESSURE: 437920 -143.435 -91.8918 133.106 -122.81 -64.4833 97.6062 68.3076 6.38969 73.9737 GPRESSURE: 437920 -58.6975 -22.7843 97.977 -88.5219 -45.4323 70.0096 7.54909 0.778082 60.5075 PRESSAVG: 437920 -22.2561 -23.0796 118.479 -41.6318 64.9871 43.9515 9.74814 -36.5921 -17.3667 GPRESSAVG: 437920 -20.1718 -23.8549 123.334 -43.9734 68.2179 39.3896 8.27576 -36.7098 -21.9761 TIMING: 437920 CPU: 1395.75, 0.00308965/step Wall: 1395.75, 0.00308966/step, 0.0532794 hours remaining, 239.886719 MB of memory in use. ENERGY: 437920 3919.7561 20549.9651 14568.2416 232.9200 -202805.1290 2830.2339 109.6755 0.0000 52162.1005 -108432.2362 299.7763 -160594.3367 -108071.9959 299.2477 -44.6481 -14.5408 766073.0896 8.4548 8.6900 PRESSURE: 437960 -454.193 133.259 -102.011 109.722 48.1367 131.369 -67.9253 105.049 82.18 GPRESSURE: 437960 -392.306 89.8485 -162.209 15.0744 56.9347 124.37 50.346 225.345 85.0851 PRESSAVG: 437960 -9.19574 -21.2615 -12.9267 -46.1977 -52.8864 74.5948 -23.8627 19.9547 -63.5358 GPRESSAVG: 437960 -4.53655 -19.8914 -14.1941 -52.4381 -59.0982 74.8733 -18.7285 19.6864 -62.1854 TIMING: 437960 CPU: 1395.87, 0.00308449/step Wall: 1395.87, 0.00308449/step, 0.0531561 hours remaining, 239.875000 MB of memory in use. ENERGY: 437960 4021.8313 20595.6028 14493.5999 240.0209 -202719.2256 2925.1301 114.9010 0.0000 52040.1917 -108287.9480 299.0757 -160328.1397 -107916.9878 299.9948 -107.9587 -83.4288 766023.0698 -41.8726 -41.9400 PRESSURE: 438000 -200.674 174.976 -174.081 206.294 9.15907 188.795 -101.614 134.751 -396.59 GPRESSURE: 438000 -193.824 70.3901 -156.08 279.15 89.7838 165.244 -200.842 103.159 -394.445 PRESSAVG: 438000 -12.2466 94.12 -126.366 91.189 58.2384 126.569 -68.1302 79.222 50.6386 GPRESSAVG: 438000 -18.3674 86.1978 -113.919 93.3992 59.4371 130.935 -86.8608 69.3956 54.9223 TIMING: 438000 CPU: 1396, 0.00315308/step Wall: 1396, 0.00315308/step, 0.054303 hours remaining, 239.875000 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: 438000 3990.1910 20463.2974 14588.2352 252.7435 -202425.5771 2695.7086 122.9112 0.0000 52118.1704 -108194.3198 299.5238 -160312.4902 -107840.9694 299.7930 -196.0348 -166.1617 766685.2699 32.2101 31.9973 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 -68.82 -298.671 -49.3198 -233.913 -64.711 -41.0967 9.61588 -44.1592 -280.238 GPRESSURE: 438040 9.97029 -286.26 -36.5774 -258.439 -104.231 -60.5278 49.171 -91.021 -241.749 PRESSAVG: 438040 9.4903 -23.3956 -64.2069 35.5252 61.6488 23.7115 -1.59899 -12.0287 -59.4082 GPRESSAVG: 438040 15.8202 -15.9475 -72.5631 35.0277 58.6107 26.147 9.63629 2.35621 -63.8203 TIMING: 438040 CPU: 1396.22, 0.00561048/step Wall: 1396.22, 0.00561048/step, 0.0965626 hours remaining, 239.886719 MB of memory in use. ENERGY: 438040 4013.2576 20629.2080 14507.3285 254.1318 -202703.3368 2995.0578 125.8079 0.0000 51995.6748 -108182.8704 298.8199 -160178.5453 -107829.8393 300.1888 -137.9231 -112.0031 765837.9405 3.9103 3.5368 PRESSURE: 438080 417.594 -118.795 119.033 -50.2179 88.1289 -112.186 123.597 -9.3502 -425.257 GPRESSURE: 438080 344.765 -112.553 125.279 -15.6775 214.506 -202.048 67.969 -35.9826 -402.754 PRESSAVG: 438080 -31.3479 -79.2138 -48.6931 -14.5468 -20.4936 -102.67 -9.47579 -49.967 -53.6447 GPRESSAVG: 438080 -42.8334 -93.8133 -43.7064 -15.5313 -14.7612 -100.05 -14.863 -54.3742 -47.5461 TIMING: 438080 CPU: 1396.35, 0.00311373/step Wall: 1396.35, 0.00311373/step, 0.0535562 hours remaining, 239.886719 MB of memory in use. ENERGY: 438080 3988.5708 20541.0628 14608.1814 244.6435 -203107.4192 3171.7058 133.0710 0.0000 52292.7184 -108127.4655 300.5270 -160420.1840 -107764.2723 300.5631 26.8219 52.1724 763634.8136 -35.1621 -35.0469 PRESSURE: 438120 59.1231 -98.2611 -100.449 -50.6208 122.518 -227.722 -144.989 -126.9 123.132 GPRESSURE: 438120 206.075 -119.144 -29.0632 -59.9885 31.5548 -102.52 -191.688 -123.122 160.467 PRESSAVG: 438120 -18.4374 -113.613 -65.2963 -53.2284 36.1799 -136.637 -82.7578 -39.6306 36.9736 GPRESSAVG: 438120 -10.1266 -102.482 -73.829 -48.6296 31.0703 -140.98 -72.4627 -48.3435 34.4556 TIMING: 438120 CPU: 1396.47, 0.00310213/step Wall: 1396.47, 0.00310213/step, 0.0533222 hours remaining, 239.886719 MB of memory in use. ENERGY: 438120 3946.6564 20582.2914 14591.3970 239.8390 -203053.0341 3151.8655 116.2735 0.0000 52288.6587 -108136.0526 300.5036 -160424.7113 -107772.2769 300.7096 101.5911 132.6988 763190.6953 18.2387 18.4664 PRESSURE: 438160 336.234 16.3644 53.4081 36.4798 402.564 59.1916 -32.9515 166.814 103.477 GPRESSURE: 438160 337.649 -14.0457 -46.2799 15.401 454.383 -0.324982 -63.409 171.469 124.01 PRESSAVG: 438160 43.1536 -33.5936 58.2456 -5.91498 -68.2736 -124.6 -13.5376 -35.8618 -17.5509 GPRESSAVG: 438160 51.4649 -32.839 60.0626 -14.3622 -74.7382 -122.455 -8.90435 -36.1681 -19.2679 TIMING: 438160 CPU: 1396.6, 0.00309932/step Wall: 1396.6, 0.00309932/step, 0.0532394 hours remaining, 239.886719 MB of memory in use. ENERGY: 438160 3923.7914 20679.9715 14625.2995 233.6380 -202665.8541 2932.2078 103.1907 0.0000 51983.8539 -108183.9013 298.7519 -160167.7551 -107820.1420 299.7153 280.7586 305.3474 763209.6522 -14.2236 -14.1804 PRESSURE: 438200 -229.899 27.4979 184.774 28.2754 155.382 -290.243 135.947 -181.178 -35.3294 GPRESSURE: 438200 -234.727 47.3394 170.297 -59.8434 178.433 -133.045 73.0634 -113.073 34.2889 PRESSAVG: 438200 -53.4592 -23.9688 63.2482 -8.65556 -11.5911 -121.889 -9.63425 -3.62535 -3.10848 GPRESSAVG: 438200 -63.7328 -23.7396 66.6337 -1.41347 1.01422 -121.567 -22.6497 7.26757 -7.03469 TIMING: 438200 CPU: 1396.72, 0.00310148/step Wall: 1396.72, 0.00310148/step, 0.053242 hours remaining, 239.886719 MB of memory in use. ENERGY: 438200 4036.0393 20670.5837 14578.7032 228.8125 -202298.3479 2495.5496 109.7141 0.0000 51889.8844 -108289.0611 298.2119 -160178.9455 -107928.6269 299.3807 -36.6152 -7.3348 763954.1810 -22.7196 -23.2511 PRESSURE: 438240 7.14431 -41.7538 -314.751 -72.7055 50.7934 51.4259 -302.502 88.9533 187.557 GPRESSURE: 438240 -6.24666 34.4243 -348.124 -91.7601 82.9156 47.1038 -344.334 -97.7887 231.541 PRESSAVG: 438240 -32.3201 -45.1501 -57.0914 -64.1733 194.807 -122.928 -69.7543 -41.3346 -25.4586 GPRESSAVG: 438240 -31.7112 -43.7041 -56.1255 -67.7306 187.939 -126.435 -69.556 -39.9713 -19.0898 TIMING: 438240 CPU: 1396.85, 0.00311188/step Wall: 1396.85, 0.00311187/step, 0.0533859 hours remaining, 239.886719 MB of memory in use. ENERGY: 438240 3928.1303 20717.9083 14567.1266 232.5092 -202925.0470 2841.8803 110.0697 0.0000 52171.0264 -108356.3962 299.8276 -160527.4225 -108002.3623 299.6480 81.8317 102.7368 762926.1575 45.6763 45.7127 PRESSURE: 438280 -145.892 235.628 -85.795 197.176 -184.157 23.1694 -88.9162 -69.5054 -446.337 GPRESSURE: 438280 -154.447 205.438 -106.65 243.311 -183.328 73.4493 -70.5947 -34.7572 -364.383 PRESSAVG: 438280 45.564 59.4912 -56.6621 23.6164 5.2678 18.4691 -56.1531 -9.17573 51.6045 GPRESSAVG: 438280 43.2591 58.2542 -56.3578 37.0566 5.94809 22.1519 -59.2733 -20.5655 52.8488 TIMING: 438280 CPU: 1396.97, 0.00310501/step Wall: 1396.97, 0.00310501/step, 0.0532336 hours remaining, 239.886719 MB of memory in use. ENERGY: 438280 3936.1797 20605.2723 14580.9116 261.5245 -202611.1489 2569.9254 123.3213 0.0000 52139.1207 -108394.8934 299.6442 -160534.0141 -108032.7308 299.6492 -258.7954 -234.0529 763717.3803 34.1454 34.0187 PRESSURE: 438320 -120.938 69.8296 -96.8027 43.6231 -63.162 81.6582 -110.185 -46.3474 -193.557 GPRESSURE: 438320 5.33845 117.834 -71.1091 1.90537 -80.6267 -52.7357 -80.5173 33.9141 -229.047 PRESSAVG: 438320 -41.4024 127.461 -86.8932 95.1966 52.3678 52.9476 -94.7692 -77.3028 -8.03533 GPRESSAVG: 438320 -35.0135 131.511 -87.3183 76.2689 49.697 42.6142 -86.8264 -62.252 -13.5208 TIMING: 438320 CPU: 1397.09, 0.00312502/step Wall: 1397.09, 0.00312502/step, 0.053542 hours remaining, 239.886719 MB of memory in use. ENERGY: 438320 3934.8072 20727.0434 14532.3465 245.5091 -202916.7851 2683.1647 121.7629 0.0000 52318.4637 -108353.6876 300.6749 -160672.1514 -107990.7607 299.5497 -125.8858 -101.4450 763275.9257 0.9767 0.3876 PRESSURE: 438360 -235.55 -6.06508 -16.306 -26.109 35.7961 -167.077 12.6386 -303.208 -153.645 GPRESSURE: 438360 -199.167 67.7037 -110.667 31.6232 58.1066 -227.81 -67.6143 -178.529 -128.277 PRESSAVG: 438360 -27.2285 101.97 -30.9144 78.5946 13.6825 25.2245 -29.8021 -100.504 -18.0176 GPRESSAVG: 438360 -34.6997 94.7857 -32.5942 79.768 18.2004 33.4991 -33.3432 -118.614 -15.762 TIMING: 438360 CPU: 1397.22, 0.0031232/step Wall: 1397.22, 0.0031232/step, 0.0534762 hours remaining, 239.886719 MB of memory in use. ENERGY: 438360 3998.3376 20480.7776 14637.4580 256.6413 -203071.9758 2874.7703 117.3012 0.0000 52414.7443 -108291.9455 301.2283 -160706.6898 -107922.7236 300.7392 -117.7997 -89.7790 762396.4790 -10.5212 -10.7538 PRESSURE: 438400 -55.2842 136.719 -98.2321 156.596 -135.097 8.44138 -70.4954 -91.1749 -260.928 GPRESSURE: 438400 7.08206 -18.8768 -120.056 184.512 -164.788 21.4323 82.8856 -72.3791 -221.426 PRESSAVG: 438400 -6.18544 130.128 -58.3251 125.212 34.7524 69.8877 -18.745 -61.4153 -40.2916 GPRESSAVG: 438400 -3.72647 132.748 -65.3457 135.234 34.0214 75.9129 -15.6214 -55.8838 -42.0018 TIMING: 438400 CPU: 1397.34, 0.00312225/step Wall: 1397.34, 0.00312225/step, 0.0534252 hours remaining, 239.886719 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: 438400 3985.2240 20470.5936 14641.6367 257.4592 -203000.5535 2917.9562 110.8080 0.0000 52270.3946 -108346.4812 300.3987 -160616.8758 -107977.2705 300.0218 -150.4362 -126.3774 763176.0251 -3.9082 -3.9023 PRESSURE: 438440 39.4383 -149.186 329.382 -104.371 80.4752 -31.9332 313.355 -87.5906 89.7761 GPRESSURE: 438440 114.485 -101.722 276.447 16.0445 127.783 39.0266 187.162 -119.597 38.1633 PRESSAVG: 438440 -19.0382 -77.0959 43.2515 -33.8215 -70.8921 72.9173 48.4634 -2.75524 12.2914 GPRESSAVG: 438440 -15.2303 -80.5602 31.4018 -36.4032 -71.3557 67.5454 47.2491 1.34544 8.03531 TIMING: 438440 CPU: 1397.47, 0.00310689/step Wall: 1397.47, 0.00310688/step, 0.0531277 hours remaining, 239.886719 MB of memory in use. ENERGY: 438440 3952.3458 20436.5837 14613.0457 244.8787 -202845.4725 2901.8160 111.6569 0.0000 52338.2933 -108246.8524 300.7889 -160585.1456 -107872.2410 299.5836 69.8966 93.4771 764132.5269 -25.8796 -26.1835 PRESSURE: 438480 165.388 -196.104 94.5087 -157.802 270.053 -185.207 56.0554 -190.339 249.935 GPRESSURE: 438480 184.517 -194.622 31.0231 -201.812 339.486 -141.913 -43.7174 -155.836 228.796 PRESSAVG: 438480 20.9323 52.209 -32.6215 93.8334 112.287 33.2215 -65.8306 0.513413 -16.1924 GPRESSAVG: 438480 19.257 50.8572 -22.222 93.16 108.697 33.9552 -58.8231 4.22798 -12.0465 TIMING: 438480 CPU: 1397.59, 0.00311877/step Wall: 1397.59, 0.00311877/step, 0.0532963 hours remaining, 239.886719 MB of memory in use. ENERGY: 438480 3944.3662 20422.8845 14526.2195 246.2171 -203035.2264 3189.8289 112.3520 0.0000 52365.9810 -108227.3770 300.9480 -160593.3580 -107856.8402 300.0981 228.4585 250.9331 763096.6054 39.0089 38.6359 PRESSURE: 438520 -39.9958 -30.9906 121.433 -27.6531 129.922 46.3172 88.7055 30.8434 100.379 GPRESSURE: 438520 33.8941 36.6908 2.18309 -41.8045 191.649 -91.5879 123.332 -0.0517198 71.6534 PRESSAVG: 438520 -88.4332 -176.12 118.903 -150.567 104.276 -41.4261 83.9021 -42.8617 -15.9972 GPRESSAVG: 438520 -89.4076 -172.64 125.591 -151.493 102.922 -48.8651 65.8866 -44.5293 -13.0741 TIMING: 438520 CPU: 1397.72, 0.00312548/step Wall: 1397.72, 0.00312548/step, 0.0533763 hours remaining, 239.886719 MB of memory in use. ENERGY: 438520 3946.4270 20530.6612 14623.8282 253.8673 -202613.3723 2868.9416 112.6592 0.0000 51976.5791 -108300.4087 298.7101 -160276.9877 -107942.6091 299.6177 63.4349 99.0654 764661.4961 -0.0515 0.1468 PRESSURE: 438560 217.465 -104.96 -125.361 -128.358 287.602 -51.4697 -171.623 -51.4233 -243.578 GPRESSURE: 438560 153.937 -150.386 -58.2541 -151.599 355.495 -10.8907 -108.963 88.8079 -174.327 PRESSAVG: 438560 -53.4376 -49.5104 19.1047 -64.9449 40.7413 -57.7846 -27.2712 -67.6931 -6.05252 GPRESSAVG: 438560 -59.3287 -53.3576 20.8707 -57.0964 47.2851 -53.5479 -17.933 -66.7787 -7.89603 TIMING: 438560 CPU: 1397.84, 0.00311351/step Wall: 1397.84, 0.0031135/step, 0.0531371 hours remaining, 239.886719 MB of memory in use. ENERGY: 438560 3968.1575 20491.3291 14601.9228 247.6799 -203022.4032 3125.5242 121.3723 0.0000 52107.9341 -108358.4835 299.4650 -160466.4176 -107992.9866 299.3301 87.1631 111.7019 765030.2655 -6.2496 -6.6465 PRESSURE: 438600 -23.4689 129.341 -45.9474 39.6137 -78.14 -134.042 -23.1574 -105.849 -326.167 GPRESSURE: 438600 51.6493 128.033 -67.04 -8.78942 -83.0188 -55.0881 -127.257 -40.1059 -314.753 PRESSAVG: 438600 -111.712 34.0031 -72.7466 -15.4899 26.9534 -25.5915 -78.0267 -19.3689 11.1019 GPRESSAVG: 438600 -107.165 38.4427 -78.1615 -28.7773 24.5072 -27.4164 -73.0505 -18.0754 9.69277 TIMING: 438600 CPU: 1397.97, 0.00311525/step Wall: 1397.97, 0.00311525/step, 0.0531324 hours remaining, 239.886719 MB of memory in use. ENERGY: 438600 3939.8583 20525.3854 14487.9770 217.4775 -202439.7623 2742.6863 128.6086 0.0000 52010.6083 -108387.1609 298.9057 -160397.7692 -108028.3181 299.3011 -142.5918 -115.3741 767280.8766 -24.5523 -24.3217 PRESSURE: 438640 -245.868 31.3438 -246.7 -62.9721 108.529 41.7417 -212.616 55.7991 14.0621 GPRESSURE: 438640 -228.232 -30.1485 -175.901 -39.2951 168.083 87.5828 -181.153 -76.1403 -3.45376 PRESSAVG: 438640 -99.2642 37.2644 -79.3564 -59.4458 -21.2445 -69.526 -46.6758 -43.7881 0.414068 GPRESSAVG: 438640 -100.431 37.8666 -71.7085 -55.3824 -24.5847 -66.2884 -51.391 -46.655 2.6054 TIMING: 438640 CPU: 1398.09, 0.00311041/step Wall: 1398.09, 0.00311041/step, 0.0530152 hours remaining, 239.886719 MB of memory in use. ENERGY: 438640 3954.3845 20468.3755 14614.2291 235.2113 -202814.4435 3014.2786 126.2695 0.0000 51957.6299 -108444.0651 298.6012 -160401.6950 -108080.8032 299.1859 -41.0923 -21.2011 766849.4141 -40.0315 -40.8034 PRESSURE: 438680 -9.66964 115.211 -154.165 83.095 -72.6155 -148.362 -151.899 -186.85 -65.5949 GPRESSURE: 438680 13.8758 -34.183 -75.6529 191.221 -38.5847 -101.468 -145.528 -168.098 -45.3684 PRESSAVG: 438680 -75.0294 46.6421 -76.3254 -23.7265 125.786 -76.7125 -50.9367 -92.1369 18.0327 GPRESSAVG: 438680 -76.1942 34.5773 -76.5826 -23.7158 127.779 -80.1505 -55.8194 -93.9024 17.3531 TIMING: 438680 CPU: 1398.22, 0.00310712/step Wall: 1398.22, 0.00310712/step, 0.0529245 hours remaining, 239.886719 MB of memory in use. ENERGY: 438680 3955.5605 20488.5891 14568.7997 228.4734 -203255.5661 3149.5760 123.5100 0.0000 52325.5124 -108415.5451 300.7154 -160741.0574 -108051.8806 299.3798 -49.2933 -23.3591 764991.8401 22.9299 22.9793 PRESSURE: 438720 -64.1521 -74.2922 164.253 -58.7947 301.452 -40.4784 149.107 -81.5081 196.313 GPRESSURE: 438720 -32.1357 -92.655 126.594 -50.3282 339.561 2.00753 256.917 -138.943 203.383 PRESSAVG: 438720 0.379751 -63.7342 -48.8397 -67.7663 -2.12226 -52.3478 -65.4786 -92.5042 23.5812 GPRESSAVG: 438720 7.61532 -57.183 -60.4474 -68.1659 -3.92971 -52.5612 -55.7807 -81.7961 19.2547 TIMING: 438720 CPU: 1398.34, 0.00312053/step Wall: 1398.34, 0.00312053/step, 0.0531184 hours remaining, 239.886719 MB of memory in use. ENERGY: 438720 3986.5398 20656.9721 14610.6312 236.9242 -203008.4980 3116.7417 106.5803 0.0000 52003.3835 -108290.7252 298.8642 -160294.1087 -107926.7542 299.6001 144.5375 170.2695 765171.8261 7.2796 7.6468 PRESSURE: 438760 -198.225 65.4406 167.96 85.4398 98.5605 -169.328 180.302 -129.132 -73.6795 GPRESSURE: 438760 -170.682 -3.63099 191.155 30.8498 140.597 -213.741 150.787 -164.406 -81.9583 PRESSAVG: 438760 -8.00995 2.94033 78.2004 23.2341 1.76086 -35.2621 71.2002 -42.1925 19.5024 GPRESSAVG: 438760 -13.3226 10.2183 89.9183 19.9739 2.69839 -31.073 75.7186 -51.2453 22.7632 TIMING: 438760 CPU: 1398.47, 0.00313704/step Wall: 1398.47, 0.00313704/step, 0.0533645 hours remaining, 239.886719 MB of memory in use. ENERGY: 438760 4032.6544 20542.0779 14616.9560 241.1893 -203175.5814 3159.6132 98.4515 0.0000 52258.0591 -108226.5800 300.3278 -160484.6391 -107864.0666 299.5747 -57.7814 -37.3477 765406.9368 4.4178 4.0463 PRESSURE: 438800 -88.039 93.1999 -403.676 115.157 0.68407 -176.752 -368.76 -128.493 -164.133 GPRESSURE: 438800 -72.298 27.7525 -433.155 220.674 58.9128 -93.019 -363.049 -72.2943 -150.505 PRESSAVG: 438800 -101.018 -25.6992 11.4892 -7.37662 -16.0023 -75.1506 35.0212 -24.664 -23.5841 GPRESSAVG: 438800 -101.055 -30.7062 6.08043 -2.27569 -11.4458 -71.6022 32.9239 -29.6028 -29.1673 TIMING: 438800 CPU: 1398.59, 0.00311774/step Wall: 1398.59, 0.00311774/step, 0.0530015 hours remaining, 239.886719 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: 438800 3999.4544 20473.2519 14621.7695 237.7007 -202251.1294 2547.4448 125.0111 0.0000 52153.2273 -108093.2698 299.7253 -160246.4971 -107730.5474 299.8576 -83.8292 -54.6300 766747.2089 -46.8681 -47.2229 PRESSURE: 438840 13.1933 -73.3183 76.516 -2.74436 120.742 78.6285 87.7895 102.455 101.406 GPRESSURE: 438840 123.656 -133.303 42.2643 109.48 82.9777 12.4302 115.609 110.962 118.799 PRESSAVG: 438840 103.16 143.213 -161.987 186.049 -88.8345 -26.4919 -141.872 7.12811 -74.3143 GPRESSAVG: 438840 100.028 144.807 -159.543 188.602 -87.7947 -34.1244 -148.933 8.04276 -71.5063 TIMING: 438840 CPU: 1398.72, 0.00310133/step Wall: 1398.72, 0.00310132/step, 0.052688 hours remaining, 239.886719 MB of memory in use. ENERGY: 438840 3848.4523 20532.3049 14570.8309 266.6103 -202811.9967 3064.4051 123.3490 0.0000 52364.7430 -108041.3012 300.9409 -160406.0442 -107682.7244 300.4588 78.4473 108.4777 765674.1587 -19.9963 -19.7575 PRESSURE: 438880 145.264 -205.478 -91.1272 -99.0509 -202.169 12.5502 -65.7984 -25.1634 45.9479 GPRESSURE: 438880 238.721 -300.753 -135.161 8.42155 -195.644 -32.1355 60.8385 -63.087 16.2585 PRESSAVG: 438880 71.7817 -116.079 -55.9597 -23.1646 -10.9563 -34.9765 -29.1782 -42.2697 59.7988 GPRESSAVG: 438880 75.6545 -117.095 -57.9888 -26.9725 -17.9264 -32.0813 -31.1538 -42.7393 61.1303 TIMING: 438880 CPU: 1398.84, 0.00312657/step Wall: 1398.84, 0.00312657/step, 0.0530823 hours remaining, 239.886719 MB of memory in use. ENERGY: 438880 4026.7983 20491.5181 14637.6651 247.8317 -202594.0566 2826.2967 122.7175 0.0000 52134.0576 -108107.1715 299.6151 -160241.2291 -107741.7071 300.0140 -3.6524 19.7785 765693.8657 40.2081 39.6195 PRESSURE: 438920 -100.436 -27.2711 -116.527 1.27571 -20.2026 361.258 -123.813 304.272 226.686 GPRESSURE: 438920 -84.0017 71.0831 -136.811 23.6441 -0.439496 317.899 -194.576 247.476 272.56 PRESSAVG: 438920 -4.70187 -74.8366 -31.2794 -5.70798 -25.4339 159.288 -27.0063 104.463 23.9411 GPRESSAVG: 438920 -7.78521 -70.0247 -26.583 -6.93098 -25.7692 153.001 -37.0576 110.602 27.4446 TIMING: 438920 CPU: 1398.96, 0.00309808/step Wall: 1398.96, 0.00309809/step, 0.0525642 hours remaining, 239.886719 MB of memory in use. ENERGY: 438920 3974.5686 20623.3848 14587.2825 253.5114 -202969.3329 3055.6634 120.2554 0.0000 52204.8352 -108149.8316 300.0219 -160354.6667 -107792.2379 299.5884 35.3492 62.7063 765612.5585 -2.0649 -2.0366 PRESSURE: 438960 21.1995 107.471 56.2979 83.7744 87.7225 43.2672 31.5427 34.8182 -42.2529 GPRESSURE: 438960 43.6369 67.7497 51.1028 -48.4178 99.9377 155.433 133.701 -127.36 -21.9169 PRESSAVG: 438960 -67.546 156.755 -113.405 156.676 36.3329 64.1451 -122.653 36.3612 -39.7311 GPRESSAVG: 438960 -71.2675 143.315 -114.549 157.094 42.8522 74.6756 -112.209 25.4611 -43.634 TIMING: 438960 CPU: 1399.09, 0.00310124/step Wall: 1399.09, 0.00310124/step, 0.0525833 hours remaining, 239.886719 MB of memory in use. ENERGY: 438960 4035.9451 20616.2781 14573.1943 244.3456 -202819.6070 3032.0824 115.5740 0.0000 52108.7705 -108093.4169 299.4698 -160202.1874 -107740.4749 300.1539 22.2231 40.5526 765927.5695 -23.6481 -24.0164 PRESSURE: 439000 -74.7681 85.6764 235.75 82.041 -128.612 134.728 173.734 96.9351 -314.48 GPRESSURE: 439000 -52.4095 165.181 279.447 20.1795 -107.282 134.755 160.006 43.0325 -256.671 PRESSAVG: 439000 -60.0697 3.2634 41.3847 -14.2613 -15.6302 134.507 -7.23262 107.819 7.25439 GPRESSAVG: 439000 -54.0395 3.66113 30.8587 -8.27341 -23.9551 124.671 -3.24268 110.516 10.495 TIMING: 439000 CPU: 1399.22, 0.00317957/step Wall: 1399.22, 0.00317957/step, 0.053876 hours remaining, 239.886719 MB of memory in use. ENERGY: 439000 4065.6488 20661.7967 14516.1918 247.2234 -202688.4010 2886.8720 114.9212 0.0000 52068.7249 -108127.0222 299.2397 -160195.7471 -107780.0423 300.3621 -172.6199 -138.7875 766320.1994 -22.8152 -22.4999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 439000 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: 439040 -598.471 -108.147 6.83982 -90.329 -503.346 15.9397 -73.3732 -55.3153 -1.56434 GPRESSURE: 439040 -583.643 -76.9908 17.1503 -111.965 -456.331 -21.88 -160.654 -42.5607 18.6263 PRESSAVG: 439040 -78.6594 51.0482 -14.4991 59.9468 33.8051 -5.25424 -88.8069 -61.4763 -12.7414 GPRESSAVG: 439040 -75.5542 65.359 -7.73784 57.0443 36.7793 4.82745 -83.8805 -52.8069 -18.0748 TIMING: 439040 CPU: 1399.4, 0.00449505/step Wall: 1399.4, 0.00449505/step, 0.0761162 hours remaining, 239.886719 MB of memory in use. ENERGY: 439040 4014.4684 20421.4472 14671.8126 248.1775 -202608.1310 2776.3967 112.9449 0.0000 52178.1081 -108184.7755 299.8683 -160362.8836 -107821.3974 299.7677 -367.7935 -340.4495 766826.5539 -19.1986 -18.9499 PRESSURE: 439080 72.3891 -200.367 92.5873 -200.138 -118.663 125.513 69.4105 -11.1269 271.241 GPRESSURE: 439080 69.0798 -163.201 37.3677 -157.85 -89.0538 123.868 130.508 -42.8132 330.021 PRESSAVG: 439080 76.0142 -36.7095 72.9168 -25.167 -66.3732 -61.0323 19.2938 -155.316 22.5524 GPRESSAVG: 439080 64.9651 -48.96 70.6324 -24.047 -61.507 -68.5377 5.68804 -168.747 28.3834 TIMING: 439080 CPU: 1399.52, 0.00311143/step Wall: 1399.52, 0.00311143/step, 0.0526523 hours remaining, 239.886719 MB of memory in use. ENERGY: 439080 3938.4606 20776.4899 14555.9012 265.1285 -202946.9290 3135.2454 116.0265 0.0000 52029.6811 -108129.9958 299.0153 -160159.6769 -107780.8899 300.3369 74.9893 103.3490 765930.2167 10.7311 10.6138 PRESSURE: 439120 -72.8953 -370.057 43.6045 -371.394 2.27075 170.631 118.572 29.014 171.393 GPRESSURE: 439120 -73.8555 -443.195 6.94257 -253.987 126.761 201.18 224.483 -123.082 138.936 PRESSAVG: 439120 109.188 -126.781 -12.7857 -131.944 -3.98993 48.8749 9.73956 -90.7133 6.29276 GPRESSAVG: 439120 111.71 -121.387 -6.42498 -129.98 1.3183 47.4844 6.51325 -85.0858 0.194192 TIMING: 439120 CPU: 1399.64, 0.0030895/step Wall: 1399.64, 0.0030895/step, 0.0522469 hours remaining, 239.886719 MB of memory in use. ENERGY: 439120 3976.0911 20541.1780 14559.5114 249.3699 -202682.7034 2898.4225 129.4350 0.0000 52264.3572 -108064.3382 300.3640 -160328.6954 -107704.0381 300.4212 33.5894 63.9472 766084.1294 37.1636 37.7409 PRESSURE: 439160 -16.5907 68.6457 -129.591 25.1203 91.4759 -101.67 -51.1004 -257.86 -84.9924 GPRESSURE: 439160 -50.0454 23.7881 -96.5905 -43.4286 91.7778 -1.71696 -131.087 -269.607 30.049 PRESSAVG: 439160 -90.6408 -68.2632 1.03109 -87.6426 60.4144 -16.8024 89.1204 -179.235 -9.86501 GPRESSAVG: 439160 -88.3601 -68.7414 0.824481 -104.202 51.5619 -13.8819 98.4114 -165.379 -4.69567 TIMING: 439160 CPU: 1399.77, 0.0031035/step Wall: 1399.77, 0.0031035/step, 0.0524492 hours remaining, 239.886719 MB of memory in use. ENERGY: 439160 3969.6423 20533.9115 14585.9047 231.7336 -202526.6637 2836.6533 122.9683 0.0000 52107.8675 -108137.9825 299.4646 -160245.8499 -107769.9113 300.1854 -3.3691 23.9271 765489.6168 -13.3638 -13.8313 PRESSURE: 439200 -567.548 -28.4286 23.6531 -42.1535 -185.569 57.3071 89.7047 0.917441 -36.7173 GPRESSURE: 439200 -552.657 -21.0268 47.9795 25.1665 -84.1951 33.4398 -39.1168 106.877 -93.7717 PRESSAVG: 439200 -111.568 -32.1035 -33.2485 -68.3403 108.383 -63.2386 43.9716 -172.008 -24.2726 GPRESSAVG: 439200 -107.824 -14.8765 -35.7644 -66.7485 113.521 -56.7722 43.8645 -185.477 -30.5609 TIMING: 439200 CPU: 1399.89, 0.00313368/step Wall: 1399.89, 0.00313368/step, 0.0529244 hours remaining, 239.886719 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: 439200 4000.7493 20579.0387 14612.4244 261.7640 -202335.8855 2566.9849 122.5950 0.0000 52065.0551 -108127.2741 299.2186 -160192.3292 -107767.2493 300.3922 -263.2782 -243.5413 766134.4841 -9.1527 -8.2883 PRESSURE: 439240 -353.78 11.0251 -300.738 28.0692 -24.777 -69.8665 -232.665 -73.0496 -99.6997 GPRESSURE: 439240 -347.916 -54.5288 -349.013 -22.3141 -30.5837 -144.563 -231.377 -183.642 -25.2869 PRESSAVG: 439240 -50.0919 -28.3047 -53.7835 -25.3076 113.099 -71.0417 6.75349 -95.4468 -1.24177 GPRESSAVG: 439240 -50.5158 -50.0239 -48.765 -19.8141 109.882 -80.5346 9.92971 -87.6092 0.936634 TIMING: 439240 CPU: 1400.02, 0.0031205/step Wall: 1400.02, 0.0031205/step, 0.0526671 hours remaining, 239.886719 MB of memory in use. ENERGY: 439240 4088.6077 20612.0877 14595.2182 238.8419 -202669.9918 2957.7890 109.1142 0.0000 51972.9198 -108095.4132 298.6891 -160068.3330 -107731.9050 299.4100 -159.4189 -134.5955 765219.2544 20.5886 20.1008 PRESSURE: 439280 -29.1744 -80.1574 62.8614 -34.1006 58.3811 27.4455 111.979 80.8853 -348.779 GPRESSURE: 439280 15.0405 99.309 152.308 -9.69997 122.97 34.5476 137.232 60.9573 -368.108 PRESSAVG: 439280 -59.381 -110.034 22.1858 -77.8827 83.1469 -99.1796 84.8514 -69.0232 16.5455 GPRESSAVG: 439280 -61.3755 -102.688 16.9839 -72.1716 86.4695 -95.6977 83.1382 -79.4488 14.6591 TIMING: 439280 CPU: 1400.14, 0.00310694/step Wall: 1400.14, 0.00310694/step, 0.0524036 hours remaining, 239.886719 MB of memory in use. ENERGY: 439280 3934.2583 20557.8928 14543.7913 247.3108 -202450.8182 2693.7994 111.3589 0.0000 52378.1573 -107984.2493 301.0180 -160362.4066 -107620.2570 300.3540 -106.5241 -76.6993 765389.1408 13.4371 13.2510 PRESSURE: 439320 -114.111 81.5222 126.908 156.353 -255.191 -290.873 125.779 -251.138 -120.786 GPRESSURE: 439320 -130.648 58.9286 114.286 128.421 -252.286 -275.953 89.4906 -187.045 -28.7444 PRESSAVG: 439320 -94.5639 -55.9675 12.2009 11.6505 -48.8114 -104.249 45.0362 -59.5526 -54.7505 GPRESSAVG: 439320 -91.1781 -60.2618 15.2811 12.2683 -55.2149 -102.171 49.5678 -51.4176 -52.7637 TIMING: 439320 CPU: 1400.27, 0.00313041/step Wall: 1400.27, 0.00313041/step, 0.0527648 hours remaining, 239.886719 MB of memory in use. ENERGY: 439320 3949.7744 20578.3115 14659.1484 259.2074 -202468.5411 2870.4285 110.8940 0.0000 52102.0968 -107938.6801 299.4315 -160040.7768 -107578.8269 299.8698 -163.3624 -137.2261 765876.8288 -66.0419 -66.3855 PRESSURE: 439360 147.026 -139.697 300.084 -65.524 -73.6249 45.76 222.705 29.7757 -83.5175 GPRESSURE: 439360 153.49 -165.652 292.968 -49.9299 13.6613 -20.4789 88.9286 114.591 -103.181 PRESSAVG: 439360 83.9068 -113.302 82.5077 -36.0035 -88.684 35.1969 42.4778 44.9601 22.8051 GPRESSAVG: 439360 80.851 -110.368 75.2454 -42.8082 -85.9098 32.7007 28.4965 43.7645 22.4225 TIMING: 439360 CPU: 1400.39, 0.00313309/step Wall: 1400.39, 0.00313309/step, 0.0527752 hours remaining, 239.886719 MB of memory in use. ENERGY: 439360 4056.3151 20438.6674 14677.3043 255.1153 -202454.5119 2797.6203 120.9393 0.0000 52260.4844 -107848.0659 300.3417 -160108.5502 -107479.8558 300.3049 -3.3722 21.3234 766633.8602 6.0093 5.7879 PRESSURE: 439400 -278.287 -74.6242 47.5408 -64.6191 203.711 263.917 -15.3318 134.597 11.2288 GPRESSURE: 439400 -290.255 -121.88 151.679 -72.7496 313.817 292.914 64.7267 110.123 -11.4069 PRESSAVG: 439400 17.9675 -151.918 140.032 -108.211 -19.5791 119.474 66.7769 62.619 -19.5624 GPRESSAVG: 439400 21.6554 -158.56 152.993 -94.5744 -22.8492 115.487 67.9536 62.7273 -18.672 TIMING: 439400 CPU: 1400.52, 0.00314704/step Wall: 1400.52, 0.00314704/step, 0.0529751 hours remaining, 239.886719 MB of memory in use. ENERGY: 439400 3943.5836 20462.7861 14688.0415 238.3700 -202791.0660 2917.4938 117.5861 0.0000 52594.3414 -107828.8635 302.2604 -160423.2049 -107453.9140 300.6274 -21.1155 4.0516 765887.0492 -7.0580 -6.6220 PRESSURE: 439440 91.1456 -113.532 147.271 -134.537 137.795 234.123 157.403 45.705 73.599 GPRESSURE: 439440 67.2375 -87.0371 119.63 -262.127 198.468 198.701 89.9719 9.92751 108.175 PRESSAVG: 439440 -98.6795 8.2153 35.4754 1.47677 69.0659 128.972 11.3724 -54.662 24.3656 GPRESSAVG: 439440 -101.041 9.20206 26.9672 -9.40444 72.0747 127.568 21.4987 -62.2875 23.1447 TIMING: 439440 CPU: 1400.64, 0.00309215/step Wall: 1400.64, 0.00309215/step, 0.0520168 hours remaining, 239.886719 MB of memory in use. ENERGY: 439440 3941.6343 20409.0313 14692.1329 262.2439 -202654.8777 3039.7996 118.6266 0.0000 52315.4585 -107875.9506 300.6577 -160191.4090 -107507.3983 300.9240 100.8465 124.6267 765700.1489 -1.7494 -1.9404 PRESSURE: 439480 -176.279 -134.96 87.0746 -154.627 -82.9642 404.337 65.8596 222.101 -46.9252 GPRESSURE: 439480 -166.402 -76.4272 53.9736 -79.1743 -95.9424 428.208 -10.5849 91.6406 42.2406 PRESSAVG: 439480 -154.65 -85.1591 14.9719 -106.005 198.127 233.053 15.255 41.8636 -27.2075 GPRESSAVG: 439480 -150.178 -77.8359 9.5694 -105.285 193.636 238.682 10.7796 44.8679 -28.6166 TIMING: 439480 CPU: 1400.77, 0.0031067/step Wall: 1400.77, 0.0031067/step, 0.0522271 hours remaining, 239.886719 MB of memory in use. ENERGY: 439480 3950.6109 20440.4097 14717.0815 234.1317 -202402.1995 2817.9848 123.2461 0.0000 52323.8631 -107794.8717 300.7060 -160118.7348 -107440.3035 300.5780 -102.0560 -73.3680 767198.6651 5.4231 4.9472 PRESSURE: 439520 -365.403 -30.057 98.2421 -8.79409 -6.50779 206.522 37.0672 117.962 -515.635 GPRESSURE: 439520 -376.882 -71.9426 110.77 -182.345 1.14239 196.144 -101.854 141.755 -430.696 PRESSAVG: 439520 -60.6869 -129.707 123.127 -131.974 9.95553 111.376 71.5694 -23.8879 -39.0845 GPRESSAVG: 439520 -65.0324 -133.347 124.204 -132.544 12.9912 114.667 77.0288 -11.7107 -37.9345 TIMING: 439520 CPU: 1400.89, 0.00311859/step Wall: 1400.89, 0.00311859/step, 0.0523924 hours remaining, 239.886719 MB of memory in use. ENERGY: 439520 4016.5890 20577.3599 14666.6212 239.0868 -202835.2856 3032.1260 118.1220 0.0000 52348.8175 -107836.5632 300.8494 -160185.3807 -107476.0527 300.4362 -295.8484 -268.8120 766530.9181 -29.9386 -29.9919 PRESSURE: 439560 -119.206 31.1315 58.7687 60.3296 -34.7848 229.191 -25.9015 274.436 503.837 GPRESSURE: 439560 -85.7584 28.8741 79.6028 208.424 74.7544 190.17 27.4553 324.086 420.389 PRESSAVG: 439560 -169.973 -88.2591 79.91 -55.0119 112.584 111.589 7.38803 89.9498 16.97 GPRESSAVG: 439560 -172.568 -85.1799 90.6206 -49.8318 116.653 102.068 2.18612 76.6968 15.7941 TIMING: 439560 CPU: 1401.02, 0.00310229/step Wall: 1401.02, 0.00310229/step, 0.052084 hours remaining, 239.886719 MB of memory in use. ENERGY: 439560 3969.7867 20639.0455 14656.3141 258.1974 -202666.4254 2916.3084 118.2494 0.0000 52257.1745 -107851.3494 300.3227 -160108.5239 -107497.6985 301.1421 116.6155 136.4616 766216.7754 -13.4730 -13.3735 PRESSURE: 439600 -247.986 -133.487 -11.4174 -134.145 110.261 -134.448 -92.4484 -66.1375 -202.206 GPRESSURE: 439600 -184.282 -95.0883 -70.2463 -220.596 131.539 -132.694 -121.19 -29.8013 -203.63 PRESSAVG: 439600 -63.3191 -150.769 99.5654 -138.764 48.0356 -102.982 20.4482 -35.3242 -62.2247 GPRESSAVG: 439600 -61.0995 -152.965 83.9531 -142.917 47.9008 -102.688 26.1485 -28.1405 -64.2483 TIMING: 439600 CPU: 1401.14, 0.00311007/step Wall: 1401.14, 0.00311007/step, 0.0521801 hours remaining, 239.886719 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: 439600 4024.2215 20585.6130 14614.5491 241.5614 -202714.0277 2886.3360 125.1400 0.0000 52398.5414 -107838.0653 301.1351 -160236.6067 -107467.6407 301.0544 -113.3102 -85.4577 766010.0422 -25.8361 -25.8157 PRESSURE: 439640 -219.082 110.147 308.364 111.108 -159.672 147.841 247.257 147.589 -91.9216 GPRESSURE: 439640 -119.579 34.2821 301.193 171.97 -183.302 15.6016 146.653 124.659 -78.9518 PRESSAVG: 439640 -85.4406 -11.2285 86.4908 -9.22546 -4.13578 53.6073 15.8176 91.6927 47.5152 GPRESSAVG: 439640 -90.3996 -8.10932 97.7698 -7.34165 -3.50442 61.2075 12.8937 84.7016 51.1684 TIMING: 439640 CPU: 1401.26, 0.00310964/step Wall: 1401.26, 0.00310964/step, 0.0521383 hours remaining, 239.886719 MB of memory in use. ENERGY: 439640 4092.0283 20581.7018 14624.8555 248.8647 -202788.3208 3085.6693 126.5725 0.0000 52132.8832 -107895.7455 299.6084 -160028.6287 -107531.7444 300.2405 -156.8917 -127.2776 766887.4569 -14.0204 -14.2452 PRESSURE: 439680 4.60758 -82.3736 -292.944 -105.519 38.8321 -175.03 -307.406 -240.692 353.453 GPRESSURE: 439680 14.4144 -98.1377 -304.649 -116.266 69.2336 7.26835 -246.478 -236.683 377.493 PRESSAVG: 439680 -102.891 -16.5736 9.65987 -31.1054 120.887 -22.0511 -29.2333 -50.1631 -0.765813 GPRESSAVG: 439680 -95.7657 -19.1304 9.57988 -26.9921 113.47 -23.0926 -28.6629 -41.0603 -0.869442 TIMING: 439680 CPU: 1401.39, 0.00311378/step Wall: 1401.39, 0.00311378/step, 0.0521731 hours remaining, 239.886719 MB of memory in use. ENERGY: 439680 4002.6386 20563.8979 14626.4135 246.6203 -202928.0136 3157.7791 123.6581 0.0000 52220.8551 -107986.1510 300.1140 -160207.0061 -107626.7152 300.4337 132.2976 153.7137 765933.5899 5.7432 5.6114 PRESSURE: 439720 69.5218 297.077 103.486 271.049 -19.1824 239.559 152.397 169.226 -135.588 GPRESSURE: 439720 124.38 244.331 87.16 168.598 -10.4769 194.211 35.4479 148.543 -91.4906 PRESSAVG: 439720 112.096 135.411 -4.50928 117.027 -43.2462 106.486 11.4121 34.9608 50.2194 GPRESSAVG: 439720 109.149 135.207 -11.3754 103.967 -39.9343 103.377 5.04785 28.1145 50.7893 TIMING: 439720 CPU: 1401.51, 0.00311585/step Wall: 1401.51, 0.00311585/step, 0.0521731 hours remaining, 239.886719 MB of memory in use. ENERGY: 439720 4043.3248 20585.0377 14595.0588 242.7952 -203111.2438 3031.4864 121.2958 0.0000 52465.3808 -108026.8643 301.5193 -160492.2451 -107668.3582 300.9310 -28.4161 7.4710 765135.0062 39.6896 40.0013 PRESSURE: 439760 52.5101 -183.377 -201.441 -235.071 -94.8495 163.539 -77.837 89.4191 -8.75704 GPRESSURE: 439760 15.0651 -101.589 -101.352 -210.388 -32.6543 192.495 10.6613 124.804 30.8553 PRESSAVG: 439760 5.60181 39.211 -68.1834 -6.77198 -131.88 23.435 30.2837 -33.8953 -64.1485 GPRESSAVG: 439760 9.68392 49.3321 -60.5748 -0.305551 -132.857 24.8201 31.4665 -36.8568 -67.7002 TIMING: 439760 CPU: 1401.64, 0.00311774/step Wall: 1401.64, 0.00311773/step, 0.0521701 hours remaining, 239.886719 MB of memory in use. ENERGY: 439760 3915.1921 20649.7565 14688.8627 248.0330 -202867.2505 2738.9056 116.4938 0.0000 52449.1821 -108060.8247 301.4262 -160510.0067 -107695.5136 301.1890 -17.0322 4.4220 765095.9672 -63.4756 -63.6243 PRESSURE: 439800 -176.595 -26.5934 191.556 -100.737 240.708 -49.1026 266.436 -99.5562 145.055 GPRESSURE: 439800 -123.587 -37.4032 282.013 -31.5559 249.971 -33.3835 304.199 -93.7649 162.625 PRESSAVG: 439800 5.76258 -50.1837 -22.7234 -106.378 67.3896 107.762 80.6884 54.2349 7.98013 GPRESSAVG: 439800 0.298286 -61.7331 -24.3133 -105.082 66.8951 108.65 76.3308 71.0514 13.5697 TIMING: 439800 CPU: 1401.76, 0.00312489/step Wall: 1401.76, 0.00312489/step, 0.0522552 hours remaining, 239.886719 MB of memory in use. ENERGY: 439800 3961.3561 20592.1296 14658.2736 240.1987 -203102.9302 2955.4328 118.2925 0.0000 52378.3281 -108198.9187 301.0190 -160577.2468 -107834.6393 300.5479 69.7227 96.3364 763862.4231 27.0441 26.9210 PRESSURE: 439840 -233.461 221.262 108.742 134.036 -76.9696 120.243 165.173 94.0255 160.164 GPRESSURE: 439840 -198.801 141.668 53.1211 106.225 -1.44348 131.333 153.751 13.8294 110.666 PRESSAVG: 439840 -54.6079 -8.56268 77.9075 -90.3004 -34.6754 153.245 140.181 103.66 -11.6611 GPRESSAVG: 439840 -54.127 -4.58946 75.5191 -89.415 -31.5056 153.099 146.062 94.3811 -16.177 TIMING: 439840 CPU: 1401.89, 0.00311815/step Wall: 1401.89, 0.00311815/step, 0.0521078 hours remaining, 239.886719 MB of memory in use. ENERGY: 439840 4006.1642 20598.9576 14602.9944 246.0260 -203273.3046 3062.4579 118.7451 0.0000 52392.3553 -108245.6042 301.0996 -160637.9594 -107878.7606 300.8604 -50.0890 -29.8594 763766.2650 -33.6481 -33.9365 PRESSURE: 439880 159.756 36.5349 -14.9742 -33.0713 100.128 -53.3697 4.61665 -29.4876 71.6637 GPRESSURE: 439880 158.049 82.1094 -55.7775 -14.1715 82.8642 -16.9852 -113.93 78.272 160.361 PRESSAVG: 439880 -25.0543 100.931 52.0023 16.6385 53.9506 19.7079 89.6123 32.791 -58.9034 GPRESSAVG: 439880 -19.3145 99.772 55.4283 11.1104 52.6191 19.2945 83.3212 26.8256 -62.5329 TIMING: 439880 CPU: 1402.01, 0.00311093/step Wall: 1402.01, 0.00311093/step, 0.0519526 hours remaining, 239.886719 MB of memory in use. ENERGY: 439880 4006.1413 20606.6063 14663.5671 263.1822 -203461.5535 3313.5519 120.4291 0.0000 52198.4422 -108289.6334 299.9852 -160488.0756 -107925.7717 299.9946 110.5160 133.7582 762969.7771 -10.0024 -9.7428 PRESSURE: 439920 -30.3018 111.058 345.093 126.906 -9.56751 143.931 282.118 110.145 390.42 GPRESSURE: 439920 -7.4491 141.904 383.535 120.361 18.4523 101.817 175.666 -42.4212 440.654 PRESSAVG: 439920 -68.5144 -42.59 31.6752 -65.8059 75.1234 88.7745 12.3011 76.4899 74.9966 GPRESSAVG: 439920 -71.3542 -49.7268 36.9144 -56.4601 73.7163 84.0177 14.3254 83.3099 80.5504 TIMING: 439920 CPU: 1402.14, 0.00310747/step Wall: 1402.14, 0.00310747/step, 0.0518602 hours remaining, 239.886719 MB of memory in use. ENERGY: 439920 4008.5015 20633.0967 14659.3232 264.8399 -203005.7881 2947.8975 131.8943 0.0000 52165.5908 -108194.6443 299.7964 -160360.2351 -107844.4135 300.3703 116.8504 150.5524 763731.2744 27.2019 27.6375 PRESSURE: 439960 382.512 -291.589 0.430167 -205.407 4.91762 -254.29 -110.683 -187.466 -253.246 GPRESSURE: 439960 364.702 -175.869 -48.316 -154.063 56.5337 -192.586 -5.00363 -53.4504 -225.757 PRESSAVG: 439960 -40.5635 -58.5436 43.0812 -4.61365 46.7123 -78.2931 -53.0865 -59.2962 -55.7088 GPRESSAVG: 439960 -41.9482 -55.5698 34.0101 -7.93283 49.0835 -66.827 -46.1469 -58.3507 -57.8718 TIMING: 439960 CPU: 1402.26, 0.00309903/step Wall: 1402.26, 0.00309903/step, 0.0516849 hours remaining, 239.886719 MB of memory in use. ENERGY: 439960 4100.6424 20531.3789 14599.6177 249.8429 -203350.7420 3030.7268 123.4392 0.0000 52466.4401 -108248.6541 301.5254 -160715.0942 -107885.4990 300.4531 44.7279 65.1596 762205.9328 -16.5200 -16.9122 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 -176.339 134.209 203.195 211.521 -151.821 -199.589 85.7534 -146.711 -450.352 GPRESSURE: 440000 -141.781 104.925 182.071 138.499 -127.427 -184.658 87.9763 -105.526 -442.182 PRESSAVG: 440000 7.29525 -151.471 91.5164 -55.0581 -99.1568 -58.4228 -22.5418 -6.88177 7.49124 GPRESSAVG: 440000 8.36279 -150.95 94.8905 -46.8716 -99.0877 -67.3542 -32.3291 -18.3473 6.22613 TIMING: 440000 CPU: 1402.41, 0.00379705/step Wall: 1402.41, 0.00379705/step, 0.0632841 hours remaining, 239.886719 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: 440000 4015.9050 20617.1083 14637.2689 246.4799 -202678.9431 2705.6303 129.9823 0.0000 51974.6833 -108351.8851 298.6992 -160326.5684 -107998.0225 300.1718 -259.5040 -237.1301 764123.0018 -28.1234 -28.1663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 PRESSURE: 440040 -218.205 78.0397 -5.79971 105.283 34.8443 77.4637 -83.4425 103.798 -498.042 GPRESSURE: 440040 -160.174 -45.1557 -106.539 106.794 -23.5712 84.0511 -71.6719 171.188 -417.648 PRESSAVG: 440040 93.8913 -16.7418 77.4312 31.5946 -134.17 15.9861 -31.0805 48.6733 -66.3343 GPRESSAVG: 440040 94.3975 -17.9586 83.4145 20.2809 -131.104 18.4397 -29.6271 57.8351 -69.9799 TIMING: 440040 CPU: 1402.54, 0.00314745/step Wall: 1402.54, 0.00314745/step, 0.0524225 hours remaining, 239.886719 MB of memory in use. ENERGY: 440040 4115.4411 20361.9706 14621.6729 249.0106 -202957.8588 2937.1733 121.2874 0.0000 52176.7885 -108374.5142 299.8607 -160551.3028 -108010.5483 299.8545 -227.1342 -200.4643 763613.8862 -35.5375 -35.5623 PRESSURE: 440080 101.671 -0.348299 290.486 -71.526 -252.811 -21.3739 281.953 18.3672 77.7478 GPRESSURE: 440080 125.705 39.7525 318.788 -91.028 -160.208 -76.1208 272.536 -38.5398 49.3735 PRESSAVG: 440080 -9.45891 19.7611 5.75973 0.861915 -9.82768 -8.42164 -23.424 25.6954 39.2086 GPRESSAVG: 440080 -12.8245 17.6756 -3.37 10.0769 -11.0056 -15.9138 -23.4515 24.7185 44.733 TIMING: 440080 CPU: 1402.66, 0.00310248/step Wall: 1402.66, 0.00310248/step, 0.051639 hours remaining, 239.886719 MB of memory in use. ENERGY: 440080 3965.2782 20583.9833 14666.4264 243.5826 -202843.2081 2764.1779 118.7462 0.0000 52088.1524 -108412.8611 299.3513 -160501.0135 -108051.7607 300.2217 -24.4643 4.9570 764175.5453 6.6407 6.9676 PRESSURE: 440120 340.879 80.5347 -144.425 -55.5988 136.584 -125.024 -119.292 -113.098 -138.379 GPRESSURE: 440120 354.433 70.0133 -116.074 -103.331 92.8062 -17.0717 -62.2708 -130.964 -34.7422 PRESSAVG: 440120 -35.3978 69.5969 -14.2464 -38.702 -47.6175 25.178 -22.5141 61.2619 -39.6397 GPRESSAVG: 440120 -24.8742 80.0383 -5.48602 -53.9764 -50.8319 33.3022 -7.25636 48.3118 -47.2037 TIMING: 440120 CPU: 1402.79, 0.00311122/step Wall: 1402.79, 0.00311122/step, 0.0517499 hours remaining, 239.886719 MB of memory in use. ENERGY: 440120 4001.9665 20268.4217 14636.1916 252.5057 -202815.0377 2786.8167 116.3581 0.0000 52338.5969 -108414.1804 300.7906 -160752.7774 -108045.7386 299.8724 113.0278 137.4989 763805.6386 -40.8850 -40.9700 PRESSURE: 440160 85.7168 368.731 -14.3137 226.712 133.164 -134.94 63.3524 -175.204 -27.1062 GPRESSURE: 440160 105.855 236.306 77.9057 103.923 212.242 -137.156 -75.5373 -234.353 -36.8269 PRESSAVG: 440160 8.71529 110.103 -47.5991 -31.9217 8.38592 29.4023 5.82736 8.68921 0.309102 GPRESSAVG: 440160 2.44545 104.713 -43.771 -26.0566 6.69171 23.2365 -14.2997 13.6953 8.64788 TIMING: 440160 CPU: 1402.91, 0.00309185/step Wall: 1402.91, 0.00309185/step, 0.0513934 hours remaining, 239.886719 MB of memory in use. ENERGY: 440160 4076.9224 20348.8168 14542.5695 258.8137 -202951.3633 3017.4355 126.0981 0.0000 52140.0298 -108440.6776 299.6495 -160580.7074 -108082.0470 299.4627 63.9248 93.7568 762721.5619 5.8034 5.9283 PRESSURE: 440200 -136.942 -37.0133 -357.898 -131.383 88.4198 -142.632 -262.555 -258.956 -59.8825 GPRESSURE: 440200 -97.2694 71.2618 -373.058 -260.074 114.777 -168.191 -138.752 -115.972 -60.451 PRESSAVG: 440200 -16.9382 27.5954 79.8104 -93.4019 62.0214 -101.24 171.03 -181.66 33.2526 GPRESSAVG: 440200 -25.6511 36.3127 65.8802 -89.3433 69.3991 -95.6415 183.216 -176.571 34.0813 TIMING: 440200 CPU: 1403.03, 0.00310878/step Wall: 1403.03, 0.00310878/step, 0.0516403 hours remaining, 239.886719 MB of memory in use. ENERGY: 440200 3974.2192 20606.3153 14672.7533 237.5236 -202736.6143 2669.7783 119.9840 0.0000 52013.5982 -108442.4424 298.9229 -160456.0406 -108085.8277 299.2256 -36.1348 -14.3146 763509.7578 26.1119 25.9431 PRESSURE: 440240 -247.047 96.1958 75.8688 101.097 346.586 81.4726 125.399 -32.3558 9.5088 GPRESSURE: 440240 -162.143 2.14738 13.2148 61.2796 348.596 -30.0105 103.345 116.631 8.93094 PRESSAVG: 440240 -161.516 32.6987 23.2284 -10.8325 121.961 86.015 100.072 -34.6331 40.8974 GPRESSAVG: 440240 -153.69 21.6309 23.859 -12.6679 114.447 87.506 96.2516 -32.9268 41.0818 TIMING: 440240 CPU: 1403.16, 0.00310641/step Wall: 1403.16, 0.00310641/step, 0.0515665 hours remaining, 239.886719 MB of memory in use. ENERGY: 440240 4036.1749 20452.5298 14687.4741 262.7552 -203076.5557 2804.6032 111.6458 0.0000 52208.1720 -108513.2006 300.0411 -160721.3727 -108149.5813 299.2073 36.3493 65.1281 764430.9987 0.4473 0.6129 PRESSURE: 440280 181.799 70.9979 -110.593 114.544 -275.597 -33.6904 -81.4547 -124.221 -238.509 GPRESSURE: 440280 115.649 46.0298 46.5785 148.043 -260.262 -95.0405 -248.259 -157.954 -137.115 PRESSAVG: 440280 14.2016 -55.2104 -107.441 -27.2551 10.7471 32.0636 -67.7748 -66.2643 -76.0618 GPRESSAVG: 440280 15.0892 -51.5076 -96.1379 -24.2078 11.683 25.1922 -66.3042 -60.5221 -79.2541 TIMING: 440280 CPU: 1403.28, 0.00311282/step Wall: 1403.28, 0.00311282/step, 0.0516382 hours remaining, 239.886719 MB of memory in use. ENERGY: 440280 4012.9086 20665.9157 14626.6777 251.7926 -202988.1471 2832.2058 121.7999 0.0000 51926.1269 -108550.7198 298.4202 -160476.8467 -108193.4349 299.2205 -110.7692 -93.9094 764619.7113 -17.0377 -17.4940 LDB: ============= START OF LOAD BALANCING ============== 1416.48 LDB: ============== END OF LOAD BALANCING =============== 1416.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1416.48 PRESSURE: 440320 -242.302 -87.5782 -21.9285 -64.7153 8.20029 177.179 -43.8129 115.363 -7.33647 GPRESSURE: 440320 -234.067 -99.6469 -53.5896 -102.995 26.5864 150.076 -75.888 158.409 56.5075 PRESSAVG: 440320 -53.3595 -4.06658 -9.86835 28.9678 -6.61304 149.213 -3.0795 62.884 26.6048 GPRESSAVG: 440320 -53.8311 -11.1188 -15.5189 35.4539 -6.22691 145.96 -1.37793 68.7148 27.6774 TIMING: 440320 CPU: 1403.41, 0.00313463/step Wall: 1403.41, 0.00313463/step, 0.0519653 hours remaining, 237.492188 MB of memory in use. ENERGY: 440320 3996.0096 20375.7826 14596.8997 243.2694 -202605.8643 2721.3169 119.9008 0.0000 51887.0586 -108665.6267 298.1956 -160552.6852 -108300.0432 299.1187 -80.4795 -50.3245 764107.8693 -11.1226 -10.7935 PRESSURE: 440360 -81.8108 -143.545 -178.066 -129.734 22.3799 96.2134 -212.928 -4.77036 228.329 GPRESSURE: 440360 -84.304 -80.717 -108.841 -30.6415 69.8067 98.6895 -69.9041 -32.6734 235.614 PRESSAVG: 440360 -32.327 -21.4652 13.1127 -6.53915 -30.695 85.4493 -21.3231 5.77772 -3.1123 GPRESSAVG: 440360 -35.337 -14.8272 10.8631 -8.54851 -28.2412 88.8174 -30.3456 -6.14033 -4.03023 TIMING: 440360 CPU: 1403.53, 0.00311026/step Wall: 1403.53, 0.00311025/step, 0.0515266 hours remaining, 237.492188 MB of memory in use. ENERGY: 440360 4055.9287 20372.1030 14557.2721 239.6650 -202654.8455 2773.3967 118.2621 0.0000 51771.9951 -108766.2230 297.5344 -160538.2180 -108396.1343 298.4574 56.2995 73.7054 764219.5831 -22.0448 -22.5362 LDB: ============= START OF LOAD BALANCING ============== 1416.79 LDB: Largest compute 7010 load 0.032597 is 16.6% of average load 0.196232 LDB: Average compute 0.004397 is 2.2% of average load 0.196232 LDB: TIME 1416.79 LOAD: AVG 0.196232 MAX 0.217031 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.492 MB LDB: TIME 1416.79 LOAD: AVG 0.196232 MAX 0.217031 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.492 MB LDB: TIME 1416.8 LOAD: AVG 0.196232 MAX 0.217031 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.492 MB LDB: ============== END OF LOAD BALANCING =============== 1416.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1416.8 PRESSURE: 440400 -87.4514 59.8127 14.7419 109.918 29.643 -86.7345 14.9545 -42.2703 -532.85 GPRESSURE: 440400 -13.3089 -82.4466 -5.16285 93.6258 40.724 27.817 -93.0098 90.3649 -533.488 PRESSAVG: 440400 -10.7051 17.6565 51.4697 51.6844 86.9855 -7.53317 31.1655 -49.4724 20.3244 GPRESSAVG: 440400 -11.7329 10.1392 49.4544 44.4302 84.7464 0.25659 31.3139 -45.8107 22.4046 TIMING: 440400 CPU: 1403.67, 0.0033867/step Wall: 1403.67, 0.0033867/step, 0.0560687 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440400 4041.3646 20489.6846 14607.7364 255.7858 -203490.2585 3202.6860 113.3775 0.0000 51853.3743 -108926.2493 298.0021 -160779.6236 -108578.6069 297.9685 -196.8860 -168.6910 762655.2630 32.2016 31.8060 PRESSURE: 440440 169.061 -27.0566 227.433 32.2511 -40.8637 -107.566 292.538 -70.2387 -30.9745 GPRESSURE: 440440 157.801 -63.1342 279.205 92.8231 105.499 -146.857 173.723 -13.7825 -104.552 PRESSAVG: 440440 -113.98 10.4043 -8.6455 68.2119 1.52924 -9.66765 24.5316 39.8124 -33.7817 GPRESSAVG: 440440 -114.485 19.1302 -12.8233 70.6854 2.7666 -11.844 33.2182 41.3437 -34.5731 TIMING: 440440 CPU: 1403.79, 0.00308895/step Wall: 1403.79, 0.00308894/step, 0.0511048 hours remaining, 239.101562 MB of memory in use. ENERGY: 440440 4020.9680 20215.1405 14602.0123 252.1547 -202997.8846 2910.1362 120.1068 0.0000 51944.5893 -108932.7767 298.5263 -160877.3660 -108562.0017 298.3684 32.4075 52.9162 763407.0441 -48.7442 -48.7637 PRESSURE: 440480 237.101 96.399 -198.679 129.209 381.939 31.4906 -130.482 61.6132 384.572 GPRESSURE: 440480 300.961 32.4982 -159.892 122.817 362.916 52.4261 -66.5003 74.3105 422.577 PRESSAVG: 440480 42.0363 -53.7607 -3.72241 -7.12645 -79.5186 -77.9824 57.7297 -35.4991 63.1608 GPRESSAVG: 440480 46.0932 -47.9792 -3.41255 -10.9513 -84.268 -80.9121 60.4488 -44.0991 64.8797 TIMING: 440480 CPU: 1403.92, 0.00311331/step Wall: 1403.92, 0.00311331/step, 0.0514734 hours remaining, 239.101562 MB of memory in use. ENERGY: 440480 3922.5967 20348.3516 14596.7682 254.4676 -203351.1368 3303.6785 127.3116 0.0000 51993.7220 -108804.2407 298.8086 -160797.9626 -108439.0471 298.1425 334.5376 362.1512 764047.8275 8.5595 8.9016 PRESSURE: 440520 206.882 15.4987 194.06 4.57597 69.5443 109.059 220.909 138.693 290.045 GPRESSURE: 440520 211.761 38.6113 188.699 -38.5155 105.826 32.454 208.86 104.297 332.165 PRESSAVG: 440520 28.0354 29.6415 -107.142 40.9545 -41.6398 15.4627 -53.2178 45.1697 -21.7328 GPRESSAVG: 440520 25.3371 24.8667 -101.466 44.5731 -34.9694 16.6917 -60.0017 44.7585 -24.9998 TIMING: 440520 CPU: 1404.04, 0.00310541/step Wall: 1404.04, 0.00310541/step, 0.0513082 hours remaining, 239.101562 MB of memory in use. ENERGY: 440520 3992.4287 20368.6548 14644.9656 243.4023 -203141.4473 2951.8146 116.4264 0.0000 52102.9166 -108720.8383 299.4362 -160823.7550 -108355.3024 298.7273 188.8237 216.5840 764983.2414 -11.7790 -11.5440 PRESSURE: 440560 150.511 96.8311 -9.6498 78.5862 -30.4555 88.2636 -14.3971 118.369 365.292 GPRESSURE: 440560 156.722 -32.3695 -45.8838 67.2451 17.8525 186.543 -1.90072 55.296 372.522 PRESSAVG: 440560 -37.6064 -17.2275 20.7253 -38.5784 51.177 -40.1061 28.3889 -20.1572 -34.4737 GPRESSAVG: 440560 -36.8247 -24.6267 20.9501 -40.783 48.8765 -36.6414 30.815 -13.2962 -32.9957 TIMING: 440560 CPU: 1404.17, 0.00311282/step Wall: 1404.17, 0.00311282/step, 0.0513961 hours remaining, 239.171875 MB of memory in use. ENERGY: 440560 3880.6932 20549.0307 14661.4053 241.1745 -203041.8511 3049.5940 117.5098 0.0000 51790.2087 -108752.2349 297.6390 -160542.4436 -108385.8942 298.5678 161.7827 182.3658 765292.1025 -6.9677 -6.9813 PRESSURE: 440600 100.727 -396.615 -1.76387 -397.869 292.082 28.9295 -14.4028 52.1644 125.755 GPRESSURE: 440600 44.7056 -281.283 -66.9553 -275.041 430.002 -79.3313 -76.0608 121.831 117.641 PRESSAVG: 440600 48.0305 -53.3068 -40.4912 -60.9147 62.7794 -47.9325 -48.9126 -24.1454 15.3775 GPRESSAVG: 440600 42.8211 -46.0489 -45.1389 -56.8982 66.6847 -55.4563 -48.5445 -25.0504 16.9345 TIMING: 440600 CPU: 1404.29, 0.00312128/step Wall: 1404.29, 0.00312128/step, 0.051501 hours remaining, 239.171875 MB of memory in use. ENERGY: 440600 4031.7658 20576.9116 14650.2266 246.3595 -203547.2601 3403.1586 123.9972 0.0000 51864.9010 -108649.9401 298.0683 -160514.8410 -108287.9090 298.6443 172.8547 197.4493 764641.2748 42.0625 42.1468 PRESSURE: 440640 -69.1854 281.643 134.987 294.6 -161.069 73.8583 61.1578 115.054 -466.836 GPRESSURE: 440640 48.4059 217.536 108.585 120.435 -162.567 193.96 120.565 79.2065 -508.802 PRESSAVG: 440640 -52.4438 -1.03752 9.56923 -1.54265 26.0127 -2.1997 -45.9477 27.5307 -38.6624 GPRESSAVG: 440640 -39.0432 1.77127 13.4263 -4.53483 17.2307 -0.827734 -56.3844 35.0166 -42.2779 TIMING: 440640 CPU: 1404.42, 0.00311583/step Wall: 1404.42, 0.00311583/step, 0.0513765 hours remaining, 239.171875 MB of memory in use. ENERGY: 440640 4081.2781 20410.8825 14670.0987 242.8045 -203304.7572 3019.0396 119.4561 0.0000 52217.4268 -108543.7709 300.0943 -160761.1977 -108188.1411 299.7851 -232.3637 -207.6543 765522.4695 -21.6979 -21.3635 PRESSURE: 440680 -272.454 91.4812 47.2164 83.3063 90.7475 -183.508 30.3836 -153.601 196.647 GPRESSURE: 440680 -198.646 192.473 128.547 53.5708 164.557 -162.116 -35.8893 -75.4629 144.37 PRESSAVG: 440680 -19.6664 65.3495 152.903 79.2613 -49.5011 -54.2346 115.033 -9.65556 7.30789 GPRESSAVG: 440680 -27.4357 55.8906 152.496 88.6847 -41.5845 -48.2432 117.491 -22.6103 6.85961 TIMING: 440680 CPU: 1404.54, 0.00311337/step Wall: 1404.54, 0.00311336/step, 0.0513013 hours remaining, 239.171875 MB of memory in use. ENERGY: 440680 3915.9737 20521.0008 14676.7289 240.0160 -203204.2138 3171.3744 112.4037 0.0000 52092.5741 -108474.1421 299.3767 -160566.7162 -108116.1481 299.5725 4.9803 36.7603 764421.7080 -20.6198 -20.7202 PRESSURE: 440720 -157.7 -153.697 -13.3103 -155.975 -108.563 -69.6746 37.4202 -65.7668 236.272 GPRESSURE: 440720 -116.295 -111.586 39.3206 -290.434 -91.633 64.0392 161.653 -77.2471 243.474 PRESSAVG: 440720 -8.72664 -96.6095 28.8941 -110.085 55.8191 -109.735 35.3774 -92.447 -50.5947 GPRESSAVG: 440720 -3.02325 -78.3014 33.4203 -117.118 50.7479 -110.763 46.3695 -91.5166 -50.3308 TIMING: 440720 CPU: 1404.66, 0.00312645/step Wall: 1404.66, 0.00312645/step, 0.0514823 hours remaining, 239.375000 MB of memory in use. ENERGY: 440720 4067.5288 20294.8614 14709.3212 238.1017 -203192.1247 3063.8589 108.8638 0.0000 52213.2154 -108496.3736 300.0701 -160709.5890 -108130.9134 299.4648 -9.9970 11.8485 763073.6518 -1.1674 -0.8687 PRESSURE: 440760 267.386 -21.3356 271.335 -36.8068 268.85 99.6315 297.454 65.044 184.212 GPRESSURE: 440760 266.005 9.93298 213.445 -77.5162 342.516 86.3315 315.265 38.0471 190.258 PRESSAVG: 440760 37.845 -14.152 116.941 -20.4113 -55.1579 7.52802 154.935 -6.0632 -37.5371 GPRESSAVG: 440760 31.5659 -32.334 104.507 -17.9015 -50.8836 3.60342 143.266 -0.063474 -36.0813 TIMING: 440760 CPU: 1404.79, 0.00312418/step Wall: 1404.79, 0.00312418/step, 0.0514102 hours remaining, 239.578125 MB of memory in use. ENERGY: 440760 3967.6718 20468.6086 14629.9028 236.8327 -202949.6053 2931.2449 114.8026 0.0000 52118.6996 -108481.8423 299.5269 -160600.5419 -108121.6527 298.9290 240.1491 266.2596 762791.9544 -18.2833 -18.4663 PRESSURE: 440800 -11.621 -314.157 -160.024 -319.71 352.072 199.602 -131.809 162.963 -295.198 GPRESSURE: 440800 21.5976 -209.645 -192.928 -316.802 322.267 147.633 -14.9379 153.618 -212.284 PRESSAVG: 440800 -69.8883 11.4993 -10.5412 0.68155 41.5604 14.8095 20.8284 -25.5799 -10.6302 GPRESSAVG: 440800 -66.9017 17.1282 -2.15881 2.63453 43.9168 20.1212 27.9673 -32.4295 -15.5627 TIMING: 440800 CPU: 1404.91, 0.00310201/step Wall: 1404.91, 0.00310201/step, 0.0510109 hours remaining, 239.578125 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: 440800 4067.8123 20497.1140 14609.2030 255.9228 -202924.2524 2907.1964 113.8910 0.0000 52003.8461 -108469.2669 298.8668 -160473.1129 -108109.9591 299.1617 15.0843 43.8601 763708.8313 -12.9861 -12.8492 PRESSURE: 440840 197.595 -91.6 17.6193 -109.872 -133.436 -169.658 8.00628 -235.895 201.148 GPRESSURE: 440840 218.633 22.3144 -73.6275 -169.404 -17.9238 -129.386 73.6392 -137.991 153.439 PRESSAVG: 440840 -103.477 -70.2938 -27.6601 -73.0428 55.0579 25.4309 -19.8463 -26.3863 -7.53976 GPRESSAVG: 440840 -105.222 -58.5466 -32.2087 -91.5182 46.778 25.7304 -12.2361 -24.4456 1.31787 TIMING: 440840 CPU: 1405.04, 0.00310261/step Wall: 1405.04, 0.00310261/step, 0.0509862 hours remaining, 239.578125 MB of memory in use. ENERGY: 440840 3977.9545 20420.8574 14647.2730 249.7554 -203299.2530 3267.0285 113.0579 0.0000 52138.4844 -108484.8420 299.6406 -160623.3264 -108119.3547 299.2066 88.4358 118.0495 763431.1867 -18.6530 -19.0420 PRESSURE: 440880 297.946 85.4434 -43.9472 59.985 -118.274 71.2545 -53.1071 14.5063 144.979 GPRESSURE: 440880 362.625 191.767 -111.024 146.499 -135.679 146.15 64.9974 -57.012 169.493 PRESSAVG: 440880 41.4516 100.715 154.214 67.1046 54.4284 2.83055 142.37 -58.9859 29.44 GPRESSAVG: 440880 42.0489 101.136 156.999 81.7952 52.0157 8.38734 128.369 -65.4126 32.5161 TIMING: 440880 CPU: 1405.16, 0.0030986/step Wall: 1405.16, 0.00309859/step, 0.0508858 hours remaining, 239.578125 MB of memory in use. ENERGY: 440880 4032.1903 20539.3805 14609.3060 250.1996 -203343.4740 3358.2990 118.2190 0.0000 52003.4870 -108432.3926 298.8648 -160435.8796 -108077.3848 299.7073 108.2170 132.1462 763794.8312 41.7733 42.1936 PRESSURE: 440920 -235.835 118.014 207.562 99.1733 -552.527 80.647 173.826 28.5823 -41.5368 GPRESSURE: 440920 -224.746 10.5611 313.14 101.666 -417.369 184.229 37.0846 -50.3949 -111.147 PRESSAVG: 440920 101.825 -22.3842 38.7283 -41.5703 -86.7101 -2.54633 19.7839 -46.4325 84.2416 GPRESSAVG: 440920 99.2838 -34.7604 39.7243 -49.5786 -76.8178 0.39015 25.2524 -44.456 76.2797 TIMING: 440920 CPU: 1405.29, 0.0030832/step Wall: 1405.29, 0.0030832/step, 0.0505987 hours remaining, 239.578125 MB of memory in use. ENERGY: 440920 3952.6774 20482.7673 14567.7954 264.0462 -203209.9182 3026.4958 122.0201 0.0000 52360.7221 -108433.3940 300.9178 -160794.1161 -108062.5747 300.3669 -276.6331 -251.0871 764311.3164 33.1189 32.9152 PRESSURE: 440960 -214.175 -99.3728 -4.11055 -111.227 -64.8 -128.169 -46.2994 -164.161 -380.675 GPRESSURE: 440960 -127.249 76.2447 -40.1352 -96.5546 -101.29 -150.382 41.1537 23.8339 -351.338 PRESSAVG: 440960 -40.5291 -3.02962 76.4008 -15.2987 40.1276 16.6106 30.5271 -37.1216 -79.324 GPRESSAVG: 440960 -35.2933 4.69249 73.9082 -8.36262 31.9454 -1.02796 40.5978 -26.1036 -75.9115 TIMING: 440960 CPU: 1405.41, 0.00308591/step Wall: 1405.41, 0.00308591/step, 0.0506089 hours remaining, 239.578125 MB of memory in use. ENERGY: 440960 4009.0564 20591.4223 14519.6663 247.2428 -203127.9285 3057.6956 111.3323 0.0000 52236.6858 -108354.8270 300.2050 -160591.5129 -108003.0164 299.9580 -219.8833 -193.2924 764037.8908 -26.5751 -26.4198 PRESSURE: 441000 -177.294 164.933 56.0625 149.112 -30.3252 287.785 13.815 265.537 409.498 GPRESSURE: 441000 -261.894 43.3123 85.0747 101.607 80.4852 249.419 84.5023 221.929 468.174 PRESSAVG: 441000 -123.141 -38.677 159.043 -46.2206 168.313 41.1951 124.835 13.2136 11.9668 GPRESSAVG: 441000 -131.686 -44.5802 167.404 -54.3354 175.098 54.2297 109.908 1.12556 15.1523 TIMING: 441000 CPU: 1405.54, 0.00316601/step Wall: 1405.54, 0.00316602/step, 0.0518875 hours remaining, 239.578125 MB of memory in use. ENERGY: 441000 3931.1089 20683.5344 14608.2429 241.2765 -203079.9961 2995.5146 109.9456 0.0000 51978.1503 -108532.2229 298.7191 -160510.3732 -108177.1882 299.7597 67.2927 95.5884 763377.9783 19.0463 19.5215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 441000 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: 441040 -19.0159 19.2038 -34.5692 -23.7175 -51.128 173.977 -16.6908 171.092 -96.6448 GPRESSURE: 441040 106.855 -50.7814 -121.72 125.232 -17.865 258.908 -50.6095 291.444 -165.237 PRESSAVG: 441040 0.867431 37.9935 -18.7113 -1.57277 -5.00625 126.863 -39.1397 105.397 59.4337 GPRESSAVG: 441040 6.77625 46.17 -33.6868 8.48311 -6.99373 122.023 -21.4883 122.391 54.0738 TIMING: 441040 CPU: 1405.77, 0.00578307/step Wall: 1405.77, 0.00578307/step, 0.0947138 hours remaining, 239.578125 MB of memory in use. ENERGY: 441040 4018.5883 20573.6948 14627.5132 248.0844 -203013.8532 3025.5533 118.2185 0.0000 51934.9301 -108467.2706 298.4708 -160402.2007 -108100.6888 299.0689 -55.5962 -25.4155 763256.5465 18.4316 17.9521 PRESSURE: 441080 40.9979 68.2863 -102.138 68.7869 -155.715 -216.097 -92.918 -155.286 63.7175 GPRESSURE: 441080 46.5893 44.9775 -118.59 41.3607 -89.436 -117.483 -57.9394 -274.812 84.0168 PRESSAVG: 441080 -11.9096 -39.1311 91.993 -64.4974 62.517 77.0566 114.352 118.524 -28.0007 GPRESSAVG: 441080 -12.5603 -39.3522 97.2859 -65.6094 62.8638 72.9859 106.583 106.552 -27.5269 TIMING: 441080 CPU: 1405.89, 0.00307956/step Wall: 1405.89, 0.00307956/step, 0.0504022 hours remaining, 239.578125 MB of memory in use. ENERGY: 441080 4061.2367 20529.5988 14673.9498 243.4770 -203110.0449 3007.7531 112.5192 0.0000 51996.4964 -108485.0140 298.8246 -160481.5104 -108134.6934 298.8248 -16.9998 13.7234 763765.5844 7.5356 7.5922 PRESSURE: 441120 -284.618 -43.5558 -132.48 25.0856 125.246 -166.883 -134.304 -156.976 -300.714 GPRESSURE: 441120 -150.047 53.992 -142.957 110.485 34.0183 -28.0833 -68.638 -159.373 -267.798 PRESSAVG: 441120 -118.161 48.5091 37.2 81.3354 56.4756 -72.8238 38.8123 -38.7563 25.8442 GPRESSAVG: 441120 -116.533 45.4044 37.4289 72.3827 52.9584 -68.6439 30.544 -31.7907 26.9614 TIMING: 441120 CPU: 1406.01, 0.00306715/step Wall: 1406.01, 0.00306715/step, 0.0501649 hours remaining, 239.578125 MB of memory in use. ENERGY: 441120 4015.3444 20534.9675 14604.0951 231.0066 -202868.9091 2809.3042 100.6028 0.0000 52079.7276 -108493.8609 299.3029 -160573.5885 -108122.3451 299.0610 -153.3618 -127.9422 763878.4829 -11.9472 -12.2044 PRESSURE: 441160 -333.325 -291.078 71.5991 -213.831 23.1449 -144.23 34.9733 -160.264 -318.487 GPRESSURE: 441160 -329.657 -286.07 73.4907 -178.263 4.81718 -316.371 72.1073 -137.299 -223.601 PRESSAVG: 441160 51.9963 -128.711 74.8495 -43.0233 -27.5738 16.3795 59.7324 -9.68396 33.769 GPRESSAVG: 441160 52.7946 -122.817 75.7295 -34.2154 -34.0094 11.6956 67.9243 -16.1154 40.0298 TIMING: 441160 CPU: 1406.14, 0.00307834/step Wall: 1406.14, 0.00307834/step, 0.0503137 hours remaining, 239.578125 MB of memory in use. ENERGY: 441160 4056.8706 20431.4141 14582.0470 240.7286 -203545.7920 3236.7011 111.7800 0.0000 52369.2592 -108516.9914 300.9669 -160886.2506 -108150.8552 300.0001 -209.5556 -182.8136 763666.6911 19.3972 19.6050 PRESSURE: 441200 -74.1118 -56.2067 13.1804 -51.3857 -34.1004 -67.5172 -32.5772 -151.563 24.198 GPRESSURE: 441200 -103.779 -82.3559 -54.4872 -138.346 101.369 82.5192 90.0415 -157.15 -1.71088 PRESSAVG: 441200 15.9519 -69.6182 127.4 -28.4915 40.6904 26.9929 82.6151 -12.9665 -33.6522 GPRESSAVG: 441200 12.783 -81.5409 131.623 -29.7358 49.8068 35.221 88.9408 -12.2383 -41.3606 TIMING: 441200 CPU: 1406.26, 0.00307825/step Wall: 1406.26, 0.00307825/step, 0.0502781 hours remaining, 239.578125 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: 441200 3984.1136 20481.8392 14690.5242 233.3986 -203196.9471 2893.1820 123.6421 0.0000 52266.1949 -108524.0526 300.3745 -160790.2474 -108158.1516 300.6918 -28.0048 -1.3735 763799.1679 7.6634 7.0764 PRESSURE: 441240 -313.7 -143.21 -135.532 -197.181 -33.7407 -42.1585 -183.451 -107.131 31.3419 GPRESSURE: 441240 -230.834 -73.0895 -131.186 -166.739 -40.8494 -201.193 -160.009 -188.393 42.1357 PRESSAVG: 441240 -81.7457 -45.015 95.3704 -73.9039 194.53 -16.9764 41.8007 -96.875 6.3867 GPRESSAVG: 441240 -75.8411 -45.5355 90.2826 -76.4335 194.064 -26.2349 29.6287 -103.272 1.70702 TIMING: 441240 CPU: 1406.38, 0.00307313/step Wall: 1406.38, 0.00307313/step, 0.0501603 hours remaining, 239.578125 MB of memory in use. ENERGY: 441240 4028.9683 20556.9756 14516.7566 259.5451 -203146.7552 2948.7715 121.4445 0.0000 52247.9247 -108466.3690 300.2695 -160714.2936 -108109.7883 300.2808 -105.3664 -76.5158 762909.4592 39.7236 39.9767 PRESSURE: 441280 174.301 35.0467 25.2248 -20.0312 -9.03557 -88.8023 -3.06755 -71.0786 449.778 GPRESSURE: 441280 290.68 -103.059 50.9217 -109.519 15.1473 -86.4277 -195.123 -90.2708 376.65 PRESSAVG: 441280 108.433 -24.3137 14.5385 -85.7607 -5.40262 12.174 -16.134 -9.93995 9.878 GPRESSAVG: 441280 107.333 -28.7815 23.6424 -74.8959 -4.40205 24.3637 -21.3733 -8.21589 8.66446 TIMING: 441280 CPU: 1406.5, 0.00307376/step Wall: 1406.5, 0.00307376/step, 0.0501364 hours remaining, 239.578125 MB of memory in use. ENERGY: 441280 3946.5646 20449.1399 14665.8366 239.0820 -203000.5183 3051.1770 126.4008 0.0000 52190.0777 -108332.2397 299.9371 -160522.3175 -107964.9943 299.8768 205.0146 227.4924 763792.7857 37.6362 37.1984 PRESSURE: 441320 -12.47 -258.173 213.268 -278.435 -142.714 184.264 175.23 239.066 -172.525 GPRESSURE: 441320 -28.3374 -203.863 176.952 -235.945 -140.52 43.2851 209.022 237.014 -71.0233 PRESSAVG: 441320 38.4001 -62.5173 -40.5995 -99.6304 28.4343 4.17099 -74.7409 43.5512 10.2218 GPRESSAVG: 441320 27.3991 -53.4537 -35.5393 -111.868 29.3054 -5.62743 -71.4464 47.8349 19.5581 TIMING: 441320 CPU: 1406.63, 0.00307802/step Wall: 1406.63, 0.00307802/step, 0.0501717 hours remaining, 239.578125 MB of memory in use. ENERGY: 441320 3882.7235 20633.8659 14646.5081 250.7585 -202880.6114 3081.1965 129.2736 0.0000 51917.7653 -108338.5201 298.3721 -160256.2854 -107974.2691 299.0667 -109.2363 -79.9602 765447.3293 25.6854 25.4209 PRESSURE: 441360 380.889 -72.4925 -41.8913 -96.6765 255.211 56.4692 -73.2987 89.032 644.035 GPRESSURE: 441360 445.937 -44.6751 -16.1602 -145.75 293.148 108.236 -2.89686 -76.5592 621.139 PRESSAVG: 441360 -62.639 -130.029 55.7402 -149.378 104.994 -107.816 11.9737 -51.3096 12.8197 GPRESSAVG: 441360 -50.9305 -130.834 42.671 -149.189 101.483 -105.699 16.0034 -46.7407 4.53661 TIMING: 441360 CPU: 1406.75, 0.00306611/step Wall: 1406.75, 0.0030661/step, 0.0499434 hours remaining, 239.578125 MB of memory in use. ENERGY: 441360 3919.9406 20463.5474 14651.3656 244.2603 -203326.9318 3378.7664 122.5032 0.0000 52168.3539 -108378.1943 299.8122 -160546.5482 -108019.9224 299.1383 426.7118 453.4078 764633.5100 18.3916 18.3632 PRESSURE: 441400 318.594 44.3704 252.104 33.8038 524.389 -107.141 224.014 -166.177 187.524 GPRESSURE: 441400 336.256 -10.1097 284.527 65.4361 526.008 -119.163 39.4546 -158.106 236.311 PRESSAVG: 441400 -102.908 34.3986 1.58394 18.3433 78.9448 40.6421 -22.8177 21.8036 -54.2526 GPRESSAVG: 441400 -106.97 36.6969 6.65826 17.4127 76.6098 38.6131 -29.6561 16.877 -48.5885 TIMING: 441400 CPU: 1406.87, 0.0030772/step Wall: 1406.87, 0.0030772/step, 0.05009 hours remaining, 239.578125 MB of memory in use. ENERGY: 441400 4009.1447 20349.8262 14595.6856 252.8166 -203255.7431 3264.2635 121.3168 0.0000 52276.8872 -108385.8025 300.4360 -160662.6898 -108014.1635 300.0198 343.5026 366.1918 765779.1216 -26.0720 -26.3162 PRESSURE: 441440 -196.149 -32.6793 -65.9813 -31.0549 -230.355 75.2296 -45.6 -22.3879 -335.976 GPRESSURE: 441440 -136.7 -89.0829 -0.986889 -38.8858 -200.005 78.5797 -138.124 -43.0699 -349.983 PRESSAVG: 441440 -58.2627 -32.0966 -95.5486 -44.7674 -23.4092 -47.5821 -94.6661 -135.246 -48.255 GPRESSAVG: 441440 -55.9698 -36.2993 -89.0394 -33.0995 -22.9748 -51.3491 -97.5195 -131.076 -50.0605 TIMING: 441440 CPU: 1407, 0.00311613/step Wall: 1407, 0.00311613/step, 0.0506891 hours remaining, 239.578125 MB of memory in use. ENERGY: 441440 3970.9482 20640.7960 14615.7836 235.4893 -202832.0230 2961.1993 124.4874 0.0000 51888.9702 -108394.3491 298.2066 -160283.3193 -108031.8152 299.2870 -254.1601 -228.8964 767328.0956 -43.3089 -43.0017 PRESSURE: 441480 63.0332 37.2184 63.7263 17.9143 213.577 -68.2282 136.418 -155.221 -44.4765 GPRESSURE: 441480 14.5897 54.3694 68.7312 -43.0634 233.708 -58.1428 -4.64605 -89.4242 79.2946 PRESSAVG: 441480 -12.8514 -38.2319 -1.87614 -48.7118 16.2317 -11.8132 48.0822 -102.073 44.1896 GPRESSAVG: 441480 -18.271 -42.4733 -6.54676 -51.1527 20.1901 -9.52843 50.3836 -101.534 45.189 TIMING: 441480 CPU: 1407.12, 0.00310692/step Wall: 1407.12, 0.00310692/step, 0.0505047 hours remaining, 239.578125 MB of memory in use. ENERGY: 441480 4011.2437 20287.1811 14672.0865 242.6361 -202916.6284 2909.9408 113.0818 0.0000 52207.3728 -108473.0855 300.0365 -160680.4583 -108108.4829 298.6795 77.3780 109.1973 766350.1880 15.8566 15.7027 PRESSURE: 441520 136.101 95.0324 25.3599 70.27 227.43 160.141 71.4787 154.404 12.4128 GPRESSURE: 441520 143.821 193.326 118.475 -48.8956 306.57 211.116 39.7319 122.745 4.05941 PRESSAVG: 441520 -27.5694 30.2006 -70.5009 6.39836 148.696 8.90618 -9.82235 -33.1093 14.432 GPRESSAVG: 441520 -23.3695 31.4755 -74.7275 6.64206 145.087 16.5177 -11.208 -35.6094 13.4805 TIMING: 441520 CPU: 1407.25, 0.00309549/step Wall: 1407.25, 0.00309548/step, 0.0502844 hours remaining, 239.578125 MB of memory in use. ENERGY: 441520 4020.2553 20514.8834 14618.6383 233.7112 -203220.4228 3173.5643 119.3543 0.0000 51956.4067 -108583.6092 298.5942 -160540.0159 -108212.3153 299.1442 125.3146 151.4836 765423.8042 45.1862 45.0661 PRESSURE: 441560 -36.6411 37.7848 -246.928 -22.371 -21.2241 -28.0815 -243.877 -21.9342 -401.829 GPRESSURE: 441560 -9.06807 92.5521 -240.361 24.3928 -92.4705 -96.3995 -285.472 18.1471 -277.202 PRESSAVG: 441560 13.4324 31.5547 -25.827 -7.81649 -78.7277 -14.1405 -1.15277 -12.8379 -39.46 GPRESSAVG: 441560 16.2139 32.4174 -33.2345 -27.7843 -83.2205 -13.3188 12.3094 -17.503 -37.1044 TIMING: 441560 CPU: 1407.37, 0.00308131/step Wall: 1407.37, 0.00308132/step, 0.0500201 hours remaining, 239.578125 MB of memory in use. ENERGY: 441560 4027.5959 20443.9385 14568.7678 240.1462 -203036.5810 2861.1362 115.3611 0.0000 52232.2543 -108547.3811 300.1795 -160779.6354 -108175.5479 298.8183 -153.2315 -126.2468 766765.2645 -34.9185 -34.7037 PRESSURE: 441600 175.663 -173.164 153.004 -219.709 39.1893 -38.0754 109.508 36.4563 50.1209 GPRESSURE: 441600 191.995 -212.621 180.123 -179.919 121.225 -30.9036 121.837 -67.3097 34.487 PRESSAVG: 441600 44.5851 -12.165 -16.2135 -73.3384 17.0744 -83.9007 -32.9524 -51.7821 -54.1612 GPRESSAVG: 441600 43.8714 -9.19056 -9.17024 -52.1263 21.2463 -94.8364 -37.8571 -45.3709 -57.5195 TIMING: 441600 CPU: 1407.49, 0.00309369/step Wall: 1407.49, 0.00309369/step, 0.0501865 hours remaining, 239.578125 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: 441600 4006.9609 20305.8273 14595.6928 244.0311 -203071.3121 3147.9763 115.5620 0.0000 52129.4298 -108525.8319 299.5885 -160655.2617 -108149.5768 299.0665 88.3243 115.9022 766125.7368 2.4994 2.5328 PRESSURE: 441640 -39.3562 40.9553 -23.5543 32.7163 248.012 -116.016 -137.862 -42.2736 338.853 GPRESSURE: 441640 -11.7084 -48.1619 -102.614 36.1335 328.634 -83.9303 -90.7611 -16.7191 311.753 PRESSAVG: 441640 -61.0567 26.3837 -52.2308 2.22256 119.377 -55.1678 -136.345 21.2089 2.2193 GPRESSAVG: 441640 -68.1174 18.7195 -51.2747 0.625211 124.81 -39.4299 -135.339 22.7745 2.79267 TIMING: 441640 CPU: 1407.62, 0.00312916/step Wall: 1407.62, 0.00312915/step, 0.0507271 hours remaining, 239.578125 MB of memory in use. ENERGY: 441640 3981.6174 20688.7568 14608.5851 260.2310 -203228.7991 3036.7206 121.2803 0.0000 52123.0758 -108408.5321 299.5520 -160531.6079 -108038.8648 299.0162 182.5028 209.5595 765958.6157 20.1799 19.8283 PRESSURE: 441680 -530.447 -81.496 126.313 -44.8741 -132.871 -228.851 -47.1286 -148.191 -314.538 GPRESSURE: 441680 -556.328 -9.58728 178.245 -34.7675 -98.5479 -261.86 -69.8252 -159.803 -235.189 PRESSAVG: 441680 6.84787 -63.6524 138.016 -53.2172 82.1454 -38.5395 -12.9715 37.4403 29.9483 GPRESSAVG: 441680 1.74159 -60.4891 136.111 -58.3805 82.0289 -42.0128 -9.39281 23.7637 34.4711 TIMING: 441680 CPU: 1407.74, 0.00310717/step Wall: 1407.74, 0.00310717/step, 0.0503362 hours remaining, 239.578125 MB of memory in use. ENERGY: 441680 3992.8190 20671.2076 14588.7119 255.2109 -202778.3272 2715.2897 131.0814 0.0000 52038.5201 -108385.4865 299.0661 -160424.0067 -108015.9916 299.4291 -325.9523 -296.6882 765994.6504 39.6472 39.4139 PRESSURE: 441720 -222.373 -143.101 220.14 -58.3621 -236.684 -146.382 62.7928 -63.0061 41.6466 GPRESSURE: 441720 -203.009 -157.246 129.818 -99.4313 -190.556 -124.22 36.6827 -97.288 37.1304 PRESSAVG: 441720 -99.1564 -122.248 183.608 -55.6277 9.58563 -87.6408 16.9287 -16.4661 -46.9044 GPRESSAVG: 441720 -92.6165 -115.998 184.27 -58.1034 7.75934 -98.055 10.3881 -3.57494 -52.2963 TIMING: 441720 CPU: 1407.87, 0.00312054/step Wall: 1407.87, 0.00312054/step, 0.050518 hours remaining, 239.578125 MB of memory in use. ENERGY: 441720 3997.9421 20630.1981 14662.8118 243.9020 -202668.4892 2615.9076 130.0552 0.0000 51972.7092 -108414.9631 298.6879 -160387.6723 -108055.0167 298.7991 -139.1368 -118.8113 766191.9794 -45.4917 -45.7178 PRESSURE: 441760 -73.5294 -58.7247 112.809 -35.7229 -289.299 -235.933 58.73 -135.82 334.86 GPRESSURE: 441760 -14.0925 -38.4978 228.25 36.7898 -258.159 -269.643 41.0139 -88.8869 311.494 PRESSAVG: 441760 43.5885 -102.349 137.262 -41.8563 -31.3706 -176.125 34.5636 -73.2242 1.16171 GPRESSAVG: 441760 47.9577 -113.066 129.757 -45.9435 -35.5385 -171.2 38.2446 -69.3931 1.25344 TIMING: 441760 CPU: 1407.99, 0.00309955/step Wall: 1407.99, 0.00309955/step, 0.0501439 hours remaining, 239.578125 MB of memory in use. ENERGY: 441760 3978.0355 20743.0433 14645.8419 249.9120 -202998.2789 2868.9667 125.1035 0.0000 51908.1674 -108479.2086 298.3170 -160387.3760 -108133.5035 298.5496 -9.3226 13.0809 765513.2493 4.4599 4.5575 PRESSURE: 441800 -64.6276 136.276 -201.217 129.752 42.46 18.4989 -166.996 125.768 -311.588 GPRESSURE: 441800 -32.2634 118.267 -270.254 6.59581 80.6914 -10.4698 -159.422 5.48109 -293.89 PRESSAVG: 441800 -38.3063 -17.7737 -68.2811 -17.3546 48.6092 -156.073 -74.7515 -31.8802 -16.6328 GPRESSAVG: 441800 -39.3248 -11.7514 -56.5309 -10.023 47.4064 -153.372 -78.0777 -41.5503 -14.0619 TIMING: 441800 CPU: 1408.12, 0.00310972/step Wall: 1408.12, 0.00310972/step, 0.0502739 hours remaining, 239.578125 MB of memory in use. ENERGY: 441800 3937.7014 20521.3666 14604.7597 233.7310 -203539.4527 3435.0373 122.2816 0.0000 52160.6058 -108523.9692 299.7677 -160684.5750 -108159.3606 299.0974 -111.2518 -81.8205 764334.4897 -2.1100 -1.9934 PRESSURE: 441840 -324.102 -67.7101 -92.3761 -68.6404 127.847 -83.5478 37.8347 -98.3779 -336.065 GPRESSURE: 441840 -313.065 -141.116 -97.5899 -133.595 80.8743 26.7645 -88.7641 -90.6136 -223.346 PRESSAVG: 441840 42.6478 22.1213 -39.8597 19.331 -27.5107 -40.1098 34.782 -5.78482 24.9469 GPRESSAVG: 441840 36.1638 20.0647 -45.8467 13.6357 -25.0851 -36.4069 21.9429 7.42885 28.74 TIMING: 441840 CPU: 1408.24, 0.00310236/step Wall: 1408.24, 0.00310236/step, 0.0501204 hours remaining, 239.578125 MB of memory in use. ENERGY: 441840 3983.1245 20596.4641 14612.5788 241.3020 -202831.3758 2867.1458 119.7577 0.0000 51827.1294 -108583.8735 297.8512 -160411.0029 -108216.1092 298.7717 -177.4401 -151.8457 765121.5530 13.3614 13.2729 PRESSURE: 441880 152.975 -14.9955 -159.396 -5.85041 -107.366 -304.049 0.244489 -320.654 -224.119 GPRESSURE: 441880 203.371 19.9873 -156.532 27.9751 -68.9482 -345.689 3.65372 -345.949 -231.277 PRESSAVG: 441880 9.52043 -64.0695 -197.023 -57.6585 39.1874 -119.408 -31.3564 -147.066 -18.7476 GPRESSAVG: 441880 15.0134 -59.2541 -197.819 -50.481 37.3217 -121.21 -10.791 -156.555 -22.3331 TIMING: 441880 CPU: 1408.36, 0.00309742/step Wall: 1408.36, 0.00309741/step, 0.050006 hours remaining, 239.578125 MB of memory in use. ENERGY: 441880 3972.4259 20563.7884 14551.6693 238.6708 -203326.1298 3169.5733 116.4646 0.0000 52006.3968 -108707.1407 298.8815 -160713.5375 -108351.9867 299.0219 -59.5034 -32.2846 764798.9903 9.9867 10.0007 PRESSURE: 441920 -378.068 -83.86 -7.87814 -65.014 -47.2638 22.0956 124.225 -55.4773 -188.619 GPRESSURE: 441920 -341.94 -24.6309 -69.1897 -100.654 -59.5843 151.086 163.534 -104.271 -153.526 PRESSAVG: 441920 70.4903 -82.826 -59.7145 -67.3648 -27.0489 -38.5496 81.0102 -86.5092 13.4008 GPRESSAVG: 441920 65.1088 -82.0761 -59.2664 -68.2747 -23.6621 -48.8857 80.6421 -81.3151 15.0701 TIMING: 441920 CPU: 1408.49, 0.00312617/step Wall: 1408.49, 0.00312617/step, 0.0504355 hours remaining, 239.578125 MB of memory in use. ENERGY: 441920 3991.9789 20468.6818 14571.5504 243.8843 -202972.6367 2918.5538 110.6864 0.0000 51860.3204 -108806.9808 298.0420 -160667.3011 -108436.5225 298.7433 -204.6503 -185.0166 766282.8021 18.9474 18.8390 PRESSURE: 441960 70.7907 -212.642 -388.708 -175.766 52.6548 241.072 -347.454 160.793 34.9559 GPRESSURE: 441960 154.986 -200.198 -356.096 -194.648 126.458 189.169 -398.564 147.571 -4.20317 PRESSAVG: 441960 -31.8853 -57.611 -75.8758 -28.4389 -63.949 56.2822 6.86733 -25.9559 -56.8517 GPRESSAVG: 441960 -28.3465 -65.5432 -76.8942 -20.8984 -59.9558 65.7738 -1.1743 -33.1422 -63.3224 TIMING: 441960 CPU: 1408.61, 0.0031078/step Wall: 1408.61, 0.0031078/step, 0.0501046 hours remaining, 239.578125 MB of memory in use. ENERGY: 441960 3976.0081 20413.1184 14577.3195 248.3864 -203136.8968 3088.3693 115.5394 0.0000 51963.0180 -108755.1378 298.6322 -160718.1558 -108377.8816 297.9712 52.8005 92.4138 765907.8578 -50.8953 -50.5416 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 442000 WRITING COORDINATES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART COORDINATES PRESSURE: 442000 -96.6889 90.5487 138.358 110.166 199.891 37.6253 133.251 -29.8745 -139.935 GPRESSURE: 442000 -79.9899 101.372 108.509 69.4575 201.006 115.468 77.1899 110.935 -90.7061 PRESSAVG: 442000 -122.78 -33.9312 -94.3572 -10.5823 64.4505 59.8007 -71.1524 -5.78127 -39.1753 GPRESSAVG: 442000 -119.521 -29.2648 -94.7201 -26.2019 59.8314 53.6888 -71.4477 -2.95086 -39.279 TIMING: 442000 CPU: 1408.81, 0.00482125/step Wall: 1408.81, 0.00482124/step, 0.0776756 hours remaining, 239.703125 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: 442000 4055.3898 20417.6620 14526.4358 263.9839 -203118.5798 2987.4355 114.0067 0.0000 52059.2091 -108694.4569 299.1850 -160753.6660 -108332.6607 298.5156 -12.2443 10.1034 765136.7562 -32.5017 -32.9896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 442000 WRITING VELOCITIES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 442040 -420.736 144.717 -209.457 193.133 74.0965 191.232 -247.799 60.3843 291.074 GPRESSURE: 442040 -378.94 183.474 -95.2426 204.191 124.997 150.372 -293.899 47.7949 284.91 PRESSAVG: 442040 -119.864 57.0038 -24.2834 91.5012 105.022 13.991 -62.4103 -82.5067 111.452 GPRESSAVG: 442040 -120.739 59.7979 -19.39 96.5484 105.927 18.6567 -57.1868 -85.2869 111.73 TIMING: 442040 CPU: 1408.94, 0.00328793/step Wall: 1408.94, 0.00328793/step, 0.0529357 hours remaining, 239.703125 MB of memory in use. ENERGY: 442040 3925.5588 20579.7618 14503.1393 249.7661 -203209.4205 3174.9081 107.2902 0.0000 51931.3693 -108737.6270 298.4503 -160668.9963 -108372.2952 298.4299 -18.5219 10.3224 764087.7500 32.2036 32.3058 PRESSURE: 442080 129.059 -32.4997 328.704 1.47662 -270.599 60.9175 307.589 -61.9811 -337.379 GPRESSURE: 442080 171.452 -89.2425 197.428 32.2017 -246.318 94.0045 216.701 -80.7533 -341.432 PRESSAVG: 442080 17.3452 -73.3717 -43.2244 -32.6382 64.694 158.845 -67.7919 19.6344 -35.7741 GPRESSAVG: 442080 14.6296 -83.8902 -44.5219 -29.8256 65.6107 154.843 -74.5027 26.4503 -33.5576 TIMING: 442080 CPU: 1409.06, 0.00311102/step Wall: 1409.06, 0.00311103/step, 0.050053 hours remaining, 239.703125 MB of memory in use. ENERGY: 442080 3938.4132 20526.3240 14545.4368 268.2444 -203092.0769 2842.1928 119.3609 0.0000 52104.7768 -108747.3280 299.4469 -160852.1048 -108386.7285 298.7556 -159.6399 -138.7659 766322.1895 15.4217 15.5609 PRESSURE: 442120 -630.871 -200.276 -241.635 -192.802 -60.8823 -221.928 -246.811 -275.988 108.019 GPRESSURE: 442120 -580.873 -60.2406 -209.806 -242.412 -47.3163 -181.187 -131.491 -335.978 133.39 PRESSAVG: 442120 -137.246 -99.6239 126.583 -75.2932 54.2109 54.523 115.152 -22.7446 -43.3128 GPRESSAVG: 442120 -131.107 -89.0251 126.511 -73.1878 46.6464 63.4404 116.128 -29.3093 -40.9188 TIMING: 442120 CPU: 1409.19, 0.00311715/step Wall: 1409.19, 0.00311715/step, 0.0501169 hours remaining, 239.703125 MB of memory in use. ENERGY: 442120 4038.1067 20398.7209 14605.2624 254.7531 -203115.0043 2983.3334 114.0816 0.0000 51926.5865 -108794.1598 298.4228 -160720.7463 -108441.0083 298.3516 -194.5783 -164.9332 766588.1560 -42.1158 -41.7931 PRESSURE: 442160 -119.364 -83.871 142.509 -82.3559 -152.047 15.1825 149.561 20.2815 -366.662 GPRESSURE: 442160 -163.322 -49.4874 152.185 -96.9626 -103.672 -7.40173 122.16 29.1001 -286.032 PRESSAVG: 442160 -61.2887 -15.8823 66.9989 -18.3142 160.542 -26.7679 76.2139 -60.4956 -7.73251 GPRESSAVG: 442160 -66.231 -14.8656 64.5237 -23.5995 164.199 -39.203 87.0743 -70.2978 -6.62819 TIMING: 442160 CPU: 1409.31, 0.00307664/step Wall: 1409.31, 0.00307664/step, 0.0494314 hours remaining, 239.703125 MB of memory in use. ENERGY: 442160 4023.0754 20599.6086 14588.8251 248.8007 -203314.6459 2940.9157 120.1644 0.0000 52045.7192 -108747.5368 299.1075 -160793.2560 -108387.7873 298.8872 -212.6909 -184.3420 765553.9763 30.5069 30.4464 PRESSURE: 442200 -379.459 31.3566 -52.9387 5.07486 -173.807 233.797 -1.54902 240.868 -107.244 GPRESSURE: 442200 -332.282 84.0585 26.3249 43.6097 -193.451 175.013 26.0446 248.406 -46.5398 PRESSAVG: 442200 -94.2256 -28.5337 19.7093 -30.8924 59.0502 -34.0272 39.1846 -16.9655 -40.0717 GPRESSAVG: 442200 -88.8891 -33.8929 23.3229 -22.3379 52.7323 -23.7263 33.2552 0.993372 -38.856 TIMING: 442200 CPU: 1409.43, 0.00308437/step Wall: 1409.43, 0.00308437/step, 0.0495212 hours remaining, 239.703125 MB of memory in use. ENERGY: 442200 3954.1436 20490.9681 14595.1695 251.7856 -203207.6961 2878.2967 127.5215 0.0000 52050.8336 -108858.9774 299.1369 -160909.8110 -108489.1092 298.8725 -220.1701 -190.7575 765499.6933 -25.0823 -25.0042 PRESSURE: 442240 32.3199 274.185 103.792 199.988 163.94 -154.797 168.126 -133.587 110.067 GPRESSURE: 442240 97.3595 285.23 77.8889 127.372 174.785 -200.716 74.9907 -92.3556 99.7401 PRESSAVG: 442240 -67.48 -16.8279 -14.901 -66.9596 87.582 42.0707 47.7408 51.6156 26.876 GPRESSAVG: 442240 -76.4474 -10.8355 -20.0423 -77.7877 100.568 34.7058 58.9898 37.5174 22.9077 TIMING: 442240 CPU: 1409.56, 0.00308927/step Wall: 1409.56, 0.00308927/step, 0.0495656 hours remaining, 239.703125 MB of memory in use. ENERGY: 442240 3994.0214 20502.4759 14571.2379 241.3486 -203339.3438 3216.4761 128.9505 0.0000 51782.0200 -108902.8136 297.5920 -160684.8336 -108538.6928 298.3608 102.1090 123.9616 765084.5694 15.6593 15.6761 PRESSURE: 442280 -50.8203 -56.3229 -17.2574 -143.596 51.6884 67.1733 16.6951 81.0318 12.4637 GPRESSURE: 442280 14.8689 -78.7382 23.4898 -147.791 59.2074 101.137 25.0926 119.793 23.8221 PRESSAVG: 442280 -34.4015 61.1142 -24.9007 -22.7671 24.015 41.4817 17.0178 77.3088 69.921 GPRESSAVG: 442280 -30.5523 47.1621 -10.1316 -8.43829 23.4325 48.6232 -9.61816 85.0982 67.792 TIMING: 442280 CPU: 1409.68, 0.00308308/step Wall: 1409.68, 0.00308308/step, 0.049432 hours remaining, 239.703125 MB of memory in use. ENERGY: 442280 3958.0031 20587.5548 14570.9169 243.6678 -203572.3027 3186.6853 117.3896 0.0000 51975.9036 -108932.1815 298.7062 -160908.0851 -108572.8027 298.7526 4.4440 32.6328 764586.4896 19.8448 20.2241 PRESSURE: 442320 -43.6976 -175.408 13.9904 -226.039 192.829 -278.077 26.451 -294.079 -148.805 GPRESSURE: 442320 -33.3388 -188.191 -19.0324 -183.48 159.723 -351.309 85.4011 -264.264 -46.1428 PRESSAVG: 442320 14.2764 -9.51573 -38.9623 -80.6056 98.3663 -83.4944 -3.05533 -89.9611 -68.9122 GPRESSAVG: 442320 21.8843 -3.66939 -50.0551 -87.0883 90.3933 -82.9531 14.0794 -85.3679 -69.8762 TIMING: 442320 CPU: 1409.8, 0.00309965/step Wall: 1409.8, 0.00309965/step, 0.0496633 hours remaining, 239.703125 MB of memory in use. ENERGY: 442320 3941.7593 20572.2396 14579.3276 242.0692 -203339.5945 3125.2794 111.6795 0.0000 51963.8445 -108803.3954 298.6369 -160767.2399 -108445.5604 298.6944 0.1090 26.7472 763502.0478 14.5768 14.1338 PRESSURE: 442360 -253.724 232.38 57.5655 214.388 -361.614 21.0261 -7.67083 19.7878 -9.05771 GPRESSURE: 442360 -176.75 234.707 94.0082 274.508 -324.61 118.383 -72.082 -92.7187 -35.3187 PRESSAVG: 442360 -29.0806 -54.4719 147.281 -91.9571 -90.5093 14.1042 112.858 -12.7199 39.2789 GPRESSAVG: 442360 -40.0358 -48.9872 145.526 -90.4601 -80.0624 6.52998 112.879 -11.4262 40.3818 TIMING: 442360 CPU: 1409.93, 0.00309042/step Wall: 1409.93, 0.00309042/step, 0.0494811 hours remaining, 239.703125 MB of memory in use. ENERGY: 442360 3940.5921 20433.3069 14656.9970 225.9470 -203018.5687 2591.6641 121.5265 0.0000 52141.4341 -108907.1011 299.6575 -161048.5352 -108539.5414 298.4254 -208.1319 -178.8929 764142.2169 -26.7703 -26.5721 PRESSURE: 442400 -144.513 234.638 -89.9528 221.404 -314.303 -193.469 -182.4 -136.378 -269.868 GPRESSURE: 442400 -61.5891 181.021 -119.583 153.449 -358.011 -241.589 -130.837 -126.702 -264.828 PRESSAVG: 442400 52.1793 19.8591 -28.7344 9.09267 -113.005 -80.8387 -107.851 -42.9174 -18.5036 GPRESSAVG: 442400 59.1556 15.402 -32.2227 7.3739 -121.983 -74.5333 -100.095 -48.255 -17.5734 TIMING: 442400 CPU: 1410.05, 0.00310327/step Wall: 1410.05, 0.00310327/step, 0.0496523 hours remaining, 239.703125 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: 442400 4004.1636 20553.8334 14576.5496 238.8693 -202889.5911 2731.2934 119.5529 0.0000 51763.4617 -108901.8671 297.4853 -160665.3288 -108540.7639 298.2648 -242.8945 -228.1426 764702.3580 -26.4431 -26.8002 PRESSURE: 442440 175.024 237.51 122.221 236.324 -209.693 -89.6527 33.9955 -17.4712 216.32 GPRESSURE: 442440 187.03 212.751 147.873 239.619 -55.0904 -50.8638 34.6187 32.3015 135.251 PRESSAVG: 442440 96.1182 8.73923 66.1296 1.14962 -55.605 -183.338 -17.5482 -111.614 -17.0423 GPRESSAVG: 442440 92.2783 13.4133 74.2645 6.00394 -48.8918 -188.391 -29.4619 -104.12 -21.3136 TIMING: 442440 CPU: 1410.18, 0.00308633/step Wall: 1410.18, 0.00308633/step, 0.0493471 hours remaining, 239.703125 MB of memory in use. ENERGY: 442440 3979.9523 20505.1950 14570.2647 246.4035 -203510.0749 3315.7303 105.5184 0.0000 51922.9436 -108864.0671 298.4019 -160787.0107 -108508.7039 298.2529 60.5505 89.0635 764266.6986 7.8236 7.3577 PRESSURE: 442480 -159.616 82.8654 -108.536 90.7419 55.8501 -39.4801 -242.423 14.494 -482.75 GPRESSURE: 442480 -81.6547 113.333 -174.593 7.32439 1.50618 -13.2259 -303.468 70.4349 -429.082 PRESSAVG: 442480 91.0138 -10.9866 74.6847 1.97558 -15.8516 -83.1964 -36.8983 -21.9936 -14.5036 GPRESSAVG: 442480 91.7247 -9.92043 71.3466 -2.5246 -22.6672 -81.1211 -25.0516 -33.463 -5.88484 TIMING: 442480 CPU: 1410.3, 0.00308054/step Wall: 1410.3, 0.00308054/step, 0.0492201 hours remaining, 239.703125 MB of memory in use. ENERGY: 442480 3932.3358 20415.1207 14570.0115 243.9411 -203455.5393 3234.6873 115.4446 0.0000 52112.6397 -108831.3585 299.4921 -160943.9982 -108462.6697 299.1516 -195.5052 -169.7436 765532.0197 20.2195 21.0576 PRESSURE: 442520 221.84 -279.528 108.194 -283.708 -36.3801 -136.04 7.58748 -139.691 112.677 GPRESSURE: 442520 169.971 -220.455 176.335 -265.669 52.8327 -211.34 94.1561 -130.872 141.161 PRESSAVG: 442520 -125.82 -66.1493 26.5528 -68.2045 147.351 -155.888 -95.999 -123.733 74.2914 GPRESSAVG: 442520 -126.222 -58.6889 19.7799 -69.8318 152.921 -154.097 -98.0481 -117.021 68.2359 TIMING: 442520 CPU: 1410.42, 0.00309703/step Wall: 1410.42, 0.00309703/step, 0.0494492 hours remaining, 239.703125 MB of memory in use. ENERGY: 442520 4007.3099 20534.6716 14555.7126 243.5177 -203666.0310 3463.7391 117.6993 0.0000 52099.8302 -108643.5505 299.4184 -160743.3807 -108288.9045 299.5590 99.3789 121.3217 765819.5560 31.9408 31.6449 PRESSURE: 442560 201.284 -246.033 127.941 -289.348 241.837 -130.442 94.1487 -192 73.8709 GPRESSURE: 442560 221.72 -320.214 48.4578 -138.39 264.545 -135.725 99.9052 -26.0932 118.339 PRESSAVG: 442560 -80.7586 14.1375 127.259 -15.0331 -69.783 -55.5763 63.6565 -102.724 1.20815 GPRESSAVG: 442560 -85.6355 2.98375 129.258 -19.7575 -70.0463 -59.5192 48.1588 -104.409 6.84246 TIMING: 442560 CPU: 1410.55, 0.00309223/step Wall: 1410.55, 0.00309223/step, 0.0493383 hours remaining, 239.703125 MB of memory in use. ENERGY: 442560 4009.5935 20461.7646 14543.7331 225.3113 -203514.8849 3390.0613 119.4446 0.0000 52094.9664 -108670.0100 299.3905 -160764.9765 -108297.5054 299.9949 172.3308 201.5346 766633.7573 -49.7778 -49.6131 PRESSURE: 442600 321.202 30.0959 37.3653 -20.254 356.06 92.2705 40.9275 12.8186 443.643 GPRESSURE: 442600 319.567 -19.1965 129.576 -12.9336 439.643 27.0251 -33.8542 -15.6206 441.629 PRESSAVG: 442600 -79.7491 -70.8026 -38.1963 -120.504 143.611 -20.8045 -46.7893 -89.165 -12.7473 GPRESSAVG: 442600 -72.1499 -79.8737 -25.9473 -108.388 140.218 -14.0988 -46.9649 -98.109 -18.4675 TIMING: 442600 CPU: 1410.67, 0.00307851/step Wall: 1410.67, 0.00307852/step, 0.0490853 hours remaining, 239.703125 MB of memory in use. ENERGY: 442600 4016.4070 20542.1025 14576.8044 254.2114 -203638.3026 3316.9542 116.6826 0.0000 52109.2538 -108705.8867 299.4726 -160815.1404 -108343.0296 299.6226 373.6351 400.2796 763800.5387 17.0382 16.5336 PRESSURE: 442640 160.571 -6.9863 -376.699 22.5405 392.093 6.26874 -371.502 -12.4768 -13.6875 GPRESSURE: 442640 184.147 40.5975 -284.966 104.058 400.968 -17.8018 -339.737 -78.0928 21.4428 PRESSAVG: 442640 -91.4475 60.7383 -12.4181 52.0899 50.2006 -36.7315 -9.0418 -95.2681 -7.65096 GPRESSAVG: 442640 -94.6352 76.3897 -15.4199 35.2921 55.6454 -39.5805 4.00209 -88.0056 -8.12546 TIMING: 442640 CPU: 1410.79, 0.00309183/step Wall: 1410.79, 0.00309183/step, 0.0492631 hours remaining, 239.703125 MB of memory in use. ENERGY: 442640 3974.9977 20560.9370 14582.5110 254.4768 -203546.5006 3181.5355 105.9326 0.0000 52181.8801 -108704.2299 299.8900 -160886.1100 -108340.6388 299.4842 179.6589 202.1859 764710.2845 -16.2993 -15.7051 PRESSURE: 442680 -174.121 -229.612 13.5015 -187.398 -420.289 31.0435 12.4694 26.2901 -99.6817 GPRESSURE: 442680 -184.759 -210.357 54.9845 -258.99 -321.51 0.314504 -51.6189 -38.6244 -89.5383 PRESSAVG: 442680 -100.358 -51.8927 -74.6375 -8.09237 22.1536 5.36903 -68.0397 2.6407 27.9366 GPRESSAVG: 442680 -97.4805 -63.0558 -80.1186 4.48857 24.5133 11.6414 -75.62 0.742888 24.7871 TIMING: 442680 CPU: 1410.92, 0.00309546/step Wall: 1410.92, 0.00309546/step, 0.0492867 hours remaining, 239.703125 MB of memory in use. ENERGY: 442680 3998.0998 20427.0111 14626.3428 242.6264 -203240.4483 3064.0624 126.0807 0.0000 52080.5969 -108675.6282 299.3079 -160756.2251 -108307.2168 299.4546 -231.3639 -198.6022 766677.9767 -16.7560 -16.0600 PRESSURE: 442720 -248.633 -473.527 153.732 -447.238 -106.119 -128.09 129.473 -193.879 -407.602 GPRESSURE: 442720 -173.331 -282.94 232.289 -521.551 -93.1611 0.842726 49.2658 -220.474 -425.656 PRESSAVG: 442720 -54.8864 -82.5488 16.9781 -48.7934 49.3813 1.64525 -8.90563 -35.1668 -86.2326 GPRESSAVG: 442720 -50.5193 -80.4499 28.1931 -47.5005 41.2081 -7.30381 -20.5592 -28.1052 -83.0294 TIMING: 442720 CPU: 1411.04, 0.00308758/step Wall: 1411.04, 0.00308758/step, 0.0491268 hours remaining, 239.703125 MB of memory in use. ENERGY: 442720 4054.3428 20608.6210 14526.9255 267.9505 -202995.8972 2711.4002 125.5853 0.0000 52090.3755 -108610.6963 299.3641 -160701.0718 -108245.0035 299.7020 -254.1182 -230.7161 765298.2130 -30.5792 -30.7802 PRESSURE: 442760 -310.53 130.518 -144.366 129.049 -8.81877 198.91 -168.256 154.212 -459.014 GPRESSURE: 442760 -308.139 45.8564 -86.9103 177.448 -39.2826 193.776 -113.761 20.6301 -347.528 PRESSAVG: 442760 -2.59496 -43.4771 106.854 -33.6398 43.0751 -6.329 83.12 -74.8872 50.3812 GPRESSAVG: 442760 -11.1788 -36.1149 104.76 -40.8049 50.3454 -3.3635 87.7057 -78.4096 52.3177 TIMING: 442760 CPU: 1411.16, 0.00307145/step Wall: 1411.16, 0.00307145/step, 0.0488361 hours remaining, 239.703125 MB of memory in use. ENERGY: 442760 4037.9880 20536.3969 14572.6270 239.9724 -203146.0476 2886.0481 121.4884 0.0000 52169.0774 -108582.4494 299.8164 -160751.5268 -108222.6833 299.5673 -259.4541 -231.6497 764676.7699 30.2871 30.4948 PRESSURE: 442800 -253.07 -100.229 72.9057 -81.5861 -203.385 -132.202 72.2739 -124.767 -207.345 GPRESSURE: 442800 -169.845 -85.4491 65.1146 93.7819 -144.587 -103.32 86.0624 -94.1986 -269.379 PRESSAVG: 442800 -98.351 -40.1683 1.94664 -25.6891 69.4022 -35.349 -8.29229 -57.4524 -25.4545 GPRESSAVG: 442800 -90.5726 -48.9633 -7.1349 -25.5083 62.7657 -32.5844 -12.0182 -63.8482 -26.531 TIMING: 442800 CPU: 1411.29, 0.0030858/step Wall: 1411.29, 0.0030858/step, 0.0490299 hours remaining, 239.703125 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: 442800 4036.9360 20508.4641 14576.5006 243.2897 -202882.2177 2569.1700 117.5755 0.0000 52112.2450 -108718.0368 299.4898 -160830.2819 -108350.8979 299.0828 -221.2666 -194.6034 765036.0211 -18.1344 -18.1126 PRESSURE: 442840 188.065 -205.164 -41.1519 -188.984 249.146 26.9353 4.92816 67.6631 63.8097 GPRESSURE: 442840 171.67 -141.278 23.9596 -213.035 297.262 36.8286 28.1586 82.241 119.449 PRESSAVG: 442840 111.479 -112.376 -62.1937 -101.452 44.7629 -147.53 -38.5193 -132.689 67.691 GPRESSAVG: 442840 104.686 -114.022 -62.853 -89.1477 52.0965 -139.51 -25.7413 -128.483 67.6686 TIMING: 442840 CPU: 1411.41, 0.00308271/step Wall: 1411.41, 0.00308271/step, 0.0489465 hours remaining, 239.703125 MB of memory in use. ENERGY: 442840 3923.5891 20690.1033 14604.2737 256.5560 -203465.2433 3187.7341 127.4323 0.0000 52016.8597 -108658.6952 298.9416 -160675.5549 -108294.0600 299.3803 167.0071 196.1271 763835.0295 74.6443 74.8171 PRESSURE: 442880 129.619 -203.45 -105.423 -187.851 -43.2361 11.7611 -13.2254 19.8757 160.8 GPRESSURE: 442880 245.231 -49.0462 -80.3019 -140.788 -10.8918 -17.7608 24.8431 28.3331 101.821 PRESSAVG: 442880 -95.6653 80.0221 -144.376 98.8645 80.8523 -84.5976 -80.7093 -53.9338 -0.390735 GPRESSAVG: 442880 -92.7254 85.3732 -141.928 85.2016 78.3568 -95.5569 -81.1271 -55.634 -3.20955 TIMING: 442880 CPU: 1411.53, 0.00311752/step Wall: 1411.53, 0.00311752/step, 0.0494647 hours remaining, 239.703125 MB of memory in use. ENERGY: 442880 3984.8404 20484.5080 14653.2908 251.3482 -203155.4979 2890.6101 116.3162 0.0000 52111.5437 -108663.0404 299.4858 -160774.5842 -108305.3498 299.8259 82.3943 112.0534 763716.2994 -5.0679 -5.8594 PRESSURE: 442920 -297.216 182.426 -208.271 186.274 -183.399 114.968 -144.082 86.7405 -593.967 GPRESSURE: 442920 -297.114 139.049 -233.411 132.96 -129.102 121.086 -7.85755 78.2735 -559.623 PRESSAVG: 442920 -42.8884 -53.4857 -40.9815 -40.9357 8.03855 23.1618 45.3156 4.70244 -29.0983 GPRESSAVG: 442920 -44.3534 -55.7266 -40.3966 -48.2146 8.26044 23.5475 46.4339 5.14864 -26.0074 TIMING: 442920 CPU: 1411.66, 0.00311877/step Wall: 1411.66, 0.00311877/step, 0.0494498 hours remaining, 239.703125 MB of memory in use. ENERGY: 442920 4052.5567 20535.4882 14586.4216 241.2998 -203078.6665 2923.6213 112.7995 0.0000 51775.2018 -108851.2775 297.5528 -160626.4793 -108490.2893 298.9089 -358.1943 -328.6129 764046.6675 -21.3160 -20.7001 PRESSURE: 442960 -525.486 -180.602 38.3721 -200.739 4.57178 103.919 55.8163 12.8676 -42.0402 GPRESSURE: 442960 -483.519 -181.13 52.554 -126.971 53.9894 117.911 20.1285 132.227 -53.0568 PRESSAVG: 442960 -160.817 -47.8981 -91.699 -51.2754 227.13 21.9205 -47.5448 -28.2047 12.2257 GPRESSAVG: 442960 -160.188 -43.6661 -82.99 -32.0485 226.582 19.7326 -50.8321 -22.1723 10.6547 TIMING: 442960 CPU: 1411.78, 0.00313245/step Wall: 1411.78, 0.00313245/step, 0.0496319 hours remaining, 239.703125 MB of memory in use. ENERGY: 442960 4058.7921 20425.0823 14665.4651 240.3685 -202983.5833 2859.4737 122.9857 0.0000 51711.9777 -108899.4382 297.1894 -160611.4159 -108534.6709 298.1983 -187.6516 -160.8622 764024.5190 26.1795 25.6829 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 443000 WRITING COORDINATES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 443000 218.726 248.461 -74.5664 185.448 192.724 45.7079 -128.653 -66.6435 -15.5769 GPRESSURE: 443000 287.92 237.531 -147.871 12.3494 164.29 56.6876 -45.5486 -14.9948 28.3941 PRESSAVG: 443000 -50.4661 8.63822 40.7948 -36.9208 71.4348 102.671 8.65059 -1.25187 -46.9153 GPRESSAVG: 443000 -49.6771 2.14146 30.696 -52.2891 69.2724 104.265 13.5332 -9.94066 -43.9551 TIMING: 443000 CPU: 1411.97, 0.00473582/step Wall: 1411.97, 0.00473582/step, 0.0749838 hours remaining, 239.703125 MB of memory in use. ENERGY: 443000 4011.9772 20529.4033 14580.2094 246.7858 -203389.2081 3085.5274 115.6028 0.0000 51907.3420 -108912.3602 298.3122 -160819.7022 -108545.3308 297.7593 131.9577 160.2012 763577.5312 -8.6489 -8.1199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 443000 PRESSURE: 443040 -195.66 14.2108 -133.503 -46.3983 215.675 122.144 -187.767 66.8808 -99.4927 GPRESSURE: 443040 -145.922 84.9561 -112.653 -147.24 224.117 165.776 -127.43 -37.0266 -77.3564 PRESSAVG: 443040 -53.8383 26.8865 -45.998 -36.5178 143.27 77.1301 -92.3136 -19.2201 -23.2911 GPRESSAVG: 443040 -49.2424 29.5511 -44.5559 -31.0497 137.393 71.7215 -108.708 -21.5968 -24.3572 TIMING: 443040 CPU: 1412.1, 0.00317813/step Wall: 1412.1, 0.00317813/step, 0.0502851 hours remaining, 239.703125 MB of memory in use. ENERGY: 443040 3989.5387 20666.9749 14648.2030 261.2985 -203161.1125 2962.9947 112.8450 0.0000 51623.9592 -108895.2984 296.6836 -160519.2576 -108528.5697 298.4667 -26.4925 0.2794 763796.3142 22.0468 21.2645 PRESSURE: 443080 -230.524 -265.938 1.47065 -337.691 -245.636 243.925 -62.7634 271.68 -79.1408 GPRESSURE: 443080 -154.398 -19.7931 47.7365 -234.244 -207.342 244.256 -8.47732 352.31 -110.052 PRESSAVG: 443080 -36.758 -19.3628 -23.7361 -88.1448 -53.3883 155.591 -87.1273 147.686 -24.8894 GPRESSAVG: 443080 -39.2629 -18.8624 -25.5956 -82.7913 -47.4527 156.825 -74.3443 156.083 -28.2495 TIMING: 443080 CPU: 1412.23, 0.00310779/step Wall: 1412.23, 0.00310779/step, 0.0491376 hours remaining, 239.703125 MB of memory in use. ENERGY: 443080 4023.0137 20534.5040 14611.1027 245.3869 -202926.8083 2938.6059 124.8131 0.0000 51605.4334 -108843.9486 296.5771 -160449.3820 -108485.4422 298.0990 -185.1001 -157.2641 765447.1036 -38.3452 -38.3217 PRESSURE: 443120 375.136 -4.69223 -120.136 -56.9583 212.197 133.071 -172.048 262.972 134.605 GPRESSURE: 443120 393.38 -152.465 -45.4408 -42.7273 319.365 138.001 -179.185 229.693 81.2321 PRESSAVG: 443120 46.5605 -60.1779 58.3444 -113.436 80.2004 78.6534 -8.23122 152.25 40.8888 GPRESSAVG: 443120 43.5231 -56.6093 63.2763 -114.671 81.1022 77.0596 -11.238 157.24 42.266 TIMING: 443120 CPU: 1412.35, 0.00311415/step Wall: 1412.35, 0.00311415/step, 0.0492036 hours remaining, 239.703125 MB of memory in use. ENERGY: 443120 3988.5206 20568.5108 14647.4270 243.9801 -203342.8092 3098.9770 117.1151 0.0000 51873.2187 -108805.0600 298.1161 -160678.2786 -108443.1227 298.3515 240.6459 264.6588 765015.4355 55.8832 55.6304 PRESSURE: 443160 -93.8301 6.17433 -48.9902 -12.128 324.882 -103.995 -47.5516 36.974 -91.5486 GPRESSURE: 443160 16.8722 2.48257 -89.2792 -91.214 307.448 -111.691 -43.9817 99.7491 -112.789 PRESSAVG: 443160 -16.4884 -12.3955 -60.3227 -58.2515 36.4171 0.26243 -73.5419 141.097 -46.8951 GPRESSAVG: 443160 -14.2144 -18.1343 -66.444 -64.1942 31.0349 8.26364 -65.6781 132.275 -43.5236 TIMING: 443160 CPU: 1412.47, 0.00312226/step Wall: 1412.47, 0.00312226/step, 0.049297 hours remaining, 239.703125 MB of memory in use. ENERGY: 443160 4009.2549 20565.8365 14539.8649 240.0653 -203354.9638 3316.0560 114.5837 0.0000 51800.4262 -108768.8764 297.6978 -160569.3026 -108418.8979 297.9303 46.5010 70.5105 764564.1822 -8.9888 -8.9011 PRESSURE: 443200 164.709 -80.2586 111.501 -72.4302 197.072 253.862 177.793 265.645 254.907 GPRESSURE: 443200 205.313 -67.7115 52.0355 -3.78411 288.499 316.075 223.031 126.247 200.32 PRESSAVG: 443200 36.557 -78.002 -110.219 -78.249 67.9167 -47.2002 -76.8827 50.001 -32.3218 GPRESSAVG: 443200 37.157 -68.4222 -104.374 -65.7278 66.9177 -52.7814 -87.8328 47.7983 -32.106 TIMING: 443200 CPU: 1412.6, 0.00311378/step Wall: 1412.6, 0.00311378/step, 0.0491285 hours remaining, 239.703125 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: 443200 3956.1633 20508.4384 14595.5314 268.4327 -202925.3856 3096.6033 112.0497 0.0000 51741.3299 -108646.8369 297.3581 -160388.1668 -108290.8022 298.4806 205.5626 231.3774 765358.7656 24.0506 23.9896 PRESSURE: 443240 187.687 -56.5762 -176.33 -95.5483 146.705 -87.7797 -73.4228 -246.62 -370.777 GPRESSURE: 443240 203.512 -52.2315 -100.84 -33.563 191.342 -25.2333 -28.2456 -276.661 -354.458 PRESSAVG: 443240 1.70948 68.6711 5.76819 51.4322 -38.9457 -21.1236 90.6583 -120.438 83.0592 GPRESSAVG: 443240 -0.070807 58.534 5.16289 45.9771 -35.2322 -16.6417 103.045 -119.981 82.1404 TIMING: 443240 CPU: 1412.72, 0.00310011/step Wall: 1412.72, 0.00310011/step, 0.0488785 hours remaining, 239.703125 MB of memory in use. ENERGY: 443240 4011.7781 20559.7804 14573.8223 252.1290 -203111.9483 2987.6935 123.2303 0.0000 51977.1688 -108626.3458 298.7135 -160603.5146 -108269.2155 298.3458 -12.1283 13.4653 765249.8928 15.2743 15.6125 PRESSURE: 443280 -84.7915 -40.243 -167.633 -87.5118 124.35 -137.336 -70.963 -351.546 412.225 GPRESSURE: 443280 -143.848 -23.4926 -214.375 -194.656 248.661 -248.423 -125.591 -234.323 411.978 PRESSAVG: 443280 -82.3038 3.54867 -70.0374 -45.4243 122.792 148.45 44.9515 -49.2509 27.0477 GPRESSAVG: 443280 -76.1833 4.94646 -67.28 -46.5835 121.47 152.819 29.1251 -47.2434 20.1799 TIMING: 443280 CPU: 1412.85, 0.00312659/step Wall: 1412.85, 0.00312658/step, 0.0492611 hours remaining, 239.703125 MB of memory in use. ENERGY: 443280 3988.2102 20617.6134 14548.3952 266.0009 -203578.3108 3261.3763 122.3598 0.0000 51977.6367 -108796.7183 298.7162 -160774.3550 -108447.9721 299.1457 150.5942 172.2637 764828.5516 22.5119 21.8223 PRESSURE: 443320 -329.728 -131.051 -113.462 -149.241 133.137 113.081 -73.1999 24.9899 -469.891 GPRESSURE: 443320 -197.368 -172.353 -135.148 -227.294 39.2933 193 -105.63 -111.646 -440.544 PRESSAVG: 443320 -37.3232 -16.2356 -107.52 -39.2579 78.0673 61.5602 -39.9687 -91.6343 -14.7403 GPRESSAVG: 443320 -43.4577 -11.4905 -105.731 -54.4824 78.8512 57.9484 -43.5791 -91.6305 -9.6414 TIMING: 443320 CPU: 1412.97, 0.00310649/step Wall: 1412.97, 0.0031065/step, 0.0489101 hours remaining, 239.703125 MB of memory in use. ENERGY: 443320 4037.4910 20602.0392 14574.5684 244.1409 -203318.6164 3046.6621 115.7138 0.0000 51790.1141 -108907.8870 297.6385 -160698.0011 -108542.7458 298.3910 -222.1609 -199.5395 765930.0608 8.6679 8.5840 PRESSURE: 443360 146.748 -109.298 207.624 -107.234 -98.5477 -231.615 198.288 -227.786 -261.535 GPRESSURE: 443360 69.2228 42.9737 265.32 -175.454 24.4144 -203.603 94.5705 -177.853 -231.305 PRESSAVG: 443360 8.08601 -46.0846 -43.3148 -63.8297 47.5257 -86.8872 -27.1822 -115.742 -31.2037 GPRESSAVG: 443360 7.37103 -43.5168 -49.7608 -53.5239 46.6349 -93.1348 -11.3244 -114.962 -29.0532 TIMING: 443360 CPU: 1413.1, 0.00312712/step Wall: 1413.1, 0.00312712/step, 0.0492 hours remaining, 239.703125 MB of memory in use. ENERGY: 443360 3964.4058 20513.7651 14558.6477 258.9241 -203458.2651 3257.1487 119.7978 0.0000 51862.4430 -108923.1328 298.0542 -160785.5758 -108557.9255 298.7004 -71.1118 -45.8893 765237.5657 8.1360 8.3176 PRESSURE: 443400 -399.557 -188.711 81.7566 -178.558 329.44 -187.329 57.6581 -143.655 285.678 GPRESSURE: 443400 -187.89 -254.446 66.7056 -162.483 234.148 -108.025 123.464 -128.516 236.791 PRESSAVG: 443400 -120.136 -55.7147 76.7979 -50.4053 145.987 18.8983 52.9369 36.2035 -1.70685 GPRESSAVG: 443400 -113.553 -64.4958 69.9083 -43.7266 144.296 22.0725 55.7412 37.0547 -5.19333 TIMING: 443400 CPU: 1413.22, 0.00311466/step Wall: 1413.22, 0.00311466/step, 0.0489693 hours remaining, 239.703125 MB of memory in use. ENERGY: 443400 3994.8745 20442.4821 14665.8052 242.5070 -203102.4507 2859.9566 120.4239 0.0000 51886.7450 -108889.6564 298.1938 -160776.4014 -108529.2938 297.7880 71.8538 94.3496 765809.2082 8.0480 8.5164 PRESSURE: 443440 288.641 -273.151 -104.984 -284.911 -253.085 109.865 -111.904 203.398 -233.24 GPRESSURE: 443440 165.443 -176.215 18.0333 -103.433 -171.955 72.7713 -155.702 165.751 -128.518 PRESSAVG: 443440 -1.28813 -124.574 6.45981 -127.752 -29.8017 73.9688 -9.59326 130.575 53.2684 GPRESSAVG: 443440 -8.58791 -112.303 13.8922 -132.038 -23.2323 78.3495 -12.8379 130.255 53.9046 TIMING: 443440 CPU: 1413.35, 0.00308909/step Wall: 1413.35, 0.00308909/step, 0.0485331 hours remaining, 239.703125 MB of memory in use. ENERGY: 443440 4042.1833 20537.3309 14539.4994 264.4004 -203207.0825 3225.6893 110.6151 0.0000 51670.1780 -108817.1862 296.9492 -160487.3642 -108464.8206 297.7902 -65.8947 -45.0100 764384.5580 7.3929 7.3615 PRESSURE: 443480 -575.926 37.5964 106.182 56.8695 -371.354 41.3178 41.3282 147.573 -280.27 GPRESSURE: 443480 -399.531 -109.785 135.992 -34.11 -418.136 -45.8481 -43.9629 177.952 -345.171 PRESSAVG: 443480 -9.54809 -60.7469 -5.90232 -56.3769 6.33757 -69.2629 -32.4968 46.1831 -48.6998 GPRESSAVG: 443480 -8.78068 -71.3483 -9.16438 -58.2092 0.741064 -71.3672 -37.9749 48.9153 -43.259 TIMING: 443480 CPU: 1413.47, 0.00311003/step Wall: 1413.47, 0.00311003/step, 0.0488275 hours remaining, 239.703125 MB of memory in use. ENERGY: 443480 4037.8926 20599.8316 14560.4894 255.8707 -202736.2510 2478.9604 122.5273 0.0000 51882.7870 -108797.8920 298.1711 -160680.6790 -108437.2228 297.4992 -409.1836 -387.6126 765579.6979 -17.3034 -17.0995 PRESSURE: 443520 -196.044 -31.2002 162.328 -37.5095 77.2506 -353.314 96.6712 -281.835 -229.459 GPRESSURE: 443520 -267.563 4.5574 218.413 43.3018 155.686 -211.24 232.866 -340.183 -156.331 PRESSAVG: 443520 -120.526 -4.19044 5.76218 7.25447 99.7501 -79.8949 -72.688 14.1504 -54.6914 GPRESSAVG: 443520 -117.194 1.42378 13.9677 6.15634 103.423 -87.6303 -65.6763 16.8577 -60.327 TIMING: 443520 CPU: 1413.6, 0.00314376/step Wall: 1413.6, 0.00314376/step, 0.0493221 hours remaining, 239.703125 MB of memory in use. ENERGY: 443520 4052.8108 20424.1726 14565.2022 265.3258 -202991.1219 3068.1347 117.8622 0.0000 51716.8238 -108780.7897 297.2173 -160497.6136 -108429.2216 298.1940 -116.0843 -89.4024 765562.2754 -25.1558 -24.6994 PRESSURE: 443560 -135.011 -54.0275 107.541 -120.961 56.541 41.4972 91.186 71.8736 16.9946 GPRESSURE: 443560 4.35856 -5.00576 68.1553 -100.647 -6.2068 -2.04158 70.8362 -85.7666 -1.11682 PRESSAVG: 443560 -118.431 -23.5594 39.8397 -60.5506 184.327 -103.695 5.66007 -55.7908 65.6297 GPRESSAVG: 443560 -116.027 -25.0555 32.1186 -60.8315 173.997 -89.1025 1.74935 -72.2968 73.5816 TIMING: 443560 CPU: 1413.72, 0.00311998/step Wall: 1413.72, 0.00311998/step, 0.0489143 hours remaining, 239.703125 MB of memory in use. ENERGY: 443560 4082.0835 20445.2015 14673.7630 250.0230 -202865.4567 2886.6901 114.7213 0.0000 51714.3544 -108698.6200 297.2031 -160412.9743 -108331.6811 298.3155 -20.4917 -0.9883 766231.0657 43.8420 43.8506 PRESSURE: 443600 -71.1178 -171.377 56.036 -252.046 -258.699 -69.431 26.3479 -111.62 -541.286 GPRESSURE: 443600 -114.294 -134.175 17.589 -225.92 -181.632 -65.1497 -40.9711 -118.322 -490.545 PRESSAVG: 443600 -137.159 12.5125 -55.6287 -72.0388 85.8038 9.0779 -75.2337 4.8268 -24.6084 GPRESSAVG: 443600 -142.396 18.0815 -53.8126 -70.6253 98.6654 -0.243838 -67.8733 19.9632 -33.4034 TIMING: 443600 CPU: 1413.84, 0.00308685/step Wall: 1413.84, 0.00308685/step, 0.0483607 hours remaining, 239.703125 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: 443600 3930.2501 20483.4776 14526.9615 268.1371 -202877.1080 2842.8087 118.4529 0.0000 51924.0154 -108783.0046 298.4080 -160707.0200 -108413.8539 297.9422 -290.3677 -262.1568 765959.3573 -25.3210 -25.7114 PRESSURE: 443640 -274.458 -34.4916 87.4308 -71.3775 435.921 133.802 -26.8067 -14.9196 -215.87 GPRESSURE: 443640 -206.409 -119.172 -75.5333 -45.1642 335.654 115.446 48.8362 71.1233 -111.914 PRESSAVG: 443640 -9.16457 -17.8846 -20.6821 -77.3941 35.5518 143.308 -95.6187 41.0991 -44.7465 GPRESSAVG: 443640 -8.97964 -31.9497 -25.086 -71.6995 30.3811 145.803 -100.651 40.4831 -40.0065 TIMING: 443640 CPU: 1413.97, 0.00308441/step Wall: 1413.97, 0.00308441/step, 0.0482882 hours remaining, 239.703125 MB of memory in use. ENERGY: 443640 3926.0020 20480.6300 14513.7131 256.1242 -203353.1362 3331.0435 117.4272 0.0000 51926.9310 -108801.2652 298.4248 -160728.1962 -108443.0549 298.7707 -18.1358 5.7767 765748.2994 -6.1198 -6.2017 PRESSURE: 443680 304.319 67.1956 235.255 127.217 -156.4 -87.5819 91.7587 -209.516 145.861 GPRESSURE: 443680 201.328 67.7509 261.933 277.479 -49.5345 -142.78 103.71 -94.2786 199.341 PRESSAVG: 443680 -124.816 -51.9344 125.38 -38.029 -49.2186 158.963 0.769246 -0.644544 110.034 GPRESSAVG: 443680 -123.659 -48.5209 127.457 -41.9346 -48.6408 153.334 4.11163 -4.93014 108.624 TIMING: 443680 CPU: 1414.09, 0.00311223/step Wall: 1414.09, 0.00311223/step, 0.0486891 hours remaining, 239.703125 MB of memory in use. ENERGY: 443680 4006.5050 20418.2574 14540.5907 243.9077 -203166.7072 3212.0236 110.4012 0.0000 51878.9273 -108756.0942 298.1489 -160635.0215 -108399.3156 298.5629 97.9268 117.0447 767029.1439 -21.3334 -21.2252 PRESSURE: 443720 221.36 -237.792 157.618 -133.739 418.104 213.34 34.2271 181.585 143.275 GPRESSURE: 443720 225.043 -94.7503 -3.15136 -150.551 486.339 158.849 61.8461 144.289 166.844 PRESSAVG: 443720 23.1914 -72.0718 132.937 15.7786 26.7794 192.025 -1.22435 132.927 -40.3476 GPRESSAVG: 443720 25.0512 -65.1983 134.239 9.73896 25.9889 196.562 0.124689 129.14 -40.4256 TIMING: 443720 CPU: 1414.22, 0.00314696/step Wall: 1414.22, 0.00314696/step, 0.0491975 hours remaining, 239.703125 MB of memory in use. ENERGY: 443720 3925.1059 20563.8999 14603.9460 251.9175 -203644.7994 3443.5689 104.1523 0.0000 52053.0058 -108699.2031 299.1493 -160752.2089 -108340.3701 298.5982 260.9132 292.7418 765138.1396 3.2077 3.5382 PRESSURE: 443760 218.958 -77.1591 29.1176 45.1046 487.719 -205.13 -5.77273 -240.025 92.7966 GPRESSURE: 443760 297.116 -114.68 85.3507 -23.1802 453.411 -191.946 104.139 -104.74 127.943 PRESSAVG: 443760 -93.4194 -76.9115 77.8504 37.2091 68.194 -37.126 -13.8097 -64.6883 -4.87009 GPRESSAVG: 443760 -89.6389 -81.4806 71.0485 38.1069 68.8654 -37.6556 -11.6477 -58.0112 -11.1295 TIMING: 443760 CPU: 1414.34, 0.00311058/step Wall: 1414.34, 0.00311058/step, 0.0485942 hours remaining, 239.703125 MB of memory in use. ENERGY: 443760 3917.7535 20553.9732 14488.1467 242.3931 -202873.2524 3277.7598 109.3482 0.0000 51595.3825 -108688.4955 296.5194 -160283.8780 -108329.4317 298.4818 266.4913 292.8233 765059.5349 -10.0318 -10.6343 PRESSURE: 443800 181.435 -62.1789 40.1042 -20.0825 324.476 -214.648 161.087 -225.029 151.822 GPRESSURE: 443800 193.467 -83.0552 -54.9967 129.057 288.975 -214.089 276.868 -256.123 250.196 PRESSAVG: 443800 -26.9193 -2.44217 42.5825 91.1167 96.8223 -50.624 93.4557 -73.7891 31.0681 GPRESSAVG: 443800 -30.6358 3.48307 42.1472 96.8643 92.3099 -46.3074 91.0831 -73.0324 38.421 TIMING: 443800 CPU: 1414.47, 0.00313102/step Wall: 1414.47, 0.00313102/step, 0.0488787 hours remaining, 239.703125 MB of memory in use. ENERGY: 443800 3996.3435 20520.6749 14469.3862 231.9736 -203212.0194 3180.5351 115.1299 0.0000 52026.7904 -108671.1858 298.9987 -160697.9761 -108310.5391 298.7258 219.2444 244.2127 764319.4705 33.6570 33.3650 PRESSURE: 443840 -353.534 -210.988 -220.23 -233.936 -324.122 -61.9375 -104.728 -50.7352 -22.9647 GPRESSURE: 443840 -249.551 -209.714 -260.045 -254.199 -241.579 -128.953 -160.064 269.197 -132.739 PRESSAVG: 443840 -133.796 -45.3888 -194.7 -47.0286 32.3593 54.9321 -66.1056 41.3984 63.6421 GPRESSAVG: 443840 -136.137 -49.8041 -199.876 -46.9524 33.5625 52.9188 -70.0273 33.7639 63.8175 TIMING: 443840 CPU: 1414.59, 0.00313164/step Wall: 1414.59, 0.00313164/step, 0.0488536 hours remaining, 239.703125 MB of memory in use. ENERGY: 443840 4052.8333 20342.8307 14529.8651 252.2450 -202945.7953 3018.5370 117.5530 0.0000 51889.2994 -108742.6319 298.2085 -160631.9313 -108364.7866 298.4906 -233.5402 -207.9563 764242.1338 -12.5983 -12.9191 PRESSURE: 443880 -339.557 141.591 -37.2772 97.6912 -256.979 113.26 -8.21549 66.9473 27.3942 GPRESSURE: 443880 -360.958 139.766 81.5474 126.815 -132.569 127.526 28.2309 -8.13685 -6.33631 PRESSAVG: 443880 -13.4925 96.3744 32.022 66.3578 8.58142 44.2877 103.333 33.8316 -38.6695 GPRESSAVG: 443880 -14.2056 97.6087 48.1311 65.3835 11.6199 37.0826 93.8532 41.2512 -40.1584 TIMING: 443880 CPU: 1414.72, 0.00312292/step Wall: 1414.72, 0.00312291/step, 0.0486828 hours remaining, 239.703125 MB of memory in use. ENERGY: 443880 3891.3560 20620.0096 14502.6411 245.3401 -202993.2381 2832.0217 133.4153 0.0000 52066.0136 -108702.4407 299.2241 -160768.4543 -108338.4154 298.8630 -189.7137 -166.6211 764833.6070 -14.5268 -14.2480 PRESSURE: 443920 -367.589 20.4011 280.442 -22.1808 63.2077 65.0467 234.401 26.0731 -197.203 GPRESSURE: 443920 -320.115 -60.6722 245.774 57.9739 110.514 -15.2707 205.64 -100.893 -210.644 PRESSAVG: 443920 -168.765 14.5045 125.299 -25.4074 169.069 60.0932 102.15 11.5966 -19.0028 GPRESSAVG: 443920 -169.951 7.99853 117.942 -28.8677 170.584 70.1342 107.66 6.83796 -19.3412 TIMING: 443920 CPU: 1414.84, 0.00311434/step Wall: 1414.84, 0.00311434/step, 0.0485145 hours remaining, 239.703125 MB of memory in use. ENERGY: 443920 4001.7683 20339.8699 14517.2269 244.2286 -203067.0658 2879.6680 129.8930 0.0000 52172.1194 -108782.2917 299.8339 -160954.4111 -108414.6031 298.6606 -167.1949 -140.0815 764977.1488 -6.2327 -6.2358 PRESSURE: 443960 111.233 1.62743 220.167 -47.7839 -159.957 -177.044 148.981 -103.425 10.5358 GPRESSURE: 443960 73.7659 -94.3992 259.377 84.6756 -95.1672 -163.722 198.104 58.4024 59.2795 PRESSAVG: 443960 -124.776 97.0291 246.166 40.8189 58.7098 -56.0828 181.953 -34.1617 1.66903 GPRESSAVG: 443960 -123.557 95.8527 249.75 57.184 53.6312 -57.5436 190.195 -30.9206 4.08861 TIMING: 443960 CPU: 1414.97, 0.00311508/step Wall: 1414.97, 0.00311509/step, 0.0484915 hours remaining, 239.703125 MB of memory in use. ENERGY: 443960 3988.5847 20455.1022 14566.8841 256.6655 -202918.7965 3004.8356 130.4102 0.0000 51650.7414 -108865.5729 296.8375 -160516.3142 -108496.0135 298.4475 -12.7296 12.6261 765510.5859 -21.4658 -21.9458 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: 444000 -50.0457 12.8426 -39.1261 13.1045 145.491 39.3265 -104.882 49.8029 206.268 GPRESSURE: 444000 -42.4429 5.94862 -84.1091 -31.2263 195.65 38.8217 -86.0379 -73.6023 216.488 PRESSAVG: 444000 -66.2721 82.773 -79.6464 62.1485 58.1601 -61.0723 -148.151 -12.7544 -48.5062 GPRESSAVG: 444000 -63.5415 91.2973 -83.2571 41.2356 58.6998 -61.6183 -143.618 -11.0867 -51.169 TIMING: 444000 CPU: 1415.16, 0.0049421/step Wall: 1415.16, 0.0049421/step, 0.0768772 hours remaining, 239.703125 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: 444000 3976.8792 20538.5975 14484.2901 237.6505 -203527.1271 3158.2538 125.8884 0.0000 52101.4413 -108904.1264 299.4277 -161005.5677 -108540.8949 299.2133 100.5711 123.2318 764125.8757 -18.8727 -18.6702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 444000 PRESSURE: 444040 -393.143 52.9147 -129.461 77.4126 -345.544 -349.692 -157.257 -367.358 -475.913 GPRESSURE: 444040 -377.415 -2.25396 -131.251 62.7373 -335.997 -344.109 -93.8005 -254.397 -428.244 PRESSAVG: 444040 -186.089 -35.4327 -7.85845 -23.025 -16.7782 -93.768 -54.6838 -102.45 21.2187 GPRESSAVG: 444040 -186.459 -35.5045 -11.9967 -14.673 -12.0525 -99.0476 -66.8456 -98.9914 18.0897 TIMING: 444040 CPU: 1415.3, 0.0033896/step Wall: 1415.3, 0.0033896/step, 0.0526895 hours remaining, 239.703125 MB of memory in use. ENERGY: 444040 3973.8368 20503.6523 14534.3781 253.8103 -202587.3588 2667.1037 120.5894 0.0000 51779.4646 -108754.5237 297.5773 -160533.9882 -108403.0401 298.1819 -404.8668 -380.5520 766323.3052 -60.5494 -60.1406 PRESSURE: 444080 -255.504 65.1789 70.6636 65.896 -113.794 126.267 46.6338 93.7449 -765.557 GPRESSURE: 444080 -260.733 69.2458 46.8047 149.842 -41.0044 112.841 76.3413 120.642 -747.146 PRESSAVG: 444080 -112.606 24.1578 -81.8404 34.1158 46.834 26.4061 -106.889 -6.3563 54.3039 GPRESSAVG: 444080 -114.206 20.9935 -79.9972 29.4401 49.2436 26.6956 -101.643 -13.0053 52.3772 TIMING: 444080 CPU: 1415.42, 0.00311114/step Wall: 1415.42, 0.00311114/step, 0.0483264 hours remaining, 239.703125 MB of memory in use. ENERGY: 444080 4026.6731 20460.0522 14529.2390 241.6191 -203256.5076 3121.4555 107.9306 0.0000 52017.7733 -108751.7648 298.9469 -160769.5381 -108386.3713 298.7437 -378.2850 -349.6276 765305.2970 -3.8227 -4.1951 PRESSURE: 444120 33.0925 186.849 28.3615 179.337 -116.524 -13.5922 37.2899 -67.3487 -72.9445 GPRESSURE: 444120 11.0985 153.408 -32.7219 162.11 -52.7439 53.4182 -36.1912 10.4847 -38.6166 PRESSAVG: 444120 3.94796 83.9172 -45.3536 88.2699 66.0185 50.2591 -49.4921 11.7309 -84.2225 GPRESSAVG: 444120 9.73597 78.0559 -45.6535 92.1608 59.0565 61.0086 -50.5663 11.2506 -81.6751 TIMING: 444120 CPU: 1415.55, 0.00310451/step Wall: 1415.55, 0.00310451/step, 0.0481889 hours remaining, 239.703125 MB of memory in use. ENERGY: 444120 4078.1861 20392.9601 14550.8445 238.1266 -203244.9437 2932.4143 112.8835 0.0000 52215.0497 -108724.4790 300.0806 -160939.5287 -108357.9951 299.2478 -52.1252 -26.7540 764457.0173 -4.7520 -4.2942 PRESSURE: 444160 252.605 26.0974 -42.2484 -49.0424 -84.348 251.21 -12.997 176.105 12.6795 GPRESSURE: 444160 304.543 66.0001 -84.992 -66.1221 -25.8493 276.805 43.6553 271.812 -5.22599 PRESSAVG: 444160 22.4885 -45.858 38.1289 -93.5722 -46.5261 88.9887 52.3159 9.25015 -12.1546 GPRESSAVG: 444160 23.4294 -38.1941 41.7327 -96.8798 -46.9851 93.3185 49.0912 16.0088 -13.2294 TIMING: 444160 CPU: 1415.67, 0.00310846/step Wall: 1415.67, 0.00310846/step, 0.0482156 hours remaining, 239.703125 MB of memory in use. ENERGY: 444160 4074.5111 20480.5479 14496.6408 252.2458 -203266.9783 3115.5500 120.9431 0.0000 52010.1250 -108716.4145 298.9029 -160726.5395 -108359.2918 299.1972 60.3122 91.1558 763943.4332 -12.0640 -12.2617 PRESSURE: 444200 -319.403 -120.377 -276.314 -215.165 447.399 -73.4836 -125.031 -132.163 8.31655 GPRESSURE: 444200 -236.111 -176.586 -273.244 -91.6518 487.966 -70.5058 -11.1657 -166.554 -24.7771 PRESSAVG: 444200 -2.54508 29.6305 -175.648 -62.7889 87.74 115.233 -79.485 55.0686 -8.2336 GPRESSAVG: 444200 -2.79832 31.1145 -180.725 -58.17 85.1875 103.212 -73.9506 44.1586 -5.97333 TIMING: 444200 CPU: 1415.8, 0.00312564/step Wall: 1415.8, 0.00312564/step, 0.0484474 hours remaining, 239.703125 MB of memory in use. ENERGY: 444200 3979.1411 20343.9788 14531.3600 247.6332 -203327.1387 3138.5146 118.1409 0.0000 52254.4866 -108713.8834 300.3073 -160968.3700 -108348.9564 298.4261 45.4374 75.6927 764249.7162 25.6538 25.4720 PRESSURE: 444240 214.288 8.7478 -102.947 -31.624 -158.836 -39.28 106.079 -96.1253 434.644 GPRESSURE: 444240 206.838 -61.5645 -116.388 -33.3791 -75.6827 -56.3588 85.9573 -66.4736 409.332 PRESSAVG: 444240 -58.4228 21.3126 -166.737 -52.1414 -4.14594 -13.0106 28.1781 -82.7788 53.8884 GPRESSAVG: 444240 -58.5173 15.0322 -168.469 -52.1903 -2.15968 -14.5155 28.2763 -73.0333 52.1979 TIMING: 444240 CPU: 1415.92, 0.00311187/step Wall: 1415.92, 0.00311187/step, 0.0481994 hours remaining, 239.703125 MB of memory in use. ENERGY: 444240 3999.3019 20424.9362 14541.9469 249.9427 -203133.7914 2919.3429 125.8403 0.0000 52113.1292 -108759.3513 299.4949 -160872.4806 -108405.1342 298.8830 163.3650 180.1623 764120.0302 -2.8935 -2.8263 PRESSURE: 444280 -90.4864 159.102 -280.866 157.811 200.515 -194.82 -143.612 -198.555 416.675 GPRESSURE: 444280 -72.5994 304.495 -315.369 56.0326 261.734 -141.311 -54.8468 -16.7743 420.422 PRESSAVG: 444280 64.2488 -7.12867 -291.901 -21.6492 -79.5257 -149.046 -117.738 -169.892 -35.3892 GPRESSAVG: 444280 59.8172 -9.45625 -282.525 -27.2892 -78.5598 -158.499 -129.599 -168.414 -31.8888 TIMING: 444280 CPU: 1416.05, 0.00311259/step Wall: 1416.05, 0.00311259/step, 0.0481759 hours remaining, 239.703125 MB of memory in use. ENERGY: 444280 3988.9574 20420.0953 14556.6024 254.6429 -203366.0280 3211.4893 123.9968 0.0000 52058.2844 -108751.9596 299.1797 -160810.2440 -108388.2997 298.2626 175.5679 203.1855 763539.0563 -16.8887 -16.8771 LDB: ============= START OF LOAD BALANCING ============== 1429.24 LDB: ============== END OF LOAD BALANCING =============== 1429.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1429.25 PRESSURE: 444320 85.0195 71.0984 -119.252 123.664 85.9319 -241.267 -68.8943 -211.575 50.3849 GPRESSURE: 444320 59.2229 -29.7991 -101.618 203.167 108.537 -167.081 -126.263 -295.1 117.086 PRESSAVG: 444320 -78.9081 8.81932 -146.582 41.0483 38.9978 -41.921 -57.893 -27.9539 26.7245 GPRESSAVG: 444320 -73.5142 15.1454 -151.016 45.6415 32.2707 -30.7901 -59.4509 -31.5066 28.2498 TIMING: 444320 CPU: 1416.17, 0.00317028/step Wall: 1416.17, 0.00317028/step, 0.0490337 hours remaining, 238.773438 MB of memory in use. ENERGY: 444320 4083.4912 20540.4590 14536.8796 264.3592 -202744.1167 2662.5393 117.8191 0.0000 51763.3252 -108775.2443 297.4845 -160538.5695 -108411.1868 298.8903 73.7788 94.9483 763603.4170 -4.3953 -4.3312 PRESSURE: 444360 -278.579 -72.9354 -46.0484 -15.8937 -69.5741 -21.592 -77.7174 -50.1003 -160.874 GPRESSURE: 444360 -164.832 -3.98749 -77.5754 40.4262 -82.9284 36.7158 -9.44542 -123.596 -182.018 PRESSAVG: 444360 9.08057 -52.1706 -110.253 3.19698 -34.5666 -23.0879 -102.151 -9.20921 -20.4258 GPRESSAVG: 444360 4.94376 -51.4941 -113.008 1.32658 -28.8458 -22.8252 -88.3234 -18.4698 -22.4194 TIMING: 444360 CPU: 1416.3, 0.00310145/step Wall: 1416.3, 0.00310145/step, 0.0479346 hours remaining, 238.773438 MB of memory in use. ENERGY: 444360 3978.0394 20484.1643 14576.9055 255.4117 -202711.9008 2829.1441 114.3051 0.0000 51734.4926 -108739.4380 297.3188 -160473.9307 -108385.5631 297.8870 -169.6756 -143.2593 764026.5189 -15.3040 -15.4405 LDB: ============= START OF LOAD BALANCING ============== 1429.56 LDB: Largest compute 7010 load 0.029230 is 14.9% of average load 0.196175 LDB: Average compute 0.004388 is 2.2% of average load 0.196175 LDB: TIME 1429.56 LOAD: AVG 0.196175 MAX 0.218546 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.773 MB LDB: TIME 1429.56 LOAD: AVG 0.196175 MAX 0.218546 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.871 MB LDB: TIME 1429.56 LOAD: AVG 0.196175 MAX 0.218546 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.871 MB LDB: ============== END OF LOAD BALANCING =============== 1429.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1429.57 PRESSURE: 444400 -65.4061 -32.4738 138.095 3.21483 111.445 -3.32025 99.8193 -88.8364 -15.4964 GPRESSURE: 444400 -91.898 -88.639 155.743 86.366 134.233 -110.844 58.4627 18.1375 73.886 PRESSAVG: 444400 -77.1304 -12.7475 -47.7514 32.5132 35.9659 61.8847 -89.0719 7.98258 55.755 GPRESSAVG: 444400 -78.4202 -8.7469 -49.0321 33.8525 41.6409 63.9891 -98.2233 19.7149 50.8624 TIMING: 444400 CPU: 1416.43, 0.00339903/step Wall: 1416.43, 0.00339902/step, 0.052496 hours remaining, 239.800781 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: 444400 3951.2611 20587.4533 14591.2354 250.7693 -202921.7703 2940.7752 124.2037 0.0000 51720.1120 -108755.9604 297.2362 -160476.0724 -108388.6268 298.0793 10.1807 38.7403 763203.4447 4.8635 4.6944 PRESSURE: 444440 -100.216 -180.58 -363.409 -138.223 -107.582 57.9406 -362.427 -36.8182 579.019 GPRESSURE: 444440 -65.6371 -214.063 -313.043 -79.8064 -24.2285 92.7698 -417.783 -28.8815 524.884 PRESSAVG: 444440 -73.6133 -127.218 -18.6699 -84.3497 -62.5252 46.4685 -35.4778 -44.761 86.1792 GPRESSAVG: 444440 -70.665 -138.633 -17.542 -90.8212 -69.3672 36.5799 -32.3878 -46.4374 88.7728 TIMING: 444440 CPU: 1416.56, 0.00311347/step Wall: 1416.56, 0.00311347/step, 0.0480512 hours remaining, 240.207031 MB of memory in use. ENERGY: 444440 3969.4089 20316.3653 14569.7345 221.2293 -202983.3620 2697.1857 114.2085 0.0000 52312.3512 -108782.8785 300.6398 -161095.2298 -108414.0355 298.5404 123.7403 145.0062 762999.6722 -16.6531 -17.0865 PRESSURE: 444480 308.714 -141.072 228.146 -129.538 -280.872 -19.2353 273.679 -89.0176 -138.356 GPRESSURE: 444480 304.737 1.51945 252.093 -184.971 -135.986 -27.8436 35.7866 -180.493 -182.929 PRESSAVG: 444480 169.531 -45.4482 -12.9565 -19.6195 -68.1532 3.79087 8.47848 -84.5457 -18.0594 GPRESSAVG: 444480 166.324 -27.6934 -16.5674 -9.51348 -65.3651 12.6443 3.1003 -83.0718 -16.8481 TIMING: 444480 CPU: 1416.69, 0.00315347/step Wall: 1416.69, 0.00315347/step, 0.0486335 hours remaining, 240.207031 MB of memory in use. ENERGY: 444480 3970.7418 20546.4009 14590.2714 244.3882 -203051.8103 2838.4488 104.9627 0.0000 51941.9137 -108814.6828 298.5109 -160756.5965 -108450.4380 298.4448 -36.8379 -4.7262 762374.3054 27.7728 28.0369 PRESSURE: 444520 -585.545 -129.277 -204.979 -105.666 -271.117 64.7456 -160.714 113.126 -196.021 GPRESSURE: 444520 -461.963 -129.924 -180.453 -189.284 -284.737 -22.4001 21.8539 101.717 -227.653 PRESSAVG: 444520 53.9277 -37.867 -53.2015 -29.6816 -98.9678 -131.161 5.96783 -133.713 -104.803 GPRESSAVG: 444520 50.79 -48.7 -50.6471 -38.7004 -96.1061 -140.872 23.7103 -138.373 -105.61 TIMING: 444520 CPU: 1416.81, 0.00311114/step Wall: 1416.81, 0.00311114/step, 0.0479461 hours remaining, 240.207031 MB of memory in use. ENERGY: 444520 4049.8064 20417.7280 14534.7502 235.4180 -202759.2125 2454.1572 117.4954 0.0000 52095.3054 -108854.5519 299.3924 -160949.8573 -108477.2082 299.1927 -350.8944 -324.7843 763860.3332 -49.9476 -50.3086 PRESSURE: 444560 -173.916 -160.36 31.1543 -89.4383 -258.939 -171.545 43.6099 -147.166 -7.78612 GPRESSURE: 444560 -116.194 -18.8346 93.3402 -15.7285 -234.89 -123.574 43.8364 -220.654 0.896176 PRESSAVG: 444560 -26.1051 -134.89 34.5072 -86.7857 -33.6692 -80.8305 51.5337 -51.5636 119.343 GPRESSAVG: 444560 -19.5047 -117.323 31.1309 -88.2269 -41.0905 -70.4636 42.4466 -52.695 120.782 TIMING: 444560 CPU: 1416.93, 0.0031328/step Wall: 1416.93, 0.0031328/step, 0.0482451 hours remaining, 240.207031 MB of memory in use. ENERGY: 444560 4004.6654 20610.5804 14518.7706 225.3584 -202821.1313 2739.9007 115.7807 0.0000 51836.5247 -108769.5503 297.9052 -160606.0750 -108410.0045 298.7061 -146.8804 -116.7295 764235.0600 19.8563 20.0622 PRESSURE: 444600 84.3908 -70.2562 61.7003 1.62719 50.4107 -40.3019 23.0005 37.5443 -138.017 GPRESSURE: 444600 45.2657 -137.381 85.6521 38.4851 42.5429 -79.2503 33.0499 26.0002 -11.8878 PRESSAVG: 444600 151.486 -151.611 -32.9702 -73.2765 -69.8184 -84.2157 -41.6992 -21.8093 1.56586 GPRESSAVG: 444600 146.542 -175.688 -15.6546 -70.9899 -71.3337 -79.0157 -43.1729 -27.31 6.80111 TIMING: 444600 CPU: 1417.06, 0.00310981/step Wall: 1417.06, 0.00310981/step, 0.0478566 hours remaining, 240.207031 MB of memory in use. ENERGY: 444600 3967.7455 20526.8755 14511.3917 235.9116 -202995.8689 2833.8418 111.7224 0.0000 51936.5444 -108871.8359 298.4800 -160808.3804 -108504.6515 298.8187 -1.0719 25.3069 764310.6149 27.7444 27.3365 PRESSURE: 444640 258.13 -380.106 -185.605 -360.266 -143.049 -246.418 -282.901 -197.849 111.612 GPRESSURE: 444640 262.602 -268.317 -276.251 -373.735 -87.1716 -191.638 -206.759 -236.171 152.733 PRESSAVG: 444640 -39.6257 -118.469 33.3286 -75.4743 26.7863 -28.5162 -43.6288 38.6781 -51.1421 GPRESSAVG: 444640 -33.7006 -108.954 19.1153 -72.0105 28.5626 -41.0357 -47.2384 56.3858 -56.9909 TIMING: 444640 CPU: 1417.18, 0.00313808/step Wall: 1417.18, 0.00313807/step, 0.0482565 hours remaining, 240.207031 MB of memory in use. ENERGY: 444640 3990.7665 20344.9566 14498.0558 265.3048 -203176.0282 2856.7656 117.8510 0.0000 52347.5202 -108754.8076 300.8419 -161102.3278 -108394.9948 298.6464 75.5643 109.3879 763931.7143 -21.3272 -20.7096 PRESSURE: 444680 85.0903 28.7662 243.109 28.3807 -108.098 27.2191 108.809 43.5425 -467.466 GPRESSURE: 444680 128.365 -11.8842 215.184 -36.4058 -73.8284 39.3554 128.211 -5.63249 -460.311 PRESSAVG: 444680 105.106 -87.9138 48.029 -81.9346 -107.532 11.0864 -77.7723 38.4117 23.5847 GPRESSAVG: 444680 99.3294 -87.2018 50.2982 -88.0183 -104.302 23.1294 -76.7923 15.4159 23.9634 TIMING: 444680 CPU: 1417.31, 0.0031566/step Wall: 1417.31, 0.00315661/step, 0.0485066 hours remaining, 240.207031 MB of memory in use. ENERGY: 444680 4024.3621 20580.1011 14475.7036 243.1477 -202977.7896 2829.2597 117.6796 0.0000 51972.3745 -108735.1613 298.6860 -160707.5358 -108383.0873 298.9390 -163.4913 -135.2580 764747.5302 7.0531 6.3302 PRESSURE: 444720 24.8241 -54.4327 251.341 -122.677 -253.183 70.4524 177.502 75.5714 211.202 GPRESSURE: 444720 122.176 -81.7177 284.005 30.2645 -171.368 55.7252 202.608 231.564 128.373 PRESSAVG: 444720 57.9149 37.4075 87.8694 7.12076 -76.7159 0.243106 -14.0883 11.1813 12.6911 GPRESSAVG: 444720 63.1482 36.867 86.6731 11.2217 -80.3784 -7.40725 -10.9703 29.2092 11.105 TIMING: 444720 CPU: 1417.44, 0.00312509/step Wall: 1417.44, 0.00312509/step, 0.0479875 hours remaining, 240.207031 MB of memory in use. ENERGY: 444720 3995.6303 20451.7899 14501.0266 243.0693 -203234.0599 2896.6165 118.9422 0.0000 52194.7194 -108832.2657 299.9638 -161026.9852 -108469.8314 299.3805 -5.7189 26.3939 764439.1475 -2.0366 -2.0417 PRESSURE: 444760 -66.4395 -30.4573 111.739 -106.039 -131.287 -44.8568 59.4577 -72.7393 170.066 GPRESSURE: 444760 -28.7233 -89.8178 95.8717 -104.265 -216.291 -32.4749 127.832 9.09617 287.208 PRESSAVG: 444760 64.8657 -24.7021 27.3022 -108.736 -37.5581 10.0068 -39.3407 -7.04891 -56.0689 GPRESSAVG: 444760 59.108 -21.6649 28.9658 -112.528 -37.2326 14.9137 -35.9386 -13.9173 -49.1789 TIMING: 444760 CPU: 1417.56, 0.00313041/step Wall: 1417.56, 0.0031304/step, 0.0480343 hours remaining, 240.207031 MB of memory in use. ENERGY: 444760 3980.0057 20530.2596 14494.7762 248.5983 -203002.6061 2839.1750 117.7907 0.0000 51968.6517 -108823.3490 298.6646 -160792.0007 -108464.2466 298.8168 -9.2203 14.0645 764721.1178 -9.5871 -9.1012 PRESSURE: 444800 83.794 -51.931 -52.5002 -72.5573 -98.7901 -16.7489 -25.1702 -50.6622 162.414 GPRESSURE: 444800 165.24 15.2192 -44.9422 -147.686 -101.029 18.0654 -3.7947 -86.0301 152.22 PRESSAVG: 444800 -59.5577 98.6744 38.8924 48.2585 42.2486 34.6854 23.5979 19.2688 9.71971 GPRESSAVG: 444800 -56.4962 93.3095 41.8875 48.8356 41.0603 31.6855 16.8069 23.2339 6.79646 TIMING: 444800 CPU: 1417.69, 0.00312128/step Wall: 1417.69, 0.00312128/step, 0.0478596 hours remaining, 240.207031 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: 444800 3925.3793 20567.8748 14572.3443 237.4975 -203253.3918 2898.3967 111.5412 0.0000 51975.1959 -108965.1621 298.7022 -160940.3581 -108606.0786 298.4580 49.1392 72.1436 763841.1772 -2.5298 -2.8798 PRESSURE: 444840 -52.7267 23.6271 -125.702 29.3868 -49.6634 -55.7364 -23.0879 -70.6283 117.759 GPRESSURE: 444840 -24.1686 -118.851 -77.2199 11.2585 -73.7716 -140.221 19.7051 -149.028 187.102 PRESSAVG: 444840 80.0087 5.39964 41.5008 4.69748 -66.7989 23.8301 102.413 -6.64983 -19.1781 GPRESSAVG: 444840 82.7718 4.86718 51.4293 10.3914 -70.5216 25.8458 91.5931 -15.8166 -17.625 TIMING: 444840 CPU: 1417.81, 0.00312355/step Wall: 1417.81, 0.00312355/step, 0.0478597 hours remaining, 240.207031 MB of memory in use. ENERGY: 444840 4084.7213 20301.5849 14510.3370 274.5063 -203112.1290 2995.0901 110.4668 0.0000 51849.6390 -108985.7835 297.9806 -160835.4225 -108621.1156 298.4151 5.1230 29.7204 763320.2979 -1.9894 -1.7916 PRESSURE: 444880 394.218 27.5864 -19.5472 47.3658 234.162 89.0396 107.144 103.219 20.7538 GPRESSURE: 444880 314.436 -12.0216 -18.3067 33.983 362.424 20.5759 76.4172 1.72104 37.3329 PRESSAVG: 444880 -29.7812 11.0976 -178.261 26.3924 98.5437 -23.8155 -58.3197 -27.9338 82.7579 GPRESSAVG: 444880 -36.695 14.5237 -192.031 16.2702 105.765 -26.372 -43.6139 -27.2999 79.7665 TIMING: 444880 CPU: 1417.94, 0.00312545/step Wall: 1417.94, 0.00312545/step, 0.0478542 hours remaining, 240.207031 MB of memory in use. ENERGY: 444880 3895.2677 20549.1901 14563.3943 255.5624 -203035.8441 2963.5384 120.1467 0.0000 51756.9901 -108931.7543 297.4481 -160688.7444 -108563.4324 297.8760 216.3780 238.0646 764668.3000 50.5068 49.6121 PRESSURE: 444920 101.896 -201.673 -224.818 -224.726 1.01649 96.3079 -160.901 113.061 127.235 GPRESSURE: 444920 135.075 -159.549 -233.735 -121.448 1.61031 91.9462 80.4232 137.133 169.875 PRESSAVG: 444920 7.88583 24.4652 26.5195 19.3549 79.1513 119.295 122.352 139.064 -16.5072 GPRESSAVG: 444920 13.4724 28.5138 28.3684 23.5031 73.8541 120.234 118.591 143.493 -16.4814 TIMING: 444920 CPU: 1418.06, 0.00315954/step Wall: 1418.06, 0.00315954/step, 0.0483409 hours remaining, 240.207031 MB of memory in use. ENERGY: 444920 3952.4298 20406.6217 14579.2415 252.3531 -202955.3311 2814.3686 110.5425 0.0000 51977.8520 -108861.9218 298.7174 -160839.7739 -108505.9883 298.5063 76.7158 102.1868 765383.6393 23.5100 23.6150 PRESSURE: 444960 41.3819 -169.622 7.70557 -213.829 33.522 201.419 -2.21975 177.046 -15.4756 GPRESSURE: 444960 27.3646 -123.154 23.2259 -285.688 42.4322 257.716 -56.0114 123.79 65.7613 PRESSAVG: 444960 96.6283 -3.22031 20.0239 -35.3384 -33.1195 64.4072 48.7639 59.2376 -23.1215 GPRESSAVG: 444960 92.1097 -6.64761 17.9949 -32.2387 -33.18 65.9532 57.289 53.8344 -19.6923 TIMING: 444960 CPU: 1418.19, 0.00311193/step Wall: 1418.19, 0.00311193/step, 0.047578 hours remaining, 240.207031 MB of memory in use. ENERGY: 444960 4019.7299 20421.8690 14530.0855 265.9050 -203134.3332 2858.3826 117.5134 0.0000 52075.6573 -108845.1905 299.2795 -160920.8478 -108484.9692 298.7776 19.8094 45.1861 764208.8419 13.4624 13.0791 PRESSURE: 445000 -358.349 -23.9233 -71.6754 -119.327 -225.261 188.149 -151.745 129.847 -224.745 GPRESSURE: 445000 -274.496 23.7187 -157.354 -54.6925 -237.803 220.113 -141.316 99.7237 -224.533 PRESSAVG: 445000 -38.7377 -38.3744 80.1572 -117.086 -22.5175 148.072 29.8181 109.387 6.45143 GPRESSAVG: 445000 -36.3066 -40.1622 88.8571 -118.318 -19.8147 137.669 15.4208 123.881 1.1601 TIMING: 445000 CPU: 1418.31, 0.00316197/step Wall: 1418.31, 0.00316196/step, 0.0483078 hours remaining, 240.207031 MB of memory in use. ENERGY: 445000 4012.7474 20409.1153 14598.7609 239.4592 -203176.5735 2888.0458 122.0975 0.0000 52091.0866 -108815.2608 299.3682 -160906.3474 -108453.1220 298.9714 -269.4516 -245.6110 764487.4388 -18.2679 -18.3204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 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: 445040 2.3777 -203.951 128.706 -308.408 162.896 -88.3043 92.9629 -69.6243 -308.877 GPRESSURE: 445040 -55.7808 -228.422 72.3524 -259.881 238.667 -44.0872 243.716 -77.8051 -251.318 PRESSAVG: 445040 68.5997 13.9315 21.9847 -91.9342 21.7556 8.57517 -37.1237 -16.9824 15.0543 GPRESSAVG: 445040 64.3417 5.3527 18.7412 -87.917 21.8007 7.2425 -32.5365 -19.0351 18.2304 TIMING: 445040 CPU: 1418.53, 0.0055246/step Wall: 1418.53, 0.0055246/step, 0.0843423 hours remaining, 240.207031 MB of memory in use. ENERGY: 445040 4010.0054 20322.7012 14540.0384 246.9454 -202832.5116 2676.9827 107.0730 0.0000 52087.6832 -108841.0823 299.3486 -160928.7655 -108475.9201 298.4057 -47.8680 -22.8104 764016.2773 35.1365 34.7910 PRESSURE: 445080 -5.96482 21.8097 -22.2609 -74.5259 -40.4266 64.4191 -7.12052 128.819 -409.513 GPRESSURE: 445080 82.6334 43.5376 -34.9176 -161.027 -24.4063 61.7153 -9.80677 103.113 -429.409 PRESSAVG: 445080 -118.393 10.3091 -0.879769 -86.1274 -33.6464 1.61095 -6.30389 38.6066 4.22396 GPRESSAVG: 445080 -110.624 14.592 -8.35459 -87.6313 -35.8648 2.51675 5.01199 39.7928 -0.580132 TIMING: 445080 CPU: 1418.66, 0.00310801/step Wall: 1418.66, 0.00310801/step, 0.0474145 hours remaining, 240.207031 MB of memory in use. ENERGY: 445080 3927.2544 20441.6852 14518.3458 240.9012 -202804.3861 2710.3477 119.0078 0.0000 51994.9865 -108851.8575 298.8159 -160846.8440 -108484.8838 297.6997 -151.9682 -123.7272 764491.7793 -49.2718 -49.0231 PRESSURE: 445120 -205.9 -61.5836 -98.9801 -126.596 -214.589 -59.1543 -92.4955 20.6573 134.533 GPRESSURE: 445120 -207.517 3.94399 -9.93848 -97.0899 -236.885 -132.148 -150.531 -18.3094 231.504 PRESSAVG: 445120 13.7387 -20.3235 -42.2639 -101.783 -61.2882 -76.1657 -34.7964 8.69229 -99.4079 GPRESSAVG: 445120 7.16659 -28.126 -44.0114 -93.0033 -55.4277 -67.4911 -39.3439 -6.15322 -99.6731 TIMING: 445120 CPU: 1418.78, 0.00314923/step Wall: 1418.78, 0.00314923/step, 0.0480083 hours remaining, 240.207031 MB of memory in use. ENERGY: 445120 3961.5637 20474.5858 14553.2524 244.8272 -202663.6862 2688.5242 119.8162 0.0000 51619.5806 -109001.5360 296.6584 -160621.1166 -108637.8760 297.8734 -95.3187 -70.9658 765271.2871 -48.9858 -49.3114 PRESSURE: 445160 21.6122 -219.644 -87.9969 -279.012 -140.902 7.84196 12.4736 -0.341325 -496.907 GPRESSURE: 445160 -33.1335 -209.388 -86.6388 -171.381 -25.1614 12.4115 25.5764 58.0889 -479.253 PRESSAVG: 445160 -25.4683 14.9509 -74.5658 -42.4416 37.7662 -89.9315 -32.3584 -45.9026 -17.4264 GPRESSAVG: 445160 -25.8067 18.1334 -67.6136 -52.5483 33.6696 -99.2572 -29.9977 -38.4494 -11.9973 TIMING: 445160 CPU: 1418.91, 0.00311317/step Wall: 1418.91, 0.00311317/step, 0.0474239 hours remaining, 240.207031 MB of memory in use. ENERGY: 445160 4076.0025 20348.7563 14517.2936 255.8653 -202748.5377 2708.9575 115.8080 0.0000 51780.8434 -108945.0111 297.5852 -160725.8545 -108575.5347 297.8290 -205.3988 -179.1825 764343.4373 -1.7095 -1.3781 PRESSURE: 445200 -276.971 300.071 62.9713 253.033 -397.86 108.004 163.152 56.4371 361.367 GPRESSURE: 445200 -229.545 195.21 29.3796 63.7439 -326.322 104.564 170.275 44.5991 333.393 PRESSAVG: 445200 -1.02677 -23.1223 -160.679 -74.4425 69.344 -31.3309 -43.8569 -66.0548 28.2435 GPRESSAVG: 445200 -2.46583 -20.0699 -161.39 -76.7705 70.0962 -29.6965 -55.4888 -56.0135 27.4447 TIMING: 445200 CPU: 1419.03, 0.00311975/step Wall: 1419.03, 0.00311975/step, 0.0474895 hours remaining, 240.207031 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: 445200 3968.7553 20522.8501 14623.5397 268.7864 -203010.4541 3045.6265 104.8613 0.0000 51690.6572 -108785.3775 297.0669 -160476.0347 -108434.9767 298.0705 -104.4883 -74.1580 764429.1487 32.1869 31.6917 PRESSURE: 445240 94.782 -82.9948 -151.09 -149.042 241.871 -147.097 -18.9781 -190.319 34.6479 GPRESSURE: 445240 195.117 -21.7313 -146.751 7.48661 257.826 -152.774 -168.287 -217.224 -25.847 PRESSAVG: 445240 46.6741 9.59451 -127.28 -47.2328 49.697 -29.7349 -13.8577 -82.1161 -6.44014 GPRESSAVG: 445240 51.5848 17.0484 -126.766 -44.3801 45.4649 -22.6163 -6.80679 -93.6978 -7.17832 TIMING: 445240 CPU: 1419.16, 0.00316384/step Wall: 1419.16, 0.00316384/step, 0.0481255 hours remaining, 240.207031 MB of memory in use. ENERGY: 445240 3987.5475 20610.3694 14656.2550 246.5464 -202994.2384 2892.7994 117.8423 0.0000 51784.8685 -108698.0099 297.6084 -160482.8784 -108335.7067 298.1803 123.7671 142.3653 764844.7564 29.9770 29.9571 PRESSURE: 445280 -158.939 88.3745 -246.345 42.7087 -312.367 0.692745 -156.766 -40.074 632.069 GPRESSURE: 445280 -144.753 112.282 -206.267 191.801 -248.482 -53.4295 -126.176 -53.4506 642.872 PRESSAVG: 445280 -140.393 26.8511 -221.031 -33.0512 48.4093 -3.27296 -106.363 -37.4369 50.3368 GPRESSAVG: 445280 -143.138 15.3327 -219.363 -27.5473 55.4885 -2.50783 -109.489 -36.4739 47.04 TIMING: 445280 CPU: 1419.29, 0.00314176/step Wall: 1419.29, 0.00314176/step, 0.0477547 hours remaining, 240.207031 MB of memory in use. ENERGY: 445280 3999.9201 20578.7034 14532.4994 239.2927 -203001.7439 2977.2561 107.8686 0.0000 51914.0822 -108652.1214 298.3509 -160566.2036 -108287.9681 299.0270 53.5873 83.2121 765372.8940 -13.8824 -13.5367 PRESSURE: 445320 41.8996 153.884 27.5949 93.6289 -63.9587 -144.409 31.983 -238.084 254.235 GPRESSURE: 445320 135.734 63.6276 -37.4889 78.8999 -18.3603 25.0471 81.5788 -204.044 186.058 PRESSAVG: 445320 19.7603 12.7377 -119.238 -35.5488 20.7261 59.5997 -74.493 -3.85949 -13.2858 GPRESSAVG: 445320 29.2429 18.671 -119.682 -33.5334 13.6183 54.9684 -77.3961 -6.71938 -15.4716 TIMING: 445320 CPU: 1419.41, 0.00313115/step Wall: 1419.41, 0.00313115/step, 0.0475586 hours remaining, 240.207031 MB of memory in use. ENERGY: 445320 3996.8235 20561.3534 14501.0400 249.9762 -203104.1855 2969.1401 112.8742 0.0000 52022.6225 -108690.3556 298.9747 -160712.9781 -108330.5053 298.8401 77.3920 101.1441 765031.6620 9.0669 9.1298 PRESSURE: 445360 -214.091 -170.431 -48.6309 -239.134 -293.017 242.332 -97.0356 181.861 -92.178 GPRESSURE: 445360 -175.52 -19.9522 -81.4294 -264.874 -275.016 172.667 -131.715 201.358 -57.669 PRESSAVG: 445360 80.2198 -11.192 61.6065 -78.6908 -84.1615 149.791 32.1176 64.6863 -12.8057 GPRESSAVG: 445360 75.3528 -15.0202 58.0138 -89.553 -85.6025 156.384 29.0268 70.3978 -5.02414 TIMING: 445360 CPU: 1419.54, 0.0031107/step Wall: 1419.54, 0.0031107/step, 0.0472135 hours remaining, 240.207031 MB of memory in use. ENERGY: 445360 4030.7843 20584.6607 14596.5626 247.6011 -203243.0932 2939.3090 117.0063 0.0000 52084.5364 -108642.6328 299.3305 -160727.1692 -108274.6088 299.1391 -199.7621 -169.4017 764517.3409 -5.5825 -5.0913 PRESSURE: 445400 111.143 -33.2222 -35.7184 -100.696 64.5406 -152.241 -66.6685 -248.907 169.313 GPRESSURE: 445400 134.23 -35.7113 -15.4107 -118.512 109.566 -95.0233 -47.333 -292.756 193.657 PRESSAVG: 445400 21.4019 -66.1606 -26.4186 -133.995 31.5622 41.6363 -63.9714 -41.1402 40.2459 GPRESSAVG: 445400 18.7614 -61.6431 -24.5851 -123.399 36.6876 36.1367 -52.4125 -48.8452 38.1169 TIMING: 445400 CPU: 1419.66, 0.00313998/step Wall: 1419.66, 0.00313998/step, 0.0476231 hours remaining, 240.207031 MB of memory in use. ENERGY: 445400 3966.2437 20541.9478 14526.9120 259.0019 -203312.8854 3168.8803 112.6354 0.0000 52062.8335 -108674.4309 299.2058 -160737.2644 -108316.3897 298.8772 114.9988 145.8176 764176.7750 31.0700 31.1887 PRESSURE: 445440 56.7574 -33.8477 61.2295 -74.3397 -262.251 56.3995 76.6015 -16.6084 76.8494 GPRESSURE: 445440 71.0867 9.75753 23.2731 -67.903 -154.154 116.17 -2.2505 -70.001 48.2075 PRESSAVG: 445440 -87.5645 99.6659 -5.65243 40.5605 -105.478 42.2991 -11.8901 -57.5201 20.4304 GPRESSAVG: 445440 -90.4523 105.111 -4.25638 22.0481 -102.397 46.5065 -17.5574 -52.8962 20.4913 TIMING: 445440 CPU: 1419.79, 0.00312812/step Wall: 1419.79, 0.00312812/step, 0.0474084 hours remaining, 240.207031 MB of memory in use. ENERGY: 445440 3940.6695 20413.2050 14593.9555 253.2057 -203009.9711 3034.5063 114.0090 0.0000 52084.1015 -108576.3187 299.3280 -160660.4202 -108207.7259 298.7013 -42.8815 -11.6198 765192.0244 -57.5374 -57.4527 PRESSURE: 445480 346.19 50.0195 35.3112 59.5996 28.9248 32.0111 48.4587 37.7889 437.203 GPRESSURE: 445480 234.146 41.2671 -10.81 88.1337 194.737 123.662 21.2486 -71.1167 468.276 PRESSAVG: 445480 38.2321 -71.6064 -47.6577 -88.0885 -70.4229 -50.4113 -38.182 -76.5523 27.1806 GPRESSAVG: 445480 40.6047 -74.9693 -50.786 -73.553 -72.414 -48.5109 -33.8945 -81.3751 26.4372 TIMING: 445480 CPU: 1419.91, 0.00313547/step Wall: 1419.91, 0.00313548/step, 0.047485 hours remaining, 240.207031 MB of memory in use. ENERGY: 445480 3924.1768 20603.9056 14508.7250 253.2150 -203144.0754 3234.2265 115.6886 0.0000 51868.9160 -108635.2219 298.0914 -160504.1379 -108277.4708 298.6114 270.7727 299.0531 764299.1779 -1.6701 -1.7907 PRESSURE: 445520 -71.7097 -122.351 49.5445 -90.5103 143.122 -50.6659 52.394 24.7166 -372.521 GPRESSURE: 445520 30.9361 -162.355 38.0965 -209.299 163.535 82.1959 117.629 -75.2163 -415.12 PRESSAVG: 445520 -77.9011 -90.3852 -39.5641 -70.1652 99.0299 -42.1409 -15.6267 -3.51763 -2.33648 GPRESSAVG: 445520 -79.0569 -82.5748 -37.0542 -90.4053 103.817 -39.936 -11.6448 -5.68759 -7.47374 TIMING: 445520 CPU: 1420.04, 0.0031138/step Wall: 1420.04, 0.0031138/step, 0.0471222 hours remaining, 240.207031 MB of memory in use. ENERGY: 445520 3991.0503 20450.8033 14618.2140 251.1965 -203287.1189 3158.3290 116.3975 0.0000 52068.4679 -108632.6605 299.2382 -160701.1284 -108275.7831 298.4618 -100.3695 -73.5499 763567.9450 6.2641 5.7621 PRESSURE: 445560 -137.057 4.58088 -89.4986 82.0893 -51.1766 -221.7 -154.216 -191.621 13.3377 GPRESSURE: 445560 -146.499 -15.9144 -82.3817 107.349 -8.57331 -244.291 -193.41 -245.945 77.8467 PRESSAVG: 445560 75.9186 -89.6964 20.1948 -37.5297 137.114 -99.6003 -20.2649 -41.0823 -18.4799 GPRESSAVG: 445560 79.5166 -100.02 17.1603 -31.8588 125.804 -109.97 -29.0208 -32.6432 -10.5168 TIMING: 445560 CPU: 1420.16, 0.00311176/step Wall: 1420.16, 0.00311176/step, 0.0470568 hours remaining, 240.207031 MB of memory in use. ENERGY: 445560 3972.5423 20516.6597 14579.5050 224.6324 -203248.7811 3050.5700 115.2603 0.0000 52163.0415 -108626.5700 299.7817 -160789.6115 -108256.3639 299.5290 -58.2988 -25.7419 764486.2638 64.8508 64.9344 PRESSURE: 445600 409.282 -163.314 45.3989 -84.7881 123.904 -226.675 -18.8286 -284.809 393.724 GPRESSURE: 445600 416.121 -265.251 33.2154 -42.3327 245.883 -225.771 -101.337 -228.267 334.33 PRESSAVG: 445600 52.819 -124.067 39.4899 -40.8885 -30.489 -94.0525 -31.9478 -105.62 3.27456 GPRESSAVG: 445600 42.3333 -124.344 47.188 -30.4707 -22.9134 -89.7228 -29.91 -106.179 5.41102 TIMING: 445600 CPU: 1420.29, 0.00313784/step Wall: 1420.29, 0.00313784/step, 0.0474163 hours remaining, 240.207031 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: 445600 3913.5624 20537.5955 14574.7715 260.3566 -203035.5724 3115.7564 113.5286 0.0000 51931.2591 -108588.7423 298.4497 -160520.0013 -108225.3520 299.3509 308.9702 332.1114 765233.9943 8.5349 8.2770 PRESSURE: 445640 -263.193 -297.97 -268.53 -226.761 -85.0907 -87.5549 -309.608 -149.947 -19.2821 GPRESSURE: 445640 -221.598 -298.023 -295.912 -160.922 -31.206 -135.055 -285.903 -311.449 -2.30933 PRESSAVG: 445640 21.3969 -142.472 -41.0291 -63.1204 -136.694 -54.8359 -93.8473 -125.325 -5.35795 GPRESSAVG: 445640 32.7837 -147.82 -48.9485 -67.0456 -138.395 -48.6543 -92.2656 -134.524 -13.6978 TIMING: 445640 CPU: 1420.41, 0.00313823/step Wall: 1420.41, 0.00313823/step, 0.0473873 hours remaining, 240.277344 MB of memory in use. ENERGY: 445640 4045.4065 20377.8578 14473.8343 242.6933 -202894.8355 2866.2539 115.3166 0.0000 52081.1937 -108692.2795 299.3113 -160773.4732 -108336.6217 298.4968 -122.5218 -85.0377 765122.6068 -40.2182 -39.7698 PRESSURE: 445680 141.089 6.0652 15.6066 33.9142 -116.782 -62.4285 -6.95481 -140.969 93.407 GPRESSURE: 445680 231.336 41.3302 -56.3682 45.7047 -126.033 -8.07872 26.3742 -240.981 71.7501 PRESSAVG: 445680 101.213 -39.7288 73.7283 3.14681 -77.3375 -32.755 36.1819 -95.3872 28.5825 GPRESSAVG: 445680 101.868 -35.8635 77.9329 2.58122 -79.2117 -38.8187 36.9086 -84.2388 29.0767 TIMING: 445680 CPU: 1420.54, 0.0031144/step Wall: 1420.54, 0.0031144/step, 0.0469928 hours remaining, 240.277344 MB of memory in use. ENERGY: 445680 3898.1933 20649.5034 14522.4863 244.1927 -203409.2249 3091.2859 117.7151 0.0000 52169.3330 -108716.5153 299.8179 -160885.8482 -108343.5339 299.8525 39.2381 59.0178 764008.5792 17.4858 17.2445 PRESSURE: 445720 129.658 12.625 158.863 -20.2175 -5.93044 131.652 159.351 79.3117 -238.307 GPRESSURE: 445720 38.9927 -5.29182 212.517 -49.9401 137.827 89.6157 134.75 55.4793 -195.658 PRESSAVG: 445720 28.8831 40.3909 72.8 32.9658 -9.27426 21.1886 65.4126 -55.7874 2.42786 GPRESSAVG: 445720 24.0798 41.4939 74.1114 30.818 -14.5119 27.4753 54.0685 -59.9807 11.6187 TIMING: 445720 CPU: 1420.66, 0.0031257/step Wall: 1420.66, 0.0031257/step, 0.0471286 hours remaining, 240.277344 MB of memory in use. ENERGY: 445720 3977.4792 20533.1539 14603.7642 231.9574 -202870.6301 2924.3665 120.3796 0.0000 51837.0215 -108642.5079 297.9081 -160479.5294 -108283.9343 299.1485 -38.1930 -6.2795 764982.2018 7.3456 7.0622 PRESSURE: 445760 -237.957 87.8233 -299.267 16.1285 276.635 4.84563 -256.367 -5.73376 216.243 GPRESSURE: 445760 -118.058 128.444 -183.118 146.808 298.751 28.2537 -98.2642 -57.4518 136.684 PRESSAVG: 445760 77.6538 86.3599 34.6389 49.5203 -7.96572 79.8802 54.8348 43.9726 47.6628 GPRESSAVG: 445760 77.4194 85.8393 37.9943 50.4286 4.84701 72.9211 66.232 45.5977 34.6841 TIMING: 445760 CPU: 1420.79, 0.00311115/step Wall: 1420.79, 0.00311115/step, 0.0468746 hours remaining, 240.277344 MB of memory in use. ENERGY: 445760 4031.9341 20384.7686 14524.0209 249.2844 -202995.4193 3048.5832 114.0838 0.0000 52051.1269 -108591.6175 299.1385 -160642.7443 -108236.3111 299.0893 84.9735 105.7925 764984.7443 39.1170 38.9835 PRESSURE: 445800 -442.409 105.445 -107.056 24.1307 -368.155 31.24 -57.0731 -36.4416 25.9625 GPRESSURE: 445800 -408.769 139.6 -109.579 -14.5211 -300.392 12.5697 -210.844 -1.89608 4.89207 PRESSAVG: 445800 -34.3474 173.906 -148.442 85.8226 25.626 9.41706 -95.7736 -18.9781 -31.7375 GPRESSAVG: 445800 -30.5736 180.232 -152.141 91.8561 16.311 13.4895 -93.6856 -16.0519 -26.0507 TIMING: 445800 CPU: 1420.91, 0.00315161/step Wall: 1420.91, 0.00315161/step, 0.0474492 hours remaining, 240.277344 MB of memory in use. ENERGY: 445800 4002.1304 20560.8252 14560.0052 219.8370 -202549.4418 2603.2937 111.4127 0.0000 51872.7037 -108619.2339 298.1131 -160491.9376 -108258.9242 299.1892 -261.5338 -234.7561 765885.4743 -13.4863 -13.4378 PRESSURE: 445840 93.6681 159.32 -35.9888 74.0955 -282.533 139.252 -0.894424 89.3117 -264.448 GPRESSURE: 445840 74.9504 103.48 -5.20811 76.4524 -254.408 81.7311 -8.96741 52.7497 -192.078 PRESSAVG: 445840 -85.6818 214.233 -71.4047 135.14 -78.1575 113.5 -33.1777 44.7914 14.4993 GPRESSAVG: 445840 -94.3951 210.022 -75.1098 118.415 -73.2855 103.604 -41.1694 49.9417 19.8833 TIMING: 445840 CPU: 1421.04, 0.00310617/step Wall: 1421.04, 0.00310617/step, 0.0467305 hours remaining, 240.277344 MB of memory in use. ENERGY: 445840 3915.7638 20542.2117 14542.0245 238.8343 -202698.7559 2853.7236 116.8052 0.0000 51921.7139 -108567.6787 298.3948 -160489.3927 -108213.1198 298.9486 -151.1042 -123.8450 765259.2136 -49.7800 -49.2658 PRESSURE: 445880 347.155 269.092 -64.9738 159.235 25.8675 99.7383 -89.5433 38.2381 -505.065 GPRESSURE: 445880 320.307 164.239 -91.8774 156.529 54.3398 47.2348 -71.4355 68.337 -417.553 PRESSAVG: 445880 -46.4462 61.078 17.3011 -41.7315 89.8309 21.505 25.7006 -40.8688 42.7703 GPRESSAVG: 445880 -44.4017 63.2792 25.8186 -25.6334 82.6419 29.2402 30.5068 -46.7764 46.1083 TIMING: 445880 CPU: 1421.16, 0.00312764/step Wall: 1421.16, 0.00312764/step, 0.0470188 hours remaining, 240.277344 MB of memory in use. ENERGY: 445880 3941.7954 20407.8019 14543.4796 241.9410 -202731.7133 2921.7904 120.8895 0.0000 52007.8353 -108546.1803 298.8897 -160554.0156 -108186.4611 298.8291 -44.0141 -14.3020 764697.4520 28.7183 28.1162 PRESSURE: 445920 -135.591 139.106 -210.289 63.6132 367.128 -187.942 -230.628 -190.321 219.794 GPRESSURE: 445920 11.974 79.053 -211.516 107.468 308.159 -216.481 -157.295 -231.583 189.71 PRESSAVG: 445920 -2.38175 119.345 8.40425 31.3329 78.559 -34.6181 -18.2746 -75.6571 32.9496 GPRESSAVG: 445920 -0.521925 116.008 4.95416 18.9638 84.1597 -30.5521 -25.7058 -87.2774 24.9752 TIMING: 445920 CPU: 1421.29, 0.0031366/step Wall: 1421.29, 0.0031366/step, 0.0471187 hours remaining, 240.277344 MB of memory in use. ENERGY: 445920 4013.6998 20519.8975 14591.6591 243.4878 -203038.8030 3171.9014 121.7441 0.0000 51953.8806 -108422.5326 298.5797 -160376.4132 -108071.1852 298.9913 150.4438 169.9474 764648.4361 36.3756 36.2043 PRESSURE: 445960 -222.075 -209.412 43.6045 -243.304 277.003 -21.2627 77.8537 -34.8665 6.36973 GPRESSURE: 445960 -218.206 -167.275 -0.632378 -206 365.71 -37.6602 73.2408 28.5522 13.7459 PRESSAVG: 445960 27.899 -58.6079 5.07786 -113.203 104.542 -44.821 11.6387 -49.3684 -21.866 GPRESSAVG: 445960 26.5472 -54.5362 6.25353 -108.879 100.187 -52.0425 19.3211 -47.9311 -15.1648 TIMING: 445960 CPU: 1421.41, 0.00314833/step Wall: 1421.41, 0.00314833/step, 0.0472599 hours remaining, 240.277344 MB of memory in use. ENERGY: 445960 3948.3418 20474.7738 14577.3057 240.6929 -202850.8082 2794.4125 108.5535 0.0000 52277.4203 -108429.3077 300.4391 -160706.7279 -108064.3989 299.4530 20.4325 53.7500 764998.9333 36.8582 37.1897 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 50.6424 -224.313 -89.2725 -188.685 151.186 2.89345 -54.6467 0.991961 48.357 GPRESSURE: 446000 110.581 -276.829 -155.028 -58.7797 123.42 -23.8796 -60.9443 54.7674 84.6447 PRESSAVG: 446000 -24.9913 -79.8422 -46.0569 -76.6263 58.4038 22.0682 -17.0606 15.9561 -23.4344 GPRESSAVG: 446000 -25.5076 -82.8464 -47.0376 -63.4938 61.1067 21.1172 -23.6678 26.3832 -26.032 TIMING: 446000 CPU: 1421.61, 0.00481926/step Wall: 1421.61, 0.00481926/step, 0.0722889 hours remaining, 240.277344 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: 446000 3907.8341 20530.0702 14611.6187 224.6602 -202590.5737 2776.4362 114.5849 0.0000 52017.4998 -108407.8695 298.9453 -160425.3693 -108046.9755 298.6927 83.3952 106.2151 765558.6408 3.3260 3.1890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 446000 PRESSURE: 446040 -308.736 -92.2362 -196.196 -70.8974 -9.59904 288.585 -158.584 225.914 -291.285 GPRESSURE: 446040 -274.13 -87.1412 -139.368 -41.0811 -12.8577 233.528 -65.3814 187.457 -232.395 PRESSAVG: 446040 53.0989 -43.1213 -5.37041 -10.3981 -109.195 118.71 13.8002 86.43 -60.5361 GPRESSAVG: 446040 57.8634 -46.2059 -1.6106 -23.1795 -111.938 114.571 14.166 95.2039 -62.8646 TIMING: 446040 CPU: 1421.74, 0.00339921/step Wall: 1421.74, 0.00339921/step, 0.0509504 hours remaining, 240.277344 MB of memory in use. ENERGY: 446040 3999.2705 20431.4383 14523.9375 247.7218 -202505.4852 2530.9233 119.9438 0.0000 52262.8654 -108389.3845 300.3554 -160652.2499 -108020.2757 298.6312 -203.2066 -173.1273 766718.2908 -38.8775 -38.9798 PRESSURE: 446080 -15.0905 87.1418 -23.0413 156.54 19.3215 45.9131 39.43 -17.422 127.75 GPRESSURE: 446080 77.702 97.4875 -62.63 136.383 24.7787 85.836 57.1841 -29.7768 106.588 PRESSAVG: 446080 10.7266 -77.3288 -60.1657 -32.8968 80.4201 55.7858 1.59714 -11.7406 41.1943 GPRESSAVG: 446080 12.8887 -67.1077 -63.018 -27.4211 74.6067 68.9736 6.83138 -21.8545 45.1093 TIMING: 446080 CPU: 1421.87, 0.0031292/step Wall: 1421.87, 0.0031292/step, 0.0468685 hours remaining, 240.277344 MB of memory in use. ENERGY: 446080 3959.1205 20510.2847 14568.8473 235.3245 -203013.7830 3212.2110 113.3873 0.0000 51982.2010 -108432.4067 298.7424 -160414.6077 -108073.3943 298.9628 43.9938 69.6896 765456.5995 44.1137 44.2015 PRESSURE: 446120 -38.0229 -163.728 -253.166 -131.302 -300.728 2.5187 -156.141 28.6592 118.327 GPRESSURE: 446120 -55.9913 -93.4589 -242.407 -206.85 -261.321 50.8661 -121.457 -10.5199 157.607 PRESSAVG: 446120 -53.5161 -45.1427 -76.3662 7.16952 9.47607 7.51094 13.9196 -7.66362 32.2081 GPRESSAVG: 446120 -57.3396 -55.1251 -77.4904 -0.613704 19.3248 -1.75674 13.7263 -10.2573 24.7486 TIMING: 446120 CPU: 1421.99, 0.00312785/step Wall: 1421.99, 0.00312785/step, 0.0468134 hours remaining, 240.347656 MB of memory in use. ENERGY: 446120 3864.3914 20509.5493 14497.1301 252.5417 -202537.5129 2493.3261 114.1641 0.0000 52288.9124 -108517.4978 300.5051 -160806.4102 -108147.8159 299.3230 -73.4748 -53.2351 766235.3595 -3.9440 -4.4220 PRESSURE: 446160 264.558 38.5193 -150.386 62.1123 187.233 71.9222 -94.42 93.7791 -26.1689 GPRESSURE: 446160 303.926 8.00324 -169.662 103.769 246.562 69.1245 -246.72 78.5817 -37.639 PRESSAVG: 446160 98.4007 -15.1702 -80.7553 20.7447 -131.254 -36.3087 -15.1422 -1.34495 -23.9787 GPRESSAVG: 446160 96.0576 -12.6442 -88.7472 31.6186 -127.844 -29.7405 -17.455 -1.76912 -24.0374 TIMING: 446160 CPU: 1422.12, 0.00314354/step Wall: 1422.12, 0.00314354/step, 0.0470134 hours remaining, 240.347656 MB of memory in use. ENERGY: 446160 3912.0037 20477.6897 14610.5069 239.0510 -202838.6752 2989.1190 106.9542 0.0000 51996.0165 -108507.3341 298.8218 -160503.3507 -108153.7744 298.8792 141.8741 170.9498 765672.9538 -18.9441 -18.6080 PRESSURE: 446200 -92.2964 77.0953 76.602 75.01 -157.967 130.281 111.226 150.714 376.757 GPRESSURE: 446200 5.6518 88.6441 133.458 62.581 -101.141 45.4661 95.5944 29.0317 305.664 PRESSAVG: 446200 -11.8935 -103.973 98.6333 -99.7359 58.3519 -40.9681 136.552 -20.0716 -35.3032 GPRESSAVG: 446200 -6.042 -109.418 109.051 -101.57 53.9021 -51.1498 126.668 -22.4267 -37.2141 TIMING: 446200 CPU: 1422.24, 0.00312118/step Wall: 1422.24, 0.00312117/step, 0.0466442 hours remaining, 240.347656 MB of memory in use. ENERGY: 446200 3969.7076 20601.0615 14554.7090 249.1413 -202875.2537 3016.0453 112.6750 0.0000 51915.0255 -108456.8885 298.3564 -160371.9140 -108096.2021 298.9954 42.1644 70.0582 766322.4551 3.7184 3.5487 PRESSURE: 446240 178.89 -175.785 103.295 -183.74 179.975 -258.483 147.915 -283.587 428.96 GPRESSURE: 446240 248.942 -188.917 40.1163 -202.598 200.638 -163.68 141.389 -338.181 414.148 PRESSAVG: 446240 -42.1825 -39.613 27.1138 -33.7912 76.0999 -130.203 57.1483 -135.754 16.7656 GPRESSAVG: 446240 -46.541 -30.5961 22.2877 -39.4573 74.5799 -114.454 70.6413 -136.113 23.0294 TIMING: 446240 CPU: 1422.37, 0.00312896/step Wall: 1422.37, 0.00312897/step, 0.0467259 hours remaining, 240.347656 MB of memory in use. ENERGY: 446240 3921.1259 20599.1010 14585.3300 244.7449 -203174.8549 3198.3221 106.2717 0.0000 51997.0670 -108522.8922 298.8279 -160519.9592 -108154.3480 298.4751 262.6084 287.9094 765653.7506 16.8943 17.0228 PRESSURE: 446280 -69.8991 0.638608 -114.849 -58.8353 69.5663 -47.1453 -14.0349 -60.9348 -81.7624 GPRESSURE: 446280 -48.6607 -57.4793 -144.842 -6.6852 103.576 46.6051 -16.7015 21.5712 -67.6308 PRESSAVG: 446280 -84.6209 -10.4969 -128.549 -52.6987 167.403 -2.73522 -55.5822 -19.3696 32.2751 GPRESSAVG: 446280 -80.9028 -13.7195 -131.797 -42.6999 163.786 -17.3381 -65.3815 -7.86169 31.5926 TIMING: 446280 CPU: 1422.49, 0.00312062/step Wall: 1422.49, 0.00312062/step, 0.0465666 hours remaining, 240.347656 MB of memory in use. ENERGY: 446280 4005.5259 20629.1399 14632.5685 242.9339 -203211.0446 3043.2888 114.3357 0.0000 52067.1879 -108476.0640 299.2308 -160543.2518 -108128.6684 298.8806 -27.3650 -4.2387 766270.2850 38.3525 38.1587 PRESSURE: 446320 194.282 46.7897 -159.041 -26.9074 218.056 62.2063 -12.8749 32.7899 286.082 GPRESSURE: 446320 228.142 147.562 -83.8391 -62.8203 239.022 -12.8915 6.3257 76.2551 304.189 PRESSAVG: 446320 -51.7258 34.0932 -164.203 -31.6995 96.9471 132.031 -36.9977 108.89 47.8743 GPRESSAVG: 446320 -51.5976 35.4825 -154.83 -41.5204 98.5656 128.297 -36.2024 114.425 45.0516 TIMING: 446320 CPU: 1422.62, 0.00312263/step Wall: 1422.62, 0.00312263/step, 0.0465619 hours remaining, 240.347656 MB of memory in use. ENERGY: 446320 3859.5673 20466.6598 14624.2862 250.4350 -203312.2286 3267.2713 109.3793 0.0000 52234.3408 -108500.2889 300.1915 -160734.6296 -108134.5302 299.6355 232.8066 257.1178 765205.8798 31.0319 30.6732 PRESSURE: 446360 -370.69 -40.2199 -16.9363 -83.2102 149.836 93.745 91.1409 66.9789 -84.8981 GPRESSURE: 446360 -383.664 4.92555 21.1413 -126.838 248.398 93.8076 55.2424 128.5 -102.282 PRESSAVG: 446360 -89.581 10.6053 -102.993 -46.7823 111.334 19.1081 27.8364 -8.94118 -86.6512 GPRESSAVG: 446360 -94.3006 20.005 -111.562 -51.0615 113.8 30.7059 26.3619 -15.1742 -82.7997 TIMING: 446360 CPU: 1422.74, 0.00310003/step Wall: 1422.74, 0.00310003/step, 0.0461904 hours remaining, 240.347656 MB of memory in use. ENERGY: 446360 3920.4554 20577.7869 14573.3212 239.4515 -202723.5983 2854.9062 114.9313 0.0000 51933.8413 -108508.9046 298.4645 -160442.7459 -108147.2936 299.1644 -101.9174 -79.1829 767160.4281 -21.6326 -21.1000 PRESSURE: 446400 -181.191 -49.25 -246.34 -70.2582 27.5036 78.8059 -160.045 100.914 -121.019 GPRESSURE: 446400 -0.964398 -47.9212 -146.505 -49.8144 -100.31 101.925 -178.963 -60.4037 -82.1757 PRESSAVG: 446400 -55.0313 -55.7031 -195.571 -84.1836 79.6548 89.9525 -114.204 87.792 -41.0502 GPRESSAVG: 446400 -54.4026 -63.1954 -186.277 -80.5997 75.206 90.5965 -103.813 78.4569 -37.3117 TIMING: 446400 CPU: 1422.87, 0.00312506/step Wall: 1422.87, 0.00312506/step, 0.0465287 hours remaining, 240.347656 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: 446400 3911.7653 20470.7078 14583.4030 250.0424 -203178.1021 3031.5263 113.8295 0.0000 52304.3990 -108512.4289 300.5941 -160816.8279 -108158.4791 299.6548 -91.5689 -61.1499 765747.9476 -5.4756 -5.5028 PRESSURE: 446440 168.331 -172.906 79.9162 -164.395 -72.8917 -137.573 143.568 -82.7978 378.327 GPRESSURE: 446440 155.147 -95.1961 148.919 -38.2612 36.1714 -190.953 78.0108 14.0753 343.952 PRESSAVG: 446440 54.1347 -69.2717 21.2153 -75.3069 18.0275 -49.3931 104.488 -7.46491 19.3417 GPRESSAVG: 446440 52.2509 -68.2512 17.9903 -64.3695 21.9284 -52.329 97.6602 -6.10847 16.2556 TIMING: 446440 CPU: 1422.99, 0.00315323/step Wall: 1422.99, 0.00315323/step, 0.0469131 hours remaining, 240.347656 MB of memory in use. ENERGY: 446440 3976.4245 20531.6666 14548.7639 234.8110 -203356.5786 3333.5419 108.7469 0.0000 52159.2652 -108463.3587 299.7600 -160622.6239 -108102.6318 300.1912 157.9223 178.4232 765300.2828 30.5013 30.1450 PRESSURE: 446480 274.919 -48.8111 -102.126 -5.3537 -54.5907 66.9958 -91.0189 184.061 106.001 GPRESSURE: 446480 283.614 -183.199 18.3818 -14.9008 5.12855 0.0118293 11.5914 154.911 115.625 PRESSAVG: 446480 -67.4744 -34.3951 -23.1682 -9.76709 41.1732 -35.3512 19.7583 62.6696 -2.00112 GPRESSAVG: 446480 -61.6908 -41.2965 -20.3154 -19.0376 42.5046 -34.744 29.8537 68.1713 -8.18027 TIMING: 446480 CPU: 1423.12, 0.00309326/step Wall: 1423.12, 0.00309326/step, 0.0459865 hours remaining, 240.347656 MB of memory in use. ENERGY: 446480 4010.5186 20438.6787 14588.5444 257.4796 -202912.9252 2991.2885 112.4377 0.0000 52131.1819 -108382.7956 299.5986 -160513.9776 -108014.8265 299.8610 108.7761 134.7894 765100.5035 -9.4341 -9.1222 PRESSURE: 446520 1.20393 -33.1476 190.717 30.0863 445.242 -317.995 108.929 -237.357 -56.471 GPRESSURE: 446520 21.4777 -57.962 111.383 60.7834 483.134 -313.568 112.13 -160.805 -50.3729 PRESSAVG: 446520 -62.9086 -63.3285 39.2401 -13.1469 -21.5497 -58.2193 0.417339 36.7372 5.16538 GPRESSAVG: 446520 -63.9339 -63.4569 31.0938 -15.0715 -22.4345 -60.0397 -11.2358 33.0033 6.54481 TIMING: 446520 CPU: 1423.24, 0.00310382/step Wall: 1423.24, 0.00310382/step, 0.046109 hours remaining, 240.347656 MB of memory in use. ENERGY: 446520 4050.3580 20541.0930 14619.8187 236.0320 -203424.9404 3237.6568 108.9542 0.0000 52104.6833 -108526.3443 299.4463 -160631.0277 -108153.8098 299.1504 129.9917 151.4129 763475.1201 -26.4310 -26.6078 PRESSURE: 446560 711.252 -150.597 -37.2833 -91.268 826.654 205.127 -134.361 246.817 327.337 GPRESSURE: 446560 675.988 -121.235 -23.0413 -140.912 863.463 128.853 -120.897 251.891 420.156 PRESSAVG: 446560 9.25034 -42.0144 91.3384 24.6893 -66.3864 -52.1525 -6.57373 9.65021 -42.3204 GPRESSAVG: 446560 4.86934 -39.4569 97.5575 29.9184 -64.6175 -50.3575 3.70954 17.2837 -39.2353 TIMING: 446560 CPU: 1423.36, 0.00309867/step Wall: 1423.36, 0.00309867/step, 0.0459981 hours remaining, 240.347656 MB of memory in use. ENERGY: 446560 3977.9132 20463.1944 14542.5457 258.5249 -203640.9458 3477.0365 111.0308 0.0000 52305.3086 -108505.3918 300.5993 -160810.7003 -108139.1037 299.7537 621.7473 653.2022 762287.4059 -33.1522 -32.9945 PRESSURE: 446600 123.498 21.9887 80.6248 36.5183 -180.514 -171.294 -33.4799 -138.083 362.744 GPRESSURE: 446600 223.995 159.142 10.3372 8.27893 -146.277 -207.278 159.129 -78.9231 299.602 PRESSAVG: 446600 52.279 -5.1293 69.2302 34.1735 38.9108 52.1736 -31.2122 81.1992 69.6764 GPRESSAVG: 446600 51.6142 -5.23441 64.0124 31.1313 37.4306 46.3673 -27.1409 79.6824 70.2107 TIMING: 446600 CPU: 1423.49, 0.00310081/step Wall: 1423.49, 0.00310081/step, 0.0459953 hours remaining, 240.347656 MB of memory in use. ENERGY: 446600 4067.0695 20436.4442 14511.9591 277.6383 -203422.6502 3175.4704 103.5574 0.0000 52361.5764 -108488.9349 300.9227 -160850.5113 -108125.8463 300.8638 101.9090 125.7736 763724.2932 53.6221 53.0852 PRESSURE: 446640 -197.207 36.6993 -17.9312 13.5567 352.62 27.374 -110.634 32.4342 -161.978 GPRESSURE: 446640 -206.682 104.338 -19.5368 4.88546 379.567 25.3992 -81.47 -16.1352 -96.4286 PRESSAVG: 446640 -133.79 72.5355 129.783 63.1493 179.605 22.2114 25.6312 42.3133 6.1323 GPRESSAVG: 446640 -132.305 74.7827 130.777 69.5215 177.827 26.9724 14.7441 35.6554 6.26879 TIMING: 446640 CPU: 1423.61, 0.00313279/step Wall: 1423.61, 0.00313279/step, 0.0464349 hours remaining, 240.347656 MB of memory in use. ENERGY: 446640 3999.0841 20431.9138 14512.7525 235.5449 -203047.1222 2952.8580 103.4217 0.0000 52252.7610 -108558.7864 300.2973 -160811.5473 -108199.9754 300.7075 -2.1884 25.4855 763896.7346 17.3155 17.2634 PRESSURE: 446680 1.15238 196.46 199.569 143.538 52.4136 111.288 148.184 54.8118 11.6016 GPRESSURE: 446680 -72.3346 100.84 119.147 201.572 87.8994 141.142 158.297 -11.7505 118.381 PRESSAVG: 446680 -117.632 147.447 174.451 106.786 99.829 90.872 93.2904 65.9407 51.0708 GPRESSAVG: 446680 -120.147 142.119 178.225 101.23 102.736 88.2066 94.1152 64.9943 50.7374 TIMING: 446680 CPU: 1423.74, 0.00314308/step Wall: 1423.74, 0.00314308/step, 0.0465524 hours remaining, 240.347656 MB of memory in use. ENERGY: 446680 4041.8983 20450.1975 14564.9910 253.7171 -202970.1094 2842.5411 105.8551 0.0000 52078.5663 -108632.3432 299.2962 -160710.9094 -108272.8332 299.5516 21.7225 44.6484 764629.5648 11.0893 11.1088 PRESSURE: 446720 -18.143 37.0008 97.5175 -23.0058 48.0154 14.9416 101.717 -77.756 -109.581 GPRESSURE: 446720 -18.8681 92.2993 104.683 83.8339 46.1049 37.9978 87.1685 75.3308 -33.8094 PRESSAVG: 446720 -56.5166 90.364 71.762 33.2656 92.9625 88.8624 60.1649 6.20445 14.6224 GPRESSAVG: 446720 -52.5341 91.3556 62.4307 36.4561 92.7482 81.9177 67.3765 15.944 11.6039 TIMING: 446720 CPU: 1423.86, 0.0031356/step Wall: 1423.86, 0.0031356/step, 0.0464069 hours remaining, 240.347656 MB of memory in use. ENERGY: 446720 3957.2576 20647.9554 14535.3334 251.0401 -203185.8693 3019.7216 118.0536 0.0000 52016.3893 -108640.1183 298.9389 -160656.5076 -108285.3793 298.9537 -26.5695 -2.1909 765096.1754 17.0228 17.2727 PRESSURE: 446760 186.664 75.7077 48.2498 18.4525 169.752 231.221 42.2996 175.934 320.55 GPRESSURE: 446760 171.461 138.581 4.91085 -20.7532 165.947 181.197 -6.5964 210.47 403.604 PRESSAVG: 446760 -102.667 36.3841 19.1384 -25.3881 89.5656 127.103 16.6744 46.5964 -24.6664 GPRESSAVG: 446760 -105.553 49.8642 28.0235 -32.7314 86.4507 124.368 5.50638 35.2798 -20.501 TIMING: 446760 CPU: 1423.99, 0.00313848/step Wall: 1423.99, 0.00313848/step, 0.0464146 hours remaining, 240.347656 MB of memory in use. ENERGY: 446760 3946.7728 20511.3566 14566.0188 261.6461 -203314.8734 2924.5530 119.0808 0.0000 52354.6541 -108630.7912 300.8829 -160985.4453 -108271.8792 299.9827 225.6551 247.0039 763662.7807 -12.5891 -13.2012 PRESSURE: 446800 -147.14 -45.5603 -57.3282 -92.0271 -49.0208 -35.4355 -13.5845 -64.2951 235.646 GPRESSURE: 446800 -46.7898 19.8751 -146.545 -31.5564 -101.211 59.3361 -15.1428 -191.565 287.146 PRESSAVG: 446800 -63.7534 -11.5056 -81.881 -64.1053 1.04692 -7.15664 -60.0501 -35.8213 6.91865 GPRESSAVG: 446800 -61.7147 -12.7676 -86.5055 -72.1932 1.50207 12.7614 -52.2443 -30.3274 5.86893 TIMING: 446800 CPU: 1424.12, 0.00316138/step Wall: 1424.12, 0.00316138/step, 0.0467182 hours remaining, 240.347656 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: 446800 4106.6185 20567.4759 14543.1045 250.4316 -202799.7084 2842.9346 119.6346 0.0000 51836.6475 -108532.8612 297.9059 -160369.5086 -108185.7243 299.2900 13.1620 46.3815 764451.7456 -18.5959 -18.1146 PRESSURE: 446840 -152.356 -10.2754 -180.275 -61.0058 -176.269 -294.007 -133.866 -308.369 461.717 GPRESSURE: 446840 -164.948 -102.2 -202.74 -81.4757 -61.0882 -327.828 -95.2783 -324.511 423.243 PRESSAVG: 446840 87.5608 -24.714 36.3454 -73.7778 -63.3154 30.1973 91.307 17.8583 -22.7346 GPRESSAVG: 446840 86.8123 -32.6125 36.3401 -49.9701 -58.1308 17.5547 93.3451 16.3033 -28.7864 TIMING: 446840 CPU: 1424.24, 0.00311951/step Wall: 1424.24, 0.00311951/step, 0.0460648 hours remaining, 240.347656 MB of memory in use. ENERGY: 446840 4034.9021 20464.5188 14472.2150 253.4481 -202879.3806 2736.9851 119.9532 0.0000 52346.3715 -108450.9868 300.8353 -160797.3583 -108083.7845 299.2510 44.3642 65.7356 763981.4904 0.5036 -0.0350 PRESSURE: 446880 -417.2 192.945 -204.05 201.517 -425.706 -223.09 -180.945 -267.98 -535.95 GPRESSURE: 446880 -421.178 296.034 -119.606 154.676 -371.067 -228.703 -226.38 -289.829 -509.561 PRESSAVG: 446880 66.6187 53.4086 -94.1665 21.2932 35.6264 -52.3827 -59.8427 -84.5313 -15.0218 GPRESSAVG: 446880 65.2625 57.6051 -95.2712 3.68063 32.0688 -52.7635 -61.3062 -77.6947 -8.33061 TIMING: 446880 CPU: 1424.37, 0.00311021/step Wall: 1424.37, 0.00311021/step, 0.0458929 hours remaining, 240.347656 MB of memory in use. ENERGY: 446880 4063.1227 20703.9592 14556.3996 248.5631 -202971.8775 2805.4859 126.4556 0.0000 52040.9389 -108426.9526 299.0800 -160467.8915 -108069.3214 300.0057 -459.6182 -433.9351 764836.5613 29.0744 29.6669 PRESSURE: 446920 47.0187 -168.115 -23.6171 -109.18 -73.797 177.204 -21.1064 173.075 -55.8456 GPRESSURE: 446920 97.6432 -195.501 -70.1968 -221.216 -35.4349 64.373 52.7063 196.564 -79.2274 PRESSAVG: 446920 -85.6608 13.0001 -19.0186 53.7318 53.4672 -49.0132 -6.43716 -79.8586 9.87416 GPRESSAVG: 446920 -88.5956 6.17891 -24.1414 65.2278 52.4104 -46.7279 -2.39799 -85.9644 12.9348 TIMING: 446920 CPU: 1424.49, 0.00310296/step Wall: 1424.49, 0.00310296/step, 0.0457514 hours remaining, 240.347656 MB of memory in use. ENERGY: 446920 3949.5624 20672.0309 14609.6952 266.5352 -202966.4636 2800.1842 125.5845 0.0000 52155.5515 -108387.3195 299.7387 -160542.8711 -108024.4600 300.4697 -27.5413 -5.6730 764676.7820 -7.4398 -7.7501 PRESSURE: 446960 -345.544 -245.134 -117.498 -138.173 -8.29151 -132.879 -95.4308 -68.3741 217.184 GPRESSURE: 446960 -331.295 -157.268 -72.6533 -175.875 19.4609 -111.855 1.66073 -13.6852 264.936 PRESSAVG: 446960 61.2852 -118.728 5.66748 -31.2587 -28.5343 112.456 4.17949 143.948 -24.491 GPRESSAVG: 446960 65.9742 -119.982 14.2311 -42.9627 -29.3185 107.337 0.182916 146.008 -27.3182 TIMING: 446960 CPU: 1424.61, 0.00310311/step Wall: 1424.61, 0.00310311/step, 0.0457191 hours remaining, 240.347656 MB of memory in use. ENERGY: 446960 4096.0325 20384.9304 14609.3503 232.5600 -202892.9632 2918.0784 119.9049 0.0000 52136.7060 -108395.4006 299.6304 -160532.1066 -108036.0493 300.0574 -45.5505 -15.6324 765281.2293 2.7533 3.1125 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: 447000 43.4072 38.5305 30.6999 120.275 -92.4017 388.895 71.531 413.559 191.509 GPRESSURE: 447000 55.908 -7.04945 -101.884 116.268 -62.8363 325.469 67.5442 265.448 226.676 PRESSAVG: 447000 -44.1158 7.36221 -54.323 110.481 -31.7241 21.903 -24.1796 82.5194 -12.7044 GPRESSAVG: 447000 -43.276 16.7701 -59.7054 115.752 -32.1658 26.148 -31.6911 77.7456 -12.4207 TIMING: 447000 CPU: 1424.83, 0.00537757/step Wall: 1424.83, 0.00537757/step, 0.0791698 hours remaining, 240.347656 MB of memory in use. ENERGY: 447000 4039.4483 20593.3622 14508.0144 265.3112 -203099.4545 3148.9429 110.5083 0.0000 51984.1430 -108449.7243 298.7536 -160433.8674 -108099.6356 298.9657 47.5049 73.2493 763664.8384 -29.5148 -29.2875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 447000 PRESSURE: 447040 -18.2991 314.467 33.4702 341.085 -131.215 87.2286 117.069 46.5403 -89.5248 GPRESSURE: 447040 -28.7906 308.408 -45.4342 270.33 -39.8419 54.9848 58.566 41.6601 -92.5604 PRESSAVG: 447040 7.72215 91.2038 37.1525 141.753 59.1802 202.329 105.385 188.986 0.669649 GPRESSAVG: 447040 6.51981 85.8571 46.25 141.717 60.7714 201.825 108.841 184.574 0.584976 TIMING: 447040 CPU: 1424.97, 0.00354356/step Wall: 1424.97, 0.00354356/step, 0.0521297 hours remaining, 240.347656 MB of memory in use. ENERGY: 447040 3969.6962 20449.6338 14599.9341 244.9529 -202166.2202 2421.7000 110.9041 0.0000 52029.6017 -108339.7974 299.0148 -160369.3991 -107969.3668 298.8680 -79.6796 -53.7310 765376.9175 22.5240 22.6254 PRESSURE: 447080 125.144 -54.2583 -15.229 -15.9331 152.944 305.679 -56.6117 254.073 130.372 GPRESSURE: 447080 78.5133 -85.1136 7.32497 94.0878 259.501 282.614 -69.2208 162.109 156.211 PRESSAVG: 447080 70.2437 20.0736 -158.414 50.3041 -65.443 16.0779 -130.294 -25.6929 -29.0022 GPRESSAVG: 447080 69.759 15.6425 -175.485 49.4202 -60.1283 22.1866 -126.178 -15.5809 -34.3862 TIMING: 447080 CPU: 1425.1, 0.00311399/step Wall: 1425.1, 0.00311399/step, 0.0457757 hours remaining, 240.347656 MB of memory in use. ENERGY: 447080 3976.1976 20623.9732 14507.1942 260.6832 -203329.9157 3297.8012 116.2332 0.0000 52199.1453 -108348.6878 299.9892 -160547.8331 -107985.2338 299.5166 136.1535 164.7416 762339.5377 -8.0672 -8.2518 PRESSURE: 447120 -294.87 -58.0012 150.709 -15.0413 -400.725 -166.382 1.78794 -203.283 -123.55 GPRESSURE: 447120 -210.314 -30.4951 148.49 -49.8852 -395.012 -149.452 -5.58817 -246.232 -130.303 PRESSAVG: 447120 -39.4279 -37.5166 66.8271 4.31593 55.2635 66.7403 -31.7406 -5.93207 17.1669 GPRESSAVG: 447120 -42.6873 -30.9803 82.55 -3.49512 53.3333 62.0483 -43.1804 -7.33071 21.4387 TIMING: 447120 CPU: 1425.22, 0.00311015/step Wall: 1425.22, 0.00311014/step, 0.0456846 hours remaining, 240.347656 MB of memory in use. ENERGY: 447120 4210.0609 20586.7941 14516.5531 239.4476 -202891.2384 2869.2435 123.3901 0.0000 51972.4615 -108373.2877 298.6865 -160345.7491 -108010.3013 299.3298 -273.0484 -245.2098 764953.1816 11.0008 10.6949 PRESSURE: 447160 7.22982 -144.206 245.826 -102.126 -178.887 -277.733 110.855 -217.953 -11.0392 GPRESSURE: 447160 10.8854 -195.369 271.637 -6.21658 -98.6473 -303.503 243.369 -193.34 -35.7671 PRESSAVG: 447160 63.1177 -33.9029 163.132 12.1918 -11.6176 -21.1969 15.5696 -9.10446 -7.66586 GPRESSAVG: 447160 67.719 -27.8108 158.049 7.88232 -13.8888 -27.9892 28.1167 -4.68787 -9.04796 TIMING: 447160 CPU: 1425.34, 0.00308957/step Wall: 1425.34, 0.00308957/step, 0.045348 hours remaining, 240.347656 MB of memory in use. ENERGY: 447160 3984.8577 20539.8660 14600.7552 244.0724 -203261.6417 3155.4674 126.5458 0.0000 52249.4654 -108360.6117 300.2784 -160610.0771 -107998.3007 299.6515 -60.8989 -41.1763 764347.4533 14.6114 14.9274 PRESSURE: 447200 -307.224 -52.3734 205.642 -29.1846 -206.577 -188.81 144.669 -120.713 144.211 GPRESSURE: 447200 -364.453 -121.417 184.002 -83.213 -55.8009 -222.248 126.312 -13.0199 142.065 PRESSAVG: 447200 -49.0014 -101.157 166.498 -68.4222 33.579 -58.739 69.1864 17.189 4.66769 GPRESSAVG: 447200 -46.2544 -113.206 176.252 -57.1189 34.034 -52.8874 71.4382 5.1998 3.6787 TIMING: 447200 CPU: 1425.47, 0.00308622/step Wall: 1425.47, 0.00308622/step, 0.0452646 hours remaining, 240.347656 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: 447200 4006.6313 20635.2900 14561.3411 262.7148 -202767.2797 2740.3158 117.4660 0.0000 52114.1063 -108329.4143 299.5005 -160443.5207 -107968.4036 300.0367 -123.1971 -92.7294 765646.0516 -3.5849 -2.8472 PRESSURE: 447240 -274.686 25.3165 -12.8406 65.6082 -160.692 46.915 37.1534 97.3574 209.451 GPRESSURE: 447240 -233.777 4.00726 10.2344 98.9498 -104.884 69.839 14.2063 67.5668 162.102 PRESSAVG: 447240 -34.4048 -100.167 11.711 -65.1761 -11.2684 -54.0336 2.2532 3.20705 -27.5997 GPRESSAVG: 447240 -34.394 -92.9747 7.99545 -61.6316 -14.3292 -47.8912 -3.72171 6.26843 -23.5669 TIMING: 447240 CPU: 1425.59, 0.00314157/step Wall: 1425.59, 0.00314157/step, 0.0460414 hours remaining, 240.347656 MB of memory in use. ENERGY: 447240 3988.4033 20543.3956 14564.1082 250.8869 -203203.2379 3161.4340 118.1809 0.0000 52115.8391 -108460.9898 299.5104 -160576.8289 -108094.8601 299.5006 -75.3088 -58.8532 764475.9145 -24.4243 -24.0967 PRESSURE: 447280 -28.0886 -0.630869 -212.236 37.8906 -148.799 -148.792 -76.3838 -135.785 29.3415 GPRESSURE: 447280 37.9745 30.8015 -161.154 132.867 -88.0479 -261.272 -67.9968 -98.1719 -6.04038 PRESSAVG: 447280 -49.0086 22.2174 -133.302 58.4376 133.731 -6.09132 -30.29 43.2396 78.0881 GPRESSAVG: 447280 -55.5877 23.7617 -141.546 57.1731 136.778 -10.0564 -27.9798 42.0231 81.873 TIMING: 447280 CPU: 1425.72, 0.00310903/step Wall: 1425.72, 0.00310903/step, 0.04553 hours remaining, 240.347656 MB of memory in use. ENERGY: 447280 3981.4284 20609.9535 14585.3806 267.9791 -203136.1740 3064.0043 116.4051 0.0000 51996.3864 -108514.6365 298.8239 -160511.0230 -108158.0309 299.4172 -49.1821 -18.7046 764034.8231 54.2700 54.3545 PRESSURE: 447320 52.7842 -158.491 -84.3918 -185.884 39.2415 -61.0474 35.1354 -67.6462 141.456 GPRESSURE: 447320 54.9807 -156.359 -43.4998 -123.864 142.49 -85.5967 14.7549 -83.3167 101.628 PRESSAVG: 447320 -54.8025 -60.3111 -33.3238 -43.8256 -8.74446 -177.734 102.262 -186.229 -70.6947 GPRESSAVG: 447320 -51.989 -61.1774 -35.3303 -49.6476 -9.77529 -183.659 98.1799 -179.673 -71.9488 TIMING: 447320 CPU: 1425.84, 0.00313396/step Wall: 1425.84, 0.00313396/step, 0.0458603 hours remaining, 240.347656 MB of memory in use. ENERGY: 447320 3996.3734 20551.1273 14542.1207 247.1987 -202806.9917 2792.6689 108.4660 0.0000 52051.5272 -108517.5097 299.1408 -160569.0369 -108152.6586 299.0813 77.8272 99.6997 764928.2831 -44.7472 -44.5711 PRESSURE: 447360 -156.212 -86.8285 5.39243 -159.396 139.671 120.939 71.3356 127.061 -149.305 GPRESSURE: 447360 -125.605 -64.3721 20.0022 -178.111 181.791 78.2537 207.846 136.562 -118.186 PRESSAVG: 447360 -39.8631 30.9847 -104.024 -29.9013 28.0982 43.8063 -14.8193 54.6287 89.4444 GPRESSAVG: 447360 -38.1926 28.4645 -94.5625 -29.9684 31.5602 46.8268 -18.7698 52.5431 84.0484 TIMING: 447360 CPU: 1425.97, 0.00310592/step Wall: 1425.97, 0.00310592/step, 0.0454155 hours remaining, 240.347656 MB of memory in use. ENERGY: 447360 3977.9503 20663.0014 14427.8536 246.7199 -203196.2532 3151.2759 113.2149 0.0000 52144.1991 -108472.0382 299.6734 -160616.2373 -108112.4009 299.2846 -55.2821 -20.6667 764742.8069 25.8932 25.8053 PRESSURE: 447400 -67.8994 327.555 25.0537 270.656 -21.0087 150.003 30.3187 92.6972 183.968 GPRESSURE: 447400 -107.907 300.359 -1.88345 292.543 143.123 122.755 48.122 140.91 139.469 PRESSAVG: 447400 -130.721 159.785 40.5019 84.1853 30.6485 -62.0996 74.3657 -85.9612 -56.9814 GPRESSAVG: 447400 -130.324 154.119 35.0689 88.22 25.499 -61.6361 73.7798 -78.1408 -52.5802 TIMING: 447400 CPU: 1426.09, 0.00313323/step Wall: 1426.09, 0.00313324/step, 0.0457801 hours remaining, 240.347656 MB of memory in use. ENERGY: 447400 3949.7385 20557.9855 14447.6737 235.8575 -202408.8810 2617.9035 113.2563 0.0000 52007.1721 -108479.2940 298.8859 -160486.4660 -108110.9708 299.0142 31.6868 58.2284 765458.9780 -52.3512 -52.4684 PRESSURE: 447440 143.151 -247.265 -81.7851 -246.171 307.954 -133.04 -70.1219 -175.498 133.762 GPRESSURE: 447440 182.064 -158.667 -52.846 -289.038 299.677 -153.472 -26.6839 -82.3143 184.647 PRESSAVG: 447440 -29.1815 64.0643 -8.43408 35.0778 0.747994 59.1012 -2.81912 1.60974 57.072 GPRESSAVG: 447440 -29.7771 74.6371 -12.5868 37.6393 1.13185 61.7918 4.25483 -3.38503 56.2185 TIMING: 447440 CPU: 1426.22, 0.00312804/step Wall: 1426.22, 0.00312804/step, 0.0456694 hours remaining, 240.347656 MB of memory in use. ENERGY: 447440 4001.7908 20440.2813 14478.7537 247.8717 -202831.4344 3210.8816 120.3997 0.0000 51935.7555 -108395.7001 298.4755 -160331.4556 -108032.8315 299.3544 194.9555 222.1295 763740.8389 9.5462 9.1911 PRESSURE: 447480 -357.024 -245.949 17.1306 -191.445 -94.301 -89.9717 12.4763 -62.1332 -344.474 GPRESSURE: 447480 -382.855 -200.601 25.7971 -137.371 -46.3216 -86.3513 10.7812 -11.4893 -267.821 PRESSAVG: 447480 -60.272 -72.2717 -61.0284 -39.1916 118.599 8.25575 -47.2188 1.05419 23.8513 GPRESSAVG: 447480 -59.2705 -89.7207 -52.9481 -41.1176 118.672 10.3329 -49.1392 -0.00976297 24.1711 TIMING: 447480 CPU: 1426.34, 0.00313255/step Wall: 1426.34, 0.00313255/step, 0.0457004 hours remaining, 240.347656 MB of memory in use. ENERGY: 447480 4019.8663 20496.8408 14504.7271 264.3008 -202940.2434 2838.6044 123.3520 0.0000 52299.2618 -108393.2904 300.5646 -160692.5521 -108028.9703 299.9187 -265.2663 -232.3325 763399.5417 27.3927 27.8574 PRESSURE: 447520 -392.444 -137.058 88.9132 -37.0789 -61.6519 -172.833 111.675 -116.807 -76.8622 GPRESSURE: 447520 -238.387 -156.065 53.7568 -4.71535 -113.655 -217.285 110.992 -60.0405 -98.5547 PRESSAVG: 447520 -35.2912 -88.6143 25.9778 -8.98336 51.034 -55.3548 23.0636 -5.95736 32.2399 GPRESSAVG: 447520 -33.5744 -75.2303 28.9901 0.392378 52.1283 -63.0402 17.1862 -3.18321 29.2607 TIMING: 447520 CPU: 1426.47, 0.00309152/step Wall: 1426.47, 0.00309152/step, 0.0450675 hours remaining, 240.347656 MB of memory in use. ENERGY: 447520 3970.7064 20419.0759 14549.6490 237.3218 -202791.6739 2909.2316 121.8498 0.0000 52153.8967 -108429.9427 299.7292 -160583.8394 -108059.6980 300.0475 -176.9860 -150.1989 763312.2271 15.9942 15.9382 PRESSURE: 447560 -22.8269 -160.156 -268.351 -94.7339 -37.1397 -217.798 -205.194 -126.115 256.885 GPRESSURE: 447560 -47.1607 -148.92 -302.397 -85.6695 51.2579 -293.824 -157.572 -8.54902 272 PRESSAVG: 447560 -22.8751 -26.5224 -47.9791 62.7114 8.21071 -74.9864 -3.51928 -5.48057 69.4052 GPRESSAVG: 447560 -25.3454 -25.3141 -49.828 50.4037 6.47336 -76.4872 9.48315 -3.81872 72.8617 TIMING: 447560 CPU: 1426.59, 0.00311964/step Wall: 1426.59, 0.00311965/step, 0.0454429 hours remaining, 240.347656 MB of memory in use. ENERGY: 447560 3938.0846 20606.1925 14581.7408 263.3453 -202827.7999 2950.9253 117.0823 0.0000 51966.6337 -108403.7954 298.6530 -160370.4290 -108044.7178 299.1913 65.6394 92.0323 763324.9696 18.2470 17.9966 PRESSURE: 447600 -180.741 -127.592 -399.232 -99.0065 112.437 101.233 -292.167 174.024 78.1575 GPRESSURE: 447600 -78.835 -54.1775 -361.58 -94.2355 -4.30983 78.7993 -345.517 149.058 175.54 PRESSAVG: 447600 -5.97093 -35.8122 -177.92 8.30367 31.1708 -16.5611 -92.7103 65.7961 17.6245 GPRESSAVG: 447600 -7.09266 -34.8474 -185.595 1.01252 30.3538 -9.10869 -101.55 49.9574 19.6476 TIMING: 447600 CPU: 1426.72, 0.00312245/step Wall: 1426.72, 0.00312245/step, 0.045449 hours remaining, 240.347656 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: 447600 4024.4125 20511.8414 14516.5402 269.4479 -203230.5376 3178.8557 118.7281 0.0000 52333.2165 -108277.4952 300.7597 -160610.7117 -107912.6478 299.6340 3.2845 30.7985 764827.5454 14.2748 14.3029 PRESSURE: 447640 304.592 49.8008 14.5988 37.4235 244.798 -129.801 147.887 -79.5452 155.069 GPRESSURE: 447640 339.732 -156.251 -40.3206 -33.36 301.76 -104.678 172.34 -45.7077 156.34 PRESSAVG: 447640 -22.7052 -35.287 -130.72 -23.5247 -37.473 -88.3202 -8.90556 -19.627 -34.2649 GPRESSAVG: 447640 -21.6191 -43.4169 -116.121 -8.37998 -37.8333 -94.2435 1.00213 -11.6935 -34.5823 TIMING: 447640 CPU: 1426.84, 0.00312864/step Wall: 1426.84, 0.00312864/step, 0.0455044 hours remaining, 240.347656 MB of memory in use. ENERGY: 447640 3926.3132 20536.4896 14587.4956 256.7325 -202970.4342 3157.1587 117.8613 0.0000 52094.7669 -108293.6164 299.3893 -160388.3833 -107924.5464 299.8934 234.8195 265.9439 765660.7513 -31.4810 -31.3449 PRESSURE: 447680 -178.866 -57.3848 49.3798 -99.5697 63.6442 -70.2912 205.053 -8.01997 -95.6362 GPRESSURE: 447680 -122.211 20.3033 104.312 13.4935 65.9749 -162.855 44.5404 -77.7958 -73.1459 PRESSAVG: 447680 33.9351 47.4886 -36.4151 16.2695 -57.0068 -218.915 106.832 -160.211 -17.9473 GPRESSAVG: 447680 31.4753 57.1971 -42.9336 17.128 -51.0179 -210.515 93.5938 -162.851 -20.1157 TIMING: 447680 CPU: 1426.97, 0.0031304/step Wall: 1426.97, 0.0031304/step, 0.0454951 hours remaining, 240.347656 MB of memory in use. ENERGY: 447680 4058.7086 20443.4796 14497.4143 256.4000 -202754.1587 2945.5509 116.2935 0.0000 52108.2846 -108328.0271 299.4670 -160436.3116 -107947.6771 299.8936 -70.2859 -43.1272 765319.3730 -13.6730 -13.2194 PRESSURE: 447720 -263.729 70.6149 -264.523 7.40189 -207.108 -480.986 -106.281 -457.716 -49.4304 GPRESSURE: 447720 -242.521 -63.1797 -203.507 -129.304 -125.072 -470.237 -93.2337 -348.02 -79.7216 PRESSAVG: 447720 -34.9665 30.6759 -92.3525 -19.5439 108.062 -221.101 69.1895 -173.97 13.3203 GPRESSAVG: 447720 -36.6216 19.6418 -91.6124 -22.8908 108.163 -222.754 71.0855 -165.507 14.3067 TIMING: 447720 CPU: 1427.09, 0.00310891/step Wall: 1427.09, 0.00310891/step, 0.0451483 hours remaining, 240.347656 MB of memory in use. ENERGY: 447720 4051.7140 20497.6305 14503.9244 250.2312 -202536.4698 2639.2881 116.4260 0.0000 52110.8921 -108366.3636 299.4820 -160477.2556 -108011.1311 299.3908 -173.4224 -149.1049 765696.9829 28.8053 28.6160 PRESSURE: 447760 -98.1209 -210.955 159.695 -259.583 -528.84 -75.9478 252.049 -71.1314 -241.059 GPRESSURE: 447760 -117.724 -159.263 197.878 -30.6443 -452.069 -101.88 230.359 -156.078 -219.099 PRESSAVG: 447760 -38.5165 -100.182 -95.4822 -160.458 -103.497 -159.86 40.1143 -142.024 -51.3434 GPRESSAVG: 447760 -40.3566 -96.6083 -99.5044 -157.584 -102.432 -163.436 42.2848 -141.637 -50.729 TIMING: 447760 CPU: 1427.22, 0.0031431/step Wall: 1427.22, 0.0031431/step, 0.0456098 hours remaining, 240.347656 MB of memory in use. ENERGY: 447760 3941.6808 20494.1737 14548.0189 256.9148 -202809.2929 2906.4117 128.5596 0.0000 52146.0726 -108387.4608 299.6842 -160533.5333 -108029.1303 299.3289 -289.3402 -262.9640 765241.3925 -64.4523 -64.5058 PRESSURE: 447800 -410.8 50.6255 -214.382 55.9639 -77.6173 -77.6527 -171.354 -58.771 67.958 GPRESSURE: 447800 -247.039 -4.38022 -234.601 -61.3999 -106.72 1.15935 -150.169 -139.804 3.86219 PRESSAVG: 447800 -27.5092 -18.729 -17.8331 -43.7792 31.4373 -51.3656 49.6917 -48.7187 13.2089 GPRESSAVG: 447800 -22.0251 -26.8709 -10.2197 -45.8818 28.4175 -50.9049 53.5419 -61.5028 12.2382 TIMING: 447800 CPU: 1427.34, 0.00314801/step Wall: 1427.34, 0.00314801/step, 0.0456461 hours remaining, 240.347656 MB of memory in use. ENERGY: 447800 3993.4268 20647.9179 14433.6920 252.2739 -203032.2687 3061.7136 123.6036 0.0000 52230.7231 -108288.9179 300.1707 -160519.6411 -107933.9075 300.0823 -140.1531 -116.6322 764285.7876 5.7123 6.2102 PRESSURE: 447840 83.0112 -301.177 -174.435 -249.548 15.8841 95.9736 -134.744 156.886 4.89433 GPRESSURE: 447840 65.3314 -288.202 -198.752 -224.689 31.1562 103.796 -223.316 167.588 79.5888 PRESSAVG: 447840 -13.3762 -187.498 -103.209 -148.02 -10.6346 29.6604 -71.048 71.3613 20.4675 GPRESSAVG: 447840 -15.7151 -181.805 -107.117 -143.694 -8.89939 33.1247 -82.3111 82.1621 21.2736 TIMING: 447840 CPU: 1427.47, 0.00314556/step Wall: 1427.47, 0.00314556/step, 0.0455757 hours remaining, 240.347656 MB of memory in use. ENERGY: 447840 3943.1452 20667.1424 14507.6435 252.3603 -203041.2203 2988.2222 122.0518 0.0000 52349.6735 -108210.9814 300.8543 -160560.6549 -107849.4286 300.2062 34.5965 58.6922 765045.5644 -1.1811 -1.1136 PRESSURE: 447880 -209.507 1.2037 -136.705 51.8395 168.638 179.991 -122.136 208.239 276.295 GPRESSURE: 447880 -139.163 -25.6901 -150.338 -16.8064 187.864 130.272 -104.566 166.744 288.214 PRESSAVG: 447880 -78.4449 -151.384 -98.175 -94.8375 76.399 54.6704 -67.2205 98.7488 35.4836 GPRESSAVG: 447880 -76.8521 -142.582 -99.8894 -91.8822 74.1478 49.5023 -55.5947 88.6597 36.2273 TIMING: 447880 CPU: 1427.59, 0.00314646/step Wall: 1427.59, 0.00314646/step, 0.0455538 hours remaining, 240.347656 MB of memory in use. ENERGY: 447880 3981.8791 20484.9360 14534.8816 241.7937 -202777.4157 3105.2651 125.6502 0.0000 52062.6249 -108240.3852 299.2046 -160303.0101 -107855.5557 299.2616 78.4754 112.3052 765066.7319 11.1459 11.1744 PRESSURE: 447920 89.9068 -119.111 -35.4991 -90.9167 207.651 122.75 -22.7068 190.928 566.655 GPRESSURE: 447920 177.619 -192.518 -97.2745 -81.6697 362.597 14.1804 -1.58462 121.522 414.125 PRESSAVG: 447920 -121.474 -23.3535 -92.6441 14.6073 150.036 51.6919 -80.2243 101.265 -19.2227 GPRESSAVG: 447920 -120.853 -30.6159 -96.8873 10.8389 153.089 45.4274 -74.5201 116.359 -22.7349 TIMING: 447920 CPU: 1427.72, 0.00312066/step Wall: 1427.72, 0.00312066/step, 0.0451456 hours remaining, 240.347656 MB of memory in use. ENERGY: 447920 3965.3675 20472.6980 14584.4525 251.2565 -203095.5158 3304.0143 121.3610 0.0000 52116.5402 -108279.8256 299.5145 -160396.3658 -107912.5836 299.4040 288.0711 318.1135 765150.3197 3.1131 3.1669 PRESSURE: 447960 -58.4615 -122.54 -157.617 -77.2175 -136.136 -110.913 -185.647 -26.1343 125.095 GPRESSURE: 447960 -16.9331 19.9699 -182.495 -164.825 -154.665 -79.7786 -20.3534 169.282 178.646 PRESSAVG: 447960 -11.2591 -131.333 -48.8102 -98.7901 4.6477 -35.8954 -55.9168 45.604 25.7997 GPRESSAVG: 447960 -12.852 -131.04 -43.4858 -101.857 1.80498 -26.1969 -66.1763 47.7702 30.4873 TIMING: 447960 CPU: 1427.84, 0.00315249/step Wall: 1427.84, 0.00315248/step, 0.0455709 hours remaining, 240.347656 MB of memory in use. ENERGY: 447960 4009.0733 20582.0516 14524.2982 234.5205 -203118.3810 3097.5449 114.1249 0.0000 52180.6033 -108376.1643 299.8826 -160556.7676 -108008.0512 299.9844 -23.1676 2.3491 765549.7298 6.3961 6.4801 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 448000 WRITING COORDINATES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART COORDINATES PRESSURE: 448000 -268.303 -48.2841 337.134 38.45 -281.21 204.464 313.076 217.951 -272.691 GPRESSURE: 448000 -162.286 -73.4807 287.534 68.1778 -236.502 72.1012 89.0292 100.577 -353.286 PRESSAVG: 448000 -16.1406 -102.05 155.077 -36.8333 0.28054 84.4291 124.034 125.846 -19.1196 GPRESSAVG: 448000 -17.0075 -97.5978 153.762 -42.2684 -0.0874133 83.6258 121.249 112.397 -18.4937 TIMING: 448000 CPU: 1428.03, 0.00458037/step Wall: 1428.03, 0.00458037/step, 0.0661608 hours remaining, 240.472656 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: 448000 3957.8755 20486.6020 14446.2379 242.6397 -202796.1757 2975.5810 107.9239 0.0000 52123.5194 -108455.7963 299.5546 -160579.3157 -108090.3459 299.2318 -274.0682 -250.6916 765867.3063 -11.6599 -11.8629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 448000 WRITING VELOCITIES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 448040 -487.566 -336.235 -136.891 -240.068 -19.5894 -143.259 -240.562 -114.631 -283.128 GPRESSURE: 448040 -414.44 -335.651 -18.1583 -212.768 -17.2432 -138.405 -135.753 -188.79 -275.552 PRESSAVG: 448040 -20.5628 -134.35 86.1243 -36.683 95.8387 -69.1974 15.3965 -42.8496 -22.4512 GPRESSAVG: 448040 -16.8883 -127.319 89.3639 -31.2366 93.6533 -74.5934 16.3051 -30.0605 -23.4835 TIMING: 448040 CPU: 1428.2, 0.00441741/step Wall: 1428.2, 0.00441741/step, 0.0637579 hours remaining, 240.472656 MB of memory in use. ENERGY: 448040 3981.8598 20455.5891 14510.1787 231.1866 -202585.0590 2802.4658 124.5783 0.0000 51809.1095 -108670.0911 297.7477 -160479.2006 -108310.3565 298.7975 -263.4279 -235.7452 766312.3879 17.6082 17.7605 PRESSURE: 448080 127.791 -151.91 26.571 -103.702 347.943 -64.6539 -37.5695 -91.6561 469.353 GPRESSURE: 448080 161.908 -142.889 30.3699 -74.4175 380.764 -156.012 -124.281 70.6451 463.621 PRESSAVG: 448080 -32.0325 -150.444 84.7406 -79.6757 -36.3323 47.7256 -8.78572 45.4742 -69.7945 GPRESSAVG: 448080 -34.0364 -156.419 87.1841 -75.62 -35.2686 51.7128 -17.0322 39.5899 -69.4921 TIMING: 448080 CPU: 1428.33, 0.00312606/step Wall: 1428.33, 0.00312606/step, 0.0450848 hours remaining, 240.472656 MB of memory in use. ENERGY: 448080 3851.7718 20578.1165 14448.4302 246.3617 -203069.4101 3083.9687 119.1575 0.0000 52091.5992 -108650.0046 299.3711 -160741.6038 -108280.0245 298.9008 315.0288 335.4308 765281.4626 -46.0531 -46.2657 PRESSURE: 448120 -34.6641 -191.4 31.2417 -175.981 217.296 -1.05652 15.501 -49.6166 119.039 GPRESSURE: 448120 39.6685 -193.227 98.6089 -320.035 258.306 21.4749 -53.9572 37.4954 93.7503 PRESSAVG: 448120 -86.8787 -132.188 213.378 -104.239 -5.68014 -58.1906 184.094 -94.0347 -40.3193 GPRESSAVG: 448120 -84.5039 -130.403 206.226 -115.818 -5.08014 -55.2609 193.323 -95.9046 -42.9587 TIMING: 448120 CPU: 1428.45, 0.0031068/step Wall: 1428.45, 0.0031068/step, 0.0447724 hours remaining, 240.472656 MB of memory in use. ENERGY: 448120 3936.7941 20356.8498 14523.1708 261.6668 -203093.7503 3223.1007 110.8402 0.0000 52013.6234 -108667.7045 298.9230 -160681.3279 -108303.8326 299.0019 100.5573 130.5750 764837.2145 -44.2927 -44.1809 PRESSURE: 448160 197.668 11.811 -50.4819 16.0632 191.234 121.189 -28.2797 82.668 -53.4396 GPRESSURE: 448160 249.453 14.0726 -21.0876 56.6962 245.343 187.787 -10.1306 125.68 -87.4119 PRESSAVG: 448160 -74.8827 -170.067 -2.91388 -158.552 6.88076 38.0678 -6.43134 -2.6895 -36.5891 GPRESSAVG: 448160 -75.0762 -169.452 -3.76726 -151.247 6.93451 41.9014 -5.73503 2.90554 -35.6288 TIMING: 448160 CPU: 1428.58, 0.00309016/step Wall: 1428.58, 0.00309016/step, 0.0444983 hours remaining, 240.472656 MB of memory in use. ENERGY: 448160 3952.6282 20366.7951 14535.0680 265.2414 -203110.6026 3178.1192 116.5847 0.0000 52055.6245 -108640.5416 299.1644 -160696.1661 -108274.9804 298.9701 111.8210 135.7946 763918.1979 -34.8637 -34.5902 PRESSURE: 448200 -275.276 133.727 134.456 124.28 31.9253 191.209 159.008 129.845 276.127 GPRESSURE: 448200 -163.984 159.022 83.348 142.836 27.7797 121.605 172.682 221.799 246.34 PRESSAVG: 448200 -49.835 -42.4315 17.557 -47.8413 52.8131 18.599 47.0788 -37.0123 8.46372 GPRESSAVG: 448200 -49.6759 -47.7428 17.068 -43.5632 54.8436 12.5194 37.6845 -46.1502 4.98202 TIMING: 448200 CPU: 1428.7, 0.00310636/step Wall: 1428.7, 0.00310637/step, 0.0446972 hours remaining, 240.472656 MB of memory in use. ENERGY: 448200 3940.6407 20418.0328 14591.5380 259.4941 -202861.9310 2719.1545 120.3352 0.0000 52168.8539 -108643.8817 299.8151 -160812.7356 -108270.3424 299.4911 10.9255 36.7118 765465.7404 3.8139 3.3833 PRESSURE: 448240 126.203 133.302 59.4623 109.53 262.98 -258.806 105.42 -277.041 79.1171 GPRESSURE: 448240 133.329 154.964 45.4755 26.7977 240.97 -268.534 126.197 -147.776 146.287 PRESSAVG: 448240 -118.085 42.001 61.5757 20.2465 77.0748 -0.582976 95.2133 -37.207 3.6506 GPRESSAVG: 448240 -121.414 43.3072 66.737 21.4537 75.348 1.35335 119.36 -37.1775 8.00687 TIMING: 448240 CPU: 1428.83, 0.00315702/step Wall: 1428.83, 0.00315702/step, 0.0453909 hours remaining, 240.472656 MB of memory in use. ENERGY: 448240 4008.9104 20399.1738 14532.0034 262.2595 -202674.6158 2915.4134 113.2395 0.0000 51851.2589 -108592.3569 297.9899 -160443.6158 -108228.9022 299.1933 156.1000 173.5286 765053.6708 -12.4533 -12.6865 PRESSURE: 448280 -69.3062 -59.719 108.018 -22.5897 51.5185 47.7922 182.368 57.459 -99.2247 GPRESSURE: 448280 -17.2222 -133.882 200.119 -15.5473 15.3105 79.8853 93.013 54.1573 -16.6761 PRESSAVG: 448280 -16.9722 -60.4774 50.2216 -55.7376 12.5104 68.1012 105.523 64.5284 36.4208 GPRESSAVG: 448280 -14.7107 -56.9834 46.0299 -63.5915 15.8601 61.6681 86.9306 74.4178 32.4052 TIMING: 448280 CPU: 1428.95, 0.00312438/step Wall: 1428.95, 0.00312438/step, 0.044887 hours remaining, 240.472656 MB of memory in use. ENERGY: 448280 3955.9065 20356.3047 14565.6110 261.6122 -202756.3568 2881.5853 111.8365 0.0000 52000.1179 -108623.3826 298.8454 -160623.5005 -108263.3476 298.2941 -39.0041 -6.1959 764563.9531 10.6530 11.1849 LDB: ============= START OF LOAD BALANCING ============== 1442.15 LDB: ============== END OF LOAD BALANCING =============== 1442.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1442.15 PRESSURE: 448320 226.14 -15.2248 95.014 57.2938 92.0167 -112.562 196.633 -136.304 47.5701 GPRESSURE: 448320 253.519 -191.861 67.2124 94.5911 150.411 -49.1592 141.906 -61.8383 32.5343 PRESSAVG: 448320 -32.0817 -169.917 -94.939 -110.38 -0.168598 35.3723 4.91873 30.819 55.552 GPRESSAVG: 448320 -31.9323 -177.44 -90.081 -107.971 -4.91829 43.5546 5.59356 21.3742 59.6451 TIMING: 448320 CPU: 1429.08, 0.00318528/step Wall: 1429.08, 0.00318528/step, 0.0457265 hours remaining, 239.683594 MB of memory in use. ENERGY: 448320 3919.5995 20548.9308 14513.9288 252.7113 -203119.3660 3106.9366 114.4250 0.0000 52090.8032 -108572.0307 299.3666 -160662.8339 -108212.0177 298.9061 121.9091 145.4879 764454.6892 7.7672 7.5982 PRESSURE: 448360 -205.795 221.732 -36.7193 230.249 172.247 398.69 45.0239 389.303 174.49 GPRESSURE: 448360 -109.072 197.539 -32.2884 167.528 193.381 409.252 74.5415 309.534 135.2 PRESSAVG: 448360 20.5679 8.16391 -0.943441 57.1233 -29.7631 44.5227 95.5029 12.2829 2.09442 GPRESSAVG: 448360 23.3513 11.8592 -8.26452 58.8794 -26.8974 45.5245 98.9311 13.1322 -4.11422 TIMING: 448360 CPU: 1429.21, 0.00313406/step Wall: 1429.21, 0.00313406/step, 0.0449564 hours remaining, 239.683594 MB of memory in use. ENERGY: 448360 4002.8580 20493.4921 14543.1347 238.9292 -202837.4497 3032.0783 119.9118 0.0000 51958.7897 -108448.2557 298.6079 -160407.0454 -108093.0488 299.7684 46.9809 73.1697 765674.2188 -2.3669 -2.5534 LDB: ============= START OF LOAD BALANCING ============== 1442.47 LDB: Largest compute 7010 load 0.031592 is 16.1% of average load 0.196218 LDB: Average compute 0.004388 is 2.2% of average load 0.196218 LDB: TIME 1442.47 LOAD: AVG 0.196218 MAX 0.218941 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.684 MB LDB: TIME 1442.47 LOAD: AVG 0.196218 MAX 0.218941 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.84 MB LDB: TIME 1442.47 LOAD: AVG 0.196218 MAX 0.218941 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.84 MB LDB: ============== END OF LOAD BALANCING =============== 1442.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1442.48 PRESSURE: 448400 -67.5022 47.9689 -1.60448 13.1941 185.393 -82.9219 28.9491 -50.4317 -17.2217 GPRESSURE: 448400 -84.3383 138.506 11.6433 16.1937 189.681 -51.1388 56.2714 24.3927 99.3077 PRESSAVG: 448400 -85.6551 28.9969 -78.5306 13.2087 102.396 40.0121 -26.1937 59.6019 2.45988 GPRESSAVG: 448400 -90.7183 28.9984 -73.3891 13.4696 102.603 34.6217 -25.0708 74.0132 8.14542 TIMING: 448400 CPU: 1429.34, 0.00343023/step Wall: 1429.34, 0.00343023/step, 0.0491666 hours remaining, 239.507812 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: 448400 3947.9889 20703.3972 14547.6796 240.5244 -202871.8293 2970.4639 118.3635 0.0000 51971.2310 -108372.1808 298.6794 -160343.4118 -108015.2622 299.1479 33.5562 68.2169 765354.6233 6.4003 6.6765 PRESSURE: 448440 -54.3838 108.579 -38.7493 36.0258 157.98 -54.4926 2.95119 -44.5784 30.5236 GPRESSURE: 448440 16.2016 45.5822 -54.2166 17.5423 174.054 -53.6602 -97.7925 4.93611 7.18343 PRESSAVG: 448440 -37.2977 11.2178 -4.37069 -42.8866 70.6083 49.6367 19.4635 78.2149 -36.5101 GPRESSAVG: 448440 -37.065 15.8275 -6.64142 -49.0643 68.4881 51.5481 6.58936 76.3567 -35.5234 TIMING: 448440 CPU: 1429.47, 0.00309215/step Wall: 1429.47, 0.00309215/step, 0.0442864 hours remaining, 239.968750 MB of memory in use. ENERGY: 448440 4040.5506 20380.3294 14567.4009 245.9749 -202843.9230 2849.1704 111.7100 0.0000 52182.9216 -108465.8652 299.8960 -160648.7869 -108106.0106 299.6000 44.7065 65.8130 765526.7867 -1.0665 -1.3668 PRESSURE: 448480 427.524 119.559 92.6258 70.3377 296.266 168.595 140.823 176.304 99.2922 GPRESSURE: 448480 409.925 65.8091 114.801 93.3094 297.248 165.281 160.835 241.011 192.965 PRESSAVG: 448480 -86.2721 168.452 -50.5437 102.443 159.482 24.5866 -0.859178 34.076 40.1476 GPRESSAVG: 448480 -87.1569 160.371 -48.161 110.317 165.907 24.9456 10.0722 17.9693 36.152 TIMING: 448480 CPU: 1429.59, 0.00310118/step Wall: 1429.59, 0.00310118/step, 0.0443813 hours remaining, 239.968750 MB of memory in use. ENERGY: 448480 3936.5339 20623.2407 14492.7039 245.4703 -203054.8335 3249.1041 118.6025 0.0000 51917.9909 -108471.1872 298.3734 -160389.1781 -108114.4544 299.0315 274.3608 300.0457 764187.6184 37.7857 38.3008 PRESSURE: 448520 -322.442 -54.1684 -270.728 -32.7669 373.61 -30.0619 -215.527 -28.273 506.209 GPRESSURE: 448520 -150.147 -95.4323 -232.675 -126.519 327.241 -23.4899 -198.796 26.1366 463.555 PRESSAVG: 448520 21.8152 -58.7931 -129.619 -74.5954 39.5159 -27.9944 -78.2157 -26.4956 30.9813 GPRESSAVG: 448520 21.2993 -53.7143 -132.072 -76.1105 37.0699 -27.8571 -84.9026 -18.701 32.6244 TIMING: 448520 CPU: 1429.72, 0.0031244/step Wall: 1429.72, 0.0031244/step, 0.0446789 hours remaining, 239.968750 MB of memory in use. ENERGY: 448520 4010.8588 20550.1240 14559.5873 263.9846 -203126.0966 3212.6013 120.1205 0.0000 51963.1537 -108445.6664 298.6330 -160408.8202 -108092.3370 299.1547 185.7924 213.5498 765341.7225 30.7708 30.3312 PRESSURE: 448560 -192.347 222.313 119.114 270.287 -220.949 -54.0046 116.01 -18.8673 94.3634 GPRESSURE: 448560 -194.533 128.261 125.542 265.951 -191.181 57.5405 147.119 -49.2909 146.388 PRESSAVG: 448560 -197.166 -34.7575 -0.666888 3.39511 127.128 -40.3057 30.6616 -17.09 -3.75903 GPRESSAVG: 448560 -194.758 -32.2327 -8.84021 -6.12444 122.469 -37.363 30.4698 -19.28 -0.770665 TIMING: 448560 CPU: 1429.84, 0.00309868/step Wall: 1429.84, 0.00309868/step, 0.0442767 hours remaining, 239.968750 MB of memory in use. ENERGY: 448560 3991.1033 20296.5880 14521.2550 238.7361 -202662.3051 3022.3436 111.4557 0.0000 52047.7984 -108433.0249 299.1194 -160480.8233 -108070.0834 299.2842 -106.3110 -79.7753 766717.7832 -24.5989 -24.3534 PRESSURE: 448600 -530.822 -269.143 -23.7898 -248.299 -215.928 3.44202 -97.475 56.9171 -293.072 GPRESSURE: 448600 -474.537 -250.8 -13.9586 -220.913 -147.365 8.67262 -59.0094 47.1569 -342.393 PRESSAVG: 448600 -53.9138 -114.664 -25.2516 -82.7679 171.571 21.4012 -64.9926 62.9648 6.05005 GPRESSAVG: 448600 -54.7238 -115.059 -16.7371 -72.3764 173.452 15.5391 -49.6315 61.9913 4.0808 TIMING: 448600 CPU: 1429.96, 0.00313055/step Wall: 1429.96, 0.00313056/step, 0.0446974 hours remaining, 239.968750 MB of memory in use. ENERGY: 448600 4043.9888 20547.6137 14524.1033 249.3314 -202801.8198 2928.4608 115.6176 0.0000 51863.2832 -108529.4210 298.0590 -160392.7042 -108165.4128 298.4107 -346.6073 -321.4320 766796.9176 41.2356 40.9362 PRESSURE: 448640 276.754 -125.905 -117.433 -121.838 74.966 -111.843 -184.92 -54.2313 -112.249 GPRESSURE: 448640 265.579 -132.502 -82.6693 -190.211 90.6564 -244.355 -273.96 9.95435 -33.455 PRESSAVG: 448640 -27.7923 -127.525 6.83895 -106.866 -19.9271 -89.0467 -67.7782 -26.7698 -65.6707 GPRESSAVG: 448640 -34.4374 -123.054 2.33461 -117.806 -16.7723 -98.0699 -79.6348 -30.2426 -62.8471 TIMING: 448640 CPU: 1430.09, 0.00311294/step Wall: 1430.09, 0.00311294/step, 0.0444113 hours remaining, 239.968750 MB of memory in use. ENERGY: 448640 3934.5766 20328.9759 14550.5192 263.0587 -202497.4036 2939.1100 111.8528 0.0000 51882.3053 -108487.0053 298.1683 -160369.3106 -108122.6133 298.4945 79.8237 107.5934 767442.6780 -37.7967 -38.0189 PRESSURE: 448680 -356.363 163.084 5.29539 119.315 68.6322 -34.5865 -45.344 2.56989 319.077 GPRESSURE: 448680 -263.738 105.5 32.9662 95.1383 50.7914 -89.0845 -105.444 29.3962 315.544 PRESSAVG: 448680 -37.1892 48.199 7.75909 21.7654 125.758 -73.9582 -50.6416 -23.2195 33.8184 GPRESSAVG: 448680 -32.0541 35.9342 19.7325 24.3585 120.428 -58.1105 -46.2352 -19.2282 34.2118 TIMING: 448680 CPU: 1430.22, 0.00315923/step Wall: 1430.22, 0.00315923/step, 0.0450365 hours remaining, 239.968750 MB of memory in use. ENERGY: 448680 4037.9432 20298.1019 14627.2726 241.9432 -202891.3821 2993.1523 108.2680 0.0000 52234.5337 -108350.1671 300.1926 -160584.7008 -107983.2214 298.4064 10.4486 34.1989 766821.5520 40.7958 40.8619 PRESSURE: 448720 -275.168 24.6079 134.803 -25.7408 47.9474 -70.0071 130.521 -16.8452 -311.387 GPRESSURE: 448720 -209.115 45.7192 103.331 34.4195 21.3018 -86.0369 241.71 52.4136 -275.794 PRESSAVG: 448720 -51.5685 86.8548 59.0009 31.5442 147.175 -132.888 27.4578 -86.7635 0.139092 GPRESSAVG: 448720 -54.3518 91.5291 55.6331 35.0949 148.585 -135.443 24.1746 -85.4326 1.21948 TIMING: 448720 CPU: 1430.34, 0.00315154/step Wall: 1430.34, 0.00315154/step, 0.0448919 hours remaining, 239.988281 MB of memory in use. ENERGY: 448720 4032.7359 20497.8249 14625.4549 255.7670 -202863.6225 3064.0671 114.9717 0.0000 51892.2149 -108380.5862 298.2253 -160272.8011 -108015.3062 298.9870 -179.5361 -154.5357 766466.4242 31.9151 31.8177 PRESSURE: 448760 223.277 110.978 -190.975 51.4296 301.488 134.81 -97.2978 149.916 157.138 GPRESSURE: 448760 276.406 19.8365 -202.724 105.652 310.775 119.921 97.886 45.8206 174.992 PRESSAVG: 448760 12.455 -57.1215 -24.347 -108.522 27.6674 -11.2346 28.1087 27.1682 21.0896 GPRESSAVG: 448760 14.5908 -48.8522 -20.6917 -117.351 26.0636 -19.8995 27.6576 30.5229 20.3545 TIMING: 448760 CPU: 1430.47, 0.00315041/step Wall: 1430.47, 0.00315041/step, 0.0448408 hours remaining, 239.988281 MB of memory in use. ENERGY: 448760 3921.5199 20522.6979 14643.2341 259.5031 -202923.3290 3129.7202 109.6070 0.0000 51938.7871 -108398.2595 298.4929 -160337.0466 -108038.5067 299.5063 227.3008 254.0578 764230.2208 20.4040 20.3363 PRESSURE: 448800 -392.751 -151.799 75.9757 -174.206 429.669 -56.7316 188.683 -51.0376 -170.166 GPRESSURE: 448800 -370.056 -88.5517 114.916 -236.454 400.62 -22.5271 92.3079 -42.9153 -72.5992 PRESSAVG: 448800 -183.396 -53.1409 -49.8117 -94.5166 152.164 -139.569 64.145 -144.089 51.9434 GPRESSAVG: 448800 -185.374 -59.4819 -66.2476 -89.0324 159.168 -136 64.8762 -140.595 48.1405 TIMING: 448800 CPU: 1430.59, 0.00311239/step Wall: 1430.59, 0.00311239/step, 0.0442651 hours remaining, 239.988281 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: 448800 3990.9745 20448.0937 14601.6142 254.2245 -202795.2444 2895.0729 123.1597 0.0000 52035.5614 -108446.5435 299.0491 -160482.1049 -108091.7964 298.8062 -44.4159 -14.0117 765455.7815 6.9040 7.3114 PRESSURE: 448840 -203.115 -286.756 -282.44 -242.005 109.614 58.0185 -183.914 27.2317 -52.5458 GPRESSURE: 448840 -233.526 -221.615 -227.713 -339.809 120.389 -19.452 -159.85 67.0856 41.9664 PRESSAVG: 448840 -214.077 -50.9179 -142.876 -36.8169 62.1659 4.17172 -40.5266 -8.07288 -68.3434 GPRESSAVG: 448840 -217.156 -52.8381 -132.105 -32.1612 59.3742 -4.63425 -48.1102 -10.232 -62.9722 TIMING: 448840 CPU: 1430.72, 0.00310413/step Wall: 1430.72, 0.00310413/step, 0.0441131 hours remaining, 239.988281 MB of memory in use. ENERGY: 448840 4003.9565 20597.6041 14586.6248 243.0460 -202409.4309 2574.0037 115.8093 0.0000 51951.2673 -108337.1192 298.5646 -160288.3865 -107978.7845 298.8312 -48.6826 -23.7234 766247.7394 -73.4183 -73.5848 PRESSURE: 448880 106.759 -217.962 -15.2718 -142.339 -55.8051 -32.8923 15.6413 -53.8682 77.9811 GPRESSURE: 448880 161.723 -193.707 -17.4702 -50.2483 -49.4072 -173.483 53.3808 72.8544 81.9805 PRESSAVG: 448880 -115.307 -185.093 -95.8355 -113.558 88.1536 -103.219 -31.4759 -133.333 40.1819 GPRESSAVG: 448880 -111.291 -183.33 -105.639 -121.019 93.0299 -101.768 -17.8519 -130.442 29.2946 TIMING: 448880 CPU: 1430.84, 0.00313715/step Wall: 1430.84, 0.00313715/step, 0.0445476 hours remaining, 239.988281 MB of memory in use. ENERGY: 448880 4021.0323 20453.9777 14615.6700 233.1348 -202787.9478 2961.8972 118.3316 0.0000 52024.4174 -108359.4868 298.9850 -160383.9042 -108001.7982 299.7689 42.9785 64.7655 765160.3500 4.3428 3.6780 PRESSURE: 448920 -99.9845 165.068 -61.1529 197.366 -95.3498 -39.1661 -16.5623 -31.9046 -308.878 GPRESSURE: 448920 -105.129 129.607 -111.099 180.619 -97.6465 -1.96478 -83.0289 -78.2163 -211.108 PRESSAVG: 448920 -45.0194 -16.2022 -99.2824 38.7628 48.2483 -79.2986 -74.4168 -88.2016 -50.154 GPRESSAVG: 448920 -46.3286 -10.0184 -88.3628 51.6886 40.8564 -71.6666 -82.3942 -99.7008 -41.0992 TIMING: 448920 CPU: 1430.97, 0.00313457/step Wall: 1430.97, 0.00313457/step, 0.0444761 hours remaining, 239.988281 MB of memory in use. ENERGY: 448920 4010.9945 20476.3720 14615.8023 257.3378 -202790.9100 2823.3666 114.3902 0.0000 52061.3056 -108431.3409 299.1970 -160492.6465 -108071.2814 299.1117 -168.0707 -137.9610 765854.5343 -15.6417 -15.5238 PRESSURE: 448960 -17.4052 -91.4607 -314.478 -88.0319 426.759 -204.207 -258.956 -143.975 -172.283 GPRESSURE: 448960 16.4398 -41.1927 -301.955 0.0474197 419.347 -338.172 -295.546 -116.912 -122.465 PRESSAVG: 448960 -127.158 -45.9051 -72.5177 -30.4021 25.9926 -99.6922 -8.5265 -71.4593 -2.0185 GPRESSAVG: 448960 -126.992 -57.0747 -79.0442 -34.6918 33.0617 -96.2243 1.01069 -68.8855 -9.32726 TIMING: 448960 CPU: 1431.09, 0.0031391/step Wall: 1431.09, 0.0031391/step, 0.0445054 hours remaining, 239.988281 MB of memory in use. ENERGY: 448960 3903.9338 20383.5579 14677.4109 243.8551 -202876.3006 3034.6935 118.5642 0.0000 52141.6825 -108372.6026 299.6590 -160514.2851 -108001.0388 298.7477 79.0235 104.4407 765465.0433 -34.3945 -34.4192 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: 449000 -173.766 78.5383 -168.816 53.0433 -299.082 175.096 -217.094 251.437 237.424 GPRESSURE: 449000 -240.698 61.7584 -196.966 -190.575 -106.148 22.2799 -153.712 349.722 188.569 PRESSAVG: 449000 -167.512 -0.937291 37.2948 -18.3481 90.5419 -33.9898 32.2293 44.8651 32.1705 GPRESSAVG: 449000 -171.224 1.445 44.8756 -12.0475 85.6374 -42.7044 17.5882 45.8995 40.3351 TIMING: 449000 CPU: 1431.33, 0.00596737/step Wall: 1431.33, 0.00596736/step, 0.0845376 hours remaining, 239.988281 MB of memory in use. ENERGY: 449000 4025.9725 20444.1623 14704.5840 243.2705 -203166.1886 3032.9597 120.4077 0.0000 52175.8601 -108418.9718 299.8554 -160594.8320 -108060.2253 299.8428 -78.4745 -52.7591 765760.7279 -14.9334 -15.0838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 449000 PRESSURE: 449040 114.613 92.1895 73.7935 18.3268 -63.4634 -66.6039 46.187 -4.56017 166.859 GPRESSURE: 449040 150.383 95.6751 25.4171 50.4603 -32.2188 -70.6422 34.7643 47.8709 180.725 PRESSAVG: 449040 -49.285 9.14221 4.37295 -37.5167 51.8888 -30.6351 -48.9592 51.1182 9.98931 GPRESSAVG: 449040 -44.086 6.40584 -1.34328 -46.3489 53.0437 -23.6444 -42.3694 50.6994 3.89405 TIMING: 449040 CPU: 1431.47, 0.00343869/step Wall: 1431.47, 0.0034387/step, 0.0486767 hours remaining, 240.273438 MB of memory in use. ENERGY: 449040 3992.8906 20382.9490 14578.1786 246.3984 -203395.9502 3157.1396 111.1971 0.0000 52506.0683 -108421.1286 301.7531 -160927.1969 -108053.2481 300.1499 72.6695 99.6297 765474.8774 4.1977 4.2839 PRESSURE: 449080 -266.333 114.363 -389.921 49.8055 -197.993 -65.6553 -369.587 -69.7617 -194.244 GPRESSURE: 449080 -200.224 255.372 -498.735 53.1382 -227.324 -85.7073 -335.927 -170.249 -158.407 PRESSAVG: 449080 65.173 75.1407 -25.4555 -8.74943 -33.985 -125.414 -21.2558 -98.1935 66.6603 GPRESSAVG: 449080 66.2146 89.5205 -28.7191 -10.9267 -34.7664 -129.696 -16.2403 -104.396 66.8838 TIMING: 449080 CPU: 1431.6, 0.00315894/step Wall: 1431.6, 0.00315894/step, 0.0446815 hours remaining, 240.273438 MB of memory in use. ENERGY: 449080 3977.1537 20510.5974 14569.6371 240.0421 -202806.8182 2911.6208 106.0227 0.0000 52042.4196 -108449.3249 299.0885 -160491.7445 -108090.3947 300.3222 -219.5231 -195.3183 766464.4909 32.6161 32.7773 PRESSURE: 449120 0.599275 154.763 6.74745 129.555 9.45057 -81.0934 8.83988 -157.308 -196.163 GPRESSURE: 449120 33.5528 155.837 88.1734 99.5759 4.75347 -121.409 -49.4759 -128.662 -138.334 PRESSAVG: 449120 -79.979 89.0832 -71.6246 50.1012 -12.2449 -87.6501 -54.0866 -127.53 -47.0417 GPRESSAVG: 449120 -82.1738 80.4076 -71.3839 55.0786 -14.238 -77.9146 -56.3357 -120.839 -44.7436 TIMING: 449120 CPU: 1431.72, 0.00312736/step Wall: 1431.72, 0.00312736/step, 0.0442001 hours remaining, 240.273438 MB of memory in use. ENERGY: 449120 4010.1372 20491.6042 14623.7508 261.4921 -202899.4325 2985.1078 107.4807 0.0000 51992.1523 -108427.7074 298.7996 -160419.8597 -108070.0602 298.9622 -62.0378 -33.3426 766080.8205 -46.4219 -47.0518 PRESSURE: 449160 111.613 -56.2216 41.1227 -44.0071 505.591 -12.3221 69.5614 -166.732 50.0202 GPRESSURE: 449160 168.683 20.4976 -5.26081 0.0996012 463.385 -51.656 82.5458 -174.508 106.399 PRESSAVG: 449160 -78.8582 -41.531 14.5974 -52.11 195.44 12.1064 31.1439 -118.146 62.5448 GPRESSAVG: 449160 -82.8654 -44.0301 11.9807 -53.6444 192.591 -0.549551 26.5488 -108.193 68.8439 TIMING: 449160 CPU: 1431.85, 0.00313269/step Wall: 1431.85, 0.00313269/step, 0.0442405 hours remaining, 240.273438 MB of memory in use. ENERGY: 449160 4033.7044 20620.8256 14592.3514 252.9397 -203134.6225 3099.6910 111.7436 0.0000 52070.4483 -108352.9185 299.2496 -160423.3668 -108000.0731 299.5894 222.4083 246.1556 764912.5163 59.7089 59.5232 PRESSURE: 449200 25.1716 -183.42 167.459 -191.062 311.14 -6.7019 202.555 -155.758 192.951 GPRESSURE: 449200 126.492 -198.688 212.635 -258.856 379.107 8.42185 243.654 -107.784 94.3714 PRESSAVG: 449200 -196.747 -97.2152 -38.1172 -91.6945 155.028 131.49 -9.95642 -36.3877 -67.995 GPRESSAVG: 449200 -189.737 -84.7826 -34.4674 -93.4415 165.168 136.509 1.58592 -48.2579 -85.0698 TIMING: 449200 CPU: 1431.97, 0.00315069/step Wall: 1431.97, 0.00315069/step, 0.0444597 hours remaining, 240.273438 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: 449200 4001.1606 20503.6134 14607.7124 254.5319 -202999.8784 2970.6356 107.7769 0.0000 52206.6056 -108347.8420 300.0321 -160554.4476 -107991.2186 299.6640 176.4209 199.9900 765650.0167 -36.5714 -36.5461 PRESSURE: 449240 144.235 -278.668 -39.0743 -270.789 82.1692 122.402 51.0894 59.5803 -254.108 GPRESSURE: 449240 146.887 -155.103 -124.67 -191.204 148.797 178.94 98.0877 -61.7574 -232.223 PRESSAVG: 449240 -24.1339 -65.3551 -58.7392 -62.3697 17.8044 -17.2102 8.44521 -130.095 -4.35356 GPRESSAVG: 449240 -26.0234 -82.2124 -53.6181 -66.532 11.6929 -8.9265 1.1912 -134.426 4.4755 TIMING: 449240 CPU: 1432.1, 0.0031325/step Wall: 1432.1, 0.0031325/step, 0.0441683 hours remaining, 240.273438 MB of memory in use. ENERGY: 449240 4019.5921 20485.0936 14562.7941 259.9926 -202960.0872 3171.0431 116.6222 0.0000 52024.7886 -108320.1609 298.9872 -160344.9495 -107960.7142 298.9246 -9.2346 21.1537 766267.3432 -3.5610 -3.2850 PRESSURE: 449280 -334.143 29.9698 -210.046 47.4489 29.0001 -170.114 -177.782 -174.416 40.012 GPRESSURE: 449280 -229.22 54.4038 -184.023 47.4136 -11.5195 -128.578 -132.959 -84.325 53.3777 PRESSAVG: 449280 -81.5393 -120.609 -156.438 -110.442 90.9889 -23.3858 -84.1861 -53.8811 -59.0522 GPRESSAVG: 449280 -87.1278 -114.732 -145.105 -97.2001 97.6908 -31.9919 -88.1019 -48.814 -60.7028 TIMING: 449280 CPU: 1432.22, 0.00312135/step Wall: 1432.22, 0.00312135/step, 0.0439763 hours remaining, 240.273438 MB of memory in use. ENERGY: 449280 4029.5014 20440.2003 14560.4215 266.5366 -202754.7470 2966.2704 126.7546 0.0000 52100.4238 -108264.6383 299.4219 -160365.0621 -107905.5656 299.5000 -88.3771 -62.4538 767016.8656 -16.5342 -16.7133 PRESSURE: 449320 -626.73 -142.737 34.967 -120.33 -288.11 -65.1508 53.5375 -12.5789 -105.001 GPRESSURE: 449320 -489.139 -108.73 20.2842 -105.475 -332.844 7.4778 108.775 -58.8223 -124.059 PRESSAVG: 449320 74.1822 29.2887 -16.6865 48.9644 74.9335 -99.5299 1.83911 -62.8587 5.09317 GPRESSAVG: 449320 80.4744 21.1268 -31.2583 44.4384 61.4924 -91.3113 4.88008 -72.2064 11.019 TIMING: 449320 CPU: 1432.35, 0.00314448/step Wall: 1432.35, 0.00314448/step, 0.0442674 hours remaining, 240.273438 MB of memory in use. ENERGY: 449320 4080.9137 20391.1744 14570.4837 273.2687 -202856.5555 2968.2307 126.6173 0.0000 52225.9434 -108219.9236 300.1432 -160445.8670 -107861.7184 299.4670 -339.9470 -315.3474 766224.3323 51.4030 50.9953 PRESSURE: 449360 7.95664 -11.2592 -30.1396 -9.59333 45.7181 -80.1589 -65.7667 -64.9061 -486.617 GPRESSURE: 449360 -9.30637 -34.3351 -31.6771 34.6695 139.186 -81.2617 32.0406 -124.763 -477.759 PRESSAVG: 449360 -7.62142 -1.46877 -11.4201 11.6756 -37.4383 -142.29 -19.893 -110.626 65.8962 GPRESSAVG: 449360 -11.3167 12.9589 -10.0369 10.2102 -27.3994 -159.168 -24.5164 -100.39 62.2412 TIMING: 449360 CPU: 1432.47, 0.00315729/step Wall: 1432.47, 0.00315729/step, 0.0444125 hours remaining, 240.273438 MB of memory in use. ENERGY: 449360 3999.9639 20432.2306 14544.6710 254.6476 -202961.7374 3098.6163 108.2259 0.0000 52253.5445 -108269.8375 300.3018 -160523.3820 -107911.4615 299.8870 -144.3140 -115.9597 766172.4424 6.9455 7.8417 PRESSURE: 449400 -169.026 -75.3095 285.702 -92.4429 -203.944 -79.3627 277.948 -81.7213 50.828 GPRESSURE: 449400 -175.183 -21.2678 349.249 -93.3227 -84.6045 -69.7472 152.209 -93.9733 17.7085 PRESSAVG: 449400 -11.631 -27.6176 48.5579 -36.7952 -56.9527 -20.4871 27.0417 -24.9983 -80.2728 GPRESSAVG: 449400 -12.1973 -38.5927 44.9122 -31.8793 -61.0808 -6.0214 26.9845 -36.2111 -77.2253 TIMING: 449400 CPU: 1432.6, 0.00312047/step Wall: 1432.6, 0.00312047/step, 0.0438599 hours remaining, 240.273438 MB of memory in use. ENERGY: 449400 3953.3917 20317.4077 14609.7889 266.3159 -202446.7617 2789.3507 110.8267 0.0000 52131.3697 -108268.3104 299.5997 -160399.6801 -107900.1395 299.9624 -107.3807 -80.6930 767150.7125 -49.6188 -50.1678 PRESSURE: 449440 66.0321 69.2815 -339.394 -13.4009 184.881 28.5837 -311.713 84.157 39.2785 GPRESSURE: 449440 118.528 80.5871 -304.196 -180.059 258.03 -58.73 -240.503 49.1611 21.258 PRESSAVG: 449440 -117.96 -56.7976 -36.632 -105.615 25.9452 -80.2284 -18.1884 -56.1918 -46.3733 GPRESSAVG: 449440 -114.074 -39.8673 -32.2739 -119.366 28.2308 -87.9474 -7.88835 -50.6878 -51.2132 TIMING: 449440 CPU: 1432.72, 0.00309764/step Wall: 1432.72, 0.00309765/step, 0.0435047 hours remaining, 240.273438 MB of memory in use. ENERGY: 449440 4061.7794 20454.0964 14561.6092 257.2572 -203059.4542 3053.4457 112.5594 0.0000 52186.7127 -108371.9943 299.9178 -160558.7069 -108017.6473 299.7825 96.7304 132.6054 765223.4729 -46.1292 -45.6856 PRESSURE: 449480 144.546 84.8904 116.184 6.81724 -188.438 122.545 188.391 111.719 86.9321 GPRESSURE: 449480 133.781 155.501 64.5075 6.16754 -146.048 9.09891 153.511 54.621 111.418 PRESSAVG: 449480 8.82691 117.434 -64.3228 35.0896 23.3058 -11.8054 -16.7888 20.4697 -36.4979 GPRESSAVG: 449480 1.24699 110.095 -64.3608 46.3016 23.2496 -10.7698 -28.1523 22.2675 -31.5106 TIMING: 449480 CPU: 1432.85, 0.0031479/step Wall: 1432.85, 0.0031479/step, 0.0441755 hours remaining, 240.273438 MB of memory in use. ENERGY: 449480 3984.4517 20504.2516 14520.4015 251.7580 -202795.6828 2960.0653 117.2676 0.0000 51988.3067 -108469.1804 298.7775 -160457.4871 -108102.2764 299.5615 14.3465 33.0501 764908.0950 -1.4550 -2.3380 PRESSURE: 449520 -219.589 196.843 -335.678 121.211 238.519 101.045 -203.418 24.5637 85.1528 GPRESSURE: 449520 -213.389 199.316 -302.046 225.686 351.019 112.585 -146.358 -56.6623 63.8836 PRESSAVG: 449520 -15.5794 148.078 -115.943 76.0498 77.6722 144.383 -19.4594 87.2972 37.3868 GPRESSAVG: 449520 -13.6815 141.372 -114.953 78.6321 79.3107 144.273 -8.18697 88.8661 35.9269 TIMING: 449520 CPU: 1432.98, 0.00315717/step Wall: 1432.98, 0.00315717/step, 0.0442706 hours remaining, 240.273438 MB of memory in use. ENERGY: 449520 4004.6076 20477.6510 14637.4958 276.3516 -202802.9851 2940.1872 112.6248 0.0000 51959.7290 -108394.3382 298.6133 -160354.0672 -108021.8814 299.0233 34.6941 67.1711 765111.2153 33.1599 33.8520 PRESSURE: 449560 58.5175 230.806 -54.378 179.264 366.827 -127.012 110.152 -177.764 408.357 GPRESSURE: 449560 61.8465 95.8986 -112.614 249.642 463.34 -38.0853 140.41 -126.39 357.552 PRESSAVG: 449560 -179.77 61.4699 -173.744 -5.22086 123.642 -7.39674 -12.8476 -74.5645 -23.1255 GPRESSAVG: 449560 -177.466 61.2196 -178.627 -5.84622 117.627 -3.35922 -22.6424 -78.7677 -20.5656 TIMING: 449560 CPU: 1433.1, 0.00315346/step Wall: 1433.1, 0.00315346/step, 0.0441835 hours remaining, 240.273438 MB of memory in use. ENERGY: 449560 3949.1724 20438.8829 14550.8930 241.3994 -202862.4631 3058.0207 108.7434 0.0000 52048.1686 -108467.1828 299.1215 -160515.3514 -108100.2163 298.8469 277.9005 294.2464 764645.8562 -26.4179 -26.8017 PRESSURE: 449600 -95.7953 139.127 -199.481 110.146 115.81 29.3312 -56.655 27.505 -189.9 GPRESSURE: 449600 -50.0192 55.1495 -187.316 112.197 118.165 -12.0555 -87.34 -149.319 -139.047 PRESSAVG: 449600 56.4698 94.5519 -205.83 54.6823 -69.2162 -93.0466 -54.7782 -109.312 1.52955 GPRESSAVG: 449600 58.3714 94.9702 -203.334 56.5759 -64.5866 -92.6116 -54.753 -103.726 -7.00908 TIMING: 449600 CPU: 1433.23, 0.00313863/step Wall: 1433.23, 0.00313863/step, 0.0439409 hours remaining, 240.273438 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: 449600 3936.1253 20430.4974 14578.5242 251.3985 -202926.0623 2911.0196 105.5619 0.0000 52203.0643 -108509.8712 300.0117 -160712.9355 -108131.6212 298.6117 -56.6283 -23.6340 765240.9951 -3.7389 -4.4081 PRESSURE: 449640 -285.783 206.144 21.5807 159.206 -131.039 -107.639 104.729 -134.502 -107.368 GPRESSURE: 449640 -246.731 57.9591 -3.59165 165.017 -116.161 -102.685 71.6168 -240.667 -101.794 PRESSAVG: 449640 55.4527 137.62 -105.058 105.223 -124.792 -38.9127 9.41903 -62.3669 -52.1895 GPRESSAVG: 449640 47.704 146.567 -100.293 100.108 -129.318 -40.7516 13.6789 -64.6677 -39.5327 TIMING: 449640 CPU: 1433.35, 0.00314114/step Wall: 1433.35, 0.00314113/step, 0.043941 hours remaining, 240.273438 MB of memory in use. ENERGY: 449640 3982.4455 20381.8670 14614.8767 250.5501 -202567.6229 2843.0642 116.7530 0.0000 51893.4315 -108484.6350 298.2323 -160378.0665 -108113.3062 298.4656 -174.7298 -154.8951 765910.0458 -40.5095 -40.3823 PRESSURE: 449680 19.9902 -155.814 -291.305 -122.57 -26.4297 97.5005 -287.137 47.0222 -245.839 GPRESSURE: 449680 5.98438 -247.678 -268.843 -91.3784 33.1992 98.658 -202.358 -8.13182 -221.976 PRESSAVG: 449680 93.7682 7.33699 -133.794 -1.67546 -43.0636 11.7339 -89.6162 -27.847 33.21 GPRESSAVG: 449680 94.7787 -5.00065 -137.645 1.12329 -46.2796 13.8157 -89.4928 -33.4275 32.1923 TIMING: 449680 CPU: 1433.48, 0.00312583/step Wall: 1433.48, 0.00312583/step, 0.0436922 hours remaining, 240.273438 MB of memory in use. ENERGY: 449680 4015.5264 20554.3369 14607.8368 229.2909 -203275.3804 3316.3382 117.1354 0.0000 52095.2499 -108339.6659 299.3921 -160434.9157 -107987.9412 299.5248 -84.0929 -60.9308 765407.9270 27.9715 26.8971 PRESSURE: 449720 309.93 -69.0518 160.77 -21.8194 199.639 -38.4376 133.635 -21.2962 -118.638 GPRESSURE: 449720 341.674 -50.9844 80.7005 -75.2308 190.025 33.3045 171.213 -12.3667 -77.6075 PRESSAVG: 449720 118.619 -76.9587 16.2963 -31.1682 -64.1282 37.7995 4.84287 11.93 15.719 GPRESSAVG: 449720 121.651 -64.3387 11.5813 -37.1687 -58.0517 30.6058 7.66488 20.8458 9.41224 TIMING: 449720 CPU: 1433.6, 0.00313222/step Wall: 1433.6, 0.00313222/step, 0.0437467 hours remaining, 240.273438 MB of memory in use. ENERGY: 449720 3959.9569 20456.4467 14598.4643 240.4265 -202859.4395 3146.9964 116.7391 0.0000 52000.4950 -108339.9145 298.8476 -160340.4095 -107977.1645 299.3082 130.3102 151.3636 764281.6258 23.4034 24.3371 PRESSURE: 449760 -251.492 -102.834 -100.535 -62.0664 -261.018 -32.5267 -148.773 -8.27108 254.824 GPRESSURE: 449760 -174.62 -77.8859 -64.8789 -41.9411 -187.276 -48.4596 -42.2133 -67.118 185.123 PRESSAVG: 449760 -37.275 -116.889 -26.2622 -71.0317 31.8557 -14.49 -63.693 17.4812 -13.5507 GPRESSAVG: 449760 -32.8316 -126.04 -17.0009 -63.4189 28.9225 -6.64247 -66.1423 6.57694 -17.3174 TIMING: 449760 CPU: 1433.73, 0.00312633/step Wall: 1433.73, 0.00312633/step, 0.0436297 hours remaining, 240.273438 MB of memory in use. ENERGY: 449760 3960.6656 20579.7313 14559.2339 238.8790 -202902.3562 3046.6582 109.0399 0.0000 52032.0049 -108376.1434 299.0286 -160408.1483 -108011.4590 299.0585 -85.8953 -58.9241 764401.5890 -6.3233 -7.0755 PRESSURE: 449800 -235.484 68.2046 129.796 103.404 0.147136 -161.357 63.6 -191.194 -72.5085 GPRESSURE: 449800 -186.117 74.9358 145.392 -20.3742 79.0663 -117.767 84.9258 -246.96 -105.156 PRESSAVG: 449800 -36.6573 76.2819 20.6751 117.992 -35.3328 -94.7755 -27.9482 -109.371 19.344 GPRESSAVG: 449800 -41.531 81.1946 9.73038 106.506 -31.3922 -97.8564 -19.6487 -102.303 21.3393 TIMING: 449800 CPU: 1433.85, 0.00312695/step Wall: 1433.85, 0.00312695/step, 0.0436036 hours remaining, 240.273438 MB of memory in use. ENERGY: 449800 3952.8375 20494.4047 14616.7880 250.6303 -202504.2904 2556.7887 119.7689 0.0000 52137.1343 -108375.9381 299.6328 -160513.0724 -108014.5978 299.5299 -102.6152 -70.7355 764060.4138 -17.5487 -17.1946 PRESSURE: 449840 -50.5522 -172.817 149.288 -129.136 -26.6976 227.441 49.0052 206.477 3.87772 GPRESSURE: 449840 -57.2001 -88.3449 129.784 -116.375 -39.3107 290.175 60.7684 232.105 118.524 PRESSAVG: 449840 -145.896 23.8868 194.177 64.818 20.5951 115.383 107.099 85.7097 38.2737 GPRESSAVG: 449840 -140.998 25.4834 207.263 65.8341 15.9121 109.408 91.4349 81.5701 38.5964 TIMING: 449840 CPU: 1433.98, 0.00316574/step Wall: 1433.98, 0.00316574/step, 0.0441092 hours remaining, 240.273438 MB of memory in use. ENERGY: 449840 3997.1819 20448.3665 14574.7525 248.5433 -202654.9552 2689.2518 106.7073 0.0000 52269.5521 -108320.5999 300.3938 -160590.1520 -107955.9690 299.5373 -24.4574 7.3376 762816.9693 -29.0092 -28.8297 PRESSURE: 449880 -375.958 38.8008 168.809 79.9329 103.403 210.042 63.0521 185.728 -341.815 GPRESSURE: 449880 -273.342 109.625 63.3343 -31.2154 65.382 127.434 -13.7881 195.154 -342.903 PRESSAVG: 449880 102.736 -127.017 145.17 -81.6129 -27.087 122.662 54.2397 113.441 -50.3887 GPRESSAVG: 449880 98.9425 -128.969 133.863 -82.3054 -22.0249 127.52 61.7485 123.278 -52.7084 TIMING: 449880 CPU: 1434.1, 0.00313415/step Wall: 1434.1, 0.00313415/step, 0.0436344 hours remaining, 240.273438 MB of memory in use. ENERGY: 449880 3980.2727 20513.0284 14564.7903 253.4246 -202477.7323 2508.3932 113.7751 0.0000 52286.9214 -108257.1266 300.4937 -160544.0480 -107893.4234 300.1641 -204.7900 -183.6210 763620.2343 8.4201 8.0697 PRESSURE: 449920 -227.786 46.1153 189.692 38.4772 -347.149 186.128 145.773 133.557 -250.286 GPRESSURE: 449920 -185.282 32.6946 208.211 141.58 -336.006 275.524 125.135 49.5645 -223.241 PRESSAVG: 449920 26.0559 -68.1062 208.649 -52.1273 -46.4226 105.406 120.965 48.9558 32.8873 GPRESSAVG: 449920 20.8593 -67.5793 212.906 -44.4563 -46.9177 111.671 115.566 42.1168 37.7455 TIMING: 449920 CPU: 1434.23, 0.00313932/step Wall: 1434.23, 0.00313932/step, 0.0436714 hours remaining, 240.273438 MB of memory in use. ENERGY: 449920 3982.7661 20459.8946 14636.6675 258.0455 -202258.6123 2469.6817 128.3811 0.0000 52047.7770 -108275.3988 299.1193 -160323.1758 -107917.8896 299.8437 -275.0736 -248.1762 765719.0359 4.1736 3.8957 PRESSURE: 449960 -180.766 -131.682 126.847 -151.416 324.047 93.1209 119.856 24.084 310.108 GPRESSURE: 449960 -125.943 -76.8496 49.5675 -84.2163 337.671 63.8696 125.434 -53.7057 326.26 PRESSAVG: 449960 5.68179 46.3512 94.5315 28.4688 7.81325 47.7802 60.2863 -14.2386 -65.2372 GPRESSAVG: 449960 9.19674 47.7568 89.3207 29.1563 2.6997 40.0408 60.3082 -9.51849 -63.6552 TIMING: 449960 CPU: 1434.36, 0.00314528/step Wall: 1434.36, 0.00314527/step, 0.0437193 hours remaining, 240.273438 MB of memory in use. ENERGY: 449960 3976.8273 20548.9091 14597.4492 257.6262 -202606.4975 2823.8236 114.0112 0.0000 52039.3959 -108248.4551 299.0711 -160287.8510 -107889.7349 299.3742 151.1294 179.3291 763600.3199 -17.2474 -17.2529 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: 450000 578.171 177.923 56.0253 164.338 118.817 133.122 115.118 112.55 16.0803 GPRESSURE: 450000 436.102 174.034 119.489 73.0418 207.498 135.583 58.3583 117.736 145.02 PRESSAVG: 450000 -0.955629 -30.7052 68.7425 -46.8325 -43.247 -5.57348 98.4164 -45.3957 19.0051 GPRESSAVG: 450000 -5.95876 -39.2004 73.6281 -51.9804 -39.6382 -6.35681 94.2631 -49.8281 19.6547 TIMING: 450000 CPU: 1434.71, 0.00885168/step Wall: 1434.71, 0.00885169/step, 0.12294 hours remaining, 240.398438 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: 450000 3945.2868 20676.0127 14614.4591 270.3468 -202721.2273 2913.3432 99.1986 0.0000 51928.3073 -108274.2728 298.4327 -160202.5800 -107925.3968 299.4165 237.6895 262.8734 763678.3258 -8.3992 -8.6474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 PRESSURE: 450040 245.233 -7.75245 42.7562 -20.4401 96.3375 -30.3415 116.472 -44.1196 -125.412 GPRESSURE: 450040 345.403 36.0868 -30.1493 -8.77879 102.7 -54.9242 60.2528 -25.1629 -156.495 PRESSAVG: 450040 85.3312 43.0645 -85.4225 28.8648 -4.42416 22.0588 -19.2872 -3.01662 27.2372 GPRESSAVG: 450040 91.7213 45.0564 -89.1778 32.3293 -8.47483 23.4574 -5.21561 2.54744 26.873 TIMING: 450040 CPU: 1434.85, 0.00354414/step Wall: 1434.85, 0.00354414/step, 0.0491848 hours remaining, 240.398438 MB of memory in use. ENERGY: 450040 3996.0523 20650.3540 14565.9242 259.9259 -202864.7997 2933.1977 112.2307 0.0000 52123.2196 -108223.8952 299.5529 -160347.1148 -107857.9842 299.9857 72.0527 97.2026 763481.7553 36.0481 36.7065 PRESSURE: 450080 285.499 -39.3372 23.2183 -43.0278 -10.136 -65.537 93.9058 -41.6736 427.714 GPRESSURE: 450080 200.384 -111.587 130.12 -40.9655 182.588 -62.8579 276.243 -56.2119 392.76 PRESSAVG: 450080 78.343 -55.1439 -51.9775 -64.3198 9.40183 -46.6898 22.8075 -35.6475 -73.0144 GPRESSAVG: 450080 77.9703 -44.1444 -46.806 -70.5736 16.0022 -34.6109 20.5405 -45.3968 -80.5637 TIMING: 450080 CPU: 1434.98, 0.00315616/step Wall: 1434.98, 0.00315616/step, 0.0437655 hours remaining, 240.398438 MB of memory in use. ENERGY: 450080 4082.1283 20412.2035 14604.9823 234.4182 -202812.2839 3150.1460 106.3356 0.0000 52033.7645 -108188.3055 299.0388 -160222.0700 -107830.1560 299.8699 234.3589 258.5772 763022.9593 4.9102 4.4696 PRESSURE: 450120 -402.266 -133.748 -63.8214 -90.1977 -19.3174 255.012 -48.5325 262.458 -128.832 GPRESSURE: 450120 -368.079 -90.3697 -52.3966 -12.9772 39.8516 207.446 -261.918 181.262 -143.457 PRESSAVG: 450120 -111.53 -29.582 -15.0949 -8.61774 11.7192 11.2256 26.3488 35.1233 55.9741 GPRESSAVG: 450120 -114.664 -37.4395 -10.6773 2.53061 8.09193 2.45853 24.5019 37.6825 63.9761 TIMING: 450120 CPU: 1435.11, 0.00318217/step Wall: 1435.11, 0.00318217/step, 0.0440907 hours remaining, 240.398438 MB of memory in use. ENERGY: 450120 4089.3688 20424.0735 14622.9326 247.3827 -202606.5548 2696.7868 105.5583 0.0000 52254.8381 -108165.6141 300.3093 -160420.4522 -107810.9432 300.1302 -183.4721 -157.2281 764684.1959 -14.6124 -14.1987 PRESSURE: 450160 10.2771 34.0592 -189.822 96.8445 -287.686 -112.747 -176.262 -139.088 70.1975 GPRESSURE: 450160 8.95948 26.7077 -183.293 1.96735 -238.258 -94.4934 -218.586 -29.7458 90.5782 PRESSAVG: 450160 -85.0511 -35.2048 -14.9325 22.1318 15.8978 30.6659 -11.0675 17.4493 -1.01273 GPRESSAVG: 450160 -82.9294 -37.5661 -24.3652 13.8539 15.4073 36.5061 -12.7811 26.4083 -2.77575 TIMING: 450160 CPU: 1435.23, 0.00313987/step Wall: 1435.23, 0.00313987/step, 0.0434698 hours remaining, 240.398438 MB of memory in use. ENERGY: 450160 4021.0005 20372.6221 14575.9953 254.1760 -202450.8705 2752.3393 112.7962 0.0000 52112.7996 -108249.1415 299.4930 -160361.9410 -107883.6783 300.0366 -69.0705 -46.2401 764969.6657 -23.3887 -23.4326 PRESSURE: 450200 40.1798 -41.7627 169.398 24.7382 -156.768 99.7719 208.404 97.6687 72.3551 GPRESSURE: 450200 -6.42503 -33.8872 169.268 23.166 -144.51 79.8747 310.699 11.6222 178.549 PRESSAVG: 450200 47.9893 -23.3497 49.41 47.7703 -18.3201 61.8487 72.9525 46.3921 14.3541 GPRESSAVG: 450200 45.4529 -22.5013 51.0404 48.2198 -19.6578 45.003 72.159 46.6401 17.1569 TIMING: 450200 CPU: 1435.36, 0.00315646/step Wall: 1435.36, 0.00315646/step, 0.0436643 hours remaining, 240.398438 MB of memory in use. ENERGY: 450200 4015.5992 20570.8634 14602.7514 254.5648 -202463.2782 2657.9183 123.7496 0.0000 51934.0704 -108303.7612 298.4658 -160237.8315 -107928.5845 299.7089 -14.7443 9.2045 763872.3540 14.6744 14.3173 PRESSURE: 450240 218.652 -46.9287 -80.6934 -20.3201 -22.6125 -130.772 10.2281 -67.759 87.3984 GPRESSURE: 450240 264.562 73.921 -172.545 -109.922 19.3938 -117.001 29.6638 11.0889 71.639 PRESSAVG: 450240 -45.9042 -94.3365 21.1748 -54.1703 41.3042 -36.1042 91.4937 11.0401 -51.1665 GPRESSAVG: 450240 -38.9097 -89.7992 22.8762 -39.424 42.6017 -28.9468 87.802 8.33665 -58.6706 TIMING: 450240 CPU: 1435.48, 0.00312157/step Wall: 1435.48, 0.00312158/step, 0.0431471 hours remaining, 240.398438 MB of memory in use. ENERGY: 450240 4018.6773 20440.5125 14565.0281 230.1457 -202911.6484 3002.6235 121.7894 0.0000 52150.5667 -108382.3052 299.7100 -160532.8719 -108009.5975 299.1614 94.4791 118.5317 763929.0090 -18.5888 -18.3262 PRESSURE: 450280 -49.9055 -100.518 -159.531 -100.78 136.214 274.944 -85.9607 327.847 -66.2594 GPRESSURE: 450280 -77.922 -95.9638 -92.1462 -114.029 196.029 244.815 -20.67 207.147 -14.2051 PRESSAVG: 450280 -19.3796 -76.3056 -141.552 -63.1685 -39.9894 -7.8578 -67.0667 46.7331 -7.5884 GPRESSAVG: 450280 -23.6596 -86.2389 -146.227 -66.5672 -37.5537 -3.93828 -62.5909 42.2847 -5.52161 TIMING: 450280 CPU: 1435.61, 0.00313033/step Wall: 1435.61, 0.00313032/step, 0.0432332 hours remaining, 240.398438 MB of memory in use. ENERGY: 450280 3988.4022 20488.8694 14595.4275 248.0686 -202789.5067 2883.0942 118.4331 0.0000 51981.3377 -108485.8741 298.7375 -160467.2117 -108120.3765 299.2656 6.6829 34.6339 764521.2280 -22.3191 -22.2450 PRESSURE: 450320 -211.274 -149.651 -66.5428 -127.746 -31.3659 -239.161 13.5273 -229.685 263.657 GPRESSURE: 450320 -222.88 -163.022 -76.5125 -153.089 56.7412 -90.5662 -161.05 -236.644 271.157 PRESSAVG: 450320 -62.0336 15.4338 -14.9661 28.5817 117.014 -62.137 64.1084 -29.5874 26.0292 GPRESSAVG: 450320 -57.8734 14.0234 -16.8705 18.4761 115.159 -59.3268 64.7202 -34.7003 24.6061 TIMING: 450320 CPU: 1435.73, 0.0031264/step Wall: 1435.73, 0.0031264/step, 0.0431443 hours remaining, 240.398438 MB of memory in use. ENERGY: 450320 4015.2273 20371.7824 14545.6461 244.2084 -202417.6092 2679.9046 118.7810 0.0000 51994.3140 -108447.7453 298.8120 -160442.0594 -108095.8044 298.9342 7.0056 35.0060 765018.8454 27.0034 27.2971 PRESSURE: 450360 -337.692 164.287 -81.6908 212.584 62.0112 108.908 -32.4543 96.0679 -78.0559 GPRESSURE: 450360 -235.95 163.956 -92.975 157.301 13.7133 136.705 121.989 13.21 -50.7581 PRESSAVG: 450360 12.8537 -5.12972 -60.3015 28.5923 11.5974 -29.8345 14.9049 -33.6402 -15.6027 GPRESSAVG: 450360 13.8901 -1.65368 -55.6546 37.6036 9.75257 -29.0895 12.8759 -21.2742 -15.2526 TIMING: 450360 CPU: 1435.86, 0.00311778/step Wall: 1435.86, 0.00311778/step, 0.0429907 hours remaining, 240.398438 MB of memory in use. ENERGY: 450360 3981.4841 20327.2943 14562.9738 245.1387 -202678.4678 2660.5697 105.7082 0.0000 52302.4293 -108492.8697 300.5828 -160795.2991 -108125.1281 298.9326 -117.9123 -90.9984 764920.5806 2.9495 2.7967 PRESSURE: 450400 -158.931 -7.38983 32.0142 89.1033 -198.495 -439.54 22.5307 -337.785 -17.8945 GPRESSURE: 450400 -191.602 -93.4148 -39.2286 19.2843 -71.6795 -493.653 45.3346 -128.154 -44.1987 PRESSAVG: 450400 31.1022 -87.162 29.7621 -11.9284 94.8571 -125.136 36.3732 -73.1689 48.9326 GPRESSAVG: 450400 28.8162 -80.6138 34.2367 -16.7387 95.8046 -127.629 37.1755 -70.5918 50.5472 TIMING: 450400 CPU: 1435.98, 0.0031035/step Wall: 1435.98, 0.00310349/step, 0.0427593 hours remaining, 240.398438 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: 450400 3971.5914 20464.7443 14639.1219 264.2412 -202463.1575 2719.8083 107.0859 0.0000 51890.8930 -108405.6714 298.2177 -160296.5644 -108045.7996 298.9081 -125.1068 -102.4933 764673.1105 58.2973 58.3894 PRESSURE: 450440 -398.939 -42.6282 -29.5701 32.1568 -4.07773 -79.4459 11.3542 67.0928 -26.4371 GPRESSURE: 450440 -291.302 3.12145 -76.177 86.743 -8.95144 -25.6494 136.234 41.5097 -35.8881 PRESSAVG: 450440 -67.5591 -4.47816 -62.1707 81.7431 29.2166 -228.371 -50.0674 -97.1628 -1.94306 GPRESSAVG: 450440 -65.569 -19.3952 -72.6963 84.3014 29.2258 -232.826 -50.2577 -106.536 -4.44954 TIMING: 450440 CPU: 1436.11, 0.00310367/step Wall: 1436.11, 0.00310367/step, 0.0427272 hours remaining, 240.398438 MB of memory in use. ENERGY: 450440 3949.6010 20322.6246 14620.9691 255.1330 -202807.8700 2904.7642 121.7625 0.0000 52180.0291 -108452.9864 299.8793 -160633.0155 -108089.1405 298.8138 -143.1513 -112.0471 764672.1390 -13.4285 -13.5976 PRESSURE: 450480 149.785 99.4235 115.812 163.411 160.614 -103.341 193.761 -1.28032 -231.039 GPRESSURE: 450480 92.5281 64.3163 83.4765 112.96 210.706 -169.37 125.953 8.97981 -151.802 PRESSAVG: 450480 -5.22774 15.3021 19.0065 88.9216 -8.38937 -153.835 83.6839 -23.1818 -15.2833 GPRESSAVG: 450480 -9.69791 16.1377 35.2749 89.3678 -7.63786 -150.814 73.7331 -27.2561 -9.41924 TIMING: 450480 CPU: 1436.23, 0.00313731/step Wall: 1436.23, 0.00313731/step, 0.0431554 hours remaining, 240.398438 MB of memory in use. ENERGY: 450480 4039.5830 20547.7592 14618.0161 239.6597 -202727.6385 2717.2945 115.4842 0.0000 52045.2367 -108404.6052 299.1047 -160449.8418 -108048.0960 298.9340 26.4532 50.4777 764122.9460 -9.6335 -8.9183 PRESSURE: 450520 94.6273 175.604 -64.8663 224.532 256.24 -92.6133 -34.115 -115.646 -119.312 GPRESSURE: 450520 153.029 218.437 -59.3106 88.0034 256.634 13.8756 -6.07632 -89.2893 -99.9573 PRESSAVG: 450520 -63.4099 -7.92136 -45.9851 47.8126 138.367 -111.148 18.9911 -78.1141 -0.605733 GPRESSAVG: 450520 -64.3339 -3.16675 -59.0528 48.5803 138.974 -106.311 29.6203 -73.7746 -0.796823 TIMING: 450520 CPU: 1436.36, 0.00310067/step Wall: 1436.36, 0.00310067/step, 0.042617 hours remaining, 240.398438 MB of memory in use. ENERGY: 450520 3926.5971 20486.7996 14627.0647 247.3947 -202884.5941 2962.6357 117.9755 0.0000 52093.6989 -108422.4278 299.3832 -160516.1267 -108059.4655 299.7732 77.1850 103.2352 763749.5657 24.7840 24.6143 PRESSURE: 450560 179.556 -266.491 65.5293 -225.804 132.643 -97.8526 31.8938 -196.222 -49.3617 GPRESSURE: 450560 200.716 -142.547 96.6032 -223.116 168.333 -172.511 116.283 -92.0261 -26.9093 PRESSAVG: 450560 -41.8314 11.2894 54.1946 51.1153 85.7722 -76.2813 50.2046 -146.74 -22.1774 GPRESSAVG: 450560 -36.6741 17.8236 55.7552 50.8556 85.3502 -79.3894 55.0836 -144.939 -25.3944 TIMING: 450560 CPU: 1436.48, 0.00312237/step Wall: 1436.48, 0.00312237/step, 0.0428806 hours remaining, 240.398438 MB of memory in use. ENERGY: 450560 4026.1782 20333.4202 14566.9151 261.7424 -202993.8375 3100.3341 106.5978 0.0000 52132.0351 -108466.6147 299.6035 -160598.6498 -108096.4090 299.4769 87.6124 114.0466 763622.4952 7.2545 7.7606 PRESSURE: 450600 -4.53534 42.207 -137.78 73.798 -349.953 115.158 -227.739 -10.4775 -155.557 GPRESSURE: 450600 14.8112 43.595 -166.428 122.751 -272.125 105.163 -99.0199 -22.5772 -182.098 PRESSAVG: 450600 -15.1817 -36.0702 36.7925 4.73625 -10.0293 -0.086473 -27.7625 -107.891 66.9467 GPRESSAVG: 450600 -21.3012 -36.3831 36.4257 1.81276 -5.42234 -5.36509 -37.4102 -98.8128 66.2892 TIMING: 450600 CPU: 1436.61, 0.0031363/step Wall: 1436.61, 0.0031363/step, 0.0430371 hours remaining, 240.398438 MB of memory in use. ENERGY: 450600 4035.4987 20472.6536 14611.8668 256.7761 -202864.3160 2900.2684 107.0290 0.0000 51959.3170 -108520.9065 298.6109 -160480.2235 -108172.3167 299.1952 -170.0153 -146.4706 765136.5809 13.9119 13.1886 PRESSURE: 450640 -210.314 -103.758 -97.7761 -122.953 -97.792 -193.204 -212.479 -364.555 -45.4525 GPRESSURE: 450640 -173.433 -96.2951 -76.4166 -99.5269 -97.2136 -156.038 -147.323 -343.894 9.99862 PRESSAVG: 450640 -28.2892 12.1652 121.501 30.7784 2.23602 107.504 12.8674 -45.0666 -53.451 GPRESSAVG: 450640 -18.5253 7.846 118.563 30.429 -10.6848 110.868 8.5579 -53.5506 -48.9959 TIMING: 450640 CPU: 1436.73, 0.00310447/step Wall: 1436.73, 0.00310447/step, 0.0425658 hours remaining, 240.398438 MB of memory in use. ENERGY: 450640 3929.9652 20283.0012 14599.9022 247.8776 -202538.9375 2764.5107 111.0938 0.0000 52128.1657 -108474.4210 299.5813 -160602.5868 -108109.3974 298.8873 -117.8528 -86.8825 764808.7273 -26.5014 -26.0686 PRESSURE: 450680 105.876 -84.7919 -38.3606 -115.241 -123.889 153.544 -66.1398 -28.7864 -389.556 GPRESSURE: 450680 82.2935 -204.399 13.9176 -132.573 -104.383 170.762 -54.8228 -19.2761 -318.293 PRESSAVG: 450680 -6.81369 -47.8896 25.7875 -80.345 59.3178 79.7749 -45.179 -96.4633 44.6371 GPRESSAVG: 450680 -13.5458 -50.8196 28.8734 -79.965 69.4964 79.4914 -42.7143 -92.6673 39.7964 TIMING: 450680 CPU: 1436.85, 0.00312963/step Wall: 1436.85, 0.00312963/step, 0.0428759 hours remaining, 240.398438 MB of memory in use. ENERGY: 450680 4048.5179 20326.1329 14537.5981 247.3640 -202737.2114 2971.2622 124.9329 0.0000 51930.1709 -108551.2324 298.4434 -160481.4033 -108190.2450 298.3076 -135.8563 -113.4609 764654.0614 32.3804 31.9157 PRESSURE: 450720 83.5192 37.7579 -117.998 4.49787 -62.6681 238.11 -4.32436 98.3769 186.339 GPRESSURE: 450720 190.011 56.2795 -17.131 20.6497 -84.8173 194.042 -25.5218 93.5859 190.293 PRESSAVG: 450720 153.209 -52.6351 -25.9524 -84.7183 -160.261 104.495 17.4776 -62.6193 12.6754 GPRESSAVG: 450720 153.795 -48.5057 -13.544 -81.999 -164.884 102.09 20.3412 -61.0751 19.1901 TIMING: 450720 CPU: 1436.98, 0.00310528/step Wall: 1436.98, 0.00310528/step, 0.0425079 hours remaining, 240.398438 MB of memory in use. ENERGY: 450720 3901.2427 20527.4754 14592.9411 268.5977 -202749.7063 2964.1077 101.7594 0.0000 51901.0663 -108492.5160 298.2761 -160393.5823 -108142.2638 298.5817 69.0634 98.4954 764459.6788 1.8746 2.7005 PRESSURE: 450760 -60.4041 -230.339 -193.765 -253.393 -95.7133 19.4719 -54.1236 -27.1376 148.661 GPRESSURE: 450760 -39.5873 -194.562 -195.219 -151.189 -14.1287 160.86 -129.298 -39.5586 128.792 PRESSAVG: 450760 67.5885 -64.6265 -223.499 -92.1192 33.5265 158.429 -90.3696 65.5968 27.7184 GPRESSAVG: 450760 61.4941 -68.9098 -234.51 -88.819 37.258 161.063 -83.7451 63.4165 28.911 TIMING: 450760 CPU: 1437.1, 0.0031246/step Wall: 1437.1, 0.0031246/step, 0.0427376 hours remaining, 240.398438 MB of memory in use. ENERGY: 450760 3962.0299 20368.2641 14617.1905 271.2693 -202650.5277 2698.0699 105.8915 0.0000 52074.9400 -108552.8725 299.2754 -160627.8125 -108195.2184 298.7843 -2.4855 25.0253 765220.8007 42.9445 42.5543 PRESSURE: 450800 220.192 -140.729 -93.9118 -207.341 247.092 -93.41 15.1927 -49.3246 -114.798 GPRESSURE: 450800 326.218 -59.7358 -84.9521 -105.11 221.6 -51.2172 137.3 -103.441 -110.597 PRESSAVG: 450800 -60.623 -33.6924 -78.0081 -84.0011 -25.1956 -5.46703 42.0381 5.35841 -115.194 GPRESSAVG: 450800 -55.0524 -28.5644 -79.2561 -88.0904 -27.8587 -8.57779 40.6097 7.55523 -119.073 TIMING: 450800 CPU: 1437.23, 0.00312878/step Wall: 1437.23, 0.00312879/step, 0.0427601 hours remaining, 240.398438 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: 450800 3962.5633 20504.3645 14551.8167 234.3603 -202799.8369 2872.1408 110.5518 0.0000 51970.1705 -108593.8691 298.6733 -160564.0396 -108230.0803 299.4376 117.4953 145.7403 763407.4055 -67.0043 -67.3282 PRESSURE: 450840 -208.553 -3.46593 145.579 -35.5906 230.096 -30.56 226.472 61.142 392.191 GPRESSURE: 450840 -131.128 -65.5353 81.675 35.77 274.995 46.8489 200.075 20.4096 344.701 PRESSAVG: 450840 -76.4956 -11.9215 8.2593 -63.482 -18.5767 -101.727 106.457 -35.2158 11.268 GPRESSAVG: 450840 -75.5062 -7.50155 9.64777 -67.7663 -14.6072 -99.2436 95.2834 -31.1933 6.60206 TIMING: 450840 CPU: 1437.35, 0.00312888/step Wall: 1437.35, 0.00312888/step, 0.0427266 hours remaining, 240.398438 MB of memory in use. ENERGY: 450840 3982.9163 20232.6366 14613.7756 233.5034 -202805.3842 3047.4718 118.6610 0.0000 51963.4254 -108612.9941 298.6345 -160576.4195 -108253.8225 298.2346 137.9114 162.8560 763261.1459 -27.9347 -27.8371 PRESSURE: 450880 -109.313 -13.7711 133.731 19.0067 -334.2 -435.304 157.797 -326.936 -32.2062 GPRESSURE: 450880 -71.0765 48.5816 116.922 21.2728 -260.52 -466.794 159.211 -183.089 -54.8764 PRESSAVG: 450880 7.85806 -38.506 -125.615 -42.4041 157.045 -81.0925 -75.7877 21.0046 50.0203 GPRESSAVG: 450880 2.5903 -43.8971 -125.29 -47.866 157.296 -78.01 -67.3873 17.8473 54.3867 TIMING: 450880 CPU: 1437.48, 0.003166/step Wall: 1437.48, 0.00316601/step, 0.0431984 hours remaining, 240.398438 MB of memory in use. ENERGY: 450880 4022.2083 20375.5792 14567.9797 282.2134 -202786.2387 2864.9381 118.3243 0.0000 51945.2591 -108609.7366 298.5301 -160554.9957 -108247.8139 299.0118 -158.5732 -128.8242 764370.3619 71.6411 71.4245 PRESSURE: 450920 -76.2235 -68.9494 -76.1724 11.5998 -80.7996 -246.785 -53.4932 -170.654 82.3119 GPRESSURE: 450920 -0.246197 -93.6425 -114.031 24.4341 -113.526 -183.596 -155.59 -227.398 116.298 PRESSAVG: 450920 23.1723 -10.1308 -2.29041 52.727 -93.8932 -195.106 22.0305 -99.7157 18.6765 GPRESSAVG: 450920 30.2143 -4.70142 1.88997 63.8131 -95.3877 -205.384 19.7343 -101.404 14.1503 TIMING: 450920 CPU: 1437.61, 0.00314774/step Wall: 1437.61, 0.00314774/step, 0.0429142 hours remaining, 240.398438 MB of memory in use. ENERGY: 450920 4061.3154 20490.7648 14590.8441 246.6105 -202770.6784 2791.4043 125.2341 0.0000 51834.5573 -108629.9479 297.8939 -160464.5052 -108281.6971 298.7180 -24.9037 0.8420 763764.8451 -17.3481 -17.0077 PRESSURE: 450960 235.256 -107.139 -155.37 10.2131 -50.092 54.2461 -196.344 16.7726 -20.3394 GPRESSURE: 450960 189.048 -65.3732 -113.268 72.2999 47.2733 70.0317 -204.999 -86.6766 4.14837 PRESSAVG: 450960 -6.73082 -118.847 -90.179 -23.7374 -16.1225 -193.741 -103.689 -168.282 -34.5846 GPRESSAVG: 450960 -10.0816 -124.915 -87.3262 -31.3085 -13.8784 -182.131 -117.595 -174.273 -36.1168 TIMING: 450960 CPU: 1437.73, 0.00310633/step Wall: 1437.73, 0.00310633/step, 0.0423151 hours remaining, 240.398438 MB of memory in use. ENERGY: 450960 3875.4076 20416.6144 14547.5640 266.5601 -202731.1306 2853.5661 112.6209 0.0000 52011.6134 -108647.1840 298.9115 -160658.7975 -108277.1645 298.3314 54.9415 80.1567 764551.7104 -19.1460 -20.0256 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: 451000 62.1602 -16.0833 263.38 95.1875 -282.905 -120.002 168.519 -211.959 -15.3838 GPRESSURE: 451000 95.2344 45.4836 277.619 29.2592 -241.102 -116.276 135.153 -218.329 -14.541 PRESSAVG: 451000 69.9715 21.0995 24.965 130.301 -77.2772 5.90084 -58.0208 -70.6458 13.8111 GPRESSAVG: 451000 69.2926 26.6464 10.2694 135.058 -78.0947 4.22396 -43.3752 -71.2193 16.555 TIMING: 451000 CPU: 1437.9, 0.00418389/step Wall: 1437.9, 0.00418389/step, 0.0569473 hours remaining, 240.398438 MB of memory in use. ENERGY: 451000 3997.5754 20580.5474 14631.6059 238.4496 -203047.9909 2962.0991 117.8719 0.0000 51909.6010 -108610.2406 298.3252 -160519.8416 -108266.6355 298.8590 -78.7096 -53.4695 764973.7106 2.1685 2.5843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 451000 PRESSURE: 451040 24.7356 3.67903 142.433 91.7058 -77.9587 14.3348 14.6035 -61.3021 -36.458 GPRESSURE: 451040 24.5435 -32.5253 48.7534 213.982 -79.2826 -27.8299 -74.9124 -63.7834 41.4512 PRESSAVG: 451040 24.1264 -57.2962 150.744 50.7582 -22.1446 -33.6028 45.3032 -127.343 19.1641 GPRESSAVG: 451040 19.4975 -64.6072 162.074 51.6275 -24.0738 -31.5543 50.4972 -125.299 24.9975 TIMING: 451040 CPU: 1438.04, 0.0034387/step Wall: 1438.04, 0.00343871/step, 0.0467665 hours remaining, 240.398438 MB of memory in use. ENERGY: 451040 3916.6282 20474.1839 14580.5473 241.3636 -203217.8146 3120.2505 120.8722 0.0000 52097.8810 -108666.0879 299.4072 -160763.9689 -108300.7529 298.7645 -29.8937 -4.4293 763967.4986 7.0486 6.8070 PRESSURE: 451080 -138.596 -154.283 -146.434 -72.4694 124.414 205.556 -219.04 152.211 149.212 GPRESSURE: 451080 -104.428 -140.506 -105.512 35.2582 177.741 236.427 -151.16 143.249 125.807 PRESSAVG: 451080 -69.2618 -93.716 89.6784 -7.6197 -9.02509 12.9013 -21.0358 -44.671 44.662 GPRESSAVG: 451080 -62.184 -90.9903 80.1394 -8.50903 -9.24283 10.3925 -21.4887 -43.2257 39.2151 TIMING: 451080 CPU: 1438.16, 0.00310954/step Wall: 1438.16, 0.00310954/step, 0.0422551 hours remaining, 240.398438 MB of memory in use. ENERGY: 451080 3969.1352 20479.8733 14577.9772 244.7883 -203131.3033 2960.2640 116.9004 0.0000 52111.0946 -108671.2703 299.4832 -160782.3649 -108325.5342 298.9713 45.0097 66.3735 763835.1377 -11.2083 -10.7372 PRESSURE: 451120 324.306 -104.326 -82.3529 -83.452 25.4985 -160.014 -52.0333 -148.482 -49.086 GPRESSURE: 451120 415.578 -79.3984 -96.9353 -96.7787 38.6724 -212.377 -142.154 -100.267 -86.2948 PRESSAVG: 451120 47.0079 -143.734 2.40411 -83.6174 42.6035 66.2607 -31.1796 55.1868 -43.4485 GPRESSAVG: 451120 48.1776 -135.882 9.64623 -85.8841 42.6665 65.6935 -34.3171 62.395 -45.494 TIMING: 451120 CPU: 1438.29, 0.003144/step Wall: 1438.29, 0.003144/step, 0.0426885 hours remaining, 240.398438 MB of memory in use. ENERGY: 451120 3898.7528 20530.1373 14621.8180 226.6025 -202826.8119 2848.3036 111.8274 0.0000 51920.4567 -108668.9136 298.3876 -160589.3703 -108306.9326 298.3153 100.2395 122.6519 763292.6858 15.3876 15.1167 PRESSURE: 451160 -27.617 -74.0794 211.544 -131.155 -545.812 -177.69 305.123 -174.668 -74.335 GPRESSURE: 451160 28.1627 -74.1818 119.409 -161.577 -507.121 -217.226 361.535 -46.903 -82.381 PRESSAVG: 451160 25.3542 -65.4985 -117.362 -92.7071 -70.5022 -92.0936 -41.5072 -87.5316 -13.9634 GPRESSAVG: 451160 23.8129 -80.7218 -122.812 -92.6435 -73.8216 -96.5489 -42.082 -93.5124 -8.83695 TIMING: 451160 CPU: 1438.41, 0.00311497/step Wall: 1438.41, 0.00311497/step, 0.0422597 hours remaining, 240.398438 MB of memory in use. ENERGY: 451160 3995.2033 20511.0500 14643.8657 245.4603 -203037.1090 3053.7893 118.2816 0.0000 51798.6833 -108670.7756 297.6877 -160469.4588 -108315.3675 298.4900 -215.9212 -187.1132 763021.7671 -19.7038 -19.6152 PRESSURE: 451200 -243.95 -27.8706 -0.708177 -144.229 105.837 32.3025 111.081 57.0333 -159.911 GPRESSURE: 451200 -201.737 10.4532 67.2168 -110.644 101.257 -65.2084 129.919 138.965 -131.416 PRESSAVG: 451200 80.0246 -53.2704 -87.0915 -139.436 -27.7228 -58.1183 17.382 -34.867 -3.28405 GPRESSAVG: 451200 80.8679 -48.2962 -84.5453 -137.719 -27.5768 -54.6323 21.9144 -35.9563 -5.47391 TIMING: 451200 CPU: 1438.54, 0.00313641/step Wall: 1438.54, 0.00313641/step, 0.0425157 hours remaining, 240.398438 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: 451200 3996.4039 20519.5975 14663.2156 271.6554 -202838.4132 2799.0488 115.9019 0.0000 51736.4250 -108736.1651 297.3299 -160472.5901 -108377.8176 299.1328 -99.3413 -77.2987 763920.4155 16.3392 15.9390 PRESSURE: 451240 146.811 75.4304 89.2525 21.3954 376.524 -176.582 137.222 -160.63 -56.9715 GPRESSURE: 451240 338.465 127.961 93.1221 64.6786 344.453 -140.017 168.013 -156.015 -122.638 PRESSAVG: 451240 -51.7589 91.5509 -3.55461 -1.50446 -57.582 -52.1244 74.8132 -56.32 -2.82728 GPRESSAVG: 451240 -50.8101 87.2392 -4.67226 -3.20638 -58.5813 -50.6707 69.045 -49.3723 -1.69337 TIMING: 451240 CPU: 1438.66, 0.00311498/step Wall: 1438.66, 0.00311497/step, 0.0421906 hours remaining, 240.398438 MB of memory in use. ENERGY: 451240 3919.5497 20501.3774 14635.9528 257.9145 -203144.5785 3004.1281 117.8949 0.0000 51863.1536 -108844.6074 298.0583 -160707.7610 -108476.7895 298.1421 155.4545 186.7601 762530.8941 -37.3894 -37.0283 PRESSURE: 451280 127.355 49.8663 52.808 43.0474 -160.037 -100.54 54.3319 -64.4297 -239.172 GPRESSURE: 451280 44.5557 129.241 233.473 -23.2207 -36.4824 -177.467 -128.281 -45.4429 -219.368 PRESSAVG: 451280 60.215 46.2704 -37.3454 19.4701 -11.9879 -91.5578 -10.8531 -61.4668 17.2377 GPRESSAVG: 451280 57.1323 46.4124 -35.9037 30.4662 -6.10868 -100.271 -10.791 -57.5026 13.2842 TIMING: 451280 CPU: 1438.78, 0.00308078/step Wall: 1438.78, 0.00308078/step, 0.0416933 hours remaining, 240.398438 MB of memory in use. ENERGY: 451280 3908.9566 20379.2042 14604.2473 244.1917 -203330.2502 2864.4107 119.9132 0.0000 52379.1209 -108830.2058 301.0235 -161209.3266 -108461.5944 298.8288 -90.6178 -70.4317 761748.0577 21.8216 21.4360 PRESSURE: 451320 -180.761 -93.9878 -57.4815 -55.8966 -60.7643 -211.094 -28.0063 -204.3 111.848 GPRESSURE: 451320 -134.597 -51.1968 -60.4115 -81.1293 -94.5879 -248.539 -81.7465 -81.6247 188.897 PRESSAVG: 451320 -54.4234 -10.067 -33.8999 8.40726 170.861 -55.6205 -24.5614 -36.2826 -17.7122 GPRESSAVG: 451320 -48.4258 -2.0363 -35.2947 2.14652 160.106 -44.725 -27.9479 -53.1022 -12.5514 TIMING: 451320 CPU: 1438.91, 0.00310703/step Wall: 1438.91, 0.00310702/step, 0.0420139 hours remaining, 240.398438 MB of memory in use. ENERGY: 451320 3977.9983 20459.1794 14591.7400 246.5849 -203215.2402 2992.2777 127.3910 0.0000 52008.2496 -108811.8194 298.8921 -160820.0690 -108445.5905 299.5102 -43.2255 -13.4291 762276.6476 32.9086 33.0430 PRESSURE: 451360 416.297 -150.488 -82.3594 -81.4488 184.073 -41.4469 -47.2277 -64.2628 443.547 GPRESSURE: 451360 369.075 -227.833 -51.9373 -70.9842 321.207 -37.034 71.541 -69.5751 419.479 PRESSAVG: 451360 24.0441 -57.4535 -64.967 0.589834 19.7235 -6.31695 -20.065 -18.0176 66.0615 GPRESSAVG: 451360 13.373 -57.2085 -67.5526 -4.19192 30.9405 -5.29599 -19.9452 -7.16705 64.3923 TIMING: 451360 CPU: 1439.03, 0.00311375/step Wall: 1439.03, 0.00311375/step, 0.0420702 hours remaining, 240.398438 MB of memory in use. ENERGY: 451360 3940.2348 20469.0646 14623.0536 244.9144 -203048.5725 2777.9998 124.0509 0.0000 52179.1290 -108690.1254 299.8742 -160869.2544 -108335.2210 299.4005 347.9723 369.9204 761758.3196 36.6097 36.2353 PRESSURE: 451400 -190.402 -178.568 85.1396 -116.444 199.364 -257.538 58.3036 -272.712 -27.2453 GPRESSURE: 451400 -146.226 -202.406 31.5287 53.5757 226.348 -149.706 2.68315 -326.705 -10.9017 PRESSAVG: 451400 -40.9202 -172.393 -17.8488 -102.703 -46.4813 -106.897 -12.1372 -125.523 -48.5081 GPRESSAVG: 451400 -38.9133 -170.748 -8.54516 -98.9866 -48.2042 -110.558 -7.72174 -128.471 -49.3847 TIMING: 451400 CPU: 1439.16, 0.00311885/step Wall: 1439.16, 0.00311885/step, 0.0421045 hours remaining, 240.398438 MB of memory in use. ENERGY: 451400 4033.1118 20454.0495 14619.9565 243.3263 -202913.0294 2766.0705 122.4967 0.0000 51983.7519 -108690.2663 298.7513 -160674.0181 -108326.5231 298.7015 -6.0945 23.0734 762793.0755 -45.3032 -45.5007 PRESSURE: 451440 -266.677 118.093 66.9261 168.377 -91.3502 -44.9092 57.1337 -53.4631 81.5505 GPRESSURE: 451440 -326.557 4.2294 39.4762 163.659 39.3039 12.6891 104.083 -207.403 86.3079 PRESSAVG: 451440 31.596 -10.5099 102.709 46.3697 6.59922 -37.9755 81.3908 -44.5949 51.8004 GPRESSAVG: 451440 35.8089 -14.4593 95.96 42.0439 4.51491 -37.3509 78.1209 -45.2253 49.719 TIMING: 451440 CPU: 1439.28, 0.00313397/step Wall: 1439.28, 0.00313397/step, 0.0422737 hours remaining, 240.398438 MB of memory in use. ENERGY: 451440 3910.2575 20702.1790 14610.7473 248.1487 -203107.2162 2816.8781 106.2213 0.0000 51978.8853 -108733.8990 298.7234 -160712.7843 -108378.2398 299.2993 -92.1588 -66.9818 762464.5521 29.9985 30.0143 PRESSURE: 451480 -336.909 -47.6245 -54.5597 6.50737 -1.69254 -67.6915 -47.0387 -55.2799 -704.858 GPRESSURE: 451480 -279.938 -77.6255 -62.9065 -17.9748 -48.1909 2.71201 -155.844 -70.199 -621.804 PRESSAVG: 451480 -30.1289 -81.2364 58.204 -34.427 -30.8518 -110.691 61.7395 -109.86 -8.19927 GPRESSAVG: 451480 -36.2678 -86.371 51.545 -33.9869 -28.8487 -108.403 66.5835 -116.118 -3.79368 TIMING: 451480 CPU: 1439.41, 0.00310923/step Wall: 1439.41, 0.00310923/step, 0.0419055 hours remaining, 240.398438 MB of memory in use. ENERGY: 451480 4008.2363 20400.3408 14613.9098 271.7598 -202787.0250 2576.2804 111.8709 0.0000 52070.2239 -108734.4032 299.2483 -160804.6270 -108374.6998 299.0929 -347.8199 -316.6443 762478.7216 -23.0600 -22.9701 PRESSURE: 451520 -9.00934 -124.549 213.807 -53.8349 -84.5521 -63.6023 261.522 -21.1764 -231.192 GPRESSURE: 451520 -8.99063 -148.22 182.478 -30.6667 6.25413 39.7779 248.335 53.9153 -239.198 PRESSAVG: 451520 7.76172 -65.7503 44.2339 -4.34857 -18.8174 -71.8761 70.4312 -59.1882 51.1849 GPRESSAVG: 451520 17.2316 -60.4575 47.6336 5.30098 -24.8473 -76.2448 84.3259 -43.5547 46.5819 TIMING: 451520 CPU: 1439.53, 0.00315759/step Wall: 1439.53, 0.0031576/step, 0.0425223 hours remaining, 240.398438 MB of memory in use. ENERGY: 451520 3953.7121 20442.6123 14603.3924 248.8290 -202858.7915 2668.7259 110.9116 0.0000 52071.3594 -108759.2488 299.2548 -160830.6082 -108383.5585 298.7762 -108.2513 -80.6448 763061.0392 13.3764 12.9887 PRESSURE: 451560 121.215 -139.801 -34.4808 -64.3201 -83.6505 -326.273 -31.1165 -256.189 95.5046 GPRESSURE: 451560 77.2812 -232.341 -64.4924 -95.4643 15.8424 -311.541 110.112 -257.344 126.956 PRESSAVG: 451560 -58.9215 -161.139 -1.06616 -78.0554 -88.1448 -94.89 45.8188 -21.0945 -65.9146 GPRESSAVG: 451560 -65.5333 -157.532 3.63136 -84.4843 -81.1106 -93.4604 38.2076 -31.7193 -65.6994 TIMING: 451560 CPU: 1439.66, 0.00313195/step Wall: 1439.66, 0.00313194/step, 0.042142 hours remaining, 240.398438 MB of memory in use. ENERGY: 451560 4075.5423 20485.8315 14574.3150 228.4578 -202922.2870 2924.1236 107.5245 0.0000 51851.8040 -108674.6883 297.9930 -160526.4923 -108311.9837 298.2105 44.3565 73.3599 763332.2314 -70.9936 -70.7811 PRESSURE: 451600 73.6255 -98.1182 183.865 -49.7709 -253.063 79.5249 52.4991 150.397 283.286 GPRESSURE: 451600 89.0916 -78.1542 173.199 -3.66315 -275.35 135.677 19.6993 1.27157 373.367 PRESSAVG: 451600 22.7988 -41.7944 25.9385 14.4147 -40.7069 -69.9393 -46.8767 2.10095 29.4754 GPRESSAVG: 451600 23.2516 -45.0866 29.5616 21.2739 -47.3526 -77.5487 -47.3035 3.2511 36.7519 TIMING: 451600 CPU: 1439.78, 0.00309999/step Wall: 1439.78, 0.0031/step, 0.0416778 hours remaining, 240.398438 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: 451600 3979.9679 20562.3597 14600.0172 222.0974 -203096.4461 3018.5424 108.3016 0.0000 52002.9833 -108602.1766 298.8619 -160605.1599 -108247.4113 299.0532 34.6163 62.3693 762436.4656 3.8558 4.2170 PRESSURE: 451640 93.6222 39.9234 138.383 55.85 35.2497 -186.179 -7.73641 -158.342 -44.4693 GPRESSURE: 451640 31.4182 -93.5391 121.534 38.6859 83.4202 -151.4 3.61641 -71.5446 60.7435 PRESSAVG: 451640 53.7794 -103.259 198.789 -68.6003 -16.0779 -28.7165 48.2006 24.7083 61.0237 GPRESSAVG: 451640 46.8132 -107.106 192.385 -75.8471 -11.6553 -17.8272 42.636 38.5602 63.3946 TIMING: 451640 CPU: 1439.91, 0.00314233/step Wall: 1439.91, 0.00314232/step, 0.0422119 hours remaining, 240.398438 MB of memory in use. ENERGY: 451640 3985.3445 20528.5029 14568.9204 230.1103 -202705.0248 2692.3974 124.9450 0.0000 51992.3694 -108582.4348 298.8009 -160574.8042 -108217.7262 299.2350 28.1342 58.5273 763471.7741 32.9084 32.8508 PRESSURE: 451680 -63.8205 -279.011 213.596 -288.408 -454.694 15.5255 172.221 2.38156 -259.302 GPRESSURE: 451680 -45.6445 -133.446 147.955 -104.633 -392.621 -91.4943 228.763 13.6805 -250.346 PRESSAVG: 451680 130.409 0.486727 5.91406 0.983948 -35.5274 -32.4094 -96.37 -24.0924 16.3262 GPRESSAVG: 451680 142.226 3.26491 12.7256 5.12456 -39.4298 -45.2811 -105.038 -33.1611 9.47974 TIMING: 451680 CPU: 1440.03, 0.0031103/step Wall: 1440.03, 0.0031103/step, 0.0417472 hours remaining, 240.398438 MB of memory in use. ENERGY: 451680 4027.9495 20528.0317 14576.2507 249.8738 -203046.5827 2870.6604 117.3041 0.0000 52145.7472 -108530.7653 299.6823 -160676.5125 -108179.8642 299.4286 -259.2724 -229.5371 763278.4684 37.0693 37.4252 PRESSURE: 451720 -47.3827 64.0448 -115.88 57.5068 -13.6932 213.488 -84.0425 120.783 -456.666 GPRESSURE: 451720 -33.1084 -42.4119 -58.8063 -34.4169 35.9732 251.341 -126.136 -2.21937 -437.493 PRESSAVG: 451720 30.6804 42.2159 -24.2022 33.9562 -38.2346 125.629 -14.343 70.5238 -57.5893 GPRESSAVG: 451720 22.4673 55.5224 -27.2223 35.1422 -35.0637 130.476 -2.34285 62.9268 -51.919 TIMING: 451720 CPU: 1440.16, 0.00311119/step Wall: 1440.16, 0.00311119/step, 0.0417245 hours remaining, 240.398438 MB of memory in use. ENERGY: 451720 3971.4531 20523.3873 14549.5359 241.2911 -203005.9571 3036.2624 111.0090 0.0000 52074.6585 -108498.3598 299.2738 -160573.0183 -108137.5895 299.9211 -172.5806 -144.8761 763344.3006 -21.7145 -21.5051 PRESSURE: 451760 -195.632 102.088 -221.521 108.854 -249.505 4.17269 -110.336 -97.9567 128.236 GPRESSURE: 451760 -158.369 35.162 -261.307 116.311 -237.152 -9.92299 -219.665 -94.089 150.502 PRESSAVG: 451760 17.7314 -24.0404 -186.312 -29.2764 -58.5622 63.9668 -106.902 -33.4971 23.3727 GPRESSAVG: 451760 24.7652 -38.5002 -187.315 -28.9581 -59.2013 59.648 -108.521 -31.694 18.4951 TIMING: 451760 CPU: 1440.28, 0.00312524/step Wall: 1440.28, 0.00312524/step, 0.0418782 hours remaining, 240.398438 MB of memory in use. ENERGY: 451760 4009.2902 20607.7386 14545.6777 239.2517 -203034.7442 3006.0565 119.3130 0.0000 52093.2262 -108414.1905 299.3805 -160507.4167 -108059.7773 299.9231 -105.6336 -81.6727 765211.1990 -5.8194 -5.3136 PRESSURE: 451800 99.3278 -113.357 -224.539 -99.772 183.286 -102.001 -130.616 -162.017 -30.6488 GPRESSURE: 451800 126.544 -131.69 -202.37 -119.618 193.477 -109.896 -98.3768 -114.96 13.4835 PRESSAVG: 451800 -0.828426 -113.482 -141.534 -98.8399 -91.6511 56.5528 -27.4649 -26.9921 -53.5706 GPRESSAVG: 451800 0.282559 -107.591 -144.786 -94.1524 -96.5039 65.6349 -32.1836 -18.5305 -49.6711 TIMING: 451800 CPU: 1440.41, 0.00310695/step Wall: 1440.41, 0.00310695/step, 0.0415987 hours remaining, 240.398438 MB of memory in use. ENERGY: 451800 3938.7231 20557.1133 14641.2752 234.1345 -203017.4539 3057.5975 104.2798 0.0000 51987.3557 -108496.9748 298.7720 -160484.3305 -108138.1269 299.1497 83.9884 111.1680 764759.5969 -48.6834 -48.6308 PRESSURE: 451840 -87.2828 88.1393 -18.3506 131.796 354.437 157.288 -20.5449 130.868 643.732 GPRESSURE: 451840 97.3539 94.5747 -48.766 134.396 376.815 117.632 -44.5069 129.647 525.951 PRESSAVG: 451840 -101.93 65.0132 -45.9727 92.966 11.1124 78.3716 -9.9845 36.3043 -31.0092 GPRESSAVG: 451840 -97.9248 51.899 -43.4227 83.0401 17.0949 69.3048 -9.50021 29.676 -42.0099 TIMING: 451840 CPU: 1440.53, 0.00311729/step Wall: 1440.53, 0.00311729/step, 0.0417024 hours remaining, 240.398438 MB of memory in use. ENERGY: 451840 4010.4199 20376.7880 14612.3131 240.1361 -203060.3948 3224.9227 104.5734 0.0000 51993.9223 -108497.3193 298.8098 -160491.2416 -108140.8209 299.3816 303.6286 333.3735 763437.1007 -40.6090 -40.9466 PRESSURE: 451880 129.822 117.716 81.2934 124.551 -13.5626 -62.1692 43.2798 -58.2806 -75.4778 GPRESSURE: 451880 72.42 64.0553 126.308 79.0667 67.7118 73.0432 23.2844 -108.545 3.1893 PRESSAVG: 451880 34.8377 3.83749 86.202 28.664 -47.0986 -55.6608 69.4347 -74.2241 -48.2291 GPRESSAVG: 451880 28.7782 12.8309 91.5814 32.1031 -51.123 -44.3781 77.3262 -84.1804 -38.763 TIMING: 451880 CPU: 1440.66, 0.00312521/step Wall: 1440.66, 0.00312521/step, 0.0417737 hours remaining, 240.398438 MB of memory in use. ENERGY: 451880 3966.6560 20516.8501 14621.6091 224.8767 -202588.1316 2709.5001 116.2574 0.0000 51964.3224 -108468.0598 298.6397 -160432.3822 -108104.6064 299.2289 13.5939 47.7737 763232.5196 -20.1634 -20.3692 PRESSURE: 451920 -251.764 89.5646 -110.304 65.9935 265.399 -370.218 -114.462 -285.932 329.732 GPRESSURE: 451920 -220.465 72.4148 -166.57 132.4 291.769 -401.984 -152.044 -266.724 333.367 PRESSAVG: 451920 -58.6481 65.8391 -33.0858 64.3348 160.874 -64.2275 -64.5633 -16.7655 91.2114 GPRESSAVG: 451920 -59.2686 65.8832 -35.6994 62.2846 163.558 -73.6377 -72.9167 -3.48631 89.1523 TIMING: 451920 CPU: 1440.78, 0.00311288/step Wall: 1440.78, 0.00311288/step, 0.0415742 hours remaining, 240.398438 MB of memory in use. ENERGY: 451920 4036.0864 20377.9918 14636.8909 258.1500 -203101.7977 3031.8100 124.7657 0.0000 52134.1857 -108501.9173 299.6159 -160636.1030 -108141.6737 299.2850 114.4554 134.8904 762354.8593 64.4791 64.4805 PRESSURE: 451960 -119.164 38.4709 32.1854 2.95896 -517.86 -121.736 -12.0983 9.06133 274.002 GPRESSURE: 451960 -71.5682 -47.6313 91.1809 30.8086 -464.925 -156.194 -156.938 -55.3081 245.335 PRESSAVG: 451960 111.191 71.5326 -114.518 37.9139 -61.7355 -116.25 -130.878 -3.00739 54.1435 GPRESSAVG: 451960 112.16 81.1368 -120.932 38.0364 -59.6829 -121.966 -129.239 0.305488 51.8966 TIMING: 451960 CPU: 1440.91, 0.00312841/step Wall: 1440.91, 0.00312841/step, 0.0417469 hours remaining, 240.398438 MB of memory in use. ENERGY: 451960 3971.4193 20417.3435 14598.2994 259.6922 -202624.0522 2490.5959 119.3451 0.0000 52273.1146 -108494.2420 300.4143 -160767.3566 -108125.6567 299.0722 -121.0072 -97.0529 762560.4394 34.5329 34.7913 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 -109.777 -172.343 218.229 -201.732 -113.841 -242.922 210.979 -111.358 -505.512 GPRESSURE: 452000 -129.058 -254.708 167.137 -117.51 -105.811 -211.439 196.114 -136.082 -404.727 PRESSAVG: 452000 -12.8286 -9.53817 -24.4827 -41.4093 -106.206 -84.2382 -58.4689 54.3001 -43.7023 GPRESSAVG: 452000 -12.5287 -19.5495 -21.4625 -40.3402 -110.217 -78.7373 -56.059 53.0695 -39.3862 TIMING: 452000 CPU: 1441.12, 0.00522684/step Wall: 1441.12, 0.00522684/step, 0.0696913 hours remaining, 240.398438 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: 452000 3968.0331 20491.8904 14586.3742 234.5979 -202795.1076 2773.1433 117.7259 0.0000 52194.4876 -108428.8553 299.9624 -160623.3429 -108053.9956 299.4541 -243.0433 -213.1984 763298.1971 -54.2456 -54.0439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 452000 PRESSURE: 452040 120.409 -155.014 -193.488 -192.622 229.208 -87.38 -209.703 -6.15017 97.5704 GPRESSURE: 452040 218.372 -96.796 -231.772 -235.891 194.794 -38.6993 -13.341 28.6391 121.373 PRESSAVG: 452040 178.296 55.3523 -35.5865 19.4462 -29.0174 -119.433 -37.4673 -2.49509 53.2311 GPRESSAVG: 452040 177.264 58.9606 -36.3606 22.9173 -22.0738 -122.033 -28.2678 -5.6299 48.009 TIMING: 452040 CPU: 1441.24, 0.00316778/step Wall: 1441.24, 0.00316778/step, 0.0422018 hours remaining, 240.398438 MB of memory in use. ENERGY: 452040 3920.1198 20677.0366 14594.1030 237.2362 -203159.3267 3100.2455 109.3777 0.0000 52106.6191 -108414.5889 299.4575 -160521.2080 -108046.1150 299.8515 149.0626 178.1797 762868.5066 67.5032 67.7329 PRESSURE: 452080 310.036 -163.045 73.1577 -165.466 33.9874 -96.8085 -8.63324 -90.2383 196.85 GPRESSURE: 452080 233.683 -66.1568 43.3745 -239.288 33.3709 -137.894 -32.9899 -115.74 342.102 PRESSAVG: 452080 -24.504 -120.188 -18.7063 -142.718 -131.082 -3.13403 -76.5646 36.6504 -23.5961 GPRESSAVG: 452080 -19.6086 -128.711 -24.0761 -144.46 -138.228 -2.70152 -86.133 40.2782 -20.9336 TIMING: 452080 CPU: 1441.37, 0.00311238/step Wall: 1441.37, 0.00311238/step, 0.0414292 hours remaining, 240.398438 MB of memory in use. ENERGY: 452080 3923.8600 20542.9767 14644.8039 242.2176 -202910.1905 3039.8079 112.2268 0.0000 51923.4625 -108480.8351 298.4049 -160404.2976 -108118.1661 299.1015 180.2912 203.0520 764229.5837 -59.7272 -59.5902 PRESSURE: 452120 42.8262 2.21252 -134.603 68.0143 53.3247 -160.487 -330.077 -228.199 450.869 GPRESSURE: 452120 117.718 -80.3602 -55.8577 92.4095 95.2443 -219.373 -303.569 -256.382 421.535 PRESSAVG: 452120 198.307 -120.17 55.4527 -83.9933 -174.067 33.238 -79.142 -2.38375 84.2582 GPRESSAVG: 452120 195.07 -106.712 73.3133 -92.9418 -172.75 37.856 -84.7856 -8.81283 86.9414 TIMING: 452120 CPU: 1441.49, 0.00313239/step Wall: 1441.49, 0.00313239/step, 0.0416608 hours remaining, 240.398438 MB of memory in use. ENERGY: 452120 3987.0256 20505.3696 14578.9989 250.6620 -203363.3670 3388.6849 127.4590 0.0000 52046.6074 -108478.5597 299.1126 -160525.1671 -108114.0394 299.1091 182.3400 211.4988 762651.5468 36.1662 36.4207 PRESSURE: 452160 186.736 -164.049 265.026 -80.1593 31.9969 140.929 93.8098 58.2084 17.6918 GPRESSURE: 452160 124.855 -265.991 294.1 139.355 112.471 243.254 34.7538 -37.5662 50.0786 PRESSAVG: 452160 65.2347 -97.2966 234.843 -20.5283 -49.7284 69.6359 35.6172 -11.6311 -36.421 GPRESSAVG: 452160 63.8882 -106.636 217.008 -12.3717 -44.4898 67.0537 44.0089 -15.1444 -42.061 TIMING: 452160 CPU: 1441.62, 0.00312028/step Wall: 1441.62, 0.00312028/step, 0.041465 hours remaining, 240.398438 MB of memory in use. ENERGY: 452160 3958.1454 20527.1234 14558.7506 238.1896 -202949.5260 3057.6734 122.0819 0.0000 52041.3312 -108446.2304 299.0822 -160487.5617 -108080.9178 299.6404 78.8082 95.8013 763415.0196 -6.9716 -7.5542 PRESSURE: 452200 77.8406 -146.054 -208.388 -86.4448 -332.026 124.229 -314.318 34.1884 76.6477 GPRESSURE: 452200 118.256 -142.791 -193.508 -98.1473 -271.597 72.6458 -269.897 250.005 82.4928 PRESSAVG: 452200 71.4916 -134.058 59.5986 -49.8647 -44.9499 112.897 -94.1333 5.4195 2.55548 GPRESSAVG: 452200 72.3405 -133.761 66.649 -43.0719 -46.6077 113.63 -89.9222 20.8686 4.34977 TIMING: 452200 CPU: 1441.74, 0.00311724/step Wall: 1441.74, 0.00311724/step, 0.04139 hours remaining, 240.398438 MB of memory in use. ENERGY: 452200 3963.8140 20436.5532 14644.9899 236.5507 -203335.0375 3098.7037 108.9084 0.0000 52489.8859 -108355.6317 301.6601 -160845.5176 -107992.6644 299.9704 -59.1793 -23.6160 763473.4283 9.6991 10.0275 PRESSURE: 452240 59.1676 9.48226 33.3327 -5.71488 336.568 -180.996 26.7467 -160.527 242.066 GPRESSURE: 452240 82.0754 55.8301 -4.45354 -147.975 387.478 -169.224 -90.9092 -97.7629 235.385 PRESSAVG: 452240 -14.6117 -73.49 -23.8134 -53.3566 -78.2814 -4.58104 -80.0881 -25.7502 1.08482 GPRESSAVG: 452240 -11.2583 -67.1864 -23.4495 -72.0214 -82.6627 -6.19519 -93.6438 -23.9311 1.98907 TIMING: 452240 CPU: 1441.87, 0.00313039/step Wall: 1441.87, 0.00313039/step, 0.0415299 hours remaining, 240.398438 MB of memory in use. ENERGY: 452240 3951.9293 20521.2017 14660.1144 238.6309 -203143.3622 3152.8219 112.9876 0.0000 52015.6967 -108489.9798 298.9349 -160505.6764 -108129.4146 299.4570 212.6007 234.9796 763763.8898 -30.6028 -30.6440 PRESSURE: 452280 -19.1435 -241.031 -213.212 -326.79 -214.859 -6.22826 -107.299 48.6752 555.222 GPRESSURE: 452280 77.7584 -261.209 -319.573 -371.554 -206.56 53.3685 -198.82 -22.119 545.505 PRESSAVG: 452280 40.1246 0.552622 -126.676 -50.1435 15.9912 -62.588 -67.1894 -19.767 -5.56637 GPRESSAVG: 452280 34.6331 -10.0753 -131.381 -44.2538 20.8243 -65.8037 -56.9554 -29.0972 -4.36098 TIMING: 452280 CPU: 1441.99, 0.00314106/step Wall: 1441.99, 0.00314106/step, 0.0416365 hours remaining, 240.398438 MB of memory in use. ENERGY: 452280 3992.9492 20590.0780 14581.2658 239.0844 -203239.1804 3163.0130 113.9172 0.0000 52034.8626 -108524.0103 299.0451 -160558.8729 -108164.4478 298.8648 107.0733 138.9011 763955.4994 16.8498 17.0321 LDB: ============= START OF LOAD BALANCING ============== 1455.19 LDB: ============== END OF LOAD BALANCING =============== 1455.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1455.19 PRESSURE: 452320 59.1642 -14.8013 -90.1503 -124.282 -332.55 -183.308 53.5064 -142.805 21.0669 GPRESSURE: 452320 22.6697 -11.3543 -0.388192 -136.801 -229.076 -192.64 71.0353 -106.732 34.0239 PRESSAVG: 452320 24.4377 -19.0934 -66.5585 -121.992 -133.644 -142.063 67.6903 -74.7197 -22.9864 GPRESSAVG: 452320 27.5624 -7.35503 -62.5835 -124.344 -138.337 -137.591 62.0502 -81.8906 -20.0487 TIMING: 452320 CPU: 1442.12, 0.00316586/step Wall: 1442.12, 0.00316586/step, 0.0419301 hours remaining, 238.843750 MB of memory in use. ENERGY: 452320 3943.9633 20444.3170 14565.1077 241.4964 -202960.9267 2945.4918 116.3021 0.0000 52166.0473 -108538.2013 299.7990 -160704.2486 -108169.8561 299.2695 -84.1062 -57.4607 764351.0463 -44.0641 -43.6077 PRESSURE: 452360 -392.651 231.692 144.584 135.359 -232.892 34.0556 227.079 15.8543 -233.857 GPRESSURE: 452360 -356.695 110.752 161.708 159.379 -194.813 86.8693 177.967 -56.6467 -220.838 PRESSAVG: 452360 -44.3331 94.0034 29.6486 -11.3353 6.2722 -84.1344 135.723 -74.549 -31.8131 GPRESSAVG: 452360 -40.7041 92.1928 32.1752 2.04636 5.84855 -82.4022 134.918 -69.7038 -35.0322 TIMING: 452360 CPU: 1442.24, 0.00311269/step Wall: 1442.24, 0.00311269/step, 0.0411913 hours remaining, 238.843750 MB of memory in use. ENERGY: 452360 3956.1010 20627.2989 14565.4578 242.2209 -203022.1148 2819.2246 115.5613 0.0000 52135.6615 -108560.5889 299.6244 -160696.2503 -108197.2386 298.9474 -286.4667 -257.4486 764939.6934 -23.2914 -23.2959 LDB: ============= START OF LOAD BALANCING ============== 1455.5 LDB: Largest compute 7010 load 0.031061 is 15.8% of average load 0.196216 LDB: Average compute 0.004400 is 2.2% of average load 0.196216 LDB: TIME 1455.51 LOAD: AVG 0.196216 MAX 0.21729 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.844 MB LDB: TIME 1455.51 LOAD: AVG 0.196216 MAX 0.21729 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239 MB LDB: TIME 1455.51 LOAD: AVG 0.196216 MAX 0.21729 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239 MB LDB: ============== END OF LOAD BALANCING =============== 1455.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1455.51 PRESSURE: 452400 4.1847 -195.926 -10.3288 -273.533 224.579 -233.931 13.1657 -282.048 345.943 GPRESSURE: 452400 133.37 -176.204 61.4033 -341.702 286.518 -280.29 69.4632 -156.188 252.239 PRESSAVG: 452400 10.5121 2.99805 63.4747 -83.7808 -42.5198 -7.8673 117.048 -44.2826 16.9684 GPRESSAVG: 452400 2.83719 5.70399 65.7863 -96.6046 -40.1004 -14.5715 120.939 -42.9861 21.5959 TIMING: 452400 CPU: 1442.38, 0.0034202/step Wall: 1442.38, 0.0034202/step, 0.0452226 hours remaining, 240.281250 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: 452400 3948.3111 20630.3293 14553.2746 246.6745 -203116.9764 2950.1982 114.5075 0.0000 52040.7080 -108632.9731 299.0787 -160673.6811 -108268.9606 299.1369 191.5687 224.0424 764133.6017 -5.0131 -5.2225 PRESSURE: 452440 -91.0153 -18.4453 61.2355 -62.7799 -469.962 -105.067 74.8653 -101.496 49.4553 GPRESSURE: 452440 -90.5594 -18.9114 1.18385 -127.192 -402.686 -78.4462 -2.72689 -124.457 27.9337 PRESSAVG: 452440 -46.4459 25.4033 -16.717 -33.601 32.8935 24.9063 5.01292 0.637487 -60.2072 GPRESSAVG: 452440 -41.0218 17.4875 -14.6291 -24.7597 33.9976 30.46 -5.19183 -8.52784 -66.7756 TIMING: 452440 CPU: 1442.51, 0.00314404/step Wall: 1442.51, 0.00314404/step, 0.0415363 hours remaining, 240.593750 MB of memory in use. ENERGY: 452440 3890.1029 20548.1947 14541.8383 255.4884 -202597.5875 2763.7566 107.0630 0.0000 51913.2304 -108577.9132 298.3460 -160491.1436 -108213.9795 298.5682 -170.5075 -155.1039 765133.5249 -24.5865 -24.5999 PRESSURE: 452480 228.358 133.111 58.2015 131.166 -53.3404 -76.6254 44.437 -37.9512 33.8849 GPRESSURE: 452480 281.924 187.906 42.5412 102.514 -30.085 -79.8624 17.9692 102.382 43.2972 PRESSAVG: 452480 -10.5889 -98.1321 10.8846 -119.906 55.862 -88.6744 10.212 -65.342 27.8866 GPRESSAVG: 452480 -18.4958 -98.1787 0.375703 -125.25 57.5687 -88.6945 22.5548 -57.059 32.8473 TIMING: 452480 CPU: 1442.63, 0.00313704/step Wall: 1442.63, 0.00313704/step, 0.0414089 hours remaining, 240.593750 MB of memory in use. ENERGY: 452480 3919.1616 20748.2249 14541.3412 246.7392 -203579.8660 3216.2820 115.2609 0.0000 52236.6587 -108556.1975 300.2048 -160792.8562 -108199.1645 299.2999 69.6343 98.3788 763542.5855 24.3866 23.9734 PRESSURE: 452520 -289.101 -32.4418 -148.293 -25.6009 144.953 64.5047 -175.139 127.234 50.261 GPRESSURE: 452520 -330.762 -100.954 -80.0019 -23.1332 270.417 105.97 -159.098 76.1218 37.1378 PRESSAVG: 452520 -6.20923 -13.6277 11.653 -18.047 -38.6752 -46.3959 -6.64599 25.403 -2.3129 GPRESSAVG: 452520 -2.27231 -13.8527 12.4819 -8.05989 -44.2371 -45.9709 -18.2771 24.3569 -2.32769 TIMING: 452520 CPU: 1442.76, 0.0031319/step Wall: 1442.76, 0.0031319/step, 0.0413063 hours remaining, 240.593750 MB of memory in use. ENERGY: 452520 3915.5152 20623.1897 14578.1485 241.0837 -202947.6893 2856.2024 118.8510 0.0000 52012.5535 -108602.1454 298.9169 -160614.6989 -108234.9178 299.2969 -31.2957 -7.7356 765110.8175 -15.7324 -16.2790 PRESSURE: 452560 252.719 -238.314 78.9457 -229.619 378.553 143.696 50.7745 130.195 260.352 GPRESSURE: 452560 360.101 -326.509 107.259 -174.628 337.819 87.1597 18.7365 51.3378 285.944 PRESSAVG: 452560 25.4527 -72.6163 -86.5764 -57.9724 -8.62402 37.4379 -116.276 57.7183 -32.127 GPRESSAVG: 452560 20.6575 -71.1401 -79.7432 -66.3179 -3.45199 43.2571 -112.471 47.1541 -32.2419 TIMING: 452560 CPU: 1442.88, 0.00313994/step Wall: 1442.88, 0.00313994/step, 0.0413774 hours remaining, 240.593750 MB of memory in use. ENERGY: 452560 3937.9385 20793.4305 14581.9862 234.9228 -203606.1653 3263.8159 125.6033 0.0000 51974.3376 -108694.1304 298.6972 -160668.4680 -108335.3395 298.8605 297.2081 327.9545 763129.3970 -5.0995 -5.0121 PRESSURE: 452600 -20.2893 27.4401 -85.4841 -10.7277 3.65523 198.341 -66.0604 164.167 211.333 GPRESSURE: 452600 -5.12242 112.241 -118.586 -71.0549 18.6788 192.047 -7.56882 201.935 248.445 PRESSAVG: 452600 -76.0642 -39.2273 -48.9724 -50.5791 21.5199 -3.09893 -59.7312 -24.6672 -44.4592 GPRESSAVG: 452600 -74.4693 -32.2741 -49.2329 -49.9482 20.6159 -13.4722 -63.5177 -16.6156 -45.393 TIMING: 452600 CPU: 1443.01, 0.00311564/step Wall: 1443.01, 0.00311564/step, 0.0410226 hours remaining, 240.593750 MB of memory in use. ENERGY: 452600 4032.1758 20495.4699 14545.0244 226.6039 -203301.5972 3060.8661 120.9821 0.0000 52172.4624 -108648.0126 299.8359 -160820.4750 -108276.7268 299.0098 64.8997 87.3337 763275.8401 -33.0011 -33.0821 PRESSURE: 452640 39.8712 -28.1499 -34.5488 -38.9827 30.5483 111.174 75.792 18.7884 503.03 GPRESSURE: 452640 91.1017 -22.3157 -48.4302 -125.854 67.6819 169.65 -1.43157 -10.4379 486.879 PRESSAVG: 452640 9.42543 -51.4603 -142.356 -75.3134 2.63457 117.182 -64.0743 51.6136 19.0429 GPRESSAVG: 452640 8.51616 -68.9842 -152.945 -80.5627 2.99612 115.63 -51.8144 53.6013 19.6448 TIMING: 452640 CPU: 1443.13, 0.00309903/step Wall: 1443.13, 0.00309903/step, 0.0407694 hours remaining, 240.593750 MB of memory in use. ENERGY: 452640 3937.2069 20577.0890 14620.5456 267.7769 -203521.9457 3196.9752 112.9129 0.0000 52170.6682 -108638.7710 299.8255 -160809.4392 -108273.3074 299.0912 191.1500 215.2210 762722.6924 10.3676 10.3857 PRESSURE: 452680 313.798 -87.4462 -262.358 -57.3599 -384.887 166.286 -175.768 90.8769 -200.806 GPRESSURE: 452680 357.866 3.63942 -285.09 -43.0535 -338.667 188.43 -117.912 45.3253 -204.944 PRESSAVG: 452680 75.6359 -69.9223 -130.28 -65.3018 -75.2908 27.6151 -20.3832 -57.1383 40.2772 GPRESSAVG: 452680 81.3076 -51.7002 -123.345 -54.2459 -78.7784 32.9492 -22.0855 -59.4035 39.0991 TIMING: 452680 CPU: 1443.26, 0.00313428/step Wall: 1443.26, 0.00313428/step, 0.0411984 hours remaining, 240.593750 MB of memory in use. ENERGY: 452680 3890.7884 20515.5221 14637.8343 251.8688 -203400.5090 3020.1153 116.0908 0.0000 52109.6968 -108858.5926 299.4751 -160968.2893 -108483.6463 299.1299 -90.6318 -61.9151 763441.8146 13.5408 13.8761 PRESSURE: 452720 -40.1356 168.012 193.608 226.445 -27.4343 -290.451 206.749 -358.539 137.643 GPRESSURE: 452720 -12.4812 39.8455 159.009 286.122 28.6912 -296.516 245.648 -233.145 122.896 PRESSAVG: 452720 56.8241 -19.7843 -67.7866 23.1436 -129.796 -18.5815 -18.7562 -92.7626 -36.5388 GPRESSAVG: 452720 58.8286 -27.5687 -61.5545 20.4936 -131.017 -11.7411 -27.6452 -90.0204 -36.5941 TIMING: 452720 CPU: 1443.38, 0.00309858/step Wall: 1443.38, 0.00309858/step, 0.0406946 hours remaining, 240.593750 MB of memory in use. ENERGY: 452720 4008.3419 20426.5745 14559.7504 239.1680 -203042.4639 2731.5017 116.2367 0.0000 52127.9751 -108832.9157 299.5802 -160960.8908 -108468.4034 298.6195 23.3577 46.3687 763701.8603 -36.5036 -36.2608 PRESSURE: 452760 -163.269 -131.664 -77.6272 -106.977 -457.002 44.4369 -107.1 38.6698 -18.0885 GPRESSURE: 452760 -127.073 -98.8984 -93.059 -61.0094 -410.238 -53.5007 -139.112 52.8941 -21.21 PRESSAVG: 452760 46.8235 -17.688 72.0162 37.494 -126.775 -40.9967 47.3765 -66.9479 -13.1986 GPRESSAVG: 452760 41.5665 -9.36652 67.4296 37.199 -122.371 -44.0745 57.0615 -70.6034 -12.4356 TIMING: 452760 CPU: 1443.51, 0.00314164/step Wall: 1443.51, 0.00314164/step, 0.0412253 hours remaining, 240.593750 MB of memory in use. ENERGY: 452760 3946.6490 20702.2941 14572.4194 245.3991 -202698.4501 2525.3441 112.5235 0.0000 51802.8345 -108790.9862 297.7116 -160593.8207 -108431.4083 299.0947 -212.7865 -186.1738 764107.6031 -31.0501 -31.0799 PRESSURE: 452800 -171.605 122.274 194.953 90.3382 207.24 -130.924 159.138 -132.866 -0.842952 GPRESSURE: 452800 -153.324 -18.419 206.333 190.009 229.3 -117.848 80.0222 -204.339 9.55692 PRESSAVG: 452800 53.5678 84.1583 43.5934 75.4776 -47.6251 -14.3753 11.7419 -20.3267 57.5526 GPRESSAVG: 452800 56.6436 85.4 37.4536 62.9421 -54.3578 -15.6938 0.16615 -19.4336 61.0079 TIMING: 452800 CPU: 1443.63, 0.00311606/step Wall: 1443.63, 0.00311606/step, 0.040855 hours remaining, 240.593750 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: 452800 3952.0905 20598.6632 14585.9642 263.2823 -203392.8657 2937.0311 114.1811 0.0000 52126.1454 -108815.5079 299.5697 -160941.6533 -108464.8058 298.4261 11.5976 28.5108 762944.6857 21.1651 21.0979 PRESSURE: 452840 86.7621 42.4021 -12.8604 -40.7388 -347.832 -57.8583 -66.6581 -94.8761 -121.921 GPRESSURE: 452840 59.0614 60.7077 -65.8751 2.66846 -254.46 -79.7995 -15.0998 -131.126 -101.468 PRESSAVG: 452840 24.8583 71.6112 14.0566 10.7323 58.2873 -45.6587 -27.6825 -61.1507 -32.7157 GPRESSAVG: 452840 20.5516 68.3181 25.4528 18.6596 61.8683 -44.4117 -18.3877 -62.5914 -31.9767 TIMING: 452840 CPU: 1443.76, 0.00311756/step Wall: 1443.76, 0.00311756/step, 0.04084 hours remaining, 240.593750 MB of memory in use. ENERGY: 452840 3950.4337 20637.2888 14549.0822 251.9080 -203063.7242 2742.5702 103.2778 0.0000 52089.5494 -108739.6140 299.3594 -160829.1634 -108386.0405 298.9640 -127.6636 -98.9554 762897.3173 16.8100 16.8144 PRESSURE: 452880 154.602 61.3947 21.1449 -28.5254 39.34 44.1518 -0.223344 -22.6872 -293.813 GPRESSURE: 452880 161.768 100.245 14.2791 -46.535 55.8284 57.2017 -38.3166 -26.2687 -247.357 PRESSAVG: 452880 -39.776 88.5778 65.3408 3.79737 132.7 22.7697 16.6839 -33.6415 25.2023 GPRESSAVG: 452880 -35.0666 84.3642 53.3788 5.23468 135.778 27.248 5.49706 -40.8179 18.3775 TIMING: 452880 CPU: 1443.88, 0.00311755/step Wall: 1443.88, 0.00311755/step, 0.0408053 hours remaining, 240.593750 MB of memory in use. ENERGY: 452880 3887.3504 20498.9003 14557.0426 263.1504 -203124.3274 2839.2493 114.3052 0.0000 52213.6493 -108750.6799 300.0726 -160964.3292 -108382.8976 299.8645 -33.2903 -9.9202 762703.8061 39.3755 39.6965 PRESSURE: 452920 105.058 -300.39 38.9367 -361.741 190.987 80.7219 -4.92823 20.052 -302.255 GPRESSURE: 452920 133.38 -128.776 40.6299 -371.808 198.333 114.336 -66.9364 3.7189 -267.332 PRESSAVG: 452920 -71.5818 -70.9352 14.6197 -145.329 42.8055 44.5554 -11.551 -26.9274 -25.9867 GPRESSAVG: 452920 -73.8626 -64.5851 31.8807 -145.255 44.3724 40.3014 -3.31483 -27.2029 -26.1852 TIMING: 452920 CPU: 1444, 0.00310436/step Wall: 1444, 0.00310436/step, 0.0405981 hours remaining, 240.593750 MB of memory in use. ENERGY: 452920 3994.5617 20619.9074 14547.4306 239.0807 -203012.2625 2909.2494 125.9993 0.0000 51938.9636 -108637.0699 298.4939 -160576.0335 -108282.9980 299.3113 -2.0695 21.4604 763649.2506 -18.2543 -18.5585 PRESSURE: 452960 23.8828 -266.629 168.023 -296.631 227.026 -83.0674 117.924 -145.724 -45.9608 GPRESSURE: 452960 115.116 -171.958 99.0535 -330.885 215.587 -93.7446 200.126 -228.105 -27.5218 PRESSAVG: 452960 -96.768 -32.8115 56.2208 -87.7386 -43.4253 2.70728 16.7134 -58.9652 -1.39994 GPRESSAVG: 452960 -87.4657 -37.7975 43.0345 -100.228 -50.1234 -8.51197 17.113 -51.3493 -2.81005 TIMING: 452960 CPU: 1444.13, 0.00311725/step Wall: 1444.13, 0.00311725/step, 0.0407321 hours remaining, 240.593750 MB of memory in use. ENERGY: 452960 3927.1344 20429.4114 14532.8082 247.2680 -202842.9535 2714.5824 120.1794 0.0000 52213.2465 -108658.3233 300.0702 -160871.5698 -108285.2145 299.1806 68.3159 101.0603 763426.8197 -47.1977 -46.7997 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 453000 WRITING COORDINATES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 453000 58.2545 -131.723 37.9386 -66.9181 -310.097 132.123 -38.0004 64.4275 -60.2591 GPRESSURE: 453000 -35.1566 -147.791 -47.6167 -37.5843 -185.23 134.863 -25.2247 55.3818 -7.93758 PRESSAVG: 453000 9.3384 -195.891 80.1285 -181.191 3.24132 -63.3699 16.5071 -120.063 -86.0917 GPRESSAVG: 453000 -0.170683 -188.215 78.802 -174.883 9.0086 -58.516 13.858 -111.301 -83.3749 TIMING: 453000 CPU: 1444.33, 0.00515415/step Wall: 1444.33, 0.00515415/step, 0.0672903 hours remaining, 240.593750 MB of memory in use. ENERGY: 453000 3969.2901 20618.9530 14526.3334 244.3972 -202890.4965 2833.6657 120.3679 0.0000 51972.8239 -108604.6652 298.6885 -160577.4892 -108233.8550 299.1976 -104.0338 -76.1080 764710.9453 -24.5040 -24.8457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 453000 PRESSURE: 453040 333.815 -43.5908 272.844 48.0089 197.69 -182.62 182.977 -172.5 -122.795 GPRESSURE: 453040 374.636 -35.8981 242.861 46.8007 218.592 -175.638 71.2544 -155.525 -98.3765 PRESSAVG: 453040 -64.5888 -81.5127 138.017 0.122929 -42.8925 -37.2484 51.3659 -71.8244 21.1143 GPRESSAVG: 453040 -60.2985 -99.434 130.774 6.36619 -46.1956 -40.1965 53.6552 -76.4822 19.1982 TIMING: 453040 CPU: 1444.47, 0.00326854/step Wall: 1444.47, 0.00326854/step, 0.0426362 hours remaining, 240.593750 MB of memory in use. ENERGY: 453040 4077.6510 20444.9437 14601.1661 259.3894 -203588.4787 3292.6305 111.2924 0.0000 52161.4432 -108639.9623 299.7725 -160801.4055 -108275.8642 299.1402 136.2368 164.9504 763177.4566 -28.7890 -29.0986 PRESSURE: 453080 155.194 -88.0802 26.2156 -4.42945 268.043 285.715 -23.9113 280.942 247.962 GPRESSURE: 453080 187.606 -12.1851 21.1942 -62.0289 313.436 255.332 -4.64461 197.03 251.137 PRESSAVG: 453080 44.4808 -14.3927 112.849 74.2909 -56.7626 -32.289 44.7698 -22.2272 -52.997 GPRESSAVG: 453080 42.4546 -4.43972 125.963 74.0469 -54.6656 -25.4784 43.5759 -21.565 -50.5054 TIMING: 453080 CPU: 1444.59, 0.00312655/step Wall: 1444.59, 0.00312655/step, 0.0407493 hours remaining, 240.593750 MB of memory in use. ENERGY: 453080 3959.2534 20620.0958 14544.6886 237.0399 -203629.5177 3427.6627 116.1527 0.0000 52087.3400 -108637.2844 299.3467 -160724.6244 -108276.0690 299.2969 223.7331 250.7266 763091.3667 -21.7596 -20.9055 PRESSURE: 453120 107.532 39.8297 146.023 100.016 -207.712 -168.15 125.149 -151.098 102.814 GPRESSURE: 453120 135.991 58.8677 54.3307 74.3207 -110.416 -171.258 180.478 25.3749 64.5678 PRESSAVG: 453120 38.5878 -68.533 50.1754 8.52912 -84.5646 19.1839 21.1486 25.6771 62.1363 GPRESSAVG: 453120 40.388 -72.569 45.2017 3.22242 -82.5396 17.2723 25.6226 28.9758 57.0601 TIMING: 453120 CPU: 1444.72, 0.00315369/step Wall: 1444.72, 0.00315368/step, 0.041068 hours remaining, 240.593750 MB of memory in use. ENERGY: 453120 3961.3017 20466.4393 14550.2521 248.0778 -203338.1508 3207.4206 118.6165 0.0000 52111.6976 -108674.3451 299.4866 -160786.0427 -108317.4689 299.7176 0.8781 30.0475 763203.6090 5.3865 4.9695 PRESSURE: 453160 -151.672 -204.507 103.441 -208.049 173.332 -123.879 127.848 -108.752 157.798 GPRESSURE: 453160 -93.6477 -168.517 182.162 -182.228 173.44 -164.919 250.202 -154.506 169.668 PRESSAVG: 453160 39.28 36.2875 88.06 67.196 -52.2798 -127.447 96.8871 -108.475 -27.6057 GPRESSAVG: 453160 38.8522 40.4126 79.9055 73.001 -54.3184 -120.025 106.96 -116.735 -24.1513 TIMING: 453160 CPU: 1444.84, 0.00310406/step Wall: 1444.84, 0.00310406/step, 0.0403873 hours remaining, 240.593750 MB of memory in use. ENERGY: 453160 3934.9547 20292.7173 14675.3917 253.4534 -203009.7724 3001.6364 113.6262 0.0000 52018.2081 -108719.7845 298.9494 -160737.9927 -108359.0508 299.1364 59.8192 83.1534 762946.3767 -13.5352 -13.2058 PRESSURE: 453200 -175.543 19.2954 -26.311 -37.2548 131.201 54.7516 24.3008 35.8767 -243.059 GPRESSURE: 453200 -103.057 88.2649 13.6167 -126.584 89.3793 1.84541 -52.8489 30.4916 -192.919 PRESSAVG: 453200 -68.4436 -35.9485 43.1896 -71.5681 99.4035 71.2184 87.6509 66.0733 40.031 GPRESSAVG: 453200 -72.5078 -39.2084 51.8913 -88.236 100.178 58.6278 70.5089 73.5582 41.1014 TIMING: 453200 CPU: 1444.97, 0.00311602/step Wall: 1444.97, 0.00311602/step, 0.0405083 hours remaining, 240.593750 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: 453200 3905.9496 20458.8729 14590.9542 250.7121 -203124.7157 3158.1094 116.0532 0.0000 51911.7527 -108732.3115 298.3376 -160644.0642 -108363.9716 298.4802 -95.8002 -68.8654 763210.8613 23.6636 22.9240 PRESSURE: 453240 -102.501 -104.34 93.3603 -184.543 -209.215 122.764 124.01 61.4562 -139.147 GPRESSURE: 453240 -118.458 -89.4928 88.9353 -185.036 -92.0506 57.1334 8.17623 -28.1715 -160.024 PRESSAVG: 453240 -65.379 81.2226 -5.07313 9.65985 96.8681 72.7562 39.425 26.2738 -22.7791 GPRESSAVG: 453240 -59.4472 77.1994 -1.62114 23.6805 92.8011 79.9456 32.446 19.1996 -23.5994 TIMING: 453240 CPU: 1445.09, 0.00311531/step Wall: 1445.09, 0.00311531/step, 0.0404644 hours remaining, 240.593750 MB of memory in use. ENERGY: 453240 4003.7220 20605.3325 14576.8981 256.2268 -202612.2964 2628.6543 120.5064 0.0000 51604.7044 -108816.2519 296.5729 -160420.9563 -108463.3286 298.2803 -150.2877 -123.5109 763842.8278 2.9034 3.2515 PRESSURE: 453280 -59.2932 79.5143 -206.329 -15.6622 -83.6512 143.242 -182.371 25.9846 240.993 GPRESSURE: 453280 31.8828 74.2717 -149.804 -105.967 -10.1443 196.007 -196.52 97.9521 138.818 PRESSAVG: 453280 44.8787 56.4109 -14.9208 -35.1343 -3.5621 141.153 4.85348 46.4965 -53.5213 GPRESSAVG: 453280 45.1777 62.7486 -17.9852 -42.9534 -0.268822 142.009 23.6019 48.8473 -57.7741 TIMING: 453280 CPU: 1445.21, 0.00310543/step Wall: 1445.21, 0.00310543/step, 0.0403016 hours remaining, 240.593750 MB of memory in use. ENERGY: 453280 3894.8261 20579.4286 14578.3588 247.6074 -202892.0800 2814.9044 121.0642 0.0000 51918.5349 -108737.3556 298.3765 -160655.8906 -108374.8110 299.0048 32.6828 53.5188 763221.0936 -4.0682 -4.2884 PRESSURE: 453320 -43.2541 115.719 -53.8432 86.1155 121.226 -67.4388 -21.743 -184.394 -36.872 GPRESSURE: 453320 48.1045 105.974 -70.9262 89.8152 158.039 -20.0677 84.7131 -124.118 -71.6842 PRESSAVG: 453320 0.773309 -34.6027 -66.8015 -93.1644 21.6167 36.8373 -36.2157 -73.8312 20.9299 GPRESSAVG: 453320 3.75717 -46.6671 -57.7429 -76.6537 20.5493 32.0165 -47.3088 -68.6068 20.1125 TIMING: 453320 CPU: 1445.34, 0.00309891/step Wall: 1445.34, 0.0030989/step, 0.0401825 hours remaining, 240.593750 MB of memory in use. ENERGY: 453320 3991.2998 20485.2411 14495.8910 258.9803 -202794.7215 2746.9591 122.6468 0.0000 51960.5814 -108733.1220 298.6182 -160693.7035 -108379.9517 298.9073 13.6998 44.8198 763542.6236 14.4400 14.8063 PRESSURE: 453360 116.42 -49.3765 -113.849 -12.7979 78.9653 304.097 -85.3781 203.589 78.7255 GPRESSURE: 453360 71.4294 -102.753 -107.348 30.9926 175.363 347.884 -10.4238 185.005 70.7946 PRESSAVG: 453360 -30.7769 11.3384 26.7074 19.5674 -49.1614 51.6141 51.4403 -62.3694 -4.95108 GPRESSAVG: 453360 -37.3898 17.8826 23.8281 14.7645 -50.7908 52.2978 54.4671 -61.2967 1.33831 TIMING: 453360 CPU: 1445.46, 0.00311028/step Wall: 1445.46, 0.00311028/step, 0.0402954 hours remaining, 240.593750 MB of memory in use. ENERGY: 453360 3970.2417 20480.9589 14547.0435 229.8033 -203153.5572 2994.7562 122.1946 0.0000 52016.6385 -108791.9205 298.9403 -160808.5590 -108426.7283 298.8455 91.3704 105.8624 763320.8582 -28.2965 -28.9474 PRESSURE: 453400 -74.7055 48.1925 85.8142 86.796 38.9279 -5.77263 139.259 46.787 -80.1323 GPRESSURE: 453400 -40.1314 57.8782 114.717 41.5548 64.9196 -47.2601 125.11 -52.945 -33.4517 PRESSAVG: 453400 161.518 -51.2772 -2.00489 -10.4991 -110.216 61.8468 52.8545 41.8972 14.3601 GPRESSAVG: 453400 158.868 -42.0733 -5.8611 -17.0771 -106.154 60.5205 53.7139 31.7865 14.195 TIMING: 453400 CPU: 1445.59, 0.00313302/step Wall: 1445.59, 0.00313302/step, 0.0405552 hours remaining, 240.593750 MB of memory in use. ENERGY: 453400 4002.7078 20594.1615 14623.8845 247.9276 -203428.5101 3059.5718 114.6637 0.0000 51926.7280 -108858.8653 298.4236 -160785.5934 -108503.4512 298.7359 -38.6366 -2.8878 763222.1417 21.8873 22.3028 PRESSURE: 453440 -96.074 93.8329 29.8051 120.507 -208.384 192.028 36.153 284.435 93.2451 GPRESSURE: 453440 -79.0378 169.881 113.528 126.448 -176.818 150.219 -1.90143 227.836 102.562 PRESSAVG: 453440 -9.25658 -87.3165 59.5866 -57.4322 64.4437 -17.8938 101.889 51.4392 7.50461 GPRESSAVG: 453440 -9.11337 -94.0234 58.3637 -52.6007 63.7316 -15.2032 97.5153 50.703 7.51463 TIMING: 453440 CPU: 1445.71, 0.00310911/step Wall: 1445.71, 0.00310911/step, 0.0402112 hours remaining, 240.593750 MB of memory in use. ENERGY: 453440 3983.6731 20502.1528 14621.9649 239.3005 -203354.9038 3238.9109 108.9346 0.0000 51859.6376 -108800.3294 298.0381 -160659.9670 -108439.9500 298.5229 -70.4044 -51.0981 763269.1467 20.8973 20.7109 PRESSURE: 453480 192.701 212.455 -12.8773 231.674 18.6603 -283.32 -89.2108 -182.098 205.547 GPRESSURE: 453480 256.096 151.122 -8.93394 269.168 28.6572 -272.387 -83.2293 -142.483 239.885 PRESSAVG: 453480 127.386 75.1818 43.8663 98.7333 -106.889 -102.712 8.16409 -10.8516 -8.14711 GPRESSAVG: 453480 125.094 78.021 44.4666 91.7929 -115.136 -108.614 12.8981 -3.9073 1.59419 TIMING: 453480 CPU: 1445.84, 0.0031319/step Wall: 1445.84, 0.0031319/step, 0.0404712 hours remaining, 240.593750 MB of memory in use. ENERGY: 453480 3942.1916 20591.6853 14623.5841 260.9100 -203076.5401 3009.4090 111.5764 0.0000 51755.1326 -108782.0511 297.4375 -160537.1837 -108431.2087 298.9399 138.9694 174.8792 763207.7465 4.1169 3.8509 PRESSURE: 453520 -12.9376 23.9824 25.7506 18.0319 -6.04389 50.1738 -16.7258 131.103 147.127 GPRESSURE: 453520 -12.8062 82.9344 60.1512 142.043 73.8886 121.242 82.1278 41.7529 131.03 PRESSAVG: 453520 65.9637 23.6236 93.5007 26.236 55.3115 -94.4296 22.414 3.32469 58.874 GPRESSAVG: 453520 73.6628 30.9128 94.9017 25.3804 58.6319 -95.2251 16.1063 8.7938 50.0996 TIMING: 453520 CPU: 1445.96, 0.00312299/step Wall: 1445.96, 0.00312299/step, 0.0403213 hours remaining, 240.593750 MB of memory in use. ENERGY: 453520 3936.3304 20629.2234 14639.5983 244.4414 -203150.4573 2835.8247 108.7517 0.0000 51915.9973 -108840.2901 298.3620 -160756.2874 -108469.7766 298.7645 42.7153 64.0374 763466.0992 60.0497 60.7981 PRESSURE: 453560 12.2916 113.812 -117.295 75.1448 88.466 16.4725 -111.226 86.3858 -49.3438 GPRESSURE: 453560 89.3313 100.913 -203.812 94.8663 65.3245 -58.1912 3.10803 86.7252 -23.71 PRESSAVG: 453560 102.936 -8.51089 87.2593 -25.6445 -104.766 -19.1106 64.7131 66.3355 -21.8369 GPRESSAVG: 453560 95.857 -28.4378 95.4893 -16.932 -102.572 -13.6559 61.1145 57.4643 -19.938 TIMING: 453560 CPU: 1446.09, 0.00313293/step Wall: 1446.09, 0.00313293/step, 0.0404147 hours remaining, 240.593750 MB of memory in use. ENERGY: 453560 3981.9897 20400.5167 14616.9681 229.8071 -203237.6466 2974.6620 101.4959 0.0000 52022.2404 -108909.9667 298.9725 -160932.2071 -108546.5192 298.3654 17.1379 43.6486 763865.6236 -7.8888 -8.8845 PRESSURE: 453600 339.29 -87.3439 -11.6119 -140.462 27.3877 25.0326 64.7759 28.9626 242.855 GPRESSURE: 453600 259.245 -56.0551 -102.619 -214.759 143.461 38.231 -8.76964 -60.8133 312.72 PRESSAVG: 453600 -11.1063 -49.5387 -0.645885 -97.384 51.0213 -60.9909 56.9209 -23.625 31.2896 GPRESSAVG: 453600 -3.74915 -37.3447 -8.46674 -96.9457 52.4218 -53.1479 55.9512 -22.0837 25.459 TIMING: 453600 CPU: 1446.21, 0.00315624/step Wall: 1446.21, 0.00315624/step, 0.0406804 hours remaining, 240.593750 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: 453600 4017.4657 20390.5873 14605.5698 236.3098 -203113.0251 2973.1111 112.4398 0.0000 51875.9111 -108901.6305 298.1316 -160777.5416 -108530.8166 298.4819 203.1775 238.4754 763986.8825 23.7349 24.7106 PRESSURE: 453640 -157.702 -30.3967 -183.593 -41.1775 -148.75 -152.224 -76.1251 -229.38 65.6848 GPRESSURE: 453640 -24.198 -72.695 -136.06 -115.062 -111.522 -160.277 -11.1098 -123.972 -26.4844 PRESSAVG: 453640 100.766 -25.8946 -86.4855 -58.9503 -111.782 -103.024 9.88447 -130.576 -18.5537 GPRESSAVG: 453640 96.5347 -20.0744 -97.7053 -72.438 -109.776 -109.594 28.834 -121.367 -17.5484 TIMING: 453640 CPU: 1446.34, 0.0031146/step Wall: 1446.34, 0.0031146/step, 0.0401091 hours remaining, 240.593750 MB of memory in use. ENERGY: 453640 3943.5485 20506.6871 14548.5058 250.5445 -203196.8070 3028.0086 114.3840 0.0000 51902.1386 -108902.9898 298.2823 -160805.1285 -108530.2071 298.5681 -80.2557 -54.0680 764163.7371 -9.8567 -10.2633 PRESSURE: 453680 -68.3119 16.2896 -89.5759 34.5803 -279.437 120.634 8.50374 6.05597 -498.207 GPRESSURE: 453680 -85.9453 -6.68718 -61.5055 56.6708 -207.947 8.65634 2.2793 20.286 -476.359 PRESSAVG: 453680 23.6365 -46.2784 -26.7999 -39.0161 -11.3209 125.575 69.5321 30.7476 -52.5424 GPRESSAVG: 453680 21.1904 -63.1172 -22.6607 -26.2316 -12.0192 121.009 54.1909 11.9265 -48.2816 TIMING: 453680 CPU: 1446.46, 0.00313054/step Wall: 1446.46, 0.00313054/step, 0.0402796 hours remaining, 240.605469 MB of memory in use. ENERGY: 453680 3988.4898 20510.0921 14586.1144 224.1040 -202952.2593 2690.1530 119.8934 0.0000 52050.2978 -108783.1148 299.1338 -160833.4126 -108418.7155 298.7670 -281.9851 -256.7504 764959.0874 -13.4089 -13.0368 PRESSURE: 453720 -434.42 48.5891 -81.5552 52.769 -254.84 -181.846 -11.5213 -219.02 -93.7396 GPRESSURE: 453720 -389.154 -38.2944 -28.9096 -58.4514 -177.239 -88.4105 -93.2618 -119.041 -135.08 PRESSAVG: 453720 14.3137 23.5039 -144.397 35.0134 -64.9819 -121.631 -52.7385 -201.394 29.7663 GPRESSAVG: 453720 18.2426 22.855 -138.406 34.208 -65.017 -127.121 -38.8376 -183.498 24.0987 TIMING: 453720 CPU: 1446.59, 0.00313032/step Wall: 1446.59, 0.00313032/step, 0.040242 hours remaining, 240.605469 MB of memory in use. ENERGY: 453720 3991.9601 20390.1141 14540.5160 246.0497 -203161.6159 3050.5697 125.2745 0.0000 52058.2227 -108758.9092 299.1793 -160817.1319 -108390.6108 298.8543 -260.9998 -233.8245 765165.7217 -6.9673 -7.5586 PRESSURE: 453760 -101.154 -53.2211 102.301 -56.8422 8.71244 34.6843 92.2551 25.172 -406.506 GPRESSURE: 453760 -141.417 102.794 184.936 -141.5 37.0827 99.4056 -81.8745 -40.9812 -331.118 PRESSAVG: 453760 145.868 76.0769 85.675 72.8632 -91.8347 -34.7968 117.381 -60.6882 -11.1716 GPRESSAVG: 453760 140.249 84.5122 83.4182 68.6537 -93.3314 -26.6501 106.593 -59.7896 -4.88322 TIMING: 453760 CPU: 1446.72, 0.00314979/step Wall: 1446.72, 0.00314979/step, 0.0404573 hours remaining, 240.605469 MB of memory in use. ENERGY: 453760 4046.7957 20445.7227 14586.3175 248.7151 -203266.1785 2926.2428 121.1929 0.0000 52183.5516 -108707.6402 299.8996 -160891.1918 -108343.1445 298.5269 -166.3159 -145.1508 764073.3501 14.2874 14.0115 PRESSURE: 453800 -208.04 -138.312 100.665 -172.831 -350.736 -12.0784 61.387 119.459 18.3288 GPRESSURE: 453800 -125.469 -146.03 151.293 -102.324 -346.508 103.964 51.1473 122.326 26.6436 PRESSAVG: 453800 14.7801 -160.462 -59.5048 -175.384 -26.1754 19.7873 -90.2311 71.3283 28.3496 GPRESSAVG: 453800 17.3025 -158.123 -61.9842 -172.71 -22.0372 24.032 -75.4684 49.0383 20.4097 TIMING: 453800 CPU: 1446.84, 0.00314959/step Wall: 1446.84, 0.00314959/step, 0.0404197 hours remaining, 240.605469 MB of memory in use. ENERGY: 453800 4063.6763 20376.3194 14572.4374 240.1466 -202847.8386 2761.7998 125.1657 0.0000 51968.5934 -108739.7000 298.6642 -160708.2934 -108378.9801 298.8172 -180.1489 -148.4444 764759.2007 5.6514 5.2250 PRESSURE: 453840 -307.148 53.4312 151.515 -20.4466 -268.801 -75.6212 113.731 52.591 69.1389 GPRESSURE: 453840 -296.353 43.8522 177.043 -28.821 -290.031 7.92878 190.834 -44.6846 147.321 PRESSAVG: 453840 38.815 -5.67313 27.0449 -59.3218 -20.4172 -97.9185 -14.4821 61.0608 -42.4031 GPRESSAVG: 453840 36.4134 -16.2738 28.9811 -61.8697 -24.7128 -100.45 -30.8632 76.7786 -35.6062 TIMING: 453840 CPU: 1446.97, 0.00312583/step Wall: 1446.97, 0.00312583/step, 0.0400801 hours remaining, 240.605469 MB of memory in use. ENERGY: 453840 3996.3916 20554.1763 14639.3344 255.4064 -202805.9166 2818.7712 115.0595 0.0000 51697.9611 -108728.8163 297.1089 -160426.7773 -108366.6263 298.0244 -168.9367 -146.3544 765917.3073 -8.0018 -7.9685 PRESSURE: 453880 133.122 68.4652 46.164 -1.11313 -62.9267 -81.58 -3.99974 -20.5287 78.868 GPRESSURE: 453880 178.892 -17.0742 45.3523 -3.77955 -24.1495 -135.824 125.145 -76.6743 96.9157 PRESSAVG: 453880 72.9711 -67.9903 1.63221 -138.719 -174.515 -100.994 -49.1769 -8.52285 46.4616 GPRESSAVG: 453880 72.9998 -63.8506 2.87368 -129.969 -172.162 -98.2681 -43.6678 -13.6288 45.1068 TIMING: 453880 CPU: 1447.09, 0.00311386/step Wall: 1447.09, 0.00311386/step, 0.039892 hours remaining, 240.605469 MB of memory in use. ENERGY: 453880 3977.9585 20578.3261 14604.9596 232.1762 -203085.8454 2926.8801 117.5779 0.0000 51959.6000 -108688.3669 298.6125 -160647.9669 -108329.8872 298.4663 49.6878 83.8862 764333.4879 -18.3607 -18.0184 PRESSURE: 453920 -85.2206 33.8087 42.2494 -40.3059 12.1344 85.6732 -36.1805 59.1384 402.183 GPRESSURE: 453920 -28.0829 21.4607 -133.258 -69.1592 39.5064 152.89 4.02814 172.167 376.894 PRESSAVG: 453920 8.79964 -13.2506 -23.3839 -88.1197 115.967 50.3776 -91.2465 79.0824 6.34977 GPRESSAVG: 453920 14.8673 -16.8635 -28.0569 -92.0152 110.804 49.7191 -94.7515 73.0513 4.33028 TIMING: 453920 CPU: 1447.21, 0.0030954/step Wall: 1447.21, 0.0030954/step, 0.0396212 hours remaining, 240.605469 MB of memory in use. ENERGY: 453920 3852.6799 20599.4166 14619.1497 257.2751 -202908.6270 2708.1968 110.8339 0.0000 52072.5629 -108688.5121 299.2617 -160761.0750 -108320.2864 299.1251 109.6989 129.4391 764527.1765 43.7054 43.3338 PRESSURE: 453960 330.919 84.5955 373.206 66.2987 129.324 -10.2306 313.563 -51.0687 280.581 GPRESSURE: 453960 387.224 203.49 314.23 30.1184 185.725 8.67193 221.293 55.6114 263.152 PRESSAVG: 453960 -33.8984 24.6836 112.432 -22.3905 -63.9783 79.7087 42.2068 41.3014 -49.2923 GPRESSAVG: 453960 -39.3005 44.6661 119.271 -35.9944 -56.2973 78.2156 41.3722 43.1648 -50.1351 TIMING: 453960 CPU: 1447.34, 0.00311338/step Wall: 1447.34, 0.00311338/step, 0.0398167 hours remaining, 240.605469 MB of memory in use. ENERGY: 453960 4007.0212 20450.3114 14528.8612 235.4239 -202905.0958 2773.9792 118.3367 0.0000 52088.0645 -108703.0976 299.3508 -160791.1622 -108343.6630 298.7185 246.9416 278.7003 764318.6697 -49.0563 -48.5777 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: 454000 60.6412 39.6279 -107.257 23.1959 -17.5474 223.733 -129.063 149.92 317.712 GPRESSURE: 454000 78.853 6.65657 -200.788 21.1929 14.9564 216.12 -261.421 97.5564 332.055 PRESSAVG: 454000 62.5889 74.7255 -27.3438 62.0294 20.4627 55.4051 -61.5358 -6.076 1.98325 GPRESSAVG: 454000 59.5715 70.324 -34.1855 54.5689 18.1103 50.7756 -62.5131 5.88841 7.59912 TIMING: 454000 CPU: 1447.54, 0.00512618/step Wall: 1447.54, 0.00512618/step, 0.0655012 hours remaining, 240.605469 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: 454000 3954.9626 20478.9072 14611.2881 246.9612 -203528.1842 3236.3470 115.3206 0.0000 52233.0697 -108651.3278 300.1842 -160884.3975 -108286.4821 299.1610 120.2687 141.9549 764293.7372 28.3450 28.4270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 454000 PRESSURE: 454040 56.3518 -60.0897 209.219 -84.7319 -112.665 -77.1282 221.958 -133.522 -279.951 GPRESSURE: 454040 78.7058 -95.7951 188.344 -6.01347 -53.1496 -16.1093 370.394 -180.103 -267.47 PRESSAVG: 454040 -23.6849 -33.1838 -8.1707 -53.9463 4.20033 -26.5571 -16.2781 -89.2323 31.859 GPRESSAVG: 454040 -20.2939 -46.638 -4.72115 -33.0684 4.83116 -19.2675 -7.62987 -95.1485 27.7864 TIMING: 454040 CPU: 1447.69, 0.00356465/step Wall: 1447.69, 0.00356465/step, 0.0455087 hours remaining, 240.605469 MB of memory in use. ENERGY: 454040 3955.4751 20490.9330 14557.8986 254.1023 -203056.6276 3004.3022 123.1097 0.0000 51919.4636 -108751.3433 298.3819 -160670.8068 -108380.6785 299.0682 -112.0879 -80.6378 765116.1291 4.1248 4.1079 PRESSURE: 454080 -155.273 -40.3681 -111.436 -76.5694 -18.6847 59.9921 -54.4252 -30.1056 87.7258 GPRESSURE: 454080 -58.8026 -46.7692 -137.388 -26.8939 -58.2767 -23.673 -20.8291 5.73869 119.362 PRESSAVG: 454080 31.9597 53.8798 67.8553 22.8227 -92.8422 79.6179 102.897 13.2129 -20.3457 GPRESSAVG: 454080 40.2832 67.6617 69.8194 11.0686 -97.7578 74.659 92.5423 13.8631 -24.1256 TIMING: 454080 CPU: 1447.81, 0.0031325/step Wall: 1447.81, 0.0031325/step, 0.0399567 hours remaining, 240.605469 MB of memory in use. ENERGY: 454080 3982.7426 20384.0258 14606.0471 238.9983 -203321.3794 3105.5678 109.4218 0.0000 52183.9536 -108710.6225 299.9019 -160894.5761 -108344.1136 299.2247 -28.7440 0.7608 763600.4677 -27.0761 -27.2000 PRESSURE: 454120 159.781 131.703 149.428 127.196 -255.178 21.8561 181.441 -53.3005 134.881 GPRESSURE: 454120 212.646 139.725 266.155 45.4035 -212.816 37.0919 9.12714 -92.0913 121.188 PRESSAVG: 454120 71.0807 46.1575 14.1699 31.4064 -40.7414 46.2602 65.2118 -52.591 60.5046 GPRESSAVG: 454120 68.7261 44.2279 6.39943 41.4456 -43.7596 46.3406 65.8591 -52.1046 66.6143 TIMING: 454120 CPU: 1447.94, 0.00312103/step Wall: 1447.94, 0.00312102/step, 0.0397757 hours remaining, 240.605469 MB of memory in use. ENERGY: 454120 3960.7943 20628.8721 14558.3303 264.5604 -203056.9527 2954.6194 105.8565 0.0000 51889.0538 -108694.8659 298.2071 -160583.9198 -108335.4348 298.3677 13.1614 40.3396 762848.6633 30.2813 30.5269 PRESSURE: 454160 -589.706 -18.9039 296.029 -30.5331 81.2328 -40.3785 348.33 -42.5988 30.7392 GPRESSURE: 454160 -543.876 -153.868 271.292 12.1494 58.5153 -92.9941 281.901 -108.846 98.1994 PRESSAVG: 454160 80.9114 -4.67974 18.3513 -17.1082 -55.1852 62.9305 69.8257 37.8396 -21.0766 GPRESSAVG: 454160 78.558 -14.299 21.9779 -15.5234 -52.3094 60.0398 76.9315 42.2986 -22.1468 TIMING: 454160 CPU: 1448.06, 0.00312406/step Wall: 1448.06, 0.00312407/step, 0.0397798 hours remaining, 240.605469 MB of memory in use. ENERGY: 454160 3984.6087 20410.8571 14519.0999 266.3976 -202725.4692 2802.9163 110.0729 0.0000 51913.5821 -108717.9346 298.3481 -160631.5167 -108360.2251 298.3388 -159.2447 -129.0538 763651.4589 1.5499 1.3672 PRESSURE: 454200 242.106 -172.437 -18.6713 -220.646 69.7325 -195.339 -44.4657 -185.153 42.8493 GPRESSURE: 454200 212.599 -93.3128 0.556567 -213.976 165.108 -115.187 36.9492 -256.641 34.8874 PRESSAVG: 454200 -28.445 50.6595 12.2127 27.2926 -50.3717 -157.381 30.7587 -145.559 -24.5611 GPRESSAVG: 454200 -29.6039 56.9284 19.8058 24.6646 -49.9232 -150.726 25.1276 -153.701 -22.8586 TIMING: 454200 CPU: 1448.19, 0.00310526/step Wall: 1448.19, 0.00310526/step, 0.0395058 hours remaining, 240.605469 MB of memory in use. ENERGY: 454200 4009.9243 20543.1557 14530.5874 246.7062 -203103.0623 2904.9673 112.0365 0.0000 51967.6619 -108788.0229 298.6589 -160755.6848 -108432.5129 298.3171 118.2292 137.5313 763435.7429 -34.4593 -34.1286 PRESSURE: 454240 31.1285 -56.4275 166.744 -95.8307 328.131 330.219 61.8776 344.219 108.451 GPRESSURE: 454240 104.192 -20.7678 92.9673 -58.9265 328.61 274.545 -56.3691 317.038 138.18 PRESSAVG: 454240 -48.6669 24.3884 88.1562 -26.0617 -79.1368 -0.783897 11.1506 3.17596 29.4863 GPRESSAVG: 454240 -41.9748 22.8124 87.7097 -29.5813 -78.9378 -13.3617 17.5345 7.23446 22.5258 TIMING: 454240 CPU: 1448.31, 0.00312125/step Wall: 1448.31, 0.00312125/step, 0.0396746 hours remaining, 240.605469 MB of memory in use. ENERGY: 454240 3964.1864 20531.0665 14528.2457 232.7736 -203298.8809 3176.0118 125.7480 0.0000 52094.8546 -108645.9942 299.3898 -160740.8489 -108287.4409 298.6492 155.9037 190.3274 763420.6274 -32.7725 -32.7956 PRESSURE: 454280 74.3212 -85.7875 -87.6823 -84.2295 -161.357 -111.775 -167.524 -92.5574 -295.343 GPRESSURE: 454280 138.905 -151.766 -92.5334 -88.629 -190.218 -166.977 -153.284 16.1601 -256.034 PRESSAVG: 454280 71.5678 -91.8159 48.6574 -112.926 -10.3823 -39.3234 -57.9472 -24.9917 3.20092 GPRESSAVG: 454280 69.7348 -92.3909 40.6018 -108.062 -10.4147 -24.1445 -54.0955 -20.5706 7.24374 TIMING: 454280 CPU: 1448.44, 0.00311206/step Wall: 1448.44, 0.00311206/step, 0.0395232 hours remaining, 240.605469 MB of memory in use. ENERGY: 454280 4004.5054 20613.4403 14523.6068 229.1008 -202737.6485 2571.2493 113.5146 0.0000 52054.6308 -108627.6005 299.1587 -160682.2313 -108259.9007 298.8945 -127.4596 -102.4488 764664.7329 21.4621 22.1880 PRESSURE: 454320 -27.1353 -162.205 -28.5075 -111.761 -221.813 -10.5979 9.58654 44.0288 -180.656 GPRESSURE: 454320 -109.022 -112.879 -38.9763 -213.079 -138.681 -40.7877 126.442 -96.0742 -107.394 PRESSAVG: 454320 56.5288 -12.545 -36.6509 6.82359 43.5358 -10.0752 -53.1485 33.0561 -34.614 GPRESSAVG: 454320 57.8515 -13.5429 -26.1902 2.12254 47.517 -17.9378 -57.3756 24.2323 -40.3173 TIMING: 454320 CPU: 1448.56, 0.00309327/step Wall: 1448.56, 0.00309327/step, 0.0392502 hours remaining, 240.605469 MB of memory in use. ENERGY: 454320 3990.6800 20640.4611 14558.0030 248.8346 -202917.7976 2758.9680 117.5094 0.0000 51975.2929 -108628.0487 298.7027 -160603.3415 -108263.4443 298.8177 -143.2013 -118.3657 763868.4189 21.8169 21.6837 PRESSURE: 454360 -499.134 -18.0582 -100.031 42.4372 -208.442 -273.19 -38.7866 -235.583 14.5224 GPRESSURE: 454360 -423.773 -181.765 -148.451 67.2524 -114.309 -254.552 61.7923 -265.615 -71.9135 PRESSAVG: 454360 49.028 -114.123 -33.0571 -51.8983 2.90538 -195.925 22.0653 -141.263 70.6231 GPRESSAVG: 454360 42.5961 -108.893 -43.7815 -47.8495 5.15789 -189.994 23.7763 -138.895 78.1098 TIMING: 454360 CPU: 1448.68, 0.00311761/step Wall: 1448.68, 0.00311761/step, 0.0395244 hours remaining, 240.605469 MB of memory in use. ENERGY: 454360 4025.4703 20535.4872 14504.7756 232.0083 -202855.4972 2519.9984 119.6794 0.0000 52191.2183 -108726.8596 299.9436 -160918.0779 -108367.8483 298.6741 -231.0179 -203.3319 763905.6939 40.8521 41.9546 PRESSURE: 454400 284.486 -37.7779 -249.192 -19.6523 264.268 160.575 -168.456 131.427 82.1502 GPRESSURE: 454400 349.985 -89.956 -286.102 -47.2961 260.417 116.156 -91.4976 32.8113 90.2995 PRESSAVG: 454400 1.04502 -125.619 -189.21 -81.9541 -48.4959 -40.9655 -128.743 -35.2422 -20.5024 GPRESSAVG: 454400 6.16751 -130.531 -181.79 -85.6686 -51.2988 -40.4152 -128.234 -34.5094 -24.5244 TIMING: 454400 CPU: 1448.81, 0.00314157/step Wall: 1448.81, 0.00314157/step, 0.0397932 hours remaining, 240.605469 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: 454400 4081.8295 20490.0509 14579.9839 252.6067 -202931.6072 2976.6417 127.7934 0.0000 51789.9838 -108632.7173 297.6377 -160422.7011 -108276.5161 298.9410 210.3014 233.5673 763804.5642 -22.6511 -23.2186 PRESSURE: 454440 206.373 104.078 -169.894 63.9808 191.411 151.58 -58.923 87.6472 -343.694 GPRESSURE: 454440 268.755 -17.7639 -213.31 -26.8896 230.21 250.288 -112.917 15.3628 -356.781 PRESSAVG: 454440 46.9254 -7.88204 -124.885 -19.7117 -111.353 61.6152 -19.1759 4.4308 44.9967 GPRESSAVG: 454440 44.0551 -10.9167 -118.459 -15.6018 -117.716 64.5276 -29.5856 -4.62451 52.5798 TIMING: 454440 CPU: 1448.94, 0.0031493/step Wall: 1448.94, 0.00314931/step, 0.0398562 hours remaining, 240.605469 MB of memory in use. ENERGY: 454440 4103.8456 20502.5493 14552.2324 242.1294 -202600.4263 2816.5845 113.7990 0.0000 51617.2773 -108652.0087 296.6452 -160269.2860 -108291.3457 298.6460 18.0301 47.3945 764557.1091 -6.4770 -7.0269 PRESSURE: 454480 141.644 17.7848 -146.549 -77.385 -15.4118 233.988 -88.9493 195.483 178.407 GPRESSURE: 454480 197.138 112.678 -149.922 25.0446 13.9847 214.352 37.9392 126.617 155.527 PRESSAVG: 454480 -7.82707 38.4454 -165.1 -25.8193 -134.943 94.413 -88.3625 40.7402 -24.2093 GPRESSAVG: 454480 -6.8378 47.3313 -176.513 -40.4462 -125.274 85.6386 -71.7822 61.7011 -33.928 TIMING: 454480 CPU: 1449.06, 0.00309522/step Wall: 1449.06, 0.00309522/step, 0.0391374 hours remaining, 240.605469 MB of memory in use. ENERGY: 454480 3957.4952 20668.6294 14544.0924 264.5600 -203125.0154 3128.0280 108.9573 0.0000 51883.2121 -108570.0410 298.1735 -160453.2530 -108210.7444 298.4004 101.5467 122.2164 765590.7719 -55.6599 -55.3464 PRESSURE: 454520 -220.461 96.3234 125.304 36.2632 20.3315 -106.062 117.724 -138.879 237.368 GPRESSURE: 454520 -209.76 -1.11074 62.2879 80.9572 57.4476 -61.7286 179.751 -22.2387 266.629 PRESSAVG: 454520 72.8912 55.4434 -50.8786 -31.6324 -75.7529 -25.9141 -17.9719 -56.6346 -18.701 GPRESSAVG: 454520 70.7694 47.0289 -52.341 -9.45605 -81.7794 -8.48596 -21.4856 -72.5432 -11.4894 TIMING: 454520 CPU: 1449.18, 0.00310703/step Wall: 1449.18, 0.00310703/step, 0.0392522 hours remaining, 240.605469 MB of memory in use. ENERGY: 454520 3981.7755 20479.3443 14564.1513 244.2203 -203206.0024 3012.6199 102.4877 0.0000 52201.0630 -108620.3404 300.0002 -160821.4034 -108260.6566 299.5903 12.4127 38.1056 764646.1974 -7.1875 -7.4998 PRESSURE: 454560 -127.238 -72.4991 13.8538 -103.568 -13.7779 274.657 -63.4033 256.586 113.448 GPRESSURE: 454560 -62.0518 -25.7067 65.6524 -153.467 4.8431 237.41 -116.313 192.749 92.8178 PRESSAVG: 454560 19.2885 -16.0958 68.5817 -61.2181 -20.3156 126.471 23.073 92.1403 -36.7997 GPRESSAVG: 454560 17.5493 -17.2586 75.4166 -73.5671 -14.6567 111.067 25.1506 102.093 -38.9812 TIMING: 454560 CPU: 1449.31, 0.00312326/step Wall: 1449.31, 0.00312326/step, 0.0394224 hours remaining, 240.605469 MB of memory in use. ENERGY: 454560 3936.0003 20391.5597 14522.6135 252.6168 -202644.8979 2794.3932 103.5554 0.0000 52046.3677 -108597.7914 299.1112 -160644.1590 -108217.4728 298.7566 -9.1895 11.8697 765354.1059 -12.6089 -12.0295 PRESSURE: 454600 -290.97 197.497 137.726 191.156 -83.2818 -100.436 29.7492 -96.1462 -298.598 GPRESSURE: 454600 -275.536 185.702 165.949 178.354 -45.5188 -20.0637 9.99524 -85.7665 -287.671 PRESSAVG: 454600 108.234 56.3856 106.736 38.3437 -28.7169 -48.385 14.9764 -45.3706 -26.8565 GPRESSAVG: 454600 110.175 64.0835 110.771 36.7717 -31.9999 -44.0699 -2.81439 -54.9266 -26.3219 TIMING: 454600 CPU: 1449.43, 0.00312596/step Wall: 1449.43, 0.00312596/step, 0.0394218 hours remaining, 240.605469 MB of memory in use. ENERGY: 454600 4012.6496 20482.6022 14537.9771 244.9803 -202799.3670 2701.0192 106.2193 0.0000 51990.8429 -108723.0764 298.7921 -160713.9193 -108358.5985 298.3945 -224.2832 -202.9087 765160.6206 17.5535 17.2845 PRESSURE: 454640 -203.27 19.1142 -13.0002 71.4749 -178.117 208.089 -58.0659 248.918 -226.19 GPRESSURE: 454640 -151.14 137.286 34.6345 40.4404 -131.262 138.507 21.4189 163.768 -222.329 PRESSAVG: 454640 12.2505 62.176 53.2573 87.939 -58.8216 -70.7406 -27.7445 -53.7274 10.1842 GPRESSAVG: 454640 11.4342 62.8915 51.5785 87.8054 -53.1751 -78.656 -21.4498 -43.1333 6.34952 TIMING: 454640 CPU: 1449.56, 0.00311574/step Wall: 1449.56, 0.00311574/step, 0.0392583 hours remaining, 240.605469 MB of memory in use. ENERGY: 454640 3945.5077 20506.9333 14524.0175 250.3726 -202795.9248 2886.8295 115.3285 0.0000 51777.4873 -108789.4483 297.5659 -160566.9356 -108426.3252 298.3075 -202.5257 -168.2436 765446.0663 -12.1290 -11.7971 PRESSURE: 454680 -153.722 5.46486 59.4813 38.3426 157.417 -324.255 119.45 -287.004 47.7521 GPRESSURE: 454680 -120.434 53.553 50.1375 98.468 185.984 -314.5 41.2813 -208.125 62.3584 PRESSAVG: 454680 -161.954 -75.2099 -43.2443 -36.639 83.5442 -100.638 -40.666 -59.7109 21.272 GPRESSAVG: 454680 -167.426 -72.0735 -44.4596 -30.9213 82.6303 -98.9206 -38.6011 -62.4199 25.6813 TIMING: 454680 CPU: 1449.68, 0.00313314/step Wall: 1449.68, 0.00313314/step, 0.0394428 hours remaining, 240.605469 MB of memory in use. ENERGY: 454680 4033.2427 20446.5598 14549.9582 253.0117 -203180.3673 3068.7216 122.3095 0.0000 51906.5490 -108800.0149 298.3077 -160706.5638 -108447.9718 298.5318 17.1489 42.6361 765854.0443 -19.0460 -19.7048 PRESSURE: 454720 87.8364 -119.075 184.556 -117.979 -144.245 187.908 332.835 182.32 -121.583 GPRESSURE: 454720 30.2625 -102.181 104.857 -104.846 -150.589 121.833 305.409 93.8588 -6.23156 PRESSAVG: 454720 -10.1897 -176.27 -64.0307 -155.742 77.4237 -89.0458 38.7167 -70.3793 12.8455 GPRESSAVG: 454720 -1.97528 -184.425 -75.1781 -153.252 70.3622 -89.8969 44.1907 -68.9107 12.6669 TIMING: 454720 CPU: 1449.81, 0.00311126/step Wall: 1449.81, 0.00311126/step, 0.0391327 hours remaining, 240.605469 MB of memory in use. ENERGY: 454720 3977.8682 20556.7042 14515.1339 224.8775 -202719.4854 2775.0848 113.7640 0.0000 51670.0771 -108885.9756 296.9486 -160556.0527 -108540.3520 298.1548 -59.3306 -42.1860 766287.9979 26.6932 27.0180 PRESSURE: 454760 42.0672 152.836 -210.134 134.758 52.854 -219.561 -72.7044 -258.454 241.711 GPRESSURE: 454760 74.101 153.601 -264.75 194.437 111.025 -171.174 77.3116 -228.295 232.615 PRESSAVG: 454760 33.5418 13.66 -52.9643 2.83157 64.9725 82.7746 110.288 61.9125 -17.174 GPRESSAVG: 454760 30.9951 14.418 -46.0811 2.18635 65.4689 92.3088 114.665 57.547 -14.1357 TIMING: 454760 CPU: 1449.93, 0.00312609/step Wall: 1449.93, 0.00312609/step, 0.0392845 hours remaining, 240.605469 MB of memory in use. ENERGY: 454760 4009.2303 20494.9201 14557.2522 238.3561 -203257.7817 2863.0642 104.9787 0.0000 52179.6202 -108810.3598 299.8770 -160989.9800 -108454.2173 299.0348 112.2108 139.2471 764313.5346 27.1134 27.4428 PRESSURE: 454800 -18.9832 -338.907 233.101 -352.465 -61.6491 165.729 312.703 134.162 28.6733 GPRESSURE: 454800 11.737 -332.606 205.7 -306.416 -92.5732 149.71 197.736 184.612 95.2054 PRESSAVG: 454800 25.1741 -145.75 -56.7242 -158.851 -90.0647 104.442 49.5776 56.9213 37.3379 GPRESSAVG: 454800 25.2675 -148.506 -59.4423 -151.561 -88.5286 96.9984 35.4458 48.7074 34.8196 TIMING: 454800 CPU: 1450.06, 0.00310399/step Wall: 1450.06, 0.00310399/step, 0.0389723 hours remaining, 240.605469 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: 454800 3962.3173 20296.9694 14518.1013 238.7132 -203149.7823 3088.8437 103.4838 0.0000 52133.7261 -108807.6276 299.6132 -160941.3537 -108440.9725 299.0863 -17.3197 4.7898 764525.3745 -9.1842 -9.4805 PRESSURE: 454840 179.628 -179.488 -8.81706 -192.367 184.334 -17.5791 8.85334 -63.9734 87.9731 GPRESSURE: 454840 241.913 -210.756 65.5087 -143.798 217.238 -18.0023 -26.3428 23.7259 77.9479 PRESSAVG: 454840 -94.3888 -51.4949 -47.7208 -69.5015 65.7799 0.699271 6.57074 -41.0051 -5.42032 GPRESSAVG: 454840 -92.445 -50.4289 -40.2329 -76.2983 67.7487 6.40262 13.6311 -39.1012 -9.45125 TIMING: 454840 CPU: 1450.18, 0.00311411/step Wall: 1450.18, 0.00311411/step, 0.0390648 hours remaining, 240.605469 MB of memory in use. ENERGY: 454840 3907.5696 20541.6788 14538.9757 240.4569 -203062.7239 2963.2485 116.6348 0.0000 52028.8612 -108725.2984 299.0106 -160754.1596 -108363.2603 299.1436 150.6449 179.0328 763747.5262 -11.3431 -11.3825 PRESSURE: 454880 -248.294 -421.924 7.75957 -415.616 0.20324 17.5846 40.9608 -5.53132 -218.146 GPRESSURE: 454880 -258.532 -366.679 -106.6 -515.877 86.7277 43.2387 -9.2296 -1.76561 -224.659 PRESSAVG: 454880 -60.9926 -238.338 -6.87601 -237.291 -11.9676 134.096 5.76572 83.5542 -9.67981 GPRESSAVG: 454880 -66.1126 -241.737 -17.6646 -231.144 -8.15712 125.175 4.4583 96.6572 -8.8493 TIMING: 454880 CPU: 1450.31, 0.00310486/step Wall: 1450.31, 0.00310486/step, 0.0389142 hours remaining, 240.605469 MB of memory in use. ENERGY: 454880 4031.5295 20620.3645 14520.8121 231.3449 -202847.2053 2631.2802 116.4784 0.0000 51854.0454 -108841.3503 298.0059 -160695.3956 -108482.7565 299.1303 -155.4124 -132.1544 763901.0601 -27.5467 -27.7064 PRESSURE: 454920 352.232 -27.6618 -283.816 -10.8575 85.7248 -157.574 -166.501 -96.1159 -162.392 GPRESSURE: 454920 384.131 -10.9901 -222.104 -84.2443 142.922 -114.443 -124.813 -116.023 -159.099 PRESSAVG: 454920 -27.5301 -70.0729 -64.2454 -55.9844 76.0819 -21.3241 11.574 7.78772 -18.964 GPRESSAVG: 454920 -15.3224 -62.7042 -58.3002 -67.6174 63.9102 -17.3642 25.1341 -11.4217 -17.6718 TIMING: 454920 CPU: 1450.43, 0.00309042/step Wall: 1450.43, 0.00309042/step, 0.0386989 hours remaining, 240.605469 MB of memory in use. ENERGY: 454920 4007.2292 20554.9673 14559.5949 237.7587 -203589.3453 3193.6055 108.7669 0.0000 52073.5625 -108853.8603 299.2675 -160927.4227 -108494.9477 299.1411 91.8550 122.6514 762168.1462 9.8626 10.3054 PRESSURE: 454960 -383.157 -191.686 -309.677 -126.598 283.436 -57.8683 -227.632 -29.9325 -164.676 GPRESSURE: 454960 -272.41 -77.7416 -244.679 -38.0696 213.203 -67.7382 -197.772 5.24407 -130.368 PRESSAVG: 454960 -65.6048 -103.676 -207.138 -71.246 -21.7283 -97.71 -98.0487 -51.6161 11.6531 GPRESSAVG: 454960 -75.3596 -101.047 -210.633 -60.6377 -15.204 -102.221 -108.269 -31.5446 14.3282 TIMING: 454960 CPU: 1450.55, 0.00309075/step Wall: 1450.55, 0.00309075/step, 0.0386687 hours remaining, 240.605469 MB of memory in use. ENERGY: 454960 3898.5759 20522.0185 14528.3062 234.2559 -202998.0413 3069.0658 115.7121 0.0000 51715.4775 -108914.6294 297.2096 -160630.1069 -108548.7649 298.3638 -88.1321 -63.1917 763621.6562 -25.2266 -25.4118 PRESSURE: 455000 -24.5311 -41.9758 169.468 59.9664 -301.684 -161.233 201.129 -167.752 77.4059 GPRESSURE: 455000 -17.5131 -90.3418 209.529 109.216 -253.67 -218.826 199.057 39.6843 125.873 PRESSAVG: 455000 98.9612 -105.745 -34.4617 -16.8737 -61.2347 -24.2468 20.0471 -14.0096 15.6782 GPRESSAVG: 455000 104.485 -110.965 -35.5023 -19.9959 -64.7864 -22.1839 15.2862 -14.9187 15.0955 TIMING: 455000 CPU: 1450.68, 0.00316202/step Wall: 1450.68, 0.00316201/step, 0.0395252 hours remaining, 240.750000 MB of memory in use. ENERGY: 455000 4021.4786 20426.7159 14562.9219 242.3867 -202843.6526 2576.9813 121.3861 0.0000 52058.2351 -108833.5470 299.1794 -160891.7821 -108472.6767 298.0447 -82.9363 -48.4366 763719.7115 17.8016 18.2649 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 249.646 -185.152 -249.39 -88.1475 -7.08118 -72.9087 -221.815 -35.3006 -113.75 GPRESSURE: 455040 256.418 -63.7699 -276.608 -42.8122 46.705 -138.231 -76.2349 4.66404 -93.3814 PRESSAVG: 455040 7.01738 -2.57748 -5.03049 91.8565 -16.7358 -144.732 24.066 -139.29 -10.6455 GPRESSAVG: 455040 1.10233 -4.34691 1.04826 88.5699 -4.65406 -144.707 27.1308 -139.873 -16.1231 TIMING: 455040 CPU: 1450.89, 0.00518194/step Wall: 1450.89, 0.00518194/step, 0.0647167 hours remaining, 240.750000 MB of memory in use. ENERGY: 455040 4024.5154 20420.3073 14569.3604 245.6417 -203299.1588 3118.2359 115.7708 0.0000 52029.5352 -108775.7922 299.0145 -160805.3274 -108418.1666 298.5069 42.9382 69.9140 763189.1480 -6.7880 -6.5583 PRESSURE: 455080 -39.4674 121.526 69.533 215.678 96.9048 -40.0569 81.3743 6.13928 -7.01881 GPRESSURE: 455080 6.32682 93.3787 91.5524 194.934 113.869 -29.4363 170.296 -86.0071 2.87141 PRESSAVG: 455080 62.0949 -151.134 -20.8034 -49.4439 43.2378 -133.581 3.5984 -92.6655 11.2983 GPRESSAVG: 455080 72.6668 -140.052 -27.7103 -43.8345 30.3018 -132.17 8.29697 -111.298 12.3803 TIMING: 455080 CPU: 1451.01, 0.00310812/step Wall: 1451.01, 0.00310812/step, 0.0387824 hours remaining, 240.750000 MB of memory in use. ENERGY: 455080 3945.9533 20591.0417 14519.3522 221.5246 -203129.3982 3045.3585 118.1385 0.0000 52024.2259 -108663.8034 298.9839 -160688.0294 -108297.2566 298.5426 16.8062 41.0225 763974.0901 38.8770 38.4496 PRESSURE: 455120 -17.7818 -206.786 -122.039 -95.686 -147.874 101.154 -122.465 211.495 -304.701 GPRESSURE: 455120 0.259261 -20.7179 -8.82036 -104.979 -94.1359 135.741 -216.213 231.705 -297.953 PRESSAVG: 455120 49.5392 -56.4549 71.3668 46.1667 -143.291 -83.1038 75.2646 -5.71397 -12.1038 GPRESSAVG: 455120 39.6471 -59.7086 80.9795 47.6985 -133.805 -74.3776 68.3088 11.7516 -10.363 TIMING: 455120 CPU: 1451.14, 0.00310079/step Wall: 1451.14, 0.00310079/step, 0.0386565 hours remaining, 240.750000 MB of memory in use. ENERGY: 455120 4039.7244 20345.2955 14537.7716 256.8515 -203102.3531 2975.4088 119.6261 0.0000 52120.5393 -108707.1358 299.5375 -160827.6751 -108342.2708 298.7289 -156.7855 -130.6098 765776.8268 -35.2851 -34.8403 PRESSURE: 455160 -79.8842 -28.9493 -246.888 63.3497 -236.988 78.5052 -264.397 103.671 -34.7222 GPRESSURE: 455160 -24.906 -98.7739 -217.526 -15.3597 -211.135 1.1761 -264.711 -21.1498 -25.9431 PRESSAVG: 455160 151.884 -130.081 89.5223 -19.5536 -96.3112 47.5818 77.149 124.745 -18.3272 GPRESSAVG: 455160 155.802 -131.611 86.4139 -28.5115 -98.6046 38.346 75.3463 111.619 -19.489 TIMING: 455160 CPU: 1451.26, 0.00309929/step Wall: 1451.26, 0.00309929/step, 0.0386034 hours remaining, 240.750000 MB of memory in use. ENERGY: 455160 3987.1734 20367.3500 14549.8840 239.8824 -203217.3786 2923.2073 118.3390 0.0000 52213.6476 -108817.8951 300.0726 -161031.5427 -108458.6789 298.5452 -117.1981 -87.3281 764699.1295 12.4151 12.5696 PRESSURE: 455200 -64.6856 -114.155 162.286 -54.313 -52.6856 167.276 120.897 114.419 -224.571 GPRESSURE: 455200 -14.3894 -121.095 140.447 69.7738 15.0107 144.274 45.3005 47.0493 -253.393 PRESSAVG: 455200 126.894 -79.1263 44.1278 -3.02858 3.01046 4.14265 11.8503 -13.2375 25.3533 GPRESSAVG: 455200 124.129 -82.5102 34.0354 2.63459 4.69544 10.2661 21.0869 -12.8543 25.5095 TIMING: 455200 CPU: 1451.38, 0.00312821/step Wall: 1451.38, 0.00312821/step, 0.0389289 hours remaining, 240.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 455200 3950.8631 20442.3738 14451.4756 245.6429 -203390.1417 3239.9769 110.2068 0.0000 52135.3112 -108814.2914 299.6224 -160949.6026 -108457.3072 299.1434 -113.9809 -84.2572 764442.6787 51.7526 51.4447 PRESSURE: 455240 233.966 -49.7252 -35.7066 -64.1458 -13.3453 -126.129 -107.939 -109.204 -97.7315 GPRESSURE: 455240 253.949 -99.6117 67.776 -125.354 -14.7513 -111.562 -106.897 -38.9257 -46.6016 PRESSAVG: 455240 -24.8167 -61.6696 51.9093 -39.8469 -14.8931 54.7517 4.66987 16.8325 -4.65124 GPRESSAVG: 455240 -27.6138 -63.4932 53.5594 -44.1359 -13.8418 58.4549 9.69858 18.4302 -4.19065 TIMING: 455240 CPU: 1451.51, 0.00310434/step Wall: 1451.51, 0.00310434/step, 0.0385973 hours remaining, 240.750000 MB of memory in use. ENERGY: 455240 3941.8831 20475.8226 14542.4229 254.2236 -203214.7105 3028.1800 107.1283 0.0000 52055.6043 -108809.4457 299.1643 -160865.0499 -108432.9429 298.5727 40.9631 64.1986 765527.5243 -14.7870 -15.2154 PRESSURE: 455280 85.6578 -129.806 26.2419 -128.095 129.972 -282.677 -115.008 -198.106 582.232 GPRESSURE: 455280 238.562 -57.9453 96.8847 0.623652 121.583 -300.478 -63.7796 2.41267 532.439 PRESSAVG: 455280 72.0148 -7.50092 63.0599 -25.692 7.83741 -120.671 -47.3853 -59.1426 8.68601 GPRESSAVG: 455280 74.8448 -4.25306 68.3966 -24.2655 5.27377 -130.407 -52.6202 -47.0368 9.35035 TIMING: 455280 CPU: 1451.63, 0.00311847/step Wall: 1451.63, 0.00311847/step, 0.0387383 hours remaining, 240.750000 MB of memory in use. ENERGY: 455280 3965.1472 20353.9724 14565.3367 244.0819 -203048.3552 3062.7416 118.1111 0.0000 51832.7574 -108906.2069 297.8836 -160738.9643 -108551.7748 298.7231 265.9539 297.5280 765802.2670 29.5127 29.8230 PRESSURE: 455320 64.3516 -37.5049 -176.155 17.6595 234.046 186.2 -309.097 228.393 -82.9736 GPRESSURE: 455320 114.235 29.3585 -146.192 10.9957 191.726 163.672 -259.067 133.481 -15.4735 PRESSAVG: 455320 -1.01541 -44.3017 68.8326 -11.1229 48.3317 -90.0069 -83.0366 -16.0635 -51.9031 GPRESSAVG: 455320 -6.26666 -38.5113 70.8931 -6.25752 50.746 -91.4705 -80.4352 -23.9292 -49.8399 TIMING: 455320 CPU: 1451.76, 0.00312685/step Wall: 1451.76, 0.00312685/step, 0.0388077 hours remaining, 240.750000 MB of memory in use. ENERGY: 455320 4021.1644 20481.6287 14516.4315 242.8085 -203313.5237 3182.6809 116.9375 0.0000 51928.5303 -108823.3420 298.4340 -160751.8723 -108466.1204 298.5973 71.8080 96.8293 764686.5068 -1.5289 -1.7869 PRESSURE: 455360 93.0547 -73.775 255.336 8.8598 -287.422 -209.479 168.682 -210.528 -63.5346 GPRESSURE: 455360 3.78717 -93.6369 268.183 -49.4191 -192.45 -254.684 37.2226 -154.642 3.30139 PRESSAVG: 455360 -0.84059 -43.462 203.005 28.3086 -18.5372 -56.7662 104.547 -44.1035 17.9274 GPRESSAVG: 455360 6.4652 -51.7629 200.697 20.6184 -21.996 -64.3088 93.2181 -40.9097 14.3445 TIMING: 455360 CPU: 1451.88, 0.0031177/step Wall: 1451.88, 0.0031177/step, 0.0386595 hours remaining, 240.750000 MB of memory in use. ENERGY: 455360 4045.9946 20432.7488 14488.3927 266.5482 -202983.0169 3059.6254 109.0353 0.0000 51807.7408 -108772.9311 297.7398 -160580.6719 -108413.8474 298.7130 -85.9673 -61.7871 765270.3083 -0.4835 -0.3954 PRESSURE: 455400 -656.575 5.00278 -209.144 61.7832 -49.0347 284.916 -185.036 313.037 -169.515 GPRESSURE: 455400 -500.235 49.0693 -151.417 55.2671 -52.9242 263.763 -211.091 259.596 -259.287 PRESSAVG: 455400 -19.4941 19.7545 -8.49183 88.9441 29.4965 77.3703 -39.5428 83.5238 9.98867 GPRESSAVG: 455400 -16.6958 21.1206 -8.76388 96.7474 25.8372 95.2213 -34.0907 79.7356 9.85461 TIMING: 455400 CPU: 1452.01, 0.00312336/step Wall: 1452.01, 0.00312336/step, 0.0386949 hours remaining, 240.750000 MB of memory in use. ENERGY: 455400 3922.1960 20499.5211 14595.2278 259.8139 -202977.8386 2887.9017 109.4405 0.0000 51824.9176 -108878.8200 297.8385 -160703.7376 -108519.1160 298.6576 -291.7083 -270.8154 765456.6628 6.6637 6.3320 PRESSURE: 455440 -103.437 3.87971 -11.0061 59.5248 -427.602 -36.414 45.3971 -54.6041 -169.09 GPRESSURE: 455440 -95.935 -24.4445 -39.4971 -35.5588 -317.746 -29.261 10.191 -107.356 -178.804 PRESSAVG: 455440 -116.05 -50.5402 1.40678 6.7155 101.833 -148.135 45.0432 -132.066 5.38821 GPRESSAVG: 455440 -119.609 -39.9005 -2.80132 -10.4508 109.584 -162.64 39.6012 -130.574 2.38221 TIMING: 455440 CPU: 1452.13, 0.00312123/step Wall: 1452.13, 0.00312123/step, 0.0386339 hours remaining, 240.750000 MB of memory in use. ENERGY: 455440 3991.4165 20570.8015 14578.3659 244.0854 -203123.3928 2736.2729 111.7055 0.0000 51949.1166 -108941.6286 298.5523 -160890.7452 -108571.2396 298.3304 -233.3763 -197.4949 764511.1881 -2.9429 -2.5473 PRESSURE: 455480 127.13 106.257 -131.109 138.868 176.513 -75.3737 -17.7833 -90.3788 -155.305 GPRESSURE: 455480 181.093 137.796 -57.9671 159.238 78.8646 -34.7065 140.312 -103.499 -34.3597 PRESSAVG: 455480 -129.549 37.2395 -156.697 85.3479 78.7756 -32.5225 -68.3502 -61.1313 -62.6714 GPRESSAVG: 455480 -133.391 32.2347 -159.741 96.5145 76.6604 -28.3561 -56.9482 -54.1657 -56.8835 TIMING: 455480 CPU: 1452.26, 0.00311321/step Wall: 1452.26, 0.00311321/step, 0.0385001 hours remaining, 240.750000 MB of memory in use. ENERGY: 455480 4000.4681 20529.1348 14535.3429 242.7431 -203303.2420 2959.7352 122.2192 0.0000 51971.3482 -108942.2505 298.6801 -160913.5987 -108582.5506 298.5199 49.4460 75.1994 763894.2478 -37.8149 -37.8715 PRESSURE: 455520 257.035 92.1203 -39.2652 96.712 -180.105 -10.5883 95.941 0.874457 -337.153 GPRESSURE: 455520 140.152 3.22739 -112.359 44.8451 -125.668 -48.4848 137.076 -18.3289 -191.131 PRESSAVG: 455520 24.4836 -89.0624 -42.7399 -69.2829 0.509438 53.9811 81.646 49.1869 79.6707 GPRESSAVG: 455520 34.5631 -96.7713 -35.7977 -65.4648 -1.95059 61.6082 78.2797 36.8108 72.566 TIMING: 455520 CPU: 1452.38, 0.00311201/step Wall: 1452.38, 0.00311201/step, 0.0384507 hours remaining, 240.750000 MB of memory in use. ENERGY: 455520 3994.1384 20458.6627 14652.5961 230.2538 -203460.1537 3059.0316 115.3420 0.0000 52110.7793 -108839.3499 299.4814 -160950.1292 -108474.8228 298.6781 -86.7406 -58.8823 763575.4285 34.8879 35.0595 PRESSURE: 455560 428.525 -88.6589 -89.8805 -94.8269 -20.8657 -74.8976 30.5111 -25.1962 -11.0063 GPRESSURE: 455560 476.517 -81.5133 -75.6503 -132.375 15.0533 -124.137 -20.3743 -20.9886 6.88085 PRESSAVG: 455560 198.789 -11.4065 -14.5449 -7.45714 -97.0328 -16.9913 123.101 14.9331 17.3431 GPRESSAVG: 455560 195.656 -7.92462 -8.10149 -12.8971 -93.4173 -29.6376 121.739 31.9125 17.0217 TIMING: 455560 CPU: 1452.51, 0.00310043/step Wall: 1452.51, 0.00310043/step, 0.0382731 hours remaining, 240.750000 MB of memory in use. ENERGY: 455560 3969.6036 20620.4355 14578.1973 249.0123 -203573.9105 3292.0777 119.7960 0.0000 51904.3416 -108840.4466 298.2950 -160744.7881 -108478.3154 298.3107 132.2178 166.1503 763076.7388 39.6998 39.7534 PRESSURE: 455600 232.059 -94.4917 -164.66 -98.0408 -281.431 48.651 -124.005 115.24 -226.121 GPRESSURE: 455600 199.752 -186.785 -183.205 -73.1199 -191.179 -24.8926 -39.0138 -72.5937 -202.7 PRESSAVG: 455600 8.03077 -75.3234 -124.121 -81.1191 -115.955 -44.4005 -38.7681 3.08932 -64.8148 GPRESSAVG: 455600 4.79006 -78.6307 -129.331 -84.7009 -118.337 -37.346 -32.4672 -8.03147 -58.1413 TIMING: 455600 CPU: 1452.63, 0.00312062/step Wall: 1452.63, 0.00312062/step, 0.0384876 hours remaining, 240.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 455600 3973.6331 20574.4018 14590.3533 255.3861 -203376.0150 2961.7892 119.6743 0.0000 51935.8900 -108964.8871 298.4763 -160900.7771 -108603.1394 298.6515 -91.8312 -64.7092 763827.6297 -57.5798 -57.2293 PRESSURE: 455640 105.055 143.112 50.2749 152.041 -80.0481 -12.9795 21.8369 27.3086 310.202 GPRESSURE: 455640 227.531 163.282 39.9901 139.667 -18.0787 -6.87269 120.237 129.534 209.841 PRESSAVG: 455640 11.7025 20.9031 -49.9705 16.9177 -75.1105 -43.4399 -59.8583 7.79617 49.139 GPRESSAVG: 455640 16.3412 27.4303 -54.0327 21.0868 -74.4884 -40.6086 -70.9421 12.4203 44.1244 TIMING: 455640 CPU: 1452.76, 0.00313795/step Wall: 1452.76, 0.00313794/step, 0.0386664 hours remaining, 240.750000 MB of memory in use. ENERGY: 455640 3961.9017 20411.3618 14519.3634 229.6867 -203723.9653 3491.6777 108.3001 0.0000 52115.5372 -108886.1369 299.5087 -161001.6741 -108518.4505 298.3870 111.7363 139.7647 763317.7858 -4.7564 -4.6743 PRESSURE: 455680 -461.631 101.71 -21.0845 136.246 219.922 119.473 -61.2379 86.6398 10.2525 GPRESSURE: 455680 -395.271 105.063 -116.196 36.5377 151.736 117.929 -31.1791 -49.3953 78.2973 PRESSAVG: 455680 -105.793 -5.06026 -59.866 18.8057 45.6478 64.4545 -94.749 76.9605 12.8845 GPRESSAVG: 455680 -107.722 -7.72484 -51.7865 17.1962 44.6274 53.5282 -84.6371 76.0503 16.1399 TIMING: 455680 CPU: 1452.88, 0.00311229/step Wall: 1452.88, 0.0031123/step, 0.0383158 hours remaining, 240.750000 MB of memory in use. ENERGY: 455680 3980.3870 20520.2783 14558.2301 233.4816 -203001.1402 2906.5325 114.2344 0.0000 51732.9005 -108955.0957 297.3097 -160687.9963 -108599.1824 298.2677 -77.1523 -55.0793 764177.3993 -15.7537 -15.6515 PRESSURE: 455720 -289.666 163.023 99.5811 209.075 -148.728 88.0497 112.985 21.8741 -6.32967 GPRESSURE: 455720 -260.366 158.015 124.628 224.393 -60.5471 78.2185 84.4458 6.04193 -40.8911 PRESSAVG: 455720 -44.2845 104.562 86.7048 142.209 -8.62609 50.7672 71.9696 -7.96722 -69.7091 GPRESSAVG: 455720 -38.9394 111.979 84.1467 136.425 -10.6317 56.4829 58.4791 -6.13304 -72.8992 TIMING: 455720 CPU: 1453.01, 0.00311624/step Wall: 1453.01, 0.00311624/step, 0.0383298 hours remaining, 240.750000 MB of memory in use. ENERGY: 455720 3940.6631 20344.2575 14574.6560 251.5269 -203274.6612 3043.1446 115.1501 0.0000 52107.3077 -108897.9554 299.4614 -161005.2630 -108524.6274 297.9137 -148.2414 -120.6013 764131.5000 -40.8732 -40.8235 PRESSURE: 455760 235.201 -154.853 -100.376 -105.487 53.3135 72.1343 -60.583 39.2294 153.218 GPRESSURE: 455760 247.882 -196.133 -153.733 -163.192 101.566 113.091 47.3496 63.5769 170.95 PRESSAVG: 455760 54.2022 -79.53 -24.8654 -19.1909 2.71419 68.2347 -3.22441 17.3018 -14.1447 GPRESSAVG: 455760 45.2693 -79.6128 -23.5854 -9.97053 3.74228 73.3453 12.9314 22.5307 -6.98071 TIMING: 455760 CPU: 1453.13, 0.00310425/step Wall: 1453.13, 0.00310425/step, 0.0381478 hours remaining, 240.750000 MB of memory in use. ENERGY: 455760 3942.0296 20588.2188 14647.8622 235.5906 -203310.2394 3040.7565 121.0938 0.0000 51933.4467 -108801.2411 298.4622 -160734.6878 -108438.6007 298.3621 147.2442 173.4659 763705.7114 14.2572 14.0103 PRESSURE: 455800 -359.205 65.2749 230.121 92.9807 -111.839 96.4794 271.428 98.0417 -24.2213 GPRESSURE: 455800 -261.889 149.56 223.568 162.436 -136.876 13.586 133.678 144.283 -30.6095 PRESSAVG: 455800 -48.5723 4.76294 -0.707247 34.1967 31.9697 -12.1612 30.9053 -29.3105 10.0475 GPRESSAVG: 455800 -46.8696 -8.93035 -2.72269 39.2384 37.3113 -12.4721 13.5806 -38.0668 2.98962 TIMING: 455800 CPU: 1453.26, 0.00313632/step Wall: 1453.26, 0.00313632/step, 0.038507 hours remaining, 240.750000 MB of memory in use. ENERGY: 455800 3952.8963 20409.2520 14624.2004 266.0932 -202722.2171 2562.3028 111.3451 0.0000 52021.5363 -108774.5910 298.9685 -160796.1273 -108414.0428 298.3590 -165.0881 -143.1248 763886.3489 -2.1850 -2.1895 PRESSURE: 455840 -175.172 -152.113 -210.137 -135.5 328.483 135.622 -170.583 136.687 -218.549 GPRESSURE: 455840 -195.116 -233.089 -201.873 -196.886 423.623 95.4767 -92.5602 170.85 -215.758 PRESSAVG: 455840 -19.3568 -28.9403 -50.7882 4.42982 21.182 -86.3263 -0.701707 -80.6374 32.1671 GPRESSAVG: 455840 -21.9697 -27.1076 -49.4014 -9.92412 20.2989 -95.3147 8.16636 -76.5726 36.4335 TIMING: 455840 CPU: 1453.38, 0.00309615/step Wall: 1453.38, 0.00309615/step, 0.0379794 hours remaining, 240.750000 MB of memory in use. ENERGY: 455840 3956.7201 20473.4021 14605.7416 232.3973 -203215.3548 2912.3117 113.4293 0.0000 52102.7585 -108818.5944 299.4353 -160921.3529 -108458.6315 298.5869 -21.7459 4.2498 764188.4985 11.3308 11.5876 PRESSURE: 455880 5.10234 -247.262 334.927 -212.003 157.282 51.7703 308.371 -2.45259 -38.3904 GPRESSURE: 455880 147.085 -327.932 301.027 -137.565 117.486 17.6738 282.375 -34.5283 -60.1153 PRESSAVG: 455880 -0.770889 -146.502 -7.84121 -133.844 -54.1469 70.2729 6.66139 36.858 43.9863 GPRESSAVG: 455880 1.55303 -149.348 -17.641 -115.094 -50.7136 76.2627 2.38284 36.1204 36.7754 TIMING: 455880 CPU: 1453.5, 0.00311727/step Wall: 1453.5, 0.00311727/step, 0.0382039 hours remaining, 240.750000 MB of memory in use. ENERGY: 455880 3953.9526 20354.7523 14673.7396 234.3253 -203342.5162 3096.8654 113.5546 0.0000 52092.5528 -108822.7736 299.3766 -160915.3264 -108457.2154 298.7950 41.3313 68.1517 764429.9443 -3.6438 -4.1284 PRESSURE: 455920 -161.683 -122.958 -124.211 -82.0334 -518.518 -196.614 -266.18 -232.389 13.2837 GPRESSURE: 455920 -180.717 -75.2316 -46.3171 -47.4792 -408.914 -259.968 -309.549 -141.007 12.7498 PRESSAVG: 455920 122.117 -8.41644 36.7119 48.894 -75.2132 46.7062 -51.475 -8.39021 -35.943 GPRESSAVG: 455920 125.026 -14.3808 50.0384 41.0641 -83.9734 42.5433 -48.2622 -6.45034 -29.7663 TIMING: 455920 CPU: 1453.63, 0.00313234/step Wall: 1453.63, 0.00313234/step, 0.0383538 hours remaining, 240.750000 MB of memory in use. ENERGY: 455920 3979.7782 20452.6429 14614.6451 254.3766 -203213.7682 3021.7004 118.0235 0.0000 51968.3507 -108804.2508 298.6628 -160772.6015 -108448.8498 298.5731 -222.3056 -192.2936 764899.2127 3.6537 3.7620 PRESSURE: 455960 -52.0592 -95.6481 561.41 -97.1728 -304.254 22.1821 356.935 67.8848 -104.038 GPRESSURE: 455960 -101.203 27.3969 604.328 -75.0126 -262.139 1.98784 154.657 -21.1932 -45.1159 PRESSAVG: 455960 82.3714 -5.44638 262.468 9.52796 -128.663 105.091 86.9947 118.628 -8.97214 GPRESSAVG: 455960 77.5332 18.1924 260.235 9.07166 -124.969 107.985 88.3855 110.547 -8.12078 TIMING: 455960 CPU: 1453.75, 0.00312354/step Wall: 1453.75, 0.00312354/step, 0.0382113 hours remaining, 240.750000 MB of memory in use. ENERGY: 455960 4047.5568 20530.9079 14569.8715 251.3342 -202961.1747 2829.5402 119.9421 0.0000 51932.5794 -108679.4426 298.4572 -160612.0220 -108320.0565 298.6291 -153.4505 -136.1524 765047.3950 -18.4213 -18.5190 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 -181.816 -4.0122 -53.096 -28.1344 -109.622 114.303 -187.052 160.209 -112.316 GPRESSURE: 456000 -74.3184 -82.3433 -24.6317 10.2094 -80.2321 129.754 -125.439 224.18 -167.389 PRESSAVG: 456000 58.8052 -49.6074 229.103 -67.5787 37.9191 58.3438 46.717 106.094 -9.58562 GPRESSAVG: 456000 62.3124 -66.2656 232.376 -69.0416 36.3262 56.6181 46.9173 117.072 -12.0301 TIMING: 456000 CPU: 1453.96, 0.00504654/step Wall: 1453.96, 0.00504654/step, 0.0616799 hours remaining, 240.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 456000 4017.3539 20535.3010 14530.2147 256.6640 -203405.2354 3232.8699 126.7873 0.0000 52033.9065 -108672.1383 299.0396 -160706.0448 -108318.5737 299.3690 -134.5846 -107.3131 764349.5883 29.0462 28.8695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 456000 PRESSURE: 456040 44.5881 90.3374 428.997 117.339 119.139 276.496 350.218 341.031 -192.554 GPRESSURE: 456040 50.6508 50.1762 466.728 236.254 167.598 164.425 228.506 368.728 -166.971 PRESSAVG: 456040 100.029 0.781511 203.268 -1.48137 -61.2979 123.187 94.6578 177.961 15.377 GPRESSAVG: 456040 98.381 3.2996 193.337 6.30516 -61.5201 124.07 93.5529 167.476 19.0237 TIMING: 456040 CPU: 1454.1, 0.00370732/step Wall: 1454.1, 0.00370732/step, 0.0452705 hours remaining, 240.750000 MB of memory in use. ENERGY: 456040 4028.0921 20479.4841 14563.0463 243.3615 -203151.6732 3045.9709 132.3141 0.0000 51994.4289 -108664.9751 298.8127 -160659.4041 -108312.8555 299.8334 -9.6092 17.0925 764946.6026 18.0360 18.6282 PRESSURE: 456080 -356.054 -159.435 -44.109 -114.545 -426.343 87.5439 -66.259 30.933 -280.167 GPRESSURE: 456080 -233.434 -152.967 -20.2666 -45.949 -466.781 88.4727 -58.0032 -21.63 -260.065 PRESSAVG: 456080 22.9755 -78.61 157.958 -29.7858 -5.57036 56.1882 108.175 61.4411 -7.48472 GPRESSAVG: 456080 21.8107 -76.1889 159.723 -39.6698 -1.27385 57.8964 120.119 58.6412 -11.8768 TIMING: 456080 CPU: 1454.23, 0.00312932/step Wall: 1454.23, 0.00312932/step, 0.0381777 hours remaining, 240.750000 MB of memory in use. ENERGY: 456080 3975.2038 20410.3168 14473.9221 254.9889 -203184.1188 3103.2677 118.6379 0.0000 52096.8190 -108750.9626 299.4011 -160847.7815 -108383.0282 298.7538 -354.1882 -320.0932 765236.1543 3.3068 2.8867 PRESSURE: 456120 -169.298 31.4057 -171.339 49.3594 150.302 184.757 -147.337 95.8554 195.304 GPRESSURE: 456120 -174.902 92.8249 -140.496 109.436 206.864 205.556 -99.1956 75.3027 212.77 PRESSAVG: 456120 -100.889 8.46582 -40.0974 32.0877 118.875 73.4968 -36.6942 -15.367 30.9214 GPRESSAVG: 456120 -95.3134 8.9635 -40.665 39.1725 109.987 73.2402 -42.7855 -6.98483 35.7639 TIMING: 456120 CPU: 1454.35, 0.00312949/step Wall: 1454.35, 0.00312949/step, 0.0381451 hours remaining, 240.750000 MB of memory in use. ENERGY: 456120 3934.8088 20437.7641 14585.0079 252.6792 -203544.0697 3421.2783 120.3172 0.0000 52081.8929 -108710.3214 299.3154 -160792.2143 -108343.4994 298.8900 58.7694 81.5771 764281.4837 16.3024 16.8127 PRESSURE: 456160 83.3232 -76.5813 196.455 -88.6248 201.906 -36.2366 203.065 -98.2085 178.141 GPRESSURE: 456160 157.962 -45.9159 301.639 -176.045 134.565 -36.9508 106.829 -58.4032 238.625 PRESSAVG: 456160 114.576 -16.8003 42.2833 -12.6106 -116.944 48.9143 58.401 -35.3737 33.3743 GPRESSAVG: 456160 102.724 -11.9434 52.5638 -19.8398 -107.211 43.99 46.6466 -39.3926 35.2298 TIMING: 456160 CPU: 1454.48, 0.00312996/step Wall: 1454.48, 0.00312996/step, 0.0381159 hours remaining, 240.750000 MB of memory in use. ENERGY: 456160 3987.8497 20417.5808 14627.5453 240.2437 -203160.3771 3041.3140 120.6779 0.0000 52023.6224 -108701.5433 298.9805 -160725.1658 -108337.3120 298.9022 154.4565 177.0506 764936.6608 10.3354 10.2476 PRESSURE: 456200 -130.341 -95.7862 78.7168 -97.2273 -118.106 225.661 71.0329 260.077 -52.1607 GPRESSURE: 456200 -12.0318 -25.6501 23.5792 14.4552 -58.1825 203.712 47.5364 165.309 -146.13 PRESSAVG: 456200 1.28506 -5.97321 65.6545 -14.4399 14.585 28.0609 69.6086 14.5923 41.8487 GPRESSAVG: 456200 17.354 -13.1078 62.3085 -11.4271 4.24987 25.7745 69.208 19.6294 37.3182 TIMING: 456200 CPU: 1454.6, 0.00310561/step Wall: 1454.6, 0.00310561/step, 0.0377849 hours remaining, 240.750000 MB of memory in use. ENERGY: 456200 3920.0615 20558.8225 14507.5568 257.1095 -203239.9595 3149.4828 123.8091 0.0000 52022.3701 -108700.7472 298.9733 -160723.1173 -108342.0696 299.0638 -100.2024 -72.1148 766158.3728 19.2396 19.6407 PRESSURE: 456240 45.0128 -117.087 93.746 -128.124 -23.7637 -64.4277 33.954 -28.2069 100.544 GPRESSURE: 456240 -58.5098 -35.0561 146.948 -132.56 62.1486 50.6596 -99.5987 -162.87 195.308 PRESSAVG: 456240 68.1645 -35.5725 110.883 -39.1866 14.5501 -173.815 71.038 -127.936 -68.5654 GPRESSAVG: 456240 52.3576 -31.5193 107.085 -39.5124 24.0767 -169.807 69.5405 -129.657 -62.5057 TIMING: 456240 CPU: 1454.73, 0.00311933/step Wall: 1454.73, 0.00311933/step, 0.0379171 hours remaining, 240.750000 MB of memory in use. ENERGY: 456240 3928.0892 20592.3246 14596.2721 258.1218 -203202.8171 3106.4339 126.3067 0.0000 51903.1992 -108692.0696 298.2884 -160595.2688 -108345.1730 299.4304 40.5977 66.3157 764861.9892 4.7164 4.6429 PRESSURE: 456280 311.525 8.1487 132.825 -25.5338 419.225 205.995 94.0218 174.815 -178.804 GPRESSURE: 456280 396.455 -48.1038 187.309 13.1527 389.098 287.822 -21.7519 181.923 -150.257 PRESSAVG: 456280 -64.2112 -1.6526 77.1677 -23.2554 -88.2739 6.02139 37.2293 -2.94517 59.1042 GPRESSAVG: 456280 -51.4065 -10.7487 82.7292 -23.761 -97.2631 6.41656 49.7578 -1.44611 56.2025 TIMING: 456280 CPU: 1454.85, 0.00311021/step Wall: 1454.85, 0.00311021/step, 0.0377717 hours remaining, 240.750000 MB of memory in use. ENERGY: 456280 3951.1345 20514.0114 14546.7474 241.3337 -203201.7368 3171.9658 128.4114 0.0000 52014.4938 -108633.6387 298.9280 -160648.1326 -108267.8874 298.2590 183.9819 211.7655 764865.0818 -31.1270 -30.8224 LDB: ============= START OF LOAD BALANCING ============== 1468.05 LDB: ============== END OF LOAD BALANCING =============== 1468.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1468.05 PRESSURE: 456320 320.079 -29.4471 162.705 -64.5687 -101.091 -293.474 103.312 -375.32 -210.276 GPRESSURE: 456320 293.135 85.6178 143.039 -37.3888 -71.7042 -336.658 137.082 -346.121 -135.672 PRESSAVG: 456320 176.961 16.888 115.849 -14.336 -94.0393 95.3364 57.2013 40.3057 8.97037 GPRESSAVG: 456320 174.73 22.9725 109.253 -9.09276 -91.0157 93.7468 48.6732 44.0612 8.6312 TIMING: 456320 CPU: 1454.98, 0.00318571/step Wall: 1454.98, 0.00318571/step, 0.0386533 hours remaining, 237.750000 MB of memory in use. ENERGY: 456320 3998.5999 20747.9534 14612.1049 263.2436 -203499.8171 3291.6766 122.3598 0.0000 51836.4879 -108627.3911 297.9050 -160463.8790 -108277.2569 299.4969 2.9038 28.5862 765024.5241 30.6308 30.7817 PRESSURE: 456360 -9.28158 -5.15274 -34.0475 -59.4774 -97.3128 298.436 -35.1943 145.082 364.395 GPRESSURE: 456360 -35.6113 -8.79357 24.7494 3.69766 23.6907 267.283 -33.271 142.779 349.946 PRESSAVG: 456360 84.4739 42.6226 -13.695 -13.6443 -51.5009 21.5682 -37.9051 -95.4283 -36.8328 GPRESSAVG: 456360 78.8948 33.036 -16.1357 -12.8126 -48.1845 25.6891 -27.8593 -107.801 -34.4127 TIMING: 456360 CPU: 1455.11, 0.00312499/step Wall: 1455.11, 0.003125/step, 0.0378819 hours remaining, 237.750000 MB of memory in use. ENERGY: 456360 4000.8011 20480.1965 14520.2671 249.8766 -203397.0985 3288.4196 121.4588 0.0000 52135.6092 -108600.4697 299.6241 -160736.0789 -108235.6422 299.6194 85.9336 112.6753 765609.3649 -1.2866 -1.2341 LDB: ============= START OF LOAD BALANCING ============== 1468.36 LDB: Largest compute 6987 load 0.031693 is 16.1% of average load 0.196310 LDB: Average compute 0.004395 is 2.2% of average load 0.196310 LDB: TIME 1468.37 LOAD: AVG 0.19631 MAX 0.2175 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.75 MB LDB: TIME 1468.37 LOAD: AVG 0.19631 MAX 0.2175 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.75 MB LDB: TIME 1468.37 LOAD: AVG 0.19631 MAX 0.2175 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.75 MB LDB: ============== END OF LOAD BALANCING =============== 1468.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1468.37 PRESSURE: 456400 -375.717 55.9982 114.759 -3.87756 -166.195 300.505 103.303 167.647 -763.675 GPRESSURE: 456400 -407.079 65.3687 126.378 32.5285 -168.911 348.446 -6.2676 225.759 -645.603 PRESSAVG: 456400 -26.4538 64.0127 22.4642 7.22169 2.98057 102.514 14.9003 -44.636 29.7468 GPRESSAVG: 456400 -22.3164 79.6763 19.863 7.0892 2.97808 101.39 13.3529 -34.0114 24.5812 TIMING: 456400 CPU: 1455.24, 0.00342063/step Wall: 1455.24, 0.00342063/step, 0.0414276 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 456400 4061.1259 20522.7881 14500.0807 230.6635 -202628.0423 2709.5939 111.8607 0.0000 51983.2974 -108508.6321 298.7487 -160491.9295 -108140.9463 299.0138 -435.1958 -407.1977 766981.0831 2.0912 1.7476 PRESSURE: 456440 -11.8705 -24.333 -39.7221 -69.629 59.416 65.2638 -53.4833 -26.3595 286.674 GPRESSURE: 456440 46.4291 -1.86989 -61.2851 -131.447 134.856 -3.81523 -54.0429 70.6606 212.385 PRESSAVG: 456440 -15.5073 61.1893 65.4162 3.01611 -21.2837 174.956 58.6743 60.2345 -2.8437 GPRESSAVG: 456440 -15.2383 52.7849 66.5578 -10.3116 -25.8016 169.25 51.8536 65.2977 -0.0223971 TIMING: 456440 CPU: 1455.37, 0.00311651/step Wall: 1455.37, 0.00311651/step, 0.0377098 hours remaining, 238.640625 MB of memory in use. ENERGY: 456440 4051.4331 20484.1787 14562.6586 246.8203 -203353.5072 3318.5237 102.4211 0.0000 52060.7919 -108526.6797 299.1941 -160587.4716 -108161.5445 298.9234 111.4066 131.2235 764887.7144 -13.2116 -13.6874 PRESSURE: 456480 -24.3044 -121.545 185.18 -128.492 -286.464 -45.0754 160.185 -93.9609 -498.243 GPRESSURE: 456480 -36.554 8.40708 123.341 -157.584 -253.148 5.63868 175.827 -191.165 -424.715 PRESSAVG: 456480 -12.5102 31.3835 118.089 5.20438 -10.5829 80.8215 92.8866 5.30357 -20.0542 GPRESSAVG: 456480 -13.7636 38.843 129.429 6.97452 -6.92888 94.0896 82.5683 -7.54111 -19.2693 TIMING: 456480 CPU: 1455.49, 0.00311521/step Wall: 1455.49, 0.00311521/step, 0.0376594 hours remaining, 238.640625 MB of memory in use. ENERGY: 456480 4049.0417 20366.6595 14542.9985 265.8736 -202816.0589 2886.3253 116.7462 0.0000 52083.7410 -108504.6732 299.3260 -160588.4142 -108143.9049 299.0792 -269.6706 -238.1389 766314.4376 -14.3824 -13.3206 PRESSURE: 456520 -149.554 -13.8522 -256.284 -46.2859 -33.9614 88.3668 -252.31 74.4497 -67.0206 GPRESSURE: 456520 -111.414 -17.6684 -156.748 -35.8271 -40.5882 52.9744 -232.841 81.9485 -38.1675 PRESSAVG: 456520 -94.5263 -25.6211 -77.8218 -43.0703 124.954 72.1778 -91.663 58.2639 58.3216 GPRESSAVG: 456520 -88.7847 -29.8468 -85.5336 -39.897 122.423 61.8568 -73.7044 67.9829 54.9111 TIMING: 456520 CPU: 1455.62, 0.00311862/step Wall: 1455.62, 0.00311862/step, 0.0376661 hours remaining, 238.898438 MB of memory in use. ENERGY: 456520 4028.5573 20464.0032 14616.2006 261.1645 -203364.9622 3169.6089 118.1891 0.0000 52226.4707 -108480.7679 300.1462 -160707.2387 -108119.8248 299.0890 -83.5118 -63.3900 765746.8316 29.5831 29.5163 PRESSURE: 456560 60.2493 14.918 122.534 -24.0358 66.5226 72.9029 131.899 11.8754 -15.2536 GPRESSURE: 456560 148.332 52.4181 95.5217 11.8281 -3.81249 132.494 132.469 -65.613 61.3168 PRESSAVG: 456560 32.1184 5.51332 18.0027 -34.6483 80.7822 34.329 40.4681 -6.54373 -24.8773 GPRESSAVG: 456560 30.6977 8.34707 15.7979 -41.0254 76.8312 38.6621 33.9812 -17.2079 -20.6736 TIMING: 456560 CPU: 1455.74, 0.00311243/step Wall: 1455.74, 0.00311243/step, 0.0375566 hours remaining, 238.898438 MB of memory in use. ENERGY: 456560 3941.6596 20540.6741 14537.1032 270.9392 -203122.7266 3075.3593 112.0189 0.0000 52207.8352 -108437.1370 300.0391 -160644.9722 -108067.6717 300.0605 37.1727 68.6122 765468.2950 29.3411 28.9518 PRESSURE: 456600 -180.496 -29.688 -32.3994 -77.7077 -160.14 75.2439 -13.5988 4.06782 -358.869 GPRESSURE: 456600 -219.563 -3.46608 17.8652 -151.494 -61.534 79.6205 3.74885 91.0115 -340.558 PRESSAVG: 456600 -33.5478 -54.3734 10.4187 -97.2696 64.2747 12.8617 20.7869 -55.0851 -41.0624 GPRESSAVG: 456600 -41.0347 -57.3879 12.1564 -81.9487 70.9816 16.1208 23.348 -48.4712 -39.0493 TIMING: 456600 CPU: 1455.87, 0.0031167/step Wall: 1455.87, 0.0031167/step, 0.0375736 hours remaining, 238.898438 MB of memory in use. ENERGY: 456600 4083.7916 20362.2173 14535.5670 269.7362 -202851.6433 2608.4190 103.3846 0.0000 52454.1493 -108434.3784 301.4547 -160888.5277 -108063.7933 299.6159 -233.1682 -207.2185 765080.7404 -3.4452 -3.0341 PRESSURE: 456640 25.1221 -24.031 48.369 -61.6916 -70.4904 3.59301 90.1503 -69.4085 97.6964 GPRESSURE: 456640 185.864 -109.905 72.358 -77.9416 -97.1062 45.3393 125.414 90.4498 46.0757 PRESSAVG: 456640 9.54352 -27.895 22.5661 -71.2184 -35.703 33.0788 54.4035 -38.7253 16.487 GPRESSAVG: 456640 17.4661 -31.1887 15.1509 -81.584 -40.0423 29.0799 69.288 -37.2848 11.3426 TIMING: 456640 CPU: 1455.99, 0.003112/step Wall: 1455.99, 0.003112/step, 0.0374824 hours remaining, 238.898438 MB of memory in use. ENERGY: 456640 4012.1642 20597.9974 14558.8736 245.7422 -202842.9138 2991.7089 104.1374 0.0000 51958.9191 -108373.3711 298.6086 -160332.2902 -108005.1096 299.0581 17.4427 44.9444 765043.5086 -3.2242 -3.7445 PRESSURE: 456680 111.106 15.3966 -89.6171 0.0768954 156.517 29.2681 -74.544 15.4652 32.329 GPRESSURE: 456680 135.734 -51.273 -78.4341 -78.5511 203.467 -41.8519 -71.8334 -47.832 46.8054 PRESSAVG: 456680 31.9157 5.75237 -20.8691 -16.2293 2.57462 36.0609 9.96684 -9.15762 16.7446 GPRESSAVG: 456680 25.596 3.78755 -9.49176 -4.14043 4.2496 39.6075 -11.8942 -18.0471 21.6407 TIMING: 456680 CPU: 1456.12, 0.00312852/step Wall: 1456.12, 0.00312852/step, 0.0376465 hours remaining, 238.898438 MB of memory in use. ENERGY: 456680 4039.8885 20473.0479 14631.9706 267.9448 -203384.9948 3156.7501 108.6848 0.0000 52283.4305 -108423.2777 300.4736 -160706.7082 -108061.9852 299.8120 99.9840 128.6687 765003.8591 17.0783 17.1621 PRESSURE: 456720 -602.049 74.1846 316.765 73.8209 -199.78 102.648 317.896 161.295 -113.231 GPRESSURE: 456720 -474.961 237.834 275.799 7.70712 -235.829 88.1706 126.296 145.733 -131.702 PRESSAVG: 456720 -83.5046 -48.7192 -45.5494 -58.234 -61.7101 11.1837 -32.2035 33.7593 79.8579 GPRESSAVG: 456720 -75.719 -41.2147 -54.3993 -75.9989 -61.5805 16.2189 -25.3306 34.0654 72.1441 TIMING: 456720 CPU: 1456.24, 0.00312688/step Wall: 1456.24, 0.00312688/step, 0.0375921 hours remaining, 238.898438 MB of memory in use. ENERGY: 456720 4020.6636 20615.5652 14571.8199 249.6662 -202732.3052 2676.8677 113.4701 0.0000 52066.7958 -108417.4567 299.2286 -160484.2525 -108054.1571 299.8993 -305.0199 -280.8307 765384.4106 -21.7856 -21.7185 PRESSURE: 456760 -199.153 -10.9127 -15.2631 -6.94593 -367.015 -71.5611 -18.0641 -1.25103 -267.098 GPRESSURE: 456760 -170.635 -15.198 35.1746 -37.4694 -353.476 -26.4945 -59.916 20.3923 -211.248 PRESSAVG: 456760 -20.9338 -13.3506 56.7561 -6.93385 75.8173 -15.7664 48.8471 54.8487 -45.8609 GPRESSAVG: 456760 -29.6527 -27.8568 63.0533 11.5105 81.5802 -18.5835 50.7548 67.3994 -40.6827 TIMING: 456760 CPU: 1456.36, 0.00312141/step Wall: 1456.36, 0.00312141/step, 0.0374917 hours remaining, 238.898438 MB of memory in use. ENERGY: 456760 4062.5194 20616.1487 14590.6425 245.1991 -202917.1663 2934.5076 107.8310 0.0000 51968.7997 -108391.5182 298.6654 -160360.3180 -108027.5625 299.1049 -277.7553 -245.1195 765080.3674 3.0075 3.7483 PRESSURE: 456800 182.829 56.3074 -32.3488 51.5705 -3.68979 -136.636 26.3221 -150.867 98.5972 GPRESSURE: 456800 268.371 58.0048 -18.0028 33.9852 -80.8251 -131.029 -31.2639 21.4986 151.004 PRESSAVG: 456800 5.62778 -24.3243 -23.2728 -28.1771 -107.683 -34.2647 0.996171 -8.58181 -31.177 GPRESSAVG: 456800 10.4259 -15.4316 -20.1505 -43.3005 -116.322 -49.8706 0.151501 -11.0369 -30.7908 TIMING: 456800 CPU: 1456.49, 0.00311544/step Wall: 1456.49, 0.00311544/step, 0.0373853 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 456800 3980.0098 20525.7449 14508.7006 260.6532 -202710.7199 2801.2092 105.9426 0.0000 52157.5676 -108370.8919 299.7503 -160528.4595 -107997.2978 299.4032 92.5788 112.8501 765962.9035 -44.4108 -45.5623 PRESSURE: 456840 -276.459 -156.056 -240.184 -170.084 17.4684 -36.7453 -64.3382 -97.7344 105.678 GPRESSURE: 456840 -338.309 -130.352 -349.744 -226.827 117.859 -64.4706 -61.5316 -203.208 159.13 PRESSAVG: 456840 -32.6642 24.8419 -92.2851 17.4487 -3.56522 29.9624 26.0394 -11.5348 54.0001 GPRESSAVG: 456840 -37.5394 24.3459 -99.821 19.4492 0.84845 40.1782 21.4172 -17.7394 56.3089 TIMING: 456840 CPU: 1456.61, 0.00313457/step Wall: 1456.61, 0.00313457/step, 0.0375801 hours remaining, 238.898438 MB of memory in use. ENERGY: 456840 3935.4299 20615.7196 14639.3021 252.7625 -203091.1726 2987.7246 112.3429 0.0000 52161.5142 -108386.3767 299.7729 -160547.8910 -108027.2076 299.2478 -51.1042 -20.4400 765315.2067 5.9236 6.5393 PRESSURE: 456880 371.153 146.916 -263.753 110.688 195.788 92.2432 -107.968 26.2085 -132.545 GPRESSURE: 456880 372.168 212.512 -369.568 4.70358 298.285 168.706 -148.121 58.273 -171.287 PRESSAVG: 456880 -101.361 62.3032 -195.247 33.9448 165.246 57.8935 -23.6635 -3.87663 2.23936 GPRESSAVG: 456880 -97.707 66.3999 -193.466 33.363 160.717 54.8111 -19.0531 -0.0159687 1.36049 TIMING: 456880 CPU: 1456.74, 0.00316229/step Wall: 1456.74, 0.00316229/step, 0.0378772 hours remaining, 238.898438 MB of memory in use. ENERGY: 456880 3988.7677 20645.1607 14646.2364 266.9141 -203355.5674 3224.7702 108.8525 0.0000 52112.1816 -108362.6843 299.4894 -160474.8659 -108007.1519 299.2635 144.7988 166.3889 764359.9950 22.0416 21.4569 PRESSURE: 456920 365.603 -64.2452 33.2817 -75.6318 113.401 70.7341 80.6605 -43.2128 -40.2887 GPRESSURE: 456920 389.327 -65.7901 100.01 -57.0697 152.049 93.4711 104.397 37.3561 -10.6371 PRESSAVG: 456920 82.4148 -68.1111 -126.555 -86.4176 -77.3475 35.1734 -22.6438 -56.5074 -38.8193 GPRESSAVG: 456920 82.9516 -75.0404 -116.408 -81.0035 -68.6113 44.1623 -26.5477 -52.4933 -48.5478 TIMING: 456920 CPU: 1456.87, 0.00311917/step Wall: 1456.87, 0.00311917/step, 0.037326 hours remaining, 238.898438 MB of memory in use. ENERGY: 456920 4070.7206 20543.0392 14511.4723 264.8384 -203021.7501 3017.7860 112.8576 0.0000 52230.6872 -108270.3487 300.1705 -160501.0359 -107898.4646 300.2498 146.2385 176.9129 765143.8425 -11.2507 -11.4025 PRESSURE: 456960 56.3937 -149.179 57.15 -119.322 -51.8979 145.972 -3.2166 29.7563 -2.42698 GPRESSURE: 456960 143.557 -175.57 -17.5098 -267.445 -135.685 208.483 29.3533 25.0302 83.934 PRESSAVG: 456960 23.6614 -54.4997 49.7513 -53.728 -189.38 53.8682 43.1554 -70.108 -36.9774 GPRESSAVG: 456960 25.036 -48.9234 44.342 -53.96 -199.603 53.3079 41.533 -84.4014 -28.8489 TIMING: 456960 CPU: 1456.99, 0.00312704/step Wall: 1456.99, 0.00312704/step, 0.0373855 hours remaining, 238.898438 MB of memory in use. ENERGY: 456960 3957.7921 20469.1222 14606.0232 256.8376 -202773.4980 3015.0134 117.8247 0.0000 52023.4173 -108327.4676 298.9793 -160350.8848 -107962.4643 299.4612 0.6896 30.6020 766100.7961 -67.5653 -67.8055 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: 457000 -73.2516 -431.864 30.608 -341.92 -335.515 124.788 -12.2001 21.9751 -28.6763 GPRESSURE: 457000 -62.0758 -422.867 120.544 -282.707 -298.15 162.995 -9.20361 -49.4461 0.241188 PRESSAVG: 457000 44.4136 -214.864 -2.27333 -148.329 -102.516 32.9935 -73.5974 -69.488 56.3499 GPRESSAVG: 457000 42.3267 -220.055 -11.2468 -149.929 -97.2648 24.6445 -59.6804 -56.5995 52.6498 TIMING: 457000 CPU: 1457.18, 0.00479835/step Wall: 1457.18, 0.00479835/step, 0.0573136 hours remaining, 238.898438 MB of memory in use. ENERGY: 457000 3947.3430 20336.8723 14562.6748 219.7801 -203075.8169 3167.2475 111.2083 0.0000 52372.0123 -108358.6785 300.9827 -160730.6908 -107989.1221 299.4559 -145.8142 -119.9950 765708.1730 -0.5842 -0.7628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 457000 PRESSURE: 457040 -250.113 -163.197 -76.0335 -99.8208 -96.2911 -157.384 -68.2689 -208.938 244.122 GPRESSURE: 457040 -134.085 -179.487 -128.938 -51.3281 -142.442 -140.241 -115.704 -121.406 232.441 PRESSAVG: 457040 100.662 -261.67 32.9586 -187.851 -70.9476 86.7664 18.1279 0.521874 24.6004 GPRESSAVG: 457040 104.991 -258.176 41.1489 -183.545 -71.5168 71.573 5.09613 -0.348811 22.5468 TIMING: 457040 CPU: 1457.32, 0.00339559/step Wall: 1457.32, 0.00339559/step, 0.0405207 hours remaining, 238.898438 MB of memory in use. ENERGY: 457040 3981.7338 20387.3256 14568.8517 264.7382 -202971.9165 3029.7539 107.6614 0.0000 52284.1014 -108347.7505 300.4774 -160631.8519 -107978.6608 299.4843 -34.0939 -14.6955 764554.5093 18.1048 18.6736 PRESSURE: 457080 -227.819 -156.434 5.40134 -129.38 -77.4321 -70.5951 -16.9586 -43.4699 14.403 GPRESSURE: 457080 -137.735 -172.514 29.8134 -213.676 1.40892 -14.7931 64.6733 10.7937 -57.1716 PRESSAVG: 457080 -19.3957 -89.4275 -28.0588 -42.3754 20.7174 -4.59155 -31.2506 0.0221735 13.1573 GPRESSAVG: 457080 -23.3503 -94.5918 -26.8874 -44.7913 22.1644 12.4068 -23.0118 -7.20296 15.8115 TIMING: 457080 CPU: 1457.44, 0.00312425/step Wall: 1457.44, 0.00312425/step, 0.0372481 hours remaining, 238.898438 MB of memory in use. ENERGY: 457080 3980.5767 20619.2782 14540.7762 253.6047 -202727.5101 2857.1376 119.0429 0.0000 52000.8753 -108356.2184 298.8497 -160357.0937 -107996.7915 299.5069 -96.9493 -64.4992 764508.9161 4.8263 4.8752 PRESSURE: 457120 -203.302 -236.514 -20.5796 -242.253 -54.5 157.347 -49.1845 227.06 -321.965 GPRESSURE: 457120 -126.264 -188.757 -61.6709 -180.451 -65.9077 131.168 30.3689 90.112 -284.356 PRESSAVG: 457120 -58.5489 -141.896 113.556 -139.198 12.8336 -98.3293 84.6098 -46.7878 -71.4301 GPRESSAVG: 457120 -54.8784 -137.445 109.359 -138.597 7.67225 -101.547 78.7439 -31.3158 -69.1845 TIMING: 457120 CPU: 1457.57, 0.00309233/step Wall: 1457.57, 0.00309233/step, 0.0368331 hours remaining, 238.898438 MB of memory in use. ENERGY: 457120 4020.3987 20482.9526 14483.3717 254.9008 -202686.5958 2987.2556 126.0820 0.0000 52015.1085 -108316.5259 298.9315 -160331.6344 -107954.9844 298.9185 -193.2555 -158.8426 764576.6554 -39.0484 -38.7969 PRESSURE: 457160 344.643 -82.2527 85.5905 -141.696 -78.3225 9.01272 45.0037 28.8462 5.09359 GPRESSURE: 457160 358.077 -122.692 245.595 -161.863 0.988385 39.6449 -22.4325 75.3338 -2.90156 PRESSAVG: 457160 52.0919 -2.49218 58.8194 -32.848 -50.8787 -70.0059 33.0725 -36.1922 45.3243 GPRESSAVG: 457160 47.8678 -11.9541 67.6447 -39.1399 -44.2755 -70.5409 29.0376 -53.9064 40.7698 TIMING: 457160 CPU: 1457.69, 0.00310358/step Wall: 1457.69, 0.00310358/step, 0.0369326 hours remaining, 238.898438 MB of memory in use. ENERGY: 457160 4062.9539 20508.4478 14509.9200 244.2099 -202985.0988 2985.0142 118.4862 0.0000 52223.6594 -108332.4074 300.1301 -160556.0668 -107966.1909 299.8166 90.4713 118.7212 763823.3591 15.5125 14.7874 PRESSURE: 457200 -149.901 -87.4579 131.156 -119.18 163.837 -111.911 110.816 -110.101 -197.573 GPRESSURE: 457200 -116.283 -96.2667 66.7561 -35.5409 197.614 -131.913 165.5 32.2254 -173.804 PRESSAVG: 457200 62.1982 -42.8847 26.3085 -90.0046 -5.15267 -76.5832 -5.06196 -53.1009 -35.155 GPRESSAVG: 457200 62.3064 -32.2172 25.0308 -88.0162 -6.86282 -73.5924 -3.33013 -50.5464 -30.9235 TIMING: 457200 CPU: 1457.82, 0.00310814/step Wall: 1457.82, 0.00310814/step, 0.0369524 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 457200 3998.4215 20450.8440 14496.1888 233.7833 -202672.8081 2694.8422 119.1533 0.0000 52437.6369 -108241.9383 301.3598 -160679.5752 -107876.0874 299.9154 -61.2124 -30.8245 764610.5872 7.2968 8.1734 PRESSURE: 457240 90.6802 -66.5466 157.598 -43.5375 328.072 -62.2829 158.277 -55.6482 299.695 GPRESSURE: 457240 194.733 -98.8683 196.171 42.5737 291.439 -79.1813 201.003 27.3885 301.074 PRESSAVG: 457240 31.5023 -71.0734 69.233 -77.7123 -13.5877 -92.7512 57.1398 -88.3836 -6.63154 GPRESSAVG: 457240 30.0749 -72.1615 61.8162 -81.3538 -13.4887 -98.4444 65.445 -86.8867 -5.48429 TIMING: 457240 CPU: 1457.94, 0.00308265/step Wall: 1457.94, 0.00308265/step, 0.036615 hours remaining, 238.898438 MB of memory in use. ENERGY: 457240 3937.3243 20576.3874 14545.1542 252.3044 -202732.7857 2777.6578 107.4517 0.0000 52368.8223 -108167.6836 300.9643 -160536.5058 -107802.7899 300.0149 239.4822 262.4154 764242.6552 3.7610 3.7006 PRESSURE: 457280 2.54397 -1.73375 175.941 75.7494 66.5967 -152.564 153.084 -120.468 217.337 GPRESSURE: 457280 2.98827 -74.0663 78.1933 -6.81308 104.391 -84.6248 49.7126 -1.78231 289.459 PRESSAVG: 457280 -118.43 -132.138 65.3282 -83.1774 182.357 -72.0941 57.0764 -57.8603 49.4933 GPRESSAVG: 457280 -115.462 -133.519 65.7317 -80.8048 182.691 -67.4584 51.9395 -51.5298 44.8131 TIMING: 457280 CPU: 1458.06, 0.00309854/step Wall: 1458.06, 0.00309854/step, 0.0367693 hours remaining, 238.898438 MB of memory in use. ENERGY: 457280 3951.7571 20524.9070 14482.6571 245.2412 -202214.3806 2676.9649 105.6118 0.0000 52174.2475 -108052.9940 299.8461 -160227.2415 -107686.3726 300.6867 95.4924 132.2793 765110.8144 37.8067 37.3473 PRESSURE: 457320 -41.6561 -178.894 -114.176 -76.1702 148.96 -225.301 -184.342 -200.527 39.967 GPRESSURE: 457320 66.0664 -90.328 -123.262 -24.0125 164.115 -264.753 -153.305 -202.299 -0.543814 PRESSAVG: 457320 -67.0297 -185.392 23.3254 -86.1615 -55.2487 -62.0568 -29.041 -30.6064 11.9492 GPRESSAVG: 457320 -62.0302 -178.022 23.6506 -92.5307 -63.3674 -61.076 -27.0195 -33.2545 14.8798 TIMING: 457320 CPU: 1458.19, 0.00311451/step Wall: 1458.19, 0.00311451/step, 0.0369242 hours remaining, 238.898438 MB of memory in use. ENERGY: 457320 3989.7423 20438.4959 14484.3294 263.4260 -202031.7680 2562.9159 113.8662 0.0000 52110.2051 -108068.7872 299.4781 -160178.9923 -107700.9600 299.6343 49.0903 76.5459 766578.9530 -36.7764 -36.8393 PRESSURE: 457360 -19.5565 128.541 151.803 194.19 -260.079 102.795 107.049 148.191 -55.0441 GPRESSURE: 457360 -33.7504 -55.7388 94.2348 145.785 -133.959 85.908 216.945 192.794 -82.4192 PRESSAVG: 457360 54.7047 -93.146 43.3765 -3.30483 -33.8794 -174.946 -18.0769 -132.998 -64.3624 GPRESSAVG: 457360 51.2369 -106.348 38.4111 15.8664 -32.0395 -175.494 -23.2833 -131.722 -62.9425 TIMING: 457360 CPU: 1458.31, 0.003116/step Wall: 1458.31, 0.003116/step, 0.0369072 hours remaining, 238.898438 MB of memory in use. ENERGY: 457360 3960.9238 20725.3727 14497.0022 245.3683 -202597.9627 2886.7889 103.3669 0.0000 52079.5282 -108099.6116 299.3018 -160179.1398 -107742.5950 299.6807 -111.5598 -83.3761 765842.7161 -14.5124 -14.5817 PRESSURE: 457400 -199.502 130.597 274.664 107.697 181.658 -167.824 182.705 -108.155 61.6496 GPRESSURE: 457400 -144.032 303.705 272.324 59.6474 153.253 -252.117 154.195 -26.5042 90.338 PRESSAVG: 457400 -11.5414 0.295825 127.574 23.4017 -41.7532 -110 59.0701 -52.7933 53.8279 GPRESSAVG: 457400 -14.4922 3.03176 137.513 14.5376 -34.0892 -116.855 62.7657 -68.2439 49.5998 TIMING: 457400 CPU: 1458.44, 0.00310107/step Wall: 1458.44, 0.00310107/step, 0.036696 hours remaining, 238.898438 MB of memory in use. ENERGY: 457400 4005.8456 20576.5497 14564.6872 267.2315 -202391.3405 2570.0130 118.8055 0.0000 52263.2477 -108024.9601 300.3576 -160288.2078 -107668.3229 300.2752 14.6019 33.1864 765956.5974 0.1778 0.3395 PRESSURE: 457440 -23.5988 140.263 -73.4391 69.2476 -354.275 -210.32 -164.894 -205.224 227.768 GPRESSURE: 457440 -71.8901 8.67781 -24.7956 82.7173 -281.141 -95.9405 -237.783 -208.728 302.691 PRESSAVG: 457440 37.6253 74.46 70.7653 24.5922 -100.512 -64.6582 -38.9048 -31.6116 45.4618 GPRESSAVG: 457440 35.247 80.2366 72.7159 13.9927 -103.536 -60.6299 -40.7132 -23.7682 52.0891 TIMING: 457440 CPU: 1458.56, 0.00309891/step Wall: 1458.56, 0.00309891/step, 0.036636 hours remaining, 238.898438 MB of memory in use. ENERGY: 457440 3989.7893 20511.8127 14553.2617 267.8524 -202715.4198 3076.6978 124.3664 0.0000 52204.4522 -107987.1874 300.0197 -160191.6395 -107621.4627 299.9351 -50.0352 -16.7800 764673.5314 -5.8084 -5.3999 PRESSURE: 457480 -86.7213 -65.9444 -112.938 -141.666 100.159 -199.866 -116.158 -165.985 -51.3108 GPRESSURE: 457480 -11.1385 -79.1029 -30.8344 -195.706 124.186 -201.465 -134.781 -284.273 -59.4425 PRESSAVG: 457480 36.5608 44.7644 90.963 -28.4893 17.81 -113.73 53.6934 -88.7991 47.5395 GPRESSAVG: 457480 42.837 41.2337 88.4517 -20.7233 14.4902 -106.643 58.3121 -83.689 44.105 TIMING: 457480 CPU: 1458.68, 0.0030995/step Wall: 1458.68, 0.0030995/step, 0.0366085 hours remaining, 238.898438 MB of memory in use. ENERGY: 457480 4007.8929 20471.9638 14505.5862 252.7875 -202824.7942 3021.0631 117.9184 0.0000 52596.2567 -107851.3254 302.2714 -160447.5821 -107488.9451 300.7919 -12.6245 17.8685 764734.9961 33.9701 33.8107 PRESSURE: 457520 -79.0704 -147.443 132.943 -176.042 -153.617 -10.5535 128.473 -54.0776 5.05257 GPRESSURE: 457520 -44.7431 -38.2227 108.119 -219.026 -76.4567 -20.4547 90.7139 43.5098 -34.5691 PRESSAVG: 457520 -52.0958 -4.15287 4.71792 -58.0218 -4.19158 -90.1624 -3.32497 -97.2044 -42.1306 GPRESSAVG: 457520 -53.7277 -4.12709 6.69031 -61.8834 -4.99231 -92.6704 -9.0671 -96.9587 -39.2386 TIMING: 457520 CPU: 1458.81, 0.00311274/step Wall: 1458.81, 0.00311274/step, 0.0367303 hours remaining, 238.898438 MB of memory in use. ENERGY: 457520 3942.1202 20625.8242 14561.7432 262.8171 -202408.0219 2846.9955 121.2843 0.0000 52298.0166 -107749.2208 300.5574 -160047.2373 -107387.6284 301.4245 -75.8783 -51.9230 765763.3449 -32.8060 -32.6529 PRESSURE: 457560 61.1803 113.071 -161.361 90.1373 358.102 52.3881 -114.687 15.4282 59.3272 GPRESSURE: 457560 128.481 -9.93888 -155.93 -1.79565 393.755 50.2698 -66.0475 -111.874 25.561 PRESSAVG: 457560 -4.60556 -54.5748 -67.7293 -70.8962 -35.268 1.34217 -39.626 -44.4934 -53.6865 GPRESSAVG: 457560 -6.37565 -53.1155 -74.9196 -63.9524 -25.7005 2.95638 -33.2709 -51.2344 -59.8356 TIMING: 457560 CPU: 1458.93, 0.00310217/step Wall: 1458.93, 0.00310217/step, 0.0365711 hours remaining, 238.898438 MB of memory in use. ENERGY: 457560 3998.3687 20597.4780 14537.1621 274.4051 -202709.7856 3015.7297 124.2551 0.0000 52380.1124 -107782.2744 301.0292 -160162.3868 -107418.5886 301.0734 159.5366 182.5987 765351.9009 -31.1867 -30.6372 PRESSURE: 457600 -333.786 -257.855 -53.9257 -284.464 -346.683 95.594 -50.3548 30.0462 7.38228 GPRESSURE: 457600 -283.442 -301.989 -27.3113 -237.589 -277.841 162.561 -56.9253 59.9912 -31.4418 PRESSAVG: 457600 -37.2869 -101.09 -9.55493 -128.129 -13.8098 -24.516 11.7487 -81.1028 -56.9291 GPRESSAVG: 457600 -31.9577 -104.185 -4.07002 -135.247 -21.8781 -33.1024 4.77211 -69.3634 -54.9772 TIMING: 457600 CPU: 1459.06, 0.00312193/step Wall: 1459.06, 0.00312193/step, 0.0367693 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 457600 4062.4415 20618.7106 14447.6413 236.9669 -202290.6373 2687.3249 118.0758 0.0000 52390.5256 -107728.9507 301.0891 -160119.4763 -107375.2624 300.8789 -224.3624 -197.5748 766345.7159 -36.0086 -36.2710 PRESSURE: 457640 -207.534 -13.5582 -133.514 -50.0354 -511.936 64.4683 -128.631 27.4322 -16.524 GPRESSURE: 457640 -302.777 -40.6974 -169.207 -130.396 -322.229 -37.6441 -81.0547 20.8613 -31.4268 PRESSAVG: 457640 -14.4814 -81.1102 -22.3285 -108.322 -18.6302 48.2546 -25.856 -0.103143 2.24402 GPRESSAVG: 457640 -19.3444 -84.8287 -27.9883 -95.1906 -16.1837 51.4156 -18.896 -5.8794 6.52292 TIMING: 457640 CPU: 1459.18, 0.00311879/step Wall: 1459.18, 0.00311879/step, 0.0366978 hours remaining, 238.898438 MB of memory in use. ENERGY: 457640 4056.1152 20605.0458 14446.6746 273.6716 -202370.2824 2717.8996 122.8194 0.0000 52331.8138 -107816.2424 300.7517 -160148.0562 -107461.4386 300.5136 -245.3315 -218.8109 766174.3464 -10.2892 -9.6684 PRESSURE: 457680 -279.956 48.2011 60.7882 32.813 142.293 -103.199 75.3218 -152.534 -148.867 GPRESSURE: 457680 -136.337 36.2624 94.6521 67.6873 17.7763 -99.4492 -17.3165 -185.818 -84.4503 PRESSAVG: 457680 116.287 1.16782 -25.7459 -33.3595 -98.4667 -92.1704 -18.4777 -127.606 31.8852 GPRESSAVG: 457680 119.511 5.69319 -16.909 -51.5742 -103.068 -91.7508 -21.5396 -127.298 31.4137 TIMING: 457680 CPU: 1459.31, 0.00309735/step Wall: 1459.31, 0.00309735/step, 0.0364111 hours remaining, 238.898438 MB of memory in use. ENERGY: 457680 4026.0650 20753.3658 14536.7074 249.7079 -202895.6739 3150.6469 113.5078 0.0000 52256.4530 -107809.2201 300.3186 -160065.6731 -107445.5369 300.6733 -95.5102 -67.6705 764290.8472 16.5684 15.9521 PRESSURE: 457720 100.288 -212.905 -247.394 -206.992 -22.4552 -219.564 -271.193 -237.462 -189.175 GPRESSURE: 457720 53.6794 -167.547 -166.478 -241.128 61.3603 -215.708 -237.049 -354.296 -143.156 PRESSAVG: 457720 -51.7633 -75.2544 15.5397 -75.6024 -47.8747 -25.7526 19.1655 -65.585 0.590826 GPRESSAVG: 457720 -51.9871 -67.2625 3.98075 -66.4209 -44.8834 -19.2184 22.8826 -70.3499 -1.13476 TIMING: 457720 CPU: 1459.43, 0.00311859/step Wall: 1459.43, 0.00311858/step, 0.036626 hours remaining, 238.898438 MB of memory in use. ENERGY: 457720 4003.7038 20642.8193 14552.2317 260.6270 -202812.8277 3088.7611 122.1058 0.0000 52285.8113 -107856.7676 300.4873 -160142.5789 -107502.3509 300.8170 -37.1141 -9.3721 764344.8818 -33.0157 -32.6684 PRESSURE: 457760 283.892 -11.821 9.30845 -4.38903 121.861 -257.372 -47.1998 -322.146 149.805 GPRESSURE: 457760 382.242 46.9966 -138.389 -3.08191 124.097 -202.11 -24.1942 -240.696 111.922 PRESSAVG: 457760 17.1034 -65.0871 -36.4732 -54.9837 -22.0866 -149.256 -78.502 -186.727 -74.4632 GPRESSAVG: 457760 15.0732 -64.2026 -31.0283 -62.6516 -22.8674 -145.153 -74.4556 -192.337 -73.426 TIMING: 457760 CPU: 1459.56, 0.00311673/step Wall: 1459.56, 0.00311673/step, 0.0365696 hours remaining, 238.898438 MB of memory in use. ENERGY: 457760 4016.5892 20537.3490 14537.9418 248.9170 -203174.3386 3348.3542 109.8749 0.0000 52421.2216 -107954.0908 301.2655 -160375.3125 -107595.5270 301.1093 185.1859 206.0866 764844.5016 -26.4821 -27.0734 PRESSURE: 457800 171.512 34.6012 -179.925 83.5584 394.236 130.787 -220.296 31.2316 216.23 GPRESSURE: 457800 194.448 18.3621 -156.299 120.447 472.77 -8.12592 -202.988 -29.2471 206.801 PRESSAVG: 457800 -16.148 28.8435 -15.0238 49.731 126.335 -12.2816 -66.3115 -86.4026 16.3343 GPRESSAVG: 457800 -16.4897 23.6187 -18.4455 57.3001 128.522 -22.3487 -75.8967 -73.0731 15.2526 TIMING: 457800 CPU: 1459.68, 0.0031118/step Wall: 1459.68, 0.0031118/step, 0.0364772 hours remaining, 238.898438 MB of memory in use. ENERGY: 457800 4076.8653 20375.9131 14550.5293 266.2078 -202933.4760 3296.5698 114.8839 0.0000 52226.5496 -108025.9572 300.1467 -160252.5068 -107657.0779 300.0463 260.6596 291.3398 765412.4380 42.1739 42.4284 PRESSURE: 457840 -483.007 -166.098 62.6817 -163.891 301.17 -83.9285 34.2024 -203.615 -16.4401 GPRESSURE: 457840 -355.263 -187.906 20.4962 -204.741 252.9 -52.3039 15.3654 -77.0325 -19.6819 PRESSAVG: 457840 15.6926 -51.4563 -2.62385 -21.5533 9.97714 -18.8823 -34.0788 -132.75 24.1889 GPRESSAVG: 457840 16.1112 -48.7932 4.21653 -22.9335 18.3815 -18.1521 -36.5905 -135.14 16.0058 TIMING: 457840 CPU: 1459.81, 0.00313139/step Wall: 1459.81, 0.00313139/step, 0.0366721 hours remaining, 238.898438 MB of memory in use. ENERGY: 457840 3979.3379 20569.6845 14589.2303 243.0161 -202708.3186 2938.2824 125.0427 0.0000 52363.5477 -107900.1769 300.9340 -160263.7246 -107530.1339 300.2738 -66.0924 -40.6816 765013.0942 16.6195 16.8329 PRESSURE: 457880 -230.593 -40.0808 78.1852 -20.5939 67.4657 -11.9404 8.33552 -96.7945 159.351 GPRESSURE: 457880 -152.624 -105.818 166.91 -12.4381 28.1384 24.3286 45.4682 -233.226 203.835 PRESSAVG: 457880 -32.8535 -83.4682 92.3124 -73.5631 141.991 -87.508 40.7996 -188.512 21.1267 GPRESSAVG: 457880 -27.9515 -98.657 87.4786 -70.1631 128.267 -81.9944 45.8807 -205.218 29.1396 TIMING: 457880 CPU: 1459.93, 0.00310892/step Wall: 1459.93, 0.00310892/step, 0.0363743 hours remaining, 238.898438 MB of memory in use. ENERGY: 457880 4029.3892 20772.3286 14565.4999 252.8017 -203013.9347 3234.4506 118.5205 0.0000 52238.0612 -107802.8830 300.2129 -160040.9442 -107454.9353 300.1511 -1.2585 26.4498 764698.7812 43.4214 43.1517 PRESSURE: 457920 48.7809 10.7154 96.1412 24.165 3.18092 -6.58349 98.4257 -112.256 67.446 GPRESSURE: 457920 62.3831 -52.0452 16.2671 107.866 -28.8118 28.0264 133.418 -149.574 150.606 PRESSAVG: 457920 -45.4254 -25.6938 76.8178 -7.70474 -2.24366 74.1476 50.3228 -19.3211 4.07119 GPRESSAVG: 457920 -48.4206 -9.66149 80.1548 -7.78157 5.12945 67.7164 56.9118 -5.2898 1.1038 TIMING: 457920 CPU: 1460.06, 0.00312628/step Wall: 1460.06, 0.00312628/step, 0.0365427 hours remaining, 238.898438 MB of memory in use. ENERGY: 457920 3910.9024 20712.4596 14600.6727 231.7301 -202676.1676 2854.9551 111.1154 0.0000 52442.6085 -107811.7238 301.3884 -160254.3323 -107448.7236 301.0681 39.8026 61.3923 765512.0512 -14.5326 -14.0624 PRESSURE: 457960 -258.967 -271.511 57.4541 -247.853 56.4764 62.2931 55.0148 12.7458 -43.2195 GPRESSURE: 457960 -89.6605 -286.62 78.6506 -244.726 44.1054 32.0175 -78.4895 60.5785 -105.372 PRESSAVG: 457960 -61.6143 -79.9035 68.818 -65.6443 7.79712 100.859 65.4561 17.1958 -8.82613 GPRESSAVG: 457960 -58.585 -95.3474 67.1878 -70.373 1.75988 99.1117 43.1254 17.1305 -7.30648 TIMING: 457960 CPU: 1460.18, 0.0031457/step Wall: 1460.18, 0.0031457/step, 0.0367348 hours remaining, 238.898438 MB of memory in use. ENERGY: 457960 3951.0434 20728.2970 14533.1113 250.2010 -202513.2770 2877.8625 120.0679 0.0000 52136.8084 -107915.8855 299.6310 -160052.6938 -107550.7649 300.3962 -81.9033 -50.3090 765894.1668 -20.8811 -21.3772 PRESSURE: 458000 217.343 36.9579 2.7474 50.3998 13.445 -324.972 0.800933 -226 184.74 GPRESSURE: 458000 147.509 -41.1386 59.5435 117.216 101.571 -332.708 -57.4918 -195.245 226.98 PRESSAVG: 458000 80.9179 -84.9317 -61.8949 -66.794 4.53667 -87.343 -55.954 -69.2172 34.6447 GPRESSAVG: 458000 75.4912 -73.027 -62.0747 -58.5251 8.72247 -87.2525 -41.5503 -61.8808 37.355 TIMING: 458000 CPU: 1460.31, 0.00315882/step Wall: 1460.31, 0.00315882/step, 0.0368529 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 458000 3857.7524 20584.6770 14507.0887 234.1466 -202571.9489 3042.9101 115.5380 0.0000 52167.2412 -108062.5948 299.8059 -160229.8360 -107698.7872 300.2665 138.5092 158.6866 764782.3848 40.0331 40.5229 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 -50.0502 -165.049 77.096 -124.844 118.55 71.0539 47.8866 250.457 235.02 GPRESSURE: 458040 107.843 -119.072 150.441 -100.607 22.2154 31.9701 -7.81086 203.911 250.543 PRESSAVG: 458040 -25.7327 -27.4057 -17.0146 -2.84051 26.3004 -121.004 -35.2379 30.2054 -15.746 GPRESSAVG: 458040 -21.4808 -33.0984 -7.29226 -16.461 21.3115 -120.561 -43.0622 28.4084 -15.7214 TIMING: 458040 CPU: 1460.53, 0.0056267/step Wall: 1460.53, 0.0056267/step, 0.0655823 hours remaining, 238.898438 MB of memory in use. ENERGY: 458040 4012.2538 20671.0842 14491.3670 252.3719 -202653.9381 2858.1060 114.3087 0.0000 52082.5337 -108171.9129 299.3190 -160254.4465 -107811.6061 300.5445 101.1731 126.8672 765380.9064 -5.0594 -5.2969 PRESSURE: 458080 -132.63 -412.581 42.7852 -362.262 -207.88 -95.2814 19.4032 22.6706 -147.858 GPRESSURE: 458080 -234.521 -418.23 49.9734 -322.12 -151.48 -71.8922 55.0122 49.7673 -38.091 PRESSAVG: 458080 -36.2942 -189.047 52.6238 -143.085 -78.6577 -17.7697 17.0106 141.945 7.095 GPRESSAVG: 458080 -41.3848 -185.382 39.1191 -134.908 -69.7909 -19.3718 28.2253 147.605 4.78204 TIMING: 458080 CPU: 1460.66, 0.00310939/step Wall: 1460.66, 0.00310939/step, 0.0362072 hours remaining, 238.898438 MB of memory in use. ENERGY: 458080 4039.7481 20582.7901 14531.2329 232.5814 -202571.3898 2818.2972 108.0196 0.0000 52081.6456 -108177.0749 299.3139 -160258.7205 -107811.5058 299.6931 -162.7891 -141.3641 767262.2657 -35.9523 -35.4646 PRESSURE: 458120 -417.82 146.598 -42.0773 139.551 -396.405 131.557 -77.261 128.158 -205.428 GPRESSURE: 458120 -395.312 157.824 -20.0419 188.184 -335.975 158.265 41.6938 137.48 -227.461 PRESSAVG: 458120 -85.8104 -108.785 75.2397 -82.5729 97.5718 -89.0517 47.0303 -18.4138 -21.2363 GPRESSAVG: 458120 -85.0875 -101.797 83.0775 -90.181 98.7614 -76.5739 42.6016 -20.168 -23.7894 TIMING: 458120 CPU: 1460.78, 0.00311312/step Wall: 1460.78, 0.00311312/step, 0.036216 hours remaining, 238.898438 MB of memory in use. ENERGY: 458120 3987.2811 20432.2399 14580.8886 241.7312 -202775.9474 2897.7877 112.2509 0.0000 52337.6531 -108186.1149 300.7852 -160523.7680 -107818.4572 299.3369 -339.8845 -319.5827 767358.7001 -3.1583 -3.3718 PRESSURE: 458160 -3.78797 -102.943 219.029 -162.481 273.296 -96.4549 193.091 -173.971 64.1549 GPRESSURE: 458160 6.07921 -213.785 219.264 -103.578 274.069 -72.6732 141.081 -237.873 149.29 PRESSAVG: 458160 -66.8557 -106.79 36.9432 -142.46 -41.4454 -11.2644 12.6278 -62.139 47.7655 GPRESSAVG: 458160 -64.3909 -112.877 36.6837 -132.037 -37.7706 -14.5229 3.99163 -71.458 41.233 TIMING: 458160 CPU: 1460.91, 0.00310098/step Wall: 1460.91, 0.00310098/step, 0.0360403 hours remaining, 238.898438 MB of memory in use. ENERGY: 458160 3980.7604 20611.6661 14521.8826 267.7456 -203333.3764 3417.4548 108.7352 0.0000 52281.6017 -108143.5300 300.4631 -160425.1317 -107784.8558 300.0874 111.2209 143.1458 764432.0305 -20.1785 -20.3095 PRESSURE: 458200 -87.1407 116.902 -163.896 30.7033 300.556 111.266 -122.387 29.405 487.457 GPRESSURE: 458200 -24.3305 92.512 -162.13 26.3046 251.283 131.695 5.03745 -31.0724 543.971 PRESSAVG: 458200 -16.4981 -5.76179 -96.8511 -87.4624 110.294 19.1332 -96.2603 -56.6556 -16.4609 GPRESSAVG: 458200 -11.4249 -10.1055 -96.2382 -95.1782 98.7463 13.0516 -84.8478 -63.6671 -11.5626 TIMING: 458200 CPU: 1461.03, 0.00310381/step Wall: 1461.03, 0.0031038/step, 0.0360386 hours remaining, 238.898438 MB of memory in use. ENERGY: 458200 3934.1706 20600.6702 14641.4635 231.4831 -203136.2053 3314.2151 107.8998 0.0000 52152.4686 -108153.8345 299.7210 -160306.3030 -107796.0936 299.8114 233.6243 256.9745 764851.0633 25.7782 25.2529 PRESSURE: 458240 77.3202 311.014 331.979 244.457 205.809 -48.3063 409.972 -110.083 84.2611 GPRESSURE: 458240 59.2628 285.849 264.311 122.155 272.495 -64.9748 220.432 -49.7454 113.315 PRESSAVG: 458240 -72.54 25.2889 33.5162 -46.0673 62.6251 -38.9465 96.9369 -109.219 -11.0721 GPRESSAVG: 458240 -81.4354 33.142 34.528 -40.0038 65.9773 -36.2876 96.3997 -96.0494 -5.63695 TIMING: 458240 CPU: 1461.15, 0.00312144/step Wall: 1461.15, 0.00312144/step, 0.0362087 hours remaining, 238.898438 MB of memory in use. ENERGY: 458240 4019.0705 20741.1055 14497.1069 256.9671 -202778.0121 3010.9237 115.1350 0.0000 52113.8540 -108023.8494 299.4990 -160137.7034 -107662.8412 299.6453 122.4636 148.3575 765511.8797 -6.9957 -7.0317 PRESSURE: 458280 366.15 51.9563 -13.0178 -0.509797 -60.3764 -72.8118 45.0698 -150.816 -392.199 GPRESSURE: 458280 334.649 90.2773 -14.4383 10.7126 28.7267 -62.1456 81.2214 -240.382 -393.558 PRESSAVG: 458280 -81.168 119.393 -52.429 61.7378 -24.417 -130.323 22.9845 -203.372 -12.5921 GPRESSAVG: 458280 -84.2618 115.826 -58.0768 50.3101 -21.3826 -130.845 27.6675 -205.645 -13.4067 TIMING: 458280 CPU: 1461.28, 0.00310723/step Wall: 1461.28, 0.00310723/step, 0.0360094 hours remaining, 238.898438 MB of memory in use. ENERGY: 458280 4057.7307 20609.5066 14491.5700 223.7770 -202693.7035 2850.2461 118.6527 0.0000 52355.8046 -107986.4159 300.8895 -160342.2205 -107620.5623 299.9996 -28.8085 -10.0610 764876.7450 -39.3923 -39.6837 PRESSURE: 458320 55.4692 -69.4571 -57.9008 -74.5385 17.8041 -170.397 -60.0052 -242.305 17.1494 GPRESSURE: 458320 69.0312 -104.673 38.7063 -80.6281 86.4638 -104.326 11.7237 -311.874 36.2071 PRESSAVG: 458320 87.5819 32.1612 -13.9781 6.05655 -42.3057 28.6533 10.8162 -41.639 18.423 GPRESSAVG: 458320 95.981 34.2025 -4.70704 23.9157 -44.7238 34.2927 3.5349 -47.0009 12.9469 TIMING: 458320 CPU: 1461.4, 0.0031336/step Wall: 1461.4, 0.0031336/step, 0.0362801 hours remaining, 238.898438 MB of memory in use. ENERGY: 458320 3947.3035 20620.9743 14505.9449 247.0657 -202934.6093 3213.1926 122.0366 0.0000 52267.7796 -108010.3120 300.3836 -160278.0917 -107642.1942 300.8016 30.1409 63.9007 764103.1416 21.2331 21.4014 PRESSURE: 458360 -254.001 31.3725 -150.194 17.8882 -67.5622 20.1797 -121.021 -45.68 -39.8389 GPRESSURE: 458360 -232.272 34.051 -188.189 -41.2722 -102.077 150.413 -83.5633 -80.7848 49.121 PRESSAVG: 458360 3.76838 24.7338 37.2057 15.1547 -33.8883 -0.35072 46.9555 -74.1974 93.7843 GPRESSAVG: 458360 -0.184611 32.4368 38.4827 -2.85694 -35.3423 4.24281 44.9502 -87.0489 100.882 TIMING: 458360 CPU: 1461.53, 0.00309608/step Wall: 1461.53, 0.00309608/step, 0.0358114 hours remaining, 238.898438 MB of memory in use. ENERGY: 458360 3995.4798 20828.2949 14538.8514 265.0481 -202627.3326 2804.2477 118.8543 0.0000 52162.7091 -107913.8472 299.7798 -160076.5563 -107557.6967 300.6081 -120.4674 -95.0758 764885.9482 21.2215 21.7850 PRESSURE: 458400 365.318 327.17 -36.8118 272.469 -58.8557 323.758 52.8034 271.947 -658.363 GPRESSURE: 458400 391.286 324.487 76.5699 156.629 -0.824174 262.411 46.8796 141.291 -660.202 PRESSAVG: 458400 121.677 32.3618 -18.98 8.98735 -104.379 43.637 37.3373 -29.679 -24.7871 GPRESSAVG: 458400 130.288 32.9923 -22.7278 8.95808 -108.302 30.0661 41.1945 -17.4944 -31.1323 TIMING: 458400 CPU: 1461.65, 0.00307847/step Wall: 1461.65, 0.00307848/step, 0.0355735 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 458400 4010.1620 20573.9894 14533.3307 263.4206 -202555.5143 2746.5932 121.6403 0.0000 52297.4277 -108008.9505 300.5540 -160306.3782 -107646.9110 300.8544 -117.3001 -89.9137 765049.1840 -2.4961 -3.0486 PRESSURE: 458440 81.6938 -82.7603 -269.227 -172.414 86.7632 -338.697 -149.748 -287.991 352.204 GPRESSURE: 458440 42.357 -84.4608 -298.303 -148.104 137.669 -336.984 0.057677 -399.916 425.184 PRESSAVG: 458440 132.259 85.6275 -83.9588 2.66617 -25.2588 -62.6759 29.0492 -65.966 -32.924 GPRESSAVG: 458440 123.078 68.7627 -89.7774 19.4236 -17.9392 -64.0382 26.4162 -61.5756 -30.5584 TIMING: 458440 CPU: 1461.78, 0.00311043/step Wall: 1461.78, 0.00311043/step, 0.0359082 hours remaining, 238.898438 MB of memory in use. ENERGY: 458440 4026.8944 20531.8287 14586.8882 227.3324 -202585.7680 3019.7914 118.9144 0.0000 52039.7810 -108034.3376 299.0733 -160074.1185 -107676.7576 300.6244 173.5536 201.7365 764200.3491 24.6920 24.8600 PRESSURE: 458480 -132.305 -172.361 -140.2 -244.847 178.034 172.998 -86.7641 199.111 372.01 GPRESSURE: 458480 -23.7321 -200.298 -190.851 -289.291 186.769 142.981 -47.8087 138.044 333.064 PRESSAVG: 458480 -77.4856 -69.6093 -75.2419 -150.285 188.853 -99.2232 11.0687 -34.62 30.2789 GPRESSAVG: 458480 -75.7718 -63.7186 -72.7428 -157.499 181.921 -102.256 1.79059 -36.2998 33.8073 TIMING: 458480 CPU: 1461.9, 0.00310796/step Wall: 1461.9, 0.00310797/step, 0.0358452 hours remaining, 238.898438 MB of memory in use. ENERGY: 458480 4003.0367 20667.5806 14592.7437 231.6885 -202761.5924 2798.2269 111.0047 0.0000 52311.7927 -108045.5186 300.6366 -160357.3114 -107676.2191 300.2857 139.2464 165.3671 764745.2556 47.2153 46.6522 PRESSURE: 458520 -13.7648 -1.51966 240.017 -31.9945 27.5791 70.0669 182.767 1.90727 -117.826 GPRESSURE: 458520 -12.4272 -39.612 178.13 -29.074 42.8067 52.3581 236.159 30.4967 -73.4996 PRESSAVG: 458520 54.4594 -0.258353 36.5157 -55.8061 -125.953 6.32089 34.3636 -24.4482 -5.3645 GPRESSAVG: 458520 54.8402 3.89937 38.7637 -53.7316 -127.217 16.3583 48.0357 -26.3512 -2.69253 TIMING: 458520 CPU: 1462.03, 0.00314271/step Wall: 1462.03, 0.00314271/step, 0.0362111 hours remaining, 238.898438 MB of memory in use. ENERGY: 458520 4021.9135 20520.5082 14649.2786 259.8896 -202677.9974 2911.8003 117.7644 0.0000 52093.1347 -108103.7083 299.3800 -160196.8429 -107735.9910 299.7665 -34.6707 -14.3734 765602.0522 -25.6195 -25.0230 PRESSURE: 458560 -140.745 30.217 130.873 71.0536 18.3701 92.8309 -29.1455 20.9967 480.588 GPRESSURE: 458560 -21.764 -34.1532 106.484 85.9237 21.158 134.61 -41.7961 -17.5142 434.422 PRESSAVG: 458560 5.41193 -76.7114 98.6759 -69.2815 -65.936 18.7053 -17.6149 -67.2007 15.8712 GPRESSAVG: 458560 11.2949 -78.5414 89.3051 -75.7341 -64.0319 15.3825 -16.0162 -55.9104 7.04177 TIMING: 458560 CPU: 1462.15, 0.00313787/step Wall: 1462.15, 0.00313787/step, 0.0361204 hours remaining, 238.898438 MB of memory in use. ENERGY: 458560 4062.5630 20512.2509 14469.1773 239.2456 -203127.6957 3209.8081 128.6581 0.0000 52432.8235 -108073.1693 301.3322 -160505.9928 -107702.8664 300.0097 119.4044 144.6054 764657.2701 -14.8843 -15.2317 PRESSURE: 458600 70.7391 -190.55 -30.4114 -164.583 161.683 36.4531 -187.988 -15.0868 -0.140648 GPRESSURE: 458600 49.8472 -192.636 -41.6647 -80.8043 142.102 71.8851 21.859 16.8932 134.08 PRESSAVG: 458600 18.2793 -39.2419 164.698 -4.14217 -75.4011 78.1976 -0.306192 17.0221 60.5061 GPRESSAVG: 458600 12.9148 -41.6269 172.518 2.7418 -71.5799 80.7122 -13.8217 21.9236 63.9529 TIMING: 458600 CPU: 1462.28, 0.00312118/step Wall: 1462.28, 0.00312118/step, 0.0358936 hours remaining, 238.898438 MB of memory in use. ENERGY: 458600 3983.9761 20596.6369 14580.0619 227.4473 -202684.1450 2809.2546 122.1353 0.0000 52325.7921 -108038.8407 300.7170 -160364.6328 -107682.1954 300.5034 77.4271 108.6765 764983.7962 1.1281 1.7626 PRESSURE: 458640 48.9905 -132.278 576.739 -139.508 184.452 260.722 505.51 237.778 337.51 GPRESSURE: 458640 117.765 -30.9845 520.348 -200.161 259.867 253.027 435.051 230.268 271.883 PRESSAVG: 458640 -32.5321 -94.8189 137.953 -81.2119 11.7368 150.598 9.11189 129.567 -28.9927 GPRESSAVG: 458640 -31.9836 -106.253 135.652 -73.0896 9.54513 143.908 21.0027 113.89 -27.7986 TIMING: 458640 CPU: 1462.4, 0.00310943/step Wall: 1462.4, 0.00310943/step, 0.0357239 hours remaining, 238.898438 MB of memory in use. ENERGY: 458640 3971.7096 20647.2203 14570.7897 253.3712 -202774.3820 2883.2763 122.3957 0.0000 52229.8378 -108095.7814 300.1656 -160325.6192 -107730.0906 299.9881 190.3176 216.5050 763788.1086 -16.5960 -16.7457 PRESSURE: 458680 169.583 83.9705 -234.754 63.9691 -164.997 142.112 -197.794 101.197 -409.76 GPRESSURE: 458680 67.0961 51.9942 -275.294 -23.3685 -57.8113 144.689 -84.3741 187.947 -331.799 PRESSAVG: 458680 -68.9563 0.607023 93.1782 -16.6968 32.3281 108.37 86.0432 70.5322 5.61312 GPRESSAVG: 458680 -69.3936 18.3442 92.8181 -36.7713 36.2096 107.055 84.4732 79.2695 4.1765 TIMING: 458680 CPU: 1462.53, 0.00313744/step Wall: 1462.53, 0.00313744/step, 0.0360108 hours remaining, 238.898438 MB of memory in use. ENERGY: 458680 4009.1539 20490.9416 14567.2161 237.6266 -202964.9170 2975.9939 121.4118 0.0000 52352.9116 -108209.6615 300.8729 -160562.5731 -107844.8809 300.0773 -135.0582 -107.5049 764664.1636 -10.3384 -9.6691 PRESSURE: 458720 -573.709 203.159 -120.699 194.474 -459.466 -14.4568 -27.3895 -45.699 224.418 GPRESSURE: 458720 -501.019 273.973 -115.035 175.618 -463.341 -14.8749 -174.047 -25.747 228.299 PRESSAVG: 458720 8.99716 38.1539 -51.6678 21.4815 44.1618 65.2108 15.1681 31.8196 -1.931 GPRESSAVG: 458720 12.5287 29.7061 -54.7537 38.9125 37.4052 64.426 9.23508 29.0553 0.239567 TIMING: 458720 CPU: 1462.65, 0.00311444/step Wall: 1462.65, 0.00311444/step, 0.0357123 hours remaining, 238.898438 MB of memory in use. ENERGY: 458720 3940.4579 20549.8472 14517.6827 243.9837 -202770.9159 2865.2591 121.0473 0.0000 52376.9194 -108155.7188 301.0109 -160532.6381 -107778.4420 299.7824 -269.5858 -245.3534 765108.1159 17.0760 16.7245 PRESSURE: 458760 -152.983 162.648 -94.22 180.241 -180.641 -34.6461 -69.9234 -48.0188 -123.936 GPRESSURE: 458760 -180.875 181.885 -202.627 194.46 -139.664 -9.45419 -194.944 -103.87 -49.2773 PRESSAVG: 458760 -52.6984 20.9287 -78.0276 32.8815 -6.86997 -14.2593 -8.22166 -40.0783 84.433 GPRESSAVG: 458760 -51.9857 19.6802 -75.1064 26.2433 -3.99876 -2.78517 4.1724 -40.4497 81.0771 TIMING: 458760 CPU: 1462.77, 0.00310222/step Wall: 1462.77, 0.00310222/step, 0.0355377 hours remaining, 238.898438 MB of memory in use. ENERGY: 458760 3972.9938 20555.7891 14586.5202 236.4205 -202642.1345 3069.8039 127.1127 0.0000 51970.6430 -108122.8513 298.6760 -160093.4943 -107760.1054 299.5172 -152.5201 -123.2723 765311.6313 8.2882 8.3642 PRESSURE: 458800 -626.87 -193.021 -151.617 -217.665 0.796962 -135.448 -161.503 -98.7999 -164.106 GPRESSURE: 458800 -466.157 -80.6238 -98.4372 -255.772 -22.9585 -155.703 -142.502 -134.445 -220.064 PRESSAVG: 458800 -19.9702 59.593 -49.824 53.4768 7.325 -34.3435 -49.192 -12.5672 -113.806 GPRESSAVG: 458800 -24.1275 69.1205 -40.6816 60.5846 8.6692 -43.2834 -56.1401 -15.0861 -110.256 TIMING: 458800 CPU: 1462.9, 0.00312612/step Wall: 1462.9, 0.00312612/step, 0.0357767 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 458800 4074.4710 20529.5046 14628.7736 261.0685 -202722.6778 2675.5292 109.9402 0.0000 52336.1606 -108107.2300 300.7766 -160443.3906 -107733.3593 299.7135 -263.3929 -236.3930 765196.8790 -42.1504 -41.9047 PRESSURE: 458840 -217.635 -46.4968 -37.4124 -66.5108 68.5964 77.4827 -4.1227 131.954 -115.797 GPRESSURE: 458840 -178.102 -76.6811 -80.8564 -107.591 89.502 92.9368 -1.6489 209.935 -100.02 PRESSAVG: 458840 -54.0976 27.2566 -7.4907 8.65312 153.233 -6.29314 -3.735 32.1141 9.16998 GPRESSAVG: 458840 -49.472 23.9881 -11.5413 4.5719 148.045 -0.0883542 -6.32199 25.3833 8.89314 TIMING: 458840 CPU: 1463.02, 0.00311646/step Wall: 1463.02, 0.00311646/step, 0.0356316 hours remaining, 238.898438 MB of memory in use. ENERGY: 458840 4020.3998 20567.2811 14530.7366 257.7551 -203300.3140 3137.6488 113.8089 0.0000 52482.3347 -108190.3489 301.6167 -160672.6835 -107829.8411 300.7497 -88.2786 -62.8733 764737.9602 36.1018 35.8221 PRESSURE: 458880 -248.061 48.4766 37.6063 34.7786 -304.191 -387.391 61.5584 -328.081 130.813 GPRESSURE: 458880 -126.339 63.1438 77.3232 -13.7371 -294.982 -427.586 -76.0294 -257.284 71.3866 PRESSAVG: 458880 -20.1129 37.5563 32.5246 19.0075 31.4082 -109.449 60.9191 -44.898 -32.2288 GPRESSAVG: 458880 -25.5402 42.1538 21.9133 22.8958 36.8375 -109.086 63.3056 -39.7287 -31.7206 TIMING: 458880 CPU: 1463.15, 0.00311039/step Wall: 1463.15, 0.00311039/step, 0.0355276 hours remaining, 238.898438 MB of memory in use. ENERGY: 458880 3964.3183 20654.7271 14579.1246 243.4857 -202773.3767 2856.6402 120.4006 0.0000 52315.0793 -108039.6009 300.6555 -160354.6802 -107674.9265 300.7725 -140.4798 -116.6447 766172.5366 -6.9778 -6.8077 PRESSURE: 458920 -568.452 -5.11356 -17.5098 -0.656441 -233.937 83.6878 -16.5196 114.91 -199.488 GPRESSURE: 458920 -567.813 8.96322 -91.2526 32.3339 -205.975 92.0592 40.8582 -52.6182 -138.909 PRESSAVG: 458920 -60.3832 17.0714 24.6589 14.123 59.2447 -109.253 50.4494 -77.735 30.1253 GPRESSAVG: 458920 -57.633 7.51855 32.4185 3.27613 57.293 -112.064 52.2454 -75.2977 28.9935 TIMING: 458920 CPU: 1463.27, 0.00312509/step Wall: 1463.27, 0.00312509/step, 0.0356608 hours remaining, 238.898438 MB of memory in use. ENERGY: 458920 4006.7002 20597.1871 14607.9042 244.3140 -202471.8426 2642.9078 118.5049 0.0000 52233.8669 -108020.4576 300.1888 -160254.3245 -107656.7591 300.6744 -333.9592 -304.2326 765660.8539 9.6623 9.5512 PRESSURE: 458960 -200.971 -37.5046 59.5973 -0.41516 -298.571 -136.658 -50.0789 -163.951 -131.879 GPRESSURE: 458960 -172.267 -32.7796 -3.23541 -17.213 -204.008 -100.736 -50.0909 -81.8577 -177.226 PRESSAVG: 458960 35.8322 -119.463 15.1657 -97.5588 -26.1507 1.25483 -40.1907 9.11867 -57.4884 GPRESSAVG: 458960 32.211 -112.676 3.65774 -92.6376 -15.668 3.11092 -34.9377 8.77169 -64.4806 TIMING: 458960 CPU: 1463.4, 0.00310402/step Wall: 1463.4, 0.00310402/step, 0.0353858 hours remaining, 238.898438 MB of memory in use. ENERGY: 458960 3997.8578 20651.0717 14595.8839 243.1675 -202153.0178 2604.7116 127.5413 0.0000 51934.2263 -107998.5578 298.4667 -159932.7840 -107640.7370 300.0042 -210.4738 -184.5005 766302.0335 -15.9357 -15.9792 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 -184.146 -84.6409 112.401 -35.4977 -120.078 -61.2798 -10.3321 -156.907 44.3359 GPRESSURE: 459000 -153.129 -37.7135 27.7383 -103.683 -111.389 -155.438 -122.493 -87.739 69.2048 PRESSAVG: 459000 -137.192 -46.9892 155.018 -4.50377 112.467 -13.9824 30.4318 -67.5026 -7.09235 GPRESSAVG: 459000 -133.338 -46.7741 167.006 -5.39549 101.428 -23.0369 17.8479 -70.4978 1.08219 TIMING: 459000 CPU: 1463.59, 0.00475059/step Wall: 1463.59, 0.00475059/step, 0.054104 hours remaining, 238.898438 MB of memory in use. ENERGY: 459000 4040.4991 20778.4297 14525.6093 249.8260 -202332.7578 2640.5852 121.1543 0.0000 51987.3389 -107989.3154 298.7720 -159976.6542 -107621.9051 299.6007 -86.6295 -65.1044 766176.8132 -10.6057 -10.2762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 459000 PRESSURE: 459040 -130.215 39.1005 272.877 85.7646 -140.106 80.4957 185.015 -30.4995 -23.5275 GPRESSURE: 459040 -55.6504 80.4882 233.191 20.3016 -67.4003 124.701 220.559 -207.179 -88.9151 PRESSAVG: 459040 -58.1284 -49.31 205.717 -0.920496 18.1995 58.4833 100.027 -44.5079 -1.73512 GPRESSAVG: 459040 -54.887 -58.1254 203.531 -1.89156 20.5647 70.2592 96.1226 -40.303 -5.72684 TIMING: 459040 CPU: 1463.73, 0.00357437/step Wall: 1463.73, 0.00357437/step, 0.0406684 hours remaining, 238.898438 MB of memory in use. ENERGY: 459040 4056.4566 20571.5617 14595.5085 249.4583 -202630.0358 2694.1843 113.3722 0.0000 52336.6953 -108012.7990 300.7797 -160349.4943 -107644.5358 299.5977 -97.9495 -70.6553 766347.8518 -13.8880 -13.3497 PRESSURE: 459080 -139.539 -9.37774 339.166 35.8477 114.911 94.8957 232.083 -49.7312 -97.4452 GPRESSURE: 459080 -100.739 23.0389 291.298 8.93802 103.247 26.9156 286.431 -74.2452 -58.0581 PRESSAVG: 459080 52.8733 -61.9343 89.6584 -14.8261 13.8717 113.442 -16.9829 -21.695 -21.1732 GPRESSAVG: 459080 48.8656 -50.9401 81.407 -14.5248 11.7966 112.805 -8.17266 -25.8195 -15.9065 TIMING: 459080 CPU: 1463.86, 0.00311349/step Wall: 1463.86, 0.00311349/step, 0.03539 hours remaining, 238.898438 MB of memory in use. ENERGY: 459080 4003.8436 20584.4949 14635.6564 236.7419 -202893.4809 3108.2451 121.8658 0.0000 52124.0152 -108078.6180 299.5574 -160202.6332 -107710.8155 300.5450 -40.6912 -18.5166 765615.7314 15.1906 14.9186 PRESSURE: 459120 -39.0727 29.5629 209.282 48.0404 -82.0831 -62.6071 144.117 -201.888 295.902 GPRESSURE: 459120 21.1455 51.4864 212.772 123.204 -34.8074 28.8672 157.681 -206.953 284.276 PRESSAVG: 459120 -26.8325 6.98239 52.3668 26.6819 -28.3102 60.7662 -28.0099 -78.2158 77.8995 GPRESSAVG: 459120 -24.0706 -5.21805 60.5419 23.0303 -25.6885 57.4234 -22.9276 -73.7075 72.973 TIMING: 459120 CPU: 1463.98, 0.00310772/step Wall: 1463.98, 0.00310772/step, 0.0352898 hours remaining, 238.898438 MB of memory in use. ENERGY: 459120 3974.6416 20308.9923 14534.8909 243.0285 -202969.7546 3207.3114 121.9500 0.0000 52452.2626 -108126.6771 301.4439 -160578.9398 -107752.9184 300.0694 58.2486 90.2046 765747.0330 7.5856 7.7380 PRESSURE: 459160 -43.6795 -302.454 24.0492 -245.897 409.222 -67.6044 27.4827 -179.948 -270.559 GPRESSURE: 459160 -49.5197 -219.392 -34.3506 -244.311 457.382 4.04712 -94.3482 -243.875 -238.559 PRESSAVG: 459160 -82.3224 -20.1093 -56.9676 21.6849 36.305 61.7856 -91.0038 -60.9058 23.8594 GPRESSAVG: 459160 -82.1732 -7.55083 -55.2375 29.0762 33.3212 63.7241 -86.6073 -58.0497 27.2195 TIMING: 459160 CPU: 1464.1, 0.00310785/step Wall: 1464.1, 0.00310785/step, 0.0352568 hours remaining, 238.898438 MB of memory in use. ENERGY: 459160 4095.4127 20462.7399 14576.6992 229.4596 -203072.7527 3158.2203 115.5815 0.0000 52220.5794 -108214.0602 300.1124 -160434.6396 -107857.7740 300.4982 31.6610 56.4347 765747.2550 -7.3860 -7.2108 PRESSURE: 459200 -42.9299 39.0422 -91.7289 131.402 178.609 71.2588 -43.1161 -62.3504 -269.806 GPRESSURE: 459200 100.382 -7.68035 -83.3382 108.64 165.611 63.1907 -21.4585 -86.3143 -315.092 PRESSAVG: 459200 -63.4681 -105 -8.89938 -27.85 97.2009 -3.79607 30.047 -140.227 30.5887 GPRESSAVG: 459200 -64.9143 -117.105 -6.86714 -29.4475 94.1673 -4.8558 15.2019 -143.854 33.9056 TIMING: 459200 CPU: 1464.23, 0.0031071/step Wall: 1464.23, 0.0031071/step, 0.0352138 hours remaining, 238.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 459200 4045.5514 20392.8836 14569.1963 240.4425 -202913.2574 3057.2426 118.2016 0.0000 52164.5824 -108325.1570 299.7906 -160489.7394 -107957.3622 299.6128 -44.7091 -16.3665 766331.7257 21.4405 21.0529 PRESSURE: 459240 -49.2821 33.0351 218.913 139.908 30.8712 -79.0062 207.1 -146.979 -220.502 GPRESSURE: 459240 -55.8483 85.3024 177.514 128.222 44.6657 -42.2779 154.051 -225.63 -151.948 PRESSAVG: 459240 -4.58962 -68.1248 13.9738 34.7385 -10.1512 -53.2238 40.0712 -145.389 -67.3061 GPRESSAVG: 459240 -1.41809 -62.5292 7.09651 37.6874 -6.60677 -55.276 42.744 -145.561 -71.7252 TIMING: 459240 CPU: 1464.35, 0.00313478/step Wall: 1464.35, 0.00313478/step, 0.0354927 hours remaining, 238.898438 MB of memory in use. ENERGY: 459240 3946.7929 20592.8900 14507.3268 250.9664 -202822.3238 2864.7641 112.4126 0.0000 52110.0637 -108437.1074 299.4773 -160547.1711 -108081.4549 299.4773 -79.6375 -54.3767 766453.0103 -27.3490 -26.5834 PRESSURE: 459280 -75.0705 92.2689 60.0025 137.123 344.287 121.495 -27.819 122.273 124.285 GPRESSURE: 459280 -10.0391 136.959 128.907 138.051 333.008 115.556 -20.5483 29.5437 159.491 PRESSAVG: 459280 19.8317 24.172 72.9707 99.2597 79.4212 25.0879 24.6272 -18.7724 -45.0684 GPRESSAVG: 459280 11.1766 21.0708 81.7258 98.6883 83.1971 22.816 28.5681 -23.732 -40.9279 TIMING: 459280 CPU: 1464.48, 0.00312824/step Wall: 1464.48, 0.00312824/step, 0.0353838 hours remaining, 239.136719 MB of memory in use. ENERGY: 459280 3959.2818 20444.3166 14574.3345 258.9270 -203014.1000 3120.3750 110.8668 0.0000 52080.8246 -108465.1735 299.3092 -160545.9982 -108106.7392 299.0347 131.1672 160.8198 764084.8808 18.0615 17.8152 PRESSURE: 459320 -133.938 -72.556 57.362 -72.3816 53.7777 -41.2768 -12.433 88.6778 -117.811 GPRESSURE: 459320 -128.6 -197.047 11.9307 -20.494 96.8084 -66.247 -11.3443 93.077 -90.8284 PRESSAVG: 459320 35.5392 8.44054 2.95668 29.095 96.837 -33.2921 -80.518 35.9525 31.253 GPRESSAVG: 459320 44.441 10.0228 -3.29093 23.9398 88.7301 -24.443 -76.3632 42.4233 30.6253 TIMING: 459320 CPU: 1464.6, 0.00312299/step Wall: 1464.6, 0.00312299/step, 0.0352898 hours remaining, 239.136719 MB of memory in use. ENERGY: 459320 4064.8307 20383.5978 14604.2980 239.0264 -202957.3074 2906.9969 116.0205 0.0000 52177.1086 -108465.4285 299.8626 -160642.5371 -108099.7406 299.4089 -65.9904 -40.8733 764238.2495 54.5431 54.5988 PRESSURE: 459360 -51.8694 64.6695 -180.969 15.6275 -16.8781 -181.354 -248.092 -31.1406 81.7671 GPRESSURE: 459360 61.4763 48.9399 -153.015 27.128 20.1782 -199.437 -159.415 35.8175 -15.8469 PRESSAVG: 459360 -130.81 -14.4103 24.0698 -35.921 97.0182 -116.335 -48.7692 19.966 -22.9311 GPRESSAVG: 459360 -138.883 -12.969 28.3402 -41.6729 103.245 -123.591 -55.8929 24.486 -21.6575 TIMING: 459360 CPU: 1464.73, 0.00311208/step Wall: 1464.73, 0.00311207/step, 0.0351319 hours remaining, 239.136719 MB of memory in use. ENERGY: 459360 4063.6098 20445.4348 14600.1288 242.2694 -203011.7924 2853.4047 123.5094 0.0000 52168.4942 -108514.9413 299.8131 -160683.4355 -108150.2535 299.7591 4.3399 21.9359 764819.6338 -18.9075 -19.0985 PRESSURE: 459400 -13.9941 -37.8894 -10.0836 -118.601 -18.4972 -126.227 -10.7435 -21.9071 209.712 GPRESSURE: 459400 -62.6897 19.3947 -24.288 -113.777 24.6343 -46.6128 -69.4841 -27.8258 314.878 PRESSAVG: 459400 -61.3113 63.3935 -50.7837 -8.71329 13.4742 -106.187 -82.9425 33.0761 -39.43 GPRESSAVG: 459400 -54.7142 70.8678 -52.6804 -8.93821 11.0167 -101.032 -83.9245 23.4781 -42.2074 TIMING: 459400 CPU: 1464.85, 0.00310466/step Wall: 1464.85, 0.00310466/step, 0.0350136 hours remaining, 239.136719 MB of memory in use. ENERGY: 459400 3952.5988 20492.2507 14628.0080 248.2753 -202787.3579 2829.6275 123.2224 0.0000 51933.7380 -108579.6372 298.4639 -160513.3752 -108220.3292 299.0492 59.0737 92.2742 764805.5358 -29.0891 -28.6350 PRESSURE: 459440 -199.706 -335.157 -95.2474 -354.02 -41.2528 111 -51.521 111.493 -30.006 GPRESSURE: 459440 -85.4118 -224.335 -176.453 -340.965 -122.173 73.9418 6.76667 28.2948 5.25773 PRESSAVG: 459440 -117.494 -101.352 16.8634 -144.05 93.0296 -35.6902 37.4836 16.2316 54.4704 GPRESSAVG: 459440 -116.709 -98.8269 9.97435 -144.792 90.6721 -45.5718 43.544 26.4633 54.7853 TIMING: 459440 CPU: 1464.98, 0.00311486/step Wall: 1464.98, 0.00311486/step, 0.035094 hours remaining, 239.136719 MB of memory in use. ENERGY: 459440 3986.6432 20535.2835 14604.7503 275.1172 -203121.8598 2828.2001 121.5948 0.0000 52238.1555 -108532.1152 300.2134 -160770.2707 -108175.3053 299.1397 -90.3216 -67.4423 764457.3418 10.0020 9.5828 PRESSURE: 459480 -4.10073 222.799 165.447 238.338 75.8088 -39.3134 234.751 -123.372 157.489 GPRESSURE: 459480 25.9313 158.563 95.6498 180.598 107.91 -14.3553 163.328 -143.509 185.129 PRESSAVG: 459480 -96.6737 14.3816 -156.057 9.97564 126.592 -56.7602 -86.7797 -96.2539 -14.1609 GPRESSAVG: 459480 -96.3282 -3.63876 -152.947 29.4236 126.507 -48.3473 -87.2412 -107.465 -15.8856 TIMING: 459480 CPU: 1465.1, 0.00310921/step Wall: 1465.1, 0.0031092/step, 0.0349958 hours remaining, 239.136719 MB of memory in use. ENERGY: 459480 3962.9356 20498.5141 14536.2197 248.8035 -202803.8567 2910.4483 115.5611 0.0000 51937.0136 -108594.3609 298.4827 -160531.3745 -108229.6855 299.2221 76.3990 106.3232 765354.4081 5.2524 4.7643 PRESSURE: 459520 -20.625 -252.562 -8.18427 -227.027 71.0339 30.9741 29.7786 -129.561 -32.6356 GPRESSURE: 459520 55.0297 -271.289 -33.5864 -204.567 59.5359 -58.6785 9.3422 -88.2904 -31.7157 PRESSAVG: 459520 36.1218 11.2508 12.3307 34.8571 64.5212 9.59909 50.841 -110.442 -9.75384 GPRESSAVG: 459520 27.9798 21.5357 12.8725 13.3994 74.9441 1.90604 33.7302 -102.289 -10.3632 TIMING: 459520 CPU: 1465.23, 0.00312009/step Wall: 1465.23, 0.00312009/step, 0.0350837 hours remaining, 239.136719 MB of memory in use. ENERGY: 459520 3977.3033 20602.7395 14565.7200 249.6764 -202734.5401 2811.0775 114.0862 0.0000 51895.2933 -108518.6438 298.2430 -160413.9371 -108158.7249 299.0232 5.9244 27.6167 764763.8432 30.2964 30.8536 PRESSURE: 459560 -63.1387 -231.453 10.652 -205.017 -320.078 80.8695 21.2746 -98.0499 -306.402 GPRESSURE: 459560 -35.029 -245.067 34.6241 -81.8635 -291.34 37.9278 18.8682 -80.4389 -285.06 PRESSAVG: 459560 -121.744 -97.4144 -118.192 -69.9553 -8.17442 127.972 -85.4572 -52.6817 -15.5889 GPRESSAVG: 459560 -112.062 -95.3468 -121.656 -65.6488 -17.4883 130.69 -66.8692 -55.4412 -15.6264 TIMING: 459560 CPU: 1465.35, 0.00311158/step Wall: 1465.35, 0.00311158/step, 0.0349534 hours remaining, 239.136719 MB of memory in use. ENERGY: 459560 3976.9129 20543.8175 14575.4121 253.6183 -202759.1173 2629.9666 117.3613 0.0000 52164.7548 -108497.2738 299.7916 -160662.0285 -108143.2931 299.6359 -229.8730 -203.8097 764639.7251 -48.5025 -48.3924 PRESSURE: 459600 72.266 -63.0506 19.4845 -15.1097 -328.795 -4.00071 -1.25469 -160.585 -260.239 GPRESSURE: 459600 118.635 -127.148 27.3128 -104.995 -242.118 34.7822 189.892 -210.213 -319.514 PRESSAVG: 459600 5.57884 -13.3759 -20.3667 20.1949 -29.7168 -20.5065 -25.8794 -188.039 -12.2229 GPRESSAVG: 459600 3.76969 -17.4901 -18.3235 21.1142 -27.2872 -15.5724 -21.5908 -188.056 -13.7689 TIMING: 459600 CPU: 1465.47, 0.00310176/step Wall: 1465.47, 0.00310176/step, 0.0348086 hours remaining, 239.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 459600 3965.2005 20392.2929 14587.8890 247.6202 -202968.7564 2969.2154 114.3458 0.0000 52180.0922 -108512.1004 299.8797 -160692.1926 -108160.3034 299.9102 -172.2559 -147.6655 764093.3248 -12.1203 -12.4288 PRESSURE: 459640 11.3206 15.0097 184.576 76.3407 39.4864 283.497 187.118 148.373 -343.565 GPRESSURE: 459640 71.4508 -56.6605 108.824 149.155 37.7709 260.991 97.0057 43.6235 -289.184 PRESSAVG: 459640 -13.4687 -25.3078 27.6176 35.6668 75.5412 51.0199 17.8948 -99.6511 -3.64654 GPRESSAVG: 459640 -17.9929 -24.6688 22.909 37.6045 75.8969 43.2017 1.38206 -98.0006 0.607961 TIMING: 459640 CPU: 1465.6, 0.00310173/step Wall: 1465.6, 0.00310173/step, 0.0347738 hours remaining, 239.136719 MB of memory in use. ENERGY: 459640 3973.6556 20659.5236 14640.1772 258.6310 -203382.7067 3108.3014 111.6138 0.0000 52081.0769 -108549.7273 299.3107 -160630.8042 -108188.8180 299.7824 -97.5860 -59.9876 763253.3581 19.4753 19.5040 PRESSURE: 459680 -117.492 -150.361 144.08 -83.9114 269.287 -197.331 183.645 -258.242 277.91 GPRESSURE: 459680 -135.343 -180.582 142.359 -138.35 302.224 -213.394 139.443 -178.597 332.653 PRESSAVG: 459680 -28.3202 12.5677 -18.9324 84.6546 48.5159 -23.5835 9.21842 -131.254 -8.00598 GPRESSAVG: 459680 -25.0632 21.0756 -4.85758 92.1472 45.1296 -11.7198 18.7369 -140.139 -7.5366 TIMING: 459680 CPU: 1465.72, 0.00310422/step Wall: 1465.72, 0.00310422/step, 0.0347673 hours remaining, 239.136719 MB of memory in use. ENERGY: 459680 4028.8966 20535.1070 14626.1834 257.5140 -203332.9334 3023.4083 119.7672 0.0000 52221.4708 -108520.5861 300.1175 -160742.0569 -108157.9487 300.0736 143.2350 166.5112 763909.6932 4.0632 4.1766 PRESSURE: 459720 -87.7884 -74.8214 38.2913 -34.7746 106.775 37.3858 22.9994 12.3905 36.7713 GPRESSURE: 459720 45.5674 -192.232 -80.0681 37.9515 88.0966 -10.047 75.3039 22.101 -0.819846 PRESSAVG: 459720 -58.1439 -38.4266 16.9939 12.758 95.977 100.24 28.4894 61.0228 -0.474992 GPRESSAVG: 459720 -60.3276 -58.2172 1.84079 11.3877 97.5968 90.1885 28.026 68.9366 -1.69746 TIMING: 459720 CPU: 1465.85, 0.00309653/step Wall: 1465.85, 0.00309653/step, 0.0346467 hours remaining, 239.136719 MB of memory in use. ENERGY: 459720 3968.6486 20559.6187 14594.6201 246.5310 -202797.6133 2887.1641 118.2837 0.0000 52008.6976 -108414.0495 298.8947 -160422.7472 -108067.4428 299.8851 18.5861 44.2814 764658.1344 12.4527 11.8573 PRESSURE: 459760 -301.932 -9.34669 28.7387 -22.0619 -175.037 -16.6013 -17.496 11.2093 -103.843 GPRESSURE: 459760 -311.692 3.08004 -38.7531 57.6964 -93.0996 172.471 116.865 35.6838 -88.9048 PRESSAVG: 459760 -102.251 -42.9026 17.5704 -29.9662 26.3192 -2.29941 -11.9528 8.88858 -12.8732 GPRESSAVG: 459760 -100.593 -37.3361 25.8074 -30.7188 25.3452 13.1837 -11.9358 0.374677 -12.3561 TIMING: 459760 CPU: 1465.97, 0.00312887/step Wall: 1465.97, 0.00312887/step, 0.0349738 hours remaining, 239.136719 MB of memory in use. ENERGY: 459760 3943.3601 20372.4005 14557.0599 248.6892 -202946.4451 2843.7206 122.8069 0.0000 52381.1350 -108477.2729 301.0351 -160858.4079 -108097.8428 299.8313 -193.6042 -164.5655 764178.4086 -29.6016 -29.2011 PRESSURE: 459800 -141.993 122.007 -221.516 87.2695 131.448 164.979 -266.678 226.745 -256.827 GPRESSURE: 459800 -98.2463 51.347 -354.582 36.498 208.279 177.797 -404.172 129.01 -282.14 PRESSAVG: 459800 -82.7406 80.2843 14.6556 52.2651 146.702 -73.8507 -41.8054 -22.892 -11.1858 GPRESSAVG: 459800 -89.7415 89.6374 4.1607 44.2717 153.375 -71.7539 -47.3412 -19.2691 -11.6356 TIMING: 459800 CPU: 1466.1, 0.00310143/step Wall: 1466.1, 0.00310143/step, 0.0346327 hours remaining, 239.136719 MB of memory in use. ENERGY: 459800 4031.5075 20469.9828 14595.9865 243.6831 -202952.6563 2697.4183 119.4343 0.0000 52246.6045 -108548.0392 300.2620 -160794.6438 -108185.5939 300.1350 -89.1241 -57.3688 763344.7740 17.5918 17.3325 PRESSURE: 459840 220.696 239.431 -133.154 198.22 -124.695 -178.419 -140.41 -123.32 247.317 GPRESSURE: 459840 168.939 301.402 -73.7008 77.7458 -25.3854 -37.9199 -93.0582 -145.692 278.126 PRESSAVG: 459840 -74.9306 80.6969 -110.804 44.3255 97.7425 -73.4804 -139.484 -14.4994 -23.0896 GPRESSAVG: 459840 -70.5757 78.4282 -96.012 44.0171 94.7737 -89.5366 -135.07 -6.28181 -24.7374 TIMING: 459840 CPU: 1466.22, 0.00309927/step Wall: 1466.22, 0.00309927/step, 0.0345741 hours remaining, 239.136719 MB of memory in use. ENERGY: 459840 3982.7934 20625.9534 14571.4086 259.4253 -203047.2577 2834.6018 109.5031 0.0000 52119.1973 -108544.3748 299.5297 -160663.5721 -108179.7932 299.6910 114.4392 140.5597 763345.9600 -0.0926 -0.1798 PRESSURE: 459880 -21.0291 29.6289 -42.8208 3.97938 185.82 -205.065 -15.5822 -98.5929 -28.5611 GPRESSURE: 459880 48.1721 122.319 -98.7782 29.6016 146.526 -284.759 -46.0424 -53.5713 16.865 PRESSAVG: 459880 -26.2097 16.1158 -114.573 -16.6984 4.27107 -105.164 -94.886 -25.0444 7.2834 GPRESSAVG: 459880 -26.4118 14.3173 -118.357 -3.80406 2.32835 -101.738 -100.956 -36.1404 8.71611 TIMING: 459880 CPU: 1466.34, 0.0031037/step Wall: 1466.34, 0.0031037/step, 0.0345891 hours remaining, 239.136719 MB of memory in use. ENERGY: 459880 3970.9433 20604.1936 14600.8807 241.0858 -203091.3553 3065.7509 121.3576 0.0000 51957.9640 -108529.1794 298.6031 -160487.1434 -108180.6102 299.2138 45.4099 70.5209 763470.7837 -4.8851 -5.1224 PRESSURE: 459920 467.045 32.0291 -113.507 47.6731 129.91 264.539 -113.281 286.709 315.51 GPRESSURE: 459920 424.079 101.602 -68.1232 -67.7103 244.51 382.014 -71.7534 233.848 326.869 PRESSAVG: 459920 -10.356 49.7927 -68.5208 48.252 21.025 43.423 -60.9753 109.919 30.3618 GPRESSAVG: 459920 -11.1744 49.5679 -69.057 32.321 19.3228 43.7125 -58.0147 115.158 32.7224 TIMING: 459920 CPU: 1466.47, 0.00311929/step Wall: 1466.47, 0.00311929/step, 0.0347281 hours remaining, 239.136719 MB of memory in use. ENERGY: 459920 3948.8886 20531.5236 14559.0690 247.5401 -203126.3726 3029.8402 125.8241 0.0000 52147.8110 -108535.8759 299.6942 -160683.6869 -108173.1505 299.7770 304.1551 331.8194 763462.5053 13.6769 13.6236 PRESSURE: 459960 -79.3123 101.259 -43.4084 131.408 333.024 170.669 -62.9399 172.917 94.8264 GPRESSURE: 459960 -34.6118 108.824 -94.5826 204.899 302.441 183.071 -52.4543 199.737 144.029 PRESSAVG: 459960 30.4872 -30.4126 -38.4068 -11.7661 -54.0968 89.833 -43.8746 106.171 -31.9298 GPRESSAVG: 459960 30.3799 -40.381 -39.0071 -1.67563 -48.4677 91.7559 -41.0575 106.995 -38.0447 TIMING: 459960 CPU: 1466.59, 0.00309979/step Wall: 1466.59, 0.00309979/step, 0.0344765 hours remaining, 239.136719 MB of memory in use. ENERGY: 459960 4023.1176 20718.3836 14528.3121 246.5188 -203601.8240 3447.7472 120.3616 0.0000 51949.7160 -108567.6670 298.5557 -160517.3830 -108211.4447 299.5434 116.1792 137.2860 762086.6607 -18.5131 -18.7108 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 460000 -158.679 337.118 -214.483 400.197 -401.139 -57.1992 -261.556 -5.34735 -413.003 GPRESSURE: 460000 -126.393 387.52 -246.381 334.909 -400.749 67.117 -212.602 -81.0591 -361.629 PRESSAVG: 460000 -58.1636 128.794 7.12223 184.593 67.8988 83.8831 -37.4422 104.027 90.3539 GPRESSAVG: 460000 -57.8778 133.432 6.65395 181.135 61.68 77.1373 -40.9515 111.336 98.2626 TIMING: 460000 CPU: 1466.8, 0.00529184/step Wall: 1466.8, 0.00529184/step, 0.0587982 hours remaining, 239.261719 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: 460000 4023.1415 20598.5772 14636.4914 241.3365 -203031.0751 2817.5735 125.0938 0.0000 51979.6554 -108609.2058 298.7278 -160588.8613 -108250.7888 299.6941 -324.2735 -296.2571 763329.6621 33.3630 34.0216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 PRESSURE: 460040 -107.27 34.2501 -35.6378 13.3229 -401.095 211.792 -54.3186 285.812 -344.14 GPRESSURE: 460040 -108.509 -28.1369 -34.3594 18.1153 -288.648 211.901 -293.116 65.2643 -391.19 PRESSAVG: 460040 116.126 85.8406 -177.905 107.122 -25.6429 13.1394 -208.053 64.7834 5.76888 GPRESSAVG: 460040 121.099 86.9862 -174.635 113.203 -25.3967 18.7622 -207.729 60.9819 -0.17553 TIMING: 460040 CPU: 1466.95, 0.00363527/step Wall: 1466.95, 0.00363527/step, 0.0403515 hours remaining, 239.261719 MB of memory in use. ENERGY: 460040 4038.3968 20527.3011 14595.0267 243.5034 -202976.4777 2881.5102 118.4632 0.0000 52105.8459 -108466.4305 299.4530 -160572.2764 -108105.8302 299.3113 -284.1683 -262.7822 763747.6377 32.0840 31.8423 PRESSURE: 460080 149.114 74.234 -251.801 26.7598 -75.0719 95.1801 -209.464 128.791 -39.0884 GPRESSURE: 460080 141.151 103.093 -209.833 48.2274 5.93813 94.7761 -25.3172 139.227 -37.633 PRESSAVG: 460080 -128.255 41.4057 -127.905 8.6219 32.5941 20.7343 -128.889 75.5329 -13.2889 GPRESSAVG: 460080 -132.078 42.7304 -134.554 1.28454 33.4849 23.6102 -120.12 64.4987 -10.373 TIMING: 460080 CPU: 1467.07, 0.00310905/step Wall: 1467.07, 0.00310905/step, 0.0344759 hours remaining, 239.261719 MB of memory in use. ENERGY: 460080 3974.3798 20386.9336 14591.8795 256.3285 -203376.2194 3142.8143 111.7275 0.0000 52394.7329 -108517.4233 301.1132 -160912.1562 -108154.5378 300.3122 11.6513 36.4854 763643.4697 -36.3167 -36.3219 PRESSURE: 460120 521.382 -57.7769 -14.1009 -61.7908 342.097 -44.0771 65.3697 -65.5851 -134.219 GPRESSURE: 460120 636.193 -93.1807 53.5647 -60.5925 288.722 -51.3074 50.4919 -8.94032 -117.325 PRESSAVG: 460120 53.639 3.43943 -145.822 -28.7984 12.7375 43.8165 -70.5242 58.667 -6.97681 GPRESSAVG: 460120 52.6138 6.43737 -141.293 -27.8467 15.4021 45.1111 -71.8684 64.6101 -8.26783 TIMING: 460120 CPU: 1467.2, 0.00308827/step Wall: 1467.2, 0.00308827/step, 0.0342112 hours remaining, 239.261719 MB of memory in use. ENERGY: 460120 3998.1731 20468.6099 14603.2116 255.1673 -203105.9118 2972.8973 115.2859 0.0000 52134.8179 -108557.7488 299.6195 -160692.5667 -108195.6465 299.7964 243.0867 269.1964 763447.0432 19.7999 19.9160 PRESSURE: 460160 21.4209 25.9622 -347.839 77.1272 86.381 69.0224 -332.395 55.5074 263.03 GPRESSURE: 460160 31.2784 -7.33807 -416.046 86.0104 171.6 104.777 -250.186 -6.36364 233.98 PRESSAVG: 460160 73.3263 11.1106 -115.703 35.507 -56.0891 77.1707 -62.4742 52.7422 18.6093 GPRESSAVG: 460160 68.5623 9.94275 -127.071 41.6428 -57.0818 74.9862 -63.9646 47.1877 24.9361 TIMING: 460160 CPU: 1467.32, 0.00309217/step Wall: 1467.32, 0.00309217/step, 0.03422 hours remaining, 239.261719 MB of memory in use. ENERGY: 460160 3951.2308 20467.7402 14603.5510 256.9340 -202973.2733 3018.3850 119.5148 0.0000 51972.5089 -108583.4086 298.6867 -160555.9175 -108218.1478 299.0331 123.6105 145.6196 764518.9658 11.9488 12.1389 PRESSURE: 460200 -369.524 180.35 -3.58179 222.466 -147.101 -27.991 -39.0137 -42.5963 -153.732 GPRESSURE: 460200 -313.678 104.883 -28.9148 133.1 -160.22 -47.779 -39.6137 3.66388 -111.272 PRESSAVG: 460200 -72.9501 -8.33628 -123.797 40.0511 110.325 90.0792 -147.694 82.5201 -11.1412 GPRESSAVG: 460200 -66.6597 4.89271 -116.142 26.4824 112.643 89.6515 -150.791 91.4335 -17.6856 TIMING: 460200 CPU: 1467.45, 0.00312153/step Wall: 1467.45, 0.00312153/step, 0.0345103 hours remaining, 239.261719 MB of memory in use. ENERGY: 460200 4056.3344 20513.6049 14573.5401 249.3345 -203060.1308 2921.3194 117.0156 0.0000 52134.0150 -108494.9668 299.6149 -160628.9818 -108133.8660 299.3240 -223.4523 -195.0569 765814.4451 8.7446 9.4326 PRESSURE: 460240 -258.517 -151.904 199.475 -81.429 -224.917 74.9706 162.81 96.4398 -235.509 GPRESSURE: 460240 -236.291 -184.228 113.03 -9.26727 -194.531 132.181 165.746 93.7784 -201.517 PRESSAVG: 460240 -37.9844 -54.7159 30.2639 0.417011 32.5626 38.634 2.63925 32.5986 10.7847 GPRESSAVG: 460240 -40.1319 -60.1563 34.4519 1.09184 34.4008 30.8089 1.2592 41.4731 11.0369 TIMING: 460240 CPU: 1467.57, 0.00310483/step Wall: 1467.57, 0.00310482/step, 0.034291 hours remaining, 239.261719 MB of memory in use. ENERGY: 460240 4043.9773 20358.6182 14556.3615 242.2692 -202914.4758 3061.2388 112.9825 0.0000 51919.6063 -108619.4220 298.3827 -160539.0283 -108246.5404 299.2115 -239.6475 -210.7796 765446.9238 1.7876 1.7686 PRESSURE: 460280 33.3791 78.2451 99.6775 111.803 -24.0602 -253.742 76.5246 -216.861 23.576 GPRESSURE: 460280 -47.9243 89.1632 164.074 76.28 86.4354 -170.027 -0.381288 -169.258 74.8561 PRESSAVG: 460280 32.1123 -14.9156 -10.9442 44.5255 100.73 -120.149 -39.5567 -83.7878 23.5444 GPRESSAVG: 460280 30.3108 -20.8408 -13.5376 55.0719 98.0332 -105.525 -29.0839 -87.8113 27.0672 TIMING: 460280 CPU: 1467.69, 0.00310406/step Wall: 1467.69, 0.00310406/step, 0.0342481 hours remaining, 239.261719 MB of memory in use. ENERGY: 460280 3906.3748 20374.4644 14564.2062 239.6012 -203212.7104 3296.2407 119.3489 0.0000 52122.3503 -108590.1238 299.5479 -160712.4741 -108219.2446 299.1229 10.9650 37.7891 765134.6789 52.1290 51.8037 LDB: ============= START OF LOAD BALANCING ============== 1480.89 LDB: ============== END OF LOAD BALANCING =============== 1480.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1480.89 PRESSURE: 460320 7.89838 -49.8685 41.503 -6.14746 92.5023 55.1142 1.85623 42.8202 -130.032 GPRESSURE: 460320 65.0948 13.5462 36.783 -47.7715 26.336 1.48097 113.387 -53.2017 -53.0075 PRESSAVG: 460320 4.63068 13.8692 145.929 46.4028 -70.0694 22.2429 109.388 36.2342 8.24552 GPRESSAVG: 460320 8.85709 15.059 142.243 33.9803 -73.6952 14.043 106.771 27.1354 7.05728 TIMING: 460320 CPU: 1467.82, 0.0031595/step Wall: 1467.82, 0.0031595/step, 0.0348247 hours remaining, 238.902344 MB of memory in use. ENERGY: 460320 4009.9684 20646.5522 14558.8049 245.4928 -203437.7734 3031.9510 107.4810 0.0000 52278.9990 -108558.5241 300.4481 -160837.5231 -108197.8772 299.1532 -9.8772 12.8078 765379.1311 -19.0644 -19.2603 PRESSURE: 460360 -225.845 -216.176 -53.2859 -222.218 231.191 -85.1853 -97.459 -208.994 202.793 GPRESSURE: 460360 -199.615 -102.711 -26.0494 -160.108 327.674 -37.4706 -195.169 -84.5945 168.088 PRESSAVG: 460360 -9.89345 28.4846 51.4005 52.8967 23.7279 2.26824 8.74181 -61.8239 -88.7497 GPRESSAVG: 460360 -15.8271 40.0315 60.5718 54.6298 29.7552 2.56642 -1.90544 -60.3029 -88.2693 TIMING: 460360 CPU: 1467.95, 0.00312324/step Wall: 1467.95, 0.00312323/step, 0.0343903 hours remaining, 239.105469 MB of memory in use. ENERGY: 460360 4006.2631 20399.4241 14587.5517 252.1947 -203415.4998 3098.1518 109.4488 0.0000 52392.8839 -108569.5816 301.1026 -160962.4655 -108202.4262 299.3023 69.3796 98.7159 764372.7264 -24.9717 -24.7804 LDB: ============= START OF LOAD BALANCING ============== 1481.21 LDB: Largest compute 7021 load 0.030204 is 15.4% of average load 0.196198 LDB: Average compute 0.004401 is 2.2% of average load 0.196198 LDB: TIME 1481.21 LOAD: AVG 0.196198 MAX 0.21665 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.105 MB LDB: TIME 1481.21 LOAD: AVG 0.196198 MAX 0.21665 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.105 MB LDB: TIME 1481.21 LOAD: AVG 0.196198 MAX 0.21665 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.105 MB LDB: ============== END OF LOAD BALANCING =============== 1481.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1481.22 PRESSURE: 460400 -115.086 363.824 2.92109 311.269 76.425 149.057 2.41759 73.6208 141.888 GPRESSURE: 460400 21.5418 268.075 -21.5672 133.321 74.1125 80.8012 -65.1853 177.978 98.9012 PRESSAVG: 460400 -11.6463 -79.5891 -49.8706 -109.134 -11.3142 103.773 -80.6418 -13.662 23.6624 GPRESSAVG: 460400 -11.219 -87.2901 -56.6725 -108.89 -14.3185 101.616 -81.394 -9.74657 26.0128 TIMING: 460400 CPU: 1468.08, 0.00343174/step Wall: 1468.08, 0.00343175/step, 0.0377492 hours remaining, 240.574219 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: 460400 4044.5771 20520.9600 14604.1764 249.7213 -202878.9310 2973.3890 113.9199 0.0000 51796.3903 -108575.7971 297.6746 -160372.1873 -108215.8334 299.5841 34.4090 64.8518 764957.2470 0.2340 0.1584 PRESSURE: 460440 -40.1242 36.376 -37.7882 28.0285 -68.9407 -127.407 -27.1378 -177.238 412.621 GPRESSURE: 460440 -86.1273 60.6063 -31.1434 -4.26657 -14.7259 1.71838 -92.9208 -98.0836 484.97 PRESSAVG: 460440 43.2653 69.5997 -70.0684 27.404 23.3572 -68.7735 -59.4133 -126.111 37.0489 GPRESSAVG: 460440 46.7368 61.6822 -65.1762 36.1262 22.9831 -62.4385 -55.6518 -135.892 34.3382 TIMING: 460440 CPU: 1468.21, 0.00314444/step Wall: 1468.21, 0.00314444/step, 0.0345539 hours remaining, 240.644531 MB of memory in use. ENERGY: 460440 3966.4558 20485.8249 14562.6122 244.2897 -203385.0188 3210.4751 112.8080 0.0000 52076.4965 -108726.0566 299.2843 -160802.5531 -108355.4547 298.7208 101.1852 128.0388 764516.2578 34.5571 34.6860 PRESSURE: 460480 257.075 -150.493 26.0601 -117.395 56.725 -98.3479 24.3536 -80.8098 427.934 GPRESSURE: 460480 296.18 -66.6024 -43.9962 -101.775 151.463 -114.493 33.8226 -131.88 353.14 PRESSAVG: 460480 27.5901 16.1071 54.3751 32.0928 97.148 -1.21581 66.1069 -4.00366 29.1857 GPRESSAVG: 460480 25.4534 22.5677 49.8724 34.5248 99.2312 -1.27007 58.827 -5.27089 28.3836 TIMING: 460480 CPU: 1468.33, 0.00311642/step Wall: 1468.33, 0.00311643/step, 0.0342114 hours remaining, 240.644531 MB of memory in use. ENERGY: 460480 3998.6910 20617.8473 14543.3327 244.6163 -203411.5818 3252.8825 112.0974 0.0000 52006.0369 -108636.0776 298.8794 -160642.1145 -108283.3799 298.6305 247.2449 266.9280 763879.8263 51.3079 51.0227 PRESSURE: 460520 -109.085 77.8086 -118.21 165.909 434.082 56.9844 -126.267 97.7038 -5.09821 GPRESSURE: 460520 -115.287 -54.3421 -183.319 144.502 419.766 109.7 -61.7838 46.0579 89.3771 PRESSAVG: 460520 -16.7488 -61.7689 -71.3908 -1.87642 -52.9948 -118.566 -67.541 -94.9688 -25.7262 GPRESSAVG: 460520 -19.3927 -63.1191 -69.9112 -14.9493 -51.8386 -119.164 -56.1803 -92.4421 -24.2007 TIMING: 460520 CPU: 1468.46, 0.00312645/step Wall: 1468.46, 0.00312645/step, 0.0342867 hours remaining, 240.644531 MB of memory in use. ENERGY: 460520 3844.6091 20492.7955 14583.8055 259.9613 -202788.8394 2570.2712 112.2179 0.0000 52098.8462 -108826.3326 299.4128 -160925.1788 -108459.4493 298.8457 106.6330 131.2853 764337.7276 -31.8233 -31.8107 PRESSURE: 460560 103.487 -198.151 247.889 -94.3503 16.2174 -190.168 176.755 -115.839 229.217 GPRESSURE: 460560 56.6594 -147.847 178 -176.133 116.289 -235.25 58.0846 -73.3181 245.25 PRESSAVG: 460560 -46.6882 -173.021 73.3168 -67.4476 -1.41794 -33.7916 36.561 25.9659 -17.5303 GPRESSAVG: 460560 -43.7716 -175.61 74.7749 -55.9401 -3.16398 -33.1028 33.1307 30.4627 -18.0486 TIMING: 460560 CPU: 1468.58, 0.00312398/step Wall: 1468.58, 0.00312398/step, 0.0342249 hours remaining, 240.644531 MB of memory in use. ENERGY: 460560 3995.9567 20480.1608 14614.4153 248.9828 -202988.9606 2867.6497 128.3471 0.0000 51882.4292 -108771.0191 298.1690 -160653.4484 -108405.3133 298.5764 116.3071 139.3994 763996.8609 -21.8788 -21.6614 PRESSURE: 460600 181.434 -191.234 -15.8289 -131.869 262.528 -253.565 -71.1224 -222.546 105.059 GPRESSURE: 460600 214.49 -112.714 0.870004 -74.9735 293.732 -203.182 57.2436 -199.852 105.555 PRESSAVG: 460600 123.91 -141.202 -26.2132 -60.2565 28.1848 -123.247 -87.6705 -58.4109 33.1299 GPRESSAVG: 460600 123.112 -145.061 -20.9159 -60.7021 27.0605 -125.791 -89.688 -57.6324 32.8272 TIMING: 460600 CPU: 1468.71, 0.00310716/step Wall: 1468.71, 0.00310716/step, 0.0340061 hours remaining, 240.644531 MB of memory in use. ENERGY: 460600 3987.1368 20480.8992 14531.7301 251.7285 -203479.9370 3044.4197 127.4664 0.0000 52329.1729 -108727.3833 300.7365 -161056.5563 -108371.2788 299.4454 183.0070 204.5923 763746.6420 61.7417 60.9998 PRESSURE: 460640 -36.3247 -70.6664 343.243 -61.6106 -309.966 -327.153 322.57 -354.46 191.433 GPRESSURE: 460640 -27.5446 -15.1701 341.459 -54.7963 -179.248 -263.314 186.311 -236.66 124.355 PRESSAVG: 460640 26.7332 -34.6471 21.4714 9.20383 -55.2345 -25.8825 -17.976 -22.9206 -26.8869 GPRESSAVG: 460640 28.4668 -29.7308 15.2338 3.89335 -47.7034 -25.6536 -23.1228 -24.7907 -34.9778 TIMING: 460640 CPU: 1468.83, 0.00312756/step Wall: 1468.83, 0.00312756/step, 0.0341946 hours remaining, 240.644531 MB of memory in use. ENERGY: 460640 4021.1523 20473.9873 14608.0704 259.1476 -203134.3398 2905.6192 116.9563 0.0000 51938.1938 -108811.2127 298.4895 -160749.4065 -108447.8193 298.9364 -51.6195 -27.4794 764778.8722 -18.4627 -18.0714 PRESSURE: 460680 140.379 -43.336 -171.301 -75.3374 94.7731 131.893 -132.945 102.89 75.4345 GPRESSURE: 460680 234.29 -52.4986 -168.094 -32.0635 40.6175 64.1836 -133.54 150.451 109.716 PRESSAVG: 460680 57.182 9.90892 57.5111 -11.1069 45.52 -17.8114 71.4678 -44.6438 18.1802 GPRESSAVG: 460680 61.6163 11.9969 56.1369 -14.661 34.453 -12.7313 89.0133 -47.3815 24.5221 TIMING: 460680 CPU: 1468.96, 0.00311726/step Wall: 1468.96, 0.00311726/step, 0.0340474 hours remaining, 240.644531 MB of memory in use. ENERGY: 460680 4074.0126 20355.9874 14485.3297 243.9539 -203263.7375 3035.6144 110.4953 0.0000 52085.2483 -108873.0958 299.3346 -160958.3441 -108519.2428 299.0938 103.5287 128.2079 764141.2902 40.2940 40.1972 PRESSURE: 460720 214.427 133.048 -34.3594 50.1949 220.694 -174.619 30.6271 -143.664 569.702 GPRESSURE: 460720 188.83 140.228 -124.138 41.832 371.587 -164.934 -38.372 -163.106 520.515 PRESSAVG: 460720 -60.6835 22.1117 -57.9403 -33.4558 40.9602 4.52135 -13.3308 -7.85975 102.877 GPRESSAVG: 460720 -64.7949 21.0099 -58.7985 -30.0049 52.9609 7.31378 -21.7046 -5.35591 96.2834 TIMING: 460720 CPU: 1469.08, 0.00309135/step Wall: 1469.08, 0.00309136/step, 0.0337301 hours remaining, 240.644531 MB of memory in use. ENERGY: 460720 3997.7020 20613.4667 14558.9585 255.1623 -203328.7790 3347.9868 104.2864 0.0000 51496.4639 -108954.7523 295.9509 -160451.2162 -108598.4802 298.1036 334.9412 360.3107 763223.4147 27.7178 28.1498 PRESSURE: 460760 -305.361 140.929 -231.479 72.3124 273.052 157.523 -185.448 247.282 100.455 GPRESSURE: 460760 -158.643 138.139 -297.184 -33.632 222.49 89.0018 -72.4317 234.806 92.0091 PRESSAVG: 460760 -49.254 88.5974 -118.335 11.8065 103.405 -147.826 -63.3867 -80.6633 -40.6708 GPRESSAVG: 460760 -48.7223 90.3839 -114.384 0.767893 94.7069 -159.084 -67.6828 -82.2953 -33.1279 TIMING: 460760 CPU: 1469.21, 0.00310042/step Wall: 1469.21, 0.00310041/step, 0.0337945 hours remaining, 240.644531 MB of memory in use. ENERGY: 460760 3997.8665 20479.4317 14592.8668 245.1805 -203276.7358 3139.4500 113.0104 0.0000 51753.0951 -108955.8348 297.4257 -160708.9299 -108595.2510 298.2195 22.7154 51.9519 763542.2280 4.4932 4.2856 PRESSURE: 460800 -39.9498 54.6724 69.6428 41.7342 -125.164 -146.557 155.785 -89.2917 222.906 GPRESSURE: 460800 -105.749 62.4894 96.4488 101.495 68.3848 -226.057 146.291 -24.7143 180.72 PRESSAVG: 460800 -18.6004 7.84422 -65.8449 -44.7223 -24.0763 -25.2771 8.3069 51.5983 -81.2337 GPRESSAVG: 460800 -23.6941 6.89749 -67.2362 -31.6625 -17.9958 -20.059 16.648 54.6189 -81.6209 TIMING: 460800 CPU: 1469.33, 0.00307012/step Wall: 1469.33, 0.00307012/step, 0.0334302 hours remaining, 240.699219 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: 460800 4016.6551 20471.7716 14576.4233 252.2046 -203031.3301 2883.9443 113.2248 0.0000 51676.0390 -109041.0674 296.9829 -160717.1063 -108677.1946 297.5098 19.2641 47.7851 765015.1248 -41.3035 -41.1036 PRESSURE: 460840 38.7497 -120.034 -217.772 -75.5665 143.398 4.07636 -173.701 0.299457 -116.338 GPRESSURE: 460840 108.767 -105.025 -227.175 -34.4997 114.634 -57.0134 -31.7375 -61.5724 -85.6315 PRESSAVG: 460840 -92.1345 4.42323 -11.3704 26.8846 126.433 6.24667 51.0951 32.8549 -12.059 GPRESSAVG: 460840 -86.5271 6.02341 -12.1865 27.4488 118.151 7.41036 39.0643 21.2589 -10.7849 TIMING: 460840 CPU: 1469.45, 0.00311067/step Wall: 1469.45, 0.00311067/step, 0.0338372 hours remaining, 240.699219 MB of memory in use. ENERGY: 460840 3952.7306 20536.3147 14507.3951 229.6051 -203287.9921 3088.3456 114.7637 0.0000 51952.7686 -108906.0687 298.5733 -160858.8373 -108533.7165 297.9991 21.9365 45.9228 764043.1395 7.4133 6.9464 PRESSURE: 460880 -225.069 272.471 -11.4838 340.034 158.488 232.688 -55.6753 168.227 386.251 GPRESSURE: 460880 -117.023 62.157 -30.5779 530.06 172.265 229.569 -90.3451 255.621 340.635 PRESSAVG: 460880 74.4108 -25.86 -101.245 34.2099 92.6974 76.3569 -100.95 46.9245 64.6945 GPRESSAVG: 460880 74.7683 -33.7056 -100.201 39.3627 94.5142 68.795 -97.8907 59.3177 62.1592 TIMING: 460880 CPU: 1469.58, 0.00312691/step Wall: 1469.58, 0.00312691/step, 0.0339791 hours remaining, 240.699219 MB of memory in use. ENERGY: 460880 4022.8630 20541.1095 14590.4175 255.0517 -203227.1961 3103.8674 118.9126 0.0000 51666.1845 -108928.7900 296.9263 -160594.9745 -108576.8210 298.3895 106.5568 131.9589 764109.3105 77.2676 77.1472 PRESSURE: 460920 203.973 -72.1203 -36.904 -43.7576 -215.999 132.881 -119.2 25.077 11.9992 GPRESSURE: 460920 168.503 -217.864 -70.9102 -114.104 -154.728 71.3653 -113.511 4.42591 74.6178 PRESSAVG: 460920 -72.7193 -111.592 -11.1251 -59.7938 23.9818 205.35 -80.733 113.968 -11.0643 GPRESSAVG: 460920 -76.7386 -118.503 -13.8625 -61.6942 22.6825 202.145 -83.3488 118.215 -5.85157 TIMING: 460920 CPU: 1469.7, 0.00313981/step Wall: 1469.7, 0.0031398/step, 0.0340843 hours remaining, 240.699219 MB of memory in use. ENERGY: 460920 3897.1841 20458.6515 14624.9883 241.0881 -203011.5559 2841.3519 112.0220 0.0000 51995.1110 -108841.1590 298.8166 -160836.2700 -108476.0947 298.3654 -0.0091 29.4641 764940.7546 -19.9340 -19.9692 PRESSURE: 460960 213.576 -65.5381 255.506 -81.4808 -335.868 46.4479 132.184 -73.6825 -377.662 GPRESSURE: 460960 269.223 -62.6107 128.673 -90.1356 -243.029 21.45 152.662 -108.839 -447.165 PRESSAVG: 460960 79.7386 -72.8679 96.751 -68.343 -35.3157 161.923 -1.29086 45.5106 -43.461 GPRESSAVG: 460960 81.8015 -66.4871 106.99 -73.1993 -31.0467 173.358 -1.27365 45.7498 -49.7155 TIMING: 460960 CPU: 1469.83, 0.003098/step Wall: 1469.83, 0.003098/step, 0.0335961 hours remaining, 240.699219 MB of memory in use. ENERGY: 460960 4041.0960 20361.3611 14661.9553 254.0727 -203039.5683 2817.5873 118.3860 0.0000 52000.3106 -108784.7991 298.8465 -160785.1097 -108417.8051 298.5656 -166.6511 -140.3237 764718.3759 0.3206 0.3465 PRESSURE: 461000 -105.149 0.286149 193.644 -25.6298 -40.0545 -78.2855 22.6874 -148.367 257.592 GPRESSURE: 461000 -34.8292 -31.2489 159.934 -40.4934 -57.7297 -140 95.8682 -190.394 280.719 PRESSAVG: 461000 45.9326 -34.2309 159.154 -57.372 -52.8218 47.9299 0.5409 -41.7596 32.3966 GPRESSAVG: 461000 47.3169 -29.0096 149.627 -55.0258 -57.2878 42.8792 18.1079 -45.054 36.7036 TIMING: 461000 CPU: 1469.96, 0.00320056/step Wall: 1469.96, 0.00320056/step, 0.0346727 hours remaining, 240.699219 MB of memory in use. ENERGY: 461000 3930.4625 20461.4453 14610.2153 231.9884 -203511.8391 3276.6343 117.0364 0.0000 52022.7212 -108861.3356 298.9753 -160884.0568 -108504.6641 298.9120 37.4627 62.7200 764924.9844 8.5025 8.9109 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 461.701 111.145 91.2951 109.908 129.228 30.7339 -35.2003 47.3742 31.1023 GPRESSURE: 461040 425.359 63.0056 41.213 119.659 251.645 50.2216 -59.1079 92.9621 20.7765 PRESSAVG: 461040 -36.3598 79.1909 219.067 64.4192 -57.845 37.3073 62.0528 5.83251 15.3854 GPRESSAVG: 461040 -41.6664 76.5793 213.404 64.3588 -51.4056 32.736 58.6432 -1.11562 14.1752 TIMING: 461040 CPU: 1470.14, 0.00456858/step Wall: 1470.14, 0.00456859/step, 0.0494422 hours remaining, 240.699219 MB of memory in use. ENERGY: 461040 3918.6737 20378.9666 14485.1490 254.5862 -203518.1583 3435.9147 118.3908 0.0000 51998.7733 -108927.7041 298.8377 -160926.4773 -108556.5841 299.1577 207.3437 232.5934 764103.5863 -26.2731 -26.2989 PRESSURE: 461080 -41.5943 -185.879 56.4775 -126.815 -28.915 218.313 -36.6855 296.771 -22.0848 GPRESSURE: 461080 -28.9845 -205.855 28.7825 -102.113 -43.7699 263.04 91.5923 227.538 43.957 PRESSAVG: 461080 -27.3096 -39.2931 50.1319 -6.69975 -54.6207 6.88049 -47.1615 50.1065 -28.3999 GPRESSAVG: 461080 -18.7646 -37.2529 54.0416 -1.49867 -64.378 15.6527 -56.4369 53.5888 -27.386 TIMING: 461080 CPU: 1470.26, 0.00311669/step Wall: 1470.26, 0.00311669/step, 0.0336949 hours remaining, 240.699219 MB of memory in use. ENERGY: 461080 3988.6382 20320.4228 14655.8525 250.1972 -203337.3483 3053.6095 115.1026 0.0000 52020.7522 -108932.7733 298.9640 -160953.5255 -108564.1781 298.8003 -30.8647 -9.5991 765198.4031 -36.7767 -36.8429 PRESSURE: 461120 -541.445 -64.3552 123.52 -26.2287 -71.2896 -242.246 152.336 -130.371 465.528 GPRESSURE: 461120 -412.914 -40.6487 42.3061 -18.0239 -76.8316 -197.509 114.485 -143.273 440.361 PRESSAVG: 461120 -134.039 -52.8138 -28.7706 -5.20287 -27.9663 -45.5559 -63.0017 51.7453 1.93791 GPRESSAVG: 461120 -137.492 -59.8366 -23.5548 -14.7515 -23.6922 -42.7256 -61.7906 62.4418 2.18263 TIMING: 461120 CPU: 1470.39, 0.00310576/step Wall: 1470.39, 0.00310576/step, 0.0335422 hours remaining, 240.699219 MB of memory in use. ENERGY: 461120 4016.6747 20458.1912 14590.7019 240.6284 -203276.9688 3035.7178 111.5126 0.0000 51930.9641 -108892.5780 298.4480 -160823.5421 -108530.3759 298.6737 -49.0689 -16.4615 765695.1437 -53.3559 -53.0006 PRESSURE: 461160 -341.536 18.3079 -211.012 -7.99808 -506.071 156.639 -110.217 202.741 -583.933 GPRESSURE: 461160 -343.62 -16.2634 -128.436 -52.7064 -462.761 180.818 -97.2303 124.918 -555.771 PRESSAVG: 461160 -109.08 -24.9266 -152.727 -13.4773 83.295 -30.6843 -80.2394 71.7094 11.3206 GPRESSAVG: 461160 -116.876 -11.4923 -153.313 -18.1759 94.1724 -34.4684 -72.805 66.0173 8.83034 TIMING: 461160 CPU: 1470.51, 0.00312862/step Wall: 1470.51, 0.00312862/step, 0.0337544 hours remaining, 240.699219 MB of memory in use. ENERGY: 461160 4032.9411 20410.6354 14532.8783 257.3163 -202957.6383 2598.8020 107.2692 0.0000 52010.7004 -109007.0956 298.9062 -161017.7959 -108636.4866 298.2049 -477.1799 -454.0508 766693.6184 -4.8214 -4.6245 PRESSURE: 461200 -140.003 66.4283 -211.7 -5.40029 -203.447 -133.886 -186.726 -196.461 123.229 GPRESSURE: 461200 -65.8115 32.3486 -204.039 67.3956 -194.082 -37.8964 -177.227 -182.137 112.412 PRESSAVG: 461200 21.3512 47.4117 -112.132 -5.84138 8.68925 71.7745 -41.1064 54.3562 -17.528 GPRESSAVG: 461200 30.9641 35.6834 -122.543 8.81128 -0.801307 59.8311 -44.0431 50.2981 -17.0317 TIMING: 461200 CPU: 1470.64, 0.00308083/step Wall: 1470.64, 0.00308084/step, 0.0332046 hours remaining, 240.699219 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: 461200 3938.5800 20372.1138 14505.7084 239.5916 -203099.7595 2956.1697 106.0988 0.0000 51905.0566 -109076.4405 298.2991 -160981.4972 -108715.5958 297.8227 -73.4069 -49.1605 765638.0240 4.1708 4.3770 PRESSURE: 461240 -150.919 -93.703 3.35541 -165.705 111.433 261.585 -112.295 214.907 -197.798 GPRESSURE: 461240 -109.801 -16.1543 -43.9955 -265.417 143.016 282.278 -33.0938 65.6593 -171.476 PRESSAVG: 461240 -81.6578 -82.0245 -103.762 -159.693 141.763 31.5749 -152.754 -30.6534 32.4932 GPRESSAVG: 461240 -80.3876 -66.831 -93.536 -166.213 144.557 41.4453 -155.743 -26.7528 30.43 TIMING: 461240 CPU: 1470.76, 0.00309017/step Wall: 1470.76, 0.00309017/step, 0.0332708 hours remaining, 240.699219 MB of memory in use. ENERGY: 461240 4024.8112 20345.0423 14540.1065 239.9126 -203184.6438 2889.2973 113.4993 0.0000 51951.6304 -109080.3442 298.5667 -161031.9746 -108716.6686 297.9539 -79.0946 -46.0872 763950.2494 30.8661 31.5333 PRESSURE: 461280 -135.131 0.602511 302.389 -90.0901 109.544 -88.985 157.887 -120.058 74.5606 GPRESSURE: 461280 -87.6881 37.8286 317.131 -109.059 86.6541 -17.7374 39.242 -156.171 133.471 PRESSAVG: 461280 33.2191 -86.2099 90.1388 -166.246 -86.7312 96.4494 -50.3103 64.8502 -54.2245 GPRESSAVG: 461280 25.8912 -93.8151 82.1719 -180.594 -81.9143 96.9938 -49.8426 65.9879 -52.7815 TIMING: 461280 CPU: 1470.88, 0.00307858/step Wall: 1470.88, 0.00307858/step, 0.0331118 hours remaining, 240.699219 MB of memory in use. ENERGY: 461280 3988.0954 20396.0422 14496.3581 252.0580 -202948.4036 2860.9052 117.4470 0.0000 51607.2385 -109230.2592 296.5875 -160837.4976 -108876.7105 297.5724 16.3246 44.1457 763891.8840 -35.9122 -36.2682 PRESSURE: 461320 48.1248 -166.829 61.2783 -210.207 -32.3668 95.1275 -37.7281 62.4885 -252.415 GPRESSURE: 461320 40.8858 -150.967 -73.2465 -211.044 22.1899 171.073 -37.8157 -38.2228 -228.899 PRESSAVG: 461320 -78.6311 44.7086 66.9224 -24.0647 -45.0322 77.7735 -56.0985 43.9806 29.1142 GPRESSAVG: 461320 -71.0499 35.0029 73.0175 -3.39592 -51.866 77.2609 -57.3895 46.2245 29.3078 TIMING: 461320 CPU: 1471.01, 0.0031311/step Wall: 1471.01, 0.0031311/step, 0.0336419 hours remaining, 240.699219 MB of memory in use. ENERGY: 461320 3977.3294 20350.7818 14532.2909 265.1086 -202895.9925 2853.0398 116.1708 0.0000 51527.4278 -109273.8435 296.1288 -160801.2712 -108907.7021 296.8568 -78.8856 -55.2743 764437.0864 -31.5163 -31.2027 PRESSURE: 461360 112.107 47.1783 -60.6385 69.7148 295.78 13.7423 -96.6616 -60.3298 -62.9416 GPRESSURE: 461360 189.129 -29.1841 -147.651 2.86357 323.481 9.24141 -90.8814 -52.9118 -95.4582 PRESSAVG: 461360 -80.6609 28.36 25.5858 12.6355 -48.0132 7.69899 -47.8545 -47.4972 -54.5926 GPRESSAVG: 461360 -82.6246 27.6694 23.6569 3.7536 -42.6759 9.59235 -43.9224 -49.9664 -56.1335 TIMING: 461360 CPU: 1471.13, 0.00309833/step Wall: 1471.13, 0.00309833/step, 0.0332554 hours remaining, 240.699219 MB of memory in use. ENERGY: 461360 3990.5525 20454.3635 14483.5292 232.4213 -203360.2468 2982.2814 110.7429 0.0000 51932.0043 -109174.3517 298.4539 -161106.3561 -108812.5430 297.1321 114.9817 139.0506 763473.3815 -61.0889 -60.4780 PRESSURE: 461400 186.183 -229.093 -96.5488 -156.744 109.637 90.6525 -58.9186 2.79897 251.351 GPRESSURE: 461400 248.265 -123.43 -57.4894 -102.719 131.374 69.7778 -26.9008 -127.643 253.893 PRESSAVG: 461400 -27.9326 -60.8346 -121.893 -2.7412 8.28996 114.117 -120.65 26.343 27.2969 GPRESSAVG: 461400 -24.3197 -53.2155 -118.019 1.51396 2.99724 116.11 -116.284 22.0434 28.1956 TIMING: 461400 CPU: 1471.26, 0.00312452/step Wall: 1471.26, 0.00312452/step, 0.0335018 hours remaining, 240.699219 MB of memory in use. ENERGY: 461400 4017.1372 20535.2678 14578.3735 260.2580 -203480.9973 3199.9926 113.9042 0.0000 51740.3062 -109035.7579 297.3523 -160776.0641 -108687.5946 297.9472 182.3902 211.1772 763640.8971 2.5514 2.2911 PRESSURE: 461440 -259.962 226.335 89.4688 335.808 -229.545 -156.833 122.47 -237.168 -168.936 GPRESSURE: 461440 -275.535 118.219 70.7414 252.402 -144.172 -147.587 7.32344 -220.239 -166.165 PRESSAVG: 461440 14.7748 -132.631 -38.8405 -37.1188 19.8658 51.6884 2.60784 -32.5046 -10.9089 GPRESSAVG: 461440 3.57129 -131.605 -43.496 -37.2053 29.1961 52.3747 -6.43659 -32.2785 -8.57878 TIMING: 461440 CPU: 1471.38, 0.00309725/step Wall: 1471.38, 0.00309725/step, 0.033175 hours remaining, 240.699219 MB of memory in use. ENERGY: 461440 3978.7283 20434.4415 14543.4903 252.9897 -203100.3447 2872.3326 113.9868 0.0000 51919.7707 -108984.6048 298.3836 -160904.3755 -108619.6704 298.6085 -219.4810 -195.2907 764028.8712 7.9106 8.0629 PRESSURE: 461480 -261.007 -188.991 9.75682 -103.953 -399.335 -40.5035 10.7013 -113.741 -81.0008 GPRESSURE: 461480 -186.804 -81.7789 9.6752 -23.1198 -331.185 -59.7501 -50.1513 -136.793 -147.839 PRESSAVG: 461480 -69.6624 -46.743 15.8792 56.5125 -121.415 50.5532 43.762 -24.9634 -6.27087 GPRESSAVG: 461480 -57.7397 -40.2929 24.4569 53.7293 -132.039 47.8711 37.0952 -26.4797 -8.17227 TIMING: 461480 CPU: 1471.5, 0.00311827/step Wall: 1471.5, 0.00311827/step, 0.0333654 hours remaining, 240.699219 MB of memory in use. ENERGY: 461480 3975.7515 20303.2213 14505.4713 253.3736 -202887.1171 2872.9652 99.0258 0.0000 51781.0855 -109096.2229 297.5866 -160877.3084 -108735.6740 297.7733 -247.1142 -221.9429 766068.3179 -65.7826 -65.9838 PRESSURE: 461520 -257.8 -108.002 -182.546 -72.0378 41.0254 -36.9713 -232.642 -66.1516 -272.79 GPRESSURE: 461520 -250.236 -54.877 -242.98 -186.776 8.58582 4.14865 -298.93 -149.731 -190.945 PRESSAVG: 461520 -45.1582 -152.893 -78.747 -92.9577 41.2437 12.1456 -109.351 -41.1574 9.25991 GPRESSAVG: 461520 -53.8753 -162.153 -80.3217 -92.7088 49.6378 11.7813 -106.654 -43.2467 8.68327 TIMING: 461520 CPU: 1471.63, 0.00306299/step Wall: 1471.63, 0.00306299/step, 0.0327399 hours remaining, 240.699219 MB of memory in use. ENERGY: 461520 4012.8794 20520.1087 14414.9291 238.3393 -203226.9887 2950.6302 106.2373 0.0000 51986.6295 -108997.2353 298.7679 -160983.8648 -108643.8281 297.8636 -163.1880 -144.1982 765091.1226 1.7818 1.4819 PRESSURE: 461560 -171.147 144.753 -30.8175 108.551 -36.1275 77.3772 -71.8392 94.6686 79.089 GPRESSURE: 461560 -54.7838 284.545 -49.0517 38.4263 -83.901 60.177 -122.93 111.442 79.1307 PRESSAVG: 461560 -147.594 -52.5886 61.5991 -49.5388 73.8078 -7.21322 14.2177 -6.64555 -9.47286 GPRESSAVG: 461560 -146.515 -59.3029 56.3946 -48.2537 68.1208 -12.5896 17.9342 7.32818 -5.80068 TIMING: 461560 CPU: 1471.75, 0.00307871/step Wall: 1471.75, 0.00307871/step, 0.0328738 hours remaining, 240.699219 MB of memory in use. ENERGY: 461560 3907.2888 20452.8325 14445.6565 239.1334 -202754.4921 2769.7429 107.1792 0.0000 51820.8111 -109011.8477 297.8149 -160832.6588 -108647.4649 298.4909 -42.7283 -19.8514 766024.6143 -27.7531 -28.0649 PRESSURE: 461600 103.193 42.8953 51.7296 -19.2309 112.862 -83.753 -8.6182 -28.9237 128.579 GPRESSURE: 461600 107.904 96.9023 116.908 -106.296 221.69 -62.7208 -38.4552 -91.1702 83.0222 PRESSAVG: 461600 29.6804 -42.493 -31.6206 -99.8347 87.5718 -24.5727 -82.5177 18.7257 -71.4841 GPRESSAVG: 461600 27.9137 -35.1881 -32.1497 -102.827 91.1214 -20.0233 -75.1246 17.1187 -71.0449 TIMING: 461600 CPU: 1471.88, 0.00312235/step Wall: 1471.88, 0.00312236/step, 0.0333051 hours remaining, 240.699219 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: 461600 3984.3142 20465.1596 14531.9380 267.1157 -203322.3401 3118.0235 112.5397 0.0000 51865.4101 -108977.8393 298.0712 -160843.2494 -108619.3408 298.4825 114.8779 137.5388 765278.4925 15.2560 15.9967 PRESSURE: 461640 -94.4276 135.214 -196.056 62.25 -298.579 -113.803 -229.193 -106.452 -176.21 GPRESSURE: 461640 -102.459 147.306 -240.017 37.6655 -236.71 -83.231 -206.438 -203.27 -170.491 PRESSAVG: 461640 -34.4342 -16.9076 -0.719076 -82.9786 -10.1149 -54.4319 -56.4977 -17.7957 -3.68718 GPRESSAVG: 461640 -34.071 -7.03831 1.5974 -84.7159 -9.46332 -52.1166 -63.3236 -30.4912 -4.76912 TIMING: 461640 CPU: 1472, 0.00309031/step Wall: 1472, 0.00309031/step, 0.032929 hours remaining, 240.699219 MB of memory in use. ENERGY: 461640 3985.6286 20551.8476 14551.9791 253.5448 -203268.2408 2900.0235 110.1403 0.0000 51882.8659 -109032.2109 298.1715 -160915.0769 -108668.6563 298.2486 -189.7390 -169.8868 766269.8431 -16.0788 -16.1012 PRESSURE: 461680 -89.7952 3.8631 -29.2049 -25.8281 -481.632 -124.779 -55.9988 -159.666 78.8728 GPRESSURE: 461680 -42.4072 52.0358 -106.089 -54.0215 -347.05 -52.4706 -55.7062 -104.89 1.89511 PRESSAVG: 461680 -37.3857 -1.6934 -105.118 -50.8856 22.2699 -89.3008 -132.998 -106.278 19.6424 GPRESSAVG: 461680 -36.4042 -11.0855 -107.812 -50.9212 19.7312 -91.1168 -138.66 -95.2293 22.351 TIMING: 461680 CPU: 1472.12, 0.00309958/step Wall: 1472.12, 0.00309958/step, 0.0329933 hours remaining, 240.699219 MB of memory in use. ENERGY: 461680 3936.5841 20499.4776 14526.5183 250.7857 -203351.2678 3108.0267 100.3181 0.0000 51964.3516 -108965.2057 298.6398 -160929.5573 -108603.9153 298.2519 -164.1848 -129.1873 764907.6904 1.5089 1.8926 PRESSURE: 461720 103.821 71.1488 -46.1032 95.4047 175.022 25.4838 -73.6447 -12.7505 -91.8507 GPRESSURE: 461720 78.3845 63.6768 -61.9049 81.3482 103.056 85.0528 -105.212 -9.82126 58.2478 PRESSAVG: 461720 117.934 -68.4765 -30.6524 -68.3919 -18.4492 0.0888305 -55.8262 -51.8161 61.9218 GPRESSAVG: 461720 121.287 -67.7848 -32.7111 -66.2212 -22.7477 -3.5016 -32.6253 -50.456 64.9529 TIMING: 461720 CPU: 1472.25, 0.00311291/step Wall: 1472.25, 0.00311291/step, 0.0331006 hours remaining, 240.699219 MB of memory in use. ENERGY: 461720 4024.2929 20638.2172 14549.1932 246.0038 -203369.0170 3051.9951 116.8839 0.0000 51837.7052 -108904.7257 297.9120 -160742.4309 -108552.8477 298.3208 62.3308 79.8962 764176.3141 53.8022 54.4973 PRESSURE: 461760 -241.841 33.0681 -161.605 79.7799 -119.861 96.0653 -121.81 55.9291 -272.067 GPRESSURE: 461760 -258.769 79.9076 -119.767 98.1264 -49.4266 47.3717 -92.2528 -65.3152 -233.801 PRESSAVG: 461760 -21.5363 -3.35711 -45.8986 34.1692 -61.5956 30.251 -40.9477 -10.8567 -24.5232 GPRESSAVG: 461760 -24.247 -3.70359 -49.5169 35.8797 -60.3607 28.1158 -64.1534 -21.2842 -24.0464 TIMING: 461760 CPU: 1472.37, 0.00310313/step Wall: 1472.37, 0.00310313/step, 0.0329622 hours remaining, 240.699219 MB of memory in use. ENERGY: 461760 3918.1105 20475.6066 14473.1715 246.4292 -203004.8795 2853.0738 116.4907 0.0000 52106.7000 -108815.2972 299.4579 -160921.9972 -108451.2817 298.4433 -211.2561 -180.6655 765426.0690 -35.8850 -36.2180 PRESSURE: 461800 -106.033 -9.74478 -86.9625 50.8296 -134.107 -72.4662 7.52218 -111.775 87.0003 GPRESSURE: 461800 -97.3239 18.7777 47.904 -63.6067 -52.2237 -25.2907 -61.4438 -128.639 71.6047 PRESSAVG: 461800 9.30173 -84.047 -136.133 -35.4394 47.5482 80.1703 -57.7751 50.8954 -26.3414 GPRESSAVG: 461800 10.1878 -78.3427 -119.265 -43.3911 53.3923 93.7443 -51.5488 47.9609 -33.3179 TIMING: 461800 CPU: 1472.5, 0.00312303/step Wall: 1472.5, 0.00312303/step, 0.0331388 hours remaining, 240.699219 MB of memory in use. ENERGY: 461800 3935.6627 20461.0017 14533.1996 245.3622 -203139.3057 2865.0384 115.6321 0.0000 52150.9421 -108832.4669 299.7122 -160983.4090 -108471.4488 299.3136 -51.0466 -25.9810 764967.3079 10.1695 10.0874 PRESSURE: 461840 -235.03 -173.233 -124.688 -118.249 64.1841 -14.0105 11.956 -7.10553 -23.6759 GPRESSURE: 461840 -116.714 -219.856 -174.088 -98.2363 -24.0715 -44.4158 20.3296 -94.4424 42.4637 PRESSAVG: 461840 26.6595 -122.369 -76.7965 -59.8423 -3.61042 78.3429 41.1183 55.2712 4.13749 GPRESSAVG: 461840 29.8967 -122.713 -95.6847 -50.6239 -7.80357 72.4899 35.8524 54.2385 4.27102 TIMING: 461840 CPU: 1472.62, 0.00313758/step Wall: 1472.62, 0.00313758/step, 0.0332583 hours remaining, 240.699219 MB of memory in use. ENERGY: 461840 3988.2793 20487.2847 14554.6136 252.0416 -203071.0723 2819.7999 107.7997 0.0000 51996.8873 -108864.3662 298.8268 -160861.2534 -108494.2920 299.0183 -64.8408 -32.7738 764117.8551 9.0622 8.7881 PRESSURE: 461880 -5.23052 -36.9715 -179.233 -2.1298 6.36353 -30.3641 -95.3236 72.0934 -13.8278 GPRESSURE: 461880 34.5018 -73.1242 -41.7967 -21.2125 30.8689 -57.7195 113.654 45.5015 -6.21366 PRESSAVG: 461880 -23.7508 -52.5315 -157.374 -6.34639 47.5601 -67.2517 -51.064 -10.9094 -6.70227 GPRESSAVG: 461880 -23.6285 -54.6197 -145.855 -3.11218 48.5668 -69.2578 -31.0638 -8.08311 -8.13833 TIMING: 461880 CPU: 1472.75, 0.003113/step Wall: 1472.75, 0.003113/step, 0.0329632 hours remaining, 240.699219 MB of memory in use. ENERGY: 461880 3984.4000 20479.2048 14571.1761 247.1053 -203636.5306 3185.5528 108.8594 0.0000 52238.1853 -108822.0470 300.2136 -161060.2323 -108457.7168 299.2467 -4.2316 19.7190 763716.2177 5.7024 5.6000 PRESSURE: 461920 -69.8412 -16.4898 163.485 -7.17154 25.8401 -207.644 183.394 -236.922 281.524 GPRESSURE: 461920 -47.78 -165.978 127.525 37.7229 45.3364 -224.979 88.4681 -79.7678 315.934 PRESSAVG: 461920 -72.2752 -53.2227 -45.2742 -30.6087 -63.3531 -2.2986 10.1711 42.4045 -5.80302 GPRESSAVG: 461920 -77.5278 -53.6621 -55.7609 -32.3575 -62.8042 -1.76293 -6.09375 47.7841 -1.72336 TIMING: 461920 CPU: 1472.87, 0.0031295/step Wall: 1472.87, 0.0031295/step, 0.0331031 hours remaining, 240.699219 MB of memory in use. ENERGY: 461920 3919.1654 20471.9804 14514.5956 238.3559 -202850.0675 2731.1365 113.4218 0.0000 52004.5212 -108856.8907 298.8707 -160861.4119 -108492.5860 298.7749 79.1742 104.4969 766189.5526 -47.1438 -47.3518 PRESSURE: 461960 193.212 246.688 -147.93 247.496 -343.4 96.3278 -222.254 -10.6815 29.0226 GPRESSURE: 461960 240.494 259.012 -145.317 116.883 -307.053 108.103 -176.524 -33.4677 28.5196 PRESSAVG: 461960 -19.9525 -53.1987 -25.0583 -54.7208 -2.78937 44.0191 -57.1655 -18.0577 4.89456 GPRESSAVG: 461960 -20.5851 -52.949 -14.779 -56.7369 -1.83531 49.5765 -53.9951 -20.9947 6.2671 TIMING: 461960 CPU: 1473, 0.00310122/step Wall: 1473, 0.00310122/step, 0.0327695 hours remaining, 240.699219 MB of memory in use. ENERGY: 461960 4002.0527 20528.1548 14557.8578 246.1829 -202891.2424 2753.7272 121.0306 0.0000 51808.2924 -108873.9440 297.7430 -160682.2364 -108516.4063 298.2958 -40.3884 -12.6799 766423.5817 -5.9491 -5.3844 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: 462000 -48.4927 -10.9314 75.6658 -42.2292 -36.6948 100.133 -22.8757 -5.05836 139.853 GPRESSURE: 462000 -31.453 75.0561 -9.20692 -35.0109 35.3428 81.0783 -28.7732 17.4147 114.789 PRESSAVG: 462000 -2.91571 41.7646 51.2628 36.1464 39.143 107.617 -41.9916 -3.6358 22.6605 GPRESSAVG: 462000 6.36733 41.056 45.0795 38.3637 35.6324 102.337 -39.53 -8.96633 15.1748 TIMING: 462000 CPU: 1473.15, 0.00375336/step Wall: 1473.15, 0.00375336/step, 0.0396188 hours remaining, 240.699219 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: 462000 3984.5332 20615.2933 14545.8160 264.8508 -203463.2062 3053.1881 114.9315 0.0000 51894.3674 -108990.2259 298.2376 -160884.5933 -108635.6485 298.3450 18.2218 39.5597 764052.4229 19.6292 19.0582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 462000 PRESSURE: 462040 -290.447 -172.411 140.719 -172.012 -387.219 58.7879 4.46329 -19.0646 -97.5079 GPRESSURE: 462040 -272.89 -183.35 79.8349 -206.653 -387.085 -14.9958 58.1464 -21.389 -23.7293 PRESSAVG: 462040 6.23527 -61.7816 -54.7461 -82.7827 -8.51886 5.1687 -171.117 -88.1309 -55.3835 GPRESSAVG: 462040 -2.31928 -56.0209 -51.9358 -85.7928 -4.45746 -3.07246 -173.701 -84.8055 -50.0066 TIMING: 462040 CPU: 1473.27, 0.00321822/step Wall: 1473.27, 0.00321822/step, 0.0339344 hours remaining, 240.699219 MB of memory in use. ENERGY: 462040 3987.6097 20584.7418 14481.7536 235.3769 -203133.5099 2880.9870 107.0848 0.0000 51880.2155 -108975.7407 298.1563 -160855.9561 -108619.6872 298.8841 -258.3914 -227.9015 765738.2045 -19.2224 -18.9278 PRESSURE: 462080 -208.245 -19.838 288.018 -38.4356 -22.3806 -40.0457 143.361 -84.0301 -271.691 GPRESSURE: 462080 -198.381 -16.5909 288.729 38.8895 2.11119 -56.6803 209.264 -120.818 -245.456 PRESSAVG: 462080 24.8376 -31.1477 141.948 -32.944 -39.688 42.6067 0.998741 -18.9935 -18.5607 GPRESSAVG: 462080 26.3875 -34.6381 139.253 -33.6004 -41.0733 49.3323 1.75122 -16.6124 -19.1176 TIMING: 462080 CPU: 1473.4, 0.00309608/step Wall: 1473.4, 0.00309608/step, 0.0326121 hours remaining, 240.699219 MB of memory in use. ENERGY: 462080 4020.3657 20699.6891 14556.4470 234.9359 -203300.7037 2826.0335 113.2372 0.0000 51891.0882 -108958.9070 298.2188 -160849.9952 -108605.8213 298.3870 -167.4389 -147.2417 765222.5446 -11.1370 -11.2678 PRESSURE: 462120 -135.463 23.8137 144.772 16.0132 -75.9024 -53.0975 92.0512 -67.1876 -280.136 GPRESSURE: 462120 -112.847 214.998 88.7723 47.6894 -25.661 16.6103 118.451 51.5176 -265.126 PRESSAVG: 462120 -75.8844 -1.33114 101.444 -21.5606 83.0187 29.7881 -2.18981 -1.09471 94.6895 GPRESSAVG: 462120 -74.7534 -10.3225 109.126 -8.20451 84.3821 32.2541 -2.87988 6.31965 92.3853 TIMING: 462120 CPU: 1473.52, 0.00309345/step Wall: 1473.52, 0.00309345/step, 0.03255 hours remaining, 240.699219 MB of memory in use. ENERGY: 462120 4072.5412 20662.5435 14546.6711 242.9631 -203619.1467 3264.8005 119.7992 0.0000 51855.6940 -108854.1341 298.0154 -160709.8281 -108491.5652 298.3542 -163.8337 -134.5446 764342.7639 33.9413 34.0046 PRESSURE: 462160 -46.8395 17.5347 170.544 15.6451 44.2819 -255.64 123.416 -207.764 -56.4909 GPRESSURE: 462160 9.51397 -117.913 251.724 13.7489 13.3965 -234.801 36.1331 -229.586 0.0361189 PRESSAVG: 462160 -75.8124 66.3282 98.6265 61.7447 170.034 -38.6405 54.1395 -24.64 4.1255 GPRESSAVG: 462160 -79.479 70.5656 100.456 56.531 173.287 -37.1087 51.2504 -40.3024 5.13359 TIMING: 462160 CPU: 1473.65, 0.00310138/step Wall: 1473.65, 0.00310138/step, 0.0325989 hours remaining, 240.699219 MB of memory in use. ENERGY: 462160 3993.2899 20601.9404 14532.6873 248.4344 -203645.2579 3243.7444 115.9613 0.0000 52037.3009 -108871.8993 299.0591 -160909.2003 -108516.2892 299.1757 -19.6828 7.6489 764529.4732 32.7825 32.9806 PRESSURE: 462200 -132.904 -39.5259 -12.1076 -50.2048 276.58 -171.155 -19.7522 -78.6715 245.292 GPRESSURE: 462200 -66.0785 -61.7116 -53.3455 72.0204 177.324 -143.766 -13.0224 -116.179 361.322 PRESSAVG: 462200 -106.932 -6.91271 19.8693 -14.7485 73.6323 -170.217 -9.37502 -96.3653 -43.0355 GPRESSAVG: 462200 -97.3489 -11.788 13.3566 -16.6951 61.835 -168.144 -8.7253 -83.9965 -40.8675 TIMING: 462200 CPU: 1473.77, 0.00310043/step Wall: 1473.77, 0.00310043/step, 0.0325545 hours remaining, 240.699219 MB of memory in use. ENERGY: 462200 4013.4874 20546.4244 14536.1295 266.6841 -203621.2966 3320.1501 109.4167 0.0000 52076.8604 -108752.1441 299.2864 -160829.0045 -108390.6095 299.3107 129.6562 157.5225 765066.6197 -25.4450 -25.4605 PRESSURE: 462240 -27.2626 -52.5046 -51.1765 -31.8289 -31.1195 62.5581 -81.094 137.068 -8.80717 GPRESSURE: 462240 -30.4406 -8.87185 -20.5913 -196.922 56.7226 -60.7273 112.809 187.219 -25.9646 PRESSAVG: 462240 -123.359 -1.64313 -65.7968 -0.165785 152.803 -17.6129 -75.3409 71.2213 32.9924 GPRESSAVG: 462240 -126.554 9.90364 -64.6605 -4.39536 162.99 -25.3634 -69.2867 65.2654 25.8047 TIMING: 462240 CPU: 1473.9, 0.00314262/step Wall: 1473.9, 0.00314263/step, 0.0329626 hours remaining, 240.699219 MB of memory in use. ENERGY: 462240 4033.8090 20546.5588 14482.7797 246.0678 -203394.6067 3099.2786 116.9771 0.0000 52015.6796 -108853.4559 298.9348 -160869.1355 -108482.1932 299.2578 -22.3964 0.1058 764615.3746 20.8121 20.7468 PRESSURE: 462280 62.0724 198.091 -25.4065 233.315 323.416 -321.019 -35.4041 -296.267 -143.202 GPRESSURE: 462280 144.474 171.625 -31.9675 153.33 231.159 -257.952 -34.2892 -195.665 -57.9574 PRESSAVG: 462280 -67.6171 -52.2992 9.91364 -17.3591 61.1002 -141.097 -15.0128 -97.5017 -5.16707 GPRESSAVG: 462280 -74.2491 -50.1761 3.46992 -17.8878 59.5725 -138.781 -14.8575 -91.394 2.02498 TIMING: 462280 CPU: 1474.02, 0.00312405/step Wall: 1474.02, 0.00312405/step, 0.0327331 hours remaining, 240.699219 MB of memory in use. ENERGY: 462280 3990.3625 20446.9236 14512.6226 245.5089 -203399.6489 3050.7758 113.1114 0.0000 52179.4861 -108860.8580 299.8762 -161040.3441 -108496.1033 299.1679 80.7621 105.8919 764804.7741 -3.8946 -4.2172 PRESSURE: 462320 -122.706 -274.632 151.53 -251.187 -381.417 158.488 138.19 174.133 -212.726 GPRESSURE: 462320 -147.42 -245.266 130.39 -155.771 -324.214 149.696 224.426 41.0159 -177.377 PRESSAVG: 462320 -77.0882 -128.041 57.0461 -99.3884 33.5818 -38.0349 51.6454 -28.652 -22.4002 GPRESSAVG: 462320 -73.4724 -122.827 66.4174 -100.809 31.1316 -43.717 42.5045 -33.1306 -22.2237 TIMING: 462320 CPU: 1474.15, 0.00313781/step Wall: 1474.15, 0.00313781/step, 0.0328424 hours remaining, 240.699219 MB of memory in use. ENERGY: 462320 4087.5239 20566.9405 14439.4465 245.5887 -203179.1584 2849.8366 106.7510 0.0000 52056.3910 -108826.6803 299.1688 -160883.0712 -108466.3601 299.0690 -238.9500 -216.3370 765790.9554 -21.9689 -21.5215 PRESSURE: 462360 -66.8975 29.9925 125.821 36.8975 -86.5358 -308.58 68.3656 -238.711 269.152 GPRESSURE: 462360 32.6904 0.77738 220.886 -14.2363 -49.3826 -201.248 -22.3907 -315.996 227.165 PRESSAVG: 462360 -109.19 -51.9692 69.0784 -33.9778 14.2679 -108.751 27.8822 -63.3352 40.9837 GPRESSAVG: 462360 -103.151 -69.683 71.0242 -33.1584 10.226 -96.0446 19.2993 -66.0823 38.2592 TIMING: 462360 CPU: 1474.27, 0.00311495/step Wall: 1474.27, 0.00311495/step, 0.0325685 hours remaining, 240.699219 MB of memory in use. ENERGY: 462360 3996.5862 20446.8982 14534.8156 252.6018 -203255.9496 2966.4644 112.9778 0.0000 51983.7515 -108961.8541 298.7513 -160945.6056 -108596.5167 298.8770 38.5727 70.1577 765889.7175 -17.9793 -18.2219 PRESSURE: 462400 -285.226 -152.31 61.8431 -157.977 -59.4661 18.9085 28.1876 19.0171 52.3833 GPRESSURE: 462400 -258.576 -153.548 28.4728 -111.728 -38.4528 -14.7364 106.037 -75.2778 90.1222 PRESSAVG: 462400 -13.5466 -16.6299 50.5269 -16.6316 -34.3008 -181.679 -0.273679 -139.477 -99.2885 GPRESSAVG: 462400 -18.9654 -11.1121 47.1142 -8.64609 -27.6877 -186.105 18.2857 -139.444 -99.8245 TIMING: 462400 CPU: 1474.39, 0.00309651/step Wall: 1474.39, 0.00309651/step, 0.0323413 hours remaining, 240.699219 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: 462400 3952.3597 20613.1340 14494.5839 248.9892 -203307.4374 2942.1380 112.3016 0.0000 52067.2739 -108876.6571 299.2313 -160943.9311 -108533.8009 298.6551 -97.4362 -68.9689 765099.9590 -49.0453 -48.8259 PRESSURE: 462440 -34.0428 -135.788 70.4824 -149.176 -86.2019 -96.3909 54.645 -115.671 172.527 GPRESSURE: 462440 -14.8252 -120.608 179.423 -106.623 -58.4738 -56.6463 33.1054 65.8151 206.55 PRESSAVG: 462440 -59.812 -132.513 64.4164 -139.963 104.587 10.742 36.7204 -1.71021 49.625 GPRESSAVG: 462440 -57.7642 -134.578 58.7064 -144.585 102.547 0.469301 32.6997 10.7127 49.9922 TIMING: 462440 CPU: 1474.52, 0.00313235/step Wall: 1474.52, 0.00313235/step, 0.0326809 hours remaining, 240.699219 MB of memory in use. ENERGY: 462440 3973.6370 20453.5592 14527.1650 237.5852 -203361.9539 3074.4371 113.0111 0.0000 52158.2504 -108824.3089 299.7542 -160982.5593 -108457.8386 299.1239 17.4275 44.4170 765042.8413 31.4667 31.5916 PRESSURE: 462480 -160.884 17.7307 -65.7682 -10.4506 -106.021 178.68 -10.8964 184.465 -45.2024 GPRESSURE: 462480 -179.773 -32.5428 -92.7246 -80.3276 -11.6834 139.818 -8.70616 191.191 -47.5005 PRESSAVG: 462480 -82.0196 4.73041 -37.0689 -18.7375 58.9228 30.4711 -12.6472 35.3977 5.11099 GPRESSAVG: 462480 -84.7582 11.5336 -37.5724 -27.3038 57.9075 31.6533 -9.52482 33.1406 8.58015 TIMING: 462480 CPU: 1474.65, 0.00313801/step Wall: 1474.65, 0.00313801/step, 0.032705 hours remaining, 240.699219 MB of memory in use. ENERGY: 462480 3976.0332 20654.6741 14532.6756 245.7033 -203490.8275 3212.6270 107.2029 0.0000 51984.1232 -108777.7882 298.7535 -160761.9114 -108414.1180 299.0569 -104.0358 -79.6522 765219.5048 -5.9953 -6.0902 PRESSURE: 462520 64.8594 -73.8767 -69.8907 -83.1824 -151.918 8.10972 24.3176 16.5636 -248.919 GPRESSURE: 462520 55.0024 68.5798 -159.057 -159.891 -82.7746 102.534 68.0697 -29.0437 -229.554 PRESSAVG: 462520 22.7723 -73.7145 -103.508 -90.5601 -10.1091 -81.6752 -22.049 -70.6607 38.1168 GPRESSAVG: 462520 25.3927 -71.8362 -104.998 -81.7417 -11.1476 -78.0484 -17.366 -73.3373 36.537 TIMING: 462520 CPU: 1474.77, 0.00312203/step Wall: 1474.77, 0.00312203/step, 0.0325038 hours remaining, 240.699219 MB of memory in use. ENERGY: 462520 4042.0478 20354.5369 14578.6033 250.7985 -203307.2698 3214.9432 101.7138 0.0000 51969.9478 -108794.6784 298.6720 -160764.6262 -108429.4179 299.0981 -111.9925 -85.7752 764806.7074 16.9266 16.9274 PRESSURE: 462560 -12.6703 -303.215 108.886 -246.996 -28.0189 103.545 103.467 100.09 -30.8033 GPRESSURE: 462560 -3.09066 -244.414 79.8346 -255.749 -97.2285 111.072 157.347 -86.1449 95.5488 PRESSAVG: 462560 12.9053 -35.5942 1.04406 -17.5863 14.0303 62.1182 42.7425 52.3543 -20.1054 GPRESSAVG: 462560 12.9722 -42.8696 4.19686 -18.1402 11.4219 70.8391 38.9582 49.8252 -19.499 TIMING: 462560 CPU: 1474.89, 0.00310187/step Wall: 1474.89, 0.00310187/step, 0.0322594 hours remaining, 240.699219 MB of memory in use. ENERGY: 462560 3910.1007 20503.4282 14579.0835 242.5412 -203148.1583 3025.0623 104.8101 0.0000 51939.4091 -108843.7232 298.4965 -160783.1323 -108486.4501 298.9815 -23.8308 -1.5901 763758.3650 2.2767 1.6317 PRESSURE: 462600 -101.092 -47.2563 27.0337 37.1743 -437.435 -179.086 -43.9297 -183.599 -75.0754 GPRESSURE: 462600 -113.745 110.701 60.7009 -121.782 -337.559 -176.79 -140.574 -134.149 -71.4811 PRESSAVG: 462600 9.39733 -173.871 50.5158 -98.1127 65.4842 -113.947 18.2389 -101.665 27.7292 GPRESSAVG: 462600 12.6643 -175.149 59.9173 -97.1905 71.9844 -116.018 8.54031 -106.575 17.0865 TIMING: 462600 CPU: 1475.02, 0.00310995/step Wall: 1475.02, 0.00310995/step, 0.0323089 hours remaining, 240.699219 MB of memory in use. ENERGY: 462600 3996.0555 20512.3191 14575.0762 240.9084 -203159.7859 2976.8476 106.1081 0.0000 51870.5295 -108881.9416 298.1006 -160752.4711 -108510.3952 298.3951 -204.5343 -174.2620 764147.9613 34.2036 33.9117 PRESSURE: 462640 37.5071 -130.804 52.7596 -53.0776 -65.5692 6.81599 -6.04853 0.790111 -325.774 GPRESSURE: 462640 -1.49195 -110.881 15.8462 -74.7818 -14.9591 -69.8195 -59.3834 162.855 -274.479 PRESSAVG: 462640 -28.8053 -66.8186 -0.941054 17.8134 -62.5733 40.4663 -78.3837 33.3444 -43.0418 GPRESSAVG: 462640 -36.2249 -64.5666 -4.63703 7.64533 -63.1031 34.4736 -86.1728 43.1389 -35.2519 TIMING: 462640 CPU: 1475.14, 0.00312254/step Wall: 1475.14, 0.00312254/step, 0.0324051 hours remaining, 240.699219 MB of memory in use. ENERGY: 462640 3939.4785 20552.6710 14555.1037 235.5284 -203148.4930 2905.8559 109.2166 0.0000 51971.0326 -108879.6063 298.6782 -160850.6390 -108520.9991 298.4503 -117.9454 -96.9768 765007.7650 -44.8068 -44.8599 PRESSURE: 462680 -35.7242 11.1768 -127.912 45.6109 63.2331 -255.374 -190.766 -228.161 -68.2945 GPRESSURE: 462680 50.0364 12.2987 -122.932 51.9119 157.604 -186.386 -217.412 -116.61 -140.215 PRESSAVG: 462680 -53.1013 -49.9948 -52.8513 4.89221 17.4278 55.0299 -113.795 46.231 43.1248 GPRESSAVG: 462680 -50.6179 -37.4682 -53.2955 12.7308 13.8707 56.3273 -98.7152 41.2638 46.3786 TIMING: 462680 CPU: 1475.27, 0.00311813/step Wall: 1475.27, 0.00311813/step, 0.0323246 hours remaining, 240.699219 MB of memory in use. ENERGY: 462680 4025.7871 20327.1126 14530.8353 247.9821 -202875.8223 2754.8796 112.6591 0.0000 52050.0582 -108826.5083 299.1324 -160876.5665 -108456.6232 298.8575 -13.5952 22.4749 764209.9515 2.4838 3.2105 PRESSURE: 462720 -47.5225 -2.92893 52.7105 51.8854 -428.033 -171.011 6.52981 -152.615 -85.1498 GPRESSURE: 462720 -107.364 -68.6985 143.479 22.6021 -392.27 -135.836 53.5789 -237.538 15.4175 PRESSAVG: 462720 -0.971679 -118.856 31.6276 -75.0287 -17.8309 -185.613 -27.323 -147.505 38.6668 GPRESSAVG: 462720 -4.83059 -135.978 26.4765 -73.4776 -13.0041 -187.023 -32.7589 -148.61 35.2658 TIMING: 462720 CPU: 1475.39, 0.00310439/step Wall: 1475.39, 0.00310439/step, 0.0321477 hours remaining, 240.699219 MB of memory in use. ENERGY: 462720 3958.1761 20424.7539 14597.5649 242.2561 -203053.2924 2833.9349 114.7504 0.0000 52080.0714 -108801.7846 299.3049 -160881.8561 -108429.4827 299.3771 -186.9019 -161.4056 763107.4451 6.6214 5.8103 PRESSURE: 462760 100.403 -189.953 68.8393 -131.722 211.685 -244.496 94.2594 -217.091 -243.622 GPRESSURE: 462760 159.072 -128.658 26.675 -63.3129 207.298 -182.089 -7.05046 -194.552 -197.371 PRESSAVG: 462760 72.3431 -215.844 -21.6453 -155.602 -11.3396 -134.2 -39.2433 -122.404 36.8278 GPRESSAVG: 462760 79.1598 -203.312 -17.4709 -163.136 -13.8101 -143.161 -36.5031 -127.656 34.7798 TIMING: 462760 CPU: 1475.52, 0.00313372/step Wall: 1475.52, 0.00313372/step, 0.0324166 hours remaining, 240.699219 MB of memory in use. ENERGY: 462760 4015.0388 20447.6705 14590.6800 243.0137 -203269.9439 2862.5587 109.0144 0.0000 52310.1535 -108691.8143 300.6272 -161001.9678 -108336.2706 299.5573 22.8222 56.3329 762948.1864 32.6105 33.3765 PRESSURE: 462800 309.562 -14.0313 -85.1484 75.8797 88.4693 -5.73011 -72.6242 35.0684 -127.368 GPRESSURE: 462800 301.448 -113.236 40.9894 -37.355 111.985 -39.6423 -137.693 2.26914 -58.1635 PRESSAVG: 462800 64.9396 -97.8477 14.254 -21.1948 -27.7308 -181.821 45.7287 -147.599 -1.24034 GPRESSAVG: 462800 57.6927 -101.436 20.7917 -6.70437 -23.2712 -163.017 41.4994 -150.278 0.809146 TIMING: 462800 CPU: 1475.64, 0.00311741/step Wall: 1475.64, 0.00311741/step, 0.0322132 hours remaining, 240.699219 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: 462800 3944.8512 20408.9265 14605.5799 252.6021 -202736.7001 2753.2401 114.5677 0.0000 51996.8449 -108660.0877 298.8266 -160656.9326 -108307.9880 299.5229 90.2213 118.4231 763831.1308 11.9895 11.7436 PRESSURE: 462840 197.424 -72.5863 186.102 19.4399 -10.4424 92.3339 250.561 159.792 173.522 GPRESSURE: 462840 255.225 -56.73 141.077 191.637 -70.4612 147.774 194.449 153.943 253.989 PRESSAVG: 462840 7.56436 -55.0837 -59.8619 36.3483 -169.915 -81.6428 -35.1973 -39.4926 -23.9185 GPRESSAVG: 462840 13.4734 -58.2112 -70.7909 25.8827 -176.466 -96.085 -24.0603 -31.6118 -23.2778 TIMING: 462840 CPU: 1475.77, 0.00309726/step Wall: 1475.77, 0.00309725/step, 0.0319705 hours remaining, 240.699219 MB of memory in use. ENERGY: 462840 3946.1605 20605.4055 14561.0773 258.5695 -203338.2171 3060.2838 105.6904 0.0000 52065.4451 -108735.5850 299.2208 -160801.0301 -108382.7894 298.6269 120.1680 146.2510 763516.7221 -62.0895 -62.0901 PRESSURE: 462880 66.9963 156.911 -111.481 202.865 -143.971 -110.155 18.3237 -99.3878 -65.4837 GPRESSURE: 462880 89.0614 149.386 -162.605 132.927 -118.281 -191.399 -12.5009 -58.3153 -4.59202 PRESSAVG: 462880 26.6964 9.90931 -56.8004 83.493 76.8335 -55.3032 53.7639 -13.733 -66.3704 GPRESSAVG: 462880 24.1283 19.0714 -52.5017 85.2423 83.264 -48.7382 46.0672 -10.595 -70.0629 TIMING: 462880 CPU: 1475.89, 0.00312416/step Wall: 1475.89, 0.00312416/step, 0.0322136 hours remaining, 240.699219 MB of memory in use. ENERGY: 462880 3975.6002 20452.0256 14544.7239 258.6838 -202902.7847 2859.8007 121.8161 0.0000 51988.9535 -108701.1810 298.7812 -160690.1344 -108338.9838 299.5552 -47.4860 -11.2707 763573.8584 12.3865 12.4432 PRESSURE: 462920 9.70487 -149.335 -176.972 -170.841 -95.2457 87.7072 -16.299 33.2388 260.964 GPRESSURE: 462920 139.647 -78.4063 -135.889 -245.059 -24.5124 128.993 72.8738 31.9282 143.426 PRESSAVG: 462920 23.9574 -4.93836 -110.28 10.8726 -67.7012 5.61755 44.2996 -12.3491 -32.7346 GPRESSAVG: 462920 21.5765 -19.4007 -111.772 20.951 -67.939 -0.419898 48.7008 -16.2502 -30.3073 TIMING: 462920 CPU: 1476.02, 0.00312537/step Wall: 1476.02, 0.00312537/step, 0.0321913 hours remaining, 240.699219 MB of memory in use. ENERGY: 462920 3979.8563 20540.0986 14561.5153 263.7986 -203231.6058 2961.5727 138.0496 0.0000 51894.6623 -108892.0523 298.2393 -160786.7146 -108539.8037 299.2061 58.4742 86.1866 763688.8320 -25.4928 -25.5566 PRESSURE: 462960 94.8464 -7.67251 -311.492 -52.0285 -118.533 114.497 -250.315 59.4082 -289.929 GPRESSURE: 462960 91.4395 93.7144 -296.856 -86.6659 -63.7973 147.614 -156.669 26.2919 -255.056 PRESSAVG: 462960 26.524 -10.8659 -104.044 -49.3361 -54.7548 -4.64536 4.57129 -67.7976 35.6348 GPRESSAVG: 462960 31.9625 -6.69525 -100.38 -57.2481 -59.8907 -6.70783 -0.337617 -64.1587 36.0037 TIMING: 462960 CPU: 1476.14, 0.00310418/step Wall: 1476.14, 0.00310418/step, 0.0319386 hours remaining, 240.699219 MB of memory in use. ENERGY: 462960 4074.9803 20427.8130 14595.4525 244.8033 -203336.7452 3112.0750 134.3859 0.0000 51888.1163 -108859.1188 298.2017 -160747.2351 -108498.1526 298.1633 -104.5383 -75.8047 764547.9124 2.4680 2.6918 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: 463000 -359.479 22.911 -82.4862 -55.5738 -231.396 96.8462 -139.066 50.633 -170.454 GPRESSURE: 463000 -309.57 -100.423 30.1389 -113.447 -146.333 72.3496 -215.647 140.176 -209.588 PRESSAVG: 463000 -78.2566 -36.7776 -138.269 -98.2829 37.2917 59.7294 -134.488 12.2291 32.5357 GPRESSAVG: 463000 -80.5259 -32.126 -148.237 -94.0133 37.3635 65.9543 -129.573 21.7684 35.2658 TIMING: 463000 CPU: 1476.38, 0.00604676/step Wall: 1476.38, 0.00604676/step, 0.0621473 hours remaining, 240.699219 MB of memory in use. ENERGY: 463000 4032.6230 20390.8156 14526.7526 257.3084 -202992.9261 2760.6502 125.1746 0.0000 52032.5236 -108867.0780 299.0316 -160899.6015 -108502.8674 298.8199 -253.7761 -221.8304 765037.8807 -2.8097 -2.6322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 463000 PRESSURE: 463040 -197.816 -58.7289 49.0321 -133.06 -33.8776 38.1796 -93.696 2.43677 -423.921 GPRESSURE: 463040 -162.08 8.03929 46.7468 -212.181 -91.3163 45.0261 -214.113 -24.8961 -310.755 PRESSAVG: 463040 25.0738 -21.8561 28.6174 -99.2485 28.4324 -23.8526 -76.0771 -70.379 50.9503 GPRESSAVG: 463040 30.9603 -23.8924 32.9629 -115.054 24.5278 -22.4167 -78.1271 -84.7647 48.7068 TIMING: 463040 CPU: 1476.53, 0.00362335/step Wall: 1476.53, 0.00362334/step, 0.0371996 hours remaining, 240.699219 MB of memory in use. ENERGY: 463040 4000.9189 20545.0049 14534.4586 238.6391 -203561.1209 3191.3369 113.8923 0.0000 52076.6763 -108860.1940 299.2854 -160936.8703 -108509.2291 299.2329 -218.5380 -188.0503 764338.9862 34.8188 34.7316 PRESSURE: 463080 153.633 131.58 73.8695 106.598 -240.755 -12.0683 -63.5691 -55.2856 185.487 GPRESSURE: 463080 186.768 162.186 50.9736 77.4945 -144.823 -102.849 1.95453 -189.13 132.084 PRESSAVG: 463080 93.6835 -50.5052 79.1078 -99.7552 -72.3316 -17.1209 -79.7195 -50.5597 -45.8511 GPRESSAVG: 463080 93.3535 -36.4029 83.8057 -90.4538 -69.976 -23.4325 -89.5666 -45.3191 -47.9545 TIMING: 463080 CPU: 1476.65, 0.00307813/step Wall: 1476.65, 0.00307813/step, 0.031568 hours remaining, 240.699219 MB of memory in use. ENERGY: 463080 3960.6095 20511.3541 14546.2954 244.5732 -203462.1900 3005.7128 106.5533 0.0000 52247.3184 -108839.7735 300.2661 -161087.0918 -108481.7881 299.6631 32.7883 58.0096 763746.1352 -8.1664 -8.1924 PRESSURE: 463120 247.704 -80.6305 -28.8878 -67.8734 -35.717 19.374 -65.8181 -17.5458 174.926 GPRESSURE: 463120 299.257 -206.518 86.4904 97.6866 -78.6521 143.514 -96.598 37.3124 255.354 PRESSAVG: 463120 68.3953 -6.52235 66.1188 -11.0399 -111.773 64.3419 -20.9173 22.539 -6.45524 GPRESSAVG: 463120 65.4127 -17.2665 57.4761 -15.1112 -114.52 68.7214 -3.76332 16.5607 -1.38693 TIMING: 463120 CPU: 1476.77, 0.00310028/step Wall: 1476.77, 0.00310028/step, 0.0317607 hours remaining, 240.699219 MB of memory in use. ENERGY: 463120 3954.2553 20496.0434 14542.4027 249.1151 -203133.6056 2997.6328 104.6072 0.0000 51872.3866 -108917.1626 298.1113 -160789.5492 -108556.7831 298.6887 128.9712 158.6528 764121.2137 -16.6111 -16.8315 PRESSURE: 463160 -81.6195 -14.3672 66.5277 23.0115 267.567 103.535 82.1438 107.563 425.692 GPRESSURE: 463160 11.7231 -58.8705 73.383 -43.212 295.214 133.089 55.3391 73.3744 391.439 PRESSAVG: 463160 38.3261 -94.7925 -38.7583 -66.5807 1.07996 6.55319 -52.5635 2.04495 -22.1274 GPRESSAVG: 463160 42.5278 -94.6761 -32.6856 -48.0505 2.59511 5.9308 -65.2338 4.28582 -27.2785 TIMING: 463160 CPU: 1476.9, 0.00308232/step Wall: 1476.9, 0.00308232/step, 0.0315424 hours remaining, 240.699219 MB of memory in use. ENERGY: 463160 3992.1581 20487.5145 14572.0633 271.6448 -203440.8841 3100.0993 120.5713 0.0000 52045.4689 -108851.3639 299.1060 -160896.8328 -108487.5959 299.0044 203.8798 232.7920 763902.0168 5.7596 5.9481 PRESSURE: 463200 107.61 74.4318 -109.143 139.978 37.1485 27.2372 -54.2958 73.0324 419.86 GPRESSURE: 463200 193.599 79.7941 -187.437 147.256 84.777 85.5428 35.1213 42.8162 365.957 PRESSAVG: 463200 -6.15088 -63.882 -14.9263 -13.8349 22.3252 58.4103 27.6367 85.4315 2.31047 GPRESSAVG: 463200 -5.26076 -65.326 -13.4586 -35.1982 17.1511 57.7458 33.9147 82.5682 5.31587 TIMING: 463200 CPU: 1477.02, 0.00311792/step Wall: 1477.02, 0.00311792/step, 0.0318721 hours remaining, 240.699219 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: 463200 3929.1631 20562.0217 14556.7146 252.0777 -203263.7252 2843.7492 123.0323 0.0000 52103.3623 -108893.6043 299.4387 -160996.9666 -108527.6990 298.2158 188.2061 214.7779 763537.4653 6.1616 5.7354 PRESSURE: 463240 -88.6618 -26.3652 -122.085 33.5296 40.4187 -114.609 -38.9027 -94.232 44.2637 GPRESSURE: 463240 -95.1417 56.8933 -239.373 -40.4664 77.7315 -104.51 -25.9357 -135.041 89.0728 PRESSAVG: 463240 -31.7528 -39.5843 -70.0602 27.6012 -20.3024 -64.2735 -4.32009 -30.8728 -20.8539 GPRESSAVG: 463240 -35.5634 -35.898 -73.2141 33.242 -10.9696 -63.8501 -10.007 -24.6998 -24.6931 TIMING: 463240 CPU: 1477.15, 0.00310636/step Wall: 1477.15, 0.00310635/step, 0.0317193 hours remaining, 240.699219 MB of memory in use. ENERGY: 463240 4036.4313 20502.5684 14513.6072 261.8303 -203306.4141 2962.8276 125.5619 0.0000 51904.3293 -108999.2580 298.2949 -160903.5873 -108635.5056 298.9940 -1.3265 23.8875 764308.4394 -24.3031 -23.7420 PRESSURE: 463280 426.842 303.624 -131.024 335.987 0.044866 49.2677 -113.591 108.016 225.883 GPRESSURE: 463280 464.862 262.883 -68.8648 249.072 45.8589 144.515 -155.623 54.8642 230.583 PRESSAVG: 463280 1.39622 -28.2395 -12.0181 19.7515 -6.07026 -56.8248 43.3817 -14.8062 77.2472 GPRESSAVG: 463280 1.29141 -24.7151 -8.49072 13.9363 -12.7896 -55.9903 47.9299 -17.4365 84.8545 TIMING: 463280 CPU: 1477.27, 0.00313/step Wall: 1477.27, 0.00313/step, 0.031926 hours remaining, 240.699219 MB of memory in use. ENERGY: 463280 3983.4345 20502.2094 14521.7873 238.7739 -203487.2440 3228.9120 121.5586 0.0000 52002.0639 -108888.5045 298.8566 -160890.5684 -108532.0479 298.3224 217.5900 247.1013 763876.8530 24.1911 24.4521 PRESSURE: 463320 -100.516 -171.922 -2.59375 -174.542 78.7657 -7.70782 -34.0349 117.513 -449.162 GPRESSURE: 463320 10.3983 -150.483 -5.97248 -166.338 60.174 52.1441 -9.12038 -22.432 -462.387 PRESSAVG: 463320 5.14934 5.1471 54.8254 22.6868 -16.0596 19.3539 40.1949 108.142 -38.5829 GPRESSAVG: 463320 1.50916 1.27718 49.5922 35.5542 -7.01823 16.5483 49.2536 107.273 -44.07 TIMING: 463320 CPU: 1477.4, 0.00308607/step Wall: 1477.4, 0.00308607/step, 0.0314437 hours remaining, 240.699219 MB of memory in use. ENERGY: 463320 3965.3993 20535.6028 14573.7361 234.4594 -203212.3316 3083.5647 118.4373 0.0000 51783.1108 -108918.0212 297.5982 -160701.1320 -108554.1012 298.6452 -156.9709 -130.6049 765056.8767 -16.4977 -16.5263 PRESSURE: 463360 -253.681 27.1409 -196.929 31.4289 -310.636 -175.9 -194.253 -62.0172 14.3037 GPRESSURE: 463360 -233.538 10.1912 -188.007 95.1102 -188.938 -262.488 -75.4233 -54.0094 -44.557 PRESSAVG: 463360 -44.0152 13.8646 44.4381 8.32089 6.92458 -230.504 30.3893 -97.1422 -48.1714 GPRESSAVG: 463360 -44.8481 11.5767 40.4694 3.98578 7.95294 -226.321 23.7599 -86.6664 -48.7801 TIMING: 463360 CPU: 1477.52, 0.00308187/step Wall: 1477.52, 0.00308188/step, 0.0313666 hours remaining, 240.699219 MB of memory in use. ENERGY: 463360 4039.9813 20462.1598 14539.9213 249.2180 -203348.1001 3005.9862 113.0610 0.0000 52085.4103 -108852.3622 299.3356 -160937.7725 -108497.6171 298.2047 -183.3379 -155.6777 765120.1596 -28.4207 -28.5584 PRESSURE: 463400 37.4673 1.5326 144.456 24.4556 38.1555 77.3463 98.8182 118.27 122.516 GPRESSURE: 463400 80.3649 95.937 149.955 -59.6269 61.6024 48.5902 -14.1739 71.5934 113.676 PRESSAVG: 463400 -9.72469 -56.2598 30.5135 -43.9772 6.32294 27.9854 13.3694 103.116 72.3027 GPRESSAVG: 463400 -9.36993 -52.2117 33.1789 -37.6064 3.05872 30.6986 16.8973 91.7676 75.037 TIMING: 463400 CPU: 1477.64, 0.00307959/step Wall: 1477.64, 0.00307959/step, 0.0313092 hours remaining, 240.699219 MB of memory in use. ENERGY: 463400 3945.0954 20489.7539 14524.0909 256.8878 -202986.7203 2893.1699 116.8186 0.0000 51900.9517 -108859.9521 298.2755 -160760.9038 -108499.5911 298.9145 66.0461 85.2145 765277.1023 22.9670 22.9086 PRESSURE: 463440 162.371 9.48874 120.077 73.4875 -6.05373 -240.312 85.716 -249.161 50.376 GPRESSURE: 463440 160.986 47.3469 159.776 58.7546 81.2059 -280.902 29.8959 -209.579 51.2187 PRESSAVG: 463440 62.854 94.9112 2.89792 136.378 -88.7938 22.2787 -38.6975 40.1926 -86.7931 GPRESSAVG: 463440 61.3883 87.1066 8.4842 125.019 -88.1188 11.2007 -43.1151 53.0775 -85.5659 TIMING: 463440 CPU: 1477.77, 0.00309474/step Wall: 1477.77, 0.00309474/step, 0.0314288 hours remaining, 240.699219 MB of memory in use. ENERGY: 463440 4014.2973 20340.2049 14558.1818 230.8987 -203188.6405 2989.0480 105.5932 0.0000 51989.6221 -108960.7945 298.7851 -160950.4165 -108598.2114 298.5695 68.8978 97.8036 765576.8496 -37.5776 -37.4321 PRESSURE: 463480 -277.699 -33.8172 -39.8463 36.0187 -206.391 -195.856 -102.626 -247.091 461.289 GPRESSURE: 463480 -259.977 -5.85322 105.013 75.9003 -153.072 -178.316 -30.1626 -249.513 464.025 PRESSAVG: 463480 -37.1298 -31.5549 -4.1881 40.3519 16.9936 -14.6057 -47.7456 -47.9255 64.6897 GPRESSAVG: 463480 -31.7799 -25.8229 2.492 46.6941 15.8059 -8.39565 -50.3596 -59.9081 58.3677 TIMING: 463480 CPU: 1477.89, 0.00309532/step Wall: 1477.89, 0.00309532/step, 0.0314003 hours remaining, 240.699219 MB of memory in use. ENERGY: 463480 3989.9778 20353.1209 14592.8887 244.4575 -203305.1099 2993.8574 107.9368 0.0000 52022.7589 -109000.1119 298.9755 -161022.8708 -108636.7308 298.0156 -7.6004 16.9919 764473.8258 14.8512 14.1313 PRESSURE: 463520 419.779 -70.0724 216.815 -47.1756 -155.517 271.372 166.223 210.439 -64.4738 GPRESSURE: 463520 364.358 -109.278 172.636 -47.3558 -61.4253 236.503 131.169 333.097 -16.0889 PRESSAVG: 463520 40.5345 -108.769 162.05 -56.8147 -101.28 26.3359 86.9232 -19.1063 -22.6092 GPRESSAVG: 463520 33.3684 -116.731 152.684 -47.6255 -97.9206 29.387 89.74 -12.2982 -19.3439 TIMING: 463520 CPU: 1478.01, 0.0031065/step Wall: 1478.01, 0.0031065/step, 0.0314792 hours remaining, 240.699219 MB of memory in use. ENERGY: 463520 3995.6586 20536.6547 14589.4282 264.6058 -202977.3495 2907.0378 114.8578 0.0000 51656.5474 -108912.5592 296.8709 -160569.1065 -108550.4873 298.0510 66.5961 95.6147 764614.6208 -27.7850 -27.9654 PRESSURE: 463560 7.25637 64.3216 152.717 77.5415 -188.941 -10.5798 126.461 -46.1593 117.084 GPRESSURE: 463560 25.5189 131.931 102.261 142.727 -141.114 54.644 179.352 -137.549 124.828 PRESSAVG: 463560 97.1237 31.2019 -2.43376 42.0953 -202.646 11.6148 -28.1731 -50.9505 -7.17136 GPRESSAVG: 463560 95.8993 32.9985 -0.618855 37.4913 -205.86 14.6792 -34.099 -55.1969 -2.68849 TIMING: 463560 CPU: 1478.14, 0.00310255/step Wall: 1478.14, 0.00310255/step, 0.0314047 hours remaining, 240.699219 MB of memory in use. ENERGY: 463560 3981.5278 20388.6738 14535.1811 260.8507 -203254.0275 3032.8719 123.7995 0.0000 52125.5279 -108805.5948 299.5661 -160931.1227 -108440.4837 298.3635 -21.5335 3.0776 764167.6214 -37.5646 -37.5498 PRESSURE: 463600 7.56259 -25.7935 81.093 -60.6272 -344.115 22.3155 49.099 61.45 -250.439 GPRESSURE: 463600 -0.793354 -32.2857 37.8561 10.6132 -262.491 -26.9816 -11.4034 98.6981 -251.685 PRESSAVG: 463600 93.8563 -23.8984 52.3569 -34.9158 -105.678 68.4574 20.4125 75.12 27.9072 GPRESSAVG: 463600 96.2773 -16.7598 52.7608 -39.9613 -103.077 62.187 27.2018 81.3312 23.9753 TIMING: 463600 CPU: 1478.26, 0.00309451/step Wall: 1478.26, 0.00309451/step, 0.031289 hours remaining, 240.699219 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: 463600 3939.1818 20385.1749 14551.2772 256.3835 -203014.9324 2827.2430 114.7912 0.0000 52039.9166 -108900.9642 299.0741 -160940.8808 -108532.4058 298.8342 -195.6638 -171.6562 765058.1488 5.3617 5.7251 PRESSURE: 463640 -33.364 78.2588 -56.0904 19.7433 -249.502 -116.976 -58.5282 -33.9167 -104.761 GPRESSURE: 463640 51.037 109.112 -109.102 63.9203 -233.262 -202.633 124.177 29.2179 -108.528 PRESSAVG: 463640 53.603 61.7465 107.618 14.5832 -184.155 -61.1972 84.6181 10.2085 -81.782 GPRESSAVG: 463640 55.667 56.35 100.602 5.17359 -189.316 -55.8164 90.1544 4.91123 -78.8675 TIMING: 463640 CPU: 1478.39, 0.00310431/step Wall: 1478.39, 0.00310431/step, 0.0313535 hours remaining, 240.699219 MB of memory in use. ENERGY: 463640 3922.9830 20334.8489 14632.6214 241.9426 -202912.2991 2851.7053 112.5091 0.0000 51917.4685 -108898.2203 298.3704 -160815.6888 -108534.7154 298.8609 -129.2092 -96.9179 766265.6401 -70.7781 -70.8387 PRESSURE: 463680 -439.274 -45.5718 79.6587 -79.2179 -165.053 240.43 116.185 291.795 7.12987 GPRESSURE: 463680 -326.539 -53.3091 82.366 -6.9836 -262.824 282.877 166.639 250.552 89.528 PRESSAVG: 463680 96.3042 -23.1824 75.8324 -68.3427 -137.129 19.5957 83.9755 95.3173 -18.3022 GPRESSAVG: 463680 99.5537 -21.1287 75.1627 -50.1428 -137.383 17.7739 81.8857 97.5124 -21.8088 TIMING: 463680 CPU: 1478.51, 0.00311014/step Wall: 1478.51, 0.00311014/step, 0.0313779 hours remaining, 240.699219 MB of memory in use. ENERGY: 463680 3946.8964 20553.7134 14517.8802 260.2384 -203132.2732 2804.5710 119.4921 0.0000 51935.8174 -108993.6642 298.4759 -160929.4815 -108636.2077 297.8490 -199.0656 -166.6118 764935.3246 -19.7090 -19.8793 PRESSURE: 463720 -77.454 -63.4846 -83.2805 -69.4612 -421.567 -74.4592 -39.5392 -17.4182 -0.898501 GPRESSURE: 463720 -71.8375 -140.148 -108.757 -39.9283 -361.854 -118.584 -9.82402 63.5145 4.46697 PRESSAVG: 463720 48.1869 -16.5237 27.4908 -42.9087 -13.4338 48.4942 76.7318 114.643 14.6393 GPRESSAVG: 463720 40.2146 -21.6909 32.7083 -51.0236 -10.9447 45.2705 79.4154 116.505 20.4706 TIMING: 463720 CPU: 1478.63, 0.00309321/step Wall: 1478.63, 0.00309321/step, 0.0311726 hours remaining, 240.699219 MB of memory in use. ENERGY: 463720 3952.4222 20400.1658 14559.6468 222.5192 -202866.4786 2733.4316 117.4306 0.0000 52050.0800 -108830.7825 299.1325 -160880.8624 -108462.6415 298.5177 -166.6397 -143.0750 764549.5263 16.4641 16.5801 PRESSURE: 463760 28.4553 349.218 -300.342 334.094 -365.769 97.7455 -252.531 135.458 1.90977 GPRESSURE: 463760 92.2578 324.576 -321.006 302.058 -389.714 15.6429 -199.658 24.1971 29.8254 PRESSAVG: 463760 112.1 2.54961 -47.0768 -2.31382 -107.589 -1.857 -5.88356 42.1819 50.053 GPRESSAVG: 463760 119.356 3.51862 -50.3169 1.39059 -107.086 -2.54803 -10.5634 31.6846 43.2941 TIMING: 463760 CPU: 1478.76, 0.00311889/step Wall: 1478.76, 0.00311889/step, 0.0313968 hours remaining, 240.699219 MB of memory in use. ENERGY: 463760 3964.0313 20494.0463 14666.6757 225.9014 -203132.2679 2958.4396 111.2828 0.0000 51849.8872 -108862.0035 297.9820 -160711.8907 -108494.7336 298.5892 -111.8012 -89.2103 764766.1698 18.1880 18.5212 PRESSURE: 463800 356.583 -35.1063 -11.0268 -82.789 -115.336 -99.8292 -43.5254 -119.671 272.667 GPRESSURE: 463800 319.88 -12.504 -59.2701 -81.9165 17.8865 -48.473 -127.437 -152.141 253.745 PRESSAVG: 463800 157.512 12.9257 51.7672 -21.4156 -85.6172 -15.3586 63.9151 -2.14558 12.512 GPRESSAVG: 463800 153.926 16.5079 73.6025 -29.2157 -87.8291 -15.336 44.884 7.88259 17.4964 TIMING: 463800 CPU: 1478.88, 0.00311875/step Wall: 1478.88, 0.00311875/step, 0.0313608 hours remaining, 240.699219 MB of memory in use. ENERGY: 463800 3950.8248 20386.6926 14562.3345 251.8905 -203219.6386 3048.4743 116.5839 0.0000 52049.2722 -108853.5659 299.1279 -160902.8380 -108490.8994 298.5295 171.3048 197.1705 764452.2828 28.1355 27.8645 PRESSURE: 463840 62.8189 11.5578 56.4636 -44.8333 -69.6213 -33.9122 -38.6319 -74.7133 -142.002 GPRESSURE: 463840 131.071 51.9557 75.8695 -42.9655 -61.4138 14.8195 7.33919 -51.6037 -125.102 PRESSAVG: 463840 63.6095 37.2343 -69.485 -18.1792 -97.3411 -52.879 -145.695 -84.9766 67.9998 GPRESSAVG: 463840 65.1913 31.6878 -85.2391 -8.30946 -93.215 -49.7043 -128.505 -82.8821 63.305 TIMING: 463840 CPU: 1479.01, 0.00312387/step Wall: 1479.01, 0.00312387/step, 0.0313775 hours remaining, 240.699219 MB of memory in use. ENERGY: 463840 3964.3030 20510.9915 14571.9148 264.2580 -203213.8521 3007.7958 123.4951 0.0000 51877.2686 -108893.8254 298.1394 -160771.0940 -108536.1437 298.8008 -49.6014 -18.4814 764705.3928 11.4227 11.7604 PRESSURE: 463880 252.226 -81.8911 -41.5203 -114.686 143.803 -43.9989 -116.061 -78.4085 -251.442 GPRESSURE: 463880 153.272 -60.0337 -106.487 -175.465 314.058 -76.7928 -53.5951 -59.32 -242.16 PRESSAVG: 463880 122.125 -20.0733 -0.552983 -66.9555 -69.4677 70.0431 -87.1886 19.6248 11.9944 GPRESSAVG: 463880 121.085 -14.6796 7.00096 -73.5952 -70.7945 62.4614 -86.7293 11.5318 13.8205 TIMING: 463880 CPU: 1479.13, 0.00310507/step Wall: 1479.13, 0.00310507/step, 0.0311542 hours remaining, 240.699219 MB of memory in use. ENERGY: 463880 3996.8998 20382.7130 14588.8744 244.3569 -203395.1520 3094.8699 113.4644 0.0000 52046.2316 -108927.7420 299.1104 -160973.9737 -108557.9028 298.6011 48.1955 75.0566 764287.7551 21.5506 21.3702 PRESSURE: 463920 -63.1451 -142.048 -339.809 -139.832 42.2642 72.2954 -384.459 31.4101 -164.27 GPRESSURE: 463920 62.0873 -229.763 -208.032 -171.92 -95.078 89.7662 -475.858 -33.8004 -73.4068 PRESSAVG: 463920 -16.4825 -52.2305 -5.1004 -73.6862 -99.3525 12.5536 -56.5613 -37.2239 -72.9349 GPRESSAVG: 463920 -14.9119 -61.0403 -8.91688 -73.0172 -102.962 14.6857 -57.8646 -23.8566 -69.7892 TIMING: 463920 CPU: 1479.26, 0.0031138/step Wall: 1479.26, 0.00311379/step, 0.0312071 hours remaining, 240.699219 MB of memory in use. ENERGY: 463920 3939.0781 20559.8587 14539.3430 243.5669 -202920.2672 2707.5339 116.9473 0.0000 51867.4659 -108946.4734 298.0830 -160813.9393 -108581.8434 298.0661 -61.7169 -35.4658 765310.2620 -62.9233 -62.5545 PRESSURE: 463960 361.463 -239.118 133.869 -169.64 47.8179 -94.0889 113.331 -145.236 40.4429 GPRESSURE: 463960 297.51 -200.625 121.016 -152.915 183.89 -102.73 77.2328 -81.9188 64.0842 PRESSAVG: 463960 17.6303 -95.3963 14.7717 -54.6838 16.6947 -14.2151 -29.5616 -49.1613 22.2051 GPRESSAVG: 463960 12.9509 -87.6644 17.2487 -41.4368 13.9413 -6.5871 -30.6808 -61.8001 29.5867 TIMING: 463960 CPU: 1479.38, 0.00311832/step Wall: 1479.38, 0.00311832/step, 0.0312179 hours remaining, 240.699219 MB of memory in use. ENERGY: 463960 3905.9827 20562.5608 14584.8808 248.2785 -203358.3045 3074.8436 118.4518 0.0000 51825.0615 -109038.2448 297.8393 -160863.3063 -108681.9079 298.5273 149.9080 181.8279 763833.2357 18.8434 18.8263 PRESSURE: 464000 211.015 -190.853 -151.579 -132.714 487.643 -4.93781 -82.0077 -26.496 45.343 GPRESSURE: 464000 300.731 -187.434 -192.289 -161.828 506.142 116.372 58.5173 -2.7491 44.9768 PRESSAVG: 464000 17.2488 -117.909 -62.3166 -54.6243 32.0174 19.5539 -23.3193 -19.5732 -36.9476 GPRESSAVG: 464000 14.9437 -121.34 -67.7166 -77.2795 40.6481 26.9574 -16.0889 -16.8338 -42.0523 TIMING: 464000 CPU: 1479.51, 0.00318963/step Wall: 1479.51, 0.00318962/step, 0.0318962 hours remaining, 240.699219 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: 464000 4035.2036 20368.1017 14505.1113 241.6485 -203273.9854 3163.5958 112.7064 0.0000 51775.0426 -109072.5754 297.5519 -160847.6180 -108707.3410 298.2631 248.0003 283.9500 763247.3479 4.1062 4.5132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 464000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 464000 WRITING COORDINATES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 464040 16.2855 211.112 -233.645 230.411 -346.948 -95.2644 -152.539 -80.3168 -306.933 GPRESSURE: 464040 0.25056 271.475 -232.788 200.335 -312.113 -140.343 -197.926 -146.042 -233.924 PRESSAVG: 464040 -4.60682 -65.5406 -93.9736 -24.5107 -21.286 -49.6346 -10.4768 -50.3329 -9.45384 GPRESSAVG: 464040 5.16086 -61.7808 -87.4381 -11.7523 -24.0756 -62.879 -17.7133 -44.2951 -16.6991 TIMING: 464040 CPU: 1479.72, 0.00526957/step Wall: 1479.72, 0.00526957/step, 0.0526372 hours remaining, 240.824219 MB of memory in use. ENERGY: 464040 4026.4919 20387.0307 14500.2110 265.3258 -202894.9274 2576.8335 123.1560 0.0000 51958.9736 -109056.9048 298.6089 -161015.8785 -108689.8643 298.5179 -212.5320 -181.9290 765176.7303 -11.7822 -11.8713 PRESSURE: 464080 -100.426 -207.087 -39.4428 -175.719 -290.662 -44.7409 13.4469 42.241 -246.708 GPRESSURE: 464080 -96.8015 -213.15 -34.5489 -273.649 -231.418 14.6875 -64.6515 51.9627 -239.15 PRESSAVG: 464080 41.3365 82.8912 -113.797 109.415 -46.8981 -12.308 -40.4516 26.95 94.3141 GPRESSAVG: 464080 35.7456 86.073 -121.15 102.035 -40.9699 -10.7985 -37.0905 25.0754 93.9653 TIMING: 464080 CPU: 1479.85, 0.00312428/step Wall: 1479.85, 0.00312428/step, 0.0311733 hours remaining, 240.824219 MB of memory in use. ENERGY: 464080 4005.6535 20555.2936 14562.7418 252.7899 -203749.1559 3221.3666 115.8839 0.0000 51947.0439 -109088.3828 298.5404 -161035.4267 -108726.7651 298.6565 -212.5987 -189.1229 763840.6096 29.5842 29.5803 PRESSURE: 464120 -198.654 -164.254 34.508 -100.978 34.7753 -215.69 -41.6957 -114.631 -231.729 GPRESSURE: 464120 -187.667 -132.799 58.0912 -62.253 44.8306 -146.638 -33.0618 -195.126 -187.901 PRESSAVG: 464120 40.4548 -17.9208 24.0426 26.0637 -42.9792 -68.6618 14.7622 39.9079 20.6028 GPRESSAVG: 464120 46.6853 -19.1461 20.4443 26.4034 -50.7352 -69.3224 13.026 36.9061 22.3217 TIMING: 464120 CPU: 1479.97, 0.00311428/step Wall: 1479.97, 0.00311429/step, 0.031039 hours remaining, 240.824219 MB of memory in use. ENERGY: 464120 4000.0678 20332.9671 14577.1201 236.4046 -203237.0425 2926.3343 134.5757 0.0000 52012.1648 -109017.4080 298.9146 -161029.5728 -108653.8763 298.8100 -131.8694 -110.2457 765321.5327 6.0261 6.0906 PRESSURE: 464160 -283.607 -49.7054 -46.8429 -13.3172 -459.471 -91.7179 -160.08 73.593 -472.557 GPRESSURE: 464160 -274.39 -95.2449 -2.27706 101.064 -448.809 -34.9907 -35.0119 18.6795 -398.762 PRESSAVG: 464160 47.0471 6.02243 121.004 61.7384 30.3519 -159.604 14.5258 -24.5786 3.42071 GPRESSAVG: 464160 39.2888 -0.989228 133.946 64.7186 34.6107 -158.154 6.60478 -30.8341 5.18021 TIMING: 464160 CPU: 1480.09, 0.00310223/step Wall: 1480.09, 0.00310223/step, 0.0308844 hours remaining, 240.824219 MB of memory in use. ENERGY: 464160 4050.4140 20331.0683 14564.7733 252.2539 -203322.1128 2768.4184 132.2669 0.0000 52200.1902 -109022.7278 299.9952 -161222.9180 -108662.0853 298.9759 -405.2119 -373.9872 765239.7593 26.9399 26.3599 PRESSURE: 464200 -249.695 -65.5226 92.8044 -90.5028 -5.0963 -166.628 5.9325 -47.1528 21.1701 GPRESSURE: 464200 -133.825 -62.6302 70.7598 -72.1393 -16.5504 -148.384 126.724 -4.99419 3.71726 PRESSAVG: 464200 28.4372 -0.918995 41.7533 10.5794 -137.659 -77.7018 -62.9364 59.1774 -31.0582 GPRESSAVG: 464200 31.3432 5.84353 37.8428 12.2499 -140.526 -70.7286 -54.6866 59.4665 -30.7212 TIMING: 464200 CPU: 1480.22, 0.00313682/step Wall: 1480.22, 0.00313682/step, 0.031194 hours remaining, 240.824219 MB of memory in use. ENERGY: 464200 3945.0645 20355.7376 14593.7202 244.9490 -203081.4755 2844.1782 111.6815 0.0000 51928.1127 -109058.0317 298.4316 -160986.1444 -108692.6887 298.8268 -77.8738 -48.8861 764296.7796 -46.7600 -46.6345 PRESSURE: 464240 265.691 -96.3351 49.9439 -144.971 -71.9784 72.1159 18.4317 120.537 -89.1537 GPRESSURE: 464240 270.179 41.0231 71.6562 -171.217 -8.7655 158.763 50.088 66.1364 -82.3096 PRESSAVG: 464240 -30.5407 25.6785 175.274 -14.6847 58.9257 -166.043 115.015 -79.0343 -33.5678 GPRESSAVG: 464240 -32.8301 34.7212 174.769 -19.1152 61.2732 -170.694 106.885 -71.4443 -33.5893 TIMING: 464240 CPU: 1480.34, 0.00311658/step Wall: 1480.34, 0.00311658/step, 0.0309581 hours remaining, 240.824219 MB of memory in use. ENERGY: 464240 3998.4896 20462.9957 14554.9130 233.7775 -202921.1550 2807.6773 113.9484 0.0000 51807.0623 -108942.2913 297.7359 -160749.3536 -108583.3326 297.6482 34.8531 59.7013 763630.4606 -1.7276 -1.7154 PRESSURE: 464280 -84.7402 -35.312 -17.0357 -22.2183 132.636 -96.1125 -43.8794 -127.805 -116.283 GPRESSURE: 464280 -33.3098 -122.035 -47.6481 53.4755 219.074 -80.4009 -51.2516 -152.634 -183.983 PRESSAVG: 464280 138.689 60.2939 50.053 38.5007 -34.6003 -31.7269 32.791 -30.1534 -17.6138 GPRESSAVG: 464280 138 45.4893 47.1727 48.252 -29.788 -26.7661 41.72 -34.3364 -20.4903 TIMING: 464280 CPU: 1480.47, 0.0031427/step Wall: 1480.47, 0.0031427/step, 0.0311826 hours remaining, 240.824219 MB of memory in use. ENERGY: 464280 3968.6273 20407.9586 14600.4416 248.5020 -203086.7032 2923.4794 113.2546 0.0000 51877.2840 -108947.1557 298.1395 -160824.4397 -108592.9397 298.2648 -22.7954 0.5940 763361.9279 28.8248 29.2406 LDB: ============= START OF LOAD BALANCING ============== 1493.67 LDB: ============== END OF LOAD BALANCING =============== 1493.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1493.67 PRESSURE: 464320 -40.9407 -167.838 -61.2103 -103.602 -52.119 260.355 -65.6786 163.885 616.712 GPRESSURE: 464320 44.6574 -86.0391 -4.03465 -47.3046 -63.4422 173.788 -84.3881 46.2965 612.55 PRESSAVG: 464320 0.141224 33.5805 46.926 65.8451 -59.1084 61.5696 26.9476 -0.426687 7.22486 GPRESSAVG: 464320 2.13117 40.7865 47.6086 52.7339 -62.3276 54.6455 28.577 -5.67848 9.06574 TIMING: 464320 CPU: 1480.6, 0.00318561/step Wall: 1480.6, 0.00318561/step, 0.0315729 hours remaining, 238.593750 MB of memory in use. ENERGY: 464320 3964.6465 20557.5939 14571.7023 251.2136 -203176.5126 2908.7058 107.9963 0.0000 51904.0602 -108910.5940 298.2933 -160814.6542 -108554.9241 298.2326 174.5506 197.9218 764155.4006 -17.2474 -17.0436 PRESSURE: 464360 282.53 -221.909 -46.3901 -136.86 -357.157 -27.0302 -72.1388 -110.295 -161.769 GPRESSURE: 464360 261.266 -306.508 40.4821 -257.796 -299.498 14.8997 -158.424 -5.60664 -82.8403 PRESSAVG: 464360 81.241 -107.936 -9.11543 -24.2967 -100.917 98.8422 -25.1095 7.24016 33.6047 GPRESSAVG: 464360 84.2897 -117.856 -10.2621 -16.0452 -98.5758 108.319 -26.0564 22.1841 30.4217 TIMING: 464360 CPU: 1480.72, 0.00316846/step Wall: 1480.72, 0.00316846/step, 0.0313678 hours remaining, 239.000000 MB of memory in use. ENERGY: 464360 4023.0514 20344.6792 14588.8104 219.3660 -202920.2814 2828.9521 117.3330 0.0000 51821.8404 -108976.2488 297.8208 -160798.0892 -108626.5303 298.1557 -78.7986 -40.3574 764596.5381 4.6430 5.3785 LDB: ============= START OF LOAD BALANCING ============== 1493.99 LDB: Largest compute 7021 load 0.030081 is 15.3% of average load 0.196341 LDB: Average compute 0.004390 is 2.2% of average load 0.196341 LDB: TIME 1493.99 LOAD: AVG 0.196341 MAX 0.216477 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239 MB LDB: TIME 1493.99 LOAD: AVG 0.196341 MAX 0.216477 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239 MB LDB: TIME 1493.99 LOAD: AVG 0.196341 MAX 0.216477 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239 MB LDB: ============== END OF LOAD BALANCING =============== 1493.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1494 PRESSURE: 464400 139.877 -191.747 -26.0808 -80.6872 -2.02696 88.3972 -20.7901 1.05064 40.4649 GPRESSURE: 464400 248.596 -158.997 -78.7039 -33.5653 -43.0854 32.0872 -87.7936 0.099114 51.9048 PRESSAVG: 464400 100.37 -107.891 85.9162 -12.1192 -83.1689 49.202 87.9334 -37.3099 -57.9644 GPRESSAVG: 464400 100.572 -105.077 85.8568 -5.21484 -84.9544 45.9948 79.8958 -46.393 -57.9647 TIMING: 464400 CPU: 1480.86, 0.00347026/step Wall: 1480.86, 0.00347026/step, 0.034317 hours remaining, 238.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 464400 4002.0136 20504.2672 14570.7681 241.1659 -202974.2045 2785.5837 119.3364 0.0000 51699.0088 -109052.0608 297.1149 -160751.0696 -108700.2976 297.6331 59.4384 85.8050 764234.3178 -13.5879 -14.1158 PRESSURE: 464440 -247.687 76.6301 17.2354 161.966 -137.942 -61.8746 -3.47849 -119.286 104.552 GPRESSURE: 464440 -288.609 -73.9721 57.4665 137.527 21.1337 -87.0636 109.22 -184.142 84.0885 PRESSAVG: 464440 116.752 -186.035 30.3948 -79.345 -104.791 -16.5053 31.2068 -92.5583 18.9441 GPRESSAVG: 464440 115.697 -187.172 31.9769 -84.6382 -107.31 -28.6434 33.9898 -82.8858 25.1868 TIMING: 464440 CPU: 1480.99, 0.00311628/step Wall: 1480.99, 0.00311628/step, 0.0307819 hours remaining, 238.992188 MB of memory in use. ENERGY: 464440 3960.4542 20419.6231 14464.7312 247.9943 -202862.5207 2693.4521 119.1912 0.0000 51938.3416 -109018.7329 298.4904 -160957.0745 -108663.8216 298.0138 -93.6923 -61.1290 763966.3263 10.3018 11.1912 PRESSURE: 464480 -138.756 -66.4741 265.682 -12.5326 -110.546 3.33405 241.385 40.0192 -224.388 GPRESSURE: 464480 -52.4415 34.4644 210.616 -11.3644 -154.857 50.2579 179.989 -26.3776 -205.586 PRESSAVG: 464480 13.8954 4.34869 63.9011 75.0157 -8.57891 24.6656 28.8601 10.8101 15.0805 GPRESSAVG: 464480 4.66092 9.63296 59.0425 75.4895 -1.83331 26.3598 33.8786 5.37558 17.1358 TIMING: 464480 CPU: 1481.11, 0.00312727/step Wall: 1481.11, 0.00312727/step, 0.0308558 hours remaining, 238.992188 MB of memory in use. ENERGY: 464480 3996.8331 20518.1436 14501.3257 259.1116 -202889.7847 2785.1120 126.0496 0.0000 51821.4492 -108881.7598 297.8186 -160703.2090 -108527.7662 298.2426 -157.8970 -137.6282 766172.5067 6.7990 6.6545 PRESSURE: 464520 472.733 31.8801 44.8559 21.3151 246.384 -90.1444 45.0589 58.9056 -16.2986 GPRESSURE: 464520 480.869 -17.6039 51.2062 20.6006 301.6 -54.8766 143.641 59.1464 23.6503 PRESSAVG: 464520 34.8454 4.3174 86.9925 21.7618 -77.4369 -58.5254 79.8718 40.4648 34.0409 GPRESSAVG: 464520 50.1651 -5.75713 86.5163 20.497 -85.281 -51.1243 80.183 46.3711 26.439 TIMING: 464520 CPU: 1481.24, 0.00313275/step Wall: 1481.24, 0.00313275/step, 0.030875 hours remaining, 238.992188 MB of memory in use. ENERGY: 464520 3911.7797 20303.3346 14497.8461 261.1808 -203103.7003 2986.2297 120.3938 0.0000 52158.6712 -108864.2644 299.7566 -161022.9356 -108502.1900 298.2089 234.2729 268.7064 764826.8552 -2.8502 -2.8923 PRESSURE: 464560 266.711 -20.612 -222.056 -57.9559 218.222 77.7299 -197.305 179.43 319.583 GPRESSURE: 464560 227.193 -45.6488 -198.057 -47.2574 255.693 38.08 -239.215 130.111 419.423 PRESSAVG: 464560 60.9827 0.47799 -82.4241 -19.8077 -188.591 -52.2541 -80.2803 88.2356 -12.4855 GPRESSAVG: 464560 51.0944 9.93268 -79.4663 -19.86 -184.976 -55.7669 -80.8054 76.1633 -7.3357 TIMING: 464560 CPU: 1481.37, 0.00318072/step Wall: 1481.37, 0.00318072/step, 0.0313124 hours remaining, 238.992188 MB of memory in use. ENERGY: 464560 3987.8133 20361.3231 14592.1194 247.6066 -203174.6439 3029.1611 110.8569 0.0000 51981.6367 -108864.1269 298.7392 -160845.7636 -108510.7467 298.2446 268.1717 300.7697 765473.8421 -46.6978 -47.0726 PRESSURE: 464600 43.6888 118.169 232.16 88.0911 18.5827 39.2825 224.478 30.5857 -98.4535 GPRESSURE: 464600 118.884 90.1447 261.28 57.9971 -13.7497 8.67095 128.368 27.1159 -61.7621 PRESSAVG: 464600 -57.213 51.3718 -47.6588 14.5308 -55.4458 -62.4123 -23.8773 -24.6447 23.7267 GPRESSAVG: 464600 -49.4931 46.3823 -48.6362 13.9672 -57.865 -58.4459 -20.9094 -11.7903 18.3064 TIMING: 464600 CPU: 1481.49, 0.00314018/step Wall: 1481.49, 0.00314018/step, 0.0308785 hours remaining, 238.992188 MB of memory in use. ENERGY: 464600 3957.8277 20465.7685 14610.0616 247.4786 -203079.5615 2882.3915 112.0745 0.0000 51889.9607 -108913.9982 298.2123 -160803.9590 -108554.6971 298.3441 -12.0607 14.4575 766184.4258 -29.6440 -29.6839 PRESSURE: 464640 -453.717 130.876 -279.978 113.924 -274.653 152.199 -288.226 105.454 -389.594 GPRESSURE: 464640 -492.71 81.9749 -279.613 124.833 -197.598 174.342 -228.322 183.004 -360.169 PRESSAVG: 464640 80.2643 4.0961 -13.0687 -21.8856 31.9632 43.0014 -28.294 15.4931 -60.3162 GPRESSAVG: 464640 70.1609 10.2019 -19.5662 -33.0436 41.7889 39.9179 -19.6652 10.2918 -59.8122 TIMING: 464640 CPU: 1481.62, 0.00314327/step Wall: 1481.62, 0.00314327/step, 0.0308739 hours remaining, 238.992188 MB of memory in use. ENERGY: 464640 4056.1819 20546.3252 14592.1692 252.6819 -203081.5793 2767.7704 114.6148 0.0000 51849.4239 -108902.4121 297.9794 -160751.8360 -108549.9218 298.4639 -372.6548 -350.1591 765858.3539 17.3038 17.3792 PRESSURE: 464680 -121.621 50.9774 375.879 86.1955 -220.813 18.0923 383.081 -72.0235 40.4994 GPRESSURE: 464680 -83.5257 -32.8398 369.024 73.9877 -247.916 105.234 252.988 -138.424 99.6944 PRESSAVG: 464680 -8.77637 24.9541 31.3665 31.8567 -56.5319 -21.8958 30.2007 -95.4078 8.84825 GPRESSAVG: 464680 1.4019 27.5328 34.0772 39.4141 -67.6998 -18.4021 20.539 -97.0363 10.1876 TIMING: 464680 CPU: 1481.74, 0.00315595/step Wall: 1481.74, 0.00315595/step, 0.0309633 hours remaining, 238.992188 MB of memory in use. ENERGY: 464680 4083.6379 20467.6900 14574.4164 246.2828 -203385.3696 3231.9891 126.4766 0.0000 51844.5321 -108810.3448 297.9512 -160654.8769 -108456.9818 298.8701 -100.6448 -77.2493 765025.1099 -18.8200 -18.7034 PRESSURE: 464720 -64.2798 62.1451 -266.457 121.086 -331.515 123.273 -237.523 79.4495 -59.7493 GPRESSURE: 464720 -103.561 -108.74 -229.551 70.2652 -173.885 102.606 -190.371 -51.7481 -78.4353 PRESSAVG: 464720 66.1919 -110.46 -38.6544 -55.3389 -99.8675 107.891 -17.097 25.1286 56.1111 GPRESSAVG: 464720 58.7518 -113.664 -33.045 -54.4153 -93.4008 107.762 -21.6756 17.1595 58.3082 TIMING: 464720 CPU: 1481.87, 0.00311377/step Wall: 1481.87, 0.00311377/step, 0.0305149 hours remaining, 238.992188 MB of memory in use. ENERGY: 464720 4047.4293 20453.3382 14618.4883 238.2396 -203123.0885 2929.1677 119.2876 0.0000 51865.6515 -108851.4863 298.0726 -160717.1378 -108498.1251 298.3661 -151.8481 -118.6274 765834.3402 7.4785 7.8864 PRESSURE: 464760 -58.7584 -248.85 -143.178 -208.781 -24.2916 -286.842 -95.7362 -235.682 -350.45 GPRESSURE: 464760 92.7171 -91.3146 -291.739 -203.654 -77.1617 -194.801 -78.7938 -168.186 -388.496 PRESSAVG: 464760 56.4984 -137.035 -41.2343 -88.9706 -11.063 -149.573 4.54964 -137.341 -38.5988 GPRESSAVG: 464760 64.6046 -130.622 -45.9869 -77.5711 -17.6616 -152.306 6.13175 -129.958 -40.7584 TIMING: 464760 CPU: 1481.99, 0.00312701/step Wall: 1481.99, 0.00312701/step, 0.0306099 hours remaining, 238.992188 MB of memory in use. ENERGY: 464760 4005.2872 20641.0877 14550.3707 223.6782 -202893.7073 2720.6152 132.4783 0.0000 51675.3698 -108944.8202 296.9791 -160620.1900 -108583.1576 298.0926 -144.4999 -124.3136 765492.9005 2.2789 2.0615 PRESSURE: 464800 192.819 -101.308 -392.683 -55.5117 -59.3455 48.7475 -330.957 72.1941 541.003 GPRESSURE: 464800 123.844 -180.529 -338.84 -98.4829 80.8413 2.0359 -224.854 57.3987 548.265 PRESSAVG: 464800 90.1861 -40.6618 -39.023 6.94082 -60.2721 -75.3676 3.8116 -42.9387 48.4859 GPRESSAVG: 464800 83.2951 -46.2586 -37.9794 -2.43888 -52.1461 -76.4619 9.50953 -38.851 44.9003 TIMING: 464800 CPU: 1482.12, 0.00315722/step Wall: 1482.12, 0.00315722/step, 0.0308706 hours remaining, 238.992188 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: 464800 4020.5775 20501.7104 14510.3065 278.1477 -203722.2930 3387.1636 109.2409 0.0000 52001.9956 -108913.1508 298.8562 -160915.1464 -108541.1277 298.2750 224.8256 250.9834 763454.1361 26.1333 25.3498 PRESSURE: 464840 -81.7932 12.5993 124.364 29.8675 78.9514 -130.162 219.18 -105.141 -129.073 GPRESSURE: 464840 49.0779 23.3636 -18.2952 111.1 -0.437194 -95.3816 141.109 -25.3642 -124.597 PRESSAVG: 464840 115.418 31.8632 -46.3227 61.3116 -120.296 -39.9528 36.7899 -13.7838 -30.8752 GPRESSAVG: 464840 117.427 21.7347 -48.0524 73.2496 -123.982 -41.781 37.2905 -12.8291 -25.527 TIMING: 464840 CPU: 1482.25, 0.00316448/step Wall: 1482.25, 0.00316448/step, 0.0309064 hours remaining, 238.992188 MB of memory in use. ENERGY: 464840 4078.6866 20448.8573 14537.3035 237.0546 -202949.2989 2687.2902 110.6358 0.0000 52037.7581 -108811.7127 299.0617 -160849.4709 -108455.9305 298.9245 -43.9717 -25.3187 763881.6673 -11.9176 -10.6941 PRESSURE: 464880 256.394 68.1608 -144.092 79.8085 197.783 36.0921 -53.1663 88.3978 -160.876 GPRESSURE: 464880 202.544 -1.64547 -163.238 78.5156 271.659 -18.0594 24.5368 64.7204 -86.0591 PRESSAVG: 464880 -82.0372 -62.5434 -48.1322 -50.4222 87.1194 48.5671 54.2369 87.0214 13.808 GPRESSAVG: 464880 -82.0448 -45.3403 -51.1231 -55.1349 86.5338 44.0029 47.2433 81.8006 12.1671 TIMING: 464880 CPU: 1482.37, 0.00315128/step Wall: 1482.37, 0.00315128/step, 0.0307425 hours remaining, 238.992188 MB of memory in use. ENERGY: 464880 3892.8169 20518.5176 14655.5231 223.2945 -203205.9408 3042.3878 118.3538 0.0000 51916.4413 -108838.6057 298.3645 -160755.0471 -108488.9923 299.2299 97.7670 129.3815 764193.1455 6.2967 5.5520 PRESSURE: 464920 183.68 -216.994 -42.0657 -165.892 -62.2193 -45.8467 14.9244 5.83099 209.293 GPRESSURE: 464920 332.029 -214.623 -15.8307 -130.576 -69.5626 14.2116 -150.206 -6.83832 148.496 PRESSAVG: 464920 41.1412 -66.4261 -65.2384 -38.6908 73.4819 -58.4063 5.22359 -16.1691 53.0716 GPRESSAVG: 464920 42.0342 -68.2566 -52.9031 -44.0605 70.4687 -55.9553 1.82637 -14.0686 54.1745 TIMING: 464920 CPU: 1482.5, 0.00310181/step Wall: 1482.5, 0.00310181/step, 0.0302254 hours remaining, 238.992188 MB of memory in use. ENERGY: 464920 3979.6635 20422.5802 14536.1883 241.7243 -203131.8477 3159.5412 108.8614 0.0000 51837.7318 -108845.5571 297.9122 -160683.2888 -108480.6146 298.2143 110.2512 136.9875 763907.1443 55.8982 55.5591 PRESSURE: 464960 -316.609 -156.634 -50.0232 -98.0524 -135.001 19.9607 -44.4972 55.4736 -192.586 GPRESSURE: 464960 -300.51 -80.0284 -101.601 -149.547 -175.06 20.3938 3.46691 74.3113 -108.798 PRESSAVG: 464960 7.97878 -117.287 -169.818 -61.8388 -38.4893 -45.9001 -140.568 4.30751 15.7215 GPRESSAVG: 464960 5.87267 -120.168 -173.818 -60.026 -33.6631 -41.6159 -129.761 1.13255 11.5562 TIMING: 464960 CPU: 1482.62, 0.00309979/step Wall: 1482.62, 0.00309979/step, 0.0301713 hours remaining, 238.992188 MB of memory in use. ENERGY: 464960 4004.2245 20567.5542 14546.1073 261.4909 -203014.4565 2908.8085 114.0189 0.0000 51689.6240 -108922.6282 297.0610 -160612.2521 -108560.9046 298.5081 -214.7318 -194.7893 766121.6960 -4.9297 -5.4114 PRESSURE: 465000 65.3131 -68.1407 146.926 -53.0067 -168.736 66.2327 166.537 29.6122 104.669 GPRESSURE: 465000 117.131 -10.0096 143.03 -86.4293 -119.164 101.054 26.5948 -8.54401 82.9648 PRESSAVG: 465000 0.992684 -92.4745 -17.972 -53.0423 -109.516 91.7314 -9.4127 83.0597 -23.0674 GPRESSAVG: 465000 -0.33891 -93.7506 -14.562 -62.4808 -113.162 91.8001 -23.4683 87.8923 -18.1702 TIMING: 465000 CPU: 1482.75, 0.00316137/step Wall: 1482.75, 0.00316137/step, 0.0307355 hours remaining, 238.992188 MB of memory in use. ENERGY: 465000 4030.7043 20366.3236 14545.2880 255.4878 -203476.0164 3096.0082 113.1514 0.0000 52137.6772 -108931.3760 299.6359 -161069.0531 -108567.4659 297.8486 0.4153 26.9773 765953.1780 -43.8635 -43.8905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 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: 465040 6.95399 272.45 69.5369 209.844 -258.144 52.8087 58.4332 32.496 142.288 GPRESSURE: 465040 36.1616 363.444 125.88 120.965 -221.777 0.695578 48.1872 -139.671 158.437 PRESSAVG: 465040 40.3792 48.5298 65.1623 23.8994 59.8415 24.185 71.6663 -5.00338 83.5095 GPRESSAVG: 465040 41.3065 54.7172 60.0074 28.8048 59.0811 17.0979 80.7886 -4.82929 84.0835 TIMING: 465040 CPU: 1483.02, 0.00693299/step Wall: 1483.02, 0.00693299/step, 0.0673271 hours remaining, 238.992188 MB of memory in use. ENERGY: 465040 3984.8020 20391.0739 14551.2823 240.4306 -203059.9138 2995.1688 121.5162 0.0000 51790.0020 -108985.6379 297.6379 -160775.6399 -108629.1625 297.8457 -36.3006 -9.0595 765017.8083 61.2434 61.4904 PRESSURE: 465080 -219.449 6.63056 451.226 -94.5896 -223.28 57.0501 450.567 29.5025 96.1573 GPRESSURE: 465080 -179.127 -3.95127 435.717 -295.063 -182.435 91.6855 317.061 6.44917 125.262 PRESSAVG: 465080 42.2182 47.1842 112.457 -37.2715 58.4418 -13.8405 94.0735 -23.8822 -18.1014 GPRESSAVG: 465080 37.0992 42.6914 119.109 -39.6768 65.3548 0.132742 84.6321 -32.342 -19.1142 TIMING: 465080 CPU: 1483.15, 0.00312498/step Wall: 1483.15, 0.00312498/step, 0.0303123 hours remaining, 238.992188 MB of memory in use. ENERGY: 465080 3942.7142 20337.1131 14583.4386 261.5347 -203021.4702 2895.2677 120.3019 0.0000 52051.1363 -108829.9637 299.1386 -160881.1000 -108470.1548 298.6772 -115.5237 -78.7667 765100.9793 27.5195 27.7799 PRESSURE: 465120 308.637 -99.8071 67.7192 -195.128 165.817 151.55 55.3407 95.1424 -41.5914 GPRESSURE: 465120 320.703 62.8739 8.61321 -143.634 147.464 166.199 181.591 95.2024 19.0238 PRESSAVG: 465120 -117.722 19.061 -37.3658 -82.5019 37.7795 20.409 -27.524 -32.8628 -10.5034 GPRESSAVG: 465120 -112.942 25.6178 -42.1169 -75.0104 31.9538 10.4138 -9.28529 -20.0527 -8.89398 TIMING: 465120 CPU: 1483.27, 0.00311744/step Wall: 1483.27, 0.00311744/step, 0.0302045 hours remaining, 238.992188 MB of memory in use. ENERGY: 465120 3907.6679 20543.8506 14585.8700 239.6429 -203099.8341 3125.1156 116.5548 0.0000 51834.0872 -108747.0451 297.8912 -160581.1323 -108392.0872 298.5212 144.2873 162.3971 764992.1613 -30.1486 -29.9608 PRESSURE: 465160 -168.109 245.678 -107.524 184.541 69.2598 200.573 -165.353 159.617 39.8694 GPRESSURE: 465160 -85.5813 195.791 -132.036 28.0561 72.0919 135.229 -232.726 184.63 42.4063 PRESSAVG: 465160 -86.5243 46.0951 30.6464 -33.8469 80.2884 92.926 -17.9593 56.77 8.49274 GPRESSAVG: 465160 -87.402 33.9907 26.0786 -33.7201 86.3612 97.5742 -27.6104 62.2387 4.13765 TIMING: 465160 CPU: 1483.4, 0.00310357/step Wall: 1483.4, 0.00310357/step, 0.0300357 hours remaining, 238.992188 MB of memory in use. ENERGY: 465160 3955.6394 20503.7145 14555.0834 260.5414 -203012.2665 2747.5344 116.1458 0.0000 52072.9079 -108800.6997 299.2637 -160873.6076 -108433.9983 299.1364 -19.6600 9.6390 763861.9358 0.7523 1.0323 PRESSURE: 465200 141.88 41.1927 -72.3591 -17.1523 150.581 59.6159 -109.997 19.7096 -69.7079 GPRESSURE: 465200 153.653 142.755 -26.6289 39.5135 134.9 95.8177 -203.114 179.778 13.6237 PRESSAVG: 465200 -19.4108 65.6474 -11.0613 13.5865 3.91203 142.221 -67.4694 95.6173 13.0701 GPRESSAVG: 465200 -12.8194 70.3264 -4.38056 10.0323 -2.84973 133.133 -71.6134 92.0705 13.7484 TIMING: 465200 CPU: 1483.52, 0.00312667/step Wall: 1483.52, 0.00312667/step, 0.0302244 hours remaining, 238.992188 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: 465200 3994.6800 20376.8191 14615.4876 255.2690 -203402.1687 3231.8084 116.3412 0.0000 51962.2863 -108849.4772 298.6280 -160811.7635 -108506.1277 298.8368 74.2511 100.7255 763961.6924 -0.8095 -0.6402 PRESSURE: 465240 431.3 123.13 9.2531 74.3022 -4.30393 121.981 -10.3302 134.423 151.576 GPRESSURE: 465240 406.552 53.8872 -88.699 -6.00872 131.974 83.008 -61.4921 170.82 125.099 PRESSAVG: 465240 -11.8437 87.3854 -118.587 33.1968 35.1713 66.5267 -136.523 52.3367 -34.7111 GPRESSAVG: 465240 -16.595 86.5505 -127.726 36.6552 42.8375 73.1137 -128.104 52.9512 -39.2197 TIMING: 465240 CPU: 1483.65, 0.00311786/step Wall: 1483.65, 0.00311786/step, 0.0301047 hours remaining, 238.992188 MB of memory in use. ENERGY: 465240 3921.3602 20461.1007 14572.4236 240.7033 -203430.1569 3198.1566 119.0281 0.0000 51925.2949 -108992.0896 298.4154 -160917.3845 -108637.7633 298.6978 192.8574 221.2082 765078.1749 -3.7945 -4.3257 PRESSURE: 465280 -304.445 19.6859 -102.093 -11.7905 176.695 -18.7726 -132.551 2.06593 288.48 GPRESSURE: 465280 -233.103 112.322 -56.5123 -98.1378 159.577 -176.063 -147.287 -27.6253 326.301 PRESSAVG: 465280 69.2264 24.9279 1.97429 -16.6028 49.2698 -64.2741 -22.8174 -45.9425 3.5533 GPRESSAVG: 465280 69.1165 17.0474 6.33549 -19.1223 45.4685 -73.3105 -22.478 -50.7883 6.9752 TIMING: 465280 CPU: 1483.77, 0.00310851/step Wall: 1483.77, 0.00310851/step, 0.0299798 hours remaining, 238.992188 MB of memory in use. ENERGY: 465280 3884.6018 20500.6577 14541.3368 262.1350 -203440.7272 3236.9292 116.5001 0.0000 51774.4250 -109124.1417 297.5483 -160898.5667 -108764.9842 298.1533 53.5769 84.2580 763381.7494 40.6832 40.5201 PRESSURE: 465320 82.6931 142.662 27.3455 112.011 -35.0966 -11.0826 -13.9085 -32.5888 -360.074 GPRESSURE: 465320 168.25 95.0299 114.962 117.815 -50.9255 -8.73207 -190.526 -23.4851 -375.97 PRESSAVG: 465320 26.2515 14.4979 78.4186 -13.1911 -53.6723 -119.867 43.0575 -114.68 -18.3115 GPRESSAVG: 465320 21.2907 28.7862 80.3131 -16.5127 -54.4854 -108.625 33.5189 -114.401 -14.0466 TIMING: 465320 CPU: 1483.9, 0.0031134/step Wall: 1483.9, 0.0031134/step, 0.0299924 hours remaining, 238.992188 MB of memory in use. ENERGY: 465320 4040.8761 20419.7022 14624.5176 230.8692 -203381.5169 3041.3166 114.0218 0.0000 51723.8819 -109186.3316 297.2579 -160910.2135 -108829.5135 297.3960 -104.1591 -86.2153 763880.4975 -15.2441 -15.7471 PRESSURE: 465360 124.95 -158.591 41.7002 -171.52 -159.455 -200.429 -20.9637 -196.784 -610.524 GPRESSURE: 465360 181.919 -122.592 40.8549 -209.002 -131.178 -188.782 79.6341 -119.227 -597.871 PRESSAVG: 465360 46.7777 46.4573 2.26768 21.3413 -16.1172 -8.59511 -47.5494 -28.4333 -42.9475 GPRESSAVG: 465360 49.9126 34.7295 4.8061 26.4834 -16.3141 -9.62156 -33.8962 -41.2964 -46.7483 TIMING: 465360 CPU: 1484.02, 0.00309931/step Wall: 1484.02, 0.00309931/step, 0.0298222 hours remaining, 238.992188 MB of memory in use. ENERGY: 465360 3941.5626 20463.9066 14531.9162 265.3993 -203073.1916 2860.5406 108.6834 0.0000 51791.7983 -109109.3845 297.6482 -160901.1829 -108740.1801 297.8069 -215.0096 -182.3765 764283.8539 -4.0957 -4.3833 PRESSURE: 465400 454.794 2.02335 135.911 -9.73413 -10.2043 -96.7178 84.54 -133.119 77.4548 GPRESSURE: 465400 427.431 96.1109 250.171 94.5498 15.7359 -67.9516 91.8326 -72.4838 156.125 PRESSAVG: 465400 -30.4927 -42.5005 77.9163 -56.7993 4.90794 -41.4013 19.2539 -57.0644 37.6014 GPRESSAVG: 465400 -27.8905 -32.6971 78.8625 -56.6135 4.53626 -41.4638 11.2909 -45.7037 36.0964 TIMING: 465400 CPU: 1484.15, 0.00313159/step Wall: 1484.15, 0.0031316/step, 0.0300981 hours remaining, 238.992188 MB of memory in use. ENERGY: 465400 3960.8644 20476.1635 14505.7395 242.1780 -203574.0547 3327.7814 110.5274 0.0000 51883.1127 -109067.6878 298.1730 -160950.8005 -108714.7342 297.7569 174.0149 199.7639 763096.8538 4.0055 4.2474 PRESSURE: 465440 -76.4156 -32.1316 -107.956 -27.649 100.316 59.8728 -166.533 -16.7353 260.55 GPRESSURE: 465440 3.69795 -62.6842 -106.845 -105.705 133.208 10.3255 -179.58 -102.473 225.005 PRESSAVG: 465440 -39.1125 -57.1308 99.0414 -57.8909 131.854 -7.64765 42.1251 -61.8255 16.9199 GPRESSAVG: 465440 -42.8611 -48.8929 91.2045 -65.0355 133.594 -15.72 49.5394 -57.243 17.9059 TIMING: 465440 CPU: 1484.27, 0.0030978/step Wall: 1484.27, 0.0030978/step, 0.0297389 hours remaining, 238.992188 MB of memory in use. ENERGY: 465440 3953.2997 20329.5370 14615.8818 269.8113 -203531.3794 3179.5957 121.1526 0.0000 52143.5001 -108918.6012 299.6694 -161062.1014 -108550.5264 298.3489 94.8168 120.6370 763803.2919 36.5538 36.2130 PRESSURE: 465480 -419.259 -143.042 -135.832 -106.347 -80.0906 -10.5158 -157.191 -39.3705 -382.043 GPRESSURE: 465480 -376.756 -222.223 -67.7899 -24.7728 5.87795 -92.1849 -137.913 -4.31341 -446.029 PRESSAVG: 465480 -31.5146 -16.9662 19.6625 1.23958 39.0935 12.5322 -20.7695 -43.4074 -17.8722 GPRESSAVG: 465480 -35.7552 -31.2401 29.6449 0.112753 39.944 10.4505 -35.0266 -45.9257 -13.5025 TIMING: 465480 CPU: 1484.39, 0.00309701/step Wall: 1484.39, 0.00309701/step, 0.0296968 hours remaining, 238.992188 MB of memory in use. ENERGY: 465480 4041.8061 20571.0731 14558.0955 235.6162 -202900.1332 2697.0903 124.5356 0.0000 51790.5635 -108881.3529 297.6411 -160671.9164 -108530.7550 298.7478 -293.7973 -272.3026 765119.3583 -3.4311 -3.1046 PRESSURE: 465520 -350.155 -194.649 106.099 -193.529 -162.138 80.4897 128.239 98.1927 -372.983 GPRESSURE: 465520 -260.397 -225.347 103.4 -128.825 -168.707 128.032 18.8973 139.436 -379.382 PRESSAVG: 465520 -31.4191 -45.5958 101.212 -29.4017 83.1527 13.7554 103.195 9.00757 27.553 GPRESSAVG: 465520 -29.0938 -36.5676 94.098 -34.5436 82.4747 20.1384 110.293 5.72593 25.103 TIMING: 465520 CPU: 1484.52, 0.00312417/step Wall: 1484.52, 0.00312417/step, 0.0299226 hours remaining, 238.992188 MB of memory in use. ENERGY: 465520 3954.7553 20475.8026 14570.9808 249.4098 -203478.0799 3197.8088 122.7523 0.0000 51901.8303 -109004.7402 298.2805 -160906.5705 -108652.1605 297.7020 -295.0921 -269.4953 764939.2710 26.4289 26.1613 PRESSURE: 465560 -216.872 -26.6382 71.016 -27.4622 -279.299 130.059 84.8209 192.126 -173.416 GPRESSURE: 465560 -246.467 -26.7301 85.3061 155.163 -230.76 62.0834 35.5298 121.536 -111.073 PRESSAVG: 465560 -6.87852 24.7449 34.5948 26.58 -45.0513 11.8333 57.6739 60.7895 -12.5047 GPRESSAVG: 465560 -6.17197 18.0674 30.6903 37.606 -46.812 11.2068 63.9039 53.0164 -9.66116 TIMING: 465560 CPU: 1484.64, 0.00310651/step Wall: 1484.64, 0.00310651/step, 0.029719 hours remaining, 238.992188 MB of memory in use. ENERGY: 465560 4033.4233 20602.0515 14555.6488 243.3763 -202988.4157 2801.2635 122.7501 0.0000 51629.2657 -109000.6367 296.7141 -160629.9024 -108652.8386 298.3373 -223.1959 -196.1001 765315.7200 -21.4782 -20.8817 PRESSURE: 465600 -84.0928 -50.411 61.8511 -92.2666 240.704 -129.145 25.7063 -71.9447 135.559 GPRESSURE: 465600 -16.2569 -77.9189 45.8688 -73.078 280.458 -112.205 26.2766 -40.1984 119.794 PRESSAVG: 465600 -78.9925 12.693 90.1028 -11.953 12.1616 13.3297 79.5199 75.7559 -57.6068 GPRESSAVG: 465600 -77.811 16.7093 93.8192 -17.6567 8.94393 17.6855 84.2702 84.4176 -56.9625 TIMING: 465600 CPU: 1484.77, 0.00308468/step Wall: 1484.77, 0.00308468/step, 0.0294758 hours remaining, 238.992188 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: 465600 3942.9039 20508.7381 14632.6781 240.9171 -203159.5635 3016.3649 109.0340 0.0000 51710.5460 -108998.3813 297.1812 -160708.9274 -108649.2503 298.1458 97.3901 127.9984 765009.9140 -41.4792 -41.9432 PRESSURE: 465640 289.403 37.3476 -19.0789 -3.06439 321.384 292.171 -88.0374 281.89 165.217 GPRESSURE: 465640 277.704 101.603 -107.271 47.4424 385.278 283.679 -33.353 171.403 184.089 PRESSAVG: 465640 -34.1067 63.8843 85.2984 25.0695 145.618 -32.8235 17.9702 -3.10728 44.5039 GPRESSAVG: 465640 -28.5509 58.0439 80.3426 38.5054 146.079 -37.0967 15.7474 -7.69477 39.0217 TIMING: 465640 CPU: 1484.89, 0.00313166/step Wall: 1484.89, 0.00313166/step, 0.02989 hours remaining, 238.992188 MB of memory in use. ENERGY: 465640 3907.6919 20358.5388 14521.9833 247.8431 -203291.4059 3173.7303 111.5924 0.0000 52066.5503 -108903.4758 299.2272 -160970.0261 -108546.2161 298.2512 258.6679 282.3571 764684.5981 52.0050 52.1831 PRESSURE: 465680 -76.4204 184.549 28.2463 188.41 -117.97 -95.0043 -63.9998 -150.831 65.2382 GPRESSURE: 465680 -19.1557 129.541 101.521 80.1019 -68.7957 14.8956 -103.489 -253.028 19.7472 PRESSAVG: 465680 -73.0841 72.1505 84.7285 51.417 3.24103 70.4756 18.7118 26.1375 10.2346 GPRESSAVG: 465680 -75.5348 71.1554 90.0066 42.9171 9.64169 73.7515 9.44056 32.0305 7.31021 TIMING: 465680 CPU: 1485.02, 0.00312703/step Wall: 1485.02, 0.00312703/step, 0.029811 hours remaining, 238.992188 MB of memory in use. ENERGY: 465680 4049.4553 20452.3436 14477.9946 268.3926 -203321.2163 3073.1027 124.1131 0.0000 52042.2366 -108833.5778 299.0874 -160875.8144 -108470.5481 299.0336 -43.0506 -22.7347 763959.9753 -19.8695 -19.5276 PRESSURE: 465720 -64.1308 -147.838 112.431 -126.81 9.87555 -99.1911 82.4031 -84.2893 -9.12109 GPRESSURE: 465720 -29.5503 -241.534 132.54 -89.5495 10.2574 -62.7528 17.3897 -102.691 56.4144 PRESSAVG: 465720 4.78494 42.2088 142.931 55.0309 -29.5859 62.1093 76.0733 32.4795 -49.1941 GPRESSAVG: 465720 5.76708 44.527 143.844 53.9788 -34.6244 68.9039 85.4273 29.0825 -44.5453 TIMING: 465720 CPU: 1485.14, 0.00311511/step Wall: 1485.14, 0.00311511/step, 0.0296627 hours remaining, 238.992188 MB of memory in use. ENERGY: 465720 3954.3281 20456.9960 14505.2242 272.9321 -203139.4711 3032.6023 117.5467 0.0000 52050.1890 -108749.6527 299.1332 -160799.8417 -108380.7015 299.3390 -21.1254 12.3739 762801.5840 -24.6650 -24.4675 PRESSURE: 465760 -92.7937 -1.73498 25.4856 10.0069 -81.6709 -108.005 43.9577 -69.5229 -134.944 GPRESSURE: 465760 -45.9736 -70.2639 -18.0397 2.96473 -43.1947 -104.46 165.67 -146.993 -121.191 PRESSAVG: 465760 67.6853 -54.5425 131.423 -40.3432 64.9705 -108.029 133.391 -63.1765 -0.900625 GPRESSAVG: 465760 58.4079 -62.2513 127.007 -37.8249 73.316 -121.667 125.141 -64.4393 -1.28093 TIMING: 465760 CPU: 1485.27, 0.0031361/step Wall: 1485.27, 0.0031361/step, 0.0298278 hours remaining, 238.992188 MB of memory in use. ENERGY: 465760 3948.8623 20506.5924 14509.8042 246.4207 -202997.0423 3018.5986 116.3415 0.0000 51826.1520 -108824.2705 297.8456 -160650.4226 -108465.6512 299.0637 -103.1362 -70.1196 762918.9250 43.9184 43.4810 PRESSURE: 465800 -238.786 110.193 -22.8374 105.315 -243.375 9.54552 9.25667 22.2842 -118.956 GPRESSURE: 465800 -191.818 45.2913 23.7365 95.1521 -220.316 20.7242 -13.2667 -48.8452 -92.571 PRESSAVG: 465800 -70.201 -88.6963 -4.6688 -80.2871 20.1944 -125.203 16.0409 -91.7847 42.7696 GPRESSAVG: 465800 -64.0201 -76.8192 0.443232 -74.6929 16.6938 -111.878 23.912 -84.866 40.5082 TIMING: 465800 CPU: 1485.39, 0.00312326/step Wall: 1485.39, 0.00312326/step, 0.029671 hours remaining, 238.992188 MB of memory in use. ENERGY: 465800 3981.4821 20535.7592 14509.6922 250.8064 -203316.5193 2961.4929 107.9091 0.0000 52179.3403 -108790.0371 299.8754 -160969.3774 -108426.6620 299.2718 -200.3723 -168.2352 763189.9872 -2.4124 -2.2727 PRESSURE: 465840 79.3548 -33.889 -49.0609 -77.7479 -71.0161 -95.3069 19.871 -173.302 62.9698 GPRESSURE: 465840 55.7813 -63.1695 -67.1736 -82.1924 -37.2376 -66.4819 5.19528 -142.034 130.658 PRESSAVG: 465840 49.0145 -61.7073 -38.3772 -82.5342 -90.4081 -50.2958 8.04591 -86.6167 82.4823 GPRESSAVG: 465840 46.151 -66.0765 -39.075 -91.389 -88.0644 -51.2364 2.32664 -95.2678 82.9903 TIMING: 465840 CPU: 1485.52, 0.00313369/step Wall: 1485.52, 0.00313368/step, 0.0297352 hours remaining, 238.992188 MB of memory in use. ENERGY: 465840 4043.7845 20504.2032 14602.6327 248.6813 -203414.0131 3064.4621 110.8852 0.0000 52153.4071 -108685.9569 299.7263 -160839.3640 -108332.1103 299.8030 23.7695 49.7338 763755.7408 13.6962 13.6923 PRESSURE: 465880 291.417 33.8862 219.726 -55.7203 -211.114 -5.61368 321.441 -89.3879 -109.103 GPRESSURE: 465880 209.866 61.5507 63.0327 51.4017 -136.919 -49.2409 406.583 -34.3667 -30.4838 PRESSAVG: 465880 -50.3875 21.3711 -47.3056 -47.7311 5.63624 0.0507606 42.795 -83.4559 -40.1398 GPRESSAVG: 465880 -47.8146 19.9499 -38.9637 -37.4668 8.20193 -13.0071 40.0448 -78.3492 -43.7706 TIMING: 465880 CPU: 1485.64, 0.00310681/step Wall: 1485.64, 0.0031068/step, 0.0294456 hours remaining, 238.992188 MB of memory in use. ENERGY: 465880 3961.0266 20574.3416 14500.6191 261.4765 -203114.3667 3093.5455 109.3608 0.0000 51938.2717 -108675.7250 298.4900 -160613.9966 -108327.4337 298.7763 -9.5999 14.1544 764861.6927 -28.2970 -27.7944 PRESSURE: 465920 -364.881 53.4952 -54.9028 15.9951 -145.486 204.749 -21.4154 83.7544 -197.182 GPRESSURE: 465920 -239.399 -38.382 -73.9148 44.814 -168.163 203.914 2.33736 124.693 -216.772 PRESSAVG: 465920 -3.07156 19.3764 -11.9781 -54.4173 21.5052 187.787 73.2714 85.4843 43.7612 GPRESSAVG: 465920 -4.16547 18.7238 -18.8903 -51.9783 22.6268 185.121 74.1306 91.0229 40.2626 TIMING: 465920 CPU: 1485.77, 0.00312033/step Wall: 1485.77, 0.00312033/step, 0.0295391 hours remaining, 238.992188 MB of memory in use. ENERGY: 465920 4027.6208 20592.0880 14531.1521 239.6483 -203140.0613 3023.6009 111.5001 0.0000 51853.3002 -108761.1511 298.0016 -160614.4512 -108399.7701 298.7429 -235.8495 -208.1114 765227.1124 20.7316 19.5747 PRESSURE: 465960 16.3887 9.92082 -41.9809 13.5188 -82.427 -35.988 -80.5577 -127.008 357.25 GPRESSURE: 465960 20.9272 18.5097 -27.2475 -115.884 44.3784 56.1044 -131.781 -124.86 313.09 PRESSAVG: 465960 -19.5405 -19.8456 -39.3041 -29.1429 100.927 133.148 -46.9592 22.9715 -23.3321 GPRESSAVG: 465960 -14.5399 -22.1053 -44.5801 -37.4022 96.912 139.854 -42.2361 18.2352 -21.0435 TIMING: 465960 CPU: 1485.89, 0.00312887/step Wall: 1485.89, 0.00312887/step, 0.0295852 hours remaining, 238.992188 MB of memory in use. ENERGY: 465960 4028.5086 20511.6125 14559.0304 250.1876 -203109.9706 2964.6818 119.1236 0.0000 51947.9226 -108728.9034 298.5454 -160676.8261 -108367.7832 298.9777 97.0705 126.1320 764133.3772 19.3515 20.4429 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 466000 WRITING COORDINATES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART COORDINATES PRESSURE: 466000 57.9076 -76.421 284.611 -61.4014 -26.3001 -120.758 263.479 -212.365 2.17396 GPRESSURE: 466000 51.8734 -116.56 239.294 -36.9089 -46.0406 -129.624 208.858 -163.305 105.859 PRESSAVG: 466000 -19.1366 -80.4602 29.9979 -72.8352 40.4495 -16.099 -7.67454 -98.646 -25.3117 GPRESSAVG: 466000 -24.8382 -80.9606 25.5097 -75.429 34.7927 -14.0532 -16.346 -102.819 -14.0958 TIMING: 466000 CPU: 1486.08, 0.00479711/step Wall: 1486.08, 0.00479711/step, 0.045306 hours remaining, 238.992188 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: 466000 4010.7701 20446.3222 14541.2191 248.6630 -203391.1167 3101.2909 111.8194 0.0000 52159.6719 -108771.3600 299.7624 -160931.0319 -108406.9690 298.4846 11.2605 37.2306 763958.7346 -1.3329 -1.3805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 466000 WRITING VELOCITIES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 466040 -349.853 118.88 42.2045 128.055 156.636 120.046 9.05869 -20.7599 359.757 GPRESSURE: 466040 -275.556 93.4343 143.954 106.285 127.097 86.451 114.38 43.0203 391.614 PRESSAVG: 466040 -23.8898 -55.0145 96.2319 -41.0363 -12.7365 111.275 72.2273 -0.232196 27.9492 GPRESSAVG: 466040 -20.8658 -58.8011 109.357 -42.1952 -8.37044 116.881 76.0164 3.11397 20.7928 TIMING: 466040 CPU: 1486.24, 0.00394795/step Wall: 1486.24, 0.00394795/step, 0.0372424 hours remaining, 238.992188 MB of memory in use. ENERGY: 466040 3996.2578 20512.8640 14519.4508 227.2453 -202757.5539 2882.7053 110.0365 0.0000 51749.8171 -108759.1772 297.4069 -160508.9943 -108397.1282 298.5102 55.5133 81.0516 764572.0173 -2.8923 -2.8145 PRESSURE: 466080 -133.218 -134.412 -85.1762 -118.69 107.265 -157.181 -59.0979 -207.694 -1.88224 GPRESSURE: 466080 -64.4372 -143.519 -138.857 -148.904 150.836 -174.951 -4.72341 -211.712 -40.7132 PRESSAVG: 466080 52.2376 -19.3345 31.0309 -14.4212 -6.08982 13.3249 36.5556 -86.7773 18.8571 GPRESSAVG: 466080 51.8288 -10.9982 18.426 -7.14667 -2.29357 15.5926 48.6193 -91.0229 15.8788 TIMING: 466080 CPU: 1486.37, 0.0031252/step Wall: 1486.37, 0.0031252/step, 0.0294463 hours remaining, 238.992188 MB of memory in use. ENERGY: 466080 3997.0999 20450.7639 14540.4440 237.9934 -203027.4388 2958.1831 104.7918 0.0000 52030.0170 -108708.1457 299.0172 -160738.1627 -108343.8866 298.2533 -9.2782 15.2286 764213.7810 21.6683 21.8047 PRESSURE: 466120 255.941 95.39 -259.236 112.208 -130.221 -154.671 -189.693 -115.191 62.8737 GPRESSURE: 466120 187.792 155.036 -243.114 34.8152 -35.342 -137.293 -193.558 -66.639 126.243 PRESSAVG: 466120 -41.3153 -32.7955 -84.7394 -13.0322 5.86492 -26.788 -33.2325 -26.4167 -28.1339 GPRESSAVG: 466120 -42.7236 -30.0302 -81.5841 -16.9972 5.28609 -27.5309 -38.9102 -20.4061 -26.6339 TIMING: 466120 CPU: 1486.49, 0.00316347/step Wall: 1486.49, 0.00316347/step, 0.0297718 hours remaining, 238.992188 MB of memory in use. ENERGY: 466120 3994.5284 20267.0828 14559.5310 249.3598 -202843.0860 2890.4584 111.5617 0.0000 51990.3079 -108780.2559 298.7890 -160770.5639 -108412.4463 298.6528 62.8646 92.8974 764430.5152 -21.1948 -21.3572 PRESSURE: 466160 204.674 -4.85754 96.322 7.54069 362.477 -67.3564 109.798 -59.45 -5.35292 GPRESSURE: 466160 242.115 -23.8898 133.627 -41.798 308.029 -54.7132 77.4475 29.1875 82.4268 PRESSAVG: 466160 14.9666 8.17192 -126.076 17.3066 -124.779 -58.5543 -71.0667 -23.3327 -50.1877 GPRESSAVG: 466160 16.1801 5.34199 -118.834 15.2232 -127.186 -71.1637 -77.9298 -17.9693 -48.869 TIMING: 466160 CPU: 1486.62, 0.00313879/step Wall: 1486.62, 0.00313879/step, 0.0295046 hours remaining, 238.992188 MB of memory in use. ENERGY: 466160 3898.1389 20424.8407 14580.4919 251.4006 -203087.7023 3111.0702 110.2561 0.0000 51900.6325 -108810.8714 298.2736 -160711.5039 -108446.4942 298.0851 187.2661 210.8568 763891.1950 -53.3333 -53.2917 PRESSURE: 466200 129.5 -24.6319 19.0209 -15.1666 -73.0795 96.1634 5.15982 63.1525 -177.557 GPRESSURE: 466200 90.5551 -41.7237 16.3566 116.432 -3.5776 210.407 182.23 119.481 -138.506 PRESSAVG: 466200 86.7358 19.0256 1.70583 23.5058 57.9428 53.45 -8.40261 32.9061 25.2785 GPRESSAVG: 466200 84.8417 12.4895 3.5931 21.1704 58.0373 65.1816 -7.02704 24.089 27.3323 TIMING: 466200 CPU: 1486.74, 0.00314423/step Wall: 1486.74, 0.00314423/step, 0.0295208 hours remaining, 238.992188 MB of memory in use. ENERGY: 466200 4000.3030 20429.9010 14530.5205 246.7799 -202879.6812 2818.9394 117.3481 0.0000 51836.0684 -108899.8208 297.9026 -160735.8893 -108545.3712 297.9788 -40.3789 -17.1762 763560.4500 56.6524 56.7371 PRESSURE: 466240 144.475 196.831 45.1123 234.866 1.98201 270.024 -0.651152 147.1 6.32363 GPRESSURE: 466240 172.573 183.282 40.9305 224.593 19.0709 252.075 -163.016 110.502 41.6368 PRESSAVG: 466240 12.756 -3.75331 38.335 17.8219 -26.1106 210.997 17.0097 123.589 -79.5988 GPRESSAVG: 466240 17.1086 6.4232 42.3886 23.8821 -27.7757 200.03 12.4685 123.851 -81.3036 TIMING: 466240 CPU: 1486.87, 0.00314241/step Wall: 1486.87, 0.00314241/step, 0.0294688 hours remaining, 238.992188 MB of memory in use. ENERGY: 466240 3979.1011 20388.6578 14496.8605 263.4748 -203067.5336 3132.9137 122.1997 0.0000 51745.3974 -108938.9286 297.3815 -160684.3260 -108580.6882 298.1703 50.9270 77.7601 763962.8050 -30.9845 -30.6569 PRESSURE: 466280 182.75 113.038 52.0669 139.039 444.856 199.926 -34.001 201.076 41.5435 GPRESSURE: 466280 168.169 92.7744 148.459 164.182 538.033 232.539 -159.283 115.186 55.4409 PRESSAVG: 466280 35.1321 80.9784 96.301 114.381 -22.1426 101.999 20.8714 40.7446 23.5047 GPRESSAVG: 466280 30.6836 67.8333 93.7636 112.728 -17.5596 99.6038 24.0843 50.1936 21.8229 TIMING: 466280 CPU: 1486.99, 0.00312877/step Wall: 1486.99, 0.00312878/step, 0.0293062 hours remaining, 238.992188 MB of memory in use. ENERGY: 466280 4060.4915 20348.2582 14562.9034 271.3524 -203811.7389 3681.7805 115.4602 0.0000 51885.6887 -108885.8041 298.1878 -160771.4928 -108532.6940 298.1327 223.0497 253.8811 762626.3803 12.1647 11.6490 PRESSURE: 466320 291.453 -46.2884 267.642 7.76238 13.2045 -126.76 144.99 -14.6764 -64.558 GPRESSURE: 466320 390.838 55.2558 254.936 134.988 12.598 -159.822 186.693 58.5574 -64.3826 PRESSAVG: 466320 -43.4477 -21.789 144.232 16.5732 141.475 -70.7983 54.3969 -23.3502 -34.1637 GPRESSAVG: 466320 -42.5009 -16.2828 141.831 24.8007 142.618 -55.0769 51.4192 -35.9971 -37.3498 TIMING: 466320 CPU: 1487.12, 0.00311108/step Wall: 1487.12, 0.00311108/step, 0.0291059 hours remaining, 238.992188 MB of memory in use. ENERGY: 466320 3960.4412 20460.1940 14513.5982 268.1378 -203050.0041 2980.9174 111.6239 0.0000 51917.2269 -108837.8646 298.3690 -160755.0915 -108486.1744 298.4928 80.0333 113.0177 763153.9129 21.2877 20.9225 PRESSURE: 466360 -191.834 -152.161 192.245 -113.38 -230.637 -47.8449 52.2312 42.41 -270.082 GPRESSURE: 466360 -191.361 -232.484 160.657 -112.172 -182.016 56.4691 -18.4912 -92.1516 -254.153 PRESSAVG: 466360 17.1453 -4.85186 111.67 46.9166 -63.09 -37.4761 -42.8885 71.7474 15.927 GPRESSAVG: 466360 16.3597 6.4602 106.885 33.1286 -68.6448 -44.9659 -31.6526 75.6758 22.4601 TIMING: 466360 CPU: 1487.24, 0.00310876/step Wall: 1487.24, 0.00310876/step, 0.0290496 hours remaining, 238.992188 MB of memory in use. ENERGY: 466360 4121.6893 20480.1241 14604.7136 244.2412 -203085.7612 2717.2198 117.8436 0.0000 51909.5542 -108890.3754 298.3249 -160799.9296 -108518.2389 298.6430 -230.8511 -209.1764 763570.0614 -10.0059 -9.9417 PRESSURE: 466400 -286.92 102.08 -102.786 86.6428 -234.514 95.9468 -99.2586 37.7467 -104.585 GPRESSURE: 466400 -236.729 158.461 34.2556 81.7821 -235.645 81.1172 -101.544 22.7684 -60.3116 PRESSAVG: 466400 -44.2324 -2.73694 96.1891 2.39759 -28.4202 -20.796 30.3226 -6.6387 -10.5748 GPRESSAVG: 466400 -41.7037 -5.28675 93.4155 -0.532737 -33.6978 -21.2542 29.0629 0.899223 -8.03847 TIMING: 466400 CPU: 1487.37, 0.00309462/step Wall: 1487.37, 0.00309462/step, 0.0288832 hours remaining, 238.992188 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: 466400 4015.9012 20282.1464 14516.3728 251.8007 -202758.5462 2719.3261 115.4163 0.0000 51838.6399 -109018.9427 297.9174 -160857.5827 -108656.3311 297.8571 -208.6732 -177.5620 764420.0549 -27.7425 -27.8133 PRESSURE: 466440 -192.575 85.902 -269.907 61.4187 -166.635 162.009 -182.214 -36.0509 33.7655 GPRESSURE: 466440 -96.5398 25.8637 -216.577 97.6188 -177.154 168.169 -253.615 -55.8304 36.2295 PRESSAVG: 466440 -5.14499 -23.5759 -5.38099 -43.8092 21.3852 89.8299 46.685 -38.3454 15.0903 GPRESSAVG: 466440 -8.98204 -19.241 2.84005 -35.9623 29.8614 92.776 41.7472 -50.5437 10.3284 TIMING: 466440 CPU: 1487.49, 0.00312112/step Wall: 1487.49, 0.00312112/step, 0.0290958 hours remaining, 238.992188 MB of memory in use. ENERGY: 466440 4016.1092 20395.9632 14603.6694 236.4556 -203155.9806 2802.4689 124.9839 0.0000 51986.5759 -108989.7544 298.7676 -160976.3303 -108633.7523 298.3124 -108.4814 -79.1549 763843.2791 10.4435 10.4026 PRESSURE: 466480 189.918 128.286 9.77711 106.753 -91.0994 398.07 123.41 173.258 -0.305935 GPRESSURE: 466480 132.583 141.217 24.9372 46.8103 13.5836 499.973 196.954 183.278 36.7228 PRESSAVG: 466480 118.092 31.6006 -128.98 12.2295 -95.6674 209.044 -34.8699 -13.9568 25.1484 GPRESSAVG: 466480 112.839 17.8153 -133.254 11.4244 -94.2602 208.395 -36.9613 -13.2448 29.2053 TIMING: 466480 CPU: 1487.62, 0.0031215/step Wall: 1487.62, 0.0031215/step, 0.0290646 hours remaining, 238.992188 MB of memory in use. ENERGY: 466480 4015.4328 20376.8468 14599.2369 241.4592 -203049.2178 2841.4858 126.2798 0.0000 51827.1635 -109021.3130 297.8514 -160848.4765 -108669.5830 298.1041 32.8376 60.9631 764050.9990 15.8576 15.9281 PRESSURE: 466520 220.407 151.204 67.0472 129.05 -85.7014 -141.744 164.544 -306.244 -62.9094 GPRESSURE: 466520 263.435 179.061 77.0588 97.9477 -54.7326 -159.226 304.015 -324.595 -79.3547 PRESSAVG: 466520 -0.613411 89.0514 -20.6409 60.4339 -30.8364 68.3341 95.3781 -124.496 -48.873 GPRESSAVG: 466520 4.70087 99.967 -22.0276 65.4318 -27.8212 72.7534 98.5816 -116.962 -55.804 TIMING: 466520 CPU: 1487.74, 0.00312027/step Wall: 1487.74, 0.00312028/step, 0.0290186 hours remaining, 238.992188 MB of memory in use. ENERGY: 466520 4023.6717 20440.5917 14522.1500 250.8287 -203326.2787 3049.8945 112.9607 0.0000 51907.8532 -109018.3283 298.3151 -160926.1815 -108646.6207 297.7390 23.9322 43.1158 763328.1595 -26.7743 -26.3081 PRESSURE: 466560 99.5439 47.8282 127.219 47.3777 -191.664 -213.301 180.947 -306.524 -83.9612 GPRESSURE: 466560 249.205 97.1649 179.518 94.4404 -212.06 -151.737 14.2293 -355.44 -142.557 PRESSAVG: 466560 -0.508657 66.3572 33.5738 59.7612 -80.4916 -45.4715 109.258 -180.32 -46.724 GPRESSAVG: 466560 6.60833 66.6679 33.2061 48.0081 -87.9003 -52.3957 109.325 -190.277 -44.7576 TIMING: 466560 CPU: 1487.87, 0.00314296/step Wall: 1487.87, 0.00314296/step, 0.0291946 hours remaining, 238.992188 MB of memory in use. ENERGY: 466560 3982.1246 20347.4778 14498.4594 247.6446 -202992.5082 2726.9456 123.3626 0.0000 51989.8602 -109076.6336 298.7864 -161066.4937 -108719.0846 298.0099 -58.6937 -35.1370 764829.3544 -42.5748 -42.0165 PRESSURE: 466600 -270.039 -66.8256 28.0826 -83.9736 73.8844 -2.43096 80.8243 -3.13396 427.478 GPRESSURE: 466600 -204.143 -148.128 84.074 -36.2036 52.9492 83.6311 118.556 -29.2124 458.867 PRESSAVG: 466600 47.5097 39.8365 -59.5863 28.7041 -46.594 -18.223 -5.70586 -53.1707 2.14303 GPRESSAVG: 466600 49.8679 39.3456 -58.895 37.3108 -44.6683 -11.8742 4.89242 -48.2361 -1.21895 TIMING: 466600 CPU: 1487.99, 0.00313809/step Wall: 1487.99, 0.00313809/step, 0.0291145 hours remaining, 238.992188 MB of memory in use. ENERGY: 466600 3999.1362 20339.9034 14470.2127 255.7639 -202972.9669 2838.4280 108.7413 0.0000 51858.8918 -109101.8896 298.0338 -160960.7814 -108747.3973 297.8359 77.1080 102.5578 764273.3585 1.0196 1.3269 PRESSURE: 466640 9.14663 -65.999 4.78337 -67.8138 235.063 116.963 -0.699474 157.641 38.1616 GPRESSURE: 466640 114.968 -4.08213 -54.3005 -68.8096 231.102 92.736 70.0323 279.043 26.9075 PRESSAVG: 466640 43.3417 -18.1722 10.9504 -28.7277 73.4864 -0.444115 24.0097 18.4953 -108.802 GPRESSAVG: 466640 37.5237 -19.1776 11.6059 -31.8264 72.2809 4.7218 11.8548 15.337 -99.191 TIMING: 466640 CPU: 1488.12, 0.0031132/step Wall: 1488.12, 0.0031132/step, 0.028849 hours remaining, 238.992188 MB of memory in use. ENERGY: 466640 3957.6437 20312.1610 14587.1720 266.5670 -203272.1395 3174.9649 122.1593 0.0000 51788.4853 -109062.9864 297.6291 -160851.4716 -108698.7799 298.0498 94.1237 124.3259 764146.2629 2.6755 3.5378 PRESSURE: 466680 240.285 382.415 58.6525 387.809 78.5061 -166.743 -1.77558 -78.4339 181.225 GPRESSURE: 466680 290.246 260.932 124.947 344.333 53.0044 -128.783 -130.957 -18.4806 229.986 PRESSAVG: 466680 -74.941 142.146 -41.6182 137.842 8.50251 23.7211 -69.3176 88.9878 60.7612 GPRESSAVG: 466680 -74.4917 133.871 -50.8548 136.521 15.042 13.589 -59.6548 96.0259 54.6936 TIMING: 466680 CPU: 1488.24, 0.00312677/step Wall: 1488.24, 0.00312677/step, 0.02894 hours remaining, 238.992188 MB of memory in use. ENERGY: 466680 3911.8931 20451.6380 14517.2948 258.7648 -202961.3671 2922.6882 123.5597 0.0000 51915.9845 -108859.5440 298.3619 -160775.5286 -108495.3735 297.8265 166.6719 191.0788 763994.2672 -1.8924 -1.5854 PRESSURE: 466720 -60.2583 74.4785 -52.0306 55.7521 -150.337 45.1731 -105.863 99.6395 -139.949 GPRESSURE: 466720 -36.9872 163.744 -97.7277 -1.10581 -32.8328 -60.7535 0.404762 -78.5389 -186.307 PRESSAVG: 466720 38.5854 -35.6533 34.136 -38.3772 -44.552 -38.0966 -26.0809 43.8431 -56.4806 GPRESSAVG: 466720 40.9466 -25.2572 45.156 -35.8994 -47.1461 -39.3859 -25.4153 35.6935 -55.2061 TIMING: 466720 CPU: 1488.37, 0.00311491/step Wall: 1488.37, 0.00311491/step, 0.0287956 hours remaining, 238.992188 MB of memory in use. ENERGY: 466720 3938.5297 20434.5364 14495.4232 248.4644 -202743.4739 2850.6136 112.9849 0.0000 51685.8161 -108977.1054 297.0391 -160662.9215 -108623.8491 297.6570 -116.8482 -85.3757 765501.9342 -20.8157 -20.4685 PRESSURE: 466760 83.6361 -179.267 32.3378 -134.941 38.3892 -104.185 21.2026 -121.918 -64.1131 GPRESSURE: 466760 109.924 -166.068 -76.8912 -124.255 11.2599 -14.9428 16.5651 -121.973 1.45748 PRESSAVG: 466760 -37.3515 33.0303 85.8065 43.4543 -36.1529 -88.0977 52.3971 -73.6423 60.702 GPRESSAVG: 466760 -36.6439 37.8251 86.8049 41.7821 -39.7779 -82.3184 42.4665 -74.4062 61.4177 TIMING: 466760 CPU: 1488.49, 0.00315099/step Wall: 1488.49, 0.00315099/step, 0.0290942 hours remaining, 238.992188 MB of memory in use. ENERGY: 466760 3988.2836 20553.0466 14484.2016 242.8148 -203175.2440 3109.5647 106.4241 0.0000 51702.7937 -108988.1150 297.1367 -160690.9087 -108630.5015 298.1036 19.3041 40.8805 765118.7382 -4.2675 -5.0014 PRESSURE: 466800 -291.808 -321.738 -112.549 -224.747 -86.3304 25.9937 -22.5285 -66.2383 70.3019 GPRESSURE: 466800 -288.343 -371.315 -108.17 -210.561 1.98926 83.1212 -33.0086 -60.9335 74.512 PRESSAVG: 466800 -20.2952 -26.7426 -26.0901 39.2535 -33.8243 -16.7937 13.9258 -78.5657 -56.9828 GPRESSAVG: 466800 -15.7396 -30.0998 -33.6213 37.7335 -36.2576 -18.1831 27.4496 -77.4277 -58.2107 TIMING: 466800 CPU: 1488.62, 0.00313119/step Wall: 1488.62, 0.00313119/step, 0.0288765 hours remaining, 238.992188 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: 466800 3970.0193 20400.7271 14532.6484 239.0560 -202845.7676 2778.9511 114.1758 0.0000 51800.5300 -109009.6598 297.6984 -160810.1899 -108647.2926 297.9543 -102.6122 -70.6138 765189.4609 -37.0341 -36.7360 PRESSURE: 466840 -394.32 5.41736 12.5766 132.047 311.139 153.88 137.344 61.2244 96.8177 GPRESSURE: 466840 -277.477 -66.4771 35.708 246.364 238.355 139.607 151.24 -24.3635 112.024 PRESSAVG: 466840 58.4411 -196.18 -55.9505 -77.0955 -86.8087 89.1552 57.416 -8.09413 -0.213989 GPRESSAVG: 466840 49.1831 -208.357 -53.5287 -68.9823 -77.1673 84.3988 62.3669 -3.95522 -1.21265 TIMING: 466840 CPU: 1488.74, 0.00315643/step Wall: 1488.74, 0.00315643/step, 0.0290742 hours remaining, 238.992188 MB of memory in use. ENERGY: 466840 3972.1759 20363.8095 14552.1937 240.3120 -203297.2242 3126.9080 119.8183 0.0000 51890.0858 -109031.9209 298.2130 -160922.0067 -108678.2602 298.2982 4.5456 24.3006 764761.2592 -9.5272 -9.7323 PRESSURE: 466880 183.286 -95.4727 102.465 -1.37414 -163.528 192.629 108.512 168.759 -234.131 GPRESSURE: 466880 266.851 -85.3317 138.664 146.48 -152.663 150.829 17.6723 159.159 -218.2 PRESSAVG: 466880 -69.2745 -99.8642 -31.0989 14.9489 33.8895 74.7465 44.8673 18.0279 -27.9903 GPRESSAVG: 466880 -56.6932 -88.3945 -32.8939 10.2885 22.1209 69.0647 29.0849 13.9533 -27.1084 TIMING: 466880 CPU: 1488.87, 0.00313502/step Wall: 1488.87, 0.00313502/step, 0.0288422 hours remaining, 238.992188 MB of memory in use. ENERGY: 466880 3967.0781 20275.8828 14490.7340 244.0437 -203555.3921 3226.1810 118.2898 0.0000 52242.7592 -108990.4236 300.2399 -161233.1827 -108626.8556 298.3631 -71.4581 -34.6710 765617.5879 -21.1251 -20.5602 PRESSURE: 466920 -86.6932 -104.504 -135.412 -107.89 33.2524 -33.7694 -202.901 11.9917 109.198 GPRESSURE: 466920 -63.2945 -146.997 -201.877 -133.025 4.8373 32.9135 -172.502 -69.1587 177.25 PRESSAVG: 466920 11.4229 -81.342 82.6053 -35.6584 -165.057 164.319 47.8499 171.595 6.05954 GPRESSAVG: 466920 1.9484 -81.6305 89.187 -39.7973 -156.157 171.783 58.1649 178.632 5.62539 TIMING: 466920 CPU: 1489, 0.0031478/step Wall: 1489, 0.0031478/step, 0.0289248 hours remaining, 238.992188 MB of memory in use. ENERGY: 466920 4004.2889 20418.4191 14551.6501 250.3888 -203057.4248 2974.0592 115.8678 0.0000 51889.2978 -108853.4531 298.2085 -160742.7509 -108496.3598 297.9246 18.5858 39.5974 765266.2710 -49.1914 -49.5278 PRESSURE: 466960 47.5359 9.89358 -6.8471 -54.2793 167.218 28.0328 -58.6844 71.7927 -32.3759 GPRESSURE: 466960 148.086 8.5268 11.4878 -141.476 226.593 2.06137 -69.5302 137.666 -98.7987 PRESSAVG: 466960 28.3524 -13.7095 38.334 -58.4699 76.4706 -19.4725 -29.84 25.4404 37.9055 GPRESSAVG: 466960 29.6097 -6.2852 35.8426 -50.7346 72.4424 -22.3813 -42.6551 33.1568 39.2174 TIMING: 466960 CPU: 1489.12, 0.00314468/step Wall: 1489.12, 0.00314468/step, 0.0288612 hours remaining, 238.992188 MB of memory in use. ENERGY: 466960 3961.3534 20344.6514 14561.9163 239.0530 -203290.4955 3144.0632 112.1951 0.0000 52051.8662 -108875.3969 299.1428 -160927.2630 -108511.7768 298.5223 60.7926 91.9601 764129.7688 47.5762 47.0898 PRESSURE: 467000 83.2068 61.4199 -28.1282 -22.4851 -216.01 -115.904 -23.6443 -104.055 249.651 GPRESSURE: 467000 29.8515 152.236 -2.65819 2.51459 -121.753 -97.5982 -44.3366 16.4564 277.62 PRESSAVG: 467000 -16.2576 100.786 -81.2782 20.4606 126.234 85.9898 -97.6445 119.68 59.2858 GPRESSAVG: 467000 -24.0096 101.117 -77.6071 4.71508 131.074 89.9593 -86.7548 105.805 62.0787 TIMING: 467000 CPU: 1489.25, 0.00317452/step Wall: 1489.25, 0.00317452/step, 0.0290997 hours remaining, 238.992188 MB of memory in use. ENERGY: 467000 3984.1886 20506.9261 14513.5358 251.5013 -203167.1575 2876.7255 112.8706 0.0000 52055.7829 -108865.6268 299.1653 -160921.4097 -108512.6144 298.4890 38.9494 61.9061 764274.9306 56.4208 56.3812 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 223.717 101.844 66.3395 44.5119 186.95 -102.294 71.3539 -114.282 252.613 GPRESSURE: 467040 299.752 27.9958 63.9739 177.438 201.625 -116.151 67.1551 -152.461 238.845 PRESSAVG: 467040 -20.5875 27.858 -52.8865 -39.4843 -42.5755 7.61565 -53.4344 25.4508 -7.26659 GPRESSAVG: 467040 -11.4167 27.0873 -57.6153 -26.5822 -48.3526 11.1098 -64.2686 23.7629 -10.5163 TIMING: 467040 CPU: 1489.47, 0.00545465/step Wall: 1489.47, 0.00545465/step, 0.0499404 hours remaining, 238.992188 MB of memory in use. ENERGY: 467040 4014.3753 20471.5760 14563.4384 250.1292 -203380.8582 3160.8053 117.5076 0.0000 51929.3283 -108873.6981 298.4386 -160803.0264 -108518.3594 298.0576 221.0932 246.7406 762433.6781 -23.4765 -23.4285 PRESSURE: 467080 -49.284 207.374 78.5533 197.861 -271.088 53.8649 119.02 -57.4358 366.912 GPRESSURE: 467080 -86.9744 130.257 37.3739 286.189 -152.991 22.3159 133.896 -67.3857 358.705 PRESSAVG: 467080 18.9674 49.1014 -13.9241 17.8045 -14.5345 25.151 13.4084 -51.1323 11.9204 GPRESSAVG: 467080 17.7893 35.285 -16.6262 19.8609 -9.54131 19.8421 17.6455 -52.955 9.07839 TIMING: 467080 CPU: 1489.59, 0.00312122/step Wall: 1489.59, 0.00312122/step, 0.0285418 hours remaining, 238.992188 MB of memory in use. ENERGY: 467080 3913.9034 20533.0319 14488.8063 247.8716 -203261.5628 3043.0143 124.0572 0.0000 52059.7146 -108851.1635 299.1879 -160910.8782 -108485.0977 299.0985 15.5132 39.5799 762623.7127 5.4511 5.7755 PRESSURE: 467120 -158.269 55.8366 115.364 74.2998 -21.6614 73.7783 180.637 -71.4681 -176.209 GPRESSURE: 467120 -61.8375 128.292 160.185 -49.6625 -3.11149 30.6358 101.299 -118.648 -217.593 PRESSAVG: 467120 55.6291 18.2248 -42.2523 27.2898 61.4745 47.5988 5.95957 -79.8736 -18.1348 GPRESSAVG: 467120 53.7168 29.0443 -34.7023 21.1766 57.7582 50.4831 0.922841 -75.4718 -12.3932 TIMING: 467120 CPU: 1489.72, 0.00314513/step Wall: 1489.72, 0.00314513/step, 0.0287255 hours remaining, 238.992188 MB of memory in use. ENERGY: 467120 4062.0112 20558.7026 14523.8344 248.9944 -203118.1030 2738.2941 117.3525 0.0000 52111.0219 -108757.8918 299.4828 -160868.9137 -108402.6808 299.2633 -118.7130 -94.1808 763719.6430 32.9896 33.0273 PRESSURE: 467160 259.853 180.674 -237.327 167.486 -28.2461 252.771 -208.606 165.124 -47.1114 GPRESSURE: 467160 270.839 148.733 -222.737 190.004 35.6294 294.218 -285.943 -40.6382 -33.0849 PRESSAVG: 467160 -31.0943 21.1046 40.7089 21.6364 -61.7086 131.793 97.3722 2.37808 17.2894 GPRESSAVG: 467160 -29.5663 20.7113 41.9195 9.72026 -56.8568 131.673 91.0273 -3.39278 13.2705 TIMING: 467160 CPU: 1489.84, 0.00309959/step Wall: 1489.84, 0.00309959/step, 0.0282751 hours remaining, 238.992188 MB of memory in use. ENERGY: 467160 3960.4853 20620.8062 14498.8862 234.1031 -203104.9874 2967.5868 114.5518 0.0000 51889.6745 -108818.8934 298.2107 -160708.5679 -108460.0598 298.7464 61.4986 91.1278 764834.8044 -25.1712 -24.3842 PRESSURE: 467200 -340.695 258.178 177.85 235.34 51.0766 -114.744 167.72 -112.287 -248.948 GPRESSURE: 467200 -305.414 183.709 177.425 290.536 69.1183 -70.6064 112.93 -91.7094 -230.127 PRESSAVG: 467200 -40.5164 -12.523 6.41791 -31.1157 8.76038 -6.86242 13.1888 -51.8461 -32.5421 GPRESSAVG: 467200 -42.7675 -21.4758 2.6934 -17.8933 4.55316 -7.35647 22.2732 -37.3168 -27.4943 TIMING: 467200 CPU: 1489.96, 0.00309975/step Wall: 1489.96, 0.00309975/step, 0.0282422 hours remaining, 238.992188 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: 467200 3949.0599 20498.2431 14447.1485 257.7533 -203104.9736 2829.1233 106.1668 0.0000 52185.3002 -108832.1785 299.9096 -161017.4788 -108463.8629 298.9478 -179.5224 -155.4743 764254.6442 -21.4327 -21.9029 PRESSURE: 467240 -271.757 -104.423 -102.911 -119.913 -155.722 -6.66128 -117.906 -11.8814 -50.5746 GPRESSURE: 467240 -205.866 -221.329 -81.1245 -123.392 -126.44 -25.4217 -94.7654 12.5452 -54.6233 PRESSAVG: 467240 -31.427 95.9956 8.83016 67.8631 67.4005 56.9918 -3.56874 60.6435 46.5074 GPRESSAVG: 467240 -28.0062 86.1207 11.5448 69.1403 63.9307 46.3241 6.61401 62.3376 47.1014 TIMING: 467240 CPU: 1490.09, 0.00308869/step Wall: 1490.09, 0.00308869/step, 0.0281071 hours remaining, 238.992188 MB of memory in use. ENERGY: 467240 3981.5408 20564.6017 14422.8673 261.5169 -203502.0513 3356.5039 116.3772 0.0000 51917.2225 -108881.4211 298.3690 -160798.6435 -108520.0797 298.4832 -159.3511 -128.9763 764829.6330 27.4936 27.6753 PRESSURE: 467280 128.094 -98.2012 32.5902 -126.225 169.824 116.458 28.6813 96.1473 -121.297 GPRESSURE: 467280 52.0061 77.6038 15.7366 -240.02 291.704 193.596 -100.926 -28.6385 -97.115 PRESSAVG: 467280 -127.03 -123.935 36.5929 -141.766 119.284 8.83896 13.5159 -10.9826 -15.8451 GPRESSAVG: 467280 -133.719 -103.633 32.9388 -146.819 127.419 22.885 4.54652 -17.5232 -18.1301 TIMING: 467280 CPU: 1490.21, 0.00309715/step Wall: 1490.21, 0.00309714/step, 0.0281496 hours remaining, 238.992188 MB of memory in use. ENERGY: 467280 4075.3079 20493.3660 14504.0392 250.5461 -203542.8890 3355.8303 121.0688 0.0000 51885.2817 -108857.4492 298.1854 -160742.7309 -108489.5082 298.0045 58.8739 82.1982 765073.5706 -7.8639 -8.1433 PRESSURE: 467320 49.9949 -37.7506 102.714 -38.5933 41.0912 -15.0868 64.9571 34.885 354.753 GPRESSURE: 467320 132.438 11.9286 145.894 -119.161 73.4626 13.6098 98.4894 32.7023 360.078 PRESSAVG: 467320 -64.5918 -5.97267 -91.1101 -31.2032 63.5462 8.57869 -104.632 9.28335 -19.6483 GPRESSAVG: 467320 -57.3472 -5.48512 -95.599 -42.4726 55.9477 4.42216 -101.245 8.72021 -17.8277 TIMING: 467320 CPU: 1490.34, 0.00312058/step Wall: 1490.34, 0.00312058/step, 0.028328 hours remaining, 238.992188 MB of memory in use. ENERGY: 467320 4004.0781 20503.2925 14504.4383 254.2583 -203586.3887 3322.3425 116.1805 0.0000 52066.2522 -108815.5462 299.2255 -160881.7984 -108450.3453 298.3267 148.6130 188.6595 765879.9301 -6.8980 -6.4091 PRESSURE: 467360 214.866 5.92101 7.42048 76.2665 369.081 -353.553 -59.6521 -217.895 -154.423 GPRESSURE: 467360 82.2659 89.8098 -58.824 206.502 469.528 -316.125 86.4308 -104.794 -61.5998 PRESSAVG: 467360 -124.035 3.05017 134.877 42.0899 73.5414 -142.407 75.4003 -49.4174 -35.5926 GPRESSAVG: 467360 -128.028 -3.87673 138.358 56.6881 76.7167 -145.586 70.4895 -52.962 -34.8654 TIMING: 467360 CPU: 1490.46, 0.00311195/step Wall: 1490.46, 0.00311195/step, 0.028215 hours remaining, 238.992188 MB of memory in use. ENERGY: 467360 4005.4888 20522.8060 14513.6882 245.5601 -203793.9120 3314.7493 121.0392 0.0000 52357.3826 -108713.1978 300.8986 -161070.5804 -108353.9944 299.1173 143.1748 163.3980 765208.4670 -28.6954 -28.7255 PRESSURE: 467400 -98.8157 -37.2488 176.282 41.3677 229.266 -84.0237 126.443 87.758 -389.784 GPRESSURE: 467400 -3.54029 47.7037 188.348 80.5113 251.011 -70.0488 -7.32684 93.7471 -403.769 PRESSAVG: 467400 -159.396 -61.3748 84.474 15.4713 -40.3495 -66.1742 30.5018 80.2599 0.648402 GPRESSAVG: 467400 -157.005 -66.8697 95.6838 19.7075 -40.6633 -57.5964 32.0327 84.0611 -1.61074 TIMING: 467400 CPU: 1490.59, 0.00309968/step Wall: 1490.59, 0.00309968/step, 0.0280693 hours remaining, 238.992188 MB of memory in use. ENERGY: 467400 4054.9406 20607.9309 14446.5739 249.1246 -203472.0612 3175.7041 118.1073 0.0000 51997.4663 -108822.2134 298.8302 -160819.6797 -108465.7732 299.2905 -86.4447 -52.0995 764858.3851 -66.3657 -66.4262 PRESSURE: 467440 -374.16 -95.664 -24.2688 -51.1118 205.144 -448.979 -11.7024 -280.696 137.005 GPRESSURE: 467440 -305.62 -44.772 -12.1474 -138.844 191.247 -422.503 -62.7384 -190.613 151.251 PRESSAVG: 467440 -104.759 31.7721 70.9612 95.4813 186.684 -172.441 56.2179 14.689 4.02907 GPRESSAVG: 467440 -100.388 33.177 56.6349 90.1746 185.77 -181.855 61.2441 26.3955 0.808886 TIMING: 467440 CPU: 1490.71, 0.00312788/step Wall: 1490.71, 0.00312787/step, 0.0282899 hours remaining, 238.992188 MB of memory in use. ENERGY: 467440 4019.5151 20610.2959 14581.4244 238.5155 -203734.3662 3368.0602 109.4188 0.0000 51989.9021 -108817.2342 298.7867 -160807.1363 -108463.8294 299.2524 -10.6707 12.2931 765221.5775 28.6516 28.7302 PRESSURE: 467480 -563.998 143.566 -3.80734 138.704 -81.6351 11.3954 15.5573 95.6306 -186.73 GPRESSURE: 467480 -493.763 104.311 -20.757 12.865 -46.9218 -53.9666 51.311 59.4352 -202.09 PRESSAVG: 467480 -182.998 -22.5964 -123.662 -5.12068 176.235 -220.812 -105.215 -91.8227 -31.0494 GPRESSAVG: 467480 -184.228 -15.8589 -112.95 -9.35808 170.962 -219.646 -111.087 -113.494 -25.1929 TIMING: 467480 CPU: 1490.84, 0.00312212/step Wall: 1490.84, 0.00312212/step, 0.0282032 hours remaining, 238.992188 MB of memory in use. ENERGY: 467480 3965.8472 20726.0147 14476.9571 255.3168 -203157.4673 2841.2178 113.9287 0.0000 51928.1905 -108849.9945 298.4320 -160778.1849 -108487.9135 298.7628 -277.4542 -247.5916 765527.4007 -12.6040 -12.8196 PRESSURE: 467520 113.322 -233.069 22.7235 -266.513 23.413 -188.226 57.2057 -232.419 -169.324 GPRESSURE: 467520 59.344 -105.23 67.1903 -160.583 156.922 -171.499 91.9068 -308.475 -176.891 PRESSAVG: 467520 -114.547 18.6208 92.3417 -2.06172 142.279 -112.495 106.978 -98.2364 35.0231 GPRESSAVG: 467520 -118.758 8.75518 93.207 7.82842 147.884 -107.097 100.641 -98.9094 33.8939 TIMING: 467520 CPU: 1490.96, 0.00310955/step Wall: 1490.96, 0.00310955/step, 0.028055 hours remaining, 238.992188 MB of memory in use. ENERGY: 467520 4024.9539 20749.0688 14496.9936 233.0044 -203512.5030 3107.6732 104.5160 0.0000 51890.0634 -108906.2297 298.2129 -160796.2931 -108545.5535 299.0016 -10.8628 13.1251 763682.2947 20.9182 21.0068 PRESSURE: 467560 89.5494 -224.519 -11.8709 -273.991 345.292 20.2778 -14.6206 -106.641 -31.4688 GPRESSURE: 467560 174.464 -144.405 -1.34356 -251.106 272.763 -27.8868 0.437213 -123.579 51.7987 PRESSAVG: 467560 -81.3155 -142.454 29.7523 -187.103 23.2218 13.1052 46.9918 -79.4158 -61.1336 GPRESSAVG: 467560 -78.9284 -138.848 22.8941 -186.347 18.1452 13.206 58.8685 -71.7399 -59.8547 TIMING: 467560 CPU: 1491.09, 0.00312693/step Wall: 1491.09, 0.00312693/step, 0.0281771 hours remaining, 238.992188 MB of memory in use. ENERGY: 467560 3928.0270 20444.3159 14508.6939 255.6187 -203646.3229 3290.5790 106.7090 0.0000 52172.4828 -108939.8966 299.8360 -161112.3794 -108564.9789 298.9302 134.4573 166.3417 764224.1583 -39.7424 -40.2126 PRESSURE: 467600 279.725 -62.9551 -342.769 -99.3722 188.011 -6.30233 -405.787 -133.002 -153.998 GPRESSURE: 467600 327.431 -15.0778 -248.913 -97.5408 210.874 44.0474 -398.727 -111.805 -145.453 PRESSAVG: 467600 10.1389 -68.1461 49.7339 -113.227 78.1702 109.534 21.3135 -37.102 -2.51608 GPRESSAVG: 467600 9.46159 -68.4132 51.6463 -123.583 84.1962 106.392 13.3018 -37.862 -8.08638 TIMING: 467600 CPU: 1491.21, 0.00312157/step Wall: 1491.21, 0.00312157/step, 0.0280941 hours remaining, 238.992188 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: 467600 4039.4958 20611.2528 14542.8983 227.9820 -203293.2928 3095.0809 119.9717 0.0000 51850.6024 -108806.0090 297.9861 -160656.6114 -108452.3262 298.8252 104.5794 130.9504 762660.5959 28.5977 28.5238 PRESSURE: 467640 338.023 -131.497 114.831 -130.106 243.728 -117.76 24.6118 -187.102 -312.089 GPRESSURE: 467640 380.934 -91.338 170.746 -98.6119 248.867 -113.127 -162.758 -157.466 -275.803 PRESSAVG: 467640 -11.9876 -97.9746 33.9678 -123.431 14.2636 21.8275 -41.4068 -68.5738 -100.523 GPRESSAVG: 467640 -13.1847 -93.2593 36.3338 -112.803 8.69643 13.5599 -29.3552 -58.795 -94.5786 TIMING: 467640 CPU: 1491.33, 0.00310997/step Wall: 1491.33, 0.00310997/step, 0.0279552 hours remaining, 238.992188 MB of memory in use. ENERGY: 467640 4140.2752 20385.0109 14500.6633 249.8343 -203434.1564 3319.0989 110.7530 0.0000 52027.0551 -108701.4656 299.0002 -160728.5207 -108334.3396 299.2230 89.8871 117.9993 762132.9775 -32.7489 -33.0223 PRESSURE: 467680 -218.038 -145.948 -191.919 -144.781 228.215 39.3931 -259.423 22.9757 -114.456 GPRESSURE: 467680 -235.532 -73.2384 -192.885 -216.076 300.685 68.6747 -189.782 78.8281 -74.1596 PRESSAVG: 467680 -49.6647 -61.7054 59.6609 -56.3995 -0.259405 -19.3736 -17.8348 -74.2671 30.6054 GPRESSAVG: 467680 -45.9611 -61.3644 57.5442 -69.8062 3.89041 -12.5453 -25.0536 -74.7083 25.4157 TIMING: 467680 CPU: 1491.46, 0.00314922/step Wall: 1491.46, 0.00314922/step, 0.028273 hours remaining, 238.992188 MB of memory in use. ENERGY: 467680 4003.6869 20376.1388 14574.7662 256.7065 -203495.4556 3175.1482 109.0022 0.0000 52288.6304 -108711.3766 300.5035 -161000.0070 -108346.3707 299.5421 -34.7595 -3.0023 762967.8970 -6.4396 -5.5517 PRESSURE: 467720 -81.5041 70.7007 34.0537 75.0996 150.284 -39.9037 -31.3429 -18.0685 -104.329 GPRESSURE: 467720 -0.36066 6.65192 41.8814 37.2581 98.7716 -75.2831 11.0144 14.7585 -66.7683 PRESSAVG: 467720 -107.073 -151.563 120.273 -148.299 77.1987 55.6186 61.0554 55.076 -37.8816 GPRESSAVG: 467720 -110.152 -148.494 118.779 -147.449 75.3444 58.6946 61.3352 40.2408 -32.4345 TIMING: 467720 CPU: 1491.59, 0.00314169/step Wall: 1491.59, 0.00314169/step, 0.0281705 hours remaining, 238.992188 MB of memory in use. ENERGY: 467720 4032.9103 20720.8533 14489.7168 253.3524 -203688.9060 3281.3615 119.3043 0.0000 52174.5991 -108616.8084 299.8481 -160791.4075 -108255.8496 299.8291 -11.8495 10.5476 763349.4078 -22.5854 -22.4141 PRESSURE: 467760 38.9465 -34.5356 -38.9767 -32.9318 6.44458 -80.5207 -108.917 17.6256 -66.1857 GPRESSURE: 467760 79.4813 -95.7846 -41.8165 5.61045 17.6733 -104.74 -4.26126 28.8092 -21.5084 PRESSAVG: 467760 31.6696 25.7141 61.0837 24.5795 36.2842 -157.576 -8.80733 -95.5777 -39.343 GPRESSAVG: 467760 35.6178 18.6937 60.5558 22.2308 30.6351 -161.514 -13.3255 -91.7798 -38.3297 TIMING: 467760 CPU: 1491.71, 0.00312759/step Wall: 1491.71, 0.00312759/step, 0.0280093 hours remaining, 238.992188 MB of memory in use. ENERGY: 467760 4004.3641 20385.0160 14518.4563 246.9556 -203167.4971 2994.5645 117.4471 0.0000 52239.5785 -108661.1149 300.2216 -160900.6934 -108295.0721 299.5086 -6.9316 25.2154 763494.6191 9.5369 9.3077 PRESSURE: 467800 -2.13058 -50.4693 293.445 -52.5129 555.101 -160.751 185.606 -7.58223 -501.006 GPRESSURE: 467800 94.2211 -100.357 343.709 -10.0273 514.68 -84.6569 191.69 -19.8925 -484.297 PRESSAVG: 467800 -8.08185 -147.451 125.6 -145.13 -4.0249 -180.871 37.1477 -53.4754 66.0274 GPRESSAVG: 467800 -9.8048 -146.561 124.964 -131.185 2.97716 -186.858 41.5513 -45.8545 60.1148 TIMING: 467800 CPU: 1491.84, 0.00317774/step Wall: 1491.84, 0.00317774/step, 0.0284231 hours remaining, 238.992188 MB of memory in use. ENERGY: 467800 4000.5092 20619.5402 14513.0503 246.8033 -202843.7068 2955.2968 105.6788 0.0000 51668.4591 -108734.3691 296.9393 -160402.8283 -108372.0332 298.7936 17.3213 41.5345 763391.3602 17.9736 17.7624 PRESSURE: 467840 -274.47 -229.438 109.733 -259.396 -67.614 -131.069 57.4022 11.1492 -317.535 GPRESSURE: 467840 -250.493 -70.3739 81.2601 -202.058 -6.9438 -137.053 59.826 192.353 -335.492 PRESSAVG: 467840 -117.378 9.32064 113.399 -10.0568 118.955 -107.771 33.695 30.7747 -52.2429 GPRESSAVG: 467840 -120.652 8.26177 120.974 -20.57 115.532 -107.06 25.9438 33.8701 -48.9747 TIMING: 467840 CPU: 1491.96, 0.00310438/step Wall: 1491.96, 0.00310437/step, 0.0277324 hours remaining, 238.992188 MB of memory in use. ENERGY: 467840 4014.0170 20316.5278 14545.3582 267.4496 -202782.3561 2654.6933 111.9083 0.0000 52126.4788 -108745.9231 299.5716 -160872.4019 -108385.8715 298.6576 -219.8732 -197.6427 763614.8992 -16.8884 -18.0313 PRESSURE: 467880 -323.282 50.2072 52.3736 31.359 -222.207 196.829 44.9284 331.325 -650.607 GPRESSURE: 467880 -307.801 30.4333 62.6766 30.7414 -179.157 196.203 88.8894 303.194 -631.403 PRESSAVG: 467880 -60.0836 23.0456 103.062 0.495857 62.634 -95.0884 70.7422 51.7068 -48.1248 GPRESSAVG: 467880 -67.385 32.0062 83.8815 9.42533 72.8997 -98.4862 83.696 49.623 -48.913 TIMING: 467880 CPU: 1492.09, 0.00313718/step Wall: 1492.09, 0.00313718/step, 0.0279906 hours remaining, 238.992188 MB of memory in use. ENERGY: 467880 3981.4618 20585.3321 14439.9807 252.3108 -202837.8360 2692.7148 120.5425 0.0000 52032.0938 -108733.3994 299.0292 -160765.4932 -108368.1501 298.6410 -398.6984 -372.7866 764631.6514 -15.1915 -14.4661 PRESSURE: 467920 -221.802 25.0429 117.388 21.0412 -12.4092 -118.644 137.041 -38.346 300.516 GPRESSURE: 467920 -65.9228 43.2076 85.0447 -16.11 -21.4441 -188.976 146.321 -37.1637 229.679 PRESSAVG: 467920 -177.064 75.0597 36.3903 69.4112 153.37 -32.908 43.447 64.8151 25.8382 GPRESSAVG: 467920 -169.151 59.9546 52.1622 70.2536 143.328 -24.4391 35.2139 63.2305 26.5703 TIMING: 467920 CPU: 1492.21, 0.0031389/step Wall: 1492.21, 0.0031389/step, 0.0279711 hours remaining, 238.992188 MB of memory in use. ENERGY: 467920 3898.8149 20503.8163 14530.0082 265.3300 -203101.9400 3073.1181 115.2960 0.0000 51965.1882 -108750.3683 298.6447 -160715.5565 -108391.1332 298.8838 22.1015 47.4374 764310.3436 0.7148 0.2492 PRESSURE: 467960 -150.692 170.54 -53.2787 141.108 83.0351 -298.844 -22.4706 -172.899 -289.169 GPRESSURE: 467960 -157.8 160.489 -99.9586 -42.7363 179.129 -180.027 114.399 -198.351 -282.028 PRESSAVG: 467960 -12.8271 77.9863 9.01486 55.1707 13.6909 -154.821 35.2207 -61.7756 26.4794 GPRESSAVG: 467960 -19.7272 73.5186 5.53034 54.3908 25.0245 -156.729 33.2707 -57.4433 21.4752 TIMING: 467960 CPU: 1492.34, 0.0031398/step Wall: 1492.34, 0.0031398/step, 0.0279442 hours remaining, 238.992188 MB of memory in use. ENERGY: 467960 3991.2268 20531.2261 14537.4607 253.4234 -203088.1431 3011.0576 111.9291 0.0000 51936.0636 -108715.7558 298.4773 -160651.8194 -108364.9382 298.5006 -118.9419 -86.8995 764583.6015 9.1144 8.9242 PRESSURE: 468000 -191.097 9.69387 -23.5564 1.4518 110.613 71.9523 56.6454 173.83 -247.328 GPRESSURE: 468000 -165.053 -1.25171 17.2379 22.6377 126.99 38.1694 -38.0479 163.103 -218.212 PRESSAVG: 468000 -175.285 -27.4484 -56.6818 -51.9761 72.2695 -123.777 -11.4101 -6.67314 -29.2699 GPRESSAVG: 468000 -163.671 -14.5383 -59.0463 -58.8482 59.6695 -128.891 -1.64254 -4.79092 -27.4104 TIMING: 468000 CPU: 1492.47, 0.0031784/step Wall: 1492.47, 0.00317839/step, 0.0282524 hours remaining, 238.992188 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: 468000 4169.2730 20484.0258 14451.0679 261.3484 -203237.1054 3153.9736 111.3953 0.0000 52023.9483 -108582.0731 298.9823 -160606.0215 -108223.0687 298.7810 -109.2706 -85.4250 764454.0143 -44.0951 -43.8041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 468000 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: 468040 -34.75 4.88673 114.642 26.9641 122.621 86.8378 245.275 123.217 453.5 GPRESSURE: 468040 -9.3725 -36.1321 97.4485 -37.5291 130.913 90.153 298.125 70.8965 520.135 PRESSAVG: 468040 -129.025 -11.6826 -52.6264 1.40951 133.651 -74.8293 67.8681 9.06322 41.4047 GPRESSAVG: 468040 -137.953 -12.1213 -53.9069 8.56713 141.547 -65.5566 70.7902 -3.87535 43.7136 TIMING: 468040 CPU: 1492.69, 0.00569402/step Wall: 1492.69, 0.00569402/step, 0.0505503 hours remaining, 239.117188 MB of memory in use. ENERGY: 468040 3966.6664 20353.2587 14465.2553 250.5259 -203316.7872 3466.8901 101.5506 0.0000 52054.0052 -108658.6350 299.1551 -160712.6403 -108299.3108 298.8925 180.4572 213.8919 763334.4856 15.3435 15.7691 PRESSURE: 468080 -82.2868 159.242 -306.987 212.942 -48.7663 29.6993 -166.728 52.9898 -144.19 GPRESSURE: 468080 5.43202 36.0096 -312.603 255.862 -15.0716 29.9132 -267.638 146.975 -190.466 PRESSAVG: 468080 66.5813 -42.1614 -57.0749 -8.86544 -26.5388 -19.497 84.5549 2.51004 52.194 GPRESSAVG: 468080 70.9176 -44.8201 -44.2072 -17.7841 -31.7113 -23.51 65.6069 3.6574 51.1607 TIMING: 468080 CPU: 1492.82, 0.00312003/step Wall: 1492.82, 0.00312003/step, 0.0276643 hours remaining, 239.117188 MB of memory in use. ENERGY: 468080 3939.9626 20437.4493 14511.3576 248.7171 -202925.3697 2969.8593 108.7483 0.0000 52051.8465 -108657.4291 299.1427 -160709.2756 -108294.3022 298.9315 -91.7477 -66.7020 764121.1104 30.7455 30.1223 PRESSURE: 468120 -46.0573 30.6561 -201.551 112.746 231.17 -87.227 -113.081 -45.8214 -284.674 GPRESSURE: 468120 -65.0965 68.013 -249.787 146.725 290.116 -61.977 -38.7447 -7.77843 -235.657 PRESSAVG: 468120 -3.96782 -99.6062 -100.13 -24.7496 48.6486 -87.1714 14.8352 -54.2698 -8.89506 GPRESSAVG: 468120 -12.9992 -99.5402 -112.005 -20.0032 56.4453 -90.2801 34.612 -44.5268 -7.42213 TIMING: 468120 CPU: 1492.94, 0.0031353/step Wall: 1492.94, 0.0031353/step, 0.0277648 hours remaining, 239.117188 MB of memory in use. ENERGY: 468120 4047.8905 20648.8276 14520.0300 240.9301 -202929.1719 2828.9339 110.9842 0.0000 51999.9708 -108531.6047 298.8445 -160531.5756 -108184.1986 299.0000 -33.1868 -3.5460 763762.8346 11.9286 12.0080 PRESSURE: 468160 -207.975 -142.84 -128.008 -63.9399 -231.39 -20.6327 -140.411 -35.3828 85.3905 GPRESSURE: 468160 -151.323 -212.436 -109.67 -27.0222 -266.691 106.351 -54.3153 -111.352 137.376 PRESSAVG: 468160 -26.3073 -149.298 27.1755 -68.0244 -48.2935 3.35821 67.5495 19.9164 -85.762 GPRESSAVG: 468160 -20.9062 -140.061 24.6589 -71.3521 -53.9084 11.495 63.7125 10.1507 -87.3865 TIMING: 468160 CPU: 1493.07, 0.00311172/step Wall: 1493.07, 0.00311172/step, 0.0275214 hours remaining, 239.117188 MB of memory in use. ENERGY: 468160 3994.5066 20509.2355 14457.7105 251.4093 -202832.3160 2786.0935 112.5452 0.0000 52152.0795 -108568.7360 299.7187 -160720.8155 -108202.0122 299.2252 -117.9915 -93.5463 764677.0870 -53.4543 -54.0670 PRESSURE: 468200 -132.049 -99.2103 -32.9736 -21.0465 -122.333 -3.4666 -109.521 -26.8652 266.723 GPRESSURE: 468200 -110.56 -105.607 -79.1982 -9.17282 -0.701736 49.0881 -183.29 -123.877 207.934 PRESSAVG: 468200 -80.9011 -5.66524 60.9356 73.8305 29.2317 98.4161 16.5689 75.0512 82.2013 GPRESSAVG: 468200 -79.6004 -17.2856 72.3495 85.9292 33.2737 94.8373 -4.32098 83.0385 76.5746 TIMING: 468200 CPU: 1493.19, 0.00311522/step Wall: 1493.19, 0.00311522/step, 0.0275178 hours remaining, 239.117188 MB of memory in use. ENERGY: 468200 3975.7819 20536.6214 14533.7471 222.8947 -202878.4830 2827.3679 115.9240 0.0000 52114.6432 -108551.5027 299.5036 -160666.1460 -108191.6859 299.5979 4.1136 32.2240 763867.6427 10.1773 10.0827 PRESSURE: 468240 -245.513 -100.607 41.3826 -11.4918 298.159 -132.422 -94.287 -167.301 248.402 GPRESSURE: 468240 -150.967 -109.284 -23.4999 9.74906 280.149 -199.351 2.76814 -83.7785 233.871 PRESSAVG: 468240 -57.3417 -26.2206 2.84516 57.7071 150.357 -40.9412 -114.234 -70.0023 -79.005 GPRESSAVG: 468240 -54.034 -25.6959 3.23227 46.9706 139.171 -40.8339 -107.477 -81.0503 -72.9204 TIMING: 468240 CPU: 1493.32, 0.00309611/step Wall: 1493.32, 0.00309611/step, 0.0273145 hours remaining, 239.117188 MB of memory in use. ENERGY: 468240 3871.0568 20761.0679 14472.4721 260.8295 -203081.8985 2907.2044 118.6185 0.0000 52120.0870 -108570.5622 299.5349 -160690.6492 -108201.5931 299.5395 100.3493 121.0177 763334.5432 4.6701 4.0720 PRESSURE: 468280 -28.3263 -82.1568 241.451 -16.699 58.4759 76.1774 122.101 1.92668 -174.073 GPRESSURE: 468280 -44.0571 -87.7827 225.389 -24.1017 100.098 53.4727 253.98 1.80839 -113.081 PRESSAVG: 468280 -103.59 -63.7969 224.867 20.6075 45.3123 3.5479 98.6081 -48.1293 12.5857 GPRESSAVG: 468280 -108.685 -54.1101 220.199 22.5114 51.5141 5.34735 113.813 -40.9331 13.5391 TIMING: 468280 CPU: 1493.44, 0.00309437/step Wall: 1493.44, 0.00309437/step, 0.0272648 hours remaining, 239.117188 MB of memory in use. ENERGY: 468280 3954.5092 20685.2634 14478.2618 256.6616 -202860.6723 2627.1520 122.5169 0.0000 52193.4457 -108542.8617 299.9564 -160736.3074 -108192.1657 299.9525 -47.9744 -19.0136 763773.7136 -15.2306 -14.5440 LDB: ============= START OF LOAD BALANCING ============== 1506.64 LDB: ============== END OF LOAD BALANCING =============== 1506.64 LDB: =============== DONE WITH MIGRATION ================ 1506.64 Info: useSync: 0 useProxySync: 0 PRESSURE: 468320 27.4204 -143.755 9.4675 -85.203 215.237 63.413 -102.797 -0.896175 -84.3834 GPRESSURE: 468320 38.6198 -268.444 31.379 -160.067 314.184 139.952 -190.037 -73.1093 -119.146 PRESSAVG: 468320 -110.116 -49.133 96.2687 11.8869 73.0813 34.5833 -10.1922 -36.7145 11.6083 GPRESSAVG: 468320 -108.324 -55.4172 95.278 13.313 74.0511 29.3071 -18.836 -41.013 7.53525 TIMING: 468320 CPU: 1493.57, 0.00317459/step Wall: 1493.57, 0.00317459/step, 0.0279364 hours remaining, 238.773438 MB of memory in use. ENERGY: 468320 4041.6805 20653.7909 14506.0011 248.4418 -203304.7121 2998.2240 110.7202 0.0000 52158.3232 -108587.5305 299.7546 -160745.8536 -108222.6056 299.9634 52.7578 77.8857 764098.6438 -8.4754 -8.9126 PRESSURE: 468360 -63.1175 -134.612 -163.547 -77.6187 218.665 -124.675 -244.765 -162.018 256.318 GPRESSURE: 468360 -93.3441 -85.8584 -198.64 7.49727 249.041 -102.018 -218.46 -27.7047 351.432 PRESSAVG: 468360 -68.1782 0.651176 12.8853 59.8012 112.169 94.4095 -88.8362 39.9107 2.35748 GPRESSAVG: 468360 -69.4462 3.74824 19.7285 61.513 111.629 90.6242 -88.8872 48.3303 3.7092 TIMING: 468360 CPU: 1493.69, 0.00311069/step Wall: 1493.69, 0.00311069/step, 0.0273396 hours remaining, 238.773438 MB of memory in use. ENERGY: 468360 4024.0582 20534.3466 14489.5818 240.7155 -203104.8593 3101.7735 110.0734 0.0000 51928.5833 -108675.7269 298.4343 -160604.3103 -108314.9751 299.6635 137.2887 169.0428 764452.7948 15.4495 15.2973 LDB: ============= START OF LOAD BALANCING ============== 1506.95 LDB: Largest compute 6983 load 0.030108 is 15.3% of average load 0.196308 LDB: Average compute 0.004398 is 2.2% of average load 0.196308 LDB: TIME 1506.95 LOAD: AVG 0.196308 MAX 0.217648 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.773 MB LDB: TIME 1506.95 LOAD: AVG 0.196308 MAX 0.217648 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.848 MB LDB: TIME 1506.95 LOAD: AVG 0.196308 MAX 0.217648 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.848 MB LDB: ============== END OF LOAD BALANCING =============== 1506.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1506.96 PRESSURE: 468400 -52.5606 82.5941 179.845 82.9192 325.822 -6.57052 149.04 15.2517 -194.663 GPRESSURE: 468400 -89.5258 -47.2501 149.669 -0.486829 348.938 -69.9058 232.389 -87.0129 -96.1629 PRESSAVG: 468400 2.26781 47.4106 13.4485 76.0047 62.2918 25.9204 -47.6308 21.0174 7.88058 GPRESSAVG: 468400 -2.37708 41.22 16.3588 62.1797 57.2913 34.4311 -46.8913 14.5811 16.3499 TIMING: 468400 CPU: 1493.83, 0.00339546/step Wall: 1493.83, 0.00339546/step, 0.0298046 hours remaining, 240.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 468400 3975.9018 20704.9545 14472.1743 255.2017 -203251.6808 2992.0070 116.7040 0.0000 52172.0500 -108562.6875 299.8335 -160734.7375 -108191.5329 299.5829 26.1996 54.4163 765456.5080 24.1467 23.7547 PRESSURE: 468440 52.1787 74.0429 8.62677 39.5269 78.0796 -358.659 51.6272 -299.425 371.218 GPRESSURE: 468440 90.3282 126.67 -36.9449 78.016 93.654 -308.238 97.7131 -219.681 406.91 PRESSAVG: 468440 -115.646 -11.6438 31.5223 -29.4082 73.9005 -128.861 43.749 -89.3408 -14.6991 GPRESSAVG: 468440 -112.69 -9.20064 20.5055 -19.8283 76.0521 -134.932 51.0948 -94.1304 -18.8992 TIMING: 468440 CPU: 1493.95, 0.00308338/step Wall: 1493.95, 0.00308339/step, 0.027031 hours remaining, 240.222656 MB of memory in use. ENERGY: 468440 3952.5315 20563.9317 14467.4421 242.2622 -203005.7346 2975.9679 116.2350 0.0000 52110.0928 -108577.2714 299.4774 -160687.3642 -108216.9449 300.0483 167.1587 196.9641 764744.1261 -18.8148 -18.5125 PRESSURE: 468480 -189.384 116.73 -86.4456 75.7821 -124.718 -28.5707 -36.6303 59.0594 -165.49 GPRESSURE: 468480 -142.464 -44.4164 14.5415 -13.8855 -56.0354 -59.1424 -65.5842 78.2526 -211.497 PRESSAVG: 468480 -21.109 96.5123 -46.9944 59.2971 -34.9701 -121.989 8.26412 -50.4496 -29.0258 GPRESSAVG: 468480 -22.5876 96.3599 -52.6382 57.4758 -30.8949 -110.9 6.90198 -45.5387 -32.218 TIMING: 468480 CPU: 1494.08, 0.00311354/step Wall: 1494.08, 0.00311354/step, 0.0272607 hours remaining, 240.222656 MB of memory in use. ENERGY: 468480 4037.1445 20681.8310 14562.1540 246.8111 -203008.5103 3012.4235 117.1232 0.0000 51833.6873 -108517.3356 297.8889 -160351.0229 -108152.5257 299.0001 -159.8639 -136.6654 765431.3212 -28.3683 -28.5668 PRESSURE: 468520 -498.663 -183.713 -34.7517 -225.996 149.145 -423.314 -60.4065 -270.608 1.70832 GPRESSURE: 468520 -409.501 -96.0355 -1.3113 -161.43 96.1228 -420.409 -167.719 -117.138 44.9116 PRESSAVG: 468520 -26.1502 10.1016 -78.9218 -29.5885 84.1157 -154.626 -71.0168 -26.1893 -30.4182 GPRESSAVG: 468520 -27.1092 11.9816 -67.7447 -22.5002 82.3636 -165.939 -77.4302 -24.1883 -30.6341 TIMING: 468520 CPU: 1494.2, 0.00309206/step Wall: 1494.2, 0.00309206/step, 0.0270383 hours remaining, 240.222656 MB of memory in use. ENERGY: 468520 4005.2724 20671.5456 14502.5730 246.7230 -202955.0877 2671.7501 121.1447 0.0000 52202.9694 -108533.1096 300.0112 -160736.0790 -108170.2821 300.1605 -115.9366 -89.4889 764072.9186 9.1824 8.2068 PRESSURE: 468560 -210.075 -149.319 -145.96 -144.796 -196.661 139.386 -180.443 272.783 -478.66 GPRESSURE: 468560 -186.624 -139.929 -172.476 -118.454 -182.415 148.117 -126.563 268.793 -456.931 PRESSAVG: 468560 6.50279 -84.5502 6.95991 -108.737 56.1092 -81.4915 -33.3972 71.5191 -24.348 GPRESSAVG: 468560 3.32723 -84.322 7.98777 -115.94 55.5019 -76.0785 -31.6592 74.4309 -19.1361 TIMING: 468560 CPU: 1494.32, 0.00309104/step Wall: 1494.32, 0.00309104/step, 0.0269951 hours remaining, 240.222656 MB of memory in use. ENERGY: 468560 3994.4001 20594.0465 14500.5063 250.3308 -202944.3917 2794.3355 116.7915 0.0000 52094.5334 -108599.4476 299.3880 -160693.9810 -108238.9778 299.5953 -295.1321 -275.3232 764801.6537 12.7546 13.2310 PRESSURE: 468600 71.6678 52.5853 -16.6915 76.2353 -346.378 -81.5374 -44.0958 -56.7623 178.615 GPRESSURE: 468600 149.353 130.113 -122.732 168.52 -385.359 -78.0131 -115.595 -97.7063 220.627 PRESSAVG: 468600 47.5231 22.0417 82.7689 34.135 26.7095 -71.3255 51.8674 10.4632 -49.0906 GPRESSAVG: 468600 55.4299 29.0832 75.3562 34.5637 21.8754 -73.6803 48.6689 5.2848 -52.7984 TIMING: 468600 CPU: 1494.45, 0.0030904/step Wall: 1494.45, 0.0030904/step, 0.0269552 hours remaining, 240.222656 MB of memory in use. ENERGY: 468600 4064.4032 20679.0519 14479.2889 248.7814 -203233.3713 3016.9784 116.8479 0.0000 52030.2188 -108597.8008 299.0184 -160628.0196 -108244.3635 299.4308 -32.0319 -5.1263 765251.4478 8.3807 8.1690 PRESSURE: 468640 -58.0703 -176.779 7.15998 -107.512 -199.042 270.755 -85.7635 254.003 292.409 GPRESSURE: 468640 -32.1331 -130.189 46.4006 -119.462 -132.346 236.656 38.154 210.62 262.963 PRESSAVG: 468640 -69.5365 -115.215 -5.62499 -67.3525 83.9357 -37.7335 -70.5801 -33.1049 38.1427 GPRESSAVG: 468640 -73.0458 -116.141 -6.76007 -70.8273 90.7345 -40.477 -65.7089 -41.9739 34.0292 TIMING: 468640 CPU: 1494.57, 0.0030968/step Wall: 1494.57, 0.0030968/step, 0.0269766 hours remaining, 240.382812 MB of memory in use. ENERGY: 468640 3993.6677 20438.9934 14432.9701 253.8755 -202952.3054 2968.7973 110.5315 0.0000 52199.2176 -108554.2522 299.9896 -160753.4699 -108187.9090 300.0429 11.7657 32.8279 765226.2160 17.5140 17.2393 PRESSURE: 468680 -365.707 85.4836 253.552 171.799 7.1922 -246.507 220.238 -315.17 -198.165 GPRESSURE: 468680 -274.321 179.511 185.503 129.472 -18.8462 -212.888 225.312 -193.318 -178.101 PRESSAVG: 468680 -62.7607 -13.6654 154.595 67.1618 12.9523 25.2679 98.8207 -26.393 0.489605 GPRESSAVG: 468680 -67.8083 -17.4123 152.066 67.8379 10.7374 37.3372 91.1469 -21.5018 6.59025 TIMING: 468680 CPU: 1494.7, 0.00311391/step Wall: 1494.7, 0.00311391/step, 0.027091 hours remaining, 240.382812 MB of memory in use. ENERGY: 468680 3989.3009 20570.0371 14504.1519 254.2341 -203121.5167 2969.9877 121.3198 0.0000 52079.4695 -108633.0158 299.3014 -160712.4853 -108261.5238 298.7863 -185.5598 -157.0895 766184.5636 -16.4396 -16.8269 PRESSURE: 468720 -177.02 111.254 61.5099 167.887 -244.989 -56.0875 50.6443 -63.0763 242.63 GPRESSURE: 468720 -75.0838 -44.0369 173.745 132.407 -233.351 -47.0517 3.98104 -87.1432 205.312 PRESSAVG: 468720 -8.44164 3.46161 107.779 73.1766 33.425 19.991 78.3016 -21.1258 -55.6869 GPRESSAVG: 468720 -2.47994 2.37379 117.633 72.7449 32.3223 9.13187 78.6342 -9.68512 -58.7526 TIMING: 468720 CPU: 1494.82, 0.0031323/step Wall: 1494.82, 0.0031323/step, 0.0272162 hours remaining, 240.382812 MB of memory in use. ENERGY: 468720 4027.1104 20459.1403 14457.8165 276.6174 -203279.9524 2997.4696 117.5462 0.0000 52239.4870 -108704.7650 300.2210 -160944.2520 -108330.8876 299.1536 -59.7927 -34.3743 765600.6223 -10.2345 -9.6367 PRESSURE: 468760 8.83129 211.419 32.2909 217.085 -379.87 -133.668 92.7877 -103.345 -366.151 GPRESSURE: 468760 21.0069 99.1458 -41.3539 313.608 -353.791 -36.1802 0.170021 -134.758 -313.913 PRESSAVG: 468760 30.8313 -23.3134 37.1445 11.4461 -25.9436 -36.2964 72.5742 -21.3442 40.6198 GPRESSAVG: 468760 32.2634 -27.4026 33.5713 23.9575 -26.6491 -36.0022 84.7009 -32.8582 39.35 TIMING: 468760 CPU: 1494.95, 0.00313996/step Wall: 1494.95, 0.00313996/step, 0.0272479 hours remaining, 240.382812 MB of memory in use. ENERGY: 468760 4049.1758 20410.5682 14475.3977 251.8133 -203084.2951 2897.4160 104.5595 0.0000 52011.6775 -108883.6872 298.9118 -160895.3647 -108518.6610 298.6743 -245.7296 -215.5657 765629.3097 15.1692 14.9881 PRESSURE: 468800 -144.98 -180.839 68.7048 -198.545 26.5416 267.533 133.743 249.855 282.095 GPRESSURE: 468800 -80.3511 -148.939 114.544 -159.714 34.5284 277.485 132.046 250.926 293.114 PRESSAVG: 468800 50.7549 -0.857192 14.8193 -6.6044 -43.0964 -6.64723 81.2999 10.1426 -19.8959 GPRESSAVG: 468800 48.7161 -1.49896 15.3454 -8.02264 -38.1957 -3.72976 77.1668 5.6426 -23.7587 TIMING: 468800 CPU: 1495.07, 0.00314751/step Wall: 1495.07, 0.00314751/step, 0.0272784 hours remaining, 240.382812 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: 468800 3904.4952 20500.6429 14477.6053 254.6613 -203378.7156 3175.1121 103.4981 0.0000 52096.9166 -108865.7841 299.4017 -160962.7007 -108490.8424 298.9966 54.5523 82.4306 764442.9865 -4.0792 -4.4128 PRESSURE: 468840 272.875 242.015 121.333 226.583 -524.872 47.7337 89.8759 -5.34534 44.2763 GPRESSURE: 468840 251.369 245.94 132.474 223.25 -372.362 73.6662 188.841 78.9348 -10.8423 PRESSAVG: 468840 56.4933 92.0702 75.0215 76.7514 -49.0493 109.721 86.1032 76.2747 -89.1118 GPRESSAVG: 468840 52.9755 96.6751 71.1742 76.2763 -49.708 124.171 86.0119 86.1379 -86.7066 TIMING: 468840 CPU: 1495.2, 0.00312312/step Wall: 1495.2, 0.00312311/step, 0.0270323 hours remaining, 240.382812 MB of memory in use. ENERGY: 468840 4013.6417 20636.9678 14489.1007 243.9072 -203058.5490 2696.7689 110.6314 0.0000 51980.9392 -108886.5922 298.7352 -160867.5313 -108528.0135 298.7675 -69.2400 -43.9452 764843.7204 -27.2226 -27.8130 PRESSURE: 468880 226.944 42.4897 148.679 0.669415 201.548 92.7473 63.0733 19.4844 30.9532 GPRESSURE: 468880 303.064 -51.2897 110.202 0.153167 145.509 69.0167 105.899 -15.1608 93.9468 PRESSAVG: 468880 -21.0117 15.62 91.8291 -17.0549 -19.0373 12.3271 34.6754 -55.7382 -1.65878 GPRESSAVG: 468880 -24.6463 11.8825 93.2709 -23.7155 -18.9912 -5.49128 39.1624 -42.0495 3.42312 TIMING: 468880 CPU: 1495.32, 0.00312064/step Wall: 1495.32, 0.00312064/step, 0.0269762 hours remaining, 240.382812 MB of memory in use. ENERGY: 468880 3958.9213 20415.9903 14429.1813 264.3572 -203552.4269 3310.6630 113.0635 0.0000 52146.9590 -108913.2913 299.6893 -161060.2502 -108554.1317 299.1860 153.1481 180.8401 763385.2501 -13.9026 -13.4048 PRESSURE: 468920 -24.2805 -70.6172 0.0943131 -118.11 -349.516 -30.4727 -165.198 -94.8359 45.5525 GPRESSURE: 468920 -55.1739 -81.2947 31.7835 -183.151 -279.664 -21.8392 -87.0518 -122.248 90.6318 PRESSAVG: 468920 6.20191 -10.8729 109.454 -57.6848 -35.3394 -46.1476 -24.1882 -114.484 18.3172 GPRESSAVG: 468920 14.9505 -12.3981 111.823 -46.4424 -41.3014 -47.2978 -31.3232 -129.363 14.8922 TIMING: 468920 CPU: 1495.45, 0.00313523/step Wall: 1495.45, 0.00313522/step, 0.0270674 hours remaining, 240.382812 MB of memory in use. ENERGY: 468920 3990.3365 20604.1423 14496.3281 222.7101 -203191.5491 2873.3726 117.1964 0.0000 51951.7818 -108935.6813 298.5676 -160887.4631 -108573.2797 298.6304 -109.4146 -81.4019 764762.5645 -3.6068 -3.8195 PRESSURE: 468960 -78.5147 -25.8524 305.288 -34.3778 64.8271 47.9673 148.379 3.26218 118.623 GPRESSURE: 468960 -53.4676 -23.5129 240.423 -57.9272 120.944 -56.0613 95.7359 94.8582 112.997 PRESSAVG: 468960 -77.8333 10.2598 202.812 -18.6545 -12.1617 -11.2217 35.8349 -57.8915 -10.7306 GPRESSAVG: 468960 -83.5746 11.6466 194.887 -27.8449 -6.47806 -3.90518 35.8207 -63.964 -12.0348 TIMING: 468960 CPU: 1495.57, 0.00311811/step Wall: 1495.57, 0.00311811/step, 0.026885 hours remaining, 240.621094 MB of memory in use. ENERGY: 468960 3945.2711 20567.2409 14507.2740 258.1069 -202794.4665 2798.3900 112.2143 0.0000 51553.6358 -109052.3335 296.2795 -160605.9693 -108690.6028 298.1046 34.9783 60.1580 764940.1141 -33.5752 -34.0292 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 328.345 17.273 16.7208 66.7558 75.9589 190.45 -79.8634 166.095 332.705 GPRESSURE: 469000 341.622 -15.2266 54.915 68.21 199.797 130.93 -154.07 298.213 291.394 PRESSAVG: 469000 -53.9906 -38.5521 123.356 -25.0524 73.037 -20.6713 -7.31814 -65.2314 78.8749 GPRESSAVG: 469000 -51.4623 -43.2932 130.632 -24.8631 70.289 -28.45 -10.3323 -54.814 78.984 TIMING: 469000 CPU: 1495.78, 0.00527915/step Wall: 1495.78, 0.00527915/step, 0.0454593 hours remaining, 240.621094 MB of memory in use. ENERGY: 469000 3898.4249 20542.1415 14458.2369 259.2374 -203406.5927 3172.1375 109.9533 0.0000 51990.9286 -108975.5327 298.7926 -160966.4613 -108616.9301 298.4760 245.6694 277.6043 763603.0132 32.6404 32.6036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 469000 PRESSURE: 469040 236.641 -216.675 130.39 -101.856 140.073 104.125 77.8324 88.4237 -24.5865 GPRESSURE: 469040 230.245 -96.2824 110.686 -28.8553 180.666 109.488 134.324 27.9377 25.4716 PRESSAVG: 469040 72.1086 -31.6982 106.093 57.469 14.3029 59.813 18.5377 44.3978 -44.2241 GPRESSAVG: 469040 67.5123 -26.4044 101.899 49.3917 15.0831 60.3657 31.7202 39.48 -40.3949 TIMING: 469040 CPU: 1495.93, 0.00364446/step Wall: 1495.93, 0.00364446/step, 0.0313423 hours remaining, 240.621094 MB of memory in use. ENERGY: 469040 3989.3564 20514.2890 14524.1129 251.9946 -203487.7616 3111.5238 119.2873 0.0000 52026.2028 -108950.9948 298.9953 -160977.1976 -108601.3727 298.9772 117.3759 145.4606 764445.5496 14.0625 14.0668 PRESSURE: 469080 77.6612 -80.8231 205.542 10.9184 -230.822 67.7803 224.153 -0.307045 259.916 GPRESSURE: 469080 104.419 -48.7429 123.384 -47.7926 -167.925 138.626 331.501 -72.0034 246.204 PRESSAVG: 469080 64.7317 -99.7689 58.4793 8.16236 -115.648 -30.1623 54.5115 -75.3912 29.2357 GPRESSAVG: 469080 70.0546 -90.5723 57.9118 8.51672 -112.262 -27.8455 39.1466 -69.8314 21.0193 TIMING: 469080 CPU: 1496.05, 0.00310675/step Wall: 1496.05, 0.00310675/step, 0.0266836 hours remaining, 240.621094 MB of memory in use. ENERGY: 469080 3954.0932 20566.7119 14431.4324 249.4960 -203197.9119 2922.0431 114.0568 0.0000 51952.3251 -109007.7534 298.5707 -160960.0785 -108645.9907 298.4437 35.5849 60.8990 764363.0208 -7.2268 -7.0626 PRESSURE: 469120 51.1402 -74.722 -24.8832 -0.77266 -232.202 -208.189 19.2981 -238.796 -36.2245 GPRESSURE: 469120 29.0278 71.5519 -83.9941 -23.4953 -103.848 -275.803 -18.6155 -158.957 -52.94 PRESSAVG: 469120 -49.0006 -97.0917 129.592 -14.7689 -103.701 31.5056 172.688 -12.6261 59.4248 GPRESSAVG: 469120 -54.2626 -98.6019 129.664 -1.85047 -102.876 31.2645 176.672 -7.52071 64.4485 TIMING: 469120 CPU: 1496.18, 0.00314761/step Wall: 1496.18, 0.00314761/step, 0.0269995 hours remaining, 240.621094 MB of memory in use. ENERGY: 469120 3912.3171 20450.5363 14414.0243 247.1485 -203331.6862 3260.5663 120.5291 0.0000 51875.7037 -109050.8608 298.1304 -160926.5645 -108685.4156 298.3054 -72.4289 -42.5869 765220.9589 -31.0922 -30.8967 PRESSURE: 469160 -157.428 37.0139 -52.8417 73.2137 192.904 142.778 -46.4922 117.618 110.157 GPRESSURE: 469160 -88.562 -13.3908 -14.4218 -54.065 180.412 88.35 29.3881 209.23 140.083 PRESSAVG: 469160 -77.3731 -75.689 33.8193 -21.1642 9.42904 102.814 61.7665 77.6301 6.9362 GPRESSAVG: 469160 -66.5311 -82.1231 38.8353 -31.6136 2.43949 98.7471 57.43 76.6735 4.36804 TIMING: 469160 CPU: 1496.3, 0.003094/step Wall: 1496.3, 0.003094/step, 0.0265053 hours remaining, 240.621094 MB of memory in use. ENERGY: 469160 3927.1004 20593.7852 14447.7303 241.4054 -203309.8785 3171.2079 116.0702 0.0000 51827.7306 -108984.8484 297.8547 -160812.5790 -108621.4375 298.1938 48.5442 77.3107 763770.0499 -20.3359 -19.9078 PRESSURE: 469200 -417.386 200.981 95.2521 209.962 -167.31 181.293 94.2814 78.0236 80.3485 GPRESSURE: 469200 -350.506 224.912 116.476 245.896 -218.835 140.8 139.045 168.511 150.465 PRESSAVG: 469200 -10.7348 -6.28534 125.66 14.6333 -52.4303 46.4022 128.015 -20.2022 19.8469 GPRESSAVG: 469200 -20.1644 -13.8939 124.467 28.5904 -49.4275 62.7891 134.142 -31.6578 24.6512 TIMING: 469200 CPU: 1496.43, 0.00313023/step Wall: 1496.43, 0.00313023/step, 0.0267809 hours remaining, 240.621094 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: 469200 4029.1179 20473.1760 14470.4039 253.6550 -202890.8975 2852.0812 120.7172 0.0000 51797.9822 -108893.7642 297.6837 -160691.7464 -108548.7869 298.6389 -168.1158 -139.6256 764034.9439 -14.4394 -14.9802 PRESSURE: 469240 94.8346 267.082 215.081 277.103 -144.231 -204.393 168.567 -202.617 106.638 GPRESSURE: 469240 105.526 159.128 177.264 179.056 -78.1364 -141.96 136.914 -325.618 100.495 PRESSAVG: 469240 -23.7636 52.4623 29.5276 60.1895 21.1299 -95.4286 13.689 -143.8 -5.31568 GPRESSAVG: 469240 -17.574 56.1646 29.2285 51.4794 17.8081 -101.539 4.93642 -143.014 -8.18808 TIMING: 469240 CPU: 1496.55, 0.00312318/step Wall: 1496.55, 0.00312318/step, 0.0266858 hours remaining, 240.621094 MB of memory in use. ENERGY: 469240 4002.4364 20422.9230 14592.4152 250.4343 -203517.3207 3200.2482 118.9989 0.0000 51984.7837 -108945.0810 298.7573 -160929.8648 -108579.2154 298.3898 19.0806 42.6281 762228.2478 -2.6498 -2.6513 PRESSURE: 469280 48.313 -2.33887 400.464 -3.17698 181.249 50.8904 312.205 108.454 -132.198 GPRESSURE: 469280 50.9199 -13.1631 389.505 210.361 221.667 56.2946 262.267 97.7775 -107.846 PRESSAVG: 469280 88.3177 -6.05308 236.118 -7.85704 7.27959 -80.8026 164.505 -53.4814 -7.9447 GPRESSAVG: 469280 86.598 -7.11602 236.182 -4.67682 8.16607 -85.1353 169.211 -51.5646 -9.34329 TIMING: 469280 CPU: 1496.68, 0.00312778/step Wall: 1496.68, 0.00312778/step, 0.0266904 hours remaining, 240.621094 MB of memory in use. ENERGY: 469280 3909.2883 20519.4522 14470.6825 246.9755 -203041.0647 2935.2462 120.1560 0.0000 51936.8197 -108902.4442 298.4816 -160839.2638 -108544.5117 298.8092 32.4549 54.9137 763582.7702 29.2175 28.4736 PRESSURE: 469320 -92.9039 170.148 -107.545 140.85 -324.374 -289.275 -129.364 -214.643 20.4595 GPRESSURE: 469320 -70.3169 32.5169 -45.5892 62.2109 -291.945 -326.482 -239.574 -94.5503 45.2111 PRESSAVG: 469320 76.4779 -47.5176 120.546 -57.6458 -126.295 -60.5143 63.2029 12.5808 30.6555 GPRESSAVG: 469320 79.0274 -42.579 123.924 -53.68 -126.331 -64.3707 57.244 14.7818 29.6121 TIMING: 469320 CPU: 1496.8, 0.00310751/step Wall: 1496.8, 0.00310751/step, 0.0264829 hours remaining, 240.621094 MB of memory in use. ENERGY: 469320 3988.4412 20412.2884 14523.1438 252.6742 -202880.1581 2809.3406 120.6449 0.0000 51857.3323 -108916.2929 298.0248 -160773.6252 -108549.1397 298.1198 -132.2728 -105.6836 764470.8155 -6.3872 -5.8972 PRESSURE: 469360 -67.3223 68.8433 -158.159 22.3394 88.9602 159.691 -92.9932 215.975 -104.427 GPRESSURE: 469360 90.2121 175.899 -164.806 183.653 5.45432 141.54 21.9517 163.872 -104.614 PRESSAVG: 469360 -33.9018 41.9285 -81.8125 6.03666 44.9475 -128.443 -66.1195 -60.9094 -55.563 GPRESSAVG: 469360 -39.768 41.819 -75.8009 -5.34985 47.9833 -123.955 -53.6711 -65.3185 -54.6825 TIMING: 469360 CPU: 1496.93, 0.00315124/step Wall: 1496.93, 0.00315124/step, 0.0268205 hours remaining, 240.621094 MB of memory in use. ENERGY: 469360 3914.3783 20502.4687 14566.7308 229.6822 -203240.6881 2973.5426 119.9025 0.0000 52055.1622 -108878.8209 299.1617 -160933.9831 -108517.3980 298.2874 -27.5962 -2.9826 764625.5113 -14.8391 -15.4891 PRESSURE: 469400 -646.654 215.339 -280.283 189.289 -411.939 54.3689 -122.717 21.1741 -43.4516 GPRESSURE: 469400 -611.23 44.3936 -346.299 69.4578 -331.194 39.6138 -11.3106 28.4909 -78.2499 PRESSAVG: 469400 -90.1582 27.9551 -180.618 -20.5663 85.8205 73.2795 -59.6106 90.7598 3.93129 GPRESSAVG: 469400 -87.9165 27.0854 -193.273 -18.505 82.8273 70.5395 -61.1552 89.5597 5.67503 TIMING: 469400 CPU: 1497.05, 0.00312121/step Wall: 1497.05, 0.00312121/step, 0.0265303 hours remaining, 240.621094 MB of memory in use. ENERGY: 469400 3983.8120 20390.9275 14543.5156 270.4902 -203209.6832 2972.2406 118.1481 0.0000 52095.3198 -108835.2295 299.3925 -160930.5493 -108463.4650 298.3327 -367.3481 -340.2243 764867.1833 -0.1355 0.1953 PRESSURE: 469440 -174.718 -183.166 -140.643 -167.649 -153.059 13.2904 -30.4827 -67.7892 57.3802 GPRESSURE: 469440 -82.0064 -104.552 -168.429 -143.99 -180.3 38.2374 26.2171 -132.958 68.69 PRESSAVG: 469440 32.6712 -64.9173 -184.484 -65.8779 52.0208 27.6319 -44.2182 -32.1765 22.1854 GPRESSAVG: 469440 32.8992 -70.0003 -179.164 -62.2542 50.7883 26.5155 -42.2927 -30.1241 23.7126 TIMING: 469440 CPU: 1497.18, 0.0031155/step Wall: 1497.18, 0.0031155/step, 0.0264471 hours remaining, 240.621094 MB of memory in use. ENERGY: 469440 3942.1877 20597.8603 14528.9647 236.7787 -203019.2783 2817.6681 112.9711 0.0000 51987.3465 -108795.5013 298.7720 -160782.8478 -108445.7718 298.8928 -90.1324 -64.5387 764892.0307 35.6258 35.8000 PRESSURE: 469480 -134.496 127.211 124.1 147.322 -53.54 109.05 188.191 14.2378 532.09 GPRESSURE: 469480 -150.771 -18.9782 136.355 -3.62434 46.539 80.71 203.855 62.02 535.323 PRESSAVG: 469480 47.7175 -107.759 -65.0191 -89.3365 73.9503 98.6922 8.4113 20.141 -17.4557 GPRESSAVG: 469480 48.9534 -105.708 -67.1668 -89.8244 76.5623 98.1601 -1.53366 16.4733 -21.0366 TIMING: 469480 CPU: 1497.3, 0.0031256/step Wall: 1497.3, 0.0031256/step, 0.0264982 hours remaining, 240.621094 MB of memory in use. ENERGY: 469480 3953.7889 20453.1823 14562.6962 231.9869 -203137.0075 3101.1662 128.2315 0.0000 51981.6456 -108724.3097 298.7392 -160705.9553 -108367.5479 298.9955 114.6847 143.6970 765492.3004 34.7374 34.8264 PRESSURE: 469520 -110.637 -234.17 86.0358 -230.657 450.914 5.2857 117.141 -45.894 66.0966 GPRESSURE: 469520 -87.2435 -86.4776 94.1477 -121.36 450.873 -22.2679 8.82175 -50.795 123.595 PRESSAVG: 469520 -107.47 -31.0165 5.05342 -16.47 7.25356 -13.271 54.4012 -79.213 29.8998 GPRESSAVG: 469520 -115.083 -20.1561 8.45573 -17.9367 8.83559 -17.4199 60.2019 -74.8491 34.6 TIMING: 469520 CPU: 1497.43, 0.00313985/step Wall: 1497.43, 0.00313985/step, 0.0265841 hours remaining, 240.621094 MB of memory in use. ENERGY: 469520 3940.2232 20466.3144 14548.0171 243.5641 -203021.1837 3077.4126 117.0689 0.0000 51945.9884 -108682.5949 298.5343 -160628.5833 -108315.0077 298.5683 135.4580 162.4082 765545.3900 -23.4390 -23.8824 PRESSURE: 469560 131.505 -20.2652 76.4809 -33.4718 412.157 69.4144 12.0516 17.1652 57.5192 GPRESSURE: 469560 124.404 -100.025 165.012 -51.7479 581.898 43.503 -3.88632 -67.8392 -24.0074 PRESSAVG: 469560 -49.158 41.2129 80.5112 38.3962 108.438 -42.0762 67.0225 -107.376 23.721 GPRESSAVG: 469560 -50.9635 34.42 77.7733 37.9829 108.132 -33.4485 67.8222 -105.879 25.8179 TIMING: 469560 CPU: 1497.55, 0.00312236/step Wall: 1497.55, 0.00312236/step, 0.0264013 hours remaining, 240.621094 MB of memory in use. ENERGY: 469560 3953.7739 20471.0513 14600.9614 246.8652 -203310.5120 3213.1232 115.2518 0.0000 51937.0185 -108772.4667 298.4828 -160709.4852 -108417.4019 299.2644 200.3938 227.4315 763644.1688 27.6669 27.6621 PRESSURE: 469600 -280.702 -2.77059 191.421 -19.79 240.64 146.652 88.1909 54.5789 255.955 GPRESSURE: 469600 -209.543 64.317 279.959 -55.0929 230.094 102.385 31.0711 18.4557 264.359 PRESSAVG: 469600 52.603 -98.1922 124.619 -119.255 -64.587 54.8589 35.8332 -7.35376 101.048 GPRESSAVG: 469600 54.9922 -104.254 129.565 -110.257 -64.8649 57.5815 35.6365 -14.8642 98.637 TIMING: 469600 CPU: 1497.68, 0.00312694/step Wall: 1497.68, 0.00312694/step, 0.0264052 hours remaining, 240.621094 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: 469600 3959.2297 20412.0765 14654.1625 255.4163 -203270.6746 3281.0171 113.9486 0.0000 51820.1145 -108774.7095 297.8109 -160594.8240 -108418.8853 298.9029 71.9641 94.9698 764661.1410 29.6881 29.5881 PRESSURE: 469640 -175.24 -28.9977 27.3416 -27.8499 78.088 -27.2151 -99.207 -66.7631 -243.939 GPRESSURE: 469640 -162.385 46.5887 47.271 17.4839 203.78 -28.9958 -103.374 97.7799 -294.878 PRESSAVG: 469640 -113.632 -38.1349 151.219 -42.4052 51.1091 214.646 30.5491 133.397 13.7627 GPRESSAVG: 469640 -107.658 -33.1305 140.714 -45.7452 47.1325 211.099 35.6592 141.795 12.6917 TIMING: 469640 CPU: 1497.8, 0.00309911/step Wall: 1497.8, 0.00309911/step, 0.0261359 hours remaining, 240.621094 MB of memory in use. ENERGY: 469640 4047.9233 20424.4336 14478.6220 258.5618 -203341.5744 3179.5233 117.6924 0.0000 52031.9475 -108802.8705 299.0283 -160834.8180 -108444.9061 298.8760 -113.6971 -84.4945 764797.4404 -16.2534 -15.9445 PRESSURE: 469680 36.507 -40.6693 23.3856 -16.9897 140.902 168.068 -33.17 160.432 -292.971 GPRESSURE: 469680 106.656 -87.2661 59.7036 6.85826 136.017 166.702 25.9557 123.478 -268.795 PRESSAVG: 469680 -135.518 64.266 -25.2936 77.7567 79.3196 66.2487 -112.42 26.9146 -1.89557 GPRESSAVG: 469680 -135.549 63.0903 -20.4217 72.5667 76.983 65.6189 -118.699 16.6231 1.30141 TIMING: 469680 CPU: 1497.93, 0.00310793/step Wall: 1497.93, 0.00310793/step, 0.0261756 hours remaining, 240.621094 MB of memory in use. ENERGY: 469680 3997.6229 20357.6114 14498.4809 238.8466 -203046.7382 3055.2208 114.7381 0.0000 52007.3594 -108776.8580 298.8870 -160784.2174 -108413.6822 299.2186 -38.5208 -8.7075 765225.3148 -19.3647 -19.0883 PRESSURE: 469720 -379.938 -142.788 84.9472 -146.234 69.9846 123.307 7.9106 139.125 -335.858 GPRESSURE: 469720 -347.238 -113.477 110.789 23.1193 91.7468 134.552 -57.1211 142.289 -302.531 PRESSAVG: 469720 -41.8567 -63.9281 95.707 -55.4594 55.6844 90.8187 25.8563 110.653 20.3647 GPRESSAVG: 469720 -44.118 -68.0394 97.0826 -38.7214 63.7291 95.9519 23.7027 121.338 16.3764 TIMING: 469720 CPU: 1498.05, 0.00313153/step Wall: 1498.05, 0.00313153/step, 0.0263397 hours remaining, 240.621094 MB of memory in use. ENERGY: 469720 3937.0858 20453.6432 14522.5620 230.9535 -202798.7670 2809.4663 109.7631 0.0000 51978.0765 -108757.2166 298.7187 -160735.2931 -108386.3786 298.6768 -215.2705 -186.0074 766092.6374 11.3975 11.9958 PRESSURE: 469760 -1.58731 102.373 45.2255 101.11 -282.2 -85.6039 -56.2765 -39.1592 -69.9659 GPRESSURE: 469760 -3.74808 110.52 74.9358 112.455 -309.906 -109.6 -183.404 -29.2005 40.2448 PRESSAVG: 469760 -40.1613 16.4814 74.1031 10.5134 36.674 8.70228 -12.4419 30.7789 -42.8263 GPRESSAVG: 469760 -36.6126 23.4972 73.3366 -4.43909 32.893 -1.93699 -5.93057 33.6405 -41.8714 TIMING: 469760 CPU: 1498.18, 0.00312527/step Wall: 1498.18, 0.00312527/step, 0.0262523 hours remaining, 240.621094 MB of memory in use. ENERGY: 469760 4019.8931 20363.9696 14513.3881 261.1121 -202902.3976 2902.9371 115.2366 0.0000 52009.9915 -108715.8695 298.9021 -160725.8610 -108349.9555 298.6279 -117.9178 -91.1364 766355.9370 -15.4379 -15.1970 PRESSURE: 469800 132.94 -32.5931 -48.0899 4.25912 256.85 -178.5 -38.531 -110.246 -209.786 GPRESSURE: 469800 176.2 -27.7423 -102.011 58.7145 262.658 -188.048 -39.0376 -59.4097 -198.47 PRESSAVG: 469800 -98.3827 43.0633 99.3457 61.6829 191.852 -20.9224 50.2139 41.708 -11.6829 GPRESSAVG: 469800 -104.78 49.0569 97.2367 53.8611 195.55 -12.3745 41.7883 30.717 -8.54298 TIMING: 469800 CPU: 1498.3, 0.00311369/step Wall: 1498.3, 0.0031137/step, 0.0261204 hours remaining, 240.691406 MB of memory in use. ENERGY: 469800 3972.5306 20447.8222 14576.3901 249.8899 -202867.3852 2986.0476 109.1170 0.0000 51823.2412 -108702.3467 297.8289 -160525.5878 -108334.3703 298.9454 60.0014 80.1294 765817.8097 27.2621 27.4088 PRESSURE: 469840 -206.328 86.6954 83.8495 123.31 -234.784 96.8306 125.683 162.084 49.0316 GPRESSURE: 469840 -157.814 134.737 10.7151 62.647 -170.963 16.8914 221.543 227.78 25.089 PRESSAVG: 469840 35.7246 12.7571 -32.7942 46.8818 -54.7988 -86.2682 0.518294 -16.2469 20.0756 GPRESSAVG: 469840 45.135 6.32143 -22.5105 58.272 -55.6357 -88.0554 3.54753 -6.93888 12.1125 TIMING: 469840 CPU: 1498.43, 0.00313075/step Wall: 1498.43, 0.00313075/step, 0.0262287 hours remaining, 240.691406 MB of memory in use. ENERGY: 469840 4026.0075 20313.2482 14524.2676 250.7919 -203117.5743 2922.7772 110.6901 0.0000 52220.5699 -108749.2219 300.1123 -160969.7918 -108372.0986 298.5605 -130.6935 -101.2293 764749.9423 0.3338 0.5372 PRESSURE: 469880 -399.099 -53.2105 33.808 -61.9022 -474.215 -39.7592 96.9889 1.63717 -388.509 GPRESSURE: 469880 -371.854 -91.9151 31.0961 0.65948 -411.845 -115.511 33.7213 -73.8214 -393.084 PRESSAVG: 469880 17.4967 5.56821 -28.1699 22.1779 -53.4576 -13.1525 20.8256 38.1605 -35.3064 GPRESSAVG: 469880 10.6363 7.56729 -25.764 14.5022 -55.2519 -26.0167 21.5256 39.5845 -24.6359 TIMING: 469880 CPU: 1498.55, 0.00313387/step Wall: 1498.55, 0.00313387/step, 0.02622 hours remaining, 240.691406 MB of memory in use. ENERGY: 469880 4017.6478 20360.1407 14535.3886 256.6434 -203044.5558 3031.3552 115.8844 0.0000 52038.8031 -108688.6926 299.0677 -160727.4957 -108322.8322 299.1648 -420.6077 -392.2611 766146.4794 -23.7558 -23.0838 PRESSURE: 469920 243.042 65.7782 -330.413 77.5836 -52.3251 -135.302 -324.155 -104.924 444.591 GPRESSURE: 469920 221.444 39.2696 -362.208 -34.9012 40.4406 -138.733 -277.718 -87.0823 454.063 PRESSAVG: 469920 108.255 -85.1877 -80.0089 -86.69 0.0224619 -103.129 -39.812 -56.641 -38.2314 GPRESSAVG: 469920 112.843 -82.6562 -91.4078 -88.87 0.556106 -95.5861 -38.299 -54.1999 -43.0076 TIMING: 469920 CPU: 1498.68, 0.00313395/step Wall: 1498.68, 0.00313395/step, 0.0261859 hours remaining, 240.691406 MB of memory in use. ENERGY: 469920 3912.7038 20500.2443 14482.1112 261.0043 -203583.5719 3527.8992 117.3437 0.0000 52146.7643 -108635.5011 299.6882 -160782.2655 -108278.1877 299.7760 211.7694 238.6490 764577.5044 23.3488 23.4637 PRESSURE: 469960 158.666 92.2484 31.7141 79.4641 24.3638 -19.6303 -24.8325 24.5253 -8.87127 GPRESSURE: 469960 193.411 130.221 69.2878 138.677 34.1738 -39.1621 126.971 -35.3383 39.5166 PRESSAVG: 469960 175.564 -75.6641 113.385 -71.843 -54.9582 -218.511 91.4063 -171.155 145.244 GPRESSAVG: 469960 177.345 -75.4003 116.641 -76.0698 -54.0566 -214.018 80.7701 -187.618 141.443 TIMING: 469960 CPU: 1498.8, 0.00315528/step Wall: 1498.8, 0.00315528/step, 0.0263291 hours remaining, 240.691406 MB of memory in use. ENERGY: 469960 3985.1199 20500.3085 14537.9115 253.3212 -203548.5727 3289.6771 108.6096 0.0000 52143.3838 -108730.2412 299.6687 -160873.6250 -108376.2535 299.4279 58.0527 89.0337 763990.2901 88.6164 88.2440 PRESSURE: 470000 -87.4429 -144.567 66.1587 -151.246 -213.744 62.1506 22.6579 57.2621 -351.198 GPRESSURE: 470000 -90.4861 -112.526 78.4407 -132.853 -75.3204 79.6192 -44.0517 127.982 -421.893 PRESSAVG: 470000 30.9 -147.388 107.099 -156.379 10.5604 -94.3703 49.81 -67.323 16.2162 GPRESSAVG: 470000 28.7629 -155.197 109.878 -140.275 14.7871 -94.1481 66.4444 -49.5825 14.9117 TIMING: 470000 CPU: 1498.93, 0.00321064/step Wall: 1498.93, 0.00321064/step, 0.0267554 hours remaining, 240.691406 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: 470000 4085.9982 20521.0273 14522.5737 260.3778 -203330.2427 2913.8314 115.9682 0.0000 52148.1475 -108762.3186 299.6961 -160910.4661 -108409.6357 299.3304 -217.4616 -195.8999 764928.9657 19.2255 19.4873 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 -30.1083 158.651 -76.5842 135.275 236.949 -44.9666 -47.7321 -113.423 -167.624 GPRESSURE: 470040 43.5091 175.125 -17.0589 75.0272 200.201 -145.296 -78.766 -197.885 -114.065 PRESSAVG: 470040 -55.6783 31.8043 35.5724 17.1869 49.2975 -56.9742 29.8716 -94.7902 -111.135 GPRESSAVG: 470040 -56.1864 30.4487 30.2213 7.8517 39.475 -63.5333 26.3413 -100.466 -102.093 TIMING: 470040 CPU: 1499.1, 0.00418571/step Wall: 1499.1, 0.00418571/step, 0.0348344 hours remaining, 240.691406 MB of memory in use. ENERGY: 470040 4000.8376 20540.1098 14466.6586 223.5255 -203037.7948 3027.5604 114.0716 0.0000 51852.1647 -108812.8667 297.9951 -160665.0313 -108461.3578 299.2094 13.0724 43.2149 765462.7100 -39.1719 -39.6016 PRESSURE: 470080 63.2384 -194.519 -86.5864 -192.474 131.177 5.8931 -31.8911 -126.649 401.557 GPRESSURE: 470080 89.3028 -181.76 -143.33 -68.7278 205.445 109.599 26.3767 -204.732 374.845 PRESSAVG: 470080 -8.24938 -42.9636 6.59828 -53.5021 -23.7945 28.966 65.4195 -83.5043 65.0495 GPRESSAVG: 470080 -10.8677 -37.0011 -0.491128 -41.3995 -16.0279 36.4281 65.8081 -88.1429 62.2604 TIMING: 470080 CPU: 1499.22, 0.00311547/step Wall: 1499.22, 0.00311547/step, 0.025893 hours remaining, 240.691406 MB of memory in use. ENERGY: 470080 4000.2737 20517.1775 14486.9324 240.5912 -203229.0838 3440.8944 109.5465 0.0000 51738.0575 -108695.6107 297.3393 -160433.6681 -108336.2802 298.1394 198.6574 223.1976 766138.8595 11.0019 11.7882 PRESSURE: 470120 -298.782 180.694 -51.4405 165.07 -1.15302 181.227 -14.2916 160.601 27.22 GPRESSURE: 470120 -231.533 49.7887 76.1495 143.444 -23.7955 170.508 -79.8522 206.188 67.3311 PRESSAVG: 470120 -9.6235 80.4836 48.1869 74.3584 11.442 65.7253 99.2215 -19.152 20.1149 GPRESSAVG: 470120 -7.84886 71.2057 54.537 62.8326 10.1957 54.9151 104.135 -17.4876 17.573 TIMING: 470120 CPU: 1499.35, 0.00312539/step Wall: 1499.35, 0.00312539/step, 0.0259407 hours remaining, 240.691406 MB of memory in use. ENERGY: 470120 3980.0584 20494.4958 14516.5090 253.5184 -203476.2007 3336.9743 116.2022 0.0000 52096.9346 -108681.5080 299.4018 -160778.4426 -108304.4068 299.0652 -90.9049 -62.6660 766414.7670 7.3111 6.6400 PRESSURE: 470160 -94.5892 2.5473 -108.656 -24.5596 -167.633 27.3567 -43.0599 61.7526 -225.553 GPRESSURE: 470160 -101.026 -37.3064 -62.8027 90.3142 -107.807 91.0751 12.757 109.087 -222.146 PRESSAVG: 470160 31.4882 9.81593 -24.3075 -12.2083 -69.8731 -14.1297 18.6898 6.56933 -37.0656 GPRESSAVG: 470160 24.9963 11.6847 -15.2339 -5.90405 -66.7741 -0.103693 9.3032 4.01207 -32.7697 TIMING: 470160 CPU: 1499.47, 0.00310181/step Wall: 1499.47, 0.00310181/step, 0.0257106 hours remaining, 240.691406 MB of memory in use. ENERGY: 470160 3964.1481 20546.8670 14538.2434 270.9766 -203179.0376 3071.3339 110.4589 0.0000 51902.6748 -108774.3349 298.2854 -160677.0097 -108419.0380 298.8524 -162.5917 -143.6597 766348.2938 -25.1502 -24.8492 PRESSURE: 470200 122.521 141.805 -0.743152 109.495 83.1382 -5.91902 73.2631 21.3625 342.049 GPRESSURE: 470200 141.363 36.996 -7.3585 183.993 147.345 -6.5084 36.7844 26.1998 334.778 PRESSAVG: 470200 5.05533 8.17872 -93.2544 -25.2023 -13.5041 11.8872 -23.2812 43.5292 16.4298 GPRESSAVG: 470200 12.7572 2.08513 -100.93 -24.259 -17.8536 0.543143 -20.263 49.5978 10.1849 TIMING: 470200 CPU: 1499.6, 0.00311895/step Wall: 1499.6, 0.00311895/step, 0.025818 hours remaining, 240.691406 MB of memory in use. ENERGY: 470200 4080.3645 20306.6353 14453.4052 257.4529 -203616.5975 3564.4162 105.7295 0.0000 52104.8262 -108743.7677 299.4472 -160848.5939 -108388.4516 298.8066 182.5694 207.8288 766140.0218 2.6604 1.6962 PRESSURE: 470240 -71.2199 -155.377 -49.6092 -189.117 -202.445 59.2537 -20.7181 24.248 107.312 GPRESSURE: 470240 -150.933 -184.457 42.7409 -152.46 -132.794 68.608 29.3098 197.526 183.908 PRESSAVG: 470240 12.6357 -55.7401 -108.653 -84.858 69.9215 79.972 -50.806 78.9398 96.3777 GPRESSAVG: 470240 4.85397 -38.4484 -102.408 -82.0784 72.0411 81.7745 -56.8035 76.6273 104.157 TIMING: 470240 CPU: 1499.72, 0.00310007/step Wall: 1499.72, 0.00310007/step, 0.0256272 hours remaining, 240.691406 MB of memory in use. ENERGY: 470240 4077.6468 20676.2939 14545.5238 256.5724 -203355.0544 3225.6495 114.2123 0.0000 51615.8716 -108843.2841 296.6371 -160459.1557 -108490.8915 298.6695 -55.4510 -33.2731 766983.3309 59.6450 60.3508 PRESSURE: 470280 -201.294 9.35727 19.6753 -39.9081 -254.828 -34.1239 -24.8782 -60.5972 -319.489 GPRESSURE: 470280 -127.954 15.6863 73.9346 -14.6138 -276.967 -8.83449 9.9924 -121.211 -295.307 PRESSAVG: 470280 2.53878 -16.8622 127.446 -65.3482 -34.8918 -78.9999 113.761 -114.591 19.3379 GPRESSAVG: 470280 7.06109 -34.4081 127.093 -71.0189 -31.897 -67.8074 117.196 -124.876 11.3792 TIMING: 470280 CPU: 1499.85, 0.0031092/step Wall: 1499.85, 0.0031092/step, 0.0256682 hours remaining, 240.691406 MB of memory in use. ENERGY: 470280 4001.1180 20543.2594 14480.8924 267.5187 -203110.4023 2919.6373 122.3883 0.0000 51879.5826 -108896.0058 298.1527 -160775.5883 -108540.0834 298.4225 -258.5370 -233.4094 767481.8739 -4.3384 -4.4856 PRESSURE: 470320 97.0297 -100.475 -177.78 -129.024 -89.0669 166.61 -251.287 150.552 -242.463 GPRESSURE: 470320 55.349 -90.7088 -43.0704 -31.5339 -23.3806 88.2888 -362.328 120.048 -200.64 PRESSAVG: 470320 -147.272 13.3891 -34.3841 -31.1445 54.6781 -5.95963 -92.4096 -18.1241 -42.8306 GPRESSAVG: 470320 -146.424 25.4714 -35.9114 -27.7202 46.3195 -14.5971 -94.9595 -12.2289 -36.2138 TIMING: 470320 CPU: 1499.97, 0.00309242/step Wall: 1499.97, 0.00309242/step, 0.0254953 hours remaining, 240.691406 MB of memory in use. ENERGY: 470320 4001.4572 20521.8802 14580.4852 241.8968 -203087.4493 2886.3355 117.7986 0.0000 51867.5459 -108870.0499 298.0835 -160737.5958 -108508.2026 298.7774 -78.1666 -56.2238 766955.3629 -45.1414 -45.4393 PRESSURE: 470360 -267.857 74.4941 -52.7298 52.3741 -73.7141 -169.605 -67.228 -230.686 -93.0668 GPRESSURE: 470360 -171.63 39.6904 -4.09178 -57.1706 -45.3396 -214.914 -112.444 -131.41 -142.002 PRESSAVG: 470360 2.33846 -101.8 49.8934 -123.888 9.65297 -9.36392 -6.70248 -50.7469 30.8022 GPRESSAVG: 470360 5.61082 -112.291 49.1585 -129.905 16.8879 -16.083 -5.89408 -49.2803 20.2621 TIMING: 470360 CPU: 1500.09, 0.00310058/step Wall: 1500.09, 0.00310058/step, 0.0255281 hours remaining, 240.691406 MB of memory in use. ENERGY: 470360 3959.3461 20505.3057 14541.5372 256.2607 -203676.3988 3454.1250 110.9158 0.0000 51991.2587 -108857.6496 298.7945 -160848.9084 -108503.0938 298.6635 -144.8793 -119.6571 766611.8412 14.2646 14.2536 PRESSURE: 470400 -209.827 -17.5791 126.624 -11.0504 -49.475 7.17486 171.043 -24.5405 147.552 GPRESSURE: 470400 -179.109 28.6617 39.4213 -22.7612 -2.97506 41.7537 106.486 -61.9071 156.28 PRESSAVG: 470400 -51.919 -4.17935 -0.568814 -11.1922 64.4617 -54.8784 29.0584 -94.7959 63.0511 GPRESSAVG: 470400 -51.9683 9.89061 -10.3146 -7.00255 52.7533 -46.1635 35.7316 -96.8182 74.1801 TIMING: 470400 CPU: 1500.22, 0.00312372/step Wall: 1500.22, 0.00312372/step, 0.0256839 hours remaining, 240.691406 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: 470400 3943.9661 20605.7448 14471.4128 268.6785 -203094.5389 3051.6117 107.0862 0.0000 51759.3214 -108886.7173 297.4615 -160646.0388 -108529.2514 298.4907 -37.2498 -8.6011 767691.8608 25.1980 24.9884 PRESSURE: 470440 -277.824 -88.0752 -352.442 -52.4627 -505.213 207.717 -272.329 160.134 -155.378 GPRESSURE: 470440 -240.351 -26.6967 -276.282 0.215163 -535.625 256.741 -251.978 165.421 -91.0776 PRESSAVG: 470440 109.415 45.6481 -52.1151 64.3606 -80.0966 -20.1014 13.6846 -63.6734 -9.16082 GPRESSAVG: 470440 101.818 39.7394 -41.9588 59.9408 -71.9423 -28.0942 15.8886 -51.1478 -9.11396 TIMING: 470440 CPU: 1500.34, 0.0031081/step Wall: 1500.34, 0.0031081/step, 0.025521 hours remaining, 240.691406 MB of memory in use. ENERGY: 470440 4118.1536 20526.4850 14545.8948 222.4182 -203410.0853 3035.2467 119.8930 0.0000 51912.9763 -108929.0177 298.3446 -160841.9941 -108568.6973 298.2272 -312.8051 -289.0178 767315.2850 6.7193 6.9207 PRESSURE: 470480 285.553 -167.405 57.008 -112.321 71.9942 131.545 158.06 77.2157 341.282 GPRESSURE: 470480 291.14 -176.15 79.0512 -105.958 156.275 164.737 27.4545 63.9732 333.269 PRESSAVG: 470480 69.7033 -136.902 -136.742 -96.0912 -74.0519 43.7348 -42.1036 3.42609 -49.401 GPRESSAVG: 470480 78.9587 -143.214 -131.317 -89.2676 -78.9349 48.8459 -58.3841 -0.980267 -52.2666 TIMING: 470480 CPU: 1500.47, 0.00309357/step Wall: 1500.47, 0.00309357/step, 0.0253673 hours remaining, 240.691406 MB of memory in use. ENERGY: 470480 3944.5724 20393.0473 14506.5845 240.1889 -203826.2542 3596.2267 125.6454 0.0000 52054.6132 -108965.3759 299.1586 -161019.9891 -108588.4352 298.5499 232.9430 260.2278 765783.1088 -17.9165 -17.4143 PRESSURE: 470520 254.047 -85.5376 -69.6426 -33.9388 -236.142 -83.6647 55.166 -104.965 383.223 GPRESSURE: 470520 286.932 -79.4796 -83.4069 -33.1203 -183.328 -31.3612 16.5194 -109.125 392.962 PRESSAVG: 470520 196.243 -82.2792 -99.0492 -24.3859 -161.524 64.8089 14.9778 19.5843 44.5894 GPRESSAVG: 470520 185.131 -75.1827 -102.39 -21.6113 -153.847 67.6201 23.8755 23.0001 47.8479 TIMING: 470520 CPU: 1500.59, 0.00309629/step Wall: 1500.59, 0.00309629/step, 0.0253551 hours remaining, 240.691406 MB of memory in use. ENERGY: 470520 4021.5292 20401.5960 14520.5458 240.2642 -203513.3882 3304.1441 121.4484 0.0000 51900.7410 -109003.1196 298.2743 -160903.8606 -108640.7880 298.1463 133.7094 165.5218 766307.0325 26.4361 26.3774 PRESSURE: 470560 -210.21 -13.8062 11.9676 32.2885 -204.281 160.207 86.019 156.608 -425.95 GPRESSURE: 470560 -224.859 56.1133 73.6494 -8.13531 -168.635 166.538 124.495 136.123 -384.198 PRESSAVG: 470560 2.51645 -88.671 -41.7007 -36.0365 -47.2627 81.4792 63.2791 75.6817 -55.6058 GPRESSAVG: 470560 14.4128 -94.2041 -51.4403 -39.0988 -61.0496 71.4821 67.4549 68.992 -52.8534 TIMING: 470560 CPU: 1500.71, 0.003097/step Wall: 1500.71, 0.003097/step, 0.0253266 hours remaining, 240.691406 MB of memory in use. ENERGY: 470560 3979.6662 20292.8902 14480.7354 249.6489 -203133.2765 2905.6806 118.7396 0.0000 52130.4489 -108975.4668 299.5944 -161105.9156 -108605.1631 298.1566 -280.1471 -259.2310 766055.8736 -33.4507 -33.1634 PRESSURE: 470600 231.056 -66.7293 235.959 -28.9233 16.7917 -46.419 181.688 -24.1836 -141.276 GPRESSURE: 470600 208.182 -22.756 260.457 -73.8454 -11.5954 -6.56929 160.72 -62.6089 4.407 PRESSAVG: 470600 138.061 -48.499 97.0822 -6.84907 -106.298 123.181 104.347 145.289 -3.69364 GPRESSAVG: 470600 133.597 -36.9232 106.543 -16.3621 -93.7155 138.162 98.8398 147.772 -11.8592 TIMING: 470600 CPU: 1500.84, 0.00315344/step Wall: 1500.84, 0.00315344/step, 0.0257531 hours remaining, 240.691406 MB of memory in use. ENERGY: 470600 3938.1824 20527.7269 14501.0627 242.0754 -203167.0859 2923.0477 117.7226 0.0000 52004.2970 -108912.9712 298.8694 -160917.2682 -108546.6637 298.3571 35.5240 66.9977 765649.6225 9.3563 9.3406 PRESSURE: 470640 -77.6548 -113.875 385.733 -96.6166 418.303 91.0326 237.374 54.1545 109.034 GPRESSURE: 470640 21.9138 -225.3 407.461 -143.723 344.694 149.981 102.238 -99.3985 148 PRESSAVG: 470640 8.7561 -125.487 161.547 -95.2099 -88.1009 52.7955 55.9793 48.5377 -79.2734 GPRESSAVG: 470640 13.109 -136.513 157.208 -95.206 -92.4657 42.8497 60.1135 39.4447 -80.1109 TIMING: 470640 CPU: 1500.97, 0.00312862/step Wall: 1500.97, 0.00312862/step, 0.0255156 hours remaining, 240.691406 MB of memory in use. ENERGY: 470640 3966.2440 20551.1630 14531.6196 254.7902 -203349.6357 3077.4877 116.8651 0.0000 52029.6172 -108821.8488 299.0149 -160851.4661 -108466.0469 298.8614 149.8940 171.5362 764154.3066 -52.8727 -53.1559 PRESSURE: 470680 269.074 -16.6775 -12.6796 -21.1546 62.0837 389.84 -158.061 294.694 314.672 GPRESSURE: 470680 290.201 -111.539 23.3078 46.6196 122.462 425.66 -135.032 278.807 320.603 PRESSAVG: 470680 49.9371 -99.9529 121.897 -91.5979 2.93354 105.909 -37.7427 41.8387 -8.23562 GPRESSAVG: 470680 43.8301 -98.6686 117.928 -83.0714 6.3451 110.648 -37.0509 49.9972 -5.37034 TIMING: 470680 CPU: 1501.09, 0.00311092/step Wall: 1501.09, 0.00311092/step, 0.0253367 hours remaining, 240.691406 MB of memory in use. ENERGY: 470680 3934.2911 20510.4875 14563.8754 238.3411 -203113.8632 3182.2283 123.1696 0.0000 51823.0900 -108738.3801 297.8280 -160561.4702 -108380.5809 299.1350 215.2764 244.4221 765079.9058 14.8783 14.9349 PRESSURE: 470720 -91.225 92.2704 -0.432103 64.9383 -135.946 87.9233 -86.4667 2.30853 515.276 GPRESSURE: 470720 20.1225 25.3123 -15.9146 76.9699 -132.41 95.9883 -102.28 158.169 471.772 PRESSAVG: 470720 47.7651 -67.2195 60.0505 -81.9928 -48.5126 -3.20973 -52.4841 -102.443 86.2485 GPRESSAVG: 470720 53.0487 -61.7342 63.5578 -80.8988 -55.8627 1.01399 -58.0446 -95.4456 87.4971 TIMING: 470720 CPU: 1501.22, 0.00312786/step Wall: 1501.22, 0.00312786/step, 0.02544 hours remaining, 240.691406 MB of memory in use. ENERGY: 470720 4015.7387 20490.4600 14527.7241 247.7153 -203413.0144 3084.7159 119.5216 0.0000 52198.1637 -108728.9750 299.9836 -160927.1387 -108369.7390 299.1303 96.0352 119.8285 765809.0463 28.5003 28.2277 PRESSURE: 470760 -192.955 -300.168 -4.77202 -287.16 150.698 -32.918 -80.1361 19.7027 -330.308 GPRESSURE: 470760 -100.915 -250.744 73.0071 -273.14 133.715 -49.7876 -137.116 -85.1712 -327.782 PRESSAVG: 470760 69.0439 -18.5306 57.1721 -31.7449 -77.1445 41.6374 -30.8415 19.6899 1.48715 GPRESSAVG: 470760 69.6467 -27.776 58.8696 -28.3383 -73.6524 36.4015 -36.2181 2.01831 -3.51419 TIMING: 470760 CPU: 1501.34, 0.00312652/step Wall: 1501.34, 0.00312652/step, 0.0253943 hours remaining, 240.691406 MB of memory in use. ENERGY: 470760 4000.3816 20553.4112 14546.5325 254.0528 -203573.1990 3376.1951 120.9155 0.0000 51994.9972 -108726.7132 298.8160 -160721.7104 -108353.8701 298.7535 -124.1885 -98.3277 765191.0890 -2.2045 -2.5066 PRESSURE: 470800 -224.725 91.4317 -152.681 111.235 -655.411 -108.201 -144.701 1.8934 -120.147 GPRESSURE: 470800 -232.671 -56.2725 -123.192 145.142 -574.425 -107.85 -84.0719 -50.5185 -128.202 PRESSAVG: 470800 -25.8526 -54.1342 -30.5895 -33.3878 -3.20955 -72.235 -62.1132 22.9009 -42.6714 GPRESSAVG: 470800 -28.2169 -40.4194 -32.2522 -38.4657 -0.777287 -74.9098 -49.1441 37.7917 -42.3462 TIMING: 470800 CPU: 1501.47, 0.00313363/step Wall: 1501.47, 0.00313363/step, 0.0254172 hours remaining, 240.691406 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: 470800 3986.4848 20530.4546 14546.9444 243.3900 -203109.4312 2806.3411 112.7752 0.0000 52246.5397 -108636.5014 300.2616 -160883.0412 -108272.1516 299.8314 -333.4276 -311.7661 764499.0942 -23.9112 -23.7801 PRESSURE: 470840 124.096 22.9782 14.4702 2.36437 -172.715 -17.8244 85.9122 126.363 170.67 GPRESSURE: 470840 164.026 35.2855 -61.1972 30.2671 -144.223 19.4176 45.2155 194.046 164.437 PRESSAVG: 470840 94.0683 -28.9096 -52.4793 -33.3795 -93.871 -29.4856 -0.969266 100.141 -6.83854 GPRESSAVG: 470840 90.6171 -28.6924 -51.5407 -32.4176 -93.4718 -33.0037 -9.30325 90.9372 -4.79699 TIMING: 470840 CPU: 1501.59, 0.00312166/step Wall: 1501.59, 0.00312166/step, 0.0252854 hours remaining, 240.691406 MB of memory in use. ENERGY: 470840 3942.2133 20643.2692 14556.3005 245.8404 -203277.6161 3052.0297 111.8490 0.0000 51978.1126 -108748.0014 298.7189 -160726.1140 -108390.1228 299.1002 40.6839 61.4132 765245.6171 -2.2138 -2.5506 PRESSURE: 470880 -117.111 -68.566 -348.696 -67.4503 -164.467 12.319 -246.694 108.655 -218.63 GPRESSURE: 470880 -22.0298 -122.473 -347.405 -116.404 -175.044 48.3846 -123.13 98.4523 -216.031 PRESSAVG: 470880 -80.4956 -93.2627 -71.9669 -98.6144 87.8143 -54.126 19.7098 71.1431 -15.9069 GPRESSAVG: 470880 -71.917 -102.997 -72.4941 -105.187 79.1633 -52.3749 26.1345 74.8867 -14.3924 TIMING: 470880 CPU: 1501.72, 0.00312009/step Wall: 1501.72, 0.00312009/step, 0.025238 hours remaining, 240.691406 MB of memory in use. ENERGY: 470880 3941.3440 20606.4530 14603.5155 256.9593 -203210.3727 3008.6437 117.6030 0.0000 52067.3185 -108608.5358 299.2316 -160675.8543 -108247.3357 299.0651 -166.7360 -137.7017 766425.1773 -2.8627 -2.3820 PRESSURE: 470920 -393.99 18.9957 86.4069 36.5322 -560.502 180.346 126.513 207.06 -473.535 GPRESSURE: 470920 -422.198 122.604 61.3842 -72.6489 -466.035 138.425 93.2368 195.578 -473.596 PRESSAVG: 470920 -13.8167 6.36525 -21.4286 18.0821 4.08245 -14.5788 43.9301 42.5679 -88.0821 GPRESSAVG: 470920 -21.723 7.18046 -21.223 13.3609 10.8963 -6.49597 32.8153 44.7294 -86.8875 TIMING: 470920 CPU: 1501.84, 0.0031237/step Wall: 1501.84, 0.0031237/step, 0.0252325 hours remaining, 240.691406 MB of memory in use. ENERGY: 470920 4009.8167 20549.3817 14486.8855 254.7542 -202925.8005 2635.7939 111.8596 0.0000 52248.3364 -108628.9725 300.2719 -160877.3089 -108262.6245 299.9306 -476.0086 -453.9433 765896.1797 -32.6055 -32.5714 PRESSURE: 470960 -158.009 6.67726 -124.895 31.8766 -336.622 31.444 -112.098 -4.66412 131.771 GPRESSURE: 470960 -17.593 6.66231 11.2065 61.4066 -343.111 114.528 -134.232 4.54115 88.5549 PRESSAVG: 470960 104.348 41.3923 94.2326 54.6808 -91.095 39.7463 124.012 34.9282 32.8292 GPRESSAVG: 470960 107.947 50.7094 93.4541 62.795 -90.5021 37.7352 138.46 37.3334 26.8912 TIMING: 470960 CPU: 1501.96, 0.00310033/step Wall: 1501.96, 0.00310033/step, 0.0250093 hours remaining, 240.691406 MB of memory in use. ENERGY: 470960 3932.2985 20470.8982 14580.6758 243.3143 -203540.5760 3187.8051 112.7830 0.0000 52222.2012 -108790.5999 300.1217 -161012.8011 -108414.7113 299.6723 -120.9533 -90.7163 764133.1407 15.3608 14.7787 PRESSURE: 471000 438.691 50.3296 33.7262 100.103 -250.597 -127.935 48.2637 -155.684 410.931 GPRESSURE: 471000 379.855 2.26514 -8.70757 32.0035 -135.412 -153.305 21.0227 -55.4008 440.445 PRESSAVG: 471000 66.7046 41.8223 -52.7466 87.941 -72.57 84.8905 -42.0614 59.9075 94.5596 GPRESSAVG: 471000 64.5326 30.2864 -49.1298 90.4383 -75.2088 84.5173 -48.949 54.162 100.312 TIMING: 471000 CPU: 1502.09, 0.00318441/step Wall: 1502.09, 0.00318441/step, 0.0256522 hours remaining, 240.691406 MB of memory in use. ENERGY: 471000 3966.1192 20560.9101 14539.1891 238.7957 -203544.4419 3186.1656 122.0505 0.0000 52074.9253 -108856.2864 299.2753 -160931.2117 -108491.7796 299.1688 199.6751 228.2960 764410.2704 29.5647 29.8786 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 81.2304 -156.947 -64.3269 -129.376 -216.871 232.674 -6.49488 249.376 20.9884 GPRESSURE: 471040 149.678 -148.162 -107.68 -111.113 -188.792 213.649 176.405 161.136 6.58338 PRESSAVG: 471040 92.2577 -65.5838 -27.9792 -27.1437 -103.371 95.0267 5.11627 84.7865 -105.943 GPRESSAVG: 471040 97.155 -59.6738 -24.6746 -23.8647 -105.853 94.4237 -3.28304 83.4386 -109.349 TIMING: 471040 CPU: 1502.28, 0.00464595/step Wall: 1502.28, 0.00464595/step, 0.0373741 hours remaining, 240.691406 MB of memory in use. ENERGY: 471040 3897.6517 20533.0221 14552.0881 235.7924 -203177.8747 3051.3482 121.2742 0.0000 51974.9266 -108811.7714 298.7006 -160786.6980 -108453.5270 299.0763 -38.2173 -10.8435 765453.7076 -39.0187 -39.3488 PRESSURE: 471080 233.962 142.859 117.706 145.635 77.1123 -154.783 139.978 -172.289 98.363 GPRESSURE: 471080 195.287 177.892 28.4921 198.613 90.5989 -140.391 121.83 -109.854 200.553 PRESSAVG: 471080 -32.2016 -30.6704 2.52922 -15.8011 -130.193 48.2365 42.0299 53.9513 -11.1597 GPRESSAVG: 471080 -38.2552 -29.2932 -5.98844 -22.7288 -134.029 46.5689 58.3605 55.273 -2.08918 TIMING: 471080 CPU: 1502.4, 0.0030899/step Wall: 1502.4, 0.00308989/step, 0.0248221 hours remaining, 240.691406 MB of memory in use. ENERGY: 471080 3960.5336 20636.7015 14508.4707 250.9703 -203266.9569 3007.9055 121.7925 0.0000 51980.8215 -108799.7612 298.7345 -160780.5827 -108445.4649 298.8918 136.4790 162.1465 764485.2196 -57.8514 -58.1244 PRESSURE: 471120 -135.392 3.57436 154.423 29.1701 49.0339 30.2994 158.489 -61.2855 -194.03 GPRESSURE: 471120 -93.2226 -115.203 118.971 -5.4299 46.3596 36.2923 143.904 -13.6089 -160.109 PRESSAVG: 471120 99.4989 -44.1175 21.968 -29.2705 45.7558 -8.75712 32.4901 -64.3369 -7.9029 GPRESSAVG: 471120 103.987 -41.1963 22.2865 -32.501 46.0081 -8.85974 22.0497 -54.7349 -12.6759 TIMING: 471120 CPU: 1502.53, 0.00312383/step Wall: 1502.53, 0.00312384/step, 0.0250601 hours remaining, 240.691406 MB of memory in use. ENERGY: 471120 3961.5142 20584.1122 14462.6135 250.5150 -203371.6834 3001.7887 120.0978 0.0000 52156.9207 -108834.1213 299.7465 -160991.0420 -108471.8440 299.1089 -93.4624 -68.9908 764326.4799 45.7839 45.7730 PRESSURE: 471160 -247.878 -146.345 -11.8154 -117.154 -284.753 -82.4495 -68.6895 -168.045 -217.855 GPRESSURE: 471160 -275.618 -143.84 -52.2557 -73.489 -198.065 -135.35 17.3636 -190.417 -185.868 PRESSAVG: 471160 -116.521 -96.2323 4.0983 -73.4467 -20.0482 52.3014 -24.8012 -55.588 34.9896 GPRESSAVG: 471160 -117.012 -102.606 -1.00844 -64.1078 -16.5764 48.713 -19.354 -69.9 32.5576 TIMING: 471160 CPU: 1502.65, 0.00312693/step Wall: 1502.65, 0.00312693/step, 0.0250502 hours remaining, 240.691406 MB of memory in use. ENERGY: 471160 3939.1719 20448.3389 14503.3620 249.8885 -202749.6246 2566.6569 102.6617 0.0000 52032.8443 -108906.7004 299.0335 -160939.5447 -108539.0922 298.8001 -250.1619 -219.8503 766416.4098 -33.8597 -33.6769 PRESSURE: 471200 -244.866 -54.485 137.822 -26.5624 -260.773 -296.143 -6.8907 -322.269 -30.9991 GPRESSURE: 471200 -37.7469 -122.209 211.706 -100.38 -292.773 -355.548 69.3613 -287.917 -129.867 PRESSAVG: 471200 58.7323 -11.3354 199.091 20.7403 -3.51058 -69.9628 94.5879 -129.06 -38.6526 GPRESSAVG: 471200 57.3737 -19.0721 211.508 26.6434 -3.18331 -72.6623 88.7004 -117.212 -38.3449 TIMING: 471200 CPU: 1502.78, 0.00309805/step Wall: 1502.78, 0.00309805/step, 0.0247844 hours remaining, 240.691406 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: 471200 4015.4699 20755.2578 14547.9543 256.0722 -203140.0261 2791.8030 104.6424 0.0000 51877.9268 -108790.8998 298.1432 -160668.8266 -108443.2922 298.1097 -178.8795 -153.4625 765854.9043 5.5231 5.2818 PRESSURE: 471240 475.679 -28.7221 161.524 3.70688 -86.7339 -20.9669 13.4063 19.7324 -69.4154 GPRESSURE: 471240 449.578 82.0432 176.077 73.6224 -62.0952 -27.9003 45.4563 -9.86818 19.1063 PRESSAVG: 471240 39.3638 -6.06892 176.679 25.9387 -132.077 -1.4437 36.4354 4.97179 -39.4231 GPRESSAVG: 471240 39.167 -2.32729 178.28 23.0777 -133.879 1.55734 32.6621 11.7524 -38.8364 TIMING: 471240 CPU: 1502.9, 0.0030871/step Wall: 1502.9, 0.0030871/step, 0.0246625 hours remaining, 240.691406 MB of memory in use. ENERGY: 471240 3993.4912 20648.5769 14485.7136 251.7059 -203283.9192 2991.3618 100.4825 0.0000 52086.1528 -108726.4346 299.3398 -160812.5873 -108370.3208 298.7065 106.5098 135.5296 765068.7001 -44.0456 -44.5162 PRESSURE: 471280 198.637 -166.784 145.976 -140.62 122.635 -201.633 -5.28774 -180.773 285.048 GPRESSURE: 471280 273.171 -215.141 164.975 -246.797 93.3292 -113.741 3.10726 -162.919 315.238 PRESSAVG: 471280 129.28 -15.6025 164.575 15.8539 -95.4538 -76.4788 10.4221 -35.1098 20.8601 GPRESSAVG: 471280 127.32 -5.18322 152.676 7.81359 -92.0982 -75.7261 17.1363 -37.9901 19.7252 TIMING: 471280 CPU: 1503.02, 0.00310561/step Wall: 1503.02, 0.00310561/step, 0.0247759 hours remaining, 240.691406 MB of memory in use. ENERGY: 471280 3963.0569 20674.5528 14462.4416 246.5849 -203510.7981 3274.5766 116.1114 0.0000 51975.7364 -108797.7375 298.7053 -160773.4739 -108431.0064 298.9846 202.1067 227.2460 764354.6204 18.2289 18.3157 PRESSURE: 471320 178.776 -205.231 77.2268 -176.364 -268.306 20.1468 -37.7288 2.81411 101.129 GPRESSURE: 471320 203.52 -178.331 148.379 -68.4881 -243.232 -43.0463 -51.7989 33.0427 140.319 PRESSAVG: 471320 -2.50368 -24.5926 176.766 -2.14769 -91.5948 -25.7569 30.8178 -19.2927 11.5213 GPRESSAVG: 471320 -2.09236 -21.4518 182.638 -8.56232 -94.0688 -26.929 19.929 -26.0312 16.1679 TIMING: 471320 CPU: 1503.15, 0.00310695/step Wall: 1503.15, 0.00310696/step, 0.0247521 hours remaining, 240.691406 MB of memory in use. ENERGY: 471320 3995.3990 20518.7834 14471.9810 248.1806 -203385.8499 3229.6835 119.8555 0.0000 52140.0256 -108661.9412 299.6494 -160801.9668 -108301.5449 299.0770 3.8665 33.5355 764809.7856 -27.5257 -26.6644 PRESSURE: 471360 266.286 173.313 214.107 162.93 -130.471 294.735 187.037 217.195 22.3954 GPRESSURE: 471360 251.879 71.2594 212.68 124.657 -72.3178 279.763 189.676 66.4199 42.7527 PRESSAVG: 471360 71.637 -24.9438 117.228 -17.0426 -38.6568 170.531 57.6596 125.066 3.25644 GPRESSAVG: 471360 70.3085 -39.1602 121.299 -2.12498 -35.0878 180.215 59.4223 117.394 -0.0140415 TIMING: 471360 CPU: 1503.27, 0.00313584/step Wall: 1503.27, 0.00313584/step, 0.0249473 hours remaining, 240.691406 MB of memory in use. ENERGY: 471360 3990.7117 20534.6991 14586.9248 257.0758 -203258.7019 3117.8045 124.1562 0.0000 52026.6642 -108620.6655 298.9980 -160647.3298 -108261.2593 299.3372 52.7366 74.1047 764467.3924 12.0789 11.7356 PRESSURE: 471400 235.485 -137.068 182.577 -156.868 144.257 -97.0968 175.857 -229.065 -171.394 GPRESSURE: 471400 275.579 -82.5481 176.894 -83.1741 132.476 -44.857 176.727 -233.442 -124.119 PRESSAVG: 471400 137.42 50.8304 146.479 44.0059 -33.6774 18.017 126.905 -86.3378 58.5051 GPRESSAVG: 471400 142.686 48.5042 144.075 38.9672 -39.2626 16.9705 127.29 -83.6417 58.0729 TIMING: 471400 CPU: 1503.4, 0.00317951/step Wall: 1503.4, 0.00317951/step, 0.0252594 hours remaining, 240.691406 MB of memory in use. ENERGY: 471400 3964.6973 20691.0989 14571.7085 245.9766 -203586.5796 3336.8353 117.8869 0.0000 52156.6778 -108501.6981 299.7451 -160658.3759 -108138.7049 299.6319 69.4497 94.6450 763578.0504 54.0825 53.8321 PRESSURE: 471440 169.834 165.692 288.102 117.122 115.306 263.281 214.407 126.318 19.1368 GPRESSURE: 471440 178.128 72.846 250.114 118.379 159.962 230.444 306.655 88.9388 37.3989 PRESSAVG: 471440 29.0796 0.950126 186.641 -37.4087 -99.0483 87.218 156.244 -63.4391 -11.9793 GPRESSAVG: 471440 22.6927 7.9894 191.27 -43.275 -94.9737 87.8195 152.37 -64.7113 -9.064 TIMING: 471440 CPU: 1503.53, 0.00313887/step Wall: 1503.53, 0.00313887/step, 0.0249017 hours remaining, 240.691406 MB of memory in use. ENERGY: 471440 3952.2615 20645.1736 14586.9895 262.5731 -203356.1303 3154.2681 113.7639 0.0000 52173.7615 -108467.3391 299.8433 -160641.1007 -108109.6409 299.8755 101.4254 125.1631 763946.7730 -27.3160 -27.1150 PRESSURE: 471480 166.659 -93.4632 239.667 -118.681 -237.651 196.019 120.911 116.251 442.943 GPRESSURE: 471480 209.726 -24.8245 264.038 -86.2948 -226.803 202.974 127.271 -12.3789 476.988 PRESSAVG: 471480 100.009 -23.2655 130.348 -66.1176 -133.789 20.4175 25.6865 -85.1607 66.5115 GPRESSAVG: 471480 100.011 -18.9155 120.369 -62.3476 -132.769 12.9506 34.8641 -75.4878 66.0286 TIMING: 471480 CPU: 1503.65, 0.00310746/step Wall: 1503.65, 0.00310746/step, 0.024618 hours remaining, 240.691406 MB of memory in use. ENERGY: 471480 4000.9365 20647.4468 14500.1419 242.8338 -203389.7870 3121.3335 120.3358 0.0000 52313.4928 -108443.2659 300.6464 -160756.7588 -108091.9421 299.9832 123.9836 153.3035 764267.4367 10.9104 11.0904 PRESSURE: 471520 252.757 90.3291 183.756 106.624 115.009 -146.953 63.1358 -114.761 38.915 GPRESSURE: 471520 323.133 4.10461 158.302 92.0842 105.014 -90.5662 86.8287 -125.223 76.5649 PRESSAVG: 471520 119.05 62.3686 102.129 53.3492 -68.7571 -17.8523 -25.7312 -36.8124 -35.2261 GPRESSAVG: 471520 124.176 51.8197 101.292 56.707 -72.7419 -12.1583 -24.2477 -45.6639 -37.1372 TIMING: 471520 CPU: 1503.77, 0.00310595/step Wall: 1503.77, 0.00310595/step, 0.0245715 hours remaining, 240.691406 MB of memory in use. ENERGY: 471520 4028.9066 20474.6044 14579.6580 258.2714 -203290.1603 3175.6607 121.1319 0.0000 52254.1262 -108397.8012 300.3052 -160651.9274 -108027.8663 299.7127 135.5603 168.2373 764121.4833 5.0223 4.7657 PRESSURE: 471560 168.736 -64.9398 -34.2917 -39.6489 -199.66 -216.61 -85.9652 -101.954 44.9106 GPRESSURE: 471560 114.696 -116.419 88.2566 -100.795 -67.197 -153.104 -123.328 -179.204 37.5154 PRESSAVG: 471560 81.2055 -73.8096 173.371 -48.2838 -93.1844 -251.424 86.6015 -189.044 32.4914 GPRESSAVG: 471560 75.4336 -60.139 171.232 -59.6259 -88.0803 -256.603 88.9256 -189.678 31.1902 TIMING: 471560 CPU: 1503.9, 0.00312905/step Wall: 1503.9, 0.00312905/step, 0.0247195 hours remaining, 240.691406 MB of memory in use. ENERGY: 471560 4060.2955 20555.9804 14489.3850 235.5213 -202969.8108 2753.6161 110.4792 0.0000 52313.8704 -108450.6629 300.6485 -160764.5333 -108094.3151 300.2830 4.6623 28.3381 764542.6667 6.8375 6.1812 PRESSURE: 471600 -7.60477 204.807 83.2283 246.747 332.759 -182.068 45.0412 -63.5333 110.401 GPRESSURE: 471600 76.8836 274.09 105.151 218.229 249.638 -169.392 -24.3457 -46.222 195.397 PRESSAVG: 471600 57.5857 -75.2797 41.776 -44.7887 -10.0273 -133.422 0.896044 8.9356 -33.2893 GPRESSAVG: 471600 51.0474 -79.0091 53.198 -37.7964 -12.2803 -138.89 -0.856063 14.7286 -24.3659 TIMING: 471600 CPU: 1504.02, 0.00312085/step Wall: 1504.02, 0.00312085/step, 0.02462 hours remaining, 240.691406 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: 471600 4036.6959 20576.5188 14547.2752 255.4665 -203597.5210 3082.4895 110.8763 0.0000 52487.8155 -108500.3833 301.6482 -160988.1988 -108127.4917 299.8052 145.1848 173.9731 763975.0877 4.7564 4.8004 PRESSURE: 471640 517.874 -233.675 82.4844 -156.251 142.55 -250.66 87.631 -205.014 459.904 GPRESSURE: 471640 461.873 -317.345 56.73 -100.837 291.21 -282.969 81.0411 -114.394 420.68 PRESSAVG: 471640 83.4398 -151.461 81.9505 -90.7069 -18.6158 -64.3884 62.6906 11.7774 36.9541 GPRESSAVG: 471640 98.7633 -145.236 78.7813 -86.7271 -25.759 -59.3602 61.856 20.0171 29.0677 TIMING: 471640 CPU: 1504.15, 0.00311489/step Wall: 1504.15, 0.00311489/step, 0.0245384 hours remaining, 240.691406 MB of memory in use. ENERGY: 471640 4012.5702 20566.8646 14576.2560 260.1249 -203615.4052 3512.2822 106.8242 0.0000 52036.7991 -108543.6840 299.0562 -160580.4832 -108181.8938 299.6973 373.4429 391.2541 763508.9379 33.9260 34.0240 PRESSURE: 471680 -33.739 -82.2816 -79.3717 -14.188 85.1336 199.694 -64.8216 196.181 -128.947 GPRESSURE: 471680 72.4752 -71.2926 12.7318 -55.7862 76.4346 220.041 -68.5437 69.0952 -133.549 PRESSAVG: 471680 46.2303 -74.7239 -18.0076 8.19104 76.4107 107.362 4.66115 118.407 20.9465 GPRESSAVG: 471680 35.9586 -89.3588 -17.672 3.20333 84.0086 109.285 -8.65655 99.2278 23.555 TIMING: 471680 CPU: 1504.27, 0.00313487/step Wall: 1504.27, 0.00313487/step, 0.0246609 hours remaining, 240.691406 MB of memory in use. ENERGY: 471680 4108.5264 20620.4684 14535.8653 233.8679 -203440.4988 3283.1560 116.3208 0.0000 52032.0508 -108510.2432 299.0289 -160542.2940 -108164.1559 300.1893 -25.8507 5.1202 763296.2663 47.8625 47.8407 PRESSURE: 471720 188.769 -100.231 348.229 -117.793 236.643 116.35 283.638 57.5195 318.754 GPRESSURE: 471720 229.924 -1.23842 216.573 -83.4608 264.09 144.635 231.182 45.1166 323.313 PRESSAVG: 471720 22.9945 -117.155 -2.59179 -93.8936 -24.7709 27.5359 -31.4879 -12.7774 96.039 GPRESSAVG: 471720 30.6785 -108.403 -5.9441 -86.2687 -25.6882 42.1108 -22.8738 -6.09667 91.3042 TIMING: 471720 CPU: 1504.4, 0.00311163/step Wall: 1504.4, 0.00311163/step, 0.0244436 hours remaining, 240.691406 MB of memory in use. ENERGY: 471720 3981.5061 20681.6970 14494.0243 245.7404 -203194.7059 2957.9322 107.9508 0.0000 52237.0173 -108488.8379 300.2069 -160725.8552 -108128.8127 300.1537 248.0555 272.4421 762599.7639 31.4209 32.0982 PRESSURE: 471760 -365.878 -89.0018 84.7737 -138.387 -153.907 116.376 -52.9403 28.4434 -285.446 GPRESSURE: 471760 -320.168 -131.776 108.995 -239.864 -95.7651 141.831 15.0336 168.776 -314.886 PRESSAVG: 471760 -12.4242 -32.4795 91.4905 -81.0979 -1.30563 177.692 -4.26772 103.657 -42.0626 GPRESSAVG: 471760 -13.733 -38.6835 90.3276 -95.3556 -5.40656 169.839 12.498 106.552 -38.5271 TIMING: 471760 CPU: 1504.52, 0.00313848/step Wall: 1504.52, 0.00313848/step, 0.0246196 hours remaining, 240.691406 MB of memory in use. ENERGY: 471760 4025.4496 20776.9955 14555.9476 264.8390 -203035.1434 2854.5943 112.4652 0.0000 51942.7122 -108502.1399 298.5155 -160444.8522 -108151.7748 300.1153 -268.4107 -243.6062 764649.1181 -18.5975 -19.2222 PRESSURE: 471800 -126.618 145.326 60.8816 104.96 -146.911 18.4192 -118.621 -121.984 -104.618 GPRESSURE: 471800 -53.5739 185.517 24.5865 175.519 -141.321 73.3456 -93.3593 -65.9369 -108.018 PRESSAVG: 471800 -12.1605 -75.7332 194.81 -118.931 -58.6827 93.1788 15.8602 -34.7139 -71.3772 GPRESSAVG: 471800 -15.2602 -72.1495 199.181 -107.687 -54.8201 92.1821 -8.29023 -35.2524 -70.8509 TIMING: 471800 CPU: 1504.65, 0.00313744/step Wall: 1504.65, 0.00313745/step, 0.0245767 hours remaining, 240.691406 MB of memory in use. ENERGY: 471800 4131.8018 20616.5945 14518.2142 248.2877 -202923.5355 2786.3882 114.1323 0.0000 51999.3169 -108508.8000 298.8408 -160508.1168 -108140.9970 299.6460 -126.0491 -100.9710 764482.4354 -47.4068 -46.9771 PRESSURE: 471840 85.3303 -119.073 125 -167.234 -291.423 134.111 27.9742 2.73075 551.404 GPRESSURE: 471840 147.258 -101.282 145.232 -178.902 -250.774 159.526 47.9661 -46.9998 551.001 PRESSAVG: 471840 137.906 52.6564 161.082 14.9038 -106.515 104.133 21.3761 -26.2071 0.316511 GPRESSAVG: 471840 137.02 58.4019 152.411 16.4382 -107.842 101.308 31.204 -28.9218 2.37601 TIMING: 471840 CPU: 1504.77, 0.00311664/step Wall: 1504.77, 0.00311663/step, 0.024379 hours remaining, 240.691406 MB of memory in use. ENERGY: 471840 3966.4562 20639.4107 14554.7387 278.7707 -203281.6510 3033.7568 113.2966 0.0000 52139.2349 -108555.9864 299.6449 -160695.2213 -108190.2788 299.9550 115.1035 149.1614 764060.6052 10.5693 10.5179 PRESSURE: 471880 185.28 -92.8501 66.9065 -100.683 285.466 3.3343 61.3077 -109.072 -331.577 GPRESSURE: 471880 164.503 -137.565 109.879 -101.959 307.743 30.1049 7.27836 -124.049 -257.204 PRESSAVG: 471880 20.5335 -20.2465 42.1411 -51.3401 31.1477 53.5672 -6.49013 -70.7609 45.1954 GPRESSAVG: 471880 20.6745 -23.4319 50.5953 -60.2403 31.3536 54.3115 -7.72242 -75.904 43.8442 TIMING: 471880 CPU: 1504.9, 0.00313221/step Wall: 1504.9, 0.00313221/step, 0.024466 hours remaining, 240.691406 MB of memory in use. ENERGY: 471880 4016.7517 20686.3161 14510.7473 249.0002 -203342.3586 2984.8695 112.6696 0.0000 52256.2477 -108525.7566 300.3174 -160782.0043 -108168.5501 300.7981 46.3896 71.6807 763217.7570 32.2922 31.9575 PRESSURE: 471920 -128.113 -153.152 119.583 -107.559 54.0822 88.0527 138.195 5.1728 15.1705 GPRESSURE: 471920 -127.328 -101.48 157.943 -93.1692 56.6123 49.6414 68.8921 -116.216 79.1733 PRESSAVG: 471920 5.34727 -106.277 -5.24224 -100.483 65.0814 68.3785 16.1268 -40.9126 -1.51354 GPRESSAVG: 471920 10.0912 -103.804 -12.0464 -95.9518 62.8272 65.528 22.0075 -42.4779 -4.02428 TIMING: 471920 CPU: 1505.03, 0.00313937/step Wall: 1505.03, 0.00313937/step, 0.0244871 hours remaining, 240.691406 MB of memory in use. ENERGY: 471920 3971.2058 20749.7928 14519.7276 250.8989 -203198.6257 3091.3225 108.2738 0.0000 51935.2181 -108572.1862 298.4724 -160507.4043 -108214.2742 299.7665 -19.6201 2.8191 763561.5128 22.9717 22.9647 PRESSURE: 471960 -8.0155 -143.186 28.9028 -28.5379 90.3142 80.0541 80.8427 28.4322 -14.8121 GPRESSURE: 471960 26.525 -169.619 19.2004 -79.0563 64.5445 84.0999 75.6001 56.7825 53.6683 PRESSAVG: 471960 -2.06277 -111.059 17.7562 -20.4472 -4.77346 40.8959 57.994 -23.609 42.163 GPRESSAVG: 471960 -5.3162 -112.916 19.5634 -24.5984 -6.0559 42.5317 60.9461 -2.59004 48.2802 TIMING: 471960 CPU: 1505.15, 0.00312346/step Wall: 1505.15, 0.00312346/step, 0.0243283 hours remaining, 240.691406 MB of memory in use. ENERGY: 471960 3975.3043 20685.9309 14529.9147 251.8089 -203392.9560 3132.8801 107.2133 0.0000 52159.7958 -108550.1079 299.7631 -160709.9037 -108190.3512 300.1716 22.4955 48.2459 763990.2335 11.7756 12.3027 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 2.45398 -172.116 110.241 -76.3365 -210.442 48.5103 145.933 39.6899 -28.9071 GPRESSURE: 472000 -9.18574 -224.318 188.33 5.50579 -172.606 10.0771 -0.858719 108.205 27.1302 PRESSAVG: 472000 -46.7765 -168.121 10.643 -57.4306 -81.1477 50.275 59.2201 14.8054 16.4436 GPRESSAVG: 472000 -43.7788 -173.322 4.28201 -48.0473 -82.3271 50.9036 54.4226 2.70295 14.0792 TIMING: 472000 CPU: 1505.36, 0.00529273/step Wall: 1505.36, 0.00529273/step, 0.0411657 hours remaining, 240.691406 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: 472000 3977.5242 20695.6853 14515.2433 238.0859 -203034.8793 2923.0248 117.8173 0.0000 52007.8457 -108559.6528 298.8898 -160567.4984 -108199.8040 299.6818 -78.9652 -51.5539 765361.5252 -37.1602 -37.3422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 472000 PRESSURE: 472040 57.0574 -137.704 15.6599 -79.0454 150.698 60.8605 55.1981 71.3974 315.868 GPRESSURE: 472040 80.1572 -197.609 17.0524 -52.9895 214.153 40.0318 154.05 14.4211 314.223 PRESSAVG: 472040 89.4762 -75.8597 98.4368 -0.843769 -54.1332 76.3438 129.622 85.1066 -135.751 GPRESSAVG: 472040 85.5374 -73.7363 117.333 -7.11362 -44.1454 74.875 130.679 76.0677 -141.19 TIMING: 472040 CPU: 1505.51, 0.00367031/step Wall: 1505.51, 0.00367031/step, 0.0285061 hours remaining, 240.691406 MB of memory in use. ENERGY: 472040 3968.5289 20534.0987 14538.6808 251.9169 -202963.4869 2852.5238 115.5379 0.0000 52129.8758 -108572.3240 299.5911 -160702.1998 -108210.7609 299.4147 174.5412 202.8445 763157.4446 -33.4694 -33.2659 PRESSURE: 472080 78.7269 12.5626 69.5466 40.2608 -34.0783 -187.811 113.14 -156.663 96.4903 GPRESSURE: 472080 105.737 7.48475 11.1186 -14.1706 14.0153 -113.303 38.8257 -233.033 109.499 PRESSAVG: 472080 52.1719 -82.4174 -30.9413 -40.4895 -9.40691 46.1935 11.76 60.0867 58.2715 GPRESSAVG: 472080 59.1482 -83.5525 -37.325 -42.1633 -12.2994 51.2515 6.10999 69.888 54.6279 TIMING: 472080 CPU: 1505.63, 0.0031182/step Wall: 1505.63, 0.0031182/step, 0.0241834 hours remaining, 240.691406 MB of memory in use. ENERGY: 472080 3968.3108 20721.9297 14485.4753 240.0370 -203399.7490 3002.0760 105.0957 0.0000 52267.2102 -108609.6143 300.3804 -160876.8245 -108247.1132 299.8997 47.0463 76.4170 762142.0333 33.6788 33.8256 PRESSURE: 472120 -370.382 82.3853 -19.6769 94.8557 -277.851 -63.9248 -16.6425 14.6434 -213.082 GPRESSURE: 472120 -382.756 22.0894 126.931 120.67 -252.171 -10.2315 -28.6113 167.697 -137.644 PRESSAVG: 472120 -79.7451 -20.6658 -54.5139 2.34374 77.8951 -16.5959 -40.3199 45.2235 23.0445 GPRESSAVG: 472120 -78.2173 -13.1762 -49.95 -8.80372 70.9301 -25.1418 -41.1879 52.2557 29.4216 TIMING: 472120 CPU: 1505.76, 0.00310616/step Wall: 1505.76, 0.00310615/step, 0.0240554 hours remaining, 240.691406 MB of memory in use. ENERGY: 472120 4018.1441 20608.4984 14569.8207 238.6871 -202977.2150 2683.5141 108.2289 0.0000 52156.5387 -108593.7832 299.7443 -160750.3219 -108237.5729 299.9858 -287.1051 -257.5237 764140.9557 7.0648 7.3781 PRESSURE: 472160 84.8124 -50.2999 -74.4287 -108.155 378.554 74.4091 -16.7537 162.645 -168.458 GPRESSURE: 472160 124.996 -79.5835 -88.867 -29.7107 427.54 154.223 -31.2526 87.5434 -186.869 PRESSAVG: 472160 -0.214278 8.04809 -28.2289 -17.4567 41.3691 43.1751 1.59049 132.746 -7.10301 GPRESSAVG: 472160 -1.73329 0.445055 -35.5231 1.12575 42.9327 45.9281 11.6768 116.876 -7.00454 TIMING: 472160 CPU: 1505.88, 0.0031227/step Wall: 1505.88, 0.0031227/step, 0.0241489 hours remaining, 240.691406 MB of memory in use. ENERGY: 472160 4016.3434 20702.2293 14494.3969 228.2632 -203384.9731 3218.4145 113.8239 0.0000 51977.9734 -108633.5285 298.7181 -160611.5019 -108276.5577 299.8548 98.3027 121.8889 763750.4320 11.3506 11.3983 PRESSURE: 472200 1.63553 4.267 -23.3596 -50.0681 -205.732 62.9403 66.5362 116.249 -301.565 GPRESSURE: 472200 62.7349 96.7044 19.514 -87.0509 -153.221 26.3054 20.158 139.221 -342.299 PRESSAVG: 472200 18.2559 -29.3353 -34.361 -87.8565 -79.3964 -41.1562 48.9265 6.75958 -25.1868 GPRESSAVG: 472200 17.47 -19.8536 -40.9019 -93.8829 -76.2734 -46.5135 44.2949 22.5283 -27.4093 TIMING: 472200 CPU: 1506.01, 0.00312063/step Wall: 1506.01, 0.00312064/step, 0.0240982 hours remaining, 240.691406 MB of memory in use. ENERGY: 472200 4007.7420 20610.8897 14559.0038 244.4870 -203021.2648 2871.5988 109.4996 0.0000 51993.9836 -108624.0604 298.8101 -160618.0440 -108268.4921 299.8516 -168.5536 -144.2616 763624.6024 -28.7758 -28.7375 PRESSURE: 472240 -283.575 50.2605 -97.109 -8.63595 -221.529 -1.43293 -6.92976 55.9688 -32.2875 GPRESSURE: 472240 -257.379 47.0508 -132.612 -89.5591 -157.92 19.6026 46.0936 11.318 -24.8534 PRESSAVG: 472240 21.3026 53.6496 -55.6661 -4.61885 89.0735 -93.7505 43.6472 -43.5204 -46.4963 GPRESSAVG: 472240 22.8897 49.4774 -52.8467 -7.14071 87.9574 -87.1446 50.1253 -56.0244 -47.222 TIMING: 472240 CPU: 1506.13, 0.00312548/step Wall: 1506.13, 0.00312547/step, 0.0241009 hours remaining, 240.691406 MB of memory in use. ENERGY: 472240 3972.3924 20531.2250 14517.4115 239.5953 -203165.5752 3028.2088 112.7735 0.0000 52130.8259 -108633.1429 299.5966 -160763.9688 -108268.3100 299.7400 -179.1304 -146.7175 764012.4714 21.2933 21.2084 PRESSURE: 472280 -97.5505 -122.044 -77.1194 -157.25 -339.933 -23.2959 -81.2142 -40.8397 233.001 GPRESSURE: 472280 -114.882 -92.1898 -79.7552 -195.107 -242.273 3.65608 69.5654 -28.2654 230.359 PRESSAVG: 472280 -2.45278 -87.1659 -68.0938 -132.646 12.8286 -122.585 -30.3371 -85.6967 59.7933 GPRESSAVG: 472280 -3.31772 -83.0003 -68.1998 -135.456 11.7737 -120.625 -34.6376 -85.0329 62.0101 TIMING: 472280 CPU: 1506.26, 0.00311467/step Wall: 1506.26, 0.00311467/step, 0.023983 hours remaining, 240.691406 MB of memory in use. ENERGY: 472280 3948.9308 20573.3447 14523.6781 242.2369 -202775.9941 2626.0944 111.3949 0.0000 52124.3102 -108626.0042 299.5591 -160750.3144 -108260.6450 299.7086 -68.1611 -42.2655 764289.2284 23.3897 23.4887 LDB: ============= START OF LOAD BALANCING ============== 1519.45 LDB: ============== END OF LOAD BALANCING =============== 1519.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1519.45 PRESSURE: 472320 -267.449 -126.56 336.811 -113.385 -254.032 44.648 323.448 28.9271 -372.117 GPRESSURE: 472320 -158.283 -169.361 286.097 -194.094 -295.401 36.2195 306.477 -25.7589 -365.495 PRESSAVG: 472320 103.286 -90.2828 158.689 -103.697 -160.634 -11.3849 149.526 -33.4481 27.6129 GPRESSAVG: 472320 104.288 -100.639 159.868 -95.237 -163.464 -10.5805 149.377 -33.3311 28.344 TIMING: 472320 CPU: 1506.38, 0.00318238/step Wall: 1506.38, 0.00318238/step, 0.024469 hours remaining, 238.261719 MB of memory in use. ENERGY: 472320 4102.8572 20555.8499 14571.1287 247.7427 -203198.3490 2852.4032 109.2634 0.0000 52070.0470 -108689.0568 299.2473 -160759.1038 -108321.2550 299.7112 -297.8658 -273.0600 763829.0434 -9.9115 -10.2772 PRESSURE: 472360 258.456 -118.033 -178.385 -55.7623 -220.862 186.127 -232.62 163.57 -407.519 GPRESSURE: 472360 214.865 11.649 -209.895 -9.85099 -82.3667 168.384 -213.221 102.159 -419.335 PRESSAVG: 472360 118.923 -42.9971 115.117 -3.70105 -152.962 58.3712 85.9943 40.7821 -8.67499 GPRESSAVG: 472360 110.665 -33.7687 113.062 -14.6769 -144.844 50.0955 98.985 47.5151 -8.32379 TIMING: 472360 CPU: 1506.51, 0.00311745/step Wall: 1506.51, 0.00311745/step, 0.0239351 hours remaining, 238.464844 MB of memory in use. ENERGY: 472360 4027.8323 20410.7409 14573.8053 268.5042 -202818.5756 2762.8658 116.4265 0.0000 51878.1068 -108780.2938 298.1442 -160658.4006 -108414.2550 298.8836 -123.3087 -95.6124 764354.8715 -14.2381 -14.1676 LDB: ============= START OF LOAD BALANCING ============== 1519.77 LDB: Largest compute 6994 load 0.030472 is 15.5% of average load 0.196349 LDB: Average compute 0.004381 is 2.2% of average load 0.196349 LDB: TIME 1519.77 LOAD: AVG 0.196349 MAX 0.217738 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 238.465 MB LDB: TIME 1519.77 LOAD: AVG 0.196349 MAX 0.217738 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.578 MB LDB: TIME 1519.77 LOAD: AVG 0.196349 MAX 0.217738 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.578 MB LDB: ============== END OF LOAD BALANCING =============== 1519.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1519.78 PRESSURE: 472400 -87.5284 -18.3424 42.2881 103.439 -283.371 87.5131 -34.9587 -11.392 -297.521 GPRESSURE: 472400 -165.507 5.22096 99.3267 -2.64461 -223.825 170.669 71.1723 113.206 -200.274 PRESSAVG: 472400 66.041 -71.9529 32.6227 23.5603 -127.811 112.382 -44.4447 58.9042 -101.573 GPRESSAVG: 472400 74.0232 -72.2458 33.8534 30.2285 -133.084 122.044 -48.7687 55.7241 -105.08 TIMING: 472400 CPU: 1506.65, 0.00341311/step Wall: 1506.65, 0.00341312/step, 0.0261672 hours remaining, 238.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 472400 3968.2479 20655.7200 14543.6558 248.8959 -203006.2355 2827.1093 109.1916 0.0000 51948.1268 -108705.2882 298.5466 -160653.4150 -108337.9028 298.9948 -222.8068 -196.5355 765649.7324 -54.4475 -54.7138 PRESSURE: 472440 229.659 -289.514 -36.0212 -197.526 156.649 92.091 -68.9735 -4.56544 272.001 GPRESSURE: 472440 227.208 -316.161 -28.1989 -119.372 195.645 110.259 -126.685 -3.21226 316.258 PRESSAVG: 472440 3.97893 -118.53 -1.77464 -2.87052 -52.5747 146.9 -55.2475 42.8004 10.0332 GPRESSAVG: 472440 -6.86539 -124.879 -2.69394 5.47751 -43.2518 141.897 -70.7077 40.2141 13.1726 TIMING: 472440 CPU: 1506.77, 0.00312217/step Wall: 1506.77, 0.00312217/step, 0.023902 hours remaining, 238.843750 MB of memory in use. ENERGY: 472440 4037.2741 20561.0305 14508.9204 237.1657 -203200.7293 3094.4055 108.5561 0.0000 51890.7661 -108762.6110 298.2169 -160653.3771 -108404.5564 299.1834 219.4363 246.3700 764080.5439 -12.8542 -12.3148 PRESSURE: 472480 223.431 52.3609 70.1963 83.5424 56.2578 40.3999 60.8213 -17.8624 -131.315 GPRESSURE: 472480 201.387 -14.4656 82.0742 228.387 89.1969 -4.04699 82.6723 -64.7622 -68.5552 PRESSAVG: 472480 79.8522 -74.6818 -26.691 -15.7326 -64.5756 205.283 -56.5924 122.264 40.7145 GPRESSAVG: 472480 88.1388 -82.8262 -22.4211 -13.7838 -72.278 210.191 -47.9085 129.462 39.233 TIMING: 472480 CPU: 1506.9, 0.00311712/step Wall: 1506.9, 0.00311712/step, 0.0238286 hours remaining, 238.843750 MB of memory in use. ENERGY: 472480 3985.7074 20396.4536 14499.0733 258.4019 -203143.4354 2990.4152 107.0512 0.0000 52235.0584 -108671.2742 300.1956 -160906.3326 -108316.0943 299.0145 49.4579 74.0097 764577.2699 18.6637 18.3646 PRESSURE: 472520 -348.791 129.596 -183.448 108.752 -253.528 -168.746 -174.076 -138.647 -65.0787 GPRESSURE: 472520 -267.666 120.278 -287.391 131.418 -275.915 -150.018 -173.987 -171.335 -51.1861 PRESSAVG: 472520 77.1849 15.831 -98.7554 19.0184 -15.8084 -47.7082 -99.8155 -70.3637 -89.7431 GPRESSAVG: 472520 71.8478 26.234 -98.177 10.0229 -14.7657 -50.3741 -99.6832 -76.0843 -85.0858 TIMING: 472520 CPU: 1507.02, 0.00311928/step Wall: 1507.02, 0.00311928/step, 0.0238105 hours remaining, 238.843750 MB of memory in use. ENERGY: 472520 4031.1989 20525.2619 14547.7057 251.0186 -202711.2622 2386.9533 114.2219 0.0000 52088.7095 -108766.1925 299.3545 -160854.9020 -108403.4024 299.7599 -222.4657 -198.2558 764492.0703 -9.4555 -9.3346 PRESSURE: 472560 -105.892 -25.0254 -94.9917 -67.0362 -253.182 115.035 -103.117 168.151 118.477 GPRESSURE: 472560 -142.618 -55.0804 13.7127 -19.9124 -191.86 121.992 -13.5804 306.865 179.959 PRESSAVG: 472560 117.087 56.4145 13.0122 18.2895 -81.5188 20.5315 30.2479 83.7445 41.9745 GPRESSAVG: 472560 123.969 51.0589 12.3432 13.0889 -82.981 23.4668 23.8179 89.6634 37.8187 TIMING: 472560 CPU: 1507.14, 0.00309029/step Wall: 1507.14, 0.00309029/step, 0.0235549 hours remaining, 238.843750 MB of memory in use. ENERGY: 472560 4024.5369 20533.2491 14527.0025 249.3129 -203141.0373 2905.1723 109.2671 0.0000 52149.7721 -108642.7244 299.7055 -160792.4965 -108278.2708 300.2578 -80.1992 -51.5063 764085.7603 25.8477 26.2688 PRESSURE: 472600 -176.466 15.7619 146.328 -30.771 -72.7415 -80.5128 56.9414 -12.3959 163.917 GPRESSURE: 472600 -67.805 118.14 91.005 -72.0006 -27.1834 -143.419 -32.4236 -37.9178 99.2389 PRESSAVG: 472600 77.0562 37.4972 63.508 -5.37276 -17.8348 2.22969 0.945687 54.6286 21.802 GPRESSAVG: 472600 72.2209 49.2151 71.0724 2.22135 -17.8762 -3.77169 11.7286 50.7178 24.4083 TIMING: 472600 CPU: 1507.27, 0.00311233/step Wall: 1507.27, 0.00311234/step, 0.0236883 hours remaining, 238.843750 MB of memory in use. ENERGY: 472600 3961.3078 20471.3747 14555.0919 245.2334 -202816.0983 2783.9998 114.0197 0.0000 52038.9874 -108646.0835 299.0688 -160685.0710 -108273.2265 298.9623 -28.4302 1.4168 763976.6090 27.0078 26.2510 PRESSURE: 472640 221.944 221.12 -182.404 159.029 143.608 -215.179 -279.261 -160.389 26.086 GPRESSURE: 472640 278.616 172.582 -284.356 285.518 156.965 -142.008 -112.678 -208.156 45.6406 PRESSAVG: 472640 17.3181 73.3731 40.9127 19.2305 19.4102 -100.707 -60.5595 -21.7834 -5.46235 GPRESSAVG: 472640 16.1041 66.0254 30.4476 8.79793 25.189 -99.682 -66.532 -21.6465 -10.7863 TIMING: 472640 CPU: 1507.39, 0.00313294/step Wall: 1507.39, 0.00313294/step, 0.0238104 hours remaining, 238.843750 MB of memory in use. ENERGY: 472640 3995.2242 20376.4867 14557.4812 243.9934 -202984.3115 2872.0370 116.3621 0.0000 52200.2790 -108622.4479 299.9957 -160822.7269 -108262.4751 299.6222 130.5463 160.4073 763108.5934 10.4220 10.1689 PRESSURE: 472680 103.087 202.596 -114.466 131.605 258.861 420.445 -93.4365 353.535 198.289 GPRESSURE: 472680 152.219 206.222 -165.748 125.147 235.898 344.696 -97.0825 227.964 257.862 PRESSAVG: 472680 70.5492 71.4874 121.179 6.36801 55.2894 -57.0106 81.0711 -57.6952 64.5589 GPRESSAVG: 472680 81.51 76.6678 119.815 18.2038 49.7834 -60.2124 78.5309 -56.7668 58.8645 TIMING: 472680 CPU: 1507.52, 0.00311557/step Wall: 1507.52, 0.00311557/step, 0.0236437 hours remaining, 238.843750 MB of memory in use. ENERGY: 472680 4042.6177 20432.4029 14592.7916 236.9633 -203095.2411 3042.5946 122.4085 0.0000 51904.1868 -108721.2756 298.2941 -160625.4625 -108364.0911 299.3698 186.7458 215.3262 763196.3087 63.4658 63.3860 PRESSURE: 472720 205.138 -37.5925 -31.4463 -43.9435 -31.0137 150.311 49.3569 14.261 362.455 GPRESSURE: 472720 218.776 -38.7125 -40.8903 -27.5461 58.1298 169.233 106.563 130.908 340.15 PRESSAVG: 472720 104.344 15.7521 -101.602 -26.8054 -53.7941 67.5508 -36.5911 -40.7369 -78.1608 GPRESSAVG: 472720 91.4842 7.35397 -93.0321 -37.0399 -47.4762 67.9204 -36.8798 -33.4348 -71.6102 TIMING: 472720 CPU: 1507.64, 0.00311033/step Wall: 1507.64, 0.00311034/step, 0.0235694 hours remaining, 239.046875 MB of memory in use. ENERGY: 472720 3976.7457 20533.6265 14529.4400 236.8888 -203152.0739 2819.2675 114.3257 0.0000 52274.1588 -108667.6209 300.4203 -160941.7797 -108302.1399 299.2371 178.8598 205.6852 762994.1490 -9.2035 -9.2007 PRESSURE: 472760 -142.718 -3.60394 87.981 58.1528 -154.363 183.887 116.302 54.4387 71.2321 GPRESSURE: 472760 -233.249 7.48145 121.295 10.2062 -47.8283 116.953 156.396 89.9427 128.484 PRESSAVG: 472760 -82.5541 -89.289 -38.0104 -58.763 -1.5756 122.408 22.5829 -26.1122 -29.3797 GPRESSAVG: 472760 -75.3979 -81.6624 -36.386 -52.74 -13.9126 128.981 26.5153 -30.5413 -22.3774 TIMING: 472760 CPU: 1507.77, 0.00311302/step Wall: 1507.77, 0.00311301/step, 0.0235551 hours remaining, 239.046875 MB of memory in use. ENERGY: 472760 3998.6357 20369.0509 14557.8455 267.6699 -202993.8913 2906.3346 119.1828 0.0000 52178.2886 -108596.8833 299.8693 -160775.1719 -108235.7591 299.8500 -75.2832 -50.8646 763463.2921 -37.8364 -37.2293 PRESSURE: 472800 136.58 -319.962 -42.1261 -184.67 -5.79604 191.853 -67.8722 120.586 378.652 GPRESSURE: 472800 170.639 -320.35 -97.7498 -168.208 72.6024 137.172 -165.997 83.832 342.926 PRESSAVG: 472800 61.4056 -130.739 -16.6797 -20.6995 -19.7609 135.323 -11.6413 38.9189 87.4813 GPRESSAVG: 472800 52.3939 -139.55 -15.4943 -22.0681 -7.99476 125.181 -17.1897 39.7107 85.1173 TIMING: 472800 CPU: 1507.89, 0.003099/step Wall: 1507.89, 0.003099/step, 0.0234147 hours remaining, 239.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 472800 3991.6998 20649.3085 14460.1848 272.9741 -203042.3387 3022.0674 119.0561 0.0000 51971.8691 -108555.1790 298.6830 -160527.0481 -108202.3999 300.0533 169.8120 195.3891 762567.7574 43.0420 43.1721 PRESSURE: 472840 -139.829 -28.7382 213.51 68.875 -67.7133 -113.717 114.534 -78.4326 87.4962 GPRESSURE: 472840 -95.8671 -15.3793 280.563 99.0852 -11.2761 -159.362 158.993 14.8347 80.2301 PRESSAVG: 472840 -32.5263 -194.889 93.1328 -74.5496 60.0926 8.082 17.9316 9.68771 30.2937 GPRESSAVG: 472840 -20.4841 -178.998 87.2432 -78.9387 51.9915 8.92446 21.9433 7.92204 24.7056 TIMING: 472840 CPU: 1508.01, 0.00308897/step Wall: 1508.01, 0.00308897/step, 0.0233045 hours remaining, 239.046875 MB of memory in use. ENERGY: 472840 4061.6224 20541.3549 14482.4716 246.8204 -202832.3213 2737.0424 115.1764 0.0000 52079.0207 -108568.8125 299.2988 -160647.8332 -108209.2813 299.2894 -40.0155 -8.9710 763056.7658 19.2867 18.7377 PRESSURE: 472880 90.0146 -142.574 33.4459 -132.613 125.176 27.2309 -33.0767 66.7866 -262.89 GPRESSURE: 472880 15.8308 -166.855 -37.5673 -185.899 190.871 -23.2251 -150.732 146.131 -176.817 PRESSAVG: 472880 22.1209 -152.186 95.5728 -103.098 -16.0269 22.6977 15.168 52.2787 -81.26 GPRESSAVG: 472880 10.8513 -159.729 99.998 -96.877 -11.4934 32.2669 22.0506 52.6641 -75.2817 TIMING: 472880 CPU: 1508.14, 0.00309971/step Wall: 1508.14, 0.00309971/step, 0.0233511 hours remaining, 239.046875 MB of memory in use. ENERGY: 472880 3946.6800 20453.8286 14602.9904 236.6292 -202859.3943 2909.4854 109.1379 0.0000 52078.9958 -108521.6470 299.2987 -160600.6428 -108162.5263 298.8860 -15.8998 9.9617 764223.8973 -25.0554 -25.3079 PRESSURE: 472920 -100.784 29.2485 -12.4469 3.08075 130.644 -116.548 -89.8607 -81.4397 95.3941 GPRESSURE: 472920 1.65877 155.664 -25.7925 12.1569 85.7934 -115.917 -1.00298 -165.66 131.842 PRESSAVG: 472920 -31.5683 64.4081 -79.6107 52.9132 -56.3019 -83.9352 -151.27 -46.9532 -44.2321 GPRESSAVG: 472920 -22.3695 58.8714 -82.6645 58.6682 -63.7418 -84.0281 -150.67 -49.5152 -45.8974 TIMING: 472920 CPU: 1508.26, 0.00309095/step Wall: 1508.26, 0.00309095/step, 0.0232508 hours remaining, 239.046875 MB of memory in use. ENERGY: 472920 3928.1688 20612.8538 14541.6474 253.0563 -203224.7807 2934.7396 107.2990 0.0000 52294.1761 -108552.8397 300.5353 -160847.0158 -108187.0809 300.0169 41.7516 73.0979 763572.1332 -44.0341 -44.0029 PRESSURE: 472960 -332.085 42.4565 150.478 9.24347 -304.221 -285.709 118.025 -164.457 -187.086 GPRESSURE: 472960 -345.203 44.7139 257.755 -42.7967 -181.701 -227.394 -10.0392 -128.054 -225.804 PRESSAVG: 472960 -50.4489 -3.83099 4.41049 -40.6195 2.14367 -152.91 -54.4588 -80.8289 -13.3834 GPRESSAVG: 472960 -51.8765 -1.76224 5.7864 -36.2993 4.46136 -152.469 -62.4147 -84.8007 -13.2925 TIMING: 472960 CPU: 1508.39, 0.00314941/step Wall: 1508.39, 0.00314941/step, 0.0236556 hours remaining, 239.046875 MB of memory in use. ENERGY: 472960 4102.1362 20508.8743 14492.0071 250.9590 -203060.3141 2837.8488 102.8146 0.0000 52265.3947 -108500.2794 300.3699 -160765.6741 -108136.9969 300.7030 -274.4639 -250.9028 764120.9211 -20.5629 -20.2359 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: 473000 -129.592 -198.241 -90.1866 -191.925 -358.538 -95.4699 -75.0952 33.2268 -311.634 GPRESSURE: 473000 -61.0749 -69.1403 -73.7325 -165.575 -359.019 -66.2629 -190.35 89.372 -307.995 PRESSAVG: 473000 51.9806 -2.70986 13.866 -15.3314 -13.1533 -117.63 -0.100104 24.3082 -33.4299 GPRESSAVG: 473000 53.0801 -4.91241 16.4322 -37.8838 -9.36442 -117.872 -12.8022 32.4794 -38.1081 TIMING: 473000 CPU: 1508.55, 0.00414443/step Wall: 1508.55, 0.00414444/step, 0.0310833 hours remaining, 239.046875 MB of memory in use. ENERGY: 473000 3980.7692 20676.1709 14486.8541 267.1856 -202815.3794 2655.4696 114.9738 0.0000 52079.5324 -108554.4237 299.3018 -160633.9561 -108192.2243 299.7614 -266.5881 -242.6961 764033.2542 1.7991 1.8692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 473000 PRESSURE: 473040 234.555 -284.138 -54.9486 -253.494 -367.574 -214.246 -79.2762 -161.599 193.024 GPRESSURE: 473040 282.97 -293.221 -38.0026 -187.546 -307.253 -230.383 9.99113 -89.6488 166.374 PRESSAVG: 473040 52.5645 -125.022 -14.5356 -99.9773 -53.1402 -143.274 -7.69456 -66.4896 17.2731 GPRESSAVG: 473040 46.8665 -117.517 -13.2846 -81.4335 -49.6538 -152.595 11.6821 -67.1388 19.6613 TIMING: 473040 CPU: 1508.69, 0.00349843/step Wall: 1508.69, 0.00349842/step, 0.0261993 hours remaining, 239.046875 MB of memory in use. ENERGY: 473040 3963.9160 20554.5560 14581.5554 236.0901 -202910.1511 2764.5079 117.5205 0.0000 52180.5255 -108511.4797 299.8822 -160692.0052 -108137.3596 299.8965 20.0016 47.3636 762852.6921 5.5658 5.6246 PRESSURE: 473080 3.23237 -170.498 -228.479 -157.845 218.243 143.521 -342.538 79.2966 -112.016 GPRESSURE: 473080 121.275 -212.864 -180.324 -62.0659 151.602 37.7838 -271.392 203.382 -62.8846 PRESSAVG: 473080 39.3156 -134.588 -37.5451 -110.724 -4.54618 -147.629 -95.2136 -148.171 -41.6217 GPRESSAVG: 473080 47.1386 -149.024 -41.904 -121.913 -14.904 -130.739 -103.182 -163.1 -39.7996 TIMING: 473080 CPU: 1508.82, 0.00316126/step Wall: 1508.82, 0.00316126/step, 0.0236392 hours remaining, 239.046875 MB of memory in use. ENERGY: 473080 4063.9777 20548.9841 14487.7955 262.1104 -203168.3998 2908.7481 116.5795 0.0000 52320.2269 -108459.9777 300.6851 -160780.2046 -108084.5410 299.9840 36.4863 69.9976 763259.5342 -2.2841 -2.5216 PRESSURE: 473120 58.7155 123.252 308.395 130.192 8.57634 143.784 194.981 110.098 -308.845 GPRESSURE: 473120 12.856 86.7029 311.034 74.1779 74.1685 146.72 86.7098 119.893 -245.651 PRESSAVG: 473120 -16.2773 -56.7557 55.9572 -48.0074 -78.9528 -16.5361 -73.0699 -76.2657 -11.9307 GPRESSAVG: 473120 -24.3696 -46.0851 54.5484 -46.2762 -67.3103 -20.5697 -69.2081 -69.6248 -15.1128 TIMING: 473120 CPU: 1508.94, 0.00308831/step Wall: 1508.94, 0.0030883/step, 0.0230593 hours remaining, 239.046875 MB of memory in use. ENERGY: 473120 4065.3711 20421.6185 14545.6828 249.7528 -202777.9851 2726.6793 112.1655 0.0000 52239.1327 -108417.5825 300.2190 -160656.7152 -108061.9527 299.7641 -80.5177 -52.8754 763554.7996 -35.7203 -35.5976 PRESSURE: 473160 -193.856 39.0095 -217.118 -3.2976 -238.676 15.236 -206.912 11.6513 202.712 GPRESSURE: 473160 -103.813 180.666 -203.578 36.8299 -274.175 86.6621 -184.727 -31.5914 246.842 PRESSAVG: 473160 -17.1108 29.6064 -125.259 3.85815 -195.098 49.6874 -172.556 34.5386 -48.1883 GPRESSAVG: 473160 -13.4976 27.8916 -125.825 12.775 -199.145 37.9562 -168.922 43.6221 -46.8133 TIMING: 473160 CPU: 1509.07, 0.00310072/step Wall: 1509.07, 0.00310073/step, 0.0231176 hours remaining, 239.046875 MB of memory in use. ENERGY: 473160 3974.4964 20544.5734 14476.1669 228.1100 -202960.3617 2911.0237 118.7667 0.0000 52274.0669 -108433.1577 300.4198 -160707.2246 -108056.2649 299.6414 -76.6065 -43.7155 764987.9562 -86.7991 -86.4854 PRESSURE: 473200 -92.8112 -170.745 -198.294 -230.601 -356.752 -64.5458 -75.9177 -17.3703 -247.179 GPRESSURE: 473200 -78.3183 -158.79 -145.821 -196.199 -211.025 -95.4057 -97.798 20.9945 -327.87 PRESSAVG: 473200 125.737 50.9397 -76.5462 4.52553 -9.95826 10.5819 -13.3491 31.5438 17.082 GPRESSAVG: 473200 125.007 57.0256 -79.2353 -7.03474 -7.16822 16.7188 -19.7715 27.2325 16.2666 TIMING: 473200 CPU: 1509.19, 0.00309313/step Wall: 1509.19, 0.00309313/step, 0.0230266 hours remaining, 239.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 473200 4085.4697 20482.0090 14523.6027 251.6577 -203031.1991 2909.1825 121.4328 0.0000 52191.9590 -108465.8856 299.9479 -160657.8446 -108102.8088 299.3536 -232.2473 -205.7377 764116.0403 44.2870 44.7019 PRESSURE: 473240 -144.656 -183.658 197.394 -233.869 150.463 -388.465 283.258 -316.828 -80.5878 GPRESSURE: 473240 -41.5671 -198.878 166.93 -216.583 107.655 -405.5 169.004 -294.823 -40.7509 PRESSAVG: 473240 19.3231 -34.7093 -62.713 -92.7896 49.0193 -167.214 59.4481 -107.949 -43.4739 GPRESSAVG: 473240 25.7664 -35.335 -62.6788 -89.033 42.6469 -174.087 60.8746 -106.355 -44.9643 TIMING: 473240 CPU: 1509.32, 0.00311913/step Wall: 1509.32, 0.00311913/step, 0.0231856 hours remaining, 239.046875 MB of memory in use. ENERGY: 473240 4062.1285 20558.0365 14570.1347 245.3686 -202901.7662 2778.8336 116.7479 0.0000 52153.2114 -108417.3050 299.7252 -160570.5164 -108064.4651 299.8897 -24.9271 8.4455 763238.2469 8.2895 7.8163 PRESSURE: 473280 -14.4944 73.7454 -131.066 21.7753 -62.193 142.33 -102.533 221.889 108.291 GPRESSURE: 473280 -18.1181 12.8343 -38.0913 77.9686 21.2642 127.877 -8.75989 113.733 93.9449 PRESSAVG: 473280 -78.9361 28.7509 -47.7916 -20.6584 39.2266 -62.6835 15.5594 16.5279 62.5229 GPRESSAVG: 473280 -83.5452 33.012 -36.5831 -21.852 44.0251 -52.7272 6.75436 17.0027 61.4886 TIMING: 473280 CPU: 1509.44, 0.00314285/step Wall: 1509.44, 0.00314285/step, 0.0233269 hours remaining, 239.046875 MB of memory in use. ENERGY: 473280 3988.0498 20487.3503 14533.7205 250.0694 -203450.0657 3446.7904 113.2355 0.0000 52272.0395 -108358.8103 300.4081 -160630.8499 -107992.3646 299.9932 10.5344 32.3637 763261.2769 7.6045 7.3228 PRESSURE: 473320 -387.891 144.745 144.535 107.885 -400.474 -84.6962 93.7708 -38.8122 -218.407 GPRESSURE: 473320 -381.861 156.576 170.434 167.447 -325.813 -98.3051 67.4609 -6.493 -206.078 PRESSAVG: 473320 107.801 15.8049 24.5958 -29.0219 -79.0882 -41.589 6.55215 27.3784 -25.8573 GPRESSAVG: 473320 103.836 14.5085 20.2706 -24.9013 -81.3565 -45.6332 8.81929 31.2432 -18.4208 TIMING: 473320 CPU: 1509.57, 0.00311872/step Wall: 1509.57, 0.00311872/step, 0.0231132 hours remaining, 239.046875 MB of memory in use. ENERGY: 473320 4126.6158 20569.9780 14574.0994 263.6825 -202792.3153 2753.6113 117.9162 0.0000 52117.3529 -108269.0592 299.5191 -160386.4121 -107914.9472 300.1408 -335.5908 -304.5837 764387.4761 0.9520 1.3530 PRESSURE: 473360 207.916 5.32295 -9.92719 8.12791 132.887 -74.5519 -82.3864 12.4877 -133.786 GPRESSURE: 473360 214.919 72.8107 -59.583 -188.504 184.579 2.80915 -113.132 40.3209 -110.033 PRESSAVG: 473360 51.8784 48.2008 72.5531 24.6548 -12.1676 31.6817 22.5626 97.8651 24.5975 GPRESSAVG: 473360 56.4137 38.4643 65.3053 15.8756 -16.1316 40.8289 30.3767 91.8631 22.9793 TIMING: 473360 CPU: 1509.69, 0.0031226/step Wall: 1509.69, 0.0031226/step, 0.0231073 hours remaining, 239.046875 MB of memory in use. ENERGY: 473360 4034.7368 20403.1189 14615.7524 247.5163 -203232.5779 3047.7498 120.5570 0.0000 52433.3211 -108329.8256 301.3350 -160763.1467 -107955.5530 299.8482 69.0060 96.4884 763819.5962 21.4361 21.0871 PRESSURE: 473400 8.57748 -141.845 320.825 -76.9019 37.9679 -204.992 195.875 -92.382 127.738 GPRESSURE: 473400 82.628 -23.4257 230.759 48.3663 48.922 -189.226 70.7325 -106.843 127.78 PRESSAVG: 473400 63.755 -47.6322 87.3917 -10.0183 69.7168 -81.4995 -26.3149 15.1138 -17.418 GPRESSAVG: 473400 66.2778 -29.6995 88.7301 -7.31534 73.7132 -89.6355 -27.6366 7.52111 -24.2802 TIMING: 473400 CPU: 1509.82, 0.00312858/step Wall: 1509.82, 0.00312858/step, 0.0231167 hours remaining, 239.046875 MB of memory in use. ENERGY: 473400 4046.0180 20553.5546 14650.7751 259.8133 -202947.0745 2942.8046 118.2221 0.0000 52068.1277 -108307.7592 299.2362 -160375.8868 -107940.9627 300.3313 58.0946 86.4434 763833.7510 38.6846 38.5703 PRESSURE: 473440 7.20267 23.5771 -42.4469 120.292 59.9535 148.988 -118.14 221.913 403.094 GPRESSURE: 473440 61.7441 -19.4903 -160.484 -17.1841 29.4935 168.47 -63.0466 285.006 447.862 PRESSAVG: 473440 -45.3316 -63.7318 34.0684 21.322 -7.56176 -100.499 -76.8611 4.32841 -17.6873 GPRESSAVG: 473440 -49.4984 -76.1025 32.4579 18.2515 -9.12573 -97.9673 -81.4015 9.88801 -13.7869 TIMING: 473440 CPU: 1509.94, 0.00319238/step Wall: 1509.94, 0.00319238/step, 0.0235527 hours remaining, 239.046875 MB of memory in use. ENERGY: 473440 3977.4228 20604.2014 14572.7596 264.5183 -202859.9079 2734.6213 104.4188 0.0000 52264.2118 -108337.7538 300.3631 -160601.9656 -107974.1915 300.2185 156.7501 179.6998 763869.3971 -23.5269 -24.1370 PRESSURE: 473480 332.879 -210.019 194.682 -137.532 117.834 -188.917 188.116 -208.419 -40.3173 GPRESSURE: 473480 343.443 -156.431 165.918 18.1494 254.215 -168.82 193.953 -137.222 -84.8025 PRESSAVG: 473480 72.3565 8.92914 7.35421 101.122 -42.7996 47.1809 -22.5163 67.3974 62.5691 GPRESSAVG: 473480 70.1347 20.2504 11.3182 104.409 -40.1616 48.5313 -19.1057 73.0293 62.8464 TIMING: 473480 CPU: 1510.07, 0.00311896/step Wall: 1510.07, 0.00311895/step, 0.0229763 hours remaining, 239.046875 MB of memory in use. ENERGY: 473480 4034.8836 20597.5960 14539.9410 256.4819 -203281.1381 3216.9136 111.9966 0.0000 52129.3147 -108394.0107 299.5879 -160523.3254 -108036.4746 300.3990 136.7984 170.9517 764031.4208 30.7087 30.9398 PRESSURE: 473520 -62.0751 195.139 -227.571 205.451 28.8618 193.857 -165.391 127.372 -67.2238 GPRESSURE: 473520 -98.9899 175.235 -279.596 76.1924 64.8445 257.298 -238.837 104.14 -7.17251 PRESSAVG: 473520 -90.8355 -3.05121 -91.3269 33.5855 -21.2391 12.8721 -67.2164 -39.23 -7.32958 GPRESSAVG: 473520 -91.9849 -7.67669 -85.3442 27.6588 -20.0492 8.77483 -67.6245 -44.8232 -8.42007 TIMING: 473520 CPU: 1510.19, 0.0031199/step Wall: 1510.19, 0.0031199/step, 0.0229486 hours remaining, 239.046875 MB of memory in use. ENERGY: 473520 4000.1552 20559.5892 14558.2334 237.9695 -202796.9068 2829.8172 97.5774 0.0000 52059.1360 -108454.4289 299.1846 -160513.5649 -108091.7119 299.5438 -33.4790 -13.7726 765875.1098 -39.8014 -40.1514 PRESSURE: 473560 -80.7965 46.1964 -33.4637 -3.60993 -178.431 14.1139 5.1196 -81.899 111.872 GPRESSURE: 473560 -138.266 93.5091 6.28365 32.4155 -149.373 -14.4797 -10.8943 -128.476 232.518 PRESSAVG: 473560 -11.2252 109.865 -111.674 87.6547 40.7408 42.5392 -59.8471 -40.9907 0.90785 GPRESSAVG: 473560 -7.21226 110.479 -120.439 89.919 36.191 43.9385 -54.7463 -45.708 2.25356 TIMING: 473560 CPU: 1510.32, 0.00318167/step Wall: 1510.32, 0.00318167/step, 0.0233676 hours remaining, 239.046875 MB of memory in use. ENERGY: 473560 4046.9890 20684.5204 14621.9831 237.4174 -203247.0853 2871.5194 105.2402 0.0000 52287.4850 -108391.9308 300.4969 -160679.4157 -108029.6866 299.7084 -49.1182 -18.3738 764044.2665 10.1411 10.4107 PRESSURE: 473600 -176.441 58.7174 -69.4204 -56.3181 -48.3587 223.269 -10.7341 135.284 271.864 GPRESSURE: 473600 -176.684 15.9809 -22.8265 21.3801 30.4396 306.998 -28.8187 229.637 249.813 PRESSAVG: 473600 -121 5.45373 4.01051 -79.5135 -31.3065 95.1951 53.5836 0.577887 37.6583 GPRESSAVG: 473600 -122.923 7.27031 6.36517 -72.0897 -30.1428 85.1619 49.2312 4.57097 36.7478 TIMING: 473600 CPU: 1510.45, 0.00318351/step Wall: 1510.45, 0.00318351/step, 0.0233458 hours remaining, 239.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 473600 4107.0594 20447.1494 14548.8707 247.5114 -202335.4196 2376.7518 114.8874 0.0000 52056.1917 -108436.9976 299.1676 -160493.1893 -108070.2480 299.3434 15.6882 34.5228 765391.0089 -38.2161 -38.7727 PRESSURE: 473640 112.893 48.4771 280.641 -7.49728 -94.234 40.6321 291.911 -29.0945 -203.315 GPRESSURE: 473640 194.496 17.0981 340.458 71.1542 -102.588 28.502 288.018 -77.1215 -196.632 PRESSAVG: 473640 21.7503 81.9461 40.533 -11.7828 -77.5295 134.596 79.7394 59.8151 63.1404 GPRESSAVG: 473640 26.973 71.3508 42.0484 -11.0446 -80.3066 139.731 80.4187 73.9216 59.7842 TIMING: 473640 CPU: 1510.57, 0.00314271/step Wall: 1510.57, 0.0031427/step, 0.0230116 hours remaining, 239.046875 MB of memory in use. ENERGY: 473640 4076.6115 20504.7451 14527.2638 251.0739 -202956.4816 2711.5458 113.8711 0.0000 52358.8550 -108412.5155 300.9071 -160771.3704 -108039.1933 299.7351 -61.5521 -34.9083 765190.5416 2.4537 2.1502 PRESSURE: 473680 109.908 22.2102 -39.8152 44.1553 -337.373 -127.21 -99.5789 -187.759 -64.2881 GPRESSURE: 473680 73.2396 -21.6701 70.1756 125.165 -184.515 -128.286 -38.0987 -89.867 -115.163 PRESSAVG: 473680 69.2815 -71.4415 91.9181 -85.7684 12.6538 13.8456 63.1768 -49.7547 -26.0619 GPRESSAVG: 473680 63.9578 -63.9937 92.4435 -78.7211 18.4396 17.8766 66.5387 -66.5749 -25.8226 TIMING: 473680 CPU: 1510.7, 0.00314325/step Wall: 1510.7, 0.00314326/step, 0.0229807 hours remaining, 239.046875 MB of memory in use. ENERGY: 473680 4061.2622 20480.6066 14596.0128 253.0036 -203229.3118 3086.2202 113.9116 0.0000 52164.9681 -108473.3269 299.7928 -160638.2949 -108103.0309 300.1914 -97.2512 -75.4796 765039.1899 18.6245 18.8583 PRESSURE: 473720 -354.149 -125.881 94.2148 -73.9868 -228.972 -34.2253 22.4826 -98.0755 -265.915 GPRESSURE: 473720 -266.136 -33.8393 45.4962 -92.8559 -285.515 -50.9484 27.2102 -75.5067 -211.897 PRESSAVG: 473720 56.7684 -6.02411 84.4255 39.5301 -40.8775 111.02 8.62689 36.517 -9.7196 GPRESSAVG: 473720 66.6518 1.20137 88.2273 27.6525 -45.8117 109.039 1.79108 36.5971 -14.9589 TIMING: 473720 CPU: 1510.83, 0.00314669/step Wall: 1510.83, 0.0031467/step, 0.0229709 hours remaining, 239.046875 MB of memory in use. ENERGY: 473720 4108.0796 20665.3936 14530.7746 250.5617 -203243.7673 3054.8160 111.7765 0.0000 52010.9203 -108511.4451 298.9075 -160522.3653 -108155.7753 300.4213 -283.0120 -254.5159 764685.7402 2.0571 1.9604 PRESSURE: 473760 -299.548 -454.915 49.0828 -434.437 -129.911 5.0173 -15.0857 51.7082 -504.536 GPRESSURE: 473760 -361.695 -574.786 61.1442 -389.228 -30.6404 58.1013 -19.911 211.413 -444.786 PRESSAVG: 473760 57.7624 -133.021 130.492 -94.8561 9.56549 14.7351 67.638 8.98067 58.4481 GPRESSAVG: 473760 52.0242 -144.248 122.535 -86.4916 14.0683 12.7564 76.9817 15.5576 58.6952 TIMING: 473760 CPU: 1510.95, 0.00311805/step Wall: 1510.95, 0.00311804/step, 0.0227271 hours remaining, 239.046875 MB of memory in use. ENERGY: 473760 4007.3640 20637.7457 14528.5390 248.2365 -203096.3152 2883.3771 115.7227 0.0000 52191.0853 -108484.2448 299.9429 -160675.3301 -108123.0115 300.0854 -311.3317 -279.0404 764459.1381 41.9253 41.5959 PRESSURE: 473800 -177.899 -96.6702 138.578 -76.9233 106.381 -179.083 54.6964 -84.1904 -87.7015 GPRESSURE: 473800 -16.8956 -112.315 148.917 55.459 72.7129 -297.681 -31.0406 -106.263 -156.316 PRESSAVG: 473800 10.2593 -79.1868 25.2621 -64.907 -38.8514 -80.1232 -47.309 -6.11355 -76.4315 GPRESSAVG: 473800 8.47177 -81.6297 31.7419 -69.5086 -44.7091 -68.9461 -41.2192 -16.2419 -68.9375 TIMING: 473800 CPU: 1511.08, 0.00313765/step Wall: 1511.08, 0.00313766/step, 0.0228352 hours remaining, 239.046875 MB of memory in use. ENERGY: 473800 4017.7438 20606.0705 14564.8811 227.1404 -203007.0881 2944.4403 119.8875 0.0000 52120.1556 -108406.7689 299.5353 -160526.9245 -108037.6604 299.5707 -53.0731 -33.4996 763616.0266 -35.0079 -35.0583 PRESSURE: 473840 -336.955 -40.8973 41.8616 -58.9312 54.838 51.1981 -9.38399 132.391 -205.656 GPRESSURE: 473840 -382.928 -10.8328 74.8206 -82.6677 93.8154 132.336 -13.1625 98.4207 -116.914 PRESSAVG: 473840 10.6878 39.8047 69.6557 44.8415 -38.2265 -56.7707 -2.75655 38.7171 32.864 GPRESSAVG: 473840 6.96157 39.1592 64.8089 44.3588 -34.6714 -69.5519 -17.4744 54.0357 33.9069 TIMING: 473840 CPU: 1511.2, 0.00311156/step Wall: 1511.2, 0.00311156/step, 0.0226107 hours remaining, 239.046875 MB of memory in use. ENERGY: 473840 4070.4125 20720.7386 14600.8551 250.4364 -203077.5082 2801.1094 123.9653 0.0000 52123.7149 -108386.2760 299.5557 -160509.9909 -108016.6496 300.5250 -162.5910 -135.3422 763878.4318 1.7751 2.0657 PRESSURE: 473880 84.8663 -85.6569 -143.831 -144.103 216.528 -404.571 -168.512 -317.897 255.058 GPRESSURE: 473880 206.363 -147.183 -112.519 -48.1177 218.758 -404.099 -163.607 -145.733 223.714 PRESSAVG: 473880 -16.7057 39.7108 -5.70708 0.18655 33.6939 -189.054 -39.2716 -112.435 -15.294 GPRESSAVG: 473880 -14.6154 42.9719 4.42425 13.5203 35.1653 -175.798 -36.2261 -124.383 -20.1578 TIMING: 473880 CPU: 1511.32, 0.00310305/step Wall: 1511.32, 0.00310305/step, 0.0225144 hours remaining, 239.046875 MB of memory in use. ENERGY: 473880 3968.6793 20682.3207 14607.0676 257.7123 -203354.1218 3131.3731 110.0187 0.0000 52193.7462 -108403.2038 299.9582 -160596.9500 -108045.6870 300.3115 185.4842 216.2784 763412.1316 0.5647 0.1307 PRESSURE: 473920 369.035 -284.014 -56.9855 -354.652 276.294 116.707 -57.5153 219.507 -119.939 GPRESSURE: 473920 326.733 -198.288 -28.9225 -233.542 337.746 115.66 -16.3547 249.994 -70.9508 PRESSAVG: 473920 -28.7982 -38.1883 -11.8185 -96.3665 31.2064 -51.1341 -29.4677 47.7757 78.4534 GPRESSAVG: 473920 -32.6193 -42.1836 -11.3477 -107.262 32.761 -56.0891 -32.6342 44.432 78.9345 TIMING: 473920 CPU: 1511.45, 0.00312296/step Wall: 1511.45, 0.00312296/step, 0.0226241 hours remaining, 239.046875 MB of memory in use. ENERGY: 473920 4049.9536 20664.8496 14544.7987 252.1309 -203359.7924 3088.4678 109.4140 0.0000 52292.6832 -108357.4947 300.5268 -160650.1779 -108001.4320 300.4136 175.1298 197.8426 763539.3516 26.9539 26.3588 PRESSURE: 473960 -226.707 126.129 -191.679 48.2182 210.678 -160.94 -116.101 -23.9411 -125.666 GPRESSURE: 473960 -208.082 120.892 -209.205 128.584 229.088 -206.567 4.73948 30.0105 -77.7389 PRESSAVG: 473960 -72.911 -37.4816 -58.0065 -115.831 22.1658 -168.925 -16.2457 -35.95 -40.9759 GPRESSAVG: 473960 -68.9682 -35.676 -69.1365 -117.411 18.0974 -172.22 -5.06959 -19.8911 -42.2749 TIMING: 473960 CPU: 1511.57, 0.00310893/step Wall: 1511.57, 0.00310893/step, 0.0224879 hours remaining, 239.046875 MB of memory in use. ENERGY: 473960 4008.6173 20692.3858 14553.0329 248.8597 -203524.4621 3143.7102 106.6974 0.0000 52390.1877 -108380.9710 301.0871 -160771.1587 -108017.6156 300.6598 -47.2317 -18.9110 762543.3801 -30.5737 -31.0486 PRESSURE: 474000 -17.1903 -29.8704 154.669 -41.1259 245.55 -80.2698 192.553 -30.0644 -33.8065 GPRESSURE: 474000 27.3613 -177.049 204.312 -93.2376 258.516 -130.238 91.8678 56.4118 -44.3538 PRESSAVG: 474000 7.56709 -9.17726 -35.0643 -49.3844 8.48226 -7.3715 27.3573 76.9246 -4.47081 GPRESSAVG: 474000 8.4503 -5.97332 -38.4073 -54.9534 9.84625 -10.3539 18.7281 69.0682 -5.26452 TIMING: 474000 CPU: 1511.7, 0.00317079/step Wall: 1511.7, 0.00317079/step, 0.0229001 hours remaining, 239.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 474000 4082.9646 20462.8135 14561.6903 227.2430 -203519.5643 3172.9825 121.6134 0.0000 52388.2159 -108502.0411 301.0758 -160890.2570 -108128.0539 300.7929 64.8509 80.5077 764643.8774 3.8595 4.3440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 474000 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: 474040 -585.762 -50.2564 -86.568 -47.7205 -265.972 34.933 -43.2118 53.5956 -90.8005 GPRESSURE: 474040 -519.287 -40.308 -61.4694 129.491 -237.97 -15.1432 26.7943 12.2149 -85.8301 PRESSAVG: 474040 -19.5427 -65.3355 13.8656 -67.5044 136.264 0.260304 48.625 33.7161 -10.231 GPRESSAVG: 474040 -15.5257 -66.2426 20.9237 -55.0578 129.775 -3.39273 52.7156 28.9991 -6.77641 TIMING: 474040 CPU: 1511.96, 0.00641906/step Wall: 1511.96, 0.00641906/step, 0.0462885 hours remaining, 239.046875 MB of memory in use. ENERGY: 474040 4125.0133 20528.1008 14663.8570 237.7540 -203376.6337 3075.2914 125.7807 0.0000 52096.3011 -108524.5355 299.3982 -160620.8366 -108163.1406 300.3448 -314.1781 -281.0293 765478.1300 35.4969 35.8243 PRESSURE: 474080 19.6404 61.5245 23.5742 63.972 301.391 32.8804 32.2472 28.2567 -47.154 GPRESSURE: 474080 70.3714 -34.5464 26.6246 -63.3924 292.191 109.724 148.358 54.8806 -13.4455 PRESSAVG: 474080 -73.2785 -23.1365 -25.2687 -22.243 47.8521 -64.1826 -3.11782 -55.1087 -19.6021 GPRESSAVG: 474080 -79.9652 -23.2212 -22.6921 -34.2691 51.3951 -54.1062 0.366425 -54.4109 -16.6468 TIMING: 474080 CPU: 1512.08, 0.00313267/step Wall: 1512.08, 0.00313268/step, 0.0225553 hours remaining, 239.046875 MB of memory in use. ENERGY: 474080 3929.6187 20586.8663 14604.9054 242.0844 -203456.7911 2926.4866 116.6284 0.0000 52460.4906 -108589.7108 301.4912 -161050.2014 -108223.8331 299.9136 91.2924 116.3724 763884.9005 -15.0095 -15.0723 PRESSURE: 474120 279.406 -134.468 -61.7452 -98.6034 -39.3836 -174.865 -50.9315 -231.753 -220.298 GPRESSURE: 474120 309.009 -86.9348 -59.2127 -153.954 -47.8262 -142.608 -56.0794 -101.701 -171.182 PRESSAVG: 474120 34.2406 -59.4549 5.0919 -43.7032 -34.5138 94.3455 24.3049 56.8408 36.7731 GPRESSAVG: 474120 33.2475 -52.0409 7.8473 -41.734 -33.9039 86.9648 16.2982 62.3425 34.4088 TIMING: 474120 CPU: 1512.21, 0.00313004/step Wall: 1512.21, 0.00313004/step, 0.0225015 hours remaining, 239.046875 MB of memory in use. ENERGY: 474120 3937.5347 20679.8431 14628.3863 265.1165 -203706.6007 3258.0733 106.1169 0.0000 52204.1085 -108627.4215 300.0177 -160831.5300 -108268.7356 300.2076 6.5749 30.0004 762927.7829 12.1666 11.2508 PRESSURE: 474160 -121.119 -30.1075 48.381 -6.18453 -231.033 -120.215 45.5941 -193.055 171.864 GPRESSURE: 474160 -89.0466 -142.559 166.607 6.21366 -179.809 -118.52 139.278 -154.996 167.528 PRESSAVG: 474160 40.3058 -144.076 31.5051 -108.573 -73.0183 39.1776 34.0576 -32.9078 -68.2548 GPRESSAVG: 474160 36.6459 -143.579 28.7474 -101.343 -62.5297 37.919 33.6244 -37.1398 -73.1563 TIMING: 474160 CPU: 1512.33, 0.0031199/step Wall: 1512.33, 0.0031199/step, 0.0223939 hours remaining, 239.046875 MB of memory in use. ENERGY: 474160 4038.4860 20632.2739 14595.1255 241.3572 -203612.0691 3036.6830 109.9830 0.0000 52249.3948 -108708.7657 300.2780 -160958.1605 -108343.1853 300.1830 -60.0960 -33.7758 763454.4945 -33.6557 -33.0134 PRESSURE: 474200 125.682 -216.511 14.7609 -195.737 214.344 16.6809 -28.8007 -40.7284 -94.2224 GPRESSURE: 474200 183.345 -277.913 -76.1181 -215.725 202.269 159.058 64.2533 -54.8127 -62.9363 PRESSAVG: 474200 96.3351 -17.5526 10.9593 1.21885 105.705 -7.80357 -12.7088 -62.7157 5.03815 GPRESSAVG: 474200 97.5558 -22.6907 15.1926 1.34547 95.3941 -1.89962 -19.3651 -62.7242 12.4006 TIMING: 474200 CPU: 1512.46, 0.00312943/step Wall: 1512.46, 0.00312943/step, 0.0224276 hours remaining, 239.046875 MB of memory in use. ENERGY: 474200 4054.3085 20647.3149 14490.1843 248.3485 -203633.8992 3166.7340 110.8392 0.0000 52097.4625 -108818.7074 299.4048 -160916.1699 -108454.6745 299.6981 81.9346 107.5592 763613.0747 69.0261 68.4502 PRESSURE: 474240 260.116 -66.1844 232.467 -89.4121 70.0313 109.397 130.767 98.16 -222.421 GPRESSURE: 474240 304.314 -111.714 233.415 -88.8248 107.725 124.238 208.515 80.3916 -200.523 PRESSAVG: 474240 83.7354 -148.68 193.202 -150.585 -77.4003 49.5411 117.615 21.3403 13.1074 GPRESSAVG: 474240 81.0324 -148.611 190.504 -151.895 -73.4139 48.123 129.713 17.2876 9.66893 TIMING: 474240 CPU: 1512.58, 0.00310415/step Wall: 1512.58, 0.00310414/step, 0.0222119 hours remaining, 239.046875 MB of memory in use. ENERGY: 474240 4004.0591 20534.2699 14547.7155 245.2333 -203416.7719 3094.0149 117.2070 0.0000 52073.6485 -108800.6237 299.2680 -160874.2722 -108437.4072 299.0457 35.9090 70.5050 764681.5670 6.4808 5.7625 PRESSURE: 474280 -330.062 9.65222 -64.0855 -16.0932 -140.139 8.23182 -169.286 -25.5097 -53.6202 GPRESSURE: 474280 -277.821 34.337 -57.5826 -41.4051 -208.168 74.1343 -262.166 -185.927 19.0177 PRESSAVG: 474280 50.7011 -61.875 65.4112 -88.6154 -53.9477 62.1426 -42.9909 30.843 92.6945 GPRESSAVG: 474280 55.9949 -69.7845 64.8136 -95.7793 -59.2129 71.6737 -48.7713 29.0982 92.6873 TIMING: 474280 CPU: 1512.71, 0.00311105/step Wall: 1512.71, 0.00311105/step, 0.0222267 hours remaining, 239.046875 MB of memory in use. ENERGY: 474280 4010.6493 20755.6977 14499.1208 249.7845 -203358.2657 3008.1356 122.2098 0.0000 51884.8370 -108827.8311 298.1829 -160712.6681 -108469.2233 299.0019 -174.6069 -155.6571 764069.7949 29.8160 29.8231 PRESSURE: 474320 -13.8642 -174.724 82.8822 -163.692 -92.3346 27.5072 45.7416 10.7797 -144.944 GPRESSURE: 474320 -109.327 -143.008 99.172 -150.993 115.743 -21.6528 72.8941 92.6386 -182.242 PRESSAVG: 474320 41.9903 -23.3661 -27.9444 -30.2781 -25.2177 75.1009 -97.7866 42.3911 37.13 GPRESSAVG: 474320 39.8929 -17.1001 -32.9223 -28.8147 -27.0559 61.7002 -92.5529 42.3119 42.1694 TIMING: 474320 CPU: 1512.83, 0.00308249/step Wall: 1512.83, 0.00308249/step, 0.0219884 hours remaining, 239.250000 MB of memory in use. ENERGY: 474320 3935.9517 20700.3062 14555.8835 217.2861 -203192.8012 2848.5895 112.9555 0.0000 51918.0706 -108903.7580 298.3739 -160821.8287 -108546.1776 298.9884 -83.7144 -58.6088 762971.0283 17.9675 18.3354 PRESSURE: 474360 105.941 -86.6812 8.69875 -45.5586 418.152 15.5558 -21.5266 14.3493 -281.683 GPRESSURE: 474360 225.593 -92.0541 31.4407 -164.873 347.85 53.7504 -93.8173 2.92838 -275.253 PRESSAVG: 474360 0.628071 -94.9225 -46.7967 -72.7835 13.5679 -16.5092 -70.9169 -19.6796 -150.696 GPRESSAVG: 474360 0.385146 -103.167 -44.3525 -68.3655 17.4166 -5.52536 -69.3876 -17.4505 -155.472 TIMING: 474360 CPU: 1512.95, 0.003108/step Wall: 1512.95, 0.003108/step, 0.0221359 hours remaining, 239.250000 MB of memory in use. ENERGY: 474360 3945.5304 20591.0137 14569.3868 265.0752 -203302.1363 2933.8576 120.9045 0.0000 52031.3829 -108844.9851 299.0251 -160876.3680 -108475.8273 299.2509 80.8033 99.3969 763642.8353 -45.4999 -45.8901 PRESSURE: 474400 -109.453 -111.521 247.843 -48.3488 -78.4537 -77.6104 144.007 -107.366 254.879 GPRESSURE: 474400 -132.652 -91.0746 252.44 -16.168 37.0783 -102.472 191.679 -54.8825 255.12 PRESSAVG: 474400 -17.5145 -131.318 134.097 -80.9746 -57.6576 -6.01977 71.8068 -25.5829 47.2752 GPRESSAVG: 474400 -15.1444 -130.139 135.473 -87.9069 -57.4802 -12.3541 67.0825 -11.1636 45.4045 TIMING: 474400 CPU: 1513.08, 0.00312426/step Wall: 1513.08, 0.00312426/step, 0.022217 hours remaining, 239.250000 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: 474400 4027.1214 20447.8654 14543.5908 232.5557 -203432.0167 3069.7099 124.2537 0.0000 52066.3473 -108920.5726 299.2260 -160986.9198 -108549.6020 299.0798 22.3239 53.1824 763320.6198 -9.2989 -9.0734 PRESSURE: 474440 -30.5159 20.1334 130.048 56.1002 -292.536 16.0742 -5.21806 -48.4151 -211.447 GPRESSURE: 474440 6.9696 39.3233 138.713 18.3844 -309.343 141.91 -72.9209 -114.866 -149.103 PRESSAVG: 474440 106.901 -56.5681 216.896 0.750139 -8.23254 -61.5602 95.2514 -115.393 28.7692 GPRESSAVG: 474440 103.598 -57.3423 218.344 8.81193 -9.27828 -65.4903 89.6298 -130.78 32.6566 TIMING: 474440 CPU: 1513.2, 0.00310438/step Wall: 1513.2, 0.00310438/step, 0.0220411 hours remaining, 239.250000 MB of memory in use. ENERGY: 474440 4016.0274 20550.3106 14534.3064 247.2569 -203453.8827 2999.9529 119.6080 0.0000 52056.5714 -108929.8491 299.1698 -160986.4205 -108568.9299 298.6307 -178.1660 -150.4922 762416.5115 42.4793 42.3254 PRESSURE: 474480 30.4875 -17.6132 180.26 -0.778118 -266.023 79.2888 109.231 5.72412 -362.715 GPRESSURE: 474480 -10.3302 -96.8993 183.455 73.7092 -134.86 103.066 104.393 41.4099 -377.891 PRESSAVG: 474480 53.2598 -38.5685 163.051 -9.87551 18.8544 30.0949 51.1263 -32.7671 8.77676 GPRESSAVG: 474480 47.9802 -37.5892 160.553 -11.0542 19.9221 37.6378 52.2039 -34.0868 12.1681 TIMING: 474480 CPU: 1513.33, 0.00311018/step Wall: 1513.33, 0.00311018/step, 0.0220477 hours remaining, 239.250000 MB of memory in use. ENERGY: 474480 4035.9694 20644.7460 14532.3081 249.7474 -203407.1311 3033.6699 118.3227 0.0000 51770.0132 -109022.3544 297.5230 -160792.3675 -108653.0869 299.2211 -199.4170 -174.3604 763193.1133 26.9637 26.6902 PRESSURE: 474520 -80.3535 -43.7063 48.3201 -55.3435 103.758 76.3529 34.7965 16.83 -14.5765 GPRESSURE: 474520 -22.0681 -4.32839 38.6885 -130.63 42.6172 140.994 10.0441 95.2712 63.8363 PRESSAVG: 474520 69.4621 -22.1955 105.421 -29.1466 19.903 -60.5096 60.9579 -115.891 4.84356 GPRESSAVG: 474520 74.4286 -15.5508 107.878 -36.4189 21.3774 -51.787 64.3283 -115.58 -0.186431 TIMING: 474520 CPU: 1513.45, 0.0031271/step Wall: 1513.45, 0.0031271/step, 0.0221329 hours remaining, 239.250000 MB of memory in use. ENERGY: 474520 4017.7376 20551.6301 14486.7216 246.1485 -203462.0414 3191.6022 108.7949 0.0000 51910.7509 -108948.6554 298.3318 -160859.4064 -108584.4166 298.6443 2.9427 28.1285 762643.7237 31.4029 31.8732 PRESSURE: 474560 124.982 117.606 -381.962 108.329 266.19 251.552 -363.567 226.871 33.4906 GPRESSURE: 474560 147.329 108.324 -363.043 91.7009 336.293 244.814 -286.219 253.236 25.4363 PRESSAVG: 474560 57.3005 -30.9158 -36.3305 -35.5265 -131.21 111.306 -25.0197 63.4654 -28.1421 GPRESSAVG: 474560 56.8632 -26.5162 -34.8785 -40.9178 -134.831 104.958 -25.4245 64.5818 -24.668 TIMING: 474560 CPU: 1513.58, 0.00312623/step Wall: 1513.58, 0.00312623/step, 0.022092 hours remaining, 239.250000 MB of memory in use. ENERGY: 474560 3980.4647 20635.7466 14527.7526 245.3986 -203943.8531 3182.3550 115.0000 0.0000 52328.7470 -108928.3886 300.7340 -161257.1356 -108564.2510 299.6639 141.5542 169.6859 763614.1137 -34.0173 -34.2119 PRESSURE: 474600 -88.7821 -54.0651 10.2612 -105.161 -264.995 242.852 -15.0983 155.193 -274.33 GPRESSURE: 474600 -88.9786 -44.4029 -14.6338 -108.271 -211.207 148.65 2.48878 150.937 -255.592 PRESSAVG: 474600 49.6289 18.2084 -155.035 -8.36984 -62.304 164.041 -163.154 106.478 -58.4744 GPRESSAVG: 474600 51.0113 10.1009 -158.189 4.24535 -56.3368 156.352 -164.707 106.896 -65.3783 TIMING: 474600 CPU: 1513.7, 0.00309296/step Wall: 1513.7, 0.00309296/step, 0.0218225 hours remaining, 239.250000 MB of memory in use. ENERGY: 474600 3928.9988 20552.9368 14485.7424 262.7390 -203391.0687 3015.0222 112.2854 0.0000 52155.0249 -108878.3193 299.7356 -161033.3441 -108507.6752 299.5597 -209.3691 -185.2592 764748.2773 -23.7165 -23.5679 PRESSURE: 474640 91.161 69.9566 30.6583 29.2354 238.886 94.8052 -38.1959 3.92807 31.6791 GPRESSURE: 474640 142.057 72.6703 36.0893 64.7818 239.234 89.614 -103.905 90.0576 72.5272 PRESSAVG: 474640 63.1293 99.1143 -15.9096 46.6275 -110.164 135.698 -54.935 51.8999 43.0493 GPRESSAVG: 474640 58.3752 107.833 -16.5113 41.5686 -111.851 131.297 -55.6952 55.7339 50.6186 TIMING: 474640 CPU: 1513.83, 0.00311737/step Wall: 1513.83, 0.00311737/step, 0.0219601 hours remaining, 239.250000 MB of memory in use. ENERGY: 474640 4015.4670 20554.4216 14494.7364 255.9025 -203492.4391 3121.7984 112.1653 0.0000 51995.0750 -108942.8730 298.8164 -160937.9480 -108590.3009 299.7473 120.5752 151.2729 763596.5938 -1.3285 -0.9525 PRESSURE: 474680 219.867 -12.6069 -149.954 -59.1533 -75.8108 -140.855 -190.187 -231.712 6.20158 GPRESSURE: 474680 290.581 7.22532 -130.981 -71.6002 -72.3893 -123.539 -260.591 -304.424 -3.31773 PRESSAVG: 474680 -9.89233 28.4641 -43.0496 -17.5449 -5.31605 43.8968 -107.037 -55.9873 -17.5023 GPRESSAVG: 474680 -2.9856 10.2642 -48.4048 -11.423 -5.08715 46.1191 -87.4887 -48.8158 -23.1597 TIMING: 474680 CPU: 1513.95, 0.0031403/step Wall: 1513.95, 0.0031403/step, 0.0220868 hours remaining, 239.250000 MB of memory in use. ENERGY: 474680 4055.7039 20605.2062 14554.8005 250.8743 -203555.7169 2989.5774 115.0188 0.0000 52102.1856 -108882.3500 299.4320 -160984.5357 -108526.2382 299.9839 50.0860 71.6245 763206.3870 -10.9035 -10.4108 PRESSURE: 474720 -290.086 11.7403 -251.711 -22.5772 40.4796 -50.5432 -275.215 -111.452 344.123 GPRESSURE: 474720 -199.101 -7.69477 -306.93 -101.63 79.9681 -73.3406 -82.3758 -210.35 290.394 PRESSAVG: 474720 15.7 26.1433 34.1029 -15.6645 -0.22103 -96.3261 -1.68931 -177 -59.9041 GPRESSAVG: 474720 11.3438 41.2619 40.1699 -26.0873 -0.751248 -95.5472 -18.2197 -185.228 -53.1575 TIMING: 474720 CPU: 1514.08, 0.00311064/step Wall: 1514.08, 0.00311064/step, 0.0218436 hours remaining, 239.250000 MB of memory in use. ENERGY: 474720 4011.1123 20556.8056 14504.1140 265.6834 -203116.1236 2796.0599 113.0761 0.0000 52022.0780 -108847.1943 298.9716 -160869.2723 -108480.3967 299.3409 31.5058 57.0871 763129.2774 -14.8084 -14.1883 PRESSURE: 474760 294.833 70.8144 90.9453 63.0963 -243.114 -344.381 134.884 -308.606 118.011 GPRESSURE: 474760 182.831 65.1837 103.447 5.23961 -142.994 -375.585 108.437 -230.739 213.77 PRESSAVG: 474760 51.1993 76.2294 31.8387 52.7263 -129.057 -60.1054 47.1297 -72.0822 94.2437 GPRESSAVG: 474760 50.0735 70.7413 27.9861 61.8398 -127.531 -58.7244 45.6213 -72.5828 94.9676 TIMING: 474760 CPU: 1514.2, 0.00312612/step Wall: 1514.2, 0.00312612/step, 0.0219176 hours remaining, 239.250000 MB of memory in use. ENERGY: 474760 4001.4196 20475.1711 14562.3737 245.4561 -202889.2368 2685.2640 109.6986 0.0000 51859.8377 -108950.0160 298.0392 -160809.8536 -108590.8129 299.2720 56.5766 84.5359 762816.1851 5.4620 5.8366 PRESSURE: 474800 -222.176 -239.727 -138.968 -202.205 26.503 26.5814 -120.645 131.295 -302.545 GPRESSURE: 474800 -134.458 -176.97 -221.479 -175.649 -3.88727 24.4817 -153.168 228.268 -298.417 PRESSAVG: 474800 63.1032 -23.3143 -60.7418 -8.34583 17.7917 -57.5148 -24.0699 19.406 -50.1374 GPRESSAVG: 474800 60.3605 -32.8226 -53.1998 -3.03474 18.0543 -53.8225 -20.5929 14.7773 -49.7083 TIMING: 474800 CPU: 1514.33, 0.00311036/step Wall: 1514.33, 0.00311036/step, 0.0217725 hours remaining, 239.250000 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: 474800 3961.6380 20600.7319 14567.2292 267.2919 -203208.5504 2690.3448 115.1254 0.0000 51997.4469 -109008.7422 298.8300 -161006.1891 -108636.1980 299.0683 -166.0726 -145.5873 763030.1034 10.2525 9.5688 PRESSURE: 474840 150.286 -109.664 -22.2096 -57.4251 89.8582 -15.3739 -78.3156 108.402 612.816 GPRESSURE: 474840 197.123 -58.0856 43.8451 -14.3714 90.6694 -11.8954 29.3325 5.98747 654.436 PRESSAVG: 474840 -54.366 -126.179 -16.335 -75.5648 -49.7124 2.61976 -36.1728 123.761 -42.4137 GPRESSAVG: 474840 -42.52 -117.264 -20.1947 -84.0055 -55.8737 -2.90181 -40.4523 132.722 -46.9041 TIMING: 474840 CPU: 1514.45, 0.00309448/step Wall: 1514.45, 0.00309448/step, 0.021627 hours remaining, 239.250000 MB of memory in use. ENERGY: 474840 3981.5399 20551.5290 14627.4067 252.4103 -203587.3518 3124.7331 120.2545 0.0000 51809.5478 -109119.9304 297.7502 -160929.4782 -108759.0052 298.5938 284.3199 314.0761 762543.1089 -48.8307 -48.4326 PRESSURE: 474880 27.111 -426.787 104.623 -365.989 45.2792 -104.069 4.16626 -38.5321 245.698 GPRESSURE: 474880 26.0791 -402.066 103.763 -334.574 92.3737 -27.0872 14.6592 -4.8664 269.053 PRESSAVG: 474880 87.584 -91.5351 108.786 -41.6389 -77.4479 -40.5784 29.4555 56.6578 1.35536 GPRESSAVG: 474880 81.8591 -96.1805 107.632 -38.5064 -73.4499 -39.0023 29.8506 59.1557 2.36155 TIMING: 474880 CPU: 1514.57, 0.00311441/step Wall: 1514.57, 0.00311441/step, 0.0217317 hours remaining, 239.250000 MB of memory in use. ENERGY: 474880 3918.1560 20505.1480 14533.6289 248.2236 -203489.2944 3066.8939 110.4927 0.0000 52025.3569 -109081.3944 298.9904 -161106.7513 -108718.1804 298.5840 106.0296 129.1687 761760.7574 3.8305 3.5903 PRESSURE: 474920 179.707 -52.0632 86.6573 27.0933 -340.428 4.81792 -34.1236 37.85 -546.581 GPRESSURE: 474920 203.74 -45.8473 170.317 129.324 -384.194 -78.914 -30.0509 -45.5044 -444.762 PRESSAVG: 474920 37.2107 -174.986 85.2891 -101.636 -114.109 57.4556 -32.7058 104.188 -82.6336 GPRESSAVG: 474920 30.3631 -167.746 83.4838 -110.488 -109.788 61.5604 -23.2963 88.6232 -80.8684 TIMING: 474920 CPU: 1514.7, 0.0031121/step Wall: 1514.7, 0.0031121/step, 0.021681 hours remaining, 239.250000 MB of memory in use. ENERGY: 474920 3963.1703 20443.0308 14638.9039 240.1856 -203098.4505 2550.2314 104.0007 0.0000 52096.1994 -109062.7284 299.3976 -161158.9278 -108701.4681 298.4637 -235.7673 -208.4058 763345.1601 -53.1773 -53.4311 PRESSURE: 474960 -310.661 109.575 -224.618 141.622 -11.5091 -118.217 -381.137 -14.7854 198.624 GPRESSURE: 474960 -195.016 140.314 -110.518 -50.8134 18.8764 -76.4042 -406.893 10.916 142.496 PRESSAVG: 474960 -16.8861 -10.028 153.923 42.5642 25.0302 -67.0038 12.2232 10.8034 -105.049 GPRESSAVG: 474960 -4.76809 -18.5636 164.644 54.5054 14.4956 -66.4511 1.48895 26.3296 -104.41 TIMING: 474960 CPU: 1514.82, 0.00314296/step Wall: 1514.82, 0.00314296/step, 0.021861 hours remaining, 239.250000 MB of memory in use. ENERGY: 474960 4039.5927 20347.4004 14589.4607 243.6780 -203807.4803 3287.0478 104.0219 0.0000 52303.4069 -108892.8718 300.5884 -161196.2787 -108530.7680 299.7461 -41.1820 -11.2147 763976.4896 -32.3015 -31.5608 PRESSURE: 475000 11.8814 -168.745 69.9776 -177.815 104.809 -33.5185 -38.1564 58.281 -1.9004 GPRESSURE: 475000 -11.7836 -216.304 109.525 -143.58 178.948 -64.5438 -134.815 31.4767 10.3475 PRESSAVG: 475000 129.322 -59.7862 100.955 -43.5506 23.5293 -4.51431 -35.8957 87.2628 99.6622 GPRESSAVG: 475000 114.149 -59.0558 91.1177 -44.9452 34.2315 -16.3817 -33.3049 79.6616 103.235 TIMING: 475000 CPU: 1514.95, 0.00319388/step Wall: 1514.95, 0.00319388/step, 0.0221797 hours remaining, 239.250000 MB of memory in use. ENERGY: 475000 3948.9413 20552.3495 14578.5502 262.8103 -203644.7145 3335.9939 113.6895 0.0000 51992.6108 -108859.7689 298.8022 -160852.3798 -108508.3486 299.2560 38.2632 59.1706 764770.5759 84.1711 83.8719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 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: 475040 -23.4243 163.01 26.1952 111.742 -22.7444 61.387 -12.3566 68.6256 243.767 GPRESSURE: 475040 18.02 202.76 77.3145 120.256 -17.9317 150.524 90.4517 164.635 282.869 PRESSAVG: 475040 -34.9699 -99.4196 66.2471 -130.739 -94.1276 -71.7958 -2.35045 -31.4074 -56.3083 GPRESSAVG: 475040 -22.1376 -98.3021 69.3424 -122.681 -101.56 -63.7024 6.58187 -24.4465 -60.2413 TIMING: 475040 CPU: 1515.18, 0.00575087/step Wall: 1515.18, 0.00575087/step, 0.0398727 hours remaining, 239.375000 MB of memory in use. ENERGY: 475040 3973.0443 20538.7183 14498.8898 246.7729 -203267.9848 3081.9997 113.8462 0.0000 51973.2262 -108841.4875 298.6908 -160814.7137 -108477.0542 299.0499 65.8660 94.3190 765765.5953 -61.8019 -61.3131 PRESSURE: 475080 -106.599 -83.7495 -11.216 -103.862 40.1599 -8.337 8.6927 -89.3642 -46.7606 GPRESSURE: 475080 -75.4472 -17.2113 -62.4311 -77.41 70.294 61.5974 111.527 -24.2917 -38.377 PRESSAVG: 475080 29.7305 56.7638 -17.5482 23.3129 -118.143 45.7113 -25.6579 7.14754 43.0031 GPRESSAVG: 475080 20.1441 56.1219 -18.3953 11.2304 -111.232 44.3522 -27.1193 3.71859 44.47 TIMING: 475080 CPU: 1515.31, 0.00310082/step Wall: 1515.31, 0.00310082/step, 0.0214646 hours remaining, 239.375000 MB of memory in use. ENERGY: 475080 3977.1171 20504.4014 14611.5461 232.4260 -203239.7232 2961.4458 122.1515 0.0000 51936.4408 -108894.1946 298.4794 -160830.6353 -108534.0783 298.6951 -37.7334 -14.5101 766354.1777 -15.1365 -15.5393 PRESSURE: 475120 -106.939 -87.7498 -40.6158 -120.309 -143.051 152.579 -3.80787 84.8459 -306.956 GPRESSURE: 475120 -140.531 28.2698 -49.2945 -201.635 -63.1077 188.199 -157.388 30.1137 -256.717 PRESSAVG: 475120 -13.5574 -41.0406 48.2259 -69.3935 -37.5948 17.4881 81.2447 -59.2692 -13.2122 GPRESSAVG: 475120 -6.08325 -34.2378 45.5887 -69.7135 -41.313 17.0951 74.3354 -58.6695 -15.4995 TIMING: 475120 CPU: 1515.43, 0.00311554/step Wall: 1515.43, 0.00311554/step, 0.0215319 hours remaining, 239.375000 MB of memory in use. ENERGY: 475120 3934.3167 20548.6405 14574.4647 250.5901 -203246.1721 2883.1614 113.6495 0.0000 52076.3454 -108865.0039 299.2835 -160941.3493 -108506.0256 298.7446 -185.6490 -153.4521 765935.7749 -21.4548 -20.9653 PRESSURE: 475160 -4.59845 -333.322 -77.4629 -344.735 233.916 132.49 -38.3124 79.5899 -385.035 GPRESSURE: 475160 -66.043 -362.479 37.1631 -318.543 312.044 142.563 -28.7511 -28.8446 -320.856 PRESSAVG: 475160 54.5532 -107.936 -71.0322 -130.365 56.3424 89.6946 -28.8987 35.2532 26.7842 GPRESSAVG: 475160 54.3326 -115.717 -67.1714 -143.669 59.3478 85.2783 -22.7633 30.7138 24.0679 TIMING: 475160 CPU: 1515.56, 0.00311475/step Wall: 1515.56, 0.00311475/step, 0.0214918 hours remaining, 239.375000 MB of memory in use. ENERGY: 475160 3977.3742 20441.4550 14564.6886 243.8881 -203430.0332 3109.1270 108.0547 0.0000 52057.6062 -108927.8394 299.1758 -160985.4456 -108559.9711 299.1567 -51.9057 -24.9518 764130.9336 45.8932 45.9161 PRESSURE: 475200 89.8336 2.68791 -87.4818 29.1214 -254.185 107.886 -108.965 98.3513 -102.657 GPRESSURE: 475200 85.7805 -4.49479 -59.8239 40.4078 -204.492 69.2411 30.085 176.99 -71.7338 PRESSAVG: 475200 -34.472 -132.133 -64.4288 -130.702 22.8175 -38.8825 -50.8314 -73.9638 38.133 GPRESSAVG: 475200 -29.7909 -138.379 -58.1578 -117.657 25.3726 -31.4172 -53.7599 -75.4945 31.8133 TIMING: 475200 CPU: 1515.68, 0.00311059/step Wall: 1515.68, 0.00311059/step, 0.0214285 hours remaining, 239.375000 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: 475200 3970.8519 20482.0196 14530.6891 236.9465 -203378.0367 3059.5281 112.3407 0.0000 52120.2722 -108865.3885 299.5359 -160985.6607 -108493.8734 299.1303 -89.0027 -63.4819 764327.1952 8.8262 9.1317 PRESSURE: 475240 -379.06 -4.83032 -102.797 14.4934 43.9969 -236.109 -125.93 -172.304 15.2835 GPRESSURE: 475240 -266.839 79.5213 -137.508 40.091 47.9956 -266.592 -17.3625 -116.34 -26.7346 PRESSAVG: 475240 -19.7808 66.2153 -44.7687 101.033 -91.3413 -73.2533 -79.006 -48.891 -5.52393 GPRESSAVG: 475240 -20.5435 81.8778 -60.3486 95.7399 -93.9174 -75.4794 -76.1948 -42.2449 -2.95327 TIMING: 475240 CPU: 1515.8, 0.00310545/step Wall: 1515.8, 0.00310545/step, 0.0213586 hours remaining, 239.375000 MB of memory in use. ENERGY: 475240 3977.8872 20614.1369 14535.6367 225.8513 -202637.7253 2501.8183 112.7218 0.0000 51862.0107 -108807.6625 298.0517 -160669.6733 -108442.5167 299.0778 -106.5933 -81.8594 765426.2819 -38.8820 -39.1381 PRESSURE: 475280 205.92 -326.122 -355.963 -329.417 329.763 -97.8099 -323.06 27.4407 -246.202 GPRESSURE: 475280 225.34 -372.674 -301.533 -324.976 401.966 -45.8583 -205.691 -58.6058 -262.157 PRESSAVG: 475280 -74.5236 -100.168 -37.2988 -93.8737 113.754 -88.4883 -25.3307 14.4821 22.5233 GPRESSAVG: 475280 -79.2137 -98.0419 -19.8727 -89.1116 110.162 -93.4432 -24.6611 22.8482 30.8337 TIMING: 475280 CPU: 1515.93, 0.00310302/step Wall: 1515.93, 0.00310302/step, 0.0213074 hours remaining, 239.375000 MB of memory in use. ENERGY: 475280 3965.5679 20505.2245 14478.0738 244.7516 -203464.4195 3023.9004 106.8428 0.0000 52252.1727 -108887.8857 300.2940 -161140.0584 -108522.5346 298.9838 96.4939 121.7163 762959.1149 20.5847 20.5941 PRESSURE: 475320 143.987 33.7381 130.463 -4.82945 369.124 21.4387 163.115 103.94 313.391 GPRESSURE: 475320 254.952 -44.4569 158.5 -58.9828 375.379 -4.2354 -40.1328 103.091 264.398 PRESSAVG: 475320 -41.3383 -12.3181 -79.843 -36.979 84.5092 -28.5731 -30.0176 76.7984 5.29967 GPRESSAVG: 475320 -40.7037 -24.8085 -96.2627 -44.3935 86.037 -24.4787 -42.6367 63.7842 3.54689 TIMING: 475320 CPU: 1516.05, 0.00310538/step Wall: 1516.05, 0.00310539/step, 0.0212891 hours remaining, 239.375000 MB of memory in use. ENERGY: 475320 4037.6433 20398.0237 14472.1422 244.3793 -203601.7622 3193.4374 115.9371 0.0000 52269.7259 -108870.4733 300.3948 -161140.1991 -108508.7902 299.4752 275.5008 298.2432 762732.4537 16.1568 16.2934 PRESSURE: 475360 1.8806 46.5629 -56.7686 19.2504 173.166 -2.97885 -66.1842 -3.01048 -323.134 GPRESSURE: 475360 -24.6911 110.07 43.549 37.9946 263.533 -40.6457 -135.467 40.2341 -300.89 PRESSAVG: 475360 -59.6171 4.8521 -47.6539 -33.0988 35.1385 34.1899 -46.1382 67.6838 60.3679 GPRESSAVG: 475360 -60.3147 14.7311 -42.0116 -22.2959 37.1909 39.0397 -33.9312 72.0936 59.7558 TIMING: 475360 CPU: 1516.18, 0.00312421/step Wall: 1516.18, 0.00312421/step, 0.0213835 hours remaining, 239.375000 MB of memory in use. ENERGY: 475360 4035.1302 20651.7164 14523.3880 253.1831 -203316.3662 2982.3235 114.8598 0.0000 51984.3248 -108771.4405 298.7546 -160755.7653 -108407.5590 299.5340 -49.3624 -20.6828 763688.9671 11.9631 12.2107 PRESSURE: 475400 -449.428 -143.667 65.6211 -172.318 -62.5275 83.2996 -0.435281 55.5556 -329.33 GPRESSURE: 475400 -375.415 -192.241 12.8412 -107.245 -86.1511 68.8069 -22.8677 87.5629 -312.76 PRESSAVG: 475400 103.678 4.04081 41.233 -21.4292 15.5359 -14.7125 -1.95279 -21.2658 -57.9393 GPRESSAVG: 475400 103.372 -3.78919 47.7863 -23.3213 16.8753 -23.1098 -8.80111 -22.4461 -59.13 TIMING: 475400 CPU: 1516.3, 0.00309367/step Wall: 1516.3, 0.00309367/step, 0.0211401 hours remaining, 239.375000 MB of memory in use. ENERGY: 475400 4067.5786 20547.2021 14546.1376 246.5216 -202867.4448 2673.2908 113.7795 0.0000 51813.9011 -108859.0335 297.7752 -160672.9347 -108505.0378 299.3106 -280.4287 -258.1086 763379.4050 20.4250 20.3725 PRESSURE: 475440 -143.461 -39.4945 136.779 -22.2763 -185.968 -89.5478 11.3451 -81.2689 -36.0093 GPRESSURE: 475440 -102.213 -77.7795 154.853 55.6017 -163.674 -63.2894 25.0064 -157.966 -19.6447 PRESSAVG: 475440 5.92389 -32.8636 -19.2861 -42.9982 3.78107 -10.0844 -106.51 -24.3814 -70.4287 GPRESSAVG: 475440 9.99708 -32.0425 -23.7605 -42.6427 -2.4922 -6.1291 -102.379 -20.7437 -67.8632 TIMING: 475440 CPU: 1516.43, 0.00311786/step Wall: 1516.43, 0.00311786/step, 0.0212708 hours remaining, 239.375000 MB of memory in use. ENERGY: 475440 4075.8144 20470.2836 14611.6699 238.1403 -202635.4623 2638.5335 116.1144 0.0000 51638.5205 -108846.3857 296.7673 -160484.9062 -108491.2252 298.5553 -121.8126 -95.1775 762610.0028 -20.2413 -20.1195 PRESSURE: 475480 89.6088 34.9338 297.921 62.7172 182.304 66.8675 126.331 63.5876 288.776 GPRESSURE: 475480 169.632 60.9937 299.52 21.1778 253.185 117.684 121.108 74.6402 226.414 PRESSAVG: 475480 -31.2967 -91.0545 237.55 -61.9853 -117.968 36.0392 79.9081 53.0066 12.5336 GPRESSAVG: 475480 -35.9338 -88.7659 226.87 -73.0589 -116.385 25.7014 88.3907 47.5804 16.2979 TIMING: 475480 CPU: 1516.55, 0.00310723/step Wall: 1516.55, 0.00310723/step, 0.0211637 hours remaining, 239.375000 MB of memory in use. ENERGY: 475480 3936.4065 20585.5478 14544.2427 237.8016 -203067.7235 2831.8908 113.4899 0.0000 51847.1324 -108971.2118 297.9662 -160818.3442 -108618.7411 298.2181 186.8963 216.4101 761460.1808 -45.5769 -45.3402 PRESSURE: 475520 99.3635 -96.5897 279.848 -90.7915 -140.613 -142.291 151.007 -91.3268 -65.6315 GPRESSURE: 475520 137.409 -10.3528 452.309 -101.841 -76.0311 -110.909 175.675 -18.4221 -99.249 PRESSAVG: 475520 -27.7981 -79.3026 271.142 -57.5325 22.2796 -117.842 116.647 -100.386 9.80054 GPRESSAVG: 475520 -26.8286 -78.2918 279.805 -48.8944 23.6719 -109.041 107.115 -94.2095 8.1213 TIMING: 475520 CPU: 1516.67, 0.00309285/step Wall: 1516.67, 0.00309286/step, 0.0210314 hours remaining, 239.375000 MB of memory in use. ENERGY: 475520 3941.3296 20479.6457 14558.7150 243.5353 -202798.9254 2752.2793 110.7150 0.0000 51703.7103 -109008.9954 297.1419 -160712.7057 -108645.1541 298.3980 -35.6271 -12.6237 762907.3755 1.4273 1.6549 PRESSURE: 475560 -262.57 -85.2479 -182.884 -150.373 -242.523 18.101 -212.38 41.954 -92.8113 GPRESSURE: 475560 -236.505 -51.9078 -113.241 -275.555 -224.527 128.469 -377.053 90.0104 -59.1814 PRESSAVG: 475560 -5.60232 64.4758 59.1995 39.2188 -19.3125 -11.3636 -28.5164 27.5567 -38.2546 GPRESSAVG: 475560 -5.45653 67.2324 64.5857 38.5418 -18.9973 -20.7999 -34.6671 24.0795 -40.4302 TIMING: 475560 CPU: 1516.8, 0.00308451/step Wall: 1516.8, 0.00308451/step, 0.0209404 hours remaining, 239.375000 MB of memory in use. ENERGY: 475560 4067.4942 20455.8090 14487.9917 238.9346 -202702.2087 2493.8025 106.9358 0.0000 51881.5961 -108969.6448 298.1642 -160851.2410 -108610.0400 297.9313 -199.3016 -173.4045 763129.7567 -21.0565 -21.6280 PRESSURE: 475600 -174.577 220.254 41.0695 146.066 -178.69 54.6516 60.2258 64.5778 -102.13 GPRESSURE: 475600 -63.2594 152.644 -16.3889 128.675 -226.148 91.578 107.961 -111.485 -74.7288 PRESSAVG: 475600 -52.7821 -6.35814 6.35633 -79.7991 -63.3319 -79.6929 13.3442 -75.3905 27.684 GPRESSAVG: 475600 -48.4547 -5.09528 5.71213 -83.5215 -65.1301 -74.412 9.45863 -78.1229 24.2196 TIMING: 475600 CPU: 1516.92, 0.00308616/step Wall: 1516.92, 0.00308616/step, 0.0209173 hours remaining, 239.375000 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: 475600 4006.9331 20405.6451 14467.5010 238.6450 -202902.9053 2747.8380 111.7211 0.0000 51938.4106 -108986.2114 298.4908 -160924.6219 -108633.0131 298.6078 -151.7988 -121.3788 763227.6316 -29.4767 -29.7884 PRESSURE: 475640 -31.8379 -70.5077 29.1548 -123.381 0.231145 67.6459 58.8665 68.6147 304.233 GPRESSURE: 475640 -8.20803 -35.2207 48.4277 -26.0989 128.095 61.8022 4.78391 9.84101 229.738 PRESSAVG: 475640 -3.33446 23.0555 -40.6446 -35.661 32.0485 -12.7141 -22.3851 15.5066 4.88473 GPRESSAVG: 475640 -6.56787 21.649 -40.9885 -34.3545 30.7729 -4.94491 -16.5861 16.5718 8.63127 TIMING: 475640 CPU: 1517.04, 0.00309682/step Wall: 1517.04, 0.00309682/step, 0.0209551 hours remaining, 239.375000 MB of memory in use. ENERGY: 475640 3982.8788 20296.0394 14472.0080 238.5518 -202910.2177 2721.8003 118.3913 0.0000 52099.9680 -108980.5803 299.4192 -161080.5483 -108611.9378 298.7295 90.8756 116.5414 763403.5593 11.1996 10.9454 PRESSURE: 475680 6.54152 -262.276 142.996 -328.841 -541.493 31.6291 159.577 6.46006 -349.346 GPRESSURE: 475680 4.9862 -291.063 164.844 -277.604 -426.726 74.5176 229.412 138.006 -374.632 PRESSAVG: 475680 -39.4377 -48.4531 35.9776 -114.971 -23.2741 -7.60484 60.8537 -20.188 -100.023 GPRESSAVG: 475680 -40.027 -43.4706 33.8089 -117.691 -11.9826 -3.8373 61.3516 -24.6835 -108.977 TIMING: 475680 CPU: 1517.17, 0.00308861/step Wall: 1517.17, 0.0030886/step, 0.0208652 hours remaining, 239.375000 MB of memory in use. ENERGY: 475680 3934.5077 20293.2572 14546.1949 245.0252 -202817.5079 2738.3856 117.8598 0.0000 51963.8498 -108978.4278 298.6370 -160942.2776 -108615.5936 298.1695 -294.7658 -265.4572 763526.2470 -54.2448 -53.6623 PRESSURE: 475720 -86.727 241.86 -104.96 177.594 -263.551 210.66 -105.141 184.262 338.674 GPRESSURE: 475720 -53.8107 356.48 -115.035 124.234 -185.509 207.762 8.73042 62.971 305.539 PRESSAVG: 475720 97.4083 -38.7983 -6.50412 -100.12 22.3446 -9.16369 1.34811 -35.5327 101.935 GPRESSAVG: 475720 91.7936 -47.8605 -9.30074 -97.3612 19.0749 -17.7567 8.06771 -37.5134 109.745 TIMING: 475720 CPU: 1517.29, 0.00309028/step Wall: 1517.29, 0.00309028/step, 0.0208422 hours remaining, 239.375000 MB of memory in use. ENERGY: 475720 3984.3272 20442.7007 14535.9044 246.6635 -203036.7982 2807.6210 125.3176 0.0000 51843.1820 -109051.0819 297.9435 -160894.2638 -108690.2739 297.7431 -3.8681 22.0730 762375.2958 73.8959 73.5378 PRESSURE: 475760 171.158 -124.007 -22.3127 -148.45 -192.505 76.6987 6.61274 -0.427978 36.0416 GPRESSURE: 475760 245.096 -111.2 -18.9585 -228.717 -117.985 21.6665 -249.634 -51.3695 -38.6805 PRESSAVG: 475760 22.9793 -62.822 93.8898 -114.971 10.4519 -29.0641 108.31 -79.0432 -39.8739 GPRESSAVG: 475760 24.5458 -56.5044 95.4246 -111.396 13.8254 -26.468 92.9314 -71.3983 -42.9399 TIMING: 475760 CPU: 1517.42, 0.00308984/step Wall: 1517.42, 0.00308983/step, 0.0208049 hours remaining, 239.375000 MB of memory in use. ENERGY: 475760 3955.8886 20470.6608 14527.3733 237.5192 -202989.6058 2799.4536 122.2980 0.0000 51906.9002 -108969.5122 298.3097 -160876.4124 -108615.5304 297.6741 4.8979 29.4769 763004.1325 -2.1476 -1.5229 PRESSURE: 475800 187.989 -379.583 57.2966 -392.176 224.749 155.696 31.5669 94.0348 237.546 GPRESSURE: 475800 255.228 -421.815 12.4861 -366.387 244.733 186.143 -12.3501 125.854 242.815 PRESSAVG: 475800 -24.5775 -56.9209 -67.1656 -65.3076 67.9441 53.5133 -59.4933 -16.195 -12.8695 GPRESSAVG: 475800 -17.9444 -67.9956 -68.4508 -69.8273 56.606 54.5192 -45.6925 -19.482 -9.38497 TIMING: 475800 CPU: 1517.54, 0.00311261/step Wall: 1517.54, 0.00311262/step, 0.0209237 hours remaining, 239.375000 MB of memory in use. ENERGY: 475800 3917.3755 20443.8932 14526.1594 237.0335 -202920.2125 2850.0596 111.3017 0.0000 51835.9825 -108998.4072 297.9021 -160834.3897 -108637.5529 297.9352 216.7609 247.5916 763077.8694 10.1657 9.7589 PRESSURE: 475840 131.242 -59.0485 409.909 -58.2956 -73.266 -105.08 251.47 -89.6352 198.517 GPRESSURE: 475840 83.0398 -80.8256 366.575 -93.7303 6.22088 -10.4433 224.893 -118.871 249.732 PRESSAVG: 475840 21.3179 -48.3139 240.69 -57.1458 -87.0377 39.3243 141.389 7.43884 -2.27767 GPRESSAVG: 475840 23.2802 -48.4139 247.592 -52.4131 -85.1497 39.1675 137.39 14.3913 -3.15425 TIMING: 475840 CPU: 1517.66, 0.00311674/step Wall: 1517.66, 0.00311675/step, 0.0209168 hours remaining, 239.375000 MB of memory in use. ENERGY: 475840 3939.5589 20389.0740 14529.6804 255.7367 -203347.0227 3112.0788 112.5867 0.0000 52071.5557 -108936.7515 299.2559 -161008.3072 -108571.1860 298.2919 85.4975 112.9974 762902.5991 -22.6658 -21.6746 PRESSURE: 475880 -426.909 -4.32864 87.2708 5.60419 318.754 -80.5745 -57.0598 -52.3893 143.938 GPRESSURE: 475880 -306.787 -83.6733 41.1097 63.6001 336.784 -124.493 -48.3637 -80.5818 94.0628 PRESSAVG: 475880 -75.9835 -16.4132 182.26 -8.85652 51.1653 9.29379 21.7896 42.0351 19.5237 GPRESSAVG: 475880 -80.3832 -9.59603 174.606 -6.3483 58.9354 7.68554 18.8988 39.4669 14.8835 TIMING: 475880 CPU: 1517.79, 0.00312207/step Wall: 1517.79, 0.00312207/step, 0.0209178 hours remaining, 239.375000 MB of memory in use. ENERGY: 475880 3921.8356 20468.7959 14485.0932 226.9354 -203014.0104 2925.7964 108.1564 0.0000 52007.1420 -108870.2553 298.8858 -160877.3974 -108507.7191 298.9187 11.9278 41.3530 764339.4266 -1.7648 -2.1881 PRESSURE: 475920 276.2 82.4568 206.73 104.329 21.7538 -95.4138 50.1728 -95.1947 89.2768 GPRESSURE: 475920 275.101 -5.76903 261.238 44.393 84.0213 -99.2405 -46.3651 -123.37 122.826 PRESSAVG: 475920 -59.1742 -32.3251 29.3191 -16.7621 15.8852 -34.4361 -118.856 -22.9516 49.2429 GPRESSAVG: 475920 -58.6721 -31.8316 33.6953 -20.1685 11.221 -42.9169 -106.34 -22.569 52.4295 TIMING: 475920 CPU: 1517.91, 0.00311608/step Wall: 1517.91, 0.00311608/step, 0.0208431 hours remaining, 239.375000 MB of memory in use. ENERGY: 475920 4002.8349 20529.3720 14567.9116 234.8023 -203119.2773 2903.1979 119.3689 0.0000 51876.9025 -108884.8872 298.1373 -160761.7897 -108527.8329 298.6381 129.0768 160.6493 764068.9813 1.9846 1.6594 PRESSURE: 475960 -481.689 -208.607 -279.179 -142.839 157.367 -56.402 -342.908 -142.047 -73.3602 GPRESSURE: 475960 -405.18 -73.6138 -188.574 -122.584 208.937 -18.671 -291.246 -119.665 -121.008 PRESSAVG: 475960 -62.6888 -83.1056 44.0548 -35.6897 22.8006 102.29 -72.2237 60.3801 -10.0031 GPRESSAVG: 475960 -61.1338 -86.7764 48.2238 -31.8099 23.6421 107.986 -91.6119 63.1233 -12.3192 TIMING: 475960 CPU: 1518.04, 0.00309087/step Wall: 1518.04, 0.00309087/step, 0.0206401 hours remaining, 239.375000 MB of memory in use. ENERGY: 475960 3905.9905 20432.3967 14485.3340 227.2271 -203320.7746 3012.5539 118.3791 0.0000 52284.5298 -108854.3633 300.4799 -161138.8932 -108489.8536 298.5750 -132.5607 -105.7502 764538.2518 -16.6304 -16.6036 PRESSURE: 476000 57.1755 -146.957 287.862 -78.585 -372.376 145.994 281.911 50.8669 -215.523 GPRESSURE: 476000 20.0332 -220.053 319.796 -211.062 -281.549 225.544 322.84 137.973 -185.75 PRESSAVG: 476000 -101.537 -108.488 27.1477 -44.9299 28.9004 182.483 1.00793 89.1553 18.0406 GPRESSAVG: 476000 -101.851 -104.667 24.4818 -54.0647 29.5276 179.43 13.0676 87.9056 19.9023 TIMING: 476000 CPU: 1518.17, 0.00318465/step Wall: 1518.17, 0.00318466/step, 0.021231 hours remaining, 239.375000 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: 476000 3993.0790 20575.3515 14465.7578 256.8195 -202990.5727 2992.6289 114.3985 0.0000 51778.9779 -108813.5596 297.5745 -160592.5375 -108456.2649 298.8602 -176.9078 -149.0887 764801.4827 -18.1988 -17.4739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 476000 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: 476040 18.6655 -462.848 -19.7832 -421.207 32.2783 -126.227 -34.427 -198.743 215.975 GPRESSURE: 476040 96.6628 -440.872 -77.2087 -348.656 69.2118 -268.592 -86.114 -199.527 183.577 PRESSAVG: 476040 -2.46912 -141.372 42.9756 -78.6754 -7.60689 51.0934 34.1425 -35.5935 31.1864 GPRESSAVG: 476040 -4.36252 -137.028 55.3456 -72.1896 -10.3529 54.6245 26.6065 -48.3201 34.0133 TIMING: 476040 CPU: 1518.4, 0.00581569/step Wall: 1518.4, 0.00581569/step, 0.0387066 hours remaining, 239.375000 MB of memory in use. ENERGY: 476040 4058.1941 20368.5194 14461.3631 244.3283 -202953.6603 2978.7961 110.4265 0.0000 51894.4788 -108837.5538 298.2383 -160732.0326 -108477.9853 299.1333 88.9729 116.4838 763828.6304 7.0368 6.4326 PRESSURE: 476080 364.559 -8.72456 -104.931 -13.6069 516.955 -81.89 -45.9294 -63.8573 88.2293 GPRESSURE: 476080 348.241 28.3296 12.6232 -143.465 585.626 -85.0127 -82.2626 -42.7059 135.875 PRESSAVG: 476080 -117.068 -77.4653 -44.2064 -63.6688 49.3579 -35.3976 -22.4002 -59.5047 -56.9088 GPRESSAVG: 476080 -117.535 -85.6213 -61.4908 -63.137 46.5367 -39.6505 -14.6623 -39.2367 -54.1139 TIMING: 476080 CPU: 1518.52, 0.00312717/step Wall: 1518.52, 0.00312717/step, 0.0207783 hours remaining, 239.375000 MB of memory in use. ENERGY: 476080 4002.2765 20414.4420 14529.0623 257.8753 -203417.5895 3289.2830 110.3880 0.0000 51995.9234 -108818.3390 298.8213 -160814.2624 -108457.2428 298.9190 323.2476 356.5806 762867.6953 -41.5396 -41.7041 PRESSURE: 476120 -262.089 -9.74894 89.6005 -32.7165 -12.3563 -250.452 130.847 -168.402 -114.541 GPRESSURE: 476120 -138.674 -15.7217 38.4159 24.6339 -24.833 -184.141 296.583 -210.811 -149.528 PRESSAVG: 476120 -29.6531 -118.957 7.82428 -127.853 122.049 -107.957 72.2764 -62.723 -63.5044 GPRESSAVG: 476120 -34.492 -118.402 20.0455 -128.774 126.416 -94.6245 72.3691 -75.6004 -63.6232 TIMING: 476120 CPU: 1518.65, 0.00314203/step Wall: 1518.65, 0.00314203/step, 0.0208421 hours remaining, 239.375000 MB of memory in use. ENERGY: 476120 4054.5633 20560.9725 14489.6333 256.2710 -202978.0095 2736.1503 114.8698 0.0000 51986.0144 -108779.5349 298.7643 -160765.5493 -108410.3230 299.2291 -129.6621 -104.3450 763415.2262 9.6307 9.4336 PRESSURE: 476160 -20.8011 252.642 220.151 214.925 -69.8847 -113.727 157.131 36.3418 19.0222 GPRESSURE: 476160 35.0918 221.209 215.92 168.223 -88.3233 -9.08632 64.4654 32.0535 63.2454 PRESSAVG: 476160 20.1799 65.2423 48.1907 27.2232 -63.6869 -54.1044 31.9549 72.4479 -10.6468 GPRESSAVG: 476160 25.8267 68.2022 48.168 30.7165 -69.8113 -55.8954 19.7304 71.2362 -8.97136 TIMING: 476160 CPU: 1518.77, 0.00312141/step Wall: 1518.77, 0.00312141/step, 0.0206707 hours remaining, 239.375000 MB of memory in use. ENERGY: 476160 4027.2155 20411.9047 14545.2208 268.8072 -202862.2212 2770.9968 110.8330 0.0000 51976.0746 -108751.1685 298.7072 -160727.2432 -108392.0725 298.9997 -23.8879 3.3380 763189.6643 -18.0513 -17.6520 PRESSURE: 476200 -608.087 52.478 -107.569 27.5294 -145.445 249.589 -172.883 342.58 -246.054 GPRESSURE: 476200 -501.178 24.0713 -151.067 104.257 -186.271 186.179 -134.887 206.881 -242.058 PRESSAVG: 476200 36.8143 99.9349 124.813 65.5928 13.0933 -125.447 60.0342 6.02792 -10.41 GPRESSAVG: 476200 37.9357 91.0383 116.763 62.4971 19.1542 -124.82 73.0475 1.29504 -18.5367 TIMING: 476200 CPU: 1518.9, 0.00309872/step Wall: 1518.9, 0.00309872/step, 0.020486 hours remaining, 239.375000 MB of memory in use. ENERGY: 476200 3953.8829 20381.7632 14471.4083 248.3788 -202229.2691 2428.1821 118.6504 0.0000 52001.2821 -108625.7212 298.8521 -160627.0033 -108263.3090 298.4697 -333.1958 -309.8359 765658.7178 13.1658 12.8511 PRESSURE: 476240 -33.5139 76.7337 -24.8469 74.1403 182.756 -348.255 -103.679 -311.78 -301.553 GPRESSURE: 476240 -31.8616 155.28 -112.155 70.5122 185.148 -232.244 -80.4244 -325.676 -224.236 PRESSAVG: 476240 -83.7947 21.0018 -99.4771 14.9513 -52.8016 -79.2757 -183.387 -34.4717 6.35572 GPRESSAVG: 476240 -87.5242 42.8688 -103.136 6.07332 -53.1741 -77.9053 -186.566 -25.2718 9.25619 TIMING: 476240 CPU: 1519.02, 0.00308255/step Wall: 1519.02, 0.00308255/step, 0.0203448 hours remaining, 239.375000 MB of memory in use. ENERGY: 476240 4026.7519 20507.9469 14501.1198 260.2758 -202876.8959 2982.9616 115.3309 0.0000 51935.3966 -108547.1123 298.4734 -160482.5089 -108186.0845 299.1710 -50.7705 -23.6502 764212.8048 -43.4135 -43.8140 PRESSURE: 476280 267.483 44.6691 246.646 41.959 154.945 128.819 265.119 120.523 -64.7909 GPRESSURE: 476280 337.692 -15.7034 93.5934 9.19806 218.412 130.567 332.95 31.747 -116.038 PRESSAVG: 476280 -18.541 -7.89597 68.1586 -14.9884 17.8235 -71.5925 37.9032 -60.9436 53.0438 GPRESSAVG: 476280 -17.5165 -17.8632 70.7234 -12.3814 17.2896 -66.4457 46.4767 -68.4654 55.1323 TIMING: 476280 CPU: 1519.15, 0.00311367/step Wall: 1519.15, 0.00311367/step, 0.0205157 hours remaining, 239.375000 MB of memory in use. ENERGY: 476280 4073.9244 20363.4678 14428.7602 255.4581 -203286.0411 3208.9833 105.0453 0.0000 52296.4849 -108553.9172 300.5486 -160850.4020 -108177.8550 299.8588 119.2122 146.6885 763730.1126 17.4421 18.3018 LDB: ============= START OF LOAD BALANCING ============== 1532.34 LDB: ============== END OF LOAD BALANCING =============== 1532.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1532.34 PRESSURE: 476320 71.9728 -224.579 -6.77403 -177.525 -74.1948 228.91 -8.36772 184.59 -125.103 GPRESSURE: 476320 139.518 -170.792 6.6557 -115.983 -89.1119 314.978 68.792 133.132 -104.302 PRESSAVG: 476320 1.52113 -15.5412 36.5935 12.1034 23.0249 44.7404 52.9557 28.398 3.19642 GPRESSAVG: 476320 6.67296 -15.7445 30.1456 23.4381 16.5987 43.4393 47.749 31.3822 3.88542 TIMING: 476320 CPU: 1519.27, 0.00314549/step Wall: 1519.27, 0.00314549/step, 0.0206904 hours remaining, 236.777344 MB of memory in use. ENERGY: 476320 3979.2649 20534.1053 14446.3223 250.2980 -203077.7601 3068.4631 123.2009 0.0000 52100.3050 -108575.8006 299.4212 -160676.1055 -108214.5624 300.3997 -42.4415 -17.9653 765568.5326 9.2475 9.0523 PRESSURE: 476360 283.195 64.4525 -1.29044 107.756 435.732 -24.4759 -26.3383 -55.2485 26.8639 GPRESSURE: 476360 226.828 66.9331 -82.7385 -16.7523 450.413 66.6009 19.8726 15.584 154.583 PRESSAVG: 476360 -60.7508 10.4619 -40.1777 57.334 -79.0733 55.9389 -46.1897 10.3265 44.5383 GPRESSAVG: 476360 -68.0971 5.84292 -37.4917 45.7084 -72.0589 43.2389 -44.5083 17.9041 46.3727 TIMING: 476360 CPU: 1519.39, 0.00309923/step Wall: 1519.39, 0.00309923/step, 0.0203516 hours remaining, 236.777344 MB of memory in use. ENERGY: 476360 3977.3839 20579.0185 14479.2773 247.8641 -203019.1393 2993.3044 119.7876 0.0000 52014.6869 -108607.8166 298.9291 -160622.5035 -108250.4770 299.4562 248.5971 277.2748 765008.4626 -31.7619 -31.2611 LDB: ============= START OF LOAD BALANCING ============== 1532.65 LDB: Largest compute 6994 load 0.029754 is 15.2% of average load 0.196256 LDB: Average compute 0.004364 is 2.2% of average load 0.196256 LDB: TIME 1532.66 LOAD: AVG 0.196256 MAX 0.218236 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.777 MB LDB: TIME 1532.66 LOAD: AVG 0.196256 MAX 0.218236 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.777 MB LDB: TIME 1532.66 LOAD: AVG 0.196256 MAX 0.218236 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.777 MB LDB: ============== END OF LOAD BALANCING =============== 1532.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1532.66 PRESSURE: 476400 429.324 -114.739 44.4804 -123.084 -187.787 -183.359 -36.2581 -213.218 250.649 GPRESSURE: 476400 394.294 -111.531 54.3513 -133.897 -52.34 -176.64 -50.1685 -91.4634 231.196 PRESSAVG: 476400 -40.7188 3.63014 -19.8181 17.8279 -9.46128 -59.5935 -62.7488 -92.0954 37.8885 GPRESSAVG: 476400 -34.2216 8.98352 -22.0698 25.9911 -5.68081 -63.4848 -63.7826 -90.2162 25.6313 TIMING: 476400 CPU: 1519.53, 0.00338694/step Wall: 1519.53, 0.00338694/step, 0.0222033 hours remaining, 238.316406 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: 476400 4017.3245 20471.0564 14445.2467 242.9391 -203035.3157 2985.5358 115.8423 0.0000 52150.9563 -108606.4145 299.7123 -160757.3708 -108253.2383 299.2904 164.0620 191.0500 765524.4239 -4.0972 -4.7570 PRESSURE: 476440 -106.773 -92.3951 -24.9962 -160.934 -197.926 -52.9437 -88.9486 -50.2238 62.1729 GPRESSURE: 476440 3.74569 -46.9266 -40.7659 -223.834 -161.139 8.32851 -107.489 -146.943 1.64528 PRESSAVG: 476440 -4.27578 38.8327 50.0479 -0.514145 -33.656 45.385 -48.1279 35.5242 -101.657 GPRESSAVG: 476440 -5.25978 30.0156 57.1793 4.07083 -34.7486 44.804 -49.0401 28.4985 -98.0717 TIMING: 476440 CPU: 1519.65, 0.00308518/step Wall: 1519.65, 0.00308518/step, 0.0201908 hours remaining, 238.515625 MB of memory in use. ENERGY: 476440 3987.7127 20503.7520 14475.8292 234.2233 -202954.1346 2880.9227 111.8139 0.0000 52013.9983 -108745.8825 298.9252 -160759.8808 -108374.4764 299.1488 -80.8420 -51.9160 765650.7919 -46.5296 -46.0267 PRESSURE: 476480 -269.766 -179.303 -8.03129 -215.73 -175.729 260.776 -67.408 253.514 -277.425 GPRESSURE: 476480 -208.114 -170.519 -27.2984 -89.4879 -179.208 262.728 -131.632 130.059 -287.623 PRESSAVG: 476480 -54.3233 25.5211 75.6861 -30.134 78.2231 -85.3648 31.3782 -80.5824 -4.38228 GPRESSAVG: 476480 -58.1806 24.5096 74.6954 -25.4421 73.9708 -79.1695 19.1285 -79.4207 2.26739 TIMING: 476480 CPU: 1519.78, 0.00308547/step Wall: 1519.78, 0.00308547/step, 0.0201584 hours remaining, 238.515625 MB of memory in use. ENERGY: 476480 4017.2349 20495.1951 14410.4555 273.0578 -203087.9583 2878.2083 109.7798 0.0000 52229.8264 -108674.2004 300.1655 -160904.0268 -108324.0405 299.4298 -240.9735 -224.9818 765180.7952 6.5059 6.0192 PRESSURE: 476520 -394.255 147.531 97.0002 129.912 -452.708 -70.175 -2.93046 -147.369 -178.864 GPRESSURE: 476520 -386.361 115.473 157.548 40.0835 -416.252 -15.7971 -54.374 -128.331 -129.937 PRESSAVG: 476520 -66.108 76.8237 75.7916 50.6278 -30.2962 87.4763 0.101698 49.4694 22.7078 GPRESSAVG: 476520 -63.2526 83.8592 69.5473 39.9398 -27.5868 82.947 12.2435 49.5198 18.9599 TIMING: 476520 CPU: 1519.9, 0.00310747/step Wall: 1519.9, 0.00310747/step, 0.0202676 hours remaining, 238.515625 MB of memory in use. ENERGY: 476520 4013.3981 20534.6980 14473.2620 251.0018 -203025.4000 2838.9336 116.2423 0.0000 52109.2207 -108688.6435 299.4724 -160797.8642 -108321.6096 299.7916 -341.9421 -310.8499 763605.9963 -24.5655 -23.9599 PRESSURE: 476560 -194.795 -121.525 310.188 -95.9714 -120.484 190.871 166.566 111.81 -573.853 GPRESSURE: 476560 -126.106 -86.2997 290.033 64.2204 -130.602 156.426 202.97 -0.144109 -570.131 PRESSAVG: 476560 106.767 55.4043 127.435 57.237 -1.78631 4.91513 -0.546019 -81.0856 -86.523 GPRESSAVG: 476560 104.447 50.8245 131.098 59.1435 -5.35027 13.5402 1.65151 -81.4226 -81.129 TIMING: 476560 CPU: 1520.03, 0.00311607/step Wall: 1520.03, 0.00311606/step, 0.020289 hours remaining, 238.515625 MB of memory in use. ENERGY: 476560 4031.8525 20771.3256 14422.7378 257.9752 -202735.9905 2855.0163 111.6281 0.0000 51792.7086 -108492.7464 297.6534 -160285.4551 -108141.3943 298.9925 -296.3771 -275.6130 763700.0253 6.1525 5.9892 PRESSURE: 476600 81.1652 -201.251 -118.062 -117.636 -366.526 125.449 -258.41 43.5839 -87.8653 GPRESSURE: 476600 2.70863 -190.76 -126.268 -42.5819 -297.801 130.93 -320.215 -48.3369 14.0549 PRESSAVG: 476600 24.1604 -37.5117 166.758 20.4616 64.3128 41.1061 29.9973 -34.8512 40.9521 GPRESSAVG: 476600 19.8016 -37.6964 168.183 25.7863 69.9702 35.79 22.0804 -34.2291 39.6523 TIMING: 476600 CPU: 1520.15, 0.00312453/step Wall: 1520.15, 0.00312453/step, 0.0203095 hours remaining, 238.515625 MB of memory in use. ENERGY: 476600 4002.0968 20575.0158 14504.7152 242.3908 -202818.6823 2619.1299 123.3692 0.0000 52256.7500 -108495.2146 300.3203 -160751.9646 -108129.2733 299.7154 -124.4088 -93.6793 763013.7997 43.1418 43.1414 PRESSURE: 476640 67.2572 99.0734 302.983 194.235 125.423 -194.741 178.901 -202.17 118.814 GPRESSURE: 476640 45.1281 202.264 307.385 126.896 169.348 -122.798 185.828 -129.696 166.614 PRESSAVG: 476640 10.6149 -117.381 48.6486 -20.437 81.6204 100.978 -96.2938 49.9787 -42.462 GPRESSAVG: 476640 10.8448 -106.435 44.2818 -27.3139 85.4218 100.154 -91.9383 47.9515 -45.9404 TIMING: 476640 CPU: 1520.28, 0.00312799/step Wall: 1520.28, 0.00312798/step, 0.0202971 hours remaining, 238.515625 MB of memory in use. ENERGY: 476640 3879.3651 20692.9707 14500.1566 253.5379 -202960.9031 2978.3017 111.3296 0.0000 52002.8013 -108542.4403 298.8608 -160545.2416 -108181.6870 299.4889 103.8314 127.0300 763634.5244 16.5911 16.7754 PRESSURE: 476680 207.353 -213.506 -165.193 -168.527 14.8546 122.491 -190.874 161.91 541.27 GPRESSURE: 476680 208.794 -200.645 -128.822 -129.69 107.653 48.6691 -102.628 159.773 534.252 PRESSAVG: 476680 21.5235 -37.492 62.8234 29.3594 -147.348 -78.1008 -8.23764 -54.9906 58.0928 GPRESSAVG: 476680 29.3173 -49.9037 66.543 30.251 -157.635 -76.3507 -0.972603 -50.0728 59.6735 TIMING: 476680 CPU: 1520.4, 0.00308743/step Wall: 1520.4, 0.00308743/step, 0.0199997 hours remaining, 238.515625 MB of memory in use. ENERGY: 476680 3953.5836 20604.3018 14542.9126 224.4178 -202745.4984 2774.3934 107.1995 0.0000 52005.7738 -108532.9159 298.8779 -160538.6896 -108171.7414 298.7948 254.4926 283.5664 763263.0863 -22.5771 -22.8813 PRESSURE: 476720 -12.5728 -111.774 -60.2817 -101.607 -252.383 -214.268 -69.8597 -149.773 -239.455 GPRESSURE: 476720 125.635 -151.842 -82.0274 55.5206 -330.831 -186.055 34.8482 -157.496 -224.678 PRESSAVG: 476720 114.078 -67.5827 -13.8416 -39.2015 -95.5252 -5.85931 -19.8503 41.1303 -82.2826 GPRESSAVG: 476720 112.128 -63.1756 -4.33618 -34.5516 -96.2263 -2.40866 -22.0348 38.1526 -80.0916 TIMING: 476720 CPU: 1520.52, 0.00311015/step Wall: 1520.52, 0.00311015/step, 0.0201123 hours remaining, 238.515625 MB of memory in use. ENERGY: 476720 4000.9145 20635.2343 14510.1601 254.2757 -202642.3193 2594.4724 97.9372 0.0000 52086.0435 -108463.2815 299.3392 -160549.3251 -108105.6808 299.3519 -168.1368 -143.2914 762628.6853 -21.2433 -21.3966 PRESSURE: 476760 -36.4447 27.3209 73.5987 37.362 -286.87 -56.2894 8.00422 -27.8731 152.955 GPRESSURE: 476760 -12.6428 65.4266 86.0744 131.822 -208.648 117.983 -153.269 -108.034 125.254 PRESSAVG: 476760 85.9766 28.2995 44.7602 34.2938 -91.3881 -64.3655 10.3095 -22.2318 -11.4491 GPRESSAVG: 476760 85.5912 28.7882 32.7519 35.434 -86.8088 -58.8016 -1.2644 -21.638 -15.5961 TIMING: 476760 CPU: 1520.65, 0.00311987/step Wall: 1520.65, 0.00311987/step, 0.0201405 hours remaining, 238.515625 MB of memory in use. ENERGY: 476760 3965.8453 20595.6116 14560.5004 250.8895 -202761.2051 2867.3389 116.2917 0.0000 52002.9654 -108401.7623 298.8618 -160404.7277 -108033.9108 299.1511 -56.7865 -32.0123 763671.3798 -5.6202 -5.6046 PRESSURE: 476800 -217.894 -160.787 -116.93 -173.863 -106.098 -37.8067 -175.221 -25.2735 -289.47 GPRESSURE: 476800 -85.5903 -124.656 -87.6681 -227.541 -119.79 -95.3227 6.84882 38.6859 -305.772 PRESSAVG: 476800 19.6469 -52.672 63.0155 -53.79 -8.44265 109.7 -4.76245 132.402 50.3256 GPRESSAVG: 476800 21.4207 -60.2708 58.1377 -57.7295 -13.5608 100.395 6.02969 132.835 54.389 TIMING: 476800 CPU: 1520.77, 0.00314059/step Wall: 1520.77, 0.00314059/step, 0.0202394 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 476800 4045.2151 20505.1828 14540.1965 243.5233 -203099.0539 2839.1907 118.6385 0.0000 52488.1017 -108319.0053 301.6498 -160807.1070 -107953.1909 300.2910 -204.4875 -170.3843 762497.8045 20.5100 20.7497 PRESSURE: 476840 34.6009 308.723 -19.0402 295.081 24.5632 196.032 -52.7678 109.081 353.489 GPRESSURE: 476840 4.63241 310.852 29.1479 237.355 93.874 148.567 -82.0276 18.2777 370.715 PRESSAVG: 476840 118.982 -48.1476 21.9157 -63.783 10.2416 120.112 -36.2932 91.4407 23.3353 GPRESSAVG: 476840 117.637 -50.3511 31.0031 -56.0103 18.0255 118.917 -49.1716 96.5488 16.0123 TIMING: 476840 CPU: 1520.9, 0.00312371/step Wall: 1520.9, 0.0031237/step, 0.0200958 hours remaining, 238.515625 MB of memory in use. ENERGY: 476840 4065.2206 20541.1884 14456.5376 255.1914 -203182.7986 3054.3924 105.6197 0.0000 52449.3623 -108255.2862 301.4272 -160704.6485 -107881.4282 300.9096 137.5512 156.4072 763033.3773 50.8529 50.5583 PRESSURE: 476880 -0.95686 -223.078 -132.221 -229.776 -217.261 128.123 -109.71 -6.89706 324.694 GPRESSURE: 476880 12.6361 -176.388 -166.309 -130.099 -131.024 142.342 -138.502 102.8 322.566 PRESSAVG: 476880 -42.2271 -43.4026 -54.7145 -53.9255 54.0387 140.804 -54.0554 25.2291 -7.97212 GPRESSAVG: 476880 -46.9097 -33.6753 -55.8837 -63.886 50.5771 137.787 -43.0377 27.3694 0.0266244 TIMING: 476880 CPU: 1521.02, 0.00312442/step Wall: 1521.02, 0.00312442/step, 0.0200657 hours remaining, 238.515625 MB of memory in use. ENERGY: 476880 3982.1995 20618.3552 14481.8221 240.2038 -202814.0649 2832.5848 108.0606 0.0000 52318.4049 -108232.4341 300.6746 -160550.8390 -107882.5063 300.6845 35.4919 68.0591 764135.5082 1.2798 1.2313 PRESSURE: 476920 168.71 127.846 -104.757 102.114 -212.06 128.145 -77.7389 69.1862 203.441 GPRESSURE: 476920 154.653 164.416 -160.573 99.483 -187.166 33.4471 49.6016 -54.2778 254.739 PRESSAVG: 476920 138.969 30.0434 -32.1079 7.81779 -68.4974 69.6577 -12.4509 -35.9802 -17.1949 GPRESSAVG: 476920 147.16 25.7024 -26.5669 8.99096 -70.8779 70.5707 -23.5781 -38.2189 -20.7437 TIMING: 476920 CPU: 1521.15, 0.0030969/step Wall: 1521.15, 0.0030969/step, 0.0198546 hours remaining, 238.515625 MB of memory in use. ENERGY: 476920 3981.3746 20701.5008 14545.8567 252.2229 -202720.8154 2774.0480 107.7404 0.0000 52141.1566 -108216.9155 299.6559 -160358.0721 -107861.0552 300.3573 53.3638 74.0754 764772.4145 17.7588 18.5128 PRESSURE: 476960 -178.446 -119.816 245.933 -139.775 117.248 -20.7645 273.37 23.6109 -65.3619 GPRESSURE: 476960 -105.592 -230.472 286.378 -123.007 181.785 13.6061 273.97 -222.501 -117.817 PRESSAVG: 476960 -50.5629 -75.0639 -93.6151 -95.6408 11.5325 -25.5632 -61.8995 -34.6605 -8.55451 GPRESSAVG: 476960 -57.1752 -78.6636 -105.992 -90.8955 17.454 -26.5822 -49.0785 -37.2935 -8.78063 TIMING: 476960 CPU: 1521.27, 0.00311915/step Wall: 1521.27, 0.00311915/step, 0.0199626 hours remaining, 238.515625 MB of memory in use. ENERGY: 476960 4030.8239 20506.2577 14484.9892 245.8641 -202801.3659 2971.8972 112.1860 0.0000 52225.5100 -108223.8377 300.1407 -160449.3477 -107857.1346 300.1398 -42.1867 -13.8750 765683.2960 -15.8617 -16.1673 PRESSURE: 477000 22.9121 -35.3885 -351.823 -6.15522 62.2293 -106.657 -333.471 -54.949 -126.504 GPRESSURE: 477000 42.9994 27.599 -310.884 37.5913 74.2967 -96.0824 -328.395 104.907 -81.3858 PRESSAVG: 477000 -104.35 -63.6688 12.8684 -62.4702 110.605 -78.7347 45.9461 -15.0414 -31.2855 GPRESSAVG: 477000 -100.255 -49.1755 31.091 -67.0969 102.195 -78.3982 39.6314 -7.6878 -25.2454 TIMING: 477000 CPU: 1521.4, 0.003161/step Wall: 1521.4, 0.003161/step, 0.0201952 hours remaining, 238.515625 MB of memory in use. ENERGY: 477000 4043.7314 20704.7443 14484.0292 260.0247 -202785.5284 2902.2310 107.5260 0.0000 51899.3090 -108383.9327 298.2660 -160283.2417 -108021.5901 299.3094 -13.7876 11.9701 766239.2684 -8.3436 -7.7685 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 -162.332 54.5951 -17.8645 96.6159 -22.8556 -141.999 -14.4098 -142.441 -49.5937 GPRESSURE: 477040 -130.877 166.157 59.5167 26.7145 74.7691 -77.2145 -122.331 -158.181 -113.045 PRESSAVG: 477040 -22.7445 -84.5832 5.01375 -40.6583 -20.6607 -103.056 10.3807 -79.5864 65.0929 GPRESSAVG: 477040 -29.395 -92.9163 -10.9401 -35.098 -12.7073 -100.46 19.7747 -84.3162 61.1852 TIMING: 477040 CPU: 1521.58, 0.0045741/step Wall: 1521.58, 0.00457411/step, 0.0291726 hours remaining, 238.515625 MB of memory in use. ENERGY: 477040 4071.1052 20598.2746 14446.7961 240.9493 -203264.4543 3160.3007 118.9234 0.0000 52259.0320 -108369.0731 300.3334 -160628.1051 -108003.3434 299.6055 -78.2603 -56.3843 765526.5282 7.2293 6.3610 PRESSURE: 477080 -361.552 -16.3363 32.1796 -46.6814 186.707 8.11795 -9.82276 20.0724 -138.238 GPRESSURE: 477080 -261.799 54.2909 -0.649626 -44.318 109.592 56.651 -63.2316 -44.0857 -69.7168 PRESSAVG: 477080 -90.4034 -47.3638 -25.42 -36.1209 25.956 -1.23272 -44.9255 -7.21354 -53.8254 GPRESSAVG: 477080 -84.0641 -42.6303 -14.4821 -37.7271 22.3413 -4.38401 -60.8484 -0.0409984 -53.7441 TIMING: 477080 CPU: 1521.71, 0.00312089/step Wall: 1521.71, 0.00312089/step, 0.0198697 hours remaining, 238.515625 MB of memory in use. ENERGY: 477080 4007.2796 20414.1937 14519.2373 235.6828 -202670.6061 2872.2240 114.6022 0.0000 52169.0681 -108338.3185 299.8164 -160507.3866 -107964.2000 299.4316 -104.3609 -73.9745 766263.2563 -39.4243 -38.4890 PRESSURE: 477120 405.369 -24.9595 154.057 -81.3939 -363.645 -121.869 98.3595 -57.0485 -148.778 GPRESSURE: 477120 364.22 -41.265 172.1 -89.2958 -221.74 -152.372 113.637 -31.1925 -160.602 PRESSAVG: 477120 17.1355 -16.9712 44.5893 -62.6769 51.5554 -25.2432 -8.00101 16.9987 70.6656 GPRESSAVG: 477120 15.6283 -22.3209 41.2 -67.3046 55.5056 -21.2538 0.0760386 12.6699 67.9551 TIMING: 477120 CPU: 1521.83, 0.00309992/step Wall: 1521.83, 0.00309992/step, 0.0197017 hours remaining, 238.515625 MB of memory in use. ENERGY: 477120 3933.6026 20652.8650 14493.4613 245.4129 -203230.7810 3046.1196 113.9671 0.0000 52321.5063 -108423.8462 300.6924 -160745.3525 -108058.6149 299.7381 -35.6847 -6.0405 764662.2236 46.4522 46.3630 PRESSURE: 477160 4.61049 31.367 -96.4091 -49.5089 -19.3807 111.28 -102.088 85.622 123.969 GPRESSURE: 477160 112.626 71.0287 -94.715 1.40167 -65.5889 101.739 -39.4818 110.071 152.799 PRESSAVG: 477160 -72.2767 -37.8192 34.0498 -109.199 129.311 5.63152 0.75731 30.6235 -45.7259 GPRESSAVG: 477160 -72.7789 -34.5387 28.0552 -105.716 127.815 8.05573 2.35167 26.8603 -43.6332 TIMING: 477160 CPU: 1521.96, 0.00309779/step Wall: 1521.96, 0.00309778/step, 0.0196537 hours remaining, 238.515625 MB of memory in use. ENERGY: 477160 3963.0178 20602.4497 14496.9749 250.3130 -203289.5925 3127.7160 104.8839 0.0000 52289.7332 -108454.5040 300.5098 -160744.2372 -108093.6139 300.3960 36.3997 66.6122 764811.1299 3.7694 3.8010 PRESSURE: 477200 172.709 -149.781 48.3257 -225.226 134.24 -229.643 56.1964 -340.701 267.661 GPRESSURE: 477200 133.157 -115.603 109.297 -345.136 256.911 -167.73 -26.4929 -279.554 277.736 PRESSAVG: 477200 27.654 -38.245 17.8715 -118.441 -25.5089 -11.919 16.5387 -85.4324 96.3411 GPRESSAVG: 477200 28.5322 -40.4314 20.5032 -119.044 -27.861 -9.22638 17.6373 -87.5609 96.878 TIMING: 477200 CPU: 1522.08, 0.00311059/step Wall: 1522.08, 0.00311059/step, 0.0197004 hours remaining, 238.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 477200 3890.0254 20465.1658 14563.4910 263.4563 -203136.7230 3098.4680 117.7323 0.0000 52195.5093 -108542.8750 299.9683 -160738.3842 -108177.0799 300.1351 191.5366 222.6015 764314.0805 32.8287 32.5164 PRESSURE: 477240 -1.82309 38.5074 -131.974 -37.2804 200.019 -28.5088 -164.256 -86.3455 230.78 GPRESSURE: 477240 94.3346 122.568 -78.2055 -47.8524 163.616 -63.1964 -137.548 -71.0952 267.593 PRESSAVG: 477240 48.5912 -87.5418 26.9444 -157.091 84.3615 -11.7965 22.6468 -98.6433 64.6785 GPRESSAVG: 477240 53.147 -90.6975 29.6639 -165.456 85.7227 -12.7537 23.7084 -89.7549 60.321 TIMING: 477240 CPU: 1522.2, 0.00313109/step Wall: 1522.2, 0.00313109/step, 0.0197955 hours remaining, 238.515625 MB of memory in use. ENERGY: 477240 3970.2407 20633.7666 14485.5896 239.3424 -203441.2501 3343.5466 115.9454 0.0000 52147.8585 -108504.9603 299.6945 -160652.8188 -108137.9532 299.6524 142.9922 175.1809 763180.0442 65.8771 66.3969 PRESSURE: 477280 102.602 268.926 51.8507 215.752 115.33 87.7788 11.6834 111.56 -36.6909 GPRESSURE: 477280 133.552 180.031 68.0851 189.081 128.454 141.409 -77.8063 190.281 -19.285 PRESSAVG: 477280 16.3292 63.0021 140.66 -6.88576 -10.8497 29.9524 97.7905 16.2887 -77.2993 GPRESSAVG: 477280 10.0897 62.574 133.914 -4.42981 -12.0546 30.477 89.118 5.16782 -71.8125 TIMING: 477280 CPU: 1522.33, 0.00311362/step Wall: 1522.33, 0.00311362/step, 0.0196504 hours remaining, 238.515625 MB of memory in use. ENERGY: 477280 3941.0968 20691.3928 14477.7560 244.2780 -203000.7345 2706.7654 120.2900 0.0000 52180.0038 -108639.1518 299.8792 -160819.1555 -108272.9330 299.6817 60.4136 80.9068 764826.6770 -23.9399 -24.5925 PRESSURE: 477320 -153.599 -203.131 -284.985 -182.887 -75.5772 -85.1089 -265.412 28.8878 -210.694 GPRESSURE: 477320 -134.535 -226.827 -118.975 -146.356 -94.3104 -19.4491 -254.186 19.6263 -112.435 PRESSAVG: 477320 8.48757 -12.6397 -62.2558 -22.4327 -78.1906 -22.3968 -85.4901 48.247 40.4579 GPRESSAVG: 477320 6.39737 -18.5805 -54.6043 -15.2372 -77.7799 -26.636 -76.1684 48.1786 42.1087 TIMING: 477320 CPU: 1522.45, 0.00310371/step Wall: 1522.45, 0.00310371/step, 0.0195534 hours remaining, 238.515625 MB of memory in use. ENERGY: 477320 3901.4445 20631.8408 14514.8525 255.4755 -203102.4575 2865.1978 117.5986 0.0000 52101.2683 -108714.7795 299.4267 -160816.0478 -108358.2656 298.9982 -146.6232 -113.7601 765520.6959 -9.7484 -9.7580 PRESSURE: 477360 181.218 -132.55 93.5983 -108.242 327.494 -91.7178 204.566 64.2596 -315.136 GPRESSURE: 477360 161.052 -30.908 55.6631 -158.602 337.623 -154.353 194.892 83.4874 -233.634 PRESSAVG: 477360 -50.4678 -48.6555 -67.7197 -19.5116 55.2771 -86.4503 1.92632 46.8709 -41.9312 GPRESSAVG: 477360 -44.3178 -41.7054 -69.8289 -19.9074 50.7502 -85.9342 -8.78078 47.7612 -44.3557 TIMING: 477360 CPU: 1522.58, 0.00310199/step Wall: 1522.58, 0.00310199/step, 0.0195081 hours remaining, 238.539062 MB of memory in use. ENERGY: 477360 3924.1239 20680.9786 14525.4470 272.0371 -203382.8368 3181.3363 110.8962 0.0000 52004.8173 -108683.2005 298.8724 -160688.0178 -108317.5948 299.3245 64.5257 88.3468 764629.8463 -12.3740 -12.6411 PRESSURE: 477400 -8.49366 -21.2336 -247.255 -16.6115 -224.38 -184.74 -132.977 -62.787 168.007 GPRESSURE: 477400 87.7038 -124.765 -155.233 -47.9028 -140.522 -96.8384 17.4491 -56.7761 69.6978 PRESSAVG: 477400 -17.5804 0.287137 -116.66 10.9974 39.4356 -27.9618 3.50714 117.244 9.72163 GPRESSAVG: 477400 -21.0349 -0.0301386 -117.97 8.53652 45.2964 -23.7362 5.63404 110.376 9.01783 TIMING: 477400 CPU: 1522.7, 0.0031002/step Wall: 1522.7, 0.0031002/step, 0.0194624 hours remaining, 238.539062 MB of memory in use. ENERGY: 477400 3931.3136 20657.9600 14523.7368 280.0946 -203182.1284 2878.4333 112.4680 0.0000 52110.6335 -108687.4886 299.4805 -160798.1221 -108323.2347 299.1999 -21.6223 5.6266 765218.0254 10.5256 11.0931 PRESSURE: 477440 -27.3365 -124.606 -165.794 -134.958 330.047 191.671 -130.731 256.879 15.8419 GPRESSURE: 477440 7.45637 -211.684 -182.19 -75.5302 351.069 85.4909 -209.45 136.761 30.5685 PRESSAVG: 477440 4.7991 -77.9161 -102.271 -79.9716 41.4637 -2.57585 -24.6733 95.1025 -11.6572 GPRESSAVG: 477440 6.27574 -79.0364 -101.069 -78.7034 42.6963 -2.58441 -21.1862 99.6721 -15.6577 TIMING: 477440 CPU: 1522.83, 0.00308508/step Wall: 1522.83, 0.00308508/step, 0.0193332 hours remaining, 238.539062 MB of memory in use. ENERGY: 477440 3945.7977 20613.8275 14501.5745 256.4387 -203438.6538 3305.5358 116.5550 0.0000 52063.7531 -108635.1713 299.2111 -160698.9245 -108269.8178 299.8563 106.1843 129.6980 764608.1974 11.5352 11.1048 PRESSURE: 477480 84.4259 59.2657 -214.311 53.5121 200.677 -70.4242 -257.615 -120.621 -327.989 GPRESSURE: 477480 128.386 130.231 -147.86 88.3388 161.118 -60.8119 -123.397 -97.2889 -238.425 PRESSAVG: 477480 14.0547 -56.6139 -87.9798 -70.1324 -26.5729 19.6753 -96.5622 16.1588 -50.0493 GPRESSAVG: 477480 11.5453 -56.4683 -89.7167 -65.907 -27.4714 14.8542 -89.2009 25.6745 -47.0076 TIMING: 477480 CPU: 1522.95, 0.00314279/step Wall: 1522.95, 0.00314278/step, 0.0196599 hours remaining, 238.539062 MB of memory in use. ENERGY: 477480 3977.4611 20555.1587 14464.3868 255.9130 -202997.7354 3066.2247 112.8189 0.0000 51950.9924 -108614.7797 298.5631 -160565.7721 -108254.7622 299.1865 -14.2956 17.0264 765099.0814 -20.8558 -20.9779 PRESSURE: 477520 148.499 -226.516 168.617 -173.492 -72.851 86.7913 72.8132 -92.8199 27.4512 GPRESSURE: 477520 108.329 -244.874 140.439 -131.907 47.1432 34.1967 87.125 -178.883 21.8477 PRESSAVG: 477520 -59.0302 -144.398 10.5242 -116.769 25.6779 2.21337 -56.0394 -123.174 -26.5975 GPRESSAVG: 477520 -61.8829 -136.46 12.7371 -124.997 28.7184 7.64887 -64.0287 -132.642 -26.2926 TIMING: 477520 CPU: 1523.07, 0.00310313/step Wall: 1523.07, 0.00310313/step, 0.0193773 hours remaining, 238.539062 MB of memory in use. ENERGY: 477520 3957.0233 20807.7649 14457.1203 262.5205 -203115.0243 2980.8722 118.1399 0.0000 52047.3348 -108484.2485 299.1167 -160531.5833 -108128.7548 299.7323 34.3664 59.1066 764816.5164 -19.9833 -19.8190 PRESSURE: 477560 290.325 -43.6976 242.108 31.4521 -53.4775 -65.2249 63.8137 -205.526 -135.501 GPRESSURE: 477560 274.249 -125.271 183.925 48.1484 -10.1529 41.4476 83.5327 -257.458 -74.4458 PRESSAVG: 477560 45.629 -89.6313 69.8452 -24.5766 -37.6038 101.725 -70.3607 -72.3434 20.3035 GPRESSAVG: 477560 50.9103 -100.664 71.1065 -17.2422 -41.3892 97.4293 -78.9326 -66.4821 18.5586 TIMING: 477560 CPU: 1523.2, 0.00309369/step Wall: 1523.2, 0.00309369/step, 0.019284 hours remaining, 238.539062 MB of memory in use. ENERGY: 477560 3953.7739 20709.7652 14488.1895 264.2476 -203344.8073 3335.8687 114.9787 0.0000 51959.3219 -108518.6619 298.6109 -160477.9838 -108150.9040 299.6220 33.7822 63.2169 764829.4697 9.4429 9.3599 PRESSURE: 477600 242.503 -25.9813 239.32 13.6659 104.036 97.2231 3.2309 7.88151 132.514 GPRESSURE: 477600 309.904 -54.8634 229.046 52.9537 120.761 37.3883 -27.1151 -66.063 147.355 PRESSAVG: 477600 -5.99339 -103 299.263 -35.7418 -26.3315 129.06 100.454 7.22677 10.4896 GPRESSAVG: 477600 -8.5605 -100.086 289.55 -36.2644 -25.4089 132.365 112.16 9.05107 12.6455 TIMING: 477600 CPU: 1523.32, 0.00307669/step Wall: 1523.32, 0.0030767/step, 0.0191439 hours remaining, 238.539062 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: 477600 3946.2132 20543.4927 14536.4935 263.8304 -203347.5113 3260.0599 114.4541 0.0000 52236.6184 -108446.3491 300.2046 -160682.9675 -108077.1100 299.5686 159.6843 192.6733 766259.4787 -7.2785 -7.1080 PRESSURE: 477640 578.56 -56.8844 166.758 -76.9524 104.907 132.523 -9.4446 141.094 128.269 GPRESSURE: 477640 637.318 -67.0033 197.712 -2.32619 65.9849 151.055 -27.4882 83.2774 192.58 PRESSAVG: 477640 -11.1313 -18.1892 289.26 -21.7491 -13.6785 -10.2155 73.6115 -51.8037 10.9847 GPRESSAVG: 477640 -2.28084 -18.464 297.27 -27.8919 -17.2517 -5.61169 70.6659 -62.1662 5.71256 TIMING: 477640 CPU: 1523.45, 0.00311314/step Wall: 1523.45, 0.00311313/step, 0.019336 hours remaining, 238.539062 MB of memory in use. ENERGY: 477640 3912.0041 20687.6880 14493.5269 231.5711 -203304.5315 3470.2168 113.0821 0.0000 52021.9378 -108374.5047 298.9708 -160396.4425 -108006.6969 299.5196 270.5788 298.6277 766443.7388 -4.6084 -4.6067 PRESSURE: 477680 260.652 90.6065 65.4879 71.5355 154.398 107.328 -13.3864 171.573 -435.665 GPRESSURE: 477680 183.871 -24.598 24.1735 126.616 267.328 79.8731 -59.4462 232.542 -370.153 PRESSAVG: 477680 29.4471 6.10588 225.244 -16.1153 -7.28755 12.5263 93.0149 57.7408 -14.7077 GPRESSAVG: 477680 18.6933 10.8372 219.153 -12.8347 2.00299 2.90784 94.5165 68.695 -12.7889 TIMING: 477680 CPU: 1523.57, 0.00309045/step Wall: 1523.57, 0.00309045/step, 0.0191608 hours remaining, 238.636719 MB of memory in use. ENERGY: 477680 4023.3638 20505.6620 14502.4738 241.5660 -203407.4221 3334.2830 104.2039 0.0000 52279.4806 -108416.3891 300.4509 -160695.8697 -108041.7798 299.6299 -6.8716 27.0154 765323.0591 2.4840 2.6358 PRESSURE: 477720 -107.929 -49.1517 182.372 -39.3572 314.639 -86.3684 163.625 -84.2251 456.439 GPRESSURE: 477720 -45.0228 -103.762 274.844 -78.3739 297.909 -111.442 89.0541 -46.507 473.146 PRESSAVG: 477720 22.5683 44.6837 89.1922 37.8978 43.581 23.1054 48.9451 44.1814 15.3456 GPRESSAVG: 477720 29.2257 41.6712 96.3661 33.121 38.0825 25.9789 52.2533 37.1101 14.7652 TIMING: 477720 CPU: 1523.69, 0.00309035/step Wall: 1523.69, 0.00309035/step, 0.0191258 hours remaining, 238.636719 MB of memory in use. ENERGY: 477720 4025.5311 20615.1587 14572.0928 247.8045 -203119.4098 3047.5356 107.8695 0.0000 52202.0949 -108301.3227 300.0062 -160503.4176 -107934.1736 299.5390 221.0497 242.0108 764946.7987 27.1650 27.3578 PRESSURE: 477760 166.584 -9.38105 -171.546 -32.9948 -64.3473 -87.529 -162.092 -138.565 -541.455 GPRESSURE: 477760 172.558 -59.1695 -94.9153 -71.6293 -32.3791 -76.957 -171.4 -131.857 -489.949 PRESSAVG: 477760 -10.7979 35.4388 34.0937 25.7546 3.56332 -60.2697 34.1035 -68.8822 -17.0018 GPRESSAVG: 477760 -17.6269 32.2746 36.7524 26.0554 6.51992 -55.6406 27.9486 -62.32 -14.4698 TIMING: 477760 CPU: 1523.82, 0.00308908/step Wall: 1523.82, 0.00308908/step, 0.0190836 hours remaining, 238.636719 MB of memory in use. ENERGY: 477760 3970.1614 20720.1791 14514.9145 260.0539 -202973.8660 2976.0110 107.0350 0.0000 52179.6015 -108245.9095 299.8769 -160425.5110 -107884.6746 299.0157 -146.4059 -116.5900 765184.7915 -8.0788 -8.5256 PRESSURE: 477800 175.811 -33.5504 66.7752 -60.98 50.7873 -4.34501 98.931 -140.113 42.2949 GPRESSURE: 477800 234.532 67.3457 192.088 -99.2868 76.0127 -87.6204 145.925 -313.366 33.9968 PRESSAVG: 477800 5.40845 -36.6382 -68.6458 -56.1201 -13.1951 67.3084 -51.8135 -22.0036 -13.6234 GPRESSAVG: 477800 9.51271 -34.7366 -70.5974 -45.8682 -17.1366 67.3947 -53.0753 -35.7516 -13.1018 TIMING: 477800 CPU: 1523.94, 0.00309666/step Wall: 1523.94, 0.00309666/step, 0.0190961 hours remaining, 238.636719 MB of memory in use. ENERGY: 477800 3948.4643 20662.2129 14492.2229 256.2724 -202975.6371 3022.7991 108.4190 0.0000 52232.4776 -108252.7689 300.1808 -160485.2465 -107897.8221 300.4667 89.6310 114.8472 764680.2290 -7.1367 -6.9086 PRESSURE: 477840 -508.879 206.649 -297.382 162.576 36.9635 -235.277 -258.414 -374.322 -93.9645 GPRESSURE: 477840 -458.937 285.509 -318.839 22.2036 94.5914 -154.735 -384.106 -303.072 -100.995 PRESSAVG: 477840 -130.62 41.2618 -26.7763 5.80573 -25.0455 80.7355 7.26239 -76.7864 -52.3593 GPRESSAVG: 477840 -123.402 41.2808 -23.404 -2.14846 -30.9558 77.3749 10.6693 -62.7893 -54.7297 TIMING: 477840 CPU: 1524.06, 0.00307861/step Wall: 1524.06, 0.00307861/step, 0.0189506 hours remaining, 238.636719 MB of memory in use. ENERGY: 477840 4000.0927 20590.8554 14517.1464 253.0284 -202704.2783 2947.5778 125.2308 0.0000 52078.6862 -108191.6606 299.2969 -160270.3468 -107826.8071 300.4266 -188.6266 -155.1135 765093.9924 -69.3417 -69.6957 PRESSURE: 477880 6.05953 106.263 -185.018 19.6765 -238.255 219.68 -189.037 220.375 52.1993 GPRESSURE: 477880 -22.99 106.547 -129.992 -73.9324 -188.163 224.87 -196.798 307.531 116.713 PRESSAVG: 477880 57.3142 114.524 -109.505 45.4706 -59.0109 160.533 -91.1691 91.8073 36.1044 GPRESSAVG: 477880 54.99 116.831 -119.157 37.1895 -58.7776 162.346 -88.731 91.7258 39.5664 TIMING: 477880 CPU: 1524.19, 0.00309991/step Wall: 1524.19, 0.00309991/step, 0.0190473 hours remaining, 238.636719 MB of memory in use. ENERGY: 477880 3957.0530 20618.2161 14446.5066 250.0040 -202781.1283 2883.2238 109.8840 0.0000 52242.6364 -108273.6045 300.2391 -160516.2409 -107908.4762 300.0834 -59.9988 -31.4800 764313.2356 11.4692 11.9262 PRESSURE: 477920 -17.5545 56.6862 15.0176 -54.6369 -66.9505 -68.8727 27.6304 74.1852 -121.83 GPRESSURE: 477920 47.884 151.03 8.40786 -48.1074 -72.0086 -34.5878 103.918 122.88 -98.4982 PRESSAVG: 477920 40.5838 32.8692 41.0026 -64.8744 11.5561 -36.7276 38.7868 39.905 -38.2294 GPRESSAVG: 477920 30.2983 26.3891 48.6965 -53.7454 14.0059 -33.5872 28.5692 41.3156 -33.1711 TIMING: 477920 CPU: 1524.31, 0.00308283/step Wall: 1524.31, 0.00308283/step, 0.018908 hours remaining, 238.636719 MB of memory in use. ENERGY: 477920 4036.8512 20795.8325 14507.0825 251.7795 -203150.4208 2876.6016 109.4294 0.0000 52331.0567 -108241.7875 300.7473 -160572.8442 -107871.4978 300.4002 -68.7783 -40.8743 764630.6968 4.6368 3.7110 PRESSURE: 477960 117.497 -93.474 -4.12246 -226.013 150.529 -49.3745 -51.1399 148.776 -322.96 GPRESSURE: 477960 148.011 -79.6064 -31.6874 -278.339 187.755 -61.7491 -35.6435 -16.283 -287.272 PRESSAVG: 477960 -22.4479 -56.1259 35.4017 -180.55 24.4825 10.2114 18.9112 189.175 37.3531 GPRESSAVG: 477960 -9.87466 -55.3045 28.3929 -177.434 19.4168 4.40855 28.2039 181.528 29.4963 TIMING: 477960 CPU: 1524.44, 0.00312138/step Wall: 1524.44, 0.00312138/step, 0.0191098 hours remaining, 238.636719 MB of memory in use. ENERGY: 477960 3984.8236 20775.2288 14575.5128 245.3831 -202994.0059 2817.6967 106.5508 0.0000 52168.3185 -108320.4917 299.8120 -160488.8102 -107967.0037 299.7372 -18.3112 16.1650 764757.5835 13.1292 13.0128 PRESSURE: 478000 -200.001 119.441 291.202 64.1235 20.7475 61.1772 255.078 213.157 -154.849 GPRESSURE: 478000 -186.787 86.2524 216.624 -45.3162 36.4175 72.4636 164.677 225.088 -107.31 PRESSAVG: 478000 -35.212 8.88965 9.09639 -86.4781 37.5753 -118.435 -18.6019 52.0025 -2.40553 GPRESSAVG: 478000 -47.0974 2.12294 15.4794 -94.7163 51.1986 -115.826 -22.4741 47.6119 -3.942 TIMING: 478000 CPU: 1524.56, 0.00317863/step Wall: 1524.56, 0.00317861/step, 0.0194249 hours remaining, 238.636719 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: 478000 3994.8251 20558.7334 14563.2303 275.2100 -202931.2380 2706.5476 100.9534 0.0000 52330.7231 -108401.0152 300.7454 -160731.7383 -108024.5497 300.2034 -111.3676 -85.8934 766571.4083 -0.0141 0.0531 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 -259.859 -341.845 -1.68909 -303.638 -116.196 15.0569 -82.437 109.618 -303.066 GPRESSURE: 478040 -285.773 -222.822 41.9793 -178.097 -131.305 19.8473 -43.5973 210.284 -188.039 PRESSAVG: 478040 -57.5707 -75.2198 119.077 -86.4132 50.6171 -113.073 45.3339 20.0073 19.9814 GPRESSAVG: 478040 -54.8692 -67.9625 114.922 -71.3922 42.3556 -114.697 46.7502 27.3586 26.4629 TIMING: 478040 CPU: 1524.76, 0.00498127/step Wall: 1524.76, 0.00498128/step, 0.0303858 hours remaining, 238.636719 MB of memory in use. ENERGY: 478040 4030.9212 20664.6915 14592.4382 261.4598 -202969.2843 2774.0537 109.8526 0.0000 52164.9929 -108370.8743 299.7929 -160535.8672 -108002.8419 300.0569 -226.3734 -201.7056 766663.4030 4.3426 4.6498 PRESSURE: 478080 349.405 120.498 205.04 171.321 76.0194 -159.257 145.538 -178.464 128.554 GPRESSURE: 478080 346.952 79.6699 171.364 148.691 130.34 -227.937 65.4982 -227.259 141.217 PRESSAVG: 478080 2.00062 -46.9321 73.135 9.38656 4.45285 -161.039 2.31672 -123.322 -34.1652 GPRESSAVG: 478080 -1.04841 -39.894 74.46 -5.88211 10.0454 -170.54 -7.47626 -116.757 -37.3863 TIMING: 478080 CPU: 1524.89, 0.00310598/step Wall: 1524.89, 0.00310598/step, 0.018912 hours remaining, 238.636719 MB of memory in use. ENERGY: 478080 3944.0931 20787.2247 14548.5450 254.6951 -203411.4627 3097.7101 122.8878 0.0000 52231.0862 -108425.2207 300.1728 -160656.3068 -108067.8140 300.6361 184.6597 206.1696 765389.6599 -9.2373 -9.4631 PRESSURE: 478120 97.3453 -168.18 -135.292 -111.596 225.831 10.7931 -148.436 -93.8413 227.33 GPRESSURE: 478120 101.816 -37.1348 -74.1453 85.5254 293.421 14.8498 -145.283 -216.51 234.069 PRESSAVG: 478120 -45.3215 -73.7161 48.0292 -21.7438 -82.3047 -25.9075 15.2799 -93.908 41.4212 GPRESSAVG: 478120 -39.161 -81.7862 47.7132 -6.31002 -84.2052 -20.6372 25.2949 -94.843 35.696 TIMING: 478120 CPU: 1525.01, 0.00310008/step Wall: 1525.01, 0.00310008/step, 0.0188416 hours remaining, 238.636719 MB of memory in use. ENERGY: 478120 4054.9275 20697.3894 14619.2598 240.0159 -203101.2222 3065.1706 113.1164 0.0000 52070.8537 -108240.4888 299.2519 -160311.3425 -107866.2607 299.9701 183.5021 209.7687 764962.0818 -28.7350 -29.2234 PRESSURE: 478160 -240.49 69.6372 107.925 103.183 -501.175 273.052 21.4415 148.869 -611.012 GPRESSURE: 478160 -224.519 115.17 -52.4678 20.6829 -443.072 196.26 1.13626 98.6755 -609.329 PRESSAVG: 478160 140.176 56.0639 2.87067 107.697 -104.245 11.6795 -49.9421 -107.674 -17.1741 GPRESSAVG: 478160 132.935 66.2728 3.63307 88.4259 -101.205 18.9365 -56.3623 -116.162 -11.1672 TIMING: 478160 CPU: 1525.13, 0.00308805/step Wall: 1525.13, 0.00308805/step, 0.0187342 hours remaining, 238.636719 MB of memory in use. ENERGY: 478160 4089.5266 20791.1452 14544.4457 235.5937 -202952.0912 2992.9229 116.1348 0.0000 52071.0453 -108111.2769 299.2530 -160182.3223 -107751.3381 300.2353 -450.8923 -425.6404 766784.6886 6.2521 6.8542 PRESSURE: 478200 -34.5203 -65.4105 55.1764 -76.8684 -329.325 -93.4695 -21.6587 -214.971 -334.261 GPRESSURE: 478200 47.8142 16.4947 177.819 -114.8 -287.472 -108.541 131.811 -173.707 -380.458 PRESSAVG: 478200 55.1031 1.60565 140.907 14.4527 -173.385 129.415 55.8222 1.99831 43.5168 GPRESSAVG: 478200 63.7274 -3.30762 145.128 18.7161 -182.124 130.484 56.2673 10.1326 41.0927 TIMING: 478200 CPU: 1525.26, 0.00310359/step Wall: 1525.26, 0.00310359/step, 0.018794 hours remaining, 238.636719 MB of memory in use. ENERGY: 478200 4027.2500 20690.8417 14604.1791 260.3060 -202941.9802 3096.8512 116.4974 0.0000 52026.8377 -108119.2169 298.9990 -160146.0546 -107758.1837 300.5726 -232.7019 -206.7054 766351.9718 -24.9218 -25.7679 PRESSURE: 478240 -43.2243 -117.201 -48.7792 -132.664 247.906 -43.1512 -123.936 -174.121 202.714 GPRESSURE: 478240 65.042 -62.4497 -76.6591 -134.235 207.823 -7.02088 -205.139 -219.948 215.792 PRESSAVG: 478240 143.264 33.5874 63.6179 12.3812 -72.5046 -0.0655494 -9.25463 -122.474 120.162 GPRESSAVG: 478240 140.456 33.5041 58.5978 17.7644 -64.7812 -0.585314 2.97396 -130.078 118.3 TIMING: 478240 CPU: 1525.38, 0.00311962/step Wall: 1525.38, 0.00311962/step, 0.0188564 hours remaining, 238.664062 MB of memory in use. ENERGY: 478240 3982.5839 20602.1892 14587.0323 232.4367 -203299.2868 3244.5069 110.9972 0.0000 52398.7495 -108140.7912 301.1363 -160539.5408 -107773.7901 300.9738 135.7985 162.8857 765831.3307 63.6404 64.6583 PRESSURE: 478280 -104.391 98.6615 37.8813 119.151 -142.388 104.711 -71.0011 -0.00311344 99.6556 GPRESSURE: 478280 -13.0308 36.0931 54.0202 71.1626 -69.8163 77.1771 31.9479 -9.7347 21.9789 PRESSAVG: 478280 131.922 -69.7539 70.0644 -67.0328 -52.4017 154.688 -20.3789 29.3374 -104.652 GPRESSAVG: 478280 130.819 -72.2811 69.8602 -63.6104 -57.6254 150.607 -28.3144 31.4408 -99.5087 TIMING: 478280 CPU: 1525.51, 0.00309494/step Wall: 1525.51, 0.00309494/step, 0.0186728 hours remaining, 238.664062 MB of memory in use. ENERGY: 478280 4032.8193 20681.3601 14511.1338 241.9832 -202666.8624 2852.1336 106.6820 0.0000 52047.9097 -108192.8407 299.1201 -160240.7504 -107831.1773 300.5129 -49.0411 -20.2894 767320.2040 -8.3771 -8.7716 PRESSURE: 478320 136.003 -161.559 244.26 -195.657 206.289 109.152 153.269 103.078 116.301 GPRESSURE: 478320 129.654 -123.756 164.428 -70.5281 217.395 134.171 152.768 161.248 190.781 PRESSAVG: 478320 100.571 -159.366 128.858 -160.094 33.5673 154.795 20.4299 112.048 -34.3438 GPRESSAVG: 478320 98.7705 -157.833 132.485 -158.448 35.9291 151.924 13.4949 108.989 -32.7271 TIMING: 478320 CPU: 1525.63, 0.00310505/step Wall: 1525.63, 0.00310505/step, 0.0186993 hours remaining, 238.664062 MB of memory in use. ENERGY: 478320 3960.8912 20703.9547 14517.5794 239.6948 -203260.1134 3177.1876 111.1010 0.0000 52452.3765 -108097.3281 301.4445 -160549.7047 -107730.1084 300.5828 152.8644 179.2766 766658.2474 33.2647 33.9908 PRESSURE: 478360 42.9058 72.538 161.196 11.6922 65.7384 29.9918 150.26 68.3675 348.703 GPRESSURE: 478360 92.8186 76.2205 132.684 -22.8488 114.913 -26.6299 214.034 36.0458 330.249 PRESSAVG: 478360 -49.2295 76.2141 11.8719 23.9063 60.445 31.3949 -47.9196 44.4173 125.825 GPRESSAVG: 478360 -53.0764 70.4942 -0.504829 18.3247 61.7733 36.8728 -37.9967 44.4335 126.153 TIMING: 478360 CPU: 1525.76, 0.0031057/step Wall: 1525.76, 0.0031057/step, 0.0186687 hours remaining, 238.664062 MB of memory in use. ENERGY: 478360 4035.8750 20673.4373 14505.5366 249.0595 -202745.1989 2785.7290 116.6605 0.0000 52267.4588 -108111.4422 300.3818 -160378.9010 -107749.7856 300.7781 152.4491 179.3271 766797.4676 45.6802 44.9499 PRESSURE: 478400 -83.4339 -192.6 -147.531 -268.276 -249.484 -69.5746 -84.6042 -58.9388 -48.7735 GPRESSURE: 478400 -83.2307 -111.999 -48.8694 -163.543 -209.628 -87.5133 -61.6151 -18.9508 12.8463 PRESSAVG: 478400 -88.0817 -54.2518 -62.067 -119.404 119.975 -72.5862 -27.2793 -37.1114 -38.7881 GPRESSAVG: 478400 -80.3201 -44.7453 -52.8742 -120.077 117.788 -70.6891 -20.0101 -37.2309 -42.6887 TIMING: 478400 CPU: 1525.88, 0.00313265/step Wall: 1525.88, 0.00313266/step, 0.0187959 hours remaining, 238.664062 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: 478400 3978.5116 20748.4796 14537.7091 245.0418 -202605.3636 2677.3148 118.7104 0.0000 52242.8666 -108056.7296 300.2405 -160299.5962 -107693.7419 300.5925 -127.2304 -93.3375 766492.5245 -2.2982 -1.7402 PRESSURE: 478440 -211.454 -241.219 -358.094 -287.669 -84.9294 200.769 -255.198 180.901 -320.674 GPRESSURE: 478440 -209.97 -277.646 -388.263 -335.831 -34.3651 220.153 -186.203 104.426 -302.937 PRESSAVG: 478440 -65.1491 57.653 -164.641 -8.12166 74.3179 7.38662 -73.0212 -0.395172 -26.6362 GPRESSAVG: 478440 -66.3875 60.5834 -171.218 -9.79249 74.6784 8.57776 -85.0157 -3.9907 -27.6102 TIMING: 478440 CPU: 1526.01, 0.00312413/step Wall: 1526.01, 0.00312413/step, 0.0187101 hours remaining, 238.664062 MB of memory in use. ENERGY: 478440 4014.7749 20571.3518 14572.3010 276.9261 -202537.6595 2691.3241 112.4391 0.0000 52296.7111 -108001.8314 300.5499 -160298.5425 -107630.8812 300.3307 -205.6859 -182.4240 766213.3015 -5.8225 -6.4397 PRESSURE: 478480 231.229 -133.799 28.7193 -160.055 19.3849 -23.444 112.593 -100.304 371.113 GPRESSURE: 478480 362.595 -141.709 91.0593 -155.511 -19.9392 -44.7674 85.6654 24.6194 384.95 PRESSAVG: 478480 12.1592 -71.1699 -61.5236 -109.051 -26.1158 -39.2011 31.8783 -76.6722 23.2448 GPRESSAVG: 478480 13.7012 -81.4284 -49.9378 -110.628 -23.9998 -53.1255 30.4482 -72.0037 20.4157 TIMING: 478480 CPU: 1526.13, 0.00310533/step Wall: 1526.13, 0.00310533/step, 0.018563 hours remaining, 238.664062 MB of memory in use. ENERGY: 478480 4031.1503 20519.1653 14667.0552 269.2846 -202808.2412 2771.9528 124.1591 0.0000 52391.9728 -108033.5010 301.0974 -160425.4738 -107656.6847 300.1402 207.2424 242.5353 764106.2580 3.0961 3.3724 PRESSURE: 478520 18.0277 -57.2799 53.4047 -87.8503 254.589 77.9396 105.558 -14.1042 486.056 GPRESSURE: 478520 70.0726 -51.2644 88.4963 101.312 315.277 23.1922 153.475 -53.4472 457.957 PRESSAVG: 478520 8.75322 -10.718 -103.885 -37.7644 40.3533 78.7962 -31.4962 -4.94525 -35.1586 GPRESSAVG: 478520 6.09102 -5.28378 -115.789 -27.5887 31.7399 83.8462 -19.1609 3.53688 -23.8086 TIMING: 478520 CPU: 1526.25, 0.00311323/step Wall: 1526.25, 0.00311323/step, 0.0185756 hours remaining, 238.664062 MB of memory in use. ENERGY: 478520 4023.1225 20664.1881 14622.2351 236.6628 -202880.7733 2805.3039 117.0609 0.0000 52360.7123 -108051.4877 300.9177 -160412.2000 -107699.2484 300.7799 252.8909 281.1022 764449.5321 4.6493 4.6741 PRESSURE: 478560 -306.398 62.664 -361.813 -11.5103 -99.1965 -303.144 -344.315 -388.389 -253.348 GPRESSURE: 478560 -213.583 53.7501 -336.755 -10.1543 -140.757 -310.62 -280.767 -337.01 -227.277 PRESSAVG: 478560 85.2402 56.6246 -35.9767 -0.122707 -24.1385 -4.20891 -4.46267 -97.6116 41.3663 GPRESSAVG: 478560 84.9018 58.7595 -25.1499 -10.204 -18.2462 -2.69431 -14.0863 -101.204 33.6459 TIMING: 478560 CPU: 1526.38, 0.00314225/step Wall: 1526.38, 0.00314225/step, 0.0187138 hours remaining, 238.664062 MB of memory in use. ENERGY: 478560 3953.6944 20865.1913 14598.9068 276.6171 -202923.1504 2797.0870 118.2940 0.0000 52176.0004 -108137.3594 299.8562 -160313.3597 -107765.5264 300.8290 -219.6477 -193.8722 765110.6597 34.1560 33.4338 PRESSURE: 478600 -35.2839 178.448 -194.105 108.953 -412.542 205.812 -182.931 87.5272 -665.069 GPRESSURE: 478600 -81.0359 140.056 -267.277 127.223 -337.781 239.544 -211.405 40.7443 -607.816 PRESSAVG: 478600 -17.5754 27.2201 -112.416 -44.7252 35.2001 -19.0677 -95.1843 -123.814 25.8605 GPRESSAVG: 478600 -17.7092 28.4899 -121.102 -44.0257 36.1164 -25.1243 -102.858 -125.692 25.3563 TIMING: 478600 CPU: 1526.5, 0.00309679/step Wall: 1526.5, 0.00309679/step, 0.0184087 hours remaining, 238.664062 MB of memory in use. ENERGY: 478600 4020.1049 20687.8818 14611.7445 255.2976 -203333.8481 3129.3947 115.5471 0.0000 52506.5224 -108007.3551 301.7557 -160513.8775 -107649.3377 301.0417 -370.9649 -342.2110 764018.6154 14.4951 14.5879 PRESSURE: 478640 241.639 -69.8846 31.1052 -100.599 70.6432 -147.139 46.3419 -216.032 323.424 GPRESSURE: 478640 287.688 -83.3469 72.8172 -168.901 80.6203 -204.778 83.4677 -175.555 343.815 PRESSAVG: 478640 15.1642 64.8472 -23.8457 14.1562 -45.1389 77.3403 -23.7704 -26.9853 34.8376 GPRESSAVG: 478640 17.378 50.7481 -0.105386 20.4648 -48.256 80.0986 -15.8725 -26.806 34.6755 TIMING: 478640 CPU: 1526.63, 0.00313383/step Wall: 1526.63, 0.00313383/step, 0.0185941 hours remaining, 238.664062 MB of memory in use. ENERGY: 478640 3955.2258 20800.5372 14623.4312 231.2032 -203367.9283 3093.0636 120.1776 0.0000 52457.2295 -108087.0601 301.4724 -160544.2896 -107730.8600 300.8863 211.9021 237.3742 764812.6993 1.6210 1.2658 PRESSURE: 478680 -11.0316 -49.3259 -13.7974 -57.769 132.195 251.94 -20.961 261.743 300.267 GPRESSURE: 478680 -30.6218 56.4748 -67.4207 -175.083 175.077 290.276 -136.616 177.885 360.609 PRESSAVG: 478680 -87.5462 -6.89483 -14.0763 -23.5364 -22.7658 70.1233 -0.956249 44.8374 44.819 GPRESSAVG: 478680 -91.7296 1.969 -32.1303 -28.0369 -19.3663 79.7738 -6.26693 40.5721 46.8529 TIMING: 478680 CPU: 1526.75, 0.00313323/step Wall: 1526.75, 0.00313323/step, 0.0185557 hours remaining, 238.664062 MB of memory in use. ENERGY: 478680 4047.2993 20597.7515 14593.3614 250.0157 -203042.2044 2819.1162 116.6156 0.0000 52526.8178 -108091.2267 301.8723 -160618.0445 -107723.8819 301.0388 140.4768 168.3547 764084.9722 -21.8310 -21.4143 PRESSURE: 478720 137.267 -119.258 -66.687 -119.727 117.765 97.2451 -40.8329 142.861 -11.318 GPRESSURE: 478720 79.0927 -68.0907 -105.609 -140.115 221.141 -4.79402 23.2925 245.071 22.292 PRESSAVG: 478720 9.24963 -91.2649 -19.714 -92.121 -18.851 -7.40799 -9.5796 27.3107 -32.073 GPRESSAVG: 478720 11.6734 -97.3846 -17.7478 -86.891 -14.6242 -18.4746 -8.59323 34.7928 -38.311 TIMING: 478720 CPU: 1526.88, 0.00310227/step Wall: 1526.88, 0.00310227/step, 0.0183379 hours remaining, 238.664062 MB of memory in use. ENERGY: 478720 3959.5906 20656.2557 14581.3350 254.6021 -202628.8999 2645.8534 116.9914 0.0000 52253.9987 -108160.2729 300.3044 -160414.2716 -107800.8052 300.5549 81.2381 107.5085 763938.3042 -13.8915 -13.7539 PRESSURE: 478760 321.905 181.558 174.036 103.697 190.439 91.0858 170.593 31.4603 141.332 GPRESSURE: 478760 356.333 33.4896 207.396 147.148 246.322 69.4584 76.8909 46.7075 138.123 PRESSAVG: 478760 -14.8631 -93.4631 29.5059 -132.725 221.089 130.755 45.4966 134.571 -4.51178 GPRESSAVG: 478760 -15.4156 -87.7852 29.6579 -137.054 211.351 135.583 49.6371 137.168 4.34478 TIMING: 478760 CPU: 1527, 0.00310608/step Wall: 1527, 0.00310607/step, 0.0183258 hours remaining, 238.664062 MB of memory in use. ENERGY: 478760 4012.2611 20573.7337 14627.1436 250.5050 -203115.0342 2905.0880 118.8495 0.0000 52401.2498 -108226.2034 301.1507 -160627.4532 -107858.9524 300.6338 217.8921 246.9263 763076.3865 67.2379 66.7601 PRESSURE: 478800 -391.19 -189.19 -193.478 -240.071 322.554 -143.064 -218.656 -212.432 116.652 GPRESSURE: 478800 -255.67 -100.025 -197.541 -224.588 312.03 -94.0775 -79.0294 -358.531 75.9837 PRESSAVG: 478800 -114.614 3.62533 50.9448 -68.6856 17.4673 74.8619 46.4963 -7.73218 25.679 GPRESSAVG: 478800 -106.659 6.5112 50.8824 -65.555 19.2597 79.9576 43.5542 -12.7987 16.8521 TIMING: 478800 CPU: 1527.13, 0.00313466/step Wall: 1527.13, 0.00313466/step, 0.0184597 hours remaining, 238.664062 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: 478800 4014.6195 20529.1462 14612.9740 262.3731 -203478.1090 3243.5416 114.5756 0.0000 52465.6016 -108235.2775 301.5205 -160700.8790 -107872.3766 300.4322 16.0053 44.1146 762972.5342 -23.8225 -23.5157 PRESSURE: 478840 -142.432 137.758 274.873 153.535 -516.015 156.754 211.541 121.59 -147.935 GPRESSURE: 478840 -155.019 159.683 269.67 188.894 -510.508 185.304 133.876 199.717 -70.9248 PRESSAVG: 478840 -77.1009 52.5527 77.7774 35.9946 73.3345 76.6214 29.7495 24.6456 24.6693 GPRESSAVG: 478840 -81.8655 47.5478 80.7048 35.0584 69.7435 75.9363 28.0581 26.2699 33.1 TIMING: 478840 CPU: 1527.25, 0.00313374/step Wall: 1527.25, 0.00313374/step, 0.0184194 hours remaining, 238.652344 MB of memory in use. ENERGY: 478840 3931.5580 20497.0109 14578.2625 231.9592 -202639.9448 2558.0337 110.0468 0.0000 52436.7768 -108296.2969 301.3549 -160733.0737 -107923.5539 300.5848 -268.7940 -245.4842 764545.4164 6.9676 6.9927 PRESSURE: 478880 -324.666 -96.1798 -283.882 -45.8202 49.5308 20.3666 -339.162 20.8357 -13.9235 GPRESSURE: 478880 -221.87 -104.291 -170.43 -141.786 76.6854 -33.6996 -198.376 139.647 -43.3911 PRESSAVG: 478880 -69.5384 -64.525 26.7228 -32.0664 124.717 21.7938 -34.0808 12.4781 -42.8618 GPRESSAVG: 478880 -66.513 -74.553 25.1857 -37.8151 129.555 17.0467 -24.5018 9.03796 -47.8073 TIMING: 478880 CPU: 1527.38, 0.00313996/step Wall: 1527.38, 0.00313996/step, 0.0184211 hours remaining, 238.652344 MB of memory in use. ENERGY: 478880 4072.4006 20427.8794 14579.3051 230.1921 -202899.0214 2873.4597 104.4063 0.0000 52376.5302 -108234.8480 301.0086 -160611.3782 -107865.7081 300.4624 -96.3530 -62.8584 764141.6771 4.1055 5.0782 PRESSURE: 478920 -133.691 -82.9773 203.386 -32.4371 45.1282 13.8143 178.701 -92.8121 -36.2578 GPRESSURE: 478920 -78.2953 17.537 168.874 29.3734 21.6699 87.6791 53.0571 -146.558 17.0232 PRESSAVG: 478920 -109.407 -58.5062 81.5098 -2.26704 113.413 19.0167 28.0479 -31.0496 -62.8554 GPRESSAVG: 478920 -112.004 -46.2937 74.5449 3.61091 113.302 20.1499 25.9203 -27.3843 -60.3521 TIMING: 478920 CPU: 1527.5, 0.00312123/step Wall: 1527.5, 0.00312123/step, 0.0182766 hours remaining, 238.652344 MB of memory in use. ENERGY: 478920 3935.0967 20650.5324 14624.4937 243.6304 -202748.1024 2660.1665 128.1603 0.0000 52333.1241 -108172.8983 300.7592 -160506.0224 -107811.3670 300.4683 -41.6068 -13.2008 765276.1777 -19.6163 -19.6846 PRESSURE: 478960 199.276 -81.7288 179.064 -37.9911 77.3268 7.57804 162.423 -109.604 -268.331 GPRESSURE: 478960 216.374 -160.49 220.313 -81.2013 137.675 29.2885 75.3595 -150.919 -256.541 PRESSAVG: 478960 -18.926 -37.3922 -19.1512 10.2751 -122.121 7.19854 -34.5147 -103.493 24.6742 GPRESSAVG: 478960 -17.9397 -37.7216 -16.5312 8.91409 -118.692 10.9365 -38.4387 -100.321 20.5327 TIMING: 478960 CPU: 1527.63, 0.00312303/step Wall: 1527.63, 0.00312303/step, 0.0182524 hours remaining, 238.664062 MB of memory in use. ENERGY: 478960 4033.3828 20618.3817 14538.1819 273.2250 -203375.5877 3148.6247 121.4493 0.0000 52445.2593 -108197.0831 301.4036 -160642.3424 -107836.5914 300.6047 2.7573 32.5029 763285.0622 -38.7909 -38.6996 PRESSURE: 479000 191.645 -20.5329 45.7735 14.2458 -136.674 -143.194 53.2347 -217.975 112.892 GPRESSURE: 479000 232.294 91.3636 153.017 108.959 -105.428 -92.3559 20.9056 -148.454 94.576 PRESSAVG: 479000 81.8338 -5.23338 -99.1507 37.3302 120.55 44.9872 -107.426 -53.5834 -41.5744 GPRESSAVG: 479000 79.2565 -6.61202 -85.3796 44.5762 118.516 49.2812 -108.403 -68.7568 -38.1966 TIMING: 479000 CPU: 1527.76, 0.00317403/step Wall: 1527.76, 0.00317403/step, 0.0185152 hours remaining, 238.664062 MB of memory in use. ENERGY: 479000 4047.3133 20670.4657 14600.9258 245.0002 -202753.2899 2848.2252 115.1415 0.0000 52019.5094 -108206.7089 298.9568 -160226.2183 -107851.5197 300.8008 55.9544 73.8139 762641.4640 53.6033 53.1920 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 -342.929 -151.656 112.934 -143.882 -151.684 221.49 153.482 272.592 23.6668 GPRESSURE: 479040 -305.991 -201.989 98.1741 -127.227 -137.554 218.986 60.2309 171.101 52.7396 PRESSAVG: 479040 -25.311 -21.9493 5.95919 -1.44092 66.7017 -29.5596 44.0733 -46.5049 2.91184 GPRESSAVG: 479040 -24.4899 -22.671 -7.30775 -4.41635 64.3251 -30.9316 32.5679 -36.7087 4.57271 TIMING: 479040 CPU: 1527.97, 0.00527269/step Wall: 1527.97, 0.00527269/step, 0.0306988 hours remaining, 238.664062 MB of memory in use. ENERGY: 479040 4044.0545 20645.3071 14550.5664 261.6660 -202480.6789 2492.7789 115.8974 0.0000 52168.4344 -108201.9742 299.8127 -160370.4086 -107834.1893 300.0629 -156.9821 -130.2683 764322.7186 14.7675 14.8026 PRESSURE: 479080 -335.434 -146.1 -134.371 -153.574 154.055 -159.17 -110.251 46.4864 84.4143 GPRESSURE: 479080 -212.712 -86.6371 -74.3741 -137.237 102.449 -33.1789 20.3032 134.723 69.7924 PRESSAVG: 479080 57.2082 3.48565 -26.3577 2.67302 -60.7909 -57.4813 1.32796 92.5313 -58.5191 GPRESSAVG: 479080 59.2176 -2.77231 -26.7411 7.72518 -62.0893 -50.9362 19.8355 92.9727 -59.0764 TIMING: 479080 CPU: 1528.09, 0.00311215/step Wall: 1528.09, 0.00311215/step, 0.0180851 hours remaining, 238.664062 MB of memory in use. ENERGY: 479080 4068.3209 20645.2449 14565.7817 240.4862 -202731.2444 2728.5874 128.3146 0.0000 52170.6374 -108183.8713 299.8254 -160354.5086 -107817.3107 300.2350 -32.3214 -13.4902 764515.4511 -20.7006 -20.6494 PRESSURE: 479120 -168.635 208.253 180.764 155.44 -56.0605 -4.7827 211.399 230.545 203.914 GPRESSURE: 479120 -114.728 199.326 106.716 66.3251 -70.5522 14.069 111.386 93.117 244.83 PRESSAVG: 479120 -94.2975 -15.6909 87.8493 -48.8151 -43.6297 -165.972 120.875 57.8627 36.4628 GPRESSAVG: 479120 -98.2251 -13.5811 97.6932 -56.5354 -38.1337 -176.874 100.633 53.3044 35.3488 TIMING: 479120 CPU: 1528.22, 0.00313947/step Wall: 1528.22, 0.00313947/step, 0.0182089 hours remaining, 238.664062 MB of memory in use. ENERGY: 479120 3971.5298 20804.8075 14476.2804 244.3856 -203040.9188 3079.7104 118.7678 0.0000 52096.4034 -108249.0339 299.3987 -160345.4373 -107894.7271 300.2302 -6.9271 19.8500 764149.4832 -33.8215 -33.6700 PRESSURE: 479160 85.9298 -156.557 198.442 -201 279.561 -258.145 150.835 -101.828 -50.4256 GPRESSURE: 479160 161.391 -66.0999 226.94 -193.366 274.632 -297.128 69.5045 -86.3715 -56.7228 PRESSAVG: 479160 34.2527 2.34205 0.446398 -56.4762 80.7327 -186.392 -3.48658 21.7843 -78.246 GPRESSAVG: 479160 33.9771 13.3883 -6.86002 -63.1326 83.0812 -183.477 16.9675 18.1612 -80.4676 TIMING: 479160 CPU: 1528.34, 0.00313247/step Wall: 1528.34, 0.00313247/step, 0.0181335 hours remaining, 238.664062 MB of memory in use. ENERGY: 479160 4036.8564 20823.1119 14542.7400 241.7243 -203009.7254 2835.2458 108.7981 0.0000 52225.1246 -108196.1244 300.1385 -160421.2490 -107846.4902 300.9651 105.0217 126.4335 762676.7963 12.2465 12.1969 PRESSURE: 479200 -201.238 154.365 209.412 103.536 183.262 -6.09946 128.863 81.8784 58.6587 GPRESSURE: 479200 -152.062 222.44 235.235 -115.987 167.777 10.2976 56.4879 18.6895 103.288 PRESSAVG: 479200 -18.6383 -15.4063 145.338 -55.7136 87.4799 -17.659 69.5301 95.6638 21.5595 GPRESSAVG: 479200 -16.0719 -27.2113 145.942 -50.0443 81.5666 -14.0427 59.7818 107.69 25.3854 TIMING: 479200 CPU: 1528.47, 0.00314108/step Wall: 1528.47, 0.00314108/step, 0.0181485 hours remaining, 238.664062 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: 479200 4007.3206 20787.5442 14597.0451 247.5071 -203170.7510 3039.6272 115.2047 0.0000 52201.0610 -108175.4411 300.0002 -160376.5021 -107814.3882 300.7459 13.5607 39.6678 762411.0645 30.1337 30.2933 PRESSURE: 479240 -17.6187 -98.3135 3.66343 -144.022 -28.7184 167.872 43.5422 135.186 -366.656 GPRESSURE: 479240 -24.827 -93.8619 150.385 -35.2956 36.1682 51.908 6.7678 134.34 -352.545 PRESSAVG: 479240 -21.088 88.6887 21.9304 43.6936 -15.4418 -105.407 -9.10294 -77.6201 58.5202 GPRESSAVG: 479240 -25.8913 95.9732 29.4682 39.883 -11.4488 -115.346 -8.41825 -80.9347 60.4083 TIMING: 479240 CPU: 1528.59, 0.00311331/step Wall: 1528.59, 0.00311331/step, 0.0179534 hours remaining, 238.664062 MB of memory in use. ENERGY: 479240 4040.3375 20710.4685 14614.3248 247.4242 -202977.5841 2718.6095 119.3169 0.0000 52354.7961 -108172.3065 300.8837 -160527.1026 -107807.8641 300.6820 -137.6643 -113.7345 762496.1224 7.3302 7.6894 PRESSURE: 479280 -148.448 150.341 -187.999 70.3435 -232.654 163.253 -62.4929 59.5024 -408.709 GPRESSURE: 479280 -137.773 108.205 -163.742 20.9939 -194.596 143.68 -80.7588 78.4864 -376.921 PRESSAVG: 479280 -55.6322 -20.1974 -75.7313 -85.2156 146.325 113.879 23.5929 32.2053 3.91627 GPRESSAVG: 479280 -52.7015 -15.4561 -82.8587 -85.1425 147.301 121.336 20.6608 29.0399 -0.667846 TIMING: 479280 CPU: 1528.72, 0.00309247/step Wall: 1528.72, 0.00309247/step, 0.0177989 hours remaining, 238.664062 MB of memory in use. ENERGY: 479280 4026.6152 20453.7874 14635.2779 243.9580 -202505.4611 2543.2061 128.2396 0.0000 52259.0264 -108215.3506 300.3333 -160474.3770 -107853.0984 300.5943 -263.2705 -236.4300 763105.0159 31.5364 31.3106 PRESSURE: 479320 -2.04921 127.694 -189.775 82.929 -230.529 71.6131 -98.8969 -75.3406 -240.666 GPRESSURE: 479320 29.4508 154.123 -110.919 2.53377 -141.2 85.5568 -131.94 -88.1044 -269.882 PRESSAVG: 479320 -45.1612 57.9115 -28.4532 -10.3057 16.9123 54.6445 76.3373 -77.888 56.0897 GPRESSAVG: 479320 -46.7292 51.3911 -29.3276 -7.65894 14.5332 50.7595 80.3773 -78.5823 61.4813 TIMING: 479320 CPU: 1528.84, 0.00311941/step Wall: 1528.84, 0.00311941/step, 0.0179193 hours remaining, 238.664062 MB of memory in use. ENERGY: 479320 4088.5191 20487.4369 14580.4995 260.3917 -202564.4834 2567.3263 127.8630 0.0000 52287.0872 -108165.3596 300.4946 -160452.4469 -107792.4633 299.9426 -157.7479 -127.2104 764531.6452 9.2803 9.7618 PRESSURE: 479360 -200.575 -270.063 -2.02113 -246.14 161.275 -33.6584 30.8225 -92.6878 81.1512 GPRESSURE: 479360 -190.944 -92.8494 28.907 -220.786 173.591 -43.1911 85.3105 -27.4325 141.314 PRESSAVG: 479360 -93.4305 49.5181 -33.7247 38.3175 71.3169 -15.4301 33.7511 -114.232 -4.89099 GPRESSAVG: 479360 -86.0908 54.9707 -32.6875 33.8527 69.0848 -13.3477 34.731 -108.042 -10.012 TIMING: 479360 CPU: 1528.97, 0.0031117/step Wall: 1528.97, 0.0031117/step, 0.0178404 hours remaining, 238.664062 MB of memory in use. ENERGY: 479360 4072.0444 20670.2322 14502.6323 239.5733 -203043.7610 2905.0745 111.4125 0.0000 52314.6596 -108228.1323 300.6531 -160542.7919 -107861.8298 300.9577 13.9502 41.3205 762665.0710 -9.0015 -9.0060 PRESSURE: 479400 -24.7703 -62.2284 8.22563 -30.4659 73.8795 -104.125 -28.0578 -65.282 -280.486 GPRESSURE: 479400 -59.7778 -179.926 -32.6702 -92.2338 141.399 -95.2528 -7.80584 -185.916 -211.459 PRESSAVG: 479400 31.8427 -24.6854 95.6147 14.2657 -29.8403 -13.8558 87.9746 -25.3483 34.6839 GPRESSAVG: 479400 28.742 -30.5704 96.0257 17.12 -26.7455 -22.4887 86.4665 -29.6423 35.0339 TIMING: 479400 CPU: 1529.09, 0.00310578/step Wall: 1529.09, 0.00310578/step, 0.0177719 hours remaining, 238.664062 MB of memory in use. ENERGY: 479400 4084.4608 20491.0631 14566.8832 238.7623 -203029.2939 2997.7425 122.3780 0.0000 52236.8456 -108291.1585 300.2059 -160528.0041 -107932.0785 300.3124 -77.1256 -43.2796 762532.4780 12.2288 12.3435 PRESSURE: 479440 -11.6276 -205.331 167.25 -167.094 33.8739 -254.058 78.6925 -156.074 197.626 GPRESSURE: 479440 51.1041 -169.778 182.99 -127.358 68.9236 -131.18 73.9058 -55.9641 165.561 PRESSAVG: 479440 52.6275 -22.0747 23.6195 11.1571 -44.7124 -80.102 -39.656 -17.1941 77.949 GPRESSAVG: 479440 50.5707 -22.3771 25.83 7.46984 -45.8899 -71.6374 -44.1676 -14.5695 81.3326 TIMING: 479440 CPU: 1529.22, 0.00314119/step Wall: 1529.22, 0.00314119/step, 0.0179397 hours remaining, 238.664062 MB of memory in use. ENERGY: 479440 3994.4246 20585.6432 14571.1262 237.7332 -202974.7809 2979.9930 116.7323 0.0000 52247.9293 -108241.1992 300.2696 -160489.1284 -107879.5452 300.6753 73.2908 95.1963 763356.8913 28.6214 28.6711 PRESSURE: 479480 105.519 -38.3629 283.485 -4.0994 -142.794 110.494 179.962 160.008 180.999 GPRESSURE: 479480 118.441 -67.1727 268.323 35.0294 -22.626 -14.998 164.632 366.877 147.41 PRESSAVG: 479480 -104.242 -26.6751 189.5 14.8401 23.1545 -41.26 94.7536 27.8996 -29.3676 GPRESSAVG: 479480 -103.399 -30.2701 189.975 19.6044 26.1546 -46.801 99.6388 30.6011 -32.8381 TIMING: 479480 CPU: 1529.34, 0.00312312/step Wall: 1529.34, 0.00312312/step, 0.0178018 hours remaining, 238.664062 MB of memory in use. ENERGY: 479480 3961.0636 20546.1794 14581.1134 237.0463 -202436.4743 2593.1961 119.0232 0.0000 52112.9349 -108285.9174 299.4938 -160398.8523 -107917.8296 299.9444 47.9078 81.0752 764257.8827 -36.8184 -36.6942 PRESSURE: 479520 -208.556 -104.978 16.4273 -87.145 -344.95 43.5135 -95.5321 114.479 83.049 GPRESSURE: 479520 -165.339 -118.246 35.1214 -80.8462 -339.967 123.497 -24.6608 130.556 106.011 PRESSAVG: 479520 -51.548 2.81303 133.836 33.3311 -81.6783 95.8498 15.1345 160.864 -1.3837 GPRESSAVG: 479520 -53.5617 0.93249 125.322 28.741 -85.601 110.216 17.1173 153.159 3.3776 TIMING: 479520 CPU: 1529.46, 0.00310305/step Wall: 1529.46, 0.00310305/step, 0.0176529 hours remaining, 238.664062 MB of memory in use. ENERGY: 479520 4053.8754 20596.4156 14529.1323 243.5129 -202841.1839 2761.8370 118.9377 0.0000 52371.1172 -108166.3560 300.9775 -160537.4732 -107803.6575 300.1442 -156.8190 -133.0981 763461.4068 -44.8700 -45.2617 PRESSURE: 479560 -225.808 -117.835 -38.1063 -146.174 -107.28 177.405 -78.8611 105.523 -5.90971 GPRESSURE: 479560 -192.981 -164.11 -53.22 -74.8185 -102.112 148.268 -169.868 -31.223 39.3599 PRESSAVG: 479560 -4.24743 -66.5541 9.29311 -68.9707 112.215 29.6223 -70.293 34.6613 -61.3646 GPRESSAVG: 479560 -3.7527 -73.4875 15.1042 -55.7908 113.882 13.8745 -68.7502 38.2641 -62.9104 TIMING: 479560 CPU: 1529.59, 0.0031228/step Wall: 1529.59, 0.0031228/step, 0.0177306 hours remaining, 238.664062 MB of memory in use. ENERGY: 479560 3973.2738 20589.0473 14554.5351 233.7560 -202591.9393 2595.1622 122.2926 0.0000 52357.8638 -108166.0085 300.9014 -160523.8723 -107808.6670 301.2159 -112.9993 -85.2445 763025.9232 15.5344 15.7397 PRESSURE: 479600 -131.322 -35.1979 -69.3928 -102.836 -404.253 91.1405 -66.8907 -15.7775 99.3111 GPRESSURE: 479600 -118.361 -3.42284 -184.168 -72.8591 -242.087 73.8699 -11.9213 50.3894 18.5891 PRESSAVG: 479600 -55.8285 -60.6651 -58.4711 -119.583 74.8148 54.472 -64.6223 -37.5241 0.0732818 GPRESSAVG: 479600 -56.9982 -52.4717 -61.7141 -125.618 79.7467 56.4835 -73.9097 -33.3677 -2.28685 TIMING: 479600 CPU: 1529.71, 0.00310225/step Wall: 1529.71, 0.00310225/step, 0.0175794 hours remaining, 238.664062 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: 479600 3991.7359 20466.1933 14628.4381 247.5850 -202445.4687 2584.6655 124.1130 0.0000 52288.5037 -108114.2343 300.5027 -160402.7380 -107736.1390 300.4058 -145.4215 -113.9531 762847.9493 6.3532 6.8206 PRESSURE: 479640 -164.444 -18.3046 1.0943 -109.016 -368.097 -115.676 66.0307 -213.196 -257.753 GPRESSURE: 479640 -68.5354 -46.1891 -87.2843 -98.4723 -348.188 -119.844 -4.45083 -136.157 -298.924 PRESSAVG: 479640 -44.7449 112.867 -30.125 34.0895 -103.658 26.0028 -7.88964 -70.5293 23.0484 GPRESSAVG: 479640 -43.7984 122.774 -37.2903 26.4244 -103.496 36.8152 -4.12963 -74.7133 21.0281 TIMING: 479640 CPU: 1529.84, 0.0031232/step Wall: 1529.84, 0.0031232/step, 0.0176634 hours remaining, 238.664062 MB of memory in use. ENERGY: 479640 4027.0053 20429.4951 14652.6330 248.5551 -202639.4274 2561.0977 122.3173 0.0000 52505.5394 -108092.7843 301.7501 -160598.3237 -107730.2902 300.2407 -263.4316 -238.5491 762968.1257 -41.7847 -42.0887 PRESSURE: 479680 -223.889 207.011 89.8882 104.685 -208.305 165.089 176.37 117.565 85.4742 GPRESSURE: 479680 -126.041 207.979 -24.7515 118.828 -196.59 252.683 189.141 65.366 78.5721 PRESSAVG: 479680 -10.7349 47.9592 -127.687 -54.4651 23.2035 130.394 -42.1992 61.8805 -36.8199 GPRESSAVG: 479680 -12.311 39.0576 -128.566 -45.7846 23.0092 129.403 -33.047 57.388 -34.9805 TIMING: 479680 CPU: 1529.96, 0.00311784/step Wall: 1529.96, 0.00311784/step, 0.0175985 hours remaining, 238.664062 MB of memory in use. ENERGY: 479680 3989.3315 20573.0663 14586.6294 234.9365 -202612.7350 2707.2281 132.7619 0.0000 52309.0410 -108079.7402 300.6208 -160388.7812 -107719.2234 299.9615 -115.5731 -81.3531 762697.7286 -8.1171 -8.0941 PRESSURE: 479720 43.0664 -13.614 -166.249 -109.796 406.704 37.1288 -87.4137 47.8042 -5.65848 GPRESSURE: 479720 -20.807 -45.8728 -87.8499 -171.89 463.279 44.5089 -121.147 -71.0387 75.5217 PRESSAVG: 479720 -8.21933 109.968 6.27712 6.76881 36.9683 72.927 77.8297 48.1662 18.9998 GPRESSAVG: 479720 -4.14118 108.453 15.4043 9.62552 33.0729 66.5137 67.0927 43.9472 17.667 TIMING: 479720 CPU: 1530.09, 0.00311335/step Wall: 1530.09, 0.00311335/step, 0.0175385 hours remaining, 238.664062 MB of memory in use. ENERGY: 479720 4035.0203 20692.3006 14642.2806 236.4030 -202902.5253 2653.8460 128.8652 0.0000 52326.9193 -108186.8904 300.7235 -160513.8097 -107823.7502 300.9266 148.0373 172.6645 761956.0154 15.9163 15.5329 PRESSURE: 479760 -183.419 -214.253 -200.528 -316.907 -271.571 40.3243 -127.216 15.7482 108.217 GPRESSURE: 479760 -154.029 -110.157 -156.864 -230.209 -214.579 -10.1088 -135.382 111.635 115.991 PRESSAVG: 479760 13.1786 -11.6083 -58.1264 -114.452 11.018 -74.0839 36.0276 -73.1361 30.5545 GPRESSAVG: 479760 6.84128 -15.9809 -52.0753 -117.726 18.6981 -74.6311 31.4134 -67.2599 30.1365 TIMING: 479760 CPU: 1530.21, 0.00310732/step Wall: 1530.21, 0.00310732/step, 0.0174701 hours remaining, 238.664062 MB of memory in use. ENERGY: 479760 3972.0073 20566.0596 14591.9340 238.3810 -202699.7981 2818.8312 113.5556 0.0000 52250.8680 -108148.1615 300.2865 -160399.0294 -107774.6963 300.5594 -115.5912 -84.2059 763295.2331 18.2504 18.5586 PRESSURE: 479800 -402.434 -123.193 35.8491 -157.638 -266.05 -63.0097 31.4013 -135.21 -201.746 GPRESSURE: 479800 -410.856 -209.628 39.8753 -114.19 -231.865 -31.3436 72.4941 -53.3226 -156.429 PRESSAVG: 479800 -115.405 -123.688 -75.414 -197.879 82.9377 -63.9883 -43.5631 -100.274 6.4003 GPRESSAVG: 479800 -105.057 -117.882 -79.1524 -206.777 71.8428 -68.5817 -42.5676 -91.6464 8.67317 TIMING: 479800 CPU: 1530.34, 0.00309384/step Wall: 1530.34, 0.00309385/step, 0.0173599 hours remaining, 238.664062 MB of memory in use. ENERGY: 479800 3941.3728 20765.0011 14584.9286 238.1630 -202641.7990 2575.7187 110.8506 0.0000 52181.5345 -108244.2296 299.8880 -160425.7641 -107887.8351 300.4690 -290.0765 -266.3834 764448.1305 -8.6888 -8.1804 PRESSURE: 479840 -148.361 -130.623 -154.524 -67.0266 -28.0513 24.2526 -216.76 -86.4584 -259.042 GPRESSURE: 479840 -191.324 -148.65 -207.166 -40.3454 -24.9617 97.4646 -142.908 -80.3157 -136.697 PRESSAVG: 479840 -84.0607 -122.144 -4.51497 -108.236 77.5473 70.3451 -43.528 -27.549 -17.3675 GPRESSAVG: 479840 -94.4269 -119.707 -3.15076 -109.502 81.3775 75.2747 -36.5157 -30.8542 -12.5044 TIMING: 479840 CPU: 1530.46, 0.00313355/step Wall: 1530.46, 0.00313355/step, 0.0175479 hours remaining, 238.664062 MB of memory in use. ENERGY: 479840 4007.3705 20506.9288 14635.3856 229.1382 -202761.2494 2689.7757 113.9090 0.0000 52434.2328 -108144.5089 301.3403 -160578.7417 -107772.3034 299.9687 -145.1512 -117.6611 763385.9082 -7.9603 -8.5179 PRESSURE: 479880 -51.1957 68.6671 210.86 170.75 -134.754 1.87816 148.883 -101.283 45.3407 GPRESSURE: 479880 -29.7784 -61.8399 185.36 160.613 -16.3626 -115.396 198.097 -256.646 -5.57043 PRESSAVG: 479880 78.3673 -177.471 129.144 -92.3568 69.2513 -109.778 64.369 -214.009 -34.9815 GPRESSAVG: 479880 87.5896 -184.727 127.993 -92.082 67.8376 -112.819 68.5198 -221.21 -41.4144 TIMING: 479880 CPU: 1530.59, 0.00312074/step Wall: 1530.59, 0.00312074/step, 0.0174415 hours remaining, 238.664062 MB of memory in use. ENERGY: 479880 4032.2393 20604.1699 14594.7021 247.5098 -202738.0111 2715.7454 125.6998 0.0000 52255.8904 -108162.0545 300.3153 -160417.9449 -107801.6390 300.3739 -46.8697 -17.2371 763512.4333 37.5457 38.0042 PRESSURE: 479920 -202.391 -98.3541 -211.793 -35.8938 -148.3 181.062 -155.125 92.1287 114.301 GPRESSURE: 479920 -124.42 -34.5245 -245.098 18.1 -131.179 131.95 -15.484 236.964 97.9159 PRESSAVG: 479920 -2.64404 11.3477 -21.546 100.579 62.0659 -4.00721 -19.5584 -102.226 -65.4828 GPRESSAVG: 479920 -11.8924 29.5166 -26.1691 110.549 66.9257 -7.19451 -19.0071 -86.438 -61.3692 TIMING: 479920 CPU: 1530.71, 0.00309902/step Wall: 1530.71, 0.00309902/step, 0.0172856 hours remaining, 238.664062 MB of memory in use. ENERGY: 479920 4012.9024 20649.0361 14634.5839 247.6454 -202688.0586 2609.4357 117.0878 0.0000 52124.2004 -108293.1670 299.5585 -160417.3674 -107919.6252 299.6084 -78.7966 -52.5611 764392.9786 -2.0203 -2.1120 PRESSURE: 479960 -522.956 -106.346 12.4709 -87.8644 -233.551 -174.728 50.6953 -204.711 272.623 GPRESSURE: 479960 -454.684 -76.6123 72.5198 -2.14169 -158.724 -158.42 -29.2685 -156.652 209.532 PRESSAVG: 479960 -51.3217 -75.6888 4.8595 -33.0654 38.5931 -26.1414 64.4151 -78.2713 -12.0793 GPRESSAVG: 479960 -44.4928 -91.8425 11.0637 -33.8548 32.8164 -27.2085 54.4176 -92.3443 -13.2233 TIMING: 479960 CPU: 1530.83, 0.00310755/step Wall: 1530.83, 0.00310754/step, 0.0172987 hours remaining, 238.664062 MB of memory in use. ENERGY: 479960 4042.1911 20482.2173 14638.0092 222.6835 -202764.5664 2696.4663 121.7652 0.0000 52180.8904 -108380.3434 299.8843 -160561.2338 -108020.7439 299.4420 -161.2948 -134.6254 764002.9254 -8.2693 -8.2999 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: 480000 -0.739103 -126.746 159.136 -131.159 -220.603 -38.8975 173.1 -0.242761 -135.417 GPRESSURE: 480000 -16.4425 -118.62 165.157 -237.136 -169.998 91.4952 191.698 -219.142 -74.5296 PRESSAVG: 480000 -3.05862 -7.9704 -56.6113 -2.53258 -43.2789 -37.0895 -32.4935 -35.2221 36.6886 GPRESSAVG: 480000 -9.34982 3.86445 -61.1726 -11.6436 -38.522 -26.8235 -22.3802 -26.566 38.7406 TIMING: 480000 CPU: 1531.03, 0.00500851/step Wall: 1531.03, 0.00500851/step, 0.0278251 hours remaining, 238.664062 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: 480000 4035.9594 20770.8703 14633.3826 254.1135 -202754.3142 2687.6934 118.1929 0.0000 51876.6698 -108377.4324 298.1359 -160254.1022 -108024.4587 299.6261 -118.9197 -86.9901 763840.2424 -3.2163 -3.0437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 PRESSURE: 480040 -124.266 137.246 -12.1708 146.984 64.5064 102.53 -68.1835 175.197 162.097 GPRESSURE: 480040 -64.7509 -2.98066 18.1928 -24.2806 122.75 89.6067 -73.3526 114.608 120.56 PRESSAVG: 480040 -25.6782 -16.5475 127.067 -17.2226 29.707 -33.1636 107.967 19.5672 -42.6329 GPRESSAVG: 480040 -16.0497 -27.3408 127.155 -13.9122 22.152 -44.7714 110.147 12.6551 -45.1497 TIMING: 480040 CPU: 1531.17, 0.00345172/step Wall: 1531.17, 0.00345171/step, 0.0191378 hours remaining, 238.664062 MB of memory in use. ENERGY: 480040 3991.5612 20550.8913 14644.3486 243.1845 -202893.5548 2871.2310 119.0118 0.0000 51960.0384 -108513.2881 298.6151 -160473.3265 -108157.5034 299.8005 34.1126 59.5198 763458.4299 -12.8680 -13.0158 PRESSURE: 480080 -62.8942 9.67867 -148.946 38.9201 -331.407 -35.5341 -214.428 8.2753 -406.152 GPRESSURE: 480080 -1.65988 119.863 -110.024 96.0943 -365.212 -89.9465 -139.044 109.387 -363.817 PRESSAVG: 480080 81.9296 -46.4963 -47.5257 -21.0801 -58.428 -79.7309 -122.614 -1.93698 3.82599 GPRESSAVG: 480080 72.5823 -35.3216 -31.6162 -24.3677 -50.0056 -77.8713 -142.087 8.56097 4.62603 TIMING: 480080 CPU: 1531.3, 0.00315807/step Wall: 1531.3, 0.00315808/step, 0.0174747 hours remaining, 238.664062 MB of memory in use. ENERGY: 480080 4074.0767 20528.2183 14628.8330 231.7076 -202762.9151 2544.0669 115.9593 0.0000 52140.6450 -108499.4082 299.6530 -160640.0532 -108131.3580 299.4223 -266.8175 -243.5628 764836.0015 9.1092 9.0676 PRESSURE: 480120 -12.9476 193.531 404.216 218.845 147.426 -53.4437 353.221 -20.5064 31.2627 GPRESSURE: 480120 103.873 161.662 378.774 185.134 154.207 -69.0271 186.816 31.5759 -20.1512 PRESSAVG: 480120 -96.7959 -42.9335 144.56 -12.5835 -3.25879 34.5159 90.9864 71.4293 -21.5496 GPRESSAVG: 480120 -87.8665 -43.7906 131.487 -14.9389 -8.73722 37.1977 106.733 59.9479 -24.065 TIMING: 480120 CPU: 1531.42, 0.00311091/step Wall: 1531.42, 0.00311091/step, 0.0171791 hours remaining, 238.664062 MB of memory in use. ENERGY: 480120 3974.5712 20518.6707 14595.2654 259.4387 -203014.0583 2902.7374 107.2718 0.0000 52133.5253 -108522.5779 299.6121 -160656.1032 -108165.1082 299.1557 55.2471 79.3096 764231.3730 -40.5347 -40.2229 PRESSURE: 480160 215.241 -30.7991 39.607 36.3744 313.678 -56.8374 -11.0799 -74.0069 445.589 GPRESSURE: 480160 168.247 46.6808 2.75354 54.1437 436.356 -35.3779 59.1788 -93.7821 465.14 PRESSAVG: 480160 1.62877 3.71206 81.0865 43.9992 59.3397 32.3034 26.8303 43.4962 -24.5009 GPRESSAVG: 480160 -2.89079 1.19921 91.7727 54.1579 61.2727 32.0541 27.2108 48.0996 -23.2081 TIMING: 480160 CPU: 1531.55, 0.00310964/step Wall: 1531.55, 0.00310964/step, 0.0171376 hours remaining, 238.664062 MB of memory in use. ENERGY: 480160 3885.1237 20552.4788 14579.4636 223.1231 -203287.6948 3098.5345 114.2135 0.0000 52344.8638 -108489.8938 300.8267 -160834.7576 -108115.5991 299.3201 324.8362 356.5809 762045.3679 12.1558 11.7246 PRESSURE: 480200 207.568 -23.2582 -2.23774 61.0044 286.905 72.8503 -36.4797 24.6872 362.065 GPRESSURE: 480200 180.586 -156.688 -85.5722 84.2194 241.511 1.48864 -23.7595 -22.0864 507.363 PRESSAVG: 480200 26.5911 -6.43699 77.4193 77.3269 46.1104 -40.2409 44.5188 -69.2516 20.0422 GPRESSAVG: 480200 25.4197 -12.4182 66.0421 73.7121 45.2821 -43.0759 50.2208 -73.7312 22.8024 TIMING: 480200 CPU: 1531.67, 0.00312046/step Wall: 1531.67, 0.00312046/step, 0.0171625 hours remaining, 238.664062 MB of memory in use. ENERGY: 480200 3826.7954 20606.4245 14581.7189 253.9743 -202931.7685 2937.3306 115.3728 0.0000 52098.1662 -108511.9858 299.4089 -160610.1520 -108144.8026 299.4934 285.5129 309.8200 762408.6414 30.9145 31.1681 PRESSURE: 480240 134.234 -81.9934 174.64 -14.0011 -235.336 -309.043 125.836 -367.201 24.4037 GPRESSURE: 480240 70.281 -42.2464 110.434 45.7918 -131.78 -208.064 63.0034 -236.721 71.3704 PRESSAVG: 480240 10.0033 -28.7966 16.4848 45.0914 15.9478 53.5517 -30.1051 6.45529 73.3972 GPRESSAVG: 480240 7.28477 -38.4488 17.5003 57.976 20.2031 58.2854 -42.0088 12.2972 70.876 TIMING: 480240 CPU: 1531.8, 0.00312878/step Wall: 1531.8, 0.00312878/step, 0.0171735 hours remaining, 238.664062 MB of memory in use. ENERGY: 480240 4009.1807 20584.2057 14594.4378 235.2222 -203024.7552 2826.1063 116.0208 0.0000 52121.4766 -108538.1048 299.5428 -160659.5815 -108182.8525 299.8493 -25.5659 3.2906 762999.6559 33.1161 32.7880 PRESSURE: 480280 -551.516 -84.0346 -36.8555 -44.1849 -254.058 130.119 -151.823 97.7797 -386.712 GPRESSURE: 480280 -544.796 -152.149 4.75608 -64.6162 -193.23 33.2311 -167.577 75.5107 -390.942 PRESSAVG: 480280 79.2136 -8.69113 57.9286 45.0303 14.8016 -30.4572 -25.5133 -66.7557 20.5057 GPRESSAVG: 480280 82.7391 1.67748 65.1242 30.0381 20.6597 -26.6851 -26.7712 -76.1519 14.6042 TIMING: 480280 CPU: 1531.92, 0.00309851/step Wall: 1531.92, 0.00309851/step, 0.016973 hours remaining, 238.664062 MB of memory in use. ENERGY: 480280 3970.8209 20633.1539 14576.7341 252.9645 -203056.8691 2646.4844 121.7167 0.0000 52329.2000 -108525.7946 300.7366 -160854.9945 -108157.3222 300.2474 -397.4287 -376.3225 763517.3027 38.1736 39.3343 LDB: ============= START OF LOAD BALANCING ============== 1545.12 LDB: ============== END OF LOAD BALANCING =============== 1545.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1545.12 PRESSURE: 480320 -14.7632 -38.6 50.5556 -44.3947 -163.639 -125.611 -53.5192 -140.791 -438.077 GPRESSURE: 480320 33.5364 -15.7131 103.018 -21.8035 -179.977 -158.96 45.6869 -222.843 -410.788 PRESSAVG: 480320 -23.5722 -108.613 141.034 -91.6116 -75.9338 -1.78309 28.6078 -38.439 -29.8149 GPRESSAVG: 480320 -24.053 -104.44 133.002 -87.5354 -88.4379 -9.7689 34.9781 -32.7581 -20.1088 TIMING: 480320 CPU: 1532.05, 0.00314156/step Wall: 1532.05, 0.00314156/step, 0.0171738 hours remaining, 239.804688 MB of memory in use. ENERGY: 480320 3950.4094 20579.8884 14530.0950 242.1193 -202802.0903 2774.0279 127.3337 0.0000 52048.0098 -108550.2067 299.1206 -160598.2165 -108191.9010 299.5511 -205.4929 -185.7430 764941.1903 -43.1070 -44.1999 PRESSURE: 480360 54.5205 -5.39126 143.151 -88.4992 -82.4695 -215.541 82.8252 -269.891 -140.979 GPRESSURE: 480360 4.77995 -165.973 46.5779 2.68325 13.5226 -236.239 39.2278 -209.659 -63.5809 PRESSAVG: 480360 -51.0927 65.4211 120.683 21.8546 48.4799 -115.664 32.6004 -148.493 -84.4744 GPRESSAVG: 480360 -53.3313 64.3276 121.097 23.5565 56.6213 -110.295 35.2488 -149.409 -88.27 TIMING: 480360 CPU: 1532.17, 0.00311013/step Wall: 1532.17, 0.00311013/step, 0.0169675 hours remaining, 240.007812 MB of memory in use. ENERGY: 480360 4026.3377 20514.5339 14562.2699 261.9744 -202966.1245 2849.9843 116.7234 0.0000 52082.0888 -108552.2122 299.3165 -160634.3010 -108189.5170 299.1766 -56.3092 -15.0928 764216.0731 -29.0291 -28.3267 LDB: ============= START OF LOAD BALANCING ============== 1545.43 LDB: Largest compute 6998 load 0.030444 is 15.5% of average load 0.196332 LDB: Average compute 0.004360 is 2.2% of average load 0.196332 LDB: TIME 1545.43 LOAD: AVG 0.196332 MAX 0.220772 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 240.008 MB LDB: TIME 1545.43 LOAD: AVG 0.196332 MAX 0.220772 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.078 MB LDB: TIME 1545.43 LOAD: AVG 0.196332 MAX 0.217432 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 240.078 MB LDB: ============== END OF LOAD BALANCING =============== 1545.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1545.44 PRESSURE: 480400 324.385 149.661 32.8969 48.6976 210.65 150.972 48.1705 41.7997 -270.512 GPRESSURE: 480400 349.87 109.416 110.977 1.63274 215.277 177.595 -45.9084 4.06434 -236.512 PRESSAVG: 480400 -0.188789 100.228 31.4723 1.18145 -57.4352 40.3235 18.2623 -54.8725 80.8985 GPRESSAVG: 480400 4.99886 94.9657 40.4092 -4.48278 -62.6613 35.6148 7.44711 -52.9508 79.6426 TIMING: 480400 CPU: 1532.31, 0.0033989/step Wall: 1532.31, 0.0033989/step, 0.0185051 hours remaining, 240.054688 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: 480400 4001.7918 20674.5663 14567.4056 252.0171 -203334.0536 3060.6259 110.3935 0.0000 52054.9142 -108612.3392 299.1603 -160667.2534 -108256.6910 299.6143 88.1745 109.5449 763538.6465 7.7581 7.3267 PRESSURE: 480440 133.165 -58.7036 -59.9836 -140.543 -171.801 5.88946 8.55738 -73.8555 -141.499 GPRESSURE: 480440 66.2432 -2.8051 -74.6125 -17.8667 -17.3612 -2.44882 86.7153 -193.157 -144.146 PRESSAVG: 480440 -29.9662 8.51232 -5.33128 -77.6899 -55.6254 -83.1824 31.8628 -174.105 -50.6243 GPRESSAVG: 480440 -34.8025 20.5839 -15.0433 -80.0737 -51.1516 -77.2474 32.2077 -175.702 -50.3046 TIMING: 480440 CPU: 1532.43, 0.00313167/step Wall: 1532.43, 0.00313167/step, 0.0170154 hours remaining, 240.460938 MB of memory in use. ENERGY: 480440 4043.8375 20461.0957 14536.3127 235.2503 -203530.8299 3208.5373 111.5217 0.0000 52281.8451 -108652.4295 300.4645 -160934.2747 -108284.4541 299.0703 -60.0453 -31.7545 764001.4811 -45.4053 -45.4196 PRESSURE: 480480 -112.548 -115.964 -69.7658 -117.054 423.07 0.0898648 12.5617 -70.0128 69.8984 GPRESSURE: 480480 -39.6683 -149.776 52.1695 -116.438 446.139 10.1188 -102.476 -141.305 40.2347 PRESSAVG: 480480 -76.6571 47.8668 -28.1597 4.03355 84.9456 84.8736 53.2438 0.995664 22.7958 GPRESSAVG: 480480 -69.5827 39.2224 -24.1081 16.0945 79.652 73.5095 53.0123 3.83746 20.6056 TIMING: 480480 CPU: 1532.56, 0.00314555/step Wall: 1532.56, 0.00314555/step, 0.0170559 hours remaining, 240.460938 MB of memory in use. ENERGY: 480480 3928.8299 20485.2848 14551.2193 264.4586 -203097.7501 3022.5670 113.6176 0.0000 52197.5002 -108534.2725 299.9798 -160731.7728 -108165.0443 298.9800 126.8067 148.9019 764375.2981 10.3614 10.2249 PRESSURE: 480520 -411.85 71.3061 -301.8 82.7336 -163.836 -13.9615 -174.425 -63.362 253.818 GPRESSURE: 480520 -433.647 120.154 -247.792 60.6469 -68.4877 -21.4145 -105.817 58.8363 268.255 PRESSAVG: 480520 8.57372 -4.30877 -204.024 6.16143 55.0303 87.6759 -93.5905 29.1036 -14.2135 GPRESSAVG: 480520 0.673001 -2.28757 -205.333 2.68114 57.7443 92.2275 -85.1355 22.2182 -9.23826 TIMING: 480520 CPU: 1532.68, 0.00314859/step Wall: 1532.68, 0.00314859/step, 0.0170373 hours remaining, 240.460938 MB of memory in use. ENERGY: 480520 4042.8483 20527.5135 14568.4913 219.6821 -203550.4403 3300.6909 118.5212 0.0000 52316.8700 -108455.8230 300.6658 -160772.6930 -108096.2025 300.3341 -107.2895 -77.9599 761873.9153 16.4635 16.3930 PRESSURE: 480560 -226.157 94.0487 112.623 121.163 -172.697 134.079 181.701 52.7293 -236.594 GPRESSURE: 480560 -148.161 56.4502 88.9904 144.443 -181.124 63.7137 99.3409 -25.3095 -221.633 PRESSAVG: 480560 -44.9794 28.2247 -49.1176 42.8998 -7.39529 0.191247 45.0809 -62.0883 8.45968 GPRESSAVG: 480560 -38.0997 27.9344 -51.4359 38.4974 -9.20317 -3.19069 40.4168 -60.4256 3.47037 TIMING: 480560 CPU: 1532.81, 0.00312342/step Wall: 1532.81, 0.00312342/step, 0.0168665 hours remaining, 240.460938 MB of memory in use. ENERGY: 480560 3993.1681 20436.0376 14598.7848 244.8336 -202897.8401 2719.7658 113.0069 0.0000 52250.1660 -108542.0772 300.2824 -160792.2433 -108168.8316 300.1481 -211.8162 -183.6394 763125.7961 -14.6383 -14.6108 PRESSURE: 480600 172.194 -103.701 -160.789 -73.2213 479.815 -69.4822 -188.734 -117.95 33.6533 GPRESSURE: 480600 104.316 -96.7269 -111.454 86.2872 578.674 -49.1683 -194.53 -36.0409 71.7231 PRESSAVG: 480600 -75.5254 -44.7076 -27.3431 -17.016 23.7941 19.3566 -7.02308 -57.314 62.6528 GPRESSAVG: 480600 -81.8863 -38.4442 -26.2944 -17.2266 27.5156 24.4883 4.92128 -53.5071 65.128 TIMING: 480600 CPU: 1532.93, 0.00312763/step Wall: 1532.93, 0.00312764/step, 0.0168545 hours remaining, 240.460938 MB of memory in use. ENERGY: 480600 3968.3263 20459.2871 14535.7010 232.7001 -203113.9294 3095.9388 114.6060 0.0000 52062.8422 -108644.5280 299.2059 -160707.3702 -108273.5802 298.6742 228.5542 251.5710 762587.2956 3.6405 3.5858 PRESSURE: 480640 -138.323 -230.649 -189.724 -205.538 34.5671 -138.225 -272.568 -92.7501 -247.5 GPRESSURE: 480640 -80.6912 -215.035 -191.302 -216.022 61.7245 -113.711 -185.282 -139.844 -247.996 PRESSAVG: 480640 -51.8627 -95.2364 4.0386 -59.5239 157.478 -67.7819 -45.3487 -63.2943 -31.8474 GPRESSAVG: 480640 -53.8735 -98.5254 3.90164 -55.5361 156.957 -73.5083 -52.929 -56.9116 -29.3348 TIMING: 480640 CPU: 1533.06, 0.00312268/step Wall: 1533.06, 0.00312268/step, 0.0167931 hours remaining, 240.460938 MB of memory in use. ENERGY: 480640 3954.4510 20544.3606 14494.1069 229.1246 -202892.8420 2905.3578 121.0424 0.0000 51985.8348 -108658.5641 298.7633 -160644.3989 -108295.2306 298.9831 -117.0854 -88.9877 763699.6822 24.5893 24.5830 PRESSURE: 480680 -279.101 -162.595 203.523 -182.97 -311.238 176.449 80.4533 201.137 142.238 GPRESSURE: 480680 -307.472 -190.677 196.235 -156.225 -220.08 224.411 91.3884 160.534 150.778 PRESSAVG: 480680 -74.8971 -21.8658 141.798 -18.5769 -68.7852 18.9668 27.4612 55.6153 -34.3463 GPRESSAVG: 480680 -71.2715 -22.3774 145.955 -25.2315 -73.0503 25.3095 21.6428 50.6948 -33.6069 TIMING: 480680 CPU: 1533.18, 0.00312808/step Wall: 1533.18, 0.00312808/step, 0.0167874 hours remaining, 240.460938 MB of memory in use. ENERGY: 480680 4041.1377 20502.4054 14526.0851 246.1600 -202908.0421 2719.0362 122.6866 0.0000 52174.4477 -108576.0835 299.8473 -160750.5312 -108214.9370 299.0136 -149.3671 -125.5911 763741.0677 -59.3429 -59.3096 PRESSURE: 480720 221.806 99.3115 98.1302 52.7235 4.11975 95.5922 -16.8355 127.8 337.681 GPRESSURE: 480720 346.694 67.1859 174.45 15.5402 -60.5394 5.46605 -18.9862 155.406 368.809 PRESSAVG: 480720 -56.3581 0.663301 86.4974 -36.5216 56.3283 70.9372 -36.7679 104.849 3.4258 GPRESSAVG: 480720 -55.2097 -0.14949 89.4322 -25.9172 60.0236 68.3 -29.9897 108.292 -3.21543 TIMING: 480720 CPU: 1533.31, 0.00310507/step Wall: 1533.31, 0.00310507/step, 0.0166294 hours remaining, 240.460938 MB of memory in use. ENERGY: 480720 4008.0422 20422.3621 14555.6079 239.4444 -203312.5439 3113.4662 122.6171 0.0000 52245.1863 -108605.8177 300.2538 -160851.0040 -108239.2270 299.5657 187.8688 218.3213 762303.4343 1.1320 0.5328 PRESSURE: 480760 -95.3276 -109.806 52.2798 -163.869 324.839 97.3211 -17.4381 112.24 169.809 GPRESSURE: 480760 -128.73 -180.317 100.905 -114.167 423.515 33.2925 79.2734 173.303 183.538 PRESSAVG: 480760 -1.35248 -36.7041 46.4933 -97.9269 31.7542 -19.8253 -40.3639 0.423586 -5.76285 GPRESSAVG: 480760 -4.2805 -39.398 44.0343 -106.936 26.7948 -22.1019 -37.0715 -12.5888 2.64523 TIMING: 480760 CPU: 1533.43, 0.00309178/step Wall: 1533.43, 0.00309178/step, 0.0165239 hours remaining, 240.460938 MB of memory in use. ENERGY: 480760 3952.0330 20714.0381 14503.4386 255.3073 -203258.6361 2947.9647 121.8329 0.0000 52063.2247 -108700.7968 299.2081 -160764.0216 -108338.7970 299.8351 133.1066 159.4412 762935.7821 8.2130 8.3865 PRESSURE: 480800 -46.3671 81.8677 38.0842 63.0684 -145.2 89.9504 18.348 101.956 -190.142 GPRESSURE: 480800 -27.5532 37.161 87.2909 148.497 -143.748 109.219 -28.9103 14.6322 -130.978 PRESSAVG: 480800 -103.934 -0.454715 72.2537 -30.922 68.0253 -83.5394 30.9708 -65.4777 5.71218 GPRESSAVG: 480800 -108.187 2.33864 69.2505 -28.9283 77.6256 -72.1607 20.9367 -63.6731 0.611218 TIMING: 480800 CPU: 1533.56, 0.00310946/step Wall: 1533.56, 0.00310946/step, 0.0165838 hours remaining, 240.460938 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: 480800 3989.7267 20611.1410 14520.4429 273.5362 -203257.4847 2780.6627 106.9896 0.0000 52145.3518 -108829.6340 299.6801 -160974.9858 -108466.0074 299.3630 -127.2363 -100.7596 761444.9474 -10.0656 -9.9834 PRESSURE: 480840 -178.672 -32.5773 -39.0072 -49.523 208.509 75.5472 -13.3091 -5.04245 -79.2784 GPRESSURE: 480840 -90.0655 7.92611 -9.81041 -53.5931 277.578 62.5155 -65.5106 79.7948 -143.116 PRESSAVG: 480840 -122.775 -1.26652 10.3999 -24.4689 65.0168 13.0098 14.9897 -18.3404 11.2049 GPRESSAVG: 480840 -108.874 6.0748 6.22263 -18.2692 55.265 4.3937 18.825 -14.4278 7.17678 TIMING: 480840 CPU: 1533.68, 0.00313331/step Wall: 1533.68, 0.00313331/step, 0.0166762 hours remaining, 240.460938 MB of memory in use. ENERGY: 480840 3941.6626 20336.0615 14582.2437 234.0639 -203295.2870 3052.3628 114.1513 0.0000 52204.0422 -108830.6990 300.0173 -161034.7412 -108462.3452 298.7687 -16.4804 14.7987 761662.9928 -15.5179 -15.4774 PRESSURE: 480880 -274.12 -176.169 77.7253 -190.526 166.437 68.9548 126.266 -18.7837 -405.611 GPRESSURE: 480880 -172.079 -203.524 78.4626 -130.302 186.748 39.2992 -71.3446 -30.7017 -451.013 PRESSAVG: 480880 -53.3587 8.38502 57.5684 -6.41287 221.667 5.74342 104.326 -94.7504 29.0975 GPRESSAVG: 480880 -50.375 3.0264 57.1027 -15.5681 222.624 6.11706 99.1373 -92.0152 23.1756 TIMING: 480880 CPU: 1533.81, 0.00310688/step Wall: 1533.81, 0.00310688/step, 0.016501 hours remaining, 240.460938 MB of memory in use. ENERGY: 480880 4004.5876 20589.1550 14553.0139 258.1828 -203549.4852 3139.4855 112.5138 0.0000 52039.1314 -108853.4152 299.0696 -160892.5466 -108494.3432 298.9133 -171.0982 -145.4478 762377.2649 65.8020 65.1415 PRESSURE: 480920 -215.049 -11.3227 11.7191 -21.8113 -301.678 253.008 49.6834 178.288 22.5215 GPRESSURE: 480920 -204.844 -40.429 -56.6022 21.6008 -253.529 331.377 98.4731 49.2038 55.1263 PRESSAVG: 480920 34.1923 -97.0617 -60.8806 -101.425 -4.80656 44.2886 -29.0553 -35.6401 -1.24281 GPRESSAVG: 480920 19.9351 -102.521 -57.5617 -99.2624 -1.62395 48.3623 -22.2897 -35.414 10.7532 TIMING: 480920 CPU: 1533.93, 0.0030876/step Wall: 1533.93, 0.0030876/step, 0.0163643 hours remaining, 240.460938 MB of memory in use. ENERGY: 480920 4056.6059 20553.8486 14570.0878 269.2975 -203599.8813 3058.1742 117.6168 0.0000 52037.3746 -108936.8759 299.0595 -160974.2505 -108577.5168 299.1091 -164.7352 -134.4154 762329.4461 9.3810 9.6881 PRESSURE: 480960 -89.2231 206.606 74.0785 210.168 -9.43061 52.9049 109.579 -29.1855 234.891 GPRESSURE: 480960 -9.60971 198.83 28.378 104.984 -30.5538 118.542 143.729 11.4223 253.133 PRESSAVG: 480960 -0.88333 -73.0349 8.2799 -77.2086 42.7554 -37.2439 52.3202 -118.264 45.7358 GPRESSAVG: 480960 6.79746 -78.3643 6.01073 -83.9408 35.8054 -41.0652 56.493 -116.424 44.6546 TIMING: 480960 CPU: 1534.05, 0.00310417/step Wall: 1534.05, 0.00310417/step, 0.0164176 hours remaining, 240.460938 MB of memory in use. ENERGY: 480960 4044.1648 20559.4562 14507.9605 269.2321 -203503.1849 3043.8459 113.6935 0.0000 52083.2658 -108881.5660 299.3232 -160964.8318 -108514.8561 299.6056 45.4125 70.9899 762256.2545 29.2026 29.0858 PRESSURE: 481000 -5.9891 -105.035 -177.422 -92.6103 139.24 -86.0382 -122.021 -192.109 -40.1267 GPRESSURE: 481000 25.8121 -60.3845 -205.361 -105.227 153.614 -107.096 -26.6439 -118.619 6.10341 PRESSAVG: 481000 -78.2046 -81.2455 -114.553 -70.3139 24.6422 2.91661 -71.0257 -80.0245 -60.3349 GPRESSAVG: 481000 -82.3016 -70.4557 -123.49 -71.3674 30.7555 7.10089 -70.3955 -88.7377 -62.7217 TIMING: 481000 CPU: 1534.18, 0.00319543/step Wall: 1534.18, 0.00319543/step, 0.0168648 hours remaining, 240.460938 MB of memory in use. ENERGY: 481000 3960.8619 20651.1882 14522.3722 246.7635 -203638.4614 3138.0739 114.4824 0.0000 52094.5760 -108910.1434 299.3882 -161004.7193 -108542.3606 299.2571 31.0414 61.8432 761693.1117 -37.9658 -38.0893 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 349.785 154.281 -110.738 173.383 557.865 303.722 -10.2992 188.224 175.92 GPRESSURE: 481040 483.902 76.5523 -95.5258 63.8347 467.323 274.725 -33.7417 72.3071 203.625 PRESSAVG: 481040 42.9149 5.41572 -108.832 12.3009 -94.9347 39.4674 -37.5579 -76.9802 -20.635 GPRESSAVG: 481040 48.3883 -6.21676 -96.8482 21.0648 -105.174 34.3731 -37.6786 -74.8307 -16.9558 TIMING: 481040 CPU: 1534.41, 0.00570938/step Wall: 1534.41, 0.00570938/step, 0.0300694 hours remaining, 240.460938 MB of memory in use. ENERGY: 481040 4006.3937 20459.0711 14542.8102 253.6358 -203761.2747 3188.8266 120.6391 0.0000 52275.5780 -108914.3201 300.4285 -161189.8982 -108541.1048 299.0563 361.1900 384.9501 761198.5023 -24.2183 -24.5804 PRESSURE: 481080 169.425 -212.425 -102.369 -174.175 133.279 141.716 -79.5597 8.87851 281.219 GPRESSURE: 481080 225.696 -171.957 -19.639 -185.29 119.321 146.259 -130.622 2.40055 321.839 PRESSAVG: 481080 52.4765 -20.9662 -166.969 15.7863 -84.2916 77.0621 -99.5785 -52.1106 6.36258 GPRESSAVG: 481080 49.7394 -12.6607 -169.04 15.3356 -77.8269 75.9303 -98.9135 -41.8396 2.30991 TIMING: 481080 CPU: 1534.54, 0.00311777/step Wall: 1534.54, 0.00311777/step, 0.0163856 hours remaining, 240.460938 MB of memory in use. ENERGY: 481080 3982.4051 20598.4210 14495.0065 263.9619 -203833.1596 3328.4945 117.7388 0.0000 52139.4171 -108907.7146 299.6459 -161047.1318 -108538.9513 299.6079 194.6412 222.2855 761754.9695 -8.4842 -8.5925 PRESSURE: 481120 -223.006 -143.225 59.8251 -138.492 117.332 79.3473 6.92471 55.1982 -192.701 GPRESSURE: 481120 -108.625 -217.586 116.285 -99.1062 167.488 60.2384 6.7755 134.512 -291.25 PRESSAVG: 481120 -54.085 -43.3088 -54.2067 -18.959 117.336 165.938 -71.6016 84.2403 28.5808 GPRESSAVG: 481120 -59.8575 -48.9373 -51.4384 -14.2633 120.285 169.469 -75.7796 64.8934 31.6454 TIMING: 481120 CPU: 1534.66, 0.00311784/step Wall: 1534.66, 0.00311784/step, 0.0163513 hours remaining, 240.460938 MB of memory in use. ENERGY: 481120 4037.1465 20557.8716 14563.5997 237.3165 -203338.5843 2815.0594 115.9479 0.0000 52084.6233 -108927.0194 299.3310 -161011.6427 -108556.5611 298.5504 -99.4584 -77.4621 763248.1402 30.6107 30.6911 PRESSURE: 481160 66.4714 -244.519 86.6601 -272.05 -123.405 -105.915 13.0271 -5.69493 -143.781 GPRESSURE: 481160 66.0492 -101.364 5.61541 -351.323 -32.3311 -186.803 -92.5466 18.062 -148.232 PRESSAVG: 481160 84.2267 10.8395 -40.6671 -1.50412 35.7866 6.72112 -103.691 45.8268 -21.4991 GPRESSAVG: 481160 87.2249 15.023 -42.9951 -5.63824 34.6585 6.70793 -98.7754 52.1526 -23.1104 TIMING: 481160 CPU: 1534.78, 0.00310283/step Wall: 1534.78, 0.00310283/step, 0.0162381 hours remaining, 240.460938 MB of memory in use. ENERGY: 481160 3977.5186 20576.3410 14592.7812 253.0905 -203542.4874 3106.7574 117.1204 0.0000 51958.3642 -108960.5140 298.6054 -160918.8783 -108598.6378 299.0732 -66.9048 -38.1712 761698.6355 32.8381 32.9243 PRESSURE: 481200 -250.694 7.05206 -217.738 -17.4642 -313.498 -274.987 -337.382 -161.915 -134.69 GPRESSURE: 481200 -193.02 -95.8158 -183.155 -99.6721 -276.593 -219.87 -215.655 -68.65 -141.099 PRESSAVG: 481200 -2.54385 2.06207 105.627 -23.8575 43.2676 -29.758 11.3964 76.3288 42.9044 GPRESSAVG: 481200 -1.97937 3.444 105.865 -22.8083 42.3359 -39.7005 9.98475 83.4813 42.7052 TIMING: 481200 CPU: 1534.91, 0.00311601/step Wall: 1534.91, 0.00311601/step, 0.0162725 hours remaining, 240.460938 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: 481200 4029.6896 20421.2258 14575.9114 247.3104 -203305.1255 2650.9849 115.1671 0.0000 52206.5503 -109058.2861 300.0318 -161264.8364 -108688.3232 299.2365 -232.9608 -203.5707 762643.9693 27.8760 27.6873 PRESSURE: 481240 251.889 11.3331 37.2445 -23.4034 434.761 -259.163 -57.1103 -106.888 277.107 GPRESSURE: 481240 185.924 -23.1502 -17.9858 -65.6042 523.729 -275.266 -5.96764 -35.9939 351.223 PRESSAVG: 481240 -134.872 -54.3992 -18.25 -92.9464 56.6847 -155.481 -127.949 -29.8181 31.6759 GPRESSAVG: 481240 -136.934 -54.4759 -20.7477 -97.1037 58.9476 -141.664 -132.659 -29.4965 33.2307 TIMING: 481240 CPU: 1535.03, 0.00311824/step Wall: 1535.03, 0.00311824/step, 0.0162495 hours remaining, 240.460938 MB of memory in use. ENERGY: 481240 3971.3840 20649.7043 14529.5204 279.6658 -203715.4893 3377.1675 119.2856 0.0000 51866.0777 -108922.6840 298.0751 -160788.7617 -108565.0851 298.7226 321.2523 353.6257 762754.8312 -15.5038 -14.9187 PRESSURE: 481280 -82.1779 -122.904 62.1027 -117.648 185.795 -162.603 -2.76024 -30.2762 -108.24 GPRESSURE: 481280 -13.5837 -167.293 98.0401 -141.758 228.058 -251.607 -63.7269 -4.41295 -125.932 PRESSAVG: 481280 -155.46 -52.0651 69.739 -67.6765 66.8546 -162.2 -10.7189 -5.65321 -58.0877 GPRESSAVG: 481280 -154.78 -46.9317 71.5265 -51.1012 71.2344 -163.082 -12.9761 -8.4871 -63.252 TIMING: 481280 CPU: 1535.16, 0.00311697/step Wall: 1535.16, 0.00311697/step, 0.0162082 hours remaining, 240.460938 MB of memory in use. ENERGY: 481280 3934.7690 20618.1433 14526.8059 262.4908 -203598.0301 2908.0444 114.4642 0.0000 52271.9492 -108961.3634 300.4076 -161233.3125 -108589.7091 299.2602 -1.5409 29.5139 762566.4991 -48.8977 -48.9325 PRESSURE: 481320 31.0435 -89.5491 -22.828 -58.0758 -311.617 99.9285 -84.1488 120.018 -216.326 GPRESSURE: 481320 7.3365 -97.5603 81.0451 -79.8037 -226.924 34.0264 -130.753 116.684 -211.463 PRESSAVG: 481320 -40.0242 -39.9438 87.2601 -18.8795 -93.8463 -79.8068 23.8502 2.52345 -55.5813 GPRESSAVG: 481320 -39.0809 -44.4663 86.5926 -35.2004 -97.2402 -83.2065 35.2284 -0.0262349 -54.0012 TIMING: 481320 CPU: 1535.28, 0.00311207/step Wall: 1535.28, 0.00311207/step, 0.0161482 hours remaining, 240.460938 MB of memory in use. ENERGY: 481320 4004.7925 20422.4937 14529.7781 250.6957 -203010.1582 2593.1675 117.1290 0.0000 52069.9220 -109022.1796 299.2466 -161092.1016 -108652.3274 299.4434 -165.6333 -143.6835 763279.2283 -63.1506 -63.4407 PRESSURE: 481360 -270.628 -258.41 -133.795 -234.385 -324.979 169.155 -176.531 135.151 108.691 GPRESSURE: 481360 -245.97 -180.837 -216.109 -136.403 -247.225 180.97 29.4957 181.036 97.23 PRESSAVG: 481360 20.0742 -83.1936 65.068 -46.7159 112.159 112.845 16.1103 96.163 -28.8472 GPRESSAVG: 481360 19.3223 -83.9937 71.1791 -39.423 108.557 111.455 -1.51261 98.978 -24.1633 TIMING: 481360 CPU: 1535.41, 0.00311744/step Wall: 1535.41, 0.00311745/step, 0.0161414 hours remaining, 240.460938 MB of memory in use. ENERGY: 481360 4017.9521 20478.3233 14469.9912 236.0453 -203624.9174 3133.0243 112.2828 0.0000 52131.8170 -109045.4814 299.6023 -161177.2984 -108682.5119 298.4317 -162.3052 -131.9886 761986.2458 34.4619 34.5721 PRESSURE: 481400 177.123 -3.69289 165.081 -59.8769 -80.9799 -256.598 126.169 -337.803 -248.569 GPRESSURE: 481400 147.378 -4.83221 174.835 -25.335 -129.138 -272.011 28.7531 -325.731 -100.169 PRESSAVG: 481400 35.0679 42.4385 7.18813 22.4434 -158.342 -12.5551 -32.0817 -72.3172 72.6303 GPRESSAVG: 481400 35.1454 49.5899 13.3093 18.5061 -157.327 -11.9574 -26.399 -68.9163 71.0115 TIMING: 481400 CPU: 1535.53, 0.0031139/step Wall: 1535.53, 0.0031139/step, 0.0160885 hours remaining, 240.460938 MB of memory in use. ENERGY: 481400 3978.9129 20363.4523 14620.1287 253.3769 -203611.9690 2952.2063 112.9661 0.0000 52292.0173 -109038.9086 300.5229 -161330.9260 -108658.4361 299.0135 -50.8085 -27.3097 762951.1326 -16.8813 -17.0567 PRESSURE: 481440 -77.307 13.4367 -206.87 -83.4579 -19.9777 -206.17 -260.613 -268.516 212.827 GPRESSURE: 481440 -31.2096 26.7233 -361.384 -83.649 23.4689 -190.223 -237.781 -263.881 215.25 PRESSAVG: 481440 31.6606 -43.3933 -117.399 -119.135 -40.8575 -89.2339 -165.231 -172.368 30.8487 GPRESSAVG: 481440 33.1685 -50.544 -127.836 -122.146 -37.7258 -93.6467 -165.519 -168.161 26.1004 TIMING: 481440 CPU: 1535.66, 0.00313626/step Wall: 1535.66, 0.00313626/step, 0.0161692 hours remaining, 240.460938 MB of memory in use. ENERGY: 481440 3953.1197 20584.0448 14602.5708 247.7424 -203325.9660 2967.3259 117.2327 0.0000 51690.3322 -109163.5974 297.0650 -160853.9296 -108809.6732 298.1588 38.5142 69.1699 763907.7866 7.2173 7.1810 PRESSURE: 481480 -123.216 156.74 28.0611 66.1898 -93.9677 -186.265 -21.2477 -248.998 -132.144 GPRESSURE: 481480 -42.4017 217.217 69.0231 84.8713 -78.982 -184.112 -34.8627 -150.932 -162.737 PRESSAVG: 481480 -114.583 153.221 24.3794 48.328 47.9958 -27.7098 -25.9052 -92.3532 -57.0517 GPRESSAVG: 481480 -111.438 147.508 24.3789 53.8387 43.8873 -25.9651 -24.9091 -104.094 -56.6441 TIMING: 481480 CPU: 1535.78, 0.00310974/step Wall: 1535.78, 0.00310974/step, 0.0159979 hours remaining, 240.460938 MB of memory in use. ENERGY: 481480 4074.8561 20579.9612 14550.6062 240.4193 -203321.6228 2911.9672 122.9613 0.0000 51646.1479 -109194.7037 296.8111 -160840.8516 -108838.8078 297.5402 -116.4428 -94.7068 764586.4706 -41.2131 -41.3983 PRESSURE: 481520 94.2122 -147.641 42.9553 -182.267 -219.807 138.935 7.77124 89.9523 -229.571 GPRESSURE: 481520 67.7759 -84.4061 39.5212 -191.188 -153.717 142.369 25.706 76.3398 -176.886 PRESSAVG: 481520 33.7968 79.7104 6.28712 17.5737 18.0435 -23.2343 -32.9547 -74.2127 -1.23896 GPRESSAVG: 481520 25.0819 78.3764 6.50247 12.7208 23.1001 -19.0242 -31.2832 -75.707 3.19102 TIMING: 481520 CPU: 1535.91, 0.00313371/step Wall: 1535.91, 0.00313371/step, 0.0160864 hours remaining, 240.460938 MB of memory in use. ENERGY: 481520 3956.0845 20503.1170 14554.3795 238.5723 -203774.3838 3268.1428 118.3797 0.0000 52002.0377 -109133.6704 298.8564 -161135.7081 -108767.8654 298.3116 -118.3886 -87.6089 764474.8673 16.8671 17.1243 PRESSURE: 481560 -522.234 -95.5244 -26.0126 -75.0939 -183.663 24.4037 -24.2844 -17.5029 -329.784 GPRESSURE: 481560 -541.605 -85.7835 -0.998549 -54.6349 -152.026 5.44429 10.5912 27.3194 -261.999 PRESSAVG: 481560 -49.7674 -47.6192 -30.873 -52.525 -3.77149 -3.63354 -53.9756 -55.8227 -4.19519 GPRESSAVG: 481560 -42.4579 -32.5832 -27.3105 -48.7032 -5.82301 -11.2743 -46.3586 -46.0133 -9.57374 TIMING: 481560 CPU: 1536.03, 0.00311614/step Wall: 1536.03, 0.00311614/step, 0.0159616 hours remaining, 240.460938 MB of memory in use. ENERGY: 481560 4040.6465 20585.6440 14590.4367 234.4407 -202930.9459 2558.3485 119.1581 0.0000 51680.7824 -109121.4891 297.0102 -160802.2716 -108761.7002 298.3149 -345.2268 -318.5432 765511.0096 -19.2447 -19.2849 PRESSURE: 481600 -187.449 -293.386 -89.2495 -231.252 -135.658 -176.185 -100.641 -247.724 207.686 GPRESSURE: 481600 -96.9066 -261.267 -186.96 -349.536 -76.0846 -132.43 -153.52 -209.919 150.012 PRESSAVG: 481600 22.6362 -106.084 -23.9735 -65.4742 89.8215 -27.4458 -21.9878 -77.7378 -49.7912 GPRESSAVG: 481600 20.8732 -117.898 -30.3216 -62.042 84.4517 -19.844 -22.9839 -88.5349 -43.9825 TIMING: 481600 CPU: 1536.16, 0.00312104/step Wall: 1536.16, 0.00312104/step, 0.015952 hours remaining, 240.460938 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: 481600 3939.5358 20527.6808 14584.8026 241.1760 -203668.9669 3026.6006 114.5372 0.0000 51993.6507 -109240.9832 298.8082 -161234.6339 -108886.5478 298.7047 -38.4737 -7.6596 764486.5309 20.8889 20.4475 PRESSURE: 481640 99.0929 -83.1483 -153.493 -61.4695 14.9396 7.75445 -127.017 29.9135 24.8975 GPRESSURE: 481640 54.2217 71.2011 -144.896 -37.2988 94.7537 66.5941 -79.9619 -108.078 83.427 PRESSAVG: 481640 -95.4845 -59.2777 -38.9538 -16.1577 70.9754 -61.794 -35.9547 -92.4305 49.1142 GPRESSAVG: 481640 -93.766 -50.4839 -31.9723 -20.1756 74.3634 -60.4942 -49.471 -96.9667 45.7978 TIMING: 481640 CPU: 1536.28, 0.0031156/step Wall: 1536.28, 0.0031156/step, 0.0158896 hours remaining, 240.460938 MB of memory in use. ENERGY: 481640 3895.3356 20513.6117 14551.1306 260.0975 -203614.8494 3186.5522 108.4988 0.0000 51758.7864 -109340.8367 297.4585 -161099.6231 -108973.9919 298.0986 46.3100 77.4675 763840.9503 8.2017 8.7984 PRESSURE: 481680 -193.226 -26.6124 146.37 -26.8519 -81.2811 58.6004 142.441 72.5298 333.405 GPRESSURE: 481680 -153.637 -108.8 133.523 -102.147 -21.2232 81.5615 42.8093 95.5578 280.35 PRESSAVG: 481680 -51.0312 -35.4782 -83.5488 -22.3625 103.229 -15.7271 -66.6138 6.34147 3.69893 GPRESSAVG: 481680 -52.5883 -37.9057 -83.7452 -25.7643 104.612 -16.773 -63.3687 15.2921 3.04697 TIMING: 481680 CPU: 1536.41, 0.00314264/step Wall: 1536.41, 0.00314264/step, 0.0159926 hours remaining, 240.460938 MB of memory in use. ENERGY: 481680 3982.0401 20613.8853 14524.3954 249.3034 -203563.3446 2922.7191 115.6023 0.0000 51895.7809 -109259.6181 298.2458 -161155.3990 -108897.1956 297.9855 19.6327 35.1634 763896.6727 18.6321 18.3570 PRESSURE: 481720 59.0108 -130.801 -51.3344 -169.414 -175.428 1.957 -57.7242 61.2764 29.2871 GPRESSURE: 481720 68.8767 77.0381 -99.0329 2.7246 -79.9133 -18.4548 24.6171 56.0927 22.4879 PRESSAVG: 481720 -7.36826 -6.15492 -119.775 -30.6939 113.533 -102.777 -122.4 -62.6968 52.0424 GPRESSAVG: 481720 -12.3718 -2.08998 -124.115 -31.7576 119.859 -106.503 -116.675 -55.2932 52.7945 TIMING: 481720 CPU: 1536.53, 0.00312453/step Wall: 1536.53, 0.00312453/step, 0.0158657 hours remaining, 240.460938 MB of memory in use. ENERGY: 481720 3943.0504 20607.8853 14592.4288 251.3251 -204099.6404 3373.9492 117.3557 0.0000 52066.2924 -109147.3534 299.2257 -161213.6458 -108784.2359 298.7305 -29.0433 3.8171 763637.6156 52.7356 53.4272 PRESSURE: 481760 -581.823 68.4665 -122.67 58.7458 -13.894 65.3702 -162.668 101.642 -38.0751 GPRESSURE: 481760 -475.981 -54.8441 -135.937 -39.8926 -37.1655 41.9389 -165.353 139.003 -46.7919 PRESSAVG: 481760 -0.0736773 -104.507 109.222 -128.896 77.5326 9.44857 81.7547 55.3571 2.54198 GPRESSAVG: 481760 3.06212 -104.147 106.939 -131.991 77.1247 2.04478 83.6154 53.9682 -0.457698 TIMING: 481760 CPU: 1536.66, 0.00312343/step Wall: 1536.66, 0.00312343/step, 0.0158254 hours remaining, 240.460938 MB of memory in use. ENERGY: 481760 4035.0582 20412.6289 14597.2045 233.9262 -203466.3023 2879.1792 115.4616 0.0000 52067.4420 -109125.4018 299.2323 -161192.8438 -108758.9722 298.9348 -211.2640 -186.6461 764883.4217 26.6670 26.5764 PRESSURE: 481800 242.247 108.667 88.3731 114.145 -43.1647 212.368 78.5523 220.751 156.73 GPRESSURE: 481800 255.145 84.3162 17.6701 242.477 8.66281 287.401 -23.576 145.929 193.038 PRESSAVG: 481800 -21.8 10.7662 13.3346 7.37899 -104.847 -10.1037 -8.77024 17.6381 -4.96927 GPRESSAVG: 481800 -18.6477 6.19986 18.9386 10.7161 -111.016 -5.79926 -14.1484 10.3383 -0.632191 TIMING: 481800 CPU: 1536.78, 0.00311206/step Wall: 1536.78, 0.00311206/step, 0.0157332 hours remaining, 240.460938 MB of memory in use. ENERGY: 481800 4033.9703 20531.2552 14528.0082 250.1808 -203715.2336 3310.4360 115.7460 0.0000 51617.8790 -109327.7582 296.6487 -160945.6372 -108982.2768 297.9857 118.6043 152.2821 763064.8522 -43.8720 -43.4318 PRESSURE: 481840 -69.3341 -33.6218 87.7271 -34.8967 -33.9128 89.1083 152.561 35.4671 171.577 GPRESSURE: 481840 -90.1152 -72.5037 71.3969 5.7044 34.2222 45.3388 209.05 -10.3231 195.643 PRESSAVG: 481840 61.0132 -48.8013 16.5597 -47.4763 78.935 153.137 43.0263 118.41 -29.322 GPRESSAVG: 481840 60.3672 -45.3041 19.6187 -49.3221 80.7112 160.805 51.0986 121.168 -32.0482 TIMING: 481840 CPU: 1536.91, 0.00313853/step Wall: 1536.91, 0.00313853/step, 0.0158321 hours remaining, 240.460938 MB of memory in use. ENERGY: 481840 3952.8286 20551.4178 14536.5364 233.3860 -203348.0379 2964.5094 117.0375 0.0000 51719.6775 -109272.6446 297.2337 -160992.3222 -108913.0830 297.7603 22.7766 46.5832 764311.7029 36.8754 36.3434 PRESSURE: 481880 -229.189 -41.0686 14.2561 -57.1458 -154.412 -113.829 101.197 -148.486 172.192 GPRESSURE: 481880 -138.247 -65.6093 -78.0003 -169.193 -153.463 -82.821 80.6787 -71.4986 162.394 PRESSAVG: 481880 3.52077 -98.9061 -27.0565 -103.396 98.2751 -13.5375 46.5877 -41.6146 -0.508791 GPRESSAVG: 481880 -0.39488 -99.5755 -28.5269 -103.696 100.532 -13.7306 37.8451 -42.4515 0.607743 TIMING: 481880 CPU: 1537.03, 0.00310632/step Wall: 1537.03, 0.00310633/step, 0.0156352 hours remaining, 240.460938 MB of memory in use. ENERGY: 481880 3889.4886 20525.7844 14545.8404 268.2464 -203093.7567 2917.9671 117.9951 0.0000 51658.5769 -109169.8578 296.8826 -160828.4347 -108806.4840 298.2251 -70.4697 -43.1053 764696.2722 33.7624 33.5817 PRESSURE: 481920 -52.4166 -69.6421 -96.5747 -121.202 55.8925 -157.925 -65.6142 -162.607 15.3446 GPRESSURE: 481920 -1.24433 67.0079 -127.361 -14.0858 102.019 -168.898 -137.859 -167.958 -0.467259 PRESSAVG: 481920 -55.4775 -55.2069 -38.2591 -86.4063 42.4378 87.1589 25.442 55.2367 -18.078 GPRESSAVG: 481920 -56.1059 -59.4879 -37.4518 -79.6815 42.1394 82.1188 29.7649 49.9099 -17.5054 TIMING: 481920 CPU: 1537.16, 0.00311775/step Wall: 1537.16, 0.00311775/step, 0.015658 hours remaining, 240.460938 MB of memory in use. ENERGY: 481920 3997.3510 20486.2686 14521.3855 253.4110 -203281.6076 3005.7311 120.0686 0.0000 51886.1961 -109011.1958 298.1907 -160897.3919 -108651.9358 297.8977 6.2735 33.4359 764243.3080 -10.3726 -10.4906 PRESSURE: 481960 119.283 -96.9748 133.66 -150.46 107.532 255.895 71.4721 280.46 242.355 GPRESSURE: 481960 186.352 -96.2291 78.7508 -249.396 149.407 346.387 147.737 136.798 236.543 PRESSAVG: 481960 -34.4472 -82.3992 68.8235 -135.535 37.1708 120.512 45.418 139.785 -34.5106 GPRESSAVG: 481960 -31.6204 -84.322 70.4344 -138.642 34.7258 123.945 41.9518 150.695 -34.352 TIMING: 481960 CPU: 1537.28, 0.00312117/step Wall: 1537.28, 0.00312117/step, 0.0156405 hours remaining, 240.460938 MB of memory in use. ENERGY: 481960 3892.8465 20551.0897 14589.0659 244.0437 -203407.6594 3112.0925 117.1806 0.0000 51916.5897 -108984.7508 298.3654 -160901.3404 -108634.9330 298.1491 156.3899 190.7673 763726.2710 -10.5957 -10.4155 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 482000 WRITING COORDINATES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 482000 149.746 36.1578 383.985 -29.1259 7.25719 -285.581 296.846 -272.081 214.365 GPRESSURE: 482000 98.3246 75.9955 377.291 20.8359 138.203 -350.336 333.656 -193.072 217.022 PRESSAVG: 482000 -36.7587 -57.1751 184.115 -121.043 72.4382 -33.873 99.8082 -14.3004 -0.413669 GPRESSAVG: 482000 -32.1345 -61.2455 176.816 -116.976 66.4055 -45.1809 107.661 -13.2282 1.86941 TIMING: 482000 CPU: 1537.47, 0.00464532/step Wall: 1537.47, 0.00464532/step, 0.0232266 hours remaining, 240.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 482000 3952.5797 20297.6289 14555.6012 246.7048 -203501.9756 3263.8267 123.6545 0.0000 52029.5587 -109032.4212 299.0146 -161061.9799 -108672.7976 298.4717 123.7894 151.1832 763596.4391 11.7553 12.0468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 482000 PRESSURE: 482040 -85.0318 -59.4302 -32.0446 -112.456 71.4731 -78.3632 -110.71 -33.4926 154.89 GPRESSURE: 482040 -6.90567 -93.3851 -155.946 -186.552 22.5987 -28.2484 -164.227 -160.374 199.682 PRESSAVG: 482040 57.9022 37.6178 87.3149 -22.2995 -15.1652 -139.268 4.13599 -106.765 -32.4755 GPRESSAVG: 482040 48.8153 43.9817 82.9703 -28.4272 -8.71764 -131.103 -3.15841 -110.706 -30.1232 TIMING: 482040 CPU: 1537.61, 0.00365046/step Wall: 1537.61, 0.00365046/step, 0.0182117 hours remaining, 240.585938 MB of memory in use. ENERGY: 482040 3944.3293 20485.8792 14527.6271 248.1044 -203635.9016 3249.9125 121.3416 0.0000 52059.6937 -108999.0137 299.1878 -161058.7074 -108628.0153 298.6302 47.1104 71.7917 763051.3653 3.4205 3.3248 PRESSURE: 482080 382.961 -45.1298 236.895 -68.5258 213.555 -213.678 191.207 -109.64 237.498 GPRESSURE: 482080 400.448 -54.9409 231.412 -142.338 251.974 -386.111 228.561 19.6322 267.782 PRESSAVG: 482080 -13.5131 -53.9645 -5.33606 -94.2389 -50.8956 -158.627 -65.3329 -86.8976 27.5063 GPRESSAVG: 482080 -10.2956 -51.8602 -1.41117 -94.4415 -48.9366 -167.687 -69.7537 -73.3919 22.7109 TIMING: 482080 CPU: 1537.74, 0.00311098/step Wall: 1537.74, 0.00311098/step, 0.0154858 hours remaining, 240.789062 MB of memory in use. ENERGY: 482080 3978.0746 20698.3436 14561.0917 231.3571 -203403.4642 3038.8798 123.6935 0.0000 51692.4262 -109079.5978 297.0771 -160772.0239 -108722.9739 298.2186 278.0047 306.7347 762411.2262 -12.3008 -12.1738 PRESSURE: 482120 12.6459 6.71572 55.3967 17.9534 -193.807 -102.853 26.1484 28.5793 -192.682 GPRESSURE: 482120 35.4285 49.2624 2.15478 130.647 -137.726 -88.7652 189.792 49.5116 -178.984 PRESSAVG: 482120 41.0781 -113.917 94.0611 -117.517 43.0729 -195.93 60.7023 -82.8953 -28.0367 GPRESSAVG: 482120 40.6508 -115.502 88.2672 -105.656 47.2925 -189.206 67.0441 -100.114 -32.7207 TIMING: 482120 CPU: 1537.86, 0.00311252/step Wall: 1537.86, 0.00311252/step, 0.0154588 hours remaining, 240.789062 MB of memory in use. ENERGY: 482120 3992.4713 20503.2179 14498.9091 260.3875 -203614.7873 3217.3193 118.0417 0.0000 51999.4970 -109024.9434 298.8418 -161024.4404 -108669.4127 299.2792 -124.6144 -93.7607 762510.9046 18.7047 18.4075 PRESSURE: 482160 -393.742 96.8672 -117.972 111.421 -231.494 -339.934 -191.17 -203.65 -207.05 GPRESSURE: 482160 -349.011 163.206 -33.9974 38.3985 -190.519 -450.222 -160.671 -178.604 -209.2 PRESSAVG: 482160 -40.4433 -1.61493 39.0372 6.42177 -43.2973 -238.512 -12.9777 -98.5326 -29.8136 GPRESSAVG: 482160 -38.908 7.93072 48.8632 -8.95208 -50.8114 -240.128 -17.2697 -88.7136 -22.3942 TIMING: 482160 CPU: 1537.99, 0.00309109/step Wall: 1537.99, 0.0030911/step, 0.0153181 hours remaining, 240.789062 MB of memory in use. ENERGY: 482160 3986.8800 20358.3122 14520.4724 251.7783 -202834.7998 2659.1436 119.7240 0.0000 51952.5095 -108985.9798 298.5718 -160938.4893 -108612.1884 298.8350 -277.4288 -249.5766 764168.6471 -37.8514 -37.3712 PRESSURE: 482200 91.5504 87.4022 66.3568 68.5564 84.4562 175.549 -19.1056 276.52 -209.315 GPRESSURE: 482200 121.995 139.293 63.8222 27.8083 89.9562 130.559 -153.432 198.562 -195.21 PRESSAVG: 482200 -58.4136 -66.7346 146.454 -59.9385 -25.7669 -137.145 55.102 -22.9971 6.21406 GPRESSAVG: 482200 -59.2519 -79.8081 147.644 -48.6532 -19.7677 -133.813 64.9348 -37.3795 -1.02993 TIMING: 482200 CPU: 1538.11, 0.00309586/step Wall: 1538.11, 0.00309586/step, 0.0153073 hours remaining, 240.789062 MB of memory in use. ENERGY: 482200 3931.6015 20579.6431 14529.8051 239.1552 -203546.7652 3023.7811 119.8692 0.0000 52113.8251 -109009.0848 299.4989 -161122.9099 -108646.5625 298.2295 -11.1028 5.5802 762970.5803 -25.9888 -26.6832 PRESSURE: 482240 -150.867 -5.15405 -24.7131 -28.3017 244.006 -197.994 -38.908 -149.238 111.294 GPRESSURE: 482240 -14.6615 1.23655 78.259 -83.7415 206.326 -170.603 -55.3304 -136.868 126.856 PRESSAVG: 482240 -37.8782 -0.812102 78.1431 -25.0628 111.405 -123.388 32.1444 -47.318 11.2432 GPRESSAVG: 482240 -34.6616 13.9674 78.6054 -26.4796 103.295 -120.412 30.7716 -38.9986 19.5599 TIMING: 482240 CPU: 1538.23, 0.00308736/step Wall: 1538.23, 0.00308737/step, 0.015231 hours remaining, 240.789062 MB of memory in use. ENERGY: 482240 4058.0323 20386.8862 14498.4158 241.1488 -203841.4542 3312.6726 117.7853 0.0000 52219.2263 -109007.2869 300.1046 -161226.5132 -108650.9264 299.5024 68.1444 106.1735 762670.4145 28.2566 29.3978 PRESSURE: 482280 193.595 100.136 -77.5862 66.136 -165.337 34.5227 -19.8027 3.26236 232.898 GPRESSURE: 482280 117.784 114.687 -71.747 48.5543 -81.4817 32.9917 76.9994 130.183 274.996 PRESSAVG: 482280 -12.5995 84.7474 36.1257 48.5057 4.86676 25.8331 64.07 30.6601 -30.5112 GPRESSAVG: 482280 -18.1536 70.6818 32.6505 43.7217 13.5877 17.5366 59.7785 19.8296 -37.2133 TIMING: 482280 CPU: 1538.36, 0.00312307/step Wall: 1538.36, 0.00312308/step, 0.0153725 hours remaining, 240.789062 MB of memory in use. ENERGY: 482280 3973.7860 20489.0018 14551.5226 258.4140 -203536.5025 3134.1497 116.9397 0.0000 51946.6187 -109066.0699 298.5379 -161012.6886 -108702.3859 299.1056 87.0520 103.7662 762862.3826 -12.7480 -13.9264 PRESSURE: 482320 -101.026 -127.358 -171.439 -95.5218 -128.438 336.438 -64.9946 294.109 -185.764 GPRESSURE: 482320 -67.5931 16.9466 -214.262 -22.1683 -116.365 289.512 -16.1695 358.226 -112.631 PRESSAVG: 482320 12.0988 -35.9225 -119.179 -33.3843 -107.187 156.904 -54.4154 114.51 26.3379 GPRESSAVG: 482320 13.3252 -29.2693 -124.034 -28.1813 -109.199 162.69 -46.8871 122.081 29.1737 TIMING: 482320 CPU: 1538.48, 0.00311285/step Wall: 1538.48, 0.00311285/step, 0.0152876 hours remaining, 240.789062 MB of memory in use. ENERGY: 482320 3954.5867 20501.0994 14555.6289 256.3138 -203357.2136 3002.9382 116.8362 0.0000 51953.5308 -109016.2795 298.5777 -160969.8104 -108647.1370 298.9966 -138.4096 -98.8632 763370.1626 -22.9168 -22.2332 PRESSURE: 482360 -98.2787 -63.7973 -59.0845 -32.9969 -44.4947 -55.695 40.255 -57.1002 281.475 GPRESSURE: 482360 -63.5731 -95.6063 -143.43 -24.3697 55.2163 -85.6252 100.648 -29.3157 212.225 PRESSAVG: 482360 -120.716 36.819 -64.0753 75.0579 131.841 49.5365 39.9133 29.8695 -0.829068 GPRESSAVG: 482360 -119.755 28.3199 -62.1908 77.4303 130.003 54.5198 40.0434 34.4954 -1.65327 TIMING: 482360 CPU: 1538.61, 0.00310704/step Wall: 1538.61, 0.00310704/step, 0.0152245 hours remaining, 240.789062 MB of memory in use. ENERGY: 482360 3925.0504 20581.5994 14565.1330 259.7915 -203572.3230 3036.1585 128.2742 0.0000 52012.0176 -109064.2984 298.9138 -161076.3160 -108693.3663 299.0977 46.2339 67.9559 763763.7153 3.4320 2.8651 PRESSURE: 482400 -370.611 23.6465 -117.181 13.423 114.41 -97.4997 -7.23348 -2.74188 -250.718 GPRESSURE: 482400 -217.944 3.31729 -132.017 10.157 42.7549 -173.86 65.9924 22.4466 -252.778 PRESSAVG: 482400 15.1476 -17.2047 -53.9292 -6.29633 3.21341 -16.3325 56.8301 28.9524 -25.0466 GPRESSAVG: 482400 14.9286 -14.4199 -42.6113 -10.8005 3.07876 -23.4524 43.7029 19.0203 -23.3919 TIMING: 482400 CPU: 1538.73, 0.00309939/step Wall: 1538.73, 0.00309939/step, 0.0151526 hours remaining, 240.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 482400 3993.7077 20374.7467 14628.3555 263.4301 -203650.0357 3009.1802 119.8019 0.0000 52168.8241 -109091.9895 299.8149 -161260.8136 -108724.8446 298.6855 -168.9732 -142.6557 763956.6588 -2.2285 -1.7948 PRESSURE: 482440 92.828 160.819 -343.377 68.4516 270.759 173.487 -316.267 246.556 392.992 GPRESSURE: 482440 4.8364 140.794 -322.832 23.1494 387.359 122.059 -244.104 298.963 417.676 PRESSAVG: 482440 -120.659 51.6805 -113.854 0.494522 146.856 -26.3209 -54.1969 70.716 -16.228 GPRESSAVG: 482440 -123.537 52.4081 -119.079 0.546831 149.663 -27.0097 -52.1888 80.0878 -17.2568 TIMING: 482440 CPU: 1538.85, 0.00311302/step Wall: 1538.85, 0.00311302/step, 0.0151846 hours remaining, 240.789062 MB of memory in use. ENERGY: 482440 3868.0330 20540.4161 14642.0942 265.4814 -203526.1791 3105.9596 113.4040 0.0000 51920.8116 -109069.9792 298.3896 -160990.7908 -108713.0974 298.6985 252.1930 269.9572 764380.3531 3.3231 2.9562 PRESSURE: 482480 314.514 118.742 21.6345 -35.8863 -26.1787 -336.488 36.6055 -358.162 166.178 GPRESSURE: 482480 382.22 50.0564 -6.62531 -84.7302 -78.3633 -323.558 -4.0667 -272.175 244.292 PRESSAVG: 482480 -13.8029 80.2715 -51.4583 -50.3786 62.9032 -15.333 -36.6562 16.8072 -61.5021 GPRESSAVG: 482480 -10.7947 80.3872 -44.9236 -48.9854 66.1644 -12.2341 -40.1807 17.9597 -66.7996 TIMING: 482480 CPU: 1538.98, 0.00316078/step Wall: 1538.98, 0.00316078/step, 0.0153824 hours remaining, 240.789062 MB of memory in use. ENERGY: 482480 3950.3837 20401.9450 14617.9060 254.7047 -203783.6522 3316.4854 113.9975 0.0000 52049.7429 -109078.4869 299.1306 -161128.2298 -108718.1561 298.3455 151.5045 182.7160 763740.0442 -4.1340 -3.8099 PRESSURE: 482520 -12.8433 2.34031 -34.8657 -131.211 -4.45961 -7.22298 -19.281 -86.604 -0.462216 GPRESSURE: 482520 35.921 43.215 46.3995 57.4189 -36.4359 45.0559 -23.3914 -172.498 56.1585 PRESSAVG: 482520 -65.8793 69.4434 19.0628 -86.222 89.8615 -2.17965 37.2121 -56.2533 -2.7851 GPRESSAVG: 482520 -58.427 73.4395 22.4062 -87.3445 78.7991 -1.94352 32.82 -60.4626 -0.0831122 TIMING: 482520 CPU: 1539.11, 0.00314577/step Wall: 1539.11, 0.00314577/step, 0.0152745 hours remaining, 240.789062 MB of memory in use. ENERGY: 482520 3992.2068 20399.5959 14566.1380 246.7357 -203651.2157 3400.1924 112.9284 0.0000 51822.7515 -109110.6670 297.8261 -160933.4185 -108739.6083 298.8822 -5.9217 18.5479 763575.3947 7.0657 6.7630 PRESSURE: 482560 -385.757 97.0746 -71.3605 25.219 -182.957 39.7101 -63.4829 -120.238 721.211 GPRESSURE: 482560 -305.357 -25.5791 -99.3467 -4.37873 -126.508 17.5293 -130.711 -205.514 645.983 PRESSAVG: 482560 -138.028 33.2142 -50.5745 -62.2933 -15.3479 80.6739 -30.2425 -46.242 50.4997 GPRESSAVG: 482560 -143.371 28.5745 -65.911 -58.0132 -8.59132 74.2988 -20.3212 -49.5377 47.9393 TIMING: 482560 CPU: 1539.23, 0.00311487/step Wall: 1539.23, 0.00311487/step, 0.0150898 hours remaining, 240.789062 MB of memory in use. ENERGY: 482560 3965.0969 20507.2999 14616.5018 251.9536 -203780.1716 3284.8934 126.3560 0.0000 51935.8826 -109092.1874 298.4762 -161028.0700 -108734.3265 298.0476 50.8320 71.3728 763532.2165 -34.2922 -34.6742 PRESSURE: 482600 -200.715 -33.0846 -61.9032 -55.9434 -226.829 185.091 -32.4874 38.154 -384.794 GPRESSURE: 482600 -183.479 -88.3009 -105.132 2.30349 -231.571 250.168 -62.5464 75.4225 -332.148 PRESSAVG: 482600 -76.4517 63.4346 -177.169 9.30812 -35.5182 88.9861 -164.579 -51.1512 -29.8476 GPRESSAVG: 482600 -79.1849 62.2322 -173.691 6.38633 -34.9768 97.9391 -165.404 -41.5132 -27.4444 TIMING: 482600 CPU: 1539.36, 0.00311647/step Wall: 1539.36, 0.00311647/step, 0.015063 hours remaining, 240.789062 MB of memory in use. ENERGY: 482600 4002.3344 20399.7552 14656.2227 239.3870 -203132.1208 2636.0261 121.9818 0.0000 52092.8743 -108983.5393 299.3785 -161076.4136 -108624.9051 298.7720 -270.7792 -249.0662 763716.1591 -47.2725 -47.2020 PRESSURE: 482640 -199.362 -128.448 -162.767 -104.7 -140.872 -186.233 -168.354 -266.558 -58.348 GPRESSURE: 482640 -177.936 -170.825 -234.816 -133.293 -37.2797 -48.1456 -22.3859 -232.584 -102.072 PRESSAVG: 482640 -73.113 -110.591 -28.5651 -101.224 66.0851 159.213 -14.6108 35.1602 -70.438 GPRESSAVG: 482640 -76.2349 -108.456 -36.4741 -96.6296 60.8518 158.372 -3.65217 26.9846 -64.1314 TIMING: 482640 CPU: 1539.48, 0.00307955/step Wall: 1539.48, 0.00307955/step, 0.0148503 hours remaining, 240.789062 MB of memory in use. ENERGY: 482640 3947.6304 20507.6075 14613.2544 239.0817 -203607.8446 3125.6619 113.5176 0.0000 52240.0920 -108820.9990 300.2245 -161061.0911 -108464.4663 299.6605 -132.8608 -105.7627 762078.1241 -25.8220 -26.5049 PRESSURE: 482680 -257.752 -104.76 240.269 -94.3402 -117.57 66.1539 161.036 133.171 -124.736 GPRESSURE: 482680 -280.513 -31.8818 221.677 -186.676 -157.312 85.7613 182.063 147.722 16.4921 PRESSAVG: 482680 -53.7676 -201.804 31.125 -180.85 46.9067 68.0433 -9.8237 68.2083 44.0212 GPRESSAVG: 482680 -52.4776 -205.41 42.9559 -185.086 46.5555 59.2149 -21.881 74.4011 43.5889 TIMING: 482680 CPU: 1539.6, 0.00308976/step Wall: 1539.6, 0.00308976/step, 0.0148652 hours remaining, 240.789062 MB of memory in use. ENERGY: 482680 4016.0926 20332.3437 14694.8144 245.1496 -203440.1284 3038.4322 124.7743 0.0000 52180.4675 -108808.0541 299.8819 -160988.5216 -108448.4763 300.0757 -166.6858 -140.4442 763262.4525 12.3868 12.5556 PRESSURE: 482720 -254.015 -4.61008 -204.372 -23.4732 320.345 -273.744 -254.396 -145.658 77.8467 GPRESSURE: 482720 -211.175 -13.1399 -169.423 -22.3618 380.634 -161.755 -259.248 -140.404 46.7124 PRESSAVG: 482720 -54.9962 -64.5714 48.683 -68.5765 113.881 -24.1781 -28.2117 82.0795 16.8073 GPRESSAVG: 482720 -56.4007 -62.0035 44.8199 -64.7953 118.104 -21.8466 -28.8186 80.542 13.4028 TIMING: 482720 CPU: 1539.73, 0.00309639/step Wall: 1539.73, 0.00309639/step, 0.0148627 hours remaining, 240.789062 MB of memory in use. ENERGY: 482720 3944.9533 20447.3426 14613.6255 268.3607 -203673.3294 3094.2824 124.6164 0.0000 52301.9687 -108878.1798 300.5801 -161180.1485 -108509.5298 299.9557 48.0587 72.0570 763762.6371 25.2308 25.0354 PRESSURE: 482760 123.675 18.9664 -14.1321 -43.7373 161.651 -451.471 -68.6499 -281.171 191.183 GPRESSURE: 482760 146.005 -27.1012 -35.9275 -75.5823 166.308 -419.492 -17.73 -301.302 244.921 PRESSAVG: 482760 4.42154 -46.4918 -19.1272 -87.7648 49.1011 -139.396 -64.7992 13.7312 51.3838 GPRESSAVG: 482760 8.07949 -50.178 -26.1947 -90.9322 46.7272 -139.072 -60.2938 14.4741 49.3531 TIMING: 482760 CPU: 1539.85, 0.00308773/step Wall: 1539.85, 0.00308773/step, 0.0147868 hours remaining, 240.789062 MB of memory in use. ENERGY: 482760 3998.4751 20547.5098 14574.9447 257.5061 -204018.1747 3333.0705 116.7407 0.0000 52371.8520 -108818.0758 300.9818 -161189.9278 -108452.8885 299.9042 158.8364 185.7451 764047.4961 34.9688 34.7199 PRESSURE: 482800 18.9905 -34.8196 108.005 -104.201 -68.4298 -60.0721 37.1198 -13.7318 102.127 GPRESSURE: 482800 9.88158 70.1269 129.288 11.3168 13.5495 -70.8219 -101.89 148.486 98.7806 PRESSAVG: 482800 -179.097 87.9899 16.0389 22.5224 78.4017 -202.75 -53.7109 -83.3159 29.9537 GPRESSAVG: 482800 -180.208 97.0995 20.2499 35.5854 80.3462 -198.24 -66.7377 -80.4433 28.0573 TIMING: 482800 CPU: 1539.98, 0.00313396/step Wall: 1539.98, 0.00313395/step, 0.0149733 hours remaining, 240.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 482800 4020.9920 20487.8573 14624.8518 262.8783 -203367.5608 2898.6606 111.9602 0.0000 52179.8839 -108780.4767 299.8785 -160960.3606 -108414.6032 299.4829 17.5624 40.7372 764732.5244 -23.5803 -23.9349 PRESSURE: 482840 3.91233 30.3161 13.0138 -48.086 260.92 -63.1446 6.67841 -63.8642 81.8176 GPRESSURE: 482840 102.639 -68.6951 40.141 62.0521 206.214 -75.1447 39.8716 -36.6656 113.208 PRESSAVG: 482840 -112.622 135.485 -5.81029 56.5207 84.9178 4.29032 -40.2841 19.8487 110.326 GPRESSAVG: 482840 -106.96 137.86 -9.23222 44.3326 82.339 0.956521 -26.9147 15.7258 108.824 TIMING: 482840 CPU: 1540.1, 0.00311016/step Wall: 1540.1, 0.00311016/step, 0.0148251 hours remaining, 240.789062 MB of memory in use. ENERGY: 482840 4041.1840 20690.7956 14632.1531 251.7561 -203612.9773 3295.5603 109.1712 0.0000 51799.5387 -108792.8184 297.6927 -160592.3571 -108436.8259 299.4607 115.5499 140.6870 764579.6695 27.5406 28.0676 PRESSURE: 482880 -165.481 6.12661 58.8824 -15.0254 -285.539 -145.06 61.9962 -211.472 -320.18 GPRESSURE: 482880 -149.084 34.2019 -48.7194 -67.2863 -193.51 -145.042 85.0235 -163.496 -367.001 PRESSAVG: 482880 30.5489 125.347 20.6631 75.7923 4.3739 -8.53558 23.7373 -47.9263 8.64023 GPRESSAVG: 482880 27.9677 117.46 27.2732 78.8946 6.23645 1.01149 11.7345 -48.5093 8.35699 TIMING: 482880 CPU: 1540.22, 0.00308127/step Wall: 1540.22, 0.00308127/step, 0.0146531 hours remaining, 240.789062 MB of memory in use. ENERGY: 482880 4039.9846 20462.2146 14621.1661 248.7998 -203018.2803 2795.4198 111.7549 0.0000 51970.0918 -108768.8489 298.6728 -160738.9406 -108395.8590 298.9845 -257.0664 -236.5318 765009.3445 14.5210 14.1870 PRESSURE: 482920 -354.845 128.22 59.7166 101.642 -221.337 65.521 42.9864 12.7078 188.401 GPRESSURE: 482920 -236.312 186.061 51.9554 183.915 -250.359 -6.80342 -49.9458 -75.2094 169.421 PRESSAVG: 482920 -37.3823 84.5567 -42.593 70.5083 90.2963 104.36 -51.8078 42.6018 -81.9047 GPRESSAVG: 482920 -32.9667 90.185 -46.3079 63.7677 84.4283 95.3914 -47.1805 45.5818 -80.5214 TIMING: 482920 CPU: 1540.35, 0.00308018/step Wall: 1540.35, 0.00308018/step, 0.0146138 hours remaining, 240.789062 MB of memory in use. ENERGY: 482920 3956.3383 20542.9591 14548.7313 244.9387 -203454.2948 3011.1349 120.8872 0.0000 52207.4545 -108821.8508 300.0370 -161029.3053 -108460.5554 299.3515 -129.2604 -105.7500 764035.9831 -9.6635 -9.6866 PRESSURE: 482960 80.9385 55.3132 186.503 44.3793 -236.211 174.41 138.51 72.3672 -472.157 GPRESSURE: 482960 142.539 67.1527 213.232 41.8607 -173.011 118.119 109.374 127.905 -499.441 PRESSAVG: 482960 -82.9236 67.923 131.307 48.872 21.7126 154.978 95.346 83.1307 24.3805 GPRESSAVG: 482960 -90.1821 66.2695 136.48 49.7464 32.5909 157.278 96.0616 82.045 21.9063 TIMING: 482960 CPU: 1540.47, 0.00312517/step Wall: 1540.47, 0.00312517/step, 0.0147925 hours remaining, 240.789062 MB of memory in use. ENERGY: 482960 4003.0243 20520.6051 14670.5440 253.4197 -203287.5779 2920.1509 122.4118 0.0000 51871.7739 -108925.6483 298.1078 -160797.4222 -108559.6544 298.8098 -209.1430 -176.6378 763893.5430 -12.2768 -11.8949 PRESSURE: 483000 -262.025 53.2147 -85.3546 49.8697 55.2742 211.56 -160.668 101.092 255.631 GPRESSURE: 483000 -194.4 -18.9859 -111.056 68.9142 43.3962 219.158 -105.877 -6.63526 282.674 PRESSAVG: 483000 -28.9963 6.4929 103.877 -13.8038 139.41 34.6412 39.2791 -73.8718 -69.8021 GPRESSAVG: 483000 -24.0433 6.03313 101.303 -9.89959 131.136 26.0578 34.0539 -71.5465 -68.5397 TIMING: 483000 CPU: 1540.6, 0.00319119/step Wall: 1540.6, 0.00319119/step, 0.0150695 hours remaining, 240.789062 MB of memory in use. ENERGY: 483000 3960.3079 20406.5748 14605.5692 240.4975 -202997.9127 3041.7971 119.0030 0.0000 51676.9864 -108947.1768 296.9884 -160624.1632 -108581.1375 298.3846 16.2935 43.8899 764686.0592 13.5371 12.8508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 483000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 483000 WRITING COORDINATES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 483040 292.862 -256.172 169.774 -234.376 405.37 138.227 175.419 -42.7353 4.94218 GPRESSURE: 483040 216.95 -331.888 161.825 -171.691 463.819 70.6614 117.97 24.4777 84.4418 PRESSAVG: 483040 -54.2965 -91.6368 -10.1749 -72.431 84.4521 146.55 -30.9193 -2.55627 45.1034 GPRESSAVG: 483040 -59.2907 -92.8979 -9.39894 -71.6587 82.6887 158.78 -25.9594 -11.8741 52.0072 TIMING: 483040 CPU: 1540.94, 0.00847907/step Wall: 1540.94, 0.00847907/step, 0.0399458 hours remaining, 240.789062 MB of memory in use. ENERGY: 483040 3957.6138 20600.6084 14519.4402 256.4603 -203702.1994 3416.0387 125.1201 0.0000 51899.5865 -108927.3315 298.2676 -160826.9180 -108558.4149 297.7261 234.3911 255.0701 763097.3176 25.0863 25.1351 PRESSURE: 483080 -235.575 -50.6822 28.5231 -44.3238 134.093 148.469 41.5833 -1.36308 -489.094 GPRESSURE: 483080 -164.108 31.1253 28.0051 6.0529 100.916 150.567 40.9916 87.017 -445.768 PRESSAVG: 483080 -75.1329 15.1985 -59.2814 25.9563 148.437 93.5076 -44.3591 -84.9027 41.9528 GPRESSAVG: 483080 -74.2245 5.7155 -59.5587 29.1228 152.737 90.2349 -39.2444 -75.1247 34.5905 TIMING: 483080 CPU: 1541.06, 0.00309634/step Wall: 1541.06, 0.00309634/step, 0.0145528 hours remaining, 240.789062 MB of memory in use. ENERGY: 483080 4078.9340 20442.0219 14596.5063 274.6385 -203227.3542 2869.5754 118.4097 0.0000 52056.8252 -108790.4432 299.1713 -160847.2683 -108426.3790 298.6380 -196.8588 -169.6532 763336.1145 38.4191 37.7010 PRESSURE: 483120 384.942 -17.8631 88.1268 -11.7691 -26.4605 14.0072 105.485 -17.1301 -291.184 GPRESSURE: 483120 351.888 -10.4402 122.769 -49.879 81.425 35.2309 127 -39.8053 -308.396 PRESSAVG: 483120 14.71 -91.9065 -11.2519 -90.7495 0.197592 122.942 6.52875 26.2352 -35.0992 GPRESSAVG: 483120 16.0168 -86.9 -6.30431 -92.782 -1.22976 119.622 6.9504 19.0318 -34.8473 TIMING: 483120 CPU: 1541.19, 0.00310948/step Wall: 1541.19, 0.00310948/step, 0.01458 hours remaining, 240.789062 MB of memory in use. ENERGY: 483120 4030.8160 20477.2217 14518.2715 232.5703 -202997.8896 2847.5959 114.3193 0.0000 52023.0278 -108754.0673 298.9771 -160777.0950 -108389.0213 298.7558 22.4324 41.6390 764162.0262 -6.7305 -6.6868 PRESSURE: 483160 -51.917 44.0712 -87.1655 98.199 178.426 49.8169 -107.859 57.7344 -194.591 GPRESSURE: 483160 77.3842 22.117 -84.7032 183.86 140.482 54.9017 -45.2609 27.1414 -186.319 PRESSAVG: 483160 120.79 -25.1283 -3.22589 2.41645 46.8918 86.0553 -13.0108 72.0259 20.5246 GPRESSAVG: 483160 119.404 -18.926 -17.7538 -1.65138 52.5392 83.713 -4.71164 78.6857 15.8338 TIMING: 483160 CPU: 1541.31, 0.00313147/step Wall: 1541.31, 0.00313147/step, 0.0146483 hours remaining, 240.789062 MB of memory in use. ENERGY: 483160 4061.8010 20516.6664 14603.8290 254.8815 -203379.6103 3172.5887 123.0754 0.0000 51918.9425 -108727.8259 298.3789 -160646.7684 -108371.7947 298.8863 -22.6941 10.5158 763409.8876 62.7356 62.5923 PRESSURE: 483200 100.179 -126.85 17.5124 -74.303 179.214 41.6306 2.47625 6.57448 -147.958 GPRESSURE: 483200 97.2857 -108.743 58.8438 92.815 261.921 57.386 26.3284 -77.4938 -152.847 PRESSAVG: 483200 25.4003 48.659 54.043 109.1 25.752 65.4524 39.8518 62.8882 -42.862 GPRESSAVG: 483200 25.6013 53.7236 68.5138 112.618 18.885 73.6048 28.06 56.3742 -36.7977 TIMING: 483200 CPU: 1541.44, 0.00310494/step Wall: 1541.44, 0.00310494/step, 0.0144897 hours remaining, 240.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 483200 4029.5703 20566.2898 14545.2552 247.2526 -203095.0106 2970.7436 118.5088 0.0000 51930.2358 -108687.1545 298.4438 -160617.3903 -108331.3684 298.9355 43.8117 68.7866 764270.1555 2.7634 2.5629 PRESSURE: 483240 -67.8762 162.448 82.5337 200.328 -167.899 92.4789 23.8307 -54.3503 352.217 GPRESSURE: 483240 -42.8416 -50.4027 26.2858 217.623 -158.543 42.5709 -36.4644 49.4714 399.468 PRESSAVG: 483240 78.2096 -71.6343 14.8606 -34.2001 -106.676 120.926 -19.012 35.4438 -24.8482 GPRESSAVG: 483240 83.9675 -78.4952 9.71434 -37.4785 -108.478 111.388 -16.1251 45.8611 -28.4614 TIMING: 483240 CPU: 1541.56, 0.0031216/step Wall: 1541.56, 0.0031216/step, 0.0145328 hours remaining, 240.789062 MB of memory in use. ENERGY: 483240 4058.6779 20591.9907 14532.6154 232.5289 -203135.5194 3091.7756 121.1386 0.0000 51949.1296 -108557.6626 298.5524 -160506.7922 -108202.1485 299.4481 38.8142 66.0280 764071.0039 -17.7716 -17.6574 PRESSURE: 483280 -104.146 -211.732 0.187725 -215.898 24.4678 391.879 -70.5991 221.745 -253.477 GPRESSURE: 483280 -48.8847 -62.3158 -129.229 -144.394 89.7154 370.061 21.1986 160.015 -295.917 PRESSAVG: 483280 -235.061 -51.5506 92.2327 -29.6434 164.884 234.757 24.8574 63.8331 -43.4048 GPRESSAVG: 483280 -244.023 -36.0357 77.8811 -31.3067 170.896 241.974 31.2157 54.0499 -42.4554 TIMING: 483280 CPU: 1541.69, 0.00311544/step Wall: 1541.69, 0.00311545/step, 0.0144695 hours remaining, 240.789062 MB of memory in use. ENERGY: 483280 4006.2098 20439.1401 14534.1369 242.1224 -202998.4030 2967.8907 119.4714 0.0000 52095.3077 -108594.1240 299.3924 -160689.4317 -108234.6148 299.0197 -111.0518 -85.0287 762765.4922 -37.8606 -38.5274 PRESSURE: 483320 -370.636 300.391 226.081 238.912 172.368 -20.2853 166.733 -49.3662 -106.001 GPRESSURE: 483320 -393.101 86.7019 202.092 248.293 183.148 19.3807 73.9013 -94.8213 -23.3632 PRESSAVG: 483320 -60.9754 45.4954 73.892 11.333 54.7114 67.2572 10.8793 -39.9356 -48.6947 GPRESSAVG: 483320 -59.5298 24.5686 85.4894 9.10988 52.4208 65.6362 -0.500495 -30.5876 -48.1385 TIMING: 483320 CPU: 1541.81, 0.00312786/step Wall: 1541.81, 0.00312786/step, 0.0144924 hours remaining, 240.789062 MB of memory in use. ENERGY: 483320 3993.6444 20492.6754 14513.1626 246.3842 -202809.0062 2746.7193 113.4104 0.0000 52103.8558 -108599.1541 299.4416 -160703.0099 -108233.8445 300.0286 -101.4230 -77.7723 763550.8736 -18.3195 -18.4158 PRESSURE: 483360 -8.98557 -9.56466 176.909 -99.7101 -206.025 88.458 128.114 170.249 39.323 GPRESSURE: 483360 61.8344 -7.3833 230.428 13.5817 -168.033 144.749 123.278 118.611 20.8771 PRESSAVG: 483360 -39.4428 116.707 80.0713 39.5893 75.4574 -7.83374 24.4498 27.6153 116.61 GPRESSAVG: 483360 -40.0217 121.541 90.1671 44.7311 77.2314 -2.28104 19.3392 19.0099 114.151 TIMING: 483360 CPU: 1541.94, 0.00313989/step Wall: 1541.94, 0.00313989/step, 0.0145133 hours remaining, 240.789062 MB of memory in use. ENERGY: 483360 4032.9543 20626.2927 14602.8444 245.9295 -203063.6318 3062.9865 121.2175 0.0000 51888.1580 -108483.2489 298.2020 -160371.4069 -108135.0484 299.8347 -58.5624 -28.4407 764248.9877 50.8748 50.4535 PRESSURE: 483400 -318.004 -17.8077 54.8919 -68.9046 -101.483 -162.62 24.759 -58.4451 -240.994 GPRESSURE: 483400 -398.561 -31.2427 61.594 -76.4765 4.73854 -110.011 94.1145 -26.1193 -197.178 PRESSAVG: 483400 -121.424 4.21073 80.992 -74.5434 101.759 -49.2001 46.5888 46.1563 -3.71965 GPRESSAVG: 483400 -121.229 0.703372 78.3824 -78.585 102.587 -61.2823 50.6024 46.6183 -4.33505 TIMING: 483400 CPU: 1542.06, 0.00312181/step Wall: 1542.06, 0.00312181/step, 0.014395 hours remaining, 240.789062 MB of memory in use. ENERGY: 483400 3981.1211 20551.2471 14657.0286 237.2822 -202865.3529 2862.7798 118.0785 0.0000 51976.6335 -108481.1820 298.7104 -160457.8156 -108118.6753 298.8433 -220.1604 -197.0000 764628.7757 -7.7947 -7.6591 PRESSURE: 483440 -152.518 -11.5279 252.128 -60.4803 -182.362 -7.51144 310.012 99.2857 38.765 GPRESSURE: 483440 -91.4618 17.9732 246.834 85.9724 -114.403 -35.438 273.137 108.452 -19.2913 PRESSAVG: 483440 -175.333 61.6665 68.3723 11.454 5.88026 -135.019 77.7854 -27.3945 -5.83821 GPRESSAVG: 483440 -176.733 83.1294 64.1864 4.81953 6.79473 -130.694 81.9443 -23.3065 -7.36797 TIMING: 483440 CPU: 1542.19, 0.00313625/step Wall: 1542.19, 0.00313625/step, 0.0144268 hours remaining, 240.789062 MB of memory in use. ENERGY: 483440 3999.5865 20567.1079 14550.2100 267.9202 -202587.0098 2675.5366 131.0568 0.0000 51891.3543 -108504.2374 298.2203 -160395.5917 -108145.0966 298.9082 -98.7050 -75.0519 764932.0611 -58.4302 -59.1020 PRESSURE: 483480 -277.487 -124.25 -205.115 -188.912 241.899 -248.262 -103.541 -204.774 -265.533 GPRESSURE: 483480 -291.88 -177.679 -214.88 -101.765 188.142 -227.793 -71.2309 -134.769 -143.97 PRESSAVG: 483480 -24.566 28.9154 23.8567 -24.2383 193.76 -93.8362 109.212 2.21158 -7.9907 GPRESSAVG: 483480 -24.2279 9.34143 19.157 -20.4467 189.553 -97.2955 111.378 10.4095 -4.08909 TIMING: 483480 CPU: 1542.31, 0.00307841/step Wall: 1542.31, 0.00307841/step, 0.0141265 hours remaining, 240.789062 MB of memory in use. ENERGY: 483480 4021.4402 20505.2066 14580.5561 248.2708 -203003.1529 2939.8120 126.2684 0.0000 52070.2010 -108511.3979 299.2482 -160581.5989 -108142.1588 299.2506 -100.3738 -82.5694 765305.7248 53.7343 53.7452 PRESSURE: 483520 -409.082 43.5076 -69.5718 -35.3288 -132.857 16.145 39.3223 -30.7757 -167.068 GPRESSURE: 483520 -272.52 -80.1139 -148.115 23.3697 -108.224 1.81206 3.07084 -226.556 -250.939 PRESSAVG: 483520 -149.348 -25.1322 -133.235 -96.192 86.8262 -31.0684 -28.2862 -41.144 -0.504812 GPRESSAVG: 483520 -148.773 -22.0872 -125.339 -96.8789 85.7333 -25.8631 -33.6353 -55.2944 -0.949592 TIMING: 483520 CPU: 1542.43, 0.00308443/step Wall: 1542.43, 0.00308443/step, 0.0141199 hours remaining, 240.789062 MB of memory in use. ENERGY: 483520 3999.7971 20571.4462 14574.2558 251.3116 -202983.9826 2883.5389 106.5576 0.0000 51957.6806 -108639.3947 298.6015 -160597.0754 -108273.8257 298.9995 -236.3355 -210.5611 764946.7810 -21.0090 -21.3297 PRESSURE: 483560 203.201 -33.3725 -100.27 -87.1919 244.156 274.491 -65.2176 205.702 76.4804 GPRESSURE: 483560 241.632 8.4436 -113.734 16.1485 210.757 359.187 -75.836 80.0206 147.832 PRESSAVG: 483560 -44.4545 67.5112 -60.5504 -4.36078 -16.4579 140.441 12.911 68.588 -41.7071 GPRESSAVG: 483560 -44.8736 65.6875 -66.7431 3.04457 -15.8151 138.103 3.68289 69.5408 -42.234 TIMING: 483560 CPU: 1542.56, 0.00309619/step Wall: 1542.56, 0.00309619/step, 0.0141392 hours remaining, 240.789062 MB of memory in use. ENERGY: 483560 4048.6747 20584.4682 14544.3990 248.4773 -203146.8470 3094.0289 113.1705 0.0000 51848.3525 -108665.2760 297.9732 -160513.6284 -108305.0121 298.1512 174.6125 200.0737 764516.5040 -34.2065 -34.3076 PRESSURE: 483600 60.5246 -214.879 289.497 -232.086 261.42 225.179 234.992 163.897 57.8183 GPRESSURE: 483600 31.6019 -171.328 281.648 -206.119 330.198 176.8 125.113 125.707 100.088 PRESSAVG: 483600 -83.6304 -43.8944 -35.5899 -79.7392 113.591 85.4597 -46.3729 10.5822 11.2499 GPRESSAVG: 483600 -82.7565 -37.3112 -34.2696 -85.0172 109.785 81.8449 -28.7309 12.3676 15.1399 TIMING: 483600 CPU: 1542.68, 0.00313184/step Wall: 1542.68, 0.00313184/step, 0.0142673 hours remaining, 240.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 483600 3936.8843 20599.4610 14558.6833 254.6369 -203180.5656 3082.6643 116.9980 0.0000 52075.1459 -108556.0919 299.2766 -160631.2379 -108192.3918 298.8501 126.5875 153.9627 765048.3820 13.7369 14.0560 PRESSURE: 483640 40.4043 -179.542 -92.9373 -168.769 9.16233 270.619 -154.632 252.623 16.4079 GPRESSURE: 483640 48.423 -142.925 -34.6156 -190.791 54.5893 304.543 -117.71 155.732 26.0235 PRESSAVG: 483640 -50.6545 -96.6247 19.0938 -90.5269 69.2237 150.877 -49.2991 121.377 -52.2049 GPRESSAVG: 483640 -53.3584 -101.748 18.9336 -87.7419 70.3947 152.75 -53.7034 128.835 -52.4281 TIMING: 483640 CPU: 1542.81, 0.00312193/step Wall: 1542.81, 0.00312193/step, 0.0141874 hours remaining, 240.789062 MB of memory in use. ENERGY: 483640 3970.3032 20572.3070 14555.1523 252.9797 -203012.2378 2920.6213 118.5861 0.0000 52028.2688 -108594.0194 299.0072 -160622.2882 -108231.3740 298.7150 21.9915 43.0119 764923.2423 -11.2119 -11.7973 PRESSURE: 483680 -42.3661 84.1395 62.7283 81.3419 -199.812 -80.1599 27.925 -67.3279 233.572 GPRESSURE: 483680 -43.2457 88.3998 83.8269 42.3538 -139.519 -122.08 -17.3026 11.8235 262.314 PRESSAVG: 483680 -20.6813 -28.1055 -12.1809 -20.6926 8.16062 123.413 -71.3885 124.061 31.6278 GPRESSAVG: 483680 -19.15 -30.0172 -13.6205 -15.2133 9.5565 123.919 -65.1376 120.145 32.3536 TIMING: 483680 CPU: 1542.93, 0.00312036/step Wall: 1542.93, 0.00312036/step, 0.0141456 hours remaining, 240.789062 MB of memory in use. ENERGY: 483680 4016.7259 20548.9564 14536.0281 232.9486 -203523.3330 3289.2651 110.3354 0.0000 52231.2758 -108557.7976 300.1739 -160789.0734 -108192.8881 299.3899 -2.8688 26.5164 765129.5279 6.3690 7.5867 PRESSURE: 483720 -445.45 170.486 -67.1994 142.727 428.067 263.238 -52.3486 233.186 285.716 GPRESSURE: 483720 -334.948 88.2563 -154.531 253.7 339.514 201.616 20.9237 116.242 332.336 PRESSAVG: 483720 87.0774 82.0442 -74.4464 67.6242 63.2496 -3.60137 -65.545 -9.78086 27.4618 GPRESSAVG: 483720 88.2471 85.9871 -67.8931 65.1037 66.0784 0.465273 -82.9794 -14.5276 21.3329 TIMING: 483720 CPU: 1543.06, 0.00312882/step Wall: 1543.06, 0.00312882/step, 0.0141492 hours remaining, 240.789062 MB of memory in use. ENERGY: 483720 3997.9172 20454.5854 14494.7434 268.7132 -203131.6928 3001.9291 117.4460 0.0000 52157.6051 -108638.7535 299.7505 -160796.3586 -108267.0936 299.6729 89.4441 112.3007 765382.5998 59.2630 58.5528 PRESSURE: 483760 -63.4927 -111.824 18.6474 -147.857 -274.711 -61.2755 12.6833 -79.0901 -161.57 GPRESSURE: 483760 -107.402 -97.3238 96.0717 -58.0608 -169.151 -25.8353 153.428 -50.2166 -155.468 PRESSAVG: 483760 -78.8071 48.8806 -96.1535 10.0995 44.7427 115.994 -94.9729 94.256 -45.0989 GPRESSAVG: 483760 -83.7742 44.112 -96.2118 1.74018 45.264 118.63 -92.1797 95.3976 -40.6138 TIMING: 483760 CPU: 1543.18, 0.00311006/step Wall: 1543.18, 0.00311006/step, 0.0140298 hours remaining, 240.789062 MB of memory in use. ENERGY: 483760 3929.0556 20450.8334 14546.7828 237.0444 -203148.5582 3089.5715 118.1905 0.0000 52176.4514 -108600.6285 299.8588 -160777.0800 -108232.8275 299.3800 -166.5914 -144.0070 765946.7921 -26.3878 -26.3747 PRESSURE: 483800 -389.283 -86.5348 -203.168 -74.6872 373.451 -2.14308 -196.464 -51.7328 2.09248 GPRESSURE: 483800 -211.969 -84.944 -313.091 -109.816 235.923 37.1115 -146.859 -66.1758 54.9829 PRESSAVG: 483800 -154.778 39.5212 -61.3562 36.1655 155.618 -56.4048 -59.6437 -75.4824 51.4384 GPRESSAVG: 483800 -146.129 40.1378 -67.1527 52.0161 149.023 -60.7573 -49.1634 -75.7144 47.9879 TIMING: 483800 CPU: 1543.31, 0.00310559/step Wall: 1543.31, 0.00310559/step, 0.0139752 hours remaining, 240.789062 MB of memory in use. ENERGY: 483800 4000.7815 20488.3679 14599.6278 243.0391 -203227.4989 3140.1848 120.9611 0.0000 52013.6976 -108620.8391 298.9234 -160634.5368 -108264.3708 298.6390 -4.5798 26.3122 764986.7106 17.4264 16.9606 PRESSURE: 483840 -339.982 19.4017 -120.353 29.9017 172.564 33.8684 -108.628 -41.2911 28.0448 GPRESSURE: 483840 -448.579 95.2407 -216.486 -20.2449 239.85 72.5547 -37.8455 -146.908 148.337 PRESSAVG: 483840 -84.8413 -112.564 -83.462 -111.6 75.2586 -32.0064 -70.1347 -97.4646 -2.75767 GPRESSAVG: 483840 -88.453 -108.24 -83.4889 -125.953 77.2098 -30.3583 -73.6576 -95.1094 0.0496551 TIMING: 483840 CPU: 1543.43, 0.00312575/step Wall: 1543.43, 0.00312575/step, 0.0140311 hours remaining, 240.789062 MB of memory in use. ENERGY: 483840 4050.6237 20643.1693 14540.1098 237.7064 -203156.0501 3097.2299 110.4107 0.0000 51890.3619 -108586.4383 298.2146 -160476.8002 -108231.6410 298.7020 -46.4577 -20.1305 765994.6479 -4.1135 -3.7312 PRESSURE: 483880 -215.782 222.865 -130.458 226.808 35.8401 80.6839 -93.2281 -34.3605 282.197 GPRESSURE: 483880 -58.3632 93.7537 -125.498 270.493 -21.792 108.909 -18.4772 27.1636 243.089 PRESSAVG: 483880 -66.0998 -49.5948 -44.0544 -30.6959 85.0881 71.3302 -22.4834 -23.9461 49.6466 GPRESSAVG: 483880 -68.7084 -48.639 -40.3887 -23.6522 85.998 62.5318 -27.7195 -15.547 50.9367 TIMING: 483880 CPU: 1543.56, 0.00311492/step Wall: 1543.56, 0.00311493/step, 0.0139479 hours remaining, 240.789062 MB of memory in use. ENERGY: 483880 3994.9452 20545.9028 14589.7483 244.6217 -203449.8367 3047.4381 103.7219 0.0000 52354.7888 -108568.6700 300.8837 -160923.4588 -108197.1704 299.8932 34.0849 54.3114 765576.7186 22.8783 22.7421 PRESSURE: 483920 -188.504 -259.631 72.8451 -274.51 -25.0472 -98.6904 67.1853 -185.891 290.812 GPRESSURE: 483920 -183.306 -342.938 111.78 -301.707 63.7248 -106.585 125.937 -314.494 296.889 PRESSAVG: 483920 42.6878 -23.4761 -120.489 -36.7818 84.45 67.2637 -98.835 -42.1417 -39.5713 GPRESSAVG: 483920 46.3206 -34.2895 -117.975 -31.49 83.4491 76 -94.0024 -53.3973 -40.2686 TIMING: 483920 CPU: 1543.68, 0.00310476/step Wall: 1543.68, 0.00310475/step, 0.0138679 hours remaining, 240.789062 MB of memory in use. ENERGY: 483920 4037.3117 20547.3660 14515.1360 256.2775 -203310.0433 3239.9552 111.8716 0.0000 52085.4364 -108516.6888 299.3357 -160602.1252 -108155.8389 299.6193 25.7533 59.1028 764738.8432 29.1888 29.8337 PRESSURE: 483960 303.785 29.2698 -47.0415 3.77213 190.32 143.037 -86.8751 163.812 91.3004 GPRESSURE: 483960 330.001 47.4822 19.7716 -43.1209 219.24 188.033 -211.297 41.5409 124.688 PRESSAVG: 483960 19.9452 -2.94165 55.6005 -22.083 -52.8259 -28.4259 34.2031 -63.7485 -31.3168 GPRESSAVG: 483960 10.1304 1.43036 56.851 -31.4406 -49.9097 -23.8897 34.5748 -67.9978 -26.9454 TIMING: 483960 CPU: 1543.81, 0.00316103/step Wall: 1543.81, 0.00316104/step, 0.0140842 hours remaining, 240.789062 MB of memory in use. ENERGY: 483960 3986.6962 20567.2844 14525.0921 265.2420 -203397.7747 3292.3204 113.9149 0.0000 52013.7636 -108633.4610 298.9238 -160647.2246 -108279.9818 299.7553 195.1350 224.6430 764387.1806 -21.3992 -22.2416 PRESSURE: 484000 68.7978 -176.938 -160.538 -172.586 -43.3618 -128.249 -172.627 -46.5806 131.947 GPRESSURE: 484000 38.1388 -199.303 -51.7477 -136.854 21.2794 -115.3 -286.156 -76.2504 179.625 PRESSAVG: 484000 -101.413 -67.0815 94.0004 -80.7543 -68.0973 2.75294 67.9722 55.0432 101.69 GPRESSAVG: 484000 -91.7738 -62.4986 89.8314 -85.6957 -68.8446 2.37798 66.3687 65.8656 90.9588 TIMING: 484000 CPU: 1543.93, 0.00316288/step Wall: 1543.93, 0.00316288/step, 0.0140572 hours remaining, 240.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 484000 3945.9832 20582.1951 14548.5774 250.8549 -203329.5859 3206.3926 111.3252 0.0000 52077.6323 -108606.6252 299.2909 -160684.2575 -108245.1594 298.8139 52.4611 79.6810 764573.2609 -22.6067 -23.2199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 484000 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: 484040 -107.54 -165.543 65.7234 -159.963 -128.631 -9.98071 68.9844 102.595 -495.028 GPRESSURE: 484040 -58.8086 -217.301 189.66 -108.331 -110.721 46.1805 23.8603 116.721 -495.601 PRESSAVG: 484040 2.38421 -27.479 45.6143 -22.1077 -44.3361 -48.1083 39.8498 51.3414 -80.8264 GPRESSAVG: 484040 -1.73867 -35.0511 45.695 -15.3801 -42.8944 -57.9117 43.7202 53.685 -79.9192 TIMING: 484040 CPU: 1544.08, 0.00376114/step Wall: 1544.08, 0.00376114/step, 0.0166744 hours remaining, 240.914062 MB of memory in use. ENERGY: 484040 4015.2157 20401.9398 14538.9575 250.7240 -203122.2978 2855.4312 121.0436 0.0000 52257.8040 -108681.1819 300.3263 -160938.9859 -108309.3038 299.3979 -243.7330 -221.7100 765217.5321 -40.9261 -41.5174 PRESSURE: 484080 -161.88 176.743 174.961 168.435 -245.374 63.8932 135.547 139.92 -179.805 GPRESSURE: 484080 -47.3644 160.311 196.484 104.512 -319.844 42.4182 186.914 108.663 -116.351 PRESSAVG: 484080 35.7369 -12.7741 161.362 -17.066 -14.1636 -49.4932 133.678 37.8224 65.1076 GPRESSAVG: 484080 38.6774 -8.44904 160.424 -12.3906 -16.0983 -52.639 137.251 33.8498 65.5993 TIMING: 484080 CPU: 1544.21, 0.00314509/step Wall: 1544.21, 0.00314508/step, 0.0139083 hours remaining, 240.914062 MB of memory in use. ENERGY: 484080 4009.8048 20387.5455 14547.2385 244.9919 -203037.2705 2835.3417 127.3370 0.0000 52199.8563 -108685.1549 299.9933 -160885.0112 -108308.1744 299.3012 -195.6863 -161.1865 764949.2969 28.8936 29.3928 PRESSURE: 484120 -59.5219 28.338 -159.645 -7.47596 -285.409 -148.645 -173.196 -37.0478 -194.098 GPRESSURE: 484120 -117.274 80.9268 -143.997 14.3016 -129.82 -113.697 -132.508 60.6543 -221.131 PRESSAVG: 484120 -18.4005 48.1907 67.3526 31.9235 49.7978 -35.9569 35.2836 57.2831 -15.3377 GPRESSAVG: 484120 -22.583 52.3142 65.9828 27.8034 51.8564 -27.2189 36.1865 57.2138 -13.9637 TIMING: 484120 CPU: 1544.33, 0.00311672/step Wall: 1544.33, 0.00311673/step, 0.0137482 hours remaining, 240.914062 MB of memory in use. ENERGY: 484120 3940.2662 20607.1573 14546.1120 225.7978 -202961.1926 2648.1788 119.8643 0.0000 52193.8854 -108679.9308 299.9590 -160873.8162 -108307.9938 298.6481 -179.6764 -156.0751 764646.1080 5.3532 5.1032 PRESSURE: 484160 -306.28 -88.5857 -160.015 -114.947 -162.685 -19.3782 -131.732 63.2046 204.465 GPRESSURE: 484160 -246.054 -132.553 -175.979 -39.8712 -151.574 -113.232 -201.295 180.332 215.726 PRESSAVG: 484160 -11.4723 33.893 -1.32453 -11.1337 63.6322 -70.6016 17.2893 31.2997 -19.1386 GPRESSAVG: 484160 -6.37357 33.7343 -0.627479 -13.2888 57.4812 -64.5932 6.94624 30.0704 -18.6997 TIMING: 484160 CPU: 1544.46, 0.00310065/step Wall: 1544.46, 0.00310065/step, 0.0136428 hours remaining, 240.914062 MB of memory in use. ENERGY: 484160 3955.1995 20624.8471 14537.3092 278.6902 -203039.6119 2902.3680 116.1187 0.0000 51904.6328 -108720.4464 298.2966 -160625.0792 -108361.1869 298.7815 -88.1668 -60.6338 763954.5735 11.0071 10.8026 PRESSURE: 484200 218.634 -62.1603 194.618 -65.07 -42.8267 80.4005 229.503 116.497 -124.505 GPRESSURE: 484200 216.483 -111.272 126.063 -34.9298 2.6875 -46.4728 222.434 42.0711 -89.036 PRESSAVG: 484200 41.9353 87.0381 -22.7426 73.315 91.9381 -100.254 3.89852 -34.184 9.95609 GPRESSAVG: 484200 34.2886 83.5926 -22.89 76.5723 98.5599 -109.405 -1.78655 -46.3414 10.8116 TIMING: 484200 CPU: 1544.58, 0.0030914/step Wall: 1544.58, 0.0030914/step, 0.0135678 hours remaining, 240.914062 MB of memory in use. ENERGY: 484200 4101.6654 20527.5050 14609.4620 251.6410 -203381.6361 3143.0287 108.9645 0.0000 52019.4334 -108619.9360 298.9564 -160639.3694 -108256.3214 299.4072 17.1004 43.3781 763025.0991 47.9432 47.8867 PRESSURE: 484240 -32.6969 33.5609 -44.3421 40.9583 96.6932 87.5629 -7.27271 84.3151 -261.326 GPRESSURE: 484240 -72.1113 -18.6766 -26.981 11.7756 165.708 137.217 58.2317 126.908 -197.382 PRESSAVG: 484240 -102.871 -30.4742 83.4528 -28.719 -155.069 26.039 116.692 19.5077 15.7715 GPRESSAVG: 484240 -102.058 -28.6349 87.6058 -27.3613 -159.542 26.5145 122.857 28.9813 17.4109 TIMING: 484240 CPU: 1544.71, 0.00310089/step Wall: 1544.71, 0.00310089/step, 0.013575 hours remaining, 240.914062 MB of memory in use. ENERGY: 484240 3989.4368 20367.2577 14626.0566 247.9578 -203126.0591 3048.6810 125.9309 0.0000 52106.4858 -108614.2525 299.4567 -160720.7383 -108244.3929 299.3647 -65.7765 -34.5952 763523.0019 -80.7228 -81.3961 PRESSURE: 484280 -399.111 136.089 -92.7262 156.628 -498.814 1.52545 -62.4774 -50.9389 121.317 GPRESSURE: 484280 -274.038 65.7979 -194.198 157.213 -521.333 47.6335 -24.5798 1.03514 97.1435 PRESSAVG: 484280 44.8106 -76.2067 -42.1027 -55.9483 43.6749 58.2907 -1.42062 50.9979 -69.885 GPRESSAVG: 484280 51.821 -78.3478 -44.5387 -65.2295 44.5516 60.9799 5.07768 51.3232 -76.0962 TIMING: 484280 CPU: 1544.83, 0.00312565/step Wall: 1544.83, 0.00312565/step, 0.0136487 hours remaining, 240.914062 MB of memory in use. ENERGY: 484280 4059.8495 20438.1542 14522.4113 246.9285 -203286.0860 3060.2455 131.4699 0.0000 52119.9718 -108707.0552 299.5342 -160827.0270 -108347.2672 299.5637 -258.8691 -232.7424 763714.0725 6.2002 6.7588 LDB: ============= START OF LOAD BALANCING ============== 1558.03 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1558.03 LDB: =============== DONE WITH MIGRATION ================ 1558.03 PRESSURE: 484320 189.246 -105.977 -29.199 -58.1732 -221.477 237.627 -97.1109 195.485 -234.294 GPRESSURE: 484320 182.093 -107.246 14.2417 5.4105 -123.223 249.687 -90.3248 56.7204 -231.617 PRESSAVG: 484320 4.83673 -87.922 41.4747 -51.235 -46.6307 76.2734 30.8258 19.5574 -15.9957 GPRESSAVG: 484320 -1.62904 -91.9588 41.7222 -43.5196 -47.2622 78.0511 23.41 19.4012 -10.282 TIMING: 484320 CPU: 1544.96, 0.00317226/step Wall: 1544.96, 0.00317226/step, 0.013817 hours remaining, 237.878906 MB of memory in use. ENERGY: 484320 3948.7994 20493.3608 14496.3377 271.4815 -203352.1384 2949.4431 117.4471 0.0000 52423.8334 -108651.4354 301.2805 -161075.2689 -108274.8785 299.8043 -88.8416 -57.5825 763479.4119 -19.2632 -19.7244 PRESSURE: 484360 13.8531 112.536 208.877 171.552 -208.975 14.1914 83.9733 -63.0795 299.598 GPRESSURE: 484360 89.4195 96.7883 249.927 169.449 -172.843 -61.2389 67.1429 -93.8788 246.89 PRESSAVG: 484360 -34.0737 -26.2644 189.983 23.9236 -116.405 51.0237 84.0804 -17.884 28.1992 GPRESSAVG: 484360 -31.0266 -25.2968 191.526 26.5243 -114.988 38.964 82.4369 -8.85144 23.5972 TIMING: 484360 CPU: 1545.08, 0.00311082/step Wall: 1545.08, 0.00311081/step, 0.0135148 hours remaining, 237.898438 MB of memory in use. ENERGY: 484360 3988.8592 20527.2517 14485.6213 255.5742 -203480.7093 3099.6179 105.6453 0.0000 52287.5361 -108730.6036 300.4972 -161018.1397 -108371.5751 299.7525 34.8254 54.4889 763588.6200 -40.7597 -40.8057 LDB: ============= START OF LOAD BALANCING ============== 1558.34 LDB: Largest compute 6998 load 0.030859 is 15.7% of average load 0.196396 LDB: Average compute 0.004363 is 2.2% of average load 0.196396 LDB: TIME 1558.34 LOAD: AVG 0.196396 MAX 0.217554 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.898 MB LDB: TIME 1558.34 LOAD: AVG 0.196396 MAX 0.217554 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.012 MB LDB: TIME 1558.34 LOAD: AVG 0.196396 MAX 0.217554 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 238.012 MB LDB: ============== END OF LOAD BALANCING =============== 1558.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1558.35 PRESSURE: 484400 238.733 105.428 -97.3934 161.666 85.2025 12.3406 -164.679 -58.6 -69.7202 GPRESSURE: 484400 146.983 83.3086 -96.3697 86.281 171.314 -42.7974 -138.237 -102.313 1.3025 PRESSAVG: 484400 49.3232 -108.708 90.1626 -42.6103 -99.388 59.6456 -22.466 -24.8668 6.43838 GPRESSAVG: 484400 42.1408 -115.103 88.3249 -43.6824 -99.0547 66.98 -15.59 -38.2249 12.7264 TIMING: 484400 CPU: 1545.22, 0.00343534/step Wall: 1545.22, 0.00343534/step, 0.0148865 hours remaining, 237.421875 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: 484400 4034.3616 20399.3907 14533.1913 251.2200 -203115.1469 2975.8413 110.5516 0.0000 52082.1502 -108728.4401 299.3168 -160810.5904 -108361.8997 299.3884 84.7384 106.5330 763004.9505 -14.5421 -14.7292 PRESSURE: 484440 77.4282 58.5982 -42.2089 92.5529 -87.2454 -35.5858 -20.001 -51.6724 206.256 GPRESSURE: 484440 285.221 50.519 -120.601 224.943 -89.9407 -24.9398 -60.4823 -55.3883 82.4138 PRESSAVG: 484440 -20.4283 -17.1205 -10.3805 23.5525 41.754 -69.0711 -30.001 -105.861 50.9115 GPRESSAVG: 484440 -17.6153 -2.80683 -9.86124 20.1238 43.1949 -67.1036 -26.71 -92.1651 47.5018 TIMING: 484440 CPU: 1545.34, 0.00311746/step Wall: 1545.34, 0.00311746/step, 0.0134744 hours remaining, 237.625000 MB of memory in use. ENERGY: 484440 3951.8614 20464.5277 14537.3860 254.9376 -202907.6548 2895.2718 122.3287 0.0000 51937.4509 -108743.8906 298.4852 -160681.3415 -108374.4659 299.3429 65.4794 92.5648 764304.1069 24.0791 24.3605 PRESSURE: 484480 -121.71 -134.047 -118.526 -110.082 -23.1748 -94.4088 -45.8503 -110.639 13.0938 GPRESSURE: 484480 -172.112 -89.4882 -116.759 -141.888 62.1349 -146.987 -35.1398 -128.302 54.8032 PRESSAVG: 484480 4.47044 -31.1345 7.14503 -0.23993 78.8285 -42.1285 53.1205 -53.4424 30.1076 GPRESSAVG: 484480 6.93551 -37.9033 10.3297 -9.80809 71.6066 -41.8624 43.1592 -61.0929 32.2623 TIMING: 484480 CPU: 1545.47, 0.00311706/step Wall: 1545.47, 0.00311706/step, 0.013438 hours remaining, 237.625000 MB of memory in use. ENERGY: 484480 4010.2353 20391.3322 14510.4736 267.0920 -202987.3221 2853.0882 120.9566 0.0000 52208.9708 -108625.1735 300.0457 -160834.1442 -108257.7815 299.5608 -43.9303 -18.3912 764074.9772 37.8022 36.9348 PRESSURE: 484520 -353.26 -171.706 -77.6521 -177.381 -109.749 90.6471 67.876 68.2384 -263.605 GPRESSURE: 484520 -242.877 -21.3921 -92.9079 -169.04 -133.688 61.6881 57.5456 121.6 -257.65 PRESSAVG: 484520 77.7213 -163.601 -180.949 -157.165 -50.3744 -70.8872 -58.7343 -97.9801 -19.3988 GPRESSAVG: 484520 75.1264 -167.002 -184.056 -149.072 -45.7812 -70.1302 -48.8214 -104.78 -19.5882 TIMING: 484520 CPU: 1545.59, 0.00312052/step Wall: 1545.59, 0.00312052/step, 0.0134182 hours remaining, 237.625000 MB of memory in use. ENERGY: 484520 4036.1789 20511.9579 14507.4559 241.8157 -202857.2606 2683.6897 119.7642 0.0000 52060.1729 -108696.2255 299.1905 -160756.3984 -108334.4345 299.2060 -242.2045 -211.4050 763665.8132 2.6494 3.2523 PRESSURE: 484560 255.071 -19.3924 -54.9003 -4.84137 19.88 286.193 60.8283 273.403 55.9469 GPRESSURE: 484560 182.741 -55.0813 -20.61 -26.1524 24.9462 80.0492 135.339 146.563 187.506 PRESSAVG: 484560 138.736 -101.007 -115.901 -101.577 -62.0792 114.044 20.1352 96.9225 26.2938 GPRESSAVG: 484560 135.382 -95.5718 -113.245 -99.0578 -60.3357 113.445 25.627 100.442 26.9118 TIMING: 484560 CPU: 1545.72, 0.00310911/step Wall: 1545.72, 0.00310911/step, 0.0133346 hours remaining, 237.625000 MB of memory in use. ENERGY: 484560 4036.5703 20468.5916 14494.9419 227.9131 -202681.6362 2798.9788 118.6863 0.0000 51828.3477 -108707.6064 297.8582 -160535.9542 -108355.3379 299.1707 110.2994 131.7308 764140.4047 34.3169 33.9860 PRESSURE: 484600 110.399 -192.608 74.5939 -148.673 183.01 87.945 143.675 80.1389 482.904 GPRESSURE: 484600 197.847 -97.2676 44.7624 -80.5696 184.522 155.359 126.783 185.144 475.172 PRESSAVG: 484600 -27.5274 29.0808 -56.0011 60.3265 3.9627 -15.3908 39.6981 -24.9736 34.7453 GPRESSAVG: 484600 -24.5713 32.9498 -55.2151 56.4969 0.486006 -17.8761 17.6042 -27.4736 34.5993 TIMING: 484600 CPU: 1545.84, 0.00309689/step Wall: 1545.84, 0.00309689/step, 0.0132478 hours remaining, 237.625000 MB of memory in use. ENERGY: 484600 4009.8492 20561.1634 14486.8229 258.6245 -203183.8787 2992.0284 111.2019 0.0000 52052.8784 -108711.3101 299.1486 -160764.1885 -108352.9632 299.0018 258.7708 285.8471 763324.6834 3.7269 3.5046 PRESSURE: 484640 174.413 47.2 -61.6741 89.0861 -407.39 141.481 -38.0018 128.57 -303.086 GPRESSURE: 484640 139.007 25.468 -51.3988 -40.9321 -343.711 131.884 -52.2072 -120.046 -253.18 PRESSAVG: 484640 32.4775 -75.2582 -36.0582 -31.8103 -78.4611 80.7153 -3.4131 78.5755 -37.7246 GPRESSAVG: 484640 30.7345 -77.0179 -35.3589 -25.1172 -73.4494 83.1404 8.5041 84.2807 -40.4917 TIMING: 484640 CPU: 1545.97, 0.00313173/step Wall: 1545.97, 0.00313172/step, 0.013362 hours remaining, 237.625000 MB of memory in use. ENERGY: 484640 3986.3511 20458.7564 14552.0202 252.7224 -202722.4047 2613.0619 124.5591 0.0000 52003.6721 -108731.2615 298.8658 -160734.9337 -108355.3134 299.1290 -178.6875 -152.6281 764473.9358 -27.9028 -27.7355 PRESSURE: 484680 -321.811 -13.8937 104.648 48.307 -269.988 25.6604 90.7833 62.424 -244.592 GPRESSURE: 484680 -254.815 23.0261 -21.8868 49.0618 -269.968 45.404 133.146 160.717 -231.398 PRESSAVG: 484680 12.7592 -38.3928 -12.7297 16.6005 -146.337 168.336 -3.92138 167.291 -21.7772 GPRESSAVG: 484680 15.2501 -39.6974 -17.2069 12.3154 -148.081 172.515 3.49528 154.628 -24.3043 TIMING: 484680 CPU: 1546.09, 0.00312513/step Wall: 1546.09, 0.00312514/step, 0.0132992 hours remaining, 237.625000 MB of memory in use. ENERGY: 484680 4028.3847 20496.2481 14522.4342 252.1027 -202854.6174 2900.6072 122.8972 0.0000 51750.6625 -108781.2807 297.4118 -160531.9433 -108424.4445 298.6943 -278.7971 -252.0602 764318.0538 -51.7849 -52.3785 PRESSURE: 484720 -197.577 -63.1477 -43.5306 -45.8914 -236.89 337.557 -37.625 458.737 -237.458 GPRESSURE: 484720 -133.786 -80.1345 -11.7507 17.8218 -260.417 253.105 -84.6709 358.613 -180.837 PRESSAVG: 484720 25.8519 -62.8403 -18.1155 -24.0833 51.1517 60.4045 -34.4975 153.137 37.1794 GPRESSAVG: 484720 35.5881 -68.1544 -15.8107 -18.0069 43.2764 59.1259 -40.998 165.734 35.3794 TIMING: 484720 CPU: 1546.22, 0.00312625/step Wall: 1546.22, 0.00312625/step, 0.0132692 hours remaining, 237.625000 MB of memory in use. ENERGY: 484720 3977.0835 20357.2164 14480.8611 241.8046 -203205.9256 3004.0273 118.3048 0.0000 52237.5336 -108789.0943 300.2098 -161026.6280 -108418.5702 299.9022 -223.9749 -191.6803 763998.1386 38.0610 38.0813 PRESSURE: 484760 212.48 -173.449 179.424 -182.552 -39.3412 -70.3207 237.973 5.21515 320.652 GPRESSURE: 484760 186.631 -105.924 200.663 -159.741 14.8455 -47.4108 188.424 2.92422 368.385 PRESSAVG: 484760 105.045 -15.6074 50.7208 -12.7123 29.3662 -65.3928 87.0524 41.5814 61.0233 GPRESSAVG: 484760 93.4771 -10.7475 55.4842 -16.1138 39.8391 -68.0935 84.3534 45.0154 63.8223 TIMING: 484760 CPU: 1546.34, 0.00309522/step Wall: 1546.34, 0.00309522/step, 0.0131031 hours remaining, 237.625000 MB of memory in use. ENERGY: 484760 3944.6006 20493.5381 14560.4564 263.9246 -203162.8056 3048.4131 118.3598 0.0000 51915.7113 -108817.8017 298.3603 -160733.5130 -108453.7727 299.0465 164.5966 189.9540 763815.3285 65.1449 65.7128 PRESSURE: 484800 322.606 200.247 -52.1323 149.103 -45.1567 -142.428 -41.7826 -141.47 -30.3983 GPRESSURE: 484800 318.973 199.657 -107.956 150.879 -14.3649 -129.355 -6.97345 -141.726 40.3168 PRESSAVG: 484800 1.74174 13.8044 30.3873 -25.1133 -27.6877 13.2733 74.3447 47.0839 26.6646 GPRESSAVG: 484800 6.83248 8.16953 23.2668 -27.2706 -36.5861 23.3585 74.4759 41.8167 30.4574 TIMING: 484800 CPU: 1546.46, 0.00311027/step Wall: 1546.46, 0.00311027/step, 0.0131322 hours remaining, 237.625000 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: 484800 4082.6081 20533.6084 14583.2022 250.1128 -203418.0032 3131.8456 105.4560 0.0000 51979.7063 -108751.4637 298.7281 -160731.1700 -108398.6946 299.1182 82.3503 114.9749 763145.4434 0.2396 0.2346 PRESSURE: 484840 25.709 -35.1758 89.3953 -83.7152 94.3013 -91.4643 58.4551 -147.349 -14.4538 GPRESSURE: 484840 38.0343 -157.082 152.425 -161.172 134.967 -117.78 -74.0274 -110.864 13.4058 PRESSAVG: 484840 -56.4138 69.9736 -15.9061 26.205 -80.0464 -38.5126 -32.2723 -62.6588 11.3832 GPRESSAVG: 484840 -59.989 71.2272 -7.43323 24.9342 -75.5023 -47.5317 -43.588 -66.0867 9.60074 TIMING: 484840 CPU: 1546.59, 0.00311028/step Wall: 1546.59, 0.00311028/step, 0.0130977 hours remaining, 237.625000 MB of memory in use. ENERGY: 484840 3982.0560 20545.2957 14557.1889 250.0490 -203225.9606 3043.2530 112.1470 0.0000 51955.0034 -108780.9675 298.5861 -160735.9709 -108412.1621 299.4007 35.1855 62.1358 762891.9915 -41.6923 -41.9635 PRESSURE: 484880 -244.108 1.09718 172.76 -85.0856 147.139 11.1812 133.804 -48.3921 0.254885 GPRESSURE: 484880 -155.752 38.6825 173.095 -77.9682 188.717 65.3949 39.0278 50.8316 -36.4474 PRESSAVG: 484880 -80.9361 -30.7571 5.02293 -102.764 92.2698 31.8826 -33.9594 -33.874 43.1228 GPRESSAVG: 484880 -77.3964 -19.8459 -7.73808 -101.068 92.2909 34.2379 -27.2566 -19.4459 40.3824 TIMING: 484880 CPU: 1546.71, 0.00308506/step Wall: 1546.71, 0.00308506/step, 0.0129573 hours remaining, 237.625000 MB of memory in use. ENERGY: 484880 4051.3723 20475.5351 14596.1819 239.8804 -203330.9513 3107.8779 126.9353 0.0000 52022.2924 -108710.8761 298.9728 -160733.1685 -108344.8377 298.8198 -32.2382 -1.1610 763256.0360 18.1522 18.4256 PRESSURE: 484920 -173.809 -53.5197 225.972 -73.2765 -304.948 10.529 140.249 -51.5284 -247.758 GPRESSURE: 484920 -182.031 35.7953 154.493 -134.007 -219.839 -52.6979 37.5186 -71.2784 -243.796 PRESSAVG: 484920 37.5389 -41.7558 89.559 -94.8622 -97.6139 60.7447 27.3512 3.12338 -47.434 GPRESSAVG: 484920 31.2158 -50.7925 102.606 -93.3113 -95.753 52.8228 28.1801 -7.8448 -43.0712 TIMING: 484920 CPU: 1546.84, 0.00308424/step Wall: 1546.84, 0.00308424/step, 0.0129195 hours remaining, 237.625000 MB of memory in use. ENERGY: 484920 3967.5900 20397.7005 14550.8283 253.3792 -202933.8235 2836.5071 114.7325 0.0000 52076.9559 -108736.1298 299.2870 -160813.0858 -108359.4915 299.0072 -242.1718 -215.2217 763625.7585 -35.8363 -35.8695 PRESSURE: 484960 22.7021 -79.3597 217.944 -21.2336 268.415 2.37089 117.351 -8.29435 387.897 GPRESSURE: 484960 76.5628 -99.3416 146.96 -132.418 232.597 32.3684 125.293 33.0227 458.31 PRESSAVG: 484960 -3.71149 -35.4786 11.1701 -16.51 -28.1489 108.82 -83.6544 67.9402 9.58342 GPRESSAVG: 484960 3.10459 -39.5376 4.85064 -18.0159 -34.3045 122.288 -82.7033 56.8352 8.54397 TIMING: 484960 CPU: 1546.96, 0.00310814/step Wall: 1546.96, 0.00310814/step, 0.0129851 hours remaining, 237.625000 MB of memory in use. ENERGY: 484960 3948.9728 20469.8838 14526.7049 276.8107 -203334.6560 3208.7080 109.9154 0.0000 51949.1716 -108844.4889 298.5526 -160793.6605 -108484.6599 298.7231 226.3380 255.8232 763436.1162 -7.4257 -7.5520 PRESSURE: 485000 154.805 89.1513 50.4905 176.769 170.461 221.513 -17.4927 248.018 222.613 GPRESSURE: 485000 213.105 -69.5375 61.3712 140.996 221.185 244.189 -31.9883 155.474 188.601 PRESSAVG: 485000 49.3842 -96.7126 0.518266 -15.1857 -117.966 30.5667 -83.7698 52.1654 -18.8825 GPRESSAVG: 485000 44.1485 -93.1522 -4.24095 -11.5342 -116.149 22.5189 -72.8876 68.3147 -15.7767 TIMING: 485000 CPU: 1547.09, 0.00317351/step Wall: 1547.09, 0.00317351/step, 0.0132229 hours remaining, 237.625000 MB of memory in use. ENERGY: 485000 3995.1619 20612.5470 14514.5944 248.2130 -203538.9438 3300.2199 116.6851 0.0000 52019.9746 -108731.5478 298.9595 -160751.5224 -108370.2305 299.1641 182.6263 207.6302 763179.1389 -29.1546 -29.2592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 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: 485040 -41.7873 -199.602 -191.482 -135.902 -17.3599 -126.826 -186.924 -131.115 209.608 GPRESSURE: 485040 2.96834 -83.122 -157.018 8.30503 97.6151 -144.275 -245.62 -16.3622 131.926 PRESSAVG: 485040 -58.3177 44.6144 34.5204 120.919 13.4878 14.736 5.29117 34.0854 76.3552 GPRESSAVG: 485040 -56.2624 53.6047 39.5976 117.317 16.3974 10.2269 -9.55615 33.6555 71.2751 TIMING: 485040 CPU: 1547.29, 0.00498927/step Wall: 1547.29, 0.00498927/step, 0.0207332 hours remaining, 237.625000 MB of memory in use. ENERGY: 485040 3967.3142 20587.9960 14525.4203 215.6213 -203045.3343 2939.1356 105.1621 0.0000 52027.7335 -108676.9513 299.0041 -160704.6847 -108318.6828 298.6229 50.1537 77.5030 764837.1168 10.5084 10.4700 PRESSURE: 485080 34.7544 138.337 -61.6132 179.034 -55.116 41.3278 -23.3326 72.5579 -405.332 GPRESSURE: 485080 129.453 74.8554 -47.5016 96.989 -94.1688 99.9908 -54.4337 -113.363 -391.673 PRESSAVG: 485080 126.825 -58.8184 -48.5306 -6.52155 -69.8186 41.7129 -32.7256 44.0516 -64.9125 GPRESSAVG: 485080 129.749 -65.3781 -40.3441 0.30589 -71.7396 55.0514 -32.6382 29.4631 -66.2339 TIMING: 485080 CPU: 1547.41, 0.00310271/step Wall: 1547.41, 0.00310271/step, 0.012859 hours remaining, 237.625000 MB of memory in use. ENERGY: 485080 4029.6003 20592.0267 14487.4574 228.4552 -202961.0217 2966.3665 108.8481 0.0000 51843.3675 -108704.8999 297.9445 -160548.2674 -108347.6602 299.0567 -141.8978 -118.7962 765332.1840 -2.6355 -2.7413 PRESSURE: 485120 -163.146 -80.1803 -38.6356 -47.5786 -507.875 -251.665 47.5904 -199.869 -135.635 GPRESSURE: 485120 -196.229 -108.475 -114.824 -118.157 -312.75 -185.374 76.6156 -266.194 -207.426 PRESSAVG: 485120 1.91697 -18.2746 -66.0975 17.1971 79.5963 -124.773 -0.158148 -71.0705 7.97119 GPRESSAVG: 485120 4.9557 -15.2614 -70.141 -1.78041 80.4295 -135.35 1.50528 -58.5451 3.87686 TIMING: 485120 CPU: 1547.54, 0.00312654/step Wall: 1547.54, 0.00312654/step, 0.012923 hours remaining, 237.625000 MB of memory in use. ENERGY: 485120 3990.9744 20564.1811 14583.0405 235.2640 -202767.4242 2847.6047 111.9818 0.0000 51723.2926 -108711.0851 297.2545 -160434.3777 -108347.9020 298.9008 -268.8853 -238.8017 766140.8767 29.8281 29.7540 PRESSURE: 485160 10.4812 -131.362 -101.677 -146.987 283.48 44.9242 35.5442 44.4378 54.3347 GPRESSURE: 485160 22.895 -81.1962 -49.849 -40.1099 247.233 89.9374 -9.74318 116.848 164.898 PRESSAVG: 485160 48.7503 -142.465 -43.9922 -130.611 -5.8873 -90.3638 78.0741 -56.0405 -50.2411 GPRESSAVG: 485160 43.0634 -146.203 -45.6636 -115.705 -4.99018 -87.7446 78.452 -64.0381 -45.909 TIMING: 485160 CPU: 1547.66, 0.00311877/step Wall: 1547.66, 0.00311877/step, 0.0128563 hours remaining, 237.695312 MB of memory in use. ENERGY: 485160 3934.2238 20541.0245 14542.8675 239.1208 -203128.2355 3024.2084 115.8641 0.0000 52053.8369 -108677.0895 299.1541 -160730.9265 -108308.2861 298.9321 116.0987 145.0088 765391.2610 -2.4594 -2.6119 PRESSURE: 485200 250.085 -185.761 19.7156 -239.803 -196.501 44.8963 112.626 53.072 -93.4475 GPRESSURE: 485200 251.339 -255.133 58.2924 -226.075 -133.769 51.6102 79.7077 56.5662 -87.7214 PRESSAVG: 485200 -62.2482 -3.2026 -97.3924 -42.488 -54.2038 -14.9539 12.0477 -28.0973 21.0786 GPRESSAVG: 485200 -60.5182 -9.2892 -97.3112 -46.5204 -59.4665 -18.8328 15.0396 -16.2181 23.561 TIMING: 485200 CPU: 1547.79, 0.00311231/step Wall: 1547.79, 0.00311231/step, 0.0127951 hours remaining, 237.695312 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: 485200 3972.3585 20611.2216 14533.9907 236.6096 -203093.8174 3062.4420 108.2147 0.0000 51870.5779 -108698.4023 298.1009 -160568.9802 -108336.4855 298.6898 -13.2878 9.9493 765874.1065 -31.7911 -32.1412 PRESSURE: 485240 -49.1581 -5.02075 -109.88 -13.2482 169.254 -2.2161 -167.332 83.1252 47.539 GPRESSURE: 485240 6.69896 -10.8867 -154.376 -28.3922 130.161 23.8955 -109.739 1.79784 128.386 PRESSAVG: 485240 16.3364 -75.8987 -113.928 -110.516 64.3061 -88.1903 -74.627 -31.5837 63.9073 GPRESSAVG: 485240 10.6978 -68.6241 -122.927 -109.738 65.3101 -83.4857 -68.8349 -32.6873 67.0595 TIMING: 485240 CPU: 1547.91, 0.00310621/step Wall: 1547.91, 0.0031062/step, 0.0127354 hours remaining, 237.695312 MB of memory in use. ENERGY: 485240 3950.9253 20507.8895 14569.6897 252.0543 -203012.7969 2954.0120 103.9840 0.0000 51996.9087 -108677.3335 298.8269 -160674.2421 -108305.9614 298.7355 55.8783 88.4153 764430.3100 48.1833 47.6891 PRESSURE: 485280 -183.355 -286.616 -30.4875 -239.134 -75.2265 -132.723 -76.0447 -34.1087 -187.164 GPRESSURE: 485280 -141.939 -206.653 -62.0926 -260.617 -26.9859 -181.642 -51.7795 -14.9627 -210.033 PRESSAVG: 485280 -68.5827 -127.372 -27.6367 -107.906 64.4618 -45.5671 -105.854 46.4097 46.7308 GPRESSAVG: 485280 -58.8114 -111.256 -25.9001 -114.302 62.9695 -48.51 -112.411 45.0966 38.654 TIMING: 485280 CPU: 1548.03, 0.00310661/step Wall: 1548.03, 0.00310661/step, 0.0127026 hours remaining, 237.695312 MB of memory in use. ENERGY: 485280 3974.3405 20524.3134 14519.9032 238.1917 -202671.5573 2662.6117 105.0631 0.0000 51974.5705 -108672.5633 298.6986 -160647.1337 -108300.8091 298.4937 -148.5819 -126.3194 764804.7111 14.2033 14.2707 PRESSURE: 485320 137.802 -289.922 -20.0444 -228.557 138.991 70.6035 -89.7186 147.832 267.204 GPRESSURE: 485320 287.994 -210.88 60.0012 -223.942 100.902 70.7479 -166.621 217.995 264.493 PRESSAVG: 485320 18.1526 -120.853 5.98348 -51.9484 -96.7528 -30.9574 -39.2962 54.0876 6.53906 GPRESSAVG: 485320 13.7695 -138.308 11.234 -46.3343 -91.6088 -23.9988 -44.8622 46.6316 4.99589 TIMING: 485320 CPU: 1548.16, 0.00312776/step Wall: 1548.16, 0.00312776/step, 0.0127543 hours remaining, 237.695312 MB of memory in use. ENERGY: 485320 3923.9720 20448.3580 14582.4750 221.7504 -203371.1574 3139.8496 114.2549 0.0000 52317.5120 -108622.9855 300.6695 -160940.4974 -108257.5889 299.3970 181.3322 217.7966 762321.6379 -24.0204 -24.2811 PRESSURE: 485360 433.826 -260.666 138.695 -231.751 -124.174 -70.6007 127.138 -45.6073 215.04 GPRESSURE: 485360 375.544 -306.027 187.678 -282.324 -90.7575 -96.0019 65.2382 -223.668 317.705 PRESSAVG: 485360 -24.9969 -111.388 107.158 -68.2537 40.8392 -54.9324 63.5689 -0.234557 10.5095 GPRESSAVG: 485360 -24.6416 -116.306 108.962 -58.9838 40.4479 -63.9915 63.0602 5.95167 11.3642 TIMING: 485360 CPU: 1548.28, 0.00315211/step Wall: 1548.28, 0.00315211/step, 0.0128186 hours remaining, 237.695312 MB of memory in use. ENERGY: 485360 3967.7995 20500.3677 14483.3826 240.9817 -203158.3671 2977.3899 110.1528 0.0000 52201.4564 -108676.8365 300.0025 -160878.2929 -108319.9167 299.5522 174.8972 200.8307 763684.9437 8.7839 9.0568 PRESSURE: 485400 -18.4331 -197.012 167.449 -197.1 -239.855 230.081 110.468 233.89 30.2051 GPRESSURE: 485400 21.9281 -88.5904 150.003 -150.865 -203.498 211.058 114.231 90.4277 30.1086 PRESSAVG: 485400 12.5698 -26.1239 81.0225 -14.6164 -31.4162 -14.5765 42.3457 10.9348 -68.7487 GPRESSAVG: 485400 8.98757 -19.5726 72.9159 -28.5541 -30.6415 -9.51448 40.7667 -0.953239 -67.4134 TIMING: 485400 CPU: 1548.41, 0.00318632/step Wall: 1548.41, 0.00318632/step, 0.0129223 hours remaining, 237.695312 MB of memory in use. ENERGY: 485400 3925.9316 20489.5353 14520.3690 260.9807 -203094.4208 2912.8324 107.1671 0.0000 52158.8279 -108718.7767 299.7575 -160877.6046 -108349.0200 299.1928 -76.0277 -50.4870 764001.1413 -29.1983 -29.6891 PRESSURE: 485440 335.143 143.755 -68.8593 131.429 24.2082 -67.3928 -126.785 -76.1874 -77.1128 GPRESSURE: 485440 346.32 176.651 -18.0183 120.644 42.6286 -70.547 -101.403 7.03689 -27.5977 PRESSAVG: 485440 68.9594 46.6701 25.8965 32.0223 13.795 -77.0242 -26.5036 -83.2152 68.9103 GPRESSAVG: 485440 69.6948 50.5503 31.3405 35.3384 10.4678 -71.1101 -32.7349 -79.4259 70.4723 TIMING: 485440 CPU: 1548.54, 0.00311565/step Wall: 1548.54, 0.00311565/step, 0.0126011 hours remaining, 237.695312 MB of memory in use. ENERGY: 485440 4011.0441 20580.3104 14580.9085 237.8975 -203644.3069 3152.5562 114.0481 0.0000 52211.9591 -108755.5829 300.0628 -160967.5420 -108384.7404 299.3548 94.0796 120.4503 762730.0816 50.5549 50.2116 PRESSURE: 485480 347.888 114.865 169.891 95.3182 -79.0489 -224.255 106.121 -297.401 535.975 GPRESSURE: 485480 312.979 102.012 154.735 48.8306 73.3641 -199.196 148.963 -260.562 493.763 PRESSAVG: 485480 68.5809 117.069 52.5503 109.037 -28.3234 -56.4696 -7.9315 -97.35 16.4969 GPRESSAVG: 485480 67.7937 108.145 50.8577 103.307 -21.2243 -58.4876 3.5784 -93.3691 9.7762 TIMING: 485480 CPU: 1548.66, 0.00314684/step Wall: 1548.66, 0.00314684/step, 0.0126922 hours remaining, 237.695312 MB of memory in use. ENERGY: 485480 3947.9783 20596.2878 14581.2277 246.7246 -203502.2880 3211.5170 116.3369 0.0000 51964.9045 -108837.3112 298.6430 -160802.2157 -108474.2701 299.4642 268.2716 293.3687 762977.9920 18.9181 18.7819 PRESSURE: 485520 -352.733 61.1478 -27.9975 26.1904 427.106 263.496 -35.7667 174.15 -162.326 GPRESSURE: 485520 -304.702 109.473 20.4288 11.2372 358.428 254.409 -21.5735 11.1906 -71.4919 PRESSAVG: 485520 8.06885 -56.6593 -0.264495 -91.2088 21.6806 37.2363 -38.2848 -51.7028 -30.6301 GPRESSAVG: 485520 18.0675 -46.5158 0.513565 -76.3272 11.6583 37.9073 -35.8029 -48.6708 -30.2109 TIMING: 485520 CPU: 1548.79, 0.00315487/step Wall: 1548.79, 0.00315487/step, 0.0126896 hours remaining, 237.695312 MB of memory in use. ENERGY: 485520 4071.2476 20481.6481 14636.5659 241.2709 -202961.0571 2701.6538 95.3674 0.0000 51926.3069 -108806.9964 298.4212 -160733.3033 -108440.0811 298.3916 -29.3178 -5.9221 763967.4216 -0.2936 -0.1617 PRESSURE: 485560 83.7929 15.9696 19.7269 22.9533 224.131 -185.955 56.04 -197.194 625.361 GPRESSURE: 485560 84.9008 -29.7617 -48.9965 79.0236 290.734 -150.129 66.9969 -187.774 646.59 PRESSAVG: 485560 -85.4237 101.546 -41.1244 87.6322 41.6245 0.382281 -21.7746 -51.2248 15.5042 GPRESSAVG: 485560 -92.2959 101.292 -36.4687 76.2139 42.1518 -5.16061 -25.6804 -42.2513 22.148 TIMING: 485560 CPU: 1548.91, 0.00313651/step Wall: 1548.91, 0.0031365/step, 0.0125809 hours remaining, 237.695312 MB of memory in use. ENERGY: 485560 4066.7197 20528.3956 14559.0589 226.1477 -203038.1586 2757.6246 104.9226 0.0000 51994.6756 -108800.6140 298.8141 -160795.2896 -108436.9503 298.7185 311.0951 340.7414 762744.6257 -9.4316 -9.3320 PRESSURE: 485600 110.104 25.7985 -73.499 51.0504 -17.0772 -81.5273 -55.6708 -34.3087 -2.1183 GPRESSURE: 485600 77.3525 97.3098 -48.9392 45.9592 45.2721 -145.961 -52.6576 47.7689 29.3589 PRESSAVG: 485600 47.7137 -40.6412 -33.892 -21.0853 71.6799 -54.0249 -11.4631 -28.4311 65.5253 GPRESSAVG: 485600 43.018 -29.8979 -30.4557 -20.4589 79.1461 -57.7482 -16.0529 -39.7342 60.6279 TIMING: 485600 CPU: 1549.04, 0.00312417/step Wall: 1549.04, 0.00312417/step, 0.0124967 hours remaining, 237.695312 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: 485600 4066.9419 20474.3358 14518.0593 250.2152 -203034.2879 2804.9290 108.2859 0.0000 52098.5829 -108712.9379 299.4113 -160811.5208 -108349.9990 298.8994 30.3030 50.6612 763715.3229 61.6396 60.9307 PRESSURE: 485640 -420.538 265.234 227.853 308.469 -458.7 -37.7738 268.989 26.4015 -289.478 GPRESSURE: 485640 -346.368 268.585 227.678 160.547 -476.618 11.3876 270.974 -46.6905 -255.146 PRESSAVG: 485640 7.28651 11.6556 14.1441 54.5491 -10.2455 -101.936 39.7778 -39.8958 -31.9461 GPRESSAVG: 485640 13.2175 -7.01426 9.6923 53.9723 -13.3725 -98.8238 46.187 -35.5605 -32.8792 TIMING: 485640 CPU: 1549.16, 0.00311315/step Wall: 1549.16, 0.00311315/step, 0.012418 hours remaining, 237.695312 MB of memory in use. ENERGY: 485640 4014.0753 20528.6348 14528.8632 238.7938 -202796.3714 2671.8585 112.9902 0.0000 52006.3182 -108694.8376 298.8810 -160701.1558 -108324.2948 298.9878 -389.5723 -359.3777 765110.1549 -11.6350 -11.0114 PRESSURE: 485680 -13.6978 -43.7718 -28.1334 -8.95835 -279.226 95.7683 23.1966 66.3572 -612.042 GPRESSURE: 485680 33.2973 98.047 -22.6216 80.027 -272.265 20.1068 -25.4694 57.5491 -581.378 PRESSAVG: 485680 19.1145 77.0979 -45.7969 114.338 -85.898 38.222 5.23875 65.1191 53.522 GPRESSAVG: 485680 13.5205 77.9578 -49.9326 122.725 -85.8234 38.778 -0.787414 57.8554 59.3694 TIMING: 485680 CPU: 1549.29, 0.00311709/step Wall: 1549.29, 0.00311709/step, 0.0123991 hours remaining, 237.695312 MB of memory in use. ENERGY: 485680 3970.3696 20481.0225 14468.0233 228.3277 -203131.4744 2713.3406 117.5053 0.0000 52343.5661 -108809.3194 300.8192 -161152.8855 -108442.0926 299.4357 -301.6552 -273.4484 765049.0170 -4.4205 -4.3112 PRESSURE: 485720 -121.878 66.5669 -193.979 77.0094 149.912 87.0138 -105.426 -25.5997 -254.678 GPRESSURE: 485720 -138.783 -65.6896 -230.808 54.3921 178.499 120.827 -149.311 -60.5885 -170.814 PRESSAVG: 485720 -86.557 -24.18 -42.2861 -3.44737 35.9248 59.4044 31.5275 -17.2672 -38.2988 GPRESSAVG: 485720 -82.3014 -21.42 -42.9708 -10.144 33.2308 62.9842 47.2283 -22.4813 -40.1313 TIMING: 485720 CPU: 1549.41, 0.00310956/step Wall: 1549.41, 0.00310956/step, 0.0123346 hours remaining, 237.695312 MB of memory in use. ENERGY: 485720 3950.0697 20660.8236 14475.4031 247.9118 -203250.5734 3089.0187 119.0826 0.0000 51922.9007 -108785.3633 298.4016 -160708.2639 -108427.2226 298.8858 -75.5481 -43.6995 763661.1548 -29.6437 -29.7339 PRESSURE: 485760 -114.212 -116.2 172.67 -95.9887 531.491 -38.6383 211.045 -178.285 -46.8064 GPRESSURE: 485760 -22.1176 25.5775 135.99 -16.0463 505.465 14.1544 228.847 -257.674 -28.0576 PRESSAVG: 485760 -32.8559 74.7503 -14.9895 92.549 15.3326 126.911 46.9498 -7.59444 9.69455 GPRESSAVG: 485760 -37.3484 71.6289 -9.88528 102.495 21.5378 120.107 39.0579 3.62939 10.0541 TIMING: 485760 CPU: 1549.54, 0.00311284/step Wall: 1549.54, 0.00311284/step, 0.012313 hours remaining, 237.695312 MB of memory in use. ENERGY: 485760 3979.3800 20638.6942 14528.1070 230.7719 -203316.3093 3062.5380 122.4222 0.0000 51953.0237 -108801.3724 298.5747 -160754.3961 -108444.0614 298.5051 123.4907 151.7633 763407.2718 -2.6096 -1.9188 PRESSURE: 485800 119.341 -39.8133 -225.401 5.35802 409.457 196.927 -120.924 69.993 247.999 GPRESSURE: 485800 149.932 -17.5501 -199.913 -108.994 407.417 114.016 -115.442 33.1676 297.82 PRESSAVG: 485800 10.5822 -16.7043 -45.253 10.8224 78.4387 163.698 32.0454 37.0036 12.6892 GPRESSAVG: 485800 10.7364 -14.9284 -44.3652 16.8173 76.1158 163.882 20.2531 39.8132 15.5217 TIMING: 485800 CPU: 1549.66, 0.00312807/step Wall: 1549.66, 0.00312807/step, 0.0123385 hours remaining, 237.695312 MB of memory in use. ENERGY: 485800 3978.6219 20633.6876 14547.8254 242.2414 -203266.5267 3094.0743 121.3711 0.0000 51881.0719 -108767.6330 298.1612 -160648.7049 -108410.8180 298.8333 258.9326 285.0562 762901.5941 33.9034 34.1246 PRESSURE: 485840 108.985 -317.844 241.768 -252.407 118.994 212.422 285.977 110.961 -119.776 GPRESSURE: 485840 179.431 -270.263 370.623 -238.281 107.441 292.028 255.096 66.1855 -87.5799 PRESSAVG: 485840 75.9321 -174.8 64.1989 -118.725 -33.8477 142.937 147.812 18.3255 22.4133 GPRESSAVG: 485840 80.2384 -175.964 64.5494 -126.86 -40.1625 153.791 156.978 3.29685 24.8845 TIMING: 485840 CPU: 1549.79, 0.00313251/step Wall: 1549.79, 0.00313251/step, 0.0123212 hours remaining, 237.695312 MB of memory in use. ENERGY: 485840 3981.0314 20625.7716 14458.2419 252.9250 -203658.9698 3193.7393 117.0303 0.0000 52249.7376 -108780.4927 300.2800 -161030.2303 -108413.1741 299.7607 36.0681 66.4307 763306.3313 21.4992 21.6535 PRESSURE: 485880 -154.067 262.817 -13.3487 289.097 -182.375 5.03545 -16.4429 -74.9379 -215.84 GPRESSURE: 485880 -57.1557 224.454 -17.8695 179.047 -214.202 -18.4409 -42.9218 -173.463 -209.164 PRESSAVG: 485880 -34.8367 -93.5303 47.9534 -37.5199 22.0033 45.1063 59.2663 -58.0432 -5.89055 GPRESSAVG: 485880 -31.4883 -88.8835 47.363 -35.4223 28.2349 36.842 64.2309 -46.4282 -16.2409 TIMING: 485880 CPU: 1549.91, 0.00310882/step Wall: 1549.91, 0.00310882/step, 0.0121935 hours remaining, 237.695312 MB of memory in use. ENERGY: 485880 3972.7113 20530.3475 14481.6826 221.7493 -203042.0126 2982.0064 111.6204 0.0000 52070.0356 -108671.8595 299.2472 -160741.8952 -108296.8323 299.1079 -184.0940 -160.1739 764139.9029 -6.2413 -6.4981 PRESSURE: 485920 -48.6086 -30.632 -242.365 -52.0351 -244.269 215.149 -215.442 186.937 352.483 GPRESSURE: 485920 -44.4628 33.4314 -199.824 -18.33 -199.566 213.822 -215.893 237.043 399.934 PRESSAVG: 485920 -32.2883 -16.6786 -48.9146 -14.7311 -60.2634 79.3533 -38.6389 37.0698 -40.6508 GPRESSAVG: 485920 -42.1504 -24.1321 -57.4425 -16.778 -61.5575 77.1508 -41.9976 34.43 -30.0205 TIMING: 485920 CPU: 1550.04, 0.00312522/step Wall: 1550.04, 0.00312522/step, 0.0122231 hours remaining, 237.695312 MB of memory in use. ENERGY: 485920 3932.7365 20481.7362 14479.6054 247.0214 -202922.8080 2761.6214 112.9949 0.0000 52254.7999 -108652.2922 300.3091 -160907.0922 -108289.4958 299.2300 19.8686 51.9684 764467.6804 -44.4009 -44.5761 PRESSURE: 485960 -223.817 142.576 129.8 100.281 -549.546 1.68517 217.221 41.5631 258.162 GPRESSURE: 485960 -110.41 127.363 71.4567 18.2909 -490.513 6.57939 24.0505 56.85 185.194 PRESSAVG: 485960 -39.88 47.5732 -38.4156 9.40585 -103.564 1.04239 19.5282 2.41439 28.969 GPRESSAVG: 485960 -28.7964 53.6306 -37.5188 10.6986 -108.144 2.33286 20.0519 5.01868 23.2174 TIMING: 485960 CPU: 1550.16, 0.00311329/step Wall: 1550.16, 0.00311329/step, 0.0121418 hours remaining, 237.695312 MB of memory in use. ENERGY: 485960 4005.1039 20254.3717 14449.7440 255.2720 -202722.8585 2691.3515 116.8872 0.0000 52221.9851 -108728.1432 300.1205 -160950.1283 -108353.7087 298.9828 -171.7333 -138.5760 765195.8065 -38.1584 -37.9078 PRESSURE: 486000 45.3456 59.2702 -390.477 36.4539 0.162418 -223.894 -273.459 -206.711 162.854 GPRESSURE: 486000 20.1392 121.32 -327.915 0.475672 123.493 -245.681 -236.793 -126.252 153.625 PRESSAVG: 486000 151.036 137.623 -162.159 103.017 -43.1129 3.57084 -50.6177 48.3758 -6.46552 GPRESSAVG: 486000 140.674 139.193 -161.977 102.265 -31.4525 3.48475 -50.5984 57.276 -8.01569 TIMING: 486000 CPU: 1550.29, 0.00317837/step Wall: 1550.29, 0.00317836/step, 0.0123603 hours remaining, 237.695312 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: 486000 3979.9834 20423.7986 14425.5867 237.3070 -203053.8890 2904.6686 114.1791 0.0000 52221.4612 -108746.9044 300.1175 -160968.3656 -108374.8119 299.3206 69.4541 99.0857 764930.4978 33.8190 33.7352 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 185.894 -72.7562 23.2324 -50.1893 172.868 -43.6498 110.613 -47.3814 -48.5179 GPRESSURE: 486040 250.218 -41.1279 -36.037 -38.0253 130.948 -111.363 47.7693 -51.101 8.62405 PRESSAVG: 486040 -15.8449 -25.0485 -178.584 -17.3629 -90.0481 1.93949 -73.0899 1.01696 5.21676 GPRESSAVG: 486040 -1.47735 -25.6105 -174.229 -20.4705 -104.482 -0.388396 -71.7346 -2.6574 4.76667 TIMING: 486040 CPU: 1550.46, 0.00431685/step Wall: 1550.46, 0.00431686/step, 0.0167398 hours remaining, 237.820312 MB of memory in use. ENERGY: 486040 3944.6824 20478.0073 14529.8034 252.7255 -202974.1637 2998.3655 117.2611 0.0000 51935.2342 -108718.0842 298.4725 -160653.3184 -108354.9981 298.7186 103.4148 129.9299 764979.4778 -33.5588 -33.7310 PRESSURE: 486080 171.512 -70.3886 -173.478 -35.6698 60.2795 50.6666 -105.456 123.153 -206.482 GPRESSURE: 486080 152.814 -129.28 -167.12 -46.6089 107.046 123.781 -95.8342 35.2876 -152.078 PRESSAVG: 486080 134.129 53.6618 3.13133 71.2879 -102.668 -53.4857 95.1092 -29.9686 -43.8614 GPRESSAVG: 486080 119.554 35.995 4.99202 74.6865 -94.5333 -41.7246 96.5832 -42.7649 -37.7006 TIMING: 486080 CPU: 1550.59, 0.00314516/step Wall: 1550.59, 0.00314516/step, 0.0121613 hours remaining, 237.820312 MB of memory in use. ENERGY: 486080 3975.3456 20473.0906 14563.7055 269.6862 -203186.4676 2976.3603 113.2664 0.0000 52206.4420 -108608.5708 300.0311 -160815.0128 -108239.5318 298.8728 8.4363 35.9272 764279.2888 -4.1335 -4.2267 PRESSURE: 486120 -30.6887 -53.8314 113.822 16.0352 -103.194 -49.8246 162.537 23.0842 -56.2163 GPRESSURE: 486120 26.9516 -53.1802 49.1719 2.99557 -64.9914 -124.141 31.1021 33.814 -60.4635 PRESSAVG: 486120 24.0399 -95.2678 84.6003 -36.7566 30.1703 -59.9887 133.627 31.7327 55.1283 GPRESSAVG: 486120 30.0714 -78.796 78.5888 -45.4245 30.8828 -67.7699 137.915 34.9271 49.949 TIMING: 486120 CPU: 1550.71, 0.00309775/step Wall: 1550.71, 0.00309775/step, 0.0119436 hours remaining, 237.820312 MB of memory in use. ENERGY: 486120 3949.6050 20386.6262 14517.0623 259.3787 -203147.4493 3021.0512 115.0858 0.0000 52281.2624 -108617.3777 300.4611 -160898.6401 -108254.4064 299.5308 -63.3664 -32.8344 764433.0405 36.4462 36.9678 PRESSURE: 486160 182.429 -264.584 -42.2747 -225.056 68.0737 55.5929 -58.6351 82.0628 257.126 GPRESSURE: 486160 225.158 -210.188 10.4322 -120.663 109.077 93.7998 -89.6336 115.416 247.26 PRESSAVG: 486160 -41.1722 -136.286 -12.3115 -83.3808 105.168 -24.401 4.48289 19.0211 -33.1002 GPRESSAVG: 486160 -38.159 -145.817 -8.11949 -65.896 103.472 -15.0155 -4.88164 24.2528 -34.3867 TIMING: 486160 CPU: 1550.84, 0.00313726/step Wall: 1550.84, 0.00313725/step, 0.012061 hours remaining, 237.820312 MB of memory in use. ENERGY: 486160 3921.0994 20609.1515 14415.8591 241.7613 -203449.6365 3367.2401 120.5942 0.0000 52141.5690 -108632.3619 299.6583 -160773.9310 -108267.2535 299.3606 169.2093 193.8317 764965.9191 10.2986 10.3089 PRESSURE: 486200 -149.826 -210.807 -5.12238 -187.297 50.2497 -53.9789 -20.8902 -50.428 180.511 GPRESSURE: 486200 -87.0827 -138.5 -35.7421 -173.355 138.717 -110.979 -49.1958 -130.711 98.3744 PRESSAVG: 486200 56.9714 -34.9601 25.949 6.18581 -46.1983 65.6916 7.09968 71.4886 34.2404 GPRESSAVG: 486200 51.5081 -29.7114 27.4233 -7.71305 -49.7271 50.559 17.037 71.8495 42.1173 TIMING: 486200 CPU: 1550.96, 0.00311218/step Wall: 1550.96, 0.00311218/step, 0.01193 hours remaining, 237.820312 MB of memory in use. ENERGY: 486200 3995.4335 20467.7891 14571.1912 243.8685 -202803.1369 2889.6683 114.2872 0.0000 51890.7092 -108630.1899 298.2166 -160520.8991 -108270.5935 299.3051 26.9785 50.0030 765885.5434 15.0045 14.6328 PRESSURE: 486240 -137.117 -34.3302 124.866 -64.6033 -217.491 206.724 89.4432 145.454 251 GPRESSURE: 486240 -125.871 -32.5224 134.558 -64.5136 -151.181 249.879 1.15433 75.6954 276.219 PRESSAVG: 486240 -49.1563 -41.9549 92.6387 -45.5059 -46.8191 65.3891 70.4617 36.0376 18.9498 GPRESSAVG: 486240 -42.7246 -35.6102 96.4456 -47.8213 -49.2794 67.7363 60.4861 30.57 15.5327 TIMING: 486240 CPU: 1551.09, 0.00309582/step Wall: 1551.09, 0.00309582/step, 0.0118329 hours remaining, 237.820312 MB of memory in use. ENERGY: 486240 3932.5830 20445.2276 14546.5421 248.1790 -202777.8804 2826.6721 111.3370 0.0000 51977.1569 -108690.1826 298.7134 -160667.3395 -108323.8242 298.5593 -34.5358 -0.2776 765065.1938 -25.6752 -25.4904 PRESSURE: 486280 -78.0906 236.084 49.1402 205.689 12.5293 -64.5703 -1.01335 -164.93 31.6464 GPRESSURE: 486280 -44.2195 166.498 2.91276 242.783 47.3853 -80.6429 8.24763 -129.943 42.3168 PRESSAVG: 486280 14.3546 -50.8573 -1.82242 -86.065 -67.8288 69.6193 -50.1295 -1.05409 -42.6449 GPRESSAVG: 486280 12.8407 -54.2795 -4.84038 -86.3781 -64.6247 74.7028 -43.2939 7.22058 -44.6158 TIMING: 486280 CPU: 1551.21, 0.00312068/step Wall: 1551.21, 0.00312068/step, 0.0118933 hours remaining, 237.820312 MB of memory in use. ENERGY: 486280 3921.2691 20487.1295 14522.7224 243.8333 -202634.4887 2729.1084 108.0333 0.0000 51859.2544 -108763.1381 298.0358 -160622.3926 -108397.2108 298.0577 -11.3050 15.1609 765797.0725 -32.0397 -32.1333 PRESSURE: 486320 43.707 -36.6628 -87.1977 -14.3176 -474.992 -24.7738 -90.8679 -78.2526 -285.359 GPRESSURE: 486320 -16.4839 -96.7487 -130.277 23.9702 -412.98 -1.99515 -103.248 61.0663 -202.352 PRESSAVG: 486320 190.435 16.2837 32.1388 -0.0669696 -105.111 57.033 2.88617 -26.8638 -25.5537 GPRESSAVG: 486320 188.071 16.9747 29.1123 11.0469 -103.081 51.7474 0.246061 -32.6027 -24.5742 TIMING: 486320 CPU: 1551.33, 0.00312156/step Wall: 1551.33, 0.00312156/step, 0.0118619 hours remaining, 237.820312 MB of memory in use. ENERGY: 486320 4013.6413 20617.3506 14450.4283 281.1367 -203132.0891 2901.2331 115.4273 0.0000 51935.9295 -108816.9422 298.4765 -160752.8718 -108460.0659 298.8815 -238.8812 -210.6054 764512.8893 19.9234 20.1388 PRESSURE: 486360 -506.051 22.61 -208.043 91.0686 5.57726 190.541 -207.123 190.301 -20.7904 GPRESSURE: 486360 -401.456 145.696 -232.506 -65.8761 -66.7296 169.492 -132.059 88.2389 3.32197 PRESSAVG: 486360 49.1343 -32.6412 -44.7812 11.0566 -56.829 55.5475 -38.2735 37.2841 95.1966 GPRESSAVG: 486360 49.4321 -29.0396 -44.3718 -5.22664 -59.2097 52.2979 -37.7459 42.1742 96.4526 TIMING: 486360 CPU: 1551.46, 0.00311495/step Wall: 1551.46, 0.00311495/step, 0.0118022 hours remaining, 237.820312 MB of memory in use. ENERGY: 486360 4000.4342 20501.0229 14522.7964 255.9914 -202683.4916 2715.9528 116.4518 0.0000 51724.7331 -108846.1089 297.2628 -160570.8421 -108496.2412 298.7564 -173.7546 -154.9545 765276.6632 29.1673 28.8917 PRESSURE: 486400 16.8777 -25.9469 164.75 69.5123 -43.6688 -10.8957 211.846 46.6311 201.363 GPRESSURE: 486400 46.646 20.0206 201.687 117.105 -33.9594 -3.63096 238.95 12.9027 249.657 PRESSAVG: 486400 27.7105 14.881 18.1724 109.857 -114.321 61.9748 44.066 97.6736 17.4046 GPRESSAVG: 486400 31.1033 12.8413 19.8916 113.571 -114.436 61.8697 41.5979 99.6134 14.5298 TIMING: 486400 CPU: 1551.58, 0.00309725/step Wall: 1551.58, 0.00309725/step, 0.0117007 hours remaining, 237.820312 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: 486400 3942.9891 20590.9639 14520.7540 250.1714 -203206.7410 3031.9516 116.8139 0.0000 51834.0646 -108919.0325 297.8911 -160753.0972 -108554.3606 298.4182 58.1906 87.4480 764590.1221 -23.0685 -22.9343 PRESSURE: 486440 -466.043 -40.0607 -129.892 25.7501 -375.819 -247.453 -89.9149 -221.356 -718.349 GPRESSURE: 486440 -364.069 -60.509 -88.0363 -59.9366 -317.276 -237.396 -58.7858 -171.515 -790.285 PRESSAVG: 486440 63.3219 -27.5496 -49.2388 39.7158 2.72775 -149.899 -0.331463 -98.4077 32.1554 GPRESSAVG: 486440 58.6098 -29.5517 -54.2616 50.8161 5.0392 -143.143 6.04104 -99.2115 34.5966 TIMING: 486440 CPU: 1551.71, 0.00309386/step Wall: 1551.71, 0.00309386/step, 0.0116535 hours remaining, 237.820312 MB of memory in use. ENERGY: 486440 4067.9074 20355.2396 14479.4545 247.5213 -202743.6518 2624.8528 119.5964 0.0000 51946.4044 -108902.6753 298.5367 -160849.0798 -108543.2729 298.8120 -520.0705 -490.5433 766085.8456 32.7350 32.7485 PRESSURE: 486480 -2.2432 -115.273 -40.0446 -43.2602 -88.8631 95.4976 -50.5412 69.3287 -70.1741 GPRESSURE: 486480 92.8408 -25.7157 -97.5858 -94.1762 -159.767 169.901 25.572 -47.2265 -10.1821 PRESSAVG: 486480 24.9898 -57.0552 -40.2474 13.0775 -85.2243 47.5316 -22.8657 39.7237 -22.4409 GPRESSAVG: 486480 37.4502 -56.3297 -31.7501 7.81279 -93.7751 52.8394 -27.8123 29.732 -26.02 TIMING: 486480 CPU: 1551.83, 0.0031026/step Wall: 1551.83, 0.0031026/step, 0.011652 hours remaining, 237.820312 MB of memory in use. ENERGY: 486480 3923.7089 20429.9638 14508.7011 248.8413 -202980.1289 2841.5778 115.6509 0.0000 51983.2811 -108928.4040 298.7486 -160911.6851 -108560.9961 298.3001 -53.7601 -25.7029 765476.8313 -27.5585 -27.4483 PRESSURE: 486520 37.1508 105.21 -140.195 189.805 -283.967 -9.15123 -179.446 -102.319 -350.556 GPRESSURE: 486520 21.2013 127.725 -113.102 78.1196 -169.942 -2.43909 -168.861 -72.2931 -373.732 PRESSAVG: 486520 70.0888 -16.5719 -0.0226237 61.0054 -11.9306 14.0784 -27.5584 -38.8657 18.9475 GPRESSAVG: 486520 57.1456 -13.896 -5.89902 51.2025 1.16037 10.0653 -27.6067 -32.4964 16.9476 TIMING: 486520 CPU: 1551.96, 0.00311076/step Wall: 1551.96, 0.00311076/step, 0.0116481 hours remaining, 237.820312 MB of memory in use. ENERGY: 486520 3978.9994 20604.2057 14447.5900 264.2592 -203317.4776 2819.5398 114.3283 0.0000 52057.7948 -109030.7605 299.1769 -161088.5552 -108669.1157 298.5408 -199.1242 -174.1574 765144.9696 25.7019 25.0845 PRESSURE: 486560 215.325 -193.98 53.0095 -107.616 256.715 249.953 4.34715 158.48 -131.424 GPRESSURE: 486560 323.714 -164.018 1.73746 -148.065 200.953 156.565 -83.1118 225.796 -91.7586 PRESSAVG: 486560 67.8723 -55.8156 64.8613 31.3466 -121.898 100.457 19.5386 -6.90398 -82.5212 GPRESSAVG: 486560 73.266 -54.1196 71.9514 42.93 -130.979 98.1021 13.9449 -1.53161 -78.6179 TIMING: 486560 CPU: 1552.08, 0.00311833/step Wall: 1552.08, 0.00311833/step, 0.0116418 hours remaining, 237.820312 MB of memory in use. ENERGY: 486560 3914.2384 20541.3424 14551.8284 265.4591 -203223.5933 2960.3951 122.9806 0.0000 51880.2155 -108987.1338 298.1563 -160867.3493 -108627.8887 298.6756 113.5385 144.3026 764629.6333 -45.5158 -45.4436 PRESSURE: 486600 -81.7991 28.1404 -73.4828 18.4267 -259.701 -185.302 -97.7206 -263.64 342.883 GPRESSURE: 486600 -37.3634 36.9178 -6.64447 -79.3402 -178.184 -194.646 -108.669 -85.6815 288.13 PRESSAVG: 486600 97.4717 37.6801 -26.3535 79.059 -100.356 -12.2914 -59.4744 -90.8748 40.3477 GPRESSAVG: 486600 94.3513 34.5689 -30.3403 78.052 -98.419 -10.1768 -49.5861 -87.1147 40.2025 TIMING: 486600 CPU: 1552.21, 0.00315043/step Wall: 1552.21, 0.00315043/step, 0.0117266 hours remaining, 237.820312 MB of memory in use. ENERGY: 486600 3963.5767 20505.3187 14554.3063 253.5683 -203095.0920 3107.4551 110.7737 0.0000 51655.4381 -108944.6550 296.8645 -160600.0931 -108586.2860 297.9634 0.4610 24.1943 765620.3827 12.4879 12.0449 PRESSURE: 486640 -386.336 -91.2803 -53.1538 -150.558 -112.972 260.809 -81.1256 310.075 85.7464 GPRESSURE: 486640 -301.117 -60.2026 -77.9287 -259.95 -122.997 225.487 15.9776 167.974 111.749 PRESSAVG: 486640 -19.1136 -1.69661 80.9621 -42.3885 -24.3188 51.7912 56.8903 37.6301 -14.418 GPRESSAVG: 486640 -17.4354 -7.25689 76.853 -41.1455 -21.9977 49.9608 56.4723 20.4387 -16.5868 TIMING: 486640 CPU: 1552.33, 0.00309912/step Wall: 1552.33, 0.00309912/step, 0.0115012 hours remaining, 237.820312 MB of memory in use. ENERGY: 486640 3963.7005 20475.6510 14479.1409 249.7430 -203616.2000 3283.3749 108.6945 0.0000 52084.3384 -108971.5567 299.3294 -161055.8951 -108607.8767 298.4301 -137.8538 -104.1216 763627.6618 -19.2834 -18.6733 PRESSURE: 486680 -145.528 -48.7993 -7.46621 -117.548 -460.051 -124.433 -21.0193 15.1409 -13.3373 GPRESSURE: 486680 -223.207 70.0575 18.821 -80.9086 -355.554 -122.974 -21.44 20.8138 11.319 PRESSAVG: 486680 19.8887 27.2318 -43.5686 -46.7241 51.632 -139.328 -74.9617 -31.342 44.7883 GPRESSAVG: 486680 15.7944 33.1076 -39.1197 -56.1752 55.2762 -145.746 -90.7909 -14.905 43.7538 TIMING: 486680 CPU: 1552.46, 0.00311475/step Wall: 1552.46, 0.00311475/step, 0.0115246 hours remaining, 237.820312 MB of memory in use. ENERGY: 486680 3982.3583 20556.6902 14506.1403 235.6774 -203280.1965 2874.9300 108.1650 0.0000 52042.5127 -108973.7226 299.0890 -161016.2353 -108605.0614 298.9186 -206.3055 -189.1472 765437.8128 38.7697 38.2748 PRESSURE: 486720 -172.166 -0.0881121 -269.327 -28.4303 -63.3609 -50.9466 -203.957 55.8325 -121.635 GPRESSURE: 486720 -139.115 -14.8948 -272.625 -31.5258 -64.3656 -128.118 -86.1938 58.3573 -63.3364 PRESSAVG: 486720 -28.9155 13.5458 -18.3269 -40.1136 73.6596 -90.3844 13.411 48.5237 -8.04079 GPRESSAVG: 486720 -25.3916 20.224 -22.6707 -33.9469 65.5059 -81.7048 21.754 39.8709 -2.7184 TIMING: 486720 CPU: 1552.58, 0.00312478/step Wall: 1552.58, 0.00312478/step, 0.011527 hours remaining, 237.820312 MB of memory in use. ENERGY: 486720 3927.4867 20589.8253 14460.4875 248.0662 -203024.1020 2874.7082 115.4663 0.0000 51943.2416 -108864.8202 298.5185 -160808.0618 -108507.6412 298.5539 -119.0540 -88.9391 765721.5420 12.2344 12.4653 PRESSURE: 486760 161.66 -56.3734 -59.5168 0.955218 123.497 -16.8865 14.3548 -7.50569 19.2766 GPRESSURE: 486760 188.491 3.22641 -101.458 19.1389 156.595 7.95996 4.13631 38.4762 29.8161 PRESSAVG: 486760 69.6301 98.502 -98.9841 113.592 -128.583 -77.756 -32.8704 -21.9653 1.51081 GPRESSAVG: 486760 67.7417 83.4811 -100.542 117.78 -127.485 -76.7283 -34.1944 -22.6604 1.99482 TIMING: 486760 CPU: 1552.71, 0.00314465/step Wall: 1552.71, 0.00314465/step, 0.0115653 hours remaining, 237.820312 MB of memory in use. ENERGY: 486760 3947.5670 20571.7588 14510.8353 253.1614 -203071.2529 2898.6407 112.0422 0.0000 51982.8934 -108794.3542 298.7464 -160777.2476 -108433.0273 298.4392 101.4781 124.9675 764908.6378 -19.1475 -19.2495 PRESSURE: 486800 176.3 -40.8515 -84.8346 56.5806 215.803 -104.56 -0.542517 -174.809 318.283 GPRESSURE: 486800 260.546 -65.6639 -130.694 13.2382 144.302 -161.789 -65.7328 -234.772 398.012 PRESSAVG: 486800 -30.7969 -20.9933 -80.129 63.8734 44.3474 -12.7042 13.9263 -48.27 -109.159 GPRESSAVG: 486800 -29.6373 -10.3543 -76.5031 62.0378 43.0181 -20.1614 15.9834 -36.1689 -108.387 TIMING: 486800 CPU: 1552.83, 0.00313188/step Wall: 1552.83, 0.00313188/step, 0.0114836 hours remaining, 237.820312 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: 486800 4018.2562 20489.0581 14468.5346 254.7802 -202889.3270 2911.9087 117.1015 0.0000 51813.9846 -108815.7031 297.7757 -160629.6877 -108454.7706 298.6647 236.7952 267.6199 763929.8676 -31.8696 -31.6689 PRESSURE: 486840 242.105 -99.1722 -53.2992 -81.9463 88.8802 187.543 -26.9998 89.7456 83.4313 GPRESSURE: 486840 323.281 -95.336 2.04778 -18.8931 140.036 193.172 -22.5757 -143.496 29.7998 PRESSAVG: 486840 161.152 -126.208 17.257 -67.6892 -141.653 20.9364 73.6661 -74.6324 -0.106504 GPRESSAVG: 486840 162.135 -142.201 20.1737 -61.1904 -141.42 24.1011 75.6942 -83.9492 -1.45994 TIMING: 486840 CPU: 1552.96, 0.00312823/step Wall: 1552.96, 0.00312823/step, 0.0114354 hours remaining, 237.820312 MB of memory in use. ENERGY: 486840 4032.3501 20431.1369 14508.2051 257.9004 -203406.2237 3196.0640 119.7723 0.0000 51990.8132 -108869.9816 298.7919 -160860.7949 -108504.0410 298.3139 138.1387 164.3723 762620.0058 6.4639 6.4182 PRESSURE: 486880 -48.0949 184.473 -482.332 123.515 -48.1101 78.3258 -513.155 96.9283 -63.7288 GPRESSURE: 486880 5.99851 254.496 -439.949 99.7797 -68.5102 162.981 -468.671 -33.4045 -4.56582 PRESSAVG: 486880 77.9547 53.1764 -102.144 25.9596 -57.1168 -23.8447 -110.496 -58.1856 35.4215 GPRESSAVG: 486880 77.465 68.8723 -99.5521 13.6977 -53.0513 -20.1423 -112.451 -51.1429 32.1334 TIMING: 486880 CPU: 1553.08, 0.00311572/step Wall: 1553.08, 0.00311572/step, 0.0113551 hours remaining, 237.820312 MB of memory in use. ENERGY: 486880 4017.5706 20517.8840 14475.8113 231.1304 -203298.3964 3148.1081 121.8233 0.0000 51862.2039 -108923.8649 298.0528 -160786.0688 -108555.8684 298.6045 -53.3113 -22.3592 762954.2726 18.7531 18.8491 PRESSURE: 486920 -225.711 109.416 196.648 28.094 -280.221 -115.363 193.107 -44.8617 -184.373 GPRESSURE: 486920 -206.864 206.681 218.807 -29.3496 -175.587 -175.983 155.647 100.828 -228.309 PRESSAVG: 486920 152.246 138.714 -19.2548 58.8316 -96.1889 -59.9787 -38.7587 -3.09573 4.91272 GPRESSAVG: 486920 156.931 151.803 -26.9576 55.1169 -99.7719 -59.5532 -28.6824 -14.8472 3.55962 TIMING: 486920 CPU: 1553.21, 0.00314441/step Wall: 1553.21, 0.00314441/step, 0.0114247 hours remaining, 237.820312 MB of memory in use. ENERGY: 486920 4021.0609 20436.3776 14476.5000 268.2796 -202619.0196 2498.2101 115.0489 0.0000 52087.5687 -108715.9736 299.3480 -160803.5424 -108355.2519 299.2751 -230.1017 -203.5866 763150.5601 20.3234 20.2394 PRESSURE: 486960 9.09616 95.6474 -112.6 22.0593 118.705 -57.9225 -66.894 12.409 -205.233 GPRESSURE: 486960 -12.8286 113.506 -172.838 90.3589 179.775 -46.0126 31.2207 83.3151 -144.738 PRESSAVG: 486960 13.8276 103.149 -3.20382 27.1414 -93.2529 -135.629 26.6434 -72.6502 6.32181 GPRESSAVG: 486960 2.16826 91.5767 -1.44333 33.4324 -82.201 -134.769 16.6026 -61.8483 6.99628 TIMING: 486960 CPU: 1553.33, 0.00311916/step Wall: 1553.33, 0.00311916/step, 0.0112983 hours remaining, 237.820312 MB of memory in use. ENERGY: 486960 3939.0647 20508.5779 14544.1778 239.4768 -202814.2014 2791.8109 111.5429 0.0000 51958.1416 -108721.4089 298.6042 -160679.5505 -108351.5666 298.0708 -25.8105 7.4028 762809.7542 -24.3678 -24.3455 PRESSURE: 487000 -18.1173 21.8141 182.984 16.1118 -293.135 -183.033 210.093 -124.103 -169.718 GPRESSURE: 487000 86.1854 126.732 198.281 62.3459 -304.591 -152.572 314.784 -96.8715 -183.083 PRESSAVG: 487000 38.1392 101.649 -47.9238 58.6075 85.8057 -56.3935 -13.1139 8.19686 9.02455 GPRESSAVG: 487000 48.8153 98.5557 -44.8067 61.3231 76.799 -56.822 -15.1652 2.51686 6.87212 TIMING: 487000 CPU: 1553.46, 0.00321771/step Wall: 1553.46, 0.00321771/step, 0.0116195 hours remaining, 237.820312 MB of memory in use. ENERGY: 487000 3911.1913 20637.2942 14546.2122 269.6244 -203102.6643 2928.3397 109.7039 0.0000 51966.0435 -108734.2552 298.6496 -160700.2987 -108373.6995 299.2113 -160.3234 -133.8293 762252.7114 44.3232 44.1621 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 26.9846 56.8637 -115.184 90.1331 3.96132 -11.8193 -104.221 53.2148 -277.529 GPRESSURE: 487040 55.7627 -17.9149 -92.0304 84.988 -3.97219 2.2675 0.944449 -20.3231 -206.08 PRESSAVG: 487040 61.099 -58.1631 57.4315 -36.2603 -60.581 -186.056 71.7996 -119.537 52.4692 GPRESSAVG: 487040 53.4594 -56.2663 58.4741 -39.1238 -59.5464 -186.424 71.2493 -129.741 59.3781 TIMING: 487040 CPU: 1553.66, 0.00504822/step Wall: 1553.66, 0.00504823/step, 0.0181736 hours remaining, 237.820312 MB of memory in use. ENERGY: 487040 4031.5660 20431.9727 14522.8549 264.4940 -202886.3796 2713.9456 115.2780 0.0000 51995.4854 -108810.7830 298.8188 -160806.2684 -108447.0429 298.8000 -82.1944 -51.4297 763142.7650 17.6624 17.7637 PRESSURE: 487080 -10.093 -169.691 37.6729 -73.8088 0.192632 -152.152 5.15134 -86.3429 243.521 GPRESSURE: 487080 62.835 -190.064 83.9148 52.3178 19.2065 -158.191 20.0299 -86.1744 236.605 PRESSAVG: 487080 -1.96928 -12.9155 50.6732 57.4104 -44.319 -138.799 42.9317 -70.6608 -37.3675 GPRESSAVG: 487080 8.14305 -11.5388 49.2271 62.2122 -52.3568 -134.94 54.4689 -73.6655 -38.76 TIMING: 487080 CPU: 1553.79, 0.003141/step Wall: 1553.79, 0.003141/step, 0.0112727 hours remaining, 237.820312 MB of memory in use. ENERGY: 487080 3919.1737 20605.0819 14564.8565 245.8072 -202961.9185 2662.5257 123.8615 0.0000 51938.4054 -108902.2067 298.4907 -160840.6121 -108537.2009 298.6746 77.8736 106.2156 763001.8993 -27.8853 -27.6579 PRESSURE: 487120 -30.2234 -244.082 58.9844 -170.239 -483.907 -149.064 3.73065 -174.216 -59.8336 GPRESSURE: 487120 -59.5228 -264.545 170.556 -210.186 -378.405 -88.4874 -222.36 -237.611 -37.1959 PRESSAVG: 487120 77.9721 -99.09 154.275 -9.90178 -98.4592 -10.0722 102.508 4.46726 -73.1553 GPRESSAVG: 487120 72.0591 -103.88 152.983 -17.5817 -93.6345 -12.5172 88.4905 22.3764 -73.4614 TIMING: 487120 CPU: 1553.91, 0.00310926/step Wall: 1553.91, 0.00310926/step, 0.0111242 hours remaining, 237.820312 MB of memory in use. ENERGY: 487120 4121.8540 20479.2046 14535.7611 241.1508 -202672.1736 2630.2174 120.0235 0.0000 51721.2281 -108822.7342 297.2426 -160543.9623 -108470.1578 298.2057 -191.3215 -158.3745 764470.7973 -31.2141 -31.6789 PRESSURE: 487160 -230.549 -124.891 97.327 -96.1748 -38.1075 -236.232 30.6603 -276.461 139.606 GPRESSURE: 487160 -172.197 -51.842 79.4283 -139.222 -129.04 -277.239 74.163 -231.297 259.797 PRESSAVG: 487160 -98.3959 -123.289 71.8446 -76.4319 17.978 -85.9281 22.3201 -115.909 70.5355 GPRESSAVG: 487160 -98.7396 -113.804 72.5383 -76.4211 16.3311 -98.1007 25.8446 -111.447 72.3014 TIMING: 487160 CPU: 1554.04, 0.00310765/step Wall: 1554.04, 0.00310765/step, 0.0110839 hours remaining, 237.820312 MB of memory in use. ENERGY: 487160 4082.6007 20478.0468 14609.7405 253.2091 -202884.7661 2703.5538 116.7144 0.0000 51831.4948 -108809.4060 297.8763 -160640.9008 -108443.2485 297.5549 -43.0167 -13.8132 764299.1513 -3.2941 -3.3690 PRESSURE: 487200 -67.9353 -27.8784 115.807 -19.7469 -36.9147 0.462251 57.2633 -36.9811 -223.477 GPRESSURE: 487200 -17.1437 -146.876 116.176 -4.27215 -15.9665 35.7515 177.412 -87.305 -218.772 PRESSAVG: 487200 134.371 -50.6395 93.6513 -33.4929 -76.048 41.5149 25.4038 7.73229 -10.06 GPRESSAVG: 487200 135.034 -65.6937 89.0023 -31.2132 -76.833 58.0806 29.9281 -9.88071 -10.9692 TIMING: 487200 CPU: 1554.16, 0.00312034/step Wall: 1554.16, 0.00312035/step, 0.0110946 hours remaining, 237.820312 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: 487200 4006.8316 20605.8504 14524.7102 258.1449 -203217.7943 2923.4095 111.1129 0.0000 52029.9603 -108757.7746 299.0169 -160787.7349 -108400.4895 298.3972 -109.4424 -83.9608 763151.0899 16.0877 15.7440 PRESSURE: 487240 95.3156 -1.70546 -72.7168 -1.12701 -389.69 -47.0864 -131.879 -79.419 39.358 GPRESSURE: 487240 145.193 35.6526 -149.693 -18.7663 -335.676 -81.0462 -130.764 -119.429 20.8552 PRESSAVG: 487240 50.4344 -70.8086 53.4096 -67.7562 -16.3758 69.444 -13.4535 29.8141 2.19813 GPRESSAVG: 487240 52.2286 -75.0284 58.5627 -62.4789 -15.6318 68.1305 -18.9146 36.561 0.282864 TIMING: 487240 CPU: 1554.29, 0.00312784/step Wall: 1554.29, 0.00312783/step, 0.0110864 hours remaining, 237.820312 MB of memory in use. ENERGY: 487240 4034.1010 20468.2479 14552.3057 248.2071 -203003.0934 2931.3472 119.6405 0.0000 51912.1620 -108737.0820 298.3399 -160649.2440 -108377.5779 298.8428 -85.0056 -56.5423 764609.0502 12.0856 12.2932 PRESSURE: 487280 193.57 105.214 197.301 122.163 124.09 49.5141 231.394 26.218 186.447 GPRESSURE: 487280 165.475 67.8609 189.709 57.4951 264.429 -45.6519 265.767 -2.21984 165.083 PRESSAVG: 487280 96.5839 -29.7937 19.0945 -20.0199 -25.9405 5.06057 7.37758 -16.3172 -40.5924 GPRESSAVG: 487280 86.8921 -12.3827 17.1748 -27.3179 -18.2648 -1.28114 13.3848 -15.9925 -39.7835 TIMING: 487280 CPU: 1554.41, 0.00313229/step Wall: 1554.41, 0.00313229/step, 0.0110674 hours remaining, 237.820312 MB of memory in use. ENERGY: 487280 4039.8173 20486.1026 14581.6129 231.0090 -203114.3661 2996.2784 115.1697 0.0000 51832.5606 -108831.8156 297.8824 -160664.3762 -108480.5099 299.0987 168.0357 198.3292 763520.7941 10.0170 9.6146 PRESSURE: 487320 -143.845 -238.814 81.2955 -235.264 115.862 158.628 115.279 134.919 309.182 GPRESSURE: 487320 -104.684 -97.0123 -31.2414 -145.503 117.866 122.176 164.213 238.382 349.213 PRESSAVG: 487320 -19.026 45.6601 65.1877 50.0718 21.357 109.423 101.478 76.0764 9.45951 GPRESSAVG: 487320 -8.31214 47.5216 63.5183 45.9973 7.96351 106.593 102.567 77.5426 11.3735 TIMING: 487320 CPU: 1554.54, 0.00317648/step Wall: 1554.54, 0.00317648/step, 0.0111883 hours remaining, 237.820312 MB of memory in use. ENERGY: 487320 4030.6261 20445.1134 14559.7467 252.6071 -203177.8491 2939.6364 117.5128 0.0000 51992.8926 -108839.7140 298.8039 -160832.6066 -108480.9989 298.4768 93.7328 120.7981 763497.8769 3.9302 3.6750 PRESSURE: 487360 -108.121 139.825 -198.113 135.411 98.064 -53.3774 -166.146 -87.8897 -194.347 GPRESSURE: 487360 -72.4051 173.92 -214.617 41.1351 91.6827 -53.6388 -202.777 93.8368 -134.673 PRESSAVG: 487360 76.1559 16.2721 -71.9494 6.82777 -45.6131 39.9662 -44.5857 22.906 -25.6 GPRESSAVG: 487360 73.0633 1.84074 -73.3748 15.9676 -39.0899 43.5393 -43.9361 22.8324 -27.2263 TIMING: 487360 CPU: 1554.66, 0.00312396/step Wall: 1554.66, 0.00312396/step, 0.0109686 hours remaining, 237.820312 MB of memory in use. ENERGY: 487360 3914.2202 20501.0980 14571.3229 236.0953 -203630.9032 3160.1329 118.3072 0.0000 52301.4862 -108828.2405 300.5774 -161129.7267 -108460.7716 298.9169 -68.1347 -38.4653 762463.1503 1.6476 2.2490 PRESSURE: 487400 -143.73 -111.028 188.49 -110.576 45.4901 -2.35046 222.301 -29.7716 326.71 GPRESSURE: 487400 44.0259 -62.9733 133.763 -63.7104 56.4811 -78.1321 21.892 31.4156 203.82 PRESSAVG: 487400 -60.7209 37.3959 -96.4529 40.3254 54.341 -40.1837 -55.8351 -71.9579 65.0114 GPRESSAVG: 487400 -55.5013 37.4771 -93.8634 38.123 54.3843 -42.9616 -63.1006 -74.1074 59.6151 TIMING: 487400 CPU: 1554.79, 0.00312223/step Wall: 1554.79, 0.00312223/step, 0.0109278 hours remaining, 237.820312 MB of memory in use. ENERGY: 487400 4027.6050 20696.7425 14474.2607 234.9108 -203562.8514 3156.9663 112.2716 0.0000 52036.1628 -108823.9317 299.0525 -160860.0945 -108454.2142 300.0297 76.1568 101.4424 762770.3567 19.5439 19.4993 PRESSURE: 487440 -380.451 367.039 127.156 380.051 43.9373 -191.344 108.071 -150.716 -312.602 GPRESSURE: 487440 -426.048 402.549 153.584 282.567 71.3916 -150.618 178.297 -75.3831 -212.796 PRESSAVG: 487440 -55.8926 6.35962 122.756 12.9732 179.671 -65.9764 130.144 -59.2501 -31.4147 GPRESSAVG: 487440 -63.3632 12.4581 121.591 12.7887 179.436 -68.5056 138.531 -47.2061 -24.8756 TIMING: 487440 CPU: 1554.91, 0.00313821/step Wall: 1554.91, 0.00313821/step, 0.0109489 hours remaining, 237.820312 MB of memory in use. ENERGY: 487440 3987.3810 20615.4206 14471.8468 241.4902 -203245.7112 2912.8639 116.6520 0.0000 52110.0582 -108789.9985 299.4772 -160900.0567 -108431.9224 298.8127 -216.3719 -189.1510 762924.1991 30.7880 30.3991 PRESSURE: 487480 -44.6053 -63.0683 172.476 -62.7644 -233.204 -67.6747 141.296 -45.8688 37.7655 GPRESSURE: 487480 65.7298 -86.7862 7.5119 -25.2416 -210.599 -18.3106 62.3649 -58.7307 -21.4784 PRESSAVG: 487480 -47.5221 -41.2489 18.0657 -36.4272 79.0182 -48.1182 -11.4562 -8.96784 -14.346 GPRESSAVG: 487480 -40.8338 -39.2228 20.3445 -35.3473 79.1548 -44.9728 -12.3898 -19.7369 -21.1539 TIMING: 487480 CPU: 1555.04, 0.00311598/step Wall: 1555.04, 0.00311599/step, 0.0108367 hours remaining, 237.820312 MB of memory in use. ENERGY: 487480 4097.3470 20361.9832 14511.4315 253.5706 -203232.3332 3097.1990 109.0143 0.0000 51960.7983 -108840.9893 298.6194 -160801.7876 -108470.6551 298.8566 -80.0147 -55.4490 762424.3263 5.7167 5.7224 PRESSURE: 487520 24.7904 -5.69266 257.429 18.4497 -87.1275 8.9964 248.772 11.5348 125.99 GPRESSURE: 487520 -52.4414 -67.2308 275.711 51.7058 -9.78798 26.5084 192.349 111.795 206.403 PRESSAVG: 487520 6.31524 4.87486 123.893 22.5473 8.1848 -18.5614 96.9069 -0.834908 -1.80606 GPRESSAVG: 487520 -6.94835 3.5945 114.395 22.8954 15.1563 -18.3375 101.545 2.39358 2.13325 TIMING: 487520 CPU: 1555.16, 0.00312318/step Wall: 1555.16, 0.00312317/step, 0.010827 hours remaining, 237.820312 MB of memory in use. ENERGY: 487520 3999.8963 20481.4425 14542.0419 254.6113 -203105.3296 2748.4314 112.2768 0.0000 52136.6237 -108830.0057 299.6299 -160966.6294 -108458.4560 298.6446 21.2176 48.0579 762914.6984 4.2313 3.4471 PRESSURE: 487560 -81.6614 -261.657 138.338 -275.106 165.62 90.89 165.555 68.7867 441.148 GPRESSURE: 487560 4.98205 -128.966 136.186 -325.86 291.73 23.0052 53.9767 65.2836 316.565 PRESSAVG: 487560 -28.287 -131.478 89.9001 -123.58 -7.09345 10.4844 104.387 9.56014 -37.7932 GPRESSAVG: 487560 -25.8494 -128.405 102.75 -129.21 -8.81839 12.8428 97.5788 1.897 -37.3054 TIMING: 487560 CPU: 1555.29, 0.00311332/step Wall: 1555.29, 0.00311332/step, 0.0107583 hours remaining, 237.820312 MB of memory in use. ENERGY: 487560 3988.0982 20547.1739 14559.6504 248.0111 -203107.8964 2810.3244 123.5148 0.0000 52023.7585 -108807.3651 298.9813 -160831.1236 -108447.6276 298.9633 175.0357 204.4259 762660.5871 -24.3912 -23.9911 PRESSURE: 487600 -155.701 77.832 -233.833 60.5371 -89.2873 -57.177 -162.325 -68.1544 -395.979 GPRESSURE: 487600 -110.588 114.585 -175.012 -70.2871 -98.2414 55.4284 -110.409 -155.022 -356.416 PRESSAVG: 487600 -105.35 -28.2015 -94.7333 -50.79 14.6773 47.5519 -43.5455 15.9855 -16.7401 GPRESSAVG: 487600 -101.823 -32.2401 -93.8775 -49.5979 12.7983 47.6038 -48.2614 21.0325 -19.2149 TIMING: 487600 CPU: 1555.41, 0.00311629/step Wall: 1555.41, 0.00311628/step, 0.0107339 hours remaining, 237.820312 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: 487600 4014.3109 20503.5771 14570.3609 258.1047 -202809.4966 2659.3665 117.8874 0.0000 52050.5604 -108635.3288 299.1353 -160685.8892 -108264.0657 298.4064 -213.6560 -188.4150 763923.5666 -35.8043 -36.0797 PRESSURE: 487640 124.601 -7.14471 103.449 -79.0997 -182.029 43.4485 163.271 89.3001 146.973 GPRESSURE: 487640 198.813 90.5488 188.651 -114.338 -60.9856 -18.2735 15.0694 90.2138 45.1961 PRESSAVG: 487640 175.11 47.6806 -108.306 6.06915 -81.3273 -56.3618 -45.312 -44.6738 -12.4996 GPRESSAVG: 487640 174.969 57.2803 -108.963 14.4146 -80.1 -61.6718 -41.147 -43.3425 -13.6983 TIMING: 487640 CPU: 1555.54, 0.00309093/step Wall: 1555.54, 0.00309094/step, 0.0106122 hours remaining, 237.820312 MB of memory in use. ENERGY: 487640 4031.0038 20444.8780 14553.7091 235.1243 -203235.4888 3177.0319 111.8940 0.0000 52181.1798 -108500.6679 299.8860 -160681.8477 -108145.7217 299.8852 29.8483 61.0079 762983.8417 27.0944 27.0570 PRESSURE: 487680 190.193 310.928 201.556 235.019 -286.282 -70.146 239.14 17.3497 143.558 GPRESSURE: 487680 148.23 328.639 136.274 245.938 -205.08 -197.56 250.253 197.664 193.206 PRESSAVG: 487680 19.3087 153.944 -20.1745 74.8256 2.15222 16.6042 22.5091 90.8594 16.411 GPRESSAVG: 487680 13.2774 154.416 -25.6605 67.0983 6.13244 24.2046 23.0924 96.4756 18.2431 TIMING: 487680 CPU: 1555.66, 0.00310491/step Wall: 1555.66, 0.00310491/step, 0.0106257 hours remaining, 237.820312 MB of memory in use. ENERGY: 487680 4044.1814 20512.7516 14587.9293 233.3293 -203336.7295 3207.4314 114.4449 0.0000 52101.3622 -108535.2994 299.4272 -160636.6617 -108165.7062 299.3379 15.8229 45.4517 763125.7427 12.6240 12.5510 PRESSURE: 487720 -220.086 -174.98 -161.85 -186.666 -46.2304 -137.38 -182.187 -75.41 197.045 GPRESSURE: 487720 -147.259 -241.967 -41.3512 -171.775 6.32073 -210.12 -84.5941 10.9243 152.112 PRESSAVG: 487720 25.8212 25.0081 68.8385 -19.0758 0.831476 -61.5333 80.4375 14.4011 43.065 GPRESSAVG: 487720 28.9941 18.0654 66.6353 -18.0517 -3.93519 -73.1168 74.457 5.80953 44.1798 TIMING: 487720 CPU: 1555.78, 0.00309881/step Wall: 1555.78, 0.00309881/step, 0.0105704 hours remaining, 237.820312 MB of memory in use. ENERGY: 487720 3995.7498 20548.0931 14580.9518 238.1785 -203401.0591 3080.5273 122.3870 0.0000 52262.7737 -108572.3980 300.3549 -160835.1717 -108205.3052 299.5357 -23.0905 3.7246 762918.8874 23.2392 23.0796 PRESSURE: 487760 -215.382 290.517 -56.3831 293.928 -241.987 40.9345 -54.5607 52.7468 60.1786 GPRESSURE: 487760 -221.947 297.066 -73.9771 279.536 -128.333 -13.1831 67.0906 57.7114 39.3807 PRESSAVG: 487760 -95.2738 -25.8765 92.9298 -29.7273 41.5547 -18.5647 78.5567 18.4631 -34.5767 GPRESSAVG: 487760 -95.4173 -33.1069 97.5585 -30.5723 44.145 -8.80477 88.5442 11.5383 -37.1033 TIMING: 487760 CPU: 1555.91, 0.00312486/step Wall: 1555.91, 0.00312486/step, 0.0106245 hours remaining, 237.820312 MB of memory in use. ENERGY: 487760 3982.0760 20550.1196 14503.8564 246.7598 -202821.5652 2702.0962 129.4937 0.0000 52150.3003 -108556.8633 299.7085 -160707.1636 -108200.1434 299.0930 -132.3967 -103.6330 763911.8863 -29.4319 -29.4585 PRESSURE: 487800 91.6202 27.6358 -117.617 34.9726 265.214 168.334 -116.688 158.254 -231.645 GPRESSURE: 487800 118.566 136.347 -131.49 -5.19856 298.144 212.231 -89.3402 99.5805 -200.874 PRESSAVG: 487800 130.826 1.99131 3.07112 16.2587 -14.8522 11.171 4.60185 15.2315 -21.5642 GPRESSAVG: 487800 131.843 4.08516 2.98909 22.4993 -17.5592 10.7437 -0.749093 26.7905 -19.4348 TIMING: 487800 CPU: 1556.03, 0.00310804/step Wall: 1556.03, 0.00310804/step, 0.0105328 hours remaining, 237.820312 MB of memory in use. ENERGY: 487800 3960.3466 20584.7699 14536.0381 236.9629 -203087.3320 2975.7771 124.7932 0.0000 52213.8335 -108454.8105 300.0736 -160668.6440 -108099.1445 299.5920 41.7298 71.9452 762556.5466 31.4700 31.6163 PRESSURE: 487840 -284.895 77.3741 -89.6134 50.4193 -237.687 111.076 -72.0842 22.5793 -270.725 GPRESSURE: 487840 -266.76 48.4233 -154.067 78.0399 -126.395 149.629 73.5336 -99.2193 -319.451 PRESSAVG: 487840 -119.573 6.58219 7.19093 -5.79881 91.1621 10.1082 19.9611 -48.1591 26.7558 GPRESSAVG: 487840 -124.424 2.47338 7.02668 -16.7689 96.3746 3.54316 15.9904 -47.4533 25.8557 TIMING: 487840 CPU: 1556.16, 0.00310683/step Wall: 1556.16, 0.00310682/step, 0.0104942 hours remaining, 237.820312 MB of memory in use. ENERGY: 487840 4018.7982 20419.3142 14540.1583 252.4742 -202894.7478 2764.4831 118.8480 0.0000 52247.9458 -108532.7259 300.2697 -160780.6717 -108163.2187 299.8271 -264.4358 -237.5353 762616.5283 -0.5518 -0.7314 PRESSURE: 487880 -299.263 -98.9114 56.1424 -151.472 -335.611 0.285962 73.3796 -64.5478 -515.078 GPRESSURE: 487880 -253.152 -89.4101 -11.7206 -198.814 -268.09 -4.54021 68.6835 -154.244 -549.074 PRESSAVG: 487880 -4.52534 26.9258 47.7504 -15.7014 20.5067 21.8166 64.1096 -68.472 -69.8784 GPRESSAVG: 487880 -4.53351 33.1809 43.561 0.0600491 17.039 32.4496 73.1091 -77.8352 -66.1063 TIMING: 487880 CPU: 1556.28, 0.0031106/step Wall: 1556.28, 0.0031106/step, 0.0104723 hours remaining, 237.820312 MB of memory in use. ENERGY: 487880 3985.2887 20613.9336 14533.2678 259.3893 -202983.1425 2867.8928 117.0688 0.0000 52072.1908 -108534.1108 299.2596 -160606.3016 -108172.4896 299.2496 -383.3174 -356.7718 763364.0438 -17.9657 -17.8669 PRESSURE: 487920 -118.424 227.389 -19.9117 146.071 -334.716 243.292 23.9035 203.346 262.64 GPRESSURE: 487920 -106.526 191.303 67.3403 82.5919 -294.069 287.525 37.2265 129.951 271.916 PRESSAVG: 487920 -11.8725 87.9953 -60.0654 15.1916 -42.7638 45.9358 -22.0625 -4.6131 -10.6892 GPRESSAVG: 487920 -3.98058 86.0485 -59.8466 0.273233 -50.1444 36.2706 -23.9187 3.39472 -12.4114 TIMING: 487920 CPU: 1556.41, 0.00308995/step Wall: 1556.41, 0.00308995/step, 0.0103685 hours remaining, 237.820312 MB of memory in use. ENERGY: 487920 3970.0249 20504.5650 14487.8443 233.9857 -202596.1854 2606.7490 113.6214 0.0000 52081.5773 -108597.8179 299.3135 -160679.3951 -108234.0674 298.9307 -63.5002 -42.8931 764755.4408 -21.7751 -22.1788 PRESSURE: 487960 86.5246 191.158 -83.283 106.525 15.9755 18.3375 -7.8827 136.821 -240.005 GPRESSURE: 487960 0.63168 193.331 9.08714 84.3103 152.262 -3.31869 -79.6729 106.601 -192.641 PRESSAVG: 487960 -80.3904 45.0783 -109.985 -37.9718 1.16815 90.2907 -49.3293 116.971 -3.65625 GPRESSAVG: 487960 -89.8981 46.6963 -105.575 -33.2956 13.052 93.359 -52.4947 120.074 -5.83775 TIMING: 487960 CPU: 1556.53, 0.00312777/step Wall: 1556.53, 0.00312777/step, 0.0104606 hours remaining, 237.820312 MB of memory in use. ENERGY: 487960 3964.3502 20485.1539 14533.3895 266.4908 -202933.1529 2794.8541 112.8439 0.0000 52184.8354 -108591.2350 299.9070 -160776.0704 -108225.6910 298.9240 -45.8351 -13.2492 764401.1612 -27.6262 -27.5613 PRESSURE: 488000 244.947 -64.46 -184.372 -82.2867 199.69 71.9054 -96.7133 216.07 541.459 GPRESSURE: 488000 344.536 -86.3018 -178.075 -134.954 239.159 137.137 -82.5797 120.472 486.591 PRESSAVG: 488000 1.74066 -76.4239 -84.7449 -121.192 -41.01 -102.28 0.695541 46.4726 -22.4946 GPRESSAVG: 488000 7.05884 -78.281 -91.3547 -125.104 -47.3277 -100.964 8.07607 35.3133 -21.2826 TIMING: 488000 CPU: 1556.66, 0.00319622/step Wall: 1556.66, 0.00319622/step, 0.0106541 hours remaining, 237.820312 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: 488000 3967.2658 20410.9014 14586.2517 255.1968 -203124.0802 3106.5004 122.8418 0.0000 52065.1558 -108609.9666 299.2192 -160675.1223 -108237.9820 299.6436 328.6983 356.7622 763626.1531 -20.5880 -20.5171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 488000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 488000 WRITING COORDINATES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 488040 255.832 -21.4326 -44.0982 -29.0951 -289.704 -266.807 17.6396 -222.055 -180.982 GPRESSURE: 488040 163.375 22.0909 -17.4641 -62.022 -130.081 -240.794 34.4751 -205.632 -161.449 PRESSAVG: 488040 125.984 33.6785 60.8976 15.4407 -47.0127 -40.4759 139.207 61.4955 -31.8598 GPRESSAVG: 488040 120.723 27.1906 64.88 23.3498 -42.3492 -40.7608 135.467 68.0136 -32.6747 TIMING: 488040 CPU: 1556.87, 0.00537252/step Wall: 1556.87, 0.00537252/step, 0.0178487 hours remaining, 237.820312 MB of memory in use. ENERGY: 488040 3999.9368 20593.0172 14526.7813 239.2179 -202898.4138 2838.9690 112.5189 0.0000 51999.4144 -108588.5583 298.8413 -160587.9727 -108226.1626 299.0835 -71.6180 -42.7180 764309.2192 15.7040 15.2330 PRESSURE: 488080 -274.634 -100.525 44.557 -101.172 -185.196 121.977 66.9711 81.2486 -57.6183 GPRESSURE: 488080 -145.048 -208.301 65.5106 -114.985 -181.73 220.67 -25.4818 25.7446 -115.368 PRESSAVG: 488080 4.31432 -117.144 -47.8916 -113.963 -45.245 63.7799 -6.37983 58.7409 58.2584 GPRESSAVG: 488080 16.5826 -105.147 -44.8378 -116.264 -52.0235 67.1261 -9.24682 63.7386 53.607 TIMING: 488080 CPU: 1557, 0.00311735/step Wall: 1557, 0.00311735/step, 0.0103219 hours remaining, 237.820312 MB of memory in use. ENERGY: 488080 3946.3626 20459.5765 14503.1319 255.5091 -202874.5936 2840.7930 109.3053 0.0000 52114.9521 -108644.9631 299.5053 -160759.9152 -108277.9092 299.0448 -172.4825 -147.3818 764525.1854 5.7759 6.0554 PRESSURE: 488120 76.1983 -81.1874 -85.6859 -94.2875 -40.2735 21.7281 -99.1623 -50.2129 -93.8858 GPRESSURE: 488120 4.08886 -61.1157 -29.4564 -53.1626 50.2455 14.9675 -131.948 -47.7024 -53.9836 PRESSAVG: 488120 32.6339 -119.234 35.8334 -121.301 -64.926 20.1298 39.4928 -43.6665 29.6697 GPRESSAVG: 488120 21.1697 -116.804 37.0537 -127.014 -57.58 13.6324 37.5794 -49.3796 33.5144 TIMING: 488120 CPU: 1557.12, 0.00310889/step Wall: 1557.12, 0.00310889/step, 0.0102593 hours remaining, 237.820312 MB of memory in use. ENERGY: 488120 3931.4704 20480.6521 14560.1758 257.5828 -202844.5267 2862.0746 112.3720 0.0000 51947.1440 -108693.0548 298.5410 -160640.1988 -108331.6774 299.0315 -19.3204 0.1169 764741.4870 -0.8742 -0.9653 PRESSURE: 488160 -587.274 -113.444 -20.0942 -151.329 -300.583 39.7201 -65.0989 27.454 -815.06 GPRESSURE: 488160 -454.446 -101.979 -82.903 -102.97 -353.346 123.682 29.673 -34.7922 -815.777 PRESSAVG: 488160 92.3986 -19.1032 -9.10086 -45.4797 -44.4987 -15.1362 -40.0071 -61.2035 1.71536 GPRESSAVG: 488160 96.6103 -24.64 -19.5207 -38.8547 -44.6281 -10.2706 -34.3156 -68.2221 -0.628114 TIMING: 488160 CPU: 1557.25, 0.003109/step Wall: 1557.25, 0.003109/step, 0.0102252 hours remaining, 237.820312 MB of memory in use. ENERGY: 488160 3959.9921 20278.4654 14557.4437 251.1690 -202705.2297 2701.9570 116.6245 0.0000 52189.3113 -108650.2667 299.9327 -160839.5780 -108284.3183 299.2472 -567.6391 -541.1895 765007.4344 16.5385 17.1180 PRESSURE: 488200 -283.211 34.2634 -143.024 -1.52978 -207.205 73.2826 -232.052 123.041 -185.93 GPRESSURE: 488200 -182.737 95.4944 -31.0379 101.636 -207.276 -5.98488 -147.573 166.421 -217.503 PRESSAVG: 488200 37.5341 31.3281 -46.6878 -5.05952 -123.438 50.2183 -117.518 60.1886 -47.0668 GPRESSAVG: 488200 38.4097 27.9611 -28.8521 1.98129 -127.719 52.6889 -127.856 59.3509 -44.992 TIMING: 488200 CPU: 1557.37, 0.00311937/step Wall: 1557.37, 0.00311937/step, 0.0102246 hours remaining, 237.820312 MB of memory in use. ENERGY: 488200 4020.2019 20498.1815 14554.7005 258.0702 -202957.8006 2776.4973 121.9276 0.0000 52013.1936 -108715.0278 298.9205 -160728.2214 -108351.4543 298.8000 -225.4489 -202.5054 764846.8576 -44.3236 -44.7670 PRESSURE: 488240 -219.585 18.4488 295.913 -40.107 -129.243 -2.7488 245.665 80.2248 424.873 GPRESSURE: 488240 -221.433 196.185 299.279 52.502 -67.7775 -11.5899 130.154 176.125 425.087 PRESSAVG: 488240 59.627 6.77401 147.219 -38.9276 -23.7091 -68.2136 70.885 10.2911 38.0199 GPRESSAVG: 488240 56.0801 6.42965 133.157 -42.0322 -22.0907 -70.0923 70.911 21.971 40.4022 TIMING: 488240 CPU: 1557.5, 0.00310024/step Wall: 1557.5, 0.00310024/step, 0.0101275 hours remaining, 237.820312 MB of memory in use. ENERGY: 488240 3927.1333 20529.0149 14626.1858 241.1348 -202958.4959 3047.2639 116.2368 0.0000 51857.1808 -108614.3455 298.0239 -160471.5263 -108262.7351 298.5738 25.3481 45.2922 764883.1091 24.6459 24.7972 PRESSURE: 488280 -363.059 101.858 25.4926 11.0378 -138.429 -97.3198 80.736 -4.06846 -68.9122 GPRESSURE: 488280 -274.458 84.5586 32.2808 17.3597 -166.243 -81.5483 55.1597 -92.4752 -55.6014 PRESSAVG: 488280 -21.3091 -4.21114 -20.0222 -86.4574 31.2088 -134.314 -10.2284 -22.5287 31.6859 GPRESSAVG: 488280 -13.8685 -2.98952 -17.0878 -93.3433 24.6449 -133.869 -3.4759 -28.5686 29.8792 TIMING: 488280 CPU: 1557.62, 0.0030846/step Wall: 1557.62, 0.0030846/step, 0.0100421 hours remaining, 237.820312 MB of memory in use. ENERGY: 488280 3900.0732 20442.4808 14533.8726 246.9519 -202412.0848 2534.1386 111.0153 0.0000 52087.3289 -108556.2236 299.3466 -160643.5525 -108185.4636 298.7698 -190.1337 -165.4341 765786.8687 13.8618 13.5519 LDB: ============= START OF LOAD BALANCING ============== 1570.82 LDB: ============== END OF LOAD BALANCING =============== 1570.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1570.82 PRESSURE: 488320 -94.374 103.49 -77.2452 -25.019 -126.084 -270.787 2.75249 -179.197 -457.971 GPRESSURE: 488320 -127.775 41.6391 -20.6136 -68.2781 -36.7224 -217.328 -25.3745 -90.1845 -440.524 PRESSAVG: 488320 18.7885 80.1836 -146.435 -22.3688 -52.7124 -99.5041 -72.235 -19.2578 -71.9172 GPRESSAVG: 488320 15.6764 89.0452 -143.72 -25.9169 -50.4188 -99.4163 -80.952 -16.4042 -71.5039 TIMING: 488320 CPU: 1557.75, 0.00317061/step Wall: 1557.75, 0.00317061/step, 0.0102869 hours remaining, 239.285156 MB of memory in use. ENERGY: 488320 4017.7408 20667.1176 14528.8416 225.9412 -202782.1527 2574.9998 116.8079 0.0000 52171.2819 -108479.4218 299.8291 -160650.7037 -108108.5140 299.4311 -226.1430 -201.6739 764298.8246 -35.2804 -35.4154 PRESSURE: 488360 25.3293 48.6156 -149.432 -37.2207 -0.525663 133.953 -70.1855 141.945 177.498 GPRESSURE: 488360 54.5689 53.3369 -110.929 45.1526 7.29414 182.57 -75.3883 289.903 225.14 PRESSAVG: 488360 -121.551 73.0115 -49.9765 -47.113 102.933 -6.47188 25.5007 40.6087 40.4199 GPRESSAVG: 488360 -123.494 68.5481 -50.7013 -43.4387 104.536 -8.21723 32.6647 49.5117 40.0073 TIMING: 488360 CPU: 1557.87, 0.00311029/step Wall: 1557.87, 0.00311029/step, 0.0100566 hours remaining, 239.355469 MB of memory in use. ENERGY: 488360 4025.6059 20368.4923 14504.5353 256.2894 -202805.5745 3174.6804 114.3343 0.0000 51891.3571 -108470.2798 298.2203 -160361.6368 -108116.8288 299.9509 67.4337 95.6676 764039.6248 7.2673 7.0167 LDB: ============= START OF LOAD BALANCING ============== 1571.13 LDB: Largest compute 6986 load 0.029137 is 14.8% of average load 0.196361 LDB: Average compute 0.004356 is 2.2% of average load 0.196361 LDB: TIME 1571.13 LOAD: AVG 0.196361 MAX 0.215902 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 239.355 MB LDB: TIME 1571.13 LOAD: AVG 0.196361 MAX 0.215902 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.43 MB LDB: TIME 1571.13 LOAD: AVG 0.196361 MAX 0.215902 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 239.43 MB LDB: ============== END OF LOAD BALANCING =============== 1571.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1571.14 PRESSURE: 488400 124.308 108.458 155.513 14.4224 173.708 16.9656 278.441 -47.6004 63.2038 GPRESSURE: 488400 157.156 14.7389 82.9984 15.9064 178.233 45.9866 95.4122 -145.173 97.3887 PRESSAVG: 488400 101.532 77.6449 69.5894 -4.19506 35.5956 26.7188 167.859 -5.76742 68.0708 GPRESSAVG: 488400 99.2889 72.9691 61.3631 -6.32186 33.9252 26.0959 172.786 -9.80333 71.3217 TIMING: 488400 CPU: 1558.01, 0.00336494/step Wall: 1558.01, 0.00336494/step, 0.0108426 hours remaining, 240.375000 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: 488400 3968.9275 20458.6543 14594.9214 241.4270 -203014.9610 3087.7567 115.6651 0.0000 52094.1752 -108453.4339 299.3859 -160547.6090 -108088.6478 299.7659 120.4067 144.2590 763569.7353 68.3995 68.1786 PRESSURE: 488440 81.4883 -84.9729 -5.06874 -134.242 153.373 256.297 49.8056 184.173 -64.9708 GPRESSURE: 488440 152.79 -78.976 58.0106 -80.5337 116.15 308.671 172.022 114.016 -41.5624 PRESSAVG: 488440 43.4521 -69.9545 -94.3224 -148.303 -44.2351 56.474 7.00025 -19.0147 -7.00238 GPRESSAVG: 488440 51.1372 -60.6743 -84.1364 -152.067 -47.1188 59.0336 2.53819 -24.5201 -11.8517 TIMING: 488440 CPU: 1558.13, 0.00307706/step Wall: 1558.13, 0.00307706/step, 0.00988079 hours remaining, 240.445312 MB of memory in use. ENERGY: 488440 3975.8529 20493.7729 14528.6505 246.5288 -202570.1921 2822.0990 125.1021 0.0000 51999.8016 -108378.3843 298.8436 -160378.1859 -108017.7059 298.9733 56.6303 75.7922 764127.3384 -2.5951 -2.6111 PRESSURE: 488480 -199.9 -9.49852 123.31 -27.2583 -88.6054 -96.3475 101.849 -125.55 -29.0621 GPRESSURE: 488480 -198.284 -68.9802 116.561 1.46755 -62.165 -190.258 154.907 123.381 28.3881 PRESSAVG: 488480 19.97 -44.0217 111.487 -75.6293 -54.0154 97.761 123.098 35.6177 -49.9512 GPRESSAVG: 488480 18.1756 -56.973 104.407 -65.2671 -54.5816 94.3566 134.043 38.0424 -48.4432 TIMING: 488480 CPU: 1558.25, 0.00307298/step Wall: 1558.25, 0.00307298/step, 0.00983355 hours remaining, 240.589844 MB of memory in use. ENERGY: 488480 4039.1074 20458.8086 14560.4143 241.9421 -202653.3839 2726.5058 124.2899 0.0000 52029.0073 -108473.3084 299.0114 -160502.3157 -108117.9251 298.7270 -105.8558 -77.3536 763054.3538 -27.9989 -28.2831 PRESSURE: 488520 275.328 -245.001 -90.0612 -239.74 -153.591 30.9332 -124.692 70.7589 145.425 GPRESSURE: 488520 264.471 -214.231 -40.8208 -250.745 2.49251 -52.1231 -183.825 107.717 72.3799 PRESSAVG: 488520 51.8099 -22.1474 30.8002 -29.0491 -95.6191 49.1101 4.52374 53.418 19.1136 GPRESSAVG: 488520 47.841 -20.7547 34.085 -28.0355 -88.2745 49.6683 0.86122 59.4227 16.9679 TIMING: 488520 CPU: 1558.38, 0.00309337/step Wall: 1558.38, 0.00309337/step, 0.00986443 hours remaining, 240.589844 MB of memory in use. ENERGY: 488520 3986.3103 20448.9144 14581.9935 245.3222 -202777.1412 2770.4193 117.2953 0.0000 52182.6293 -108444.2568 299.8943 -160626.8861 -108087.7966 299.0294 89.0537 113.1146 762541.3022 -8.2319 -7.8219 PRESSURE: 488560 -80.3792 72.8073 -51.1253 60.5856 238.536 175.594 -97.7356 226.654 426.808 GPRESSURE: 488560 46.2891 127.556 -14.9068 58.7444 156.25 145.484 -179.571 150.054 474.078 PRESSAVG: 488560 147.247 -50.3784 -110.822 -54.7519 -80.9114 96.6472 -149.938 152.756 -11.0705 GPRESSAVG: 488560 147.696 -48.7006 -107.801 -56.9777 -85.4701 92.1879 -156.247 150.059 -8.24231 TIMING: 488560 CPU: 1558.5, 0.00309325/step Wall: 1558.5, 0.00309325/step, 0.00982965 hours remaining, 240.734375 MB of memory in use. ENERGY: 488560 4009.8710 20601.3074 14579.5326 228.2767 -202840.8049 3003.2151 119.6090 0.0000 51810.3073 -108488.6858 297.7545 -160298.9931 -108138.6449 299.1973 194.9884 225.5392 763295.7706 18.4218 17.9947 PRESSURE: 488600 -188.904 -10.924 -52.7568 -45.146 -539.865 -48.2505 -110.866 44.7 -167.489 GPRESSURE: 488600 -155.446 -29.3595 -87.5953 -82.1025 -395.776 -46.4207 -49.7785 126.93 -247.315 PRESSAVG: 488600 14.0048 20.1849 37.9894 -4.66134 -135.188 1.27124 -17.7092 65.7099 48.6841 GPRESSAVG: 488600 17.7501 29.4758 35.5564 -9.03111 -138.876 8.05746 -22.7237 68.7925 47.9617 TIMING: 488600 CPU: 1558.62, 0.00312549/step Wall: 1558.62, 0.0031255/step, 0.00989742 hours remaining, 240.734375 MB of memory in use. ENERGY: 488600 4027.0532 20422.4752 14540.1512 237.8312 -202316.8204 2463.2450 117.3508 0.0000 52069.2128 -108439.5010 299.2425 -160508.7138 -108066.6908 299.4111 -298.7525 -266.1791 764833.1568 -24.1662 -24.3880 PRESSURE: 488640 -31.8111 -55.3446 7.10694 -121.712 0.197404 313.003 -16.7402 435.379 -379.627 GPRESSURE: 488640 55.5955 -43.8441 51.5082 -136.005 -114.965 293.104 30.5323 455.989 -282.467 PRESSAVG: 488640 118.671 28.1413 -19.9167 -22.925 -29.5543 1.12023 -68.6984 121.234 -41.5223 GPRESSAVG: 488640 114.554 21.6956 -24.0493 -19.9263 -30.8207 -3.63725 -68.7242 120.438 -37.177 TIMING: 488640 CPU: 1558.75, 0.00311481/step Wall: 1558.75, 0.00311481/step, 0.00982895 hours remaining, 240.734375 MB of memory in use. ENERGY: 488640 3964.2946 20506.6486 14546.3179 243.0121 -203009.5029 2960.5718 115.0334 0.0000 52241.2107 -108432.4139 300.2310 -160673.6246 -108076.3072 299.4570 -137.0804 -113.9455 763598.0631 15.8647 15.5188 PRESSURE: 488680 118.15 45.1081 23.9471 9.51279 -171.496 -137.336 39.7886 -40.4343 -239.568 GPRESSURE: 488680 127.765 -3.46661 12.834 20.7056 -75.5111 -191.134 -0.843101 -146.381 -275.443 PRESSAVG: 488680 63.0172 -7.61166 3.43393 -61.2152 -37.7626 -102.235 1.13635 9.62381 81.1143 GPRESSAVG: 488680 68.1969 -14.4539 8.06148 -60.7046 -38.6553 -90.7489 5.99996 3.67873 77.0006 TIMING: 488680 CPU: 1558.87, 0.00310487/step Wall: 1558.87, 0.00310487/step, 0.00976309 hours remaining, 240.734375 MB of memory in use. ENERGY: 488680 3948.0663 20537.1346 14532.3191 244.1799 -203119.5541 3010.5726 116.2569 0.0000 52304.9493 -108426.0754 300.5973 -160731.0248 -108053.6274 299.5852 -97.6381 -74.3965 764250.7878 35.4563 35.5141 PRESSURE: 488720 -65.4186 -326.481 -283.033 -334.382 227.21 39.2606 -181.391 38.4756 -32.7319 GPRESSURE: 488720 37.0061 -310.848 -258.849 -220.256 120.412 28.6848 -151.524 55.6665 56.8084 PRESSAVG: 488720 32.3137 -52.9259 -103.574 -69.0587 -154.204 -76.386 -37.8311 -43.6575 -54.7575 GPRESSAVG: 488720 29.9174 -39.3595 -108.737 -77.3706 -151.725 -78.6368 -38.6034 -48.5077 -55.2105 TIMING: 488720 CPU: 1559, 0.00311572/step Wall: 1559, 0.00311572/step, 0.00976258 hours remaining, 240.734375 MB of memory in use. ENERGY: 488720 3973.1233 20520.2703 14591.2051 233.9708 -202704.7857 2935.0739 123.9609 0.0000 51954.2414 -108372.9400 298.5817 -160327.1815 -108006.8580 299.1933 43.0199 71.4090 765214.2596 -58.8828 -59.0060 PRESSURE: 488760 -117.474 -19.3425 -135.205 -20.9761 -440.635 -226.659 -13.2568 -257.21 370.85 GPRESSURE: 488760 -128.563 -15.0811 -206.479 -69.9888 -384.645 -256.255 27.7011 -135.148 401.446 PRESSAVG: 488760 -167.902 3.31708 -153.529 -4.74971 35.1414 -52.1353 -38.1021 -70.7538 -45.6946 GPRESSAVG: 488760 -170.376 -4.09809 -155.754 2.60935 33.0119 -55.8953 -40.4727 -64.2439 -42.0358 TIMING: 488760 CPU: 1559.12, 0.00310593/step Wall: 1559.12, 0.00310593/step, 0.00969741 hours remaining, 240.734375 MB of memory in use. ENERGY: 488760 3958.4216 20431.4923 14573.2196 251.5881 -202866.0983 3091.4859 126.1292 0.0000 52109.4682 -108324.2934 299.4738 -160433.7616 -107960.2828 299.2288 -62.4199 -37.2540 765903.1265 -59.4851 -59.8000 PRESSURE: 488800 13.495 4.48728 24.1234 36.0123 151.529 113.469 137.046 132.716 -12.9004 GPRESSURE: 488800 43.3256 -34.175 39.0074 -119.596 179.865 84.188 97.4044 27.3787 -12.1106 PRESSAVG: 488800 94.6534 -10.9368 -121.355 4.50017 64.263 -77.3259 5.61042 -79.3449 48.1471 GPRESSAVG: 488800 95.5812 -0.754233 -111.69 -7.56781 70.3565 -80.9085 9.02181 -82.1333 42.0306 TIMING: 488800 CPU: 1559.25, 0.00311213/step Wall: 1559.25, 0.00311213/step, 0.00968219 hours remaining, 240.734375 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: 488800 3957.9688 20585.9756 14668.1802 230.1110 -202940.7057 2863.8971 116.0252 0.0000 52172.6261 -108345.9218 299.8368 -160518.5479 -107979.0508 300.1232 50.7080 70.3599 765476.4140 69.0211 69.3228 PRESSURE: 488840 59.3657 -15.3303 206.024 -11.4934 -64.822 -483.188 231.195 -455.841 -154.776 GPRESSURE: 488840 87.0027 102.035 171.274 -10.5639 -36.5751 -359.427 228.326 -390.346 -138.2 PRESSAVG: 488840 -33.3469 -30.5264 -10.9272 -12.5174 19.4294 -98.9772 64.9985 -77.3546 -31.3781 GPRESSAVG: 488840 -37.6595 -38.6831 -19.9783 -0.360538 20.5068 -95.2873 82.0225 -75.0363 -28.9469 TIMING: 488840 CPU: 1559.37, 0.00311434/step Wall: 1559.37, 0.00311433/step, 0.00965442 hours remaining, 240.734375 MB of memory in use. ENERGY: 488840 4023.5713 20474.7880 14526.4340 264.1727 -202880.9112 2939.2270 115.5215 0.0000 52349.1587 -108188.0380 300.8513 -160537.1967 -107828.0127 300.0268 -53.4107 -29.2576 765505.0855 -15.0986 -15.3665 PRESSURE: 488880 -110.019 -64.6763 88.4459 -106.996 66.6901 140.674 36.8482 221.666 -158.76 GPRESSURE: 488880 -55.1985 -175.861 100.896 -138.668 99.9112 114.509 9.35201 150.943 -159.606 PRESSAVG: 488880 74.9214 -7.96371 119.266 -27.4598 -50.3017 -61.5241 91.4577 -4.9326 14.0358 GPRESSAVG: 488880 81.0529 -12.7922 118.036 -18.7506 -56.9619 -62.4439 74.8792 -10.7663 17.3423 TIMING: 488880 CPU: 1559.49, 0.00310113/step Wall: 1559.49, 0.00310114/step, 0.00957908 hours remaining, 240.734375 MB of memory in use. ENERGY: 488880 4008.2404 20569.6437 14568.0927 237.2518 -202759.8616 2909.5216 106.7454 0.0000 52144.9158 -108215.4502 299.6775 -160360.3660 -107855.5106 300.2432 -67.3630 -38.2977 765021.8554 12.8852 13.8111 PRESSURE: 488920 226.4 -12.7344 113.506 -64.1915 -262.532 -127.638 57.2365 -92.811 197.927 GPRESSURE: 488920 204.675 31.2622 184.177 -32.7777 -185.097 -183.332 96.1828 13.9577 218.843 PRESSAVG: 488920 12.6408 60.2181 -5.22086 4.93682 -68.991 -61.1737 -63.2186 -8.23212 -19.4767 GPRESSAVG: 488920 11.0017 64.8927 1.21679 -6.0505 -67.8155 -51.4692 -63.189 -4.00366 -21.3363 TIMING: 488920 CPU: 1559.62, 0.00308519/step Wall: 1559.62, 0.00308519/step, 0.00949553 hours remaining, 240.734375 MB of memory in use. ENERGY: 488920 3992.8761 20642.3489 14497.1422 239.0088 -202324.6453 2747.6476 113.9615 0.0000 51776.8155 -108314.8448 297.5621 -160091.6602 -107967.4976 299.4132 53.9316 79.4733 765802.6734 -25.2756 -26.0500 PRESSURE: 488960 -26.8841 1.35655 239.265 -36.9856 59.1041 124.162 206.903 107.311 -82.7194 GPRESSURE: 488960 136.546 -76.1209 151.8 -113.805 -22.4835 214.944 96.5562 -11.9883 -85.2459 PRESSAVG: 488960 -18.8722 -50.2013 21.5099 -81.5756 -35.9332 -121.156 -16.7883 -103.593 39.5669 GPRESSAVG: 488960 -20.3538 -48.278 17.7016 -92.0575 -35.6626 -124.685 -11.9213 -108.198 42.0572 TIMING: 488960 CPU: 1559.74, 0.00312556/step Wall: 1559.74, 0.00312556/step, 0.00958505 hours remaining, 240.734375 MB of memory in use. ENERGY: 488960 3984.2113 20565.5100 14563.2299 238.6281 -202804.6282 2764.8764 115.5522 0.0000 52369.8824 -108202.7380 300.9704 -160572.6204 -107836.6512 299.3777 -16.8331 9.6055 765346.4914 -5.0795 -4.6531 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: 489000 -169.289 -53.0917 -140.297 -77.5777 -452.796 -92.6903 -142.585 -140.396 -127.069 GPRESSURE: 489000 -152.289 -12.4169 -21.9245 -68.85 -376.063 -73.0527 -42.4772 -22.8569 -166.562 PRESSAVG: 489000 -17.3878 41.8361 115.838 3.28465 -22.9391 -2.29599 108.322 -43.8714 10.1743 GPRESSAVG: 489000 -11.3489 40.1584 124.779 20.2243 -26.2089 0.859205 92.4099 -50.4755 7.45635 TIMING: 489000 CPU: 1559.94, 0.004963/step Wall: 1559.94, 0.004963/step, 0.0151647 hours remaining, 240.734375 MB of memory in use. ENERGY: 489000 3984.9304 20623.7611 14553.1910 270.2654 -202905.1992 2872.6881 106.3579 0.0000 52232.1710 -108261.8342 300.1790 -160494.0052 -107898.3253 300.6415 -249.7179 -231.6378 765419.8342 -10.0509 -10.0338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 489000 PRESSURE: 489040 -154.829 -34.2235 -1.12246 -85.3385 93.8582 85.9491 55.6383 93.8867 -47.3887 GPRESSURE: 489040 -154.9 -9.89259 -43.8397 -63.0011 100.755 13.7389 9.41356 -2.52101 22.9945 PRESSAVG: 489040 -85.0234 -0.0714727 -72.1066 -34.4131 -7.70395 -51.9371 -54.9512 -80.7717 -45.5269 GPRESSAVG: 489040 -89.0891 -8.54514 -79.6244 -38.8079 -3.53223 -57.1923 -42.7235 -70.0395 -44.9143 TIMING: 489040 CPU: 1560.08, 0.00351262/step Wall: 1560.08, 0.00351262/step, 0.010694 hours remaining, 240.734375 MB of memory in use. ENERGY: 489040 3964.8826 20578.8544 14492.7041 242.5123 -202938.0941 2945.9405 113.0674 0.0000 52194.5549 -108405.5779 299.9628 -160600.1328 -108039.4460 299.6712 -36.1198 -10.3837 765685.6550 -46.0847 -45.8452 PRESSURE: 489080 29.126 -31.7802 -123.597 -91.1492 6.54478 -112.65 -54.1196 -61.1158 367.931 GPRESSURE: 489080 91.328 -45.3497 -62.8683 -60.639 -20.1194 -121.447 47.5045 15.861 417.872 PRESSAVG: 489080 77.1898 46.7378 -96.4142 -13.9509 37.6619 -25.6058 -30.3699 26.7128 11.7677 GPRESSAVG: 489080 85.0815 52.1923 -98.7527 -11.7009 31.385 -22.2156 -29.9379 36.5779 10.5051 TIMING: 489080 CPU: 1560.21, 0.00311078/step Wall: 1560.21, 0.00311078/step, 0.00943603 hours remaining, 240.734375 MB of memory in use. ENERGY: 489080 3936.9458 20577.6554 14571.5174 234.5881 -203174.8658 3152.5863 104.9697 0.0000 52198.9338 -108397.6693 299.9880 -160596.6031 -108034.9987 300.0388 134.5340 163.0268 764931.0799 42.2065 42.3239 PRESSURE: 489120 86.2957 71.6967 68.0909 16.2153 -47.0666 169.438 197.716 202.443 -673.392 GPRESSURE: 489120 -11.9236 132.838 182.019 -83.1826 26.5399 157.446 100.101 164.432 -583.237 PRESSAVG: 489120 3.4699 -11.5361 -126.814 -64.7483 -8.31094 6.76259 -28.0956 46.9495 -4.60169 GPRESSAVG: 489120 -8.5446 -15.5632 -119.357 -68.9557 0.786106 8.33978 -39.2911 26.9022 -1.86912 TIMING: 489120 CPU: 1560.33, 0.00310359/step Wall: 1560.33, 0.00310359/step, 0.00937973 hours remaining, 240.734375 MB of memory in use. ENERGY: 489120 4088.1041 20611.6063 14620.8892 246.1135 -203361.5487 3048.0040 119.1092 0.0000 52248.1935 -108379.5288 300.2711 -160627.7223 -108002.7357 300.0185 -211.3877 -189.5401 764407.4277 -3.1476 -3.2092 PRESSURE: 489160 -155.268 89.459 -31.6554 86.0293 -36.4939 -54.7151 97.8989 -124.275 83.7815 GPRESSURE: 489160 -102.624 10.4347 -84.826 -8.6649 -50.5315 -96.9434 -30.9366 -91.4801 128.842 PRESSAVG: 489160 26.9739 48.3506 -98.6654 12.7845 -134.81 -67.8886 37.8475 -85.8291 56.5554 GPRESSAVG: 489160 37.8799 56.9607 -100.082 9.15091 -141.649 -66.6698 48.0967 -83.3799 54.4674 TIMING: 489160 CPU: 1560.46, 0.00313285/step Wall: 1560.46, 0.00313285/step, 0.00943336 hours remaining, 240.734375 MB of memory in use. ENERGY: 489160 4000.0265 20684.3260 14622.3709 239.7371 -203175.4313 2947.4250 114.1116 0.0000 52234.7364 -108332.6978 300.1937 -160567.4341 -107965.5989 300.2624 -35.9934 -8.1047 763909.1605 -17.0936 -16.4340 PRESSURE: 489200 268.12 18.7356 -247.313 60.9152 -55.1078 177.936 -190.681 146.448 77.1742 GPRESSURE: 489200 303.602 138.626 -285.186 49.0741 -1.92338 121.597 -146.659 87.9953 47.6248 PRESSAVG: 489200 41.7334 -28.8492 -73.2377 -10.7711 -40.3776 107.126 29.9452 36.7003 -51.0096 GPRESSAVG: 489200 37.8559 -24.3883 -74.1415 -17.8799 -35.207 92.0681 28.3655 49.0827 -53.3926 TIMING: 489200 CPU: 1560.58, 0.00309719/step Wall: 1560.58, 0.00309719/step, 0.00929157 hours remaining, 240.734375 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: 489200 3996.6619 20648.6196 14527.2065 244.7160 -203250.4937 3098.7745 119.3114 0.0000 52237.5383 -108377.6655 300.2099 -160615.2037 -108017.0906 300.6144 96.7288 116.4344 762762.7012 -16.5513 -16.9146 PRESSURE: 489240 -319.52 -56.9529 28.2059 10.5381 -251.653 50.0773 -4.71075 67.3827 546.773 GPRESSURE: 489240 -335.297 -9.33011 -7.67759 -93.0912 -237.793 77.892 46.6011 112.391 642.132 PRESSAVG: 489240 62.9378 -42.0793 -121.084 21.7033 -134.875 41.548 -118.251 34.9168 62.931 GPRESSAVG: 489240 60.0043 -51.7252 -126.232 38.3909 -134.549 51.5147 -119.121 44.2953 65.6719 TIMING: 489240 CPU: 1560.7, 0.00312823/step Wall: 1560.7, 0.00312823/step, 0.00934992 hours remaining, 240.734375 MB of memory in use. ENERGY: 489240 4044.2037 20549.5371 14600.5317 245.3299 -202854.0283 2822.4374 121.6886 0.0000 52060.8034 -108409.4965 299.1942 -160470.2999 -108043.8660 300.1008 -8.1332 23.0141 763346.0274 -3.0019 -2.9576 PRESSURE: 489280 87.5748 92.8915 136.719 135.053 7.37348 66.7877 68.2546 121.288 -117.887 GPRESSURE: 489280 114.382 62.3062 202.63 25.042 78.911 38.2182 66.4486 29.1523 -151.128 PRESSAVG: 489280 31.8578 -53.6438 44.9924 5.49662 -50.2648 16.7066 1.09413 65.6471 -77.9408 GPRESSAVG: 489280 30.4189 -52.9476 42.3098 -3.73519 -51.4149 12.4069 5.40053 64.8582 -74.6463 TIMING: 489280 CPU: 1560.83, 0.00315049/step Wall: 1560.83, 0.00315049/step, 0.00938147 hours remaining, 240.734375 MB of memory in use. ENERGY: 489280 4040.5743 20511.4810 14585.8831 226.7953 -203379.8521 2993.3739 119.4508 0.0000 52383.4817 -108518.8119 301.0486 -160902.2936 -108147.4514 299.8519 -7.6463 14.0549 763080.8934 -32.1159 -31.8808 PRESSURE: 489320 188.153 140.073 132.042 124.302 164.091 211.165 50.1656 303.433 140.661 GPRESSURE: 489320 310.537 221.236 130.718 44.0859 95.5852 170.792 -13.5997 268.721 173.232 PRESSAVG: 489320 26.818 -33.6342 41.1718 -15.1844 -54.1783 89.003 -34.661 154.85 80.3123 GPRESSAVG: 489320 31.4875 -26.5655 41.0279 -17.9093 -57.5226 89.73 -31.7247 146.7 78.3078 TIMING: 489320 CPU: 1560.96, 0.00312045/step Wall: 1560.96, 0.00312046/step, 0.00925735 hours remaining, 240.734375 MB of memory in use. ENERGY: 489320 4035.1881 20650.3484 14626.9510 238.7670 -203236.7235 3093.6961 117.0433 0.0000 51871.2312 -108603.4984 298.1047 -160474.7296 -108243.6641 299.7345 164.3018 193.1179 763437.4579 17.6507 17.4242 PRESSURE: 489360 -122.468 -109.312 302.303 -169.435 -176.522 17.681 193.489 70.1462 59.6016 GPRESSURE: 489360 -175.53 -129.393 241.346 -176.227 -54.5749 120.962 273.8 50.266 43.2018 PRESSAVG: 489360 107.13 86.4619 123.832 37.5329 -32.4186 30.7753 19.1641 94.8886 -33.8249 GPRESSAVG: 489360 105.019 83.1281 131.055 40.7431 -31.5069 42.458 9.77381 91.1431 -32.0303 TIMING: 489360 CPU: 1561.08, 0.0030954/step Wall: 1561.08, 0.0030954/step, 0.00914864 hours remaining, 240.734375 MB of memory in use. ENERGY: 489360 4049.8904 20504.6865 14555.5827 228.6969 -203058.3285 2945.0849 112.4406 0.0000 52121.9264 -108540.0202 299.5454 -160661.9466 -108171.9601 299.6236 -79.7959 -62.3012 764504.0319 13.6288 13.8274 PRESSURE: 489400 -201.825 91.2085 144.069 13.8148 64.2629 -58.8365 89.8684 5.88439 -505.729 GPRESSURE: 489400 -188.431 50.2335 134.582 45.4572 75.7457 -236.953 127.814 56.0927 -435.602 PRESSAVG: 489400 -146.397 59.2682 99.8652 -9.97503 43.2983 -1.76819 20.516 44.3691 -8.29944 GPRESSAVG: 489400 -149.406 58.3669 98.9613 -3.45097 51.4313 -11.0214 29.6992 39.2558 -13.0545 TIMING: 489400 CPU: 1561.2, 0.00307894/step Wall: 1561.2, 0.00307894/step, 0.00906577 hours remaining, 240.734375 MB of memory in use. ENERGY: 489400 4078.9829 20523.3862 14534.3998 239.3919 -202953.2897 2959.5172 111.9520 0.0000 51969.1549 -108536.5048 298.6674 -160505.6597 -108174.6647 299.5857 -214.4303 -182.7623 765053.0184 -37.1327 -37.0099 PRESSURE: 489440 -200.08 54.3298 -123.701 0.518182 163.629 69.1156 -137.905 144.467 -227.335 GPRESSURE: 489440 -120.173 93.8475 -96.5106 -128.088 192.713 -44.5217 -99.7721 141.005 -269.544 PRESSAVG: 489440 -169.294 36.2516 22.6277 -30.6771 178.187 0.903737 -6.16439 78.8616 -11.836 GPRESSAVG: 489440 -165.009 35.255 31.0156 -45.9465 171.31 -1.74131 -8.0868 76.6446 -11.4319 TIMING: 489440 CPU: 1561.33, 0.00311297/step Wall: 1561.33, 0.00311297/step, 0.00913137 hours remaining, 240.734375 MB of memory in use. ENERGY: 489440 4001.0615 20723.0691 14550.7627 253.0068 -203488.0783 3065.2196 114.0651 0.0000 52264.1000 -108516.7935 300.3625 -160780.8935 -108153.4063 299.5367 -87.9289 -65.6681 764197.6111 -0.9812 -1.7103 PRESSURE: 489480 -466.293 43.9814 -110.668 5.16917 139.547 -37.6173 -145.57 -13.8385 65.8056 GPRESSURE: 489480 -391.157 49.2507 -99.5883 -40.5299 98.0647 -44.7542 -150.416 58.4585 110.962 PRESSAVG: 489480 -62.8983 -56.0767 87.9811 -103.343 85.9003 30.9696 69.314 82.7177 -3.00348 GPRESSAVG: 489480 -65.8914 -43.6048 80.5733 -95.8765 83.0706 37.8675 65.8012 79.1779 2.65441 TIMING: 489480 CPU: 1561.45, 0.00310229/step Wall: 1561.45, 0.00310229/step, 0.00906559 hours remaining, 240.734375 MB of memory in use. ENERGY: 489480 3991.8345 20633.1307 14495.1845 248.9756 -203297.5719 3029.9464 115.8612 0.0000 52354.8008 -108427.8382 300.8838 -160782.6390 -108058.8610 300.3271 -86.9801 -60.7102 765352.4202 6.6662 6.6112 PRESSURE: 489520 0.745714 -166.74 24.3427 -202.523 -224.279 414.397 -29.8004 436.71 -236.092 GPRESSURE: 489520 -32.9836 -189.041 36.6236 -167.522 -190.11 447.683 -67.6268 368.135 -150.244 PRESSAVG: 489520 -89.168 -38.9832 -18.8089 -81.6136 4.51738 28.7276 -65.0769 53.2841 33.2913 GPRESSAVG: 489520 -88.5033 -44.1543 -17.5957 -83.9072 6.06424 19.9785 -58.9712 64.7891 30.5722 TIMING: 489520 CPU: 1561.58, 0.00312553/step Wall: 1561.58, 0.00312553/step, 0.00909877 hours remaining, 240.734375 MB of memory in use. ENERGY: 489520 4001.0392 20481.5069 14582.0154 234.0547 -202938.5799 2717.5856 107.8787 0.0000 52445.4580 -108369.0414 301.4048 -160814.4994 -107987.9254 299.9450 -153.2086 -124.4458 764561.3317 -17.1198 -17.2889 PRESSURE: 489560 119.878 59.3388 -63.4675 67.9769 -33.4962 -149.523 -41.3253 -112.67 71.9962 GPRESSURE: 489560 238.244 68.0982 -147.132 51.8822 -63.4641 -186.487 119.625 -89.4461 76.2482 PRESSAVG: 489560 -36.0252 -19.5548 93.1539 -25.8106 141.754 14.4564 73.3949 46.2156 23.0896 GPRESSAVG: 489560 -37.744 -35.6517 87.8692 -2.79682 145.074 14.1318 71.9033 53.642 21.2755 TIMING: 489560 CPU: 1561.7, 0.00311503/step Wall: 1561.7, 0.00311503/step, 0.00903357 hours remaining, 240.734375 MB of memory in use. ENERGY: 489560 4042.3482 20620.2299 14491.5306 268.1071 -203119.5826 3042.4163 100.8699 0.0000 52164.6591 -108389.4214 299.7910 -160554.0805 -108021.0706 300.1607 52.7927 83.6759 763536.2845 42.9395 42.8685 PRESSURE: 489600 68.398 -119.497 86.3601 -87.6635 135.08 -137.332 114.644 -175.502 157.493 GPRESSURE: 489600 148.658 -77.7535 61.0623 -127.499 196.528 -175.151 81.0181 -153.14 91.8939 PRESSAVG: 489600 76.1793 -81.8647 20.139 -64.8979 23.2105 -112.825 48.7528 -121.527 -8.16464 GPRESSAVG: 489600 75.2007 -71.6976 25.9765 -82.4931 17.1684 -108.954 42.6837 -132.392 -2.17818 TIMING: 489600 CPU: 1561.83, 0.00315371/step Wall: 1561.83, 0.00315371/step, 0.00911071 hours remaining, 240.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 489600 4108.7044 20668.8345 14507.1741 241.0686 -203278.1239 3316.8815 111.6726 0.0000 52120.9709 -108202.8171 299.5399 -160323.7881 -107841.7816 300.0042 120.3238 145.6933 763523.8481 30.4084 30.0636 PRESSURE: 489640 142.05 -147.628 9.74994 -124.913 -227.516 100.923 82.9288 111.7 -132.02 GPRESSURE: 489640 132.439 -37.9608 -66.2931 -194.302 -188.256 52.4832 71.3919 217.331 -93.5612 PRESSAVG: 489640 18.386 -71.1841 15.3073 -39.8495 53.3968 -45.078 48.9688 -65.4217 17.5579 GPRESSAVG: 489640 15.899 -66.9339 14.9989 -40.864 61.5411 -43.6164 50.0881 -69.3836 11.6461 TIMING: 489640 CPU: 1561.95, 0.00313067/step Wall: 1561.95, 0.00313066/step, 0.00900936 hours remaining, 240.937500 MB of memory in use. ENERGY: 489640 4022.5898 20594.8031 14522.1603 261.1348 -203013.8920 2999.1511 105.3890 0.0000 52228.7318 -108279.9321 300.1592 -160508.6639 -107899.5855 300.1395 -72.4952 -49.7925 765000.2191 29.7802 29.6954 PRESSURE: 489680 253.16 -187.569 -197.112 -197.982 182.784 43.5518 -88.9067 99.1889 -3.51102 GPRESSURE: 489680 261.436 -200.004 -282.826 -143.511 146.081 32.7238 -124.895 51.2921 72.6384 PRESSAVG: 489680 20.1279 -45.3618 -82.4905 -37.0694 -8.83361 -36.1253 16.4463 7.30636 -48.8652 GPRESSAVG: 489680 29.6785 -36.3443 -87.1615 -36.6552 -19.6741 -34.198 19.0438 10.5223 -46.9809 TIMING: 489680 CPU: 1562.08, 0.00315181/step Wall: 1562.08, 0.00315181/step, 0.0090352 hours remaining, 240.937500 MB of memory in use. ENERGY: 489680 3959.0114 20607.6989 14524.7867 246.0648 -202871.3660 3009.1370 103.6191 0.0000 52118.0394 -108303.0087 299.5231 -160421.0480 -107935.1615 299.6365 144.1443 160.0519 764666.3313 -12.5236 -12.3255 PRESSURE: 489720 -405.816 15.8434 -277.713 4.04282 -85.8016 -271.141 -151.828 -253.364 56.3224 GPRESSURE: 489720 -417.514 144.41 -335.356 50.5193 20.0282 -300.27 -206.308 -117.46 70.6054 PRESSAVG: 489720 -24.0693 -28.0512 -206.801 -43.0403 18.6513 11.9892 -82.0583 50.7695 81.9566 GPRESSAVG: 489720 -35.1472 -33.9549 -199.25 -43.2719 33.088 8.82327 -82.5332 61.1417 77.6778 TIMING: 489720 CPU: 1562.21, 0.00316277/step Wall: 1562.21, 0.00316277/step, 0.00903148 hours remaining, 240.937500 MB of memory in use. ENERGY: 489720 3970.8281 20615.2556 14542.6349 259.9286 -203234.7287 3144.7631 103.6995 0.0000 52285.0790 -108312.5399 300.4831 -160597.6189 -107947.4477 299.6135 -145.0983 -108.9600 764564.8252 25.5129 25.2062 PRESSURE: 489760 -157.236 24.4068 -15.8629 22.932 95.7102 146.024 67.6517 105.865 -255.634 GPRESSURE: 489760 -34.6241 -78.2253 -4.56251 -107.982 86.0344 -22.7486 1.96141 225.905 -297.131 PRESSAVG: 489760 -211.233 -65.7452 -88.4034 -63.0902 160.2 -13.8705 12.4328 -27.5561 -132.67 GPRESSAVG: 489760 -203.301 -73.5415 -97.2586 -60.9273 149.978 -13.2919 10.098 -42.5577 -130.18 TIMING: 489760 CPU: 1562.33, 0.00311942/step Wall: 1562.33, 0.00311942/step, 0.00887303 hours remaining, 240.937500 MB of memory in use. ENERGY: 489760 3996.6899 20615.4601 14552.1984 239.2189 -202834.8965 2891.8937 115.6207 0.0000 52098.9998 -108324.8149 299.4137 -160423.8147 -107962.7745 299.7888 -105.7202 -81.9070 765306.4962 -61.2342 -61.1676 PRESSURE: 489800 498.045 1.06126 -134.1 0.289145 402.142 20.7008 -124.956 -33.8335 243.603 GPRESSURE: 489800 506.654 2.69622 -198.343 -17.3342 418.656 141.883 -118.119 -103.143 284.479 PRESSAVG: 489800 -22.5375 23.3283 -76.9709 17.0169 30.6268 15.5461 -29.2138 -32.0658 71.3685 GPRESSAVG: 489800 -31.762 20.0819 -72.7962 19.144 36.6582 14.4714 -20.8622 -22.1355 73.574 TIMING: 489800 CPU: 1562.45, 0.00312063/step Wall: 1562.45, 0.00312063/step, 0.00884179 hours remaining, 240.937500 MB of memory in use. ENERGY: 489800 4047.0627 20681.1822 14459.6784 268.5361 -203466.8714 3371.5283 107.4191 0.0000 52257.4264 -108274.0382 300.3241 -160531.4646 -107923.2652 300.2084 381.2633 403.2631 763851.2012 26.4859 26.1567 PRESSURE: 489840 -373.184 19.3616 192.037 11.2941 417.352 297.442 183.841 242.128 22.1392 GPRESSURE: 489840 -193.892 -62.6403 350.213 -52.1888 368.149 242.689 103.186 170.538 -27.5022 PRESSAVG: 489840 -102.911 -58.7274 -0.671388 -66.9563 84.8481 -3.20933 -5.67868 -65.1331 43.5982 GPRESSAVG: 489840 -86.5576 -50.179 -2.99874 -75.3337 73.2817 3.67863 -15.329 -62.3409 39.6917 TIMING: 489840 CPU: 1562.58, 0.00313121/step Wall: 1562.58, 0.00313121/step, 0.00883697 hours remaining, 240.937500 MB of memory in use. ENERGY: 489840 4014.9969 20789.6146 14468.8384 244.8257 -203227.1228 3107.8114 106.9268 0.0000 52351.9640 -108142.1451 300.8675 -160494.1091 -107785.7472 300.9096 22.1024 48.9182 764440.1310 8.5117 8.8052 PRESSURE: 489880 -206.509 76.2775 156.785 79.3016 -366.286 -319.975 151.627 -366.551 -234.171 GPRESSURE: 489880 -254.023 62.9651 173.236 -4.09367 -337.971 -324.491 117.27 -248.55 -145.181 PRESSAVG: 489880 -42.1159 7.67325 114.738 9.63104 97.2995 39.7574 115.945 -4.03523 -34.3357 GPRESSAVG: 489880 -58.0302 3.12689 126.777 14.0578 104.834 43.5944 112.396 -23.9289 -26.9514 TIMING: 489880 CPU: 1562.71, 0.00312894/step Wall: 1562.71, 0.00312894/step, 0.00879579 hours remaining, 240.937500 MB of memory in use. ENERGY: 489880 3983.3960 20707.3087 14528.2264 254.7647 -202876.1733 2711.2567 116.2705 0.0000 52495.5292 -108079.4211 301.6925 -160574.9503 -107714.2537 300.8576 -268.9885 -245.7253 765154.6112 6.9493 6.6176 PRESSURE: 489920 -5.3218 -35.2135 -10.5911 -6.82233 -26.8581 43.2926 8.94211 13.3624 86.6497 GPRESSURE: 489920 44.2071 -3.4023 -35.9706 52.9644 38.2671 75.8085 -77.7124 13.9127 61.4544 PRESSAVG: 489920 -106.886 -39.1165 1.21564 -22.4041 33.8129 -30.173 -3.21236 -80.818 31.3576 GPRESSAVG: 489920 -102.604 -43.1222 -14.3505 -12.1269 35.5899 -38.0611 7.15082 -66.2836 25.1258 TIMING: 489920 CPU: 1562.83, 0.00312741/step Wall: 1562.83, 0.00312741/step, 0.00875676 hours remaining, 240.937500 MB of memory in use. ENERGY: 489920 3969.4013 20591.7180 14571.3025 267.6100 -203292.3257 3320.6590 119.8340 0.0000 52433.7986 -108018.0024 301.3378 -160451.8010 -107650.3130 301.4026 18.1566 47.9762 765207.0167 -13.9053 -13.9627 PRESSURE: 489960 226.079 -79.9764 -345.294 -115.807 -74.4599 -160.712 -292.884 -157.526 -332.377 GPRESSURE: 489960 136.941 -119.577 -356.776 -254.447 6.16722 -186.515 -103.309 -265.302 -221.664 PRESSAVG: 489960 8.2583 23.527 -27.8537 25.4917 -28.837 38.6975 12.9832 21.1442 20.8734 GPRESSAVG: 489960 7.74972 31.6805 -21.7998 20.5716 -28.8226 37.7565 21.4957 25.531 21.5873 TIMING: 489960 CPU: 1562.95, 0.00311748/step Wall: 1562.95, 0.00311748/step, 0.00869431 hours remaining, 240.937500 MB of memory in use. ENERGY: 489960 3982.9238 20954.9624 14511.5677 269.5015 -203161.4066 3130.0837 108.0495 0.0000 52239.0140 -107965.3041 300.2183 -160204.3181 -107595.9309 300.5880 -60.2529 -26.1851 765601.6472 0.0982 0.1715 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 490000 -330.72 -88.2833 -20.3674 -147.288 218.046 -35.5408 12.2486 -12.3073 -32.3855 GPRESSURE: 490000 -254.812 -56.727 29.0823 -147.331 222.979 -54.1851 -118.296 -16.8486 -46.2639 PRESSAVG: 490000 -0.669174 -121.822 -101.761 -174.498 41.1394 41.29 -43.3943 57.1899 -65.5486 GPRESSAVG: 490000 2.99907 -127.464 -100.415 -175.14 35.6389 44.415 -55.4 55.3716 -62.936 TIMING: 490000 CPU: 1563.11, 0.00380247/step Wall: 1563.11, 0.00380247/step, 0.0105624 hours remaining, 241.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 3982.1912 20898.5693 14580.9992 253.5456 -203096.6268 2986.0064 111.8626 0.0000 52321.9220 -107961.5306 300.6948 -160283.4526 -107594.9096 301.2736 -48.3531 -26.0323 765156.4481 -8.3595 -8.0993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 490040 147.948 -121.077 -60.6116 -182.685 -99.59 -223.404 -71.2267 -109.345 183.535 GPRESSURE: 490040 115.831 -194.854 -105.074 -203.251 -24.864 -141.032 -40.0134 45.1382 212.256 PRESSAVG: 490040 -94.7492 -85.4981 -26.4415 -150.634 26.0398 -42.3415 -22.2162 22.9696 21.9441 GPRESSAVG: 490040 -102.74 -91.6212 -27.2561 -146.215 36.6511 -40.3861 -23.5529 12.0381 19.3431 TIMING: 490040 CPU: 1563.27, 0.00405206/step Wall: 1563.27, 0.00405206/step, 0.0112107 hours remaining, 241.062500 MB of memory in use. ENERGY: 490040 4054.1843 20801.0649 14399.8427 261.9299 -202763.4041 2828.6272 118.4263 0.0000 52311.0609 -107988.2679 300.6324 -160299.3288 -107623.9357 301.2716 77.2975 101.0744 765639.4051 -15.5884 -15.5821 PRESSURE: 490080 -259.513 56.5371 239.305 19.8884 252.905 -257.281 227.602 -113.506 320.963 GPRESSURE: 490080 -83.171 70.3752 233.965 6.03485 193.934 -266.391 176.112 -104.773 291.723 PRESSAVG: 490080 -25.7185 -57.9427 68.1142 -104.123 12.8778 -100.818 57.5481 34.9033 6.3603 GPRESSAVG: 490080 -11.9781 -61.3878 62.4954 -97.0229 2.68347 -99.8867 62.7458 36.2381 4.12004 TIMING: 490080 CPU: 1563.39, 0.00313263/step Wall: 1563.39, 0.00313264/step, 0.00863216 hours remaining, 241.062500 MB of memory in use. ENERGY: 490080 3960.7483 20708.4612 14451.6057 243.4888 -202960.0803 3300.6810 112.7828 0.0000 52186.8525 -107995.4601 299.9186 -160182.3126 -107624.2580 300.1326 104.7853 134.1620 765367.5550 -2.1601 -1.7249 PRESSURE: 490120 -78.4708 26.1467 70.8246 -15.3892 -75.0729 -263.914 156.497 -217.308 105.604 GPRESSURE: 490120 -24.3264 24.9599 115.963 -1.19477 -64.3204 -269.89 149.074 -93.6779 120.214 PRESSAVG: 490120 -67.3048 -17.3897 100.218 -54.3223 13.669 -228.446 125.381 -137.684 47.3389 GPRESSAVG: 490120 -77.5899 -0.727748 102.062 -66.9199 24.7486 -240.538 120.847 -134.039 47.3366 TIMING: 490120 CPU: 1563.52, 0.00312038/step Wall: 1563.52, 0.00312038/step, 0.00856372 hours remaining, 241.062500 MB of memory in use. ENERGY: 490120 4079.7507 20703.9848 14548.3939 240.6489 -202755.0657 3016.3394 114.2014 0.0000 52101.3704 -107950.3762 299.4273 -160051.7466 -107582.8942 300.1504 -15.9799 10.5224 765892.8914 -2.0989 -1.8349 PRESSURE: 490160 -64.2565 22.3497 -33.3098 -22.7144 -105.521 -143.167 32.6337 -129.993 -535.747 GPRESSURE: 490160 -30.913 -39.8225 -45.1862 13.6937 -82.497 -56.6117 21.3902 -89.7949 -515.957 PRESSAVG: 490160 52.3659 -42.7136 -42.638 -83.2869 -30.713 -156.348 36.4491 -124.838 -44.7141 GPRESSAVG: 490160 53.045 -44.2223 -36.6674 -80.2867 -42.6245 -150.268 34.0878 -132.529 -32.9533 TIMING: 490160 CPU: 1563.64, 0.00313752/step Wall: 1563.64, 0.00313751/step, 0.00857587 hours remaining, 241.062500 MB of memory in use. ENERGY: 490160 4077.7850 20833.3539 14526.8096 231.8323 -203229.0962 3068.9089 113.0419 0.0000 52531.0363 -107846.3283 301.8966 -160377.3646 -107478.4630 300.9742 -235.1750 -209.7889 765708.5473 -7.6871 -7.5109 PRESSURE: 490200 128.299 -30.1766 196.16 -63.3754 -102.769 104.725 285.502 50.3258 -152.535 GPRESSURE: 490200 138.241 -123.894 274.559 -40.8178 -52.8661 72.6542 174.841 94.8807 -129.955 PRESSAVG: 490200 -23.4568 -7.09001 -34.5405 -58.0262 30.4121 -35.2038 54.4235 -60.0516 76.1117 GPRESSAVG: 490200 -21.2383 -6.76672 -52.574 -62.051 37.8474 -35.2534 64.6921 -49.9556 66.6784 TIMING: 490200 CPU: 1563.77, 0.00313202/step Wall: 1563.77, 0.00313202/step, 0.00852606 hours remaining, 241.062500 MB of memory in use. ENERGY: 490200 4034.5527 20698.8727 14551.2093 237.4261 -202810.1168 3097.5604 107.1131 0.0000 52320.4105 -107762.9719 300.6861 -160083.3824 -107395.2694 301.3157 -42.3352 -14.8598 765594.1524 27.6890 27.7625 PRESSURE: 490240 -144.974 185.266 -186.032 181.01 27.9109 -1.00918 -134.809 -60.5719 1.45526 GPRESSURE: 490240 -148.198 174.622 -107.568 252.523 65.5957 0.0862164 -26.309 -101.894 46.0895 PRESSAVG: 490240 -93.5003 101.504 -80.3879 90.1545 45.5266 -8.39406 -9.54249 -68.4355 -15.2112 GPRESSAVG: 490240 -94.0358 97.4491 -66.6907 88.6034 46.3643 -4.67478 -12.42 -65.6997 -15.2117 TIMING: 490240 CPU: 1563.9, 0.00312867/step Wall: 1563.9, 0.00312867/step, 0.00848216 hours remaining, 241.062500 MB of memory in use. ENERGY: 490240 3960.5175 20799.4122 14624.1595 253.2825 -202530.4844 2893.7423 115.3397 0.0000 52152.1742 -107731.8565 299.7193 -159884.0307 -107359.8421 300.6898 -38.5359 -12.1710 765515.4370 -21.0616 -20.9610 PRESSURE: 490280 31.4818 -163.558 104.952 -152.089 -37.0611 -14.3539 131.029 -18.7958 -122.095 GPRESSURE: 490280 79.3886 -143.017 170.74 -68.599 65.9749 65.5766 -49.1861 -51.7733 -174.145 PRESSAVG: 490280 -23.8099 -85.9747 -81.2561 -89.9241 128.363 20.8378 -40.2284 -19.6798 26.2624 GPRESSAVG: 490280 -20.8426 -84.1225 -88.5549 -88.1153 128.742 14.5409 -39.3517 -23.1844 21.6758 TIMING: 490280 CPU: 1564.02, 0.0031422/step Wall: 1564.02, 0.0031422/step, 0.00848394 hours remaining, 241.062500 MB of memory in use. ENERGY: 490280 4029.2718 20674.0375 14473.6209 252.2394 -203155.8942 3268.8102 112.5439 0.0000 52543.5388 -107801.8317 301.9684 -160345.3706 -107436.7148 301.1363 -42.5582 -9.5938 764887.8357 43.6050 43.1918 PRESSURE: 490320 95.7778 38.4585 -277.28 64.3788 150.01 78.8886 -271.681 136.954 -44.301 GPRESSURE: 490320 60.7275 76.5002 -226.596 158.299 210.917 114.323 -139.011 77.7754 -1.72292 PRESSAVG: 490320 46.0786 -23.6737 -26.1203 -2.11969 28.5374 -37.8073 -5.62646 -5.1299 -9.42801 GPRESSAVG: 490320 37.1992 -16.0543 -17.8705 0.0887022 32.6965 -26.9402 -8.52209 -6.57437 -4.04845 TIMING: 490320 CPU: 1564.15, 0.00312321/step Wall: 1564.15, 0.00312321/step, 0.00839796 hours remaining, 241.062500 MB of memory in use. ENERGY: 490320 3920.3112 20788.8774 14558.0038 248.9988 -202857.1719 3128.4965 103.6372 0.0000 52392.3617 -107716.4852 301.0996 -160108.8470 -107353.4639 301.2970 67.1621 89.9738 764788.1573 21.7293 21.9491 PRESSURE: 490360 -407.678 15.9377 132.323 40.9115 -130.715 -138.243 100.557 -25.1344 -280.724 GPRESSURE: 490360 -430.446 51.8987 136.044 -4.00476 3.01048 -73.6878 176.332 -51.3828 -297.217 PRESSAVG: 490360 -134.761 4.58246 9.42967 39.2486 184.35 -168.817 -12.3833 -81.6003 -32.7963 GPRESSAVG: 490360 -129.83 -3.15262 10.3948 38.4346 178.933 -179.807 -19.7784 -69.9741 -32.1339 TIMING: 490360 CPU: 1564.27, 0.00313939/step Wall: 1564.27, 0.00313939/step, 0.00840658 hours remaining, 241.062500 MB of memory in use. ENERGY: 490360 4031.3662 20672.7774 14565.1019 250.0211 -202631.8853 2870.5765 112.1559 0.0000 52459.0192 -107670.8672 301.4827 -160129.8863 -107303.6192 301.4218 -273.0390 -241.5508 765563.1829 5.5977 5.6563 PRESSURE: 490400 -27.0318 30.032 -148.587 28.2811 -115.229 -64.3204 -184.385 16.7178 385.164 GPRESSURE: 490400 -43.6689 41.3431 -222.116 -87.8968 -58.607 -116.635 -171.826 -3.25743 406.152 PRESSAVG: 490400 -98.4091 -53.6797 97.3238 -45.8265 96.9104 -124.297 55.4013 -21.108 -36.0251 GPRESSAVG: 490400 -98.0169 -47.3683 92.038 -48.2719 97.2239 -112.53 62.0917 -35.6349 -36.0839 TIMING: 490400 CPU: 1564.4, 0.00312666/step Wall: 1564.4, 0.00312666/step, 0.00833777 hours remaining, 241.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490400 3994.3548 20789.2438 14498.3763 256.8452 -202540.3601 2913.4520 115.0568 0.0000 52376.4517 -107596.5795 301.0082 -159973.0312 -107241.8449 301.9126 80.9679 101.2919 766066.9455 -12.5079 -12.2923 PRESSURE: 490440 223.112 -157.715 -84.7627 -204.769 44.9301 -163.821 -104.398 -133.034 -217.997 GPRESSURE: 490440 226.529 -183.084 -20.8085 -259.342 18.0075 -150.364 -152.382 -154.641 -84.3545 PRESSAVG: 490440 -7.43261 -95.3527 10.8557 -119.736 26.8269 -99.3923 -25.371 -42.1215 -28.4054 GPRESSAVG: 490440 -7.15633 -92.2236 4.29998 -128.85 23.3899 -110.637 -23.5853 -33.4202 -25.3841 TIMING: 490440 CPU: 1564.52, 0.00314622/step Wall: 1564.52, 0.00314621/step, 0.00835495 hours remaining, 241.062500 MB of memory in use. ENERGY: 490440 4058.5117 20669.5761 14508.6909 253.8928 -202871.3299 3119.9659 116.8477 0.0000 52441.2221 -107702.6226 301.3804 -160143.8447 -107338.2463 301.3710 16.6817 53.3939 765559.0089 -3.0037 -3.0502 PRESSURE: 490480 187.808 121.169 115.628 62.4996 166.112 -143.712 124.147 -189.635 -57.8367 GPRESSURE: 490480 269.817 87.4491 85.2689 104.108 151.466 -131.901 0.0767464 -234.593 -59.6171 PRESSAVG: 490480 -84.8246 28.1278 78.439 -28.4745 144.574 -27.5234 81.5515 -40.524 26.7127 GPRESSAVG: 490480 -83.7909 22.5728 93.3428 -16.9548 147.267 -16.6447 70.639 -46.1492 23.2254 TIMING: 490480 CPU: 1564.65, 0.00310162/step Wall: 1564.65, 0.00310162/step, 0.00820206 hours remaining, 241.062500 MB of memory in use. ENERGY: 490480 4111.3865 20645.7353 14618.5135 242.9239 -202597.4032 3024.4154 116.0061 0.0000 52201.7284 -107636.6941 300.0041 -159838.4224 -107275.3975 300.7956 98.6946 120.5553 765331.3397 28.8208 28.9006 PRESSURE: 490520 -44.2611 -37.5578 94.3583 -112.477 364.704 -61.8523 71.8728 -153.974 -198.946 GPRESSURE: 490520 30.1087 28.3683 53.2285 -50.297 322.53 2.39338 78.5052 -75.8066 -144.106 PRESSAVG: 490520 -50.8531 83.0199 67.7767 15.3216 103.385 -42.3859 63.6203 -125.2 29.083 GPRESSAVG: 490520 -46.2577 87.9935 66.4928 12.2544 96.9291 -53.0502 75.7715 -118.24 31.8508 TIMING: 490520 CPU: 1564.77, 0.00309112/step Wall: 1564.77, 0.00309112/step, 0.00813995 hours remaining, 241.062500 MB of memory in use. ENERGY: 490520 4009.5553 20575.1233 14634.0977 242.6643 -202755.0034 2986.7164 116.3063 0.0000 52450.3716 -107740.1684 301.4330 -160190.5400 -107361.0017 300.7544 40.4988 69.5107 764252.8118 27.2051 27.5074 PRESSURE: 490560 -45.574 0.0652534 44.6425 -84.5966 206.694 106.517 15.4688 -0.187652 327.094 GPRESSURE: 490560 66.3835 -53.7434 87.2439 -16.2782 156.579 171.804 -46.1319 -3.61811 328.527 PRESSAVG: 490560 41.5353 75.0454 144.102 -4.867 172.965 133.713 108.376 45.5991 -10.3721 GPRESSAVG: 490560 38.8018 60.9448 142.342 4.57051 178.867 134.005 109.767 37.2153 -12.7314 TIMING: 490560 CPU: 1564.89, 0.00308985/step Wall: 1564.89, 0.00308985/step, 0.00810226 hours remaining, 241.062500 MB of memory in use. ENERGY: 490560 3981.8956 20571.3933 14581.8695 272.0322 -202728.5240 3007.9901 111.9794 0.0000 52415.9678 -107785.3959 301.2353 -160201.3637 -107420.5087 301.9446 162.7380 183.8297 765310.7498 68.0429 68.3125 PRESSURE: 490600 199.484 132.016 120.999 61.4797 -69.9274 -59.0098 107.285 -76.3731 251.025 GPRESSURE: 490600 186.635 61.0558 147.895 26.856 23.1659 -46.3428 18.7471 -198.078 260.462 PRESSAVG: 490600 -108.887 134.638 104.57 63.0262 -75.9687 36.5799 83.7782 -44.0984 -16.6724 GPRESSAVG: 490600 -111.102 134.959 94.2085 55.8366 -71.4904 38.4864 87.7936 -35.8124 -20.3615 TIMING: 490600 CPU: 1565.02, 0.00308718/step Wall: 1565.02, 0.00308718/step, 0.00806097 hours remaining, 241.062500 MB of memory in use. ENERGY: 490600 4038.4828 20512.1941 14476.3380 239.2836 -203069.9095 3371.6317 115.8907 0.0000 52551.3409 -107764.7478 302.0133 -160316.0886 -107395.5335 300.9992 126.8605 156.7541 766852.3486 -67.1760 -67.6513 PRESSURE: 490640 -155.589 67.085 -66.1925 -16.1423 -70.7264 104.999 -31.8501 155.331 392.156 GPRESSURE: 490640 -88.3401 159.998 -51.1819 27.2393 -52.7287 60.3402 91.3638 -2.99187 380.923 PRESSAVG: 490640 -27.724 49.9627 63.8351 -27.4365 30.4381 65.5497 70.1061 95.513 42.1249 GPRESSAVG: 490640 -29.3198 65.5453 69.3238 -26.4031 28.7853 66.2664 56.4316 87.8472 45.1536 TIMING: 490640 CPU: 1565.14, 0.00316429/step Wall: 1565.14, 0.00316429/step, 0.00822714 hours remaining, 241.062500 MB of memory in use. ENERGY: 490640 3998.3264 20507.4925 14546.1008 246.7813 -202609.7106 2976.3026 118.9387 0.0000 52404.3421 -107811.4261 301.1685 -160215.7683 -107450.5126 301.2865 55.2802 79.9514 766892.3356 14.9463 14.8730 PRESSURE: 490680 -61.3954 -155.072 -252.429 -238.27 260.886 -134.255 -170.884 -79.2882 139.813 GPRESSURE: 490680 -99.7504 -115.072 -256.808 -186.763 324.446 -124.6 7.11291 55.8344 202.298 PRESSAVG: 490680 -78.8927 43.2191 -11.3832 -44.1539 119.646 63.8194 57.9118 118.081 -13.2168 GPRESSAVG: 490680 -70.2895 33.9174 -10.2349 -55.4806 113.78 63.5599 73.2654 119.588 -17.1797 TIMING: 490680 CPU: 1565.27, 0.0031248/step Wall: 1565.27, 0.00312479/step, 0.00808975 hours remaining, 241.062500 MB of memory in use. ENERGY: 490680 3998.0969 20634.3845 14489.4449 241.1794 -202840.7439 3264.9885 110.6596 0.0000 52180.6899 -107921.3001 299.8831 -160101.9900 -107548.6400 300.3276 113.1013 142.3312 766771.6822 9.1789 8.7704 PRESSURE: 490720 79.2563 -9.11515 -184.43 -19.3515 305.445 161.37 -203.947 208.458 328.76 GPRESSURE: 490720 155.319 -148.096 -60.4262 -86.1099 233.211 246.417 -203.511 28.1557 413.469 PRESSAVG: 490720 -116.118 -93.2391 -99.5129 -136.846 116.998 -120.078 -57.1803 -62.5633 -27.7168 GPRESSAVG: 490720 -125.174 -98.8073 -105.981 -127.746 118.817 -124.81 -52.0856 -62.9124 -20.8675 TIMING: 490720 CPU: 1565.39, 0.00312659/step Wall: 1565.39, 0.00312659/step, 0.00805967 hours remaining, 241.062500 MB of memory in use. ENERGY: 490720 3968.2935 20577.0326 14578.2798 225.5475 -203115.5459 3282.8436 112.2128 0.0000 52410.8317 -107960.5045 301.2058 -160371.3362 -107598.4408 300.5318 237.8202 267.3331 767375.6352 -8.9458 -9.0749 PRESSURE: 490760 10.7413 168.318 140.245 178.8 187.63 242.214 67.3246 210.79 -199.139 GPRESSURE: 490760 51.2359 173.846 62.1158 177.946 224.137 331.629 11.1095 190.413 -191.703 PRESSAVG: 490760 -62.3944 -33.5949 -19.2384 -28.5531 192.357 4.50066 -75.7176 6.14234 -19.8498 GPRESSAVG: 490760 -65.1331 -27.6285 -16.0069 -32.1728 200.277 9.8114 -92.8952 15.6745 -25.8331 TIMING: 490760 CPU: 1565.52, 0.00310956/step Wall: 1565.52, 0.00310955/step, 0.00798119 hours remaining, 241.062500 MB of memory in use. ENERGY: 490760 4030.2176 20654.2274 14516.5481 244.4517 -203326.3455 3500.8977 115.4720 0.0000 52283.7878 -107980.7430 300.4756 -160264.5309 -107625.0364 300.4185 -0.2559 27.8898 767548.2713 36.7044 36.4371 PRESSURE: 490800 12.9111 -56.7426 -73.1276 -41.1442 145.078 -192.704 -124.516 -259.392 -203.509 GPRESSURE: 490800 72.7007 18.4328 -97.5019 -55.4423 130.38 -311.904 -21.561 -112.026 -166.54 PRESSAVG: 490800 -86.8898 -5.75925 77.1509 3.94552 17.4094 55.1232 14.6579 -6.70129 3.48845 GPRESSAVG: 490800 -82.2675 2.47954 80.9703 8.12009 10.1288 58.6455 18.0477 -14.1714 5.75087 TIMING: 490800 CPU: 1565.64, 0.00310904/step Wall: 1565.64, 0.00310904/step, 0.00794532 hours remaining, 241.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490800 4103.2896 20429.4552 14564.2029 245.7659 -202864.9663 3062.3723 116.2269 0.0000 52398.7771 -107944.8763 301.1365 -160343.6534 -107576.0133 301.0192 -15.1732 12.1800 766442.3697 -21.9973 -22.1293 PRESSURE: 490840 -58.834 -162.206 152.653 -130.924 -171.849 -18.1121 192.702 -48.0404 218.536 GPRESSURE: 490840 10.4859 -229.657 67.3358 -141.805 -113.961 -93.191 192.797 -65.5441 177.543 PRESSAVG: 490840 -27.1079 -82.8333 133.167 -56.5574 -6.21039 -4.33756 116.643 -41.4779 -11.6237 GPRESSAVG: 490840 -21.4665 -92.0996 135.706 -63.8843 -2.14319 -14.9276 113.591 -45.2029 -22.5611 TIMING: 490840 CPU: 1565.77, 0.00313648/step Wall: 1565.77, 0.00313648/step, 0.0079806 hours remaining, 241.062500 MB of memory in use. ENERGY: 490840 4049.3769 20486.8326 14629.6299 256.7373 -202990.0699 3168.3743 114.7499 0.0000 52284.3577 -108000.0114 300.4789 -160284.3692 -107652.1843 300.5881 -4.0490 24.6892 766278.9063 -14.9806 -15.3903 PRESSURE: 490880 95.3087 -307.772 -222.956 -271.816 270.941 42.9678 -135.104 35.2595 -140.632 GPRESSURE: 490880 68.8009 -253.999 -176.677 -139.831 224.202 -28.7526 -138.561 149.376 15.3229 PRESSAVG: 490880 -42.4453 -106.35 -136.937 -69.1255 76.2156 -47.6611 -68.9038 -69.4518 69.9812 GPRESSAVG: 490880 -46.7801 -104.014 -140.831 -59.5766 69.7707 -41.0616 -65.0997 -52.4224 83.2981 TIMING: 490880 CPU: 1565.89, 0.00314972/step Wall: 1565.89, 0.00314972/step, 0.00797928 hours remaining, 241.062500 MB of memory in use. ENERGY: 490880 3956.0196 20663.1760 14497.7605 250.9944 -203351.8393 3465.4064 112.0255 0.0000 52459.3984 -107947.0585 301.4849 -160406.4569 -107584.9562 301.4413 75.2061 102.7753 765087.4944 34.5838 35.4296 PRESSURE: 490920 -436.836 56.183 -165.674 65.335 -76.689 105.95 -89.1477 105.617 200.938 GPRESSURE: 490920 -303.98 -23.3836 -154.381 -19.6844 1.30664 50.087 -22.6039 171.603 63.3906 PRESSAVG: 490920 -133.202 -148.13 -161.63 -124.527 192.419 69.2566 -74.553 67.1831 -95.6445 GPRESSAVG: 490920 -125.716 -149.537 -157.962 -121.025 191.835 76.0668 -78.4022 51.7487 -102.618 TIMING: 490920 CPU: 1566.02, 0.0031533/step Wall: 1566.02, 0.0031533/step, 0.00795333 hours remaining, 241.062500 MB of memory in use. ENERGY: 490920 3906.5815 20665.8845 14556.7621 234.3362 -202708.8651 3110.7856 112.9655 0.0000 52086.0252 -108035.5243 299.3391 -160121.5496 -107669.4082 301.3895 -104.1957 -79.7610 767703.4527 -12.1427 -12.1662 PRESSURE: 490960 -330.136 -200.239 -125.174 -214.927 -179.867 -64.2338 -106.785 -32.0112 -172.199 GPRESSURE: 490960 -173.128 -167.881 -82.3287 -35.117 -244.489 27.775 -24.2911 -109.696 -183.349 PRESSAVG: 490960 -155.755 -7.33519 -30.5377 -14.8522 -25.7002 -31.6865 9.74599 -16.1948 9.64173 GPRESSAVG: 490960 -159.3 -6.44679 -32.2785 -8.37712 -19.4037 -41.2492 10.1829 -6.68827 7.53723 TIMING: 490960 CPU: 1566.14, 0.00309325/step Wall: 1566.14, 0.00309325/step, 0.00776749 hours remaining, 241.062500 MB of memory in use. ENERGY: 490960 4003.1130 20649.1883 14540.0389 253.3177 -202962.9976 2966.7037 111.8662 0.0000 52378.3383 -108060.4316 301.0190 -160438.7699 -107696.0284 299.6871 -227.4007 -200.3218 767211.2558 -57.2712 -57.0556 PRESSURE: 491000 -118.34 262.421 53.2076 171.622 -129.49 109.563 91.8906 117.417 74.8421 GPRESSURE: 491000 -88.023 194.904 120.32 146.316 -82.2943 113.777 -135.361 137.643 82.9679 PRESSAVG: 491000 -129.178 -25.2787 -12.1051 -67.1064 130.995 -57.9616 10.8213 -39.1168 -4.29882 GPRESSAVG: 491000 -130.81 -21.554 -12.12 -78.96 130.569 -52.4117 10.3998 -39.6069 -2.99658 TIMING: 491000 CPU: 1566.27, 0.00318722/step Wall: 1566.27, 0.00318722/step, 0.00796804 hours remaining, 241.062500 MB of memory in use. ENERGY: 491000 4028.8080 20519.6293 14541.0046 251.6159 -202613.3413 2873.4738 125.7335 0.0000 52164.0530 -108109.0232 299.7875 -160273.0763 -107739.9371 300.6500 -57.6627 -29.1165 767017.9800 -0.8273 -1.0793 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 -87.8269 18.8794 -70.9665 -113.326 242.801 -26.7244 -15.3148 -0.642138 663.777 GPRESSURE: 491040 -118.997 26.7247 -96.5477 -180.319 330.763 42.7972 -127.771 -50.2715 677.978 PRESSAVG: 491040 -40.9089 43.0263 -117.429 -75.7056 68.0497 28.8168 -70.1233 50.5084 -40.5251 GPRESSAVG: 491040 -43.6004 40.8458 -122.812 -77.7604 66.2513 27.7017 -73.8192 44.0649 -35.4682 TIMING: 491040 CPU: 1566.49, 0.00553891/step Wall: 1566.49, 0.00553891/step, 0.0137857 hours remaining, 241.062500 MB of memory in use. ENERGY: 491040 3934.4668 20485.3843 14531.5012 262.3623 -203025.1075 3231.1791 120.8866 0.0000 52183.0191 -108276.3082 299.8965 -160459.3273 -107908.9102 300.0265 272.9170 296.5813 765498.5497 -4.4615 -4.2724 PRESSURE: 491080 -189.695 -141.599 80.8834 -274.161 -100.6 -53.4924 123.727 -52.6985 -103.392 GPRESSURE: 491080 -106.722 -238.884 81.6772 -132.035 -101.817 -59.6285 247.407 -125.451 -80.3414 PRESSAVG: 491080 -35.2621 -71.4008 -107.421 -209.834 85.8116 -1.09517 -65.3138 22.9017 72.0775 GPRESSAVG: 491080 -32.379 -68.879 -103.38 -210.27 83.8414 -4.69015 -52.7612 19.4112 70.6695 TIMING: 491080 CPU: 1566.62, 0.00310969/step Wall: 1566.62, 0.00310969/step, 0.00770512 hours remaining, 241.062500 MB of memory in use. ENERGY: 491080 3955.1012 20518.6976 14518.8838 233.7675 -202754.1594 2975.4489 109.1243 0.0000 52120.4307 -108322.7055 299.5368 -160443.1362 -107959.8614 299.6538 -131.2289 -96.2935 766060.9148 40.8757 40.7106 PRESSURE: 491120 -580.376 -162.771 -45.5641 -241.595 -87.751 -23.6251 8.21099 36.495 -183.116 GPRESSURE: 491120 -527.621 -127.209 -33.2803 -188.85 -75.8469 -76.8106 -97.1461 44.0356 -170.626 PRESSAVG: 491120 -100.318 24.3663 -114.785 -78.9256 116.064 -82.55 -62.7692 -64.3955 -17.8153 GPRESSAVG: 491120 -100.43 17.2648 -114.126 -78.8686 115.407 -75.2572 -72.6451 -54.4399 -16.8774 TIMING: 491120 CPU: 1566.74, 0.00313569/step Wall: 1566.74, 0.00313569/step, 0.00773471 hours remaining, 241.062500 MB of memory in use. ENERGY: 491120 3967.0481 20633.5498 14522.7940 243.3985 -202565.1977 2704.4042 113.5911 0.0000 51911.8638 -108468.5483 298.3382 -160380.4121 -108112.2636 299.0510 -283.7477 -258.0313 766075.1163 -0.6898 -0.6337 PRESSURE: 491160 -163.199 53.8473 -90.5126 61.0491 -181.078 199.412 -77.3281 293.289 -330.548 GPRESSURE: 491160 -140.286 44.1486 -8.07597 124.807 -143.542 219.025 -206.769 308.841 -304.974 PRESSAVG: 491160 -74.3207 -22.1077 -161.214 -57.2246 54.838 -66.1389 -140.818 17.1869 27.7134 GPRESSAVG: 491160 -78.1329 -19.2807 -157.801 -46.3012 54.8108 -65.6246 -143.752 2.64383 30.2001 TIMING: 491160 CPU: 1566.87, 0.00312498/step Wall: 1566.87, 0.00312498/step, 0.00767357 hours remaining, 241.062500 MB of memory in use. ENERGY: 491160 4029.5567 20378.3339 14474.3289 257.2011 -202929.6522 2898.8267 112.5017 0.0000 52353.4139 -108425.4894 300.8758 -160778.9033 -108060.4827 300.0115 -224.9419 -196.2674 765350.9471 2.7436 2.2926 PRESSURE: 491200 69.6206 -73.286 -0.44015 -83.7627 121.567 -129.683 67.2205 -18.0909 371.678 GPRESSURE: 491200 74.0317 -97.0937 -17.6709 -118.971 196.314 -177.152 188.692 -109.874 365.81 PRESSAVG: 491200 84.31 -65.5086 -122.779 -61.2272 -50.1569 -57.6047 -76.2174 56.19 1.14132 GPRESSAVG: 491200 85.4376 -64.0998 -122.607 -73.412 -49.3763 -56.5354 -75.5986 73.0474 0.240391 TIMING: 491200 CPU: 1566.99, 0.00313764/step Wall: 1566.99, 0.00313765/step, 0.00766981 hours remaining, 241.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 491200 3971.7633 20461.6715 14474.8258 241.5076 -202996.9728 3005.2722 115.7632 0.0000 52345.4478 -108380.7214 300.8300 -160726.1692 -108017.3121 299.9780 187.6216 212.0518 763895.2572 11.7648 12.1006 PRESSURE: 491240 252.525 56.4019 -192.555 37.7795 463.984 -208.718 -80.5484 -186.682 48.4565 GPRESSURE: 491240 257.8 2.00178 -128.909 115.283 457.316 -188.891 -18.1869 -198.822 138.93 PRESSAVG: 491240 -49.0926 15.3874 -71.1407 -2.06659 148.354 -149.449 12.4127 -87.6651 -71.1012 GPRESSAVG: 491240 -53.8515 15.9447 -75.3609 8.70381 150.401 -162.285 21.5408 -89.4559 -69.5692 TIMING: 491240 CPU: 1567.12, 0.00311767/step Wall: 1567.12, 0.00311766/step, 0.00758632 hours remaining, 241.062500 MB of memory in use. ENERGY: 491240 4032.0790 20470.7268 14522.7005 237.9256 -203090.0020 3273.5084 112.7952 0.0000 52055.7074 -108384.5590 299.1649 -160440.2665 -108025.6754 300.3027 254.9885 284.6822 763042.8370 9.3868 8.9935 PRESSURE: 491280 379.065 266.907 -32.1125 252.03 316.691 24.6623 95.9664 -4.85578 147.853 GPRESSURE: 491280 438.456 274.113 -48.1361 212.327 293.196 -47.3963 10.9869 5.24533 208.593 PRESSAVG: 491280 -25.2966 74.7519 -86.3337 57.7529 15.2981 -45.0158 40.0693 -48.8047 24.6085 GPRESSAVG: 491280 -24.6746 69.8599 -76.3221 57.8341 18.584 -42.9103 26.3364 -51.121 22.1122 TIMING: 491280 CPU: 1567.24, 0.00309291/step Wall: 1567.24, 0.00309292/step, 0.00749174 hours remaining, 241.062500 MB of memory in use. ENERGY: 491280 3914.8039 20533.0119 14489.6975 238.0848 -202879.2029 3025.1696 111.1162 0.0000 52075.7915 -108491.5274 299.2803 -160567.3189 -108129.5646 299.3290 281.2033 313.4151 763493.2670 4.8700 5.3405 PRESSURE: 491320 -262.632 -176.615 -96.3885 -187.041 -201.461 0.910464 -47.8104 -45.0672 37.9291 GPRESSURE: 491320 -295.241 -114.775 -105.786 -127.244 -184.736 -75.2297 0.788429 -67.8447 123.208 PRESSAVG: 491320 -45.0165 24.3558 -100.017 14.9822 -24.9964 -30.0562 -11.9173 -60.1142 -29.4957 GPRESSAVG: 491320 -40.1732 21.0016 -102.279 17.9208 -29.1376 -21.7705 -8.55246 -66.3891 -30.9806 TIMING: 491320 CPU: 1567.37, 0.00313987/step Wall: 1567.37, 0.00313987/step, 0.00757057 hours remaining, 241.062500 MB of memory in use. ENERGY: 491320 3972.9625 20536.3890 14510.5050 262.2601 -202829.6908 2807.9191 117.2010 0.0000 52242.5797 -108379.8744 300.2388 -160622.4541 -108006.2948 299.8251 -142.0546 -118.9226 765402.7406 -33.1696 -33.4305 PRESSURE: 491360 -181.485 24.1059 38.1018 -23.0476 -394.839 304.378 38.7899 158.134 -146.964 GPRESSURE: 491360 -183.454 36.676 22.751 -56.6704 -329.589 278.673 -62.8453 113.417 -112.315 PRESSAVG: 491360 -68.3083 -78.8553 -9.48088 -105.329 75.9342 148.988 13.0895 42.8372 91.7628 GPRESSAVG: 491360 -70.5954 -70.0427 -7.66317 -120.393 79.5462 144.177 11.8233 56.8136 91.9919 TIMING: 491360 CPU: 1567.49, 0.00308943/step Wall: 1567.49, 0.00308943/step, 0.00741463 hours remaining, 241.062500 MB of memory in use. ENERGY: 491360 3949.0615 20534.6897 14489.2178 233.1494 -203000.0521 3171.5926 120.6678 0.0000 52100.0028 -108401.6706 299.4194 -160501.6733 -108042.2031 299.4663 -241.0961 -208.4528 765382.8636 33.1296 33.6476 PRESSURE: 491400 -579.509 32.4064 -204.294 -68.711 -367.661 128.857 -203.853 -74.6489 -395.079 GPRESSURE: 491400 -596.278 81.8898 -282.696 -37.3138 -242.558 156.545 -97.3586 -136.429 -427.914 PRESSAVG: 491400 62.6434 71.726 57.4914 -8.74929 21.2122 151.016 52.6567 -21.4877 -30.5832 GPRESSAVG: 491400 68.0477 67.7413 50.447 6.03421 19.4318 153.609 60.2596 -40.7322 -33.5343 TIMING: 491400 CPU: 1567.61, 0.00311033/step Wall: 1567.61, 0.00311033/step, 0.00743024 hours remaining, 241.062500 MB of memory in use. ENERGY: 491400 4033.9098 20581.3461 14479.8763 251.4090 -202512.1345 2608.8855 117.8948 0.0000 51996.6545 -108442.1585 298.8255 -160438.8130 -108086.6623 299.8152 -447.4163 -422.2499 766037.3177 17.7575 17.9817 PRESSURE: 491440 -275.057 -244.646 -205.901 -361.148 30.3313 -14.8935 -267.975 -152.978 -19.3048 GPRESSURE: 491440 -286.17 -206.283 -208.727 -363.206 27.153 36.0651 -206.819 -211.861 78.6809 PRESSAVG: 491440 -26.5501 -6.62589 -3.14563 -122.823 49.5787 148.538 -24.9313 -24.8219 -41.1159 GPRESSAVG: 491440 -33.2156 2.39036 -5.83689 -128.187 51.279 151.237 -31.9463 -17.3195 -35.6692 TIMING: 491440 CPU: 1567.74, 0.00310144/step Wall: 1567.74, 0.00310144/step, 0.00737454 hours remaining, 241.062500 MB of memory in use. ENERGY: 491440 4079.7970 20538.6512 14503.7227 232.1598 -202772.4027 2907.0714 112.1063 0.0000 51951.5121 -108447.3821 298.5661 -160398.8943 -108090.0570 299.0611 -88.0101 -60.1119 766185.0372 -6.0291 -5.8686 PRESSURE: 491480 138.531 95.9531 115.229 -24.2639 167.352 -89.1555 29.3131 -117.313 -224.807 GPRESSURE: 491480 138.839 72.1543 88.5013 -53.9301 165.144 -72.2476 -38.0101 -36.6144 -161.746 PRESSAVG: 491480 -47.1092 21.8782 -71.4937 -108.991 93.1576 68.6199 -157.961 2.33348 -29.2357 GPRESSAVG: 491480 -43.989 17.117 -74.094 -105.187 83.6072 68.1347 -156.467 9.11602 -23.6099 TIMING: 491480 CPU: 1567.86, 0.00310407/step Wall: 1567.86, 0.00310406/step, 0.00734629 hours remaining, 241.062500 MB of memory in use. ENERGY: 491480 4029.2502 20640.4134 14534.6635 241.0012 -203175.6522 2991.2110 120.5243 0.0000 52239.0053 -108379.5834 300.2183 -160618.5887 -108022.6900 299.9393 27.0251 47.4125 763879.0611 5.6042 5.3361 PRESSURE: 491520 153.035 162.545 -84.4485 95.8134 -212.03 -71.6731 -128.396 -111.823 -73.7283 GPRESSURE: 491520 127.873 203.425 -88.1382 161.35 -58.2803 -73.3561 -191.889 17.285 -115.223 PRESSAVG: 491520 18.9652 114.564 -2.24539 25.9295 47.9473 -43.5341 -59.3665 -77.9962 13.8846 GPRESSAVG: 491520 20.4838 108.225 9.5261 27.9087 57.9076 -40.0663 -55.0187 -87.2916 4.0466 TIMING: 491520 CPU: 1567.99, 0.00316808/step Wall: 1567.99, 0.00316808/step, 0.00746259 hours remaining, 241.062500 MB of memory in use. ENERGY: 491520 3996.5051 20567.7899 14454.9759 244.4974 -202665.1261 2797.3702 128.7541 0.0000 52056.0979 -108419.1356 299.1671 -160475.2335 -108060.6126 299.8196 -44.2412 -15.2103 764469.5795 26.9324 27.4793 PRESSURE: 491560 537.221 59.9389 72.6074 8.57871 -153.251 -214.942 1.76271 -245.533 -439.552 GPRESSURE: 491560 556.022 3.88513 47.3776 35.1674 -145.874 -201.192 -39.1439 -286.353 -377.4 PRESSAVG: 491560 -31.9218 48.792 -32.8495 -11.562 -123.187 84.1166 -78.3624 42.7329 15.3564 GPRESSAVG: 491560 -31.6624 48.1436 -29.0473 -13.4838 -132.019 85.4964 -81.9057 40.5003 23.5066 TIMING: 491560 CPU: 1568.12, 0.00313986/step Wall: 1568.12, 0.00313986/step, 0.00736123 hours remaining, 241.062500 MB of memory in use. ENERGY: 491560 4033.6677 20569.7794 14473.2851 260.2428 -202707.3145 2671.1155 117.5718 0.0000 52278.9807 -108302.6715 300.4480 -160581.6522 -107950.3391 299.8490 -18.5272 10.9159 764731.5774 -46.5842 -46.7249 PRESSURE: 491600 -22.3812 -90.2409 -3.32605 -95.4978 260.7 244.112 -101.592 220.259 10.7245 GPRESSURE: 491600 23.802 -1.13004 -13.0286 -106.135 227.217 166.305 -80.2025 172.45 69.6012 PRESSAVG: 491600 117.328 10.4126 69.3386 -14.6936 -124.004 -113.293 -28.8366 -135.462 -33.7034 GPRESSAVG: 491600 118.864 25.1244 59.0612 -27.7383 -116.484 -125.981 -28.7727 -126.746 -43.8866 TIMING: 491600 CPU: 1568.24, 0.00312043/step Wall: 1568.24, 0.00312043/step, 0.007281 hours remaining, 241.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 491600 3897.1920 20697.6644 14457.6668 260.7917 -202981.0706 3100.4465 114.6482 0.0000 52139.4328 -108313.2282 299.6460 -160452.6610 -107956.8452 300.5047 83.0144 106.8734 764727.3165 -13.4596 -13.8357 PRESSURE: 491640 -136.707 103.952 129.269 61.9974 -69.8947 164.477 103.57 171.753 271.443 GPRESSURE: 491640 -153.872 61.5524 130.195 61.3977 19.1193 106.788 172.74 199.116 263.758 PRESSAVG: 491640 -40.9119 75.2987 -47.0218 52.7358 -25.3695 107.161 -99.2639 106.516 -4.93828 GPRESSAVG: 491640 -44.6064 69.1421 -48.8316 56.7045 -26.9307 111.68 -93.5988 87.925 1.03382 TIMING: 491640 CPU: 1568.37, 0.00312291/step Wall: 1568.37, 0.00312291/step, 0.00725209 hours remaining, 241.062500 MB of memory in use. ENERGY: 491640 4055.8138 20581.7541 14452.1925 244.0705 -203095.3951 2929.6366 107.1852 0.0000 52376.8374 -108347.9050 301.0104 -160724.7424 -107997.6291 300.2897 21.6140 43.0017 763969.2091 -23.7399 -23.5011 PRESSURE: 491680 -107.788 208.362 -150.303 163.246 278.563 -111.349 -111.459 -84.2541 -290.71 GPRESSURE: 491680 -60.2971 146.048 -69.1659 211.69 268.563 -191.319 58.7622 -53.414 -229.722 PRESSAVG: 491680 -64.9866 40.9858 -4.49437 -5.11484 36.0557 -26.8996 -2.53452 -13.8163 -26.1677 GPRESSAVG: 491680 -64.5338 41.6633 -2.35245 0.431089 35.7259 -29.2502 -8.2065 1.02765 -26.5041 TIMING: 491680 CPU: 1568.49, 0.00315206/step Wall: 1568.49, 0.00315206/step, 0.00728476 hours remaining, 241.062500 MB of memory in use. ENERGY: 491680 3980.5049 20524.9330 14525.6277 261.1984 -202878.4568 2944.7923 107.1846 0.0000 52073.1403 -108461.0755 299.2651 -160534.2158 -108093.5078 300.3526 -39.9781 -7.1521 764507.3298 -18.3662 -18.4373 PRESSURE: 491720 -111.418 22.1267 -31.9778 -25.8331 279.457 54.2904 18.7429 137.129 552.167 GPRESSURE: 491720 -10.8245 46.4362 -53.0536 -22.0716 286.843 73.7608 -95.9372 34.3711 544.257 PRESSAVG: 491720 -36.0238 63.4009 -175.004 18.2497 26.418 -26.9082 -130.489 31.1538 0.342074 GPRESSAVG: 491720 -36.9997 61.4434 -166.314 13.7323 25.2896 -21.2932 -141.468 29.2224 4.0636 TIMING: 491720 CPU: 1568.62, 0.00316696/step Wall: 1568.62, 0.00316696/step, 0.007284 hours remaining, 241.062500 MB of memory in use. ENERGY: 491720 4010.0253 20497.3881 14515.7081 268.4886 -202986.3160 3070.9588 119.2874 0.0000 52182.5228 -108321.9368 299.8937 -160504.4597 -107965.2804 300.3094 240.0685 273.4253 764494.6111 -3.0879 -2.5488 PRESSURE: 491760 -190.746 116.096 -263.115 66.1911 -10.6875 -322.934 -208.756 -227.966 3.21889 GPRESSURE: 491760 -201.214 44.556 -455.302 -6.01419 35.3675 -363.389 -108.503 -168.356 52.8969 PRESSAVG: 491760 -27.0726 22.8314 -72.7047 -21.8704 5.43986 -96.3733 -22.8581 -11.2873 73.7209 GPRESSAVG: 491760 -26.9882 18.2825 -86.9356 -14.5627 8.24895 -92.7045 -6.20111 -7.42409 69.3376 TIMING: 491760 CPU: 1568.74, 0.00311299/step Wall: 1568.74, 0.00311299/step, 0.00712529 hours remaining, 241.062500 MB of memory in use. ENERGY: 491760 3991.8084 20511.4929 14434.3125 249.3203 -202888.8856 3052.3290 121.2000 0.0000 52124.8145 -108403.6081 299.5620 -160528.4226 -108042.6837 299.6416 -66.0715 -37.6499 764832.9343 17.3627 16.8661 PRESSURE: 491800 -50.8912 150.295 -98.8275 115.396 -258.43 -82.8894 -59.6703 -39.0318 -194.393 GPRESSURE: 491800 51.5045 152.006 -96.9165 191.706 -300.153 -106.611 88.6656 -38.8469 -184.311 PRESSAVG: 491800 -39.461 25.6594 -180.555 -14.8713 152.461 -142.956 -137.332 -60.9547 11.9793 GPRESSAVG: 491800 -48.0657 27.315 -185.006 -6.08394 154.417 -148.218 -141.671 -63.1501 17.2093 TIMING: 491800 CPU: 1568.87, 0.00310973/step Wall: 1568.87, 0.00310973/step, 0.00708327 hours remaining, 241.062500 MB of memory in use. ENERGY: 491800 4043.2283 20454.0000 14463.9764 254.7393 -202878.1675 3058.6522 103.9916 0.0000 52117.7179 -108381.8619 299.5212 -160499.5797 -108016.5957 299.7275 -167.9047 -144.3197 766358.9913 41.6597 41.1870 PRESSURE: 491840 -177.289 121.523 -65.1301 58.4898 67.2135 -73.1968 -129.911 -72.101 -43.9732 GPRESSURE: 491840 -158.247 137.453 0.0522987 34.7766 189.36 -163.207 -89.6885 -82.2496 -109 PRESSAVG: 491840 -25.8477 87.1382 -74.8843 35.2908 23.3584 -85.0745 -82.9815 -63.1882 -79.969 GPRESSAVG: 491840 -18.038 91.7145 -64.3148 17.6828 19.7833 -87.7606 -90.8749 -58.7395 -82.5411 TIMING: 491840 CPU: 1568.99, 0.0031381/step Wall: 1568.99, 0.0031381/step, 0.00711302 hours remaining, 241.062500 MB of memory in use. ENERGY: 491840 3913.5603 20573.2306 14555.6640 267.5946 -202666.0508 2780.6102 99.7435 0.0000 52211.3579 -108264.2898 300.0594 -160475.6477 -107893.2253 299.9687 -51.3497 -25.9620 766119.8578 -27.4861 -26.9319 PRESSURE: 491880 -141.74 156.189 177.597 85.0713 262.552 -47.3518 69.4509 -142.539 413.775 GPRESSURE: 491880 5.09944 208.606 223.132 181.248 240.827 84.6348 -161.342 -84.1117 378.98 PRESSAVG: 491880 -75.2753 119.434 23.6134 55.0426 5.25183 -52.9736 -67.0366 -92.5066 16.3298 GPRESSAVG: 491880 -72.3044 123.479 22.7937 60.5438 7.25228 -49.4056 -52.0695 -90.1492 10.8408 TIMING: 491880 CPU: 1569.12, 0.00314182/step Wall: 1569.12, 0.00314182/step, 0.00708655 hours remaining, 241.062500 MB of memory in use. ENERGY: 491880 3978.2356 20667.0918 14550.3365 268.3714 -202901.6246 2897.8898 110.6965 0.0000 52190.4693 -108238.5336 299.9393 -160429.0028 -107882.3786 299.8676 178.1958 208.3024 764579.8266 -17.8979 -18.0704 PRESSURE: 491920 93.6218 -10.9112 -506.879 -71.9518 -144.615 133.157 -630.463 -59.2119 -168.002 GPRESSURE: 491920 -68.1103 -26.1754 -479.668 -155.631 -39.5228 158.178 -593.19 -222.493 -30.2666 PRESSAVG: 491920 -23.5223 -71.9322 19.3713 -131.682 40.5407 175.207 -101.211 18.1053 -0.928669 GPRESSAVG: 491920 -32.6461 -73.5031 14.0737 -142.005 41.6685 179.664 -111.246 0.656339 6.97252 TIMING: 491920 CPU: 1569.24, 0.0030949/step Wall: 1569.24, 0.0030949/step, 0.00694634 hours remaining, 241.062500 MB of memory in use. ENERGY: 491920 4003.1465 20430.5156 14524.0657 232.8679 -202756.9910 2875.2373 113.6782 0.0000 52215.3550 -108362.1247 300.0824 -160577.4797 -107989.8386 299.6627 -72.9983 -45.9666 765601.0983 5.3632 5.3317 PRESSURE: 491960 -187.072 -146.039 68.499 -199.3 89.5768 320.887 5.22141 117.619 66.3768 GPRESSURE: 491960 -156.714 -93.7215 -88.4217 -229.814 93.4141 426.091 -54.1385 19.0403 103.453 PRESSAVG: 491960 -12.0951 -10.2904 37.7961 -72.156 158.874 185.848 -58.6409 -19.6672 2.84345 GPRESSAVG: 491960 -6.9539 -20.1181 41.6546 -59.4575 153.738 175.904 -59.6931 -17.1159 0.605938 TIMING: 491960 CPU: 1569.37, 0.00310642/step Wall: 1569.37, 0.00310641/step, 0.00693766 hours remaining, 241.062500 MB of memory in use. ENERGY: 491960 4029.0390 20617.9743 14537.2336 241.2576 -202971.4369 3009.4555 112.4881 0.0000 52118.5936 -108305.3951 299.5263 -160423.9886 -107946.4946 299.5337 -10.3729 13.3846 765363.8022 49.8742 49.1300 PRESSURE: 492000 -57.4842 -126.56 -232.879 -169.889 58.2676 -13.9017 -226.771 -134.965 17.252 GPRESSURE: 492000 -42.1995 -114.463 -193.875 -219.58 114.581 -29.7932 -250.265 -113.163 22.8275 PRESSAVG: 492000 -66.9543 -8.06433 -186.292 -53.4695 59.9962 156.444 -214.347 -17.0036 27.4754 GPRESSAVG: 492000 -66.5505 -9.12996 -185.565 -54.4726 61.4435 158.568 -203.677 -12.079 26.9321 TIMING: 492000 CPU: 1569.49, 0.0031707/step Wall: 1569.49, 0.0031707/step, 0.007046 hours remaining, 241.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 492000 4002.0472 20450.6164 14542.1379 257.6793 -202948.5961 3152.3685 109.8996 0.0000 52031.5348 -108402.3124 299.0259 -160433.8471 -108040.5857 299.4688 6.0118 31.7362 764167.9772 6.8391 7.2750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 492000 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: 492040 162.944 -91.016 -121.061 -109.25 -66.1105 -98.1315 -44.8972 -109.029 130.787 GPRESSURE: 492040 113.833 3.53336 -235.949 -68.2628 -15.962 -83.817 70.3525 86.3739 198.999 PRESSAVG: 492040 -33.0258 -40.9292 -179.42 -76.0898 -12.8234 100.593 -143.366 33.8275 69.0135 GPRESSAVG: 492040 -31.4224 -31.6684 -180.487 -76.4456 -10.2826 100.753 -145.441 46.3682 62.922 TIMING: 492040 CPU: 1569.71, 0.00539294/step Wall: 1569.71, 0.00539295/step, 0.0119244 hours remaining, 241.062500 MB of memory in use. ENERGY: 492040 3995.2976 20699.8437 14501.6323 256.8837 -202875.8143 2840.6954 115.7123 0.0000 52096.9558 -108368.7934 299.4019 -160465.7492 -108016.3036 298.8758 75.8736 98.9569 764874.6127 7.7214 7.0723 PRESSURE: 492080 16.4199 -124.416 -64.4629 -150.945 102.201 -186.696 41.3429 -135.985 -394.985 GPRESSURE: 492080 85.1479 -197.853 3.68242 -275.61 111.714 -220.777 28.9515 -119.08 -376.468 PRESSAVG: 492080 59.2565 -14.3892 -82.3992 -35.9517 86.0291 -64.2822 16.8606 -40.6552 -79.7412 GPRESSAVG: 492080 54.3752 -13.5806 -74.7677 -42.445 83.0308 -57.274 10.9425 -53.172 -69.8254 TIMING: 492080 CPU: 1569.83, 0.00310542/step Wall: 1569.83, 0.00310542/step, 0.00683193 hours remaining, 241.062500 MB of memory in use. ENERGY: 492080 3969.4479 20515.3280 14546.4213 239.7314 -202824.0549 2839.8349 117.7903 0.0000 52185.5480 -108409.9531 299.9111 -160595.5011 -108045.3202 299.9090 -92.1216 -59.8688 764659.1850 21.8481 22.5268 PRESSURE: 492120 104.616 -244.282 30.7277 -231.585 140.147 56.5209 81.4975 41.9021 77.019 GPRESSURE: 492120 162.66 -167.167 29.2792 -128.835 110.593 82.4433 45.4884 112.185 111.669 PRESSAVG: 492120 56.4907 -47.6959 -16.9514 -54.4322 -61.9421 -63.5117 61.1497 -44.6483 67.0572 GPRESSAVG: 492120 61.0602 -53.7329 -26.7196 -61.1707 -57.4588 -70.0598 67.0633 -40.4799 57.4665 TIMING: 492120 CPU: 1569.96, 0.00310329/step Wall: 1569.96, 0.00310329/step, 0.00679276 hours remaining, 241.062500 MB of memory in use. ENERGY: 492120 4000.2385 20546.8794 14541.5565 245.5672 -203023.5200 3012.4049 119.5268 0.0000 52194.7795 -108362.5672 299.9641 -160557.3467 -107991.0981 299.9945 107.2608 128.3077 764985.2861 20.5353 20.3559 PRESSURE: 492160 -74.0238 35.8218 213.494 59.2256 -405.47 109.632 237.041 57.4606 -102.79 GPRESSURE: 492160 -21.7 10.5091 206.222 36.537 -419.471 115.024 241.521 -13.491 -41.1721 PRESSAVG: 492160 -23.5229 -63.689 -8.55002 -34.0205 22.7731 44.9486 18.9102 5.04147 -7.71856 GPRESSAVG: 492160 -22.3827 -55.8245 -4.89647 -27.2831 17.9448 46.6232 14.6643 3.52359 -2.2492 TIMING: 492160 CPU: 1570.08, 0.00309264/step Wall: 1570.08, 0.00309264/step, 0.00673508 hours remaining, 241.062500 MB of memory in use. ENERGY: 492160 4054.9357 20614.4029 14514.1734 236.3953 -202859.7900 2880.3076 111.2791 0.0000 52046.9250 -108401.3711 299.1144 -160448.2961 -108033.6116 299.4285 -194.0945 -160.7811 765907.0670 -2.8228 -2.2290 PRESSURE: 492200 41.9228 -58.9619 -178.004 -34.7274 -53.2672 -141.188 -158.732 -234.891 317.972 GPRESSURE: 492200 25.5982 -30.1201 -206.545 -19.0301 -60.3655 -156.239 -110.404 -229.511 407.236 PRESSAVG: 492200 8.53743 -106.455 -0.158267 -85.2588 10.0188 -29.2722 26.0709 -90.5082 43.8047 GPRESSAVG: 492200 5.78967 -105.518 6.90187 -86.7521 13.5388 -29.3632 19.768 -100.885 42.363 TIMING: 492200 CPU: 1570.2, 0.00309796/step Wall: 1570.2, 0.00309796/step, 0.00671225 hours remaining, 241.062500 MB of memory in use. ENERGY: 492200 4026.4117 20787.7674 14542.7246 243.0377 -202566.7523 2903.1035 115.0620 0.0000 51652.0806 -108296.5648 296.8452 -159948.6454 -107944.5328 299.2117 102.2093 124.1563 766405.2251 20.7870 20.5639 PRESSURE: 492240 -212.736 216.974 145.829 212.949 -209.512 187.683 152.832 99.2269 -64.8119 GPRESSURE: 492240 -127.062 126.594 246.499 175.422 -130.514 205.111 164.316 46.1449 -131.209 PRESSAVG: 492240 24.6074 59.1374 -28.4515 72.3924 -83.9889 7.30123 -13.1948 -82.1114 -82.6061 GPRESSAVG: 492240 22.1816 47.0993 -42.4641 75.5849 -82.3853 6.59543 9.22373 -73.6067 -82.7687 TIMING: 492240 CPU: 1570.33, 0.00307524/step Wall: 1570.33, 0.00307524/step, 0.00662885 hours remaining, 241.062500 MB of memory in use. ENERGY: 492240 4058.3830 20715.5172 14534.5071 263.1464 -202860.4751 2761.4066 110.3653 0.0000 52156.5911 -108260.5584 299.7446 -160417.1495 -107906.8951 299.4399 -162.3532 -129.5951 765477.2030 -47.3292 -47.6575 PRESSURE: 492280 386.578 -13.322 -126.384 9.5852 -123.99 -55.2289 -175.721 -111.069 14.5474 GPRESSURE: 492280 367.451 58.7824 -186.32 89.9953 -55.8146 -147.112 -174.656 -89.5148 35.0458 PRESSAVG: 492280 38.9372 30.192 106.898 46.8285 -74.1987 54.3589 79.424 -14.6712 -8.29408 GPRESSAVG: 492280 45.4687 43.9538 109.592 47.113 -76.1131 52.1431 59.4391 -11.5294 -11.3546 TIMING: 492280 CPU: 1570.45, 0.00307817/step Wall: 1570.45, 0.00307817/step, 0.00660097 hours remaining, 241.062500 MB of memory in use. ENERGY: 492280 3942.9742 20619.1523 14621.8550 259.7605 -202897.4345 2964.5205 114.9838 0.0000 52208.8893 -108165.2987 300.0452 -160374.1881 -107812.9618 300.1439 92.3785 115.5608 764744.2334 -14.5185 -13.9997 LDB: ============= START OF LOAD BALANCING ============== 1583.65 LDB: ============== END OF LOAD BALANCING =============== 1583.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1583.65 PRESSURE: 492320 -12.9589 -102.194 324.32 -100.191 -13.9961 -11.2459 314.525 -4.94586 -97.6362 GPRESSURE: 492320 52.382 -12.9154 299.889 -105.252 43.9783 -12.6943 253.686 -31.1449 -136.436 PRESSAVG: 492320 38.8572 48.4322 83.7711 59.4144 -120.523 8.30658 51.3581 -11.6901 -35.4478 GPRESSAVG: 492320 33.1684 41.2707 85.4619 64.4392 -121.272 18.296 57.0806 -18.4816 -31.2915 TIMING: 492320 CPU: 1570.58, 0.00314177/step Wall: 1570.58, 0.00314178/step, 0.00670246 hours remaining, 236.980469 MB of memory in use. ENERGY: 492320 3995.5924 20746.9653 14564.4853 231.4599 -203251.2719 3109.7917 111.4457 0.0000 52336.4082 -108155.1234 300.7781 -160491.5316 -107798.3603 300.1667 -41.5304 -13.3587 764534.9884 -39.0380 -39.7984 PRESSURE: 492360 2.02237 -341.454 -126.123 -384.147 -111.94 -81.2557 -55.3352 -82.3725 391.404 GPRESSURE: 492360 87.4746 -287.766 -35.8563 -325.321 -139.618 -69.1335 84.3508 -31.0626 393.006 PRESSAVG: 492360 -71.2484 62.3707 -66.0583 42.2866 54.3986 -16.9535 -44.1811 -17.387 -60.1811 GPRESSAVG: 492360 -70.3127 60.5577 -66.9385 39.1374 51.6974 -19.9037 -45.1982 -20.9102 -58.6167 TIMING: 492360 CPU: 1570.7, 0.00308508/step Wall: 1570.7, 0.00308508/step, 0.00654723 hours remaining, 236.980469 MB of memory in use. ENERGY: 492360 3997.2454 20668.1849 14610.6534 272.5606 -203076.2283 3136.1455 114.8294 0.0000 52180.9444 -108095.6647 299.8846 -160276.6092 -107741.8369 300.6193 93.8291 113.6209 765479.2132 -25.6770 -25.7440 LDB: ============= START OF LOAD BALANCING ============== 1583.96 LDB: Largest compute 6987 load 0.030273 is 15.4% of average load 0.196223 LDB: Average compute 0.004379 is 2.2% of average load 0.196223 LDB: TIME 1583.96 LOAD: AVG 0.196223 MAX 0.21656 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 236.98 MB LDB: TIME 1583.96 LOAD: AVG 0.196223 MAX 0.21656 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.98 MB LDB: TIME 1583.96 LOAD: AVG 0.196223 MAX 0.21656 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 236.98 MB LDB: ============== END OF LOAD BALANCING =============== 1583.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1583.97 PRESSURE: 492400 160.585 76.0361 153.566 35.6947 -0.122301 6.82625 220.724 9.04006 454.859 GPRESSURE: 492400 139.09 1.99728 70.3348 18.636 140.142 93.5511 106.335 -38.6378 402.39 PRESSAVG: 492400 -32.2729 -9.45758 4.88129 -49.4742 -49.5413 -27.0228 89.3766 -24.5232 12.8909 GPRESSAVG: 492400 -35.2236 -7.78076 10.6653 -52.6163 -43.9568 -24.7522 84.3766 -14.9267 9.74103 TIMING: 492400 CPU: 1570.84, 0.00338959/step Wall: 1570.84, 0.00338959/step, 0.00715581 hours remaining, 238.261719 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: 492400 3988.7931 20593.1932 14587.4568 285.7796 -203248.7902 3313.1547 112.5470 0.0000 52171.4609 -108196.4051 299.8301 -160367.8659 -107836.8763 300.3335 205.1072 227.2076 765465.0510 -22.9744 -23.1465 PRESSURE: 492440 37.9128 -2.63902 -28.1867 -51.546 -4.92957 135.096 6.37506 81.2935 246.662 GPRESSURE: 492440 130.538 -32.9804 20.693 14.7695 -28.0023 197.746 -98.0851 70.4058 255.625 PRESSAVG: 492440 -135.448 28.7929 -80.4656 -19.2206 77.8006 9.54529 -40.5711 -19.553 38.3435 GPRESSAVG: 492440 -129.048 18.7679 -87.4333 -15.7982 71.8654 4.8949 -34.758 -19.6106 38.9902 TIMING: 492440 CPU: 1570.96, 0.00310486/step Wall: 1570.96, 0.00310486/step, 0.00652022 hours remaining, 238.464844 MB of memory in use. ENERGY: 492440 3978.0928 20574.1798 14620.8144 261.4090 -203576.4188 3577.7869 113.2576 0.0000 52175.1684 -108275.7100 299.8514 -160450.8784 -107912.5128 299.5931 93.2152 119.3871 764733.8363 -6.4348 -6.0640 PRESSURE: 492480 225.16 -105.655 6.56406 -159.431 46.4195 71.9524 36.3062 -9.60965 55.8055 GPRESSURE: 492480 181.249 -91.4509 51.1922 -142.289 105.071 48.4116 52.1909 -34.0973 112.369 PRESSAVG: 492480 8.6509 -11.1065 -25.9945 -62.3415 7.07016 48.8068 15.1476 -20.8494 -61.9535 GPRESSAVG: 492480 5.46519 1.2526 -21.917 -57.0899 6.86999 47.7421 18.6656 -29.2875 -60.3112 TIMING: 492480 CPU: 1571.09, 0.00314179/step Wall: 1571.09, 0.00314179/step, 0.00656285 hours remaining, 238.464844 MB of memory in use. ENERGY: 492480 4038.2956 20620.9572 14587.2479 258.2476 -203170.2154 3055.1590 115.8599 0.0000 52201.2177 -108293.2304 300.0011 -160494.4482 -107927.0144 299.7477 109.1284 132.8964 765685.9391 -15.4108 -15.9920 PRESSURE: 492520 191.624 100.497 -19.5762 59.9703 121.457 188.512 -31.1083 137.328 108.286 GPRESSURE: 492520 331.67 31.3344 -25.0296 -30.9032 81.1883 280.484 -25.5634 154.502 94.538 PRESSAVG: 492520 -93.8552 67.3893 -46.5821 14.864 24.3297 -64.0108 -28.178 -139.953 -19.8123 GPRESSAVG: 492520 -93.6136 56.9309 -52.8738 -1.35667 28.6605 -64.6421 -31.0357 -130.261 -22.5274 TIMING: 492520 CPU: 1571.21, 0.00313105/step Wall: 1571.21, 0.00313105/step, 0.00650563 hours remaining, 238.464844 MB of memory in use. ENERGY: 492520 4005.4923 20412.3747 14468.7432 249.9921 -203367.0888 3336.3979 109.4811 0.0000 52475.2661 -108309.3414 301.5761 -160784.6075 -107942.6108 300.1806 140.4560 169.1320 765276.2981 -29.7793 -29.1602 PRESSURE: 492560 31.4359 -266.693 35.9217 -302.637 -5.72778 -68.4111 -57.9536 -36.012 -27.7221 GPRESSURE: 492560 93.2451 -135.458 69.5041 -298.452 25.0841 -153.106 -26.1601 57.0842 -39.0182 PRESSAVG: 492560 -0.440474 -119.425 64.0274 -154.157 -7.83528 13.7524 11.6591 3.68853 -45.0109 GPRESSAVG: 492560 4.02448 -109.499 64.2707 -143.979 -12.0518 21.2506 15.7109 -12.673 -45.8437 TIMING: 492560 CPU: 1571.33, 0.00310222/step Wall: 1571.33, 0.00310223/step, 0.00641127 hours remaining, 238.464844 MB of memory in use. ENERGY: 492560 3961.9694 20526.5922 14551.9204 270.9508 -203132.5049 3254.0610 105.9870 0.0000 52124.4937 -108336.5305 299.5602 -160461.0241 -107971.1460 300.0657 -0.6713 26.4370 766134.8351 -17.7622 -17.9570 PRESSURE: 492600 -73.0648 480.152 268.628 451.024 -60.7848 -70.221 107.256 -32.8843 155.095 GPRESSURE: 492600 -61.5092 263.216 326.583 289.519 -55.0733 -2.48567 106.276 -154.706 219.103 PRESSAVG: 492600 101.22 67.8994 184.575 38.7438 -66.5388 -70.6779 57.7097 -23.9259 4.85126 GPRESSAVG: 492600 89.2402 60.232 192.346 29.5359 -61.7225 -76.4733 52.8169 -9.99117 11.5029 TIMING: 492600 CPU: 1571.46, 0.00309696/step Wall: 1571.46, 0.00309697/step, 0.00636599 hours remaining, 238.667969 MB of memory in use. ENERGY: 492600 3994.0249 20384.7916 14530.1061 267.9994 -202743.9532 3015.8376 112.4545 0.0000 52005.8385 -108432.9006 298.8783 -160438.7391 -108071.6216 299.5469 7.0818 34.1736 765771.6144 13.1776 13.0068 PRESSURE: 492640 100.975 -48.6417 247.363 -73.0519 69.0079 70.98 67.8761 101.152 -261.086 GPRESSURE: 492640 156.589 178.329 202.691 -12.8106 81.832 62.9909 33.0825 180.08 -249.429 PRESSAVG: 492640 -27.6013 -4.43448 167.614 -34.2876 46.1554 -28.2797 -17.3456 17.9707 -13.1519 GPRESSAVG: 492640 -16.8047 5.34296 155.667 -18.2805 42.2137 -31.2863 -18.9087 20.5472 -19.1226 TIMING: 492640 CPU: 1571.58, 0.00309544/step Wall: 1571.58, 0.00309543/step, 0.00632844 hours remaining, 238.667969 MB of memory in use. ENERGY: 492640 3998.3465 20528.9517 14522.6324 246.1759 -202804.1266 2861.4725 112.8361 0.0000 52070.6849 -108463.0266 299.2509 -160533.7115 -108100.2445 299.5795 -30.3678 -3.6693 765671.9303 1.8007 2.0955 PRESSURE: 492680 1.17212 331.234 -43.6453 287.523 -224.173 70.0441 -47.7587 24.0646 27.4612 GPRESSURE: 492680 -35.4789 220.708 20.69 113.282 -164.851 51.8567 48.4136 60.7612 88.2467 PRESSAVG: 492680 28.3084 84.5965 -12.2515 59.4784 -109.066 -36.2449 -94.9811 -44.5664 -6.95234 GPRESSAVG: 492680 22.4741 80.6389 -5.51376 46.3162 -102.744 -32.0423 -93.8391 -49.5751 -7.53965 TIMING: 492680 CPU: 1571.71, 0.00308397/step Wall: 1571.71, 0.00308397/step, 0.00627073 hours remaining, 238.667969 MB of memory in use. ENERGY: 492680 3994.4551 20365.0585 14508.7737 253.2420 -203089.5821 3118.6688 123.2396 0.0000 52330.8775 -108395.2668 300.7463 -160726.1444 -108025.3553 299.3330 -65.1800 -37.3612 765600.6423 -29.2366 -29.2698 PRESSURE: 492720 130.171 229.07 -170.955 152.83 501.967 -120.768 -121.595 -192.974 210.071 GPRESSURE: 492720 298.549 158.216 -193.165 71.5917 468.069 -55.8423 -114.676 -131.408 163.747 PRESSAVG: 492720 -106.857 26.9254 -52.9221 -37.4828 -6.71638 9.1379 -24.4421 -57.897 0.225325 GPRESSAVG: 492720 -99.9425 28.06 -50.3616 -25.5491 -18.3636 3.02041 -21.2697 -41.4745 5.3533 TIMING: 492720 CPU: 1571.83, 0.00311077/step Wall: 1571.83, 0.00311077/step, 0.00629067 hours remaining, 238.667969 MB of memory in use. ENERGY: 492720 4020.0360 20439.5810 14505.6756 238.7049 -203072.2432 3216.4704 122.9205 0.0000 52132.9786 -108395.8762 299.6089 -160528.8549 -108024.2312 300.0682 280.7366 310.1218 765532.1327 -37.7828 -37.6509 PRESSURE: 492760 6.96521 154.184 -13.0813 19.1872 -98.8353 27.9256 32.7511 -19.914 -392.748 GPRESSURE: 492760 55.0538 107.431 -32.1947 -75.4034 -62.1106 70.3906 55.2821 -116.133 -409.057 PRESSAVG: 492760 34.1859 166.549 -78.3171 54.4949 -13.7122 81.4805 -29.0078 17.4989 18.7747 GPRESSAVG: 492760 24.2461 161.907 -86.1597 51.579 -2.23137 92.5427 -38.8557 -7.64444 17.1834 TIMING: 492760 CPU: 1571.96, 0.00312238/step Wall: 1571.96, 0.00312238/step, 0.00627946 hours remaining, 238.667969 MB of memory in use. ENERGY: 492760 3985.6792 20411.9084 14524.8615 244.2552 -202762.5097 2765.6846 122.1633 0.0000 52358.7278 -108349.2298 300.9063 -160707.9576 -107975.5603 299.0885 -161.5394 -138.7046 766584.9903 13.0828 13.0661 PRESSURE: 492800 -240.613 -114.992 -46.5381 -214.599 68.8031 258.921 32.9584 238.312 402.976 GPRESSURE: 492800 -71.042 -63.0798 -73.466 -42.8056 82.5016 228.841 -15.7238 246.143 308.085 PRESSAVG: 492800 -64.2476 18.3637 -75.7264 -91.804 75.274 79.298 -10.4951 42.5415 0.390309 GPRESSAVG: 492800 -54.5079 16.6816 -71.2062 -89.5341 68.9654 73.7624 -3.70442 39.6413 -1.86252 TIMING: 492800 CPU: 1572.08, 0.00309599/step Wall: 1572.08, 0.00309598/step, 0.00619197 hours remaining, 238.667969 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: 492800 3982.1140 20485.5766 14520.5839 227.7235 -203430.9885 3391.3390 126.9839 0.0000 52356.8021 -108339.8654 300.8953 -160696.6676 -107972.3720 299.9584 77.0555 106.5148 765289.6741 3.8056 4.1983 PRESSURE: 492840 -98.4542 214.419 -276.608 196.176 147.45 59.5044 -185.668 49.4538 -41.1531 GPRESSURE: 492840 -142.304 162.18 -250.058 26.1167 218.42 70.7074 -98.1323 139.256 23.3913 PRESSAVG: 492840 -49.2516 17.4416 -100.608 -43.627 113.083 58.9146 -10.6249 44.0659 9.49875 GPRESSAVG: 492840 -52.621 19.4593 -100.419 -49.9129 119.451 61.9757 -15.6393 54.9088 6.31328 TIMING: 492840 CPU: 1572.2, 0.00310909/step Wall: 1572.2, 0.00310909/step, 0.00618363 hours remaining, 238.667969 MB of memory in use. ENERGY: 492840 4024.6752 20585.4225 14516.8359 243.0940 -203274.8477 3300.9944 125.3921 0.0000 52143.1055 -108335.3282 299.6671 -160478.4337 -107979.5717 300.2096 2.6141 33.1691 765673.9933 24.4436 24.3810 PRESSURE: 492880 48.5195 11.4601 -157.931 20.8193 -192.103 68.936 -54.5309 81.627 200.172 GPRESSURE: 492880 111.443 -118.31 -186.871 89.0485 -163.815 21.3937 -43.19 149.584 180.119 PRESSAVG: 492880 -44.7742 53.4778 -101.32 55.4863 -22.4051 -29.4615 -5.89166 -33.9017 0.422369 GPRESSAVG: 492880 -48.6978 55.7534 -96.4098 58.1038 -25.2298 -31.6551 0.498326 -23.3885 6.65362 TIMING: 492880 CPU: 1572.33, 0.00311372/step Wall: 1572.33, 0.00311373/step, 0.00615826 hours remaining, 238.667969 MB of memory in use. ENERGY: 492880 3996.0869 20595.1732 14468.0208 243.1419 -202810.9083 2938.9480 123.0234 0.0000 52129.9309 -108316.5831 299.5914 -160446.5140 -107964.6422 300.1068 18.8629 42.5821 765390.3025 -22.2523 -22.4246 PRESSURE: 492920 -106.813 32.5217 -57.1927 31.3416 -9.27657 -18.2551 42.2629 -36.6089 273.085 GPRESSURE: 492920 -147.194 42.0657 -111.684 -9.21657 99.3932 -19.2947 6.80083 -65.4704 282.785 PRESSAVG: 492920 30.9813 -16.3598 -108.862 -20.5467 103.656 104.512 -6.19328 107.645 2.28906 GPRESSAVG: 492920 33.6737 -8.8403 -108.135 -26.2991 100 101.918 -10.6693 99.3092 3.47941 TIMING: 492920 CPU: 1572.45, 0.00310811/step Wall: 1572.45, 0.00310811/step, 0.00611261 hours remaining, 238.667969 MB of memory in use. ENERGY: 492920 3977.0464 20713.3683 14509.9059 237.5152 -203338.3067 3152.6061 121.3606 0.0000 52258.4492 -108368.0550 300.3300 -160626.5042 -108015.8957 299.9681 52.3318 78.3279 764608.6755 45.6421 45.7177 PRESSURE: 492960 -48.8001 -157.096 51.5302 -161.419 141.826 -27.8708 94.7584 -57.8797 -295.822 GPRESSURE: 492960 -26.2057 -79.1313 -6.97635 -95.5735 162.628 -49.8519 145.503 90.2373 -271.035 PRESSAVG: 492960 -52.6094 0.371073 -56.5483 6.2009 33.7066 -10.4428 16.0928 -33.6052 63.7732 GPRESSAVG: 492960 -54.3511 -3.04424 -64.0689 16.1385 37.3874 -2.12499 21.7219 -34.5345 61.8186 TIMING: 492960 CPU: 1572.58, 0.00311538/step Wall: 1572.58, 0.00311538/step, 0.0060923 hours remaining, 238.667969 MB of memory in use. ENERGY: 492960 4064.8011 20584.0808 14532.4602 248.2398 -203160.9814 2864.6906 110.4336 0.0000 52244.3198 -108511.9555 300.2488 -160756.2753 -108151.2409 299.9968 -67.5987 -44.8710 764283.3520 14.9568 14.9516 PRESSURE: 493000 219.398 220.68 -246.232 178.799 666.351 149.823 -252.611 127.714 196.984 GPRESSURE: 493000 321.092 193.906 -224.921 142.405 667.605 101.91 -164.641 259.506 179.955 PRESSAVG: 493000 40.7222 66.8402 31.1973 45.1499 -65.3008 91.6192 44.7343 55.7844 -53.5715 GPRESSAVG: 493000 51.6529 63.9154 39.3387 33.3757 -68.0539 85.2581 32.2684 48.4965 -61.4294 TIMING: 493000 CPU: 1572.7, 0.00318679/step Wall: 1572.7, 0.00318679/step, 0.00619653 hours remaining, 238.667969 MB of memory in use. ENERGY: 493000 3980.8454 20589.1420 14606.3884 248.5143 -203303.9825 3170.5054 111.7364 0.0000 51933.6540 -108663.1966 298.4634 -160596.8506 -108309.6642 299.7311 360.9110 389.5508 763171.3666 -26.0500 -25.9435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 493000 WRITING COORDINATES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 493040 -319.184 -24.2335 256.929 -52.5538 113.054 51.6852 202.866 61.3297 201.37 GPRESSURE: 493040 -225.76 -28.9657 279.887 -42.0317 133.324 115.789 148.802 -10.4528 182.685 PRESSAVG: 493040 29.5009 -57.5739 78.0812 -97.9297 35.284 -44.6246 48.4903 -45.7197 -80.8422 GPRESSAVG: 493040 16.3673 -58.7647 78.1756 -89.3252 35.1033 -51.1579 49.3618 -26.2135 -69.488 TIMING: 493040 CPU: 1572.91, 0.00525565/step Wall: 1572.91, 0.00525565/step, 0.0101609 hours remaining, 238.667969 MB of memory in use. ENERGY: 493040 3932.1384 20398.9851 14526.6447 256.7828 -202814.3459 2750.6437 121.1354 0.0000 52238.5354 -108589.4804 300.2156 -160828.0158 -108218.4465 299.2070 -1.5867 30.0832 763236.4885 -5.3524 -6.0058 PRESSURE: 493080 -377.046 -44.8665 -85.0858 -65.8635 -197.721 -64.8859 -120.759 -91.4642 -319.813 GPRESSURE: 493080 -282.685 -91.983 -56.3131 -210.611 -245.386 -57.4196 -140.707 -145.889 -302.285 PRESSAVG: 493080 -58.1002 -22.951 110.101 -44.3133 -14.525 3.05373 59.2472 -4.30815 -1.04216 GPRESSAVG: 493080 -56.7141 -42.6088 107.636 -43.606 -12.9175 14.869 70.5186 -22.3895 -2.05246 TIMING: 493080 CPU: 1573.04, 0.00311523/step Wall: 1573.04, 0.00311523/step, 0.00598817 hours remaining, 238.667969 MB of memory in use. ENERGY: 493080 4010.6360 20638.4092 14542.1467 265.1936 -202365.2165 2292.2222 119.7900 0.0000 51937.3775 -108559.4413 298.4848 -160496.8187 -108192.8702 298.9285 -298.1933 -276.7851 764361.9947 -24.5558 -23.8947 PRESSURE: 493120 -187.405 138.728 44.2296 134.551 -144.741 -241.827 -30.524 -221.566 -304.601 GPRESSURE: 493120 -169.449 175.441 19.995 45.7877 -58.1305 -279.642 -97.2813 -78.1405 -339.335 PRESSAVG: 493120 61.2015 0.183983 -39.4881 -10.5761 95.9388 -74.2315 -89.5157 -81.2254 -16.0024 GPRESSAVG: 493120 64.3621 22.6761 -38.939 -16.1589 93.9884 -79.026 -88.3296 -80.2155 -17.7335 TIMING: 493120 CPU: 1573.16, 0.00314411/step Wall: 1573.16, 0.00314412/step, 0.00600875 hours remaining, 238.667969 MB of memory in use. ENERGY: 493120 4032.6674 20517.6654 14516.4138 241.6351 -203153.5710 2861.7533 114.3315 0.0000 52396.0216 -108473.0830 301.1207 -160869.1046 -108104.4284 300.0628 -212.2491 -188.9715 762021.1044 47.0460 46.8723 PRESSURE: 493160 118.021 67.0648 91.7174 35.9631 -32.3985 225.161 -18.3136 221.425 -231.67 GPRESSURE: 493160 194.309 36.1256 87.0705 17.8947 -105.711 251.921 -51.9487 223.347 -160.418 PRESSAVG: 493160 -50.3644 1.49345 41.0335 -16.0551 -18.1064 -13.3581 -52.1834 -2.62696 37.6213 GPRESSAVG: 493160 -49.8774 -6.762 44.9261 -19.6038 -20.5776 -18.8568 -67.8666 15.2966 40.646 TIMING: 493160 CPU: 1573.29, 0.00311373/step Wall: 1573.29, 0.00311373/step, 0.00591609 hours remaining, 238.667969 MB of memory in use. ENERGY: 493160 4071.7011 20484.0266 14515.0320 235.9597 -202808.0301 2767.9620 110.0930 0.0000 52150.9323 -108472.3235 299.7121 -160623.2557 -108102.5409 299.5151 -48.6825 -23.9401 763383.9221 -10.2832 -9.9363 PRESSURE: 493200 -170.877 67.8765 -104.781 0.653436 103.387 117.339 -163.032 75.3837 -212.135 GPRESSURE: 493200 -160.632 120.931 -109.073 4.25229 184.972 132.499 -160.158 -23.5903 -213.666 PRESSAVG: 493200 76.5732 -56.4125 30.4746 -103.96 -48.8286 11.948 -57.2152 -7.93021 20.6263 GPRESSAVG: 493200 70.485 -55.0261 27.1424 -100.64 -41.9918 16.8943 -42.2873 -15.9537 19.4007 TIMING: 493200 CPU: 1573.41, 0.00311677/step Wall: 1573.41, 0.00311677/step, 0.00588722 hours remaining, 238.667969 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: 493200 4071.0494 20530.7165 14600.4543 242.6228 -202927.2122 2840.4262 112.7223 0.0000 52024.7316 -108504.4891 298.9868 -160529.2207 -108132.9018 299.0966 -93.2081 -63.1085 762639.2458 16.1236 15.9646 PRESSURE: 493240 194.328 -188.871 -265.238 -231.074 -150.833 134.642 -260.884 82.2428 256.398 GPRESSURE: 493240 234.143 -63.8084 -252.016 -276.024 -163.557 80.0296 -231.775 42.6625 313.791 PRESSAVG: 493240 75.2473 42.5176 -120.123 -16.9511 -40.951 182.025 -137.225 121.027 31.3145 GPRESSAVG: 493240 81.4073 48.1615 -120.305 -10.6811 -45.9616 175.002 -137.189 117.718 29.4554 TIMING: 493240 CPU: 1573.54, 0.00312/step Wall: 1573.54, 0.00312/step, 0.00585866 hours remaining, 238.667969 MB of memory in use. ENERGY: 493240 3909.9123 20578.6894 14499.9480 260.3287 -203129.7191 2881.1168 107.8895 0.0000 52382.2495 -108509.5850 301.0415 -160891.8345 -108133.1273 299.5470 99.9645 128.1258 763015.1971 21.8703 21.6337 PRESSURE: 493280 262.14 -64.6021 -36.3605 -41.4546 -305.024 87.6334 -15.0201 119.087 104.698 GPRESSURE: 493280 253.274 -145.25 -0.349076 -70.4709 -264.016 63.7456 -28.4475 184.776 147.4 PRESSAVG: 493280 51.8388 43.0014 -91.5192 33.0479 -65.1302 -35.3286 -81.9921 -46.4208 3.09366 GPRESSAVG: 493280 51.7277 46.6704 -93.6848 22.5303 -61.1734 -25.5501 -85.1301 -53.0121 -0.684624 TIMING: 493280 CPU: 1573.66, 0.00309589/step Wall: 1573.66, 0.00309589/step, 0.005779 hours remaining, 238.667969 MB of memory in use. ENERGY: 493280 4085.4782 20499.1704 14496.2739 242.2222 -203147.8617 3070.6696 119.3397 0.0000 52108.5409 -108526.1668 299.4685 -160634.7077 -108151.0782 300.0603 20.6047 45.5526 763558.8264 -3.3993 -3.3768 PRESSURE: 493320 -176.448 -149.127 -29.4796 -81.4878 78.1036 176.085 -13.32 189.229 -324.597 GPRESSURE: 493320 -22.518 -146.033 35.2772 72.5095 47.5755 240.337 -68.4012 170.633 -354.093 PRESSAVG: 493320 69.873 -55.1681 -81.1885 -12.2636 -69.2525 45.0291 -52.4419 76.003 7.03139 GPRESSAVG: 493320 70.2609 -65.6264 -78.3209 -1.66213 -75.0267 41.7299 -60.7027 82.3831 12.6891 TIMING: 493320 CPU: 1573.79, 0.00310087/step Wall: 1573.79, 0.00310087/step, 0.00575384 hours remaining, 238.667969 MB of memory in use. ENERGY: 493320 4037.1365 20386.6750 14550.3372 238.1152 -203017.8682 2946.7203 116.4904 0.0000 52258.6810 -108483.7127 300.3314 -160742.3937 -108105.2388 299.4640 -140.9805 -109.6784 765094.2201 2.5507 2.6411 PRESSURE: 493360 58.7791 181.035 92.5933 247.691 213.482 23.2516 37.3485 42.6078 160.893 GPRESSURE: 493360 96.4796 131.085 60.8577 205.502 264.728 -66.7043 78.6604 126.982 142.455 PRESSAVG: 493360 62.6967 41.1976 1.259 106.227 80.9233 19.8765 -20.9042 33.652 -35.9565 GPRESSAVG: 493360 61.0175 39.7639 -0.850958 93.1681 86.8241 13.0328 -9.83703 40.4258 -39.5805 TIMING: 493360 CPU: 1573.91, 0.00309943/step Wall: 1573.91, 0.00309943/step, 0.00571673 hours remaining, 238.667969 MB of memory in use. ENERGY: 493360 4014.7349 20496.8990 14510.3253 257.9458 -203332.2678 3247.5834 117.5722 0.0000 52122.6319 -108564.5752 299.5495 -160687.2071 -108201.0759 299.9001 144.3845 167.8873 764945.0143 35.8878 36.0870 PRESSURE: 493400 -93.4979 -288.908 -1.05711 -231.232 -268.715 -131.457 -66.7586 -95.3457 -279.798 GPRESSURE: 493400 -119.027 -199.589 -111.801 -83.09 -240.875 -63.0268 -149.074 0.112384 -205.502 PRESSAVG: 493400 74.9597 -67.203 63.9073 0.625039 0.999537 46.4609 -3.83659 60.39 64.0029 GPRESSAVG: 493400 76.1267 -54.3793 59.3735 11.2904 0.782979 47.0425 -13.3284 61.565 61.9898 TIMING: 493400 CPU: 1574.03, 0.00310594/step Wall: 1574.03, 0.00310594/step, 0.00569423 hours remaining, 238.667969 MB of memory in use. ENERGY: 493400 4034.3740 20578.0910 14538.5166 257.0380 -203190.8888 3040.3991 118.7043 0.0000 52040.8867 -108582.8792 299.0797 -160623.7659 -108224.0985 298.7899 -214.0036 -188.4678 766428.4998 46.6540 46.2998 PRESSURE: 493440 -233.416 -34.2573 78.3317 -19.7435 442.464 -142.74 34.6059 -48.7166 164.405 GPRESSURE: 493440 -207.218 -184.249 126.811 -100.344 406.164 -26.0864 28.3363 -103.256 242.149 PRESSAVG: 493440 -37.6882 -112.292 -13.0741 -77.5481 95.1483 71.1224 -64.6843 142.775 30.4412 GPRESSAVG: 493440 -30.9801 -128.645 -9.98383 -76.2274 92.1236 81.1693 -66.9444 126.65 28.5451 TIMING: 493440 CPU: 1574.16, 0.00314093/step Wall: 1574.16, 0.00314092/step, 0.00572346 hours remaining, 238.667969 MB of memory in use. ENERGY: 493440 3985.4104 20660.5057 14524.1967 250.8059 -203002.7449 2989.0391 119.9652 0.0000 51997.3453 -108475.4768 298.8295 -160472.8221 -108124.3685 299.4644 124.4846 147.0319 766323.0992 29.3004 29.8962 PRESSURE: 493480 -233.767 -20.8326 208.012 -33.7756 106.738 18.309 163.248 67.8387 138.995 GPRESSURE: 493480 -256.318 52.0906 216.984 -9.88792 161.207 -10.362 117.164 109.031 192.203 PRESSAVG: 493480 -172.306 -162.639 112.935 -169.554 85.1407 -35.8084 59.6644 40.1454 25.8249 GPRESSAVG: 493480 -176.562 -159.641 117.54 -168.053 83.5458 -33.2944 69.3952 47.7686 31.3101 TIMING: 493480 CPU: 1574.28, 0.00310109/step Wall: 1574.28, 0.00310109/step, 0.00561642 hours remaining, 238.667969 MB of memory in use. ENERGY: 493480 3992.7800 20656.8659 14527.7331 259.3501 -202903.5256 2962.0798 108.1029 0.0000 51881.0673 -108515.5465 298.1612 -160396.6137 -108154.2932 299.8023 3.9886 32.3641 767489.4632 -20.4470 -20.5686 PRESSURE: 493520 -393.894 -69.7125 -11.131 -90.2958 -216.704 107.317 -44.7856 69.9778 36.6122 GPRESSURE: 493520 -244.652 -61.6639 3.32831 -49.7062 -245.41 91.9607 28.1546 156.371 -2.2603 PRESSAVG: 493520 -140.594 -5.43261 22.6274 -17.4645 56.0556 -66.9362 -11.981 -42.3661 -64.085 GPRESSAVG: 493520 -144.341 -0.685923 13.3757 -26.6836 60.2542 -74.1655 -5.43967 -43.1653 -65.0898 TIMING: 493520 CPU: 1574.41, 0.00310927/step Wall: 1574.41, 0.00310927/step, 0.00559668 hours remaining, 238.667969 MB of memory in use. ENERGY: 493520 4047.8081 20583.8230 14491.5890 240.4903 -202848.8421 2849.0636 113.2266 0.0000 51893.0757 -108629.7657 298.2302 -160522.8414 -108268.9212 298.8439 -191.3287 -164.1077 767394.5715 -49.5410 -49.7257 PRESSURE: 493560 159.85 110.868 200.661 85.7682 -54.0366 117.756 179.151 19.0477 68.5549 GPRESSURE: 493560 115.13 205.737 313.83 160.384 -19.9533 166.542 112.28 -27.4023 164.107 PRESSAVG: 493560 -89.0995 33.1846 65.3221 10.5943 89.6209 52.9709 36.5759 -27.9918 14.1706 GPRESSAVG: 493560 -89.9573 38.36 76.9564 18.6805 87.5175 48.9556 22.2973 -23.1974 16.3775 TIMING: 493560 CPU: 1574.53, 0.00310395/step Wall: 1574.53, 0.00310395/step, 0.00555263 hours remaining, 238.667969 MB of memory in use. ENERGY: 493560 3970.2080 20606.6868 14481.4854 252.6200 -203304.0841 3210.5295 115.8540 0.0000 52033.8432 -108632.8573 299.0392 -160666.7005 -108271.5901 298.7470 58.1228 86.4278 764942.7095 4.8973 4.6459 PRESSURE: 493600 84.9863 182.342 -65.11 157.564 -91.471 56.8379 -41.2806 18.0864 2.57236 GPRESSURE: 493600 119.301 150.562 -31.4222 231.161 -120.261 73.1668 -104.593 -50.1306 69.0027 PRESSAVG: 493600 -21.1214 103.05 1.70911 76.7213 -15.5218 1.17018 7.47677 -64.339 -12.8468 GPRESSAVG: 493600 -20.1515 105.735 0.221605 76.9413 -15.6977 2.1325 16.8767 -70.6709 -14.1637 TIMING: 493600 CPU: 1574.66, 0.0030959/step Wall: 1574.66, 0.0030959/step, 0.00550382 hours remaining, 238.667969 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: 493600 4006.0547 20652.0017 14512.5053 239.9747 -203184.5582 3037.9032 117.9395 0.0000 52004.4822 -108613.6970 298.8705 -160618.1792 -108245.7041 299.2435 -1.3041 22.6810 766415.6799 -16.4967 -16.6710 PRESSURE: 493640 236.88 162.484 -228.398 122.636 30.3823 78.494 -181.979 72.1234 399.699 GPRESSURE: 493640 196.262 143.69 -254.566 55.4011 175.664 69.9294 -127.595 76.2734 381.428 PRESSAVG: 493640 27.6602 132.225 -16.817 103.459 -37.0054 68.388 16.4316 45.0626 52.8791 GPRESSAVG: 493640 29.4634 129.903 -28.5269 96.6636 -37.6976 72.9834 17.33 45.3517 52.9542 TIMING: 493640 CPU: 1574.78, 0.00314879/step Wall: 1574.78, 0.00314879/step, 0.00556286 hours remaining, 238.667969 MB of memory in use. ENERGY: 493640 3871.1697 20591.1305 14518.7929 242.5189 -202887.4537 2916.7234 110.2959 0.0000 52069.9634 -108566.8590 299.2468 -160636.8224 -108203.4209 298.8751 222.3204 251.1178 766035.3462 14.5113 14.9067 PRESSURE: 493680 156.436 106.269 -257.973 27.6293 0.386694 59.5603 -214.754 12.4356 -272.8 GPRESSURE: 493680 136.242 168.907 -250.413 -1.88582 10.1005 14.7091 -166.262 -43.3967 -173.504 PRESSAVG: 493680 125.877 139.859 -104.355 69.8765 -91.9329 41.6267 -59.4129 8.51958 4.24195 GPRESSAVG: 493680 127.857 138.885 -107.557 77.2479 -99.5049 29.007 -66.9252 10.8948 10.921 TIMING: 493680 CPU: 1574.91, 0.00312202/step Wall: 1574.91, 0.00312203/step, 0.00548089 hours remaining, 238.667969 MB of memory in use. ENERGY: 493680 4018.4798 20650.7270 14592.9862 248.4248 -203081.3992 2945.9715 117.8696 0.0000 52024.2433 -108482.6971 298.9840 -160506.9405 -108113.9802 299.2976 -38.6593 -9.0538 765060.3191 12.7288 13.0911 PRESSURE: 493720 20.825 305.305 168.405 234.413 84.8061 -165.036 209.899 -179.219 -254.631 GPRESSURE: 493720 15.8485 313.317 161.73 109.594 144.253 -91.9643 178.101 -239.617 -239.073 PRESSAVG: 493720 73.1537 59.6322 -134.246 -8.27908 -12.8032 -15.9967 -101.04 -37.6296 -14.4221 GPRESSAVG: 493720 70.2816 50.6419 -121.903 -15.9104 -7.06723 -3.84191 -100.558 -32.9562 -17.4669 TIMING: 493720 CPU: 1575.03, 0.00314314/step Wall: 1575.03, 0.00314314/step, 0.00548304 hours remaining, 238.667969 MB of memory in use. ENERGY: 493720 4010.1217 20557.4953 14584.1888 236.1605 -203104.2958 3005.0968 117.0298 0.0000 52125.4537 -108468.7492 299.5657 -160594.2029 -108102.9208 299.5034 -49.6667 -26.3240 763164.3886 15.3095 15.2491 PRESSURE: 493760 -159.24 -128.919 -299.018 -175.912 -19.2106 126.052 -248.147 77.0044 60.0782 GPRESSURE: 493760 -75.7855 -140.331 -211.91 -142.602 7.0235 246.974 -142.192 60.4763 27.3075 PRESSAVG: 493760 -59.3644 24.9549 -57.4486 -42.302 61.7979 117.983 -3.43798 81.2965 -3.94581 GPRESSAVG: 493760 -60.1088 30.6319 -57.2479 -33.7263 66.1809 121.737 0.478601 73.9427 -7.95594 TIMING: 493760 CPU: 1575.16, 0.00316401/step Wall: 1575.16, 0.00316401/step, 0.00548428 hours remaining, 238.667969 MB of memory in use. ENERGY: 493760 3982.9482 20552.4666 14539.7009 227.5554 -202967.3629 2908.6604 102.9330 0.0000 52170.7067 -108482.3918 299.8258 -160653.0985 -108111.7601 299.3085 -39.4576 -13.8182 763784.3260 -0.5041 -0.6279 PRESSURE: 493800 149.722 -194.381 111.259 -204.581 288.774 -174.442 133.762 -203.988 -155.383 GPRESSURE: 493800 211.181 -240.861 117.503 -69.6005 272.14 -176.372 155.99 -147.191 -127.991 PRESSAVG: 493800 23.1003 -83.3535 25.6946 -107.409 -3.26282 -13.7009 66.237 -48.1893 -13.8859 GPRESSAVG: 493800 26.6606 -90.4035 25.0338 -106.084 -5.28048 -20.2454 65.3017 -46.7793 -15.2415 TIMING: 493800 CPU: 1575.29, 0.00313369/step Wall: 1575.29, 0.0031337/step, 0.00539692 hours remaining, 238.667969 MB of memory in use. ENERGY: 493800 4003.4825 20710.1589 14532.6581 256.7684 -202727.7285 2842.7074 119.2969 0.0000 51916.8396 -108345.8167 298.3668 -160262.6563 -107983.9570 299.5551 94.3711 118.4434 764562.6758 1.9839 2.0462 PRESSURE: 493840 -126.51 80.4999 -198.385 102.014 17.6854 -34.6243 -189.185 -25.164 19.3867 GPRESSURE: 493840 -67.5749 58.8844 -217.469 59.6586 39.57 -30.8771 -192.898 61.6001 5.04037 PRESSAVG: 493840 27.3276 -121.681 2.765 -117.571 43.4724 -123.492 19.8119 -136.664 -83.0588 GPRESSAVG: 493840 30.1272 -111.409 5.05075 -117.99 42.3257 -122.655 7.74311 -129.039 -83.5809 TIMING: 493840 CPU: 1575.41, 0.00317262/step Wall: 1575.41, 0.00317262/step, 0.0054287 hours remaining, 238.667969 MB of memory in use. ENERGY: 493840 3979.6806 20412.5482 14603.6218 249.2610 -202947.5808 2822.8556 109.0674 0.0000 52340.8777 -108429.6685 300.8037 -160770.5462 -108053.8477 299.5746 -29.8126 -7.6548 764795.9663 -4.0863 -3.7093 PRESSURE: 493880 -140.086 16.5256 65.3763 71.1329 -72.5696 10.1187 30.5636 52.6093 -87.0961 GPRESSURE: 493880 -74.9828 52.8597 106.651 73.1813 -118.533 -14.2455 24.3369 81.2844 -13.8909 PRESSAVG: 493880 -52.735 -53.8879 -19.2321 -16.9846 78.2973 -52.4413 -32.9439 -25.686 5.61171 GPRESSAVG: 493880 -57.247 -58.5293 -25.125 -13.8263 82.1739 -51.2739 -8.0722 -37.4655 7.0939 TIMING: 493880 CPU: 1575.54, 0.00311289/step Wall: 1575.54, 0.00311289/step, 0.00529191 hours remaining, 238.667969 MB of memory in use. ENERGY: 493880 4052.0967 20554.0435 14463.7046 231.8080 -203048.8244 3123.2186 103.3759 0.0000 52085.1991 -108435.3780 299.3344 -160520.5771 -108071.0073 298.7399 -99.9171 -69.1356 765003.0735 10.3913 10.6736 PRESSURE: 493920 -106.302 -28.1214 12.9657 -13.2393 -155.572 -289.592 8.55244 -257.709 -416.26 GPRESSURE: 493920 -150.552 -101.728 -35.2177 -58.3889 -89.483 -225.478 105.72 -346.389 -367.871 PRESSAVG: 493920 103.266 -2.19991 -3.4453 36.2615 104.33 10.401 -22.3288 53.2621 -60.7322 GPRESSAVG: 493920 103.904 -5.4192 -6.86017 24.9409 103.003 9.17904 -38.0855 62.0702 -60.8556 TIMING: 493920 CPU: 1575.66, 0.00312352/step Wall: 1575.66, 0.00312352/step, 0.00527527 hours remaining, 238.667969 MB of memory in use. ENERGY: 493920 3989.3059 20469.4402 14450.5552 253.6621 -202612.7884 2928.3534 129.9533 0.0000 51870.9961 -108520.5222 298.1033 -160391.5183 -108162.5047 299.2049 -226.0446 -202.6354 765351.8667 48.9545 48.6840 PRESSURE: 493960 -426.687 -36.275 281.278 -37.9104 -110.597 93.6979 289.452 89.6417 -40.6683 GPRESSURE: 493960 -299.862 162.096 274.761 67.8296 -137.293 1.71093 181.434 204.295 -59.8963 PRESSAVG: 493960 -71.0949 51.9409 98.0902 52.1336 -16.6509 -43.7153 95.0951 -18.4452 -1.86542 GPRESSAVG: 493960 -74.4858 70.6683 100.534 50.4942 -16.1984 -42.7489 91.9817 -30.4316 2.59816 TIMING: 493960 CPU: 1575.79, 0.00313699/step Wall: 1575.79, 0.00313699/step, 0.00526317 hours remaining, 238.667969 MB of memory in use. ENERGY: 493960 4053.5408 20505.0751 14536.5391 229.2975 -202499.0757 2586.7928 135.0395 0.0000 52103.6755 -108349.1153 299.4405 -160452.7908 -107985.3574 298.0435 -192.6509 -165.6838 765664.3435 -29.8704 -29.3620 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: 494000 382.659 79.327 -43.6054 51.554 106.249 117.874 -9.14937 159.967 58.0672 GPRESSURE: 494000 369.375 -116.56 -46.3073 -41.9112 112.86 255.984 45.1429 26.811 133.562 PRESSAVG: 494000 36.5674 23.7327 45.9951 20.0864 1.72061 71.8821 56.5216 82.5418 1.72892 GPRESSAVG: 494000 32.8401 8.53001 43.6553 24.7176 2.35989 73.762 60.2401 88.8441 2.06863 TIMING: 494000 CPU: 1575.98, 0.00487408/step Wall: 1575.98, 0.00487408/step, 0.00812347 hours remaining, 238.667969 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: 494000 4009.1334 20462.9283 14554.4722 237.7388 -203124.7650 3095.1023 108.3532 0.0000 52239.3486 -108417.6881 300.2203 -160657.0368 -108060.7433 299.8544 182.3252 205.2657 763751.8673 13.3390 12.4229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 494000 PRESSURE: 494040 -229.563 141.57 -76.4768 43.6574 -372.688 -47.7177 -3.84595 39.6121 382.189 GPRESSURE: 494040 -208.022 162.46 -58.5094 151.35 -358.651 -138.87 25.3619 90.9895 432.8 PRESSAVG: 494040 27.7187 68.8054 -60.7755 4.55289 6.25466 -30.7386 -2.15428 34.1726 18.495 GPRESSAVG: 494040 31.5974 71.8776 -57.3429 1.08662 5.457 -25.7984 6.83218 30.2043 16.3843 TIMING: 494040 CPU: 1576.12, 0.00351799/step Wall: 1576.12, 0.00351799/step, 0.00582423 hours remaining, 238.667969 MB of memory in use. ENERGY: 494040 3940.6800 20414.3464 14559.2377 227.7735 -202955.6038 2945.9778 106.1223 0.0000 52260.1146 -108501.3515 300.3396 -160761.4660 -108120.4466 298.9722 -73.3541 -44.6245 764883.9394 17.4894 17.8129 PRESSURE: 494080 -160.328 103.778 37.0464 12.7531 36.0691 42.5568 94.0355 182.07 -230.632 GPRESSURE: 494080 -124.576 79.8431 47.554 -82.581 15.5195 66.345 132.704 166.801 -168.454 PRESSAVG: 494080 -9.20726 68.2899 111.435 -31.4343 -6.96447 15.1978 177.643 146.082 -12.6812 GPRESSAVG: 494080 -7.78872 68.061 110.581 -28.5726 -4.72684 9.38864 165.897 145.376 -17.8221 TIMING: 494080 CPU: 1576.25, 0.00313694/step Wall: 1576.25, 0.00313694/step, 0.00515853 hours remaining, 238.667969 MB of memory in use. ENERGY: 494080 4040.4422 20652.0879 14523.0250 236.7757 -202949.7113 2926.9527 117.6971 0.0000 51970.9625 -108481.7682 298.6778 -160452.7307 -108122.9132 299.4321 -118.2969 -92.5038 765834.6773 -9.6176 -10.1126 PRESSURE: 494120 168.56 -63.6585 -54.4479 -105.579 63.1197 -63.4074 -30.2282 20.5135 320.032 GPRESSURE: 494120 156.283 -52.5555 2.92834 -82.1162 157.904 -89.689 -125.802 58.1881 311.234 PRESSAVG: 494120 19.0549 36.0562 -72.2547 -35.6291 -57.129 -10.4845 -30.3056 93.8585 15.9608 GPRESSAVG: 494120 14.9036 40.0266 -70.0024 -45.4531 -52.4181 -10.3459 -15.2175 102.471 16.7591 TIMING: 494120 CPU: 1576.37, 0.0031048/step Wall: 1576.37, 0.0031048/step, 0.00507118 hours remaining, 238.667969 MB of memory in use. ENERGY: 494120 3974.8609 20563.5499 14547.6510 257.2617 -203028.9373 3100.1762 119.6243 0.0000 52104.7935 -108361.0198 299.4470 -160465.8133 -107995.5208 298.9038 183.9039 208.4736 765649.0736 -7.3711 -6.9185 PRESSURE: 494160 -143.286 -55.1141 -196.379 -67.228 -138.708 -71.0673 -173.529 -74.4214 -283.267 GPRESSURE: 494160 -114.834 -83.8078 -121.785 -46.0496 -155.559 -89.5744 -119.393 -148.242 -223.142 PRESSAVG: 494160 -26.7634 38.8559 -38.8575 21.8355 27.0348 -65.5744 -15.7739 -17.0923 -25.1009 GPRESSAVG: 494160 -21.7358 43.2246 -43.8738 34.5549 18.5024 -65.1572 -27.0535 -17.4603 -22.139 TIMING: 494160 CPU: 1576.5, 0.00311484/step Wall: 1576.5, 0.00311484/step, 0.00505296 hours remaining, 238.667969 MB of memory in use. ENERGY: 494160 4075.3674 20493.4804 14562.7145 246.9536 -202951.4958 2936.5164 113.6567 0.0000 52158.4333 -108364.3734 299.7552 -160522.8067 -108010.6364 299.4168 -188.4200 -164.5119 766122.7721 -8.2765 -8.4575 PRESSURE: 494200 16.3549 117.054 -15.0477 81.3385 218.867 121.302 95.9149 48.6577 300.986 GPRESSURE: 494200 92.2721 117.222 -58.9966 17.1289 262.709 107.944 88.5709 108.01 261.859 PRESSAVG: 494200 -26.594 98.6653 -31.2037 73.1283 75.1833 176.018 39.9225 131.508 87.441 GPRESSAVG: 494200 -30.5256 92.9951 -31.4064 62.5648 81.4592 181.861 44.4951 127.496 86.7137 TIMING: 494200 CPU: 1576.63, 0.00322026/step Wall: 1576.63, 0.00322025/step, 0.00518818 hours remaining, 238.667969 MB of memory in use. ENERGY: 494200 3998.4401 20640.8591 14519.6361 263.0427 -202988.5408 3125.7732 117.6752 0.0000 51889.7018 -108433.4127 298.2108 -160323.1145 -108069.4725 299.8119 178.7361 205.6132 765270.3819 45.3434 45.8824 PRESSURE: 494240 -15.6116 39.4401 -260.317 -1.97463 122.348 21.8321 -169.675 -39.3588 -181.366 GPRESSURE: 494240 26.4132 26.055 -243.844 76.3337 124.813 -6.12816 -225.461 33.9028 -139.9 PRESSAVG: 494240 -5.56426 -15.6883 -134.774 -54.0465 105.11 128.225 -25.8923 44.1892 59.4912 GPRESSAVG: 494240 -2.27561 -5.82654 -128.482 -43.4601 95.8371 116.859 -24.9589 33.7812 64.5509 TIMING: 494240 CPU: 1576.75, 0.0031528/step Wall: 1576.75, 0.00315281/step, 0.00504449 hours remaining, 238.667969 MB of memory in use. ENERGY: 494240 4006.4390 20465.9360 14500.9596 253.9615 -202975.6691 3103.6113 109.6420 0.0000 52173.3124 -108361.8073 299.8407 -160535.1197 -107997.2243 299.0359 -24.8766 3.7757 765654.6798 53.0123 52.7041 PRESSURE: 494280 -6.83311 123.358 11.6714 93.2134 -56.998 -3.81525 17.5488 -57.9931 318.09 GPRESSURE: 494280 -39.24 10.8915 33.4574 -3.95203 54.3351 -27.7693 -32.6598 116.245 301.636 PRESSAVG: 494280 -74.9734 88.7526 -89.7368 49.1896 65.0592 -41.9299 -39.2589 -102.193 47.2639 GPRESSAVG: 494280 -80.1449 76.1762 -93.1192 49.247 77.494 -33.2833 -46.8114 -95.0039 41.3495 TIMING: 494280 CPU: 1576.88, 0.00313494/step Wall: 1576.88, 0.00313494/step, 0.00498107 hours remaining, 238.667969 MB of memory in use. ENERGY: 494280 3909.3819 20487.4352 14496.1093 246.3223 -202648.0132 2938.2884 103.2791 0.0000 52102.7168 -108364.4803 299.4350 -160467.1970 -107996.0236 299.4828 84.7531 105.5771 765792.7763 12.4499 12.8995 PRESSURE: 494320 -325.154 -144.581 160.181 -137.387 7.75952 108.943 75.8795 67.2783 107.308 GPRESSURE: 494320 -253.118 -46.7744 229.879 1.86379 -68.7978 20.4154 15.4055 28.0332 189.921 PRESSAVG: 494320 10.5241 -45.8856 54.388 -51.9469 -70.9589 -30.3736 15.604 -81.653 1.19284 GPRESSAVG: 494320 13.6016 -37.5706 58.0751 -57.6645 -83.25 -32.3116 21.0668 -74.8156 8.57052 TIMING: 494320 CPU: 1577, 0.00316282/step Wall: 1577, 0.00316282/step, 0.00499022 hours remaining, 238.667969 MB of memory in use. ENERGY: 494320 3995.7886 20653.6626 14508.5168 250.3920 -203093.8437 3233.9449 108.0984 0.0000 52132.5535 -108210.8869 299.6065 -160343.4404 -107844.4048 299.7300 -70.0286 -43.9984 764754.0795 -19.7473 -20.3593 PRESSURE: 494360 117.189 -115.883 91.6065 -88.6453 -18.5713 -201.667 4.69814 -194.468 -192.381 GPRESSURE: 494360 73.1308 -214.233 195.027 -141.829 79.8349 -115.596 28.0781 -118.139 -166.446 PRESSAVG: 494360 28.0894 -116.057 192.505 -98.4303 -76.5447 1.18465 101.686 -19.0733 -2.30494 GPRESSAVG: 494360 32.7228 -125.872 189.071 -102.78 -67.7172 3.29513 104.351 -15.7514 -13.3486 TIMING: 494360 CPU: 1577.13, 0.00313265/step Wall: 1577.13, 0.00313265/step, 0.00490781 hours remaining, 238.667969 MB of memory in use. ENERGY: 494360 4044.9126 20606.7332 14543.3173 237.7461 -203031.6328 3167.1708 108.6031 0.0000 52106.1709 -108216.9790 299.4549 -160323.1499 -107857.3401 299.8980 -31.2545 -4.4935 765649.0278 -16.9201 -16.1143 PRESSURE: 494400 1.11552 127.353 12.2603 112.067 -173.928 177.66 -50.4094 172.6 -63.4851 GPRESSURE: 494400 -48.875 102.358 46.2419 162.926 -176.954 140.912 -9.70183 164.927 64.927 PRESSAVG: 494400 119.59 -88.842 90.5763 -72.7575 14.7876 99.8428 17.3478 109.492 -4.64472 GPRESSAVG: 494400 112.232 -91.8749 88.0824 -56.5782 12.2938 96.9053 11.4989 99.3215 4.44607 TIMING: 494400 CPU: 1577.26, 0.00314416/step Wall: 1577.26, 0.00314417/step, 0.00489092 hours remaining, 238.667969 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: 494400 3991.0620 20586.9361 14572.6306 244.1350 -202818.8319 3000.5331 111.4125 0.0000 52088.0068 -108224.1158 299.3505 -160312.1226 -107866.0408 299.9333 -78.7658 -53.6341 766280.1981 43.2441 42.9907 PRESSURE: 494440 -133.754 7.79668 220.856 -22.2622 218.17 -21.4756 168.637 -29.4649 159.855 GPRESSURE: 494440 -97.56 -11.7733 217.131 -59.5886 234.229 -43.2119 158.777 42.8 189.492 PRESSAVG: 494440 -13.8547 48.2415 -50.292 17.1696 42.665 67.2217 -110.634 62.8225 -19.0174 GPRESSAVG: 494440 -8.51177 61.2975 -46.789 4.33835 39.0535 63.7656 -103.622 78.3863 -20.5325 TIMING: 494440 CPU: 1577.38, 0.00312322/step Wall: 1577.38, 0.00312321/step, 0.00482363 hours remaining, 238.667969 MB of memory in use. ENERGY: 494440 3979.9828 20581.7012 14513.2109 237.2244 -202972.1244 3197.3261 112.6192 0.0000 52134.3321 -108215.7276 299.6167 -160350.0598 -107860.2860 299.5120 81.4238 108.7203 764909.0670 3.2643 3.3364 PRESSURE: 494480 186.417 -51.5727 -43.3982 -31.2966 -164.775 175.546 -54.9265 154.599 87.2153 GPRESSURE: 494480 159.234 17.604 -100.819 -48.4183 -79.4509 124.576 -81.2157 237.987 129.331 PRESSAVG: 494480 39.6402 -88.6024 20.7625 -96.9204 -33.9074 61.0449 -4.67694 40.9207 -39.9596 GPRESSAVG: 494480 38.2902 -92.9085 15.6249 -90.7024 -30.7854 60.3616 -1.4035 26.7031 -43.1123 TIMING: 494480 CPU: 1577.51, 0.00316781/step Wall: 1577.51, 0.00316781/step, 0.0048573 hours remaining, 238.667969 MB of memory in use. ENERGY: 494480 3953.1524 20597.1086 14612.0214 262.6654 -202906.0165 3015.7541 111.2223 0.0000 52102.5673 -108251.5249 299.4342 -160354.0922 -107886.7026 300.4159 36.2859 69.7046 765907.3487 -11.4089 -11.8692 PRESSURE: 494520 -44.1806 54.4788 7.16511 82.6254 179.938 -184.625 -34.8788 -214.085 -14.4035 GPRESSURE: 494520 39.8331 -20.9079 75.6984 118.395 170.702 -161.125 -113.827 -83.739 -13.842 PRESSAVG: 494520 62.311 -77.3216 -22.7517 -51.6558 -69.3924 15.1207 -55.2117 -0.487784 10.7306 GPRESSAVG: 494520 60.2248 -87.1106 -29.0202 -44.1758 -67.7523 17.7224 -61.166 2.75463 11.2859 TIMING: 494520 CPU: 1577.63, 0.0031448/step Wall: 1577.63, 0.0031448/step, 0.00478708 hours remaining, 238.667969 MB of memory in use. ENERGY: 494520 3967.0691 20441.3491 14454.2542 245.0682 -202748.4262 2858.9797 102.6190 0.0000 52418.7548 -108260.3321 301.2513 -160679.0869 -107890.8621 300.0592 40.4514 65.5644 765315.8242 1.2164 1.2528 PRESSURE: 494560 -109.117 -85.944 192.717 -69.7094 -153.415 123.029 193.216 141.678 22.2473 GPRESSURE: 494560 -133.092 -49.524 230.483 -23.1713 -97.6649 -38.3143 42.8549 135.482 79.8298 PRESSAVG: 494560 43.3141 32.7291 61.8769 54.3167 -66.8602 38.1448 44.0844 24.3518 -31.6056 GPRESSAVG: 494560 44.4821 44.0527 72.8607 47.668 -70.1648 33.5801 40.856 27.7826 -30.4962 TIMING: 494560 CPU: 1577.76, 0.00313633/step Wall: 1577.76, 0.00313633/step, 0.00473934 hours remaining, 238.667969 MB of memory in use. ENERGY: 494560 4076.7337 20579.7270 14489.4902 234.9340 -202435.1117 2685.9060 110.3023 0.0000 52038.9858 -108219.0327 299.0688 -160258.0185 -107853.8736 300.1126 -80.0951 -50.3092 764847.6185 -18.3839 -18.7263 PRESSURE: 494600 327.967 80.3763 25.8607 131.074 207.828 -291.34 -16.8176 -274.544 520.099 GPRESSURE: 494600 323.457 90.7624 -34.4392 219.709 225.486 -231.312 27.3364 -255.632 594.76 PRESSAVG: 494600 -0.534336 -95.2374 43.5842 -57.0152 18.3889 -68.6812 16.3872 -43.8763 27.598 GPRESSAVG: 494600 1.8146 -100.573 36.2567 -56.6312 14.4595 -59.4973 27.1071 -46.3031 29.4178 TIMING: 494600 CPU: 1577.88, 0.00314746/step Wall: 1577.88, 0.00314747/step, 0.0047212 hours remaining, 238.667969 MB of memory in use. ENERGY: 494600 3966.9404 20304.3040 14551.2906 253.7739 -202584.3062 2869.8504 108.4962 0.0000 52262.3193 -108267.3313 300.3523 -160529.6506 -107890.0709 299.7824 351.9645 381.2343 763849.8726 15.1509 15.2306 PRESSURE: 494640 116.917 14.1492 6.17996 51.4984 -9.92111 59.415 14.5298 55.2648 -182.696 GPRESSURE: 494640 98.1105 73.4232 -90.7108 -16.9453 127.323 84.8713 30.3042 -17.1492 -216.955 PRESSAVG: 494640 0.164756 -22.1113 32.302 22.5473 -48.3892 -28.1134 10.5448 -15.739 8.0569 GPRESSAVG: 494640 -1.93144 -18.3281 38.2799 19.5122 -45.0209 -26.8014 5.1252 -20.6917 6.49357 TIMING: 494640 CPU: 1578.01, 0.00311255/step Wall: 1578.01, 0.00311255/step, 0.00463424 hours remaining, 238.667969 MB of memory in use. ENERGY: 494640 4019.6371 20356.3906 14501.2534 253.5147 -202648.7714 3085.1802 110.2262 0.0000 51947.8215 -108374.7477 298.5448 -160322.5693 -107999.0318 298.8500 -25.2331 2.8262 765616.0668 -13.3892 -13.4863 PRESSURE: 494680 -157.931 -57.5344 -78.3703 -15.621 16.8699 -43.8111 -67.6573 -21.7685 -17.5902 GPRESSURE: 494680 -33.1964 -89.5226 -67.4997 43.9501 -33.9041 -31.9701 -70.9811 -70.3621 -29.2803 PRESSAVG: 494680 -62.6979 -60.4196 -30.9744 -24.732 -22.428 26.6831 -24.8965 19.8731 -18.2021 GPRESSAVG: 494680 -61.6818 -63.286 -24.5839 -27.9529 -16.0218 29.3074 -31.1057 18.4925 -25.2517 TIMING: 494680 CPU: 1578.13, 0.00315292/step Wall: 1578.13, 0.00315292/step, 0.00465931 hours remaining, 238.667969 MB of memory in use. ENERGY: 494680 3921.7845 20351.3168 14490.9158 255.7870 -202570.0706 2869.8252 115.7121 0.0000 52030.3425 -108534.3867 299.0191 -160564.7292 -108168.4236 299.2726 -52.8836 -32.1270 766209.6473 -34.4427 -34.3184 PRESSURE: 494720 -45.5313 -53.7238 98.6377 -41.3803 134.53 55.0416 108.646 121.039 102.528 GPRESSURE: 494720 -30.15 -43.2087 148.07 -44.6554 134.958 -14.4474 198.604 91.7456 153.278 PRESSAVG: 494720 -26.2402 -34.4509 148.994 -0.692948 -78.4519 -150.727 168.339 -87.588 2.39442 GPRESSAVG: 494720 -19.3101 -31.6455 149.18 5.28752 -89.6457 -160.644 173.354 -90.0099 5.52519 TIMING: 494720 CPU: 1578.26, 0.00316508/step Wall: 1578.26, 0.00316508/step, 0.00464212 hours remaining, 238.667969 MB of memory in use. ENERGY: 494720 4002.7295 20588.4630 14496.2422 231.1793 -202871.9444 2894.5711 114.1755 0.0000 51912.9589 -108631.6248 298.3445 -160544.5837 -108265.4510 298.5600 63.8422 86.0287 764347.6607 -34.0992 -34.4768 PRESSURE: 494760 100.731 -23.0655 -117.734 -42.027 131.785 -172.014 -161.892 -240.902 244.581 GPRESSURE: 494760 48.5711 -62.3228 -219.301 -56.1531 193.872 -179.993 -79.5634 -125.539 315.639 PRESSAVG: 494760 -87.4991 32.9118 20.8996 26.6844 218.777 -65.7669 -0.117397 -66.9361 -0.212466 GPRESSAVG: 494760 -101.346 30.2263 15.1488 17.8191 226.411 -60.565 -11.6331 -62.9868 6.64108 TIMING: 494760 CPU: 1578.39, 0.0031207/step Wall: 1578.39, 0.0031207/step, 0.00454235 hours remaining, 238.667969 MB of memory in use. ENERGY: 494760 4020.4709 20528.2872 14497.0240 261.5622 -202835.3740 2936.0262 117.0664 0.0000 51831.3394 -108643.5977 297.8754 -160474.9371 -108283.1181 298.0167 159.0324 186.0273 763894.2454 43.6886 43.9020 PRESSURE: 494800 -268.257 235.796 -48.69 193.05 604.032 42.979 -37.7389 -34.7272 12.0515 GPRESSURE: 494800 -157.412 266.569 -88.2653 302.534 598.808 67.2606 -68.2776 -45.933 16.2841 PRESSAVG: 494800 -144.441 91.1341 -5.14673 58.2496 183.449 13.792 -28.0523 -69.7044 -60.7856 GPRESSAVG: 494800 -138.366 95.5817 -4.82412 67.8405 179.43 4.33589 -27.1902 -57.0676 -62.5102 TIMING: 494800 CPU: 1578.51, 0.0031173/step Wall: 1578.51, 0.0031173/step, 0.00450276 hours remaining, 238.667969 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: 494800 3933.4194 20480.2373 14505.5708 253.6293 -202845.8649 2831.2486 112.7512 0.0000 52085.1343 -108643.8741 299.3340 -160729.0084 -108276.4514 298.9268 115.9420 152.5599 764590.1617 -7.2594 -7.1486 PRESSURE: 494840 21.6779 66.9472 -173.594 -10.2367 -125.9 55.044 -88.0735 -45.2861 206.201 GPRESSURE: 494840 -46.1616 -29.0535 -212.864 4.72673 44.0931 81.408 -2.43516 67.6415 182.802 PRESSAVG: 494840 -108.865 105.082 -7.41242 44.4658 109.66 51.6394 51.9419 -35.994 -6.39973 GPRESSAVG: 494840 -114.67 101.328 -6.26713 39.9316 117.668 56.9705 56.8087 -40.5813 -8.52779 TIMING: 494840 CPU: 1578.64, 0.00312032/step Wall: 1578.64, 0.00312032/step, 0.00447245 hours remaining, 238.667969 MB of memory in use. ENERGY: 494840 3967.0857 20369.8936 14495.0429 240.5960 -203108.3259 3161.3723 117.8041 0.0000 52077.7253 -108678.8060 299.2914 -160756.5313 -108321.2525 299.2732 33.9929 60.2446 764992.1378 -1.8682 -1.8433 PRESSURE: 494880 -292.651 -323.09 -122.615 -358.147 290.375 20.1504 -112.586 -73.4979 -152.326 GPRESSURE: 494880 -183.589 -305.96 -100.703 -193.323 261.155 -8.50053 -126.594 78.5695 -155.229 PRESSAVG: 494880 -72.0622 -82.3877 -78.3121 -139.772 115.108 73.0377 -28.6176 -33.9718 1.97506 GPRESSAVG: 494880 -66.0272 -75.5726 -74.2722 -138.291 106.829 67.152 -28.9818 -39.5363 5.33227 TIMING: 494880 CPU: 1578.76, 0.00312857/step Wall: 1578.76, 0.00312857/step, 0.00444952 hours remaining, 238.667969 MB of memory in use. ENERGY: 494880 4039.6636 20631.8358 14457.7268 220.7010 -202893.9890 2940.9743 106.2705 0.0000 51829.4004 -108667.4165 297.8643 -160496.8169 -108305.8266 299.3008 -51.5343 -25.8875 765520.8082 15.0070 15.3781 PRESSURE: 494920 36.8008 335.401 163.716 312.466 564.114 82.7729 177.797 38.3208 -314.822 GPRESSURE: 494920 92.3352 235.03 208.964 213.222 565.828 89.3364 76.1533 25.2882 -281.906 PRESSAVG: 494920 -3.33614 70.3423 9.40768 44.3144 79.2096 58.8654 26.4513 -17.5464 -18.317 GPRESSAVG: 494920 -4.91635 66.2132 10.551 39.9121 81.5237 56.5522 11.9267 -18.4699 -18.1493 TIMING: 494920 CPU: 1578.88, 0.0030855/step Wall: 1578.88, 0.0030855/step, 0.00435398 hours remaining, 238.667969 MB of memory in use. ENERGY: 494920 3957.1637 20601.5576 14483.2830 248.8928 -203141.0973 3033.4813 104.3827 0.0000 51832.0129 -108880.3232 297.8793 -160712.3361 -108520.4109 298.4657 95.3645 125.4188 765205.9931 19.1855 19.4860 PRESSURE: 494960 -275.371 -105.576 155.792 -84.6088 -310.837 -25.2846 155.889 -104.948 118.702 GPRESSURE: 494960 -161.264 23.0551 146.99 86.7751 -298.8 -1.718 71.9217 -92.7235 61.4505 PRESSAVG: 494960 16.4339 -5.7287 23.7022 -9.24331 -6.38884 0.244056 35.0887 -55.7878 37.4162 GPRESSAVG: 494960 16.6263 -7.37313 14.4941 -1.9442 -5.33419 11.8376 55.7822 -51.6772 35.7229 TIMING: 494960 CPU: 1579.01, 0.00311344/step Wall: 1579.01, 0.00311344/step, 0.00435881 hours remaining, 238.667969 MB of memory in use. ENERGY: 494960 4024.4732 20461.3179 14467.7126 230.2165 -202914.5131 2742.3385 114.6276 0.0000 52058.0955 -108815.7313 299.1786 -160873.8268 -108448.1177 298.2865 -155.8353 -132.8714 767183.6391 15.8204 15.6717 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: 495000 427.58 115.501 -36.3928 208.515 285.714 -7.47534 -59.6632 -34.0499 183.149 GPRESSURE: 495000 337.383 -3.12634 -71.9229 225.808 383.107 22.0514 6.58069 26.1582 272.228 PRESSAVG: 495000 -10.5465 27.5911 30.1441 90.2932 -40.6188 11.9341 21.1849 -48.6331 13.9695 GPRESSAVG: 495000 -10.2915 30.264 28.3292 86.1348 -36.3298 18.3655 15.312 -55.4362 9.07 TIMING: 495000 CPU: 1579.15, 0.00365214/step Wall: 1579.15, 0.00365214/step, 0.00507242 hours remaining, 238.667969 MB of memory in use. ENERGY: 495000 4001.9639 20502.2992 14444.9897 257.6190 -203566.0690 3420.2777 125.2896 0.0000 51961.8216 -108851.8084 298.6253 -160813.6299 -108502.8368 298.6618 298.8143 330.9060 764911.6032 -12.3986 -12.5171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 PRESSURE: 495040 -64.4404 -22.6311 -155.552 46.3998 368.329 -10.6247 -179.347 -47.5153 178.888 GPRESSURE: 495040 -54.9597 -103.743 -77.9904 -29.3701 400.964 8.00632 -234.195 -30.8807 201.979 PRESSAVG: 495040 64.2751 12.293 -79.1828 98.7811 59.3976 56.926 -115.615 36.1915 -46.1824 GPRESSAVG: 495040 60.8309 21.6896 -75.4905 101.111 53.2799 45.8936 -108.443 38.964 -38.0378 TIMING: 495040 CPU: 1579.28, 0.00315455/step Wall: 1579.28, 0.00315455/step, 0.00434627 hours remaining, 238.667969 MB of memory in use. ENERGY: 495040 3971.7454 20324.1251 14455.0965 232.5748 -202918.9668 3011.1235 122.7585 0.0000 52049.4820 -108752.0611 299.1291 -160801.5430 -108396.6803 298.5054 160.9254 182.6612 764424.1617 25.8301 25.3576 PRESSURE: 495080 60.2535 172.568 -11.1028 194.399 -10.1606 124.704 -4.50425 99.1417 -570.181 GPRESSURE: 495080 121.579 94.5328 -21.2641 208.822 22.9105 41.9276 12.7824 58.3712 -589.445 PRESSAVG: 495080 -145.192 13.5311 -75.7046 54.6289 111.066 -5.59267 -76.1754 -46.9891 11.0183 GPRESSAVG: 495080 -139.085 10.9302 -73.0513 50.9425 116.017 -5.7769 -85.5365 -32.6022 -0.864143 TIMING: 495080 CPU: 1579.4, 0.00308864/step Wall: 1579.4, 0.00308864/step, 0.00422114 hours remaining, 238.667969 MB of memory in use. ENERGY: 495080 4061.8106 20470.3841 14526.7258 249.4023 -203189.1988 3016.2868 116.0018 0.0000 52030.1237 -108718.4637 299.0178 -160748.5873 -108360.0621 298.7722 -173.3625 -148.3185 763432.3703 -7.7024 -7.9774 PRESSURE: 495120 11.8195 40.5679 -195.395 51.5455 177.202 84.4628 -196.512 89.9107 256.814 GPRESSURE: 495120 74.507 28.4726 -148.623 105.075 231.484 51.7749 -331.451 140.536 225.907 PRESSAVG: 495120 96.0953 3.37515 -140.655 19.17 51.4218 -11.0126 -146.324 -27.6903 -58.5088 GPRESSAVG: 495120 91.5302 0.308421 -140.726 20.2781 45.7514 -14.335 -142.283 -39.2034 -47.8461 TIMING: 495120 CPU: 1579.53, 0.00313312/step Wall: 1579.53, 0.00313313/step, 0.00424713 hours remaining, 238.667969 MB of memory in use. ENERGY: 495120 3968.1120 20431.7188 14530.2754 225.5682 -203513.1994 3311.5557 119.3657 0.0000 52041.9677 -108884.6358 299.0859 -160926.6035 -108535.8499 299.3846 148.6117 177.2993 763777.5432 29.6694 29.8118 PRESSURE: 495160 107.216 -115.359 -25.7417 -107.509 -129.694 171.133 -36.2398 293.22 71.11 GPRESSURE: 495160 15.0544 -130.865 8.17777 -27.8986 -55.184 163.179 -12.5199 231.223 158.223 PRESSAVG: 495160 -48.0853 -28.2809 -135.682 -16.4598 38.9422 -19.2167 -139.535 59.3497 53.4626 GPRESSAVG: 495160 -46.5608 -37.8526 -134.185 -5.31213 43.6313 -7.37615 -147.018 56.0427 46.435 TIMING: 495160 CPU: 1579.65, 0.00309765/step Wall: 1579.65, 0.00309765/step, 0.00416462 hours remaining, 238.667969 MB of memory in use. ENERGY: 495160 3965.5009 20328.7856 14515.1393 240.6854 -203302.9275 3169.3430 110.9091 0.0000 52052.8524 -108919.7118 299.1485 -160972.5642 -108551.9932 298.4857 16.2106 39.3646 764287.5654 14.7732 14.5019 PRESSURE: 495200 374.77 168.221 14.6257 147.455 7.77137 -3.85264 4.14455 116.685 196.126 GPRESSURE: 495200 426.82 92.8617 -0.93287 157.311 73.0601 -125.466 65.9465 138.148 165.484 PRESSAVG: 495200 -7.7786 -23.693 37.7147 -28.2433 49.2576 -28.1889 10.7327 99.5997 20.0624 GPRESSAVG: 495200 -9.29904 -27.7634 32.8518 -25.7148 47.4461 -42.803 15.9122 107.013 23.1036 TIMING: 495200 CPU: 1579.78, 0.00315247/step Wall: 1579.78, 0.00315247/step, 0.00420329 hours remaining, 238.667969 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: 495200 4021.2951 20441.6565 14499.2692 238.4794 -203486.5175 3417.5459 112.9863 0.0000 51894.6218 -108860.6632 298.2391 -160755.2850 -108490.3003 298.6002 192.8889 221.7879 763190.8913 20.5138 20.4169 PRESSURE: 495240 72.4212 -70.8411 -97.9808 -105.763 328.786 -238.069 -12.3423 -179.578 191.441 GPRESSURE: 495240 63.4351 -92.9241 -54.4057 -8.85102 475.884 -265.525 17.1196 -149.166 137.261 PRESSAVG: 495240 -67.9132 -9.35585 -19.1832 -40.8452 62.1316 -124.808 25.7594 -29.6284 -91.0028 GPRESSAVG: 495240 -61.454 -5.1721 -24.9526 -50.9831 63.2189 -118.722 32.1375 -31.2216 -97.9882 TIMING: 495240 CPU: 1579.9, 0.00313079/step Wall: 1579.9, 0.00313079/step, 0.0041396 hours remaining, 238.667969 MB of memory in use. ENERGY: 495240 3983.0843 20342.9607 14520.5040 238.0863 -202976.9669 2899.7855 119.1667 0.0000 51982.0598 -108891.3196 298.7416 -160873.3794 -108519.4612 298.4796 197.5494 225.5265 764038.1386 -32.2614 -32.0744 PRESSURE: 495280 98.8871 -44.1855 -197.033 -78.5548 343.628 -24.0454 -96.1815 -54.8542 175.024 GPRESSURE: 495280 218.426 -72.0163 -301.704 -62.4961 447.925 -9.25848 -28.1785 -172.067 64.5232 PRESSAVG: 495280 -59.2316 17.9577 -91.9332 -16.2126 193.441 -21.7332 10.0347 -24.3685 -23.02 GPRESSAVG: 495280 -63.2693 21.1048 -91.7312 -15.0223 194.369 -15.2301 4.70154 -40.8983 -20.4535 TIMING: 495280 CPU: 1580.03, 0.00313245/step Wall: 1580.03, 0.00313245/step, 0.00410699 hours remaining, 238.667969 MB of memory in use. ENERGY: 495280 4036.9832 20411.3027 14504.0988 233.9399 -203602.1973 3397.3311 115.6681 0.0000 52010.2253 -108892.6482 298.9035 -160902.8735 -108529.7221 298.1984 205.8463 243.6247 762829.2645 37.0633 36.8820 PRESSURE: 495320 45.6692 -29.6138 -111.542 -49.8111 55.7258 3.42856 -67.4902 -37.2834 60.2947 GPRESSURE: 495320 73.1458 -123.576 -90.601 22.0483 148.365 111.282 26.0869 -106.014 8.75268 PRESSAVG: 495320 -125.105 69.3837 -66.1649 34.9525 78.644 -122.911 15.4027 -153.338 -1.92057 GPRESSAVG: 495320 -122.436 67.4966 -58.7465 30.949 75.9889 -125.82 14.047 -144.261 -2.50204 TIMING: 495320 CPU: 1580.16, 0.00318669/step Wall: 1580.16, 0.00318669/step, 0.00414269 hours remaining, 238.667969 MB of memory in use. ENERGY: 495320 4022.2132 20373.6142 14543.1910 248.7380 -203412.7769 3203.0671 117.0086 0.0000 52026.3006 -108878.6440 298.9959 -160904.9447 -108514.0434 298.7457 53.8966 76.7545 763716.2585 -16.1273 -16.3165 PRESSURE: 495360 -92.191 -34.5069 -44.795 -24.4966 -299.066 -150.288 -43.9312 -214.753 -130.902 GPRESSURE: 495360 -72.5049 40.6492 -42.8098 -25.3764 -264.423 -140.306 -20.8535 -202.613 -99.3124 PRESSAVG: 495360 39.1973 -14.2608 -46.3353 -18.8854 -14.3893 -20.3956 -26.9659 -77.7804 19.4781 GPRESSAVG: 495360 35.1027 -9.31549 -49.9373 -9.53988 -15.1619 -22.3683 -20.7865 -71.7736 22.9451 TIMING: 495360 CPU: 1580.28, 0.00313539/step Wall: 1580.28, 0.00313539/step, 0.00404117 hours remaining, 238.667969 MB of memory in use. ENERGY: 495360 3977.2247 20455.4428 14521.6035 252.1102 -203442.2111 3139.7556 109.2951 0.0000 52043.9759 -108942.8033 299.0974 -160986.7792 -108581.4550 298.9177 -174.0531 -145.4135 764061.0537 14.7621 14.2953 PRESSURE: 495400 155.896 126.742 -268.152 170.467 403.534 -32.4921 -251.414 -28.5463 120.39 GPRESSURE: 495400 98.0975 60.083 -328.484 117.912 438.786 51.7707 -206.349 1.64456 210.15 PRESSAVG: 495400 18.5592 61.5691 -68.5788 97.8678 61.4854 -60.7339 -62.8288 -88.6294 -2.03427 GPRESSAVG: 495400 25.2057 50.2382 -64.2837 86.8394 56.2944 -57.3315 -61.7781 -85.0612 -2.12656 TIMING: 495400 CPU: 1580.41, 0.00314755/step Wall: 1580.41, 0.00314755/step, 0.00402187 hours remaining, 238.667969 MB of memory in use. ENERGY: 495400 3915.3816 20361.4294 14608.5563 265.1792 -203636.4398 3167.6816 107.8190 0.0000 52264.0567 -108946.3358 300.3623 -161210.3926 -108583.1256 298.3788 226.6067 249.0114 763055.4208 26.0035 26.4578 PRESSURE: 495440 322.236 70.5928 79.0284 105.164 144.581 47.1325 112.904 50.6559 -155.183 GPRESSURE: 495440 330.516 84.5717 209.794 233.261 167.561 -7.9735 -36.4074 -44.8357 -113.226 PRESSAVG: 495440 10.6341 66.1664 -64.2386 107.75 99.6195 40.2398 -37.3506 42.8261 -55.3976 GPRESSAVG: 495440 2.87133 83.5103 -60.5796 109.661 107.771 39.8627 -52.0753 29.2095 -55.4895 TIMING: 495440 CPU: 1580.54, 0.00317564/step Wall: 1580.54, 0.00317564/step, 0.00402248 hours remaining, 238.667969 MB of memory in use. ENERGY: 495440 4045.1909 20425.1920 14568.0073 233.2825 -203139.2671 3059.7273 114.0067 0.0000 51690.2295 -109003.6309 297.0645 -160693.8604 -108648.4803 298.7716 103.8782 128.2837 764802.6836 18.2853 18.3843 PRESSURE: 495480 0.0500653 -112.76 -68.4254 -93.0541 64.678 52.431 -78.7556 52.955 216.42 GPRESSURE: 495480 68.6474 -92.313 -124.907 -84.8385 136.131 130.398 -76.671 30.9439 143.677 PRESSAVG: 495480 21.4208 68.8717 16.5583 95.9228 -77.0112 22.7746 21.3913 23.6665 54.9649 GPRESSAVG: 495480 26.8253 53.1104 7.39885 100.87 -78.8625 16.34 39.5846 38.404 52.028 TIMING: 495480 CPU: 1580.66, 0.00312713/step Wall: 1580.66, 0.00312713/step, 0.00392628 hours remaining, 238.667969 MB of memory in use. ENERGY: 495480 3998.7455 20367.3566 14528.5730 266.0305 -203252.6107 3169.1969 113.9058 0.0000 51881.7695 -108927.0329 298.1652 -160808.8024 -108569.5232 298.0702 93.7160 116.1520 764857.5928 -0.2085 -0.0031 PRESSURE: 495520 -125.515 -265.895 86.0197 -245.221 -207.007 242.926 109.606 259.792 -214.158 GPRESSURE: 495520 -167.31 -174.703 83.9863 -191.74 -125.108 266.844 180.769 275.688 -180.445 PRESSAVG: 495520 24.8172 -145.372 19.2494 -116.747 15.9285 18.2608 25.3633 19.6657 -5.98661 GPRESSAVG: 495520 17.35 -131.645 18.1363 -117.016 17.0173 20.4728 21.0485 10.176 0.144598 TIMING: 495520 CPU: 1580.79, 0.00314068/step Wall: 1580.79, 0.00314068/step, 0.0039084 hours remaining, 238.667969 MB of memory in use. ENERGY: 495520 4116.8016 20554.7267 14525.0609 269.6149 -203150.7033 2995.4215 111.5423 0.0000 51608.8859 -108968.6496 296.5970 -160577.5354 -108607.6369 298.3667 -182.2268 -157.6209 765129.1709 11.5863 11.5040 PRESSURE: 495560 -116.147 -244.71 -126.606 -217.114 13.7208 -10.6587 -108.125 39.6208 -5.45911 GPRESSURE: 495560 -71.4589 -164.09 -151.001 -305.533 9.96537 -9.72349 -119.284 -28.5356 31.6035 PRESSAVG: 495560 2.55632 -47.1606 -7.28448 -31.5172 32.8543 -23.679 12.141 10.3974 55.391 GPRESSAVG: 495560 10.9057 -46.0498 -0.92515 -36.7359 26.3006 -33.747 10.4533 18.6639 51.894 TIMING: 495560 CPU: 1580.91, 0.00311607/step Wall: 1580.91, 0.00311608/step, 0.00384316 hours remaining, 238.667969 MB of memory in use. ENERGY: 495560 4018.4889 20557.0844 14511.5983 246.4525 -203558.0686 3166.5949 109.5470 0.0000 51997.2408 -108951.0617 298.8289 -160948.3025 -108587.6590 298.4630 -35.9618 -9.9633 763473.3604 30.2672 29.7001 PRESSURE: 495600 176.136 -39.8184 78.7045 7.59483 157.885 -68.2086 77.4517 -6.04038 41.6244 GPRESSURE: 495600 193.719 -105.087 247.89 17.809 205.824 -78.2764 144.708 -129.105 76.3003 PRESSAVG: 495600 84.8112 -12.2471 -53.4339 26.8037 7.45532 -3.21597 -34.8449 57.9889 52.1394 GPRESSAVG: 495600 71.3352 -19.2043 -59.5813 23.5643 21.276 13.8276 -35.9991 38.2841 51.8842 TIMING: 495600 CPU: 1581.04, 0.00314349/step Wall: 1581.04, 0.00314349/step, 0.00384205 hours remaining, 238.667969 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: 495600 3934.5195 20535.5198 14543.1807 258.0482 -203233.1657 2971.4204 114.8141 0.0000 51841.1664 -109034.4967 297.9319 -160875.6630 -108680.9054 297.8311 125.2152 158.6145 764263.1488 48.1353 48.1651 PRESSURE: 495640 62.0108 11.3457 -115.448 85.9489 -241.398 -52.6514 -23.5256 -100.482 66.1115 GPRESSURE: 495640 194.771 45.7991 -94.7178 5.98342 -244.654 -131.508 -98.7046 93.1626 9.82989 PRESSAVG: 495640 -26.8281 -137.712 -13.8962 -67.5592 41.5554 -5.38113 21.2017 3.30646 -51.7685 GPRESSAVG: 495640 -11.2114 -141.91 -5.83376 -61.7843 27.8867 -11.8935 25.0265 18.9682 -54.7538 TIMING: 495640 CPU: 1581.16, 0.00314373/step Wall: 1581.16, 0.00314372/step, 0.00380739 hours remaining, 238.667969 MB of memory in use. ENERGY: 495640 4000.2807 20461.2873 14480.0946 257.5209 -202897.2681 2764.7468 110.4020 0.0000 51778.4173 -109044.5186 297.5713 -160822.9359 -108688.3574 297.7881 -37.7585 -13.3510 764335.0542 -12.3471 -12.6928 PRESSURE: 495680 53.3548 -105.029 -179.005 -57.8981 54.73 10.8977 -107.008 -116.892 156.574 GPRESSURE: 495680 -5.65447 -47.3569 -159.947 -37.0377 153.95 -125.5 -126.03 -2.26358 209.124 PRESSAVG: 495680 -82.2957 -48.9888 -129.534 12.773 12.2594 41.9365 -35.8752 -55.6571 -21.6743 GPRESSAVG: 495680 -86.6817 -43.9875 -129.489 14.9617 15.9035 41.9181 -42.3178 -59.1586 -20.8549 TIMING: 495680 CPU: 1581.29, 0.00313782/step Wall: 1581.29, 0.00313782/step, 0.00376539 hours remaining, 238.667969 MB of memory in use. ENERGY: 495680 3965.3553 20418.3332 14495.4037 270.2083 -202999.1010 2731.1779 113.3684 0.0000 51970.0562 -109035.1979 298.6726 -161005.2541 -108650.8878 298.0880 88.2197 119.1398 763572.9702 -30.5702 -30.5443 PRESSURE: 495720 -370.842 -64.5322 -188.045 -40.4814 -51.947 100.357 -166.414 19.1599 -60.0817 GPRESSURE: 495720 -261.439 -21.6044 -126.808 -77.4235 -74.6561 155.795 -69.5444 61.9913 -53.2557 PRESSAVG: 495720 46.1637 -48.4799 -57.2522 -15.3404 50.1616 66.1107 -10.7614 -31.2018 -36.4739 GPRESSAVG: 495720 39.5805 -50.6883 -56.9618 -18.5436 56.2613 55.7336 -6.82616 -23.8661 -36.5575 TIMING: 495720 CPU: 1581.42, 0.00316894/step Wall: 1581.42, 0.00316894/step, 0.00376752 hours remaining, 238.667969 MB of memory in use. ENERGY: 495720 4071.8621 20529.1723 14531.7917 242.9545 -203185.8990 2610.8586 113.9853 0.0000 52114.9258 -108970.3486 299.5052 -161085.2744 -108610.4541 298.5659 -160.9569 -129.7836 763685.7105 19.9505 19.7614 PRESSURE: 495760 -56.4246 -89.7799 -47.5163 -78.8861 -345.721 -26.7441 -27.5132 -9.50348 -61.4616 GPRESSURE: 495760 -159.047 -29.7981 -25.702 17.8199 -203.819 -117.213 19.2875 -80.1063 -12.8267 PRESSAVG: 495760 -84.5978 -66.1722 -45.324 -49.3188 -32.7358 -4.73401 -24.8568 -52.4821 73.4639 GPRESSAVG: 495760 -81.5885 -61.59 -45.6522 -49.9491 -33.1149 4.60707 -29.4151 -47.4838 71.5515 TIMING: 495760 CPU: 1581.54, 0.00314016/step Wall: 1581.54, 0.00314016/step, 0.00369841 hours remaining, 238.667969 MB of memory in use. ENERGY: 495760 3946.2075 20468.5377 14475.8857 255.6856 -203055.7351 2727.4683 114.0554 0.0000 52180.5264 -108887.3686 299.8822 -161067.8950 -108515.7124 298.7850 -154.5356 -125.2308 763212.0793 -14.6232 -14.3839 PRESSURE: 495800 -64.6334 3.39896 189.414 26.7314 267.264 -299.156 148.725 -182.037 -432.027 GPRESSURE: 495800 -62.421 -41.6033 121.438 92.8233 265.482 -356.206 64.1493 -91.6716 -363.952 PRESSAVG: 495800 6.86831 37.7014 -6.90116 59.6862 90.6322 -139.362 -17.3633 -65.7808 0.300207 GPRESSAVG: 495800 8.7272 35.2341 -11.5658 52.5995 84.4395 -148.309 -13.5723 -73.3155 4.08269 TIMING: 495800 CPU: 1581.67, 0.00311752/step Wall: 1581.67, 0.00311752/step, 0.0036371 hours remaining, 238.667969 MB of memory in use. ENERGY: 495800 3989.3754 20473.4797 14567.0117 271.4795 -202793.1506 2528.4630 116.4160 0.0000 51929.0457 -108917.8797 298.4369 -160846.9254 -108548.6890 298.6128 -76.4656 -53.6306 764551.1508 32.6002 32.4165 PRESSURE: 495840 360.026 117.205 -117.993 120.878 32.0462 27.7591 -146.206 154.349 409.749 GPRESSURE: 495840 406.934 38.9849 -39.5546 112.445 85.4102 -36.3403 -189.621 47.2619 387.743 PRESSAVG: 495840 -61.8239 92.8559 -2.17308 103.478 -13.3314 -109.124 -33.7817 20.2004 -62.7846 GPRESSAVG: 495840 -66.5344 86.7547 4.19434 114.189 -11.2655 -101.752 -33.7605 9.70335 -61.6936 TIMING: 495840 CPU: 1581.79, 0.00312956/step Wall: 1581.79, 0.00312956/step, 0.00361638 hours remaining, 238.667969 MB of memory in use. ENERGY: 495840 3947.2467 20652.5212 14569.5378 257.9865 -203279.3660 3050.4353 107.0663 0.0000 51946.3345 -108748.2377 298.5363 -160694.5722 -108387.4317 298.6062 267.2734 293.3624 764373.6860 -45.9800 -46.4978 PRESSURE: 495880 94.0223 110.204 144.498 136.068 317.713 -133.264 109.603 -60.1555 -332.559 GPRESSURE: 495880 61.7699 37.9382 171.916 172.659 244.543 -120.286 56.5573 -50.8357 -175.599 PRESSAVG: 495880 10.8799 34.9039 115.096 48.7002 -100.101 -79.3451 81.3562 23.9136 14.0197 GPRESSAVG: 495880 17.3167 43.5345 115.016 41.8416 -102.967 -86.5212 73.8713 41.047 9.66731 TIMING: 495880 CPU: 1581.92, 0.00312953/step Wall: 1581.92, 0.00312953/step, 0.00358157 hours remaining, 238.667969 MB of memory in use. ENERGY: 495880 3968.9678 20631.9260 14543.6011 240.2636 -203106.8880 2904.5781 103.4043 0.0000 52014.5932 -108699.5539 298.9286 -160714.1471 -108334.8982 299.1071 26.3921 43.5714 764698.7965 -25.0672 -25.3277 PRESSURE: 495920 -101.042 -131.328 32.888 -85.0923 -149.806 -201.863 -4.27707 -197.378 -204.136 GPRESSURE: 495920 -12.6299 -123.56 17.3053 -78.9607 -79.2017 -199.111 55.3035 -115.385 -273.283 PRESSAVG: 495920 19.5149 -5.60714 47.7103 31.9426 105.009 -41.7356 24.252 -5.30561 -45.4425 GPRESSAVG: 495920 16.9539 -7.2792 49.7297 29.3233 104.476 -35.7901 30.7395 -12.2146 -42.3023 TIMING: 495920 CPU: 1582.04, 0.00310966/step Wall: 1582.04, 0.00310966/step, 0.00352429 hours remaining, 238.667969 MB of memory in use. ENERGY: 495920 4097.0953 20600.2751 14523.6856 267.3110 -203097.3350 2923.3979 114.0797 0.0000 51938.5068 -108632.9836 298.4913 -160571.4904 -108273.8752 299.6065 -151.6609 -121.7049 764013.3864 26.3604 26.3759 PRESSURE: 495960 63.1912 100.703 -60.9969 114.695 -110.187 74.5045 -112.957 68.4181 -38.6911 GPRESSURE: 495960 128.507 70.2406 -88.5679 73.6409 -116.468 127.102 -103.648 -54.373 -26.5736 PRESSAVG: 495960 74.5203 11.7738 58.9307 45.8678 -2.05309 -36.1179 3.63863 -27.1092 -37.7394 GPRESSAVG: 495960 72.2658 14.8031 52.4705 48.927 -1.83013 -30.7424 6.32815 -30.6691 -35.9499 TIMING: 495960 CPU: 1582.17, 0.00312105/step Wall: 1582.17, 0.00312105/step, 0.00350251 hours remaining, 238.667969 MB of memory in use. ENERGY: 495960 4015.5959 20620.8399 14595.7780 256.6041 -202976.6167 2997.4809 109.6808 0.0000 51804.0738 -108576.5633 297.7187 -160380.6370 -108210.8609 298.9429 -28.5624 -4.8448 764098.9488 11.5760 11.4953 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 106.694 -71.7845 -35.5189 -70.5473 -162.105 -41.1416 -58.6611 -129.619 403.343 GPRESSURE: 496000 131.551 -19.6078 -18.5271 18.7379 -123.595 -62.0898 -126.673 -164.073 408.187 PRESSAVG: 496000 77.7174 62.8365 37.3442 63.7136 24.3827 -83.7471 4.26126 -134.576 106.605 GPRESSAVG: 496000 72.573 57.8046 43.5954 73.1878 32.0091 -86.6336 -9.77518 -137.901 102.307 TIMING: 496000 CPU: 1582.36, 0.00482454/step Wall: 1582.36, 0.00482454/step, 0.0053606 hours remaining, 238.667969 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: 496000 3997.0847 20425.5007 14532.2068 270.4831 -203296.6968 3230.2581 107.7047 0.0000 52154.1524 -108579.3064 299.7306 -160733.4588 -108207.2003 298.7946 115.9775 138.7142 766369.3336 69.5683 68.9631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 496000 PRESSURE: 496040 282.704 -251.965 131.499 -232.217 109.017 -118.346 104.246 -181.461 -441.465 GPRESSURE: 496040 321.791 -249.472 176.252 -142.171 104.876 -219.161 163.376 -142.383 -390.644 PRESSAVG: 496040 -63.1642 -116.606 166.54 -108.106 -107.781 -81.2784 129.938 -165.455 45.9408 GPRESSAVG: 496040 -61.3516 -113.933 157.351 -116.117 -112 -80.7297 140.515 -165.829 49.8274 TIMING: 496040 CPU: 1582.49, 0.00319095/step Wall: 1582.49, 0.00319095/step, 0.00351005 hours remaining, 238.667969 MB of memory in use. ENERGY: 496040 4003.4189 20467.7035 14636.2261 251.4644 -203631.3917 3364.5519 111.5087 0.0000 52143.7158 -108652.8024 299.6707 -160796.5182 -108288.2566 299.0021 -16.5814 12.0076 765943.9595 -41.6681 -41.1748 PRESSURE: 496080 -321.61 -170.492 46.008 -110.628 158.871 -32.016 59.8383 -132.997 486.441 GPRESSURE: 496080 -240.264 -152.849 -14.4694 -158.019 82.2574 -117.919 114.096 -55.5231 549.71 PRESSAVG: 496080 -26.0258 11.7903 111.584 53.1143 9.04351 -81.7117 107.957 -150.26 -76.0911 GPRESSAVG: 496080 -20.7604 11.2899 115.475 53.0808 11.1332 -88.2303 112.012 -143.945 -83.4859 TIMING: 496080 CPU: 1582.61, 0.00311743/step Wall: 1582.61, 0.00311743/step, 0.00339453 hours remaining, 238.667969 MB of memory in use. ENERGY: 496080 3956.3438 20664.5116 14656.1378 238.2312 -203066.6108 3016.3730 115.2849 0.0000 51822.5190 -108597.2094 297.8247 -160419.7284 -108242.5003 298.7129 107.9008 130.5679 767550.4682 -31.0245 -31.0377 PRESSURE: 496120 34.4572 -137.733 176.106 -110.443 -82.4489 251.984 158.196 181.863 453.82 GPRESSURE: 496120 82.8545 -157.228 131.401 -74.3237 -52.5195 216.381 103.574 181.14 466.359 PRESSAVG: 496120 -31.7841 -54.0386 91.4267 -2.1838 35.2026 107.003 90.0489 13.4458 -1.37908 GPRESSAVG: 496120 -33.3561 -59.2181 92.6971 -5.7394 32.4965 113.096 81.3386 17.3519 3.30798 TIMING: 496120 CPU: 1582.73, 0.00311142/step Wall: 1582.73, 0.00311142/step, 0.00335342 hours remaining, 238.667969 MB of memory in use. ENERGY: 496120 3979.5358 20373.2940 14649.4110 240.3024 -203348.5287 3221.7647 115.4569 0.0000 52209.2634 -108559.5007 300.0474 -160768.7640 -108194.1632 299.0354 135.2762 165.5648 766985.7271 0.6798 0.8161 PRESSURE: 496160 81.349 -113.109 63.3736 -130.269 288.474 -102.332 9.01151 -122.528 -91.9922 GPRESSURE: 496160 84.299 -108.472 39.1026 -215.37 323.813 -174.379 21.7635 -3.26861 -43.8857 PRESSAVG: 496160 -139.927 -63.1943 98.1277 -67.1187 -17.869 19.7738 63.7651 -32.9738 -32.4283 GPRESSAVG: 496160 -141.384 -64.6121 95.8268 -66.7886 -19.4646 26.3324 60.6841 -37.6334 -28.4052 TIMING: 496160 CPU: 1582.86, 0.00309685/step Wall: 1582.86, 0.00309685/step, 0.00330331 hours remaining, 238.667969 MB of memory in use. ENERGY: 496160 3910.5526 20632.3097 14626.2835 254.3004 -203215.1019 3081.4371 121.5654 0.0000 51996.6092 -108592.0441 298.8252 -160588.6532 -108230.8966 299.1154 92.6101 121.4088 766303.4070 -63.4080 -63.0846 PRESSURE: 496200 -17.8333 105.068 -39.6637 103.257 481.085 241.744 -137.888 309.819 484.407 GPRESSURE: 496200 36.253 140.145 42.1563 165.496 517 256.836 -90.3596 270.888 476.88 PRESSAVG: 496200 -46.4594 -7.33621 19.1435 -22.9576 37.9949 17.887 -61.2364 45.2226 -17.4617 GPRESSAVG: 496200 -47.9081 -7.45069 16.8821 -14.0687 42.7478 6.77798 -41.3782 48.1033 -22.0211 TIMING: 496200 CPU: 1582.98, 0.00309721/step Wall: 1582.98, 0.00309721/step, 0.00326928 hours remaining, 238.667969 MB of memory in use. ENERGY: 496200 3990.4408 20525.1392 14523.8256 248.2290 -203479.6186 3376.8940 110.4163 0.0000 52013.0483 -108691.6254 298.9197 -160704.6737 -108333.6532 299.1092 315.8863 343.3776 765484.9430 -8.6421 -9.0605 PRESSURE: 496240 146.529 -313.006 -25.9716 -334.053 258.374 -307.351 -75.8954 -205.856 82.5246 GPRESSURE: 496240 182.342 -356.012 -156.483 -331.629 308.683 -96.1212 -9.91848 -235.925 109.47 PRESSAVG: 496240 15.9759 -28.2012 -4.44728 -27.0595 18.1355 -82.1105 -78.1331 7.7921 -5.61587 GPRESSAVG: 496240 14.592 -26.468 0.304318 -31.2745 20.446 -72.1474 -87.0266 2.18792 -4.55587 TIMING: 496240 CPU: 1583.11, 0.00311022/step Wall: 1583.11, 0.00311022/step, 0.00324846 hours remaining, 238.667969 MB of memory in use. ENERGY: 496240 3993.0297 20432.8880 14591.4633 248.3039 -203242.4220 3138.1402 106.3273 0.0000 52062.0152 -108670.2544 299.2011 -160732.2696 -108306.4926 298.9211 162.4758 200.1652 766509.5897 9.4985 10.1607 PRESSURE: 496280 -194.22 24.2188 264.751 -13.7285 -276.063 81.0238 225.739 105.757 283.983 GPRESSURE: 496280 -143.407 141.057 229.968 4.82355 -319.741 64.2058 181.624 -19.8274 349.852 PRESSAVG: 496280 -73.5449 -63.7671 35.8397 -104.979 65.2763 -64.3842 -3.01641 3.45181 52.4586 GPRESSAVG: 496280 -73.2553 -58.0867 34.7768 -116.225 61.7596 -67.8203 -5.87627 6.50523 54.9287 TIMING: 496280 CPU: 1583.23, 0.00312556/step Wall: 1583.23, 0.00312556/step, 0.00322974 hours remaining, 238.667969 MB of memory in use. ENERGY: 496280 3971.3431 20573.8307 14573.4960 232.5951 -203462.8351 3339.2526 108.9366 0.0000 51930.8355 -108732.5455 298.4472 -160663.3810 -108373.9825 299.3093 -62.1002 -37.7653 765510.4462 14.7300 14.4777 LDB: ============= START OF LOAD BALANCING ============== 1596.43 LDB: ============== END OF LOAD BALANCING =============== 1596.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1596.43 PRESSURE: 496320 -114.041 229.595 19.8978 212.992 -519.297 -48.6437 38.2705 -38.3783 -387.239 GPRESSURE: 496320 -193.972 118.558 52.8142 149.599 -388.619 49.5672 95.6609 -116.611 -333.774 PRESSAVG: 496320 15.2026 33.6313 31.9572 6.9275 -57.4845 -5.30306 13.8199 16.6306 -51.0123 GPRESSAVG: 496320 18.9335 25.8679 38.2549 14.7878 -55.4249 -12.2162 22.0527 13.3257 -55.6049 TIMING: 496320 CPU: 1583.36, 0.00316692/step Wall: 1583.36, 0.00316692/step, 0.00323729 hours remaining, 237.750000 MB of memory in use. ENERGY: 496320 4007.0138 20357.5696 14555.5444 248.2402 -202656.6101 2552.2601 107.6943 0.0000 52032.0258 -108796.2619 299.0288 -160828.2877 -108425.6640 298.9782 -340.1921 -305.4547 766943.3117 -31.0980 -30.6988 PRESSURE: 496360 -179.835 33.9947 -103.804 49.7004 242.516 -125.292 -65.1869 -144.202 -84.3529 GPRESSURE: 496360 -120.513 35.8939 -144.19 51.5176 211.782 -120.364 16.8029 -139.183 -53.4384 PRESSAVG: 496360 -46.0173 51.9756 139.674 50.9232 -44.6995 -20.0162 165.767 -28.3228 -2.02025 GPRESSAVG: 496360 -42.8986 57.5147 139.13 52.4104 -49.6279 -17.9918 159.83 -14.2107 -2.02424 TIMING: 496360 CPU: 1583.48, 0.00311765/step Wall: 1583.48, 0.00311765/step, 0.00315229 hours remaining, 237.750000 MB of memory in use. ENERGY: 496360 3947.6275 20503.8537 14561.5849 258.6486 -203454.6483 3187.2675 114.0123 0.0000 52136.2016 -108745.4522 299.6275 -160881.6539 -108378.2968 298.2711 -7.2239 12.6104 766151.7691 -30.9123 -31.5169 LDB: ============= START OF LOAD BALANCING ============== 1596.74 LDB: Largest compute 6998 load 0.028953 is 14.8% of average load 0.196208 LDB: Average compute 0.004367 is 2.2% of average load 0.196208 LDB: TIME 1596.75 LOAD: AVG 0.196208 MAX 0.217506 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 None MEM: 237.75 MB LDB: TIME 1596.75 LOAD: AVG 0.196208 MAX 0.217506 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.75 MB LDB: TIME 1596.75 LOAD: AVG 0.196208 MAX 0.217506 PROXIES: TOTAL 1228 MAXPE 13 MAXPATCH 8 RefineTorusLB MEM: 237.75 MB LDB: ============== END OF LOAD BALANCING =============== 1596.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1596.75 PRESSURE: 496400 78.5646 -113.842 35.4616 -47.8103 -199.743 -36.7319 58.4264 -48.1954 364.514 GPRESSURE: 496400 133.957 -109.18 89.9859 -121.746 -86.1634 -39.9493 104.926 34.3149 296.03 PRESSAVG: 496400 165.854 -1.74589 -46.4618 46.8186 -123.484 -85.6331 -10.4425 -106.439 57.7878 GPRESSAVG: 496400 155.175 -8.1522 -51.1836 50.9138 -114.967 -83.9859 -16.9246 -116.386 59.6971 TIMING: 496400 CPU: 1583.62, 0.00341447/step Wall: 1583.62, 0.00341447/step, 0.00341447 hours remaining, 238.003906 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: 496400 3895.6719 20489.0028 14611.9965 252.0564 -203344.1219 3178.4225 114.8676 0.0000 52122.2729 -108679.8313 299.5474 -160802.1043 -108310.4118 299.4006 81.1116 114.6078 765981.2945 33.3861 33.3016 PRESSURE: 496440 412.136 99.6714 -4.21574 127.055 20.6146 2.44667 -39.6898 16.6154 147.571 GPRESSURE: 496440 442.115 134.537 -33.0603 83.1532 81.0469 -102.847 17.5444 -39.2255 115.723 PRESSAVG: 496440 -83.8334 44.9787 -20.0792 86.7066 -67.5924 10.041 -33.3156 5.82003 -40.2173 GPRESSAVG: 496440 -74.4181 50.3158 -23.279 77.611 -75.7047 14.9701 -25.115 0.583238 -41.4108 TIMING: 496440 CPU: 1583.75, 0.00315948/step Wall: 1583.75, 0.00315948/step, 0.00312438 hours remaining, 238.003906 MB of memory in use. ENERGY: 496440 3954.0600 20624.5728 14592.9484 264.3924 -203337.7107 3194.5016 110.3875 0.0000 52081.1445 -108515.7035 299.3111 -160596.8480 -108157.2145 299.3865 193.4407 212.9617 766255.4207 -63.8810 -63.8445 PRESSURE: 496480 -148.628 -69.1975 -193.809 -12.5284 -120.614 192.583 -175.572 222.965 101.615 GPRESSURE: 496480 -79.5531 -120.991 -42.8386 -87.0321 -54.7811 136.274 -200.771 96.8537 76.8933 PRESSAVG: 496480 -58.6907 -3.22719 -8.27329 50.2943 -47.565 94.9562 -26.091 125.468 10.7821 GPRESSAVG: 496480 -62.3509 -4.77751 3.90563 52.2945 -51.4026 87.632 -20.7558 121.907 17.5172 TIMING: 496480 CPU: 1583.87, 0.00310019/step Wall: 1583.87, 0.00310019/step, 0.0030313 hours remaining, 238.003906 MB of memory in use. ENERGY: 496480 3971.1377 20577.2389 14543.8473 251.2471 -203132.0915 2964.3544 121.9473 0.0000 52196.9554 -108505.3633 299.9766 -160702.3187 -108143.7841 299.1614 -55.8755 -19.1470 766251.8496 -31.8246 -32.0788 PRESSURE: 496520 -228.224 -210.925 198.983 -177.545 -201.327 -153.644 252.131 -148.525 -22.6609 GPRESSURE: 496520 -263.701 -284.717 49.7388 -157.965 -105.375 -59.4264 141.176 -17.9614 -18.9573 PRESSAVG: 496520 52.4901 -123.428 -84.988 -83.4884 99.7325 112.539 -34.0892 132.296 -38.2423 GPRESSAVG: 496520 52.5191 -121.251 -94.5356 -81.6652 109.613 117.933 -42.0656 148.214 -48.9489 TIMING: 496520 CPU: 1583.99, 0.00309872/step Wall: 1583.99, 0.00309872/step, 0.00299543 hours remaining, 238.003906 MB of memory in use. ENERGY: 496520 4005.6373 20670.3649 14539.5414 268.0304 -203467.3340 3039.2423 127.0249 0.0000 52298.6620 -108518.8307 300.5611 -160817.4927 -108162.1933 300.3201 -150.7374 -129.3443 765012.5506 37.9934 37.7278 PRESSURE: 496560 -80.5172 -87.5512 -47.5043 -129.707 -94.0926 319.523 -40.206 345.529 -135.583 GPRESSURE: 496560 -74.9507 -26.3165 43.8925 -198.992 -60.8796 246.764 -17.0788 262.025 -103.036 PRESSAVG: 496560 -96.1199 -57.3929 35.866 -64.8102 -36.3947 131.178 60.0251 142.027 5.90025 GPRESSAVG: 496560 -96.0909 -46.7807 36.5179 -77.3424 -36.7732 128.19 49.713 129.263 5.19222 TIMING: 496560 CPU: 1584.12, 0.00311728/step Wall: 1584.12, 0.00311728/step, 0.00297873 hours remaining, 238.003906 MB of memory in use. ENERGY: 496560 3946.5370 20579.6844 14549.3238 237.5792 -202944.9997 2730.8629 121.1599 0.0000 52397.9732 -108381.8794 301.1319 -160779.8526 -108014.9554 299.9399 -103.3975 -79.6220 765238.9996 -42.2048 -42.5573 PRESSURE: 496600 -21.8377 -57.7593 170.765 -104.696 -81.9197 -16.2701 137.285 54.7763 361.603 GPRESSURE: 496600 21.0738 -107.336 207.059 -48.4018 -17.8217 -56.7749 141.257 75.1104 308.294 PRESSAVG: 496600 50.5661 -39.8347 21.0867 -87.0389 32.4193 -113.621 9.89015 -65.5974 -41.1215 GPRESSAVG: 496600 59.9412 -52.8866 25.387 -79.1334 26.2184 -107.373 28.9148 -59.9191 -42.6267 TIMING: 496600 CPU: 1584.24, 0.00311256/step Wall: 1584.24, 0.00311257/step, 0.00293965 hours remaining, 238.003906 MB of memory in use. ENERGY: 496600 3999.2109 20817.5083 14622.7364 261.8183 -203186.7918 2975.1645 107.6549 0.0000 52122.6102 -108280.0881 299.5494 -160402.6983 -107917.7110 300.5287 85.9485 103.8485 763425.0777 13.9546 14.5110 PRESSURE: 496640 -89.8087 130.759 27.8469 64.2415 -47.508 -308.114 -56.4158 -283.097 332.071 GPRESSURE: 496640 -65.3195 168.736 183.533 19.0823 -64.6465 -366.214 -124.082 -134.189 418.794 PRESSAVG: 496640 -95.3307 -41.4301 102.197 -90.0534 71.1823 -0.991632 45.6473 52.0703 -4.94325 GPRESSAVG: 496640 -105.657 -40.6528 93.1212 -83.0853 74.6162 -10.0236 36.2076 50.6872 2.36236 TIMING: 496640 CPU: 1584.37, 0.00313841/step Wall: 1584.37, 0.00313841/step, 0.00292918 hours remaining, 238.003906 MB of memory in use. ENERGY: 496640 4032.9400 20553.8398 14548.0687 254.2676 -203297.5590 3050.8479 112.5953 0.0000 52397.2113 -108347.7887 301.1275 -160744.9999 -107983.2946 300.4702 64.9181 96.2758 764232.3605 -9.6972 -9.5596 PRESSURE: 496680 -562.065 109.042 171.265 -2.35412 -130.693 -34.5359 130.441 -73.0416 -487.762 GPRESSURE: 496680 -558.29 98.8696 -9.96284 2.0155 -59.0329 -11.8938 92.02 -65.367 -475.48 PRESSAVG: 496680 -132.52 66.3966 128.506 -26.8542 107.013 -8.99652 48.2004 -16.9381 -19.8775 GPRESSAVG: 496680 -128.982 65.3283 131.055 -33.9371 107.519 -3.47379 53.0984 -13.7151 -22.3515 TIMING: 496680 CPU: 1584.49, 0.00310759/step Wall: 1584.49, 0.00310759/step, 0.00286588 hours remaining, 238.093750 MB of memory in use. ENERGY: 496680 4130.3445 20551.2860 14611.9717 244.9287 -202639.4648 2577.0301 122.0492 0.0000 52053.2431 -108348.6115 299.1507 -160401.8547 -107982.1966 300.1314 -393.5067 -364.2676 765728.1463 -15.1283 -14.6050 PRESSURE: 496720 -129.583 175.023 144.996 74.9092 -105.362 158.126 213.992 76.8563 -211.428 GPRESSURE: 496720 -38.9517 256.699 192.447 -74.3514 -105.836 93.1653 199.739 44.0961 -217.473 PRESSAVG: 496720 42.1813 100.479 82.3275 -4.47585 -45.8624 45.5721 102.468 -11.3808 29.2297 GPRESSAVG: 496720 43.8846 94.7219 80.3788 2.71077 -51.964 39.9676 96.6066 -10.9852 32.3097 TIMING: 496720 CPU: 1584.62, 0.00310024/step Wall: 1584.62, 0.00310024/step, 0.00282466 hours remaining, 238.093750 MB of memory in use. ENERGY: 496720 3907.4154 20634.3088 14650.9643 280.4163 -202875.5674 2863.9676 114.3755 0.0000 52160.1159 -108264.0036 299.7649 -160424.1195 -107894.6210 300.3626 -148.7910 -120.7535 765075.1128 8.5162 8.0768 PRESSURE: 496760 -56.7415 -209.879 -124.443 -233.42 -80.7383 24.2257 -81.6637 -22.6834 -17.0588 GPRESSURE: 496760 -68.349 -109.337 -157.439 -120.189 -82.1448 -84.0093 33.5275 127.948 83.3203 PRESSAVG: 496760 -7.11155 59.2751 6.51402 -1.76119 46.5798 128.827 64.5706 59.1446 44.432 GPRESSAVG: 496760 -7.22218 71.0717 15.8595 -6.93376 50.9761 131.035 70.8357 60.5145 39.8918 TIMING: 496760 CPU: 1584.74, 0.00308665/step Wall: 1584.74, 0.00308665/step, 0.00277798 hours remaining, 238.093750 MB of memory in use. ENERGY: 496760 4035.4826 20605.8991 14584.9459 237.6895 -202927.1083 2937.7991 124.6570 0.0000 52133.4211 -108267.2140 299.6115 -160400.6351 -107906.4081 300.3044 -51.5129 -22.3912 765453.4886 27.9668 27.8819 PRESSURE: 496800 404.543 42.9351 -40.1238 39.687 373.613 84.5181 -20.9381 59.1467 -58.4101 GPRESSURE: 496800 337.245 -33.6631 -40.5344 74.1043 395.07 56.1241 -127.972 -11.7215 49.3659 PRESSAVG: 496800 73.6571 21.3744 -12.0664 8.02505 20.4891 38.9252 26.6674 11.723 -7.31603 GPRESSAVG: 496800 74.8072 14.0909 -15.1174 17.9803 12.3519 42.9453 31.7899 5.92256 -0.58162 TIMING: 496800 CPU: 1584.86, 0.00309855/step Wall: 1584.86, 0.00309855/step, 0.00275427 hours remaining, 238.093750 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: 496800 3911.8773 20632.8203 14566.4790 249.0434 -203454.8274 3239.1580 120.5606 0.0000 52310.7347 -108424.1541 300.6305 -160734.8888 -108046.3304 300.1057 239.9154 260.5604 762797.3582 28.9434 28.8592 PRESSURE: 496840 46.1 79.146 -207.336 69.493 241.691 221.254 -221.344 223.177 272.199 GPRESSURE: 496840 112.372 126.922 -109.321 97.623 272.106 143.488 -163.862 194.006 271.122 PRESSAVG: 496840 25.5558 28.1804 -66.6524 18.7798 8.15484 52.3545 -67.7571 34.6678 25.4686 GPRESSAVG: 496840 24.4821 30.4545 -63.4133 5.54829 17.118 54.127 -84.6517 41.3085 18.6407 TIMING: 496840 CPU: 1584.99, 0.00310753/step Wall: 1584.99, 0.00310753/step, 0.00272772 hours remaining, 238.093750 MB of memory in use. ENERGY: 496840 3995.2411 20485.9955 14574.9382 233.9573 -202915.3428 3126.7141 112.5226 0.0000 52011.9343 -108374.0397 298.9133 -160385.9740 -108010.2800 299.6200 186.6633 218.5335 764137.8926 19.7264 20.0803 PRESSURE: 496880 -298.609 -200.027 167.385 -215.884 -60.7999 217.919 150.56 184.925 119.169 GPRESSURE: 496880 -344.645 -228.163 152.752 -267.568 -4.19281 226.465 116.022 287.506 174.748 PRESSAVG: 496880 10.6948 37.6622 -5.8831 28.0587 58.7626 22.4562 -23.1708 12.9095 7.33534 GPRESSAVG: 496880 11.9956 38.2414 -15.374 36.1687 57.7344 15.9314 -13.8311 12.4745 4.77379 TIMING: 496880 CPU: 1585.11, 0.00312956/step Wall: 1585.11, 0.00312955/step, 0.00271228 hours remaining, 238.093750 MB of memory in use. ENERGY: 496880 4008.1673 20508.1699 14588.3532 250.9655 -202812.4615 2729.0584 118.5858 0.0000 52208.4321 -108400.7294 300.0426 -160609.1615 -108043.6166 299.5777 -80.0800 -58.0299 765085.9152 25.5976 24.8346 PRESSURE: 496920 234.181 0.833864 -75.1183 -60.8272 -161.383 97.3126 -116.002 68.7538 226.115 GPRESSURE: 496920 261.222 64.9014 -104.513 -2.95015 -126.962 33.6691 0.489101 76.0236 259.959 PRESSAVG: 496920 -107.136 6.11626 -96.8564 -37.4357 16.2997 2.34503 -121.754 -29.1305 66.6605 GPRESSAVG: 496920 -111.449 1.26588 -91.4666 -37.5447 17.258 1.4604 -114.79 -21.9052 71.7031 TIMING: 496920 CPU: 1585.24, 0.00311536/step Wall: 1585.24, 0.00311536/step, 0.00266537 hours remaining, 238.093750 MB of memory in use. ENERGY: 496920 3948.4607 20669.4395 14572.5839 249.4785 -202707.4307 2919.7025 111.4827 0.0000 51784.1319 -108452.1511 297.6041 -160236.2830 -108091.3810 299.4032 99.6376 131.4064 765316.1103 -8.0586 -7.4961 PRESSURE: 496960 165.384 -168.894 71.815 -192.995 -12.6125 -6.52832 45.8997 7.39499 -22.3586 GPRESSURE: 496960 176.204 -265.297 48.8757 -173.806 49.5466 -7.51406 1.28187 -21.4342 -28.1492 PRESSAVG: 496960 2.1491 -33.3222 71.2491 -77.1243 24.0091 55.0057 22.1136 48.1146 40.779 GPRESSAVG: 496960 5.6845 -34.2706 71.7396 -72.5724 19.784 53.8553 12.6753 42.5386 39.7095 TIMING: 496960 CPU: 1585.36, 0.00311522/step Wall: 1585.36, 0.00311522/step, 0.00263063 hours remaining, 238.093750 MB of memory in use. ENERGY: 496960 3956.6767 20768.5820 14582.4187 233.9355 -202993.8468 2828.1958 120.9896 0.0000 52045.6485 -108457.3999 299.1071 -160503.0484 -108096.2250 298.9259 43.4710 65.8671 764520.3923 22.3124 21.7260 PRESSURE: 497000 3.95675 0.920102 -28.6316 43.6452 53.1175 -67.4402 52.5264 -65.8488 -36.4687 GPRESSURE: 497000 16.5526 -74.5688 76.4002 116.054 113.218 -154.394 85.7968 7.73303 -13.1287 PRESSAVG: 497000 41.9266 -101.342 -67.256 -90.788 20.3427 100.971 -43.3302 110.18 -7.98125 GPRESSAVG: 497000 33.2335 -96.6701 -57.5781 -100.298 24.1248 101.35 -44.8095 104.949 -2.1385 TIMING: 497000 CPU: 1585.49, 0.00320507/step Wall: 1585.49, 0.00320507/step, 0.00267089 hours remaining, 238.093750 MB of memory in use. ENERGY: 497000 3957.0185 20643.3924 14573.2916 254.6674 -202499.9446 2572.6540 121.8607 0.0000 51902.7994 -108474.2607 298.2861 -160377.0600 -108115.6769 298.9379 6.8685 38.8808 765170.0555 18.0960 18.4066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 497000 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: 497040 101.558 -85.3826 -20.3247 5.74684 9.09512 54.4695 106.321 87.333 421.373 GPRESSURE: 497040 117.235 -109.511 -87.8859 -46.6828 32.0884 35.7243 239.751 76.6187 464.295 PRESSAVG: 497040 100.405 -160.6 -100.942 -87.5859 -12.96 -44.1989 11.8721 -38.6436 -31.0116 GPRESSAVG: 497040 112.203 -150.362 -115.555 -92.9565 -18.554 -43.9708 14.2604 -36.6588 -38.4619 TIMING: 497040 CPU: 1585.66, 0.00411517/step Wall: 1585.66, 0.00411516/step, 0.00338358 hours remaining, 238.093750 MB of memory in use. ENERGY: 497040 3956.0900 20447.3612 14526.1236 257.7475 -203368.2153 3232.6111 116.5941 0.0000 52362.3208 -108469.3668 300.9270 -160831.6877 -108107.2055 299.9436 177.3420 204.5396 763028.4461 18.8111 18.3956 PRESSURE: 497080 61.0404 -124.784 -234.564 -46.3438 175.094 -113.351 -164.856 -88.4905 29.0765 GPRESSURE: 497080 133.158 -174.53 -178.378 10.1766 170.123 -130.406 14.5269 -70.7552 34.9525 PRESSAVG: 497080 -41.6373 -124.026 -150.957 -31.642 14.2234 -38.7596 -50.2769 -2.14582 64.1558 GPRESSAVG: 497080 -43.9849 -131.671 -137.911 -19.0796 21.4529 -37.6984 -52.2179 8.8971 58.5333 TIMING: 497080 CPU: 1585.78, 0.0031231/step Wall: 1585.78, 0.00312311/step, 0.00253319 hours remaining, 238.093750 MB of memory in use. ENERGY: 497080 3927.8868 20649.7996 14578.6928 256.3544 -202821.3419 2869.3111 114.5751 0.0000 51998.8651 -108425.8570 298.8382 -160424.7220 -108065.7717 299.4311 88.4036 112.7446 764237.5082 12.2473 12.0004 PRESSURE: 497120 -167.722 83.0875 4.62491 169.928 -362.647 -188.895 32.3459 -194.889 167.627 GPRESSURE: 497120 -117.256 98.9129 15.0255 246.572 -272.749 -188.488 -19.3405 -175.476 112.04 PRESSAVG: 497120 -41.7085 -12.8986 37.1995 64.3012 -141.92 -114.469 88.3648 -117.325 -78.1703 GPRESSAVG: 497120 -44.4218 -13.1179 34.4249 57.6517 -140.732 -115.074 81.975 -131.349 -75.2426 TIMING: 497120 CPU: 1585.91, 0.0030967/step Wall: 1585.91, 0.0030967/step, 0.00247736 hours remaining, 238.093750 MB of memory in use. ENERGY: 497120 3900.9295 20518.2707 14539.8111 237.1258 -202555.0434 2682.7485 117.4547 0.0000 52205.6576 -108353.0456 300.0266 -160558.7031 -107979.9167 299.3921 -120.9140 -92.6548 765773.2068 -87.2663 -86.7987 PRESSURE: 497160 264.164 92.4034 135.093 157.048 113.089 -132.556 103.36 -156.022 27.0243 GPRESSURE: 497160 181.46 67.5354 92.5969 63.3393 116.677 -107.67 126.151 -168.521 169.5 PRESSAVG: 497160 54.5884 -8.76236 58.1922 75.7925 -6.1797 10.6654 59.4629 1.6468 35.1517 GPRESSAVG: 497160 51.2137 -6.94221 51.7897 74.8376 -8.67616 11.6135 68.8813 8.77898 41.0538 TIMING: 497160 CPU: 1586.03, 0.00312914/step Wall: 1586.03, 0.00312914/step, 0.00246854 hours remaining, 238.093750 MB of memory in use. ENERGY: 497160 3996.9653 20546.8258 14541.0058 235.5442 -203261.7916 3409.1909 113.6718 0.0000 52091.8977 -108326.6903 299.3729 -160418.5879 -107973.0852 300.3789 134.7590 155.8789 764114.8190 27.8535 27.8638 PRESSURE: 497200 -116.38 5.17304 5.32213 28.6617 -165.914 32.7216 -99.5027 -13.3074 -264.893 GPRESSURE: 497200 -79.6719 14.7067 122.973 -44.7657 -72.4326 40.9551 -113.434 25.0651 -306.277 PRESSAVG: 497200 -57.046 -38.9485 73.7553 -2.72809 59.6438 87.9762 -5.7908 52.4252 19.8737 GPRESSAVG: 497200 -52.9032 -46.1736 71.6817 -8.82482 59.9636 92.5832 -8.37933 47.9193 15.3323 TIMING: 497200 CPU: 1586.15, 0.00309031/step Wall: 1586.15, 0.00309031/step, 0.00240357 hours remaining, 238.093750 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: 497200 3935.5467 20532.3732 14533.4192 240.9873 -202693.8808 2901.2214 97.2389 0.0000 52121.1833 -108331.9110 299.5412 -160453.0943 -107962.7999 299.2628 -182.3959 -152.7937 766543.9078 7.4905 7.4642 PRESSURE: 497240 384.571 70.1686 80.4217 65.7015 90.696 331.375 3.87179 291.948 41.6468 GPRESSURE: 497240 290.378 59.1071 92.7954 182.521 123.656 252.639 32.7547 375.857 172.194 PRESSAVG: 497240 -23.7856 -24.0109 65.0945 -15.4503 8.09581 130.288 -22.6131 80.7934 -12.7782 GPRESSAVG: 497240 -22.3605 -12.7683 72.1274 -11.3355 3.67785 122.747 -16.958 86.7762 -10.3517 TIMING: 497240 CPU: 1586.28, 0.00311741/step Wall: 1586.28, 0.00311741/step, 0.00239001 hours remaining, 238.093750 MB of memory in use. ENERGY: 497240 3916.4066 20580.1850 14519.9201 256.3042 -203162.8213 3128.2834 112.9491 0.0000 52433.4933 -108215.2796 301.3360 -160648.7729 -107849.5936 299.6948 172.3047 195.4093 765340.5790 -9.4893 -9.6781 PRESSURE: 497280 296.608 29.8131 -101.857 -16.0117 -63.4832 156.495 -130.889 119.489 -122.343 GPRESSURE: 497280 298.93 -16.5306 -71.0223 -20.0099 10.9935 105.593 -194.207 201.142 -113.881 PRESSAVG: 497280 69.463 27.4718 69.1025 4.2755 -3.31075 211.425 9.09752 175.17 78.7793 GPRESSAVG: 497280 72.721 28.6228 73.9501 6.10841 -2.07384 208.691 -5.94254 172.168 76.4963 TIMING: 497280 CPU: 1586.4, 0.00310833/step Wall: 1586.4, 0.00310833/step, 0.00234852 hours remaining, 238.093750 MB of memory in use. ENERGY: 497280 3967.3905 20447.3733 14460.4238 231.1294 -202725.9209 2881.8003 114.6297 0.0000 52337.9854 -108285.1886 300.7871 -160623.1740 -107915.4675 300.1364 36.9272 65.3475 765596.6105 48.3105 49.0478 PRESSURE: 497320 -303.837 -110.964 -36.3851 -181.685 -388.986 297.151 7.5149 269.011 -139.856 GPRESSURE: 497320 -246.642 -123.864 -11.3323 -139.778 -338.567 251.613 14.7746 244.754 -185.906 PRESSAVG: 497320 25.614 -59.6256 4.33607 -125.25 -90.332 206.729 16.1115 166.53 -43.2678 GPRESSAVG: 497320 25.435 -70.6374 -3.35651 -124.375 -90.3533 217.66 28.1246 163.552 -42.6574 TIMING: 497320 CPU: 1586.53, 0.00310246/step Wall: 1586.53, 0.00310246/step, 0.00230961 hours remaining, 238.093750 MB of memory in use. ENERGY: 497320 4025.6690 20571.5724 14487.8600 245.2923 -202585.1900 2644.6295 111.1711 0.0000 52284.0907 -108214.9051 300.4774 -160498.9957 -107847.1228 299.8618 -277.5599 -257.0386 765497.9298 -35.9953 -35.8586 PRESSURE: 497360 -52.855 -19.0534 -76.8685 -70.5444 -418.247 -149.908 -5.69356 -115.073 -168.021 GPRESSURE: 497360 -48.3291 -62.1423 -140.026 -165.013 -372.799 -174.382 58.0539 -48.6396 -123.79 PRESSAVG: 497360 59.9944 -36.403 -50.5918 -100.63 -75.5533 43.0109 7.17971 51.1427 -23.2366 GPRESSAVG: 497360 57.7005 -37.7756 -52.9233 -111.6 -77.1022 43.6891 12.2699 46.8462 -19.1689 TIMING: 497360 CPU: 1586.65, 0.00314552/step Wall: 1586.65, 0.00314552/step, 0.00230671 hours remaining, 238.093750 MB of memory in use. ENERGY: 497360 3942.0901 20617.3148 14515.1749 240.5778 -202844.9923 2902.8702 112.4129 0.0000 52298.3544 -108216.1972 300.5594 -160514.5515 -107849.2134 300.1153 -213.0410 -181.6395 764488.5239 -12.9318 -12.8569 PRESSURE: 497400 -113.208 -263.68 -129.628 -261.493 -104.44 13.8582 -7.51012 21.6517 -107.464 GPRESSURE: 497400 -142.818 -221.327 -141.304 -156.132 -20.3961 -24.032 30.737 -8.88504 -66.4522 PRESSAVG: 497400 115.819 92.0878 -64.5429 69.9244 -33.2421 -43.4774 26.4329 -16.3321 66.4214 GPRESSAVG: 497400 115.403 95.3336 -60.0602 84.5447 -27.2529 -53.3883 26.0066 -10.9299 61.2842 TIMING: 497400 CPU: 1586.78, 0.00310042/step Wall: 1586.78, 0.00310042/step, 0.00223919 hours remaining, 238.093750 MB of memory in use. ENERGY: 497400 3901.9891 20648.5938 14477.8989 250.7999 -202791.6982 2861.6191 116.8451 0.0000 52276.8209 -108257.1315 300.4356 -160533.9523 -107892.3989 300.5904 -108.3704 -76.5555 763179.8746 49.6660 49.8116 PRESSURE: 497440 117.842 40.8702 -214.286 61.6254 -106.844 79.1435 -17.5071 73.6617 -165.119 GPRESSURE: 497440 138.086 14.4784 -315.331 -84.4534 -60.9929 9.72995 -257.019 132.885 -151.28 PRESSAVG: 497440 161.437 -98.4019 -165.924 -87.7775 20.6257 11.3282 -2.66317 24.0764 12.1198 GPRESSAVG: 497440 159.788 -101.984 -172.45 -97.6056 17.6292 12.3154 -11.7718 29.2866 16.1175 TIMING: 497440 CPU: 1586.9, 0.00309483/step Wall: 1586.9, 0.00309483/step, 0.00220077 hours remaining, 238.093750 MB of memory in use. ENERGY: 497440 3994.0187 20517.6530 14501.1731 230.6409 -202855.4522 2910.4445 124.7449 0.0000 52204.7770 -108372.0000 300.0216 -160576.7770 -108010.2055 300.0870 -51.3733 -24.7290 762283.0245 64.7275 64.5116 PRESSURE: 497480 -167.946 -7.20917 126.031 5.23323 -25.5422 -37.1885 280.754 -34.8227 -193.173 GPRESSURE: 497480 -111.265 37.0905 120.251 32.5115 -21.6899 -40.6727 371.614 -94.8238 -174.92 PRESSAVG: 497480 -12.8481 -26.3265 -67.0938 -9.43513 -69.5485 34.404 108.4 26.1669 5.26666 GPRESSAVG: 497480 -9.43961 -9.61724 -57.8749 -10.5525 -79.8127 43.6286 108.97 25.5059 12.6553 TIMING: 497480 CPU: 1587.03, 0.00311236/step Wall: 1587.03, 0.00311236/step, 0.00217865 hours remaining, 238.093750 MB of memory in use. ENERGY: 497480 3956.6094 20671.4830 14508.9996 249.0386 -202743.4967 2653.4238 118.7782 0.0000 52113.9508 -108471.2133 299.4996 -160585.1641 -108109.4520 299.6738 -128.8868 -102.6248 763834.3600 -25.7100 -25.5323 PRESSURE: 497520 185.353 105.234 -160.964 129.746 63.8901 83.4095 -97.1194 97.1385 -183.254 GPRESSURE: 497520 261.049 -23.2069 -212.382 57.7372 85.7197 155.985 115.538 157.274 -189.042 PRESSAVG: 497520 -42.0818 32.0185 -181.543 47.2637 -65.9456 39.6656 -69.567 49.7484 -6.55722 GPRESSAVG: 497520 -46.8759 15.2565 -176.83 55.1693 -52.178 32.048 -70.5529 42.0304 -14.6736 TIMING: 497520 CPU: 1587.15, 0.00310099/step Wall: 1587.15, 0.00310099/step, 0.00213624 hours remaining, 238.093750 MB of memory in use. ENERGY: 497520 3927.3802 20529.5645 14419.2172 213.8374 -202648.0441 2841.3914 109.5042 0.0000 52051.8592 -108555.2901 299.1428 -160607.1493 -108188.8227 299.2964 21.9963 52.5756 763582.6227 -38.1949 -37.9092 PRESSURE: 497560 41.1894 -61.2253 115.618 -27.9217 -215.717 -127.092 157.299 -185.003 -745.05 GPRESSURE: 497560 5.44079 40.0883 -0.193608 -102.566 -137.538 -132.424 -72.3687 -78.0658 -700.106 PRESSAVG: 497560 58.4571 -24.6771 -63.0383 4.68944 -17.8782 -7.42303 -6.73743 -34.8458 -11.0172 GPRESSAVG: 497560 66.7938 -16.0227 -69.3566 4.27373 -24.1085 -7.60864 -9.44145 -26.6942 -14.289 TIMING: 497560 CPU: 1587.27, 0.00312588/step Wall: 1587.27, 0.00312588/step, 0.00211865 hours remaining, 238.093750 MB of memory in use. ENERGY: 497560 3953.0523 20560.7530 14457.9576 258.7078 -202916.4450 2888.9192 116.5367 0.0000 52115.1239 -108565.3945 299.5063 -160680.5185 -108200.3924 299.3137 -306.5258 -277.4010 763843.2553 9.8539 9.4654 PRESSURE: 497600 -227.873 -19.7265 -101.887 29.4965 -107.083 290.085 -99.4492 193.422 441.897 GPRESSURE: 497600 -125.427 26.6896 -106.608 -85.5508 -133.48 268.357 -44.0217 197.213 453.809 PRESSAVG: 497600 119.829 -104.35 52.3129 -60.8263 -33.4021 76.5222 68.45 -3.75564 4.32709 GPRESSAVG: 497600 115.022 -106.919 51.2655 -67.7986 -34.3364 76.9961 81.253 -9.26874 10.9036 TIMING: 497600 CPU: 1587.4, 0.00310319/step Wall: 1587.4, 0.00310319/step, 0.00206879 hours remaining, 238.093750 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: 497600 3853.4445 20532.5799 14473.3434 264.7456 -203138.8758 2945.9756 114.1514 0.0000 52388.7378 -108565.8975 301.0788 -160954.6353 -108192.0081 299.6132 35.6472 64.9670 763262.9037 30.2515 30.5296 PRESSURE: 497640 -202.532 -219.535 186.357 -213.961 -27.3554 53.1588 194.916 -0.484062 94.4341 GPRESSURE: 497640 -152.614 -171.064 231.776 -181.464 -32.1362 -9.32642 289.758 114.258 137.794 PRESSAVG: 497640 8.2286 -77.6691 186.208 -45.5245 20.2126 -0.357892 183.168 -64.9619 -21.1532 GPRESSAVG: 497640 11.5001 -67.0613 184.798 -41.8712 17.8904 -4.21598 173.26 -55.9344 -22.1131 TIMING: 497640 CPU: 1587.52, 0.00311206/step Wall: 1587.52, 0.00311206/step, 0.00204013 hours remaining, 238.093750 MB of memory in use. ENERGY: 497640 4007.3193 20479.8069 14519.9725 252.2984 -202315.9731 2666.9229 108.9496 0.0000 51819.9276 -108460.7759 297.8098 -160280.7035 -108099.4176 299.5800 -45.1511 -15.6521 764509.3153 2.4293 2.4258 PRESSURE: 497680 15.4175 -37.2949 -131.546 -36.1266 35.1225 10.8522 -193.818 15.5986 -244.657 GPRESSURE: 497680 39.811 -37.7646 -173.373 -104.237 50.0799 60.9972 -167.256 62.9062 -186.645 PRESSAVG: 497680 -36.9788 -34.0671 55.3637 -37.7837 -80.428 43.4097 35.7752 18.8052 63.4413 GPRESSAVG: 497680 -43.4009 -47.3767 65.4664 -34.7773 -76.6145 46.5763 29.174 13.5284 66.8554 TIMING: 497680 CPU: 1587.65, 0.003085/step Wall: 1587.65, 0.003085/step, 0.00198811 hours remaining, 238.093750 MB of memory in use. ENERGY: 497680 3994.3772 20470.2803 14480.4095 269.6717 -202797.7603 2798.1764 112.3472 0.0000 52098.5103 -108573.9876 299.4109 -160672.4979 -108202.6321 299.0130 -64.7057 -32.2515 763196.5313 -17.9885 -17.7200 PRESSURE: 497720 196.911 -167.945 153.982 -176.438 169.327 -66.1224 53.5361 -57.2449 -140.587 GPRESSURE: 497720 280.471 -59.5724 119.158 -103.889 127.191 -136.308 57.5637 66.2203 -105.6 PRESSAVG: 497720 3.74694 -81.0587 49.5141 -84.8529 77.0658 -84.9015 -33.2804 -77.2385 -20.3554 GPRESSAVG: 497720 17.2086 -66.3114 41.636 -93.8679 68.5275 -77.5378 -18.5298 -76.8128 -23.8016 TIMING: 497720 CPU: 1587.77, 0.00312724/step Wall: 1587.77, 0.00312724/step, 0.00198059 hours remaining, 238.093750 MB of memory in use. ENERGY: 497720 3899.5261 20550.8792 14576.1459 245.9175 -202755.6184 2898.7062 116.7531 0.0000 51939.1241 -108528.5663 298.4949 -160467.6904 -108158.7252 298.9162 75.2169 100.6873 763105.4788 20.1524 20.6448 PRESSURE: 497760 78.8803 62.1081 118.383 65.0183 404.871 143.887 8.08941 159.716 -143.615 GPRESSURE: 497760 122.017 3.11736 77.1254 37.9361 437.115 74.3917 -40.4096 167.673 -117.041 PRESSAVG: 497760 36.2292 -27.4754 247.416 -30.5521 -29.2064 53.5207 131.61 72.4807 -14.8674 GPRESSAVG: 497760 26.3287 -30.2211 255.567 -27.2016 -18.6752 45.3563 124.792 66.0452 -15.134 TIMING: 497760 CPU: 1587.9, 0.00313936/step Wall: 1587.9, 0.00313936/step, 0.00195338 hours remaining, 238.093750 MB of memory in use. ENERGY: 497760 4031.0098 20475.4144 14518.8629 246.9788 -203010.5862 3073.5216 118.5782 0.0000 51913.9856 -108632.2350 298.3504 -160546.2205 -108273.1275 299.0903 113.3788 147.3637 762734.8700 -2.6149 -2.4935 PRESSURE: 497800 388.993 90.6164 20.4347 70.142 291.457 203.266 -28.8149 215.699 327.322 GPRESSURE: 497800 438.914 128.609 29.2141 86.0212 301.43 153.384 -72.2524 247.974 305.021 PRESSAVG: 497800 62.1912 -17.7484 43.4551 -24.6978 60.2962 46.9462 -35.9396 53.8332 -40.7421 GPRESSAVG: 497800 61.8218 -26.1342 31.8232 -21.7452 62.3219 55.5618 -27.7496 48.4403 -41.4222 TIMING: 497800 CPU: 1588.02, 0.00309974/step Wall: 1588.02, 0.00309974/step, 0.00189428 hours remaining, 238.093750 MB of memory in use. ENERGY: 497800 3979.3995 20649.8540 14524.5515 245.4777 -203107.8608 2904.2016 119.2786 0.0000 52139.8277 -108545.2703 299.6483 -160685.0979 -108194.0839 299.7519 335.9241 348.4551 760889.7605 27.2485 27.5739 PRESSURE: 497840 -9.12705 -9.32775 -159.457 -34.5458 -360.594 -205.969 -140.236 -232.588 -399.833 GPRESSURE: 497840 -92.6061 5.73704 -88.0289 -39.866 -241.854 -206.673 -74.8651 -138.331 -341.081 PRESSAVG: 497840 148.16 18.832 80.0554 -3.43369 -47.7567 2.60015 78.1854 -2.70525 -30.5601 GPRESSAVG: 497840 149.28 9.61632 85.9843 0.239544 -51.4487 -0.619694 67.7645 5.93511 -28.2965 TIMING: 497840 CPU: 1588.15, 0.0031147/step Wall: 1588.15, 0.0031147/step, 0.00186882 hours remaining, 238.093750 MB of memory in use. ENERGY: 497840 4052.9623 20514.6708 14516.5410 246.4082 -202911.8437 2678.5337 115.4495 0.0000 52135.5962 -108651.6821 299.6240 -160787.2783 -108281.2587 299.7343 -256.5179 -225.1802 761957.7368 23.2812 23.1782 PRESSURE: 497880 -256.537 28.7466 64.3888 26.4829 67.5162 108.207 113.502 79.3253 201.059 GPRESSURE: 497880 -161.492 12.5649 65.9337 -88.0732 18.785 68.5709 30.59 126.604 237.869 PRESSAVG: 497880 -51.6312 -48.4958 -21.6852 -67.6338 42.8788 -14.7395 19.2674 -30.1191 -51.1104 GPRESSAVG: 497880 -44.1494 -38.9256 -26.9599 -68.017 34.8604 -16.3765 20.1225 -39.3567 -51.6668 TIMING: 497880 CPU: 1588.27, 0.00311956/step Wall: 1588.27, 0.00311956/step, 0.00183707 hours remaining, 238.093750 MB of memory in use. ENERGY: 497880 3937.1624 20602.5081 14581.8037 236.2634 -202769.3325 2610.4925 113.5042 0.0000 52041.2297 -108646.3684 299.0817 -160687.5980 -108287.0320 299.6430 4.0127 31.7208 761217.6860 -19.9543 -20.3186 PRESSURE: 497920 26.9424 -33.1987 255.701 19.3994 41.0651 -245.757 305.212 -235.971 -143.207 GPRESSURE: 497920 42.1587 52.954 232.738 -3.92889 131.123 -249.07 236.863 -45.819 -165.519 PRESSAVG: 497920 86.8382 -16.9505 15.0548 11.4291 -47.2485 -101.558 69.3141 -121.347 51.2728 GPRESSAVG: 497920 80.1505 -15.2894 17.8208 8.99583 -40.8151 -92.7689 74.456 -125.076 52.1168 TIMING: 497920 CPU: 1588.39, 0.00311189/step Wall: 1588.39, 0.00311189/step, 0.00179798 hours remaining, 238.093750 MB of memory in use. ENERGY: 497920 4011.4819 20586.0122 14518.5642 286.3613 -202634.0096 2472.0033 122.1706 0.0000 51897.4847 -108739.9314 298.2556 -160637.4161 -108379.3482 298.5184 -25.0666 2.5873 761575.9405 30.2875 30.4841 PRESSURE: 497960 -111.78 -41.3779 -180.017 33.2318 43.7011 182.752 -192.829 246.163 -254.081 GPRESSURE: 497960 -63.4227 -34.4044 -129.861 76.4257 72.1102 205.814 -70.4509 191.544 -250.301 PRESSAVG: 497960 2.16725 19.2105 16.084 91.7451 -35.5639 -51.022 32.4909 -10.1408 23.0729 GPRESSAVG: 497960 9.39293 17.0638 3.64352 96.0875 -39.01 -61.4037 32.5925 -1.47069 19.3696 TIMING: 497960 CPU: 1588.52, 0.00308597/step Wall: 1588.52, 0.00308597/step, 0.00174871 hours remaining, 238.093750 MB of memory in use. ENERGY: 497960 3982.6342 20479.3563 14543.6390 251.2496 -202949.1911 2822.7198 116.6829 0.0000 51903.1908 -108849.7185 298.2884 -160752.9092 -108476.5924 298.4169 -107.3868 -80.5379 762251.2763 -3.4413 -3.4158 PRESSURE: 498000 -29.2082 -254.523 268.289 -201.746 -153.695 -301.853 202.556 -279.201 6.7671 GPRESSURE: 498000 -35.3694 -290.296 336.957 -261.302 -71.2046 -223.301 130.077 -93.9402 20.4709 PRESSAVG: 498000 81.7104 -90.2897 90.5473 -25.6363 -112.396 4.36529 52.0052 49.9729 -37.4911 GPRESSAVG: 498000 85.8458 -88.9359 101.522 -35.6727 -111.134 8.39909 50.056 47.6653 -43.0961 TIMING: 498000 CPU: 1588.65, 0.00321639/step Wall: 1588.65, 0.00321639/step, 0.00178688 hours remaining, 238.093750 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: 498000 3994.2800 20578.6918 14573.1882 242.6380 -202649.0548 2635.9728 114.6273 0.0000 51715.8735 -108793.7832 297.2118 -160509.6567 -108437.3526 298.2812 -58.7120 -28.7010 763558.0132 -22.7256 -22.7948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 498000 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: 498040 37.4204 -29.3246 197.647 1.06576 38.4122 152.656 69.4043 176.083 -288.479 GPRESSURE: 498040 -2.71413 -10.0764 209.017 11.2365 88.0839 171.89 58.1097 122.007 -221.017 PRESSAVG: 498040 -6.88698 -74.3277 136.656 -29.5506 -21.8474 22.7713 23.7899 45.2645 77.3977 GPRESSAVG: 498040 -23.5367 -70.239 136.928 -20.4996 -15.3232 24.7256 26.3462 47.6818 87.0124 TIMING: 498040 CPU: 1588.8, 0.00393553/step Wall: 1588.8, 0.00393554/step, 0.00214268 hours remaining, 238.093750 MB of memory in use. ENERGY: 498040 3922.1356 20514.8623 14559.6710 247.6405 -203171.1757 2875.1677 110.9035 0.0000 52084.4980 -108856.2970 299.3303 -160940.7951 -108502.0885 298.2232 -70.8822 -45.2156 763665.1130 16.2211 16.0509 PRESSURE: 498080 246.442 -226.446 37.3793 -217.401 199.385 -317.8 -75.8508 -339.76 -78.055 GPRESSURE: 498080 296.362 -101.881 -13.8993 -143.463 228.118 -296.111 16.1051 -186.049 -79.6256 PRESSAVG: 498080 -18.0766 -102.304 149.861 -90.2637 35.7097 66.7892 19.2151 58.0049 1.28013 GPRESSAVG: 498080 -6.87446 -103.941 156.804 -102.202 29.4291 55.672 11.2837 67.7138 -4.14555 TIMING: 498080 CPU: 1588.93, 0.00311427/step Wall: 1588.93, 0.00311427/step, 0.00166094 hours remaining, 238.093750 MB of memory in use. ENERGY: 498080 3921.0406 20573.8186 14553.0164 248.9562 -203272.8179 3052.1318 119.1604 0.0000 51993.0648 -108811.6292 298.8049 -160804.6940 -108455.5586 298.6691 122.5907 148.2849 763358.0783 6.3044 6.1364 PRESSURE: 498120 -176.866 -201.097 49.6607 -176.85 147.384 324.531 -32.8402 289.076 -40.2341 GPRESSURE: 498120 -194.894 -312.364 19.9916 -54.879 221.051 203.896 -67.8233 232.296 -0.527939 PRESSAVG: 498120 59.3159 -40.8304 52.6003 -28.6767 -112.628 174.254 -39.1389 146.027 -31.2026 GPRESSAVG: 498120 53.9515 -42.0593 44.0719 -15.0565 -108.369 175.428 -31.633 143.791 -29.0844 TIMING: 498120 CPU: 1589.05, 0.00309671/step Wall: 1589.05, 0.00309671/step, 0.00161717 hours remaining, 238.093750 MB of memory in use. ENERGY: 498120 3870.6402 20438.5269 14448.1525 248.1577 -202594.2060 2876.7839 110.6016 0.0000 51850.8042 -108750.5390 297.9873 -160601.3432 -108388.9631 298.4647 -23.2386 8.5430 764193.3308 -28.1715 -27.8340 PRESSURE: 498160 -153.977 68.8538 17.1553 99.327 -37.4616 -34.2469 -97.8948 -54.826 -146.47 GPRESSURE: 498160 -0.15928 12.7179 -45.6477 150.917 -80.4463 26.0747 -84.3847 -69.9517 -186.388 PRESSAVG: 498160 22.2403 58.5491 16.5476 92.0304 -0.344796 81.5659 -76.5263 41.0616 104.235 GPRESSAVG: 498160 22.7131 55.7992 10.0256 89.3141 -2.1771 91.1163 -75.2906 42.2746 104.563 TIMING: 498160 CPU: 1589.18, 0.00308524/step Wall: 1589.18, 0.00308524/step, 0.0015769 hours remaining, 238.093750 MB of memory in use. ENERGY: 498160 3964.9842 20508.2124 14487.5304 238.6828 -202962.3500 2793.4207 114.8952 0.0000 52131.1070 -108723.5175 299.5982 -160854.6245 -108357.3811 298.3758 -112.6364 -88.9978 764349.7422 42.0434 41.6996 PRESSURE: 498200 -588.014 -223.316 7.45622 -200.913 -92.6597 25.8063 -28.7434 2.35244 -535.551 GPRESSURE: 498200 -567.277 -95.7738 -9.77246 -203.825 -66.3241 0.331269 -26.5785 -18.8472 -488.473 PRESSAVG: 498200 -78.4209 0.118032 88.8053 35.7021 -1.79811 -69.0455 3.75543 -96.4184 -98.7997 GPRESSAVG: 498200 -79.9229 8.89246 98.4166 25.2622 -3.17933 -66.0545 3.10962 -104.808 -96.9938 TIMING: 498200 CPU: 1589.3, 0.00307865/step Wall: 1589.3, 0.00307865/step, 0.00153933 hours remaining, 238.093750 MB of memory in use. ENERGY: 498200 4023.0729 20518.5423 14500.0495 244.6467 -203016.8547 2999.0636 110.0353 0.0000 51943.3503 -108678.0943 298.5191 -160621.4446 -108310.3811 298.4694 -405.4082 -374.0248 763581.6528 -59.6729 -60.0320 PRESSURE: 498240 77.786 35.3008 -26.6247 25.1294 -83.5083 48.8386 -5.24656 22.0318 -108.097 GPRESSURE: 498240 29.1879 22.3968 -16.999 9.81469 11.5501 123.429 -41.1664 -22.4767 -83.1403 PRESSAVG: 498240 -31.4213 -52.7259 -61.3194 -52.4749 110.098 3.21947 -65.1636 -22.3201 3.24074 GPRESSAVG: 498240 -31.6494 -52.0621 -59.7339 -48.0811 111.974 -2.07503 -76.5498 -30.2642 2.78315 TIMING: 498240 CPU: 1589.42, 0.00309361/step Wall: 1589.42, 0.00309361/step, 0.00151243 hours remaining, 238.093750 MB of memory in use. ENERGY: 498240 3955.8509 20409.2020 14555.6022 258.6124 -202881.3541 2903.2678 112.6174 0.0000 51905.0152 -108781.1862 298.2988 -160686.2014 -108415.2678 298.3530 -37.9397 -14.1341 763910.1684 27.3059 27.7025 PRESSURE: 498280 222.811 37.2543 -271.8 21.2896 -38.4957 79.141 -241.341 81.1427 -440.99 GPRESSURE: 498280 221.576 102.159 -269.008 38.4786 30.8551 -54.2124 -157.374 83.1591 -416.771 PRESSAVG: 498280 95.1873 14.1869 -10.1512 -0.734533 -24.695 -114.037 20.7876 -131.903 1.29038 GPRESSAVG: 498280 100.379 9.96452 -11.8573 -1.24406 -23.7281 -118.05 33.1863 -120.224 -3.45876 TIMING: 498280 CPU: 1589.55, 0.00312371/step Wall: 1589.55, 0.0031237/step, 0.00149244 hours remaining, 238.093750 MB of memory in use. ENERGY: 498280 4040.4390 20332.6733 14534.0048 257.6309 -203205.5747 3303.1821 116.4911 0.0000 51816.5491 -108804.6043 297.7904 -160621.1534 -108439.6887 297.9024 -85.5583 -54.7799 762847.4584 23.9276 24.3974 PRESSURE: 498320 232.94 -239.625 29.7999 -236.655 -21.7277 -93.0114 106.985 -101.359 -208.234 GPRESSURE: 498320 212.456 -197.094 50.616 -271.36 47.8504 -24.799 72.798 20.8147 -185.566 PRESSAVG: 498320 88.2521 22.2396 -14.1866 19.543 -29.126 -29.5054 39.0527 -29.8268 18.6773 GPRESSAVG: 498320 82.5397 14.7298 -12.4448 34.7271 -25.3327 -28.447 29.7604 -29.0261 20.848 TIMING: 498320 CPU: 1589.67, 0.00311886/step Wall: 1589.67, 0.00311886/step, 0.00145547 hours remaining, 238.093750 MB of memory in use. ENERGY: 498320 3950.2722 20525.7575 14462.8511 231.8755 -202875.4511 2803.3455 110.3938 0.0000 51993.5511 -108797.4045 298.8077 -160790.9555 -108438.9670 298.4477 0.9930 24.9134 764147.5028 25.9345 26.0183 PRESSURE: 498360 -102.517 66.4347 -175.827 51.157 -18.9275 -71.1712 -81.3948 -59.2955 112.255 GPRESSURE: 498360 18.0542 150.833 -230.483 -49.6714 41.2693 -152.158 -18.1144 -25.8473 23.0694 PRESSAVG: 498360 27.0228 3.36764 -120.587 -4.31932 -62.6557 -1.31733 -30.9239 0.648613 -38.0606 GPRESSAVG: 498360 25.765 8.01758 -126.103 -18.2378 -62.69 -2.72228 -27.6442 4.19473 -37.9838 TIMING: 498360 CPU: 1589.8, 0.00310376/step Wall: 1589.8, 0.00310377/step, 0.00141394 hours remaining, 238.093750 MB of memory in use. ENERGY: 498360 3995.2265 20385.1480 14515.6591 257.9571 -203087.7975 3101.9770 112.3332 0.0000 51953.2299 -108766.2667 298.5759 -160719.4966 -108405.9885 298.5731 -3.0630 27.4643 764443.6578 -24.5645 -24.9696 PRESSURE: 498400 159.316 -31.8202 -215.738 -44.2004 283.317 117.269 -202.345 116.704 93.3718 GPRESSURE: 498400 69.2255 -2.32133 -204.173 -46.4831 338.177 173.704 -247.354 75.1709 198.107 PRESSAVG: 498400 70.9967 65.4852 -58.2747 51.1127 -86.9483 -11.7552 2.38131 -8.48464 60.2956 GPRESSAVG: 498400 76.4186 65.5916 -59.8284 46.8979 -92.0924 -9.9371 3.33483 -18.0968 61.8896 TIMING: 498400 CPU: 1589.92, 0.00310544/step Wall: 1589.92, 0.00310544/step, 0.00138019 hours remaining, 238.093750 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: 498400 3965.9220 20474.5060 14537.1358 272.4207 -203362.2764 3246.1000 108.2735 0.0000 52098.8672 -108659.0511 299.4129 -160757.9183 -108298.3312 298.7515 178.6683 201.8364 763130.5077 14.7813 15.4053 PRESSURE: 498440 -196.865 -35.6483 -21.6919 -41.7857 -87.6035 11.3153 -22.4581 -39.4233 30.2068 GPRESSURE: 498440 -90.8597 -35.3415 112.248 -66.1448 -124.137 30.656 -83.1754 -93.3666 31.3537 PRESSAVG: 498440 -54.6299 -57.3742 -48.6415 -67.3598 26.5762 23.2596 -40.8629 3.35741 -52.2881 GPRESSAVG: 498440 -56.7986 -49.4185 -46.312 -50.5598 27.5176 21.3769 -44.9989 12.6733 -52.4177 TIMING: 498440 CPU: 1590.05, 0.00311753/step Wall: 1590.05, 0.00311753/step, 0.00135093 hours remaining, 238.093750 MB of memory in use. ENERGY: 498440 3971.5904 20501.9291 14527.0620 252.2317 -202663.8233 2595.5059 110.7948 0.0000 51966.6904 -108738.0190 298.6533 -160704.7094 -108378.8940 298.5526 -84.7539 -61.2145 765618.3714 -26.7806 -27.2329 PRESSURE: 498480 257.617 88.4344 -229.903 95.3558 396.277 131.541 -229.76 135.489 266.232 GPRESSURE: 498480 222.766 61.1775 -267.159 62.8548 390.956 98.1584 -220.859 120.892 394.028 PRESSAVG: 498480 -111.919 -68.8154 40.6484 -64.5516 260.854 41.1868 16.9932 10.4749 -34.3538 GPRESSAVG: 498480 -110.021 -74.7414 34.4871 -68.2174 261.482 50.8661 23.3534 -0.948416 -34.8703 TIMING: 498480 CPU: 1590.17, 0.0031154/step Wall: 1590.17, 0.0031154/step, 0.00131539 hours remaining, 238.093750 MB of memory in use. ENERGY: 498480 4040.6250 20601.6881 14524.6195 241.5130 -203284.0920 3411.7741 103.2506 0.0000 51675.5099 -108685.1118 296.9799 -160360.6217 -108327.6732 298.0881 306.7086 335.9169 762795.5889 38.1938 38.8638 PRESSURE: 498520 285.987 24.3735 93.894 -0.538098 176.745 1.22028 144.952 34.3042 371.48 GPRESSURE: 498520 290.841 14.0929 128.944 -29.7938 215.539 50.1773 -29.1928 85.7474 399.012 PRESSAVG: 498520 -65.2849 -32.1413 -58.2954 -38.1754 -83.2072 65.3451 -24.5776 90.3793 9.96117 GPRESSAVG: 498520 -64.7796 -40.3833 -50.8863 -47.8817 -83.2629 53.9962 -36.8751 89.6441 7.67761 TIMING: 498520 CPU: 1590.29, 0.00311404/step Wall: 1590.29, 0.00311405/step, 0.00128022 hours remaining, 238.093750 MB of memory in use. ENERGY: 498520 3968.1445 20430.1164 14516.2568 252.5856 -202859.6445 2824.0795 99.0898 0.0000 52048.3861 -108720.9858 299.1228 -160769.3719 -108359.1320 298.5704 278.0705 301.7973 763410.6851 -46.1770 -46.7883 PRESSURE: 498560 39.0098 -126.614 51.5174 -196.792 -6.73733 -241.124 111.328 -134.508 45.9659 GPRESSURE: 498560 37.1108 -116.778 91.7709 -92.8206 64.9559 -239.435 188.891 -54.0859 58.2385 PRESSAVG: 498560 -13.0737 43.4796 17.7296 -11.3321 -40.8615 -77.9897 75.6744 -0.512825 -39.5262 GPRESSAVG: 498560 -19.0576 51.8822 22.9489 -7.5456 -36.2528 -71.6278 88.8551 13.7868 -36.9762 TIMING: 498560 CPU: 1590.42, 0.00310526/step Wall: 1590.42, 0.00310525/step, 0.0012421 hours remaining, 238.093750 MB of memory in use. ENERGY: 498560 3993.4070 20563.2627 14491.5424 228.7272 -202816.8443 2982.0223 109.3044 0.0000 51754.6430 -108693.9352 297.4346 -160448.5783 -108347.1136 298.5840 26.0795 53.4351 764120.0173 -31.1538 -30.7622 PRESSURE: 498600 -320.119 143.831 -136.734 97.848 -273.474 -207.616 -154.7 -126.823 262.606 GPRESSURE: 498600 -318.47 114.344 -156.242 -115.077 -197.555 -96.9476 -136.265 -74.5058 239.807 PRESSAVG: 498600 -27.8601 21.3919 22.6125 -29.7203 -14.7253 -107.287 43.3121 0.0256799 49.6001 GPRESSAVG: 498600 -25.0618 16.996 22.6767 -28.4945 -18.4655 -110.166 40.9707 -9.43639 51.0781 TIMING: 498600 CPU: 1590.54, 0.00308998/step Wall: 1590.54, 0.00308998/step, 0.00120166 hours remaining, 238.093750 MB of memory in use. ENERGY: 498600 3929.0426 20625.4763 14540.5044 245.2152 -203096.2614 2973.7778 105.6743 0.0000 51997.4747 -108679.0961 298.8302 -160676.5708 -108318.0592 298.7940 -110.3290 -92.0726 764360.9271 2.3382 2.5169 PRESSURE: 498640 -308.92 -110.824 -161.912 -144.436 -553.69 21.2512 -170.402 -9.94913 -142.007 GPRESSURE: 498640 -199.622 -78.1874 22.9867 -96.7187 -563.487 -23.4712 -217.449 -5.74194 -155.077 PRESSAVG: 498640 19.3851 12.5755 50.7369 -31.0358 -14.7139 75.4354 32.6856 97.1032 -10.5915 GPRESSAVG: 498640 29.7592 12.7647 53.2044 -29.2248 -23.1401 81.0019 18.1933 97.9641 -13.2962 TIMING: 498640 CPU: 1590.67, 0.00310867/step Wall: 1590.67, 0.00310867/step, 0.00117439 hours remaining, 238.093750 MB of memory in use. ENERGY: 498640 3998.5871 20491.0254 14545.8870 259.0762 -202686.4388 2682.7887 108.9740 0.0000 51983.7352 -108616.3652 298.7512 -160600.1005 -108254.4575 298.2289 -334.8723 -306.0621 765378.0001 -1.9734 -2.2257 PRESSURE: 498680 151.857 -111.568 -46.8694 -123.976 -175.722 -5.12412 -63.4802 -78.1613 -568.053 GPRESSURE: 498680 79.7802 -182.171 16.8045 -139.296 -98.6375 -15.8114 -142.096 -18.4937 -494.771 PRESSAVG: 498680 72.1317 4.21279 -0.804543 -14.0423 -69.7073 35.3979 -13.8396 -14.3406 -31.5306 GPRESSAVG: 498680 59.4461 1.36737 -2.14659 -8.76968 -58.9812 29.2767 -3.39513 -17.14 -28.0026 TIMING: 498680 CPU: 1590.79, 0.00312512/step Wall: 1590.79, 0.00312512/step, 0.00114588 hours remaining, 238.093750 MB of memory in use. ENERGY: 498680 3939.8933 20685.3923 14533.0342 253.8313 -202717.6387 2715.6365 119.0500 0.0000 51909.9434 -108560.8575 298.3272 -160470.8009 -108207.8495 299.3976 -197.3061 -171.2093 764629.9536 -9.7021 -9.1792 PRESSURE: 498720 -20.0048 31.9792 -154.357 38.0908 -122.895 60.5268 -156.354 -120.987 3.96334 GPRESSURE: 498720 -14.9392 -64.6405 -197.344 159.346 -77.8452 140.545 -84.1698 -249.25 43.2703 PRESSAVG: 498720 -72.3123 51.9294 -56.0422 39.929 -14.1234 79.3083 -79.9331 -52.2416 0.733376 GPRESSAVG: 498720 -59.1057 55.7174 -60.9616 28.1284 -22.2594 84.4864 -78.699 -54.0296 -4.43198 TIMING: 498720 CPU: 1590.92, 0.00310065/step Wall: 1590.92, 0.00310065/step, 0.00110245 hours remaining, 238.093750 MB of memory in use. ENERGY: 498720 3997.5048 20669.8365 14548.3610 255.9668 -202834.2290 2779.7318 114.4909 0.0000 51979.3242 -108489.0130 298.7259 -160468.3372 -108140.2821 298.7574 -46.3120 -16.5047 764264.8006 -28.5675 -28.5990 PRESSURE: 498760 49.6635 85.4705 66.2772 127.429 330.811 -140.322 115.269 -251.742 240.286 GPRESSURE: 498760 43.7548 95.2365 113.659 49.4803 338.297 -84.7476 41.2706 -155.318 302.991 PRESSAVG: 498760 -58.0308 7.11886 -38.3735 34.0368 115.799 19.5442 -5.37534 -131.813 20.0841 GPRESSAVG: 498760 -66.3263 10.4839 -40.093 39.3907 128.054 12.0658 -6.70567 -126.422 16.98 TIMING: 498760 CPU: 1591.04, 0.00312609/step Wall: 1591.04, 0.00312609/step, 0.00107676 hours remaining, 238.093750 MB of memory in use. ENERGY: 498760 4021.0313 20592.5206 14516.1398 252.4402 -203051.5779 2963.9179 110.6047 0.0000 52033.0212 -108561.9023 299.0345 -160594.9235 -108199.6482 299.3647 206.9203 228.3477 763304.4882 25.9507 26.2359 PRESSURE: 498800 93.6902 6.07607 -167.231 58.2451 39.0479 20.9667 -146.268 -65.7157 -190.227 GPRESSURE: 498800 172.041 -64.7093 -94.809 -21.5255 52.3292 -64.2602 -102.593 -24.9225 -201.459 PRESSAVG: 498800 -89.6509 22.5687 -46.9251 67.2566 18.8469 -64.7014 -10.8466 -159.429 15.7513 GPRESSAVG: 498800 -91.7134 28.3663 -41.7908 66.9814 13.4442 -54.2389 -12.9027 -163.188 22.7424 TIMING: 498800 CPU: 1591.17, 0.00309731/step Wall: 1591.17, 0.00309731/step, 0.00103244 hours remaining, 238.093750 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: 498800 3994.8931 20508.6900 14564.1774 248.0022 -203224.4859 3211.1692 111.1941 0.0000 52065.2038 -108521.1561 299.2194 -160586.3599 -108148.4098 298.6876 -19.1628 7.6372 764095.3180 -18.3509 -18.5090 PRESSURE: 498840 54.3671 -315.145 87.8161 -237.915 5.56009 -140.944 62.9929 -176.925 135.934 GPRESSURE: 498840 92.8496 -200.782 166.54 -76.4819 6.32671 -109.187 52.001 -125.059 183.394 PRESSAVG: 498840 20.6976 -101.206 18.2564 -23.7197 -36.8922 -51.7501 12.5008 -124.019 -34.106 GPRESSAVG: 498840 22.4637 -108.053 15.6957 -23.8305 -40.3756 -52.8555 22.0395 -127.676 -33.0098 TIMING: 498840 CPU: 1591.29, 0.00313384/step Wall: 1591.29, 0.00313384/step, 0.00100979 hours remaining, 238.093750 MB of memory in use. ENERGY: 498840 4023.5419 20435.0149 14617.4153 257.1508 -202630.5363 2740.2941 110.0885 0.0000 51929.4058 -108517.6250 298.4390 -160447.0308 -108158.0949 299.1445 65.2871 94.1900 764045.1364 -16.7669 -16.9739 PRESSURE: 498880 -69.3258 31.6152 12.434 126.59 -94.6163 -56.9828 -52.3201 -25.9657 94.9921 GPRESSURE: 498880 -53.8624 -124.383 47.5433 80.1102 -50.8085 -29.6783 -140.157 -72.5257 104.68 PRESSAVG: 498880 -117.517 -83.8416 -45.6616 -1.96483 73.8673 -89.9993 -89.164 -85.5546 5.1701 GPRESSAVG: 498880 -114.878 -92.3926 -42.2674 0.0302046 74.8152 -96.717 -92.5368 -82.6576 0.651835 TIMING: 498880 CPU: 1591.41, 0.00311173/step Wall: 1591.41, 0.00311173/step, 0.000968095 hours remaining, 238.093750 MB of memory in use. ENERGY: 498880 3984.3502 20417.6783 14469.9517 263.9869 -202548.0965 2661.1457 105.4801 0.0000 52127.9869 -108517.5165 299.5803 -160645.5035 -108145.8727 298.9815 -22.9833 0.0032 764360.5788 -12.8265 -13.1370 PRESSURE: 498920 -307.832 -268.733 205.423 -189.36 -140.525 152.743 54.4381 228.996 19.4821 GPRESSURE: 498920 -288.22 -308.459 258.296 -56.3636 -61.3151 176.13 52.9847 94.2314 2.95668 PRESSAVG: 498920 15.2833 -137.493 45.9879 -51.8569 30.272 12.6162 -74.2249 71.8429 -57.5364 GPRESSAVG: 498920 8.67238 -127.156 41.0059 -55.9977 29.7992 12.7329 -73.1558 79.3658 -49.5003 TIMING: 498920 CPU: 1591.54, 0.00312642/step Wall: 1591.54, 0.00312642/step, 0.000937926 hours remaining, 238.093750 MB of memory in use. ENERGY: 498920 4007.6079 20457.4290 14541.8560 272.6864 -202355.5958 2651.3596 114.3289 0.0000 51798.7994 -108511.5286 297.6884 -160310.3280 -108154.2367 298.7359 -142.9584 -115.5262 764387.0629 -3.9937 -3.6763 PRESSURE: 498960 31.3352 -124.635 237.101 -86.467 118.639 -121.196 93.523 -67.9663 -21.7263 GPRESSURE: 498960 58.9522 -202.987 315.582 -146.907 162.019 -140.029 106.19 103.292 -14.8062 PRESSAVG: 498960 -87.9961 -135.71 102.584 -72.5369 49.1129 24.2643 -61.5246 94.2744 -5.96836 GPRESSAVG: 498960 -86.712 -138.552 108.713 -68.8404 55.1088 18.3707 -71.4113 96.5252 -13.2112 TIMING: 498960 CPU: 1591.66, 0.00311814/step Wall: 1591.66, 0.00311814/step, 0.000900795 hours remaining, 238.093750 MB of memory in use. ENERGY: 498960 4023.5622 20503.5559 14455.1516 259.3525 -202899.7625 2927.7359 120.1428 0.0000 52102.3714 -108507.8902 299.4330 -160610.2616 -108146.2392 299.1668 42.7494 68.7216 764480.3779 -14.9505 -14.9381 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 499000 WRITING COORDINATES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 499000 300.828 -63.0224 -65.4403 -48.4228 127.045 -113.244 -102.379 -73.7086 285.58 GPRESSURE: 499000 289.724 -162.684 -60.8815 65.1755 142.992 -75.6408 -17.7549 -126.398 358.101 PRESSAVG: 499000 -7.41 -170.395 55.3057 -152.076 23.8317 53.7025 -30.8699 97.8721 85.7917 GPRESSAVG: 499000 -2.33941 -171.116 49.0351 -146.37 13.6684 61.495 -18.8529 94.5842 91.2042 TIMING: 499000 CPU: 1591.85, 0.00474959/step Wall: 1591.85, 0.00474959/step, 0.00131933 hours remaining, 238.093750 MB of memory in use. ENERGY: 499000 4027.6812 20483.8841 14514.9139 247.5974 -203342.2160 3410.6339 112.7858 0.0000 52073.7403 -108470.9795 299.2685 -160544.7198 -108104.8738 299.5328 237.8178 263.6057 763827.8483 34.0711 34.1777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 499000 PRESSURE: 499040 -308.93 105.49 -249.742 128.267 -162.052 13.95 -174.149 -48.8981 64.0303 GPRESSURE: 499040 -268.2 105.448 -199.241 189.297 -72.3173 -2.79229 -197.577 -113.314 9.50269 PRESSAVG: 499040 -81.074 7.71068 -29.3796 26.3319 -28.9854 71.95 -1.50887 49.2372 63.3992 GPRESSAVG: 499040 -81.7352 12.0005 -28.1423 21.3732 -21.6014 58.3488 1.21026 49.5762 55.193 TIMING: 499040 CPU: 1591.98, 0.00316498/step Wall: 1591.98, 0.00316498/step, 0.000843995 hours remaining, 238.093750 MB of memory in use. ENERGY: 499040 4009.0255 20411.6040 14528.8794 269.6113 -203198.5388 3055.4985 122.7599 0.0000 52324.3837 -108476.7764 300.7090 -160801.1601 -108111.6634 299.6974 -135.6507 -110.3382 764524.7938 -15.5534 -16.0479 PRESSURE: 499080 -201.278 112.114 -138.946 60.4919 192.15 192.903 13.6239 76.515 -445.401 GPRESSURE: 499080 -196.543 132.425 -169.488 78.5211 208.586 186.341 -79.8179 44.7242 -383.748 PRESSAVG: 499080 -161.011 11.2486 -176.634 -2.31795 -3.65925 130.595 -66.4167 20.0679 -15.2095 GPRESSAVG: 499080 -163.6 6.04354 -173.713 -10.5704 -7.31644 139.94 -72.6358 21.2531 -7.75135 TIMING: 499080 CPU: 1592.11, 0.00309664/step Wall: 1592.11, 0.00309664/step, 0.000791364 hours remaining, 238.093750 MB of memory in use. ENERGY: 499080 3974.5832 20459.9974 14491.1731 234.6382 -202604.2436 2739.1614 116.9628 0.0000 52071.5639 -108516.1636 299.2560 -160587.7275 -108143.3959 298.7599 -151.5099 -123.9017 765692.3710 -59.9598 -59.5560 PRESSURE: 499120 -183.916 -33.6689 -61.7506 -135.524 5.45076 274.537 104.645 248.97 294.015 GPRESSURE: 499120 -224.548 4.21848 -61.4176 -100.669 92.057 194.789 162.038 239.872 313.83 PRESSAVG: 499120 -206.761 -14.9316 -91.6362 -87.3812 145.946 106.776 77.5283 39.217 -7.59977 GPRESSAVG: 499120 -205.391 -6.24817 -97.6384 -78.6556 150.104 109.403 83.8971 37.1885 -12.8025 TIMING: 499120 CPU: 1592.23, 0.0031063/step Wall: 1592.23, 0.0031063/step, 0.000759317 hours remaining, 238.093750 MB of memory in use. ENERGY: 499120 3969.6823 20532.3798 14603.2426 247.6705 -203197.7648 3358.5279 108.3403 0.0000 51945.5625 -108432.3589 298.5319 -160377.9214 -108076.3356 298.5712 38.5166 60.4463 765075.4976 -22.8049 -22.6966 PRESSURE: 499160 42.8871 101.349 67.045 -30.1564 195.718 12.0116 186.745 35.1831 51.0744 GPRESSURE: 499160 95.2438 118.405 -19.893 -40.3926 202.993 22.7619 276.738 35.0843 93.2063 PRESSAVG: 499160 12.1488 64.0159 -71.4465 -56.465 43.3467 138.656 67.0802 148.694 64.7748 GPRESSAVG: 499160 13.1955 54.4783 -68.3664 -59.5023 39.2999 140.875 62.8791 161.377 68.2322 TIMING: 499160 CPU: 1592.35, 0.00312458/step Wall: 1592.35, 0.00312458/step, 0.00072907 hours remaining, 238.093750 MB of memory in use. ENERGY: 499160 3925.8883 20522.6047 14585.1510 235.7328 -203426.2497 3448.1587 109.7844 0.0000 52218.4985 -108380.4313 300.1004 -160598.9298 -108026.8893 299.6058 96.5599 130.4811 763730.5926 40.0901 40.2426 PRESSURE: 499200 -73.575 -53.7578 -294.404 -95.6682 300.077 -28.2455 -242.396 -13.9739 -112.704 GPRESSURE: 499200 -51.17 -132.128 -238.016 -59.7538 323.846 -53.5346 -241.908 -43.0765 -70.4666 PRESSAVG: 499200 -132.394 0.421991 -115.393 -92.3978 107.717 -63.1443 -28.8704 -48.8821 -32.0141 GPRESSAVG: 499200 -134.538 -6.28983 -117.607 -81.844 114.344 -69.5824 -29.8579 -56.9529 -37.2877 TIMING: 499200 CPU: 1592.48, 0.00310248/step Wall: 1592.48, 0.00310248/step, 0.00068944 hours remaining, 238.093750 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: 499200 3972.8491 20525.2026 14554.0342 250.1769 -202664.6540 2895.6335 102.6831 0.0000 52050.4976 -108313.5768 299.1349 -160364.0744 -107947.5903 300.1181 37.9326 67.4031 765146.4230 -18.8970 -19.1604 PRESSURE: 499240 -116.843 -58.4924 -223.552 -46.6727 -278.373 -166.113 -200.389 -169.418 -192.93 GPRESSURE: 499240 -12.4962 -125.469 -178.93 -178.149 -279.408 -114.493 -240.25 -53.0225 -204.123 PRESSAVG: 499240 -39.4267 -115.043 -222.089 -129.261 126.742 -53.4738 -187.316 -43.5423 -20.793 GPRESSAVG: 499240 -39.2008 -109.772 -214.653 -141.386 121.252 -59.1271 -188.066 -39.7566 -16.8806 TIMING: 499240 CPU: 1592.6, 0.00310854/step Wall: 1592.6, 0.00310854/step, 0.000656247 hours remaining, 238.093750 MB of memory in use. ENERGY: 499240 4031.3713 20475.2758 14546.5160 232.3772 -203022.0460 3100.9150 97.8606 0.0000 52218.9576 -108318.7726 300.1031 -160537.7302 -107956.4510 300.2773 -196.0489 -165.3424 764410.3826 22.1741 21.7235 PRESSURE: 499280 -59.3239 -230.28 -225.698 -186.786 -308.001 -30.5199 -227.204 -100.722 159.488 GPRESSURE: 499280 19.8601 -137.675 -209.156 -79.9915 -276.848 -100.068 -149.767 -101.231 110.737 PRESSAVG: 499280 -44.7621 -133.215 -61.6589 -105.355 49.2008 22.8291 -51.6982 -15.6142 50.0513 GPRESSAVG: 499280 -41.2257 -123.569 -65.0242 -108.814 49.4779 37.6459 -57.973 -23.3981 46.3644 TIMING: 499280 CPU: 1592.73, 0.00311386/step Wall: 1592.73, 0.00311386/step, 0.000622772 hours remaining, 238.093750 MB of memory in use. ENERGY: 499280 3967.9014 20484.1235 14633.8092 272.2773 -202954.8557 2991.8509 108.0427 0.0000 52028.5756 -108468.2752 299.0089 -160496.8507 -108101.7102 299.3176 -69.2792 -48.7502 764467.4392 18.1633 18.2055 PRESSURE: 499320 343.799 52.0471 -61.7723 70.2594 64.0881 98.9533 -92.9523 43.3581 98.4118 GPRESSURE: 499320 395.339 28.5688 -65.8041 17.9489 46.097 65.0364 -84.4847 133.133 178.203 PRESSAVG: 499320 -0.833392 -81.0768 -83.6795 -43.7053 -16.0083 7.74565 -92.575 -70.8861 -28.8489 GPRESSAVG: 499320 -8.05235 -90.2078 -83.8124 -39.0641 -13.5457 4.72225 -84.9785 -67.973 -24.4768 TIMING: 499320 CPU: 1592.85, 0.00310649/step Wall: 1592.85, 0.00310648/step, 0.00058678 hours remaining, 238.093750 MB of memory in use. ENERGY: 499320 3959.9147 20445.2834 14510.2229 242.6451 -202969.8865 3060.8484 105.8006 0.0000 52207.7173 -108437.4541 300.0385 -160645.1715 -108069.5785 298.7540 168.7663 206.5466 763674.7338 -15.2302 -15.3583 PRESSURE: 499360 191.471 -43.753 119.911 -59.0015 -6.35768 -28.7823 67.011 -58.9554 -52.5654 GPRESSURE: 499360 199.043 -22.9889 42.6568 -23.6241 46.2407 -35.5033 10.3042 -24.5451 -32.4382 PRESSAVG: 499360 33.6304 -68.5992 -93.0841 -67.3043 -102.638 72.4639 -139.122 21.6423 -39.131 GPRESSAVG: 499360 34.1982 -59.2972 -99.4607 -75.4494 -102.938 67.5321 -140.594 16.995 -40.1121 TIMING: 499360 CPU: 1592.98, 0.00311202/step Wall: 1592.98, 0.00311202/step, 0.000553248 hours remaining, 238.093750 MB of memory in use. ENERGY: 499360 3924.5807 20588.5182 14517.2098 248.0780 -202770.8295 2823.4859 110.2939 0.0000 52244.0524 -108314.6106 300.2473 -160558.6630 -107949.3798 299.8342 44.1826 70.9485 763839.0563 -36.0461 -36.2838 PRESSURE: 499400 313.817 -84.6095 164.745 -107.177 151.078 -94.7068 79.8299 -72.564 354.684 GPRESSURE: 499400 280.073 -66.527 213.804 -105.036 231.465 -224.929 79.9273 -15.0581 379 PRESSAVG: 499400 23.9141 -38.6561 101.579 -64.8934 -40.5357 -1.97725 28.6743 10.2321 -0.272954 GPRESSAVG: 499400 22.59 -42.1608 111.381 -51.7347 -42.2176 -9.11526 30.334 16.4022 0.33777 TIMING: 499400 CPU: 1593.1, 0.00310679/step Wall: 1593.1, 0.00310679/step, 0.000517798 hours remaining, 238.093750 MB of memory in use. ENERGY: 499400 3913.9430 20642.9890 14561.6323 259.5362 -202918.6830 2995.2717 116.8290 0.0000 52122.1061 -108306.3758 299.5465 -160428.4819 -107944.7939 299.8542 273.1932 296.8458 763517.5399 -5.6315 -6.4300 PRESSURE: 499440 7.7665 -138.915 99.7528 -153.997 -46.0658 -194.782 53.7388 -118.247 -194.685 GPRESSURE: 499440 80.2683 -182.891 38.4154 -203.681 13.6166 -163.114 25.821 -18.3789 -222.256 PRESSAVG: 499440 -63.047 -138.054 113.361 -152.451 38.767 -16.7359 41.3677 27.664 15.1997 GPRESSAVG: 499440 -57.7288 -150.288 109.095 -167.681 34.8041 -7.32123 41.8777 27.3487 15.6247 TIMING: 499440 CPU: 1593.22, 0.00310861/step Wall: 1593.22, 0.00310861/step, 0.000483561 hours remaining, 238.093750 MB of memory in use. ENERGY: 499440 3957.8257 20530.6334 14550.8441 244.8749 -202778.1164 3004.4568 120.8532 0.0000 52149.1485 -108219.4797 299.7019 -160368.6282 -107854.3096 299.7900 -77.6616 -42.7904 764304.5029 -3.0268 -2.4333 PRESSURE: 499480 -148.037 335.704 30.3899 339.186 -224.77 246.741 14.914 305.191 296.536 GPRESSURE: 499480 -116.289 367.277 77.7071 262.248 -126.821 229.266 -100.367 190.637 244.033 PRESSAVG: 499480 97.3993 -78.5426 171.011 -88.0678 -27.9366 -58.1206 149.109 6.64829 60.1231 GPRESSAVG: 499480 87.3486 -67.4599 172.012 -72.184 -12.8373 -54.9209 136.8 4.16201 54.1733 TIMING: 499480 CPU: 1593.35, 0.00309003/step Wall: 1593.35, 0.00309003/step, 0.000446338 hours remaining, 238.093750 MB of memory in use. ENERGY: 499480 3953.1355 20605.5759 14558.4373 250.4364 -203006.9057 3112.6592 120.9605 0.0000 52103.6807 -108302.0201 299.4406 -160405.7008 -107946.9465 299.9177 -25.4239 0.3076 763957.7607 43.1953 42.8949 PRESSURE: 499520 37.7219 -140.399 200.232 -90.8701 -56.5078 -41.491 147.688 -59.6238 302.536 GPRESSURE: 499520 122.244 -184.759 245.25 -112.443 -53.0274 67.2626 -0.135578 -14.5923 306.634 PRESSAVG: 499520 -39.5522 -8.27864 24.5359 16.7671 -93.9736 -106.631 -10.3323 -81.9247 10.9427 GPRESSAVG: 499520 -27.1534 -8.49368 20.6779 5.6918 -107.965 -101.121 4.0886 -76.276 11.8844 TIMING: 499520 CPU: 1593.47, 0.00310468/step Wall: 1593.47, 0.00310468/step, 0.000413958 hours remaining, 238.093750 MB of memory in use. ENERGY: 499520 3987.5477 20509.8611 14543.7646 244.3616 -202886.1819 2852.4883 126.6297 0.0000 52297.8208 -108323.7081 300.5563 -160621.5290 -107957.5041 299.9927 94.5832 125.2837 763479.0914 -40.8610 -41.0779 PRESSURE: 499560 -5.05739 -96.4508 179.001 -42.5487 -152.249 219.921 127.09 166.252 -31.2988 GPRESSURE: 499560 47.7793 56.4527 283.942 117.476 -110.886 186.875 130.755 196.736 -54.1516 PRESSAVG: 499560 -28.5135 -33.6807 67.3495 18.4035 66.7535 64.089 -5.25957 21.6519 60.8423 GPRESSAVG: 499560 -36.3348 -36.059 66.877 30.8051 69.3074 46.512 -8.85945 14.7941 66.6906 TIMING: 499560 CPU: 1593.6, 0.00311898/step Wall: 1593.6, 0.00311897/step, 0.000381208 hours remaining, 238.093750 MB of memory in use. ENERGY: 499560 4064.3406 20472.6269 14535.8667 269.8174 -202705.5925 2837.2029 118.6965 0.0000 52013.7301 -108393.3115 298.9236 -160407.0416 -108030.1053 299.5758 -62.8686 -39.0861 763125.7717 33.0274 33.2211 PRESSURE: 499600 -49.9133 -194.62 -94.6774 -162.071 -149.749 550.732 -66.9106 446.298 -2.35955 GPRESSURE: 499600 -8.30237 -277.116 1.53088 -293.108 -46.7106 677.932 -113.78 443.402 -42.4986 PRESSAVG: 499600 2.29236 -85.3984 42.0429 -42.7357 -120.656 144.907 44.149 68.8138 -45.0521 GPRESSAVG: 499600 4.01499 -86.6893 49.3061 -48.3333 -118.098 150.608 43.0993 70.6183 -49.7011 TIMING: 499600 CPU: 1593.72, 0.0031038/step Wall: 1593.72, 0.0031038/step, 0.000344866 hours remaining, 238.093750 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: 499600 3957.0800 20267.8284 14582.1791 259.8410 -202454.5673 2713.4890 116.4780 0.0000 52204.5547 -108353.1170 300.0203 -160557.6718 -107982.4651 299.1455 -67.3406 -32.5039 763463.5367 -54.4721 -54.5949 PRESSURE: 499640 -109.369 -19.8926 -260.55 11.6586 -30.4751 -226.544 -177.592 -364.465 -133.575 GPRESSURE: 499640 -73.5634 -16.9087 -295.001 55.0683 -68.3494 -107.369 -118.022 -394.014 -75.8011 PRESSAVG: 499640 -36.1404 -30.899 -55.2396 0.35043 85.0379 178.15 4.1192 55.4957 -59.2878 GPRESSAVG: 499640 -32.332 -35.9855 -58.6398 9.23132 83.8985 183.562 3.94537 58.3751 -61.4313 TIMING: 499640 CPU: 1593.85, 0.00312161/step Wall: 1593.85, 0.00312161/step, 0.000312161 hours remaining, 238.093750 MB of memory in use. ENERGY: 499640 3939.5275 20440.2674 14540.9959 271.5035 -202863.6558 2990.3025 117.4411 0.0000 52168.7559 -108394.8619 299.8146 -160563.6178 -108038.0668 299.1509 -91.1397 -72.5713 763053.1647 -3.4634 -3.2883 PRESSURE: 499680 -54.6982 -76.8235 166.158 -15.1374 -87.2598 236.981 173.035 112.232 -294.911 GPRESSURE: 499680 -27.386 -125.325 150.5 -168.098 -67.1789 244.167 189.759 68.9911 -236.435 PRESSAVG: 499680 -50.3605 25.6084 -123.468 69.2918 -30.4755 164.622 -68.234 19.7535 22.7988 GPRESSAVG: 499680 -55.2813 27.648 -132.199 52.4763 -30.465 161.633 -59.4712 15.3003 27.8917 TIMING: 499680 CPU: 1593.97, 0.00311301/step Wall: 1593.97, 0.00311301/step, 0.000276712 hours remaining, 238.093750 MB of memory in use. ENERGY: 499680 3986.6329 20482.4028 14527.2682 248.5762 -202212.0307 2437.2524 111.5135 0.0000 52035.1233 -108383.2613 299.0466 -160418.3846 -108013.3256 299.5481 -145.6229 -110.3332 763754.5945 -19.3457 -19.2849 PRESSURE: 499720 314.632 -121.162 125.65 -89.0208 -124.043 100.57 66.6162 17.3841 -63.9859 GPRESSURE: 499720 324.914 -55.1305 213.133 -48.3574 -151.055 3.54111 42.9177 137.521 17.1671 PRESSAVG: 499720 39.2031 -219.69 169.229 -165.16 -43.6029 60.3497 137.156 -41.9986 -59.9849 GPRESSAVG: 499720 38.6098 -218.502 173.711 -160.431 -43.4522 58.0328 123.025 -34.2937 -59.7975 TIMING: 499720 CPU: 1594.1, 0.00312728/step Wall: 1594.1, 0.00312728/step, 0.000243233 hours remaining, 238.093750 MB of memory in use. ENERGY: 499720 3967.6494 20519.8368 14508.0235 254.2604 -202686.2559 2827.0607 108.6913 0.0000 52066.8701 -108433.8637 299.2290 -160500.7338 -108079.4123 298.7882 42.2010 63.6754 762752.9079 -21.4616 -21.5466 PRESSURE: 499760 171.524 -5.01901 -169.856 -53.3795 -147.005 100.784 -263.565 27.1067 -47.2785 GPRESSURE: 499760 169.812 -97.0556 -88.9921 -203.651 -22.8516 70.3318 -320.777 -70.6298 -65.3906 PRESSAVG: 499760 85.1492 -122.013 -61.366 -130.922 -87.3574 57.8466 -134.855 -14.8278 15.2397 GPRESSAVG: 499760 90.653 -121.294 -58.3916 -138.595 -88.2467 55.976 -121.849 -20.9974 11.0831 TIMING: 499760 CPU: 1594.22, 0.00311671/step Wall: 1594.22, 0.00311671/step, 0.000207781 hours remaining, 238.093750 MB of memory in use. ENERGY: 499760 3943.8066 20515.2344 14546.3186 253.5197 -202953.6103 2984.2942 120.8257 0.0000 52121.7558 -108467.8554 299.5444 -160589.6112 -108101.4743 299.1362 -7.5867 27.1901 762949.3848 4.3439 4.4965 PRESSURE: 499800 190.361 62.0059 57.135 -37.1268 125.455 -228.757 -44.2024 -340.725 -72.8742 GPRESSURE: 499800 172.505 93.5644 93.8816 -4.66792 134.646 -216.858 44.1602 -257.141 10.264 PRESSAVG: 499800 31.354 23.3011 88.3687 -57.146 -38.0604 -42.7318 -20.2159 -132.784 8.91057 GPRESSAVG: 499800 36.1091 23.1912 89.9489 -47.0077 -44.3317 -34.3142 -26.7106 -132.286 9.48979 TIMING: 499800 CPU: 1594.34, 0.00308929/step Wall: 1594.34, 0.0030893/step, 0.000171628 hours remaining, 238.093750 MB of memory in use. ENERGY: 499800 3913.4507 20427.0534 14580.6885 239.5324 -202494.3192 2757.8630 115.9997 0.0000 52005.5785 -108454.1530 298.8768 -160459.7315 -108085.9589 299.0068 80.9806 105.8050 762970.6812 0.7347 0.4224 PRESSURE: 499840 -58.1471 -3.73367 -84.8548 -136.421 508.395 97.1728 -113.157 4.28871 102.854 GPRESSURE: 499840 8.8947 -49.7355 -45.2498 -87.6397 507.251 34.6301 -153.704 11.2543 109.15 PRESSAVG: 499840 -12.8037 75.357 72.1979 -36.1287 -36.8098 66.0274 8.03913 -38.4879 -2.78831 GPRESSAVG: 499840 -18.3658 81.0023 68.2514 -39.5293 -32.9792 56.5393 7.30716 -42.6157 -2.29284 TIMING: 499840 CPU: 1594.47, 0.00308611/step Wall: 1594.47, 0.00308611/step, 0.000137161 hours remaining, 238.093750 MB of memory in use. ENERGY: 499840 4016.6649 20492.5720 14558.9894 224.0804 -202865.1026 3031.4709 112.2690 0.0000 51967.5171 -108461.5389 298.6580 -160429.0560 -108114.1897 299.2785 184.3674 208.4319 761848.5135 -17.4673 -17.8793 PRESSURE: 499880 18.6632 164.136 7.74676 36.6856 47.8126 79.7713 47.522 -47.8838 111.826 GPRESSURE: 499880 116.265 151.133 1.73583 -75.695 50.6523 123.6 80.601 17.997 98.4273 PRESSAVG: 499880 -103.973 183.603 -54.524 45.7829 72.7328 5.36737 -40.8813 -105.846 73.2756 GPRESSAVG: 499880 -103.206 174.153 -55.4363 38.301 74.812 9.43741 -37.7041 -101.436 71.0395 TIMING: 499880 CPU: 1594.59, 0.00311315/step Wall: 1594.59, 0.00311315/step, 0.000103772 hours remaining, 238.093750 MB of memory in use. ENERGY: 499880 3943.4250 20565.9503 14564.4793 238.4616 -202988.9060 3078.2964 111.4227 0.0000 52084.9034 -108401.9673 299.3327 -160486.8707 -108041.8957 299.3226 59.4339 88.4483 762545.7679 14.0117 14.2153 PRESSURE: 499920 44.8013 29.3059 -46.4578 -74.2437 -144.262 227.364 -12.0806 172.873 -372.449 GPRESSURE: 499920 98.996 92.4757 -92.8549 32.9008 -150.323 176.025 -97.2391 87.6969 -358.24 PRESSAVG: 499920 180.568 -9.47006 -37.9769 -122.974 -88.3458 168.953 2.65576 78.7825 -0.201976 GPRESSAVG: 499920 179.405 -0.163141 -33.3262 -109.602 -89.5078 165.816 -11.1732 84.6137 0.95344 TIMING: 499920 CPU: 1594.72, 0.00311574/step Wall: 1594.72, 0.00311574/step, 6.92387e-05 hours remaining, 238.093750 MB of memory in use. ENERGY: 499920 4043.2920 20551.6991 14537.6570 236.5319 -202603.9899 2704.9407 111.0228 0.0000 52087.9677 -108330.8788 299.3503 -160418.8465 -107959.1498 299.3218 -157.3033 -136.5222 763739.1482 30.6735 30.2837 PRESSURE: 499960 -471.544 38.3315 19.1607 -35.209 87.6626 34.8057 11.1635 -5.00949 -376.575 GPRESSURE: 499960 -414.771 -105.329 43.8987 -33.7221 141.446 73.3176 107.862 21.5512 -406.045 PRESSAVG: 499960 60.6536 152.351 -71.2332 70.6801 -88.2038 161.181 -60.9481 111.181 -47.8408 GPRESSAVG: 499960 55.3329 136.784 -79.6189 67.8303 -86.4142 159.231 -51.4962 109.594 -43.2412 TIMING: 499960 CPU: 1594.84, 0.00312188/step Wall: 1594.84, 0.00312188/step, 3.46876e-05 hours remaining, 238.093750 MB of memory in use. ENERGY: 499960 4028.2617 20369.5148 14547.5926 255.4248 -202996.3814 3011.3592 110.6284 0.0000 52281.4076 -108392.1924 300.4620 -160673.6000 -108022.2033 300.3060 -253.4852 -226.4568 764014.6576 -25.1303 -24.7742 PRESSURE: 500000 240.552 -77.2496 303.291 -106.45 112.792 173.001 273.824 168.993 211.254 GPRESSURE: 500000 233.952 31.8164 189.499 22.0162 148.092 198.975 362.806 193.226 248.7 PRESSAVG: 500000 -1.08 51.9576 16.6154 -1.85018 101.764 0.374687 7.05939 -28.4217 115.491 GPRESSAVG: 500000 5.00621 67.439 25.3073 1.15005 100.809 7.7525 10.9926 -30.6618 108.216 TIMING: 500000 CPU: 1594.97, 0.00315419/step Wall: 1594.97, 0.00315419/step, 0 hours remaining, 238.093750 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: 500000 4020.7966 20581.2979 14582.2521 230.5331 -203208.9786 3231.9084 117.3335 0.0000 51942.4212 -108502.4358 298.5138 -160444.8570 -108137.9308 299.0755 188.1996 210.2480 763631.3185 72.0582 71.3435 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: 1608.702148 CPUTime: 1608.702148 Memory: 238.335938 MB [Partition 0][Node 0] End of program Application 48635817 resources: utime ~252978s, stime ~3688s, Rss ~248564, inblocks ~427308, outblocks ~5405594